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 1zrq_1_B DATA FIRST_RESID 3 DATA SEQUENCE FFHASQRDAL NQSLAEVQGQ INVSFEFFPP RTSEMEQTLW NSIDRLSSLK DATA SEQUENCE PKFVSVTYGA NSGERDRTHS IIKGIKDRTG LEAAPHLTCI DATPDELRTI DATA SEQUENCE ARDYWNNGIR HIVALRGDLP PXXXXXEMYA SDLVTLLKEV ADFDISVAAY DATA SEQUENCE PEVHPEAKSA QADLLNLKRK VDAGANRAIT QFFFDVESYL RFRDRCVSAG DATA SEQUENCE IDVEIIPGIL PVSNFKQAKK FADMTNVRIP AWMAQMFDGL DDDAETRKLV DATA SEQUENCE GANIAMDMVK ILSREGVKDF HFYTLNRAEM SYAICHTLGV RP 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.787 175.800 -0.022 0.000 0.967 3 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 3 F CB 0.000 39.012 39.000 0.020 0.000 1.145 4 F N 1.395 121.362 119.950 0.028 0.000 2.015 4 F HA -0.249 4.279 4.527 0.001 0.000 0.297 4 F C 2.328 178.106 175.800 -0.037 0.000 1.141 4 F CA 2.841 60.798 58.000 -0.072 0.000 1.192 4 F CB -0.963 37.898 39.000 -0.231 0.000 0.957 4 F HN 0.721 nan 8.300 nan 0.000 0.491 5 H N -0.120 118.995 119.070 0.075 0.000 2.357 5 H HA -0.162 4.395 4.556 0.001 0.000 0.296 5 H C 2.615 177.971 175.328 0.048 0.000 1.108 5 H CA 1.727 57.805 56.048 0.050 0.000 1.273 5 H CB -1.148 28.640 29.762 0.042 0.000 1.367 5 H HN 0.551 nan 8.280 nan 0.000 0.498 6 A N 0.102 123.037 122.820 0.191 0.000 1.873 6 A HA -0.150 4.171 4.320 0.001 0.000 0.215 6 A C 2.784 180.419 177.584 0.086 0.000 1.186 6 A CA 1.751 53.854 52.037 0.110 0.000 0.616 6 A CB -0.751 18.297 19.000 0.081 0.000 0.823 6 A HN 0.389 nan 8.150 nan 0.000 0.442 7 S N -1.411 114.348 115.700 0.098 0.000 2.368 7 S HA -0.140 4.330 4.470 0.001 0.000 0.224 7 S C 2.473 177.101 174.600 0.047 0.000 1.029 7 S CA 2.014 60.255 58.200 0.067 0.000 0.988 7 S CB -0.509 62.728 63.200 0.063 0.000 0.838 7 S HN 0.798 nan 8.310 nan 0.000 0.462 8 Q N 1.789 121.616 119.800 0.044 0.000 2.084 8 Q HA -0.043 4.297 4.340 0.001 0.000 0.202 8 Q C 2.223 178.250 176.000 0.045 0.000 0.978 8 Q CA 1.754 57.580 55.803 0.038 0.000 0.844 8 Q CB -0.980 27.778 28.738 0.034 0.000 0.898 8 Q HN 0.496 nan 8.270 nan 0.000 0.426 9 R N 0.713 121.245 120.500 0.054 0.000 2.081 9 R HA -0.123 4.217 4.340 0.001 0.000 0.235 9 R C 1.513 177.832 176.300 0.033 0.000 1.131 9 R CA 1.831 57.957 56.100 0.043 0.000 0.960 9 R CB -0.649 29.675 30.300 0.041 0.000 0.856 9 R HN 0.605 nan 8.270 nan 0.000 0.436 10 D N 0.317 120.737 120.400 0.033 0.000 2.117 10 D HA -0.113 4.528 4.640 0.001 0.000 0.197 10 D C 1.723 178.038 176.300 0.025 0.000 0.987 10 D CA 1.695 55.711 54.000 0.026 0.000 0.829 10 D CB -0.264 40.553 40.800 0.027 0.000 0.961 10 D HN 0.318 nan 8.370 nan 0.000 0.460 11 A N 0.503 123.340 122.820 0.027 0.000 1.898 11 A HA -0.120 4.201 4.320 0.001 0.000 0.216 11 A C 2.144 179.744 177.584 0.027 0.000 1.181 11 A CA 0.844 52.896 52.037 0.025 0.000 0.620 11 A CB -0.671 18.344 19.000 0.025 0.000 0.819 11 A HN 0.200 nan 8.150 nan 0.000 0.442 12 L N 0.342 121.584 121.223 0.031 0.000 2.046 12 L HA -0.146 4.195 4.340 0.001 0.000 0.208 12 L C 1.871 178.758 176.870 0.029 0.000 1.077 12 L CA 2.125 56.986 54.840 0.034 0.000 0.747 12 L CB -0.838 41.245 42.059 0.039 0.000 0.896 12 L HN 0.353 nan 8.230 nan 0.000 0.432 13 N N -0.995 117.719 118.700 0.024 0.000 2.142 13 N HA -0.202 4.539 4.740 0.001 0.000 0.186 13 N C 1.798 177.315 175.510 0.013 0.000 1.023 13 N CA 1.102 54.162 53.050 0.017 0.000 0.852 13 N CB -0.245 38.251 38.487 0.015 0.000 0.998 13 N HN 0.351 nan 8.380 nan 0.000 0.424 14 Q N 0.513 120.322 119.800 0.015 0.000 2.119 14 Q HA 0.096 4.437 4.340 0.001 0.000 0.201 14 Q C 1.770 177.778 176.000 0.012 0.000 0.972 14 Q CA 1.410 57.221 55.803 0.012 0.000 0.847 14 Q CB -0.352 28.394 28.738 0.013 0.000 0.903 14 Q HN 0.203 nan 8.270 nan 0.000 0.433 15 S N 0.239 115.950 115.700 0.018 0.000 2.356 15 S HA -0.136 4.335 4.470 0.001 0.000 0.223 15 S C 1.648 176.260 174.600 0.020 0.000 1.032 15 S CA 1.161 59.374 58.200 0.022 0.000 1.005 15 S CB -0.508 62.710 63.200 0.030 0.000 0.867 15 S HN 0.443 nan 8.310 nan 0.000 0.449 16 L N 1.982 123.216 121.223 0.018 0.000 2.042 16 L HA -0.047 4.294 4.340 0.001 0.000 0.210 16 L C 2.329 179.194 176.870 -0.009 0.000 1.076 16 L CA 1.917 56.762 54.840 0.009 0.000 0.749 16 L CB -1.025 41.036 42.059 0.003 0.000 0.893 16 L HN 0.256 nan 8.230 nan 0.000 0.432 17 A N -0.986 121.828 122.820 -0.011 0.000 1.933 17 A HA -0.203 4.118 4.320 0.001 0.000 0.218 17 A C 2.138 179.712 177.584 -0.016 0.000 1.175 17 A CA 1.745 53.768 52.037 -0.022 0.000 0.628 17 A CB -0.569 18.422 19.000 -0.015 0.000 0.814 17 A HN 0.632 nan 8.150 nan 0.000 0.444 18 E N -0.845 119.353 120.200 -0.003 0.000 2.358 18 E HA -0.016 4.335 4.350 0.001 0.000 0.195 18 E C 1.293 177.896 176.600 0.005 0.000 1.010 18 E CA 0.599 57.000 56.400 0.002 0.000 0.856 18 E CB 0.022 29.727 29.700 0.008 0.000 0.795 18 E HN 0.345 nan 8.360 nan 0.000 0.504 19 V N 1.367 121.285 119.914 0.008 0.000 3.646 19 V HA -0.051 4.069 4.120 0.001 0.000 0.277 19 V C 0.601 176.699 176.094 0.007 0.000 1.274 19 V CA 0.233 62.544 62.300 0.018 0.000 1.164 19 V CB -0.336 31.509 31.823 0.036 0.000 0.926 19 V HN 0.157 nan 8.190 nan 0.000 0.442 20 Q N 0.317 120.110 119.800 -0.012 0.000 2.274 20 Q HA 0.349 4.690 4.340 0.001 0.000 0.280 20 Q C 1.179 177.172 176.000 -0.012 0.000 1.047 20 Q CA 1.093 56.879 55.803 -0.027 0.000 0.907 20 Q CB 0.323 29.034 28.738 -0.046 0.000 1.171 20 Q HN 0.587 nan 8.270 nan 0.000 0.381 21 G N 1.635 110.429 108.800 -0.010 0.000 2.194 21 G HA2 -0.342 3.619 3.960 0.001 0.000 0.236 21 G HA3 -0.342 3.619 3.960 0.001 0.000 0.236 21 G C 0.480 175.389 174.900 0.016 0.000 0.987 21 G CA 0.439 45.541 45.100 0.002 0.000 0.635 21 G HN 0.821 nan 8.290 nan 0.000 0.520 22 Q N -0.318 119.496 119.800 0.024 0.000 2.194 22 Q HA 0.743 5.083 4.340 0.001 0.000 0.214 22 Q C 0.658 176.692 176.000 0.056 0.000 0.838 22 Q CA 0.625 56.450 55.803 0.036 0.000 0.972 22 Q CB 0.476 29.235 28.738 0.034 0.000 1.131 22 Q HN 0.670 nan 8.270 nan 0.000 0.498 23 I N 2.084 122.692 120.570 0.065 0.000 2.359 23 I HA 0.420 4.591 4.170 0.001 0.000 0.294 23 I C -0.825 175.348 176.117 0.094 0.000 0.987 23 I CA -1.363 60.004 61.300 0.111 0.000 1.225 23 I CB 1.450 39.532 38.000 0.138 0.000 1.366 23 I HN 0.188 nan 8.210 nan 0.000 0.466 24 N N 5.236 124.000 118.700 0.106 0.000 2.430 24 N HA 0.594 5.334 4.740 0.001 0.000 0.292 24 N C -0.527 175.020 175.510 0.061 0.000 1.051 24 N CA -0.286 52.802 53.050 0.063 0.000 0.917 24 N CB 2.825 41.343 38.487 0.052 0.000 1.164 24 N HN 0.451 nan 8.380 nan 0.000 0.484 25 V N -1.244 118.643 119.914 -0.044 0.000 3.001 25 V HA 0.913 5.034 4.120 0.001 0.000 0.314 25 V C -0.213 175.586 176.094 -0.491 0.000 1.099 25 V CA -0.857 61.341 62.300 -0.170 0.000 0.989 25 V CB 1.723 33.446 31.823 -0.167 0.000 1.040 25 V HN 0.730 nan 8.190 nan 0.000 0.434 26 S N 1.617 116.893 115.700 -0.707 0.000 2.569 26 S HA 0.874 5.344 4.470 0.001 0.000 0.280 26 S C -1.254 172.721 174.600 -1.041 0.000 1.111 26 S CA -0.624 56.990 58.200 -0.976 0.000 0.887 26 S CB 1.633 64.051 63.200 -1.303 0.000 1.095 26 S HN 0.768 nan 8.310 nan 0.000 0.476 27 F N 0.597 120.297 119.950 -0.417 0.000 2.532 27 F HA 0.604 5.132 4.527 0.001 0.000 0.321 27 F C 0.290 175.663 175.800 -0.713 0.000 1.089 27 F CA -0.665 56.997 58.000 -0.564 0.000 0.926 27 F CB 1.959 40.678 39.000 -0.468 0.000 1.168 27 F HN 0.770 nan 8.300 nan 0.000 0.459 28 E N 3.048 122.851 120.200 -0.661 0.000 2.171 28 E HA 0.579 4.930 4.350 0.001 0.000 0.271 28 E C -1.705 174.541 176.600 -0.589 0.000 0.916 28 E CA -0.383 55.783 56.400 -0.389 0.000 0.774 28 E CB 1.098 30.773 29.700 -0.042 0.000 1.128 28 E HN 0.469 nan 8.360 nan 0.000 0.403 29 F N 3.029 123.006 119.950 0.045 0.000 2.639 29 F HA 0.592 