REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2bib_1_A DATA FIRST_RESID 1 DATA SEQUENCE QESSGNKIHF INVQEGGSDA IILESNGHFA MVDTGEDYDF PDGSDSRYPW DATA SEQUENCE REGIETSYKH VLTDRVFRRL KELSVQKLDF ILVTHTHSDH IGNVDELLST DATA SEQUENCE YPVDRVYLKK YSDSRITNSE RLWDNLYGYD KVLQTATETG VSVIQNITQG DATA SEQUENCE DAHFQFGDMD IQLYNYENET DSSGELKKIW DDNSNSLISV VKVNGKKIYL DATA SEQUENCE GGDLDNVHGA EDKYGPLIGK VDLMKFNHHH DTNKSNTKDF IKNLSPSLIV DATA SEQUENCE QTSDSLPWKN GVDSEYVNWL KERGIERINA ASKDYDATVF DIRKDGFVNI DATA SEQUENCE STSYKPIPSF QAGWHKSAYG NWWYQAPDST GEYAVGWNEI EGEWYYFNQT DATA SEQUENCE GILLQNQWKK WNNHWFYLTD SGASAKNWKK IDGIWYYFNK ENQMEIGWVQ DATA SEQUENCE DKEQWYYLDV DGSMKTGWLQ YMGQWYYFAP SGEMKMGWVK DKETWYYMDS DATA SEQUENCE TGVMKTGEIE VAGQHYYLED SGAMKQGWHK KANDWYFYKT DGSRAVGWIK DATA SEQUENCE DKDKWYFLKE NGQLLVNGKT PEGYTVDSSG AWLVDVSIEK S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.992 176.000 -0.013 0.000 1.003 1 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 1 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 2 E N 1.605 121.797 120.200 -0.014 0.000 2.721 2 E HA 0.236 4.586 4.350 0.000 0.000 0.392 2 E C -1.368 175.222 176.600 -0.016 0.000 1.068 2 E CA 0.068 56.459 56.400 -0.014 0.000 0.744 2 E CB 0.785 30.478 29.700 -0.011 0.000 1.593 2 E HN 0.480 nan 8.360 nan 0.000 0.382 3 S N 0.078 115.766 115.700 -0.020 0.000 2.707 3 S HA 0.300 4.770 4.470 0.000 0.000 0.276 3 S C 1.230 175.817 174.600 -0.021 0.000 1.179 3 S CA -0.019 58.166 58.200 -0.024 0.000 0.992 3 S CB 1.546 64.726 63.200 -0.033 0.000 1.030 3 S HN 0.347 nan 8.310 nan 0.000 0.554 4 S N -0.589 115.095 115.700 -0.026 0.000 2.607 4 S HA 0.485 4.955 4.470 0.000 0.000 0.224 4 S C 1.014 175.608 174.600 -0.009 0.000 0.969 4 S CA -0.081 58.108 58.200 -0.017 0.000 0.927 4 S CB -1.154 62.034 63.200 -0.021 0.000 0.772 4 S HN 1.933 nan 8.310 nan 0.000 0.533 5 G N 0.272 109.063 108.800 -0.016 0.000 2.375 5 G HA2 0.179 4.140 3.960 0.000 0.000 0.663 5 G HA3 0.179 4.140 3.960 0.000 0.000 0.663 5 G C -1.851 173.049 174.900 0.000 0.000 1.391 5 G CA -1.225 43.876 45.100 0.002 0.000 0.949 5 G HN 0.243 nan 8.290 nan 0.000 0.646 6 N N 0.349 119.063 118.700 0.025 0.000 2.399 6 N HA 0.639 5.379 4.740 0.000 0.000 0.284 6 N C -0.566 175.001 175.510 0.095 0.000 1.025 6 N CA -0.657 52.422 53.050 0.047 0.000 0.885 6 N CB 2.058 40.565 38.487 0.034 0.000 1.339 6 N HN 0.605 nan 8.380 nan 0.000 0.487 7 K N 1.207 121.684 120.400 0.129 0.000 2.482 7 K HA 0.584 4.904 4.320 0.000 0.000 0.257 7 K C -1.343 175.347 176.600 0.149 0.000 0.969 7 K CA -0.726 55.641 56.287 0.134 0.000 0.842 7 K CB 2.753 35.320 32.500 0.112 0.000 1.359 7 K HN 0.361 nan 8.250 nan 0.000 0.441 8 I N 1.922 122.549 120.570 0.095 0.000 2.478 8 I HA 0.292 4.462 4.170 0.000 0.000 0.287 8 I C -1.137 174.922 176.117 -0.097 0.000 1.042 8 I CA -0.558 60.758 61.300 0.026 0.000 1.067 8 I CB 0.938 38.927 38.000 -0.019 0.000 1.233 8 I HN 0.663 nan 8.210 nan 0.000 0.431 9 H N 7.796 126.795 119.070 -0.118 0.000 2.581 9 H HA 0.260 4.816 4.556 0.000 0.000 0.308 9 H C -1.229 174.002 175.328 -0.162 0.000 1.040 9 H CA -0.437 55.547 56.048 -0.107 0.000 1.231 9 H CB 0.773 30.456 29.762 -0.131 0.000 1.396 9 H HN 0.413 nan 8.280 nan 0.000 0.467 10 F N 3.643 123.658 119.950 0.109 0.000 2.404 10 F HA 0.091 4.618 4.527 0.000 0.000 0.359 10 F C 0.868 176.697 175.800 0.048 0.000 1.134 10 F CA -0.643 57.410 58.000 0.087 0.000 1.160 10 F CB 0.393 39.459 39.000 0.110 0.000 1.186 10 F HN 0.372 nan 8.300 nan 0.000 0.526 11 I N 3.997 124.663 120.570 0.160 0.000 2.752 11 I HA -0.118 4.052 4.170 0.000 0.000 0.289 11 I C 0.364 176.541 176.117 0.101 0.000 1.197 11 I CA 0.170 61.523 61.300 0.088 0.000 1.432 11 I CB -0.301 37.712 38.000 0.021 0.000 1.359 11 I HN 0.484 nan 8.210 nan 0.000 0.571 12 N N 5.530 124.277 118.700 0.078 0.000 2.520 12 N HA 0.181 4.921 4.740 0.000 0.000 0.273 12 N C -0.115 175.414 175.510 0.032 0.000 1.155 12 N CA -0.341 52.748 53.050 0.065 0.000 0.967 12 N CB 1.544 40.073 38.487 0.070 0.000 1.092 12 N HN 0.437 nan 8.380 nan 0.000 0.457 13 V N 0.669 120.593 119.914 0.017 0.000 2.881 13 V HA 0.122 4.243 4.120 0.000 0.000 0.303 13 V C 1.227 177.319 176.094 -0.004 0.000 1.070 13 V CA -0.241 62.050 62.300 -0.015 0.000 1.074 13 V CB 0.882 32.673 31.823 -0.052 0.000 1.012 13 V HN 0.585 nan 8.190 nan 0.000 0.482 14 Q N 1.779 121.575 119.800 -0.006 0.000 2.049 14 Q HA 0.100 4.440 4.340 0.000 0.000 0.198 14 Q C 0.419 176.420 176.000 0.000 0.000 0.971 14 Q CA 1.871 57.678 55.803 0.007 0.000 0.833 14 Q CB 0.133 28.878 28.738 0.012 0.000 0.896 14 Q HN 1.011 nan 8.270 nan 0.000 0.434 15 E N -2.391 117.807 120.200 -0.004 0.000 2.429 15 E HA 0.508 4.858 4.350 0.000 0.000 0.280 15 E C -0.213 176.327 176.600 -0.100 0.000 1.068 15 E CA -0.666 55.717 56.400 -0.028 0.000 0.837 15 E CB 0.958 30.656 29.700 -0.003 0.000 1.357 15 E HN 0.140 nan 8.360 nan 0.000 0.455 16 G N -0.239 108.450 108.800 -0.184 0.000 2.562 16 G HA2 0.197 4.157 3.960 0.000 0.000 0.250 16 G HA3 0.197 4.157 3.960 0.000 0.000 0.250 16 G C 0.072 174.764 174.900 -0.346 0.000 1.269 16 G CA -0.202 44.672 45.100 -0.377 0.000 0.919 16 G HN 1.255 nan 8.290 nan 0.000 0.574 17 G N -1.499 106.982 108.800 -0.531 0.000 2.662 17 G HA2 0.819 4.780 3.960 0.000 0.000 0.302 17 G HA3 0.819 4.780 3.960 0.000 0.000 0.302 17 G C -0.677 173.734 174.900 -0.815 0.000 1.389 17 G CA 1.104 45.804 45.100 -0.666 0.000 0.998 17 G HN 1.878 nan 8.290 nan 0.000 0.502 18 S N 0.620 116.095 115.700 -0.376 0.000 2.556 18 S HA 0.476 4.946 4.470 0.000 0.000 0.280 18 S C -2.282 172.320 174.600 0.004 0.000 1.141 18 S CA -0.706 57.385 58.200 -0.182 0.000 0.883 18 S CB 1.807 64.879 63.200 -0.215 0.000 1.103 18 S HN 0.428 nan 8.310 nan 0.000 0.453 19 D N 2.120 122.434 120.400 -0.143 0.000 2.349 19 D HA 0.713 5.353 4.640 0.000 0.000 0.232 19 D C -0.561 175.719 176.300 -0.033 0.000 1.071 19 D CA 0.134 54.115 54.000 -0.032 0.000 0.832 19 D CB 1.644 42.441 40.800 -0.004 0.000 1.086 19 D HN 0.714 nan 8.370 nan 0.000 0.504 20 A N 2.920 125.754 122.820 0.023 0.000 2.402 20 A HA 0.681 5.001 4.320 0.000 0.000 0.291 20 A C -0.960 176.622 177.584 -0.004 0.000 1.051 20 A CA -0.573 51.458 52.037 -0.009 0.000 0.716 20 A CB 0.601 19.574 19.000 -0.044 0.000 1.223 20 A HN 0.524 nan 8.150 nan 0.000 0.425 21 I N 2.977 123.518 120.570 -0.047 0.000 2.466 21 I HA 0.405 4.575 4.170 0.000 0.000 0.289 21 I C -0.826 175.211 176.117 -0.134 0.000 1.026 21 I CA -0.375 60.850 61.300 -0.125 0.000 1.078 21 I CB 2.046 39.938 38.000 -0.179 0.000 1.249 21 I HN 0.547 nan 8.210 nan 0.000 0.429 22 I N 6.834 127.336 120.570 -0.113 0.000 2.321 22 I HA 0.348 4.519 4.170 0.000 0.000 0.291 22 I C -0.480 175.647 176.117 0.017 0.000 0.998 22 I CA -0.471 60.778 61.300 -0.084 0.000 1.227 22 I CB 1.037 38.942 38.000 -0.158 0.000 1.368 22 I HN 0.279 nan 8.210 nan 0.000 0.466 23 L N 6.584 127.795 121.223 -0.020 0.000 2.276 23 L HA 0.447 4.788 4.340 0.000 0.000 0.286 23 L C 0.064 177.112 176.870 0.297 0.000 1.061 23 L CA -0.245 54.655 54.840 0.101 0.000 0.807 23 L CB 1.070 43.099 42.059 -0.049 0.000 1.177 23 L HN 0.625 nan 8.230 nan 0.000 0.429 24 E N 2.701 123.076 120.200 0.292 0.000 2.191 24 E HA 0.409 4.759 4.350 0.000 0.000 0.263 24 E C -1.315 175.300 176.600 0.024 0.000 0.881 24 E CA -0.316 56.146 56.400 0.103 0.000 0.757 24 E CB 1.755 31.590 29.700 0.226 0.000 1.147 24 E HN 0.440 nan 8.360 nan 0.000 0.414 25 S N 4.742 120.324 115.700 -0.197 0.000 2.737 25 S HA 0.219 4.690 4.470 0.000 0.000 0.269 25 S C -0.388 174.052 174.600 -0.266 0.000 1.150 25 S CA -0.470 57.593 58.200 -0.229 0.000 1.077 25 S CB 0.158 63.167 63.200 -0.317 0.000 1.075 25 S HN 0.884 nan 8.310 nan 0.000 0.476 26 N N 3.373 121.975 118.700 -0.164 0.000 2.725 26 N HA -0.223 4.517 4.740 0.000 0.000 0.251 26 N C 0.799 176.207 175.510 -0.170 0.000 1.031 26 N CA 0.874 53.856 53.050 -0.113 0.000 0.720 26 N CB -1.106 37.347 38.487 -0.056 0.000 0.930 26 N HN 1.516 nan 8.380 nan 0.000 0.543 27 G N -0.755 107.862 108.800 -0.306 0.000 2.179 27 G HA2 -0.296 3.665 3.960 0.000 0.000 0.260 27 G HA3 -0.296 3.665 3.960 0.000 0.000 0.260 27 G C -0.146 174.388 174.900 -0.610 0.000 0.977 27 G CA 0.644 45.509 45.100 -0.391 0.000 0.641 27 G HN 0.733 nan 8.290 nan 0.000 0.533 28 H N -0.917 117.796 119.070 -0.595 0.000 2.467 28 H HA 0.636 5.192 4.556 0.000 0.000 0.331 28 H C -0.528 174.459 175.328 -0.569 0.000 1.120 28 H CA 0.051 55.800 56.048 -0.498 0.000 1.270 28 H CB 1.005 30.362 29.762 -0.676 0.000 1.466 28 H HN 0.131 nan 8.280 nan 0.000 0.504 29 F N 0.367 120.500 119.950 0.306 0.000 2.551 29 F HA 0.594 5.122 4.527 0.000 0.000 0.316 29 F C 0.048 175.885 175.800 0.061 0.000 1.089 29 F CA -0.630 57.501 58.000 0.218 0.000 0.915 29 F CB 2.070 41.042 39.000 -0.047 0.000 1.186 29 F HN 0.592 nan 8.300 nan 0.000 0.456 30 A N 3.130 125.874 122.820 -0.126 0.000 2.602 30 A HA 0.923 5.243 4.320 0.000 0.000 0.290 30 A C -1.494 175.757 177.584 -0.555 0.000 1.114 30 A CA -0.820 50.758 52.037 -0.765 0.000 0.683 30 A CB 1.980 19.719 19.000 -2.100 0.000 1.281 30 A HN 0.724 nan 8.150 nan 0.000 0.416 31 M N 0.786 120.069 119.600 -0.527 0.000 2.464 31 M HA 0.479 4.959 4.480 0.000 0.000 0.308 31 M C -1.415 174.829 176.300 -0.092 0.000 1.127 31 M CA -0.774 54.374 55.300 -0.253 0.000 0.913 31 M CB 2.315 34.805 32.600 -0.183 0.000 1.689 31 M HN 0.340 nan 8.290 nan 0.000 0.445 32 V N 3.243 123.137 119.914 -0.034 0.000 2.293 32 V HA 0.342 4.463 4.120 0.000 0.000 0.275 32 V C -0.443 175.685 176.094 0.056 0.000 1.021 32 V CA -0.205 62.133 62.300 0.062 0.000 0.815 32 V CB 0.688 32.541 31.823 0.050 0.000 1.025 32 V HN 0.950 nan 8.190 nan 0.000 0.448 33 D N 2.929 123.382 120.400 0.088 0.000 6.122 33 D HA -0.170 4.470 4.640 0.000 0.000 0.318 33 D C 0.758 177.072 176.300 0.023 0.000 2.527 33 D CA 1.431 55.487 54.000 0.093 0.000 1.441 33 D CB -0.287 40.618 40.800 0.174 0.000 1.140 33 D HN 0.861 nan 8.370 nan 0.000 1.272 34 T N -2.398 112.159 114.554 0.005 0.000 3.328 34 T HA 0.528 4.878 4.350 0.000 0.000 0.297 34 T C 0.797 175.471 174.700 -0.044 0.000 0.882 34 T CA 1.143 63.221 62.100 -0.038 0.000 0.906 34 T CB 0.148 69.000 68.868 -0.027 0.000 1.210 34 T HN 1.835 nan 8.240 nan 0.000 0.631 35 G N 1.679 110.447 108.800 -0.052 0.000 2.829 35 G HA2 -0.002 3.958 3.960 0.000 0.000 0.628 35 G HA3 -0.002 3.958 3.960 0.000 0.000 0.628 35 G C -0.573 174.289 174.900 -0.063 0.000 1.412 35 G CA -0.325 44.728 45.100 -0.079 0.000 0.864 35 G HN 0.712 nan 8.290 nan 0.000 0.544 36 E N 0.558 120.705 120.200 -0.089 0.000 2.384 36 E HA 0.418 4.769 4.350 0.000 0.000 0.266 36 E C 0.567 177.123 176.600 -0.074 0.000 1.012 36 E CA 0.385 56.742 56.400 -0.072 0.000 0.901 36 E CB 0.485 30.127 29.700 -0.097 0.000 0.967 36 E HN 0.677 nan 8.360 nan 0.000 0.435 37 D N 2.741 123.130 120.400 -0.018 0.000 2.272 37 D HA 0.057 4.697 4.640 0.000 0.000 0.247 37 D C 0.460 176.764 176.300 0.007 0.000 0.990 37 D CA -0.543 53.457 54.000 0.000 0.000 0.931 37 D CB 0.193 41.063 40.800 0.116 0.000 1.195 37 D HN 0.525 nan 8.370 nan 0.000 0.477 38 Y N -0.034 120.306 120.300 0.067 0.000 2.114 38 Y HA -0.213 4.337 4.550 0.000 0.000 0.282 38 Y C 1.258 177.307 175.900 0.249 0.000 1.165 38 Y CA 1.442 59.598 58.100 0.093 0.000 1.148 38 Y CB -0.194 38.276 38.460 0.016 0.000 0.972 38 Y HN 0.415 nan 8.280 nan 0.000 0.504 39 D N -0.181 120.433 120.400 0.356 0.000 2.419 39 D HA 0.116 4.757 4.640 0.000 0.000 0.236 39 D C -0.742 175.780 176.300 0.370 0.000 1.165 39 D CA 0.499 54.649 54.000 0.250 0.000 0.882 39 D CB 0.237 41.173 40.800 0.227 0.000 1.201 39 D HN 0.065 nan 8.370 nan 0.000 0.443 40 F N -0.809 119.233 119.950 0.154 0.000 2.719 40 F HA 0.522 5.050 4.527 0.000 0.000 0.309 40 F C -2.970 172.704 175.800 -0.211 0.000 1.138 40 F CA -2.047 55.976 58.000 0.038 0.000 0.943 40 F CB 0.811 39.932 39.000 0.202 0.000 1.304 40 F HN 0.042 nan 8.300 nan 0.000 0.445 41 P HA 0.229 nan 4.420 nan 0.000 0.285 41 P C -0.593 176.877 177.300 0.283 0.000 1.259 41 P CA -0.105 62.788 63.100 -0.345 0.000 0.794 41 P CB 1.415 32.847 31.700 -0.447 0.000 0.940 42 D N 1.232 121.765 120.400 0.221 0.000 2.349 42 D HA 0.151 4.792 4.640 0.000 0.000 0.214 42 D C 1.355 177.733 176.300 0.131 0.000 1.063 42 D CA 0.146 54.362 54.000 0.361 0.000 0.847 42 D CB -0.362 40.695 40.800 0.427 0.000 0.933 42 D HN 0.592 nan 8.370 nan 0.000 0.513 43 G N 0.221 109.112 108.800 0.153 0.000 2.194 43 G HA2 -0.356 3.604 3.960 0.000 0.000 0.236 43 G HA3 -0.356 3.604 3.960 0.000 0.000 0.236 43 G C 1.282 176.220 174.900 0.064 0.000 0.987 43 G CA 0.596 45.754 45.100 0.098 0.000 0.635 43 G HN 0.611 nan 8.290 nan 0.000 0.520 44 S N -0.489 115.257 115.700 0.076 0.000 2.447 44 S HA 0.117 4.587 4.470 0.000 0.000 0.233 44 S C 0.706 175.356 174.600 0.082 0.000 1.006 44 S CA 1.261 59.500 58.200 0.066 0.000 0.957 44 S CB 0.242 63.487 63.200 0.075 0.000 0.773 44 S HN 0.535 nan 8.310 nan 0.000 0.507 45 D N 1.858 122.332 120.400 0.123 0.000 2.329 45 D HA 0.330 4.970 4.640 0.000 0.000 0.232 45 D C 1.159 177.498 176.300 0.065 0.000 1.088 45 D CA 0.067 54.144 54.000 0.128 0.000 0.835 45 D CB 1.814 42.773 40.800 0.266 0.000 1.078 45 D HN 0.221 nan 8.370 nan 0.000 0.495 46 S N 4.157 119.861 115.700 0.006 0.000 2.440 46 S HA -0.175 4.295 4.470 0.000 0.000 0.238 46 S C 1.607 176.148 174.600 -0.099 0.000 1.010 46 S CA 0.574 58.757 58.200 -0.028 0.000 0.972 46 S CB -0.102 63.083 63.200 -0.025 0.000 0.774 46 S HN 0.530 nan 8.310 nan 0.000 0.501 47 R N 0.033 120.393 120.500 -0.233 0.000 2.148 47 R HA 0.009 4.349 4.340 0.000 0.000 0.227 47 R C -0.002 175.991 176.300 -0.512 0.000 1.103 47 R CA 1.103 56.908 56.100 -0.491 0.000 0.983 47 R CB -0.243 29.499 30.300 -0.931 0.000 0.874 47 R HN 0.619 nan 8.270 nan 0.000 0.451 48 Y N 0.870 121.241 120.300 0.117 0.000 2.658 48 Y HA 0.324 4.874 4.550 0.000 0.000 0.362 48 Y C -2.229 173.716 175.900 0.075 0.000 1.017 48 Y CA -2.775 55.400 58.100 0.125 0.000 1.134 48 Y CB 0.760 39.336 38.460 0.193 0.000 1.144 48 Y HN -0.044 nan 8.280 nan 0.000 0.655 49 P HA -0.099 nan 4.420 nan 0.000 0.274 49 P C 0.013 177.375 177.300 0.102 0.000 1.237 49 P CA -0.230 62.928 63.100 0.096 0.000 0.793 49 P CB 1.262 32.984 31.700 0.038 0.000 0.977 50 W N 4.235 125.487 121.300 -0.080 0.000 2.251 50 W HA 0.121 4.782 4.660 0.001 0.000 0.327 50 W C -0.687 175.788 176.519 -0.072 0.000 1.361 50 W CA 0.179 57.443 57.345 -0.135 0.000 1.234 50 W CB 0.386 29.620 29.460 -0.376 0.000 1.212 50 W HN 0.414 nan 8.180 nan 0.000 0.557 51 R N 4.082 123.996 120.500 -0.977 0.000 2.686 51 R HA 0.145 4.485 4.340 0.000 0.000 0.283 51 R C -0.378 175.448 176.300 -0.791 0.000 0.978 51 R CA -0.951 54.782 56.100 -0.612 0.000 0.897 51 R CB 2.338 32.442 30.300 -0.326 0.000 1.192 51 R HN 0.505 nan 8.270 nan 0.000 0.457 52 E N 0.523 120.547 120.200 -0.293 0.000 2.608 52 E HA -0.026 4.324 4.350 0.000 0.000 0.259 52 E C 0.769 177.401 176.600 0.054 0.000 0.951 52 E CA 1.428 57.806 56.400 -0.037 0.000 0.945 52 E CB 0.379 30.132 29.700 0.089 0.000 0.916 52 E HN 0.917 nan 8.360 nan 0.000 0.477 53 G N 3.185 112.026 108.800 0.070 0.000 2.213 53 G HA2 -0.286 3.674 3.960 0.000 0.000 0.236 53 G HA3 -0.286 3.674 3.960 0.000 0.000 0.236 53 G C 0.372 175.187 174.900 -0.143 0.000 0.991 53 G CA -0.293 44.847 45.100 0.066 0.000 0.629 53 G HN 0.532 nan 8.290 nan 0.000 0.517 54 I N 1.762 122.195 120.570 -0.229 0.000 2.741 54 I HA 0.167 4.337 4.170 0.000 0.000 0.288 54 I C 0.986 177.048 176.117 -0.090 0.000 1.192 54 I CA -0.072 61.080 61.300 -0.246 0.000 1.426 54 I CB 0.708 38.419 38.000 -0.482 0.000 1.367 54 I HN 0.229 nan 8.210 nan 0.000 0.563 55 E N 4.885 125.033 120.200 -0.087 0.000 2.417 55 E HA -0.014 4.336 4.350 0.000 0.000 0.261 55 E C 0.572 177.138 176.600 -0.056 0.000 1.000 55 E CA 0.361 56.736 56.400 -0.042 0.000 0.919 55 E CB 0.512 30.189 29.700 -0.038 0.000 0.955 55 E HN 0.653 nan 8.360 nan 0.000 0.455 56 T N 0.025 114.524 114.554 -0.092 0.000 3.192 56 T HA 0.196 4.546 4.350 0.000 0.000 0.295 56 T C 0.345 174.982 174.700 -0.106 0.000 0.947 56 T CA -0.203 61.773 62.100 -0.206 0.000 0.916 56 T CB 0.147 68.800 68.868 -0.358 0.000 1.169 56 T HN 0.212 nan 8.240 nan 0.000 0.540 57 S N 1.459 117.060 115.700 -0.165 0.000 2.489 57 S HA 0.350 4.820 4.470 0.000 0.000 0.277 57 S C 1.241 175.659 174.600 -0.302 0.000 1.230 57 S CA -0.783 57.228 58.200 -0.315 0.000 1.053 57 S CB 0.210 63.069 63.200 -0.568 0.000 0.955 57 S HN 0.475 nan 8.310 nan 0.000 0.488 58 Y N 4.132 124.345 120.300 -0.146 0.000 2.315 58 Y HA -0.019 4.531 4.550 0.000 0.000 0.288 58 Y C 1.632 177.426 175.900 -0.176 0.000 1.154 58 Y CA 1.314 59.319 58.100 -0.158 0.000 1.229 58 Y CB -0.620 37.769 38.460 -0.118 0.000 0.980 58 Y HN 0.623 nan 8.280 nan 0.000 0.540 59 K N -0.193 119.836 120.400 -0.618 0.000 2.280 59 K HA -0.118 4.203 4.320 0.000 0.000 0.202 59 K C 0.999 177.545 176.600 -0.091 0.000 1.047 59 K CA 1.662 57.736 56.287 -0.355 0.000 0.942 59 K CB -0.316 31.871 32.500 -0.521 0.000 0.739 59 K HN 0.678 nan 8.250 nan 0.000 0.457 60 H N -0.880 118.050 119.070 -0.234 0.000 2.652 60 H HA 0.146 4.703 4.556 0.000 0.000 0.274 60 H C -0.390 174.813 175.328 -0.209 0.000 1.021 60 H CA -0.680 55.245 56.048 -0.205 0.000 1.187 60 H CB 0.904 30.543 29.762 -0.204 0.000 1.505 60 H HN -0.148 nan 8.280 nan 0.000 0.530 61 V N 2.701 122.525 119.914 -0.149 0.000 2.488 61 V HA -0.017 4.104 4.120 0.000 0.000 0.277 61 V C 0.971 176.912 176.094 -0.256 0.000 1.046 61 V CA 0.162 62.276 62.300 -0.309 0.000 0.986 61 V CB 1.528 32.926 31.823 -0.710 0.000 0.989 61 V HN 0.469 nan 8.190 nan 0.000 0.475 62 L N 3.271 124.379 121.223 -0.192 0.000 2.640 62 L HA 0.044 4.384 4.340 0.000 0.000 0.230 62 L C 2.117 178.948 176.870 -0.065 0.000 1.123 62 L CA 0.213 54.987 54.840 -0.111 0.000 0.900 62 L CB -0.191 41.822 42.059 -0.076 0.000 1.146 62 L HN 0.753 nan 8.230 nan 0.000 0.484 63 T N 0.091 114.584 114.554 -0.102 0.000 2.635 63 T HA -0.207 4.143 4.350 0.000 0.000 0.267 63 T C 1.330 176.170 174.700 0.232 0.000 1.040 63 T CA 1.976 64.146 62.100 0.116 0.000 1.156 63 T CB -0.104 68.819 68.868 0.090 0.000 0.863 63 T HN 0.308 nan 8.240 nan 0.000 0.430 64 D N 0.722 121.195 120.400 0.123 0.000 2.104 64 D HA -0.069 4.571 4.640 0.000 0.000 0.194 64 D C 2.414 178.788 176.300 0.123 0.000 0.994 64 D CA 1.099 55.187 54.000 0.146 0.000 0.830 64 D CB -0.262 40.592 40.800 0.089 0.000 0.959 64 D HN 0.346 nan 8.370 nan 0.000 0.452 65 R N 0.180 120.715 120.500 0.059 0.000 2.081 65 R HA -0.048 4.293 4.340 0.000 0.000 0.235 65 R C 2.399 178.709 176.300 0.017 0.000 1.131 65 R CA 0.624 56.744 56.100 0.033 0.000 0.960 65 R CB -0.494 29.811 30.300 0.009 0.000 0.856 65 R HN 0.081 nan 8.270 nan 0.000 0.436 66 V N 0.520 120.437 119.914 0.005 0.000 2.237 66 V HA -0.246 3.874 4.120 0.000 0.000 0.245 66 V C 1.952 177.960 176.094 -0.144 0.000 1.046 66 V CA 1.881 64.112 62.300 -0.114 0.000 1.007 66 V CB -0.481 31.224 31.823 -0.197 0.000 0.638 66 V HN 0.169 nan 8.190 nan 0.000 0.445 67 F N -0.175 119.783 119.950 0.014 0.000 2.259 67 F HA -0.052 4.475 4.527 0.000 0.000 0.298 67 F C 2.577 178.392 175.800 0.026 0.000 1.088 67 F CA 1.589 59.617 58.000 0.045 0.000 1.358 67 F CB -0.365 38.668 39.000 0.056 0.000 1.040 67 