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 3d6e_1_A DATA FIRST_RESID 1 DATA SEQUENCE QTGGSFYEPF NNYNTGLWQK WAFDHVSMTS LGEMRLSLTS PSYNKFDGGG DATA SEQUENCE NQSVQTYGYG LYEVNMKPAK NVGIVSAFYT STGPTDGTPW DEIDIEFLGK DATA SEQUENCE DTTKVQFNYY TNGVGNHEKI VNLGFDAANS YHTYAFDWQP NSIKWYVDGQ DATA SEQUENCE LKHTATTQIP QTPGKIYMSL WAXXXXXXXX XXXXXXXXLY AHYNWVRYTK DATA SEQUENCE R 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 0.000 175.946 176.000 -0.090 0.000 1.003 1 Q CA 0.000 55.768 55.803 -0.059 0.000 1.022 1 Q CB 0.000 28.709 28.738 -0.049 0.000 1.108 2 T N -2.548 111.901 114.554 -0.176 0.000 3.040 2 T HA 0.386 5.288 4.350 0.920 0.000 0.250 2 T C 0.664 175.225 174.700 -0.231 0.000 1.058 2 T CA 0.524 62.519 62.100 -0.175 0.000 0.988 2 T CB 0.336 69.100 68.868 -0.173 0.000 0.993 2 T HN 0.714 nan 8.240 nan 0.000 0.519 3 G N -0.151 108.420 108.800 -0.382 0.000 2.513 3 G HA2 0.635 5.146 3.960 0.920 0.000 0.317 3 G HA3 0.635 5.146 3.960 0.920 0.000 0.317 3 G C -0.025 174.939 174.900 0.106 0.000 1.277 3 G CA -0.487 44.403 45.100 -0.349 0.000 0.955 3 G HN 0.417 nan 8.290 nan 0.000 0.484 4 G N 0.212 109.176 108.800 0.272 0.000 2.568 4 G HA2 0.497 5.009 3.960 0.920 0.000 0.293 4 G HA3 0.497 5.009 3.960 0.920 0.000 0.293 4 G C 0.317 175.562 174.900 0.575 0.000 1.347 4 G CA -0.343 44.980 45.100 0.371 0.000 1.039 4 G HN 0.740 nan 8.290 nan 0.000 0.523 5 S N -0.589 115.287 115.700 0.294 0.000 2.568 5 S HA 0.460 5.481 4.470 0.920 0.000 0.282 5 S C -0.534 174.237 174.600 0.285 0.000 1.338 5 S CA 0.329 58.603 58.200 0.124 0.000 1.045 5 S CB 0.026 63.159 63.200 -0.112 0.000 0.873 5 S HN 0.700 nan 8.310 nan 0.000 0.516 6 F N 0.028 120.035 119.950 0.096 0.000 2.693 6 F HA 0.671 5.741 4.527 0.905 0.000 0.309 6 F C -1.653 174.226 175.800 0.130 0.000 1.129 6 F CA -1.544 56.507 58.000 0.085 0.000 0.948 6 F CB 1.027 40.060 39.000 0.054 0.000 1.315 6 F HN 0.453 nan 8.300 nan 0.000 0.447 7 Y N 1.825 122.206 120.300 0.135 0.000 2.376 7 Y HA 0.665 5.767 4.550 0.920 0.000 0.340 7 Y C -1.280 174.744 175.900 0.207 0.000 0.965 7 Y CA -1.065 57.064 58.100 0.047 0.000 1.078 7 Y CB 1.815 40.231 38.460 -0.072 0.000 1.193 7 Y HN 0.803 nan 8.280 nan 0.000 0.452 8 E N 8.716 128.649 120.200 -0.446 0.000 2.207 8 E HA 0.438 5.340 4.350 0.920 0.000 0.250 8 E C -2.519 173.565 176.600 -0.860 0.000 0.890 8 E CA -2.877 53.231 56.400 -0.488 0.000 0.749 8 E CB 1.429 31.027 29.700 -0.170 0.000 1.193 8 E HN 0.406 nan 8.360 nan 0.000 0.423 9 P HA 0.066 nan 4.420 nan 0.000 0.236 9 P C -0.413 176.888 177.300 0.002 0.000 1.177 9 P CA -0.049 62.845 63.100 -0.343 0.000 0.773 9 P CB -0.102 31.515 31.700 -0.138 0.000 0.878 10 F N -0.565 119.391 119.950 0.011 0.000 3.074 10 F HA -0.219 4.850 4.527 0.904 0.000 0.287 10 F C 1.023 176.860 175.800 0.061 0.000 0.932 10 F CA 0.355 58.382 58.000 0.045 0.000 0.995 10 F CB -3.200 35.827 39.000 0.045 0.000 0.966 10 F HN 0.070 nan 8.300 nan 0.000 0.721 11 N N -0.390 118.421 118.700 0.184 0.000 2.251 11 N HA -0.000 5.291 4.740 0.920 0.000 0.181 11 N C 0.253 175.857 175.510 0.156 0.000 1.019 11 N CA 1.053 54.190 53.050 0.145 0.000 0.862 11 N CB 0.043 38.588 38.487 0.097 0.000 0.992 11 N HN 0.354 nan 8.380 nan 0.000 0.429 12 N N -0.972 117.829 118.700 0.167 0.000 2.312 12 N HA 0.192 5.484 4.740 0.920 0.000 0.296 12 N C -1.679 173.989 175.510 0.264 0.000 1.193 12 N CA -0.668 52.496 53.050 0.190 0.000 0.773 12 N CB 1.287 39.858 38.487 0.139 0.000 1.435 12 N HN 0.062 nan 8.380 nan 0.000 0.484 13 Y N 1.311 121.718 120.300 0.179 0.000 2.556 13 Y HA 0.262 5.359 4.550 0.911 0.000 0.352 13 Y C -0.130 175.904 175.900 0.223 0.000 1.006 13 Y CA -0.449 57.785 58.100 0.223 0.000 1.277 13 Y CB -0.048 38.516 38.460 0.173 0.000 1.136 13 Y HN 0.453 nan 8.280 nan 0.000 0.523 14 N N 3.583 122.235 118.700 -0.080 0.000 2.399 14 N HA -0.027 5.265 4.740 0.920 0.000 0.259 14 N C 0.940 176.356 175.510 -0.156 0.000 1.160 14 N CA 0.531 53.548 53.050 -0.056 0.000 0.946 14 N CB 0.966 39.424 38.487 -0.048 0.000 1.156 14 N HN 0.795 nan 8.380 nan 0.000 0.489 15 T N -0.310 114.251 114.554 0.012 0.000 3.055 15 T HA 0.027 4.928 4.350 0.920 0.000 0.265 15 T C 1.721 176.419 174.700 -0.002 0.000 1.111 15 T CA 0.742 62.899 62.100 0.094 0.000 1.118 15 T CB -0.166 68.818 68.868 0.193 0.000 0.909 15 T HN 0.377 nan 8.240 nan 0.000 0.501 16 G N 0.783 109.544 108.800 -0.066 0.000 2.511 16 G HA2 0.110 4.622 3.960 0.920 0.000 0.217 16 G HA3 0.110 4.622 3.960 0.920 0.000 0.217 16 G C 1.270 176.029 174.900 -0.235 0.000 1.133 16 G CA 0.399 45.431 45.100 -0.114 0.000 0.792 16 G HN 0.472 nan 8.290 nan 0.000 0.539 17 L N -1.959 119.039 121.223 -0.375 0.000 2.537 17 L HA 0.515 5.406 4.340 0.920 0.000 0.224 17 L C -0.085 176.174 176.870 -1.018 0.000 1.065 17 L CA -0.055 54.316 54.840 -0.781 0.000 0.860 17 L CB 0.261 41.716 42.059 -1.006 0.000 1.086 17 L HN 0.249 nan 8.230 nan 0.000 0.482 18 W N -0.479 120.699 121.300 -0.205 0.000 3.031 18 W HA 0.618 5.834 4.660 0.926 0.000 0.337 18 W C -0.902 175.636 176.519 0.032 0.000 1.187 18 W CA -0.631 56.636 57.345 -0.131 0.000 1.166 18 W CB 1.004 30.315 29.460 -0.248 0.000 1.437 18 W HN -0.129 nan 8.180 nan 0.000 0.551 19 Q N 0.710 120.766 119.800 0.427 0.000 2.359 19 Q HA 0.608 5.500 4.340 0.920 0.000 0.274 19 Q C -1.337 174.910 176.000 0.411 0.000 1.074 19 Q CA -1.296 54.746 55.803 0.398 0.000 0.810 19 Q CB 2.622 31.514 28.738 0.255 0.000 1.342 19 Q HN 0.415 nan 8.270 nan 0.000 0.427 20 K N 1.257 121.870 120.400 0.356 0.000 2.143 20 K HA 0.221 5.092 4.320 0.920 0.000 0.272 20 K C -0.033 176.782 176.600 0.358 0.000 1.001 20 K CA -0.646 55.789 56.287 0.246 0.000 0.915 20 K CB 0.983 33.546 32.500 0.104 0.000 1.047 20 K HN 0.583 nan 8.250 nan 0.000 0.458 21 W N 1.121 122.531 121.300 0.183 0.000 2.353 21 W HA -0.043 5.174 4.660 0.928 0.000 0.319 21 W C 0.746 177.268 176.519 0.005 0.000 1.207 21 W CA 0.236 57.681 57.345 0.166 0.000 1.291 21 W CB -0.552 29.103 29.460 0.325 0.000 1.159 21 W HN 0.563 nan 8.180 nan 0.000 0.478 22 A N -0.893 121.903 122.820 -0.039 0.000 2.393 22 A HA 0.491 5.363 4.320 0.920 0.000 0.306 22 A C -1.525 175.916 177.584 -0.239 0.000 1.050 22 A CA -0.752 51.113 52.037 -0.288 0.000 0.724 22 A CB 0.671 19.304 19.000 -0.611 0.000 1.248 22 A HN 0.016 nan 8.150 nan 0.000 0.424 23 F N 2.473 122.316 119.950 -0.178 0.000 2.494 23 F HA 0.425 5.504 4.527 0.921 0.000 0.351 