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 1ne7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLIILEHYS QASEWAAKYI RNRIIQFNPG PEKYFTLGLP TGSTPLGCYK DATA SEQUENCE KLIEYYKNGD LSFKYVKTFN MDEYVGLPRD HPESYHSFMW NNFFKHIDIH DATA SEQUENCE PENTHILDGN AVDLQAECDA FEEKIKAAGG IELFVGGIGP DGHIAFNEPG DATA SEQUENCE SSLVSRTRVK TLAMDTILAN ARFFDGELTK VPTMALTVGV GTVMDAREVM DATA SEQUENCE ILITGAHKAF ALYKAIEEGV NHMWTVSAFQ QHPRTVFVCD EDATLELKVK DATA SEQUENCE TVKYFKGLML VHNKLVDPLY SIKE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.421 176.300 0.202 0.000 1.140 1 M CA 0.000 55.434 55.300 0.223 0.000 0.988 1 M CB 0.000 32.743 32.600 0.239 0.000 1.302 2 K N 1.886 122.314 120.400 0.046 0.000 2.339 2 K HA 0.641 4.984 4.320 0.037 0.000 0.264 2 K C -1.735 174.677 176.600 -0.315 0.000 0.986 2 K CA -0.759 55.454 56.287 -0.123 0.000 0.866 2 K CB 2.174 34.465 32.500 -0.348 0.000 1.103 2 K HN 0.619 nan 8.250 nan 0.000 0.441 3 L N 5.573 126.415 121.223 -0.635 0.000 2.276 3 L HA 0.387 4.749 4.340 0.037 0.000 0.286 3 L C -1.004 175.628 176.870 -0.396 0.000 1.024 3 L CA -0.530 53.917 54.840 -0.656 0.000 0.826 3 L CB 0.636 41.967 42.059 -1.214 0.000 1.211 3 L HN 0.454 nan 8.230 nan 0.000 0.422 4 I N 6.733 127.050 120.570 -0.422 0.000 2.331 4 I HA 0.343 4.535 4.170 0.037 0.000 0.292 4 I C -0.039 175.847 176.117 -0.385 0.000 0.998 4 I CA -0.316 60.673 61.300 -0.520 0.000 1.267 4 I CB 1.099 38.447 38.000 -1.086 0.000 1.386 4 I HN 0.533 nan 8.210 nan 0.000 0.476 5 I N 6.636 127.046 120.570 -0.266 0.000 2.410 5 I HA 0.376 4.568 4.170 0.037 0.000 0.286 5 I C -0.538 175.485 176.117 -0.157 0.000 1.009 5 I CA -0.586 60.608 61.300 -0.176 0.000 1.111 5 I CB 1.803 39.750 38.000 -0.089 0.000 1.262 5 I HN 0.185 nan 8.210 nan 0.000 0.443 6 L N 5.007 126.146 121.223 -0.141 0.000 2.313 6 L HA 0.399 4.761 4.340 0.037 0.000 0.268 6 L C 1.280 178.088 176.870 -0.103 0.000 1.010 6 L CA -0.235 54.548 54.840 -0.094 0.000 0.814 6 L CB 1.436 43.461 42.059 -0.058 0.000 1.304 6 L HN 0.667 nan 8.230 nan 0.000 0.441 7 E N 0.205 120.323 120.200 -0.137 0.000 2.028 7 E HA -0.096 4.276 4.350 0.037 0.000 0.191 7 E C -0.173 176.153 176.600 -0.455 0.000 0.988 7 E CA 1.100 57.304 56.400 -0.326 0.000 0.799 7 E CB 0.369 29.818 29.700 -0.418 0.000 0.755 7 E HN 0.509 nan 8.360 nan 0.000 0.447 8 H N -2.579 116.522 119.070 0.051 0.000 2.812 8 H HA 0.035 4.613 4.556 0.037 0.000 0.355 8 H C 0.123 175.510 175.328 0.098 0.000 1.207 8 H CA -0.419 55.680 56.048 0.086 0.000 1.217 8 H CB 0.363 30.181 29.762 0.093 0.000 1.874 8 H HN 0.083 nan 8.280 nan 0.000 0.581 9 Y N 1.921 122.335 120.300 0.190 0.000 2.128 9 Y HA -0.328 4.245 4.550 0.038 0.000 0.284 9 Y C 2.530 178.492 175.900 0.103 0.000 1.154 9 Y CA 2.689 60.858 58.100 0.115 0.000 1.149 9 Y CB -0.228 38.292 38.460 0.100 0.000 0.976 9 Y HN 0.618 nan 8.280 nan 0.000 0.505 10 S N -0.314 115.457 115.700 0.119 0.000 2.370 10 S HA -0.305 4.187 4.470 0.037 0.000 0.226 10 S C 1.874 176.460 174.600 -0.022 0.000 1.033 10 S CA 1.650 59.859 58.200 0.016 0.000 1.011 10 S CB -0.759 62.512 63.200 0.118 0.000 0.852 10 S HN 0.716 nan 8.310 nan 0.000 0.457 11 Q N 1.053 120.885 119.800 0.054 0.000 2.079 11 Q HA 0.086 4.448 4.340 0.037 0.000 0.200 11 Q C 2.661 178.694 176.000 0.054 0.000 0.974 11 Q CA 1.319 57.166 55.803 0.073 0.000 0.840 11 Q CB -0.509 28.284 28.738 0.093 0.000 0.898 11 Q HN 0.773 nan 8.270 nan 0.000 0.430 12 A N 0.447 123.251 122.820 -0.028 0.000 1.873 12 A HA -0.174 4.168 4.320 0.037 0.000 0.215 12 A C 2.267 179.811 177.584 -0.066 0.000 1.186 12 A CA 1.680 53.688 52.037 -0.048 0.000 0.616 12 A CB -0.547 18.393 19.000 -0.101 0.000 0.823 12 A HN 0.254 nan 8.150 nan 0.000 0.442 13 S N -0.562 114.980 115.700 -0.264 0.000 2.359 13 S HA -0.215 4.278 4.470 0.037 0.000 0.224 13 S C 1.974 176.527 174.600 -0.078 0.000 1.035 13 S CA 1.556 59.589 58.200 -0.277 0.000 1.018 13 S CB -0.325 62.585 63.200 -0.484 0.000 0.876 13 S HN 0.767 nan 8.310 nan 0.000 0.448 14 E N -0.314 119.878 120.200 -0.013 0.000 2.077 14 E HA -0.210 4.162 4.350 0.037 0.000 0.193 14 E C 1.876 178.567 176.600 0.152 0.000 0.989 14 E CA 1.094 57.539 56.400 0.075 0.000 0.800 14 E CB -0.241 29.516 29.700 0.095 0.000 0.746 14 E HN 0.675 nan 8.360 nan 0.000 0.452 15 W N 0.950 122.257 121.300 0.012 0.000 2.355 15 W HA -0.185 4.495 4.660 0.033 0.000 0.309 15 W C 2.333 178.890 176.519 0.064 0.000 1.206 15 W CA 2.349 59.715 57.345 0.036 0.000 1.284 15 W CB -0.298 29.159 29.460 -0.005 0.000 1.145 15 W HN 0.219 nan 8.180 nan 0.000 0.502 16 A N 0.254 123.314 122.820 0.400 0.000 1.933 16 A HA -0.088 4.255 4.320 0.037 0.000 0.218 16 A C 2.006 179.691 177.584 0.169 0.000 1.175 16 A CA 2.338 54.558 52.037 0.304 0.000 0.628 16 A CB -1.458 17.625 19.000 0.138 0.000 0.814 16 A HN 0.359 nan 8.150 nan 0.000 0.444 17 A N -0.142 122.743 122.820 0.107 0.000 1.898 17 A HA -0.141 4.202 4.320 0.037 0.000 0.216 17 A C 2.110 179.836 177.584 0.238 0.000 1.181 17 A CA 1.739 53.851 52.037 0.126 0.000 0.620 17 A CB -0.422 18.597 19.000 0.032 0.000 0.819 17 A HN 0.530 nan 8.150 nan 0.000 0.442 18 K N -1.786 118.717 120.400 0.172 0.000 2.097 18 K HA -0.167 4.175 4.320 0.037 0.000 0.206 18 K C 1.978 178.530 176.600 -0.079 0.000 1.049 18 K CA 1.673 57.971 56.287 0.019 0.000 0.933 18 K CB -0.367 32.039 32.500 -0.156 0.000 0.717 18 K HN 0.579 nan 8.250 nan 0.000 0.442 19 Y N 1.766 121.896 120.300 -0.283 0.000 2.145 19 Y HA -0.175 4.395 4.550 0.033 0.000 0.286 19 Y C 1.877 177.737 175.900 -0.067 0.000 1.145 19 Y CA 1.195 59.138 58.100 -0.262 0.000 1.148 19 Y CB -0.234 38.059 38.460 -0.279 0.000 0.981 19 Y HN -0.064 nan 8.280 nan 0.000 0.507 20 I N -0.061 120.504 120.570 -0.009 0.000 2.208 20 I HA -0.349 3.843 4.170 0.037 0.000 0.245 20 I C 2.709 178.734 176.117 -0.153 0.000 1.097 20 I CA 1.785 63.048 61.300 -0.061 0.000 1.363 20 I CB -0.467 37.584 38.000 0.084 0.000 1.051 20 I HN 0.159 nan 8.210 nan 0.000 0.413 21 R N 1.211 121.679 120.500 -0.053 0.000 2.080 21 R HA -0.213 4.150 4.340 0.037 0.000 0.236 21 R C 2.150 178.357 176.300 -0.155 0.000 1.137 21 R CA 2.130 58.181 56.100 -0.082 0.000 0.943 21 R CB -0.231 30.077 30.300 0.012 0.000 0.846 21 R HN 0.286 nan 8.270 nan 0.000 0.431 22 N N 0.342 118.958 118.700 -0.140 0.000 2.120 22 N HA -0.128 4.634 4.740 0.037 0.000 0.188 22 N C 1.731 177.143 175.510 -0.162 0.000 1.024 22 N CA 1.096 54.093 53.050 -0.087 0.000 0.852 22 N CB -0.216 38.256 38.487 -0.026 0.000 1.003 22 N HN 0.214 nan 8.380 nan 0.000 0.424 23 R N 0.632 120.964 120.500 -0.280 0.000 2.081 23 R HA 0.016 4.379 4.340 0.037 0.000 0.235 23 R C 2.274 178.497 176.300 -0.129 0.000 1.131 23 R CA 0.644 56.633 56.100 -0.184 0.000 0.960 23 R CB -0.769 29.399 30.300 -0.221 0.000 0.856 23 R HN 0.348 nan 8.270 nan 0.000 0.436 24 I N 0.550 120.842 120.570 -0.464 0.000 2.202 24 I HA -0.265 3.927 4.170 0.037 0.000 0.242 24 I C 2.382 178.378 176.117 -0.202 0.000 1.091 24 I CA 1.248 62.155 61.300 -0.654 0.000 1.368 24 I CB -0.277 37.247 38.000 -0.793 0.000 1.058 24 I HN 0.050 nan 8.210 nan 0.000 0.410 25 I N 0.282 120.747 120.570 -0.176 0.000 2.179 25 I HA -0.326 3.866 4.170 0.037 0.000 0.242 25 I C 2.535 178.604 176.117 -0.082 0.000 1.088 25 I CA 1.569 62.807 61.300 -0.104 0.000 1.357 25 I CB -0.448 37.499 38.000 -0.088 0.000 1.051 25 I HN 0.313 nan 8.210 nan 0.000 0.409 26 Q N -0.242 119.494 119.800 -0.107 0.000 2.224 26 Q HA -0.198 4.164 4.340 0.037 0.000 0.203 26 Q C 2.126 178.128 176.000 0.004 0.000 0.970 26 Q CA 1.385 57.109 55.803 -0.132 0.000 0.865 26 Q CB -0.114 28.513 28.738 -0.185 0.000 0.922 26 Q HN 0.486 nan 8.270 nan 0.000 0.445 27 F N 1.744 121.680 119.950 -0.025 0.000 2.259 27 F HA -0.107 4.423 4.527 0.005 0.000 0.298 27 F C 0.529 176.341 175.800 0.021 0.000 1.088 27 F CA 0.938 58.979 58.000 0.069 0.000 1.358 27 F CB 0.120 39.302 39.000 0.303 0.000 1.040 27 F HN 0.084 nan 8.300 nan 0.000 0.505 28 N N 0.596 119.411 118.700 0.192 0.000 2.641 28 N HA -0.152 4.610 4.740 0.037 0.000 0.267 28 N C -2.737 172.843 175.510 0.116 0.000 1.087 28 N CA 0.461 53.553 53.050 0.071 0.000 0.731 28 N CB -0.848 37.608 38.487 -0.051 0.000 0.886 28 N HN 0.178 nan 8.380 nan 0.000 0.547 29 P HA 0.398 nan 4.420 nan 0.000 0.272 29 P C 0.505 177.720 177.300 -0.140 0.000 1.230 29 P CA 0.073 63.328 63.100 0.259 0.000 0.788 29 P CB 1.307 33.221 31.700 0.357 0.000 0.949 30 G N 0.345 108.897 108.800 -0.413 0.000 2.749 30 G HA2 0.436 4.419 3.960 0.037 0.000 0.300 30 G HA3 0.436 4.419 3.960 0.037 0.000 0.300 30 G C -2.512 171.767 174.900 -1.036 0.000 1.352 30 G CA -1.045 43.433 45.100 -1.037 0.000 0.789 30 G HN 0.069 nan 8.290 nan 0.000 0.509 31 P HA -0.056 nan 4.420 nan 0.000 0.217 31 P C 0.986 178.328 177.300 0.070 0.000 1.148 31 P CA 1.218 64.208 63.100 -0.183 0.000 0.828 31 P CB 0.377 32.040 31.700 -0.062 0.000 0.783 32 E N -1.634 118.554 120.200 -0.021 0.000 2.501 32 E HA 0.126 4.499 4.350 0.037 0.000 0.201 32 E C 0.425 177.087 176.600 0.103 0.000 1.016 32 E CA 0.135 56.580 56.400 0.074 0.000 0.920 32 E CB 0.455 30.166 29.700 0.020 0.000 1.023 32 E HN 0.238 nan 8.360 nan 0.000 0.474 33 K N 0.671 121.125 120.400 0.091 0.000 2.984 33 K HA 0.161 4.503 4.320 0.037 0.000 0.211 33 K C -1.319 175.459 176.600 0.298 0.000 1.174 33 K CA -0.300 56.095 56.287 0.180 0.000 0.978 33 K CB 0.274 32.808 32.500 0.058 0.000 1.212 33 K HN -0.217 nan 8.250 nan 0.000 0.589 34 Y N 0.805 121.252 120.300 0.246 0.000 2.314 34 Y HA 0.174 4.743 4.550 0.031 0.000 0.334 34 Y C 0.117 176.140 175.900 0.204 0.000 1.266 34 Y CA -0.095 58.166 58.100 0.269 0.000 1.391 34 Y CB 0.549 39.132 