5.119 4.527 0.001 0.000 0.339 29 F C -0.443 175.371 175.800 0.024 0.000 1.071 29 F CA -1.063 56.908 58.000 -0.048 0.000 0.994 29 F CB 1.155 40.033 39.000 -0.202 0.000 1.341 29 F HN 0.407 nan 8.300 nan 0.000 0.498 30 F N -1.205 118.830 119.950 0.140 0.000 2.588 30 F HA 0.796 5.324 4.527 0.001 0.000 0.310 30 F C -3.309 172.508 175.800 0.028 0.000 1.082 30 F CA -3.595 54.436 58.000 0.052 0.000 0.929 30 F CB 0.756 39.782 39.000 0.044 0.000 1.254 30 F HN 0.049 nan 8.300 nan 0.000 0.455 31 P HA 0.104 nan 4.420 nan 0.000 0.261 31 P C -2.413 174.992 177.300 0.175 0.000 1.183 31 P CA -0.348 62.833 63.100 0.135 0.000 0.761 31 P CB 0.073 31.866 31.700 0.155 0.000 0.785 32 P HA 0.096 nan 4.420 nan 0.000 0.271 32 P C 0.389 177.764 177.300 0.125 0.000 1.216 32 P CA 0.149 63.280 63.100 0.051 0.000 0.776 32 P CB 0.769 32.459 31.700 -0.016 0.000 0.881 33 R N 0.679 121.269 120.500 0.150 0.000 2.397 33 R HA 0.279 4.619 4.340 0.001 0.000 0.241 33 R C 1.162 177.513 176.300 0.084 0.000 0.914 33 R CA 1.030 57.200 56.100 0.116 0.000 1.071 33 R CB -0.688 29.684 30.300 0.121 0.000 1.116 33 R HN 0.781 nan 8.270 nan 0.000 0.524 34 T N -6.492 108.110 114.554 0.080 0.000 2.864 34 T HA 0.581 4.932 4.350 0.001 0.000 0.299 34 T C 1.384 176.118 174.700 0.057 0.000 1.166 34 T CA 0.275 62.412 62.100 0.061 0.000 1.007 34 T CB 1.376 70.279 68.868 0.057 0.000 1.219 34 T HN 0.249 nan 8.240 nan 0.000 0.506 35 S N 0.386 116.115 115.700 0.048 0.000 2.382 35 S HA -0.079 4.392 4.470 0.001 0.000 0.228 35 S C 1.701 176.328 174.600 0.044 0.000 1.027 35 S CA 1.932 60.160 58.200 0.046 0.000 0.991 35 S CB -0.837 62.383 63.200 0.034 0.000 0.823 35 S HN 0.819 nan 8.310 nan 0.000 0.469 36 E N 0.399 120.622 120.200 0.037 0.000 2.038 36 E HA -0.123 4.228 4.350 0.001 0.000 0.195 36 E C 1.965 178.581 176.600 0.026 0.000 1.000 36 E CA 1.435 57.853 56.400 0.030 0.000 0.803 36 E CB -0.353 29.365 29.700 0.029 0.000 0.750 36 E HN 0.647 nan 8.360 nan 0.000 0.448 37 M N 0.869 120.487 119.600 0.031 0.000 2.213 37 M HA -0.138 4.343 4.480 0.001 0.000 0.263 37 M C 1.934 178.213 176.300 -0.035 0.000 1.062 37 M CA 1.669 56.971 55.300 0.003 0.000 1.105 37 M CB -0.194 32.431 32.600 0.041 0.000 1.385 37 M HN 0.171 nan 8.290 nan 0.000 0.417 38 E N -0.645 119.567 120.200 0.021 0.000 2.051 38 E HA -0.304 4.047 4.350 0.001 0.000 0.192 38 E C 2.055 178.738 176.600 0.139 0.000 0.991 38 E CA 1.705 58.151 56.400 0.076 0.000 0.799 38 E CB -0.283 29.509 29.700 0.154 0.000 0.748 38 E HN 0.778 nan 8.360 nan 0.000 0.449 39 Q N -0.175 119.689 119.800 0.107 0.000 2.050 39 Q HA -0.156 4.184 4.340 0.001 0.000 0.202 39 Q C 2.015 178.043 176.000 0.048 0.000 0.980 39 Q CA 2.247 58.113 55.803 0.104 0.000 0.840 39 Q CB -0.104 28.665 28.738 0.053 0.000 0.898 39 Q HN 0.224 nan 8.270 nan 0.000 0.424 40 T N 1.831 116.379 114.554 -0.009 0.000 2.684 40 T HA -0.182 4.169 4.350 0.001 0.000 0.267 40 T C 1.750 176.375 174.700 -0.125 0.000 1.036 40 T CA 1.332 63.401 62.100 -0.053 0.000 1.148 40 T CB -0.398 68.439 68.868 -0.052 0.000 0.863 40 T HN 0.291 nan 8.240 nan 0.000 0.436 41 L N -0.071 121.021 121.223 -0.217 0.000 1.990 41 L HA -0.063 4.278 4.340 0.001 0.000 0.213 41 L C 2.043 178.585 176.870 -0.547 0.000 1.072 41 L CA 1.776 56.347 54.840 -0.448 0.000 0.755 41 L CB -0.882 40.803 42.059 -0.623 0.000 0.889 41 L HN 0.406 nan 8.230 nan 0.000 0.432 42 W N -0.212 120.973 121.300 -0.193 0.000 2.425 42 W HA -0.120 4.541 4.660 0.001 0.000 0.277 42 W C 2.384 178.804 176.519 -0.165 0.000 1.231 42 W CA 0.722 57.956 57.345 -0.185 0.000 1.248 42 W CB -0.480 28.903 29.460 -0.128 0.000 1.117 42 W HN 0.257 nan 8.180 nan 0.000 0.568 43 N N -0.163 118.549 118.700 0.020 0.000 2.135 43 N HA -0.125 4.616 4.740 0.001 0.000 0.186 43 N C 1.733 177.190 175.510 -0.089 0.000 1.027 43 N CA 1.742 54.778 53.050 -0.022 0.000 0.849 43 N CB -0.972 37.494 38.487 -0.034 0.000 1.002 43 N HN -0.031 nan 8.380 nan 0.000 0.425 44 S N 1.312 116.927 115.700 -0.141 0.000 2.368 44 S HA 0.004 4.475 4.470 0.001 0.000 0.225 44 S C 2.118 176.596 174.600 -0.204 0.000 1.030 44 S CA 0.610 58.721 58.200 -0.148 0.000 0.999 44 S CB -0.213 62.932 63.200 -0.091 0.000 0.844 44 S HN 0.258 nan 8.310 nan 0.000 0.459 45 I N 1.848 122.196 120.570 -0.369 0.000 2.163 45 I HA -0.230 3.941 4.170 0.001 0.000 0.243 45 I C 2.107 178.148 176.117 -0.128 0.000 1.085 45 I CA 1.319 62.376 61.300 -0.406 0.000 1.347 45 I CB -0.444 37.237 38.000 -0.530 0.000 1.044 45 I HN 0.227 nan 8.210 nan 0.000 0.408 46 D N 0.296 120.666 120.400 -0.051 0.000 2.117 46 D HA -0.200 4.440 4.640 0.001 0.000 0.197 46 D C 2.181 178.468 176.300 -0.020 0.000 0.987 46 D CA 1.142 55.140 54.000 -0.002 0.000 0.829 46 D CB -0.228 40.582 40.800 0.016 0.000 0.961 46 D HN 0.162 nan 8.370 nan 0.000 0.460 47 R N 1.079 121.542 120.500 -0.062 0.000 2.070 47 R HA -0.043 4.298 4.340 0.001 0.000 0.233 47 R C 2.380 178.678 176.300 -0.003 0.000 1.137 47 R CA 1.080 57.133 56.100 -0.078 0.000 0.945 47 R CB -0.820 29.380 30.300 -0.167 0.000 0.845 47 R HN 0.149 nan 8.270 nan 0.000 0.430 48 L N 0.854 122.031 121.223 -0.078 0.000 2.291 48 L HA -0.063 4.278 4.340 0.001 0.000 0.214 48 L C 2.307 179.187 176.870 0.016 0.000 1.120 48 L CA 1.230 55.969 54.840 -0.169 0.000 0.799 48 L CB -0.490 41.190 42.059 -0.631 0.000 0.925 48 L HN 0.385 nan 8.230 nan 0.000 0.446 49 S N -0.736 114.997 115.700 0.055 0.000 2.423 49 S HA -0.168 4.303 4.470 0.001 0.000 0.231 49 S C 2.117 176.789 174.600 0.120 0.000 1.014 49 S CA 1.034 59.303 58.200 0.116 0.000 0.965 49 S CB -0.545 62.705 63.200 0.085 0.000 0.785 49 S HN 0.538 nan 8.310 nan 0.000 0.495 50 S N 1.800 117.565 115.700 0.108 0.000 2.507 50 S HA 0.135 4.606 4.470 0.001 0.000 0.235 50 S C 1.568 176.238 174.600 0.117 0.000 0.988 50 S CA 0.569 58.836 58.200 0.111 0.000 0.944 50 S CB -0.795 62.479 63.200 0.122 0.000 0.762 50 S HN 0.587 nan 8.310 nan 0.000 0.526 51 L N 0.303 121.608 121.223 0.137 0.000 2.558 51 L HA 0.252 4.592 4.340 0.001 0.000 0.225 51 L C 0.299 177.245 176.870 0.127 0.000 1.128 51 L CA -0.086 54.822 54.840 0.113 0.000 0.868 51 L CB -0.494 41.644 42.059 0.131 0.000 1.006 51 L HN 0.200 nan 8.230 nan 0.000 0.454 52 K N 0.303 120.789 120.400 0.144 0.000 3.653 52 K HA -0.130 4.191 4.320 0.001 0.000 0.275 52 K C -2.223 174.446 176.600 0.115 0.000 0.962 52 K CA -0.017 56.344 56.287 0.123 0.000 0.773 52 K CB -1.473 31.078 32.500 0.085 0.000 1.463 52 K HN 0.261 nan 8.250 nan 0.000 0.450 53 P HA -0.004 nan 4.420 nan 0.000 0.271 53 P C 0.687 178.006 177.300 0.031 0.000 1.218 53 P CA -0.062 63.045 63.100 0.012 0.000 0.780 53 P CB 0.959 32.654 31.700 -0.009 0.000 0.901 54 K N 1.669 122.064 120.400 -0.007 0.000 2.160 54 K HA -0.132 4.189 4.320 0.001 0.000 0.206 54 K C 0.476 177.255 176.600 0.298 0.000 1.047 54 K CA 1.411 57.780 56.287 0.136 0.000 0.930 54 K CB -0.187 32.423 32.500 0.183 0.000 0.720 54 K HN 0.644 nan 8.250 nan 0.000 0.450 55 F N -3.176 116.834 119.950 0.101 0.000 2.842 55 F HA 0.376 4.904 4.527 0.001 0.000 0.319 55 F C -1.513 174.388 175.800 0.168 0.000 1.159 55 F CA -1.600 56.491 58.000 0.152 0.000 0.902 55 F CB 0.926 40.049 39.000 0.206 0.000 1.311 55 F HN -0.260 nan 8.300 nan 0.000 0.453 56 V N -0.071 120.070 119.914 0.377 0.000 2.962 56 V HA 0.969 5.090 4.120 0.001 0.000 0.313 56 V C -0.673 175.692 176.094 0.452 0.000 1.099 56 V CA -0.277 62.222 62.300 0.333 0.000 0.971 56 V CB 1.041 33.157 31.823 0.489 0.000 1.028 56 V HN 1.575 nan 8.190 nan 0.000 0.430 57 S N 1.416 117.352 115.700 0.393 0.000 2.599 57 S HA 0.923 5.394 4.470 0.001 0.000 0.287 57 S C -1.000 173.714 174.600 0.191 0.000 1.105 57 S CA -0.772 57.637 58.200 0.349 0.000 0.899 57 S CB 