F HN -0.053 nan 8.300 nan 0.000 0.505 68 R N 0.287 120.888 120.500 0.169 0.000 2.073 68 R HA -0.188 4.152 4.340 0.000 0.000 0.234 68 R C 2.434 178.753 176.300 0.031 0.000 1.134 68 R CA 1.325 57.481 56.100 0.094 0.000 0.952 68 R CB -0.142 30.205 30.300 0.079 0.000 0.850 68 R HN 0.003 nan 8.270 nan 0.000 0.433 69 R N 0.972 121.456 120.500 -0.026 0.000 2.073 69 R HA -0.061 4.280 4.340 0.000 0.000 0.234 69 R C 2.215 178.405 176.300 -0.184 0.000 1.134 69 R CA 1.582 57.614 56.100 -0.113 0.000 0.952 69 R CB -0.904 29.291 30.300 -0.175 0.000 0.850 69 R HN 0.296 nan 8.270 nan 0.000 0.433 70 L N 0.471 121.569 121.223 -0.209 0.000 2.012 70 L HA -0.199 4.141 4.340 0.000 0.000 0.210 70 L C 2.614 179.384 176.870 -0.166 0.000 1.073 70 L CA 2.036 56.698 54.840 -0.297 0.000 0.748 70 L CB -0.584 41.278 42.059 -0.327 0.000 0.891 70 L HN 0.252 nan 8.230 nan 0.000 0.431 71 K N 0.575 120.979 120.400 0.006 0.000 2.057 71 K HA -0.268 4.052 4.320 0.000 0.000 0.207 71 K C 2.078 178.681 176.600 0.005 0.000 1.049 71 K CA 1.863 58.179 56.287 0.048 0.000 0.931 71 K CB -0.054 32.501 32.500 0.092 0.000 0.714 71 K HN 0.274 nan 8.250 nan 0.000 0.440 72 E N 0.324 120.528 120.200 0.006 0.000 2.268 72 E HA -0.139 4.211 4.350 0.000 0.000 0.195 72 E C 1.464 178.087 176.600 0.039 0.000 0.995 72 E CA 0.689 57.117 56.400 0.047 0.000 0.836 72 E CB 0.074 29.832 29.700 0.097 0.000 0.763 72 E HN 0.368 nan 8.360 nan 0.000 0.491 73 L N 0.152 121.333 121.223 -0.071 0.000 2.592 73 L HA 0.131 4.472 4.340 0.000 0.000 0.227 73 L C 0.499 177.260 176.870 -0.182 0.000 1.127 73 L CA -0.014 54.754 54.840 -0.120 0.000 0.884 73 L CB 0.242 42.091 42.059 -0.350 0.000 1.065 73 L HN -0.025 nan 8.230 nan 0.000 0.457 74 S N -0.541 115.083 115.700 -0.126 0.000 3.587 74 S HA -0.135 4.335 4.470 0.000 0.000 0.337 74 S C 0.479 174.969 174.600 -0.182 0.000 1.119 74 S CA 0.055 58.205 58.200 -0.083 0.000 0.976 74 S CB -1.968 61.233 63.200 0.001 0.000 0.922 74 S HN 0.166 nan 8.310 nan 0.000 0.503 75 V N 1.896 121.552 119.914 -0.430 0.000 2.617 75 V HA -0.015 4.105 4.120 0.000 0.000 0.304 75 V C 1.439 177.427 176.094 -0.177 0.000 1.040 75 V CA 0.630 62.565 62.300 -0.609 0.000 1.149 75 V CB 1.079 32.314 31.823 -0.980 0.000 0.914 75 V HN 0.455 nan 8.190 nan 0.000 0.487 76 Q N 3.331 123.100 119.800 -0.052 0.000 2.394 76 Q HA 0.167 4.507 4.340 0.000 0.000 0.218 76 Q C 0.302 176.380 176.000 0.130 0.000 0.907 76 Q CA 0.605 56.462 55.803 0.090 0.000 0.919 76 Q CB 0.598 29.381 28.738 0.076 0.000 1.051 76 Q HN 0.942 nan 8.270 nan 0.000 0.538 77 K N -0.841 119.584 120.400 0.043 0.000 2.575 77 K HA 0.574 4.895 4.320 0.000 0.000 0.279 77 K C -1.279 175.326 176.600 0.009 0.000 0.969 77 K CA -0.591 55.730 56.287 0.058 0.000 0.868 77 K CB 1.007 33.563 32.500 0.095 0.000 1.457 77 K HN -0.155 nan 8.250 nan 0.000 0.426 78 L N 2.200 123.421 121.223 -0.003 0.000 2.296 78 L HA 0.325 4.666 4.340 0.000 0.000 0.286 78 L C -0.131 176.768 176.870 0.048 0.000 1.023 78 L CA -0.821 54.008 54.840 -0.018 0.000 0.812 78 L CB 1.550 43.538 42.059 -0.117 0.000 1.223 78 L HN 0.768 nan 8.230 nan 0.000 0.421 79 D N 2.369 122.837 120.400 0.112 0.000 2.144 79 D HA -0.045 4.596 4.640 0.000 0.000 0.199 79 D C -0.187 176.251 176.300 0.231 0.000 0.984 79 D CA 1.833 55.973 54.000 0.233 0.000 0.834 79 D CB 0.138 41.234 40.800 0.493 0.000 0.955 79 D HN 0.347 nan 8.370 nan 0.000 0.465 80 F N -1.965 118.017 119.950 0.054 0.000 2.693 80 F HA 0.517 5.044 4.527 0.000 0.000 0.309 80 F C -1.550 174.250 175.800 -0.000 0.000 1.129 80 F CA -1.461 56.538 58.000 -0.002 0.000 0.948 80 F CB 0.879 39.908 39.000 0.048 0.000 1.315 80 F HN -0.370 nan 8.300 nan 0.000 0.447 81 I N 3.214 123.912 120.570 0.213 0.000 2.362 81 I HA 0.432 4.602 4.170 0.000 0.000 0.289 81 I C -1.088 175.265 176.117 0.393 0.000 0.994 81 I CA -0.815 60.596 61.300 0.184 0.000 1.158 81 I CB 1.874 39.911 38.000 0.062 0.000 1.315 81 I HN 0.677 nan 8.210 nan 0.000 0.451 82 L N 7.904 129.405 121.223 0.463 0.000 2.275 82 L HA 0.541 4.882 4.340 0.000 0.000 0.288 82 L C -0.833 176.167 176.870 0.216 0.000 1.046 82 L CA -0.496 54.579 54.840 0.392 0.000 0.805 82 L CB 1.220 43.486 42.059 0.345 0.000 1.193 82 L HN 0.315 nan 8.230 nan 0.000 0.426 83 V N 4.287 124.312 119.914 0.185 0.000 2.370 83 V HA 0.210 4.330 4.120 0.000 0.000 0.283 83 V C 1.128 177.297 176.094 0.125 0.000 1.023 83 V CA 0.113 62.492 62.300 0.133 0.000 0.857 83 V CB 1.198 33.084 31.823 0.106 0.000 0.985 83 V HN 0.962 nan 8.190 nan 0.000 0.443 84 T N 0.700 115.331 114.554 0.129 0.000 2.896 84 T HA 0.009 4.360 4.350 0.000 0.000 0.263 84 T C 0.620 175.410 174.700 0.149 0.000 1.050 84 T CA 1.332 63.508 62.100 0.125 0.000 1.140 84 T CB -0.071 68.880 68.868 0.139 0.000 0.877 84 T HN 0.878 nan 8.240 nan 0.000 0.457 85 H N -0.751 118.242 119.070 -0.128 0.000 2.883 85 H HA 0.334 4.891 4.556 0.000 0.000 0.277 85 H C 0.179 175.401 175.328 -0.176 0.000 1.451 85 H CA 0.004 55.931 56.048 -0.202 0.000 1.157 85 H CB 0.653 30.190 29.762 -0.375 0.000 1.851 85 H HN 0.087 nan 8.280 nan 0.000 0.566 86 T N -3.001 111.343 114.554 -0.350 0.000 3.107 86 T HA 0.123 4.473 4.350 0.000 0.000 0.249 86 T C 0.269 174.837 174.700 -0.220 0.000 1.096 86 T CA -0.070 61.840 62.100 -0.317 0.000 1.012 86 T CB -0.962 67.558 68.868 -0.580 0.000 0.977 86 T HN 0.553 nan 8.240 nan 0.000 0.527 87 H N 2.210 121.041 119.070 -0.398 0.000 2.964 87 H HA 0.163 4.719 4.556 0.000 0.000 0.328 87 H C 1.803 177.070 175.328 -0.102 0.000 1.030 87 H CA -0.112 55.811 56.048 -0.207 0.000 1.445 87 H CB 1.007 30.672 29.762 -0.161 0.000 1.449 87 H HN 0.370 nan 8.280 nan 0.000 0.581 88 S N 1.895 117.641 115.700 0.077 0.000 2.402 88 S HA -0.235 4.235 4.470 0.000 0.000 0.233 88 S C 1.410 176.025 174.600 0.024 0.000 1.030 88 S CA 1.513 59.744 58.200 0.051 0.000 1.003 88 S CB -0.051 63.174 63.200 0.042 0.000 0.813 88 S HN 0.856 nan 8.310 nan 0.000 0.477 89 D N -0.080 120.331 120.400 0.018 0.000 2.349 89 D HA -0.072 4.568 4.640 0.000 0.000 0.224 89 D C 1.228 177.393 176.300 -0.225 0.000 1.029 89 D CA 0.545 54.491 54.000 -0.089 0.000 0.879 89 D CB -0.435 40.273 40.800 -0.152 0.000 0.906 89 D HN 0.656 nan 8.370 nan 0.000 0.528 90 H N -0.326 118.722 119.070 -0.037 0.000 2.258 90 H HA 0.254 4.810 4.556 0.000 0.000 0.250 90 H C 1.646 176.947 175.328 -0.045 0.000 0.908 90 H CA -0.288 55.734 56.048 -0.045 0.000 1.096 90 H CB 0.894 30.560 29.762 -0.161 0.000 1.422 90 H HN 0.031 nan 8.280 nan 0.000 0.469 91 I N 1.987 122.594 120.570 0.061 0.000 3.578 91 I HA 0.016 4.186 4.170 0.000 0.000 0.295 91 I C 2.228 178.366 176.117 0.034 0.000 1.280 91 I CA 0.327 61.646 61.300 0.032 0.000 1.347 91 I CB -0.030 37.972 38.000 0.004 0.000 1.051 91 I HN 0.184 nan 8.210 nan 0.000 0.460 92 G N 1.143 109.966 108.800 0.038 0.000 2.476 92 G HA2 -0.288 3.673 3.960 0.000 0.000 0.218 92 G HA3 -0.288 3.673 3.960 0.000 0.000 0.218 92 G C 1.228 176.171 174.900 0.073 0.000 1.164 92 G CA 0.778 45.912 45.100 0.057 0.000 0.768 92 G HN 0.388 nan 8.290 nan 0.000 0.560 93 N N 0.446 119.187 118.700 0.068 0.000 2.314 93 N HA 0.076 4.817 4.740 0.000 0.000 0.200 93 N C 1.982 177.553 175.510 0.103 0.000 1.135 93 N CA 0.039 53.162 53.050 0.121 0.000 0.835 93 N CB 0.845 39.418 38.487 0.143 0.000 0.989 93 N HN 0.184 nan 8.380 nan 0.000 0.478 94 V N 2.001 121.948 119.914 0.055 0.000 2.261 94 V HA -0.257 3.863 4.120 0.000 0.000 0.246 94 V C 2.340 178.464 176.094 0.050 0.000 1.047 94 V CA 2.101 64.424 62.300 0.038 0.000 1.015 94 V CB -0.474 31.358 31.823 0.015 0.000 0.642 94 V HN 0.416 nan 8.190 nan 0.000 0.446 95 D N 0.304 120.723 120.400 0.032 0.000 2.117 95 D HA -0.246 4.395 4.640 0.000 0.000 0.197 95 D C 1.806 178.147 176.300 0.068 0.000 0.987 95 D CA 1.534 55.545 54.000 0.019 0.000 0.829 95 D CB -0.338 40.443 40.800 -0.032 0.000 0.961 95 D HN 0.479 nan 8.370 nan 0.000 0.460 96 E N 0.659 120.934 120.200 0.125 0.000 2.118 96 E HA -0.066 4.284 4.350 0.000 0.000 0.195 96 E C 2.391 179.196 176.600 0.342 0.000 0.992 96 E CA 0.562 57.076 56.400 0.189 0.000 0.804 96 E CB -0.339 29.506 29.700 0.242 0.000 0.741 96 E HN 0.328 nan 8.360 nan 0.000 0.458 97 L N -0.075 121.363 121.223 0.358 0.000 2.027 97 L HA -0.161 4.179 4.340 0.000 0.000 0.206 97 L C 2.239 179.231 176.870 0.204 0.000 1.074 97 L CA 0.887 55.904 54.840 0.296 0.000 0.745 97 L CB -0.352 41.760 42.059 0.088 0.000 0.898 97 L HN 0.156 nan 8.230 nan 0.000 0.433 98 L N -1.031 120.262 121.223 0.117 0.000 2.131 98 L HA -0.198 4.142 4.340 0.000 0.000 0.210 98 L C 2.528 179.430 176.870 0.053 0.000 1.092 98 L CA 1.008 55.890 54.840 0.071 0.000 0.759 98 L CB -0.488 41.589 42.059 0.029 0.000 0.903 98 L HN 0.187 nan 8.230 nan 0.000 0.435 99 S N -1.445 114.284 115.700 0.048 0.000 2.481 99 S HA -0.090 4.380 4.470 0.000 0.000 0.231 99 S C 1.856 176.442 174.600 -0.023 0.000 0.996 99 S CA 1.366 59.570 58.200 0.006 0.000 0.942 99 S CB -0.037 63.156 63.200 -0.011 0.000 0.768 99 S HN 0.459 nan 8.310 nan 0.000 0.520 100 T N -0.283 114.270 114.554 -0.001 0.000 3.056 100 T HA 0.257 4.607 4.350 0.000 0.000 0.241 100 T C -0.132 174.372 174.700 -0.326 0.000 1.006 100 T CA 0.417 62.420 62.100 -0.162 0.000 1.115 100 T CB 0.043 68.868 68.868 -0.072 0.000 0.939 100 T HN 0.275 nan 8.240 nan 0.000 0.462 101 Y N 0.983 121.319 120.300 0.060 0.000 2.468 101 Y HA 0.456 5.006 4.550 0.000 0.000 0.342 101 Y C -2.581 173.328 175.900 0.015 0.000 1.021 101 Y CA -2.991 55.124 58.100 0.024 0.000 1.079 101 Y CB 1.173 39.633 38.460 -0.000 0.000 1.226 101 Y HN -0.078 nan 8.280 nan 0.000 0.460 102 P HA 0.085 nan 4.420 nan 0.000 0.267 102 P C -1.175 176.189 177.300 0.106 0.000 1.205 102 P CA 0.110 63.277 63.100 0.111 0.000 0.765 102 P CB 0.627 32.382 31.700 0.092 0.000 0.828 103 V N 3.550 123.505 119.914 0.069 0.000 2.638 103 V HA 0.143 4.264 4.120 0.000 0.000 0.306 103 V C 0.593 176.707 176.094 0.033 0.000 1.052 103 V CA -0.301 62.029 62.300 0.051 0.000 0.885 103 V CB 2.025 33.871 31.823 0.038 0.000 0.999 103 V HN 0.419 nan 8.190 nan 0.000 0.424 104 D N 2.776 123.202 120.400 0.044 0.000 2.149 104 D HA 0.027 4.667 4.640 0.000 0.000 0.201 104 D C 0.892 177.173 176.300 -0.032 0.000 0.972 104 D CA 1.096 55.111 54.000 0.025 0.000 0.835 104 D CB 0.316 41.154 40.800 0.062 0.000 0.966 104 D HN 0.710 nan 8.370 nan 0.000 0.476 105 R N -1.558 118.910 120.500 -0.052 0.000 2.709 105 R HA 0.507 4.847 4.340 0.000 0.000 0.270 105 R C -2.022 174.170 176.300 -0.180 0.000 1.038 105 R CA -0.761 55.236 56.100 -0.172 0.000 0.872 105 R CB 0.976 31.078 30.300 -0.331 0.000 1.259 105 R HN -0.214 nan 8.270 nan 0.000 0.473 106 V N 1.993 121.764 119.914 -0.238 0.000 2.540 106 V HA 0.433 4.553 4.120 0.000 0.000 0.302 106 V C -1.200 174.731 176.094 -0.272 0.000 1.035 106 V CA -0.775 61.430 62.300 -0.158 0.000 0.873 106 V CB 1.553 33.338 31.823 -0.063 0.000 0.992 106 V HN 0.611 nan 8.190 nan 0.000 0.428 107 Y N 5.196 125.493 120.300 -0.004 0.000 2.341 107 Y HA 0.689 5.239 4.550 0.000 0.000 0.340 107 Y C -0.143 175.771 175.900 0.023 0.000 0.997 107 Y CA -0.560 57.527 58.100 -0.022 0.000 1.149 107 Y CB 1.421 39.849 38.460 -0.053 0.000 1.171 107 Y HN 0.493 nan 8.280 nan 0.000 0.494 108 L N 4.787 126.106 121.223 0.160 0.000 2.555 108 L HA 0.421 4.761 4.340 0.000 0.000 0.264 108 L C -1.020 175.961 176.870 0.185 0.000 0.972 108 L CA -0.793 54.137 54.840 0.149 0.000 0.876 108 L CB 0.874 42.977 42.059 0.075 0.000 1.216 108 L HN 0.481 nan 8.230 nan 0.000 0.415 109 K N 3.087 123.606 120.400 0.198 0.000 2.276 109 K HA 0.220 4.540 4.320 0.000 0.000 0.259 109 K C -0.199 176.561 176.600 0.265 0.000 1.001 109 K CA -0.319 56.083 56.287 0.191 0.000 0.927 109 K CB 0.580 33.166 32.500 0.142 0.000 0.969 109 K HN 0.478 nan 8.250 nan 0.000 0.490 110 K N 1.591 122.115 120.400 0.207 0.000 2.436 110 K HA -0.016 4.304 4.320 0.000 0.000 0.275 110 K C -0.735 175.907 176.600 0.069 0.000 0.999 110 K CA 0.413 56.823 56.287 0.206 0.000 0.980 110 K CB 0.241 32.810 32.500 0.115 0.000 0.919 110 K HN 0.410 nan 8.250 nan 0.000 0.484 111 Y N 0.664 120.729 120.300 -0.390 0.000 2.524 111 Y HA 0.384 4.934 4.550 0.000 0.000 0.347 111 Y C -0.916 174.656 175.900 -0.546 0.000 1.005 111 Y CA -0.550 57.184 58.100 -0.609 0.000 1.025 111 Y CB 1.952 39.885 38.460 -0.878 0.000 1.275 111 Y HN 0.688 nan 8.280 nan 0.000 0.460 112 S N 3.111 118.092 115.700 -1.198 0.000 2.550 112 S HA 0.314 4.785 4.470 0.000 0.000 0.270 112 S C -0.603 173.316 174.600 -1.135 0.000 1.145 112 S CA -0.721 56.930 58.200 -0.915 0.000 0.852 112 S CB 1.601 64.567 63.200 -0.390 0.000 1.119 112 S HN 0.717 nan 8.310 nan 0.000 0.465 113 D N 1.924 121.971 120.400 -0.590 0.000 2.178 113 D HA -0.017 4.623 4.640 0.000 0.000 0.201 113 D C 1.772 177.920 176.300 -0.254 0.000 0.980 113 D CA 1.429 55.247 54.000 -0.304 0.000 0.842 113 D CB -0.290 40.469 40.800 -0.068 0.000 0.948 113 D HN 0.522 nan 8.370 nan 0.000 0.472 114 S N 0.357 115.913 115.700 -0.240 0.000 2.419 114 S HA -0.200 4.270 4.470 0.000 0.000 0.235 114 S C 1.740 176.237 174.600 -0.171 0.000 1.019 114 S CA 1.103 59.202 58.200 -0.169 0.000 0.982 114 S CB -0.043 63.073 63.200 -0.141 0.000 0.789 114 S HN 0.391 nan 8.310 nan 0.000 0.490 115 R N 0.784 121.138 120.500 -0.243 0.000 2.313 115 R HA 0.152 4.492 4.340 0.000 0.000 0.199 115 R C 0.034 176.252 176.300 -0.136 0.000 0.958 115 R CA 0.474 56.462 56.100 -0.187 0.000 1.047 115 R CB -0.172 29.999 30.300 -0.215 0.000 0.955 115 R HN 0.178 nan 8.270 nan 0.000 0.481 116 I N 2.917 123.409 120.570 -0.131 0.000 2.315 116 I HA 0.096 4.267 4.170 0.000 0.000 0.291 116 I C 1.110 177.196 176.117 -0.053 0.000 1.006 116 I CA -0.342 60.915 61.300 -0.071 0.000 1.265 116 I CB 1.242 39.213 38.000 -0.049 0.000 1.387 116 I HN 0.279 nan 8.210 nan 0.000 0.475 117 T N 2.280 116.833 114.554 -0.002 0.000 2.951 117 T HA 0.010 4.360 4.350 0.000 0.000 0.268 117 T C 0.777 175.478 174.700 0.002 0.000 1.073 117 T CA 0.587 62.698 62.100 0.018 0.000 1.134 117 T CB -0.148 68.767 68.868 0.078 0.000 0.884 117 T HN 0.452 nan 8.240 nan 0.000 0.479 118 N N 1.697 120.386 118.700 -0.019 0.000 2.457 118 N HA 0.360 5.100 4.740 0.000 0.000 0.250 118 N C 0.559 175.988 175.510 -0.135 0.000 0.982 118 N CA -0.154 52.864 53.050 -0.053 0.000 0.941 118 N CB 1.737 40.204 38.487 -0.033 0.000 1.120 118 N HN 0.110 nan 8.380 nan 0.000 0.505 119 S N 1.855 117.486 115.700 -0.116 0.000 2.392 119 S HA -0.190 4.281 4.470 0.000 0.000 0.232 119 S C 1.169 175.623 174.600 -0.243 0.000 1.041 119 S CA 1.393 59.505 58.200 -0.147 0.000 1.026 119 S CB -0.002 63.139 63.200 -0.099 0.000 0.845 119 S HN 0.595 nan 8.310 nan 0.000 0.465 120 E N 0.057 120.104 120.200 -0.255 0.000 2.511 120 E HA 0.039 4.389 4.350 0.000 0.000 0.196 120 E C 0.828 176.967 176.600 -0.768 0.000 1.066 120 E CA 0.261 56.448 56.400 -0.354 0.000 0.871 120 E CB 0.134 29.730 29.700 -0.175 0.000 0.863 120 E HN 0.346 nan 8.360 nan 0.000 0.520 121 R N 0.334 120.318 120.500 -0.859 0.000 2.700 121 R HA 0.262 4.602 4.340 0.000 0.000 0.399 121 R C 0.981 176.690 176.300 -0.986 0.000 1.115 121 R CA -0.042 55.184 56.100 -1.457 0.000 1.058 121 R CB 0.510 30.348 30.300 -0.770 0.000 1.389 121 R HN 0.099 nan 8.270 nan 0.000 0.582 122 L N -0.844 119.920 121.223 -0.766 0.000 2.388 122 L HA 0.136 4.476 4.340 0.000 0.000 0.209 122 L C 0.883 177.736 176.870 -0.028 0.000 1.061 122 L CA 0.151 54.854 54.840 -0.229 0.000 0.834 122 L CB -0.124 41.856 42.059 -0.132 0.000 1.029 122 L HN 0.228 nan 8.230 nan 0.000 0.473 123 W N 1.534 122.796 121.300 -0.063 0.000 1.933 123 W HA -0.367 4.294 4.660 0.000 0.000 0.279 123 W C 0.836 177.320 176.519 -0.059 0.000 1.131 123 W CA 1.822 59.093 57.345 -0.124 0.000 1.071 123 W CB -1.488 27.892 29.460 -0.134 0.000 0.881 123 W HN 0.463 nan 8.180 nan 0.000 0.547 124 D N 0.461 121.024 120.400 0.273 0.000 2.755 124 D HA 0.116 4.756 4.640 0.000 0.000 0.257 124 D C 0.719 177.163 176.300 0.241 0.000 1.291 124 D CA -0.062 54.077 54.000 0.231 0.000 0.836 124 D CB -0.980 39.931 40.800 0.185 0.000 1.059 124 D HN 0.057 nan 8.370 nan 0.000 0.486 125 N N 0.649 119.480 118.700 0.217 0.000 2.043 125 N HA -0.135 4.605 4.740 0.000 0.000 0.193 125 N C 1.602 177.131 175.510 0.031 0.000 1.037 125 N CA 0.661 53.727 53.050 0.027 0.000 0.851 125 N CB -0.215 38.165 38.487 -0.178 0.000 1.027 125 N HN 0.219 nan 8.380 nan 0.000 0.422 126 L N 0.055 121.446 121.223 0.280 0.000 2.056 126 L HA -0.096 4.244 4.340 0.000 0.000 0.207 126 L C 2.146 179.241 176.870 0.374 0.000 1.078 126 L CA 1.327 56.447 54.840 0.467 0.000 0.749 126 L CB -0.869 41.540 42.059 0.583 0.000 0.901 126 L HN 0.151 nan 8.230 nan 0.000 0.433 127 Y N 0.012 120.347 120.300 0.058 0.000 2.151 127 Y HA -0.215 4.335 4.550 0.000 0.000 0.284 127 Y C 2.235 178.032 175.900 -0.171 0.000 1.166 127 Y CA 2.021 59.850 58.100 -0.452 0.000 1.163 127 Y CB -0.740 37.467 38.460 -0.423 0.000 0.974 127 Y HN 0.205 nan 8.280 nan 0.000 0.511 128 G N -1.576 107.240 108.800 0.027 0.000 2.394 128 G HA2 -0.327 3.633 3.960 0.000 0.000 0.215 128 G HA3 -0.327 3.633 3.960 0.000 0.000 0.215 128 G C 1.543 176.430 174.900 -0.020 0.000 1.165 128 G CA 0.808 45.895 45.100 -0.021 0.000 0.784 128 G HN 0.555 nan 8.290 nan 0.000 0.535 129 Y N 1.898 122.152 120.300 -0.077 0.000 2.128 129 Y HA -0.145 4.406 4.550 0.000 0.000 0.284 129 Y C 2.414 178.306 175.900 -0.014 0.000 1.154 129 Y CA 2.104 60.189 58.100 -0.025 0.000 1.149 129 Y CB -0.100 38.393 38.460 0.055 0.000 0.976 129 Y HN 0.171 nan 8.280 nan 0.000 0.505 130 D N -0.097 120.337 120.400 0.057 0.000 2.144 130 D HA -0.152 4.488 4.640 0.000 0.000 0.199 130 D C 2.063 178.258 176.300 -0.175 0.000 0.984 130 D CA 0.977 54.950 54.000 -0.045 0.000 0.834 130 D CB -0.106 40.772 40.800 0.130 0.000 0.955 130 D HN 0.227 nan 8.370 nan 0.000 0.465 131 K N 0.596 120.833 120.400 -0.271 0.000 2.063 131 K HA -0.074 4.247 4.320 0.000 0.000 0.208 131 K C 2.183 178.679 176.600 -0.173 0.000 1.048 131 K CA 0.356 56.479 56.287 -0.273 0.000 0.928 131 K CB -0.604 31.686 32.500 -0.350 0.000 0.713 131 K HN 0.110 nan 8.250 nan 0.000 0.442 132 V N 1.652 121.464 119.914 -0.169 0.000 2.307 132 V HA -0.214 3.906 4.120 0.000 0.000 0.245 132 V C 2.477 178.474 176.094 -0.160 0.000 1.045 132 V CA 1.428 63.644 62.300 -0.141 0.000 1.024 132 V CB -0.411 31.330 31.823 -0.137 0.000 0.651 132 V HN 0.185 nan 8.190 nan 0.000 0.449 133 L N -0.520 120.564 121.223 -0.232 0.000 2.056 133 L HA -0.205 4.135 4.340 0.000 0.000 0.207 133 L C 2.647 179.446 176.870 -0.118 0.000 1.078 133 L CA 1.635 56.357 54.840 -0.197 0.000 0.749 133 L CB -0.559 41.342 42.059 -0.263 0.000 0.901 133 L HN 0.344 nan 8.230 nan 0.000 0.433 134 Q N -0.090 119.646 119.800 -0.106 0.000 2.046 134 Q HA -0.155 4.185 4.340 0.000 0.000 0.200 134 Q C 2.097 178.060 176.000 -0.060 0.000 0.975 134 Q CA 2.393 58.155 55.803 -0.068 0.000 0.836 134 Q CB -0.296 28.405 28.738 -0.061 0.000 0.896 134 Q HN 0.350 nan 8.270 nan 0.000 0.428 135 T N 0.235 114.746 114.554 -0.071 0.000 2.857 135 T HA -0.012 4.338 4.350 0.000 0.000 0.266 135 T C 1.718 176.393 174.700 -0.042 0.000 1.048 135 T CA 1.029 63.098 62.100 -0.051 0.000 1.139 135 T CB -0.496 68.342 68.868 -0.050 0.000 0.874 135 T HN 0.427 nan 8.240 nan 0.000 0.455 136 A N 1.227 124.015 122.820 -0.053 0.000 1.877 136 A