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 3cwu_1_D DATA FIRST_RESID 1 DATA SEQUENCE MYTLNWQPPY DWSWMLGFLA ARAVSSVETV ADSYYARSLA VGEYRGVVTA DATA SEQUENCE IPDIARHTLH INLSAGLEPV AAECLAKMSR LFDLQCNPQI VNGALGRLGA DATA SEQUENCE ARPGLRLPGC VDAFEQGVRA ILGQLVSVAM AAKLTARVAQ LYGERLDDFP DATA SEQUENCE EYICFPTPQR LAAADPQALK ALGMPLKRAE ALIHLANAAL EGTLPMTIPG DATA SEQUENCE DVEQAMKTLQ TFPGIGRWTA NYFALRGWQA KDVFLPDDYL IKQRFPGMTP DATA SEQUENCE AQIRRYAERW KPWRSYALLH IWYTEGWQPD EA 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 0.000 176.142 176.300 -0.264 0.000 1.140 1 M CA 0.000 55.147 55.300 -0.255 0.000 0.988 1 M CB 0.000 32.465 32.600 -0.225 0.000 1.302 2 Y N 1.068 121.371 120.300 0.005 0.000 2.282 2 Y HA 0.800 5.350 4.550 0.001 0.000 0.335 2 Y C 1.240 177.180 175.900 0.066 0.000 1.335 2 Y CA 0.148 58.264 58.100 0.027 0.000 1.529 2 Y CB 0.703 39.187 38.460 0.040 0.000 1.429 2 Y HN 0.474 nan 8.280 nan 0.000 0.563 3 T N 1.131 115.850 114.554 0.276 0.000 2.982 3 T HA 0.658 5.008 4.350 0.001 0.000 0.321 3 T C -1.802 172.997 174.700 0.165 0.000 1.229 3 T CA -0.724 61.518 62.100 0.237 0.000 1.044 3 T CB 0.382 69.409 68.868 0.265 0.000 1.184 3 T HN 0.531 nan 8.240 nan 0.000 0.477 4 L N 3.879 125.187 121.223 0.142 0.000 2.381 4 L HA 0.588 4.929 4.340 0.001 0.000 0.268 4 L C 0.350 177.290 176.870 0.116 0.000 0.997 4 L CA -1.115 53.801 54.840 0.128 0.000 0.818 4 L CB 2.298 44.452 42.059 0.159 0.000 1.310 4 L HN 0.690 nan 8.230 nan 0.000 0.416 5 N N 0.864 119.625 118.700 0.103 0.000 2.493 5 N HA 0.550 5.291 4.740 0.001 0.000 0.275 5 N C -1.487 174.165 175.510 0.236 0.000 1.186 5 N CA -0.346 52.746 53.050 0.071 0.000 0.978 5 N CB 1.193 39.703 38.487 0.037 0.000 1.184 5 N HN 0.512 nan 8.380 nan 0.000 0.487 6 W N 0.144 121.513 121.300 0.114 0.000 3.363 6 W HA 0.302 4.962 4.660 0.001 0.000 0.306 6 W C -1.977 174.598 176.519 0.093 0.000 1.253 6 W CA -0.861 56.564 57.345 0.133 0.000 1.195 6 W CB 0.216 29.811 29.460 0.225 0.000 1.366 6 W HN 0.347 nan 8.180 nan 0.000 0.551 7 Q N 4.659 124.740 119.800 0.468 0.000 2.256 7 Q HA 0.499 4.839 4.340 0.001 0.000 0.254 7 Q C -2.211 174.023 176.000 0.389 0.000 0.916 7 Q CA -1.923 54.036 55.803 0.259 0.000 0.932 7 Q CB 2.198 31.007 28.738 0.118 0.000 1.207 7 Q HN 0.247 nan 8.270 nan 0.000 0.426 8 P HA 0.279 nan 4.420 nan 0.000 0.281 8 P C -2.433 174.875 177.300 0.013 0.000 1.264 8 P CA -1.509 61.655 63.100 0.108 0.000 0.824 8 P CB 0.544 32.090 31.700 -0.257 0.000 1.092 9 P HA 0.209 nan 4.420 nan 0.000 0.277 9 P C -1.470 175.828 177.300 -0.004 0.000 1.271 9 P CA -0.002 63.118 63.100 0.033 0.000 0.795 9 P CB 0.473 32.169 31.700 -0.007 0.000 1.101 10 Y N -0.110 120.098 120.300 -0.153 0.000 2.287 10 Y HA 0.169 4.720 4.550 0.001 0.000 0.325 10 Y C -0.730 174.925 175.900 -0.408 0.000 1.139 10 Y CA -1.243 56.571 58.100 -0.477 0.000 1.167 10 Y CB 0.694 38.549 38.460 -1.008 0.000 1.158 10 Y HN 0.277 nan 8.280 nan 0.000 0.434 11 D N 4.858 125.159 120.400 -0.166 0.000 2.441 11 D HA -0.040 4.600 4.640 0.001 0.000 0.243 11 D C 0.525 176.893 176.300 0.114 0.000 1.257 11 D CA 0.327 54.332 54.000 0.009 0.000 1.027 11 D CB 0.158 40.924 40.800 -0.056 0.000 1.084 11 D HN 0.772 nan 8.370 nan 0.000 0.514 12 W N 1.741 123.180 121.300 0.231 0.000 2.402 12 W HA -0.163 4.498 4.660 0.001 0.000 0.286 12 W C 2.743 179.347 176.519 0.143 0.000 1.221 12 W CA 0.567 57.986 57.345 0.123 0.000 1.257 12 W CB -0.152 29.248 29.460 -0.100 0.000 1.120 12 W HN 0.305 nan 8.180 nan 0.000 0.551 13 S N -0.500 115.403 115.700 0.338 0.000 2.351 13 S HA -0.293 4.177 4.470 0.001 0.000 0.220 13 S C 1.561 176.300 174.600 0.231 0.000 1.035 13 S CA 1.753 60.104 58.200 0.252 0.000 1.031 13 S CB -0.900 62.430 63.200 0.215 0.000 0.928 13 S HN 0.428 nan 8.310 nan 0.000 0.433 14 W N 1.346 122.686 121.300 0.066 0.000 2.321 14 W HA -0.226 4.434 4.660 0.001 0.000 0.306 14 W C 2.258 178.776 176.519 -0.002 0.000 1.217 14 W CA 2.320 59.675 57.345 0.018 0.000 1.257 14 W CB -0.527 28.889 29.460 -0.074 0.000 1.145 14 W HN 0.405 nan 8.180 nan 0.000 0.509 15 M N 0.386 120.118 119.600 0.219 0.000 2.066 15 M HA -0.172 4.308 4.480 0.001 0.000 0.259 15 M C 2.095 178.413 176.300 0.029 0.000 1.074 15 M CA 2.098 57.433 55.300 0.057 0.000 1.114 15 M CB -1.284 31.412 32.600 0.159 0.000 1.306 15 M HN 0.117 nan 8.290 nan 0.000 0.411 16 L N -0.449 120.882 121.223 0.181 0.000 2.013 16 L HA -0.175 4.165 4.340 0.001 0.000 0.212 16 L C 2.505 179.423 176.870 0.079 0.000 1.073 16 L CA 1.472 56.429 54.840 0.194 0.000 0.753 16 L CB -1.848 40.347 42.059 0.227 0.000 0.890 16 L HN 0.606 nan 8.230 nan 0.000 0.432 17 G N -0.087 108.721 108.800 0.013 0.000 2.491 17 G HA2 -0.372 3.589 3.960 0.001 0.000 0.218 17 G HA3 -0.372 3.589 3.960 0.001 0.000 0.218 17 G C 1.477 176.310 174.900 -0.111 0.000 1.180 17 G CA 1.030 46.103 45.100 -0.045 0.000 0.774 17 G HN 0.327 nan 8.290 nan 0.000 0.562 18 F N 1.169 120.843 119.950 -0.459 0.000 2.161 18 F HA -0.001 4.527 4.527 0.001 0.000 0.300 18 F C 2.399 178.041 175.800 -0.264 0.000 1.089 18 F CA 1.235 58.918 58.000 -0.527 0.000 1.282 18 F CB -0.056 38.308 39.000 -1.060 0.000 1.010 18 F HN 0.062 nan 8.300 nan 0.000 0.485 19 L N -0.784 120.478 121.223 0.065 0.000 2.179 19 L HA -0.037 4.303 4.340 0.001 0.000 0.208 19 L C 2.701 179.613 176.870 0.071 0.000 1.096 19 L CA 0.776 55.673 54.840 0.096 0.000 0.779 19 L CB -1.069 41.069 42.059 0.131 0.000 0.922 19 L HN 0.188 nan 8.230 nan 0.000 0.443 20 A N 0.432 123.275 122.820 0.039 0.000 1.873 20 A HA -0.113 4.207 4.320 0.001 0.000 0.215 20 A C 2.553 180.117 177.584 -0.035 0.000 1.186 20 A CA 1.537 53.587 52.037 0.021 0.000 0.616 20 A CB -0.627 18.380 19.000 0.013 0.000 0.823 20 A HN 0.348 nan 8.150 nan 0.000 0.442 21 A N -0.135 122.626 122.820 -0.099 0.000 1.978 21 A HA -0.158 4.162 4.320 0.001 0.000 0.220 21 A C 2.098 179.603 177.584 -0.131 0.000 1.170 21 A CA 1.589 53.547 52.037 -0.131 0.000 0.636 21 A CB -0.344 18.538 19.000 -0.198 0.000 0.810 21 A HN 0.562 nan 8.150 nan 0.000 0.448 22 R N -0.659 119.753 120.500 -0.148 0.000 2.393 22 R HA 0.400 4.740 4.340 0.001 0.000 0.244 22 R C 0.476 176.774 176.300 -0.004 0.000 0.920 22 R CA 0.275 56.317 56.100 -0.097 0.000 1.076 22 R CB 0.107 30.313 30.300 -0.156 0.000 1.119 22 R HN 0.382 nan 8.270 nan 0.000 0.524 23 A N 1.326 124.157 122.820 0.018 0.000 2.520 23 A HA 0.212 4.533 4.320 0.001 0.000 0.245 23 A C 0.220 177.838 177.584 0.058 0.000 1.072 23 A CA -0.006 52.069 52.037 0.064 0.000 0.761 23 A CB 0.426 19.459 19.000 0.056 0.000 1.004 23 A HN 0.046 nan 8.150 nan 0.000 0.499 24 V N 3.808 123.776 119.914 0.090 0.000 2.350 24 V HA 0.183 4.304 4.120 0.001 0.000 0.276 24 V C 0.600 176.745 176.094 0.085 0.000 1.028 24 V CA -0.412 61.944 62.300 0.094 0.000 0.860 24 V CB 1.142 33.054 31.823 0.148 0.000 0.990 24 V HN 0.970 nan 8.190 nan 0.000 0.453 25 S N 3.896 119.628 115.700 0.054 0.000 2.573 25 S HA 0.128 4.598 4.470 0.001 0.000 0.297 25 S C 1.239 175.869 174.600 0.050 0.000 1.280 25 S CA 0.560 58.781 58.200 0.036 0.000 1.061 25 S CB 0.498 63.706 63.200 0.014 0.000 0.812 25 S HN 1.092 nan 8.310 nan 0.000 0.500 26 S N 0.078 115.797 115.700 0.031 0.000 1.961 26 S HA -0.192 4.279 4.470 0.001 0.000 0.239 26 S C 1.202 175.922 174.600 0.201 0.000 1.051 26 S CA 1.215 59.438 58.200 0.039 0.000 1.476 26 S CB -1.252 61.974 63.200 0.042 0.000 1.861 26 S HN 0.527 nan 8.310 nan 0.000 0.559 27 V N 1.355 121.391 119.914 0.204 0.000 2.492 27 V HA 0.160 4.281 4.120 0.001 0.000 0.241 27 V C 0.780 177.011 176.094 0.228 0.000 1.041 27 V CA 1.387 63.836 62.300 0.249 0.000 1.057 27 V CB -0.085 31.874 31.823 0.227 0.000 0.711 27 V HN 0.539 nan 8.190 nan 0.000 0.468 28 E N -0.691 119.603 120.200 0.157 0.000 2.288 28 E HA 0.584 4.934 4.350 0.001 0.000 0.268 28 E C -1.212 175.396 176.600 0.013 0.000 0.885 28 E CA -0.430 55.984 56.400 0.024 0.000 0.767 28 E CB 2.227 31.931 29.700 0.006 0.000 1.220 28 E HN 0.063 nan 8.360 nan 0.000 0.427 29 T N 1.127 115.611 114.554 -0.117 0.000 2.879 29 T HA 0.380 4.731 4.350 0.001 0.000 0.290 29 T C -1.022 173.517 174.700 -0.268 0.000 0.993 29 T CA -0.599 61.444 62.100 -0.095 0.000 0.975 29 T CB 1.140 70.037 68.868 0.049 0.000 0.981 29 T HN 0.181 nan 8.240 nan 0.000 0.439 30 V N 2.712 122.520 119.914 -0.176 0.000 2.357 30 V HA 0.759 4.879 4.120 0.001 0.000 0.281 30 V C 0.188 176.173 176.094 -0.182 0.000 1.015 30 V CA -0.880 61.338 62.300 -0.137 0.000 0.827 30 V CB 0.950 32.815 31.823 0.070 0.000 1.018 30 V HN 1.066 nan 8.190 nan 0.000 0.432 31 A N 2.837 125.421 122.820 -0.394 0.000 2.281 31 A HA 0.678 4.998 4.320 0.001 0.000 0.329 31 A C 0.839 178.360 177.584 -0.106 0.000 1.122 31 A CA -0.190 51.695 52.037 -0.252 0.000 0.850 31 A CB 0.759 19.561 19.000 -0.330 0.000 1.207 31 A HN 0.924 nan 8.150 nan 0.000 0.495 32 D N -0.687 119.713 120.400 0.000 0.000 2.378 32 D HA -0.087 4.554 4.640 0.001 0.000 0.227 32 D C 1.062 177.403 176.300 0.068 0.000 1.012 32 D CA 1.302 55.332 54.000 0.050 0.000 0.905 32 D CB 0.009 40.847 40.800 0.063 0.000 0.895 32 D HN 0.369 nan 8.370 nan 0.000 0.532 33 S N -1.841 113.911 115.700 0.086 0.000 2.632 33 S HA 0.229 4.699 4.470 0.001 0.000 0.237 33 S C -0.078 174.622 174.600 0.167 0.000 1.037 33 S CA -0.676 57.590 58.200 0.110 0.000 1.009 33 S CB -0.421 62.864 63.200 0.142 0.000 0.974 33 S HN 0.491 nan 8.310 nan 0.000 0.544 34 Y N -1.407 118.902 120.300 0.014 0.000 2.662 34 Y HA 0.718 5.269 4.550 0.001 0.000 0.334 34 Y C -1.792 174.193 175.900 0.142 0.000 1.185 34 Y CA -2.192 55.923 58.100 0.025 0.000 1.074 34 Y CB 0.308 38.771 38.460 0.005 0.000 1.330 34 Y HN 0.099 nan 8.280 nan 0.000 0.458 35 Y N 2.304 122.609 120.300 0.008 0.000 2.446 35 Y HA 0.925 5.475 4.550 0.001 0.000 0.345 35 Y C -1.237 174.762 175.900 0.165 0.000 0.984 35 