1.893 65.435 63.200 0.569 0.000 1.100 57 S HN 1.321 nan 8.310 nan 0.000 0.482 58 V N 2.333 122.250 119.914 0.005 0.000 2.531 58 V HA 0.538 4.658 4.120 0.001 0.000 0.301 58 V C 0.645 176.491 176.094 -0.412 0.000 1.034 58 V CA -0.545 61.707 62.300 -0.080 0.000 0.865 58 V CB 1.577 33.429 31.823 0.049 0.000 0.995 58 V HN 1.193 nan 8.190 nan 0.000 0.424 59 T N 1.485 115.810 114.554 -0.383 0.000 2.795 59 T HA 0.239 4.590 4.350 0.001 0.000 0.314 59 T C -0.675 174.091 174.700 0.110 0.000 1.069 59 T CA 0.140 62.077 62.100 -0.273 0.000 1.071 59 T CB 0.531 69.417 68.868 0.030 0.000 0.988 59 T HN 0.560 nan 8.240 nan 0.000 0.543 60 Y N 0.727 121.074 120.300 0.077 0.000 2.338 60 Y HA 0.566 5.116 4.550 0.001 0.000 0.328 60 Y C 0.396 176.356 175.900 0.100 0.000 0.965 60 Y CA -0.727 57.441 58.100 0.113 0.000 1.208 60 Y CB 0.967 39.516 38.460 0.149 0.000 1.132 60 Y HN 1.093 nan 8.280 nan 0.000 0.469 61 G N 2.045 110.758 108.800 -0.146 0.000 2.494 61 G HA2 0.453 4.414 3.960 0.001 0.000 0.270 61 G HA3 0.453 4.414 3.960 0.001 0.000 0.270 61 G C 0.343 175.099 174.900 -0.240 0.000 1.423 61 G CA -0.075 44.944 45.100 -0.134 0.000 1.055 61 G HN 0.802 nan 8.290 nan 0.000 0.536 62 A N -1.131 121.607 122.820 -0.136 0.000 1.909 62 A HA 0.413 4.734 4.320 0.001 0.000 0.210 62 A C 1.739 179.258 177.584 -0.108 0.000 1.273 62 A CA 1.221 53.192 52.037 -0.111 0.000 0.654 62 A CB -1.311 17.660 19.000 -0.047 0.000 0.945 62 A HN 1.396 nan 8.150 nan 0.000 0.471 63 N N 0.221 118.876 118.700 -0.076 0.000 2.293 63 N HA 0.318 5.059 4.740 0.001 0.000 0.253 63 N C 1.224 176.695 175.510 -0.066 0.000 1.248 63 N CA 0.989 54.008 53.050 -0.053 0.000 0.845 63 N CB -0.448 38.020 38.487 -0.032 0.000 1.073 63 N HN 0.923 nan 8.380 nan 0.000 0.464 64 S N 0.518 116.194 115.700 -0.040 0.000 2.370 64 S HA 0.022 4.493 4.470 0.001 0.000 0.226 64 S C 2.505 177.093 174.600 -0.021 0.000 1.033 64 S CA 2.198 60.380 58.200 -0.030 0.000 1.011 64 S CB -0.790 62.402 63.200 -0.013 0.000 0.852 64 S HN 1.318 nan 8.310 nan 0.000 0.457 65 G N 0.599 109.392 108.800 -0.012 0.000 2.422 65 G HA2 -0.117 3.844 3.960 0.001 0.000 0.218 65 G HA3 -0.117 3.844 3.960 0.001 0.000 0.218 65 G C 1.448 176.356 174.900 0.013 0.000 1.146 65 G CA 1.028 46.130 45.100 0.004 0.000 0.769 65 G HN 0.696 nan 8.290 nan 0.000 0.547 66 E N 0.241 120.437 120.200 -0.006 0.000 2.047 66 E HA -0.074 4.276 4.350 0.001 0.000 0.191 66 E C 2.732 179.327 176.600 -0.008 0.000 0.987 66 E CA 0.507 56.906 56.400 -0.001 0.000 0.799 66 E CB -0.131 29.553 29.700 -0.028 0.000 0.752 66 E HN 0.327 nan 8.360 nan 0.000 0.449 67 R N 0.414 120.858 120.500 -0.093 0.000 2.152 67 R HA -0.141 4.200 4.340 0.001 0.000 0.232 67 R C 2.299 178.728 176.300 0.215 0.000 1.117 67 R CA 1.500 57.538 56.100 -0.104 0.000 0.981 67 R CB -0.581 29.553 30.300 -0.277 0.000 0.870 67 R HN 0.361 nan 8.270 nan 0.000 0.451 68 D N 0.622 121.091 120.400 0.114 0.000 2.178 68 D HA -0.125 4.515 4.640 0.001 0.000 0.202 68 D C 2.245 178.654 176.300 0.182 0.000 0.974 68 D CA 1.486 55.549 54.000 0.106 0.000 0.841 68 D CB -0.533 40.284 40.800 0.029 0.000 0.953 68 D HN 0.472 nan 8.370 nan 0.000 0.478 69 R N 0.095 120.691 120.500 0.160 0.000 2.115 69 R HA -0.025 4.315 4.340 0.001 0.000 0.230 69 R C 2.627 179.061 176.300 0.222 0.000 1.111 69 R CA 2.004 58.204 56.100 0.168 0.000 0.976 69 R CB -1.746 28.631 30.300 0.128 0.000 0.870 69 R HN 0.505 nan 8.270 nan 0.000 0.445 70 T N 0.207 114.929 114.554 0.280 0.000 2.652 70 T HA -0.161 4.189 4.350 0.001 0.000 0.267 70 T C 1.842 176.731 174.700 0.314 0.000 1.039 70 T CA 1.807 64.090 62.100 0.305 0.000 1.153 70 T CB -0.431 68.709 68.868 0.453 0.000 0.863 70 T HN 0.770 nan 8.240 nan 0.000 0.428 71 H N 0.598 119.841 119.070 0.288 0.000 2.319 71 H HA -0.010 4.547 4.556 0.001 0.000 0.299 71 H C 2.693 178.148 175.328 0.212 0.000 1.092 71 H CA 1.584 57.796 56.048 0.274 0.000 1.302 71 H CB -0.637 29.203 29.762 0.130 0.000 1.373 71 H HN 0.263 nan 8.280 nan 0.000 0.497 72 S N -0.050 115.838 115.700 0.313 0.000 2.353 72 S HA -0.153 4.318 4.470 0.001 0.000 0.222 72 S C 2.171 176.923 174.600 0.252 0.000 1.035 72 S CA 1.563 59.902 58.200 0.231 0.000 1.025 72 S CB -0.420 62.893 63.200 0.189 0.000 0.902 72 S HN 0.363 nan 8.310 nan 0.000 0.440 73 I N 1.477 122.200 120.570 0.255 0.000 2.286 73 I HA -0.154 4.016 4.170 0.001 0.000 0.248 73 I C 2.206 178.459 176.117 0.227 0.000 1.115 73 I CA 0.808 62.265 61.300 0.261 0.000 1.392 73 I CB -0.380 37.678 38.000 0.098 0.000 1.065 73 I HN 0.344 nan 8.210 nan 0.000 0.418 74 I N 1.123 121.810 120.570 0.196 0.000 2.179 74 I HA -0.308 3.863 4.170 0.001 0.000 0.242 74 I C 2.578 178.809 176.117 0.190 0.000 1.088 74 I CA 1.674 63.078 61.300 0.173 0.000 1.357 74 I CB -1.096 37.004 38.000 0.167 0.000 1.051 74 I HN 0.319 nan 8.210 nan 0.000 0.409 75 K N 0.983 121.508 120.400 0.208 0.000 2.026 75 K HA -0.156 4.165 4.320 0.001 0.000 0.208 75 K C 2.171 178.870 176.600 0.165 0.000 1.048 75 K CA 1.738 58.130 56.287 0.173 0.000 0.929 75 K CB -0.471 32.126 32.500 0.161 0.000 0.713 75 K HN 0.320 nan 8.250 nan 0.000 0.439 76 G N 1.472 110.399 108.800 0.211 0.000 2.469 76 G HA2 -0.245 3.715 3.960 0.001 0.000 0.220 76 G HA3 -0.245 3.715 3.960 0.001 0.000 0.220 76 G C 1.512 176.579 174.900 0.279 0.000 1.136 76 G CA 1.095 46.317 45.100 0.204 0.000 0.759 76 G HN 0.311 nan 8.290 nan 0.000 0.562 77 I N 1.179 121.950 120.570 0.335 0.000 2.252 77 I HA -0.067 4.104 4.170 0.001 0.000 0.245 77 I C 3.407 179.624 176.117 0.168 0.000 1.102 77 I CA 1.577 63.027 61.300 0.251 0.000 1.385 77 I CB -0.274 37.813 38.000 0.145 0.000 1.064 77 I HN 0.309 nan 8.210 nan 0.000 0.414 78 K N 0.341 120.828 120.400 0.145 0.000 2.026 78 K HA -0.216 4.105 4.320 0.001 0.000 0.208 78 K C 1.687 178.340 176.600 0.088 0.000 1.048 78 K CA 2.078 58.432 56.287 0.111 0.000 0.929 78 K CB -1.022 31.539 32.500 0.103 0.000 0.713 78 K HN 0.304 nan 8.250 nan 0.000 0.439 79 D N -0.345 120.104 120.400 0.082 0.000 2.084 79 D HA -0.116 4.525 4.640 0.001 0.000 0.196 79 D C 2.053 178.376 176.300 0.039 0.000 0.985 79 D CA 1.195 55.224 54.000 0.049 0.000 0.826 79 D CB -0.187 40.632 40.800 0.031 0.000 0.978 79 D HN 0.456 nan 8.370 nan 0.000 0.456 80 R N 0.197 120.726 120.500 0.047 0.000 2.115 80 R HA -0.079 4.262 4.340 0.001 0.000 0.226 80 R C 1.774 178.108 176.300 0.058 0.000 1.100 80 R CA 1.739 57.860 56.100 0.035 0.000 0.980 80 R CB 0.066 30.384 30.300 0.030 0.000 0.875 80 R HN 0.340 nan 8.270 nan 0.000 0.445 81 T N -5.178 109.427 114.554 0.085 0.000 2.978 81 T HA 0.219 4.569 4.350 0.001 0.000 0.248 81 T C 1.256 176.002 174.700 0.078 0.000 1.018 81 T CA 0.581 62.731 62.100 0.083 0.000 1.026 81 T CB 0.743 69.673 68.868 0.102 0.000 1.032 81 T HN 0.312 nan 8.240 nan 0.000 0.485 82 G N 1.687 110.535 108.800 0.079 0.000 2.148 82 G HA2 -0.197 3.764 3.960 0.001 0.000 0.254 82 G HA3 -0.197 3.764 3.960 0.001 0.000 0.254 82 G C -0.086 174.866 174.900 0.086 0.000 0.981 82 G CA 0.354 45.497 45.100 0.071 0.000 0.670 82 G HN 0.658 nan 8.290 nan 0.000 0.528 83 L N 0.209 121.497 121.223 0.109 0.000 2.379 83 L HA 0.462 4.803 4.340 0.001 0.000 0.269 83 L C 1.004 177.964 176.870 0.149 0.000 1.084 83 L CA -0.785 54.136 54.840 0.135 0.000 0.802 83 L CB 1.159 43.315 42.059 0.161 0.000 1.175 83 L HN 0.317 nan 8.230 nan 0.000 0.448 84 E N 1.748 122.052 120.200 0.174 0.000 2.351 84 E HA 0.281 4.632 4.350 0.001 0.000 0.266 84 E C -0.831 175.909 176.600 0.233 0.000 1.031 84 E CA -0.445 56.067 56.400 0.187 0.000 0.911 84 E CB 0.884 30.713 29.700 0.215 0.000 0.986 84 E HN 0.604 nan 8.360 nan 0.000 0.446 85 A N 3.941 126.863 122.820 0.169 0.000 2.287 85 A HA 0.629 4.949 4.320 0.001 0.000 