HA -0.148 4.173 4.320 0.000 0.000 0.216 136 A C 2.537 180.096 177.584 -0.042 0.000 1.186 136 A CA 2.299 54.307 52.037 -0.047 0.000 0.620 136 A CB -1.397 17.565 19.000 -0.063 0.000 0.822 136 A HN 0.454 nan 8.150 nan 0.000 0.443 137 T N -0.691 113.835 114.554 -0.045 0.000 2.788 137 T HA -0.153 4.197 4.350 0.000 0.000 0.268 137 T C 1.688 176.372 174.700 -0.027 0.000 1.044 137 T CA 1.891 63.970 62.100 -0.035 0.000 1.139 137 T CB -0.348 68.500 68.868 -0.033 0.000 0.867 137 T HN 0.649 nan 8.240 nan 0.000 0.454 138 E N 0.143 120.327 120.200 -0.027 0.000 2.268 138 E HA -0.053 4.298 4.350 0.000 0.000 0.195 138 E C 1.849 178.438 176.600 -0.018 0.000 0.995 138 E CA 1.454 57.842 56.400 -0.021 0.000 0.836 138 E CB 0.052 29.739 29.700 -0.023 0.000 0.763 138 E HN 0.660 nan 8.360 nan 0.000 0.491 139 T N -3.696 110.847 114.554 -0.018 0.000 3.134 139 T HA 0.363 4.713 4.350 0.000 0.000 0.260 139 T C 1.253 175.947 174.700 -0.011 0.000 1.027 139 T CA 0.104 62.197 62.100 -0.012 0.000 0.913 139 T CB 0.916 69.780 68.868 -0.007 0.000 1.046 139 T HN 0.185 nan 8.240 nan 0.000 0.553 140 G N 0.834 109.625 108.800 -0.016 0.000 2.136 140 G HA2 -0.206 3.754 3.960 0.000 0.000 0.242 140 G HA3 -0.206 3.754 3.960 0.000 0.000 0.242 140 G C -0.078 174.809 174.900 -0.021 0.000 0.989 140 G CA -0.067 45.024 45.100 -0.016 0.000 0.682 140 G HN 0.697 nan 8.290 nan 0.000 0.522 141 V N 0.867 120.765 119.914 -0.027 0.000 2.394 141 V HA 0.669 4.790 4.120 0.000 0.000 0.282 141 V C 0.979 177.041 176.094 -0.054 0.000 1.031 141 V CA 0.042 62.321 62.300 -0.035 0.000 0.881 141 V CB 1.694 33.499 31.823 -0.029 0.000 0.982 141 V HN 0.503 nan 8.190 nan 0.000 0.451 142 S N 4.155 119.815 115.700 -0.067 0.000 2.531 142 S HA 0.355 4.825 4.470 0.000 0.000 0.279 142 S C -0.361 174.170 174.600 -0.115 0.000 1.305 142 S CA -0.453 57.696 58.200 -0.085 0.000 1.058 142 S CB 0.540 63.685 63.200 -0.093 0.000 0.899 142 S HN 0.512 nan 8.310 nan 0.000 0.493 143 V N 7.120 126.974 119.914 -0.101 0.000 2.347 143 V HA 0.373 4.493 4.120 0.000 0.000 0.280 143 V C -0.072 175.963 176.094 -0.099 0.000 1.021 143 V CA -0.855 61.380 62.300 -0.109 0.000 0.847 143 V CB 1.133 32.901 31.823 -0.091 0.000 0.990 143 V HN 0.729 nan 8.190 nan 0.000 0.444 144 I N 5.272 125.757 120.570 -0.142 0.000 2.294 144 I HA 0.273 4.443 4.170 0.000 0.000 0.295 144 I C 1.050 177.173 176.117 0.011 0.000 1.098 144 I CA 0.540 61.784 61.300 -0.093 0.000 1.277 144 I CB 0.811 38.694 38.000 -0.195 0.000 1.434 144 I HN 0.768 nan 8.210 nan 0.000 0.498 145 Q N 3.824 123.644 119.800 0.035 0.000 2.317 145 Q HA 0.199 4.539 4.340 0.000 0.000 0.220 145 Q C -0.063 175.997 176.000 0.099 0.000 0.873 145 Q CA 0.284 56.137 55.803 0.084 0.000 0.936 145 Q CB 0.916 29.704 28.738 0.083 0.000 1.105 145 Q HN 0.583 nan 8.270 nan 0.000 0.520 146 N N 1.403 120.152 118.700 0.081 0.000 2.918 146 N HA 0.290 5.031 4.740 0.000 0.000 0.270 146 N C -0.860 174.711 175.510 0.101 0.000 1.536 146 N CA -0.047 53.057 53.050 0.090 0.000 0.877 146 N CB 1.112 39.637 38.487 0.063 0.000 1.190 146 N HN 0.105 nan 8.380 nan 0.000 0.492 147 I N 1.670 122.328 120.570 0.147 0.000 2.505 147 I HA -0.030 4.140 4.170 0.000 0.000 0.287 147 I C 1.464 177.676 176.117 0.158 0.000 1.104 147 I CA 0.094 61.468 61.300 0.123 0.000 1.387 147 I CB 0.263 38.342 38.000 0.130 0.000 1.404 147 I HN 0.238 nan 8.210 nan 0.000 0.528 148 T N 1.486 116.075 114.554 0.059 0.000 2.847 148 T HA 0.119 4.470 4.350 0.000 0.000 0.279 148 T C 0.834 175.533 174.700 -0.001 0.000 0.984 148 T CA -0.575 61.578 62.100 0.089 0.000 0.988 148 T CB 1.466 70.364 68.868 0.050 0.000 1.040 148 T HN 0.684 nan 8.240 nan 0.000 0.528 149 Q N 0.664 120.525 119.800 0.103 0.000 2.077 149 Q HA -0.130 4.210 4.340 0.000 0.000 0.206 149 Q C 2.310 178.289 176.000 -0.035 0.000 0.989 149 Q CA 2.197 58.038 55.803 0.062 0.000 0.853 149 Q CB -1.116 27.695 28.738 0.122 0.000 0.907 149 Q HN 0.979 nan 8.270 nan 0.000 0.418 150 G N 0.607 109.407 108.800 -0.000 0.000 2.459 150 G HA2 -0.293 3.667 3.960 0.000 0.000 0.217 150 G HA3 -0.293 3.667 3.960 0.000 0.000 0.217 150 G C 0.992 175.883 174.900 -0.016 0.000 1.183 150 G CA 1.038 46.141 45.100 0.006 0.000 0.776 150 G HN 0.392 nan 8.290 nan 0.000 0.552 151 D N 1.065 121.435 120.400 -0.051 0.000 2.158 151 D HA -0.102 4.538 4.640 0.000 0.000 0.197 151 D C 2.690 178.940 176.300 -0.084 0.000 0.995 151 D CA 1.303 55.263 54.000 -0.066 0.000 0.846 151 D CB -0.379 40.383 40.800 -0.062 0.000 0.941 151 D HN 0.335 nan 8.370 nan 0.000 0.456 152 A N -0.457 122.205 122.820 -0.263 0.000 2.209 152 A HA -0.103 4.218 4.320 0.000 0.000 0.212 152 A C 0.577 178.096 177.584 -0.108 0.000 1.158 152 A CA 0.642 52.423 52.037 -0.427 0.000 0.742 152 A CB -0.267 18.058 19.000 -1.126 0.000 0.790 152 A HN 0.205 nan 8.150 nan 0.000 0.472 153 H N -0.665 118.361 119.070 -0.073 0.000 2.906 153 H HA 0.548 5.104 4.556 0.000 0.000 0.324 153 H C -1.123 174.250 175.328 0.076 0.000 0.973 153 H CA -2.000 53.995 56.048 -0.088 0.000 1.321 153 H CB 0.285 29.985 29.762 -0.104 0.000 1.535 153 H HN 0.238 nan 8.280 nan 0.000 0.518 154 F N 1.547 121.336 119.950 -0.268 0.000 2.686 154 F HA 0.567 5.094 4.527 0.000 0.000 0.311 154 F C -1.438 174.267 175.800 -0.158 0.000 1.128 154 F CA -1.183 56.669 58.000 -0.248 0.000 0.946 154 F CB 1.203 40.118 39.000 -0.143 0.000 1.336 154 F HN 0.198 nan 8.300 nan 0.000 0.457 155 Q N 1.932 121.761 119.800 0.049 0.000 2.230 155 Q HA 0.436 4.776 4.340 0.000 0.000 0.253 155 Q C -1.659 174.480 176.000 0.231 0.000 0.919 155 Q CA -0.417 55.402 55.803 0.026 0.000 0.908 155 Q CB 2.260 30.983 28.738 -0.025 0.000 1.245 155 Q HN 0.753 nan 8.270 nan 0.000 0.437 156 F N 1.178 121.135 119.950 0.011 0.000 2.659 156 F HA 0.488 5.015 4.527 0.000 0.000 0.342 156 F C 0.680 176.417 175.800 -0.105 0.000 1.168 156 F CA 0.302 58.337 58.000 0.059 0.000 1.003 156 F CB 0.554 39.732 39.000 0.296 0.000 1.267 156 F HN 0.738 nan 8.300 nan 0.000 0.463 157 G N 5.436 113.725 108.800 -0.852 0.000 2.622 157 G HA2 -0.382 3.578 3.960 0.000 0.000 0.307 157 G HA3 -0.382 3.578 3.960 0.000 0.000 0.307 157 G C 0.602 175.309 174.900 -0.320 0.000 1.226 157 G CA 0.676 45.336 45.100 -0.734 0.000 0.997 157 G HN 0.566 nan 8.290 nan 0.000 0.551 158 D N 1.149 121.420 120.400 -0.215 0.000 2.347 158 D HA 0.109 4.749 4.640 0.000 0.000 0.213 158 D C 1.532 177.800 176.300 -0.052 0.000 0.985 158 D CA 0.552 54.490 54.000 -0.103 0.000 0.879 158 D CB 0.015 40.773 40.800 -0.069 0.000 0.919 158 D HN 0.413 nan 8.370 nan 0.000 0.526 159 M N 1.119 120.703 119.600 -0.026 0.000 2.211 159 M HA 0.067 4.547 4.480 0.000 0.000 0.356 159 M C 0.254 176.574 176.300 0.033 0.000 1.216 159 M CA -0.027 55.311 55.300 0.063 0.000 1.134 159 M CB 1.329 34.059 32.600 0.217 0.000 1.564 159 M HN -0.235 nan 8.290 nan 0.000 0.463 160 D N 4.589 124.997 120.400 0.013 0.000 2.274 160 D HA 0.407 5.047 4.640 0.000 0.000 0.239 160 D C -1.339 174.920 176.300 -0.068 0.000 1.104 160 D CA -0.206 53.785 54.000 -0.015 0.000 0.840 160 D CB 0.888 41.718 40.800 0.050 0.000 1.100 160 D HN 0.518 nan 8.370 nan 0.000 0.477 161 I N 3.130 123.548 120.570 -0.253 0.000 2.406 161 I HA 0.174 4.344 4.170 0.000 0.000 0.290 161 I C -0.080 175.815 176.117 -0.371 0.000 0.999 161 I CA -0.736 60.307 61.300 -0.429 0.000 1.124 161 I CB 2.026 39.480 38.000 -0.910 0.000 1.289 161 I HN 0.188 nan 8.210 nan 0.000 0.441 162 Q N 6.638 126.312 119.800 -0.210 0.000 2.330 162 Q HA 0.581 4.921 4.340 0.000 0.000 0.269 162 Q C -1.269 174.578 176.000 -0.255 0.000 1.022 162 Q CA -0.736 54.929 55.803 -0.230 0.000 0.796 162 Q CB 2.755 31.353 28.738 -0.234 0.000 1.271 162 Q HN 0.607 nan 8.270 nan 0.000 0.450 163 L N 3.233 124.254 121.223 -0.337 0.000 2.360 163 L HA 0.543 4.884 4.340 0.000 0.000 0.271 163 L C -0.728 175.997 176.870 -0.242 0.000 1.057 163 L CA -0.777 53.940 54.840 -0.204 0.000 0.803 163 L CB 0.708 42.645 42.059 -0.203 0.000 1.207 163 L HN 0.546 nan 8.230 nan 0.000 0.445 164 Y N -0.346 120.047 120.300 0.154 0.000 2.609 164 Y HA 0.259 4.810 4.550 0.000 0.000 0.342 164 Y C 0.500 176.287 175.900 -0.188 0.000 1.058 164 Y CA -1.213 56.934 58.100 0.080 0.000 1.055 164 Y CB 1.154 39.589 38.460 -0.042 0.000 1.292 164 Y HN 0.686 nan 8.280 nan 0.000 0.476 165 N N 0.431 118.933 118.700 -0.330 0.000 2.740 165 N HA -0.290 4.451 4.740 0.000 0.000 0.248 165 N C -0.303 175.153 175.510 -0.090 0.000 1.062 165 N CA 1.305 54.149 53.050 -0.344 0.000 0.704 165 N CB -1.207 36.966 38.487 -0.523 0.000 0.968 165 N HN 0.736 nan 8.380 nan 0.000 0.547 166 Y N -1.913 118.377 120.300 -0.016 0.000 2.497 166 Y HA 0.457 5.007 4.550 0.000 0.000 0.265 166 Y C 0.584 176.502 175.900 0.030 0.000 1.111 166 Y CA -0.499 57.599 58.100 -0.003 0.000 1.288 166 Y CB -0.164 38.283 38.460 -0.021 0.000 1.082 166 Y HN 0.120 nan 8.280 nan 0.000 0.536 167 E N 2.306 122.404 120.200 -0.170 0.000 2.354 167 E HA 0.088 4.438 4.350 0.000 0.000 0.269 167 E C -0.566 176.038 176.600 0.006 0.000 1.036 167 E CA -0.527 55.840 56.400 -0.054 0.000 0.876 167 E CB 0.377 29.982 29.700 -0.159 0.000 1.009 167 E HN 0.276 nan 8.360 nan 0.000 0.416 168 N N 2.967 121.691 118.700 0.041 0.000 2.442 168 N HA 0.031 4.771 4.740 0.000 0.000 0.265 168 N C -0.686 174.828 175.510 0.007 0.000 1.138 168 N CA 0.260 53.328 53.050 0.030 0.000 0.956 168 N CB 0.707 39.222 38.487 0.046 0.000 1.067 168 N HN 0.426 nan 8.380 nan 0.000 0.474 169 E N 0.872 121.068 120.200 -0.008 0.000 2.146 169 E HA 0.231 4.581 4.350 0.000 0.000 0.282 169 E C -0.192 176.395 176.600 -0.022 0.000 0.989 169 E CA -0.428 55.962 56.400 -0.016 0.000 0.799 169 E CB 0.878 30.565 29.700 -0.022 0.000 1.088 169 E HN 0.532 nan 8.360 nan 0.000 0.397 170 T N 0.112 114.656 114.554 -0.016 0.000 2.907 170 T HA 0.409 4.759 4.350 0.000 0.000 0.292 170 T C -0.309 174.381 174.700 -0.017 0.000 1.043 170 T CA -1.250 60.839 62.100 -0.018 0.000 1.003 170 T CB 1.496 70.359 68.868 -0.010 0.000 1.084 170 T HN 0.337 nan 8.240 nan 0.000 0.483 171 D N 0.547 120.935 120.400 -0.020 0.000 2.478 171 D HA 0.338 4.979 4.640 0.000 0.000 0.269 171 D C 1.254 177.547 176.300 -0.012 0.000 1.232 171 D CA -0.764 53.226 54.000 -0.017 0.000 1.059 171 D CB 0.000 40.788 40.800 -0.020 0.000 1.104 171 D HN 0.341 nan 8.370 nan 0.000 0.566 172 S N -0.968 114.726 115.700 -0.010 0.000 2.419 172 S HA -0.190 4.281 4.470 0.000 0.000 0.235 172 S C 1.712 176.308 174.600 -0.007 0.000 1.019 172 S CA 1.274 59.469 58.200 -0.007 0.000 0.982 172 S CB -0.630 62.566 63.200 -0.006 0.000 0.789 172 S HN 0.645 nan 8.310 nan 0.000 0.490 173 S N 0.320 116.014 115.700 -0.010 0.000 2.593 173 S HA 0.395 4.866 4.470 0.000 0.000 0.217 173 S C 1.442 176.036 174.600 -0.009 0.000 0.966 173 S CA 0.508 58.703 58.200 -0.010 0.000 0.914 173 S CB -0.156 63.037 63.200 -0.012 0.000 0.776 173 S HN 0.777 nan 8.310 nan 0.000 0.523 174 G N 0.538 109.332 108.800 -0.009 0.000 2.162 174 G HA2 -0.218 3.742 3.960 0.000 0.000 0.260 174 G HA3 -0.218 3.742 3.960 0.000 0.000 0.260 174 G C -0.191 174.701 174.900 -0.013 0.000 0.976 174 G CA 0.291 45.387 45.100 -0.007 0.000 0.655 174 G HN 0.536 nan 8.290 nan 0.000 0.533 175 E N -0.213 119.975 120.200 -0.021 0.000 2.283 175 E HA 0.564 4.914 4.350 0.000 0.000 0.271 175 E C 1.164 177.740 176.600 -0.040 0.000 1.031 175 E CA -0.924 55.457 56.400 -0.033 0.000 0.868 175 E CB 0.734 30.411 29.700 -0.038 0.000 1.094 175 E HN 0.346 nan 8.360 nan 0.000 0.401 176 L N 2.017 123.207 121.223 -0.056 0.000 2.499 176 L HA 0.016 4.356 4.340 0.000 0.000 0.273 176 L C 1.066 177.894 176.870 -0.070 0.000 1.195 176 L CA 0.343 55.145 54.840 -0.064 0.000 0.882 176 L CB 0.108 42.113 42.059 -0.090 0.000 1.133 176 L HN 0.180 nan 8.230 nan 0.000 0.483 177 K N 3.566 123.928 120.400 -0.064 0.000 2.485 177 K HA 0.047 4.367 4.320 0.000 0.000 0.277 177 K C -0.215 176.324 176.600 -0.101 0.000 0.990 177 K CA -0.009 56.235 56.287 -0.072 0.000 0.994 177 K CB 0.453 32.911 32.500 -0.069 0.000 0.906 177 K HN 0.393 nan 8.250 nan 0.000 0.488 178 K N 4.020 124.365 120.400 -0.092 0.000 2.218 178 K HA 0.321 4.641 4.320 0.000 0.000 0.276 178 K C 0.281 176.790 176.600 -0.152 0.000 1.022 178 K CA -0.267 55.965 56.287 -0.092 0.000 0.946 178 K CB 0.623 33.098 32.500 -0.042 0.000 1.000 178 K HN 0.544 nan 8.250 nan 0.000 0.468 179 I N -1.342 119.154 120.570 -0.123 0.000 2.969 179 I HA 0.328 4.498 4.170 0.000 0.000 0.307 179 I C 1.116 177.349 176.117 0.193 0.000 1.149 179 I CA -1.088 60.136 61.300 -0.126 0.000 1.008 179 I CB 1.533 39.397 38.000 -0.227 0.000 1.232 179 I HN 0.795 nan 8.210 nan 0.000 0.435 180 W N 2.644 124.121 121.300 0.296 0.000 2.465 180 W HA 0.157 4.817 4.660 0.000 0.000 0.268 180 W C -0.472 176.108 176.519 0.101 0.000 1.242 180 W CA 1.139 58.582 57.345 0.163 0.000 1.248 180 W CB -0.404 29.137 29.460 0.136 0.000 1.118 180 W HN 0.780 nan 8.180 nan 0.000 0.587 181 D N -0.036 120.019 120.400 -0.576 0.000 2.722 181 D HA -0.058 4.582 4.640 0.000 0.000 0.231 181 D C -0.565 175.545 176.300 -0.316 0.000 1.218 181 D CA -0.312 53.267 54.000 -0.703 0.000 0.753 181 D CB 1.308 41.127 40.800 -1.634 0.000 1.471 181 D HN -0.310 nan 8.370 nan 0.000 0.455 182 D N 1.080 121.395 120.400 -0.141 0.000 2.309 182 D HA -0.084 4.557 4.640 0.000 0.000 0.212 182 D C 1.398 177.506 176.300 -0.321 0.000 0.968 182 D CA 0.784 54.680 54.000 -0.173 0.000 0.882 182 D CB 0.236 40.909 40.800 -0.212 0.000 0.918 182 D HN 0.267 nan 8.370 nan 0.000 0.503 183 N N -0.367 118.098 118.700 -0.391 0.000 2.137 183 N HA -0.139 4.601 4.740 0.000 0.000 0.190 183 N C 1.696 177.023 175.510 -0.304 0.000 1.017 183 N CA 0.971 53.703 53.050 -0.529 0.000 0.859 183 N CB -0.445 37.813 38.487 -0.381 0.000 1.002 183 N HN 0.066 nan 8.380 nan 0.000 0.428 184 S N 0.399 116.055 115.700 -0.073 0.000 2.419 184 S HA -0.092 4.378 4.470 0.000 0.000 0.233 184 S C 1.511 176.098 174.600 -0.021 0.000 1.016 184 S CA 0.752 58.992 58.200 0.066 0.000 0.974 184 S CB -0.277 63.127 63.200 0.339 0.000 0.786 184 S HN 0.397 nan 8.310 nan 0.000 0.492 185 N N 1.467 120.118 118.700 -0.081 0.000 2.461 185 N HA 0.108 4.848 4.740 0.000 0.000 0.188 185 N C -0.466 174.990 175.510 -0.089 0.000 1.134 185 N CA -0.030 52.981 53.050 -0.066 0.000 0.878 185 N CB -0.145 38.321 38.487 -0.036 0.000 0.972 185 N HN 0.066 nan 8.380 nan 0.000 0.456 186 S N 0.890 116.484 115.700 -0.176 0.000 2.673 186 S HA -0.074 4.396 4.470 0.000 0.000 0.308 186 S C -0.082 174.462 174.600 -0.094 0.000 1.246 186 S CA -0.293 57.799 58.200 -0.180 0.000 1.077 186 S CB 0.114 63.145 63.200 -0.282 0.000 0.814 186 S HN 0.274 nan 8.310 nan 0.000 0.503 187 L N 6.193 127.395 121.223 -0.034 0.000 2.418 187 L HA 0.371 4.711 4.340 0.000 0.000 0.274 187 L C -0.442 176.414 176.870 -0.024 0.000 1.135 187 L CA 0.435 55.272 54.840 -0.005 0.000 0.870 187 L CB -0.225 41.859 42.059 0.040 0.000 1.154 187 L HN 0.532 nan 8.230 nan 0.000 0.462 188 I N 4.118 124.679 120.570 -0.015 0.000 2.396 188 I HA 0.302 4.473 4.170 0.000 0.000 0.292 188 I C 0.293 176.439 176.117 0.048 0.000 0.999 188 I CA -0.138 61.164 61.300 0.004 0.000 1.310 188 I CB 1.512 39.569 38.000 0.094 0.000 1.404 188 I HN 0.666 nan 8.210 nan 0.000 0.496 189 S N 5.420 121.109 115.700 -0.018 0.000 2.561 189 S HA 0.626 5.097 4.470 0.000 0.000 0.303 189 S C -0.958 173.664 174.600 0.038 0.000 1.110 189 S CA -0.534 57.660 58.200 -0.010 0.000 1.034 189 S CB 1.234 64.406 63.200 -0.046 0.000 1.010 189 S HN 0.307 nan 8.310 nan 0.000 0.482 190 V N 5.725 125.708 119.914 0.115 0.000 2.409 190 V HA 0.507 4.627 4.120 0.000 0.000 0.291 190 V C -0.493 175.645 176.094 0.073 0.000 1.020 190 V CA -0.612 61.783 62.300 0.160 0.000 0.848 190 V CB 1.676 33.687 31.823 0.312 0.000 0.990 190 V HN 0.754 nan 8.190 nan 0.000 0.430 191 V N 5.513 125.476 119.914 0.081 0.000 2.398 191 V HA 0.479 4.600 4.120 0.000 0.000 0.286 191 V C 0.041 176.191 176.094 0.092 0.000 1.026 191 V CA -0.777 61.563 62.300 0.066 0.000 0.868 191 V CB 1.687 33.562 31.823 0.086 0.000 0.982 191 V HN 0.743 nan 8.190 nan 0.000 0.443 192 K N 3.273 123.714 120.400 0.067 0.000 2.358 192 K HA 0.812 5.133 4.320 0.000 0.000 0.260 192 K C -1.626 175.004 176.600 0.051 0.000 0.956 192 K CA -0.448 55.877 56.287 0.063 0.000 0.834 192 K CB 2.178 34.708 32.500 0.050 0.000 1.102 192 K HN 0.461 nan 8.250 nan 0.000 0.431 193 V N 3.944 123.883 119.914 0.042 0.000 3.023 193 V HA 0.196 4.316 4.120 0.000 0.000 0.294 193 V C -1.220 174.863 176.094 -0.018 0.000 1.324 193 V CA -0.599 61.711 62.300 0.017 0.000 0.979 193 V CB 1.906 33.748 31.823 0.032 0.000 1.093 193 V HN 0.969 nan 8.190 nan 0.000 0.434 194 N N 3.847 122.529 118.700 -0.029 0.000 2.708 194 N HA -0.191 4.549 4.740 0.000 0.000 0.249 194 N C 0.999 176.470 175.510 -0.065 0.000 1.097 194 N CA 2.239 55.258 53.050 -0.052 0.000 0.710 194 N CB -1.215 37.228 38.487 -0.073 0.000 1.032 194 N HN 2.004 nan 8.380 nan 0.000 0.551 195 G N -1.979 106.797 108.800 -0.040 0.000 2.179 195 G HA2 -0.342 3.618 3.960 0.000 0.000 0.260 195 G HA3 -0.342 3.618 3.960 0.000 0.000 0.260 195 G C -0.083 174.796 174.900 -0.035 0.000 0.977 195 G CA 0.826 45.906 45.100 -0.035 0.000 0.641 195 G HN 0.405 nan 8.290 nan 0.000 0.533 196 K N 0.400 120.773 120.400 -0.044 0.000 2.207 196 K HA 0.579 4.899 4.320 0.000 0.000 0.255 196 K C -0.053 176.599 176.600 0.085 0.000 0.941 196 K CA -0.565 55.714 56.287 -0.013 0.000 0.825 196 K CB 1.913 34.304 32.500 -0.183 0.000 1.119 196 K HN 0.260 nan 8.250 nan 0.000 0.430 197 K N 2.275 122.761 120.400 0.143 0.000 2.244 197 K HA 0.540 4.860 4.320 0.000 0.000 0.260 197 K C -0.336 176.394 176.600 0.217 0.000 0.951 197 K CA -0.514 55.866 56.287 0.155 0.000 0.826 197 K CB 1.407 33.973 32.500 0.109 0.000 1.108 197 K HN 0.416 nan 8.250 nan 0.000 0.433 198 I N 2.883 123.577 120.570 0.207 0.000 2.436 198 I HA 0.221 4.392 4.170 0.000 0.000 0.289 198 I C -1.012 175.230 176.117 0.208 0.000 1.010 198 I CA -1.095 60.327 61.300 0.204 0.000 1.098 198 I CB 1.131 39.252 38.000 0.202 0.000 1.266 198 I HN 0.566 nan 8.210 nan 0.000 0.434 199 Y N 7.576 127.934 120.300 0.097 0.000 2.320 199 Y HA 0.695 5.246 4.550 0.000 0.000 0.334 199 Y C -1.302 174.687 175.900 0.148 0.000 1.055 199 Y CA -0.576 57.587 58.100 0.105 0.000 1.143 199 Y CB 0.913 39.414 38.460 0.069 0.000 1.193 199 Y HN 0.402 nan 8.280 nan 0.000 0.477 200 L N 6.666 127.553 121.223 -0.560 0.000 2.415 200 L HA 0.452 4.792 4.340 0.000 0.000 0.268 200 L C 0.443 176.918 176.870 -0.658 0.000 0.984 200 L CA -0.462 54.116 54.840 -0.437 0.000 0.853 200 L CB 1.899 43.891 42.059 -0.111 0.000 1.215 200 L HN 0.991 nan 8.230 nan 0.000 0.419 201 G N 0.842 109.221 108.800 -0.702 0.000 3.774 201 G HA2 0.456 4.417 3.960 0.000 0.000 0.287 201 G HA3 0.456 4.417 3.960 0.000 0.000 0.287 201 G C 0.797 175.622 174.900 -0.124 0.000 1.030 201 G CA 0.274 45.140 45.100 -0.389 0.000 0.824 201 G HN 0.869 nan 8.290 nan 0.000 0.518 202 G N 1.308 110.072 108.800 -0.060 0.000 2.651 202 G HA2 -0.354 3.606 3.960 0.000 0.000 0.315 202 G HA3 -0.354 3.606 3.960 0.000 0.000 0.315 202 G C 0.385 175.237 174.900 -0.080 0.000 1.258 202 G CA 0.687 45.785 45.100 -0.003 0.000 1.002 202 G HN 0.266 nan 8.290 nan 0.000 0.551 203 D N 0.582 120.791 120.400 -0.318 0.000 2.525 203 D HA 0.390 5.031 4.640 0.000 0.000 0.229 203 D C 0.785 