Y CA -0.675 57.444 58.100 0.032 0.000 1.058 35 Y CB 1.876 40.489 38.460 0.254 0.000 1.220 35 Y HN 1.133 nan 8.280 nan 0.000 0.455 36 A N 6.347 128.916 122.820 -0.418 0.000 2.549 36 A HA 0.907 5.227 4.320 0.001 0.000 0.297 36 A C -1.474 175.829 177.584 -0.469 0.000 1.061 36 A CA -0.919 50.987 52.037 -0.219 0.000 0.690 36 A CB 1.726 20.770 19.000 0.074 0.000 1.287 36 A HN 0.971 nan 8.150 nan 0.000 0.402 37 R N -0.405 119.872 120.500 -0.371 0.000 2.747 37 R HA 0.750 5.090 4.340 0.001 0.000 0.272 37 R C -0.633 175.433 176.300 -0.390 0.000 1.032 37 R CA -0.176 55.719 56.100 -0.343 0.000 0.896 37 R CB 0.971 31.193 30.300 -0.129 0.000 1.253 37 R HN 1.077 nan 8.270 nan 0.000 0.461 38 S N 0.892 116.455 115.700 -0.228 0.000 2.537 38 S HA 0.563 5.034 4.470 0.001 0.000 0.275 38 S C -0.389 174.227 174.600 0.026 0.000 1.272 38 S CA -0.677 57.457 58.200 -0.111 0.000 1.050 38 S CB 1.055 64.303 63.200 0.080 0.000 0.961 38 S HN 0.486 nan 8.310 nan 0.000 0.496 39 L N 2.254 123.503 121.223 0.044 0.000 2.388 39 L HA 0.884 5.225 4.340 0.001 0.000 0.264 39 L C -0.823 176.121 176.870 0.123 0.000 0.998 39 L CA -0.577 54.318 54.840 0.092 0.000 0.817 39 L CB 1.899 44.004 42.059 0.078 0.000 1.338 39 L HN 1.049 nan 8.230 nan 0.000 0.414 40 A N 3.795 126.698 122.820 0.139 0.000 2.375 40 A HA 0.726 5.046 4.320 0.001 0.000 0.295 40 A C -1.654 176.018 177.584 0.147 0.000 1.066 40 A CA -0.460 51.668 52.037 0.152 0.000 0.722 40 A CB 1.534 20.628 19.000 0.157 0.000 1.206 40 A HN 0.462 nan 8.150 nan 0.000 0.435 41 V N 3.545 123.560 119.914 0.168 0.000 2.266 41 V HA 0.614 4.735 4.120 0.001 0.000 0.271 41 V C 1.140 177.356 176.094 0.203 0.000 1.032 41 V CA 0.675 63.070 62.300 0.157 0.000 0.806 41 V CB -0.371 31.526 31.823 0.124 0.000 1.052 41 V HN 2.110 nan 8.190 nan 0.000 0.449 42 G N 4.859 113.748 108.800 0.149 0.000 2.720 42 G HA2 -0.320 3.641 3.960 0.001 0.000 0.293 42 G HA3 -0.320 3.641 3.960 0.001 0.000 0.293 42 G C 0.613 175.569 174.900 0.095 0.000 1.256 42 G CA 0.759 45.935 45.100 0.127 0.000 0.974 42 G HN 0.671 nan 8.290 nan 0.000 0.551 43 E N 0.169 120.404 120.200 0.058 0.000 2.562 43 E HA 0.405 4.756 4.350 0.001 0.000 0.214 43 E C -0.285 176.231 176.600 -0.141 0.000 0.979 43 E CA -0.279 56.083 56.400 -0.064 0.000 1.002 43 E CB 0.181 29.790 29.700 -0.152 0.000 1.048 43 E HN 0.471 nan 8.360 nan 0.000 0.488 44 Y N 0.273 120.607 120.300 0.058 0.000 2.308 44 Y HA 0.528 5.079 4.550 0.001 0.000 0.329 44 Y C 0.494 176.440 175.900 0.078 0.000 1.111 44 Y CA -0.258 57.881 58.100 0.064 0.000 1.179 44 Y CB 1.136 39.632 38.460 0.061 0.000 1.201 44 Y HN -0.265 nan 8.280 nan 0.000 0.483 45 R N 1.015 121.646 120.500 0.218 0.000 2.808 45 R HA 0.809 5.150 4.340 0.001 0.000 0.272 45 R C -0.401 176.020 176.300 0.202 0.000 0.995 45 R CA -0.801 55.409 56.100 0.184 0.000 0.917 45 R CB 2.486 32.874 30.300 0.147 0.000 1.217 45 R HN 0.882 nan 8.270 nan 0.000 0.471 46 G N -0.067 108.848 108.800 0.190 0.000 2.435 46 G HA2 0.376 4.337 3.960 0.001 0.000 0.228 46 G HA3 0.376 4.337 3.960 0.001 0.000 0.228 46 G C -1.879 173.067 174.900 0.077 0.000 1.198 46 G CA -0.380 44.855 45.100 0.225 0.000 0.948 46 G HN 0.361 nan 8.290 nan 0.000 0.487 47 V N 0.589 120.457 119.914 -0.077 0.000 2.668 47 V HA 0.548 4.668 4.120 0.001 0.000 0.304 47 V C -0.117 175.847 176.094 -0.216 0.000 1.071 47 V CA -0.614 61.499 62.300 -0.312 0.000 0.894 47 V CB 1.532 32.925 31.823 -0.717 0.000 1.008 47 V HN 0.807 nan 8.190 nan 0.000 0.425 48 V N 3.092 122.922 119.914 -0.139 0.000 2.644 48 V HA 0.691 4.812 4.120 0.001 0.000 0.295 48 V C 0.267 176.359 176.094 -0.004 0.000 1.053 48 V CA -0.249 62.046 62.300 -0.009 0.000 0.987 48 V CB 1.591 33.474 31.823 0.100 0.000 1.006 48 V HN 0.917 nan 8.190 nan 0.000 0.472 49 T N 2.980 117.578 114.554 0.073 0.000 3.186 49 T HA 0.621 4.971 4.350 0.001 0.000 0.320 49 T C -0.302 174.495 174.700 0.161 0.000 0.955 49 T CA -0.167 62.005 62.100 0.120 0.000 1.030 49 T CB 1.245 70.137 68.868 0.040 0.000 1.013 49 T HN 1.065 nan 8.240 nan 0.000 0.454 50 A N 3.769 126.725 122.820 0.226 0.000 2.305 50 A HA 0.887 5.207 4.320 0.001 0.000 0.322 50 A C -0.269 177.345 177.584 0.050 0.000 1.187 50 A CA -0.706 51.399 52.037 0.113 0.000 0.825 50 A CB 0.268 19.295 19.000 0.045 0.000 1.164 50 A HN 0.871 nan 8.150 nan 0.000 0.498 51 I N 4.047 124.592 120.570 -0.041 0.000 2.563 51 I HA 0.262 4.432 4.170 0.001 0.000 0.276 51 I C -2.389 173.551 176.117 -0.295 0.000 1.074 51 I CA -1.925 59.322 61.300 -0.088 0.000 1.124 51 I CB 1.837 39.846 38.000 0.016 0.000 1.225 51 I HN 0.449 nan 8.210 nan 0.000 0.482 52 P HA -0.036 nan 4.420 nan 0.000 0.264 52 P C -0.776 176.240 177.300 -0.473 0.000 1.183 52 P CA 0.286 62.860 63.100 -0.877 0.000 0.763 52 P CB 1.112 31.578 31.700 -2.058 0.000 0.807 53 D N 2.880 123.077 120.400 -0.339 0.000 2.458 53 D HA 0.230 4.871 4.640 0.001 0.000 0.258 53 D C 1.411 177.642 176.300 -0.116 0.000 1.134 53 D CA -0.427 53.410 54.000 -0.271 0.000 0.915 53 D CB -0.254 40.257 40.800 -0.481 0.000 1.028 53 D HN 0.180 nan 8.370 nan 0.000 0.508 54 I N 1.705 122.300 120.570 0.042 0.000 2.264 54 I HA -0.283 3.888 4.170 0.001 0.000 0.248 54 I C 2.306 178.512 176.117 0.148 0.000 1.111 54 I CA 0.953 62.394 61.300 0.235 0.000 1.382 54 I CB -0.195 37.935 38.000 0.217 0.000 1.060 54 I HN 0.415 nan 8.210 nan 0.000 0.418 55 A N 1.149 123.980 122.820 0.018 0.000 1.851 55 A HA -0.203 4.117 4.320 0.001 0.000 0.216 55 A C 2.268 179.750 177.584 -0.170 0.000 1.195 55 A CA 1.556 53.567 52.037 -0.042 0.000 0.622 55 A CB -0.449 18.521 19.000 -0.049 0.000 0.831 55 A HN 0.260 nan 8.150 nan 0.000 0.444 56 R N -1.146 119.231 120.500 -0.204 0.000 2.276 56 R HA 0.019 4.359 4.340 0.001 0.000 0.203 56 R C -0.308 175.748 176.300 -0.407 0.000 1.017 56 R CA 0.694 56.619 56.100 -0.292 0.000 1.010 56 R CB -1.086 29.086 30.300 -0.213 0.000 0.900 56 R HN 0.848 nan 8.270 nan 0.000 0.469 57 H N -0.533 118.159 119.070 -0.631 0.000 2.819 57 H HA -0.136 4.421 4.556 0.001 0.000 0.323 57 H C -0.659 173.775 175.328 -1.490 0.000 1.243 57 H CA 0.549 55.839 56.048 -1.263 0.000 1.163 57 H CB -1.134 28.188 29.762 -0.734 0.000 1.493 57 H HN 0.060 nan 8.280 nan 0.000 0.434 58 T N 1.063 114.900 114.554 -1.194 0.000 2.916 58 T HA 0.479 4.830 4.350 0.001 0.000 0.305 58 T C -0.932 173.563 174.700 -0.342 0.000 1.119 58 T CA -0.765 60.958 62.100 -0.627 0.000 1.008 58 T CB 2.135 70.758 68.868 -0.408 0.000 1.129 58 T HN 0.220 nan 8.240 nan 0.000 0.480 59 L N 3.784 124.974 121.223 -0.055 0.000 2.298 59 L HA 0.523 4.864 4.340 0.001 0.000 0.284 59 L C -0.721 176.124 176.870 -0.041 0.000 1.013 59 L CA -0.185 54.634 54.840 -0.036 0.000 0.824 59 L CB 0.528 42.672 42.059 0.142 0.000 1.221 59 L HN 0.739 nan 8.230 nan 0.000 0.418 60 H N 5.504 124.555 119.070 -0.031 0.000 2.502 60 H HA 0.603 5.159 4.556 0.001 0.000 0.327 60 H C -0.694 174.646 175.328 0.020 0.000 1.099 60 H CA -0.534 55.510 56.048 -0.007 0.000 1.323 60 H CB 1.358 31.095 29.762 -0.041 0.000 1.450 60 H HN 0.517 nan 8.280 nan 0.000 0.502 61 I N 2.744 123.439 120.570 0.208 0.000 2.512 61 I HA 0.125 4.296 4.170 0.001 0.000 0.287 61 I C -0.605 175.614 176.117 0.169 0.000 1.069 61 I CA -0.634 60.775 61.300 0.181 0.000 1.056 61 I CB 1.831 39.957 38.000 0.210 0.000 1.229 61 I HN 0.584 nan 8.210 nan 0.000 0.429 62 N N 6.341 125.101 118.700 0.099 0.000 2.466 62 N HA 0.712 5.453 4.740 0.001 0.000 0.294 62 N C -1.601 173.960 175.510 0.086 0.000 1.129 62 N CA -0.312 52.764 53.050 0.044 0.000 0.931 62 N CB 1.429 39.905 38.487 -0.017 0.000 1.193 62 N HN 0.522 nan 8.380 nan 0.000 0.500 63 L N 1.293 122.570 121.223 0.091 0.000 2.385 63 L HA 0.394 4.734 4.340 0.001 0.000 0.273 63 L C -0.187 176.741 176.870 0.097 0.000 0.990 63 L CA -1.012 53.901 54.840 0.121 0.000 0.821 63 L CB 1.864 44.066 42.059 0.239 0.000 1.279 63 L HN 0.621 nan 8.230 nan 0.000 0.412 64 S N 2.247 118.000 115.700 0.088 0.000 2.525 64 S HA 0.134 4.605 4.470 0.001 0.000 0.285 64 S C 1.386 176.106 174.600 0.200 0.000 1.283 64 S CA 0.128 58.439 58.200 0.184 0.000 1.072 64 S CB 1.307 64.648 63.200 0.236 0.000 0.867 64 S HN 0.752 nan 8.310 nan 0.000 0.492 65 A N 4.977 127.912 122.820 0.192 0.000 2.009 65 A HA -0.085 4.235 4.320 0.001 0.000 0.222 65 A C 2.131 179.813 177.584 0.163 0.000 1.175 65 A CA 2.067 54.193 52.037 0.148 0.000 0.651 65 A CB -1.537 17.533 19.000 0.117 0.000 0.815 65 A HN 1.235 nan 8.150 nan 0.000 0.459 66 G N -1.402 107.516 108.800 0.196 0.000 2.625 66 G HA2 0.131 4.092 3.960 0.001 0.000 0.214 66 G HA3 0.131 4.092 3.960 0.001 0.000 0.214 66 G C 1.062 176.108 174.900 0.243 0.000 1.132 66 G CA 0.786 46.011 45.100 0.209 0.000 0.782 66 G HN 0.486 nan 8.290 nan 0.000 0.538 67 L N -0.786 120.552 121.223 0.191 0.000 2.906 67 L HA 0.311 4.651 4.340 0.001 0.000 0.255 67 L C 1.962 178.878 176.870 0.077 0.000 1.166 67 L CA -0.064 54.862 54.840 0.144 0.000 0.977 67 L CB 0.704 42.842 42.059 0.132 0.000 1.313 67 L HN 0.038 nan 8.230 nan 0.000 0.549 68 E N 1.165 121.422 120.200 0.096 0.000 2.150 68 E HA -0.121 4.229 4.350 0.001 0.000 0.193 68 E C -0.723 175.873 176.600 -0.007 0.000 0.985 68 E CA 1.193 57.645 56.400 0.088 0.000 0.814 68 E CB -0.506 29.261 29.700 0.111 0.000 0.752 68 E HN 0.300 nan 8.360 nan 0.000 0.466 69 P HA -0.097 nan 4.420 nan 0.000 0.221 69 P C 0.116 177.213 177.300 -0.338 0.000 1.150 69 P CA 1.048 63.995 63.100 -0.256 0.000 0.800 69 P CB 0.218 31.631 31.700 -0.478 0.000 0.787 70 V N -4.912 114.800 119.914 -0.337 0.000 2.802 70 V HA 0.629 4.750 4.120 0.001 0.000 0.350 70 V C 1.302 177.324 176.094 -0.121 0.000 1.233 70 V CA -0.077 62.079 62.300 -0.239 0.000 1.337 70 V CB -0.443 31.230 31.823 -0.250 0.000 1.497 70 V HN -0.085 nan 8.190 nan 0.000 0.616 71 A N 1.517 124.271 122.820 -0.110 0.000 1.898 71 A HA 0.140 