0.317 85 A C -0.605 177.018 177.584 0.065 0.000 1.220 85 A CA -0.328 51.805 52.037 0.160 0.000 0.835 85 A CB 1.361 20.443 19.000 0.136 0.000 1.180 85 A HN 0.642 nan 8.150 nan 0.000 0.500 86 A N 5.411 128.248 122.820 0.028 0.000 2.256 86 A HA 0.756 5.077 4.320 0.001 0.000 0.317 86 A C -2.637 174.875 177.584 -0.121 0.000 1.318 86 A CA -1.676 50.221 52.037 -0.233 0.000 0.894 86 A CB 0.410 18.917 19.000 -0.822 0.000 1.165 86 A HN 0.596 nan 8.150 nan 0.000 0.525 87 P HA 0.199 nan 4.420 nan 0.000 0.277 87 P C -0.713 176.551 177.300 -0.060 0.000 1.240 87 P CA -0.027 62.977 63.100 -0.159 0.000 0.798 87 P CB 0.704 32.148 31.700 -0.427 0.000 0.979 88 H N 0.707 119.701 119.070 -0.127 0.000 2.481 88 H HA 0.487 5.043 4.556 0.001 0.000 0.339 88 H C -0.460 174.698 175.328 -0.284 0.000 1.131 88 H CA -0.752 55.232 56.048 -0.107 0.000 1.301 88 H CB 1.377 31.180 29.762 0.068 0.000 1.476 88 H HN 0.257 nan 8.280 nan 0.000 0.529 89 L N 2.347 123.455 121.223 -0.192 0.000 2.470 89 L HA 0.245 4.586 4.340 0.001 0.000 0.268 89 L C -0.362 176.439 176.870 -0.115 0.000 0.964 89 L CA -0.390 54.194 54.840 -0.426 0.000 0.839 89 L CB 1.955 43.780 42.059 -0.390 0.000 1.276 89 L HN 0.765 nan 8.230 nan 0.000 0.403 90 T N 0.074 114.664 114.554 0.059 0.000 2.925 90 T HA 0.434 4.785 4.350 0.001 0.000 0.285 90 T C 0.698 175.462 174.700 0.106 0.000 1.021 90 T CA -0.255 61.926 62.100 0.135 0.000 1.042 90 T CB 1.235 70.243 68.868 0.233 0.000 1.037 90 T HN 0.853 nan 8.240 nan 0.000 0.481 91 C N 1.793 121.129 119.300 0.059 0.000 2.492 91 C HA 0.565 5.026 4.460 0.001 0.000 0.317 91 C C 0.284 175.290 174.990 0.027 0.000 1.347 91 C CA -1.139 57.901 59.018 0.037 0.000 1.759 91 C CB -2.084 25.659 27.740 0.005 0.000 2.127 91 C HN 0.675 nan 8.230 nan 0.000 0.579 92 I N 1.946 122.549 120.570 0.055 0.000 2.392 92 I HA 0.438 4.609 4.170 0.001 0.000 0.295 92 I C 1.001 177.148 176.117 0.051 0.000 0.985 92 I CA 1.385 62.704 61.300 0.031 0.000 1.221 92 I CB 0.272 38.288 38.000 0.028 0.000 1.366 92 I HN 0.598 nan 8.210 nan 0.000 0.467 93 D N 3.472 123.888 120.400 0.027 0.000 2.800 93 D HA 0.090 4.731 4.640 0.001 0.000 0.232 93 D C 0.109 176.439 176.300 0.050 0.000 1.137 93 D CA 0.938 54.956 54.000 0.030 0.000 0.718 93 D CB -1.530 39.285 40.800 0.026 0.000 1.084 93 D HN 1.197 nan 8.370 nan 0.000 0.432 94 A N -0.426 122.423 122.820 0.047 0.000 2.532 94 A HA 0.851 5.172 4.320 0.001 0.000 0.296 94 A C 0.286 177.892 177.584 0.037 0.000 1.058 94 A CA 0.467 52.539 52.037 0.058 0.000 0.729 94 A CB 1.068 20.127 19.000 0.098 0.000 1.285 94 A HN 1.667 nan 8.150 nan 0.000 0.396 95 T N 0.486 115.059 114.554 0.031 0.000 2.882 95 T HA 0.529 4.879 4.350 0.001 0.000 0.287 95 T C -1.777 172.938 174.700 0.024 0.000 1.014 95 T CA -1.297 60.816 62.100 0.021 0.000 1.049 95 T CB 0.831 69.710 68.868 0.018 0.000 1.001 95 T HN 0.202 nan 8.240 nan 0.000 0.525 96 P HA -0.073 nan 4.420 nan 0.000 0.216 96 P C 0.671 177.984 177.300 0.023 0.000 1.150 96 P CA 1.166 64.276 63.100 0.018 0.000 0.843 96 P CB -0.052 31.656 31.700 0.014 0.000 0.787 97 D N -0.805 119.609 120.400 0.022 0.000 2.117 97 D HA -0.140 4.501 4.640 0.001 0.000 0.198 97 D C 1.880 178.199 176.300 0.032 0.000 0.982 97 D CA 0.992 55.007 54.000 0.025 0.000 0.828 97 D CB -0.481 40.331 40.800 0.020 0.000 0.967 97 D HN 0.321 nan 8.370 nan 0.000 0.464 98 E N 0.355 120.576 120.200 0.035 0.000 2.077 98 E HA -0.128 4.223 4.350 0.001 0.000 0.193 98 E C 2.226 178.860 176.600 0.056 0.000 0.989 98 E CA 0.572 56.999 56.400 0.045 0.000 0.800 98 E CB -0.148 29.582 29.700 0.051 0.000 0.746 98 E HN 0.297 nan 8.360 nan 0.000 0.452 99 L N 0.691 121.945 121.223 0.051 0.000 2.012 99 L HA -0.207 4.134 4.340 0.001 0.000 0.210 99 L C 2.621 179.523 176.870 0.052 0.000 1.073 99 L CA 1.348 56.217 54.840 0.048 0.000 0.748 99 L CB -0.491 41.584 42.059 0.027 0.000 0.891 99 L HN 0.075 nan 8.230 nan 0.000 0.431 100 R N -0.668 119.862 120.500 0.049 0.000 2.096 100 R HA -0.115 4.226 4.340 0.001 0.000 0.235 100 R C 2.298 178.648 176.300 0.083 0.000 1.127 100 R CA 1.782 57.919 56.100 0.063 0.000 0.968 100 R CB -0.674 29.654 30.300 0.046 0.000 0.861 100 R HN 0.373 nan 8.270 nan 0.000 0.440 101 T N 1.540 116.135 114.554 0.068 0.000 2.701 101 T HA -0.074 4.277 4.350 0.001 0.000 0.263 101 T C 1.954 176.705 174.700 0.085 0.000 1.040 101 T CA 1.156 63.297 62.100 0.068 0.000 1.147 101 T CB -0.165 68.731 68.868 0.045 0.000 0.865 101 T HN 0.134 nan 8.240 nan 0.000 0.426 102 I N 1.391 122.010 120.570 0.082 0.000 2.264 102 I HA -0.225 3.946 4.170 0.001 0.000 0.248 102 I C 2.869 179.082 176.117 0.160 0.000 1.111 102 I CA 1.153 62.503 61.300 0.083 0.000 1.382 102 I CB -0.461 37.613 38.000 0.124 0.000 1.060 102 I HN 0.214 nan 8.210 nan 0.000 0.418 103 A N 0.799 123.739 122.820 0.200 0.000 1.873 103 A HA -0.162 4.159 4.320 0.001 0.000 0.215 103 A C 2.413 180.299 177.584 0.503 0.000 1.186 103 A CA 1.228 53.444 52.037 0.298 0.000 0.616 103 A CB -0.497 18.584 19.000 0.135 0.000 0.823 103 A HN 0.282 nan 8.150 nan 0.000 0.442 104 R N -0.285 120.408 120.500 0.322 0.000 2.096 104 R HA -0.130 4.211 4.340 0.001 0.000 0.235 104 R C 1.561 178.049 176.300 0.314 0.000 1.127 104 R CA 1.525 57.798 56.100 0.288 0.000 0.968 104 R CB -0.446 29.945 30.300 0.152 0.000 0.861 104 R HN 0.483 nan 8.270 nan 0.000 0.440 105 D N -0.136 120.402 120.400 0.229 0.000 2.097 105 D HA -0.159 4.482 4.640 0.001 0.000 0.195 105 D C 1.748 178.202 176.300 0.255 0.000 0.989 105 D CA 1.242 55.344 54.000 0.170 0.000 0.827 105 D CB -0.365 40.466 40.800 0.051 0.000 0.966 105 D HN 0.149 nan 8.370 nan 0.000 0.456 106 Y N 0.218 120.696 120.300 0.296 0.000 2.128 106 Y HA -0.207 4.344 4.550 0.001 0.000 0.284 106 Y C 2.374 178.472 175.900 0.331 0.000 1.154 106 Y CA 0.812 59.085 58.100 0.288 0.000 1.149 106 Y CB -0.675 37.943 38.460 0.264 0.000 0.976 106 Y HN 0.201 nan 8.280 nan 0.000 0.505 107 W N 1.348 122.915 121.300 0.445 0.000 2.338 107 W HA -0.236 4.425 4.660 0.001 0.000 0.304 107 W C 1.293 177.871 176.519 0.099 0.000 1.212 107 W CA 1.908 59.357 57.345 0.173 0.000 1.264 107 W CB -0.469 28.970 29.460 -0.036 0.000 1.142 107 W HN 0.143 nan 8.180 nan 0.000 0.512 108 N N 0.588 119.489 118.700 0.335 0.000 2.459 108 N HA -0.118 4.622 4.740 0.001 0.000 0.181 108 N C 0.729 176.296 175.510 0.095 0.000 1.046 108 N CA 0.832 53.998 53.050 0.193 0.000 0.904 108 N CB -0.564 38.046 38.487 0.204 0.000 0.964 108 N HN 0.236 nan 8.380 nan 0.000 0.444 109 N N 0.127 118.902 118.700 0.124 0.000 2.268 109 N HA 0.077 4.817 4.740 0.001 0.000 0.204 109 N C 0.918 176.464 175.510 0.060 0.000 1.124 109 N CA 0.330 53.444 53.050 0.106 0.000 0.838 109 N CB 0.735 39.321 38.487 0.165 0.000 0.994 109 N HN 0.247 nan 8.380 nan 0.000 0.489 110 G N 0.775 109.554 108.800 -0.035 0.000 2.159 110 G HA2 -0.219 3.742 3.960 0.001 0.000 0.256 110 G HA3 -0.219 3.742 3.960 0.001 0.000 0.256 110 G C -0.090 174.763 174.900 -0.078 0.000 0.977 110 G CA -0.347 44.688 45.100 -0.109 0.000 0.652 110 G HN 0.232 nan 8.290 nan 0.000 0.531 111 I N 1.543 122.127 120.570 0.023 0.000 2.276 111 I HA 0.352 4.522 4.170 0.001 0.000 0.290 111 I C 0.893 177.076 176.117 0.110 0.000 1.109 111 I CA -0.581 60.765 61.300 0.076 0.000 1.229 111 I CB 0.601 38.694 38.000 0.155 0.000 1.452 111 I HN -0.017 nan 8.210 nan 0.000 0.497 112 R N 3.161 123.649 120.500 -0.019 0.000 2.426 112 R HA 0.190 4.531 4.340 0.001 0.000 0.263 112 R C 0.149 176.621 176.300 0.286 0.000 0.961 112 R CA -0.012 56.084 56.100 -0.008 0.000 1.086 112 R CB -0.470 29.601 30.300 -0.381 0.000 1.186 112 R HN 0.600 nan 8.270 nan 0.000 0.537 113 H N -0.393 118.747 119.070 0.117 0.000 2.840 113 H HA 0.493 5.050 4.556 0.001 