176.898 176.300 -0.313 0.000 1.202 203 D CA -0.455 53.356 54.000 -0.315 0.000 0.828 203 D CB 0.045 40.577 40.800 -0.447 0.000 1.008 203 D HN 0.389 nan 8.370 nan 0.000 0.493 204 L N 2.206 123.293 121.223 -0.227 0.000 2.593 204 L HA 0.037 4.377 4.340 0.000 0.000 0.287 204 L C 0.247 177.013 176.870 -0.172 0.000 1.243 204 L CA 0.706 55.434 54.840 -0.187 0.000 0.890 204 L CB 0.333 42.312 42.059 -0.132 0.000 1.134 204 L HN 0.071 nan 8.230 nan 0.000 0.502 205 D N 1.517 121.847 120.400 -0.117 0.000 2.614 205 D HA 0.264 4.904 4.640 0.000 0.000 0.264 205 D C -0.282 175.963 176.300 -0.093 0.000 1.092 205 D CA -0.643 53.303 54.000 -0.089 0.000 1.071 205 D CB 0.696 41.518 40.800 0.037 0.000 1.443 205 D HN 0.315 nan 8.370 nan 0.000 0.528 206 N N -0.970 117.659 118.700 -0.120 0.000 2.235 206 N HA 0.104 4.844 4.740 0.000 0.000 0.209 206 N C 0.892 176.312 175.510 -0.151 0.000 1.122 206 N CA 0.010 52.986 53.050 -0.123 0.000 0.845 206 N CB 0.279 38.682 38.487 -0.140 0.000 1.004 206 N HN 0.280 nan 8.380 nan 0.000 0.499 207 V N 0.194 119.986 119.914 -0.204 0.000 2.332 207 V HA -0.199 3.921 4.120 0.000 0.000 0.248 207 V C 0.992 176.785 176.094 -0.500 0.000 1.055 207 V CA 1.463 63.490 62.300 -0.454 0.000 1.038 207 V CB -0.527 30.826 31.823 -0.783 0.000 0.651 207 V HN 0.531 nan 8.190 nan 0.000 0.450 208 H N -0.553 118.502 119.070 -0.025 0.000 2.488 208 H HA 0.370 4.926 4.556 0.000 0.000 0.294 208 H C 1.701 177.025 175.328 -0.006 0.000 1.088 208 H CA 0.705 56.752 56.048 -0.001 0.000 1.086 208 H CB 0.182 29.971 29.762 0.045 0.000 1.569 208 H HN 0.503 nan 8.280 nan 0.000 0.548 209 G N 0.886 109.693 108.800 0.013 0.000 2.148 209 G HA2 -0.380 3.580 3.960 0.000 0.000 0.254 209 G HA3 -0.380 3.580 3.960 0.000 0.000 0.254 209 G C 1.456 176.371 174.900 0.025 0.000 0.981 209 G CA 0.541 45.640 45.100 -0.001 0.000 0.670 209 G HN 0.565 nan 8.290 nan 0.000 0.528 210 A N -0.104 122.756 122.820 0.067 0.000 1.933 210 A HA 0.106 4.426 4.320 0.000 0.000 0.218 210 A C 2.039 179.701 177.584 0.129 0.000 1.175 210 A CA 2.109 54.249 52.037 0.171 0.000 0.628 210 A CB -0.277 18.815 19.000 0.153 0.000 0.814 210 A HN 0.627 nan 8.150 nan 0.000 0.444 211 E N -0.221 119.935 120.200 -0.074 0.000 2.072 211 E HA -0.142 4.208 4.350 0.000 0.000 0.190 211 E C 1.342 178.013 176.600 0.118 0.000 0.982 211 E CA 0.912 57.202 56.400 -0.183 0.000 0.803 211 E CB -0.190 29.229 29.700 -0.469 0.000 0.755 211 E HN 0.517 nan 8.360 nan 0.000 0.453 212 D N 1.010 121.433 120.400 0.038 0.000 2.123 212 D HA -0.183 4.457 4.640 0.000 0.000 0.196 212 D C 1.818 178.120 176.300 0.002 0.000 0.992 212 D CA 1.164 55.182 54.000 0.030 0.000 0.833 212 D CB -0.097 40.696 40.800 -0.011 0.000 0.954 212 D HN 0.084 nan 8.370 nan 0.000 0.455 213 K N -0.378 119.990 120.400 -0.054 0.000 2.007 213 K HA -0.117 4.204 4.320 0.000 0.000 0.206 213 K C 2.045 178.477 176.600 -0.280 0.000 1.047 213 K CA 0.914 57.061 56.287 -0.232 0.000 0.937 213 K CB -0.104 32.146 32.500 -0.418 0.000 0.718 213 K HN 0.147 nan 8.250 nan 0.000 0.438 214 Y N 0.130 120.483 120.300 0.088 0.000 2.475 214 Y HA 0.099 4.649 4.550 0.000 0.000 0.289 214 Y C 2.219 178.156 175.900 0.060 0.000 1.121 214 Y CA 0.488 58.634 58.100 0.077 0.000 1.257 214 Y CB -0.316 38.207 38.460 0.106 0.000 1.026 214 Y HN 0.252 nan 8.280 nan 0.000 0.555 215 G N 1.767 110.752 108.800 0.309 0.000 2.586 215 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 215 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 215 G C -0.622 174.218 174.900 -0.100 0.000 1.216 215 G CA 1.201 46.312 45.100 0.018 0.000 0.786 215 G HN 0.263 nan 8.290 nan 0.000 0.583 216 P HA -0.024 nan 4.420 nan 0.000 0.218 216 P C 1.997 179.267 177.300 -0.051 0.000 1.148 216 P CA 0.779 63.848 63.100 -0.052 0.000 0.822 216 P CB -0.108 31.570 31.700 -0.036 0.000 0.784 217 L N -1.912 119.285 121.223 -0.043 0.000 2.109 217 L HA -0.083 4.258 4.340 0.000 0.000 0.207 217 L C 2.353 179.176 176.870 -0.079 0.000 1.086 217 L CA 1.109 55.949 54.840 -0.001 0.000 0.760 217 L CB -0.626 41.485 42.059 0.087 0.000 0.910 217 L HN -0.075 nan 8.230 nan 0.000 0.437 218 I N -0.726 119.698 120.570 -0.243 0.000 2.233 218 I HA -0.029 4.141 4.170 0.000 0.000 0.243 218 I C 1.543 177.567 176.117 -0.155 0.000 1.093 218 I CA 0.839 61.942 61.300 -0.328 0.000 1.380 218 I CB -0.620 37.138 38.000 -0.402 0.000 1.067 218 I HN 0.392 nan 8.210 nan 0.000 0.413 219 G N 0.944 109.643 108.800 -0.168 0.000 2.645 219 G HA2 -0.344 3.616 3.960 0.000 0.000 0.239 219 G HA3 -0.344 3.616 3.960 0.000 0.000 0.239 219 G C -0.139 174.682 174.900 -0.132 0.000 1.331 219 G CA -0.105 44.921 45.100 -0.123 0.000 0.890 219 G HN 0.340 nan 8.290 nan 0.000 0.572 220 K N -0.044 120.305 120.400 -0.084 0.000 2.472 220 K HA 0.445 4.765 4.320 0.000 0.000 0.280 220 K C 0.706 177.280 176.600 -0.042 0.000 1.028 220 K CA 0.616 56.861 56.287 -0.070 0.000 1.045 220 K CB 0.399 32.874 32.500 -0.042 0.000 0.902 220 K HN 1.756 nan 8.250 nan 0.000 0.478 221 V N 0.161 120.049 119.914 -0.042 0.000 3.155 221 V HA 0.511 4.631 4.120 0.000 0.000 0.313 221 V C -0.056 176.060 176.094 0.037 0.000 1.162 221 V CA -0.429 61.881 62.300 0.017 0.000 1.048 221 V CB 2.161 34.006 31.823 0.036 0.000 1.092 221 V HN 0.806 nan 8.190 nan 0.000 0.447 222 D N -0.052 120.408 120.400 0.101 0.000 2.652 222 D HA 0.227 4.867 4.640 0.000 0.000 0.261 222 D C 0.297 176.617 176.300 0.032 0.000 1.024 222 D CA 0.782 54.863 54.000 0.135 0.000 0.958 222 D CB 0.963 41.964 40.800 0.334 0.000 1.113 222 D HN 0.431 nan 8.370 nan 0.000 0.471 223 L N 1.680 122.889 121.223 -0.024 0.000 2.296 223 L HA 0.397 4.737 4.340 0.000 0.000 0.286 223 L C -0.905 175.970 176.870 0.007 0.000 1.023 223 L CA -0.330 54.382 54.840 -0.212 0.000 0.812 223 L CB 1.935 43.632 42.059 -0.603 0.000 1.223 223 L HN -0.113 nan 8.230 nan 0.000 0.421 224 M N 6.105 125.730 119.600 0.042 0.000 2.181 224 M HA 0.296 4.777 4.480 0.000 0.000 0.323 224 M C -0.864 175.570 176.300 0.224 0.000 1.004 224 M CA -0.660 54.778 55.300 0.231 0.000 0.941 224 M CB 1.402 34.122 32.600 0.201 0.000 1.579 224 M HN 0.561 nan 8.290 nan 0.000 0.427 225 K N 4.009 124.588 120.400 0.299 0.000 2.379 225 K HA 0.112 4.433 4.320 0.000 0.000 0.284 225 K C -0.783 176.043 176.600 0.378 0.000 1.044 225 K CA -0.272 56.159 56.287 0.239 0.000 0.974 225 K CB 0.496 33.159 32.500 0.272 0.000 0.962 225 K HN 0.565 nan 8.250 nan 0.000 0.474 226 F N 3.976 124.001 119.950 0.126 0.000 2.607 226 F HA -0.035 4.492 4.527 0.000 0.000 0.374 226 F C 0.644 176.534 175.800 0.149 0.000 1.104 226 F CA 0.100 58.194 58.000 0.157 0.000 1.296 226 F CB 0.214 39.275 39.000 0.101 0.000 1.085 226 F HN 0.537 nan 8.300 nan 0.000 0.584 227 N N 4.259 122.921 118.700 -0.064 0.000 2.513 227 N HA 0.020 4.760 4.740 0.000 0.000 0.268 227 N C 0.280 175.718 175.510 -0.120 0.000 1.180 227 N CA 0.331 53.339 53.050 -0.071 0.000 0.948 227 N CB -0.139 38.272 38.487 -0.126 0.000 1.083 227 N HN 0.764 nan 8.380 nan 0.000 0.455 228 H N 2.191 121.124 119.070 -0.228 0.000 2.692 228 H HA -0.280 4.276 4.556 0.000 0.000 0.316 228 H C 0.065 175.268 175.328 -0.208 0.000 1.176 228 H CA 0.978 56.877 56.048 -0.249 0.000 1.142 228 H CB -0.925 28.758 29.762 -0.132 0.000 1.475 228 H HN 0.839 nan 8.280 nan 0.000 0.423 229 H N -2.063 117.019 119.070 0.020 0.000 4.905 229 H HA -0.285 4.271 4.556 0.000 0.000 0.065 229 H C 1.433 176.861 175.328 0.167 0.000 0.584 229 H CA 2.518 58.566 56.048 0.001 0.000 0.984 229 H CB -1.492 28.164 29.762 -0.177 0.000 0.446 229 H HN 0.908 nan 8.280 nan 0.000 0.786 230 H N -0.043 119.182 119.070 0.258 0.000 3.770 230 H HA 0.280 4.837 4.556 0.000 0.000 0.264 230 H C -0.304 175.202 175.328 0.296 0.000 1.164 230 H CA 0.292 56.552 56.048 0.352 0.000 1.158 230 H CB 0.341 30.202 29.762 0.166 0.000 1.653 230 H HN 0.267 nan 8.280 nan 0.000 0.795 231 D N 2.713 123.076 120.400 -0.061 0.000 2.389 231 D HA 0.086 4.726 4.640 0.000 0.000 0.247 231 D C 1.370 177.633 176.300 -0.060 0.000 1.128 231 D CA 0.801 54.817 54.000 0.025 0.000 0.884 231 D CB 1.592 42.393 40.800 0.001 0.000 1.194 231 D HN 0.369 nan 8.370 nan 0.000 0.441 232 T N 0.211 114.735 114.554 -0.050 0.000 3.044 232 T HA 0.065 4.415 4.350 0.000 0.000 0.260 232 T C 1.383 176.008 174.700 -0.125 0.000 1.019 232 T CA -0.328 61.630 62.100 -0.237 0.000 0.921 232 T CB -0.142 68.439 68.868 -0.479 0.000 1.053 232 T HN 0.265 nan 8.240 nan 0.000 0.533 233 N N 1.884 120.563 118.700 -0.035 0.000 2.106 233 N HA -0.016 4.724 4.740 0.000 0.000 0.188 233 N C 1.560 177.032 175.510 -0.065 0.000 1.029 233 N CA 1.156 54.188 53.050 -0.030 0.000 0.848 233 N CB 0.046 38.544 38.487 0.018 0.000 1.007 233 N HN 0.160 nan 8.380 nan 0.000 0.423 234 K N -1.084 119.287 120.400 -0.048 0.000 2.450 234 K HA 0.338 4.658 4.320 0.000 0.000 0.206 234 K C -0.278 176.264 176.600 -0.096 0.000 1.148 234 K CA 0.034 56.266 56.287 -0.091 0.000 1.014 234 K CB 1.106 33.549 32.500 -0.096 0.000 0.966 234 K HN -0.024 nan 8.250 nan 0.000 0.566 235 S N 1.256 116.895 115.700 -0.101 0.000 2.600 235 S HA 0.336 4.807 4.470 0.000 0.000 0.300 235 S C -0.175 174.279 174.600 -0.243 0.000 1.087 235 S CA -0.640 57.453 58.200 -0.178 0.000 0.965 235 S CB 1.387 64.497 63.200 -0.151 0.000 1.089 235 S HN 0.208 nan 8.310 nan 0.000 0.496 236 N N 1.196 119.742 118.700 -0.256 0.000 2.754 236 N HA -0.134 4.606 4.740 0.000 0.000 0.248 236 N C 0.019 175.596 175.510 0.111 0.000 1.093 236 N CA 1.138 54.124 53.050 -0.107 0.000 0.699 236 N CB -2.027 36.171 38.487 -0.480 0.000 1.016 236 N HN 0.891 nan 8.380 nan 0.000 0.552 237 T N -1.894 112.690 114.554 0.051 0.000 2.906 237 T HA 0.086 4.437 4.350 0.000 0.000 0.320 237 T C 1.659 176.442 174.700 0.140 0.000 1.088 237 T CA -0.182 61.960 62.100 0.070 0.000 1.120 237 T CB 1.477 70.349 68.868 0.007 0.000 1.000 237 T HN 0.045 nan 8.240 nan 0.000 0.550 238 K N 1.749 122.148 120.400 -0.002 0.000 2.063 238 K HA -0.155 4.165 4.320 0.000 0.000 0.208 238 K C 1.703 178.371 176.600 0.113 0.000 1.048 238 K CA 1.690 57.914 56.287 -0.104 0.000 0.928 238 K CB -0.545 31.679 32.500 -0.459 0.000 0.713 238 K HN 0.647 nan 8.250 nan 0.000 0.442 239 D N 0.326 120.776 120.400 0.084 0.000 2.149 239 D HA -0.142 4.498 4.640 0.000 0.000 0.198 239 D C 1.673 178.056 176.300 0.138 0.000 0.990 239 D CA 0.734 54.794 54.000 0.100 0.000 0.839 239 D CB -0.287 40.554 40.800 0.068 0.000 0.948 239 D HN 0.089 nan 8.370 nan 0.000 0.460 240 F N 0.999 120.958 119.950 0.014 0.000 2.113 240 F HA -0.053 4.474 4.527 0.000 0.000 0.297 240 F C 2.060 177.860 175.800 0.001 0.000 1.103 240 F CA 0.812 58.801 58.000 -0.019 0.000 1.248 240 F CB -0.187 38.788 39.000 -0.041 0.000 0.999 240 F HN -0.084 nan 8.300 nan 0.000 0.475 241 I N 0.105 120.787 120.570 0.186 0.000 2.546 241 I HA -0.239 3.931 4.170 0.000 0.000 0.255 241 I C 1.869 178.028 176.117 0.069 0.000 1.163 241 I CA 1.367 62.748 61.300 0.135 0.000 1.457 241 I CB -0.458 37.761 38.000 0.366 0.000 1.092 241 I HN 0.197 nan 8.210 nan 0.000 0.434 242 K N 0.707 121.187 120.400 0.134 0.000 2.057 242 K HA -0.134 4.186 4.320 0.000 0.000 0.206 242 K C 1.910 178.487 176.600 -0.039 0.000 1.050 242 K CA 1.385 57.712 56.287 0.067 0.000 0.935 242 K CB -0.161 32.412 32.500 0.122 0.000 0.715 242 K HN 0.337 nan 8.250 nan 0.000 0.439 243 N N 0.758 119.403 118.700 -0.092 0.000 2.120 243 N HA -0.113 4.627 4.740 0.000 0.000 0.188 243 N C 1.654 177.028 175.510 -0.227 0.000 1.024 243 N CA 1.117 54.072 53.050 -0.159 0.000 0.852 243 N CB 0.018 38.385 38.487 -0.200 0.000 1.003 243 N HN 0.152 nan 8.380 nan 0.000 0.424 244 L N 0.014 121.037 121.223 -0.334 0.000 2.270 244 L HA 0.100 4.440 4.340 0.000 0.000 0.210 244 L C 0.493 177.259 176.870 -0.174 0.000 1.104 244 L CA 0.204 54.848 54.840 -0.327 0.000 0.804 244 L CB -0.370 41.375 42.059 -0.524 0.000 0.937 244 L HN -0.098 nan 8.230 nan 0.000 0.450 245 S N 0.597 116.219 115.700 -0.131 0.000 3.447 245 S HA -0.080 4.390 4.470 0.000 0.000 0.371 245 S C -2.079 172.478 174.600 -0.072 0.000 0.951 245 S CA -0.228 57.919 58.200 -0.088 0.000 1.269 245 S CB -1.178 61.975 63.200 -0.078 0.000 0.919 245 S HN 0.310 nan 8.310 nan 0.000 0.516 246 P HA 0.255 nan 4.420 nan 0.000 0.274 246 P C 0.746 178.018 177.300 -0.047 0.000 1.237 246 P CA -0.416 62.660 63.100 -0.041 0.000 0.793 246 P CB 0.975 32.662 31.700 -0.023 0.000 0.977 247 S N 0.828 116.507 115.700 -0.036 0.000 2.486 247 S HA 0.121 4.592 4.470 0.000 0.000 0.220 247 S C 0.589 175.148 174.600 -0.069 0.000 1.011 247 S CA 0.141 58.316 58.200 -0.040 0.000 0.921 247 S CB -0.309 62.890 63.200 -0.002 0.000 0.785 247 S HN 0.398 nan 8.310 nan 0.000 0.517 248 L N 0.987 122.145 121.223 -0.108 0.000 2.438 248 L HA 0.649 4.989 4.340 0.000 0.000 0.270 248 L C -1.631 175.143 176.870 -0.161 0.000 0.972 248 L CA -0.884 53.850 54.840 -0.176 0.000 0.831 248 L CB 1.779 43.640 42.059 -0.330 0.000 1.273 248 L HN 0.178 nan 8.230 nan 0.000 0.405 249 I N 5.469 125.964 120.570 -0.125 0.000 2.378 249 I HA 0.479 4.649 4.170 0.000 0.000 0.291 249 I C -0.766 175.255 176.117 -0.160 0.000 0.992 249 I CA -0.933 60.318 61.300 -0.081 0.000 1.154 249 I CB 1.979 39.974 38.000 -0.008 0.000 1.315 249 I HN 0.274 nan 8.210 nan 0.000 0.448 250 V N 6.439 126.228 119.914 -0.208 0.000 2.398 250 V HA 0.305 4.425 4.120 0.000 0.000 0.286 250 V C -0.138 175.837 176.094 -0.199 0.000 1.026 250 V CA -0.611 61.498 62.300 -0.318 0.000 0.868 250 V CB 1.524 32.892 31.823 -0.758 0.000 0.982 250 V HN 0.685 nan 8.190 nan 0.000 0.443 251 Q N 1.972 121.691 119.800 -0.136 0.000 2.271 251 Q HA 0.357 4.697 4.340 0.000 0.000 0.258 251 Q C 0.155 176.164 176.000 0.014 0.000 0.936 251 Q CA -0.457 55.344 55.803 -0.003 0.000 0.909 251 Q CB 1.720 30.446 28.738 -0.019 0.000 1.253 251 Q HN 0.884 nan 8.270 nan 0.000 0.440 252 T N -0.926 113.696 114.554 0.113 0.000 4.098 252 T HA 0.358 4.708 4.350 0.000 0.000 0.291 252 T C -0.067 174.759 174.700 0.210 0.000 1.440 252 T CA -0.396 61.803 62.100 0.165 0.000 1.164 252 T CB -0.060 68.950 68.868 0.237 0.000 1.313 252 T HN 0.345 nan 8.240 nan 0.000 0.951 253 S N 1.149 116.916 115.700 0.112 0.000 2.565 253 S HA 0.307 4.777 4.470 0.000 0.000 0.274 253 S C -0.410 174.201 174.600 0.018 0.000 1.144 253 S CA -0.543 57.705 58.200 0.078 0.000 0.849 253 S CB 1.339 64.665 63.200 0.210 0.000 1.103 253 S HN 0.563 nan 8.310 nan 0.000 0.455 254 D N 1.335 121.715 120.400 -0.033 0.000 2.339 254 D HA 0.142 4.782 4.640 0.000 0.000 0.217 254 D C 0.664 176.930 176.300 -0.056 0.000 1.050 254 D CA 0.060 54.036 54.000 -0.039 0.000 0.856 254 D CB 0.231 41.002 40.800 -0.048 0.000 0.922 254 D HN 0.245 nan 8.370 nan 0.000 0.518 255 S N -0.013 115.635 115.700 -0.086 0.000 2.616 255 S HA 0.393 4.864 4.470 0.000 0.000 0.277 255 S C -0.063 174.548 174.600 0.019 0.000 1.234 255 S CA -0.771 57.359 58.200 -0.117 0.000 1.028 255 S CB 0.521 63.462 63.200 -0.432 0.000 0.988 255 S HN 0.025 nan 8.310 nan 0.000 0.522 256 L N 3.773 125.052 121.223 0.093 0.000 2.476 256 L HA 0.402 4.742 4.340 0.000 0.000 0.264 256 L C -1.988 175.022 176.870 0.233 0.000 1.224 256 L CA -1.638 53.284 54.840 0.138 0.000 0.821 256 L CB -0.793 41.364 42.059 0.163 0.000 1.101 256 L HN 0.524 nan 8.230 nan 0.000 0.488 257 P HA -0.096 nan 4.420 nan 0.000 0.261 257 P C -1.015 176.482 177.300 0.328 0.000 1.173 257 P CA 0.561 63.831 63.100 0.283 0.000 0.760 257 P CB 0.183 32.019 31.700 0.227 0.000 0.783 258 W N 5.163 126.538 121.300 0.125 0.000 3.097 258 W HA 0.457 5.117 4.660 0.000 0.000 0.335 258 W C -1.265 175.304 176.519 0.083 0.000 1.114 258 W CA -0.663 56.736 57.345 0.089 0.000 1.231 258 W CB 2.073 31.569 29.460 0.061 0.000 1.388 258 W HN 0.191 nan 8.180 nan 0.000 0.485 259 K N 5.530 125.813 120.400 -0.195 0.000 2.790 259 K HA 0.071 4.391 4.320 0.000 0.000 0.253 259 K C -0.127 176.309 176.600 -0.274 0.000 1.082 259 K CA -0.319 55.913 56.287 -0.093 0.000 1.067 259 K CB 0.200 32.666 32.500 -0.058 0.000 1.284 259 K HN 0.580 nan 8.250 nan 0.000 0.529 260 N N 1.977 120.569 118.700 -0.179 0.000 2.714 260 N HA -0.208 4.532 4.740 0.000 0.000 0.252 260 N C -0.539 174.685 175.510 -0.477 0.000 1.014 260 N CA 1.999 54.958 53.050 -0.153 0.000 0.735 260 N CB -0.819 37.638 38.487 -0.050 0.000 0.924 260 N HN 1.116 nan 8.380 nan 0.000 0.540 261 G N -2.756 105.244 108.800 -1.333 0.000 2.392 261 G HA2 0.034 3.994 3.960 0.000 0.000 0.677 261 G HA3 0.034 3.994 3.960 0.000 0.000 0.677 261 G C -0.700 173.160 174.900 -1.733 0.000 1.334 261 G CA -0.539 43.607 45.100 -1.589 0.000 0.961 261 G HN 0.655 nan 8.290 nan 0.000 0.616 262 V N 1.018 120.296 119.914 -1.060 0.000 2.617 262 V HA 0.183 4.303 4.120 0.000 0.000 0.304 262 V C 0.770 176.717 176.094 -0.245 0.000 1.040 262 V CA 0.981 63.055 62.300 -0.377 0.000 1.149 262 V CB 1.419 33.196 31.823 -0.076 0.000 0.914 262 V HN 0.734 nan 8.190 nan 0.000 0.487 263 D N 3.611 123.957 120.400 -0.091 0.000 2.631 263 D HA 0.107 4.747 4.640 0.000 0.000 0.227 263 D C 1.491 177.844 176.300 0.087 0.000 1.146 263 D CA 0.413 54.407 54.000 -0.009 0.000 1.009 263 D CB 0.442 41.264 40.800 0.037 0.000 1.057 263 D HN 0.679 nan 8.370 nan 0.000 0.509 264 S N 1.636 117.358 115.700 0.037 0.000 2.383 264 S HA -0.227 4.244 4.470 0.000 0.000 0.229 264 S C 1.612 176.270 174.600 0.097 0.000 1.030 264 S CA 0.857 59.093 58.200 0.062 0.000 1.002 264 S CB -0.159 63.056 63.200 0.024 0.000 0.829 264 S HN 0.491 nan 8.310 nan 0.000 0.467 265 E N 0.046 120.304 120.200 0.096 0.000 2.072 265 E HA -0.105 4.245 4.350 0.000 0.000 0.191 265 E C 1.846 178.558 176.600 0.186 0.000 0.985 265 E CA 1.266 57.733 56.400 0.112 0.000 0.801 265 E CB -0.308 29.435 29.700 0.072 0.000 0.750 265 E HN 0.721 nan 8.360 nan 0.000 0.452 266 Y N 0.919 121.278 120.300 0.097 0.000 2.200 266 Y HA -0.243 4.307 4.550 0.000 0.000 0.290 266 Y C 2.166 178.201 175.900 0.226 0.000 1.137 266 Y CA 1.022 59.225 58.100 0.172 0.000 1.163 266 Y CB -0.038 38.510 38.460 0.145 0.000 0.988 266 Y HN -0.165 nan 8.280 nan 0.000 0.518 267 V N 0.840 120.958 119.914 0.339 0.000 2.282 267 V HA -0.407 3.713 4.120 0.000 0.000 0.249 267 V C 1.730 177.896 176.094 0.120 0.000 1.057 267 V CA 2.541 64.967 62.300 0.210 0.000 1.032 267 V CB -0.815 31.095 31.823 0.144 0.000 0.645 267 V HN 0.513 nan 8.190 nan 0.000 0.447 268 N N -1.548 117.221 118.700 0.114 0.000 2.188 268 N HA -0.229 4.511 4.740 0.000 0.000 0.184 268 N C 1.663 177.213 175.510 0.067 0.000 1.018 268 N CA 1.375 54.469 53.050 0.073 0.000 0.858 268 N CB -0.261 38.269 38.487 0.072 0.000 0.989 268 N HN 0.639 nan 8.380 nan 0.000 0.426 269 W N 1.541 122.785 121.300 -0.094 0.000 2.342 269 W HA -0.087 4.573 4.660 0.000 0.000 0.297 269 W C 1.614 178.031 176.519 -0.171 0.000 1.213 269 W CA 0.806 58.062 57.345 -0.149 0.000 1.251 269 W CB -0.243 29.077 29.460 -0.233 0.000 1.136 269 W HN 0.002 nan 8.180 nan 0.000 0.526 270 L N 1.054 122.214 121.223 -0.106 0.000 2.056 270 L HA -0.149 4.192 4.340 0.000 0.000 0.207 270 L C 2.352 179.095 176.870 -0.212 0.000 1.078 270 L CA 1.863 56.578 54.840 -0.208 0.000 0.749 270 L CB -1.280 40.764 42.059 -0.025 0.000 0.901 270 L HN -0.043 nan 8.230 nan 0.000 0.433 271 K N -0.507 119.818 120.400 -0.126 0.000 2.025 271 K HA -0.181 4.140 4.320 0.000 0.000 0.207 271 K C 1.886 178.396 176.600 -0.151 0.000 1.049 271 K CA 