4.461 4.320 0.001 0.000 0.216 71 A C 2.409 179.868 177.584 -0.209 0.000 1.181 71 A CA 2.036 53.988 52.037 -0.143 0.000 0.620 71 A CB -0.577 18.310 19.000 -0.187 0.000 0.819 71 A HN 1.140 nan 8.150 nan 0.000 0.442 72 A N -0.231 122.479 122.820 -0.184 0.000 1.892 72 A HA -0.252 4.069 4.320 0.001 0.000 0.218 72 A C 2.039 179.569 177.584 -0.089 0.000 1.188 72 A CA 2.037 53.986 52.037 -0.148 0.000 0.631 72 A CB -0.633 18.305 19.000 -0.103 0.000 0.822 72 A HN 0.663 nan 8.150 nan 0.000 0.447 73 E N -0.986 119.176 120.200 -0.064 0.000 2.106 73 E HA -0.166 4.185 4.350 0.001 0.000 0.192 73 E C 1.992 178.585 176.600 -0.011 0.000 0.984 73 E CA 1.212 57.596 56.400 -0.027 0.000 0.806 73 E CB -0.268 29.424 29.700 -0.014 0.000 0.750 73 E HN 0.637 nan 8.360 nan 0.000 0.458 74 C N 0.384 119.672 119.300 -0.020 0.000 2.413 74 C HA -0.136 4.325 4.460 0.001 0.000 0.277 74 C C 2.561 177.564 174.990 0.021 0.000 1.228 74 C CA 0.626 59.652 59.018 0.014 0.000 1.731 74 C CB -1.017 26.735 27.740 0.020 0.000 2.042 74 C HN 0.500 nan 8.230 nan 0.000 0.468 75 L N 0.872 122.078 121.223 -0.029 0.000 2.081 75 L HA -0.222 4.119 4.340 0.001 0.000 0.212 75 L C 2.812 179.704 176.870 0.036 0.000 1.080 75 L CA 1.652 56.489 54.840 -0.005 0.000 0.754 75 L CB -0.720 41.283 42.059 -0.093 0.000 0.893 75 L HN 0.405 nan 8.230 nan 0.000 0.433 76 A N -0.020 122.809 122.820 0.015 0.000 1.898 76 A HA -0.204 4.117 4.320 0.001 0.000 0.216 76 A C 2.312 179.921 177.584 0.041 0.000 1.181 76 A CA 1.541 53.595 52.037 0.027 0.000 0.620 76 A CB -0.289 18.717 19.000 0.010 0.000 0.819 76 A HN 0.301 nan 8.150 nan 0.000 0.442 77 K N -1.084 119.341 120.400 0.040 0.000 2.147 77 K HA -0.064 4.256 4.320 0.001 0.000 0.205 77 K C 2.003 178.633 176.600 0.049 0.000 1.049 77 K CA 1.373 57.682 56.287 0.036 0.000 0.936 77 K CB -0.190 32.335 32.500 0.042 0.000 0.722 77 K HN 0.335 nan 8.250 nan 0.000 0.446 78 M N 0.504 120.171 119.600 0.112 0.000 2.156 78 M HA -0.098 4.382 4.480 0.001 0.000 0.264 78 M C 2.396 178.850 176.300 0.255 0.000 1.067 78 M CA 1.623 57.054 55.300 0.218 0.000 1.131 78 M CB -0.995 31.787 32.600 0.302 0.000 1.368 78 M HN 0.131 nan 8.290 nan 0.000 0.416 79 S N -0.086 115.727 115.700 0.189 0.000 2.399 79 S HA -0.104 4.366 4.470 0.001 0.000 0.231 79 S C 2.048 176.713 174.600 0.109 0.000 1.022 79 S CA 0.846 59.156 58.200 0.183 0.000 0.983 79 S CB -0.430 62.849 63.200 0.132 0.000 0.803 79 S HN 0.456 nan 8.310 nan 0.000 0.480 80 R N 0.055 120.579 120.500 0.040 0.000 2.093 80 R HA 0.197 4.537 4.340 0.001 0.000 0.224 80 R C 2.356 178.591 176.300 -0.109 0.000 1.101 80 R CA 1.028 57.114 56.100 -0.024 0.000 0.979 80 R CB -0.508 29.773 30.300 -0.032 0.000 0.877 80 R HN 0.427 nan 8.270 nan 0.000 0.441 81 L N -0.153 120.965 121.223 -0.175 0.000 2.056 81 L HA -0.065 4.275 4.340 0.001 0.000 0.207 81 L C 1.221 177.737 176.870 -0.591 0.000 1.078 81 L CA 1.812 56.388 54.840 -0.441 0.000 0.749 81 L CB -0.140 41.536 42.059 -0.639 0.000 0.901 81 L HN -0.007 nan 8.230 nan 0.000 0.433 82 F N -0.343 119.583 119.950 -0.040 0.000 2.727 82 F HA 0.206 4.734 4.527 0.001 0.000 0.302 82 F C 0.758 176.541 175.800 -0.029 0.000 1.097 82 F CA 0.047 58.034 58.000 -0.023 0.000 1.330 82 F CB -0.467 38.582 39.000 0.082 0.000 1.084 82 F HN 0.116 nan 8.300 nan 0.000 0.578 83 D N 0.619 121.051 120.400 0.054 0.000 2.699 83 D HA -0.203 4.437 4.640 0.001 0.000 0.239 83 D C 0.891 177.238 176.300 0.078 0.000 1.136 83 D CA 0.279 54.287 54.000 0.013 0.000 0.668 83 D CB -1.101 39.649 40.800 -0.083 0.000 1.060 83 D HN 0.297 nan 8.370 nan 0.000 0.429 84 L N -0.160 121.164 121.223 0.168 0.000 2.456 84 L HA -0.162 4.179 4.340 0.001 0.000 0.224 84 L C 2.479 179.447 176.870 0.162 0.000 1.148 84 L CA 1.346 56.322 54.840 0.227 0.000 0.825 84 L CB -0.375 41.845 42.059 0.269 0.000 0.937 84 L HN 0.367 nan 8.230 nan 0.000 0.450 85 Q N -0.724 119.133 119.800 0.096 0.000 2.269 85 Q HA -0.049 4.291 4.340 0.001 0.000 0.201 85 Q C 1.263 177.275 176.000 0.021 0.000 0.946 85 Q CA 0.285 56.128 55.803 0.066 0.000 0.877 85 Q CB -1.035 27.738 28.738 0.057 0.000 0.963 85 Q HN 0.303 nan 8.270 nan 0.000 0.472 86 C N 3.114 122.402 119.300 -0.021 0.000 2.419 86 C HA 0.020 4.480 4.460 0.001 0.000 0.398 86 C C 0.218 175.117 174.990 -0.151 0.000 1.498 86 C CA 0.001 58.936 59.018 -0.138 0.000 1.494 86 C CB -1.386 26.223 27.740 -0.218 0.000 2.485 86 C HN 0.577 nan 8.230 nan 0.000 0.608 87 N N 8.047 126.625 118.700 -0.203 0.000 2.699 87 N HA 0.234 4.975 4.740 0.001 0.000 0.232 87 N C -1.153 174.187 175.510 -0.283 0.000 1.027 87 N CA -1.667 51.284 53.050 -0.165 0.000 0.920 87 N CB 1.305 39.726 38.487 -0.110 0.000 1.148 87 N HN 0.535 nan 8.380 nan 0.000 0.509 88 P HA -0.212 nan 4.420 nan 0.000 0.217 88 P C 1.133 178.263 177.300 -0.283 0.000 1.148 88 P CA 1.035 63.920 63.100 -0.358 0.000 0.828 88 P CB 0.415 31.937 31.700 -0.297 0.000 0.783 89 Q N -0.116 119.572 119.800 -0.188 0.000 2.291 89 Q HA -0.114 4.227 4.340 0.001 0.000 0.206 89 Q C 2.064 177.977 176.000 -0.145 0.000 0.976 89 Q CA 1.050 56.772 55.803 -0.134 0.000 0.875 89 Q CB -0.275 28.415 28.738 -0.080 0.000 0.927 89 Q HN 0.322 nan 8.270 nan 0.000 0.450 90 I N -0.818 119.635 120.570 -0.195 0.000 2.385 90 I HA -0.180 3.991 4.170 0.001 0.000 0.244 90 I C 2.246 178.193 176.117 -0.284 0.000 1.089 90 I CA 0.310 61.508 61.300 -0.171 0.000 1.410 90 I CB -0.113 37.803 38.000 -0.140 0.000 1.117 90 I HN -0.045 nan 8.210 nan 0.000 0.429 91 V N 1.688 121.254 119.914 -0.580 0.000 2.255 91 V HA -0.293 3.828 4.120 0.001 0.000 0.247 91 V C 2.133 177.971 176.094 -0.426 0.000 1.051 91 V CA 2.024 63.821 62.300 -0.839 0.000 1.018 91 V CB -0.871 30.226 31.823 -1.209 0.000 0.641 91 V HN 0.457 nan 8.190 nan 0.000 0.445 92 N N 0.815 119.303 118.700 -0.353 0.000 2.223 92 N HA -0.111 4.630 4.740 0.001 0.000 0.185 92 N C 1.863 177.293 175.510 -0.133 0.000 1.016 92 N CA 1.545 54.453 53.050 -0.236 0.000 0.863 92 N CB -0.560 37.797 38.487 -0.217 0.000 0.983 92 N HN 0.558 nan 8.380 nan 0.000 0.429 93 G N 0.428 109.162 108.800 -0.109 0.000 2.443 93 G HA2 -0.088 3.873 3.960 0.001 0.000 0.219 93 G HA3 -0.088 3.873 3.960 0.001 0.000 0.219 93 G C 1.606 176.508 174.900 0.004 0.000 1.131 93 G CA 0.925 45.998 45.100 -0.044 0.000 0.775 93 G HN 0.436 nan 8.290 nan 0.000 0.547 94 A N 0.325 123.160 122.820 0.025 0.000 1.903 94 A HA 0.316 4.636 4.320 0.001 0.000 0.213 94 A C 2.229 179.902 177.584 0.149 0.000 1.185 94 A CA 0.652 52.772 52.037 0.138 0.000 0.628 94 A CB -0.166 19.033 19.000 0.331 0.000 0.830 94 A HN 0.311 nan 8.150 nan 0.000 0.446 95 L N -1.185 120.088 121.223 0.084 0.000 2.509 95 L HA 0.223 4.564 4.340 0.001 0.000 0.222 95 L C 1.950 178.862 176.870 0.071 0.000 1.123 95 L CA 0.359 55.266 54.840 0.112 0.000 0.856 95 L CB -0.721 41.303 42.059 -0.059 0.000 0.985 95 L HN 0.592 nan 8.230 nan 0.000 0.456 96 G N 0.913 109.723 108.800 0.016 0.000 2.620 96 G HA2 -0.438 3.522 3.960 0.001 0.000 0.315 96 G HA3 -0.438 3.522 3.960 0.001 0.000 0.315 96 G C 1.169 176.060 174.900 -0.015 0.000 1.179 96 G CA 0.799 45.905 45.100 0.011 0.000 0.971 96 G HN 0.251 nan 8.290 nan 0.000 0.544 97 R N -0.087 120.432 120.500 0.032 0.000 2.062 97 R HA 0.032 4.373 4.340 0.001 0.000 0.231 97 R C 2.846 179.148 176.300 0.003 0.000 1.136 97 R CA 1.955 58.075 56.100 0.033 0.000 0.948 97 R CB -0.631 29.721 30.300 0.086 0.000 0.845 97 R HN 0.599 nan 8.270 nan 0.000 0.430 98 L N 0.220 121.466 121.223 0.038 0.000 2.123 98 L HA -0.165 4.175 4.340 0.001 0.000 0.217 98 L C 1.583 178.240 176.870 -0.355 0.000 1.081 98 L CA 2.436 57.243 54.840 -0.055 0.000 0.772 98 L CB -0.697 41.301 42.059 -0.102 0.000 0.890 98 L HN 0.301 nan 8.230 nan 0.000 0.437 99 G N -2.665 105.834 108.800 -0.503 0.000 3.393 99 G HA2 0.324 4.285 3.960 0.001 0.000 0.255 99 G HA3 0.324 4.285 3.960 0.001 0.000 0.255 99 G C 1.333 176.054 174.900 -0.299 0.000 1.097 99 G CA 0.343 44.952 45.100 -0.818 0.000 0.780 99 G HN 0.591 nan 8.290 nan 0.000 0.540 100 A N 0.948 123.673 122.820 -0.157 0.000 1.933 100 A HA 0.301 4.622 4.320 0.001 0.000 0.218 100 A C 2.619 180.181 177.584 -0.037 0.000 1.175 100 A CA 2.024 54.017 52.037 -0.074 0.000 0.628 100 A CB -0.328 18.652 19.000 -0.033 0.000 0.814 100 A HN 0.637 nan 8.150 nan 0.000 0.444 101 A N -0.660 122.153 122.820 -0.011 0.000 2.016 101 A HA 0.083 4.404 4.320 0.001 0.000 0.217 101 A C 1.530 179.120 177.584 0.010 0.000 1.162 101 A CA 0.657 52.704 52.037 0.018 0.000 0.662 101 A CB -0.034 18.995 19.000 0.049 0.000 0.812 101 A HN 0.456 nan 8.150 nan 0.000 0.450 102 R N -0.257 120.255 120.500 0.020 0.000 2.835 102 R HA 0.186 4.527 4.340 0.001 0.000 0.290 102 R C -2.162 174.103 176.300 -0.058 0.000 1.410 102 R CA -1.388 54.680 56.100 -0.053 0.000 1.590 102 R CB 0.677 30.876 30.300 -0.169 0.000 1.288 102 R HN 0.289 nan 8.270 nan 0.000 0.637 103 P HA -0.149 nan 4.420 nan 0.000 0.223 103 P C 0.933 178.105 177.300 -0.213 0.000 1.144 103 P CA 1.246 64.269 63.100 -0.128 0.000 0.783 103 P CB 0.348 31.987 31.700 -0.101 0.000 0.771 104 G N -0.120 108.537 108.800 -0.237 0.000 3.141 104 G HA2 0.070 4.031 3.960 0.001 0.000 0.218 104 G HA3 0.070 4.031 3.960 0.001 0.000 0.218 104 G C 0.528 175.089 174.900 -0.565 0.000 1.170 104 G CA -0.203 44.696 45.100 -0.334 0.000 0.769 104 G HN 0.171 nan 8.290 nan 0.000 0.546 105 L N 1.220 122.076 121.223 -0.612 0.000 2.483 105 L HA 0.374 4.714 4.340 0.001 0.000 0.276 105 L C -0.278 176.147 176.870 -0.741 0.000 1.213 105 L CA 0.641 54.948 54.840 -0.889 0.000 0.843 105 L CB 0.530 41.955 42.059 -1.057 0.000 1.107 105 L HN 0.096 nan 8.230 nan 0.000 0.487 106 R N 3.324 123.402 120.500 -0.703 0.000 2.836 106 R HA 0.440 4.780 4.340 0.001 0.000 0.269 106 R C -1.317 174.813 176.300 -0.284 0.000 1.010 106 R CA -1.097 54.736 56.100 -0.445 0.000 0.930 106 