38.460 0.205 0.000 1.306 34 Y HN 0.348 nan 8.280 nan 0.000 0.558 35 F N 2.731 122.719 119.950 0.064 0.000 2.385 35 F HA 0.336 4.898 4.527 0.058 0.000 0.360 35 F C 0.017 175.776 175.800 -0.068 0.000 1.122 35 F CA -0.861 56.910 58.000 -0.383 0.000 1.090 35 F CB 0.532 39.248 39.000 -0.474 0.000 1.150 35 F HN 0.469 nan 8.300 nan 0.000 0.472 36 T N 5.800 120.203 114.554 -0.252 0.000 2.743 36 T HA 0.463 4.835 4.350 0.037 0.000 0.293 36 T C -0.658 174.031 174.700 -0.019 0.000 0.945 36 T CA -0.718 61.392 62.100 0.017 0.000 1.030 36 T CB 1.151 70.036 68.868 0.028 0.000 0.912 36 T HN 0.631 nan 8.240 nan 0.000 0.483 37 L N 3.358 124.712 121.223 0.217 0.000 2.325 37 L HA 0.644 5.006 4.340 0.037 0.000 0.281 37 L C 0.598 177.477 176.870 0.015 0.000 1.004 37 L CA -0.882 54.079 54.840 0.202 0.000 0.823 37 L CB 1.374 43.671 42.059 0.398 0.000 1.236 37 L HN 1.001 nan 8.230 nan 0.000 0.415 38 G N 5.273 113.849 108.800 -0.374 0.000 2.372 38 G HA2 0.606 4.589 3.960 0.037 0.000 0.283 38 G HA3 0.606 4.589 3.960 0.037 0.000 0.283 38 G C -0.892 173.787 174.900 -0.368 0.000 1.177 38 G CA -0.359 44.099 45.100 -1.069 0.000 0.842 38 G HN 0.466 nan 8.290 nan 0.000 0.503 39 L N 3.401 124.608 121.223 -0.027 0.000 2.371 39 L HA 0.614 4.976 4.340 0.037 0.000 0.262 39 L C -2.256 174.737 176.870 0.206 0.000 1.006 39 L CA -2.046 52.900 54.840 0.177 0.000 0.818 39 L CB 3.422 45.638 42.059 0.262 0.000 1.354 39 L HN 0.383 nan 8.230 nan 0.000 0.415 40 P HA 0.469 nan 4.420 nan 0.000 0.290 40 P C -1.402 175.819 177.300 -0.132 0.000 1.302 40 P CA -0.438 62.646 63.100 -0.028 0.000 0.893 40 P CB 2.425 34.095 31.700 -0.050 0.000 1.272 41 T N -4.211 110.058 114.554 -0.475 0.000 2.858 41 T HA 0.819 5.191 4.350 0.037 0.000 0.285 41 T C 0.147 174.345 174.700 -0.837 0.000 1.052 41 T CA -0.351 61.152 62.100 -0.995 0.000 1.009 41 T CB 0.934 68.767 68.868 -1.726 0.000 1.241 41 T HN 0.856 nan 8.240 nan 0.000 0.542 42 G N 0.082 108.221 108.800 -1.102 0.000 2.479 42 G HA2 0.142 4.125 3.960 0.037 0.000 0.686 42 G HA3 0.142 4.125 3.960 0.037 0.000 0.686 42 G C 0.574 175.517 174.900 0.071 0.000 1.295 42 G CA 0.467 45.353 45.100 -0.357 0.000 0.922 42 G HN 1.759 nan 8.290 nan 0.000 0.582 43 S N -1.434 114.370 115.700 0.174 0.000 2.428 43 S HA -0.039 4.454 4.470 0.037 0.000 0.230 43 S C 2.201 176.922 174.600 0.203 0.000 1.014 43 S CA 2.353 60.684 58.200 0.219 0.000 0.957 43 S CB -0.358 62.955 63.200 0.188 0.000 0.784 43 S HN 1.098 nan 8.310 nan 0.000 0.499 44 T N 3.531 118.195 114.554 0.184 0.000 2.652 44 T HA -0.006 4.367 4.350 0.037 0.000 0.267 44 T C -0.568 174.262 174.700 0.215 0.000 1.039 44 T CA 1.643 63.892 62.100 0.248 0.000 1.153 44 T CB -1.223 67.740 68.868 0.159 0.000 0.863 44 T HN 0.524 nan 8.240 nan 0.000 0.428 45 P HA 0.155 nan 4.420 nan 0.000 0.245 45 P C 1.512 178.727 177.300 -0.143 0.000 1.206 45 P CA 0.294 63.298 63.100 -0.159 0.000 0.781 45 P CB -0.060 31.453 31.700 -0.312 0.000 0.994 46 L N 1.288 122.626 121.223 0.191 0.000 2.042 46 L HA -0.055 4.308 4.340 0.037 0.000 0.210 46 L C 2.495 179.449 176.870 0.140 0.000 1.076 46 L CA 2.389 57.383 54.840 0.257 0.000 0.749 46 L CB -1.656 40.560 42.059 0.261 0.000 0.893 46 L HN -0.008 nan 8.230 nan 0.000 0.432 47 G N -1.670 107.246 108.800 0.192 0.000 2.422 47 G HA2 -0.339 3.643 3.960 0.037 0.000 0.218 47 G HA3 -0.339 3.643 3.960 0.037 0.000 0.218 47 G C 1.834 176.687 174.900 -0.080 0.000 1.146 47 G CA 0.942 46.099 45.100 0.095 0.000 0.769 47 G HN 0.567 nan 8.290 nan 0.000 0.547 48 C N -0.365 118.823 119.300 -0.186 0.000 2.453 48 C HA 0.014 4.496 4.460 0.037 0.000 0.277 48 C C 2.503 177.337 174.990 -0.260 0.000 1.262 48 C CA 0.982 59.845 59.018 -0.260 0.000 1.718 48 C CB -1.136 26.382 27.740 -0.369 0.000 2.031 48 C HN 0.566 nan 8.230 nan 0.000 0.480 49 Y N 0.897 121.058 120.300 -0.230 0.000 2.181 49 Y HA -0.173 4.398 4.550 0.036 0.000 0.288 49 Y C 2.685 178.502 175.900 -0.138 0.000 1.146 49 Y CA 1.796 59.673 58.100 -0.371 0.000 1.164 49 Y CB -0.243 37.942 38.460 -0.459 0.000 0.982 49 Y HN 0.344 nan 8.280 nan 0.000 0.515 50 K N 0.072 120.496 120.400 0.040 0.000 2.063 50 K HA -0.185 4.158 4.320 0.037 0.000 0.208 50 K C 2.072 178.624 176.600 -0.080 0.000 1.048 50 K CA 1.204 57.485 56.287 -0.009 0.000 0.928 50 K CB -0.089 32.404 32.500 -0.012 0.000 0.713 50 K HN 0.056 nan 8.250 nan 0.000 0.442 51 K N 1.033 121.333 120.400 -0.166 0.000 2.097 51 K HA -0.052 4.290 4.320 0.037 0.000 0.205 51 K C 2.109 178.310 176.600 -0.665 0.000 1.050 51 K CA 1.028 57.066 56.287 -0.415 0.000 0.938 51 K CB -0.272 31.989 32.500 -0.399 0.000 0.718 51 K HN 0.169 nan 8.250 nan 0.000 0.442 52 L N 0.442 121.511 121.223 -0.256 0.000 2.083 52 L HA -0.148 4.214 4.340 0.037 0.000 0.209 52 L C 2.357 179.383 176.870 0.260 0.000 1.083 52 L CA 0.958 55.844 54.840 0.077 0.000 0.752 52 L CB -0.371 41.944 42.059 0.427 0.000 0.899 52 L HN 0.098 nan 8.230 nan 0.000 0.433 53 I N -0.380 120.318 120.570 0.214 0.000 2.252 53 I HA -0.265 3.927 4.170 0.037 0.000 0.245 53 I C 2.425 178.653 176.117 0.185 0.000 1.102 53 I CA 1.238 62.679 61.300 0.235 0.000 1.385 53 I CB -0.238 37.835 38.000 0.121 0.000 1.064 53 I HN 0.284 nan 8.210 nan 0.000 0.414 54 E N 0.264 120.481 120.200 0.028 0.000 2.051 54 E HA -0.231 4.141 4.350 0.037 0.000 0.192 54 E C 2.204 178.913 176.600 0.180 0.000 0.991 54 E CA 1.518 57.941 56.400 0.038 0.000 0.799 54 E CB -0.216 29.459 29.700 -0.042 0.000 0.748 54 E HN 0.578 nan 8.360 nan 0.000 0.449 55 Y N -0.842 119.538 120.300 0.132 0.000 2.224 55 Y HA -0.291 4.280 4.550 0.036 0.000 0.289 55 Y C 2.424 178.397 175.900 0.121 0.000 1.146 55 Y CA 0.676 58.839 58.100 0.104 0.000 1.182 55 Y CB -0.240 38.287 38.460 0.111 0.000 0.983 55 Y HN 0.194 nan 8.280 nan 0.000 0.524 56 Y N 1.594 122.055 120.300 0.268 0.000 2.163 56 Y HA -0.205 4.368 4.550 0.037 0.000 0.288 56 Y C 2.073 178.044 175.900 0.118 0.000 1.136 56 Y CA 1.352 59.572 58.100 0.200 0.000 1.147 56 Y CB -0.448 38.168 38.460 0.261 0.000 0.987 56 Y HN -0.113 nan 8.280 nan 0.000 0.509 57 K N 0.235 120.518 120.400 -0.196 0.000 2.147 57 K HA -0.171 4.171 4.320 0.037 0.000 0.205 57 K C 1.638 178.120 176.600 -0.196 0.000 1.049 57 K CA 1.689 57.798 56.287 -0.296 0.000 0.936 57 K CB -0.356 32.100 32.500 -0.074 0.000 0.722 57 K HN 0.526 nan 8.250 nan 0.000 0.446 58 N N -0.209 118.449 118.700 -0.069 0.000 2.550 58 N HA -0.048 4.714 4.740 0.037 0.000 0.186 58 N C 0.648 176.119 175.510 -0.064 0.000 1.110 58 N CA 0.296 53.324 53.050 -0.036 0.000 0.912 58 N CB 0.357 38.866 38.487 0.036 0.000 0.968 58 N HN 0.321 nan 8.380 nan 0.000 0.448 59 G N 0.996 109.726 108.800 -0.116 0.000 2.143 59 G HA2 -0.232 3.750 3.960 0.037 0.000 0.248 59 G HA3 -0.232 3.750 3.960 0.037 0.000 0.248 59 G C 0.309 175.186 174.900 -0.039 0.000 0.991 59 G CA 0.267 45.308 45.100 -0.099 0.000 0.689 59 G HN 0.348 nan 8.290 nan 0.000 0.522 60 D N -1.035 119.361 120.400 -0.008 0.000 2.366 60 D HA 0.241 4.903 4.640 0.037 0.000 0.205 60 D C 0.792 177.088 176.300 -0.008 0.000 1.022 60 D CA 0.578 54.568 54.000 -0.017 0.000 0.868 60 D CB 0.727 41.496 40.800 -0.053 0.000 0.953 60 D HN 0.453 nan 8.370 nan 0.000 0.514 61 L N -0.222 121.030 121.223 0.048 0.000 2.445 61 L HA 0.450 4.812 4.340 0.037 0.000 0.262 61 L C -1.326 175.564 176.870 0.033 0.000 0.974 61 L CA -0.555 54.279 54.840 -0.011 0.000 0.822 61 L CB 2.451 44.513 42.059 0.004 0.000 1.339 61 L HN -0.294 nan 8.230 nan 0.000 0.409 62 S N 2.859 118.479 115.700 -0.134 0.000 2.521 62 S HA 0.627 5.119 4.470 0.037 0.000 0.295 62 S C -0.384 174.035 174.600 -0.302 0.000 1.098 62 S CA -0.369 57.798 58.200 -0.055 0.000 0.999 62 S CB 0.721 63.935 63.200 0.023 0.000 1.034 62 S HN 0.479 nan 8.310 nan 0.000 0.483 63 F N 2.919 122.835 119.950 -0.058 0.000 2.639 63 F HA 0.428 4.977 4.527 0.037 0.000 0.302 63 F C 1.919 177.644 175.800 -0.124 0.000 1.097 63 F CA -0.387 57.556 58.000 -0.094 0.000 1.294 63 F CB 0.280 39.180 39.000 -0.166 0.000 1.027 63 F HN 0.581 nan 8.300 nan 0.000 0.550 64 K N 0.304 120.666 120.400 -0.063 0.000 2.113 64 K HA -0.183 4.159 4.320 0.037 0.000 0.208 64 K C 0.228 176.557 176.600 -0.453 0.000 1.047 64 K CA 1.688 57.797 56.287 -0.298 0.000 0.928 64 K CB -0.122 32.083 32.500 -0.491 0.000 0.716 64 K HN 0.343 nan 8.250 nan 0.000 0.446 65 Y N 0.304 120.583 120.300 -0.036 0.000 2.781 65 Y HA 0.248 4.820 4.550 0.037 0.000 0.326 65 Y C -0.791 175.132 175.900 0.037 0.000 1.019 65 Y CA -0.937 57.005 58.100 -0.264 0.000 1.372 65 Y CB 1.026 39.214 38.460 -0.453 0.000 1.260 65 Y HN -0.257 nan 8.280 nan 0.000 0.546 66 V N 1.101 121.208 119.914 0.322 0.000 2.555 66 V HA 0.384 4.526 4.120 0.037 0.000 0.302 66 V C -0.355 175.947 176.094 0.347 0.000 1.038 66 V CA -1.278 61.252 62.300 0.383 0.000 0.887 66 V CB 2.185 34.222 31.823 0.357 0.000 0.991 66 V HN 0.204 nan 8.190 nan 0.000 0.434 67 K N 2.420 123.006 120.400 0.310 0.000 2.221 67 K HA 0.726 5.068 4.320 0.037 0.000 0.258 67 K C -0.379 176.257 176.600 0.059 0.000 0.944 67 K CA -0.557 55.782 56.287 0.088 0.000 0.823 67 K CB 2.181 34.728 32.500 0.078 0.000 1.113 67 K HN 0.876 nan 8.250 nan 0.000 0.431 68 T N -1.006 113.458 114.554 -0.149 0.000 2.887 68 T HA 0.664 5.037 4.350 0.037 0.000 0.288 68 T C -0.692 173.840 174.700 -0.281 0.000 1.021 68 T CA -0.754 61.324 62.100 -0.036 0.000 1.000 68 T CB 0.597 69.551 68.868 0.144 0.000 1.034 68 T HN 0.288 nan 8.240 nan 0.000 0.467 69 F N 1.252 121.278 119.950 0.126 0.000 2.612 69 F HA 0.452 5.002 4.527 0.039 0.000 0.332 69 F C 0.163 176.127 175.800 0.274 0.000 1.167 69 F CA -0.968 57.153 58.000 0.201 0.000 0.970 69 F CB 1.709 40.685 