23 F C 0.661 176.388 175.800 -0.122 0.000 1.205 23 F CA 1.224 59.142 58.000 -0.137 0.000 1.125 23 F CB 0.161 39.107 39.000 -0.090 0.000 1.268 23 F HN 0.847 nan 8.300 nan 0.000 0.593 24 D N 0.733 120.868 120.400 -0.442 0.000 4.379 24 D HA -0.157 5.035 4.640 0.920 0.000 0.170 24 D C 0.902 177.161 176.300 -0.068 0.000 0.400 24 D CA 0.199 54.054 54.000 -0.241 0.000 0.611 24 D CB -0.989 39.742 40.800 -0.115 0.000 1.629 24 D HN 0.640 nan 8.370 nan 0.000 0.064 25 H N -0.430 118.548 119.070 -0.153 0.000 2.384 25 H HA 0.415 5.527 4.556 0.925 0.000 0.300 25 H C 0.172 175.426 175.328 -0.124 0.000 1.057 25 H CA 1.138 57.120 56.048 -0.109 0.000 1.370 25 H CB 1.292 30.994 29.762 -0.101 0.000 1.417 25 H HN -0.074 nan 8.280 nan 0.000 0.527 26 V N 1.472 121.348 119.914 -0.063 0.000 5.302 26 V HA -0.121 4.551 4.120 0.920 0.000 0.281 26 V C -1.308 174.615 176.094 -0.284 0.000 0.960 26 V CA 0.221 62.417 62.300 -0.172 0.000 1.579 26 V CB -0.698 31.039 31.823 -0.144 0.000 1.057 26 V HN 0.519 nan 8.190 nan 0.000 0.444 27 S N 5.144 120.704 115.700 -0.233 0.000 2.541 27 S HA 0.933 5.955 4.470 0.920 0.000 0.271 27 S C -0.848 173.662 174.600 -0.151 0.000 1.133 27 S CA -1.050 57.016 58.200 -0.223 0.000 0.876 27 S CB 2.517 65.597 63.200 -0.199 0.000 1.105 27 S HN 0.407 nan 8.310 nan 0.000 0.470 28 M N 3.024 122.571 119.600 -0.088 0.000 2.277 28 M HA 0.432 5.464 4.480 0.920 0.000 0.350 28 M C 0.656 176.949 176.300 -0.012 0.000 1.180 28 M CA -0.258 55.032 55.300 -0.017 0.000 1.103 28 M CB 1.207 33.848 32.600 0.068 0.000 1.577 28 M HN 1.050 nan 8.290 nan 0.000 0.459 29 T N -1.462 113.101 114.554 0.014 0.000 2.897 29 T HA 0.381 5.282 4.350 0.920 0.000 0.278 29 T C 1.117 175.841 174.700 0.041 0.000 0.981 29 T CA -0.276 61.835 62.100 0.019 0.000 0.973 29 T CB 0.829 69.721 68.868 0.040 0.000 1.092 29 T HN 0.685 nan 8.240 nan 0.000 0.543 30 S N 0.073 115.792 115.700 0.032 0.000 2.522 30 S HA 0.095 5.117 4.470 0.920 0.000 0.227 30 S C 1.336 175.964 174.600 0.047 0.000 0.986 30 S CA -0.028 58.195 58.200 0.038 0.000 0.929 30 S CB -0.683 62.533 63.200 0.026 0.000 0.769 30 S HN 0.640 nan 8.310 nan 0.000 0.529 31 L N 1.588 122.842 121.223 0.052 0.000 2.848 31 L HA 0.416 5.308 4.340 0.920 0.000 0.240 31 L C 1.275 178.193 176.870 0.080 0.000 1.232 31 L CA 0.004 54.879 54.840 0.059 0.000 1.031 31 L CB -0.577 41.514 42.059 0.053 0.000 1.338 31 L HN 0.485 nan 8.230 nan 0.000 0.509 32 G N 0.799 109.656 108.800 0.096 0.000 2.272 32 G HA2 -0.247 4.265 3.960 0.920 0.000 0.280 32 G HA3 -0.247 4.265 3.960 0.920 0.000 0.280 32 G C -0.155 174.845 174.900 0.167 0.000 1.067 32 G CA 0.032 45.211 45.100 0.131 0.000 0.902 32 G HN 0.544 nan 8.290 nan 0.000 0.500 33 E N -0.817 119.471 120.200 0.147 0.000 2.266 33 E HA 0.603 5.504 4.350 0.920 0.000 0.268 33 E C 0.155 176.773 176.600 0.030 0.000 0.879 33 E CA -0.962 55.525 56.400 0.144 0.000 0.762 33 E CB 1.751 31.577 29.700 0.211 0.000 1.199 33 E HN 0.290 nan 8.360 nan 0.000 0.422 34 M N 2.715 122.193 119.600 -0.202 0.000 2.188 34 M HA 0.314 5.346 4.480 0.920 0.000 0.357 34 M C -0.700 175.499 176.300 -0.168 0.000 1.204 34 M CA -0.309 54.744 55.300 -0.411 0.000 1.095 34 M CB 0.734 32.600 32.600 -1.223 0.000 1.604 34 M HN 0.426 nan 8.290 nan 0.000 0.464 35 R N 4.941 125.338 120.500 -0.172 0.000 2.494 35 R HA 0.623 5.515 4.340 0.920 0.000 0.305 35 R C -1.725 174.489 176.300 -0.144 0.000 0.959 35 R CA -0.569 55.402 56.100 -0.216 0.000 0.864 35 R CB 1.301 31.414 30.300 -0.312 0.000 1.159 35 R HN 0.800 nan 8.270 nan 0.000 0.446 36 L N 2.696 123.881 121.223 -0.062 0.000 2.334 36 L HA 0.526 5.418 4.340 0.920 0.000 0.275 36 L C -0.351 176.557 176.870 0.063 0.000 1.036 36 L CA -0.620 54.211 54.840 -0.014 0.000 0.807 36 L CB 2.026 44.103 42.059 0.032 0.000 1.231 36 L HN 0.772 nan 8.230 nan 0.000 0.438 37 S N 2.588 118.316 115.700 0.046 0.000 2.547 37 S HA 0.646 5.668 4.470 0.920 0.000 0.281 37 S C -1.146 173.429 174.600 -0.042 0.000 1.118 37 S CA -0.771 57.447 58.200 0.031 0.000 0.947 37 S CB 2.187 65.475 63.200 0.146 0.000 1.053 37 S HN 0.402 nan 8.310 nan 0.000 0.482 38 L N 2.166 123.332 121.223 -0.095 0.000 2.318 38 L HA 0.834 5.726 4.340 0.920 0.000 0.277 38 L C -0.230 176.605 176.870 -0.058 0.000 1.008 38 L CA 0.480 55.285 54.840 -0.059 0.000 0.846 38 L CB 0.862 42.892 42.059 -0.049 0.000 1.220 38 L HN 1.207 nan 8.230 nan 0.000 0.423 39 T N 2.168 116.716 114.554 -0.009 0.000 3.509 39 T HA 0.687 5.589 4.350 0.920 0.000 0.330 39 T C -0.328 174.394 174.700 0.036 0.000 0.851 39 T CA 0.218 62.316 62.100 -0.003 0.000 1.057 39 T CB 0.435 69.291 68.868 -0.020 0.000 1.023 39 T HN 0.879 nan 8.240 nan 0.000 0.470 40 S N 1.258 116.981 115.700 0.039 0.000 2.325 40 S HA 0.938 5.960 4.470 0.920 0.000 0.228 40 S C -1.888 172.734 174.600 0.037 0.000 0.942 40 S CA -0.130 58.084 58.200 0.024 0.000 1.070 40 S CB 0.072 63.273 63.200 0.002 0.000 1.232 40 S HN 1.621 nan 8.310 nan 0.000 0.405 41 P HA 0.920 nan 4.420 nan 0.000 0.386 41 P C -1.043 176.309 177.300 0.087 0.000 1.349 41 P CA 0.141 63.277 63.100 0.061 0.000 1.461 41 P CB 1.857 33.593 31.700 0.060 0.000 2.965 42 S N -1.407 114.343 115.700 0.083 0.000 2.648 42 S HA 0.954 5.976 4.470 0.920 0.000 0.305 42 S C -0.013 174.635 174.600 0.080 0.000 1.094 42 S CA -0.146 58.124 58.200 0.115 0.000 0.983 42 S CB 1.152 64.421 63.200 0.116 0.000 1.101 42 S HN 1.437 nan 8.310 nan 0.000 0.514 43 Y N -1.392 118.953 120.300 0.074 0.000 2.350 43 Y HA 0.761 5.863 4.550 0.920 0.000 0.338 43 Y C 0.316 176.231 175.900 0.025 0.000 0.961 43 Y CA -1.312 56.867 58.100 0.131 0.000 1.100 43 Y CB -0.251 38.291 38.460 0.135 0.000 1.179 43 Y HN 1.307 nan 8.280 nan 0.000 0.454 44 N N 1.303 120.030 118.700 0.045 0.000 2.444 44 N HA 0.620 5.912 4.740 0.920 0.000 0.255 44 N C 0.173 175.392 175.510 -0.486 0.000 1.255 44 N CA 0.147 53.114 53.050 -0.138 0.000 0.933 44 N CB 0.523 39.028 38.487 0.031 0.000 1.143 44 N HN 1.540 nan 8.380 nan 0.000 0.453 45 K N -1.304 118.843 120.400 -0.422 0.000 2.095 45 K HA 0.761 5.632 4.320 0.920 0.000 0.252 45 K C 0.236 176.671 176.600 -0.274 0.000 0.977 45 K CA 0.092 56.193 56.287 -0.311 0.000 0.900 45 K CB 0.151 32.366 32.500 -0.475 0.000 1.060 45 K HN 1.690 nan 8.250 nan 0.000 0.449 46 F N 0.596 120.404 119.950 -0.236 0.000 2.942 46 F HA 0.485 5.564 4.527 0.920 0.000 0.324 46 F C 1.108 176.953 175.800 0.076 0.000 1.265 46 F CA 0.337 