R CB 1.455 31.359 30.300 -0.661 0.000 1.218 106 R HN 0.478 nan 8.270 nan 0.000 0.473 107 L N 3.454 124.541 121.223 -0.227 0.000 2.281 107 L HA 0.428 4.768 4.340 0.001 0.000 0.285 107 L C -2.296 174.385 176.870 -0.315 0.000 1.074 107 L CA -1.709 52.925 54.840 -0.343 0.000 0.817 107 L CB 0.815 42.598 42.059 -0.460 0.000 1.168 107 L HN 0.318 nan 8.230 nan 0.000 0.434 108 P HA 0.278 nan 4.420 nan 0.000 0.280 108 P C 0.015 177.111 177.300 -0.340 0.000 1.300 108 P CA -0.158 62.690 63.100 -0.420 0.000 0.785 108 P CB 0.924 32.210 31.700 -0.690 0.000 0.874 109 G N 2.441 111.044 108.800 -0.328 0.000 2.783 109 G HA2 0.491 4.452 3.960 0.001 0.000 0.182 109 G HA3 0.491 4.452 3.960 0.001 0.000 0.182 109 G C -0.394 174.341 174.900 -0.274 0.000 1.516 109 G CA -0.200 44.728 45.100 -0.286 0.000 1.079 109 G HN 0.659 nan 8.290 nan 0.000 0.573 110 C N -3.587 115.569 119.300 -0.240 0.000 3.291 110 C HA 0.675 5.136 4.460 0.001 0.000 0.316 110 C C 1.054 175.953 174.990 -0.152 0.000 1.391 110 C CA -0.485 58.411 59.018 -0.203 0.000 1.394 110 C CB 1.210 28.829 27.740 -0.201 0.000 1.744 110 C HN 0.478 nan 8.230 nan 0.000 0.461 111 V N 0.782 120.629 119.914 -0.112 0.000 3.174 111 V HA 0.179 4.299 4.120 0.001 0.000 0.254 111 V C 0.268 176.348 176.094 -0.024 0.000 1.120 111 V CA 2.287 64.557 62.300 -0.049 0.000 1.114 111 V CB -0.417 31.404 31.823 -0.003 0.000 0.756 111 V HN 0.994 nan 8.190 nan 0.000 0.467 112 D N -2.276 118.095 120.400 -0.049 0.000 2.931 112 D HA 0.473 5.113 4.640 0.001 0.000 0.215 112 D C 0.610 176.914 176.300 0.007 0.000 1.297 112 D CA 0.295 54.301 54.000 0.009 0.000 0.892 112 D CB 1.626 42.450 40.800 0.040 0.000 1.642 112 D HN -0.009 nan 8.370 nan 0.000 0.560 113 A N 3.164 126.031 122.820 0.079 0.000 1.978 113 A HA -0.097 4.223 4.320 0.001 0.000 0.220 113 A C 1.777 179.530 177.584 0.281 0.000 1.170 113 A CA 1.177 53.289 52.037 0.126 0.000 0.636 113 A CB -0.722 18.409 19.000 0.218 0.000 0.810 113 A HN 0.647 nan 8.150 nan 0.000 0.448 114 F N 0.847 120.867 119.950 0.117 0.000 2.084 114 F HA -0.128 4.399 4.527 0.001 0.000 0.296 114 F C 2.165 177.976 175.800 0.019 0.000 1.111 114 F CA 2.042 60.101 58.000 0.098 0.000 1.224 114 F CB -0.575 38.480 39.000 0.092 0.000 0.991 114 F HN 0.443 nan 8.300 nan 0.000 0.471 115 E N -0.203 119.837 120.200 -0.266 0.000 2.070 115 E HA -0.376 3.974 4.350 0.001 0.000 0.197 115 E C 2.218 178.502 176.600 -0.526 0.000 1.004 115 E CA 1.733 57.663 56.400 -0.784 0.000 0.805 115 E CB -0.381 28.729 29.700 -0.983 0.000 0.744 115 E HN 0.473 nan 8.360 nan 0.000 0.451 116 Q N -0.018 119.621 119.800 -0.269 0.000 2.226 116 Q HA -0.059 4.281 4.340 0.001 0.000 0.204 116 Q C 1.831 177.825 176.000 -0.010 0.000 0.975 116 Q CA 1.743 57.459 55.803 -0.145 0.000 0.866 116 Q CB -0.602 28.034 28.738 -0.171 0.000 0.915 116 Q HN 0.397 nan 8.270 nan 0.000 0.440 117 G N -0.751 108.057 108.800 0.015 0.000 2.414 117 G HA2 -0.188 3.772 3.960 0.001 0.000 0.215 117 G HA3 -0.188 3.772 3.960 0.001 0.000 0.215 117 G C 1.447 176.263 174.900 -0.140 0.000 1.188 117 G CA 0.828 45.867 45.100 -0.101 0.000 0.783 117 G HN 0.288 nan 8.290 nan 0.000 0.537 118 V N 0.951 120.709 119.914 -0.261 0.000 2.252 118 V HA -0.254 3.867 4.120 0.001 0.000 0.249 118 V C 2.987 179.089 176.094 0.014 0.000 1.056 118 V CA 2.272 64.488 62.300 -0.141 0.000 1.022 118 V CB -0.496 31.263 31.823 -0.107 0.000 0.641 118 V HN 0.335 nan 8.190 nan 0.000 0.445 119 R N -0.301 120.216 120.500 0.028 0.000 2.105 119 R HA -0.171 4.169 4.340 0.001 0.000 0.239 119 R C 2.382 178.791 176.300 0.182 0.000 1.135 119 R CA 1.488 57.651 56.100 0.105 0.000 0.967 119 R CB -0.589 29.751 30.300 0.066 0.000 0.861 119 R HN 0.579 nan 8.270 nan 0.000 0.442 120 A N 1.342 124.284 122.820 0.204 0.000 1.855 120 A HA -0.136 4.184 4.320 0.001 0.000 0.215 120 A C 2.162 179.930 177.584 0.307 0.000 1.191 120 A CA 1.090 53.348 52.037 0.368 0.000 0.613 120 A CB -0.465 18.717 19.000 0.303 0.000 0.829 120 A HN 0.154 nan 8.150 nan 0.000 0.442 121 I N -0.050 120.623 120.570 0.172 0.000 2.099 121 I HA -0.272 3.899 4.170 0.001 0.000 0.239 121 I C 2.060 178.240 176.117 0.105 0.000 1.066 121 I CA 1.393 62.772 61.300 0.131 0.000 1.324 121 I CB -0.355 37.682 38.000 0.062 0.000 1.037 121 I HN 0.275 nan 8.210 nan 0.000 0.401 122 L N 0.453 121.726 121.223 0.083 0.000 2.642 122 L HA -0.106 4.234 4.340 0.001 0.000 0.236 122 L C 2.110 179.010 176.870 0.052 0.000 1.169 122 L CA 0.755 55.628 54.840 0.055 0.000 0.851 122 L CB -0.867 41.225 42.059 0.056 0.000 0.968 122 L HN 0.334 nan 8.230 nan 0.000 0.453 123 G N -1.328 107.532 108.800 0.100 0.000 2.986 123 G HA2 0.017 3.978 3.960 0.001 0.000 0.213 123 G HA3 0.017 3.978 3.960 0.001 0.000 0.213 123 G C 0.583 175.459 174.900 -0.040 0.000 1.156 123 G CA -0.363 44.777 45.100 0.067 0.000 0.763 123 G HN 0.294 nan 8.290 nan 0.000 0.547 124 Q N -0.060 119.724 119.800 -0.026 0.000 2.274 124 Q HA 0.283 4.623 4.340 0.001 0.000 0.280 124 Q C 0.540 176.402 176.000 -0.229 0.000 1.047 124 Q CA -0.254 55.445 55.803 -0.173 0.000 0.907 124 Q CB 0.909 29.614 28.738 -0.055 0.000 1.171 124 Q HN 0.175 nan 8.270 nan 0.000 0.381 125 L N 2.466 123.471 121.223 -0.363 0.000 3.839 125 L HA -0.242 4.098 4.340 0.001 0.000 0.416 125 L C -0.993 175.724 176.870 -0.256 0.000 1.195 125 L CA 1.168 55.814 54.840 -0.322 0.000 0.946 125 L CB -1.074 40.843 42.059 -0.237 0.000 1.891 125 L HN 0.465 nan 8.230 nan 0.000 0.963 126 V N -3.833 115.937 119.914 -0.241 0.000 3.188 126 V HA 0.901 5.022 4.120 0.001 0.000 0.305 126 V C 0.462 176.455 176.094 -0.168 0.000 1.232 126 V CA -0.307 61.887 62.300 -0.177 0.000 1.043 126 V CB 1.695 33.446 31.823 -0.119 0.000 1.068 126 V HN 0.688 nan 8.190 nan 0.000 0.439 127 S N 1.116 116.737 115.700 -0.132 0.000 2.580 127 S HA 0.290 4.761 4.470 0.001 0.000 0.266 127 S C 1.049 175.582 174.600 -0.111 0.000 1.354 127 S CA 0.360 58.490 58.200 -0.116 0.000 1.008 127 S CB 1.224 64.370 63.200 -0.090 0.000 0.898 127 S HN 1.233 nan 8.310 nan 0.000 0.555 128 V N 2.248 122.089 119.914 -0.122 0.000 2.237 128 V HA -0.144 3.976 4.120 0.001 0.000 0.245 128 V C 3.062 179.102 176.094 -0.090 0.000 1.046 128 V CA 2.357 64.583 62.300 -0.124 0.000 1.007 128 V CB -1.873 29.849 31.823 -0.169 0.000 0.638 128 V HN 1.050 nan 8.190 nan 0.000 0.445 129 A N -0.733 122.036 122.820 -0.084 0.000 1.917 129 A HA -0.317 4.004 4.320 0.001 0.000 0.219 129 A C 2.240 179.796 177.584 -0.048 0.000 1.182 129 A CA 2.600 54.601 52.037 -0.061 0.000 0.633 129 A CB -0.566 18.400 19.000 -0.057 0.000 0.819 129 A HN 0.515 nan 8.150 nan 0.000 0.448 130 M N -0.765 118.803 119.600 -0.054 0.000 2.115 130 M HA -0.222 4.259 4.480 0.001 0.000 0.258 130 M C 2.597 178.877 176.300 -0.034 0.000 1.071 130 M CA 1.887 57.159 55.300 -0.046 0.000 1.100 130 M CB -0.504 32.059 32.600 -0.060 0.000 1.292 130 M HN 0.474 nan 8.290 nan 0.000 0.415 131 A N 0.091 122.888 122.820 -0.038 0.000 1.948 131 A HA -0.125 4.195 4.320 0.001 0.000 0.220 131 A C 2.165 179.752 177.584 0.006 0.000 1.177 131 A CA 2.007 54.035 52.037 -0.015 0.000 0.636 131 A CB -1.068 17.924 19.000 -0.014 0.000 0.815 131 A HN 0.600 nan 8.150 nan 0.000 0.449 132 A N -2.080 120.737 122.820 -0.004 0.000 2.239 132 A HA 0.134 4.455 4.320 0.001 0.000 0.209 132 A C 1.855 179.448 177.584 0.014 0.000 1.171 132 A CA 1.744 53.788 52.037 0.012 0.000 0.768 132 A CB -0.200 18.796 19.000 -0.007 0.000 0.790 132 A HN 0.384 nan 8.150 nan 0.000 0.478 133 K N -1.096 119.307 120.400 0.004 0.000 2.367 133 K HA 0.365 4.686 4.320 0.001 0.000 0.198 133 K C 1.591 178.196 176.600 0.009 0.000 1.132 133 K CA 0.154 56.443 56.287 0.004 0.000 0.941 133 K CB -0.302 32.193 32.500 -0.007 0.000 1.052 133 K HN 0.347 nan 8.250 nan 0.000 0.507 134 L N 0.735 121.962 121.223 0.006 0.000 1.955 134 L HA -0.254 4.087 4.340 0.001 0.000 0.213 134 L C 1.591 178.472 176.870 0.019 0.000 1.072 134 L CA 1.956 56.802 54.840 0.009 0.000 0.755 134 L CB -0.586 41.476 42.059 0.004 0.000 0.888 134 L HN 0.239 nan 8.230 nan 0.000 0.432 135 T N 0.173 114.747 114.554 0.033 0.000 2.597 135 T HA -0.317 4.034 4.350 0.001 0.000 0.267 135 T C 1.838 176.557 174.700 0.030 0.000 1.053 135 T CA 1.786 63.916 62.100 0.050 0.000 1.165 135 T CB -0.565 68.370 68.868 0.112 0.000 0.863 135 T HN 0.598 nan 8.240 nan 0.000 0.427 136 A N 1.978 124.823 122.820 0.042 0.000 2.009 136 A HA -0.258 4.063 4.320 0.001 0.000 0.222 136 A C 2.351 179.945 177.584 0.017 0.000 1.175 136 A CA 1.652 53.709 52.037 0.034 0.000 0.651 136 A CB -0.471 18.548 19.000 0.031 0.000 0.815 136 A HN 0.338 nan 8.150 nan 0.000 0.459 137 R N -0.706 119.804 120.500 0.017 0.000 2.061 137 R HA -0.070 4.271 4.340 0.001 0.000 0.230 137 R C 2.187 178.510 176.300 0.038 0.000 1.140 137 R CA 1.465 57.578 56.100 0.023 0.000 0.940 137 R CB -1.476 28.840 30.300 0.026 0.000 0.839 137 R HN 0.427 nan 8.270 nan 0.000 0.429 138 V N 1.887 121.819 119.914 0.030 0.000 2.278 138 V HA -0.288 3.833 4.120 0.001 0.000 0.251 138 V C 2.597 178.696 176.094 0.008 0.000 1.062 138 V CA 2.160 64.487 62.300 0.044 0.000 1.038 138 V CB -1.036 30.739 31.823 -0.080 0.000 0.646 138 V HN 0.393 nan 8.190 nan 0.000 0.447 139 A N -0.278 122.474 122.820 -0.114 0.000 2.019 139 A HA -0.259 4.061 4.320 0.001 0.000 0.219 139 A C 2.184 179.755 177.584 -0.022 0.000 1.164 139 A CA 2.003 53.949 52.037 -0.152 0.000 0.644 139 A CB -0.437 18.485 19.000 -0.129 0.000 0.805 139 A HN 0.637 nan 8.150 nan 0.000 0.449 140 Q N -0.672 119.132 119.800 0.006 0.000 2.096 140 Q HA -0.021 4.320 4.340 0.001 0.000 0.197 140 Q C 1.729 177.726 176.000 -0.005 0.000 0.964 140 Q CA 1.695 57.503 55.803 0.009 0.000 0.838 140 Q CB -0.438 28.305 28.738 0.007 0.000 0.906 140 Q HN 0.438 nan 8.270 nan 0.000 0.444 141 L N -0.854 120.373 121.223 0.007 0.000 2.162 141 L HA 0.116 4.457 