39.000 -0.040 0.000 1.234 69 F HN 0.530 nan 8.300 nan 0.000 0.453 70 N N 2.555 121.596 118.700 0.569 0.000 2.530 70 N HA 0.311 5.073 4.740 0.037 0.000 0.277 70 N C 1.103 176.900 175.510 0.478 0.000 1.168 70 N CA -0.218 53.086 53.050 0.423 0.000 0.979 70 N CB 0.946 39.628 38.487 0.325 0.000 1.141 70 N HN 0.625 nan 8.380 nan 0.000 0.459 71 M N 0.179 120.014 119.600 0.392 0.000 2.229 71 M HA -0.082 4.421 4.480 0.037 0.000 0.264 71 M C -0.359 176.037 176.300 0.160 0.000 1.063 71 M CA 1.419 56.922 55.300 0.339 0.000 1.114 71 M CB -0.525 32.186 32.600 0.185 0.000 1.387 71 M HN 0.651 nan 8.290 nan 0.000 0.420 72 D N -2.009 118.470 120.400 0.132 0.000 2.768 72 D HA 0.559 5.221 4.640 0.037 0.000 0.327 72 D C -1.055 175.394 176.300 0.248 0.000 1.302 72 D CA -0.804 53.291 54.000 0.158 0.000 0.897 72 D CB 1.086 42.023 40.800 0.228 0.000 1.420 72 D HN -0.093 nan 8.370 nan 0.000 0.494 73 E N -1.501 118.783 120.200 0.139 0.000 2.388 73 E HA 0.326 4.699 4.350 0.037 0.000 0.282 73 E C -1.970 174.520 176.600 -0.183 0.000 1.026 73 E CA -0.562 55.812 56.400 -0.044 0.000 0.820 73 E CB 0.841 30.563 29.700 0.037 0.000 1.226 73 E HN 0.473 nan 8.360 nan 0.000 0.432 74 Y N 1.302 121.439 120.300 -0.271 0.000 2.480 74 Y HA 0.332 4.905 4.550 0.039 0.000 0.338 74 Y C 0.443 176.238 175.900 -0.175 0.000 1.220 74 Y CA -0.376 57.561 58.100 -0.271 0.000 1.430 74 Y CB 0.946 39.227 38.460 -0.299 0.000 1.311 74 Y HN 0.230 nan 8.280 nan 0.000 0.575 75 V N 2.491 122.413 119.914 0.013 0.000 2.509 75 V HA 0.355 4.498 4.120 0.037 0.000 0.284 75 V C 0.767 176.829 176.094 -0.052 0.000 1.047 75 V CA 0.474 62.755 62.300 -0.032 0.000 0.952 75 V CB 0.744 32.534 31.823 -0.055 0.000 0.988 75 V HN 1.087 nan 8.190 nan 0.000 0.469 76 G N 4.137 112.911 108.800 -0.043 0.000 2.184 76 G HA2 -0.231 3.751 3.960 0.037 0.000 0.264 76 G HA3 -0.231 3.751 3.960 0.037 0.000 0.264 76 G C -0.270 174.594 174.900 -0.060 0.000 0.975 76 G CA 0.406 45.474 45.100 -0.054 0.000 0.642 76 G HN 0.697 nan 8.290 nan 0.000 0.536 77 L N 1.738 122.928 121.223 -0.054 0.000 2.289 77 L HA 0.716 5.078 4.340 0.037 0.000 0.285 77 L C -1.950 174.924 176.870 0.007 0.000 1.049 77 L CA -2.318 52.483 54.840 -0.066 0.000 0.804 77 L CB 0.894 42.892 42.059 -0.101 0.000 1.195 77 L HN -0.117 nan 8.230 nan 0.000 0.428 78 P HA 0.064 nan 4.420 nan 0.000 0.264 78 P C 0.097 177.459 177.300 0.103 0.000 1.183 78 P CA 0.100 63.244 63.100 0.075 0.000 0.763 78 P CB 0.452 32.221 31.700 0.116 0.000 0.807 79 R N 2.541 123.067 120.500 0.042 0.000 2.096 79 R HA -0.180 4.183 4.340 0.037 0.000 0.235 79 R C 0.481 176.836 176.300 0.091 0.000 1.127 79 R CA 1.885 57.996 56.100 0.018 0.000 0.968 79 R CB -0.263 29.943 30.300 -0.156 0.000 0.861 79 R HN 0.455 nan 8.270 nan 0.000 0.440 80 D N -1.017 119.432 120.400 0.081 0.000 2.355 80 D HA -0.046 4.616 4.640 0.037 0.000 0.218 80 D C -0.010 176.372 176.300 0.137 0.000 1.004 80 D CA 0.371 54.432 54.000 0.101 0.000 0.880 80 D CB -0.064 40.767 40.800 0.051 0.000 0.911 80 D HN 0.322 nan 8.370 nan 0.000 0.528 81 H N 0.988 120.108 119.070 0.082 0.000 3.001 81 H HA 0.003 4.581 4.556 0.037 0.000 0.334 81 H C -1.238 174.153 175.328 0.104 0.000 1.034 81 H CA -1.120 54.979 56.048 0.084 0.000 1.420 81 H CB 1.153 30.973 29.762 0.095 0.000 1.405 81 H HN -0.097 nan 8.280 nan 0.000 0.593 82 P HA -0.177 nan 4.420 nan 0.000 0.221 82 P C 0.285 177.696 177.300 0.184 0.000 1.145 82 P CA 1.189 64.305 63.100 0.027 0.000 0.795 82 P CB 0.460 32.104 31.700 -0.093 0.000 0.775 83 E N 0.097 120.536 120.200 0.399 0.000 2.463 83 E HA 0.058 4.430 4.350 0.037 0.000 0.193 83 E C 0.923 177.774 176.600 0.417 0.000 1.041 83 E CA 0.065 56.646 56.400 0.302 0.000 0.879 83 E CB -0.090 29.570 29.700 -0.067 0.000 0.997 83 E HN 0.337 nan 8.360 nan 0.000 0.478 84 S N -0.639 115.314 115.700 0.423 0.000 2.593 84 S HA 0.171 4.664 4.470 0.037 0.000 0.269 84 S C 1.060 175.950 174.600 0.484 0.000 1.334 84 S CA -0.490 57.935 58.200 0.376 0.000 1.015 84 S CB 0.459 63.849 63.200 0.317 0.000 0.912 84 S HN 0.218 nan 8.310 nan 0.000 0.541 85 Y N -0.369 120.080 120.300 0.248 0.000 2.457 85 Y HA -0.102 4.470 4.550 0.037 0.000 0.292 85 Y C 2.608 178.652 175.900 0.240 0.000 1.125 85 Y CA 1.029 59.231 58.100 0.169 0.000 1.254 85 Y CB -0.262 38.216 38.460 0.029 0.000 1.012 85 Y HN 0.917 nan 8.280 nan 0.000 0.555 86 H N -0.194 119.074 119.070 0.329 0.000 2.326 86 H HA -0.135 4.444 4.556 0.037 0.000 0.301 86 H C 2.270 177.767 175.328 0.282 0.000 1.081 86 H CA 1.967 58.175 56.048 0.267 0.000 1.334 86 H CB 0.030 29.900 29.762 0.180 0.000 1.385 86 H HN -0.002 nan 8.280 nan 0.000 0.504 87 S N -0.204 115.732 115.700 0.393 0.000 2.383 87 S HA -0.132 4.360 4.470 0.037 0.000 0.227 87 S C 1.832 176.570 174.600 0.229 0.000 1.026 87 S CA 1.041 59.426 58.200 0.308 0.000 0.981 87 S CB -0.498 62.871 63.200 0.282 0.000 0.818 87 S HN 0.461 nan 8.310 nan 0.000 0.472 88 F N 2.419 122.440 119.950 0.117 0.000 2.095 88 F HA -0.141 4.408 4.527 0.036 0.000 0.298 88 F C 2.118 177.839 175.800 -0.132 0.000 1.104 88 F CA 1.422 59.425 58.000 0.004 0.000 1.232 88 F CB -0.301 38.697 39.000 -0.004 0.000 0.987 88 F HN 0.085 nan 8.300 nan 0.000 0.475 89 M N -0.469 119.211 119.600 0.133 0.000 2.132 89 M HA -0.258 4.245 4.480 0.037 0.000 0.263 89 M C 2.209 178.247 176.300 -0.437 0.000 1.065 89 M CA 1.370 56.481 55.300 -0.314 0.000 1.122 89 M CB -1.961 30.417 32.600 -0.369 0.000 1.365 89 M HN 0.573 nan 8.290 nan 0.000 0.411 90 W N 1.824 122.944 121.300 -0.301 0.000 2.378 90 W HA -0.210 4.471 4.660 0.035 0.000 0.313 90 W C 1.637 178.005 176.519 -0.253 0.000 1.197 90 W CA 1.241 58.468 57.345 -0.197 0.000 1.304 90 W CB -0.281 29.098 29.460 -0.135 0.000 1.148 90 W HN 0.287 nan 8.180 nan 0.000 0.494 91 N N 0.478 119.046 118.700 -0.219 0.000 2.270 91 N HA -0.140 4.623 4.740 0.037 0.000 0.181 91 N C 1.021 176.361 175.510 -0.282 0.000 1.016 91 N CA 1.155 54.019 53.050 -0.310 0.000 0.870 91 N CB -0.702 37.713 38.487 -0.121 0.000 0.979 91 N HN 0.303 nan 8.380 nan 0.000 0.431 92 N N -0.844 117.626 118.700 -0.384 0.000 2.299 92 N HA 0.043 4.806 4.740 0.037 0.000 0.187 92 N C 0.438 175.841 175.510 -0.178 0.000 1.099 92 N CA 0.205 53.045 53.050 -0.350 0.000 0.867 92 N CB 0.557 38.584 38.487 -0.766 0.000 0.974 92 N HN 0.155 nan 8.380 nan 0.000 0.477 93 F N -0.723 118.902 119.950 -0.542 0.000 1.806 93 F HA 0.217 4.765 4.527 0.035 0.000 0.245 93 F C 1.001 176.518 175.800 -0.471 0.000 1.158 93 F CA -0.293 57.368 58.000 -0.565 0.000 1.289 93 F CB -0.509 37.875 39.000 -1.028 0.000 1.718 93 F HN -0.322 nan 8.300 nan 0.000 0.480 94 F N 2.888 122.500 119.950 -0.563 0.000 2.120 94 F HA -0.131 4.417 4.527 0.036 0.000 0.300 94 F C 2.476 177.739 175.800 -0.895 0.000 1.095 94 F CA 1.895 59.501 58.000 -0.657 0.000 1.249 94 F CB -1.390 37.526 39.000 -0.141 0.000 0.995 94 F HN 0.158 nan 8.300 nan 0.000 0.480 95 K N -0.579 119.054 120.400 -1.279 0.000 2.442 95 K HA -0.130 4.213 4.320 0.037 0.000 0.198 95 K C 1.089 177.128 176.600 -0.936 0.000 1.042 95 K CA 1.516 56.862 56.287 -1.568 0.000 0.958 95 K CB -0.502 30.734 32.500 -2.108 0.000 0.766 95 K HN 0.316 nan 8.250 nan 0.000 0.474 96 H N 0.846 119.594 119.070 -0.536 0.000 2.551 96 H HA 0.259 4.837 4.556 0.037 0.000 0.271 96 H C 0.880 175.986 175.328 -0.370 0.000 0.984 96 H CA 0.164 56.012 56.048 -0.332 0.000 1.164 96 H CB 0.109 29.729 29.762 -0.237 0.000 1.437 96 H HN 0.375 nan 8.280 nan 0.000 0.550 97 I N -1.431 118.803 120.570 -0.561 0.000 3.108 97 I HA 0.259 4.452 4.170 0.037 0.000 0.312 97 I C 0.232 175.886 176.117 -0.772 0.000 1.095 97 I CA -1.126 59.591 61.300 -0.971 0.000 1.000 97 I CB 2.242 39.589 38.000 -1.088 0.000 1.229 97 I HN -0.253 nan 8.210 nan 0.000 0.454 98 D N 2.824 122.710 120.400 -0.856 0.000 2.676 98 D HA 0.171 4.833 4.640 0.037 0.000 0.239 98 D C 0.046 176.229 176.300 -0.195 0.000 1.213 98 D CA -0.030 53.771 54.000 -0.332 0.000 0.835 98 D CB 0.099 40.851 40.800 -0.081 0.000 1.009 98 D HN 0.610 nan 8.370 nan 0.000 0.479 99 I N 0.172 120.599 120.570 -0.239 0.000 2.532 99 I HA 0.160 4.353 4.170 0.037 0.000 0.292 99 I C -0.080 175.964 176.117 -0.121 0.000 1.014 99 I CA -0.893 60.316 61.300 -0.152 0.000 1.340 99 I CB 1.206 39.052 38.000 -0.256 0.000 1.422 99 I HN 0.040 nan 8.210 nan 0.000 0.528 100 H N 7.739 126.717 119.070 -0.154 0.000 2.767 100 H HA 0.203 4.782 4.556 0.038 0.000 0.316 100 H C -1.893 173.309 175.328 -0.210 0.000 1.059 100 H CA -1.370 54.595 56.048 -0.138 0.000 1.461 100 H CB 1.219 30.929 29.762 -0.086 0.000 1.475 100 H HN 0.380 nan 8.280 nan 0.000 0.531 101 P HA -0.217 nan 4.420 nan 0.000 0.217 101 P C 0.848 178.079 177.300 -0.115 0.000 1.148 101 P CA 1.199 64.269 63.100 -0.051 0.000 0.828 101 P CB 0.312 31.981 31.700 -0.052 0.000 0.783 102 E N -1.291 118.930 120.200 0.036 0.000 2.347 102 E HA -0.045 4.327 4.350 0.037 0.000 0.196 102 E C 0.858 177.201 176.600 -0.430 0.000 1.008 102 E CA 0.656 56.912 56.400 -0.240 0.000 0.852 102 E CB -0.607 28.884 29.700 -0.350 0.000 0.783 102 E HN 0.360 nan 8.360 nan 0.000 0.505 103 N N 1.065 119.511 118.700 -0.422 0.000 2.268 103 N HA -0.013 4.749 4.740 0.037 0.000 0.204 103 N C -0.092 174.986 175.510 -0.721 0.000 1.124 103 N CA 0.220 52.980 53.050 -0.484 0.000 0.838 103 N CB 0.671 39.018 38.487 -0.233 0.000 0.994 103 N HN 0.096 nan 8.380 nan 0.000 0.489 104 T N -1.181 112.875 114.554 -0.830 0.000 2.794 104 T HA 0.358 4.730 4.350 0.037 0.000 0.280 104 T C -0.499 173.714 174.700 -0.812 0.000 0.987 104 T CA -0.562 61.046 62.100 -0.820 0.000 0.993 104 T CB 1.491 69.746 68.868 -1.023 0.000 0.939 104 T HN 0.042 nan 8.240 nan 