58.205 58.000 -0.221 0.000 1.255 46 F CB -0.841 37.881 39.000 -0.463 0.000 1.048 46 F HN 0.855 nan 8.300 nan 0.000 0.512 47 D N 0.167 120.613 120.400 0.077 0.000 2.328 47 D HA 0.443 5.635 4.640 0.920 0.000 0.221 47 D C 1.051 177.450 176.300 0.166 0.000 1.072 47 D CA 0.675 54.748 54.000 0.121 0.000 0.850 47 D CB 0.235 41.078 40.800 0.072 0.000 0.922 47 D HN 0.833 nan 8.370 nan 0.000 0.516 48 G N -1.334 107.595 108.800 0.215 0.000 2.735 48 G HA2 0.562 5.074 3.960 0.920 0.000 0.301 48 G HA3 0.562 5.074 3.960 0.920 0.000 0.301 48 G C 0.477 175.294 174.900 -0.137 0.000 1.279 48 G CA -0.023 45.170 45.100 0.155 0.000 1.019 48 G HN 0.522 nan 8.290 nan 0.000 0.497 49 G N -1.674 106.937 108.800 -0.315 0.000 2.442 49 G HA2 0.589 5.101 3.960 0.920 0.000 0.249 49 G HA3 0.589 5.101 3.960 0.920 0.000 0.249 49 G C 0.130 174.633 174.900 -0.662 0.000 1.263 49 G CA 0.490 45.152 45.100 -0.729 0.000 0.846 49 G HN 1.291 nan 8.290 nan 0.000 0.555 50 G N 0.494 108.739 108.800 -0.924 0.000 2.733 50 G HA2 0.457 4.969 3.960 0.920 0.000 0.297 50 G HA3 0.457 4.969 3.960 0.920 0.000 0.297 50 G C -1.459 172.668 174.900 -1.289 0.000 1.452 50 G CA -0.743 43.390 45.100 -1.612 0.000 0.940 50 G HN 0.757 nan 8.290 nan 0.000 0.547 51 N N -0.122 118.077 118.700 -0.834 0.000 2.265 51 N HA 0.661 5.953 4.740 0.920 0.000 0.300 51 N C -0.851 174.568 175.510 -0.152 0.000 1.148 51 N CA -0.428 52.396 53.050 -0.377 0.000 0.772 51 N CB 2.638 40.951 38.487 -0.291 0.000 1.434 51 N HN 0.784 nan 8.380 nan 0.000 0.481 52 Q N -0.224 119.640 119.800 0.108 0.000 2.462 52 Q HA 0.374 5.266 4.340 0.920 0.000 0.285 52 Q C -1.239 174.933 176.000 0.287 0.000 1.035 52 Q CA -0.955 54.873 55.803 0.041 0.000 0.799 52 Q CB 1.290 29.934 28.738 -0.156 0.000 1.452 52 Q HN 0.530 nan 8.270 nan 0.000 0.404 53 S N 0.239 116.039 115.700 0.166 0.000 2.592 53 S HA 0.247 5.269 4.470 0.920 0.000 0.271 53 S C 0.873 175.433 174.600 -0.066 0.000 1.326 53 S CA -0.419 57.772 58.200 -0.015 0.000 1.024 53 S CB 1.240 64.399 63.200 -0.069 0.000 0.921 53 S HN 0.519 nan 8.310 nan 0.000 0.527 54 V N 1.662 121.484 119.914 -0.152 0.000 2.407 54 V HA -0.039 4.633 4.120 0.920 0.000 0.245 54 V C 1.324 177.337 176.094 -0.135 0.000 1.041 54 V CA 1.367 63.602 62.300 -0.109 0.000 1.040 54 V CB -0.920 30.825 31.823 -0.130 0.000 0.671 54 V HN 0.827 nan 8.190 nan 0.000 0.455 55 Q N 0.282 119.956 119.800 -0.211 0.000 2.212 55 Q HA 0.420 5.312 4.340 0.920 0.000 0.238 55 Q C 0.167 175.935 176.000 -0.385 0.000 0.955 55 Q CA -0.221 55.385 55.803 -0.328 0.000 0.906 55 Q CB 1.220 29.664 28.738 -0.489 0.000 1.215 55 Q HN 0.560 nan 8.270 nan 0.000 0.478 56 T N -1.644 112.665 114.554 -0.408 0.000 2.928 56 T HA 0.582 5.484 4.350 0.920 0.000 0.284 56 T C -0.901 173.464 174.700 -0.558 0.000 1.008 56 T CA -0.493 61.448 62.100 -0.265 0.000 1.057 56 T CB 0.507 69.330 68.868 -0.074 0.000 1.018 56 T HN 0.391 nan 8.240 nan 0.000 0.493 57 Y N -0.794 119.535 120.300 0.050 0.000 2.545 57 Y HA 0.693 5.799 4.550 0.927 0.000 0.348 57 Y C 0.761 176.762 175.900 0.169 0.000 1.002 57 Y CA -0.919 57.173 58.100 -0.013 0.000 1.039 57 Y CB 2.396 40.729 38.460 -0.212 0.000 1.271 57 Y HN 1.089 nan 8.280 nan 0.000 0.467 58 G N -0.442 108.498 108.800 0.233 0.000 3.234 58 G HA2 0.338 4.849 3.960 0.920 0.000 0.159 58 G HA3 0.338 4.849 3.960 0.920 0.000 0.159 58 G C -1.477 173.331 174.900 -0.155 0.000 1.175 58 G CA -0.731 44.318 45.100 -0.086 0.000 0.900 58 G HN 0.429 nan 8.290 nan 0.000 0.621 59 Y N 0.438 120.501 120.300 -0.395 0.000 2.578 59 Y HA 0.417 5.521 4.550 0.922 0.000 0.339 59 Y C 1.139 177.128 175.900 0.148 0.000 1.231 59 Y CA 1.094 58.983 58.100 -0.353 0.000 1.461 59 Y CB 0.496 38.708 38.460 -0.413 0.000 1.323 59 Y HN 0.946 nan 8.280 nan 0.000 0.590 60 G N 0.690 109.725 108.800 0.392 0.000 2.369 60 G HA2 0.238 4.750 3.960 0.920 0.000 0.293 60 G HA3 0.238 4.750 3.960 0.920 0.000 0.293 60 G C -2.467 172.567 174.900 0.224 0.000 1.301 60 G CA -1.290 43.920 45.100 0.184 0.000 0.913 60 G HN 0.563 nan 8.290 nan 0.000 0.540 61 L N 0.688 121.873 121.223 -0.063 0.000 2.264 61 L HA 0.764 5.656 4.340 0.920 0.000 0.289 61 L C -1.019 175.791 176.870 -0.100 0.000 1.044 61 L CA -1.006 53.831 54.840 -0.005 0.000 0.807 61 L CB 0.236 42.246 42.059 -0.082 0.000 1.192 61 L HN 0.479 nan 8.230 nan 0.000 0.425 62 Y N 3.801 124.068 120.300 -0.055 0.000 2.331 62 Y HA 0.506 5.612 4.550 0.927 0.000 0.338 62 Y C 0.061 175.860 175.900 -0.169 0.000 0.976 62 Y CA -0.493 57.535 58.100 -0.119 0.000 1.137 62 Y CB 1.192 39.369 38.460 -0.472 0.000 1.172 62 Y HN 0.547 nan 8.280 nan 0.000 0.478 63 E N 2.408 122.642 120.200 0.058 0.000 2.222 63 E HA 0.584 5.485 4.350 0.920 0.000 0.267 63 E C -1.529 174.951 176.600 -0.201 0.000 0.884 63 E CA -1.023 55.376 56.400 -0.002 0.000 0.764 63 E CB 3.108 32.907 29.700 0.165 0.000 1.169 63 E HN 0.330 nan 8.360 nan 0.000 0.413 64 V N 3.780 123.453 119.914 -0.402 0.000 2.569 64 V HA 0.305 4.977 4.120 0.920 0.000 0.301 64 V C -1.286 174.543 176.094 -0.443 0.000 1.044 64 V CA -0.654 61.316 62.300 -0.549 0.000 0.874 64 V CB 1.746 32.968 31.823 -1.002 0.000 1.002 64 V HN 0.690 nan 8.190 nan 0.000 0.424 65 N N 8.337 126.558 118.700 -0.799 0.000 2.527 65 N HA 0.531 5.823 4.740 0.920 0.000 0.236 65 N C -0.671 174.719 175.510 -0.199 0.000 0.999 65 N CA -0.224 52.416 53.050 -0.684 0.000 0.935 65 N CB 0.991 38.562 38.487 -1.527 0.000 1.132 65 N HN 0.879 nan 8.380 nan 0.000 0.511 66 M N 0.766 120.449 119.600 0.138 0.000 2.716 66 M HA 0.591 5.622 4.480 0.920 0.000 0.278 66 M C -1.569 174.770 176.300 0.065 0.000 1.281 66 M CA -0.912 54.452 55.300 0.106 0.000 0.814 66 M CB 2.301 34.743 32.600 -0.263 0.000 1.719 66 M HN -0.089 nan 8.290 nan 0.000 0.457 67 K N 1.586 121.853 120.400 -0.221 0.000 2.578 67 K HA 0.574 5.446 4.320 0.920 0.000 0.250 67 K C -2.808 173.563 176.600 -0.381 0.000 0.955 67 K CA -1.549 54.530 56.287 -0.346 0.000 0.825 67 K CB 2.396 34.609 32.500 -0.477 0.000 1.151 67 K HN 0.401 nan 8.250 nan 0.000 0.432 68 P HA 0.092 nan 4.420 nan 0.000 0.274 68 P C -0.809 176.380 177.300 -0.185 0.000 1.246 68 P CA -0.511 62.359 63.100 -0.384 0.000 0.795 68 P CB 0.844 32.226 31.700 -0.530 0.000 1.006 69 A N 1.873 124.628 122.820 -0.109 0.000 2.425 69 A HA 0.179 5.050 4.320 0.920 0.000 0.249 69 A C 0.426 177.966 177.584 -0.074 0.000 1.084 69 A CA -0.188 51.809 52.037 -0.066 0.000 0.781 69 A CB -0.340 18.619 19.000 -0.067 0.000 1.019 69 A HN 0.522 nan 8.150 nan 0.000 0.490 70 K N 2.681 123.046 120.400 -0.058 0.000 2.357 70 K HA 0.269 5.141 4.320 0.920 0.000 0.251 70 K C -1.009 175.558 176.600 -0.055 0.000 1.069 70 K CA -0.286 55.968 56.287 -0.055 0.000 0.994 70 K CB 0.009 32.483 32.500 -0.044 0.000 1.411 70 K HN 0.769 nan 8.250 nan 0.000 0.450 71 N N 2.456 121.117 118.700 -0.066 0.000 2.516 71 N HA 0.032 5.324 4.740 0.920 0.000 0.268 71 N C -1.553 173.912 175.510 -0.075 0.000 1.096 71 N CA -0.484 52.526 53.050 -0.066 0.000 0.954 71 N CB 2.056 40.499 38.487 -0.072 0.000 1.676 71 N HN 0.209 nan 8.380 nan 0.000 0.490 72 V N 2.889 122.764 119.914 -0.066 0.000 2.694 72 V HA 0.367 5.038 4.120 0.920 0.000 0.306 72 V C 1.478 177.524 176.094 -0.080 0.000 1.054 72 V CA 2.413 64.671 62.300 -0.070 0.000 1.161 72 V CB 0.194 31.983 31.823 -0.055 0.000 0.916 72 V HN 1.029 nan 8.190 nan 0.000 0.490 73 G N 4.838 113.580 108.800 -0.096 0.000 2.399 73 G HA2 -0.235 4.277 3.960 0.920 0.000 0.216 73 G HA3 -0.235 4.277 3.960 0.920 0.000 0.216 73 G C 0.356 175.155 174.900 -0.168 0.000 1.096 73 G CA 0.171 45.207 45.100 -0.107 0.000 0.650 73 G HN 1.644 nan 8.290 nan 0.000 0.512 74 I N -0.054 120.410 120.570 -0.177 0.000 2.764 74 I HA 0.740 5.462 4.170 0.920 0.000 0.294 74 I C -0.156 175.751 176.117 -0.351 0.000 1.045 74 I CA -1.013 60.138 61.300 -0.249 0.000 1.340 74 I CB 1.680 39.577 38.000 -0.171 0.000 1.436 74 I HN 0.034 nan 8.210 nan 0.000 0.567 75 V N 4.172 123.742 119.914 -0.574 0.000 2.577 75 V HA 0.345 5.016 4.120 0.920 0.000 0.303 75 V C -0.128 175.751 176.094 -0.357 0.000 1.042 75 V CA -0.397 61.547 62.300 -0.594 0.000 0.872 75 V CB 1.702 32.854 31.823 -1.119 0.000 0.998 75 V HN 0.887 nan 8.190 nan 0.000 0.423 76 S N 3.349 119.026 115.700 -0.037 0.000 2.462 76 S HA 0.879 5.901 4.470 0.920 0.000 0.294 76 S C -0.008 174.824 174.600 0.387 0.000 1.144 76 S CA -0.388 57.917 58.200 0.176 0.000 1.088 76 S CB 1.682 64.952 63.200 0.117 0.000 1.009 76 S HN 1.107 nan 8.310 nan 0.000 0.484 77 A N 2.375 125.516 122.820 0.535 0.000 2.498 77 A HA 0.865 5.736 4.320 0.920 0.000 0.298 77 A C -1.568 176.510 177.584 0.823 0.000 1.075 77 A CA -0.646 51.782 52.037 0.651 0.000 0.714 77 A CB 1.179 20.588 19.000 0.682 0.000 1.299 77 A HN 0.740 nan 8.150 nan 0.000 0.407 78 F N 2.284 122.638 119.950 0.673 0.000 2.539 78 F HA 0.723 5.656 4.527 0.677 0.000 0.318 78 F C -1.343 174.889 175.800 0.719 0.000 1.135 78 F CA -0.543 57.835 58.000 0.630 0.000 0.915 78 F CB 1.530 40.896 39.000 0.610 0.000 1.176 78 F HN 0.757 nan 8.300 nan 0.000 0.440 79 Y N 1.563 121.785 120.300 -0.130 0.000 2.624 79 Y HA 0.654 5.631 4.550 0.712 0.000 0.334 79 Y C -1.190 174.710 175.900 0.000 0.000 1.155 79 Y CA -1.350 56.765 58.100 0.026 0.000 1.046 79 Y CB 0.573 39.119 38.460 0.144 0.000 1.316 79 Y HN 0.587 nan 8.280 nan 0.000 0.457 80 T N -0.476 114.156 114.554 0.130 0.000 2.907 80 T HA 0.758 5.660 4.350 0.920 0.000 0.284 80 T C -0.376 174.481 174.700 0.262 0.000 1.004 80 T CA -0.429 61.743 62.100 0.120 0.000 1.063 80 T CB 1.572 70.389 68.868 -0.086 0.000 0.992 80 T HN 1.058 nan 8.240 nan 0.000 0.483 81 S N 0.040 115.966 115.700 0.377 0.000 2.543 81 S HA 0.453 5.475 4.470 0.920 0.000 0.274 81 S C 0.850 175.674 174.600 0.374 0.000 1.149 81 S CA -0.137 58.280 58.200 0.362 0.000 0.866 81 S CB 1.300 64.690 63.200 0.317 0.000 1.111 81 S HN 1.072 nan 8.310 nan 0.000 0.457 82 T N 0.734 115.473 114.554 0.307 0.000 3.113 82 T HA 0.510 5.411 4.350 0.920 0.000 0.256 82 T C 1.374 176.177 174.700 0.172 0.000 1.131 82 T CA 1.215 63.460 62.100 0.241 0.000 1.074 82 T CB -0.148 68.853 68.868 0.221 0.000 0.944 82 T HN 1.681 nan 8.240 nan 0.000 0.516 83 G N 2.017 110.888 108.800 0.119 0.000 1.819 83 G HA2 0.010 4.521 3.960 0.920 0.000 0.217 83 G HA3 0.010 4.521 3.960 0.920 0.000 0.217 83 G C -2.553 172.104 174.900 -0.404 0.000 1.982 83 G CA -0.296 44.759 45.100 -0.074 0.000 1.468 83 G HN 0.607 nan 8.290 nan 0.000 0.474 84 P HA 0.464 nan 4.420 nan 0.000 0.278 84 P C -0.069 177.092 177.300 -0.232 0.000 1.266 84 P CA 1.772 64.714 63.100 -0.263 0.000 0.807 84 P CB 1.238 32.779 31.700 -0.265 0.000 1.094 85 T N -1.125 113.349 114.554 -0.135 0.000 3.214 85 T HA -0.144 4.758 4.350 0.920 0.000 0.436 85 T C -0.666 174.006 174.700 -0.046 0.000 0.771 85 T CA -0.053 62.007 62.100 -0.066 0.000 2.303 85 T CB -2.313 66.545 68.868 -0.017 0.000 1.708 85 T HN 0.651 nan 8.240 nan 0.000 0.700 86 D N 2.070 122.442 120.400 -0.046 0.000 2.345 86 D HA 0.564 5.756 4.640 0.920 0.000 0.247 86 D C 1.576 177.873 176.300 -0.005 0.000 1.108 86 D CA 1.515 55.498 54.000 -0.029 0.000 0.894 86 D CB 0.468 41.246 40.800 -0.036 0.000 1.203 86 D HN 1.536 nan 8.370 nan 0.000 0.430 87 G N 1.896 110.701 108.800 0.008 0.000 2.143 87 G HA2 -0.200 4.312 3.960 0.920 0.000 0.249 87 G HA3 -0.200 4.312 3.960 0.920 0.000 0.249 87 G C 0.194 175.114 174.900 0.034 0.000 0.981 87 G CA 0.434 45.546 45.100 0.019 0.000 0.665 87 G HN 0.672 nan 8.290 nan 0.000 0.528 88 T N 1.076 115.656 114.554 0.043 0.000 2.952 88 T HA 0.583 5.485 4.350 0.920 0.000 0.305 88 T C -2.872 171.886 174.700 0.098 0.000 1.064 88 T CA -0.841 61.299 62.100 0.068 0.000 1.008 88 T CB 3.003 71.911 68.868 0.067 0.000 1.078 88 T HN 0.066 nan 8.240 nan 0.000 0.459 89 P HA 0.175 nan 4.420 nan 0.000 0.271 89 P C -0.978 176.466 177.300 0.241 0.000 1.216 89 P CA -0.589 62.609 63.100 0.163 0.000 0.776 89 P CB 0.459 32.247 31.700 0.147 0.000 0.881 90 W N 4.277 125.599 121.300 0.036 0.000 2.430 90 W HA 0.191 5.391 4.660 0.900 0.000 0.380 90 W C -1.168 175.391 176.519 0.066 0.000 1.045 90 W CA -0.402 56.951 57.345 0.012 0.000 1.547 90 W CB -0.854 28.576 29.460 -0.050 0.000 1.554 90 W HN 0.268 nan 8.180 nan 0.000 0.378 91 D N 3.939 124.466 120.400 0.210 0.000 2.308 91 D HA 0.297 5.488 4.640 0.920 0.000 0.242 91 D C -0.736 175.573 176.300 0.016 0.000 1.059 91 D CA -0.129 53.903 54.000 0.053 0.000 0.830 91 D CB 1.579 42.446 40.800 0.111 0.000 1.161 91 D HN 0.463 nan 8.370 nan 0.000 0.494 92 E N 1.949 122.093 120.200 -0.092 0.000 2.375 92 E HA 0.520 5.422 4.350 0.920 0.000 0.280 92 E C -1.606 174.939 176.600 -0.092 0.000 0.972 92 E CA -0.647 55.733 56.400 -0.033 0.000 0.782 92 E CB 1.493 31.245 29.700 0.086 0.000 1.229 92 E HN 0.319 nan 8.360 nan 0.000 0.439 93 I N 2.930 123.384 120.570 -0.192 0.000 2.499 93 I HA 0.392 5.114 