4.340 0.001 0.000 0.205 141 L C 0.778 177.500 176.870 -0.247 0.000 1.086 141 L CA 1.480 56.249 54.840 -0.117 0.000 0.778 141 L CB -0.051 41.925 42.059 -0.137 0.000 0.928 141 L HN 0.332 nan 8.230 nan 0.000 0.446 142 Y N -0.880 119.389 120.300 -0.051 0.000 2.636 142 Y HA 0.498 5.049 4.550 0.001 0.000 0.260 142 Y C 1.086 176.961 175.900 -0.041 0.000 1.177 142 Y CA -0.320 57.756 58.100 -0.040 0.000 1.209 142 Y CB 0.114 38.548 38.460 -0.043 0.000 1.166 142 Y HN 0.090 nan 8.280 nan 0.000 0.531 143 G N 0.326 109.172 108.800 0.075 0.000 2.412 143 G HA2 0.375 4.336 3.960 0.001 0.000 0.318 143 G HA3 0.375 4.336 3.960 0.001 0.000 0.318 143 G C -1.067 173.871 174.900 0.064 0.000 1.146 143 G CA -0.493 44.642 45.100 0.058 0.000 0.882 143 G HN 0.135 nan 8.290 nan 0.000 0.501 144 E N 0.670 120.921 120.200 0.085 0.000 2.044 144 E HA 0.238 4.588 4.350 0.001 0.000 0.282 144 E C 0.723 177.379 176.600 0.093 0.000 1.031 144 E CA -0.326 56.122 56.400 0.080 0.000 0.824 144 E CB 0.238 29.990 29.700 0.087 0.000 1.076 144 E HN 0.384 nan 8.360 nan 0.000 0.395 145 R N 2.706 123.252 120.500 0.078 0.000 2.827 145 R HA 0.243 4.584 4.340 0.001 0.000 0.269 145 R C 0.003 176.368 176.300 0.108 0.000 1.048 145 R CA -0.149 56.008 56.100 0.095 0.000 1.173 145 R CB 0.439 30.779 30.300 0.067 0.000 1.070 145 R HN 0.458 nan 8.270 nan 0.000 0.498 146 L N 0.842 122.153 121.223 0.146 0.000 2.344 146 L HA 0.203 4.543 4.340 0.001 0.000 0.272 146 L C 0.525 177.451 176.870 0.092 0.000 1.035 146 L CA -0.562 54.369 54.840 0.151 0.000 0.807 146 L CB 1.482 43.701 42.059 0.268 0.000 1.237 146 L HN 0.627 nan 8.230 nan 0.000 0.442 147 D N -0.130 120.291 120.400 0.035 0.000 2.324 147 D HA -0.094 4.547 4.640 0.001 0.000 0.212 147 D C 1.199 177.429 176.300 -0.116 0.000 0.984 147 D CA 0.670 54.657 54.000 -0.022 0.000 0.885 147 D CB 0.172 40.956 40.800 -0.027 0.000 0.996 147 D HN 0.561 nan 8.370 nan 0.000 0.505 148 D N 0.293 120.571 120.400 -0.203 0.000 2.219 148 D HA -0.143 4.497 4.640 0.001 0.000 0.205 148 D C 0.142 175.771 176.300 -1.119 0.000 0.970 148 D CA 0.574 54.197 54.000 -0.629 0.000 0.851 148 D CB -0.225 40.202 40.800 -0.621 0.000 0.943 148 D HN 0.245 nan 8.370 nan 0.000 0.488 149 F N 0.084 120.096 119.950 0.103 0.000 3.167 149 F HA 0.232 4.760 4.527 0.001 0.000 0.389 149 F C -1.912 173.964 175.800 0.128 0.000 1.233 149 F CA -1.875 56.209 58.000 0.139 0.000 1.238 149 F CB 1.646 40.791 39.000 0.243 0.000 1.971 149 F HN -0.287 nan 8.300 nan 0.000 0.651 150 P HA -0.213 nan 4.420 nan 0.000 0.218 150 P C 1.013 178.371 177.300 0.096 0.000 1.146 150 P CA 1.623 64.787 63.100 0.106 0.000 0.813 150 P CB 0.481 32.211 31.700 0.049 0.000 0.778 151 E N -0.693 119.554 120.200 0.078 0.000 2.160 151 E HA -0.151 4.199 4.350 0.001 0.000 0.195 151 E C 0.735 177.233 176.600 -0.169 0.000 0.991 151 E CA 1.059 57.412 56.400 -0.078 0.000 0.810 151 E CB -0.666 28.933 29.700 -0.168 0.000 0.742 151 E HN 0.439 nan 8.360 nan 0.000 0.466 152 Y N -0.572 119.797 120.300 0.115 0.000 2.480 152 Y HA 0.549 5.100 4.550 0.001 0.000 0.323 152 Y C 0.402 176.361 175.900 0.098 0.000 1.267 152 Y CA -0.824 57.333 58.100 0.095 0.000 1.336 152 Y CB 1.319 39.835 38.460 0.094 0.000 1.361 152 Y HN -0.167 nan 8.280 nan 0.000 0.518 153 I N 0.364 121.116 120.570 0.303 0.000 2.680 153 I HA 0.359 4.530 4.170 0.001 0.000 0.291 153 I C -1.395 174.839 176.117 0.196 0.000 1.244 153 I CA -0.521 60.898 61.300 0.198 0.000 1.042 153 I CB 0.880 38.957 38.000 0.128 0.000 1.277 153 I HN 0.589 nan 8.210 nan 0.000 0.423 154 C N 6.021 125.427 119.300 0.176 0.000 2.644 154 C HA 0.229 4.690 4.460 0.001 0.000 0.417 154 C C 0.386 175.504 174.990 0.214 0.000 1.304 154 C CA -0.223 58.913 59.018 0.197 0.000 2.035 154 C CB -0.237 27.610 27.740 0.178 0.000 2.673 154 C HN 0.599 nan 8.230 nan 0.000 0.602 155 F N 4.016 124.044 119.950 0.130 0.000 2.553 155 F HA 0.229 4.757 4.527 0.001 0.000 0.356 155 F C -1.708 174.190 175.800 0.163 0.000 1.142 155 F CA -1.231 56.850 58.000 0.136 0.000 1.322 155 F CB 0.294 39.373 39.000 0.131 0.000 1.126 155 F HN 0.448 nan 8.300 nan 0.000 0.599 156 P HA 0.013 nan 4.420 nan 0.000 0.260 156 P C -0.659 176.843 177.300 0.336 0.000 1.185 156 P CA 0.118 63.245 63.100 0.045 0.000 0.763 156 P CB 0.177 31.794 31.700 -0.138 0.000 0.776 157 T N 2.118 116.824 114.554 0.253 0.000 2.766 157 T HA 0.182 4.533 4.350 0.001 0.000 0.295 157 T C -1.766 173.004 174.700 0.117 0.000 1.024 157 T CA -1.564 60.661 62.100 0.209 0.000 1.018 157 T CB 0.133 69.065 68.868 0.106 0.000 1.002 157 T HN 0.134 nan 8.240 nan 0.000 0.532 158 P HA -0.089 nan 4.420 nan 0.000 0.221 158 P C 1.794 179.022 177.300 -0.120 0.000 1.150 158 P CA 0.744 63.623 63.100 -0.368 0.000 0.800 158 P CB 0.024 31.267 31.700 -0.763 0.000 0.787 159 Q N -0.517 119.246 119.800 -0.062 0.000 2.187 159 Q HA -0.085 4.255 4.340 0.001 0.000 0.199 159 Q C 2.058 178.079 176.000 0.035 0.000 0.957 159 Q CA 1.200 56.993 55.803 -0.017 0.000 0.857 159 Q CB -0.796 27.936 28.738 -0.009 0.000 0.929 159 Q HN 0.170 nan 8.270 nan 0.000 0.453 160 R N 0.606 121.150 120.500 0.073 0.000 2.153 160 R HA 0.043 4.384 4.340 0.001 0.000 0.218 160 R C 1.806 178.218 176.300 0.187 0.000 1.072 160 R CA 0.558 56.743 56.100 0.142 0.000 0.990 160 R CB -0.261 30.139 30.300 0.167 0.000 0.889 160 R HN 0.248 nan 8.270 nan 0.000 0.452 161 L N -0.588 120.692 121.223 0.094 0.000 2.416 161 L HA 0.382 4.722 4.340 0.001 0.000 0.216 161 L C 1.821 178.699 176.870 0.013 0.000 1.098 161 L CA 1.159 55.988 54.840 -0.017 0.000 0.840 161 L CB -0.111 41.966 42.059 0.029 0.000 0.981 161 L HN 0.206 nan 8.230 nan 0.000 0.462 162 A N -0.245 122.592 122.820 0.028 0.000 1.898 162 A HA 0.109 4.429 4.320 0.001 0.000 0.216 162 A C 1.707 179.304 177.584 0.023 0.000 1.181 162 A CA 1.162 53.203 52.037 0.008 0.000 0.620 162 A CB -0.727 18.259 19.000 -0.024 0.000 0.819 162 A HN 0.346 nan 8.150 nan 0.000 0.442 163 A N -0.388 122.460 122.820 0.046 0.000 3.260 163 A HA 0.668 4.989 4.320 0.001 0.000 0.268 163 A C 0.348 177.996 177.584 0.105 0.000 1.491 163 A CA 0.347 52.419 52.037 0.058 0.000 1.181 163 A CB -1.078 17.951 19.000 0.048 0.000 1.137 163 A HN 0.970 nan 8.150 nan 0.000 0.642 164 A N 0.182 123.068 122.820 0.110 0.000 2.380 164 A HA 0.639 4.959 4.320 0.001 0.000 0.315 164 A C -0.839 176.819 177.584 0.124 0.000 1.101 164 A CA -0.572 51.581 52.037 0.193 0.000 0.771 164 A CB 0.851 19.954 19.000 0.172 0.000 1.287 164 A HN 0.376 nan 8.150 nan 0.000 0.436 165 D N 1.910 122.397 120.400 0.144 0.000 2.317 165 D HA 0.393 5.033 4.640 0.001 0.000 0.252 165 D C -1.686 174.664 176.300 0.084 0.000 1.174 165 D CA -1.694 52.360 54.000 0.090 0.000 0.866 165 D CB 1.270 42.114 40.800 0.073 0.000 1.127 165 D HN 0.093 nan 8.370 nan 0.000 0.467 166 P HA -0.216 nan 4.420 nan 0.000 0.217 166 P C 1.069 178.395 177.300 0.043 0.000 1.158 166 P CA 1.328 64.452 63.100 0.039 0.000 0.887 166 P CB 0.303 32.020 31.700 0.027 0.000 0.792 167 Q N -0.974 118.851 119.800 0.041 0.000 2.084 167 Q HA -0.076 4.265 4.340 0.001 0.000 0.202 167 Q C 2.231 178.261 176.000 0.050 0.000 0.978 167 Q CA 1.858 57.682 55.803 0.036 0.000 0.844 167 Q CB -1.442 27.312 28.738 0.027 0.000 0.898 167 Q HN 0.139 nan 8.270 nan 0.000 0.426 168 A N -0.017 122.846 122.820 0.072 0.000 1.917 168 A HA -0.198 4.122 4.320 0.001 0.000 0.219 168 A C 2.040 179.706 177.584 0.135 0.000 1.182 168 A CA 1.507 53.603 52.037 0.098 0.000 0.633 168 A CB -0.752 18.330 19.000 0.136 0.000 0.819 168 A HN 0.380 nan 8.150 nan 0.000 0.448 169 L N -0.930 120.376 121.223 0.137 0.000 2.007 169 L HA -0.152 4.188 4.340 0.001 0.000 0.205 169 L C 2.577 179.482 176.870 0.058 0.000 1.073 169 L CA 1.804 56.706 54.840 0.103 0.000 0.744 169 L CB -0.547 41.529 42.059 0.028 0.000 0.898 169 L HN 0.463 nan 8.230 nan 0.000 0.435 170 K N 0.831 121.254 120.400 0.039 0.000 2.107 170 K HA -0.276 4.045 4.320 0.001 0.000 0.211 170 K C 1.888 178.502 176.600 0.022 0.000 1.049 170 K CA 1.838 58.139 56.287 0.023 0.000 0.927 170 K CB -0.235 32.276 32.500 0.018 0.000 0.714 170 K HN 0.308 nan 8.250 nan 0.000 0.452 171 A N 0.597 123.434 122.820 0.029 0.000 2.259 171 A HA -0.050 4.271 4.320 0.001 0.000 0.212 171 A C 1.695 179.293 177.584 0.022 0.000 1.178 171 A CA 0.942 52.992 52.037 0.023 0.000 0.734 171 A CB -0.340 18.674 19.000 0.023 0.000 0.774 171 A HN 0.385 nan 8.150 nan 0.000 0.481 172 L N -1.491 119.751 121.223 0.030 0.000 2.640 172 L HA 0.299 4.639 4.340 0.001 0.000 0.230 172 L C 1.039 177.918 176.870 0.014 0.000 1.123 172 L CA 0.508 55.364 54.840 0.027 0.000 0.900 172 L CB 0.161 42.248 42.059 0.047 0.000 1.146 172 L HN 0.528 nan 8.230 nan 0.000 0.484 173 G N 1.836 110.642 108.800 0.009 0.000 3.035 173 G HA2 -0.072 3.889 3.960 0.001 0.000 0.214 173 G HA3 -0.072 3.889 3.960 0.001 0.000 0.214 173 G C -0.520 174.377 174.900 -0.005 0.000 1.063 173 G CA -0.093 45.006 45.100 -0.001 0.000 1.109 173 G HN 0.204 nan 8.290 nan 0.000 0.563 174 M N -1.504 118.093 119.600 -0.005 0.000 2.484 174 M HA 0.620 5.100 4.480 0.001 0.000 0.292 174 M C -3.194 173.101 176.300 -0.007 0.000 1.123 174 M CA -1.814 53.481 55.300 -0.009 0.000 0.910 174 M CB 0.888 33.485 32.600 -0.005 0.000 1.782 174 M HN -0.022 nan 8.290 nan 0.000 0.512 175 P HA -0.002 nan 4.420 nan 0.000 0.270 175 P C 0.467 177.765 177.300 -0.004 0.000 1.216 175 P CA -0.398 62.696 63.100 -0.010 0.000 0.788 175 P CB 0.477 32.168 31.700 -0.015 0.000 0.883 176 L N 1.599 122.821 121.223 -0.002 0.000 2.056 176 L HA -0.146 4.195 4.340 0.001 0.000 0.207 176 L C 1.858 178.730 176.870 0.003 0.000 1.078 176 L CA 1.921 56.763 54.840 0.003 0.000 0.749 176 L CB -0.766 41.295 42.059 0.004 0.000 0.901 176 L HN 0.125 nan 8.230 nan 0.000 0.433 177 K N 0.018 120.418 120.400 -0.000 0.000 2.074 177 K HA -0.259 4.061 4.320 