1.472 57.696 56.287 -0.106 0.000 0.933 271 K CB -0.194 32.275 32.500 -0.053 0.000 0.714 271 K HN 0.312 nan 8.250 nan 0.000 0.438 272 E N 0.358 120.449 120.200 -0.181 0.000 2.333 272 E HA -0.197 4.153 4.350 0.000 0.000 0.200 272 E C 1.773 178.217 176.600 -0.260 0.000 1.010 272 E CA 0.907 57.191 56.400 -0.194 0.000 0.841 272 E CB 0.056 29.641 29.700 -0.192 0.000 0.757 272 E HN 0.081 nan 8.360 nan 0.000 0.508 273 R N -1.017 119.272 120.500 -0.352 0.000 2.300 273 R HA 0.076 4.417 4.340 0.000 0.000 0.199 273 R C 0.974 177.138 176.300 -0.227 0.000 0.920 273 R CA 0.747 56.626 56.100 -0.368 0.000 1.046 273 R CB 0.529 30.491 30.300 -0.564 0.000 0.984 273 R HN 0.206 nan 8.270 nan 0.000 0.493 274 G N 0.552 109.249 108.800 -0.173 0.000 2.143 274 G HA2 -0.279 3.681 3.960 0.000 0.000 0.248 274 G HA3 -0.279 3.681 3.960 0.000 0.000 0.248 274 G C 0.052 174.889 174.900 -0.104 0.000 0.991 274 G CA 0.190 45.220 45.100 -0.116 0.000 0.689 274 G HN 0.264 nan 8.290 nan 0.000 0.522 275 I N 0.982 121.476 120.570 -0.126 0.000 2.416 275 I HA 0.229 4.400 4.170 0.000 0.000 0.288 275 I C 0.863 176.934 176.117 -0.076 0.000 1.051 275 I CA -0.303 60.937 61.300 -0.099 0.000 1.375 275 I CB 1.143 39.080 38.000 -0.105 0.000 1.407 275 I HN 0.251 nan 8.210 nan 0.000 0.516 276 E N 7.593 127.753 120.200 -0.066 0.000 2.289 276 E HA 0.199 4.550 4.350 0.000 0.000 0.278 276 E C -0.474 176.083 176.600 -0.071 0.000 1.032 276 E CA -0.572 55.794 56.400 -0.056 0.000 0.854 276 E CB 0.837 30.511 29.700 -0.043 0.000 1.046 276 E HN 0.436 nan 8.360 nan 0.000 0.409 277 R N 5.585 126.048 120.500 -0.062 0.000 2.439 277 R HA 0.411 4.752 4.340 0.000 0.000 0.310 277 R C -1.089 175.174 176.300 -0.063 0.000 0.955 277 R CA -0.542 55.506 56.100 -0.086 0.000 0.853 277 R CB 0.785 31.026 30.300 -0.098 0.000 1.171 277 R HN 0.577 nan 8.270 nan 0.000 0.449 278 I N 3.452 123.981 120.570 -0.069 0.000 2.465 278 I HA 0.273 4.443 4.170 0.000 0.000 0.291 278 I C -0.648 175.438 176.117 -0.051 0.000 1.014 278 I CA -1.104 60.180 61.300 -0.027 0.000 1.093 278 I CB 2.306 40.335 38.000 0.048 0.000 1.267 278 I HN 0.596 nan 8.210 nan 0.000 0.431 279 N N 4.342 123.026 118.700 -0.027 0.000 2.419 279 N HA 0.403 5.144 4.740 0.000 0.000 0.264 279 N C -0.158 175.347 175.510 -0.009 0.000 1.031 279 N CA -0.310 52.726 53.050 -0.022 0.000 0.951 279 N CB 1.503 39.984 38.487 -0.009 0.000 1.101 279 N HN 0.664 nan 8.380 nan 0.000 0.488 280 A N 1.993 124.805 122.820 -0.013 0.000 3.004 280 A HA 0.602 4.922 4.320 0.000 0.000 0.286 280 A C -0.255 177.349 177.584 0.034 0.000 1.632 280 A CA -0.341 51.706 52.037 0.017 0.000 1.339 280 A CB -0.585 18.433 19.000 0.030 0.000 1.136 280 A HN 0.641 nan 8.150 nan 0.000 0.577 281 A N 0.737 123.575 122.820 0.030 0.000 2.488 281 A HA 0.859 5.179 4.320 0.000 0.000 0.298 281 A C -0.408 177.201 177.584 0.042 0.000 1.044 281 A CA -0.133 51.920 52.037 0.027 0.000 0.693 281 A CB 1.533 20.539 19.000 0.010 0.000 1.272 281 A HN 1.371 nan 8.150 nan 0.000 0.402 282 S N 0.375 116.104 115.700 0.048 0.000 2.558 282 S HA 0.426 4.896 4.470 0.000 0.000 0.277 282 S C -0.452 174.180 174.600 0.053 0.000 1.143 282 S CA -0.503 57.739 58.200 0.069 0.000 0.865 282 S CB 1.132 64.403 63.200 0.118 0.000 1.102 282 S HN 0.589 nan 8.310 nan 0.000 0.454 283 K N 1.492 121.920 120.400 0.047 0.000 2.367 283 K HA 0.205 4.525 4.320 0.000 0.000 0.194 283 K C -0.137 176.463 176.600 -0.001 0.000 1.027 283 K CA 0.222 56.528 56.287 0.032 0.000 1.075 283 K CB 0.263 32.785 32.500 0.035 0.000 0.845 283 K HN 0.564 nan 8.250 nan 0.000 0.529 284 D N -0.735 119.651 120.400 -0.023 0.000 2.469 284 D HA 0.062 4.702 4.640 0.000 0.000 0.240 284 D C -0.138 175.887 176.300 -0.458 0.000 1.087 284 D CA 0.407 54.278 54.000 -0.216 0.000 0.876 284 D CB 0.579 41.249 40.800 -0.216 0.000 1.160 284 D HN 0.031 nan 8.370 nan 0.000 0.497 285 Y N 0.975 121.299 120.300 0.040 0.000 2.477 285 Y HA 0.207 4.757 4.550 0.000 0.000 0.347 285 Y C 0.871 176.785 175.900 0.025 0.000 0.981 285 Y CA -0.944 57.180 58.100 0.041 0.000 1.033 285 Y CB 1.903 40.389 38.460 0.043 0.000 1.245 285 Y HN -0.344 nan 8.280 nan 0.000 0.455 286 D N 1.599 122.098 120.400 0.165 0.000 2.219 286 D HA 0.070 4.710 4.640 0.000 0.000 0.205 286 D C 0.178 176.520 176.300 0.069 0.000 0.970 286 D CA 1.106 55.155 54.000 0.081 0.000 0.851 286 D CB 0.335 41.163 40.800 0.046 0.000 0.943 286 D HN 0.500 nan 8.370 nan 0.000 0.488 287 A N -0.642 122.225 122.820 0.079 0.000 2.574 287 A HA 0.479 4.799 4.320 0.000 0.000 0.297 287 A C -0.627 176.966 177.584 0.015 0.000 1.062 287 A CA -0.602 51.468 52.037 0.054 0.000 0.686 287 A CB 1.493 20.519 19.000 0.044 0.000 1.285 287 A HN -0.127 nan 8.150 nan 0.000 0.403 288 T N 1.923 116.502 114.554 0.043 0.000 2.723 288 T HA 0.485 4.835 4.350 0.000 0.000 0.297 288 T C -0.278 174.337 174.700 -0.141 0.000 0.925 288 T CA 0.053 62.112 62.100 -0.069 0.000 1.030 288 T CB 0.067 68.935 68.868 -0.000 0.000 0.905 288 T HN 0.554 nan 8.240 nan 0.000 0.502 289 V N 5.120 124.806 119.914 -0.381 0.000 2.448 289 V HA 0.557 4.677 4.120 0.000 0.000 0.295 289 V C -0.646 175.134 176.094 -0.524 0.000 1.025 289 V CA -0.967 61.097 62.300 -0.393 0.000 0.859 289 V CB 1.066 32.662 31.823 -0.378 0.000 0.988 289 V HN 0.748 nan 8.190 nan 0.000 0.431 290 F N 1.812 121.792 119.950 0.051 0.000 2.467 290 F HA 0.435 4.962 4.527 0.000 0.000 0.336 290 F C 0.305 176.188 175.800 0.138 0.000 1.123 290 F CA -0.683 57.406 58.000 0.147 0.000 0.964 290 F CB 1.504 40.658 39.000 0.257 0.000 1.136 290 F HN 0.408 nan 8.300 nan 0.000 0.447 291 D N 3.903 124.470 120.400 0.278 0.000 2.339 291 D HA 0.223 4.864 4.640 0.000 0.000 0.256 291 D C -0.235 176.183 176.300 0.197 0.000 1.214 291 D CA 0.040 54.152 54.000 0.187 0.000 0.877 291 D CB 0.654 41.523 40.800 0.116 0.000 1.111 291 D HN 0.366 nan 8.370 nan 0.000 0.478 292 I N 5.403 126.051 120.570 0.129 0.000 2.256 292 I HA 0.205 4.375 4.170 0.000 0.000 0.294 292 I C 0.936 176.980 176.117 -0.122 0.000 1.127 292 I CA -0.370 60.903 61.300 -0.045 0.000 1.247 292 I CB 0.126 38.146 38.000 0.035 0.000 1.460 292 I HN 0.019 nan 8.210 nan 0.000 0.511 293 R N 4.664 125.062 120.500 -0.170 0.000 2.643 293 R HA 0.411 4.752 4.340 0.000 0.000 0.272 293 R C 0.818 177.016 176.300 -0.169 0.000 0.995 293 R CA -0.958 55.069 56.100 -0.120 0.000 1.032 293 R CB 1.563 31.824 30.300 -0.064 0.000 1.126 293 R HN 0.405 nan 8.270 nan 0.000 0.505 294 K N 0.959 121.293 120.400 -0.110 0.000 2.113 294 K HA -0.182 4.138 4.320 0.000 0.000 0.208 294 K C 0.805 177.346 176.600 -0.098 0.000 1.047 294 K CA 2.042 58.270 56.287 -0.100 0.000 0.928 294 K CB -0.052 32.411 32.500 -0.061 0.000 0.716 294 K HN 0.619 nan 8.250 nan 0.000 0.446 295 D N -0.698 119.654 120.400 -0.080 0.000 2.325 295 D HA 0.140 4.780 4.640 0.000 0.000 0.225 295 D C 0.625 176.888 176.300 -0.062 0.000 1.096 295 D CA 0.223 54.188 54.000 -0.057 0.000 0.844 295 D CB 0.409 41.190 40.800 -0.032 0.000 0.925 295 D HN 0.235 nan 8.370 nan 0.000 0.513 296 G N -0.883 107.840 108.800 -0.128 0.000 2.355 296 G HA2 0.094 4.055 3.960 0.000 0.000 0.619 296 G HA3 0.094 4.055 3.960 0.000 0.000 0.619 296 G C -1.345 173.451 174.900 -0.173 0.000 1.337 296 G CA -1.246 43.771 45.100 -0.138 0.000 0.993 296 G HN 0.047 nan 8.290 nan 0.000 0.599 297 F N 0.050 120.022 119.950 0.037 0.000 2.438 297 F HA 0.516 5.043 4.527 0.000 0.000 0.356 297 F C 0.958 176.860 175.800 0.170 0.000 1.099 297 F CA -0.387 57.667 58.000 0.090 0.000 1.185 297 F CB 1.766 40.752 39.000 -0.024 0.000 1.115 297 F HN 0.254 nan 8.300 nan 0.000 0.526 298 V N 3.576 123.714 119.914 0.373 0.000 2.384 298 V HA 0.194 4.314 4.120 0.000 0.000 0.287 298 V C 0.018 176.292 176.094 0.300 0.000 1.020 298 V CA -1.161 61.303 62.300 0.273 0.000 0.850 298 V CB 1.393 33.300 31.823 0.140 0.000 0.987 298 V HN 0.625 nan 8.190 nan 0.000 0.436 299 N N 4.867 123.704 118.700 0.229 0.000 2.400 299 N HA 0.118 4.858 4.740 0.000 0.000 0.267 299 N C 0.416 175.876 175.510 -0.084 0.000 1.208 299 N CA -0.068 52.948 53.050 -0.057 0.000 0.951 299 N CB 0.583 39.040 38.487 -0.049 0.000 1.227 299 N HN 0.798 nan 8.380 nan 0.000 0.488 300 I N 0.430 120.935 120.570 -0.108 0.000 3.889 300 I HA 0.216 4.386 4.170 0.000 0.000 0.332 300 I C 1.077 177.178 176.117 -0.027 0.000 1.493 300 I CA -0.476 60.798 61.300 -0.044 0.000 1.158 300 I CB 0.155 38.166 38.000 0.019 0.000 1.117 300 I HN 0.077 nan 8.210 nan 0.000 0.411 301 S N 1.835 117.444 115.700 -0.152 0.000 2.365 301 S HA -0.206 4.264 4.470 0.000 0.000 0.225 301 S C 2.033 176.472 174.600 -0.269 0.000 1.039 301 S CA 2.466 60.560 58.200 -0.177 0.000 1.033 301 S CB -0.590 62.441 63.200 -0.281 0.000 0.887 301 S HN 0.800 nan 8.310 nan 0.000 0.447 302 T N 0.320 114.629 114.554 -0.408 0.000 3.148 302 T HA 0.079 4.429 4.350 0.000 0.000 0.253 302 T C 1.563 176.154 174.700 -0.182 0.000 1.134 302 T CA 0.817 62.569 62.100 -0.581 0.000 1.051 302 T CB -0.329 68.296 68.868 -0.405 0.000 0.959 302 T HN 0.418 nan 8.240 nan 0.000 0.525 303 S N -0.473 115.160 115.700 -0.111 0.000 2.607 303 S HA 0.140 4.611 4.470 0.000 0.000 0.224 303 S C 0.036 174.476 174.600 -0.267 0.000 0.969 303 S CA -0.572 57.523 58.200 -0.174 0.000 0.927 303 S CB -0.701 62.352 63.200 -0.244 0.000 0.772 303 S HN 0.595 nan 8.310 nan 0.000 0.533 304 Y N 1.376 121.703 120.300 0.045 0.000 2.488 304 Y HA 0.546 5.096 4.550 0.000 0.000 0.325 304 Y C 0.563 176.607 175.900 0.239 0.000 1.204 304 Y CA -1.374 56.807 58.100 0.136 0.000 1.229 304 Y CB 0.748 39.302 38.460 0.156 0.000 1.274 304 Y HN -0.098 nan 8.280 nan 0.000 0.493 305 K N 3.781 124.382 120.400 0.336 0.000 2.451 305 K HA 0.089 4.409 4.320 0.000 0.000 0.280 305 K C -2.338 174.392 176.600 0.216 0.000 1.020 305 K CA -1.315 55.112 56.287 0.232 0.000 1.008 305 K CB -0.075 32.515 32.500 0.149 0.000 0.917 305 K HN 0.321 nan 8.250 nan 0.000 0.478 306 P HA -0.019 nan 4.420 nan 0.000 0.271 306 P C -0.110 177.104 177.300 -0.143 0.000 1.233 306 P CA -0.038 62.857 63.100 -0.340 0.000 0.789 306 P CB 0.456 31.920 31.700 -0.393 0.000 0.951 307 I N 1.804 122.269 120.570 -0.175 0.000 2.683 307 I HA 0.016 4.186 4.170 0.000 0.000 0.286 307 I C -1.604 174.502 176.117 -0.017 0.000 1.175 307 I CA -1.388 59.882 61.300 -0.050 0.000 1.429 307 I CB -0.506 37.474 38.000 -0.033 0.000 1.371 307 I HN 0.225 nan 8.210 nan 0.000 0.569 308 P HA 0.041 nan 4.420 nan 0.000 0.269 308 P C -0.402 176.953 177.300 0.091 0.000 1.215 308 P CA -0.379 62.749 63.100 0.048 0.000 0.780 308 P CB 0.438 32.175 31.700 0.062 0.000 0.898 309 S N 1.573 117.309 115.700 0.061 0.000 2.584 309 S HA 0.520 4.991 4.470 0.000 0.000 0.270 309 S C -0.287 174.404 174.600 0.151 0.000 1.346 309 S CA -0.310 57.922 58.200 0.053 0.000 1.018 309 S CB -0.284 62.895 63.200 -0.035 0.000 0.899 309 S HN 0.430 nan 8.310 nan 0.000 0.542 310 F N -1.366 118.568 119.950 -0.027 0.000 2.613 310 F HA 0.551 5.079 4.527 0.000 0.000 0.310 310 F C -0.621 175.156 175.800 -0.038 0.000 1.085 310 F CA -1.295 56.691 58.000 -0.024 0.000 0.945 310 F CB 1.692 40.686 39.000 -0.009 0.000 1.298 310 F HN 0.655 nan 8.300 nan 0.000 0.455 311 Q N 2.850 122.663 119.800 0.023 0.000 2.337 311 Q HA 0.610 4.950 4.340 0.000 0.000 0.255 311 Q C -0.227 175.827 176.000 0.090 0.000 0.997 311 Q CA -0.586 55.191 55.803 -0.043 0.000 0.925 311 Q CB 1.262 30.017 28.738 0.028 0.000 1.212 311 Q HN 1.024 nan 8.270 nan 0.000 0.436 312 A N 3.364 126.080 122.820 -0.174 0.000 2.366 312 A HA 0.676 4.996 4.320 0.000 0.000 0.250 312 A C 0.696 178.086 177.584 -0.324 0.000 1.099 312 A CA 0.686 52.637 52.037 -0.143 0.000 0.794 312 A CB -0.093 18.774 19.000 -0.222 0.000 1.056 312 A HN 1.181 nan 8.150 nan 0.000 0.499 313 G N -1.313 107.083 108.800 -0.672 0.000 2.500 313 G HA2 -0.079 3.881 3.960 0.000 0.000 0.209 313 G HA3 -0.079 3.881 3.960 0.000 0.000 0.209 313 G C -0.560 173.782 174.900 -0.930 0.000 1.283 313 G CA -0.255 44.442 45.100 -0.672 0.000 0.960 313 G HN 1.100 nan 8.290 nan 0.000 0.528 314 W N 0.803 121.897 121.300 -0.344 0.000 2.218 314 W HA 0.673 5.333 4.660 0.001 0.000 0.326 314 W C 0.817 177.133 176.519 -0.337 0.000 1.276 314 W CA 0.266 57.488 57.345 -0.205 0.000 1.210 314 W CB 0.674 30.079 29.460 -0.092 0.000 1.143 314 W HN 0.652 nan 8.180 nan 0.000 0.563 315 H N 0.916 120.082 119.070 0.161 0.000 2.717 315 H HA 0.300 4.856 4.556 0.000 0.000 0.366 315 H C -0.800 174.462 175.328 -0.110 0.000 1.132 315 H CA -1.307 54.625 56.048 -0.193 0.000 1.180 315 H CB 2.026 31.201 29.762 -0.980 0.000 1.678 315 H HN 0.192 nan 8.280 nan 0.000 0.537 316 K N 2.362 122.654 120.400 -0.181 0.000 2.240 316 K HA 0.269 4.590 4.320 0.000 0.000 0.271 316 K C -0.047 176.482 176.600 -0.119 0.000 1.018 316 K CA -0.558 55.397 56.287 -0.553 0.000 0.874 316 K CB 0.915 32.856 32.500 -0.932 0.000 1.098 316 K HN 0.745 nan 8.250 nan 0.000 0.458 317 S N 2.759 118.458 115.700 -0.002 0.000 2.608 317 S HA 0.121 4.591 4.470 0.000 0.000 0.261 317 S C 1.300 175.822 174.600 -0.131 0.000 1.314 317 S CA -0.017 58.204 58.200 0.035 0.000 0.992 317 S CB 1.350 64.589 63.200 0.066 0.000 0.935 317 S HN 0.663 nan 8.310 nan 0.000 0.564 318 A N 0.181 122.858 122.820 -0.238 0.000 2.125 318 A HA 0.050 4.371 4.320 0.000 0.000 0.219 318 A C 1.192 178.434 177.584 -0.569 0.000 1.156 318 A CA 0.901 52.662 52.037 -0.459 0.000 0.671 318 A CB -0.954 17.651 19.000 -0.658 0.000 0.794 318 A HN 0.884 nan 8.150 nan 0.000 0.459 319 Y N -1.477 118.768 120.300 -0.092 0.000 2.507 319 Y HA 0.398 4.948 4.550 0.000 0.000 0.254 319 Y C 1.675 177.519 175.900 -0.093 0.000 1.171 319 Y CA 0.221 58.272 58.100 -0.083 0.000 1.238 319 Y CB 0.328 38.743 38.460 -0.076 0.000 1.148 319 Y HN 0.380 nan 8.280 nan 0.000 0.525 320 G N 0.162 108.927 108.800 -0.057 0.000 2.157 320 G HA2 -0.259 3.701 3.960 0.000 0.000 0.239 320 G HA3 -0.259 3.701 3.960 0.000 0.000 0.239 320 G C -0.066 174.727 174.900 -0.179 0.000 0.982 320 G CA -0.246 44.775 45.100 -0.131 0.000 0.650 320 G HN 0.303 nan 8.290 nan 0.000 0.527 321 N N -0.666 117.967 118.700 -0.111 0.000 2.476 321 N HA 0.652 5.392 4.740 0.000 0.000 0.276 321 N C -0.596 174.868 175.510 -0.077 0.000 1.204 321 N CA -0.161 52.867 53.050 -0.036 0.000 0.974 321 N CB 0.771 39.304 38.487 0.075 0.000 1.204 321 N HN 0.272 nan 8.380 nan 0.000 0.543 322 W N 0.985 122.412 121.300 0.211 0.000 2.606 322 W HA 0.494 5.154 4.660 0.000 0.000 0.332 322 W C 0.018 176.851 176.519 0.523 0.000 1.052 322 W CA -0.703 56.838 57.345 0.328 0.000 1.223 322 W CB 1.036 30.634 29.460 0.231 0.000 1.383 322 W HN 0.395 nan 8.180 nan 0.000 0.524 323 W N 2.723 124.356 121.300 0.556 0.000 3.017 323 W HA 0.716 5.376 4.660 0.000 0.000 0.341 323 W C -2.284 174.443 176.519 0.347 0.000 1.180 323 W CA -1.997 55.591 57.345 0.406 0.000 1.097 323 W CB 0.631 30.143 29.460 0.087 0.000 1.468 323 W HN 0.476 nan 8.180 nan 0.000 0.584 324 Y N 0.942 121.177 120.300 -0.108 0.000 2.479 324 Y HA 0.375 4.925 4.550 0.000 0.000 0.338 324 Y C -1.193 174.390 175.900 -0.527 0.000 1.055 324 Y CA -0.712 57.008 58.100 -0.633 0.000 1.023 324 Y CB 2.119 39.976 38.460 -1.006 0.000 1.287 324 Y HN 0.520 nan 8.280 nan 0.000 0.447 325 Q N 4.778 123.851 119.800 -1.211 0.000 2.339 325 Q HA 0.697 5.038 4.340 0.000 0.000 0.268 325 Q C -0.708 174.612 176.000 -1.132 0.000 1.027 325 Q CA -1.044 54.232 55.803 -0.878 0.000 0.759 325 Q CB 1.918 30.404 28.738 -0.420 0.000 1.244 325 Q HN 0.818 nan 8.270 nan 0.000 0.464 326 A N 3.967 126.183 122.820 -1.007 0.000 2.511 326 A HA 0.173 4.493 4.320 0.000 0.000 0.242 326 A C -1.572 175.894 177.584 -0.197 0.000 1.069 326 A CA -0.924 50.765 52.037 -0.579 0.000 0.763 326 A CB -0.026 18.694 19.000 -0.467 0.000 1.001 326 A HN 0.525 nan 8.150 nan 0.000 0.498 327 P HA -0.158 nan 4.420 nan 0.000 0.219 327 P C 0.526 177.889 177.300 0.104 0.000 1.146 327 P CA 1.674 64.783 63.100 0.015 0.000 0.808 327 P CB 0.024 31.699 31.700 -0.041 0.000 0.779 328 D N -1.277 119.181 120.400 0.096 0.000 2.340 328 D HA -0.020 4.621 4.640 0.000 0.000 0.220 328 D C 0.684 177.092 176.300 0.179 0.000 1.039 328 D CA 0.058 54.136 54.000 0.129 0.000 0.866 328 D CB -0.638 40.229 40.800 0.111 0.000 0.913 328 D HN 0.166 nan 8.370 nan 0.000 0.523 329 S N -0.179 115.613 115.700 0.152 0.000 2.652 329 S HA 0.346 4.816 4.470 0.000 0.000 0.267 329 S C 0.928 175.561 174.600 0.055 0.000 1.201 329 S CA -0.017 58.226 58.200 0.071 0.000 0.996 329 S CB 0.884 63.936 63.200 -0.247 0.000 1.054 329 S HN 0.208 nan 8.310 nan 0.000 0.561 330 T N -3.809 110.699 114.554 -0.078 0.000 3.269 330 T HA 0.615 4.965 4.350 0.000 0.000 0.269 330 T C 1.067 175.560 174.700 -0.345 0.000 0.993 330 T CA 0.079 62.162 62.100 -0.028 0.000 0.909 330 T CB -0.331 68.556 68.868 0.032 0.000 1.115 330 T HN 1.757 nan 8.240 nan 0.000 0.543 331 G N 1.033 109.197 108.800 -1.060 0.000 2.316 331 G HA2 -0.186 3.775 3.960 0.000 0.000 0.203 331 G HA3 -0.186 3.775 3.960 0.000 0.000 0.203 331 G C -0.201 174.425 174.900 -0.457 0.000 0.999 331 G CA -0.576 43.898 45.100 -1.043 0.000 0.649 331 G HN 0.558 nan 8.290 nan 0.000 0.489 332 E N 1.034 121.065 120.200 -0.282 0.000 2.452 332 E HA 0.458 4.808 4.350 0.000 0.000 0.261 332 E C 0.426 176.961 176.600 -0.108 0.000 0.987 332 E CA -0.006 56.347 56.400 -0.079 0.000 0.926 332 E CB 0.069 29.746 29.700 -0.039 0.000 0.934 332 E HN 0.663 nan 8.360 nan 0.000 0.452 333 Y N 0.606 120.967 120.300 0.101 0.000 2.354 333 Y HA 0.642 5.193 4.550 0.000 0.000 0.322 333 Y C 0.230 176.096 175.900 -0.056 0.000 1.253 333 Y CA -1.763 56.303 58.100 -0.057 0.000 1.272 333 Y CB 0.645 39.132 38.460 0.045 0.000 1.255 333 Y HN 0.425 nan 8.280 nan 0.000 0.500 334 A N 2.192 124.924 122.820 -0.147 0.000 2.440 334 A HA 0.566 4.887 4.320 0.000 0.000 0.251 334 A C -0.183 177.253 177.584 -0.247 0.000 1.089 334 A CA 0.046 51.886 52.037 -0.329 0.000 0.779 334 A CB -0.463 17.989 19.000 -0.913 0.000 1.022 334 A HN 1.346 nan 8.150 nan 0.000 0.492 335 V N 0.124 120.039 119.914 0.001 0.000 3.078 335 V HA 0.953 5.074 4.120 0.000 0.000 0.311 335 V C 0.591 176.734 176.094 0.083 0.000 1.138 335 V CA -0.017 62.375 62.300 0.153 0.000 1.007 335 V CB 0.762 32.826 31.823 0.401 0.000 1.045 335 V HN 2.739 nan 8.190 nan 0.000 0.432 336 G N 1.309 110.083 108.800 -0.044 0.000 2.575 336 G HA2 -0.288 3.672 3.960 0.000 0.000 0.267 336 G HA3 -0.288 3.672 3.960 0.000 0.000 0.267 336 G C -0.552 174.116 174.900 -0.387 0.000 1.264 336 G CA 0.440 45.284 45.100 -0.427 0.000 0.935 336 G HN 1.438 nan 8.290 nan 0.000 0.568 337 W N 1.824 123.021 121.300 -0.173 0.000 2.266 337 W HA 0.572 5.233 4.660 0.000 0.000 0.317 337 W C 0.605 177.294 176.519 0.283 0.000 1.310 337 W CA -0.189 57.187 57.345 0.052 0.000 1.207 337 W CB 0.644 30.006 29.460 -0.164 0.000 1.199 337 W HN 0.462 nan 8.180 nan 0.000 0.544 338 N N 2.836 121.940 118.700 0.673 0.000 2.397 338 N HA 0.047 4.788 4.740 0.000 0.000 0.291 338 N C -1.548 173.992 175.510 0.051 0.000 1.065 338 N CA -0.849 52.418 53.050 0.361 0.000 0.884 338 N CB 2.191 40.825 38.487 0.246 0.000 1.551 338 N HN 0.516 nan 8.380 nan 0.000 0.487 339 E N 3.173 123.020 120.200 -0.587 0.000 2.152 339 E HA 0.320 4.671 4.350 0.000 0.000 0.285 339 E C -0.852 175.515 176.600 -0.389 0.000 1.043 339 E CA -0.187 55.612 56.400 -1.002 0.000 0.839 339 E CB 0.536 29.279 29.700 -1.595 0.000 1.069 339 E HN 0.448 nan 8.360 nan 0.000 0.399 340 I N 4.584 125.050 120.570 -0.173 0.000 2.439 340 I HA 0.124 4.294 4.170 0.000 0.000 0.283 340 I C -0.145 175.977 176.117 0.008 0.000 1.023 340 I CA -0.524 60.712 61.300 -0.108 0.000 1.100 340 I CB 1.574 39.400 38.000 -0.289 0.000 1.238 340 I HN 0.678 nan 8.210 nan 0.000 0.445 341 E N 4.838 125.015 120.200 -0.039 0.000 2.199 341 E HA -0.287 4.064 4.350 0.000 0.000 0.208 341 E C 1.097 177.682 176.600 -0.025 0.000 1.310 341 E CA 0.728 57.122 56.400 -0.011 0.000 0.709 341 E CB -0.955 28.767 29.700 0.036 0.000 1.127 341 E HN 1.224 nan 8.360 nan 0.000 0.354 342 G N -0.407 108.336 108.800 -0.095 0.000 2.176 342 G HA2 -0.289 3.672 3.960 0.000 0.000 0.253 342 G HA3 -0.289 3.672 3.960 0.000 0.000 0.253 342 G C 0.033 174.854 174.900 -0.131 0.000 0.979 342 G CA 0.615 45.653 45.100 -0.103 0.000 0.641 342 G HN 0.307 nan 8.290 nan 0.000 0.530 343 E N -1.121 118.984 120.200 -0.159 0.000 2.263 343 E HA 0.598 4.949 4.350 0.000 0.000 0.264 343 E C -0.908 175.458 176.600 -0.389 0.000 0.923 343 E CA -0.892 55.354 56.400 -0.257 0.000 0.802 343 E CB 1.161 30.642 29.700 -0.364 0.000 1.228 343 E HN 0.267 nan 8.360 nan 0.000 0.417 344 W N 1.128 122.243 121.300 -0.309 0.000 2.391 344 W HA 0.360 5.020 4.660 0.000 0.000 0.311 344 W C -0.590 175.794 176.519 -0.226 0.000 1.087 344 W CA -0.362 56.911 57.345 -0.120 0.000 1.209 344 W CB 0.800 30.224 29.460 -0.060 0.000 1.273 344 W HN 0.367 nan 8.180 nan 0.000 0.482 345 Y N 2.344 122.887 120.300 0.405 0.000 2.446 345 Y HA 0.341 4.891 4.550 0.000 0.000 0.345 345 Y C -0.871 175.011 175.900 -0.030 0.000 0.984 345 Y CA -1.458 56.700 58.100 0.096 0.000 1.058 345 Y CB 1.634 40.063 38.460 -0.053 0.000 1.220 345 Y HN 0.296 nan 8.280 nan 0.000 0.455 346 Y N 3.383 123.415 120.300 -0.447 0.000 2.335 346 Y HA 0.601 5.151 4.550 0.000 0.000 0.338 346 Y C -1.726 173.852 175.900 -0.537 0.000 0.977 346 Y CA -1.412 56.214 58.100 -0.790 0.000 1.114 346 Y CB 0.540 38.081 38.460 -1.533 0.000 1.182 346 Y HN 0.465 nan 8.280 nan 0.000 0.463 347 F N 5.065 124.552 119.950 -0.772 0.000 2.469 347 F HA 0.328 4.855 4.527 0.000 0.000 0.332 347 F C 0.244 175.649 175.800 -0.659 0.000 1.103 347 F CA -1.071 56.670 58.000 -0.432 0.000 0.979 347 F CB 0.947 39.845 39.000 -0.170 0.000 1.137 347 F HN 0.628 nan 8.300 nan 0.000 0.463 348 N N 1.228 119.873 118.700 -0.091 0.000 2.263 348 N HA 0.021 4.761 4.740 0.000 0.000 0.239 348 N C 0.408 175.918 175.510 -0.000 0.000 1.317 348 N CA -0.223 52.808 53.050 -0.031 0.000 0.909 348 N CB 0.339 38.857 38.487 0.053 0.000 1.171 348 N HN 0.580 nan 8.380 nan 0.000 0.492 349 Q N -1.825 117.924 119.800 -0.085 0.000 2.364 349 Q HA -0.034 4.306 4.340 0.000 0.000 0.207 349 Q C 1.124 177.152 176.000 0.046 0.000 0.970 349 Q CA 1.691 57.431 55.803 -0.105 0.000 0.888 349 Q CB -0.306 28.240 28.738 -0.320 0.000 0.951 349 Q HN 0.913 nan 8.270 nan 0.000 0.469 350 T N -4.823 109.736 114.554 0.009 0.000 3.086 350 T HA 0.373 4.723 4.350 0.000 0.000 0.250 350 T C 1.306 175.943 174.700 -0.106 0.000 1.074 350 T CA 0.290 62.365 62.100 -0.042 0.000 0.988 350 T CB 0.555 69.359 68.868 -0.106 0.000 0.988 350 T HN 0.325 nan 8.240 nan 0.000 0.530 351 G N 1.336 110.168 108.800 0.054 0.000 2.159 351 G HA2 -0.174 3.786 3.960 0.000 0.000 0.227 351 G HA3 -0.174 3.786 3.960 0.000 0.000 0.227 351 G C -0.093 174.943 174.900 0.227 0.000 0.986 351 G CA -0.162 44.999 45.100 0.101 0.000 0.651 351 G HN 0.639 nan 8.290 nan 0.000 0.523 352 I N 1.151 121.821 120.570 0.166 0.000 2.395 352 I HA 0.425 4.595 4.170 0.000 0.000 0.289 352 I C 0.830 177.084 176.117 0.227 0.000 1.023 352 I CA -0.962 60.469 61.300 0.218 0.000 1.350 352 I CB 1.273 39.323 38.000 0.084 0.000 1.409 352 I HN 0.143 nan 8.210 nan 0.000 0.507 353 L N 7.978 129.341 121.223 0.234 0.000 2.455 353 L HA 0.199 4.540 4.340 0.000 0.000 0.272 353 L C -0.438 176.406 176.870 -0.043 0.000 1.174 353 L CA 0.536 55.308 54.840 -0.114 0.000 0.869 353 L CB 0.116 42.158 42.059 -0.028 0.000 1.130 353 L HN 0.408 nan 8.230 nan 0.000 0.474 354 L N 6.114 127.272 121.223 -0.109 0.000 2.305 354 L HA 0.412 4.752 4.340 0.000 0.000 0.281 354 L C -0.100 176.708 176.870 -0.104 0.000 1.085 354 L CA -0.343 54.464 54.840 -0.055 0.000 0.813 354 L CB 0.945 42.994 42.059 -0.017 0.000 1.157 354 L HN 0.699 nan 8.230 nan 0.000 0.436 355 Q N 1.925 121.673 119.800 -0.088 0.000 2.423 355 Q HA 0.318 4.658 4.340 0.000 0.000 0.278 355 Q C -0.654 175.247 176.000 -0.165 0.000 1.097 355 Q CA -0.966 54.759 55.803 -0.130 0.000 0.809 355 Q CB 2.176 30.879 28.738 -0.059 0.000 1.391 355 Q HN 0.581 nan 8.270 nan 0.000 0.428 356 N N 1.676 120.217 118.700 -0.265 0.000 2.714 356 N HA -0.241 4.499 4.740 0.000 0.000 0.253 356 N C -1.471 173.902 175.510 -0.229 0.000 1.024 356 N CA 1.057 53.965 53.050 -0.236 0.000 0.726 356 N CB -0.934 37.518 38.487 -0.058 0.000 0.908 356 N HN 0.593 nan 8.380 nan 0.000 0.542 357 Q N -1.812 117.669 119.800 -0.533 0.000 2.527 357 Q HA 0.339 4.679 4.340 0.000 0.000 0.280 357 Q C -1.426 174.419 176.000 -0.259 0.000 0.977 357 Q CA -1.010 54.677 55.803 -0.194 0.000 0.837 357 Q CB 0.777 29.507 28.738 -0.014 0.000 1.454 357 Q HN 0.235 nan 8.270 nan 0.000 0.387 358 W N 1.467 122.901 121.300 0.224 0.000 2.170 358 W HA 0.451 5.111 4.660 0.000 0.000 0.336 358 W C 0.155 176.898 176.519 0.374 0.000 1.283 358 W CA 0.481 58.058 57.345 0.387 0.000 1.224 358 W CB 0.832 30.488 29.460 0.326 0.000 1.132 358 W HN 0.613 nan 8.180 nan 0.000 0.571 359 K N 3.011 123.858 120.400 0.746 0.000 2.565 359 K HA 0.248 4.569 4.320 0.000 0.000 0.249 359 K C -1.187 175.614 176.600 0.334 0.000 0.958 359 K CA -0.707 55.812 56.287 0.385 0.000 0.806 359 K CB 1.174 33.701 32.500 0.044 0.000 1.194 359 K HN 0.289 nan 8.250 nan 0.000 0.434 360 K N 4.138 124.422 120.400 -0.193 0.000 2.201 360 K HA 0.296 4.616 4.320 0.000 0.000 0.278 360 K C -1.428 175.149 176.600 -0.040 0.000 1.027 360 K CA -0.577 55.367 56.287 -0.573 0.000 0.909 360 K CB 0.727 32.479 32.500 -1.246 0.000 1.062 360 K HN 0.712 nan 8.250 nan 0.000 0.465 361 W N 5.635 126.896 121.300 -0.065 0.000 3.405 361 W HA 0.126 4.786 4.660 0.001 0.000 0.329 361 W C -0.689 175.851 176.519 0.036 0.000 1.142 361 W CA -0.523 56.797 57.345 -0.042 0.000 1.235 361 W CB 0.592 30.026 29.460 -0.044 0.000 1.341 361 W HN 0.917 nan 8.180 nan 0.000 0.481 362 N N 4.897 123.189 118.700 -0.680 0.000 2.707 362 N HA -0.354 4.386 4.740 0.000 0.000 0.253 362 N C 0.371 175.828 175.510 -0.089 0.000 0.998 362 N CA 1.506 54.336 53.050 -0.367 0.000 0.751 362 N CB -0.684 37.578 38.487 -0.375 0.000 0.920 362 N HN 0.700 nan 8.380 nan 0.000 0.539 363 N N -0.601 117.993 118.700 -0.176 0.000 2.850 363 N HA -0.188 4.553 4.740 0.000 0.000 0.249 363 N C -1.594 173.600 175.510 -0.527 0.000 1.060 363 N CA 1.780 54.650 53.050 -0.300 0.000 0.825 363 N CB -0.883 37.436 38.487 -0.281 0.000 1.132 363 N HN 0.607 nan 8.380 nan 0.000 0.564 364 H N -1.970 117.066 119.070 -0.057 0.000 2.865 364 H HA 0.355 4.911 4.556 0.000 0.000 0.372 364 H C -0.526 174.700 175.328 -0.169 0.000 1.173 364 H CA -0.441 55.543 56.048 -0.105 0.000 1.147 364 H CB 0.531 30.201 29.762 -0.152 0.000 1.805 364 H HN 0.077 nan 8.280 nan 0.000 0.553 365 W N 1.379 122.704 121.300 0.042 0.000 2.417 365 W HA 0.424 5.084 4.660 0.000 0.000 0.317 365 W C -0.722 175.827 176.519 0.051 0.000 1.121 365 W CA -0.335 57.130 57.345 0.200 0.000 1.208 365 W CB 0.791 30.373 29.460 0.203 0.000 1.253 365 W HN 0.280 nan 8.180 nan 0.000 0.533 366 F N 2.106 122.522 119.950 0.777 0.000 2.563 366 F HA 0.342 4.869 4.527 0.000 0.000 0.316 366 F C -0.939 175.090 175.800 0.382 0.000 1.076 366 F CA -1.484 56.832 58.000 0.528 0.000 0.921 366 F CB 1.258 40.483 39.000 0.375 0.000 1.209 366 F HN 0.121 nan 8.300 nan 0.000 0.462 367 Y N 3.338 123.580 120.300 -0.097 0.000 2.328 367 Y HA 0.651 5.201 4.550 0.000 0.000 0.333 367 Y C -1.166 174.514 175.900 -0.367 0.000 0.958 367 Y CA -1.118 56.675 58.100 -0.512 0.000 1.167 367 Y CB 0.968 38.771 38.460 -1.095 0.000 1.151 367 Y HN 0.453 nan 8.280 nan 0.000 0.470 368 L N 6.980 127.704 121.223 -0.831 0.000 2.278 368 L HA 0.374 4.714 4.340 0.000 0.000 0.287 368 L C 0.804 177.200 176.870 -0.790 0.000 1.072 368 L CA -0.571 53.909 54.840 -0.599 0.000 0.819 368 L CB 0.703 42.534 42.059 -0.379 0.000 1.176 368 L HN 0.719 nan 8.230 nan 0.000 0.435 369 T N -2.189 112.094 114.554 -0.452 0.000 2.793 369 T HA 0.086 4.436 4.350 0.000 0.000 0.299 369 T C 1.030 175.607 174.700 -0.206 0.000 1.038 369 T CA -0.062 61.879 62.100 -0.265 0.000 0.948 369 T CB 0.638 69.424 68.868 -0.136 0.000 1.231 369 T HN 0.693 nan 8.240 nan 0.000 0.538 370 D N 0.978 121.308 120.400 -0.116 0.000 2.133 370 D HA -0.225 4.415 4.640 0.000 0.000 0.192 370 D C 2.066 178.288 176.300 -0.130 0.000 1.001 370 D CA 2.103 56.045 54.000 -0.096 0.000 0.844 370 D CB -0.991 39.770 40.800 -0.066 0.000 0.944 370 D HN 0.615 nan 8.370 nan 0.000 0.447 371 S N -2.142 113.463 115.700 -0.158 0.000 2.562 371 S HA 0.351 4.822 4.470 0.000 0.000 0.221 371 S C 1.907 176.399 174.600 -0.180 0.000 0.975 371 S CA 0.476 58.542 58.200 -0.223 0.000 0.918 371 S CB 0.048 63.125 63.200 -0.206 0.000 0.772 371 S HN 0.747 nan 8.310 nan 0.000 0.531 372 G N 0.969 109.691 108.800 -0.130 0.000 2.254 372 G HA2 -0.131 3.830 3.960 0.000 0.000 0.225 372 G HA3 -0.131 3.830 3.960 0.000 0.000 0.225 372 G C 0.339 175.168 174.900 -0.117 0.000 1.003 372 G CA -0.172 44.891 45.100 -0.061 0.000 0.622 372 G HN 1.390 nan 8.290 nan 0.000 0.507 373 A N 0.753 123.420 122.820 -0.255 0.000 2.548 373 A HA 0.580 4.900 4.320 0.000 0.000 0.247 373 A C 0.930 178.325 177.584 -0.315 0.000 1.067 373 A CA 1.358 53.060 52.037 -0.559 0.000 0.757 373 A CB 0.285 19.014 19.000 -0.452 0.000 0.996 373 A HN 1.502 nan 8.150 nan 0.000 0.504 374 S N 1.658 117.229 115.700 -0.217 0.000 2.533 374 S HA 0.418 4.888 4.470 0.000 0.000 0.282 374 S C 0.814 175.282 174.600 -0.220 0.000 1.304 374 S CA -0.022 58.112 58.200 -0.111 0.000 1.063 374 S CB -0.033 63.248 63.200 0.135 0.000 0.881 374 S HN 1.481 nan 8.310 nan 0.000 0.493 375 A N 4.675 127.257 122.820 -0.397 0.000 2.520 375 A HA 0.361 4.681 4.320 0.000 0.000 0.235 375 A C 0.290 177.611 177.584 -0.439 0.000 1.065 375 A CA 0.180 51.905 52.037 -0.521 0.000 0.764 375 A CB 0.187 18.606 19.000 -0.968 0.000 1.002 375 A HN 0.822 nan 8.150 nan 0.000 0.502 376 K N 1.861 122.122 120.400 -0.232 0.000 2.464 376 K HA 0.337 4.657 4.320 0.000 0.000 0.253 376 K C 0.109 176.641 176.600 -0.112 0.000 0.933 376 K CA -0.670 55.536 56.287 -0.136 0.000 0.801 376 K CB 0.995 33.441 32.500 -0.091 0.000 1.271 376 K HN 1.049 nan 8.250 nan 0.000 0.430 377 N N 1.328 119.863 118.700 -0.275 0.000 5.495 377 N HA -0.259 4.481 4.740 0.000 0.000 0.335 377 N C -0.976 174.411 175.510 -0.205 0.000 0.914 377 N CA 1.429 54.192 53.050 -0.478 0.000 1.149 377 N CB -0.339 38.060 38.487 -0.146 0.000 0.791 377 N HN 0.504 nan 8.380 nan 0.000 0.517 378 W N 1.203 122.538 121.300 0.059 0.000 2.409 378 W HA 0.108 4.768 4.660 0.001 0.000 0.338 378 W C 1.092 177.852 176.519 0.402 0.000 1.273 378 W CA 0.358 57.870 57.345 0.277 0.000 1.299 378 W CB 0.248 29.809 29.460 0.169 0.000 1.192 378 W HN 0.092 nan 8.180 nan 0.000 0.565 379 K N 3.455 124.321 120.400 0.776 0.000 2.513 379 K HA 0.214 4.534 4.320 0.000 0.000 0.251 379 K C -1.128 175.639 176.600 0.278 0.000 0.939 379 K CA -1.103 55.463 56.287 0.464 0.000 0.793 379 K CB 2.061 34.741 32.500 0.299 0.000 1.241 379 K HN 0.381 nan 8.250 nan 0.000 0.431 380 K N 4.723 124.951 120.400 -0.288 0.000 2.234 380 K HA 0.372 4.692 4.320 0.000 0.000 0.277 380 K C -0.589 175.820 176.600 -0.318 0.000 1.038 380 K CA -0.552 55.335 56.287 -0.667 0.000 0.888 380 K CB 0.575 32.204 32.500 -1.451 0.000 1.091 380 K HN 0.385 nan 8.250 nan 0.000 0.467 381 I N 3.684 124.175 120.570 -0.130 0.000 2.447 381 I HA 0.144 4.314 4.170 0.000 0.000 0.287 381 I C -0.242 175.863 176.117 -0.020 0.000 1.023 381 I CA -0.538 60.647 61.300 -0.192 0.000 1.083 381 I CB 1.534 39.256 38.000 -0.464 0.000 1.245 381 I HN 0.798 nan 8.210 nan 0.000 0.434 382 D N 5.183 125.545 120.400 -0.064 0.000 2.737 382 D HA -0.200 4.440 4.640 0.000 0.000 0.233 382 D C 1.263 177.551 176.300 -0.020 0.000 1.155 382 D CA 1.655 55.648 54.000 -0.010 0.000 0.667 382 D CB -0.622 40.208 40.800 0.050 0.000 1.060 382 D HN 1.202 nan 8.370 nan 0.000 0.427 383 G N -1.047 107.700 108.800 -0.089 0.000 2.175 383 G HA2 -0.301 3.659 3.960 0.000 0.000 0.244 383 G HA3 -0.301 3.659 3.960 0.000 0.000 0.244 383 G C 0.315 175.124 174.900 -0.153 0.000 0.982 383 G CA 0.265 45.294 45.100 -0.117 0.000 0.641 383 G HN 0.510 nan 8.290 nan 0.000 0.527 384 I N -0.682 119.806 120.570 -0.136 0.000 2.569 384 I HA 0.519 4.689 4.170 0.000 0.000 0.296 384 I C -0.130 175.819 176.117 -0.281 0.000 1.028 384 I CA -1.301 59.888 61.300 -0.185 0.000 1.082 384 I CB 1.422 39.327 38.000 -0.158 0.000 1.264 384 I HN 0.086 nan 8.210 nan 0.000 0.429 385 W N 4.769 125.955 121.300 -0.189 0.000 2.287 385 W HA 0.405 5.065 4.660 0.000 0.000 0.313 385 W C -0.721 175.656 176.519 -0.236 0.000 1.267 385 W CA 0.088 57.405 57.345 -0.048 0.000 1.201 385 W CB 0.506 29.955 29.460 -0.018 0.000 1.196 385 W HN 0.269 nan 8.180 nan 0.000 0.536 386 Y N 1.837 122.431 120.300 0.490 0.000 2.570 386 Y HA 0.422 4.972 4.550 0.000 0.000 0.345 386 Y C -0.975 174.973 175.900 0.081 0.000 1.014 386 Y CA -1.711 56.504 58.100 0.191 0.000 1.063 386 Y CB 1.530 40.011 38.460 0.036 0.000 1.272 386 Y HN 0.297 nan 8.280 nan 0.000 0.477 387 Y N 1.850 121.924 120.300 -0.377 0.000 2.361 387 Y HA 0.624 5.174 4.550 0.000 0.000 0.337 387 Y C -1.955 173.557 175.900 -0.647 0.000 0.965 387 Y CA -1.548 56.136 58.100 -0.694 0.000 1.091 387 Y CB 0.811 38.519 38.460 -1.254 0.000 1.182 387 Y HN 0.487 nan 8.280 nan 0.000 0.450 388 F N 5.742 125.248 119.950 -0.740 0.000 2.444 388 F HA 0.327 4.855 4.527 0.000 0.000 0.342 388 F C 0.238 175.639 175.800 -0.666 0.000 1.121 388 F CA -0.976 56.732 58.000 -0.486 0.000 0.997 388 F CB 0.967 39.789 39.000 -0.297 0.000 1.130 388 F HN 0.633 nan 8.300 nan 0.000 0.454 389 N N 2.338 120.910 118.700 -0.213 0.000 2.255 389 N HA 0.047 4.787 4.740 0.000 0.000 0.253 389 N C 0.712 176.147 175.510 -0.125 0.000 1.313 389 N CA -0.335 52.631 53.050 -0.139 0.000 0.912 389 N CB 0.488 38.944 38.487 -0.052 0.000 1.145 389 N HN 0.355 nan 8.380 nan 0.000 0.511 390 K N -0.577 119.778 120.400 -0.075 0.000 2.360 390 K HA -0.083 4.237 4.320 0.000 0.000 0.201 390 K C 0.067 176.620 176.600 -0.078 0.000 1.046 390 K CA 0.964 57.217 56.287 -0.058 0.000 0.945 390 K CB -0.134 32.351 32.500 -0.025 0.000 0.750 390 K HN 0.667 nan 8.250 nan 0.000 0.464 391 E N 0.610 120.740 120.200 -0.116 0.000 2.437 391 E HA 0.089 4.439 4.350 0.000 0.000 0.195 391 E C -0.193 176.308 176.600 -0.165 0.000 1.029 391 E CA -0.230 56.059 56.400 -0.185 0.000 0.948 391 E CB -0.188 29.393 29.700 -0.198 0.000 1.082 391 E HN 0.179 nan 8.360 nan 0.000 0.456 392 N N 0.899 119.540 118.700 -0.097 0.000 2.900 392 N HA -0.194 4.546 4.740 0.000 0.000 0.240 392 N C -0.369 175.138 175.510 -0.005 0.000 0.953 392 N CA 0.846 53.897 53.050 0.001 0.000 0.950 392 N CB -1.095 37.412 38.487 0.033 0.000 1.102 392 N HN 0.421 nan 8.380 nan 0.000 0.593 393 Q N 0.686 120.361 119.800 -0.208 0.000 2.286 393 Q HA 0.322 4.662 4.340 0.000 0.000 0.257 393 Q C 0.715 176.631 176.000 -0.140 0.000 0.941 393 Q CA -0.035 55.504 55.803 -0.441 0.000 0.912 393 Q CB 1.152 29.574 28.738 -0.526 0.000 1.192 393 Q HN 0.265 nan 8.270 nan 0.000 0.410 394 M N 3.057 122.606 119.600 -0.086 0.000 2.269 394 M HA -0.008 4.473 4.480 0.000 0.000 0.350 394 M C -0.382 175.819 176.300 -0.165 0.000 1.429 394 M CA 0.361 55.483 55.300 -0.295 0.000 1.063 394 M CB 0.418 32.987 32.600 -0.053 0.000 1.841 394 M HN 0.475 nan 8.290 nan 0.000 0.455 395 E N 5.862 125.940 120.200 -0.203 0.000 2.313 395 E HA 0.446 4.796 4.350 0.000 0.000 0.272 395 E C -0.548 175.976 176.600 -0.127 0.000 1.038 395 E CA -0.247 56.093 56.400 -0.100 0.000 0.863 395 E CB 1.406 31.088 29.700 -0.029 0.000 1.060 395 E HN 0.774 nan 8.360 nan 0.000 0.402 396 I N -2.241 118.258 120.570 -0.118 0.000 2.828 396 I HA 0.796 4.967 4.170 0.000 0.000 0.302 396 I C 0.393 176.346 176.117 -0.273 0.000 1.101 396 I CA -0.365 60.812 61.300 -0.206 0.000 1.031 396 I CB 2.040 39.963 38.000 -0.129 0.000 1.231 396 I HN 0.635 nan 8.210 nan 0.000 0.427 397 G N 3.308 111.757 108.800 -0.586 0.000 2.568 397 G HA2 -0.238 3.722 3.960 0.000 0.000 0.222 397 G HA3 -0.238 3.722 3.960 0.000 0.000 0.222 397 G C -1.301 173.218 174.900 -0.635 0.000 1.321 397 G CA -0.328 44.351 45.100 -0.702 0.000 0.893 397 G HN 0.886 nan 8.290 nan 0.000 0.569 398 W N -0.215 120.976 121.300 -0.182 0.000 2.304 398 W HA 0.527 5.187 4.660 0.000 0.000 0.313 398 W C 0.380 176.989 176.519 0.150 0.000 1.323 398 W CA -0.196 57.176 57.345 0.045 0.000 1.223 398 W CB 1.275 30.725 29.460 -0.017 0.000 1.237 398 W HN 0.344 nan 8.180 nan 0.000 0.535 399 V N 3.777 123.947 119.914 0.427 0.000 2.638 399 V HA 0.236 4.356 4.120 0.000 0.000 0.306 399 V C -0.441 175.687 176.094 0.056 0.000 1.052 399 V CA -1.223 61.151 62.300 0.123 0.000 0.885 399 V CB 1.711 33.357 31.823 -0.295 0.000 0.999 399 V HN 0.461 nan 8.190 nan 0.000 0.424 400 Q N 2.858 122.416 119.800 -0.403 0.000 2.290 400 Q HA 0.547 4.887 4.340 0.000 0.000 0.259 400 Q C -1.487 174.288 176.000 -0.375 0.000 0.941 400 Q CA -0.390 54.925 55.803 -0.813 0.000 0.912 400 Q CB 1.510 29.328 28.738 -1.532 0.000 1.244 400 Q HN 0.840 nan 8.270 nan 0.000 0.441 401 D N 2.860 123.171 120.400 -0.148 0.000 2.855 401 D HA 0.197 4.837 4.640 0.000 0.000 0.241 401 D C -1.269 175.092 176.300 0.101 0.000 1.277 401 D CA -0.372 53.625 54.000 -0.006 0.000 0.918 401 D CB 0.729 41.523 40.800 -0.011 0.000 1.462 401 D HN 0.576 nan 8.370 nan 0.000 0.559 402 K N 3.486 123.910 120.400 0.041 0.000 3.257 402 K HA -0.227 4.094 4.320 0.000 0.000 0.270 402 K C -0.611 175.994 176.600 0.009 0.000 0.984 402 K CA 0.928 57.243 56.287 0.046 0.000 0.739 402 K CB -1.114 31.445 32.500 0.098 0.000 1.351 402 K HN 0.787 nan 8.250 nan 0.000 0.463 403 E N -1.526 118.636 120.200 -0.064 0.000 2.586 403 E HA -0.285 4.065 4.350 0.000 0.000 0.259 403 E C -0.371 176.172 176.600 -0.094 0.000 1.107 403 E CA 1.003 57.351 56.400 -0.087 0.000 0.754 403 E CB -0.854 28.826 29.700 -0.033 0.000 1.335 403 E HN 0.540 nan 8.360 nan 0.000 0.411 404 Q N -0.837 118.879 119.800 -0.140 0.000 2.416 404 Q HA 0.428 4.768 4.340 0.000 0.000 0.281 404 Q C -0.905 174.921 176.000 -0.291 0.000 1.067 404 Q CA -0.552 55.151 55.803 -0.166 0.000 0.809 404 Q CB 1.297 29.943 28.738 -0.153 0.000 1.418 404 Q HN 0.144 nan 8.270 nan 0.000 0.411 405 W N 1.083 122.269 121.300 -0.189 0.000 2.496 405 W HA 0.534 5.194 4.660 0.000 0.000 0.327 405 W C -0.622 175.787 176.519 -0.184 0.000 1.086 405 W CA -0.131 57.210 57.345 -0.006 0.000 1.222 405 W CB 0.960 30.534 29.460 0.190 0.000 1.304 405 W HN 0.489 nan 8.180 nan 0.000 0.547 406 Y N 1.063 121.684 120.300 0.534 0.000 2.605 406 Y HA 0.457 5.007 4.550 0.000 0.000 0.343 406 Y C -1.148 174.779 175.900 0.045 0.000 1.036 406 Y CA -1.610 56.665 58.100 0.293 0.000 1.065 406 Y CB 1.761 40.347 38.460 0.210 0.000 1.288 406 