0.000 0.340 113 H C -1.115 174.157 175.328 -0.094 0.000 1.004 113 H CA -0.561 55.493 56.048 0.009 0.000 1.288 113 H CB 1.209 30.893 29.762 -0.130 0.000 1.607 113 H HN -0.076 nan 8.280 nan 0.000 0.522 114 I N 5.253 125.854 120.570 0.051 0.000 2.582 114 I HA 0.180 4.351 4.170 0.001 0.000 0.292 114 I C -0.484 175.505 176.117 -0.214 0.000 1.066 114 I CA -1.192 59.957 61.300 -0.251 0.000 1.053 114 I CB 2.459 40.224 38.000 -0.391 0.000 1.241 114 I HN 0.323 nan 8.210 nan 0.000 0.421 115 V N 5.164 124.904 119.914 -0.290 0.000 2.339 115 V HA 0.348 4.469 4.120 0.001 0.000 0.261 115 V C 0.653 176.606 176.094 -0.234 0.000 1.058 115 V CA -0.533 61.593 62.300 -0.291 0.000 0.897 115 V CB 0.803 32.316 31.823 -0.517 0.000 1.052 115 V HN 0.796 nan 8.190 nan 0.000 0.480 116 A N 7.410 130.133 122.820 -0.162 0.000 2.350 116 A HA 0.730 5.051 4.320 0.001 0.000 0.293 116 A C -0.415 177.126 177.584 -0.072 0.000 1.231 116 A CA -0.035 51.932 52.037 -0.117 0.000 0.883 116 A CB -0.135 18.812 19.000 -0.089 0.000 1.133 116 A HN 0.784 nan 8.150 nan 0.000 0.533 117 L N 1.729 122.925 121.223 -0.044 0.000 2.333 117 L HA 0.554 4.895 4.340 0.001 0.000 0.263 117 L C 1.507 178.402 176.870 0.043 0.000 1.014 117 L CA -0.788 54.061 54.840 0.014 0.000 0.820 117 L CB 1.770 43.848 42.059 0.032 0.000 1.352 117 L HN 0.867 nan 8.230 nan 0.000 0.421 118 R N 1.066 121.604 120.500 0.063 0.000 2.066 118 R HA 0.286 4.627 4.340 0.001 0.000 0.224 118 R C 0.275 176.609 176.300 0.056 0.000 1.122 118 R CA 0.951 57.079 56.100 0.046 0.000 0.974 118 R CB 0.208 30.530 30.300 0.037 0.000 0.871 118 R HN 0.920 nan 8.270 nan 0.000 0.435 119 G N 1.274 110.124 108.800 0.082 0.000 2.697 119 G HA2 -0.149 3.812 3.960 0.001 0.000 0.686 119 G HA3 -0.149 3.812 3.960 0.001 0.000 0.686 119 G C -1.536 173.404 174.900 0.067 0.000 1.179 119 G CA -0.470 44.683 45.100 0.088 0.000 0.765 119 G HN 0.308 nan 8.290 nan 0.000 0.649 120 D N 0.733 121.172 120.400 0.065 0.000 2.425 120 D HA 0.273 4.914 4.640 0.001 0.000 0.247 120 D C 1.401 177.717 176.300 0.026 0.000 1.147 120 D CA 0.171 54.203 54.000 0.052 0.000 0.879 120 D CB 0.893 41.715 40.800 0.036 0.000 1.179 120 D HN 0.465 nan 8.370 nan 0.000 0.456 121 L N 4.739 125.974 121.223 0.019 0.000 2.540 121 L HA 0.070 4.411 4.340 0.001 0.000 0.276 121 L C -1.520 175.349 176.870 -0.000 0.000 1.212 121 L CA -1.193 53.647 54.840 -0.002 0.000 0.893 121 L CB -0.284 41.772 42.059 -0.005 0.000 1.138 121 L HN 0.165 nan 8.230 nan 0.000 0.491 122 P HA 0.221 nan 4.420 nan 0.000 0.271 122 P C -2.117 175.180 177.300 -0.005 0.000 1.233 122 P CA -0.924 62.174 63.100 -0.005 0.000 0.764 122 P CB -0.004 31.692 31.700 -0.006 0.000 0.825 130 M N 1.098 120.530 119.600 -0.280 0.000 2.363 130 M HA 0.741 5.222 4.480 0.001 0.000 0.343 130 M C -1.385 174.714 176.300 -0.335 0.000 1.165 130 M CA -0.681 54.501 55.300 -0.198 0.000 1.046 130 M CB 1.200 33.750 32.600 -0.084 0.000 1.648 130 M HN 0.549 nan 8.290 nan 0.000 0.452 131 Y N 1.630 121.922 120.300 -0.014 0.000 2.567 131 Y HA 0.555 5.106 4.550 0.001 0.000 0.333 131 Y C 1.113 177.002 175.900 -0.018 0.000 1.106 131 Y CA -0.200 57.887 58.100 -0.023 0.000 1.157 131 Y CB 1.506 39.947 38.460 -0.032 0.000 1.277 131 Y HN 0.863 nan 8.280 nan 0.000 0.490 132 A N 0.363 123.285 122.820 0.170 0.000 1.927 132 A HA -0.266 4.055 4.320 0.001 0.000 0.220 132 A C 2.202 179.825 177.584 0.065 0.000 1.185 132 A CA 2.679 54.767 52.037 0.084 0.000 0.639 132 A CB -1.388 17.657 19.000 0.076 0.000 0.820 132 A HN 0.831 nan 8.150 nan 0.000 0.451 133 S N 0.203 115.950 115.700 0.079 0.000 2.400 133 S HA -0.220 4.251 4.470 0.001 0.000 0.232 133 S C 1.407 176.033 174.600 0.044 0.000 1.025 133 S CA 1.498 59.724 58.200 0.044 0.000 0.993 133 S CB -0.583 62.631 63.200 0.024 0.000 0.808 133 S HN 0.596 nan 8.310 nan 0.000 0.478 134 D N 1.429 121.872 120.400 0.071 0.000 2.117 134 D HA -0.004 4.637 4.640 0.001 0.000 0.198 134 D C 1.924 178.240 176.300 0.027 0.000 0.982 134 D CA 0.845 54.876 54.000 0.052 0.000 0.828 134 D CB -0.441 40.400 40.800 0.067 0.000 0.967 134 D HN 0.366 nan 8.370 nan 0.000 0.464 135 L N 1.049 122.284 121.223 0.020 0.000 2.046 135 L HA -0.137 4.204 4.340 0.001 0.000 0.208 135 L C 2.259 179.119 176.870 -0.016 0.000 1.077 135 L CA 1.285 56.122 54.840 -0.006 0.000 0.747 135 L CB -0.566 41.483 42.059 -0.017 0.000 0.896 135 L HN -0.159 nan 8.230 nan 0.000 0.432 136 V N -0.550 119.360 119.914 -0.007 0.000 2.282 136 V HA -0.348 3.772 4.120 0.001 0.000 0.249 136 V C 2.484 178.581 176.094 0.006 0.000 1.057 136 V CA 2.377 64.672 62.300 -0.007 0.000 1.032 136 V CB -1.318 30.506 31.823 0.001 0.000 0.645 136 V HN 0.555 nan 8.190 nan 0.000 0.447 137 T N 0.198 114.758 114.554 0.010 0.000 2.708 137 T HA -0.170 4.181 4.350 0.001 0.000 0.266 137 T C 1.910 176.618 174.700 0.014 0.000 1.037 137 T CA 1.858 63.965 62.100 0.012 0.000 1.146 137 T CB -0.326 68.549 68.868 0.012 0.000 0.865 137 T HN 0.409 nan 8.240 nan 0.000 0.435 138 L N 0.604 121.834 121.223 0.011 0.000 2.012 138 L HA -0.077 4.263 4.340 0.001 0.000 0.210 138 L C 2.281 179.164 176.870 0.021 0.000 1.073 138 L CA 1.496 56.343 54.840 0.012 0.000 0.748 138 L CB -0.340 41.723 42.059 0.006 0.000 0.891 138 L HN 0.268 nan 8.230 nan 0.000 0.431 139 L N -0.308 120.918 121.223 0.006 0.000 2.046 139 L HA -0.213 4.128 4.340 0.001 0.000 0.208 139 L C 2.711 179.677 176.870 0.160 0.000 1.077 139 L CA 0.983 55.837 54.840 0.022 0.000 0.747 139 L CB -0.621 41.367 42.059 -0.118 0.000 0.896 139 L HN 0.225 nan 8.230 nan 0.000 0.432 140 K N 0.374 120.832 120.400 0.096 0.000 2.211 140 K HA -0.142 4.178 4.320 0.001 0.000 0.203 140 K C 1.888 178.503 176.600 0.026 0.000 1.050 140 K CA 1.171 57.506 56.287 0.080 0.000 0.945 140 K CB -0.107 32.418 32.500 0.041 0.000 0.732 140 K HN 0.481 nan 8.250 nan 0.000 0.451 141 E N 0.182 120.394 120.200 0.020 0.000 2.107 141 E HA -0.091 4.260 4.350 0.001 0.000 0.191 141 E C 2.010 178.591 176.600 -0.032 0.000 0.982 141 E CA 0.724 57.118 56.400 -0.010 0.000 0.809 141 E CB 0.054 29.752 29.700 -0.002 0.000 0.756 141 E HN -0.045 nan 8.360 nan 0.000 0.459 142 V N 0.984 120.905 119.914 0.012 0.000 2.307 142 V HA -0.090 4.031 4.120 0.001 0.000 0.245 142 V C 0.912 176.885 176.094 -0.202 0.000 1.045 142 V CA 1.406 63.702 62.300 -0.007 0.000 1.024 142 V CB -0.303 31.613 31.823 0.155 0.000 0.651 142 V HN 0.325 nan 8.190 nan 0.000 0.449 143 A N -1.068 121.602 122.820 -0.249 0.000 2.586 143 A HA 0.493 4.814 4.320 0.001 0.000 0.290 143 A C -1.115 176.145 177.584 -0.540 0.000 1.086 143 A CA -0.237 51.308 52.037 -0.819 0.000 0.665 143 A CB 0.730 18.534 19.000 -1.993 0.000 1.279 143 A HN 0.061 nan 8.150 nan 0.000 0.423 144 D N 0.775 120.801 120.400 -0.623 0.000 2.982 144 D HA 0.307 4.948 4.640 0.001 0.000 0.238 144 D C -0.433 175.937 176.300 0.117 0.000 1.168 144 D CA 0.189 54.109 54.000 -0.133 0.000 0.947 144 D CB -1.157 39.630 40.800 -0.022 0.000 1.147 144 D HN 0.290 nan 8.370 nan 0.000 0.450 145 F N 0.603 120.660 119.950 0.177 0.000 2.545 145 F HA 0.039 4.566 4.527 0.001 0.000 0.348 145 F C 1.428 177.296 175.800 0.114 0.000 1.163 145 F CA -0.086 58.073 58.000 0.266 0.000 1.331 145 F CB 0.462 39.569 39.000 0.178 0.000 1.138 145 F HN 0.006 nan 8.300 nan 0.000 0.602 146 D N 3.286 123.860 120.400 0.290 0.000 2.277 146 D HA 0.351 4.992 4.640 0.001 0.000 0.249 146 D C -0.688 175.662 176.300 0.085 0.000 1.134 146 D CA -0.041 53.973 54.000 0.023 0.000 0.863 146 D CB 0.462 41.125 40.800 -0.228 0.000 1.143 146 D HN 0.288 nan 8.370 nan 0.000 0.458 147 I N 2.285 122.868 120.570 0.022 0.000 2.465 147 I HA 0.242 4.413 4.170 0.001 0.000 0.291 147 I C -0.091 176.023 176.117 -0.005 0.000 1.014 147 