0.000 0.449 105 H N 3.142 122.058 119.070 -0.257 0.000 2.658 105 H HA 0.531 5.109 4.556 0.037 0.000 0.337 105 H C -0.622 174.908 175.328 0.336 0.000 1.009 105 H CA -0.713 55.322 56.048 -0.021 0.000 1.231 105 H CB 1.516 31.101 29.762 -0.295 0.000 1.508 105 H HN 0.613 nan 8.280 nan 0.000 0.517 106 I N 3.648 124.497 120.570 0.464 0.000 2.582 106 I HA 0.155 4.347 4.170 0.037 0.000 0.292 106 I C 0.094 176.332 176.117 0.203 0.000 1.066 106 I CA -0.841 60.682 61.300 0.372 0.000 1.053 106 I CB 2.683 40.904 38.000 0.367 0.000 1.241 106 I HN 0.256 nan 8.210 nan 0.000 0.421 107 L N 4.463 125.610 121.223 -0.126 0.000 2.525 107 L HA -0.015 4.347 4.340 0.037 0.000 0.278 107 L C 0.329 177.182 176.870 -0.028 0.000 1.218 107 L CA 0.458 55.155 54.840 -0.239 0.000 0.878 107 L CB 0.022 41.839 42.059 -0.403 0.000 1.127 107 L HN 0.559 nan 8.230 nan 0.000 0.492 108 D N 2.513 122.910 120.400 -0.005 0.000 2.441 108 D HA 0.128 4.790 4.640 0.037 0.000 0.221 108 D C 1.050 177.345 176.300 -0.009 0.000 1.156 108 D CA -0.238 53.767 54.000 0.008 0.000 0.896 108 D CB 1.497 42.307 40.800 0.018 0.000 1.028 108 D HN 0.593 nan 8.370 nan 0.000 0.509 109 G N 3.372 112.167 108.800 -0.007 0.000 2.776 109 G HA2 -0.171 3.811 3.960 0.037 0.000 0.209 109 G HA3 -0.171 3.811 3.960 0.037 0.000 0.209 109 G C 0.927 175.818 174.900 -0.014 0.000 1.145 109 G CA -0.058 45.034 45.100 -0.013 0.000 0.791 109 G HN 0.476 nan 8.290 nan 0.000 0.530 110 N N 0.288 118.980 118.700 -0.013 0.000 2.235 110 N HA 0.225 4.988 4.740 0.037 0.000 0.231 110 N C 0.671 176.175 175.510 -0.011 0.000 1.177 110 N CA -0.083 52.959 53.050 -0.014 0.000 0.874 110 N CB 1.132 39.609 38.487 -0.015 0.000 1.097 110 N HN 0.234 nan 8.380 nan 0.000 0.518 111 A N 0.423 123.239 122.820 -0.007 0.000 2.498 111 A HA 0.183 4.525 4.320 0.037 0.000 0.239 111 A C 1.662 179.245 177.584 -0.002 0.000 1.068 111 A CA -0.227 51.810 52.037 0.000 0.000 0.766 111 A CB 0.560 19.566 19.000 0.009 0.000 1.003 111 A HN 0.006 nan 8.150 nan 0.000 0.497 112 V N 1.459 121.373 119.914 0.000 0.000 2.332 112 V HA -0.115 4.027 4.120 0.037 0.000 0.248 112 V C 1.036 177.129 176.094 -0.000 0.000 1.055 112 V CA 2.343 64.642 62.300 -0.001 0.000 1.038 112 V CB -0.453 31.370 31.823 0.000 0.000 0.651 112 V HN 0.899 nan 8.190 nan 0.000 0.450 113 D N -0.460 119.942 120.400 0.005 0.000 2.462 113 D HA 0.236 4.898 4.640 0.037 0.000 0.249 113 D C 0.989 177.294 176.300 0.009 0.000 1.117 113 D CA -0.166 53.838 54.000 0.006 0.000 0.900 113 D CB 0.943 41.749 40.800 0.010 0.000 1.039 113 D HN 0.134 nan 8.370 nan 0.000 0.516 114 L N 2.000 123.224 121.223 0.003 0.000 2.043 114 L HA -0.244 4.118 4.340 0.037 0.000 0.212 114 L C 2.303 179.179 176.870 0.010 0.000 1.075 114 L CA 1.201 56.042 54.840 0.002 0.000 0.752 114 L CB -0.263 41.791 42.059 -0.008 0.000 0.891 114 L HN 0.374 nan 8.230 nan 0.000 0.432 115 Q N 0.163 119.970 119.800 0.012 0.000 2.119 115 Q HA -0.137 4.225 4.340 0.037 0.000 0.201 115 Q C 2.145 178.163 176.000 0.031 0.000 0.972 115 Q CA 1.877 57.692 55.803 0.019 0.000 0.847 115 Q CB -0.219 28.528 28.738 0.015 0.000 0.903 115 Q HN 0.441 nan 8.270 nan 0.000 0.433 116 A N 0.013 122.850 122.820 0.028 0.000 1.969 116 A HA -0.167 4.176 4.320 0.037 0.000 0.218 116 A C 1.989 179.605 177.584 0.054 0.000 1.169 116 A CA 1.690 53.749 52.037 0.036 0.000 0.635 116 A CB -0.635 18.382 19.000 0.028 0.000 0.810 116 A HN 0.470 nan 8.150 nan 0.000 0.445 117 E N -0.107 120.123 120.200 0.051 0.000 2.072 117 E HA -0.153 4.219 4.350 0.037 0.000 0.191 117 E C 1.827 178.490 176.600 0.105 0.000 0.985 117 E CA 1.863 58.305 56.400 0.070 0.000 0.801 117 E CB -0.836 28.887 29.700 0.039 0.000 0.750 117 E HN 0.543 nan 8.360 nan 0.000 0.452 118 C N 1.050 120.396 119.300 0.077 0.000 2.432 118 C HA -0.081 4.401 4.460 0.037 0.000 0.277 118 C C 2.152 177.234 174.990 0.154 0.000 1.249 118 C CA 0.886 59.968 59.018 0.106 0.000 1.725 118 C CB -0.967 26.811 27.740 0.062 0.000 2.028 118 C HN 0.501 nan 8.230 nan 0.000 0.477 119 D N 1.112 121.573 120.400 0.102 0.000 2.144 119 D HA -0.074 4.588 4.640 0.037 0.000 0.199 119 D C 2.270 178.628 176.300 0.097 0.000 0.984 119 D CA 1.672 55.723 54.000 0.085 0.000 0.834 119 D CB -0.541 40.292 40.800 0.054 0.000 0.955 119 D HN 0.502 nan 8.370 nan 0.000 0.465 120 A N 0.082 122.969 122.820 0.113 0.000 1.969 120 A HA -0.143 4.199 4.320 0.037 0.000 0.218 120 A C 2.035 179.712 177.584 0.154 0.000 1.169 120 A CA 0.720 52.822 52.037 0.109 0.000 0.635 120 A CB -0.854 18.211 19.000 0.108 0.000 0.810 120 A HN 0.200 nan 8.150 nan 0.000 0.445 121 F N 0.924 120.905 119.950 0.051 0.000 2.134 121 F HA -0.119 4.433 4.527 0.041 0.000 0.299 121 F C 2.322 178.138 175.800 0.027 0.000 1.097 121 F CA 1.879 59.926 58.000 0.079 0.000 1.264 121 F CB -0.025 39.044 39.000 0.116 0.000 1.001 121 F HN 0.245 nan 8.300 nan 0.000 0.479 122 E N 0.091 120.362 120.200 0.118 0.000 2.110 122 E HA -0.181 4.191 4.350 0.037 0.000 0.193 122 E C 2.075 178.617 176.600 -0.097 0.000 0.988 122 E CA 1.095 57.486 56.400 -0.015 0.000 0.804 122 E CB -0.296 29.430 29.700 0.043 0.000 0.745 122 E HN 0.469 nan 8.360 nan 0.000 0.458 123 E N 0.906 121.077 120.200 -0.048 0.000 2.150 123 E HA -0.113 4.260 4.350 0.037 0.000 0.193 123 E C 1.910 178.443 176.600 -0.112 0.000 0.985 123 E CA 0.713 57.076 56.400 -0.062 0.000 0.814 123 E CB -0.082 29.605 29.700 -0.021 0.000 0.752 123 E HN 0.271 nan 8.360 nan 0.000 0.466 124 K N 0.344 120.655 120.400 -0.149 0.000 2.097 124 K HA -0.009 4.333 4.320 0.037 0.000 0.205 124 K C 2.292 178.724 176.600 -0.280 0.000 1.050 124 K CA 0.806 56.984 56.287 -0.181 0.000 0.938 124 K CB -0.090 32.287 32.500 -0.205 0.000 0.718 124 K HN 0.096 nan 8.250 nan 0.000 0.442 125 I N 1.308 121.541 120.570 -0.562 0.000 2.226 125 I HA -0.275 3.918 4.170 0.037 0.000 0.245 125 I C 2.427 178.305 176.117 -0.399 0.000 1.100 125 I CA 1.045 61.832 61.300 -0.855 0.000 1.374 125 I CB -0.154 37.349 38.000 -0.827 0.000 1.057 125 I HN 0.069 nan 8.210 nan 0.000 0.413 126 K N 1.947 122.198 120.400 -0.247 0.000 2.057 126 K HA -0.095 4.248 4.320 0.037 0.000 0.207 126 K C 2.002 178.541 176.600 -0.102 0.000 1.049 126 K CA 1.835 58.038 56.287 -0.140 0.000 0.931 126 K CB -0.446 31.998 32.500 -0.094 0.000 0.714 126 K HN 0.236 nan 8.250 nan 0.000 0.440 127 A N 0.273 123.033 122.820 -0.099 0.000 2.019 127 A HA 0.053 4.395 4.320 0.037 0.000 0.219 127 A C 2.170 179.727 177.584 -0.046 0.000 1.164 127 A CA 1.668 53.668 52.037 -0.062 0.000 0.644 127 A CB -0.731 18.234 19.000 -0.059 0.000 0.805 127 A HN 0.427 nan 8.150 nan 0.000 0.449 128 A N -1.907 120.881 122.820 -0.053 0.000 2.251 128 A HA 0.425 4.767 4.320 0.037 0.000 0.209 128 A C 1.675 179.258 177.584 -0.001 0.000 1.187 128 A CA 1.132 53.171 52.037 0.004 0.000 0.823 128 A CB -0.757 18.318 19.000 0.124 0.000 0.846 128 A HN 1.831 nan 8.150 nan 0.000 0.486 129 G N -2.298 106.480 108.800 -0.037 0.000 2.131 129 G HA2 0.291 4.274 3.960 0.037 0.000 0.223 129 G HA3 0.291 4.274 3.960 0.037 0.000 0.223 129 G C 1.262 176.135 174.900 -0.045 0.000 0.990 129 G CA 0.351 45.440 45.100 -0.019 0.000 0.671 129 G HN 2.387 nan 8.290 nan 0.000 0.521 130 G N -1.145 107.591 108.800 -0.107 0.000 2.757 130 G HA2 0.177 4.159 3.960 0.037 0.000 0.638 130 G HA3 0.177 4.159 3.960 0.037 0.000 0.638 130 G C -0.392 174.427 174.900 -0.135 0.000 1.344 130 G CA -0.312 44.715 45.100 -0.121 0.000 0.855 130 G HN 1.117 nan 8.290 nan 0.000 0.537 131 I N 1.046 121.553 120.570 -0.105 0.000 2.331 131 I HA 0.317 4.509 4.170 0.037 0.000 0.292 131 I C 1.312 177.374 176.117 -0.091 0.000 0.998 131 I CA -0.222 61.017 61.300 -0.101 0.000 1.267 131 I CB 1.217 39.199 38.000 -0.029 0.000 1.386 131 I HN 0.890 nan 8.210 nan 0.000 0.476 132 E N 5.670 125.723 120.200 -0.245 0.000 2.051 132 E HA -0.051 4.322 4.350 0.037 0.000 0.189 132 E C -0.236 176.251 176.600 -0.189 0.000 0.979 132 E CA 1.217 57.413 56.400 -0.340 0.000 0.803 132 E CB 0.255 29.392 29.700 -0.937 0.000 0.761 132 E HN 0.429 nan 8.360 nan 0.000 0.451 133 L N 0.682 121.811 121.223 -0.157 0.000 2.482 133 L HA 0.431 4.794 4.340 0.037 0.000 0.269 133 L C -1.831 175.095 176.870 0.092 0.000 0.967 133 L CA -0.647 54.230 54.840 0.061 0.000 0.851 133 L CB 1.460 43.643 42.059 0.206 0.000 1.242 133 L HN -0.051 nan 8.230 nan 0.000 0.404 134 F N 5.493 125.460 119.950 0.029 0.000 2.388 134 F HA 0.617 5.162 4.527 0.030 0.000 0.358 134 F C -0.328 175.451 175.800 -0.036 0.000 1.122 134 F CA -0.592 57.420 58.000 0.020 0.000 1.056 134 F CB 1.453 40.447 39.000 -0.009 0.000 1.155 134 F HN 0.228 nan 8.300 nan 0.000 0.461 135 V N 5.504 125.597 119.914 0.299 0.000 2.439 135 V HA 0.811 4.954 4.120 0.037 0.000 0.282 135 V C 0.432 176.633 176.094 0.178 0.000 1.039 135 V CA -0.159 62.233 62.300 0.154 0.000 0.913 135 V CB 0.801 32.670 31.823 0.077 0.000 0.983 135 V HN 0.905 nan 8.190 nan 0.000 0.460 136 G N 2.351 111.152 108.800 0.001 0.000 2.921 136 G HA2 0.839 4.821 3.960 0.037 0.000 0.291 136 G HA3 0.839 4.821 3.960 0.037 0.000 0.291 136 G C -0.520 174.331 174.900 -0.080 0.000 1.370 136 G CA -0.150 44.925 45.100 -0.043 0.000 0.847 136 G HN 1.044 nan 8.290 nan 0.000 0.532 137 G N -1.572 107.191 108.800 -0.061 0.000 2.921 137 G HA2 0.626 4.608 3.960 0.037 0.000 0.291 137 G HA3 0.626 4.608 3.960 0.037 0.000 0.291 137 G C -1.722 173.204 174.900 0.044 0.000 1.370 137 G CA -0.644 44.447 45.100 -0.015 0.000 0.847 137 G HN 0.901 nan 8.290 nan 0.000 0.532 138 I N 0.218 120.840 120.570 0.087 0.000 2.533 138 I HA 0.641 4.834 4.170 0.037 0.000 0.290 138 I C 0.600 176.781 176.117 0.107 0.000 1.056 138 I CA -0.771 60.615 