Y HN 0.293 nan 8.280 nan 0.000 0.481 407 Y N 1.878 121.913 120.300 -0.442 0.000 2.373 407 Y HA 0.675 5.226 4.550 0.000 0.000 0.336 407 Y C -1.831 173.748 175.900 -0.536 0.000 0.979 407 Y CA -1.085 56.534 58.100 -0.801 0.000 1.080 407 Y CB 1.036 38.584 38.460 -1.520 0.000 1.190 407 Y HN 0.531 nan 8.280 nan 0.000 0.446 408 L N 5.788 126.521 121.223 -0.817 0.000 2.307 408 L HA 0.383 4.724 4.340 0.000 0.000 0.284 408 L C -0.027 176.451 176.870 -0.652 0.000 1.023 408 L CA -0.715 53.802 54.840 -0.539 0.000 0.810 408 L CB 0.912 42.760 42.059 -0.353 0.000 1.231 408 L HN 0.628 nan 8.230 nan 0.000 0.423 409 D N 0.910 121.114 120.400 -0.328 0.000 2.363 409 D HA 0.008 4.648 4.640 0.000 0.000 0.240 409 D C 1.204 177.401 176.300 -0.173 0.000 1.236 409 D CA -0.102 53.791 54.000 -0.180 0.000 0.927 409 D CB 1.495 42.240 40.800 -0.092 0.000 1.150 409 D HN 0.200 nan 8.370 nan 0.000 0.458 410 V N 1.015 120.874 119.914 -0.092 0.000 2.453 410 V HA -0.275 3.845 4.120 0.000 0.000 0.252 410 V C 1.487 177.531 176.094 -0.082 0.000 1.068 410 V CA 2.404 64.663 62.300 -0.068 0.000 1.070 410 V CB -0.467 31.341 31.823 -0.026 0.000 0.664 410 V HN 0.557 nan 8.190 nan 0.000 0.461 411 D N -1.370 118.969 120.400 -0.103 0.000 2.328 411 D HA 0.214 4.854 4.640 0.000 0.000 0.221 411 D C 1.482 177.711 176.300 -0.120 0.000 1.072 411 D CA 0.877 54.790 54.000 -0.145 0.000 0.850 411 D CB 0.261 40.972 40.800 -0.149 0.000 0.922 411 D HN 0.443 nan 8.370 nan 0.000 0.516 412 G N 0.396 109.142 108.800 -0.089 0.000 2.217 412 G HA2 -0.297 3.663 3.960 0.000 0.000 0.246 412 G HA3 -0.297 3.663 3.960 0.000 0.000 0.246 412 G C 0.426 175.272 174.900 -0.090 0.000 0.990 412 G CA 0.320 45.413 45.100 -0.011 0.000 0.627 412 G HN 0.868 nan 8.290 nan 0.000 0.522 413 S N 0.576 116.150 115.700 -0.211 0.000 2.549 413 S HA 0.560 5.030 4.470 0.000 0.000 0.279 413 S C 0.661 175.115 174.600 -0.244 0.000 1.321 413 S CA 0.361 58.316 58.200 -0.409 0.000 1.054 413 S CB 1.196 64.213 63.200 -0.306 0.000 0.899 413 S HN 1.023 nan 8.310 nan 0.000 0.497 414 M N 3.505 122.998 119.600 -0.177 0.000 2.252 414 M HA 0.126 4.606 4.480 0.000 0.000 0.348 414 M C 0.091 176.316 176.300 -0.126 0.000 1.334 414 M CA 0.154 55.419 55.300 -0.059 0.000 1.071 414 M CB 0.297 32.966 32.600 0.115 0.000 1.763 414 M HN 0.610 nan 8.290 nan 0.000 0.452 415 K N 4.038 124.310 120.400 -0.213 0.000 2.276 415 K HA 0.286 4.606 4.320 0.000 0.000 0.283 415 K C -0.485 175.939 176.600 -0.293 0.000 1.044 415 K CA 0.054 56.176 56.287 -0.275 0.000 0.944 415 K CB 0.929 33.198 32.500 -0.386 0.000 1.012 415 K HN 0.861 nan 8.250 nan 0.000 0.472 416 T N -0.561 113.888 114.554 -0.176 0.000 2.916 416 T HA 0.744 5.095 4.350 0.000 0.000 0.292 416 T C 0.477 175.058 174.700 -0.197 0.000 1.055 416 T CA 0.034 62.044 62.100 -0.148 0.000 1.009 416 T CB 1.874 70.668 68.868 -0.123 0.000 1.118 416 T HN 0.763 nan 8.240 nan 0.000 0.497 417 G N 0.521 109.050 108.800 -0.453 0.000 2.527 417 G HA2 -0.151 3.809 3.960 0.000 0.000 0.227 417 G HA3 -0.151 3.809 3.960 0.000 0.000 0.227 417 G C -0.904 173.677 174.900 -0.532 0.000 1.291 417 G CA -0.415 44.273 45.100 -0.687 0.000 0.904 417 G HN 0.959 nan 8.290 nan 0.000 0.577 418 W N -0.344 120.930 121.300 -0.042 0.000 2.272 418 W HA 0.619 5.280 4.660 0.000 0.000 0.318 418 W C 0.342 177.023 176.519 0.270 0.000 1.255 418 W CA -0.233 57.232 57.345 0.201 0.000 1.200 418 W CB 1.221 30.816 29.460 0.225 0.000 1.170 418 W HN 0.534 nan 8.180 nan 0.000 0.549 419 L N 3.299 124.911 121.223 0.649 0.000 2.409 419 L HA 0.325 4.666 4.340 0.000 0.000 0.272 419 L C -0.639 176.382 176.870 0.251 0.000 0.980 419 L CA -0.824 54.228 54.840 0.354 0.000 0.826 419 L CB 1.823 43.990 42.059 0.180 0.000 1.268 419 L HN 0.457 nan 8.230 nan 0.000 0.407 420 Q N 2.920 122.583 119.800 -0.229 0.000 2.349 420 Q HA 0.161 4.502 4.340 0.000 0.000 0.254 420 Q C -0.932 174.945 176.000 -0.204 0.000 0.980 420 Q CA -0.128 55.247 55.803 -0.712 0.000 0.924 420 Q CB 0.907 28.854 28.738 -1.320 0.000 1.209 420 Q HN 0.772 nan 8.270 nan 0.000 0.445 421 Y N 4.420 124.660 120.300 -0.100 0.000 2.296 421 Y HA 0.273 4.823 4.550 0.000 0.000 0.271 421 Y C 0.358 176.258 175.900 -0.001 0.000 1.102 421 Y CA 0.677 58.775 58.100 -0.004 0.000 1.147 421 Y CB 0.735 39.284 38.460 0.148 0.000 1.070 421 Y HN 0.575 nan 8.280 nan 0.000 0.495 422 M N 0.953 120.363 119.600 -0.317 0.000 3.003 422 M HA 0.293 4.773 4.480 0.000 0.000 0.221 422 M C 0.412 176.607 176.300 -0.175 0.000 1.126 422 M CA 0.224 55.289 55.300 -0.390 0.000 0.778 422 M CB 0.883 33.214 32.600 -0.449 0.000 1.380 422 M HN 0.702 nan 8.290 nan 0.000 0.508 423 G N 0.389 109.073 108.800 -0.194 0.000 2.162 423 G HA2 -0.230 3.731 3.960 0.000 0.000 0.260 423 G HA3 -0.230 3.731 3.960 0.000 0.000 0.260 423 G C -0.159 174.635 174.900 -0.177 0.000 0.976 423 G CA 0.145 45.140 45.100 -0.175 0.000 0.655 423 G HN 0.533 nan 8.290 nan 0.000 0.533 424 Q N -1.916 117.782 119.800 -0.170 0.000 2.484 424 Q HA 0.637 4.978 4.340 0.000 0.000 0.285 424 Q C -1.071 174.768 176.000 -0.268 0.000 1.097 424 Q CA -1.017 54.682 55.803 -0.173 0.000 0.802 424 Q CB 1.568 30.236 28.738 -0.117 0.000 1.444 424 Q HN 0.285 nan 8.270 nan 0.000 0.429 425 W N 0.836 122.042 121.300 -0.157 0.000 2.478 425 W HA 0.522 5.182 4.660 0.000 0.000 0.318 425 W C -0.943 175.460 176.519 -0.193 0.000 1.062 425 W CA -0.195 57.143 57.345 -0.011 0.000 1.210 425 W CB 0.891 30.371 29.460 0.035 0.000 1.325 425 W HN 0.490 nan 8.180 nan 0.000 0.496 426 Y N 1.338 121.909 120.300 0.451 0.000 2.570 426 Y HA 0.506 5.056 4.550 0.000 0.000 0.345 426 Y C -1.076 174.852 175.900 0.048 0.000 1.014 426 Y CA -1.749 56.438 58.100 0.145 0.000 1.063 426 Y CB 1.830 40.305 38.460 0.026 0.000 1.272 426 Y HN 0.327 nan 8.280 nan 0.000 0.477 427 Y N 1.525 121.615 120.300 -0.350 0.000 2.386 427 Y HA 0.626 5.176 4.550 0.000 0.000 0.334 427 Y C -2.033 173.491 175.900 -0.626 0.000 1.002 427 Y CA -1.564 56.194 58.100 -0.569 0.000 1.068 427 Y CB 0.968 38.877 38.460 -0.919 0.000 1.203 427 Y HN 0.484 nan 8.280 nan 0.000 0.443 428 F N 4.543 124.135 119.950 -0.597 0.000 2.458 428 F HA 0.732 5.259 4.527 0.000 0.000 0.336 428 F C 0.636 176.167 175.800 -0.448 0.000 1.114 428 F CA -0.760 57.022 58.000 -0.363 0.000 0.987 428 F CB 1.362 40.201 39.000 -0.267 0.000 1.130 428 F HN 0.673 nan 8.300 nan 0.000 0.458 429 A N 4.405 127.194 122.820 -0.051 0.000 2.475 429 A HA 0.228 4.549 4.320 0.000 0.000 0.239 429 A C -1.607 175.939 177.584 -0.064 0.000 1.087 429 A CA -0.832 51.187 52.037 -0.030 0.000 0.779 429 A CB -0.280 18.714 19.000 -0.009 0.000 1.036 429 A HN 0.641 nan 8.150 nan 0.000 0.506 430 P HA -0.105 nan 4.420 nan 0.000 0.220 430 P C 1.169 178.418 177.300 -0.086 0.000 1.148 430 P CA 1.815 64.878 63.100 -0.062 0.000 0.803 430 P CB 0.034 31.712 31.700 -0.036 0.000 0.782 431 S N -2.669 112.969 115.700 -0.103 0.000 2.593 431 S HA 0.371 4.841 4.470 0.000 0.000 0.217 431 S C 1.636 176.132 174.600 -0.173 0.000 0.966 431 S CA 0.403 58.486 58.200 -0.197 0.000 0.914 431 S CB -0.710 62.377 63.200 -0.188 0.000 0.776 431 S HN 0.296 nan 8.310 nan 0.000 0.523 432 G N 1.021 109.799 108.800 -0.037 0.000 2.284 432 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 432 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 432 G C -0.283 174.750 174.900 0.222 0.000 1.009 432 G CA -0.240 44.937 45.100 0.129 0.000 0.625 432 G HN 0.587 nan 8.290 nan 0.000 0.501 433 E N 1.386 121.587 120.200 0.001 0.000 2.414 433 E HA 0.473 4.823 4.350 0.000 0.000 0.263 433 E C 0.790 177.355 176.600 -0.058 0.000 1.000 433 E CA -0.045 56.186 56.400 -0.282 0.000 0.914 433 E CB 0.594 30.156 29.700 -0.229 0.000 0.948 433 E HN 0.495 nan 8.360 nan 0.000 0.444 434 M N 3.274 122.832 119.600 -0.070 0.000 2.227 434 M HA 0.047 4.527 4.480 0.000 0.000 0.349 434 M C -0.678 175.519 176.300 -0.172 0.000 1.443 434 M CA -0.191 54.937 55.300 -0.288 0.000 1.110 434 M CB 0.423 32.942 32.600 -0.135 0.000 1.773 434 M HN 0.175 nan 8.290 nan 0.000 0.463 435 K N 6.049 126.336 120.400 -0.189 0.000 2.249 435 K HA 0.429 4.750 4.320 0.000 0.000 0.280 435 K C -0.744 175.773 176.600 -0.138 0.000 1.033 435 K CA 0.114 56.334 56.287 -0.111 0.000 0.946 435 K CB 1.172 33.637 32.500 -0.059 0.000 1.005 435 K HN 0.795 nan 8.250 nan 0.000 0.469 436 M N 0.210 119.729 119.600 -0.136 0.000 2.664 436 M HA 0.411 4.891 4.480 0.000 0.000 0.314 436 M C 0.692 176.815 176.300 -0.295 0.000 1.200 436 M CA -0.032 55.143 55.300 -0.209 0.000 0.916 436 M CB 2.089 34.601 32.600 -0.147 0.000 1.717 436 M HN 0.879 nan 8.290 nan 0.000 0.470 437 G N 0.602 109.045 108.800 -0.594 0.000 2.525 437 G HA2 -0.235 3.726 3.960 0.000 0.000 0.248 437 G HA3 -0.235 3.726 3.960 0.000 0.000 0.248 437 G C -1.379 173.070 174.900 -0.752 0.000 1.238 437 G CA -0.601 43.969 45.100 -0.882 0.000 0.926 437 G HN 0.769 nan 8.290 nan 0.000 0.574 438 W N 0.479 121.685 121.300 -0.157 0.000 2.304 438 W HA 0.479 5.139 4.660 0.001 0.000 0.313 438 W C 0.724 177.376 176.519 0.221 0.000 1.323 438 W CA 0.350 57.771 57.345 0.128 0.000 1.223 438 W CB 1.189 30.718 29.460 0.115 0.000 1.237 438 W HN 0.845 nan 8.180 nan 0.000 0.535 439 V N 3.078 123.268 119.914 0.461 0.000 2.760 439 V HA 0.526 4.647 4.120 0.000 0.000 0.309 439 V C -0.874 175.077 176.094 -0.238 0.000 1.077 439 V CA -1.593 60.733 62.300 0.044 0.000 0.910 439 V CB 1.742 33.410 31.823 -0.259 0.000 1.008 439 V HN 0.511 nan 8.190 nan 0.000 0.424 440 K N 3.500 123.442 120.400 -0.763 0.000 2.240 440 K HA 0.522 4.842 4.320 0.000 0.000 0.271 440 K C -1.225 175.027 176.600 -0.580 0.000 1.018 440 K CA -0.372 55.273 56.287 -1.070 0.000 0.874 440 K CB 1.177 32.729 32.500 -1.580 0.000 1.098 440 K HN 0.994 nan 8.250 nan 0.000 0.458 441 D N 4.486 124.676 120.400 -0.350 0.000 2.391 441 D HA 0.231 4.871 4.640 0.000 0.000 0.245 441 D C -0.293 175.989 176.300 -0.030 0.000 1.069 441 D CA -0.173 53.716 54.000 -0.186 0.000 0.831 441 D CB 0.692 41.412 40.800 -0.134 0.000 1.204 441 D HN 0.517 nan 8.370 nan 0.000 0.503 442 K N 2.742 123.128 120.400 -0.023 0.000 1.721 442 K HA -0.306 4.015 4.320 0.000 0.000 0.121 442 K C -0.079 176.479 176.600 -0.070 0.000 1.152 442 K CA 1.428 57.710 56.287 -0.008 0.000 0.360 442 K CB -0.972 31.561 32.500 0.055 0.000 0.626 442 K HN 0.691 nan 8.250 nan 0.000 0.878 443 E N 1.462 121.638 120.200 -0.041 0.000 2.939 443 E HA 0.249 4.599 4.350 0.000 0.000 0.215 443 E C -1.069 175.488 176.600 -0.072 0.000 1.025 443 E CA -0.073 56.286 56.400 -0.068 0.000 1.259 443 E CB 0.822 30.511 29.700 -0.018 0.000 1.228 443 E HN 0.313 nan 8.360 nan 0.000 0.443 444 T N -0.462 114.018 114.554 -0.122 0.000 2.912 444 T HA 0.360 4.710 4.350 0.000 0.000 0.299 444 T C -1.044 173.468 174.700 -0.313 0.000 1.052 444 T CA -0.703 61.300 62.100 -0.160 0.000 0.996 444 T CB 0.981 69.777 68.868 -0.119 0.000 1.070 444 T HN 0.117 nan 8.240 nan 0.000 0.465 445 W N 1.688 122.824 121.300 -0.274 0.000 2.449 445 W HA 0.673 5.333 4.660 0.000 0.000 0.331 445 W C -0.714 175.560 176.519 -0.407 0.000 1.119 445 W CA -0.327 56.929 57.345 -0.148 0.000 1.240 445 W CB 0.811 30.245 29.460 -0.043 0.000 1.251 445 W HN 0.591 nan 8.180 nan 0.000 0.576 446 Y N 0.667 121.207 120.300 0.401 0.000 2.581 446 Y HA 0.407 4.958 4.550 0.000 0.000 0.345 446 Y C -1.253 174.751 175.900 0.172 0.000 1.036 446 Y CA -1.652 56.585 58.100 0.229 0.000 1.042 446 Y CB 1.705 40.260 38.460 0.158 0.000 1.289 446 Y HN 0.282 nan 8.280 nan 0.000 0.471 447 Y N 3.236 123.502 120.300 -0.056 0.000 2.326 447 Y HA 0.575 5.125 4.550 0.000 0.000 0.329 447 Y C -1.407 174.343 175.900 -0.250 0.000 0.973 447 Y CA -1.273 56.569 58.100 -0.429 0.000 1.162 447 Y CB 0.965 38.854 38.460 -0.952 0.000 1.147 447 Y HN 0.437 nan 8.280 nan 0.000 0.456 448 M N 4.955 124.185 119.600 -0.617 0.000 2.300 448 M HA 0.254 4.734 4.480 0.000 0.000 0.348 448 M C -0.325 175.675 176.300 -0.500 0.000 1.151 448 M CA -0.932 54.130 55.300 -0.396 0.000 1.046 448 M CB 0.690 33.120 32.600 -0.283 0.000 1.647 448 M HN 0.735 nan 8.290 nan 0.000 0.451 449 D N 1.464 121.721 120.400 -0.239 0.000 2.414 449 D HA 0.173 4.813 4.640 0.000 0.000 0.259 449 D C 0.588 176.799 176.300 -0.149 0.000 1.269 449 D CA -0.395 53.516 54.000 -0.148 0.000 1.028 449 D CB 0.223 40.989 40.800 -0.056 0.000 1.093 449 D HN 0.531 nan 8.370 nan 0.000 0.545 450 S N -1.274 114.373 115.700 -0.087 0.000 2.423 450 S HA -0.209 4.262 4.470 0.000 0.000 0.238 450 S C 1.663 176.226 174.600 -0.063 0.000 1.028 450 S CA 1.764 59.925 58.200 -0.065 0.000 1.000 450 S CB -0.965 62.216 63.200 -0.032 0.000 0.797 450 S HN 0.810 nan 8.310 nan 0.000 0.487 451 T N -2.570 111.937 114.554 -0.078 0.000 3.105 451 T HA 0.535 4.886 4.350 0.000 0.000 0.253 451 T C 1.360 176.025 174.700 -0.060 0.000 1.047 451 T CA 0.575 62.616 62.100 -0.099 0.000 0.944 451 T CB 0.377 69.175 68.868 -0.116 0.000 1.016 451 T HN 0.624 nan 8.240 nan 0.000 0.544 452 G N 0.803 109.569 108.800 -0.056 0.000 2.195 452 G HA2 -0.236 3.724 3.960 0.000 0.000 0.246 452 G HA3 -0.236 3.724 3.960 0.000 0.000 0.246 452 G C 0.045 174.864 174.900 -0.135 0.000 0.984 452 G CA -0.149 44.951 45.100 -0.001 0.000 0.633 452 G HN 0.677 nan 8.290 nan 0.000 0.525 453 V N 2.862 122.630 119.914 -0.245 0.000 2.479 453 V HA 0.379 4.500 4.120 0.000 0.000 0.281 453 V C 1.290 177.255 176.094 -0.215 0.000 1.031 453 V CA 0.171 62.220 62.300 -0.418 0.000 1.038 453 V CB 1.439 33.093 31.823 -0.283 0.000 0.981 453 V HN 0.516 nan 8.190 nan 0.000 0.478 454 M N 6.094 125.608 119.600 -0.144 0.000 2.260 454 M HA 0.130 4.610 4.480 0.000 0.000 0.348 454 M C 0.236 176.535 176.300 -0.002 0.000 1.342 454 M CA 0.525 55.833 55.300 0.013 0.000 1.040 454 M CB -0.001 32.705 32.600 0.176 0.000 1.810 454 M HN 0.606 nan 8.290 nan 0.000 0.453 455 K N 2.921 123.326 120.400 0.008 0.000 2.090 455 K HA 0.505 4.826 4.320 0.000 0.000 0.249 455 K C -0.565 176.014 176.600 -0.035 0.000 0.995 455 K CA -0.587 55.694 56.287 -0.009 0.000 0.914 455 K CB 1.664 34.173 32.500 0.015 0.000 1.057 455 K HN 0.622 nan 8.250 nan 0.000 0.462 456 T N -0.201 114.309 114.554 -0.072 0.000 2.903 456 T HA 0.598 4.948 4.350 0.000 0.000 0.299 456 T C -0.537 174.066 174.700 -0.162 0.000 1.093 456 T CA 0.303 62.327 62.100 -0.127 0.000 1.002 456 T CB 1.693 70.512 68.868 -0.081 0.000 1.127 456 T HN 0.906 nan 8.240 nan 0.000 0.488 457 G N 2.072 110.699 108.800 -0.288 0.000 2.660 457 G HA2 -0.126 3.834 3.960 0.000 0.000 0.215 457 G HA3 -0.126 3.834 3.960 0.000 0.000 0.215 457 G C -0.740 174.043 174.900 -0.195 0.000 1.345 457 G CA -0.659 44.302 45.100 -0.233 0.000 0.877 457 G HN 0.804 nan 8.290 nan 0.000 0.549 458 E N -0.022 120.194 120.200 0.025 0.000 2.360 458 E HA 0.487 4.838 4.350 0.000 0.000 0.269 458 E C 0.632 177.238 176.600 0.011 0.000 1.022 458 E CA 0.518 56.968 56.400 0.084 0.000 0.887 458 E CB 0.746 30.532 29.700 0.143 0.000 0.990 458 E HN 0.751 nan 8.360 nan 0.000 0.426 459 I N -1.351 119.226 120.570 0.011 0.000 2.969 459 I HA 0.538 4.708 4.170 0.000 0.000 0.307 459 I C -0.875 175.232 176.117 -0.018 0.000 1.149 459 I CA -0.924 60.339 61.300 -0.061 0.000 1.008 459 I CB 2.357 40.213 38.000 -0.240 0.000 1.232 459 I HN 0.306 nan 8.210 nan 0.000 0.435 460 E N 3.110 123.242 120.200 -0.114 0.000 2.218 460 E HA 0.566 4.916 4.350 0.000 0.000 0.263 460 E C -1.962 174.556 176.600 -0.137 0.000 0.879 460 E CA -0.720 55.562 56.400 -0.197 0.000 0.762 460 E CB 2.911 32.400 29.700 -0.352 0.000 1.166 460 E HN 0.650 nan 8.360 nan 0.000 0.415 461 V N 2.659 122.562 119.914 -0.019 0.000 2.577 461 V HA 0.649 4.769 4.120 0.000 0.000 0.303 461 V C -0.251 175.899 176.094 0.093 0.000 1.042 461 V CA 0.358 62.663 62.300 0.007 0.000 0.872 461 V CB 1.167 32.941 31.823 -0.082 0.000 0.998 461 V HN 0.935 nan 8.190 nan 0.000 0.423 462 A N 4.577 127.427 122.820 0.049 0.000 2.560 462 A HA 0.127 4.448 4.320 0.000 0.000 0.299 462 A C 1.971 179.573 177.584 0.031 0.000 1.484 462 A CA 1.626 53.694 52.037 0.051 0.000 0.749 462 A CB -1.774 17.277 19.000 0.084 0.000 1.072 462 A HN 3.033 nan 8.150 nan 0.000 0.426 463 G N -2.339 106.451 108.800 -0.016 0.000 2.212 463 G HA2 -0.236 3.724 3.960 0.000 0.000 0.266 463 G HA3 -0.236 3.724 3.960 0.000 0.000 0.266 463 G C 0.117 174.983 174.900 -0.055 0.000 0.978 463 G CA 1.461 46.544 45.100 -0.029 0.000 0.632 463 G HN 1.435 nan 8.290 nan 0.000 0.537 464 Q N 0.073 119.827 119.800 -0.078 0.000 2.301 464 Q HA 0.702 5.042 4.340 0.000 0.000 0.267 464 Q C -0.166 175.635 176.000 -0.332 0.000 1.035 464 Q CA -0.596 55.120 55.803 -0.146 0.000 0.856 464 Q CB 1.014 29.654 28.738 -0.163 0.000 1.337 464 Q HN 0.558 nan 8.270 nan 0.000 0.450 465 H N 1.462 120.346 119.070 -0.310 0.000 2.469 465 H HA 0.414 4.970 4.556 0.000 0.000 0.342 465 H C -1.020 174.113 175.328 -0.326 0.000 1.115 465 H CA -0.326 55.617 56.048 -0.174 0.000 1.204 465 H CB 1.087 30.829 29.762 -0.033 0.000 1.492 465 H HN 0.579 nan 8.280 nan 0.000 0.499 466 Y N 0.646 121.073 120.300 0.213 0.000 2.576 466 Y HA 0.216 4.766 4.550 0.000 0.000 0.346 466 Y C -0.829 175.023 175.900 -0.081 0.000 1.018 466 Y CA -1.047 57.109 58.100 0.092 0.000 1.050 466 Y CB 1.752 40.284 38.460 0.120 0.000 1.280 466 Y HN 0.519 nan 8.280 nan 0.000 0.474 467 Y N 2.801 122.823 120.300 -0.463 0.000 2.328 467 Y HA 0.687 5.237 4.550 0.000 0.000 0.336 467 Y C -1.641 174.045 175.900 -0.356 0.000 0.960 467 Y CA -1.369 56.419 58.100 -0.520 0.000 1.134 467 Y CB 0.857 38.752 38.460 -0.942 0.000 1.166 467 Y HN 0.523 nan 8.280 nan 0.000 0.464 468 L N 5.725 126.470 121.223 -0.797 0.000 2.296 468 L HA 0.479 4.819 4.340 0.000 0.000 0.286 468 L C 0.083 176.391 176.870 -0.938 0.000 1.023 468 L CA -0.813 53.647 54.840 -0.633 0.000 0.812 468 L CB 1.574 43.437 42.059 -0.327 0.000 1.223 468 L HN 0.622 nan 8.230 nan 0.000 0.421 469 E N 0.927 120.751 120.200 -0.627 0.000 2.416 469 E HA -0.033 4.318 4.350 0.000 0.000 0.254 469 E C 0.269 176.712 176.600 -0.263 0.000 1.241 469 E CA -0.243 55.909 56.400 -0.413 0.000 0.969 469 E CB 0.704 30.302 29.700 -0.169 0.000 0.999 469 E HN 0.521 nan 8.360 nan 0.000 0.481 470 D N -0.212 120.103 120.400 -0.143 0.000 2.265 470 D HA -0.147 4.494 4.640 0.000 0.000 0.208 470 D C 1.637 177.874 176.300 -0.106 0.000 0.977 470 D CA 1.324 55.267 54.000 -0.095 0.000 0.871 470 D CB -0.226 40.551 40.800 -0.039 0.000 0.925 470 D HN 0.321 nan 8.370 nan 0.000 0.485 471 S N -1.422 114.203 115.700 -0.126 0.000 2.562 471 S HA 0.243 4.713 4.470 0.000 0.000 0.221 471 S C 1.782 176.297 174.600 -0.142 0.000 0.975 471 S CA 0.742 58.837 58.200 -0.176 0.000 0.918 471 S CB 0.519 63.624 63.200 -0.158 0.000 0.772 471 S HN 0.318 nan 8.310 nan 0.000 0.531 472 G N 0.730 109.479 108.800 -0.085 0.000 2.213 472 G HA2 -0.082 3.878 3.960 0.000 0.000 0.226 472 G HA3 -0.082 3.878 3.960 0.000 0.000 0.226 472 G C 0.258 175.136 174.900 -0.037 0.000 0.992 472 G CA -0.202 44.918 45.100 0.034 0.000 0.632 472 G HN 1.291 nan 8.290 nan 0.000 0.511 473 A N 1.272 123.988 122.820 -0.173 0.000 2.492 473 A HA 0.627 4.947 4.320 0.000 0.000 0.254 473 A C 0.753 178.164 177.584 -0.288 0.000 1.091 473 A CA 0.670 52.463 52.037 -0.407 0.000 0.768 473 A CB 0.189 19.033 19.000 -0.260 0.000 1.028 473 A HN 1.096 nan 8.150 nan 0.000 0.498 474 M N 3.273 122.727 119.600 -0.243 0.000 2.268 474 M HA 