I CA -0.710 60.614 61.300 0.041 0.000 1.093 147 I CB 1.999 40.014 38.000 0.025 0.000 1.267 147 I HN 0.152 nan 8.210 nan 0.000 0.431 148 S N 4.931 120.640 115.700 0.015 0.000 2.503 148 S HA 0.768 5.238 4.470 0.001 0.000 0.301 148 S C -0.386 174.170 174.600 -0.073 0.000 1.087 148 S CA -0.681 57.502 58.200 -0.027 0.000 1.042 148 S CB 2.301 65.497 63.200 -0.006 0.000 1.043 148 S HN 0.477 nan 8.310 nan 0.000 0.489 149 V N -0.527 119.347 119.914 -0.066 0.000 3.141 149 V HA 1.016 5.137 4.120 0.001 0.000 0.312 149 V C -0.196 175.852 176.094 -0.076 0.000 1.157 149 V CA -1.444 60.820 62.300 -0.061 0.000 1.041 149 V CB 1.225 33.036 31.823 -0.020 0.000 1.071 149 V HN 0.951 nan 8.190 nan 0.000 0.441 150 A N 1.051 123.831 122.820 -0.067 0.000 2.354 150 A HA 0.926 5.246 4.320 0.001 0.000 0.269 150 A C 0.255 177.713 177.584 -0.211 0.000 1.109 150 A CA 0.123 52.057 52.037 -0.170 0.000 0.800 150 A CB 0.474 19.392 19.000 -0.138 0.000 1.045 150 A HN 2.303 nan 8.150 nan 0.000 0.489 151 A N 1.251 123.831 122.820 -0.399 0.000 2.401 151 A HA 0.746 5.066 4.320 0.001 0.000 0.310 151 A C -1.555 175.596 177.584 -0.722 0.000 1.075 151 A CA -0.449 51.431 52.037 -0.262 0.000 0.746 151 A CB 0.910 19.939 19.000 0.048 0.000 1.277 151 A HN 0.815 nan 8.150 nan 0.000 0.425 152 Y N 1.560 121.675 120.300 -0.308 0.000 2.646 152 Y HA 0.363 4.914 4.550 0.001 0.000 0.334 152 Y C -2.117 173.283 175.900 -0.834 0.000 1.004 152 Y CA -1.947 55.908 58.100 -0.408 0.000 1.301 152 Y CB 1.577 39.936 38.460 -0.168 0.000 1.093 152 Y HN 0.518 nan 8.280 nan 0.000 0.530 153 P HA -0.169 nan 4.420 nan 0.000 0.217 153 P C 0.361 177.441 177.300 -0.366 0.000 1.148 153 P CA 1.658 64.180 63.100 -0.963 0.000 0.828 153 P CB 0.383 31.750 31.700 -0.555 0.000 0.783 154 E N -1.175 118.900 120.200 -0.207 0.000 2.499 154 E HA 0.228 4.579 4.350 0.001 0.000 0.199 154 E C -0.683 175.887 176.600 -0.050 0.000 1.016 154 E CA -0.283 56.066 56.400 -0.084 0.000 0.933 154 E CB 0.360 30.027 29.700 -0.055 0.000 1.050 154 E HN -0.183 nan 8.360 nan 0.000 0.462 155 V N 2.148 122.039 119.914 -0.038 0.000 3.456 155 V HA -0.238 3.883 4.120 0.001 0.000 0.495 155 V C 0.090 176.139 176.094 -0.075 0.000 0.682 155 V CA 0.306 62.603 62.300 -0.004 0.000 2.042 155 V CB -0.915 30.907 31.823 -0.000 0.000 2.479 155 V HN 0.616 nan 8.190 nan 0.000 0.506 156 H N 8.954 127.833 119.070 -0.318 0.000 3.034 156 H HA 0.075 4.632 4.556 0.001 0.000 0.324 156 H C -1.056 174.096 175.328 -0.292 0.000 1.015 156 H CA -0.536 55.148 56.048 -0.606 0.000 1.429 156 H CB 1.677 30.860 29.762 -0.964 0.000 1.429 156 H HN 0.523 nan 8.280 nan 0.000 0.585 157 P HA -0.142 nan 4.420 nan 0.000 0.224 157 P C 0.468 177.755 177.300 -0.022 0.000 1.142 157 P CA 1.234 64.211 63.100 -0.205 0.000 0.778 157 P CB 0.281 31.820 31.700 -0.270 0.000 0.764 158 E N -0.883 119.451 120.200 0.223 0.000 2.460 158 E HA 0.227 4.578 4.350 0.001 0.000 0.200 158 E C 0.735 177.376 176.600 0.068 0.000 1.011 158 E CA -0.376 56.123 56.400 0.164 0.000 0.912 158 E CB 0.226 30.048 29.700 0.203 0.000 0.953 158 E HN 0.159 nan 8.360 nan 0.000 0.494 159 A N 1.321 124.172 122.820 0.053 0.000 2.531 159 A HA 0.238 4.559 4.320 0.001 0.000 0.236 159 A C 1.419 178.997 177.584 -0.009 0.000 1.062 159 A CA 0.798 52.828 52.037 -0.012 0.000 0.760 159 A CB 0.276 19.268 19.000 -0.014 0.000 0.995 159 A HN 0.249 nan 8.150 nan 0.000 0.501 160 K N 0.807 121.194 120.400 -0.022 0.000 2.288 160 K HA 0.273 4.594 4.320 0.001 0.000 0.201 160 K C 0.795 177.388 176.600 -0.011 0.000 1.048 160 K CA 1.738 58.016 56.287 -0.016 0.000 0.956 160 K CB -0.749 31.737 32.500 -0.024 0.000 0.746 160 K HN 2.167 nan 8.250 nan 0.000 0.461 161 S N -4.753 110.941 115.700 -0.009 0.000 2.645 161 S HA 0.565 5.035 4.470 0.001 0.000 0.268 161 S C 1.009 175.614 174.600 0.008 0.000 1.110 161 S CA -0.074 58.125 58.200 -0.001 0.000 0.823 161 S CB 0.897 64.095 63.200 -0.004 0.000 1.091 161 S HN 0.772 nan 8.310 nan 0.000 0.466 162 A N 0.711 123.542 122.820 0.019 0.000 1.940 162 A HA -0.081 4.240 4.320 0.001 0.000 0.219 162 A C 2.021 179.630 177.584 0.042 0.000 1.176 162 A CA 2.254 54.316 52.037 0.042 0.000 0.631 162 A CB -1.203 17.825 19.000 0.046 0.000 0.814 162 A HN 0.774 nan 8.150 nan 0.000 0.446 163 Q N -0.305 119.505 119.800 0.018 0.000 2.050 163 Q HA 0.006 4.346 4.340 0.001 0.000 0.202 163 Q C 2.394 178.393 176.000 -0.001 0.000 0.980 163 Q CA 1.941 57.747 55.803 0.005 0.000 0.840 163 Q CB -0.659 28.075 28.738 -0.007 0.000 0.898 163 Q HN 0.645 nan 8.270 nan 0.000 0.424 164 A N 0.674 123.488 122.820 -0.010 0.000 1.883 164 A HA -0.259 4.061 4.320 0.001 0.000 0.217 164 A C 1.943 179.514 177.584 -0.022 0.000 1.186 164 A CA 1.937 53.957 52.037 -0.029 0.000 0.624 164 A CB -0.893 18.082 19.000 -0.041 0.000 0.822 164 A HN 0.378 nan 8.150 nan 0.000 0.444 165 D N -0.703 119.699 120.400 0.004 0.000 2.123 165 D HA -0.137 4.504 4.640 0.001 0.000 0.196 165 D C 1.784 178.138 176.300 0.090 0.000 0.992 165 D CA 1.300 55.321 54.000 0.034 0.000 0.833 165 D CB -0.226 40.610 40.800 0.060 0.000 0.954 165 D HN 0.258 nan 8.370 nan 0.000 0.455 166 L N -0.120 121.165 121.223 0.102 0.000 2.093 166 L HA -0.037 4.304 4.340 0.001 0.000 0.208 166 L C 2.024 178.911 176.870 0.029 0.000 1.085 166 L CA 1.224 56.125 54.840 0.102 0.000 0.755 166 L CB -0.640 41.454 42.059 0.058 0.000 0.904 166 L HN 0.079 nan 8.230 nan 0.000 0.435 167 L N -0.007 121.217 121.223 0.002 0.000 2.141 167 L HA -0.161 4.179 4.340 0.001 0.000 0.209 167 L C 2.280 179.136 176.870 -0.024 0.000 1.094 167 L CA 1.659 56.486 54.840 -0.022 0.000 0.763 167 L CB -1.130 40.909 42.059 -0.032 0.000 0.908 167 L HN 0.501 nan 8.230 nan 0.000 0.437 168 N N -0.767 117.920 118.700 -0.022 0.000 2.166 168 N HA -0.214 4.526 4.740 0.001 0.000 0.186 168 N C 1.788 177.300 175.510 0.003 0.000 1.019 168 N CA 1.277 54.305 53.050 -0.035 0.000 0.856 168 N CB -0.219 38.234 38.487 -0.056 0.000 0.993 168 N HN 0.263 nan 8.380 nan 0.000 0.426 169 L N 1.141 122.389 121.223 0.043 0.000 2.056 169 L HA -0.019 4.322 4.340 0.001 0.000 0.207 169 L C 2.171 179.049 176.870 0.014 0.000 1.078 169 L CA 1.749 56.624 54.840 0.058 0.000 0.749 169 L CB -0.847 41.282 42.059 0.116 0.000 0.901 169 L HN 0.175 nan 8.230 nan 0.000 0.433 170 K N -0.558 119.838 120.400 -0.007 0.000 2.063 170 K HA -0.255 4.066 4.320 0.001 0.000 0.208 170 K C 2.426 179.014 176.600 -0.021 0.000 1.048 170 K CA 1.589 57.861 56.287 -0.025 0.000 0.928 170 K CB -0.198 32.281 32.500 -0.036 0.000 0.713 170 K HN 0.309 nan 8.250 nan 0.000 0.442 171 R N 0.936 121.424 120.500 -0.021 0.000 2.083 171 R HA -0.134 4.206 4.340 0.001 0.000 0.237 171 R C 1.976 178.268 176.300 -0.013 0.000 1.137 171 R CA 1.906 57.993 56.100 -0.023 0.000 0.951 171 R CB -0.002 30.276 30.300 -0.036 0.000 0.851 171 R HN 0.139 nan 8.270 nan 0.000 0.434 172 K N -0.266 120.132 120.400 -0.004 0.000 2.148 172 K HA -0.072 4.249 4.320 0.001 0.000 0.204 172 K C 1.971 178.569 176.600 -0.003 0.000 1.050 172 K CA 1.313 57.601 56.287 0.002 0.000 0.942 172 K CB 0.095 32.604 32.500 0.014 0.000 0.724 172 K HN 0.086 nan 8.250 nan 0.000 0.446 173 V N 1.921 121.831 119.914 -0.007 0.000 2.379 173 V HA -0.193 3.928 4.120 0.001 0.000 0.245 173 V C 1.584 177.670 176.094 -0.014 0.000 1.044 173 V CA 1.711 64.004 62.300 -0.013 0.000 1.036 173 V CB -0.321 31.490 31.823 -0.020 0.000 0.664 173 V HN 0.257 nan 8.190 nan 0.000 0.453 174 D N 0.670 121.061 120.400 -0.015 0.000 2.219 174 D HA -0.059 4.581 4.640 0.001 0.000 0.205 174 D C 2.135 178.429 176.300 -0.010 0.000 0.970 174 D CA 1.423 55.414 54.000 -0.015 0.000 0.851 174 D CB -0.062 40.727 40.800 -0.018 0.000 0.943 174 D HN 0.454 nan 8.370 nan 0.000 0.488 