61.300 0.143 0.000 1.057 138 I CB 1.744 39.826 38.000 0.137 0.000 1.240 138 I HN 0.721 nan 8.210 nan 0.000 0.423 139 G N 5.874 114.701 108.800 0.045 0.000 2.562 139 G HA2 0.341 4.323 3.960 0.037 0.000 0.275 139 G HA3 0.341 4.323 3.960 0.037 0.000 0.275 139 G C -2.241 172.604 174.900 -0.091 0.000 1.196 139 G CA -1.106 43.825 45.100 -0.281 0.000 0.908 139 G HN 0.491 nan 8.290 nan 0.000 0.524 140 P HA -0.016 nan 4.420 nan 0.000 0.225 140 P C 0.676 178.089 177.300 0.189 0.000 1.148 140 P CA 1.185 64.353 63.100 0.112 0.000 0.779 140 P CB 0.233 32.006 31.700 0.122 0.000 0.780 141 D N -2.319 118.091 120.400 0.016 0.000 2.388 141 D HA 0.183 4.845 4.640 0.037 0.000 0.221 141 D C 1.275 177.550 176.300 -0.041 0.000 1.133 141 D CA -0.149 53.806 54.000 -0.074 0.000 0.831 141 D CB -0.975 39.701 40.800 -0.207 0.000 0.962 141 D HN 0.113 nan 8.370 nan 0.000 0.502 142 G N 1.164 110.111 108.800 0.244 0.000 2.155 142 G HA2 -0.327 3.655 3.960 0.037 0.000 0.257 142 G HA3 -0.327 3.655 3.960 0.037 0.000 0.257 142 G C 0.271 175.327 174.900 0.260 0.000 0.983 142 G CA 0.487 45.808 45.100 0.367 0.000 0.676 142 G HN 0.881 nan 8.290 nan 0.000 0.528 143 H N -1.422 117.715 119.070 0.112 0.000 2.690 143 H HA 0.593 5.171 4.556 0.037 0.000 0.365 143 H C -0.063 175.308 175.328 0.072 0.000 1.142 143 H CA -0.523 55.571 56.048 0.076 0.000 1.417 143 H CB 1.442 31.238 29.762 0.056 0.000 1.446 143 H HN 0.278 nan 8.280 nan 0.000 0.599 144 I N 2.690 123.372 120.570 0.188 0.000 2.378 144 I HA 0.441 4.633 4.170 0.037 0.000 0.291 144 I C 0.548 176.567 176.117 -0.163 0.000 0.992 144 I CA 0.678 62.018 61.300 0.067 0.000 1.154 144 I CB 0.331 38.442 38.000 0.185 0.000 1.315 144 I HN 1.203 nan 8.210 nan 0.000 0.448 145 A N 5.456 128.088 122.820 -0.312 0.000 5.479 145 A HA -0.316 4.027 4.320 0.037 0.000 0.301 145 A C 0.324 177.409 177.584 -0.832 0.000 1.961 145 A CA 1.727 53.474 52.037 -0.484 0.000 0.716 145 A CB -1.660 17.203 19.000 -0.228 0.000 1.266 145 A HN 0.769 nan 8.150 nan 0.000 0.372 146 F N 1.605 121.385 119.950 -0.283 0.000 2.850 146 F HA 0.299 4.850 4.527 0.039 0.000 0.306 146 F C 0.700 176.413 175.800 -0.145 0.000 1.162 146 F CA -0.157 57.679 58.000 -0.274 0.000 1.327 146 F CB -0.414 38.506 39.000 -0.134 0.000 0.953 146 F HN 0.362 nan 8.300 nan 0.000 0.507 147 N N 1.570 120.267 118.700 -0.005 0.000 2.739 147 N HA 0.043 4.805 4.740 0.037 0.000 0.266 147 N C 0.046 175.604 175.510 0.080 0.000 1.168 147 N CA -0.103 52.970 53.050 0.039 0.000 1.055 147 N CB 0.176 38.674 38.487 0.019 0.000 1.393 147 N HN 0.076 nan 8.380 nan 0.000 0.514 148 E N 1.278 121.539 120.200 0.102 0.000 2.425 148 E HA 0.081 4.453 4.350 0.037 0.000 0.258 148 E C -2.097 174.487 176.600 -0.026 0.000 1.151 148 E CA -1.680 54.780 56.400 0.100 0.000 0.958 148 E CB -0.290 29.459 29.700 0.082 0.000 0.968 148 E HN 0.238 nan 8.360 nan 0.000 0.451 149 P HA -0.005 nan 4.420 nan 0.000 0.262 149 P C 0.438 177.574 177.300 -0.273 0.000 1.182 149 P CA 1.398 64.345 63.100 -0.255 0.000 0.761 149 P CB 0.249 31.742 31.700 -0.346 0.000 0.795 150 G N 1.395 109.929 108.800 -0.444 0.000 2.131 150 G HA2 -0.190 3.792 3.960 0.037 0.000 0.223 150 G HA3 -0.190 3.792 3.960 0.037 0.000 0.223 150 G C 0.163 174.920 174.900 -0.239 0.000 0.990 150 G CA -0.326 44.431 45.100 -0.572 0.000 0.671 150 G HN 0.539 nan 8.290 nan 0.000 0.521 151 S N -0.043 115.582 115.700 -0.124 0.000 2.508 151 S HA 0.650 5.143 4.470 0.037 0.000 0.284 151 S C 0.667 175.309 174.600 0.069 0.000 1.192 151 S CA 0.339 58.534 58.200 -0.007 0.000 1.070 151 S CB 1.672 64.873 63.200 0.001 0.000 1.004 151 S HN 1.088 nan 8.310 nan 0.000 0.493 152 S N 2.341 118.083 115.700 0.071 0.000 2.563 152 S HA 0.056 4.549 4.470 0.037 0.000 0.294 152 S C 1.027 175.649 174.600 0.037 0.000 1.279 152 S CA -0.443 57.799 58.200 0.070 0.000 1.069 152 S CB -0.189 63.033 63.200 0.038 0.000 0.828 152 S HN 0.630 nan 8.310 nan 0.000 0.497 153 L N 4.497 125.736 121.223 0.027 0.000 2.610 153 L HA 0.049 4.412 4.340 0.037 0.000 0.232 153 L C 1.218 178.059 176.870 -0.049 0.000 1.149 153 L CA 0.196 55.024 54.840 -0.020 0.000 0.872 153 L CB -0.238 41.805 42.059 -0.027 0.000 0.992 153 L HN 0.775 nan 8.230 nan 0.000 0.447 154 V N -4.806 115.093 119.914 -0.025 0.000 3.070 154 V HA 0.248 4.391 4.120 0.037 0.000 0.345 154 V C 0.925 177.012 176.094 -0.011 0.000 1.403 154 V CA -0.476 61.809 62.300 -0.026 0.000 1.155 154 V CB -0.240 31.571 31.823 -0.020 0.000 1.140 154 V HN 0.267 nan 8.190 nan 0.000 0.505 155 S N 1.808 117.505 115.700 -0.005 0.000 2.576 155 S HA 0.557 5.049 4.470 0.037 0.000 0.272 155 S C 0.250 174.857 174.600 0.011 0.000 1.352 155 S CA -0.412 57.792 58.200 0.007 0.000 1.021 155 S CB 1.193 64.400 63.200 0.012 0.000 0.887 155 S HN 0.573 nan 8.310 nan 0.000 0.542 156 R N 0.246 120.760 120.500 0.023 0.000 2.944 156 R HA 0.531 4.894 4.340 0.037 0.000 0.233 156 R C -0.104 176.229 176.300 0.055 0.000 1.346 156 R CA -0.969 55.154 56.100 0.038 0.000 1.082 156 R CB -0.492 29.831 30.300 0.037 0.000 1.434 156 R HN 0.743 nan 8.270 nan 0.000 0.510 157 T N 3.085 117.691 114.554 0.086 0.000 2.902 157 T HA 0.254 4.626 4.350 0.037 0.000 0.301 157 T C 0.577 175.318 174.700 0.067 0.000 1.012 157 T CA 0.183 62.344 62.100 0.103 0.000 1.151 157 T CB 0.159 69.137 68.868 0.183 0.000 0.946 157 T HN 0.479 nan 8.240 nan 0.000 0.542 158 R N 0.199 120.727 120.500 0.048 0.000 2.835 158 R HA 0.518 4.880 4.340 0.037 0.000 0.271 158 R C -1.883 174.428 176.300 0.017 0.000 1.013 158 R CA -0.955 55.163 56.100 0.030 0.000 0.876 158 R CB 0.426 30.742 30.300 0.026 0.000 1.348 158 R HN 0.310 nan 8.270 nan 0.000 0.453 159 V N 1.723 121.639 119.914 0.005 0.000 2.546 159 V HA 0.402 4.544 4.120 0.037 0.000 0.284 159 V C -0.160 175.926 176.094 -0.013 0.000 1.050 159 V CA -0.275 62.018 62.300 -0.011 0.000 0.981 159 V CB 1.151 32.962 31.823 -0.019 0.000 0.990 159 V HN 0.491 nan 8.190 nan 0.000 0.474 160 K N 2.114 122.497 120.400 -0.028 0.000 2.464 160 K HA 0.502 4.845 4.320 0.037 0.000 0.253 160 K C -0.618 175.935 176.600 -0.077 0.000 0.933 160 K CA -0.589 55.680 56.287 -0.030 0.000 0.801 160 K CB 2.327 34.834 32.500 0.012 0.000 1.271 160 K HN 0.625 nan 8.250 nan 0.000 0.430 161 T N 2.863 117.379 114.554 -0.064 0.000 2.771 161 T HA 0.364 4.736 4.350 0.037 0.000 0.291 161 T C 0.584 175.235 174.700 -0.082 0.000 0.954 161 T CA -0.604 61.446 62.100 -0.084 0.000 1.045 161 T CB 0.333 69.164 68.868 -0.061 0.000 0.917 161 T HN 0.231 nan 8.240 nan 0.000 0.484 162 L N 2.817 123.965 121.223 -0.125 0.000 2.490 162 L HA 0.344 4.707 4.340 0.037 0.000 0.274 162 L C 1.077 177.936 176.870 -0.019 0.000 1.201 162 L CA -0.565 54.225 54.840 -0.083 0.000 0.869 162 L CB -0.012 41.970 42.059 -0.128 0.000 1.123 162 L HN 0.673 nan 8.230 nan 0.000 0.484 163 A N 3.009 125.851 122.820 0.037 0.000 2.259 163 A HA 0.316 4.658 4.320 0.037 0.000 0.278 163 A C 0.941 178.542 177.584 0.028 0.000 1.107 163 A CA -0.564 51.486 52.037 0.022 0.000 0.828 163 A CB 0.565 19.579 19.000 0.023 0.000 1.111 163 A HN 0.811 nan 8.150 nan 0.000 0.498 164 M N 0.149 119.754 119.600 0.008 0.000 2.082 164 M HA -0.157 4.345 4.480 0.037 0.000 0.258 164 M C 1.386 177.706 176.300 0.034 0.000 1.069 164 M CA 1.999 57.307 55.300 0.012 0.000 1.102 164 M CB -0.709 31.891 32.600 0.000 0.000 1.336 164 M HN 0.814 nan 8.290 nan 0.000 0.404 165 D N -1.255 119.165 120.400 0.034 0.000 2.123 165 D HA -0.149 4.513 4.640 0.037 0.000 0.196 165 D C 1.792 178.149 176.300 0.096 0.000 0.992 165 D CA 2.008 56.038 54.000 0.049 0.000 0.833 165 D CB -0.153 40.657 40.800 0.016 0.000 0.954 165 D HN 0.394 nan 8.370 nan 0.000 0.455 166 T N 1.535 116.171 114.554 0.138 0.000 2.777 166 T HA -0.088 4.284 4.350 0.037 0.000 0.266 166 T C 2.067 176.900 174.700 0.221 0.000 1.040 166 T CA 0.356 62.607 62.100 0.251 0.000 1.141 166 T CB 0.089 69.177 68.868 0.367 0.000 0.868 166 T HN 0.081 nan 8.240 nan 0.000 0.444 167 I N 1.004 121.650 120.570 0.126 0.000 2.179 167 I HA -0.077 4.115 4.170 0.037 0.000 0.242 167 I C 2.244 178.419 176.117 0.095 0.000 1.088 167 I CA 1.183 62.529 61.300 0.077 0.000 1.357 167 I CB -1.279 36.727 38.000 0.010 0.000 1.051 167 I HN 0.212 nan 8.210 nan 0.000 0.409 168 L N 1.052 122.324 121.223 0.081 0.000 2.083 168 L HA -0.126 4.236 4.340 0.037 0.000 0.209 168 L C 2.655 179.583 176.870 0.096 0.000 1.083 168 L CA 1.969 56.852 54.840 0.070 0.000 0.752 168 L CB -1.242 40.847 42.059 0.051 0.000 0.899 168 L HN 0.204 nan 8.230 nan 0.000 0.433 169 A N -0.844 122.061 122.820 0.142 0.000 2.014 169 A HA -0.121 4.221 4.320 0.037 0.000 0.218 169 A C 1.827 179.565 177.584 0.256 0.000 1.163 169 A CA 1.603 53.746 52.037 0.176 0.000 0.652 169 A CB -0.518 18.610 19.000 0.213 0.000 0.808 169 A HN 0.516 nan 8.150 nan 0.000 0.449 170 N N -0.696 118.209 118.700 0.341 0.000 2.205 170 N HA 0.311 5.073 4.740 0.037 0.000 0.201 170 N C 1.388 177.187 175.510 0.481 0.000 1.128 170 N CA 0.633 54.029 53.050 0.577 0.000 0.867 170 N CB 0.122 39.036 38.487 0.711 0.000 0.996 170 N HN 0.357 nan 8.380 nan 0.000 0.503 171 A N 2.027 124.989 122.820 0.237 0.000 1.940 171 A HA -0.248 4.094 4.320 0.037 0.000 0.219 171 A C 2.158 179.838 177.584 0.160 0.000 1.176 171 A CA 1.488 53.638 52.037 0.187 0.000 0.631 171 A CB -0.487 18.562 19.000 0.082 0.000 0.814 171 A HN 0.441 nan 8.150 nan 0.000 0.446 172 R N -1.509 118.975 120.500 -0.027 0.000 2.103 172 R HA -0.169 4.194 4.340 0.037 0.000 0.242 172 R C 1.443 177.637 176.300 -0.177 0.000 1.142 172 R CA 1.947 57.932 56.100 -0.192 0.000 0.960 172 R CB -0.956 29.083 30.300 -0.434 0.000 0.858 172 R HN 0.415 nan 8.270 nan 