0.001 0.000 0.209 177 K C 2.295 178.898 176.600 0.005 0.000 1.048 177 K CA 1.912 58.199 56.287 0.000 0.000 0.926 177 K CB -0.569 31.929 32.500 -0.003 0.000 0.713 177 K HN 0.365 nan 8.250 nan 0.000 0.444 178 R N 0.592 121.094 120.500 0.003 0.000 2.091 178 R HA -0.109 4.231 4.340 0.001 0.000 0.238 178 R C 2.224 178.529 176.300 0.008 0.000 1.136 178 R CA 1.568 57.672 56.100 0.007 0.000 0.959 178 R CB -0.294 30.006 30.300 0.001 0.000 0.856 178 R HN 0.230 nan 8.270 nan 0.000 0.437 179 A N 0.604 123.427 122.820 0.004 0.000 1.930 179 A HA -0.168 4.152 4.320 0.001 0.000 0.217 179 A C 1.878 179.467 177.584 0.008 0.000 1.175 179 A CA 1.583 53.620 52.037 0.000 0.000 0.627 179 A CB -0.398 18.606 19.000 0.006 0.000 0.815 179 A HN 0.509 nan 8.150 nan 0.000 0.443 180 E N -0.141 120.068 120.200 0.015 0.000 2.051 180 E HA -0.118 4.232 4.350 0.001 0.000 0.192 180 E C 2.351 178.977 176.600 0.044 0.000 0.991 180 E CA 0.935 57.349 56.400 0.024 0.000 0.799 180 E CB -0.322 29.386 29.700 0.014 0.000 0.748 180 E HN 0.611 nan 8.360 nan 0.000 0.449 181 A N 1.426 124.269 122.820 0.039 0.000 1.908 181 A HA -0.189 4.131 4.320 0.001 0.000 0.218 181 A C 2.209 179.853 177.584 0.100 0.000 1.181 181 A CA 1.204 53.281 52.037 0.066 0.000 0.627 181 A CB -0.699 18.330 19.000 0.048 0.000 0.818 181 A HN 0.146 nan 8.150 nan 0.000 0.445 182 L N -1.032 120.226 121.223 0.058 0.000 2.141 182 L HA -0.126 4.214 4.340 0.001 0.000 0.209 182 L C 2.465 179.387 176.870 0.086 0.000 1.094 182 L CA 0.956 55.827 54.840 0.052 0.000 0.763 182 L CB -0.453 41.601 42.059 -0.008 0.000 0.908 182 L HN 0.382 nan 8.230 nan 0.000 0.437 183 I N -0.828 119.779 120.570 0.062 0.000 2.252 183 I HA -0.317 3.853 4.170 0.001 0.000 0.245 183 I C 2.600 178.752 176.117 0.058 0.000 1.102 183 I CA 1.164 62.494 61.300 0.050 0.000 1.385 183 I CB -0.102 37.919 38.000 0.034 0.000 1.064 183 I HN 0.293 nan 8.210 nan 0.000 0.414 184 H N 0.800 119.861 119.070 -0.014 0.000 2.256 184 H HA -0.251 4.306 4.556 0.001 0.000 0.299 184 H C 2.045 177.348 175.328 -0.042 0.000 1.071 184 H CA 2.285 58.289 56.048 -0.074 0.000 1.280 184 H CB -0.406 29.281 29.762 -0.124 0.000 1.370 184 H HN 0.149 nan 8.280 nan 0.000 0.490 185 L N 0.740 122.044 121.223 0.137 0.000 2.054 185 L HA -0.291 4.049 4.340 0.001 0.000 0.220 185 L C 2.474 179.492 176.870 0.248 0.000 1.081 185 L CA 2.497 57.467 54.840 0.217 0.000 0.780 185 L CB -1.326 40.880 42.059 0.244 0.000 0.893 185 L HN 0.483 nan 8.230 nan 0.000 0.438 186 A N -0.996 122.000 122.820 0.293 0.000 1.978 186 A HA -0.276 4.044 4.320 0.001 0.000 0.220 186 A C 2.177 179.714 177.584 -0.078 0.000 1.170 186 A CA 2.202 54.353 52.037 0.189 0.000 0.636 186 A CB -0.965 18.141 19.000 0.175 0.000 0.810 186 A HN 0.761 nan 8.150 nan 0.000 0.448 187 N N -0.251 118.375 118.700 -0.123 0.000 2.109 187 N HA -0.081 4.659 4.740 0.001 0.000 0.188 187 N C 2.058 177.456 175.510 -0.186 0.000 1.034 187 N CA 0.986 53.926 53.050 -0.183 0.000 0.846 187 N CB -0.218 38.116 38.487 -0.255 0.000 1.010 187 N HN 0.464 nan 8.380 nan 0.000 0.425 188 A N 1.236 123.908 122.820 -0.246 0.000 1.986 188 A HA -0.085 4.236 4.320 0.001 0.000 0.220 188 A C 2.157 179.744 177.584 0.005 0.000 1.171 188 A CA 1.760 53.736 52.037 -0.102 0.000 0.640 188 A CB -0.601 18.413 19.000 0.023 0.000 0.811 188 A HN 0.395 nan 8.150 nan 0.000 0.451 189 A N -1.182 121.624 122.820 -0.023 0.000 2.209 189 A HA 0.273 4.594 4.320 0.001 0.000 0.212 189 A C 1.886 179.393 177.584 -0.128 0.000 1.158 189 A CA 0.982 52.972 52.037 -0.079 0.000 0.742 189 A CB -0.332 18.483 19.000 -0.308 0.000 0.790 189 A HN 0.477 nan 8.150 nan 0.000 0.472 190 L N -1.052 120.104 121.223 -0.113 0.000 2.470 190 L HA 0.073 4.413 4.340 0.001 0.000 0.219 190 L C 1.513 178.354 176.870 -0.049 0.000 1.071 190 L CA 0.817 55.602 54.840 -0.091 0.000 0.850 190 L CB 0.078 42.080 42.059 -0.094 0.000 1.040 190 L HN 0.618 nan 8.230 nan 0.000 0.475 191 E N -0.185 119.992 120.200 -0.038 0.000 2.609 191 E HA 0.234 4.584 4.350 0.001 0.000 0.208 191 E C 0.720 177.327 176.600 0.013 0.000 1.013 191 E CA 0.039 56.430 56.400 -0.015 0.000 1.093 191 E CB 0.389 30.075 29.700 -0.023 0.000 1.129 191 E HN 0.148 nan 8.360 nan 0.000 0.450 192 G N 1.218 110.031 108.800 0.023 0.000 2.393 192 G HA2 -0.312 3.649 3.960 0.001 0.000 0.299 192 G HA3 -0.312 3.649 3.960 0.001 0.000 0.299 192 G C 0.508 175.460 174.900 0.087 0.000 0.990 192 G CA 1.022 46.154 45.100 0.054 0.000 1.118 192 G HN 0.382 nan 8.290 nan 0.000 0.513 193 T N -0.790 113.838 114.554 0.122 0.000 2.990 193 T HA 0.200 4.550 4.350 0.001 0.000 0.249 193 T C 0.942 175.811 174.700 0.282 0.000 1.039 193 T CA 0.399 62.618 62.100 0.197 0.000 1.036 193 T CB 0.263 69.256 68.868 0.209 0.000 0.994 193 T HN 0.411 nan 8.240 nan 0.000 0.489 194 L N 3.993 125.377 121.223 0.270 0.000 2.283 194 L HA 0.420 4.760 4.340 0.001 0.000 0.287 194 L C -2.773 174.284 176.870 0.312 0.000 1.073 194 L CA -2.418 52.604 54.840 0.303 0.000 0.822 194 L CB 0.443 42.687 42.059 0.308 0.000 1.186 194 L HN -0.208 nan 8.230 nan 0.000 0.436 195 P HA 0.100 nan 4.420 nan 0.000 0.264 195 P C 0.336 177.934 177.300 0.497 0.000 1.229 195 P CA 0.134 63.438 63.100 0.339 0.000 0.780 195 P CB 0.424 32.284 31.700 0.266 0.000 0.808 196 M N 0.914 120.689 119.600 0.291 0.000 2.618 196 M HA 0.062 4.542 4.480 0.001 0.000 0.240 196 M C 0.745 177.173 176.300 0.213 0.000 1.123 196 M CA 0.902 56.369 55.300 0.278 0.000 1.060 196 M CB -0.613 32.094 32.600 0.178 0.000 1.535 196 M HN 0.230 nan 8.290 nan 0.000 0.507 197 T N -0.090 114.528 114.554 0.107 0.000 2.894 197 T HA 0.465 4.816 4.350 0.001 0.000 0.309 197 T C -0.809 173.672 174.700 -0.364 0.000 1.208 197 T CA -0.682 61.401 62.100 -0.029 0.000 1.016 197 T CB 1.836 70.678 68.868 -0.043 0.000 1.192 197 T HN 0.158 nan 8.240 nan 0.000 0.491 198 I N 6.402 126.759 120.570 -0.355 0.000 2.828 198 I HA 0.171 4.342 4.170 0.001 0.000 0.292 198 I C -1.630 174.153 176.117 -0.556 0.000 1.206 198 I CA -1.005 59.938 61.300 -0.595 0.000 1.420 198 I CB 0.736 38.601 38.000 -0.224 0.000 1.368 198 I HN 0.470 nan 8.210 nan 0.000 0.556 199 P HA 0.152 nan 4.420 nan 0.000 0.276 199 P C 0.449 177.563 177.300 -0.311 0.000 1.261 199 P CA -0.323 62.487 63.100 -0.483 0.000 0.800 199 P CB 0.768 32.130 31.700 -0.563 0.000 1.066 200 G N -0.067 108.610 108.800 -0.205 0.000 2.404 200 G HA2 -0.142 3.819 3.960 0.001 0.000 0.215 200 G HA3 -0.142 3.819 3.960 0.001 0.000 0.215 200 G C 0.262 175.083 174.900 -0.131 0.000 1.174 200 G CA 0.647 45.662 45.100 -0.141 0.000 0.780 200 G HN 0.553 nan 8.290 nan 0.000 0.537 201 D N 0.120 120.442 120.400 -0.130 0.000 2.467 201 D HA 0.368 5.008 4.640 0.001 0.000 0.220 201 D C 1.349 177.582 176.300 -0.111 0.000 1.103 201 D CA -0.480 53.463 54.000 -0.096 0.000 0.886 201 D CB 1.461 42.222 40.800 -0.065 0.000 1.025 201 D HN -0.051 nan 8.370 nan 0.000 0.514 202 V N 3.141 122.998 119.914 -0.094 0.000 2.809 202 V HA -0.097 4.023 4.120 0.001 0.000 0.256 202 V C 2.085 178.219 176.094 0.066 0.000 1.080 202 V CA 0.961 63.236 62.300 -0.042 0.000 1.102 202 V CB -0.295 31.534 31.823 0.010 0.000 0.705 202 V HN 0.386 nan 8.190 nan 0.000 0.475 203 E N 0.009 120.226 120.200 0.028 0.000 2.028 203 E HA -0.136 4.214 4.350 0.001 0.000 0.190 203 E C 2.366 178.996 176.600 0.049 0.000 0.984 203 E CA 0.955 57.382 56.400 0.043 0.000 0.800 203 E CB -0.273 29.438 29.700 0.017 0.000 0.758 203 E HN 0.398 nan 8.360 nan 0.000 0.448 204 Q N -0.048 119.765 119.800 0.021 0.000 2.030 204 Q HA -0.186 4.154 4.340 0.001 0.000 0.204 204 Q C 2.143 178.171 176.000 0.047 0.000 0.986 204 Q CA 1.746 57.562 55.803 0.022 0.000 0.843 204 Q CB -0.554 28.182 28.738 -0.003 0.000 0.904 204 Q HN 0.308 nan 8.270 nan 0.000 0.420 205 A N 0.769 123.613 122.820 0.040 0.000 1.903 205 A HA -0.244 4.077 4.320 0.001 0.000 0.219 205 A C 2.199 179.936 177.584 0.255 0.000 1.191 205 A CA 2.146 54.248 52.037 0.108 0.000 0.638 205 A CB -0.646 18.311 19.000 -0.071 0.000 0.823 205 A HN 0.404 nan 8.150 nan 0.000 0.451 206 M N -1.149 118.615 119.600 0.274 0.000 2.086 206 M HA -0.162 4.319 4.480 0.001 0.000 0.261 206 M C 2.341 178.686 176.300 0.076 0.000 1.067 206 M CA 2.103 57.516 55.300 0.189 0.000 1.116 206 M CB -0.424 32.270 32.600 0.157 0.000 1.348 206 M HN 0.536 nan 8.290 nan 0.000 0.407 207 K N 0.074 120.516 120.400 0.069 0.000 2.020 207 K HA -0.179 4.141 4.320 0.001 0.000 0.212 207 K C 1.801 178.424 176.600 0.037 0.000 1.050 207 K CA 2.165 58.480 56.287 0.047 0.000 0.929 207 K CB -0.168 32.359 32.500 0.044 0.000 0.714 207 K HN 0.229 nan 8.250 nan 0.000 0.443 208 T N 2.151 116.729 114.554 0.040 0.000 2.580 208 T HA -0.197 4.154 4.350 0.001 0.000 0.265 208 T C 1.808 176.479 174.700 -0.048 0.000 1.063 208 T CA 1.715 63.836 62.100 0.036 0.000 1.170 208 T CB -0.366 68.529 68.868 0.046 0.000 0.863 208 T HN 0.204 nan 8.240 nan 0.000 0.418 209 L N 0.925 122.041 121.223 -0.178 0.000 2.054 209 L HA -0.309 4.032 4.340 0.001 0.000 0.220 209 L C 2.900 179.619 176.870 -0.252 0.000 1.081 209 L CA 1.747 56.304 54.840 -0.472 0.000 0.780 209 L CB -0.648 41.236 42.059 -0.293 0.000 0.893 209 L HN 0.461 nan 8.230 nan 0.000 0.438 210 Q N -1.057 118.704 119.800 -0.064 0.000 2.297 210 Q HA -0.205 4.136 4.340 0.001 0.000 0.208 210 Q C 1.928 177.975 176.000 0.078 0.000 0.981 210 Q CA 1.897 57.710 55.803 0.017 0.000 0.876 210 Q CB -0.250 28.508 28.738 0.032 0.000 0.921 210 Q HN 0.704 nan 8.270 nan 0.000 0.446 211 T N -2.264 112.368 114.554 0.129 0.000 3.118 211 T HA -0.005 4.346 4.350 0.001 0.000 0.260 211 T C 0.360 175.209 174.700 0.248 0.000 1.139 211 T CA -0.130 62.074 62.100 0.172 0.000 1.085 211 T CB -0.104 68.874 68.868 0.184 0.000 0.934 211 T HN -0.096 nan 8.240 nan 0.000 0.518 212 F N 4.202 124.119 119.950 -0.055 0.000 2.504 212 F HA 0.337 