4.170 0.920 0.000 0.288 93 I C -1.062 174.980 176.117 -0.126 0.000 1.048 93 I CA -0.865 60.245 61.300 -0.317 0.000 1.062 93 I CB 1.907 39.298 38.000 -1.014 0.000 1.238 93 I HN 0.411 nan 8.210 nan 0.000 0.426 94 D N 7.222 127.702 120.400 0.134 0.000 2.481 94 D HA 0.578 5.769 4.640 0.920 0.000 0.244 94 D C -0.638 175.937 176.300 0.458 0.000 1.057 94 D CA -0.231 53.947 54.000 0.296 0.000 0.848 94 D CB 3.231 44.144 40.800 0.188 0.000 1.388 94 D HN 0.288 nan 8.370 nan 0.000 0.475 95 I N 1.797 122.698 120.570 0.552 0.000 2.411 95 I HA 0.207 4.928 4.170 0.920 0.000 0.284 95 I C -0.156 176.056 176.117 0.158 0.000 1.012 95 I CA -0.375 61.195 61.300 0.450 0.000 1.119 95 I CB 1.471 39.885 38.000 0.689 0.000 1.261 95 I HN 0.068 nan 8.210 nan 0.000 0.448 96 E N 5.604 125.689 120.200 -0.191 0.000 2.288 96 E HA 0.581 5.482 4.350 0.920 0.000 0.268 96 E C -1.558 174.694 176.600 -0.581 0.000 0.885 96 E CA -0.736 55.549 56.400 -0.191 0.000 0.767 96 E CB 2.742 32.419 29.700 -0.038 0.000 1.220 96 E HN 0.270 nan 8.360 nan 0.000 0.427 97 F N 1.919 121.818 119.950 -0.085 0.000 2.460 97 F HA 0.344 5.376 4.527 0.842 0.000 0.341 97 F C -0.287 175.416 175.800 -0.162 0.000 1.130 97 F CA -0.845 57.067 58.000 -0.146 0.000 0.962 97 F CB 0.904 39.816 39.000 -0.148 0.000 1.171 97 F HN 0.140 nan 8.300 nan 0.000 0.436 98 L N 3.256 124.456 121.223 -0.039 0.000 2.313 98 L HA 0.295 5.187 4.340 0.920 0.000 0.282 98 L C 1.501 178.333 176.870 -0.064 0.000 1.092 98 L CA -0.154 54.627 54.840 -0.099 0.000 0.831 98 L CB 0.894 42.880 42.059 -0.121 0.000 1.159 98 L HN 0.968 nan 8.230 nan 0.000 0.442 99 G N 3.022 111.766 108.800 -0.094 0.000 2.448 99 G HA2 -0.237 4.274 3.960 0.920 0.000 0.219 99 G HA3 -0.237 4.274 3.960 0.920 0.000 0.219 99 G C 1.485 176.344 174.900 -0.068 0.000 1.127 99 G CA 0.676 45.729 45.100 -0.078 0.000 0.766 99 G HN 0.848 nan 8.290 nan 0.000 0.552 100 K N -0.656 119.698 120.400 -0.076 0.000 2.209 100 K HA -0.049 4.823 4.320 0.920 0.000 0.204 100 K C 0.020 176.587 176.600 -0.056 0.000 1.048 100 K CA 1.290 57.538 56.287 -0.065 0.000 0.940 100 K CB 0.238 32.697 32.500 -0.069 0.000 0.729 100 K HN 0.162 nan 8.250 nan 0.000 0.451 101 D N 0.775 121.141 120.400 -0.056 0.000 2.323 101 D HA 0.047 5.239 4.640 0.920 0.000 0.242 101 D C -0.483 175.796 176.300 -0.035 0.000 1.347 101 D CA -0.434 53.536 54.000 -0.050 0.000 0.988 101 D CB 1.514 42.276 40.800 -0.064 0.000 1.314 101 D HN 0.186 nan 8.370 nan 0.000 0.564 102 T N -0.807 113.736 114.554 -0.018 0.000 3.188 102 T HA 0.029 4.931 4.350 0.920 0.000 0.250 102 T C 1.412 176.117 174.700 0.009 0.000 1.077 102 T CA 0.468 62.577 62.100 0.015 0.000 0.967 102 T CB -0.232 68.628 68.868 -0.013 0.000 1.006 102 T HN 0.314 nan 8.240 nan 0.000 0.552 103 T N -1.520 113.010 114.554 -0.039 0.000 3.107 103 T HA 0.302 5.203 4.350 0.920 0.000 0.249 103 T C 0.438 175.045 174.700 -0.156 0.000 1.096 103 T CA -0.276 61.764 62.100 -0.099 0.000 1.012 103 T CB -0.091 68.726 68.868 -0.085 0.000 0.977 103 T HN 0.339 nan 8.240 nan 0.000 0.527 104 K N 0.290 120.622 120.400 -0.113 0.000 2.267 104 K HA 0.746 5.617 4.320 0.920 0.000 0.246 104 K C -1.626 174.869 176.600 -0.175 0.000 0.954 104 K CA -0.955 55.230 56.287 -0.169 0.000 0.824 104 K CB 2.959 35.355 32.500 -0.173 0.000 1.167 104 K HN 0.015 nan 8.250 nan 0.000 0.431 105 V N 1.472 121.175 119.914 -0.351 0.000 2.823 105 V HA 0.303 4.975 4.120 0.920 0.000 0.312 105 V C -1.460 174.148 176.094 -0.810 0.000 1.072 105 V CA -0.543 61.375 62.300 -0.637 0.000 0.937 105 V CB 1.995 33.409 31.823 -0.682 0.000 1.013 105 V HN 0.769 nan 8.190 nan 0.000 0.430 106 Q N 3.810 123.134 119.800 -0.794 0.000 2.322 106 Q HA 0.525 5.417 4.340 0.920 0.000 0.265 106 Q C -1.873 173.725 176.000 -0.670 0.000 0.985 106 Q CA -0.541 54.862 55.803 -0.666 0.000 0.849 106 Q CB 1.518 30.024 28.738 -0.386 0.000 1.274 106 Q HN 0.660 nan 8.270 nan 0.000 0.449 107 F N 2.233 121.901 119.950 -0.470 0.000 2.432 107 F HA 0.595 5.656 4.527 0.891 0.000 0.329 107 F C 0.505 176.009 175.800 -0.493 0.000 1.076 107 F CA -0.855 56.744 58.000 -0.668 0.000 1.018 107 F CB 1.395 39.567 39.000 -1.381 0.000 1.201 107 F HN 0.555 nan 8.300 nan 0.000 0.489 108 N N 0.247 118.881 118.700 -0.111 0.000 3.185 108 N HA 0.472 5.763 4.740 0.920 0.000 0.238 108 N C -2.025 173.589 175.510 0.174 0.000 1.451 108 N CA -0.755 52.258 53.050 -0.063 0.000 0.888 108 N CB 1.672 40.074 38.487 -0.142 0.000 1.413 108 N HN 0.515 nan 8.380 nan 0.000 0.511 109 Y N -1.443 118.789 120.300 -0.113 0.000 2.624 109 Y HA 0.672 5.768 4.550 0.910 0.000 0.334 109 Y C -1.936 173.757 175.900 -0.345 0.000 1.155 109 Y CA -1.026 56.986 58.100 -0.148 0.000 1.046 109 Y CB 0.692 39.092 38.460 -0.099 0.000 1.316 109 Y HN 0.405 nan 8.280 nan 0.000 0.457 110 Y N 0.314 120.506 120.300 -0.179 0.000 2.446 110 Y HA 0.753 5.847 4.550 0.906 0.000 0.345 110 Y C -0.445 175.338 175.900 -0.195 0.000 0.984 110 Y CA -0.899 56.960 58.100 -0.402 0.000 1.058 110 Y CB 2.849 40.662 38.460 -1.078 0.000 1.220 110 Y HN 0.738 nan 8.280 nan 0.000 0.455 111 T N 3.704 118.278 114.554 0.033 0.000 3.011 111 T HA 0.208 5.109 4.350 0.920 0.000 0.303 111 T C -0.651 174.103 174.700 0.091 0.000 0.997 111 T CA -1.113 61.043 62.100 0.094 0.000 1.007 111 T CB 0.530 69.496 68.868 0.163 0.000 1.017 111 T HN 0.703 nan 8.240 nan 0.000 0.443 112 N N 1.955 120.723 118.700 0.113 0.000 2.710 112 N HA -0.236 5.056 4.740 0.920 0.000 0.249 112 N C 1.127 176.726 175.510 0.148 0.000 1.059 112 N CA 1.687 54.816 53.050 0.133 0.000 0.720 112 N CB -1.341 37.214 38.487 0.113 0.000 0.983 112 N HN 1.390 nan 8.380 nan 0.000 0.544 113 G N -2.858 106.041 108.800 0.165 0.000 2.159 113 G HA2 -0.306 4.206 3.960 0.920 0.000 0.256 113 G HA3 -0.306 4.206 3.960 0.920 0.000 0.256 113 G C -0.074 174.911 174.900 0.142 0.000 0.977 113 G CA 0.305 45.559 45.100 0.258 0.000 0.652 113 G HN 0.534 nan 8.290 nan 0.000 0.531 114 V N 1.024 120.966 119.914 0.048 0.000 2.328 114 V HA 0.730 5.401 4.120 0.920 0.000 0.278 114 V C 1.138 177.109 176.094 -0.206 0.000 1.021 114 V CA 0.247 62.528 62.300 -0.032 0.000 0.838 114 V CB 0.813 32.628 31.823 -0.013 0.000 0.999 114 V HN 0.563 nan 8.190 nan 0.000 0.447 115 G N 2.762 111.293 108.800 -0.448 0.000 3.374 115 G HA2 0.273 4.785 3.960 0.920 0.000 0.200 115 G HA3 0.273 4.785 3.960 0.920 0.000 0.200 115 G C 0.287 174.556 174.900 -1.052 0.000 1.801 115 G CA -0.158 44.297 45.100 -1.075 0.000 0.842 115 G HN 0.652 nan 8.290 nan 0.000 0.688 116 N N 0.031 118.249 118.700 -0.803 0.000 2.740 116 N HA -0.151 5.141 4.740 0.920 0.000 0.248 116 N C -0.289 174.780 175.510 -0.734 0.000 1.062 116 N CA 1.010 53.695 53.050 -0.608 0.000 0.704 116 N CB -1.802 36.419 38.487 -0.442 0.000 0.968 116 N HN 0.740 nan 8.380 nan 0.000 0.547 117 H N -0.998 117.769 119.070 -0.505 0.000 2.467 117 H HA 0.237 5.343 4.556 0.916 0.000 0.275 117 H C -0.248 174.891 175.328 -0.314 0.000 1.131 117 H CA -0.535 55.249 56.048 -0.439 0.000 0.989 117 H CB 0.376 29.648 29.762 -0.816 0.000 1.696 117 H HN 0.158 nan 8.280 nan 0.000 0.574 118 E N 1.789 121.853 120.200 -0.226 0.000 2.415 118 E HA 0.073 4.974 4.350 0.920 0.000 0.260 118 E C 0.004 176.460 176.600 -0.239 0.000 1.016 118 E CA 0.112 56.379 56.400 -0.223 0.000 0.924 118 E CB 0.493 30.072 29.700 -0.202 0.000 0.961 118 E HN 0.097 nan 8.360 nan 0.000 0.459 119 K N 3.705 123.911 120.400 -0.323 0.000 2.483 119 K HA 0.361 5.233 4.320 0.920 0.000 0.256 119 K C -1.316 175.009 176.600 -0.459 0.000 0.961 119 K CA -0.282 55.752 56.287 -0.422 0.000 0.873 119 K CB 0.564 32.612 32.500 -0.754 0.000 1.107 119 K HN 0.437 nan 8.250 nan 0.000 0.432 120 I N 4.478 124.826 120.570 -0.370 0.000 2.342 120 I HA 0.319 5.041 4.170 0.920 0.000 0.291 120 I C -0.511 175.399 176.117 -0.345 0.000 1.010 120 I CA -1.146 59.926 61.300 -0.380 0.000 1.308 120 I CB 1.530 39.367 38.000 -0.271 0.000 1.400 120 I HN 0.179 nan 8.210 nan 0.000 0.488 121 V N 6.314 125.980 119.914 -0.413 0.000 2.487 121 V HA 0.275 4.947 4.120 0.920 0.000 0.298 121 V C 0.004 175.954 176.094 -0.241 0.000 1.028 121 V CA -0.933 61.200 62.300 -0.278 0.000 0.860 121 V CB 1.853 33.536 31.823 -0.233 0.000 0.991 121 V HN 0.644 nan 8.190 nan 0.000 0.427 122 N N 4.369 122.967 118.700 -0.171 0.000 2.475 122 N HA 0.225 5.517 4.740 0.920 0.000 0.267 122 N C 0.797 176.182 175.510 -0.209 0.000 1.169 122 N CA -0.076 52.870 53.050 -0.174 0.000 0.947 122 N CB 2.007 40.419 38.487 -0.125 0.000 1.061 122 N HN 0.555 nan 8.380 nan 0.000 0.466 123 L N 1.213 122.228 121.223 -0.347 0.000 2.209 123 L HA 0.081 4.973 4.340 0.920 0.000 0.207 123 L C 1.612 178.091 176.870 -0.653 0.000 1.094 123 L CA 0.560 55.014 54.840 -0.643 0.000 0.790 123 L CB -0.217 41.130 42.059 -1.187 0.000 0.932 123 L HN 0.799 nan 8.230 nan 0.000 0.447 124 G N 0.427 108.988 108.800 -0.398 0.000 2.141 124 G HA2 -0.298 4.214 3.960 0.920 0.000 0.242 124 G HA3 -0.298 4.214 3.960 0.920 0.000 0.242 124 G C 0.059 174.950 174.900 -0.013 0.000 0.982 124 G CA 0.282 45.296 45.100 -0.143 0.000 0.662 124 G HN 0.355 nan 8.290 nan 0.000 0.527 125 F N -2.042 117.897 119.950 -0.018 0.000 2.719 125 F HA 0.681 5.754 4.527 0.910 0.000 0.309 125 F C -1.006 174.772 175.800 -0.037 0.000 1.138 125 F CA -2.270 55.718 58.000 -0.020 0.000 0.943 125 F CB 0.715 39.700 39.000 -0.026 0.000 1.304 125 F HN -0.055 nan 8.300 nan 0.000 0.445 126 D N 1.585 122.152 120.400 0.278 0.000 2.336 126 D HA 0.406 5.598 4.640 0.920 0.000 0.249 126 D C 1.015 177.485 176.300 0.284 0.000 1.213 126 D CA 0.498 54.605 54.000 0.178 0.000 0.870 126 D CB 1.918 42.777 40.800 0.098 0.000 1.076 126 D HN 0.845 nan 8.370 nan 0.000 0.483 127 A N 3.879 126.843 122.820 0.239 0.000 2.019 127 A HA -0.070 4.802 4.320 0.920 0.000 0.219 127 A C 2.004 179.615 177.584 0.046 0.000 1.164 127 A CA 1.620 53.800 52.037 0.240 0.000 0.644 127 A CB -0.185 18.873 19.000 0.097 0.000 0.805 127 A HN 0.622 nan 8.150 nan 0.000 0.449 128 A N -0.028 122.777 122.820 -0.024 0.000 2.066 128 A HA -0.092 4.780 4.320 0.920 0.000 0.218 128 A C 1.796 179.326 177.584 -0.090 0.000 1.157 128 A CA 1.454 53.436 52.037 -0.091 0.000 0.670 128 A CB -0.403 18.554 19.000 -0.073 0.000 0.804 128 A HN 0.521 nan 8.150 nan 0.000 0.453 129 N N 0.068 118.755 118.700 -0.022 0.000 2.300 129 N HA -0.009 5.283 4.740 0.920 0.000 0.179 129 N C 0.717 176.170 175.510 -0.094 0.000 1.016 129 N CA 1.171 54.198 53.050 -0.039 0.000 0.876 129 N CB -0.028 38.470 38.487 0.019 0.000 0.979 129 N HN 0.600 nan 8.380 nan 0.000 0.432 130 S N -1.495 114.156 115.700 -0.081 0.000 2.651 130 S HA 0.455 5.477 4.470 0.920 0.000 0.279 130 S C -1.182 173.271 174.600 -0.245 0.000 1.148 130 S CA -0.894 57.189 58.200 -0.196 0.000 0.837 130 S CB 1.046 64.123 63.200 -0.206 0.000 1.138 130 S HN 0.002 nan 8.310 nan 0.000 0.478 131 Y N 1.738 121.909 120.300 -0.214 0.000 2.402 131 Y HA 0.402 5.496 4.550 0.906 0.000 0.333 131 Y C 1.055 176.700 175.900 -0.425 0.000 1.076 131 Y CA 0.421 58.406 58.100 -0.192 0.000 1.299 131 Y CB 0.455 38.837 38.460 -0.129 0.000 1.197 131 Y HN 0.590 nan 8.280 nan 0.000 0.517 132 H N 1.084 120.147 119.070 -0.011 0.000 2.747 132 H HA 0.338 5.443 4.556 0.915 0.000 0.371 132 H C -0.718 174.395 175.328 -0.358 0.000 1.161 132 H CA -0.880 55.009 56.048 -0.265 0.000 1.167 132 H CB 2.040 31.525 29.762 -0.461 0.000 1.732 132 H HN 0.424 nan 8.280 nan 0.000 0.544 133 T N 3.143 117.544 114.554 -0.256 0.000 2.743 133 T HA 0.286 5.188 4.350 0.920 0.000 0.293 133 T C -0.520 174.022 174.700 -0.264 0.000 0.945 133 T CA -0.375 61.582 62.100 -0.239 0.000 1.030 133 T CB -0.263 68.563 68.868 -0.069 0.000 0.912 133 T HN 0.258 nan 8.240 nan 0.000 0.483 134 Y N 1.465 121.857 120.300 0.153 0.000 2.352 134 Y HA 0.661 5.782 4.550 0.951 0.000 0.339 134 Y C 0.304 176.335 175.900 0.217 0.000 0.992 134 Y CA -1.046 57.239 58.100 0.309 0.000 1.100 134 Y CB 1.536 40.270 38.460 0.458 0.000 1.192 134 Y HN 0.776 nan 8.280 nan 0.000 0.458 135 A N 3.338 126.427 122.820 0.448 0.000 2.515 135 A HA 0.924 5.795 4.320 0.920 0.000 0.296 135 A C -1.724 176.095 177.584 0.392 0.000 1.094 135 A CA -0.775 51.445 52.037 0.304 0.000 0.718 135 A CB 1.161 20.302 19.000 0.235 0.000 1.307 135 A HN 0.700 nan 8.150 nan 0.000 0.408 136 F N -0.283 119.833 119.950 0.278 0.000 2.569 136 F HA 0.657 5.699 4.527 0.858 0.000 0.312 136 F C -0.890 175.020 175.800 0.183 0.000 1.109 136 F CA -0.978 57.008 58.000 -0.024 0.000 0.919 136 F CB 1.699 40.372 39.000 -0.546 0.000 1.211 136 F HN 0.389 nan 8.300 nan 0.000 0.446 137 D N 3.387 123.977 120.400 0.315 0.000 2.428 137 D HA 0.076 5.268 4.640 0.920 0.000 0.221 137 D C -1.552 174.965 176.300 0.361 0.000 1.123 137 D CA -0.015 54.180 54.000 0.325 0.000 0.869 137 D CB 0.666 41.633 40.800 0.278 0.000 1.032 137 D HN 0.674 nan 8.370 nan 0.000 0.506 138 W