0.000 0.439 173 F N 0.292 120.321 119.950 0.132 0.000 2.699 173 F HA 0.116 4.666 4.527 0.038 0.000 0.298 173 F C 0.401 175.949 175.800 -0.420 0.000 1.154 173 F CA 0.356 58.302 58.000 -0.090 0.000 1.457 173 F CB 0.010 38.970 39.000 -0.066 0.000 1.106 173 F HN -0.098 nan 8.300 nan 0.000 0.585 174 F N 0.137 120.194 119.950 0.178 0.000 2.577 174 F HA 0.279 4.827 4.527 0.037 0.000 0.342 174 F C -0.061 175.775 175.800 0.059 0.000 1.479 174 F CA -1.286 56.782 58.000 0.113 0.000 1.110 174 F CB -0.379 38.647 39.000 0.044 0.000 1.306 174 F HN -0.088 nan 8.300 nan 0.000 0.554 175 D N -0.190 120.292 120.400 0.137 0.000 3.012 175 D HA -0.210 4.452 4.640 0.037 0.000 0.222 175 D C 1.631 177.972 176.300 0.068 0.000 1.167 175 D CA 1.370 55.421 54.000 0.086 0.000 0.854 175 D CB -1.285 39.569 40.800 0.090 0.000 1.107 175 D HN 0.791 nan 8.370 nan 0.000 0.421 176 G N 0.073 108.914 108.800 0.070 0.000 2.186 176 G HA2 -0.367 3.615 3.960 0.037 0.000 0.266 176 G HA3 -0.367 3.615 3.960 0.037 0.000 0.266 176 G C 0.017 174.947 174.900 0.049 0.000 0.982 176 G CA 0.958 46.082 45.100 0.040 0.000 0.670 176 G HN 0.540 nan 8.290 nan 0.000 0.533 177 E N 0.040 120.284 120.200 0.073 0.000 2.146 177 E HA 0.506 4.879 4.350 0.037 0.000 0.282 177 E C 1.547 178.167 176.600 0.033 0.000 0.989 177 E CA -0.677 55.750 56.400 0.046 0.000 0.799 177 E CB 1.062 30.788 29.700 0.044 0.000 1.088 177 E HN 0.233 nan 8.360 nan 0.000 0.397 178 L N 1.803 123.030 121.223 0.007 0.000 2.012 178 L HA -0.208 4.154 4.340 0.037 0.000 0.210 178 L C 2.568 179.400 176.870 -0.063 0.000 1.073 178 L CA 1.841 56.670 54.840 -0.018 0.000 0.748 178 L CB -1.034 41.016 42.059 -0.015 0.000 0.891 178 L HN 0.645 nan 8.230 nan 0.000 0.431 179 T N -3.270 111.253 114.554 -0.052 0.000 3.025 179 T HA -0.127 4.246 4.350 0.037 0.000 0.270 179 T C 1.754 176.390 174.700 -0.107 0.000 1.126 179 T CA 0.707 62.762 62.100 -0.074 0.000 1.105 179 T CB -0.168 68.672 68.868 -0.047 0.000 0.884 179 T HN 0.164 nan 8.240 nan 0.000 0.522 180 K N 0.895 121.241 120.400 -0.090 0.000 2.243 180 K HA 0.199 4.542 4.320 0.037 0.000 0.201 180 K C 0.710 177.074 176.600 -0.393 0.000 1.051 180 K CA 0.129 56.357 56.287 -0.098 0.000 0.970 180 K CB -0.238 32.311 32.500 0.082 0.000 0.755 180 K HN 0.345 nan 8.250 nan 0.000 0.465 181 V N 3.992 123.592 119.914 -0.523 0.000 2.637 181 V HA 0.042 4.185 4.120 0.037 0.000 0.296 181 V C -2.192 173.440 176.094 -0.770 0.000 1.046 181 V CA -1.401 60.293 62.300 -1.011 0.000 1.066 181 V CB 0.392 31.887 31.823 -0.547 0.000 0.968 181 V HN 0.072 nan 8.190 nan 0.000 0.483 182 P HA 0.064 nan 4.420 nan 0.000 0.264 182 P C 0.945 178.024 177.300 -0.368 0.000 1.183 182 P CA 0.345 63.086 63.100 -0.598 0.000 0.763 182 P CB 0.440 31.727 31.700 -0.689 0.000 0.807 183 T N 1.765 116.170 114.554 -0.249 0.000 2.867 183 T HA 0.001 4.373 4.350 0.037 0.000 0.268 183 T C 0.880 175.483 174.700 -0.163 0.000 1.057 183 T CA 1.402 63.395 62.100 -0.178 0.000 1.136 183 T CB -0.203 68.585 68.868 -0.133 0.000 0.874 183 T HN 0.362 nan 8.240 nan 0.000 0.466 184 M N -0.821 118.683 119.600 -0.160 0.000 2.691 184 M HA 0.689 5.191 4.480 0.037 0.000 0.293 184 M C -1.292 174.904 176.300 -0.173 0.000 1.259 184 M CA -1.064 54.141 55.300 -0.159 0.000 0.827 184 M CB 2.540 35.075 32.600 -0.110 0.000 1.753 184 M HN 0.004 nan 8.290 nan 0.000 0.465 185 A N 0.945 123.639 122.820 -0.211 0.000 2.606 185 A HA 0.851 5.193 4.320 0.037 0.000 0.293 185 A C -1.830 175.704 177.584 -0.082 0.000 1.082 185 A CA -0.737 51.178 52.037 -0.204 0.000 0.685 185 A CB 1.488 20.160 19.000 -0.546 0.000 1.284 185 A HN 0.785 nan 8.150 nan 0.000 0.408 186 L N 1.211 122.415 121.223 -0.032 0.000 2.289 186 L HA 0.704 5.066 4.340 0.037 0.000 0.285 186 L C 0.241 177.137 176.870 0.043 0.000 1.049 186 L CA -0.287 54.544 54.840 -0.015 0.000 0.804 186 L CB 1.686 43.711 42.059 -0.057 0.000 1.195 186 L HN 0.808 nan 8.230 nan 0.000 0.428 187 T N 2.051 116.640 114.554 0.058 0.000 2.916 187 T HA 0.465 4.838 4.350 0.037 0.000 0.305 187 T C -0.465 174.279 174.700 0.074 0.000 1.119 187 T CA -0.563 61.595 62.100 0.096 0.000 1.008 187 T CB 1.575 70.549 68.868 0.177 0.000 1.129 187 T HN 0.347 nan 8.240 nan 0.000 0.480 188 V N 2.625 122.600 119.914 0.102 0.000 3.096 188 V HA 0.769 4.911 4.120 0.037 0.000 0.306 188 V C 1.056 177.186 176.094 0.060 0.000 1.088 188 V CA 0.022 62.407 62.300 0.142 0.000 1.129 188 V CB 0.028 31.983 31.823 0.221 0.000 1.014 188 V HN 1.045 nan 8.190 nan 0.000 0.486 189 G N 1.019 109.850 108.800 0.052 0.000 2.547 189 G HA2 0.431 4.414 3.960 0.037 0.000 0.291 189 G HA3 0.431 4.414 3.960 0.037 0.000 0.291 189 G C 0.680 175.570 174.900 -0.017 0.000 1.211 189 G CA -0.192 44.919 45.100 0.018 0.000 0.950 189 G HN 0.854 nan 8.290 nan 0.000 0.504 190 V N 1.195 121.091 119.914 -0.030 0.000 2.343 190 V HA -0.105 4.037 4.120 0.037 0.000 0.247 190 V C 3.019 179.060 176.094 -0.089 0.000 1.051 190 V CA 2.456 64.710 62.300 -0.077 0.000 1.036 190 V CB -0.948 30.813 31.823 -0.103 0.000 0.654 190 V HN 0.832 nan 8.190 nan 0.000 0.451 191 G N -0.406 108.364 108.800 -0.050 0.000 2.422 191 G HA2 -0.212 3.771 3.960 0.037 0.000 0.218 191 G HA3 -0.212 3.771 3.960 0.037 0.000 0.218 191 G C 1.663 176.565 174.900 0.003 0.000 1.140 191 G CA 1.429 46.511 45.100 -0.028 0.000 0.775 191 G HN 0.483 nan 8.290 nan 0.000 0.545 192 T N 1.007 115.567 114.554 0.009 0.000 2.708 192 T HA -0.126 4.246 4.350 0.037 0.000 0.266 192 T C 2.537 177.254 174.700 0.028 0.000 1.037 192 T CA 1.372 63.493 62.100 0.036 0.000 1.146 192 T CB -0.281 68.629 68.868 0.070 0.000 0.865 192 T HN 0.085 nan 8.240 nan 0.000 0.435 193 V N 1.596 121.466 119.914 -0.073 0.000 2.453 193 V HA -0.096 4.047 4.120 0.037 0.000 0.247 193 V C 2.569 178.739 176.094 0.127 0.000 1.048 193 V CA 1.145 63.335 62.300 -0.183 0.000 1.049 193 V CB -0.599 31.048 31.823 -0.294 0.000 0.672 193 V HN 0.429 nan 8.190 nan 0.000 0.457 194 M N -0.141 119.553 119.600 0.158 0.000 2.267 194 M HA -0.155 4.348 4.480 0.037 0.000 0.263 194 M C 1.603 178.079 176.300 0.294 0.000 1.063 194 M CA 1.363 56.832 55.300 0.283 0.000 1.090 194 M CB -1.080 31.559 32.600 0.066 0.000 1.392 194 M HN 0.355 nan 8.290 nan 0.000 0.422 195 D N 0.753 121.255 120.400 0.169 0.000 2.371 195 D HA 0.105 4.768 4.640 0.037 0.000 0.221 195 D C 0.644 177.047 176.300 0.172 0.000 0.986 195 D CA 0.219 54.296 54.000 0.129 0.000 0.899 195 D CB 0.012 40.852 40.800 0.067 0.000 0.902 195 D HN 0.208 nan 8.370 nan 0.000 0.530 196 A N 0.406 123.384 122.820 0.263 0.000 2.445 196 A HA 0.125 4.467 4.320 0.037 0.000 0.242 196 A C 1.348 179.110 177.584 0.298 0.000 1.075 196 A CA -0.236 51.958 52.037 0.261 0.000 0.777 196 A CB 0.503 19.697 19.000 0.324 0.000 1.013 196 A HN 0.043 nan 8.150 nan 0.000 0.493 197 R N 0.016 120.623 120.500 0.178 0.000 2.115 197 R HA -0.037 4.326 4.340 0.037 0.000 0.230 197 R C 0.516 176.970 176.300 0.258 0.000 1.111 197 R CA 1.586 57.784 56.100 0.164 0.000 0.976 197 R CB 0.147 30.500 30.300 0.087 0.000 0.870 197 R HN 0.860 nan 8.270 nan 0.000 0.445 198 E N -0.037 120.302 120.200 0.233 0.000 2.343 198 E HA 0.320 4.692 4.350 0.037 0.000 0.278 198 E C -1.743 174.895 176.600 0.063 0.000 0.910 198 E CA -0.600 55.927 56.400 0.211 0.000 0.757 198 E CB 2.311 32.130 29.700 0.199 0.000 1.218 198 E HN -0.206 nan 8.360 nan 0.000 0.435 199 V N 4.452 124.281 119.914 -0.142 0.000 2.531 199 V HA 0.451 4.594 4.120 0.037 0.000 0.301 199 V C -0.407 175.493 176.094 -0.323 0.000 1.034 199 V CA -0.678 61.437 62.300 -0.310 0.000 0.865 199 V CB 1.652 33.029 31.823 -0.744 0.000 0.995 199 V HN 0.799 nan 8.190 nan 0.000 0.424 200 M N 6.351 125.819 119.600 -0.221 0.000 2.134 200 M HA 0.597 5.100 4.480 0.037 0.000 0.310 200 M C -1.744 174.379 176.300 -0.295 0.000 0.966 200 M CA -0.478 54.685 55.300 -0.229 0.000 0.922 200 M CB 1.055 33.655 32.600 0.001 0.000 1.537 200 M HN 0.430 nan 8.290 nan 0.000 0.424 201 I N 6.810 127.100 120.570 -0.467 0.000 2.321 201 I HA 0.333 4.525 4.170 0.037 0.000 0.291 201 I C -0.590 175.423 176.117 -0.173 0.000 0.998 201 I CA -0.559 60.526 61.300 -0.359 0.000 1.227 201 I CB 1.124 38.819 38.000 -0.508 0.000 1.368 201 I HN 0.763 nan 8.210 nan 0.000 0.466 202 L N 7.400 128.566 121.223 -0.096 0.000 2.264 202 L HA 0.577 4.940 4.340 0.037 0.000 0.289 202 L C -0.274 176.594 176.870 -0.004 0.000 1.044 202 L CA -0.351 54.459 54.840 -0.050 0.000 0.807 202 L CB 0.906 42.932 42.059 -0.056 0.000 1.192 202 L HN 0.398 nan 8.230 nan 0.000 0.425 203 I N 3.026 123.603 120.570 0.010 0.000 2.468 203 I HA 0.416 4.608 4.170 0.037 0.000 0.285 203 I C -0.224 175.910 176.117 0.029 0.000 1.039 203 I CA -0.304 61.010 61.300 0.023 0.000 1.074 203 I CB 2.270 40.286 38.000 0.027 0.000 1.228 203 I HN 0.607 nan 8.210 nan 0.000 0.436 204 T N 1.596 116.187 114.554 0.063 0.000 2.893 204 T HA 0.885 5.257 4.350 0.037 0.000 0.293 204 T C -0.161 174.579 174.700 0.067 0.000 1.027 204 T CA -0.669 61.508 62.100 0.128 0.000 0.988 204 T CB 2.048 71.132 68.868 0.359 0.000 1.043 204 T HN 1.281 nan 8.240 nan 0.000 0.461 205 G N 0.263 109.120 108.800 0.095 0.000 2.697 205 G HA2 0.394 4.377 3.960 0.037 0.000 0.686 205 G HA3 0.394 4.377 3.960 0.037 0.000 0.686 205 G C 0.618 175.536 174.900 0.030 0.000 1.179 205 G CA -0.372 44.807 45.100 0.132 0.000 0.765 205 G HN 1.563 nan 8.290 nan 0.000 0.649 206 A N 1.468 124.383 122.820 0.158 0.000 2.015 206 A HA 0.024 4.366 4.320 0.037 0.000 0.219 206 A C 1.945 179.601 177.584 0.120 0.000 1.163 206 A CA 2.223 54.328 52.037 0.112 0.000 0.646 206 A CB -0.674 18.396 19.000 0.117 0.000 0.806 206 A HN 1.787 nan 8.150 nan 