4.865 4.527 0.001 0.000 0.369 212 F C -1.857 173.802 175.800 -0.236 0.000 1.082 212 F CA -3.369 54.528 58.000 -0.171 0.000 1.216 212 F CB 0.282 39.276 39.000 -0.011 0.000 1.108 212 F HN 0.028 nan 8.300 nan 0.000 0.554 213 P HA 0.102 nan 4.420 nan 0.000 0.264 213 P C 0.636 177.904 177.300 -0.053 0.000 1.193 213 P CA 0.733 63.722 63.100 -0.184 0.000 0.763 213 P CB 0.731 32.266 31.700 -0.274 0.000 0.810 214 G N 2.685 111.483 108.800 -0.004 0.000 2.157 214 G HA2 -0.208 3.753 3.960 0.001 0.000 0.248 214 G HA3 -0.208 3.753 3.960 0.001 0.000 0.248 214 G C -0.056 174.881 174.900 0.060 0.000 0.979 214 G CA -0.251 44.867 45.100 0.029 0.000 0.650 214 G HN 0.534 nan 8.290 nan 0.000 0.529 215 I N 0.924 121.535 120.570 0.068 0.000 2.418 215 I HA 0.625 4.796 4.170 0.001 0.000 0.287 215 I C 0.833 176.996 176.117 0.077 0.000 1.008 215 I CA -0.414 60.932 61.300 0.077 0.000 1.104 215 I CB 1.824 39.858 38.000 0.057 0.000 1.264 215 I HN 0.158 nan 8.210 nan 0.000 0.438 216 G N 3.959 112.823 108.800 0.107 0.000 3.016 216 G HA2 0.363 4.324 3.960 0.001 0.000 0.270 216 G HA3 0.363 4.324 3.960 0.001 0.000 0.270 216 G C 0.463 175.436 174.900 0.121 0.000 1.352 216 G CA -0.545 44.622 45.100 0.111 0.000 1.060 216 G HN 0.644 nan 8.290 nan 0.000 0.538 217 R N -1.476 119.098 120.500 0.124 0.000 2.096 217 R HA -0.110 4.230 4.340 0.001 0.000 0.235 217 R C 2.084 178.466 176.300 0.137 0.000 1.127 217 R CA 1.816 57.982 56.100 0.110 0.000 0.968 217 R CB -0.290 30.074 30.300 0.106 0.000 0.861 217 R HN 0.650 nan 8.270 nan 0.000 0.440 218 W N 0.941 122.273 121.300 0.053 0.000 2.354 218 W HA -0.160 4.500 4.660 0.001 0.000 0.315 218 W C 1.888 178.467 176.519 0.101 0.000 1.206 218 W CA 2.234 59.621 57.345 0.071 0.000 1.290 218 W CB -0.553 28.941 29.460 0.058 0.000 1.152 218 W HN -0.030 nan 8.180 nan 0.000 0.489 219 T N 0.727 115.449 114.554 0.279 0.000 2.788 219 T HA -0.208 4.143 4.350 0.001 0.000 0.268 219 T C 1.929 176.596 174.700 -0.054 0.000 1.044 219 T CA 1.904 64.070 62.100 0.110 0.000 1.139 219 T CB -0.995 68.014 68.868 0.235 0.000 0.867 219 T HN 0.284 nan 8.240 nan 0.000 0.454 220 A N 2.302 125.101 122.820 -0.035 0.000 1.858 220 A HA -0.175 4.145 4.320 0.001 0.000 0.216 220 A C 2.187 179.707 177.584 -0.108 0.000 1.190 220 A CA 1.895 53.895 52.037 -0.062 0.000 0.617 220 A CB -0.937 18.048 19.000 -0.024 0.000 0.827 220 A HN 0.627 nan 8.150 nan 0.000 0.443 221 N N -1.849 116.772 118.700 -0.132 0.000 2.043 221 N HA -0.220 4.521 4.740 0.001 0.000 0.193 221 N C 1.810 177.166 175.510 -0.257 0.000 1.037 221 N CA 1.669 54.617 53.050 -0.169 0.000 0.851 221 N CB -0.355 38.038 38.487 -0.157 0.000 1.027 221 N HN 0.572 nan 8.380 nan 0.000 0.422 222 Y N 0.835 120.813 120.300 -0.536 0.000 2.333 222 Y HA -0.198 4.352 4.550 0.001 0.000 0.290 222 Y C 1.990 177.676 175.900 -0.357 0.000 1.144 222 Y CA 1.040 58.821 58.100 -0.533 0.000 1.228 222 Y CB -0.374 37.522 38.460 -0.940 0.000 0.985 222 Y HN 0.058 nan 8.280 nan 0.000 0.542 223 F N 0.200 119.844 119.950 -0.509 0.000 2.098 223 F HA -0.032 4.496 4.527 0.001 0.000 0.294 223 F C 2.388 177.728 175.800 -0.767 0.000 1.107 223 F CA 1.478 59.104 58.000 -0.623 0.000 1.234 223 F CB -1.054 37.596 39.000 -0.583 0.000 1.002 223 F HN 0.004 nan 8.300 nan 0.000 0.472 224 A N 0.374 122.716 122.820 -0.796 0.000 1.948 224 A HA -0.193 4.128 4.320 0.001 0.000 0.220 224 A C 2.186 179.522 177.584 -0.413 0.000 1.177 224 A CA 1.957 53.601 52.037 -0.655 0.000 0.636 224 A CB -1.269 17.655 19.000 -0.126 0.000 0.815 224 A HN 0.518 nan 8.150 nan 0.000 0.449 225 L N -0.832 120.138 121.223 -0.422 0.000 1.973 225 L HA -0.097 4.244 4.340 0.001 0.000 0.208 225 L C 2.695 179.308 176.870 -0.429 0.000 1.073 225 L CA 1.677 56.300 54.840 -0.362 0.000 0.746 225 L CB -0.312 41.547 42.059 -0.334 0.000 0.891 225 L HN 0.246 nan 8.230 nan 0.000 0.433 226 R N -0.666 119.483 120.500 -0.586 0.000 2.062 226 R HA 0.031 4.371 4.340 0.001 0.000 0.226 226 R C 2.122 178.109 176.300 -0.522 0.000 1.125 226 R CA 1.157 56.937 56.100 -0.535 0.000 0.966 226 R CB -1.144 28.769 30.300 -0.645 0.000 0.861 226 R HN 0.543 nan 8.270 nan 0.000 0.433 227 G N 0.210 108.538 108.800 -0.786 0.000 2.404 227 G HA2 -0.205 3.756 3.960 0.001 0.000 0.215 227 G HA3 -0.205 3.756 3.960 0.001 0.000 0.215 227 G C 0.819 175.384 174.900 -0.558 0.000 1.174 227 G CA 0.321 44.881 45.100 -0.900 0.000 0.780 227 G HN 0.295 nan 8.290 nan 0.000 0.537 228 W N -0.481 120.469 121.300 -0.584 0.000 2.996 228 W HA 0.331 4.991 4.660 0.001 0.000 0.270 228 W C 1.078 177.439 176.519 -0.263 0.000 1.280 228 W CA -0.107 57.024 57.345 -0.357 0.000 1.549 228 W CB -0.227 29.045 29.460 -0.314 0.000 1.079 228 W HN 0.301 nan 8.180 nan 0.000 0.629 229 Q N -1.144 118.594 119.800 -0.104 0.000 2.502 229 Q HA -0.161 4.180 4.340 0.001 0.000 0.273 229 Q C 0.255 176.210 176.000 -0.076 0.000 1.127 229 Q CA 0.890 56.614 55.803 -0.132 0.000 0.952 229 Q CB -2.166 26.508 28.738 -0.107 0.000 1.333 229 Q HN 0.135 nan 8.270 nan 0.000 0.494 230 A N 0.350 123.150 122.820 -0.032 0.000 2.522 230 A HA 0.268 4.588 4.320 0.001 0.000 0.256 230 A C 0.920 178.476 177.584 -0.046 0.000 1.086 230 A CA 0.113 52.152 52.037 0.002 0.000 0.763 230 A CB 0.467 19.507 19.000 0.067 0.000 1.024 230 A HN 0.163 nan 8.150 nan 0.000 0.502 231 K N 0.856 121.267 120.400 0.018 0.000 2.487 231 K HA 0.037 4.357 4.320 0.001 0.000 0.192 231 K C 0.162 176.833 176.600 0.118 0.000 1.027 231 K CA 0.979 57.312 56.287 0.077 0.000 1.054 231 K CB 0.210 32.964 32.500 0.422 0.000 0.824 231 K HN 0.725 nan 8.250 nan 0.000 0.510 232 D N -0.015 120.407 120.400 0.037 0.000 2.804 232 D HA 0.105 4.746 4.640 0.001 0.000 0.308 232 D C -1.118 175.209 176.300 0.046 0.000 1.371 232 D CA -0.156 53.864 54.000 0.034 0.000 0.823 232 D CB 0.374 41.136 40.800 -0.062 0.000 1.126 232 D HN -0.279 nan 8.370 nan 0.000 0.467 233 V N 0.913 120.849 119.914 0.037 0.000 2.713 233 V HA 0.593 4.713 4.120 0.001 0.000 0.307 233 V C -0.413 175.750 176.094 0.114 0.000 1.052 233 V CA -0.766 61.559 62.300 0.042 0.000 0.967 233 V CB 1.728 33.528 31.823 -0.039 0.000 1.019 233 V HN 0.061 nan 8.190 nan 0.000 0.459 234 F N 2.579 122.478 119.950 -0.084 0.000 2.613 234 F HA 0.683 5.211 4.527 0.001 0.000 0.310 234 F C -1.071 174.666 175.800 -0.105 0.000 1.085 234 F CA -0.817 57.121 58.000 -0.103 0.000 0.945 234 F CB 2.053 41.041 39.000 -0.020 0.000 1.298 234 F HN 0.187 nan 8.300 nan 0.000 0.455 235 L N 6.673 127.654 121.223 -0.403 0.000 2.426 235 L HA 0.396 4.737 4.340 0.001 0.000 0.255 235 L C -1.846 175.016 176.870 -0.013 0.000 1.080 235 L CA -1.541 53.193 54.840 -0.177 0.000 0.960 235 L CB 0.621 42.538 42.059 -0.236 0.000 1.326 235 L HN 0.312 nan 8.230 nan 0.000 0.441 236 P HA -0.021 nan 4.420 nan 0.000 0.245 236 P C 0.046 177.447 177.300 0.167 0.000 1.212 236 P CA 0.691 63.888 63.100 0.161 0.000 0.774 236 P CB 0.604 32.392 31.700 0.147 0.000 0.999 237 D N -0.231 120.305 120.400 0.226 0.000 2.395 237 D HA 0.056 4.697 4.640 0.001 0.000 0.213 237 D C 0.052 176.565 176.300 0.355 0.000 1.110 237 D CA 0.072 54.234 54.000 0.269 0.000 0.835 237 D CB 0.388 41.362 40.800 0.290 0.000 0.965 237 D HN 0.240 nan 8.370 nan 0.000 0.505 238 D N -0.433 120.215 120.400 0.413 0.000 2.304 238 D HA -0.047 4.593 4.640 0.001 0.000 0.247 238 D C 1.199 177.711 176.300 0.353 0.000 1.089 238 D CA -0.464 53.818 54.000 0.470 0.000 0.910 238 D CB 1.184 42.385 40.800 0.669 0.000 1.199 238 D HN -0.196 nan 8.370 nan 0.000 0.426 239 Y N 3.243 123.602 120.300 0.098 0.000 2.014 239 Y HA -0.231 4.320 4.550 0.001 0.000 0.272 239 Y C 1.669 177.644 175.900 0.126 0.000 1.164 239 Y CA 1.753 59.879 58.100 0.044 0.000 1.114 239 Y CB -0.749 37.674 38.460 -0.063 0.000 0.961 239 Y HN 0.549 nan 8.280 nan 0.000 0.489 240 L N -0.030 121.280 121.223 0.146 0.000 2.056 240 L HA -0.181 4.160 4.340 0.001 0.000 0.207 240 L C 2.231 179.249 176.870 0.245 0.000 1.078 240 L CA 1.460 56.339 54.840 0.065 0.000 0.749 240 L CB -0.855 41.278 42.059 0.122 0.000 0.901 240 L HN 0.282 nan 8.230 nan 0.000 0.433 241 I N -0.483 120.323 120.570 0.393 0.000 2.264 241 I HA -0.284 3.886 4.170 0.001 0.000 0.248 241 I C 2.401 178.779 176.117 0.434 0.000 1.111 241 I CA 1.209 62.758 61.300 0.414 0.000 1.382 241 I CB -1.316 36.852 38.000 0.281 0.000 1.060 241 I HN 0.246 nan 8.210 nan 0.000 0.418 242 K N 0.939 121.513 120.400 0.290 0.000 2.097 242 K HA -0.154 4.166 4.320 0.001 0.000 0.206 242 K C 2.168 178.890 176.600 0.203 0.000 1.049 242 K CA 1.192 57.623 56.287 0.239 0.000 0.933 242 K CB -0.286 32.318 32.500 0.174 0.000 0.717 242 K HN 0.427 nan 8.250 nan 0.000 0.442 243 Q N -0.382 119.492 119.800 0.123 0.000 2.123 243 Q HA -0.031 4.309 4.340 0.001 0.000 0.199 243 Q C 1.842 177.904 176.000 0.104 0.000 0.966 243 Q CA 0.882 56.717 55.803 0.054 0.000 0.845 243 Q CB 0.055 28.755 28.738 -0.063 0.000 0.907 243 Q HN 0.155 nan 8.270 nan 0.000 0.439 244 R N -0.223 120.392 120.500 0.192 0.000 2.189 244 R HA -0.003 4.337 4.340 0.001 0.000 0.218 244 R C 0.171 176.459 176.300 -0.020 0.000 1.074 244 R CA 0.707 56.909 56.100 0.170 0.000 0.991 244 R CB 0.170 30.638 30.300 0.281 0.000 0.883 244 R HN 0.166 nan 8.270 nan 0.000 0.457 245 F N 1.352 121.426 119.950 0.207 0.000 2.449 245 F HA 0.355 4.883 4.527 0.001 0.000 0.329 245 F C -2.167 173.675 175.800 0.070 0.000 1.245 245 F CA -2.800 55.276 58.000 0.128 0.000 1.193 245 F CB 1.042 40.135 39.000 0.155 0.000 1.425 245 F HN -0.264 nan 8.300 nan 0.000 0.544 246 P HA 0.054 nan 4.420 nan 0.000 0.264 246 P C 1.008 178.365 177.300 0.095 0.000 1.183 246 P CA 1.051 64.206 63.100 0.091 0.000 0.763 246 P CB 0.708 32.425 31.700 0.029 0.000 0.807 247 G N 2.071 110.922 108.800 0.084 0.000 2.200 247 G HA2 -0.323 3.637 3.960 0.001 0.000 0.268 247 G HA3 -0.323 3.637 3.960 0.001 0.000 0.268 