N 5.900 127.399 121.300 0.332 0.000 2.308 138 W HA 0.317 5.538 4.660 0.935 0.000 0.311 138 W C -0.990 175.731 176.519 0.336 0.000 1.088 138 W CA -0.613 56.904 57.345 0.285 0.000 1.309 138 W CB 0.374 30.088 29.460 0.424 0.000 1.229 138 W HN 0.233 nan 8.180 nan 0.000 0.427 139 Q N 6.178 126.143 119.800 0.274 0.000 2.458 139 Q HA 0.328 5.219 4.340 0.920 0.000 0.282 139 Q C -1.805 174.173 176.000 -0.037 0.000 1.106 139 Q CA -2.047 53.740 55.803 -0.028 0.000 0.814 139 Q CB 1.358 30.058 28.738 -0.064 0.000 1.425 139 Q HN 0.157 nan 8.270 nan 0.000 0.437 140 P HA -0.109 nan 4.420 nan 0.000 0.217 140 P C 0.431 177.735 177.300 0.007 0.000 1.148 140 P CA 1.472 64.477 63.100 -0.158 0.000 0.828 140 P CB 0.438 31.916 31.700 -0.370 0.000 0.783 141 N N -1.696 116.983 118.700 -0.035 0.000 2.171 141 N HA 0.090 5.382 4.740 0.920 0.000 0.212 141 N C -0.238 175.262 175.510 -0.017 0.000 1.184 141 N CA 0.341 53.383 53.050 -0.015 0.000 0.888 141 N CB 0.622 39.090 38.487 -0.032 0.000 1.038 141 N HN 0.147 nan 8.380 nan 0.000 0.517 142 S N -0.325 115.370 115.700 -0.009 0.000 2.542 142 S HA 0.538 5.560 4.470 0.920 0.000 0.276 142 S C -1.095 173.470 174.600 -0.059 0.000 1.148 142 S CA -0.867 57.303 58.200 -0.050 0.000 0.886 142 S CB 1.142 64.316 63.200 -0.043 0.000 1.109 142 S HN 0.027 nan 8.310 nan 0.000 0.458 143 I N 1.896 122.324 120.570 -0.236 0.000 2.404 143 I HA 0.492 5.214 4.170 0.920 0.000 0.293 143 I C -0.369 175.429 176.117 -0.531 0.000 0.992 143 I CA -0.675 60.341 61.300 -0.473 0.000 1.149 143 I CB 1.967 39.364 38.000 -1.005 0.000 1.315 143 I HN 0.551 nan 8.210 nan 0.000 0.446 144 K N 6.416 126.558 120.400 -0.430 0.000 2.450 144 K HA 0.393 5.265 4.320 0.920 0.000 0.257 144 K C -1.400 174.943 176.600 -0.428 0.000 0.953 144 K CA -0.593 55.489 56.287 -0.341 0.000 0.844 144 K CB 1.832 34.218 32.500 -0.190 0.000 1.103 144 K HN 0.456 nan 8.250 nan 0.000 0.429 145 W N 3.335 124.400 121.300 -0.392 0.000 2.351 145 W HA 0.259 5.450 4.660 0.885 0.000 0.311 145 W C -0.305 175.952 176.519 -0.435 0.000 1.168 145 W CA -0.437 56.647 57.345 -0.436 0.000 1.200 145 W CB 0.700 29.415 29.460 -1.242 0.000 1.221 145 W HN 0.486 nan 8.180 nan 0.000 0.519 146 Y N 0.732 121.171 120.300 0.231 0.000 2.468 146 Y HA 0.475 5.573 4.550 0.912 0.000 0.342 146 Y C 0.040 176.138 175.900 0.331 0.000 1.021 146 Y CA -1.055 57.190 58.100 0.242 0.000 1.079 146 Y CB 1.694 40.254 38.460 0.167 0.000 1.226 146 Y HN -0.087 nan 8.280 nan 0.000 0.460 147 V N 2.647 122.834 119.914 0.456 0.000 2.409 147 V HA 0.219 4.890 4.120 0.920 0.000 0.290 147 V C -0.860 175.395 176.094 0.268 0.000 1.017 147 V CA -1.193 61.326 62.300 0.365 0.000 0.841 147 V CB 1.249 33.342 31.823 0.449 0.000 1.003 147 V HN 0.928 nan 8.190 nan 0.000 0.426 148 D N 4.394 124.882 120.400 0.147 0.000 2.708 148 D HA -0.200 4.992 4.640 0.920 0.000 0.236 148 D C 1.350 177.738 176.300 0.148 0.000 1.146 148 D CA 1.725 55.798 54.000 0.122 0.000 0.662 148 D CB -1.017 39.865 40.800 0.137 0.000 1.059 148 D HN 1.418 nan 8.370 nan 0.000 0.428 149 G N -1.012 107.889 108.800 0.168 0.000 2.205 149 G HA2 -0.337 4.175 3.960 0.920 0.000 0.261 149 G HA3 -0.337 4.175 3.960 0.920 0.000 0.261 149 G C 0.142 175.190 174.900 0.247 0.000 0.980 149 G CA 0.360 45.533 45.100 0.123 0.000 0.632 149 G HN 0.394 nan 8.290 nan 0.000 0.533 150 Q N -0.021 119.970 119.800 0.318 0.000 2.257 150 Q HA 0.605 5.497 4.340 0.920 0.000 0.255 150 Q C 0.149 176.374 176.000 0.375 0.000 0.920 150 Q CA -0.943 55.050 55.803 0.317 0.000 0.927 150 Q CB 1.999 30.873 28.738 0.227 0.000 1.229 150 Q HN 0.422 nan 8.270 nan 0.000 0.433 151 L N 3.049 124.444 121.223 0.287 0.000 2.462 151 L HA 0.010 4.902 4.340 0.920 0.000 0.272 151 L C 0.699 177.603 176.870 0.058 0.000 1.166 151 L CA 0.931 55.751 54.840 -0.034 0.000 0.880 151 L CB 0.355 42.386 42.059 -0.047 0.000 1.142 151 L HN 0.445 nan 8.230 nan 0.000 0.473 152 K N 2.695 123.136 120.400 0.069 0.000 2.436 152 K HA 0.188 5.059 4.320 0.920 0.000 0.198 152 K C -0.367 176.417 176.600 0.306 0.000 1.174 152 K CA 0.114 56.538 56.287 0.229 0.000 0.951 152 K CB 0.356 33.095 32.500 0.398 0.000 1.040 152 K HN 0.742 nan 8.250 nan 0.000 0.536 153 H N -0.849 118.288 119.070 0.112 0.000 3.079 153 H HA 0.376 5.481 4.556 0.915 0.000 0.356 153 H C -1.627 173.827 175.328 0.210 0.000 1.221 153 H CA -0.320 55.825 56.048 0.163 0.000 1.185 153 H CB 1.629 31.508 29.762 0.194 0.000 1.882 153 H HN -0.172 nan 8.280 nan 0.000 0.543 154 T N 2.779 117.079 114.554 -0.423 0.000 2.881 154 T HA 0.768 5.670 4.350 0.920 0.000 0.290 154 T C -0.926 173.546 174.700 -0.381 0.000 1.000 154 T CA -0.225 61.710 62.100 -0.275 0.000 0.978 154 T CB 1.273 70.060 68.868 -0.134 0.000 0.997 154 T HN 0.755 nan 8.240 nan 0.000 0.443 155 A N 1.631 124.372 122.820 -0.132 0.000 2.330 155 A HA 0.754 5.626 4.320 0.920 0.000 0.327 155 A C 0.947 178.469 177.584 -0.104 0.000 1.155 155 A CA -0.596 51.408 52.037 -0.055 0.000 0.803 155 A CB 0.921 19.941 19.000 0.034 0.000 1.208 155 A HN 0.923 nan 8.150 nan 0.000 0.477 156 T N -2.181 112.348 114.554 -0.042 0.000 3.016 156 T HA 0.267 5.168 4.350 0.920 0.000 0.271 156 T C 0.505 175.205 174.700 -0.001 0.000 0.968 156 T CA 0.772 62.853 62.100 -0.031 0.000 0.891 156 T CB -0.430 68.432 68.868 -0.010 0.000 1.149 156 T HN 1.075 nan 8.240 nan 0.000 0.524 157 T N 0.060 114.632 114.554 0.031 0.000 2.887 157 T HA 0.556 5.458 4.350 0.920 0.000 0.288 157 T C -0.578 174.184 174.700 0.102 0.000 1.021 157 T CA -0.588 61.553 62.100 0.068 0.000 1.000 157 T CB 1.754 70.675 68.868 0.089 0.000 1.034 157 T HN 0.035 nan 8.240 nan 0.000 0.467 158 Q N 0.505 120.373 119.800 0.113 0.000 2.435 158 Q HA -0.118 4.773 4.340 0.920 0.000 0.312 158 Q C -0.362 175.744 176.000 0.176 0.000 1.333 158 Q CA 0.412 56.307 55.803 0.154 0.000 0.883 158 Q CB -1.763 27.089 28.738 0.191 0.000 1.170 158 Q HN 0.692 nan 8.270 nan 0.000 0.443 159 I N 1.634 122.256 120.570 0.088 0.000 2.529 159 I HA 0.172 4.894 4.170 0.920 0.000 0.284 159 I C -1.459 174.771 176.117 0.188 0.000 1.082 159 I CA -2.326 58.991 61.300 0.029 0.000 1.406 159 I CB -0.108 37.927 38.000 0.059 0.000 1.405 159 I HN 0.077 nan 8.210 nan 0.000 0.548 160 P HA 0.085 nan 4.420 nan 0.000 0.269 160 P C -0.339 177.316 177.300 0.592 0.000 1.215 160 P CA -0.076 63.173 63.100 0.249 0.000 0.780 160 P CB 1.028 32.708 31.700 -0.034 0.000 0.898 161 Q N -0.841 119.246 