0.063 4.543 4.480 0.000 0.000 0.349 474 M C 0.243 176.472 176.300 -0.119 0.000 1.485 474 M CA 0.050 55.291 55.300 -0.099 0.000 1.094 474 M CB 0.221 32.866 32.600 0.075 0.000 1.843 474 M HN 0.534 nan 8.290 nan 0.000 0.460 475 K N 4.654 124.957 120.400 -0.163 0.000 2.350 475 K HA 0.179 4.499 4.320 0.000 0.000 0.279 475 K C -0.953 175.583 176.600 -0.107 0.000 1.027 475 K CA 0.325 56.536 56.287 -0.128 0.000 0.969 475 K CB 0.699 33.112 32.500 -0.146 0.000 0.954 475 K HN 0.726 nan 8.250 nan 0.000 0.474 476 Q N 0.808 120.569 119.800 -0.065 0.000 2.353 476 Q HA 0.545 4.886 4.340 0.000 0.000 0.268 476 Q C 0.097 176.003 176.000 -0.156 0.000 1.045 476 Q CA -0.446 55.289 55.803 -0.113 0.000 0.811 476 Q CB 1.927 30.612 28.738 -0.088 0.000 1.305 476 Q HN 0.911 nan 8.270 nan 0.000 0.447 477 G N 1.068 109.592 108.800 -0.460 0.000 2.508 477 G HA2 -0.250 3.711 3.960 0.000 0.000 0.220 477 G HA3 -0.250 3.711 3.960 0.000 0.000 0.220 477 G C -1.433 173.267 174.900 -0.332 0.000 1.287 477 G CA -0.775 43.973 45.100 -0.588 0.000 0.916 477 G HN 0.573 nan 8.290 nan 0.000 0.574 478 W N 1.518 122.930 121.300 0.185 0.000 2.238 478 W HA 0.659 5.319 4.660 0.000 0.000 0.321 478 W C 0.652 177.493 176.519 0.538 0.000 1.293 478 W CA 0.375 57.949 57.345 0.382 0.000 1.204 478 W CB 0.722 30.339 29.460 0.262 0.000 1.167 478 W HN 0.662 nan 8.180 nan 0.000 0.553 479 H N 2.955 122.483 119.070 0.764 0.000 2.947 479 H HA 0.246 4.802 4.556 0.000 0.000 0.354 479 H C -1.249 174.139 175.328 0.100 0.000 1.085 479 H CA -0.927 55.342 56.048 0.368 0.000 1.253 479 H CB 1.590 31.464 29.762 0.187 0.000 1.757 479 H HN 0.393 nan 8.280 nan 0.000 0.523 480 K N 4.444 124.209 120.400 -1.059 0.000 2.253 480 K HA 0.160 4.480 4.320 0.000 0.000 0.277 480 K C -0.578 175.422 176.600 -1.000 0.000 1.053 480 K CA -0.607 54.925 56.287 -1.259 0.000 0.892 480 K CB 0.793 32.256 32.500 -1.728 0.000 1.102 480 K HN 0.444 nan 8.250 nan 0.000 0.469 481 K N 3.746 123.829 120.400 -0.528 0.000 2.339 481 K HA 0.282 4.602 4.320 0.000 0.000 0.264 481 K C -0.045 176.453 176.600 -0.169 0.000 0.986 481 K CA 0.408 56.514 56.287 -0.300 0.000 0.866 481 K CB 1.222 33.617 32.500 -0.176 0.000 1.103 481 K HN 0.820 nan 8.250 nan 0.000 0.441 482 A N 4.441 127.159 122.820 -0.169 0.000 5.308 482 A HA -0.343 3.977 4.320 0.000 0.000 0.321 482 A C 0.787 178.276 177.584 -0.158 0.000 1.849 482 A CA 1.633 53.599 52.037 -0.119 0.000 0.713 482 A CB -1.568 17.400 19.000 -0.052 0.000 1.360 482 A HN 0.841 nan 8.150 nan 0.000 0.384 483 N N 1.493 120.131 118.700 -0.103 0.000 2.280 483 N HA 0.194 4.934 4.740 0.000 0.000 0.192 483 N C -0.845 174.596 175.510 -0.114 0.000 1.109 483 N CA 0.926 53.915 53.050 -0.101 0.000 0.855 483 N CB 0.078 38.538 38.487 -0.045 0.000 0.974 483 N HN 0.563 nan 8.380 nan 0.000 0.482 484 D N -0.846 119.473 120.400 -0.135 0.000 2.350 484 D HA 0.137 4.777 4.640 0.000 0.000 0.245 484 D C -0.639 175.538 176.300 -0.204 0.000 1.036 484 D CA -0.418 53.500 54.000 -0.135 0.000 0.848 484 D CB 1.004 41.711 40.800 -0.155 0.000 1.307 484 D HN 0.044 nan 8.370 nan 0.000 0.469 485 W N 1.093 122.325 121.300 -0.114 0.000 2.376 485 W HA 0.342 5.002 4.660 0.000 0.000 0.322 485 W C -0.288 176.180 176.519 -0.084 0.000 1.160 485 W CA -0.359 56.998 57.345 0.020 0.000 1.218 485 W CB 0.722 30.192 29.460 0.016 0.000 1.205 485 W HN 0.274 nan 8.180 nan 0.000 0.559 486 Y N 1.589 122.133 120.300 0.406 0.000 2.570 486 Y HA 0.540 5.090 4.550 0.000 0.000 0.345 486 Y C -0.900 175.100 175.900 0.167 0.000 1.014 486 Y CA -1.689 56.501 58.100 0.149 0.000 1.063 486 Y CB 1.636 40.035 38.460 -0.101 0.000 1.272 486 Y HN 0.217 nan 8.280 nan 0.000 0.477 487 F N 2.044 121.845 119.950 -0.248 0.000 2.507 487 F HA 0.565 5.092 4.527 0.000 0.000 0.328 487 F C -1.833 173.639 175.800 -0.547 0.000 1.136 487 F CA -1.257 56.401 58.000 -0.569 0.000 0.930 487 F CB 0.709 39.105 39.000 -1.007 0.000 1.166 487 F HN 0.362 nan 8.300 nan 0.000 0.436 488 Y N 5.524 125.349 120.300 -0.793 0.000 2.328 488 Y HA 0.408 4.958 4.550 0.000 0.000 0.337 488 Y C 0.499 175.907 175.900 -0.819 0.000 1.008 488 Y CA -0.669 57.097 58.100 -0.556 0.000 1.129 488 Y CB 1.202 39.494 38.460 -0.280 0.000 1.185 488 Y HN 0.483 nan 8.280 nan 0.000 0.476 489 K N 0.294 120.501 120.400 -0.323 0.000 2.143 489 K HA 0.039 4.359 4.320 0.000 0.000 0.239 489 K C 1.342 177.846 176.600 -0.160 0.000 1.048 489 K CA 0.531 56.701 56.287 -0.195 0.000 0.867 489 K CB 0.403 32.881 32.500 -0.036 0.000 1.088 489 K HN 0.805 nan 8.250 nan 0.000 0.510 490 T N -1.476 113.027 114.554 -0.085 0.000 2.788 490 T HA -0.178 4.173 4.350 0.000 0.000 0.268 490 T C 1.312 175.947 174.700 -0.108 0.000 1.044 490 T CA 1.648 63.703 62.100 -0.074 0.000 1.139 490 T CB -0.347 68.501 68.868 -0.033 0.000 0.867 490 T HN 0.732 nan 8.240 nan 0.000 0.454 491 D N 1.355 121.678 120.400 -0.127 0.000 2.363 491 D HA 0.178 4.818 4.640 0.000 0.000 0.226 491 D C 1.716 177.909 176.300 -0.179 0.000 1.020 491 D CA 0.786 54.657 54.000 -0.215 0.000 0.892 491 D CB -0.796 39.887 40.800 -0.195 0.000 0.900 491 D HN 0.678 nan 8.370 nan 0.000 0.531 492 G N 0.216 108.973 108.800 -0.072 0.000 2.268 492 G HA2 -0.304 3.656 3.960 0.000 0.000 0.240 492 G HA3 -0.304 3.656 3.960 0.000 0.000 0.240 492 G C 0.427 175.405 174.900 0.130 0.000 1.010 492 G CA 0.446 45.602 45.100 0.092 0.000 0.618 492 G HN 0.910 nan 8.290 nan 0.000 0.516 493 S N 0.942 116.587 115.700 -0.091 0.000 2.564 493 S HA 0.531 5.001 4.470 0.000 0.000 0.278 493 S C 0.516 175.030 174.600 -0.142 0.000 1.333 493 S CA -0.052 57.928 58.200 -0.368 0.000 1.048 493 S CB 1.534 64.536 63.200 -0.330 0.000 0.900 493 S HN 0.662 nan 8.310 nan 0.000 0.505 494 R N 1.767 122.180 120.500 -0.145 0.000 2.489 494 R HA 0.358 4.698 4.340 0.000 0.000 0.287 494 R C 0.278 176.469 176.300 -0.182 0.000 1.053 494 R CA 0.030 55.963 56.100 -0.278 0.000 1.036 494 R CB 0.151 30.331 30.300 -0.199 0.000 0.966 494 R HN 0.887 nan 8.270 nan 0.000 0.432 495 A N 3.878 126.595 122.820 -0.172 0.000 2.322 495 A HA 0.457 4.777 4.320 0.000 0.000 0.269 495 A C -0.356 177.157 177.584 -0.118 0.000 1.094 495 A CA -0.570 51.421 52.037 -0.076 0.000 0.807 495 A CB 0.983 20.010 19.000 0.045 0.000 1.047 495 A HN 0.623 nan 8.150 nan 0.000 0.487 496 V N -0.534 119.305 119.914 -0.125 0.000 2.841 496 V HA 0.925 5.046 4.120 0.000 0.000 0.310 496 V C 0.385 176.325 176.094 -0.257 0.000 1.090 496 V CA 0.185 62.362 62.300 -0.204 0.000 0.930 496 V CB 0.704 32.438 31.823 -0.148 0.000 1.014 496 V HN 2.815 nan 8.190 nan 0.000 0.425 497 G N 2.572 111.046 108.800 -0.542 0.000 2.593 497 G HA2 -0.260 3.701 3.960 0.000 0.000 0.237 497 G HA3 -0.260 3.701 3.960 0.000 0.000 0.237 497 G C -0.682 173.925 174.900 -0.488 0.000 1.312 497 G CA 0.138 44.841 45.100 -0.662 0.000 0.896 497 G HN 1.448 nan 8.290 nan 0.000 0.574 498 W N 0.650 121.934 121.300 -0.027 0.000 2.356 498 W HA 0.528 5.189 4.660 0.000 0.000 0.311 498 W C 0.837 177.523 176.519 0.279 0.000 1.328 498 W CA 0.213 57.681 57.345 0.205 0.000 1.251 498 W CB 0.549 30.115 29.460 0.175 0.000 1.280 498 W HN 0.629 nan 8.180 nan 0.000 0.524 499 I N 0.470 121.358 120.570 0.531 0.000 2.785 499 I HA 0.521 4.691 4.170 0.000 0.000 0.302 499 I C -0.903 175.246 176.117 0.053 0.000 1.069 499 I CA -1.715 59.721 61.300 0.227 0.000 1.045 499 I CB 1.970 39.870 38.000 -0.168 0.000 1.236 499 I HN 0.223 nan 8.210 nan 0.000 0.429 500 K N 2.794 122.926 120.400 -0.447 0.000 2.293 500 K HA 0.441 4.761 4.320 0.000 0.000 0.267 500 K C -1.650 174.725 176.600 -0.375 0.000 1.010 500 K CA -0.312 55.505 56.287 -0.784 0.000 0.875 500 K CB 0.874 32.532 32.500 -1.403 0.000 1.106 500 K HN 0.871 nan 8.250 nan 0.000 0.450 501 D N 3.216 123.533 120.400 -0.140 0.000 2.629 501 D HA 0.197 4.837 4.640 0.000 0.000 0.250 501 D C -1.026 175.342 176.300 0.113 0.000 1.126 501 D CA -0.290 53.698 54.000 -0.020 0.000 0.852 501 D CB 0.745 41.501 40.800 -0.073 0.000 1.335 501 D HN 0.449 nan 8.370 nan 0.000 0.518 502 K N 3.668 124.099 120.400 0.051 0.000 3.257 502 K HA -0.201 4.119 4.320 0.000 0.000 0.270 502 K C -0.739 175.871 176.600 0.016 0.000 0.984 502 K CA 0.893 57.213 56.287 0.056 0.000 0.739 502 K CB -1.075 31.493 32.500 0.112 0.000 1.351 502 K HN 0.803 nan 8.250 nan 0.000 0.463 503 D N -1.365 118.998 120.400 -0.061 0.000 2.983 503 D HA -0.191 4.450 4.640 0.000 0.000 0.225 503 D C -0.184 176.052 176.300 -0.107 0.000 1.174 503 D CA 1.485 55.427 54.000 -0.097 0.000 0.831 503 D CB -0.383 40.386 40.800 -0.051 0.000 1.104 503 D HN 0.536 nan 8.370 nan 0.000 0.421 504 K N -0.665 119.667 120.400 -0.114 0.000 2.375 504 K HA 0.481 4.801 4.320 0.000 0.000 0.249 504 K C -0.626 175.816 176.600 -0.263 0.000 0.942 504 K CA -0.643 55.548 56.287 -0.160 0.000 0.806 504 K CB 1.548 33.944 32.500 -0.173 0.000 1.227 504 K HN -0.103 nan 8.250 nan 0.000 0.430 505 W N 1.668 122.894 121.300 -0.122 0.000 2.390 505 W HA 0.349 5.009 4.660 0.000 0.000 0.312 505 W C -0.573 175.959 176.519 0.021 0.000 1.123 505 W CA -0.233 57.166 57.345 0.090 0.000 1.202 505 W CB 0.820 30.390 29.460 0.183 0.000 1.251 505 W HN 0.426 nan 8.180 nan 0.000 0.511 506 Y N 2.704 123.435 120.300 0.718 0.000 2.462 506 Y HA 0.429 4.979 4.550 0.000 0.000 0.346 506 Y C -0.813 175.247 175.900 0.267 0.000 0.976 506 Y CA -1.422 56.953 58.100 0.460 0.000 1.044 506 Y CB 1.465 40.138 38.460 0.355 0.000 1.230 506 Y HN 0.206 nan 8.280 nan 0.000 0.455 507 F N 4.461 124.329 119.950 -0.136 0.000 2.388 507 F HA 0.621 5.149 4.527 0.000 0.000 0.358 507 F C -1.310 174.338 175.800 -0.253 0.000 1.122 507 F CA -0.910 56.725 58.000 -0.610 0.000 1.056 507 F CB 0.453 38.737 39.000 -1.194 0.000 1.155 507 F HN 0.329 nan 8.300 nan 0.000 0.461 508 L N 6.844 127.623 121.223 -0.739 0.000 2.289 508 L HA 0.423 4.763 4.340 0.000 0.000 0.285 508 L C 0.210 176.615 176.870 -0.775 0.000 1.049 508 L CA -0.823 53.705 54.840 -0.519 0.000 0.804 508 L CB 1.153 43.029 42.059 -0.306 0.000 1.195 508 L HN 0.545 nan 8.230 nan 0.000 0.428 509 K N 1.848 122.016 120.400 -0.386 0.000 2.132 509 K HA 0.105 4.425 4.320 0.000 0.000 0.240 509 K C 0.845 177.322 176.600 -0.206 0.000 1.036 509 K CA -0.752 55.398 56.287 -0.227 0.000 0.888 509 K CB 0.664 33.124 32.500 -0.067 0.000 1.071 509 K HN 0.499 nan 8.250 nan 0.000 0.502 510 E N 1.464 121.600 120.200 -0.107 0.000 2.108 510 E HA -0.251 4.099 4.350 0.000 0.000 0.203 510 E C 1.136 177.686 176.600 -0.083 0.000 1.022 510 E CA 1.829 58.182 56.400 -0.078 0.000 0.823 510 E CB -0.407 29.274 29.700 -0.031 0.000 0.744 510 E HN 0.596 nan 8.360 nan 0.000 0.456 511 N N -0.358 118.296 118.700 -0.076 0.000 2.362 511 N HA 0.068 4.809 4.740 0.000 0.000 0.204 511 N C 1.130 176.614 175.510 -0.042 0.000 1.166 511 N CA 0.829 53.843 53.050 -0.060 0.000 0.831 511 N CB 0.383 38.855 38.487 -0.026 0.000 1.008 511 N HN 0.226 nan 8.380 nan 0.000 0.472 512 G N -0.527 108.210 108.800 -0.104 0.000 2.212 512 G HA2 -0.340 3.620 3.960 0.000 0.000 0.266 512 G HA3 -0.340 3.620 3.960 0.000 0.000 0.266 512 G C -0.224 174.491 174.900 -0.309 0.000 0.978 512 G CA 0.290 45.330 45.100 -0.100 0.000 0.632 512 G HN 0.534 nan 8.290 nan 0.000 0.537 513 Q N -0.226 119.323 119.800 -0.418 0.000 2.327 513 Q HA 0.558 4.899 4.340 0.000 0.000 0.254 513 Q C 0.321 176.155 176.000 -0.276 0.000 0.952 513 Q CA -0.692 54.755 55.803 -0.593 0.000 0.884 513 Q CB 1.580 30.073 28.738 -0.408 0.000 1.224 513 Q HN 0.391 nan 8.270 nan 0.000 0.422 514 L N 3.554 124.676 121.223 -0.168 0.000 2.410 514 L HA 0.144 4.484 4.340 0.000 0.000 0.273 514 L C -0.909 175.977 176.870 0.027 0.000 1.144 514 L CA -0.061 54.791 54.840 0.019 0.000 0.863 514 L CB 0.319 42.477 42.059 0.165 0.000 1.140 514 L HN 0.555 nan 8.230 nan 0.000 0.463 515 L N 7.424 128.688 121.223 0.068 0.000 2.410 515 L HA 0.491 4.832 4.340 0.000 0.000 0.273 515 L C -0.400 176.520 176.870 0.083 0.000 1.144 515 L CA 0.206 55.096 54.840 0.083 0.000 0.863 515 L CB 0.731 42.872 42.059 0.137 0.000 1.140 515 L HN 0.563 nan 8.230 nan 0.000 0.463 516 V N 2.129 122.078 119.914 0.059 0.000 2.914 516 V HA 0.589 4.709 4.120 0.000 0.000 0.314 516 V C -0.281 175.839 176.094 0.043 0.000 1.084 516 V CA -1.086 61.247 62.300 0.055 0.000 0.963 516 V CB 1.771 33.623 31.823 0.047 0.000 1.025 516 V HN 0.872 nan 8.190 nan 0.000 0.432 517 N N 2.068 120.794 118.700 0.043 0.000 2.669 517 N HA -0.107 4.633 4.740 0.000 0.000 0.266 517 N C 0.152 175.681 175.510 0.031 0.000 1.024 517 N CA 1.537 54.608 53.050 0.036 0.000 0.766 517 N CB -0.942 37.561 38.487 0.026 0.000 0.898 517 N HN 1.732 nan 8.380 nan 0.000 0.548 518 G N -0.633 108.189 108.800 0.037 0.000 2.428 518 G HA2 0.480 4.440 3.960 0.000 0.000 0.304 518 G HA3 0.480 4.440 3.960 0.000 0.000 0.304 518 G C -1.514 173.398 174.900 0.019 0.000 1.303 518 G CA -0.833 44.279 45.100 0.020 0.000 0.825 518 G HN 0.101 nan 8.290 nan 0.000 0.484 519 K N 0.737 121.127 120.400 -0.016 0.000 2.182 519 K HA 0.611 4.932 4.320 0.000 0.000 0.262 519 K C 0.550 177.070 176.600 -0.133 0.000 0.957 519 K CA -0.444 55.819 56.287 -0.040 0.000 0.842 519 K CB 1.728 34.203 32.500 -0.042 0.000 1.099 519 K HN 0.764 nan 8.250 nan 0.000 0.438 520 T N -0.435 114.004 114.554 -0.191 0.000 2.788 520 T HA 0.173 4.523 4.350 0.000 0.000 0.287 520 T C -1.736 172.736 174.700 -0.380 0.000 1.007 520 T CA -1.555 60.257 62.100 -0.479 0.000 1.005 520 T CB 0.711 69.272 68.868 -0.513 0.000 1.012 520 T HN 0.251 nan 8.240 nan 0.000 0.530 521 P HA -0.085 nan 4.420 nan 0.000 0.217 521 P C 0.765 177.945 177.300 -0.200 0.000 1.148 521 P CA 1.144 64.089 63.100 -0.259 0.000 0.828 521 P CB -0.052 31.522 31.700 -0.211 0.000 0.783 522 E N -2.109 117.956 120.200 -0.225 0.000 2.479 522 E HA 0.290 4.640 4.350 0.000 0.000 0.193 522 E C 1.339 177.700 176.600 -0.399 0.000 1.049 522 E CA 0.612 56.842 56.400 -0.283 0.000 0.870 522 E CB -0.525 28.988 29.700 -0.312 0.000 0.944 522 E HN 0.149 nan 8.360 nan 0.000 0.492 523 G N 0.081 108.697 108.800 -0.306 0.000 2.141 523 G HA2 -0.302 3.658 3.960 0.000 0.000 0.231 523 G HA3 -0.302 3.658 3.960 0.000 0.000 0.231 523 G C -0.232 174.551 174.900 -0.195 0.000 0.984 523 G CA -0.373 44.584 45.100 -0.238 0.000 0.660 523 G HN 0.301 nan 8.290 nan 0.000 0.525 524 Y N 0.760 121.032 120.300 -0.046 0.000 2.314 524 Y HA 0.485 5.036 4.550 0.000 0.000 0.334 524 Y C 1.345 177.307 175.900 0.103 0.000 1.266 524 Y CA 0.364 58.491 58.100 0.044 0.000 1.391 524 Y CB 0.937 39.288 38.460 -0.181 0.000 1.306 524 Y HN 0.088 nan 8.280 nan 0.000 0.558 525 T N 2.647 117.459 114.554 0.431 0.000 2.824 525 T HA 0.503 4.853 4.350 0.000 0.000 0.280 525 T C -0.782 174.124 174.700 0.344 0.000 0.995 525 T CA -0.806 61.461 62.100 0.279 0.000 1.009 525 T CB 0.953 69.935 68.868 0.190 0.000 0.955 525 T HN 0.492 nan 8.240 nan 0.000 0.452 526 V N 0.406 120.452 119.914 0.220 0.000 2.628 526 V HA 0.745 4.865 4.120 0.000 0.000 0.306 526 V C -0.134 176.030 176.094 0.116 0.000 1.045 526 V CA -1.273 61.149 62.300 0.203 0.000 0.905 526 V CB 1.587 33.525 31.823 0.192 0.000 0.997 526 V HN 0.875 nan 8.190 nan 0.000 0.436 527 D N 3.024 123.476 120.400 0.087 0.000 2.376 527 D HA 0.167 4.808 4.640 0.000 0.000 0.268 527 D C 1.533 177.851 176.300 0.031 0.000 1.252 527 D CA 0.303 54.329 54.000 0.043 0.000 1.041 527 D CB 0.289 41.099 40.800 0.016 0.000 1.109 527 D HN 0.761 nan 8.370 nan 0.000 0.552 528 S N -1.514 114.190 115.700 0.008 0.000 2.447 528 S HA -0.109 4.361 4.470 0.000 0.000 0.233 528 S C 1.607 176.186 174.600 -0.034 0.000 1.006 528 S CA 0.785 58.983 58.200 -0.003 0.000 0.957 528 S CB -0.572 62.624 63.200 -0.008 0.000 0.773 528 S HN 0.353 nan 8.310 nan 0.000 0.507 529 S N 0.258 115.926 115.700 -0.055 0.000 2.575 529 S HA 0.454 4.924 4.470 0.000 0.000 0.215 529 S C 1.460 176.016 174.600 -0.073 0.000 0.966 529 S CA 0.357 58.471 58.200 -0.143 0.000 0.911 529 S CB 0.022 63.142 63.200 -0.132 0.000 0.780 529 S HN 1.043 nan 8.310 nan 0.000 0.514 530 G N 1.375 110.201 108.800 0.044 0.000 2.179 530 G HA2 -0.232 3.728 3.960 0.000 0.000 0.260 530 G HA3 -0.232 3.728 3.960 0.000 0.000 0.260 530 G C 0.199 175.237 174.900 0.230 0.000 0.977 530 G CA -0.013 45.186 45.100 0.165 0.000 0.641 530 G HN 0.841 nan 8.290 nan 0.000 0.533 531 A N -0.252 122.619 122.820 0.085 0.000 2.440 531 A HA 0.478 4.798 4.320 0.000 0.000 0.251 531 A C 0.248 177.875 177.584 0.072 0.000 1.089 531 A CA 0.198 52.121 52.037 -0.191 0.000 0.779 531 A CB 0.226 19.106 19.000 -0.200 0.000 1.022 531 A HN 1.318 nan 8.150 nan 0.000 0.492 532 W N 3.975 125.238 121.300 -0.061 0.000 2.368 532 W HA 0.383 5.043 4.660 0.000 0.000 0.316 532 W C -0.749 175.753 176.519 -0.028 0.000 1.375 532 W CA -0.782 56.591 57.345 0.047 0.000 1.261 532 W CB 0.006 29.517 29.460 0.085 0.000 1.298 532 W HN 0.493 nan 8.180 nan 0.000 0.539 533 L N 8.788 130.018 121.223 0.011 0.000 2.385 533 L HA 0.010 4.351 4.340 0.000 0.000 0.285 533 L C 1.201 177.717 176.870 -0.589 0.000 1.125 533 L CA -0.548 54.161 54.840 -0.218 0.000 0.890 533 L CB 0.196 42.234 42.059 -0.036 0.000 1.251 533 L HN 0.382 nan 8.230 nan 0.000 0.445 534 V N 1.092 120.448 119.914 -0.931 0.000 2.490 534 V HA -0.237 3.883 4.120 0.000 0.000 0.250 534 V C 1.569 177.345 176.094 -0.530 0.000 1.061 534 V CA 1.629 63.218 62.300 -1.185 0.000 1.064 534 V CB -0.386 30.847 31.823 -0.983 0.000 0.670 534 V HN 0.739 nan 8.190 nan 0.000 0.461 535 D N -0.163 120.048 120.400 -0.316 0.000 2.234 535 D HA 0.003 4.644 4.640 0.000 0.000 0.205 535 D C 0.848 177.101 176.300 -0.079 0.000 0.962 535 D CA 0.435 54.337 54.000 -0.163 0.000 0.855 535 D CB -0.143 40.583 40.800 -0.124 0.000 0.951 535 D HN 0.311 nan 8.370 nan 0.000 0.500 536 V N 1.297 121.179 119.914 -0.054 0.000 2.521 536 V HA 0.030 4.150 4.120 0.000 0.000 0.286 536 V C 0.859 177.022 176.094 0.115 0.000 1.034 536 V CA -0.256 62.065 62.300 0.036 0.000 1.045 536 V CB 1.193 33.057 31.823 0.068 0.000 0.974 536 V HN -0.003 nan 8.190 nan 0.000 0.480 537 S N 4.426 120.182 115.700 0.092 0.000 2.562 537 S HA 0.260 4.730 4.470 0.000 0.000 0.281 537 S C 0.157 174.844 174.600 0.144 0.000 1.333 537 S CA -0.477 57.792 58.200 0.114 0.000 1.052 537 S CB 0.166 63.400 63.200 0.057 0.000 0.884 537 S HN 0.605 nan 8.310 nan 0.000 0.506 538 I N 3.589 124.251 120.570 0.153 0.000 2.826 538 I HA -0.009 4.161 4.170 0.000 0.000 0.295 538 I C 0.363 176.458 176.117 -0.036 0.000 1.213 538 I CA 0.827 62.128 61.300 0.001 0.000 1.436 538 I CB 0.181 38.093 38.000 -0.147 0.000 1.348 538 I HN 0.630 nan 8.210 nan 0.000 0.570 539 E N 6.855 127.017 120.200 -0.063 0.000 2.281 539 E HA 0.173 4.524 4.350 0.000 0.000 0.266 539 E C -0.577 175.978 176.600 -0.075 0.000 0.893 539 E CA -0.646 55.725 56.400 -0.049 0.000 0.798 539 E CB 1.466 31.158 29.700 -0.012 0.000 1.245 539 E HN 0.472 nan 8.360 nan 0.000 0.410 540 K N 2.426 122.780 120.400 -0.077 0.000 2.352 540 K HA 0.343 4.663 4.320 0.000 0.000 0.194 540 K C -0.140 176.428 176.600 -0.053 0.000 1.038 540 K CA 1.109 57.350 56.287 -0.078 0.000 1.023 540 K CB 0.785 33.233 32.500 -0.086 0.000 0.840 540 K HN 0.596 nan 8.250 nan 0.000 0.519 541 S N 0.000 115.675 115.700 -0.042 0.000 2.498 541 S HA 0.000 4.470 4.470 0.000 0.000 0.327 541 S CA 0.000 nan 58.200 nan 0.000 1.107 541 S CB 0.000 nan 63.200 nan 0.000 0.593 541 S HN 0.000 nan 8.310 nan 0.000 0.517