0.000 0.448 207 H N -1.257 117.854 119.070 0.068 0.000 2.561 207 H HA 0.103 4.682 4.556 0.038 0.000 0.278 207 H C 0.575 175.967 175.328 0.106 0.000 1.014 207 H CA 1.255 57.350 56.048 0.077 0.000 1.211 207 H CB -0.074 29.727 29.762 0.064 0.000 1.365 207 H HN 0.292 nan 8.280 nan 0.000 0.594 208 K N 0.384 120.618 120.400 -0.277 0.000 2.358 208 K HA 0.347 4.689 4.320 0.037 0.000 0.200 208 K C 1.991 178.583 176.600 -0.013 0.000 1.030 208 K CA 0.557 56.754 56.287 -0.150 0.000 1.097 208 K CB 0.623 32.977 32.500 -0.244 0.000 0.862 208 K HN 0.279 nan 8.250 nan 0.000 0.534 209 A N 0.898 123.729 122.820 0.018 0.000 1.883 209 A HA -0.179 4.163 4.320 0.037 0.000 0.217 209 A C 2.018 179.657 177.584 0.092 0.000 1.186 209 A CA 1.323 53.386 52.037 0.045 0.000 0.624 209 A CB -0.679 18.353 19.000 0.054 0.000 0.822 209 A HN 0.292 nan 8.150 nan 0.000 0.444 210 F N 0.581 120.536 119.950 0.009 0.000 2.146 210 F HA -0.041 4.510 4.527 0.038 0.000 0.298 210 F C 2.571 178.373 175.800 0.004 0.000 1.096 210 F CA 1.305 59.316 58.000 0.019 0.000 1.275 210 F CB -0.189 38.825 39.000 0.023 0.000 1.008 210 F HN 0.262 nan 8.300 nan 0.000 0.480 211 A N 0.441 123.322 122.820 0.102 0.000 1.933 211 A HA -0.174 4.168 4.320 0.037 0.000 0.218 211 A C 2.300 179.823 177.584 -0.101 0.000 1.175 211 A CA 1.620 53.690 52.037 0.056 0.000 0.628 211 A CB -1.148 18.000 19.000 0.247 0.000 0.814 211 A HN 0.541 nan 8.150 nan 0.000 0.444 212 L N -1.545 119.631 121.223 -0.079 0.000 2.046 212 L HA -0.181 4.181 4.340 0.037 0.000 0.208 212 L C 2.572 179.293 176.870 -0.250 0.000 1.077 212 L CA 2.248 57.002 54.840 -0.144 0.000 0.747 212 L CB -0.484 41.505 42.059 -0.117 0.000 0.896 212 L HN 0.667 nan 8.230 nan 0.000 0.432 213 Y N 0.869 120.958 120.300 -0.353 0.000 2.128 213 Y HA -0.283 4.290 4.550 0.038 0.000 0.284 213 Y C 2.528 178.113 175.900 -0.525 0.000 1.154 213 Y CA 1.633 59.486 58.100 -0.413 0.000 1.149 213 Y CB -0.180 38.013 38.460 -0.446 0.000 0.976 213 Y HN -0.019 nan 8.280 nan 0.000 0.505 214 K N 0.508 120.311 120.400 -0.994 0.000 2.097 214 K HA -0.074 4.268 4.320 0.037 0.000 0.206 214 K C 2.337 178.526 176.600 -0.684 0.000 1.049 214 K CA 1.182 56.758 56.287 -1.185 0.000 0.933 214 K CB -0.769 30.660 32.500 -1.785 0.000 0.717 214 K HN 0.488 nan 8.250 nan 0.000 0.442 215 A N 1.296 123.873 122.820 -0.405 0.000 1.968 215 A HA -0.054 4.288 4.320 0.037 0.000 0.217 215 A C 1.966 179.404 177.584 -0.243 0.000 1.169 215 A CA 1.294 53.224 52.037 -0.178 0.000 0.638 215 A CB -0.311 18.678 19.000 -0.019 0.000 0.812 215 A HN 0.440 nan 8.150 nan 0.000 0.446 216 I N -5.493 114.847 120.570 -0.383 0.000 4.327 216 I HA 0.386 4.578 4.170 0.037 0.000 0.331 216 I C 1.456 177.384 176.117 -0.315 0.000 1.348 216 I CA 0.689 61.769 61.300 -0.365 0.000 1.152 216 I CB 0.476 38.148 38.000 -0.548 0.000 1.151 216 I HN 0.190 nan 8.210 nan 0.000 0.410 217 E N 1.607 121.548 120.200 -0.432 0.000 2.330 217 E HA 0.177 4.550 4.350 0.037 0.000 0.200 217 E C 0.648 176.996 176.600 -0.419 0.000 0.922 217 E CA 0.073 56.245 56.400 -0.381 0.000 0.935 217 E CB 0.546 30.028 29.700 -0.363 0.000 0.917 217 E HN 0.506 nan 8.360 nan 0.000 0.491 218 E N -0.327 119.516 120.200 -0.596 0.000 2.292 218 E HA 0.354 4.727 4.350 0.037 0.000 0.258 218 E C 0.023 176.470 176.600 -0.255 0.000 1.115 218 E CA -0.441 55.703 56.400 -0.426 0.000 0.929 218 E CB 1.192 30.566 29.700 -0.544 0.000 1.161 218 E HN 0.162 nan 8.360 nan 0.000 0.453 219 G N -0.325 108.382 108.800 -0.155 0.000 2.563 219 G HA2 0.245 4.228 3.960 0.037 0.000 0.283 219 G HA3 0.245 4.228 3.960 0.037 0.000 0.283 219 G C -0.333 174.543 174.900 -0.040 0.000 1.309 219 G CA -0.624 44.426 45.100 -0.083 0.000 1.022 219 G HN 0.278 nan 8.290 nan 0.000 0.501 220 V N 1.871 121.777 119.914 -0.014 0.000 2.475 220 V HA 0.105 4.248 4.120 0.037 0.000 0.292 220 V C 0.219 176.337 176.094 0.040 0.000 1.003 220 V CA 0.126 62.433 62.300 0.011 0.000 1.120 220 V CB 0.211 32.032 31.823 -0.004 0.000 0.937 220 V HN 0.695 nan 8.190 nan 0.000 0.476 221 N N 2.989 121.750 118.700 0.102 0.000 2.425 221 N HA 0.200 4.962 4.740 0.037 0.000 0.289 221 N C 0.520 176.184 175.510 0.256 0.000 1.074 221 N CA -0.620 52.539 53.050 0.183 0.000 0.905 221 N CB 1.574 40.220 38.487 0.266 0.000 1.586 221 N HN 0.820 nan 8.380 nan 0.000 0.490 222 H N 1.965 121.067 119.070 0.053 0.000 2.563 222 H HA 0.101 4.679 4.556 0.037 0.000 0.272 222 H C 0.678 175.998 175.328 -0.013 0.000 1.005 222 H CA 0.276 56.335 56.048 0.019 0.000 1.171 222 H CB 0.376 30.139 29.762 0.000 0.000 1.351 222 H HN 0.289 nan 8.280 nan 0.000 0.602 223 M N -0.091 119.546 119.600 0.061 0.000 2.506 223 M HA 0.033 4.536 4.480 0.037 0.000 0.260 223 M C -0.576 175.375 176.300 -0.581 0.000 1.104 223 M CA 0.463 55.580 55.300 -0.307 0.000 1.112 223 M CB -0.353 32.108 32.600 -0.230 0.000 1.401 223 M HN 0.446 nan 8.290 nan 0.000 0.473 224 W N 0.642 121.970 121.300 0.047 0.000 2.387 224 W HA 0.271 4.952 4.660 0.035 0.000 0.285 224 W C 1.342 177.896 176.519 0.057 0.000 1.011 224 W CA -0.486 56.885 57.345 0.043 0.000 1.576 224 W CB -0.312 29.150 29.460 0.002 0.000 1.540 224 W HN 0.138 nan 8.180 nan 0.000 0.383 225 T N -3.490 111.169 114.554 0.176 0.000 2.869 225 T HA -0.214 4.158 4.350 0.037 0.000 0.270 225 T C 1.526 176.328 174.700 0.170 0.000 1.082 225 T CA 1.419 63.601 62.100 0.137 0.000 1.123 225 T CB -0.312 68.611 68.868 0.091 0.000 0.856 225 T HN 0.167 nan 8.240 nan 0.000 0.499 226 V N 2.679 122.764 119.914 0.285 0.000 2.913 226 V HA -0.111 4.031 4.120 0.037 0.000 0.260 226 V C 2.966 179.294 176.094 0.390 0.000 1.098 226 V CA 1.561 64.124 62.300 0.438 0.000 1.121 226 V CB -0.870 31.194 31.823 0.400 0.000 0.714 226 V HN 0.830 nan 8.190 nan 0.000 0.487 227 S N 0.941 116.774 115.700 0.223 0.000 2.474 227 S HA -0.093 4.399 4.470 0.037 0.000 0.235 227 S C 2.029 176.670 174.600 0.069 0.000 0.997 227 S CA 1.039 59.319 58.200 0.134 0.000 0.949 227 S CB -0.340 62.916 63.200 0.094 0.000 0.766 227 S HN 0.563 nan 8.310 nan 0.000 0.517 228 A N 1.091 123.881 122.820 -0.049 0.000 2.019 228 A HA 0.131 4.474 4.320 0.037 0.000 0.219 228 A C 1.601 179.017 177.584 -0.281 0.000 1.164 228 A CA 0.972 52.869 52.037 -0.233 0.000 0.644 228 A CB -1.057 17.686 19.000 -0.427 0.000 0.805 228 A HN 0.614 nan 8.150 nan 0.000 0.449 229 F N 0.181 120.195 119.950 0.107 0.000 2.771 229 F HA -0.047 4.499 4.527 0.031 0.000 0.299 229 F C 2.294 178.194 175.800 0.167 0.000 1.177 229 F CA 0.841 58.917 58.000 0.128 0.000 1.450 229 F CB -0.271 38.760 39.000 0.052 0.000 1.114 229 F HN 0.312 nan 8.300 nan 0.000 0.587 230 Q N -0.032 119.896 119.800 0.213 0.000 2.364 230 Q HA -0.137 4.226 4.340 0.037 0.000 0.207 230 Q C 1.124 177.200 176.000 0.126 0.000 0.970 230 Q CA 0.891 56.790 55.803 0.159 0.000 0.888 230 Q CB -0.103 28.682 28.738 0.079 0.000 0.951 230 Q HN 0.559 nan 8.270 nan 0.000 0.469 231 Q N -0.345 119.517 119.800 0.103 0.000 2.186 231 Q HA 0.097 4.460 4.340 0.037 0.000 0.241 231 Q C -0.489 175.569 176.000 0.097 0.000 0.849 231 Q CA -0.149 55.695 55.803 0.069 0.000 1.053 231 Q CB 0.695 29.442 28.738 0.014 0.000 1.146 231 Q HN 0.219 nan 8.270 nan 0.000 0.475 232 H N 1.485 120.614 119.070 0.098 0.000 2.457 232 H HA 0.185 4.763 4.556 0.037 0.000 0.335 232 H C -1.732 173.667 175.328 0.119 0.000 1.115 232 H CA -1.938 54.188 56.048 0.129 0.000 1.219 232 H CB 1.957 31.878 29.762 0.266 0.000 1.471 232 H HN -0.010 nan 8.280 nan 0.000 0.491 233 P HA -0.027 nan 4.420 nan 0.000 0.223 233 P C 0.220 177.605 177.300 0.142 0.000 1.151 233 P CA 0.687 63.771 63.100 -0.026 0.000 0.787 233 P CB 0.948 32.580 31.700 -0.114 0.000 0.788 234 R N -0.059 120.664 120.500 0.372 0.000 2.855 234 R HA 0.325 4.688 4.340 0.037 0.000 0.261 234 R C -1.210 175.265 176.300 0.291 0.000 1.826 234 R CA -0.088 56.209 56.100 0.328 0.000 1.435 234 R CB 0.549 31.003 30.300 0.257 0.000 1.383 234 R HN -0.158 nan 8.270 nan 0.000 0.583 235 T N 2.033 116.678 114.554 0.151 0.000 2.856 235 T HA 0.468 4.840 4.350 0.037 0.000 0.283 235 T C -0.788 173.799 174.700 -0.189 0.000 1.008 235 T CA -0.491 61.523 62.100 -0.144 0.000 0.997 235 T CB 2.162 70.887 68.868 -0.237 0.000 0.992 235 T HN 0.085 nan 8.240 nan 0.000 0.454 236 V N 3.313 123.018 119.914 -0.348 0.000 2.487 236 V HA 0.522 4.665 4.120 0.037 0.000 0.298 236 V C -1.122 174.678 176.094 -0.489 0.000 1.028 236 V CA -0.894 61.212 62.300 -0.325 0.000 0.860 236 V CB 1.239 32.895 31.823 -0.278 0.000 0.991 236 V HN 0.809 nan 8.190 nan 0.000 0.427 237 F N 3.533 123.305 119.950 -0.297 0.000 2.388 237 F HA 0.595 5.147 4.527 0.041 0.000 0.358 237 F C 0.101 175.699 175.800 -0.336 0.000 1.122 237 F CA -0.671 57.159 58.000 -0.282 0.000 1.056 237 F CB 1.870 40.702 39.000 -0.281 0.000 1.155 237 F HN 0.184 nan 8.300 nan 0.000 0.461 238 V N 3.823 123.650 119.914 -0.145 0.000 2.357 238 V HA 0.503 4.645 4.120 0.037 0.000 0.284 238 V C -0.369 175.646 176.094 -0.130 0.000 1.018 238 V CA -0.667 61.495 62.300 -0.231 0.000 0.841 238 V CB 0.815 32.528 31.823 -0.183 0.000 0.991 238 V HN 0.950 nan 8.190 nan 0.000 0.437 239 C N 2.697 121.908 119.300 -0.148 0.000 3.213 239 C HA 0.821 5.303 4.460 0.037 0.000 0.319 239 C C -0.557 174.384 174.990 -0.083 0.000 1.386 239 C CA -0.973 57.995 59.018 -0.083 0.000 1.494 239 C CB 1.927 29.627 27.740 -0.067 0.000 1.905 239 C HN 0.848 nan 8.230 nan 0.000 0.456 240 D N -0.109 120.273 120.400 -0.030 0.000 2.442 240 D HA 0.265 4.927 4.640 0.037 0.000 0.254 240 D C 0.736 177.020 176.300 -0.026 0.000 1.069 240 D CA -0.498 53.491 54.000 -0.019 0.000 1.017 240 D CB 0.395 41.230 40.800 0.058 0.000 1.172 240 D HN 0.531 nan 