119.800 0.480 0.000 2.254 161 Q HA 0.103 4.995 4.340 0.920 0.000 0.259 161 Q C 0.121 176.289 176.000 0.280 0.000 0.815 161 Q CA 0.690 56.747 55.803 0.424 0.000 0.961 161 Q CB -0.329 28.597 28.738 0.313 0.000 1.140 161 Q HN 0.423 nan 8.270 nan 0.000 0.502 162 T N 4.555 119.290 114.554 0.302 0.000 2.779 162 T HA 0.305 5.206 4.350 0.920 0.000 0.296 162 T C -2.469 172.416 174.700 0.308 0.000 0.938 162 T CA -0.996 61.239 62.100 0.225 0.000 1.119 162 T CB 0.932 69.912 68.868 0.188 0.000 0.891 162 T HN -0.071 nan 8.240 nan 0.000 0.526 163 P HA 0.316 nan 4.420 nan 0.000 0.265 163 P C 0.175 177.618 177.300 0.237 0.000 1.187 163 P CA 0.110 63.354 63.100 0.239 0.000 0.766 163 P CB 0.488 32.238 31.700 0.084 0.000 0.820 164 G N 1.380 110.353 108.800 0.289 0.000 2.733 164 G HA2 0.509 5.021 3.960 0.920 0.000 0.288 164 G HA3 0.509 5.021 3.960 0.920 0.000 0.288 164 G C -1.268 173.796 174.900 0.274 0.000 1.373 164 G CA -0.859 44.397 45.100 0.259 0.000 0.895 164 G HN 0.265 nan 8.290 nan 0.000 0.479 165 K N -0.254 120.301 120.400 0.259 0.000 2.154 165 K HA 0.397 5.269 4.320 0.920 0.000 0.264 165 K C -0.253 176.424 176.600 0.130 0.000 1.008 165 K CA -0.288 56.085 56.287 0.143 0.000 0.937 165 K CB 1.786 34.220 32.500 -0.110 0.000 1.002 165 K HN 0.269 nan 8.250 nan 0.000 0.469 166 I N 2.969 123.607 120.570 0.115 0.000 2.371 166 I HA 0.124 4.846 4.170 0.920 0.000 0.290 166 I C -0.553 175.483 176.117 -0.135 0.000 1.028 166 I CA -0.242 61.099 61.300 0.068 0.000 1.345 166 I CB 0.206 38.377 38.000 0.284 0.000 1.407 166 I HN 0.399 nan 8.210 nan 0.000 0.501 167 Y N 5.739 125.817 120.300 -0.369 0.000 2.509 167 Y HA 0.646 5.721 4.550 0.874 0.000 0.341 167 Y C -0.237 175.363 175.900 -0.501 0.000 1.038 167 Y CA -1.018 56.786 58.100 -0.494 0.000 1.089 167 Y CB 1.985 39.799 38.460 -1.077 0.000 1.241 167 Y HN 0.401 nan 8.280 nan 0.000 0.468 168 M N 2.248 121.741 119.600 -0.178 0.000 2.327 168 M HA 0.549 5.581 4.480 0.920 0.000 0.298 168 M C -0.949 175.300 176.300 -0.086 0.000 1.065 168 M CA -0.331 54.885 55.300 -0.140 0.000 0.916 168 M CB 2.281 34.500 32.600 -0.635 0.000 1.630 168 M HN 0.541 nan 8.290 nan 0.000 0.442 169 S N 2.512 118.348 115.700 0.228 0.000 2.556 169 S HA 0.922 5.944 4.470 0.920 0.000 0.271 169 S C -1.835 172.998 174.600 0.388 0.000 1.135 169 S CA -0.867 57.456 58.200 0.204 0.000 0.858 169 S CB 1.852 65.299 63.200 0.411 0.000 1.114 169 S HN 0.748 nan 8.310 nan 0.000 0.468 170 L N 3.821 125.211 121.223 0.280 0.000 2.406 170 L HA 0.875 5.766 4.340 0.920 0.000 0.272 170 L C -1.352 175.682 176.870 0.272 0.000 0.980 170 L CA -0.078 54.887 54.840 0.207 0.000 0.831 170 L CB 1.306 43.407 42.059 0.070 0.000 1.253 170 L HN 0.952 nan 8.230 nan 0.000 0.406 171 W N 4.190 125.507 121.300 0.030 0.000 3.025 171 W HA 0.862 6.032 4.660 0.851 0.000 0.343 171 W C -0.493 176.037 176.519 0.018 0.000 1.246 171 W CA -0.922 56.441 57.345 0.029 0.000 1.178 171 W CB 0.554 30.057 29.460 0.072 0.000 1.463 171 W HN 1.177 nan 8.180 nan 0.000 0.578 190 Y N 1.221 121.483 120.300 -0.063 0.000 2.492 190 Y HA 0.773 5.870 4.550 0.912 0.000 0.346 190 Y C 0.126 175.919 175.900 -0.179 0.000 0.997 190 Y CA -0.832 57.172 58.100 -0.161 0.000 1.025 190 Y CB 2.341 40.663 38.460 -0.230 0.000 1.263 190 Y HN 0.545 nan 8.280 nan 0.000 0.454 191 A N 2.095 124.880 122.820 -0.057 0.000 2.318 191 A HA 0.754 5.626 4.320 0.920 0.000 0.324 191 A C -1.503 175.934 177.584 -0.245 0.000 1.170 191 A CA -0.588 51.383 52.037 -0.109 0.000 0.810 191 A CB 0.137 19.131 19.000 -0.010 0.000 1.198 191 A HN 0.874 nan 8.150 nan 0.000 0.484 192 H N 0.127 119.094 119.070 -0.172 0.000 2.469 192 H HA 0.546 5.654 4.556 0.920 0.000 0.342 192 H C -1.666 173.558 175.328 -0.174 0.000 1.115 192 H CA 0.055 56.070 56.048 -0.054 0.000 1.204 192 H CB 1.281 31.052 29.762 0.015 0.000 1.492 192 H HN 0.629 nan 8.280 nan 0.000 0.499 193 Y N 1.551 121.932 120.300 0.136 0.000 2.338 193 Y HA 0.123 5.140 4.550 0.778 0.000 0.328 193 Y C 0.987 176.936 175.900 0.081 0.000 0.965 193 Y CA -0.720 57.427 58.100 0.078 0.000 1.208 193 Y CB 1.045 39.446 38.460 -0.097 0.000 1.132 193 Y HN 0.641 nan 8.280 nan 0.000 0.469 194 N N 3.589 122.316 118.700 0.045 0.000 2.148 194 N HA -0.052 5.240 4.740 0.920 0.000 0.186 194 N C -0.483 175.207 175.510 0.299 0.000 1.031 194 N CA 1.267 54.238 53.050 -0.132 0.000 0.848 194 N CB 0.309 38.292 38.487 -0.840 0.000 1.005 194 N HN 0.709 nan 8.380 nan 0.000 0.427 195 W N -1.346 120.056 121.300 0.171 0.000 3.066 195 W HA 0.605 5.835 4.660 0.950 0.000 0.330 195 W C -1.749 174.845 176.519 0.124 0.000 1.253 195 W CA -0.828 56.571 57.345 0.091 0.000 1.187 195 W CB 0.414 29.872 29.460 -0.004 0.000 1.434 195 W HN -0.348 nan 8.180 nan 0.000 0.572 196 V N 2.025 122.146 119.914 0.346 0.000 2.876 196 V HA 0.703 5.375 4.120 0.920 0.000 0.312 196 V C -0.540 175.772 176.094 0.362 0.000 1.085 196 V CA -0.991 61.508 62.300 0.331 0.000 0.945 196 V CB 2.101 34.188 31.823 0.442 0.000 1.017 196 V HN 0.585 nan 8.190 nan 0.000 0.428 197 R N 2.052 122.703 120.500 0.252 0.000 2.522 197 R HA 0.463 5.355 4.340 0.920 0.000 0.283 197 R C -2.349 173.808 176.300 -0.237 0.000 1.074 197 R CA -0.607 55.491 56.100 -0.004 0.000 0.925 197 R CB 2.073 32.528 30.300 0.259 0.000 1.205 197 R HN 0.757 nan 8.270 nan 0.000 0.436 198 Y N 2.347 122.153 120.300 -0.824 0.000 2.341 198 Y HA 0.439 5.540 4.550 0.919 0.000 0.338 198 Y C -1.216 174.409 175.900 -0.458 0.000 0.965 198 Y CA -0.359 57.306 58.100 -0.725 0.000 1.108 198 Y CB 2.149 40.068 38.460 -0.902 0.000 1.180 198 Y HN 0.445 nan 8.280 nan 0.000 0.458 199 T N 7.233 121.199 114.554 -0.980 0.000 2.842 199 T HA 0.203 5.105 4.350 0.920 0.000 0.308 199 T C -0.568 173.545 174.700 -0.978 0.000 1.041 199 T CA -0.855 60.778 62.100 -0.778 0.000 0.964 199 T CB 0.332 68.962 68.868 -0.397 0.000 0.972 199 T HN 0.575 nan 8.240 nan 0.000 0.460 200 K N 4.758 124.594 120.400 -0.940 0.000 2.166 200 K HA 0.129 5.001 4.320 0.920 0.000 0.273 200 K C 0.511 176.979 176.600 -0.221 0.000 1.095 200 K CA -0.131 55.875 56.287 -0.469 0.000 0.985 200 K CB 0.165 32.586 32.500 -0.132 0.000 1.172 200 K HN 0.474 nan 8.250 nan 0.000 0.401 201 R N 0.000 120.397 120.500 -0.172 0.000 2.786 201 R HA 0.000 4.892 4.340 0.920 0.000 0.208 201 R CA 0.000 56.035 56.100 -0.108 0.000 0.921 201 R CB 0.000 30.247 30.300 -0.088 0.000 0.687 201 R HN 0.000 nan 8.270 nan 0.000 0.535