247 G C 0.173 175.123 174.900 0.084 0.000 0.986 247 G CA 0.207 45.350 45.100 0.072 0.000 0.677 247 G HN 0.460 nan 8.290 nan 0.000 0.532 248 M N 1.266 120.937 119.600 0.118 0.000 2.318 248 M HA 0.426 4.906 4.480 0.001 0.000 0.347 248 M C 0.864 177.221 176.300 0.095 0.000 1.175 248 M CA -0.173 55.195 55.300 0.114 0.000 1.075 248 M CB 1.478 34.175 32.600 0.163 0.000 1.614 248 M HN 0.269 nan 8.290 nan 0.000 0.456 249 T N -0.608 113.987 114.554 0.068 0.000 2.928 249 T HA 0.338 4.689 4.350 0.001 0.000 0.284 249 T C -2.208 172.519 174.700 0.044 0.000 1.008 249 T CA -1.855 60.280 62.100 0.059 0.000 1.057 249 T CB 0.985 69.882 68.868 0.049 0.000 1.018 249 T HN 0.354 nan 8.240 nan 0.000 0.493 250 P HA -0.281 nan 4.420 nan 0.000 0.222 250 P C 1.628 178.947 177.300 0.031 0.000 1.157 250 P CA 2.120 65.252 63.100 0.055 0.000 0.905 250 P CB -0.213 31.530 31.700 0.070 0.000 0.792 251 A N -0.879 121.958 122.820 0.029 0.000 1.873 251 A HA -0.266 4.054 4.320 0.001 0.000 0.215 251 A C 2.255 179.842 177.584 0.006 0.000 1.186 251 A CA 1.766 53.814 52.037 0.018 0.000 0.616 251 A CB -1.317 17.695 19.000 0.020 0.000 0.823 251 A HN 0.212 nan 8.150 nan 0.000 0.442 252 Q N -0.380 119.428 119.800 0.014 0.000 2.061 252 Q HA -0.170 4.170 4.340 0.001 0.000 0.204 252 Q C 2.105 178.100 176.000 -0.009 0.000 0.984 252 Q CA 1.725 57.542 55.803 0.023 0.000 0.846 252 Q CB -0.431 28.336 28.738 0.048 0.000 0.902 252 Q HN 0.737 nan 8.270 nan 0.000 0.421 253 I N 0.465 120.981 120.570 -0.090 0.000 2.076 253 I HA -0.349 3.822 4.170 0.001 0.000 0.237 253 I C 2.690 178.687 176.117 -0.200 0.000 1.059 253 I CA 1.496 62.605 61.300 -0.320 0.000 1.317 253 I CB -0.429 37.351 38.000 -0.366 0.000 1.037 253 I HN 0.196 nan 8.210 nan 0.000 0.398 254 R N 1.624 122.073 120.500 -0.085 0.000 2.165 254 R HA -0.285 4.056 4.340 0.001 0.000 0.254 254 R C 2.366 178.605 176.300 -0.101 0.000 1.153 254 R CA 2.643 58.711 56.100 -0.054 0.000 0.971 254 R CB -0.351 29.950 30.300 0.002 0.000 0.878 254 R HN 0.482 nan 8.270 nan 0.000 0.449 255 R N -1.707 118.749 120.500 -0.073 0.000 2.246 255 R HA -0.082 4.258 4.340 0.001 0.000 0.199 255 R C 2.021 178.246 176.300 -0.125 0.000 0.984 255 R CA 1.036 57.082 56.100 -0.090 0.000 1.015 255 R CB -0.668 29.598 30.300 -0.056 0.000 0.930 255 R HN 0.322 nan 8.270 nan 0.000 0.475 256 Y N 1.447 121.615 120.300 -0.220 0.000 2.263 256 Y HA 0.151 4.702 4.550 0.001 0.000 0.292 256 Y C 2.367 177.978 175.900 -0.481 0.000 1.130 256 Y CA 1.012 58.968 58.100 -0.239 0.000 1.179 256 Y CB -0.260 38.164 38.460 -0.060 0.000 0.998 256 Y HN 0.172 nan 8.280 nan 0.000 0.532 257 A N 0.330 123.001 122.820 -0.248 0.000 2.070 257 A HA -0.179 4.141 4.320 0.001 0.000 0.220 257 A C 1.958 179.324 177.584 -0.364 0.000 1.159 257 A CA 1.607 53.377 52.037 -0.445 0.000 0.656 257 A CB -0.668 17.780 19.000 -0.920 0.000 0.800 257 A HN 0.647 nan 8.150 nan 0.000 0.453 258 E N -0.159 119.849 120.200 -0.319 0.000 2.267 258 E HA -0.239 4.111 4.350 0.001 0.000 0.197 258 E C 1.984 178.406 176.600 -0.297 0.000 0.998 258 E CA 1.180 57.436 56.400 -0.240 0.000 0.830 258 E CB -0.225 29.358 29.700 -0.194 0.000 0.751 258 E HN 0.850 nan 8.360 nan 0.000 0.491 259 R N 0.167 120.342 120.500 -0.542 0.000 2.280 259 R HA -0.081 4.260 4.340 0.001 0.000 0.207 259 R C 1.035 177.067 176.300 -0.447 0.000 1.043 259 R CA 0.750 56.492 56.100 -0.596 0.000 1.006 259 R CB -0.049 29.701 30.300 -0.917 0.000 0.885 259 R HN 0.214 nan 8.270 nan 0.000 0.467 260 W N 1.919 123.170 121.300 -0.082 0.000 3.127 260 W HA 0.303 4.964 4.660 0.001 0.000 0.344 260 W C 0.232 176.742 176.519 -0.016 0.000 1.151 260 W CA -1.105 56.233 57.345 -0.012 0.000 1.765 260 W CB -0.025 29.451 29.460 0.025 0.000 1.085 260 W HN 0.013 nan 8.180 nan 0.000 0.596 261 K N 3.421 123.868 120.400 0.079 0.000 2.518 261 K HA -0.089 4.231 4.320 0.001 0.000 0.276 261 K C -1.173 175.355 176.600 -0.120 0.000 0.974 261 K CA -0.207 56.056 56.287 -0.040 0.000 0.986 261 K CB 1.146 33.592 32.500 -0.090 0.000 0.901 261 K HN -0.210 nan 8.250 nan 0.000 0.497 262 P HA 0.050 nan 4.420 nan 0.000 0.254 262 P C -0.924 176.000 177.300 -0.626 0.000 1.494 262 P CA 0.084 62.839 63.100 -0.576 0.000 0.961 262 P CB -0.149 31.056 31.700 -0.826 0.000 1.493 263 W N -0.277 121.100 121.300 0.128 0.000 2.145 263 W HA 0.429 5.090 4.660 0.001 0.000 0.370 263 W C 1.495 178.116 176.519 0.170 0.000 0.850 263 W CA -0.716 56.737 57.345 0.180 0.000 2.615 263 W CB 0.228 29.805 29.460 0.195 0.000 1.376 263 W HN -0.173 nan 8.180 nan 0.000 0.654 264 R N 0.030 120.712 120.500 0.303 0.000 2.200 264 R HA -0.136 4.205 4.340 0.001 0.000 0.234 264 R C 2.033 178.501 176.300 0.280 0.000 1.127 264 R CA 1.695 57.984 56.100 0.316 0.000 0.989 264 R CB -0.143 30.311 30.300 0.256 0.000 0.869 264 R HN 0.059 nan 8.270 nan 0.000 0.459 265 S N -0.759 115.010 115.700 0.115 0.000 2.371 265 S HA -0.088 4.383 4.470 0.001 0.000 0.224 265 S C 1.330 175.798 174.600 -0.220 0.000 1.029 265 S CA 0.942 59.067 58.200 -0.124 0.000 0.978 265 S CB -0.227 62.814 63.200 -0.266 0.000 0.833 265 S HN 0.297 nan 8.310 nan 0.000 0.466 266 Y N 1.989 122.286 120.300 -0.006 0.000 2.163 266 Y HA -0.046 4.505 4.550 0.001 0.000 0.288 266 Y C 2.719 178.577 175.900 -0.069 0.000 1.136 266 Y CA 0.525 58.576 58.100 -0.081 0.000 1.147 266 Y CB -1.033 37.382 38.460 -0.075 0.000 0.987 266 Y HN 0.243 nan 8.280 nan 0.000 0.509 267 A N 0.128 122.966 122.820 0.030 0.000 1.892 267 A HA -0.258 4.062 4.320 0.001 0.000 0.218 267 A C 2.255 179.677 177.584 -0.269 0.000 1.188 267 A CA 2.006 53.833 52.037 -0.351 0.000 0.631 267 A CB -1.275 17.300 19.000 -0.709 0.000 0.822 267 A HN 0.462 nan 8.150 nan 0.000 0.447 268 L N -0.170 120.980 121.223 -0.121 0.000 1.971 268 L HA -0.192 4.148 4.340 0.001 0.000 0.215 268 L C 2.421 179.049 176.870 -0.402 0.000 1.072 268 L CA 2.089 56.634 54.840 -0.492 0.000 0.758 268 L CB -0.495 41.088 42.059 -0.794 0.000 0.889 268 L HN 0.450 nan 8.230 nan 0.000 0.433 269 L N -1.162 119.903 121.223 -0.263 0.000 2.013 269 L HA -0.320 4.021 4.340 0.001 0.000 0.212 269 L C 2.572 179.405 176.870 -0.062 0.000 1.073 269 L CA 1.859 56.655 54.840 -0.075 0.000 0.753 269 L CB -1.013 40.907 42.059 -0.232 0.000 0.890 269 L HN 0.430 nan 8.230 nan 0.000 0.432 270 H N -0.515 118.440 119.070 -0.191 0.000 2.352 270 H HA -0.157 4.400 4.556 0.001 0.000 0.299 270 H C 2.277 177.487 175.328 -0.198 0.000 1.097 270 H CA 1.905 57.826 56.048 -0.211 0.000 1.311 270 H CB -0.047 29.535 29.762 -0.300 0.000 1.377 270 H HN 0.241 nan 8.280 nan 0.000 0.504 271 I N -1.022 119.401 120.570 -0.245 0.000 2.202 271 I HA -0.289 3.882 4.170 0.001 0.000 0.242 271 I C 1.967 178.107 176.117 0.038 0.000 1.091 271 I CA 0.631 61.693 61.300 -0.396 0.000 1.368 271 I CB -0.272 37.325 38.000 -0.672 0.000 1.058 271 I HN 0.352 nan 8.210 nan 0.000 0.410 272 W N 1.187 122.474 121.300 -0.022 0.000 2.292 272 W HA -0.251 4.410 4.660 0.001 0.000 0.330 272 W C 1.822 178.426 176.519 0.142 0.000 1.264 272 W CA 1.118 58.528 57.345 0.108 0.000 1.235 272 W CB -1.332 28.283 29.460 0.259 0.000 1.164 272 W HN 0.100 nan 8.180 nan 0.000 0.461 273 Y N 0.307 120.833 120.300 0.376 0.000 3.057 273 Y HA 0.155 4.706 4.550 0.001 0.000 0.389 273 Y C 0.131 176.152 175.900 0.202 0.000 1.049 273 Y CA 0.687 58.975 58.100 0.312 0.000 1.876 273 Y CB -0.644 38.160 38.460 0.573 0.000 1.918 273 Y HN -0.327 nan 8.280 nan 0.000 0.446 274 T N 0.029 114.711 114.554 0.212 0.000 3.233 274 T HA 0.044 4.395 4.350 0.001 0.000 0.324 274 T C -0.567 174.238 174.700 0.176 0.000 0.992 274 T CA -0.769 61.439 62.100 0.180 0.000 1.414 274 T CB 0.194 69.165 68.868 0.171 0.000 0.935 274 T HN 0.332 nan 8.240 nan 0.000 0.544 275 E N 1.212 121.479 120.200 0.111 0.000 2.376 275 E HA 0.401 4.752 4.350 0.001 0.000 0.266 275 E C 1.281 177.941 176.600 0.100 0.000 1.009 275 E CA 1.279 57.727 56.400 0.081 0.000 0.902 275 E CB 0.077 29.790 29.700 0.021 0.000 0.972 275 E HN 0.806 nan 8.360 nan 0.000 0.439 276 G N 3.657 112.512 108.800 0.093 0.000 2.157 276 G HA2 -0.299 3.662 3.960 0.001 0.000 0.239 276 G HA3 -0.299 3.662 3.960 0.001 0.000 0.239 276 G C -0.254 174.691 174.900 0.076 0.000 0.982 276 G CA -0.020 45.116 45.100 0.059 0.000 0.650 276 G HN 0.651 nan 8.290 nan 0.000 0.527 277 W N 2.081 123.365 121.300 -0.026 0.000 2.126 277 W HA 0.598 5.258 4.660 0.001 0.000 0.346 277 W C 0.551 177.006 176.519 -0.106 0.000 1.279 277 W CA 0.728 58.048 57.345 -0.041 0.000 1.259 277 W CB 0.504 29.949 29.460 -0.025 0.000 1.133 277 W HN 0.602 nan 8.180 nan 0.000 0.592 278 Q N 4.936 123.973 119.800 -1.272 0.000 2.479 278 Q HA 0.405 4.746 4.340 0.001 0.000 0.276 278 Q C -2.849 172.057 176.000 -1.825 0.000 0.989 278 Q CA -2.033 53.053 55.803 -1.195 0.000 0.864 278 Q CB 2.204 30.612 28.738 -0.551 0.000 1.444 278 Q HN 0.226 nan 8.270 nan 0.000 0.388 279 P HA 0.057 nan 4.420 nan 0.000 0.272 279 P C -0.744 176.346 177.300 -0.350 0.000 1.240 279 P CA 0.049 62.651 63.100 -0.830 0.000 0.791 279 P CB 0.781 32.086 31.700 -0.657 0.000 0.978 280 D N 0.679 121.092 120.400 0.021 0.000 2.440 280 D HA 0.083 4.723 4.640 0.001 0.000 0.269 280 D C 0.919 177.259 176.300 0.066 0.000 1.249 280 D CA -0.069 53.955 54.000 0.040 0.000 1.055 280 D CB 0.392 41.259 40.800 0.111 0.000 1.104 280 D HN 0.390 nan 8.370 nan 0.000 0.561 281 E N -0.769 119.456 120.200 0.042 0.000 2.444 281 E HA 0.402 4.753 4.350 0.001 0.000 0.191 281 E C -0.209 176.420 176.600 0.048 0.000 1.041 281 E CA -0.296 56.126 56.400 0.036 0.000 0.883 281 E CB 0.789 30.494 29.700 0.009 0.000 1.024 281 E HN 0.332 nan 8.360 nan 0.000 0.470 282 A N 0.000 122.859 122.820 0.066 0.000 2.254 282 A HA 0.000 4.321 4.320 0.001 0.000 0.244 282 A CA 0.000 52.050 52.037 0.022 0.000 0.836 282 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486