8.370 nan 0.000 0.561 241 E N 0.105 120.279 120.200 -0.042 0.000 2.070 241 E HA -0.193 4.179 4.350 0.037 0.000 0.197 241 E C 1.217 177.814 176.600 -0.004 0.000 1.004 241 E CA 1.448 57.826 56.400 -0.036 0.000 0.805 241 E CB -0.221 29.444 29.700 -0.059 0.000 0.744 241 E HN 0.512 nan 8.360 nan 0.000 0.451 242 D N 0.385 120.800 120.400 0.025 0.000 2.182 242 D HA -0.132 4.531 4.640 0.037 0.000 0.201 242 D C 1.682 177.999 176.300 0.027 0.000 0.986 242 D CA 1.346 55.372 54.000 0.044 0.000 0.847 242 D CB -0.251 40.599 40.800 0.084 0.000 0.942 242 D HN 0.200 nan 8.370 nan 0.000 0.467 243 A N 0.209 123.036 122.820 0.011 0.000 2.168 243 A HA -0.062 4.280 4.320 0.037 0.000 0.215 243 A C 2.085 179.655 177.584 -0.024 0.000 1.152 243 A CA 1.674 53.702 52.037 -0.015 0.000 0.716 243 A CB -0.515 18.470 19.000 -0.025 0.000 0.794 243 A HN 0.338 nan 8.150 nan 0.000 0.465 244 T N -2.763 111.778 114.554 -0.021 0.000 3.107 244 T HA 0.222 4.595 4.350 0.037 0.000 0.249 244 T C 1.523 176.217 174.700 -0.010 0.000 1.096 244 T CA 0.282 62.367 62.100 -0.026 0.000 1.012 244 T CB -0.482 68.370 68.868 -0.027 0.000 0.977 244 T HN 0.285 nan 8.240 nan 0.000 0.527 245 L N 0.670 121.893 121.223 -0.000 0.000 2.189 245 L HA -0.057 4.305 4.340 0.037 0.000 0.214 245 L C 2.589 179.452 176.870 -0.012 0.000 1.097 245 L CA 1.274 56.115 54.840 0.002 0.000 0.764 245 L CB -0.422 41.646 42.059 0.015 0.000 0.900 245 L HN 0.302 nan 8.230 nan 0.000 0.436 246 E N -0.226 119.965 120.200 -0.015 0.000 2.474 246 E HA 0.190 4.562 4.350 0.037 0.000 0.195 246 E C 0.623 177.182 176.600 -0.068 0.000 1.039 246 E CA 0.037 56.393 56.400 -0.074 0.000 0.881 246 E CB 0.326 29.982 29.700 -0.075 0.000 0.970 246 E HN 0.428 nan 8.360 nan 0.000 0.486 247 L N 1.101 122.326 121.223 0.004 0.000 2.456 247 L HA 0.197 4.560 4.340 0.037 0.000 0.257 247 L C 0.856 177.742 176.870 0.027 0.000 1.162 247 L CA -0.343 54.525 54.840 0.046 0.000 0.808 247 L CB 0.566 42.636 42.059 0.018 0.000 1.136 247 L HN -0.297 nan 8.230 nan 0.000 0.466 248 K N 0.326 120.754 120.400 0.046 0.000 2.295 248 K HA 0.096 4.438 4.320 0.037 0.000 0.270 248 K C 0.937 177.556 176.600 0.032 0.000 1.011 248 K CA -0.458 55.846 56.287 0.029 0.000 0.953 248 K CB 1.504 34.023 32.500 0.032 0.000 0.956 248 K HN 0.333 nan 8.250 nan 0.000 0.477 249 V N 3.115 123.041 119.914 0.021 0.000 2.324 249 V HA -0.297 3.846 4.120 0.037 0.000 0.250 249 V C 2.408 178.525 176.094 0.038 0.000 1.060 249 V CA 1.852 64.167 62.300 0.025 0.000 1.042 249 V CB -0.495 31.337 31.823 0.014 0.000 0.650 249 V HN 0.816 nan 8.190 nan 0.000 0.450 250 K N -0.373 120.046 120.400 0.031 0.000 2.063 250 K HA -0.219 4.123 4.320 0.037 0.000 0.208 250 K C 2.141 178.779 176.600 0.064 0.000 1.048 250 K CA 2.085 58.391 56.287 0.031 0.000 0.928 250 K CB -0.281 32.221 32.500 0.004 0.000 0.713 250 K HN 0.541 nan 8.250 nan 0.000 0.442 251 T N 0.525 115.129 114.554 0.082 0.000 2.737 251 T HA -0.103 4.270 4.350 0.037 0.000 0.265 251 T C 1.864 176.730 174.700 0.277 0.000 1.038 251 T CA 1.418 63.623 62.100 0.174 0.000 1.144 251 T CB -0.131 68.830 68.868 0.155 0.000 0.866 251 T HN 0.006 nan 8.240 nan 0.000 0.434 252 V N 1.515 121.534 119.914 0.174 0.000 2.427 252 V HA -0.141 4.001 4.120 0.037 0.000 0.248 252 V C 2.482 178.657 176.094 0.134 0.000 1.051 252 V CA 1.455 63.850 62.300 0.158 0.000 1.048 252 V CB -0.473 31.395 31.823 0.075 0.000 0.666 252 V HN 0.456 nan 8.190 nan 0.000 0.456 253 K N -0.910 119.548 120.400 0.096 0.000 2.057 253 K HA -0.205 4.138 4.320 0.037 0.000 0.207 253 K C 2.191 178.819 176.600 0.046 0.000 1.049 253 K CA 1.830 58.152 56.287 0.058 0.000 0.931 253 K CB -0.355 32.171 32.500 0.043 0.000 0.714 253 K HN 0.547 nan 8.250 nan 0.000 0.440 254 Y N 0.657 120.906 120.300 -0.086 0.000 2.145 254 Y HA -0.233 4.338 4.550 0.035 0.000 0.286 254 Y C 1.818 177.539 175.900 -0.299 0.000 1.145 254 Y CA 1.582 59.540 58.100 -0.236 0.000 1.148 254 Y CB -0.322 37.912 38.460 -0.378 0.000 0.981 254 Y HN -0.091 nan 8.280 nan 0.000 0.507 255 F N 0.290 120.251 119.950 0.019 0.000 2.367 255 F HA -0.020 4.528 4.527 0.035 0.000 0.298 255 F C 2.207 177.959 175.800 -0.082 0.000 1.094 255 F CA 1.150 59.115 58.000 -0.058 0.000 1.409 255 F CB -0.345 38.684 39.000 0.049 0.000 1.064 255 F HN -0.061 nan 8.300 nan 0.000 0.528 256 K N -0.180 120.265 120.400 0.075 0.000 2.155 256 K HA -0.038 4.304 4.320 0.037 0.000 0.203 256 K C 2.395 178.968 176.600 -0.045 0.000 1.052 256 K CA 1.001 57.299 56.287 0.020 0.000 0.948 256 K CB -0.653 31.856 32.500 0.015 0.000 0.728 256 K HN 0.339 nan 8.250 nan 0.000 0.448 257 G N 0.971 109.704 108.800 -0.112 0.000 2.443 257 G HA2 -0.176 3.806 3.960 0.037 0.000 0.219 257 G HA3 -0.176 3.806 3.960 0.037 0.000 0.219 257 G C 1.286 176.059 174.900 -0.211 0.000 1.131 257 G CA 0.299 45.304 45.100 -0.157 0.000 0.775 257 G HN 0.133 nan 8.290 nan 0.000 0.547 258 L N 0.469 121.528 121.223 -0.273 0.000 2.591 258 L HA 0.182 4.544 4.340 0.037 0.000 0.228 258 L C 2.448 179.180 176.870 -0.230 0.000 1.133 258 L CA -0.285 54.349 54.840 -0.345 0.000 0.880 258 L CB -0.021 41.759 42.059 -0.465 0.000 1.033 258 L HN 0.122 nan 8.230 nan 0.000 0.450 259 M N -0.658 118.908 119.600 -0.058 0.000 2.279 259 M HA -0.178 4.324 4.480 0.037 0.000 0.264 259 M C 2.243 178.566 176.300 0.038 0.000 1.062 259 M CA 1.484 56.806 55.300 0.036 0.000 1.099 259 M CB -0.736 31.884 32.600 0.033 0.000 1.394 259 M HN 0.290 nan 8.290 nan 0.000 0.426 260 L N -0.029 121.182 121.223 -0.021 0.000 2.046 260 L HA -0.114 4.248 4.340 0.037 0.000 0.208 260 L C 2.250 179.120 176.870 -0.000 0.000 1.077 260 L CA 1.577 56.415 54.840 -0.004 0.000 0.747 260 L CB -0.772 41.269 42.059 -0.030 0.000 0.896 260 L HN 0.025 nan 8.230 nan 0.000 0.432 261 V N -0.577 119.290 119.914 -0.079 0.000 2.307 261 V HA -0.308 3.835 4.120 0.037 0.000 0.245 261 V C 2.354 178.471 176.094 0.039 0.000 1.045 261 V CA 2.188 64.439 62.300 -0.082 0.000 1.024 261 V CB -0.834 30.849 31.823 -0.233 0.000 0.651 261 V HN 0.607 nan 8.190 nan 0.000 0.449 262 H N -0.319 118.821 119.070 0.116 0.000 2.462 262 H HA -0.051 4.527 4.556 0.037 0.000 0.292 262 H C 2.074 177.602 175.328 0.333 0.000 1.049 262 H CA 0.917 57.086 56.048 0.202 0.000 1.334 262 H CB 0.089 29.935 29.762 0.140 0.000 1.404 262 H HN 0.337 nan 8.280 nan 0.000 0.544 263 N N 0.908 119.834 118.700 0.378 0.000 2.453 263 N HA -0.093 4.669 4.740 0.037 0.000 0.183 263 N C 1.099 176.734 175.510 0.208 0.000 1.041 263 N CA 0.779 54.047 53.050 0.364 0.000 0.900 263 N CB 0.066 38.704 38.487 0.252 0.000 0.961 263 N HN 0.439 nan 8.380 nan 0.000 0.443 264 K N 0.322 120.832 120.400 0.182 0.000 2.504 264 K HA 0.067 4.410 4.320 0.037 0.000 0.195 264 K C 1.527 178.213 176.600 0.143 0.000 1.036 264 K CA 0.269 56.631 56.287 0.125 0.000 0.984 264 K CB 0.121 32.688 32.500 0.112 0.000 0.788 264 K HN 0.189 nan 8.250 nan 0.000 0.488 265 L N 0.301 121.645 121.223 0.201 0.000 2.395 265 L HA -0.066 4.297 4.340 0.037 0.000 0.218 265 L C 1.745 178.652 176.870 0.062 0.000 1.130 265 L CA 0.579 55.550 54.840 0.218 0.000 0.826 265 L CB 0.110 42.373 42.059 0.340 0.000 0.941 265 L HN 0.049 nan 8.230 nan 0.000 0.451 266 V N -6.365 113.496 119.914 -0.087 0.000 3.398 266 V HA 0.331 4.473 4.120 0.037 0.000 0.298 266 V C -0.159 175.841 176.094 -0.157 0.000 1.496 266 V CA -0.366 61.795 62.300 -0.231 0.000 1.044 266 V CB 0.612 32.085 31.823 -0.583 0.000 0.880 266 V HN 0.128 nan 8.190 nan 0.000 0.443 267 D N 2.392 122.741 120.400 -0.084 0.000 2.736 267 D HA 0.376 5.039 4.640 0.037 0.000 0.243 267 D C -2.941 173.309 176.300 -0.083 0.000 1.304 267 D CA -1.173 52.769 54.000 -0.097 0.000 0.934 267 D CB 3.251 44.024 40.800 -0.045 0.000 1.382 267 D HN 0.215 nan 8.370 nan 0.000 0.571 268 P HA 0.108 nan 4.420 nan 0.000 0.269 268 P C -0.396 176.633 177.300 -0.451 0.000 1.215 268 P CA -0.635 62.265 63.100 -0.334 0.000 0.780 268 P CB 1.075 32.501 31.700 -0.456 0.000 0.898 269 L N 3.446 124.423 121.223 -0.409 0.000 2.265 269 L HA 0.354 4.717 4.340 0.037 0.000 0.289 269 L C -0.600 176.026 176.870 -0.405 0.000 1.033 269 L CA -0.924 53.709 54.840 -0.344 0.000 0.814 269 L CB -0.152 41.744 42.059 -0.272 0.000 1.203 269 L HN 0.203 nan 8.230 nan 0.000 0.423 270 Y N 2.731 122.950 120.300 -0.135 0.000 2.295 270 Y HA 0.589 5.164 4.550 0.042 0.000 0.331 270 Y C 0.888 176.706 175.900 -0.136 0.000 1.311 270 Y CA 0.241 58.272 58.100 -0.115 0.000 1.430 270 Y CB 1.402 39.805 38.460 -0.094 0.000 1.339 270 Y HN 0.671 nan 8.280 nan 0.000 0.552 271 S N 0.446 116.190 115.700 0.073 0.000 2.556 271 S HA 0.371 4.863 4.470 0.037 0.000 0.271 271 S C 0.163 174.768 174.600 0.009 0.000 1.135 271 S CA -0.836 57.359 58.200 -0.007 0.000 0.858 271 S CB 0.604 63.779 63.200 -0.043 0.000 1.114 271 S HN 0.663 nan 8.310 nan 0.000 0.468 272 I N 0.168 120.731 120.570 -0.013 0.000 3.564 272 I HA 0.336 4.529 4.170 0.037 0.000 0.294 272 I C 0.572 176.685 176.117 -0.006 0.000 1.289 272 I CA -0.123 61.172 61.300 -0.009 0.000 1.325 272 I CB -0.306 37.687 38.000 -0.011 0.000 1.039 272 I HN 0.282 nan 8.210 nan 0.000 0.474 273 K N 2.202 122.596 120.400 -0.010 0.000 2.219 273 K HA 0.358 4.700 4.320 0.037 0.000 0.258 273 K C 0.008 176.604 176.600 -0.007 0.000 1.008 273 K CA -0.053 56.227 56.287 -0.012 0.000 0.928 273 K CB 0.568 33.056 32.500 -0.021 0.000 0.983 273 K HN 0.156 nan 8.250 nan 0.000 0.484 274 E N 0.000 120.195 120.200 -0.008 0.000 2.725 274 E HA 0.000 4.372 4.350 0.037 0.000 0.291 274 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 274 E CB 0.000 29.698 29.700 -0.002 0.000 0.812 274 E HN 0.000 nan 8.360 nan 0.000 0.440