175 A N -0.144 122.672 122.820 -0.007 0.000 2.119 175 A HA 0.259 4.580 4.320 0.001 0.000 0.217 175 A C 1.873 179.459 177.584 0.003 0.000 1.153 175 A CA 1.770 53.806 52.037 -0.001 0.000 0.692 175 A CB 0.065 19.067 19.000 0.002 0.000 0.799 175 A HN 0.337 nan 8.150 nan 0.000 0.458 176 G N -2.692 106.109 108.800 0.001 0.000 3.033 176 G HA2 0.278 4.239 3.960 0.001 0.000 0.208 176 G HA3 0.278 4.239 3.960 0.001 0.000 0.208 176 G C 0.421 175.323 174.900 0.003 0.000 1.006 176 G CA -0.033 45.071 45.100 0.007 0.000 0.808 176 G HN 1.303 nan 8.290 nan 0.000 0.499 177 A N 1.271 124.088 122.820 -0.003 0.000 2.548 177 A HA 0.459 4.779 4.320 0.001 0.000 0.247 177 A C 1.003 178.574 177.584 -0.022 0.000 1.067 177 A CA 1.079 53.109 52.037 -0.012 0.000 0.757 177 A CB 0.006 18.998 19.000 -0.013 0.000 0.996 177 A HN 0.956 nan 8.150 nan 0.000 0.504 178 N N 1.878 120.556 118.700 -0.035 0.000 2.275 178 N HA 0.171 4.912 4.740 0.001 0.000 0.236 178 N C -0.104 175.374 175.510 -0.054 0.000 1.154 178 N CA -0.175 52.848 53.050 -0.045 0.000 0.866 178 N CB 0.394 38.849 38.487 -0.053 0.000 1.093 178 N HN 0.702 nan 8.380 nan 0.000 0.515 179 R N -0.221 120.251 120.500 -0.046 0.000 2.764 179 R HA 0.564 4.905 4.340 0.001 0.000 0.250 179 R C -2.101 174.182 176.300 -0.027 0.000 1.122 179 R CA -0.456 55.621 56.100 -0.038 0.000 1.022 179 R CB 1.150 31.415 30.300 -0.059 0.000 1.266 179 R HN 0.108 nan 8.270 nan 0.000 0.454 180 A N 5.368 128.181 122.820 -0.011 0.000 2.330 180 A HA 0.736 5.057 4.320 0.001 0.000 0.327 180 A C -0.716 176.860 177.584 -0.014 0.000 1.155 180 A CA -0.720 51.314 52.037 -0.005 0.000 0.803 180 A CB 0.887 19.909 19.000 0.037 0.000 1.208 180 A HN 0.586 nan 8.150 nan 0.000 0.477 181 I N 2.257 122.791 120.570 -0.060 0.000 2.418 181 I HA 0.326 4.497 4.170 0.001 0.000 0.287 181 I C 0.701 176.770 176.117 -0.081 0.000 1.008 181 I CA -0.494 60.750 61.300 -0.093 0.000 1.104 181 I CB 2.329 40.189 38.000 -0.234 0.000 1.264 181 I HN 0.801 nan 8.210 nan 0.000 0.438 182 T N 1.925 116.478 114.554 -0.003 0.000 2.849 182 T HA 0.305 4.656 4.350 0.001 0.000 0.284 182 T C -0.082 174.636 174.700 0.030 0.000 1.004 182 T CA -0.542 61.540 62.100 -0.031 0.000 1.021 182 T CB 1.648 70.587 68.868 0.119 0.000 1.013 182 T HN 0.506 nan 8.240 nan 0.000 0.527 183 Q N 0.900 120.618 119.800 -0.137 0.000 2.454 183 Q HA 0.363 4.704 4.340 0.001 0.000 0.247 183 Q C -0.293 175.729 176.000 0.037 0.000 1.028 183 Q CA -0.604 55.128 55.803 -0.119 0.000 0.910 183 Q CB -0.019 28.559 28.738 -0.266 0.000 1.276 183 Q HN 0.661 nan 8.270 nan 0.000 0.489 184 F N 1.522 121.475 119.950 0.006 0.000 2.490 184 F HA 0.567 5.095 4.527 0.001 0.000 0.336 184 F C -0.435 175.258 175.800 -0.178 0.000 1.178 184 F CA -1.022 56.895 58.000 -0.138 0.000 1.301 184 F CB 0.196 39.034 39.000 -0.269 0.000 1.175 184 F HN 0.384 nan 8.300 nan 0.000 0.593 185 F N -1.107 118.741 119.950 -0.170 0.000 2.668 185 F HA 0.642 5.170 4.527 0.001 0.000 0.309 185 F C -1.227 174.352 175.800 -0.370 0.000 1.117 185 F CA -1.803 56.050 58.000 -0.245 0.000 0.951 185 F CB 0.851 39.803 39.000 -0.080 0.000 1.323 185 F HN 0.440 nan 8.300 nan 0.000 0.451 186 F N -0.963 119.231 119.950 0.407 0.000 2.752 186 F HA 0.206 4.734 4.527 0.002 0.000 0.310 186 F C 0.651 176.697 175.800 0.409 0.000 1.097 186 F CA -0.190 58.004 58.000 0.324 0.000 1.238 186 F CB 0.542 39.662 39.000 0.200 0.000 1.061 186 F HN 0.466 nan 8.300 nan 0.000 0.591 187 D N 1.554 122.279 120.400 0.542 0.000 2.468 187 D HA 0.045 4.685 4.640 0.001 0.000 0.218 187 D C 1.342 177.887 176.300 0.409 0.000 1.155 187 D CA 0.311 54.564 54.000 0.422 0.000 0.924 187 D CB 1.265 42.235 40.800 0.284 0.000 1.029 187 D HN 0.093 nan 8.370 nan 0.000 0.515 188 V N 4.429 124.613 119.914 0.449 0.000 2.380 188 V HA -0.242 3.879 4.120 0.001 0.000 0.251 188 V C 1.803 178.030 176.094 0.221 0.000 1.063 188 V CA 2.003 64.543 62.300 0.400 0.000 1.055 188 V CB -0.134 31.908 31.823 0.365 0.000 0.657 188 V HN 0.532 nan 8.190 nan 0.000 0.455 189 E N -0.313 119.998 120.200 0.185 0.000 2.153 189 E HA -0.159 4.192 4.350 0.001 0.000 0.194 189 E C 2.371 179.001 176.600 0.050 0.000 0.988 189 E CA 1.353 57.821 56.400 0.114 0.000 0.811 189 E CB -0.175 29.592 29.700 0.112 0.000 0.746 189 E HN 0.646 nan 8.360 nan 0.000 0.466 190 S N 0.350 116.072 115.700 0.037 0.000 2.382 190 S HA -0.187 4.284 4.470 0.001 0.000 0.228 190 S C 1.668 176.193 174.600 -0.125 0.000 1.027 190 S CA 1.063 59.247 58.200 -0.026 0.000 0.991 190 S CB -0.306 62.884 63.200 -0.017 0.000 0.823 190 S HN 0.402 nan 8.310 nan 0.000 0.469 191 Y N 2.308 122.364 120.300 -0.407 0.000 2.163 191 Y HA -0.053 4.498 4.550 0.001 0.000 0.288 191 Y C 1.837 177.645 175.900 -0.153 0.000 1.136 191 Y CA 1.272 59.062 58.100 -0.516 0.000 1.147 191 Y CB -0.519 37.306 38.460 -1.059 0.000 0.987 191 Y HN 0.123 nan 8.280 nan 0.000 0.509 192 L N -0.042 121.071 121.223 -0.183 0.000 2.079 192 L HA -0.232 4.108 4.340 0.001 0.000 0.210 192 L C 2.632 179.388 176.870 -0.190 0.000 1.081 192 L CA 1.624 56.358 54.840 -0.178 0.000 0.752 192 L CB -0.540 41.536 42.059 0.028 0.000 0.896 192 L HN 0.169 nan 8.230 nan 0.000 0.433 193 R N -0.902 119.533 120.500 -0.109 0.000 2.075 193 R HA -0.162 4.179 4.340 0.001 0.000 0.232 193 R C 2.294 178.539 176.300 -0.091 0.000 1.126 193 R CA 1.481 57.538 56.100 -0.072 0.000 0.963 193 R CB -0.437 29.853 30.300 -0.017 0.000 0.858 193 R HN 0.174 nan 8.270 nan 0.000 0.435 194 F N 1.848 121.644 119.950 -0.257 0.000 2.134 194 F HA -0.184 4.344 4.527 0.001 0.000 0.299 194 F C 2.501 178.125 175.800 -0.294 0.000 1.097 194 F CA 1.516 59.366 58.000 -0.250 0.000 1.264 194 F CB -0.177 38.661 39.000 -0.271 0.000 1.001 194 F HN -0.183 nan 8.300 nan 0.000 0.479 195 R N 0.256 120.489 120.500 -0.446 0.000 2.091 195 R HA -0.188 4.153 4.340 0.001 0.000 0.238 195 R C 1.950 178.035 176.300 -0.358 0.000 1.136 195 R CA 2.095 57.905 56.100 -0.483 0.000 0.959 195 R CB -0.536 29.445 30.300 -0.532 0.000 0.856 195 R HN 0.282 nan 8.270 nan 0.000 0.437 196 D N -0.133 120.103 120.400 -0.272 0.000 2.117 196 D HA -0.119 4.522 4.640 0.001 0.000 0.198 196 D C 1.991 178.161 176.300 -0.215 0.000 0.982 196 D CA 0.953 54.837 54.000 -0.194 0.000 0.828 196 D CB -0.110 40.611 40.800 -0.130 0.000 0.967 196 D HN 0.248 nan 8.370 nan 0.000 0.464 197 R N 0.192 120.540 120.500 -0.254 0.000 2.120 197 R HA -0.082 4.259 4.340 0.001 0.000 0.234 197 R C 2.455 178.561 176.300 -0.323 0.000 1.123 197 R CA 0.643 56.595 56.100 -0.246 0.000 0.975 197 R CB -0.606 29.567 30.300 -0.213 0.000 0.866 197 R HN 0.254 nan 8.270 nan 0.000 0.446 198 C N 0.005 119.012 119.300 -0.489 0.000 2.440 198 C HA -0.038 4.423 4.460 0.001 0.000 0.278 198 C C 2.772 177.609 174.990 -0.255 0.000 1.295 198 C CA 0.368 59.119 59.018 -0.445 0.000 1.738 198 C CB -0.614 26.794 27.740 -0.553 0.000 1.987 198 C HN 0.254 nan 8.230 nan 0.000 0.492 199 V N 0.624 120.408 119.914 -0.218 0.000 2.358 199 V HA -0.179 3.942 4.120 0.001 0.000 0.246 199 V C 2.437 178.459 176.094 -0.121 0.000 1.047 199 V CA 2.298 64.511 62.300 -0.146 0.000 1.035 199 V CB -0.718 31.031 31.823 -0.123 0.000 0.658 199 V HN 0.550 nan 8.190 nan 0.000 0.452 200 S N 0.309 115.932 115.700 -0.127 0.000 2.419 200 S HA -0.097 4.374 4.470 0.001 0.000 0.233 200 S C 1.943 176.488 174.600 -0.092 0.000 1.016 200 S CA 1.242 59.383 58.200 -0.098 0.000 0.974 200 S CB -0.308 62.836 63.200 -0.094 0.000 0.786 200 S HN 0.648 nan 8.310 nan 0.000 0.492 201 A N 0.162 122.914 122.820 -0.113 0.000 2.251 201 A HA 0.506 4.827 4.320 0.001 0.000 0.209 201 A C 1.619 179.153 177.584 -0.083 0.000 1.187 201 A CA 0.737 52.716 52.037 -0.096 0.000 0.823 201 A CB -0.626 18.307 19.000 -0.113 0.000 0.846 201 A HN 0.825 nan 8.150 nan 0.000 0.486 202 G N -0.717 108.032 108.800 -0.085 0.000 2.141 202 G HA2 -0.214 3.746 3.960 0.001 0.000 0.242 202 G HA3 -0.214 3.746 3.960 0.001 0.000 0.242 202 G C 0.082 174.939 174.900 -0.071 0.000 0.982 202 G CA 0.165 45.224 45.100 -0.070 0.000 0.662 202 G HN 0.480 nan 8.290 nan 0.000 0.527 203 I N 1.979 122.494 120.570 -0.091 0.000 2.379 203 I HA 0.227 4.398 4.170 0.001 0.000 0.290 203 I C 1.033 177.102 176.117 -0.080 0.000 1.063 203 I CA 0.112 61.361 61.300 -0.085 0.000 1.351 203 I CB 0.925 38.860 38.000 -0.109 0.000 1.410 203 I HN 0.247 nan 8.210 nan 0.000 0.505 204 D N 5.688 126.053 120.400 -0.059 0.000 2.342 204 D HA 0.014 4.655 4.640 0.001 0.000 0.221 204 D C 0.276 176.549 176.300 -0.045 0.000 1.101 204 D CA -0.077 53.892 54.000 -0.052 0.000 0.837 204 D CB -0.104 40.672 40.800 -0.041 0.000 0.938 204 D HN 0.232 nan 8.370 nan 0.000 0.508 205 V N -2.344 117.542 119.914 -0.046 0.000 2.617 205 V HA 0.519 4.640 4.120 0.001 0.000 0.298 205 V C 0.191 176.265 176.094 -0.033 0.000 1.048 205 V CA -1.213 61.066 62.300 -0.035 0.000 0.964 205 V CB 1.423 33.228 31.823 -0.030 0.000 1.004 205 V HN -0.180 nan 8.190 nan 0.000 0.466 206 E N 2.665 122.852 120.200 -0.022 0.000 2.392 206 E HA 0.271 4.622 4.350 0.001 0.000 0.264 206 E C -0.451 176.154 176.600 0.009 0.000 1.024 206 E CA -0.221 56.172 56.400 -0.012 0.000 0.903 206 E CB 0.609 30.304 29.700 -0.010 0.000 0.963 206 E HN 0.616 nan 8.360 nan 0.000 0.432 207 I N 6.112 126.705 120.570 0.038 0.000 2.313 207 I HA 0.177 4.348 4.170 0.001 0.000 0.286 207 I C -0.023 176.190 176.117 0.160 0.000 1.091 207 I CA -0.336 61.031 61.300 0.112 0.000 1.216 207 I CB -0.386 37.693 38.000 0.133 0.000 1.434 207 I HN 0.477 nan 8.210 nan 0.000 0.487 208 I N 8.612 129.218 120.570 0.060 0.000 2.505 208 I HA 0.101 4.272 4.170 0.001 0.000 0.287 208 I C -1.763 174.338 176.117 -0.028 0.000 1.104 208 I CA -1.405 59.876 61.300 -0.033 0.000 1.387 208 I CB 0.531 38.502 38.000 -0.047 0.000 1.404 208 I HN 0.214 nan 8.210 nan 0.000 0.528 209 P HA 0.077 nan 4.420 nan 0.000 0.276 209 P C -0.061 177.171 177.300 -0.114 0.000 1.235 209 P CA -0.154 62.881 63.100 -0.108 0.000 0.772 209 P CB 0.884 32.327 31.700 -0.429 0.000 0.871 210 G N 4.760 113.567 108.800 0.010 0.000 2.333 210 G HA2 0.428 4.388 3.960 0.001 0.000 0.290 210 G HA3 0.428 4.388 3.960 0.001 0.000 0.290 210 G C -0.218 174.615 174.900 -0.111 0.000 1.150 210 G CA -0.424 44.632 45.100 -0.073 0.000 0.895 210 G HN 0.399 nan 8.290 nan 0.000 0.444 211 I N 2.814 123.204 120.570 -0.299 0.000 2.359 211 I HA 0.271 4.442 4.170 0.001 0.000 0.294 211 I C -0.466 175.689 176.117 0.062 0.000 0.987 211 I CA -0.926 60.230 61.300 -0.239 0.000 1.225 211 I CB 1.612 39.368 38.000 -0.407 0.000 1.366 211 I HN 0.257 nan 8.210 nan 0.000 0.466 212 L N 9.667 130.932 121.223 0.069 0.000 2.337 212 L HA 0.567 4.908 4.340 0.001 0.000 0.269 212 L C -2.505 174.453 176.870 0.146 0.000 1.018 212 L CA -1.481 53.426 54.840 0.112 0.000 0.876 212 L CB 1.168 43.094 42.059 -0.220 0.000 1.236 212 L HN 0.264 nan 8.230 nan 0.000 0.436 213 P HA 0.161 nan 4.420 nan 0.000 0.271 213 P C -1.079 176.326 177.300 0.174 0.000 1.220 213 P CA -0.094 63.133 63.100 0.210 0.000 0.768 213 P CB 1.030 32.847 31.700 0.196 0.000 0.848 214 V N 3.208 123.246 119.914 0.207 0.000 2.328 214 V HA 0.184 4.305 4.120 0.001 0.000 0.278 214 V C 1.156 177.341 176.094 0.151 0.000 1.021 214 V CA 0.302 62.670 62.300 0.114 0.000 0.838 214 V CB 0.903 32.738 31.823 0.020 0.000 0.999 214 V HN 0.708 nan 8.190 nan 0.000 0.447 215 S N 2.572 118.317 115.700 0.076 0.000 2.539 215 S HA 0.171 4.642 4.470 0.001 0.000 0.226 215 S C 0.675 175.302 174.600 0.046 0.000 1.054 215 S CA -0.158 58.107 58.200 0.109 0.000 0.910 215 S CB 0.177 63.425 63.200 0.080 0.000 0.818 215 S HN 0.577 nan 8.310 nan 0.000 0.490 216 N N 0.634 119.299 118.700 -0.058 0.000 2.564 216 N HA 0.325 5.065 4.740 0.001 0.000 0.248 216 N C -0.328 175.028 175.510 -0.256 0.000 0.986 216 N CA -0.654 52.324 53.050 -0.119 0.000 0.921 216 N CB 0.783 39.190 38.487 -0.133 0.000 1.136 216 N HN 0.175 nan 8.380 nan 0.000 0.509 217 F N 4.240 123.905 119.950 -0.475 0.000 2.163 217 F HA 0.065 4.593 4.527 0.002 0.000 0.297 217 F C 1.789 177.336 175.800 -0.421 0.000 1.094 217 F CA 1.446 59.047 58.000 -0.664 0.000 1.290 217 F CB 0.263 38.759 39.000 -0.841 0.000 1.017 217 F HN 0.423 nan 8.300 nan 0.000 0.483 218 K N -0.117 120.070 120.400 -0.355 0.000 2.044 218 K HA -0.302 4.019 4.320 0.001 0.000 0.210 218 K C 2.193 178.503 176.600 -0.484 0.000 1.049 218 K CA 2.031 58.092 56.287 -0.378 0.000 0.927 218 K CB -0.501 31.886 32.500 -0.189 0.000 0.713 218 K HN 0.432 nan 8.250 nan 0.000 0.443 219 Q N 0.576 120.084 119.800 -0.487 0.000 2.050 219 Q HA -0.173 4.167 4.340 0.001 0.000 0.202 219 Q C 2.102 177.538 176.000 -0.940 0.000 0.980 219 Q CA 1.579 56.970 55.803 -0.687 0.000 0.840 219 Q CB -0.129 28.230 28.738 -0.632 0.000 0.898 219 Q HN 0.343 nan 8.270 nan 0.000 0.424 220 A N 1.376 123.747 122.820 -0.749 0.000 1.877 220 A HA -0.236 4.084 4.320 0.001 0.000 0.216 220 A C 2.064 179.386 177.584 -0.436 0.000 1.186 220 A CA 1.787 53.480 52.037 -0.574 0.000 0.620 220 A CB -0.663 18.064 19.000 -0.455 0.000 0.822 220 A HN 0.429 nan 8.150 nan 0.000 0.443 221 K N -0.073 119.910 120.400 -0.695 0.000 2.103 221 K HA -0.219 4.102 4.320 0.001 0.000 0.207 221 K C 2.170 178.614 176.600 -0.260 0.000 1.048 221 K CA 1.878 57.837 56.287 -0.546 0.000 0.930 221 K CB -0.178 31.840 32.500 -0.802 0.000 0.716 221 K HN 0.492 nan 8.250 nan 0.000 0.444 222 K N 0.060 120.280 120.400 -0.299 0.000 2.026 222 K HA -0.129 4.192 4.320 0.001 0.000 0.208 222 K C 1.974 178.624 176.600 0.084 0.000 1.048 222 K CA 1.497 57.700 56.287 -0.142 0.000 0.929 222 K CB -0.212 32.160 32.500 -0.214 0.000 0.713 222 K HN 0.179 nan 8.250 nan 0.000 0.439 223 F N 0.782 120.705 119.950 -0.045 0.000 2.102 223 F HA -0.213 4.315 4.527 0.002 0.000 0.298 223 F C 2.626 178.542 175.800 0.193 0.000 1.105 223 F CA 0.306 58.347 58.000 0.069 0.000 1.239 223 F CB -0.253 38.783 39.000 0.059 0.000 0.991 223 F HN 0.222 nan 8.300 nan 0.000 0.474 224 A N 0.620 123.718 122.820 0.462 0.000 1.851 224 A HA -0.242 4.079 4.320 0.001 0.000 0.216 224 A C 1.707 179.371 177.584 0.134 0.000 1.195 224 A CA 2.205 54.455 52.037 0.355 0.000 0.622 224 A CB -0.982 18.230 19.000 0.354 0.000 0.831 224 A HN 0.270 nan 8.150 nan 0.000 0.444 225 D N -0.996 119.449 120.400 0.074 0.000 2.221 225 D HA -0.158 4.482 4.640 0.001 0.000 0.204 225 D C 1.740 178.049 176.300 0.015 0.000 0.982 225 D CA 1.411 55.425 54.000 0.024 0.000 0.857 225 D CB -0.297 40.500 40.800 -0.006 0.000 0.934 225 D HN 0.541 nan 8.370 nan 0.000 0.475 226 M N -0.114 119.511 119.600 0.042 0.000 2.506 226 M HA -0.047 4.434 4.480 0.001 0.000 0.260 226 M C 0.862 177.140 176.300 -0.036 0.000 1.104 226 M CA 0.962 56.271 55.300 0.015 0.000 1.112 226 M CB 0.372 33.006 32.600 0.056 0.000 1.401 226 M HN -0.016 nan 8.290 nan 0.000 0.473 227 T N -4.032 110.499 114.554 -0.039 0.000 3.132 227 T HA 0.293 4.644 4.350 0.001 0.000 0.274 227 T C 0.209 174.818 174.700 -0.152 0.000 1.011 227 T CA -0.211 61.809 62.100 -0.134 0.000 0.899 227 T CB -0.208 68.560 68.868 -0.166 0.000 1.089 227 T HN 0.429 nan 8.240 nan 0.000 0.543 228 N N 0.160 118.805 118.700 -0.092 0.000 2.741 228 N HA -0.121 4.619 4.740 0.001 0.000 0.250 228 N C -0.654 174.822 175.510 -0.058 0.000 1.115 228 N CA 0.549 53.557 53.050 -0.071 0.000 0.724 228 N CB -1.878 36.551 38.487 -0.097 0.000 1.090 228 N HN 0.484 nan 8.380 nan 0.000 0.558 229 V N 0.607 120.487 119.914 -0.056 0.000 2.432 229 V HA 0.222 4.343 4.120 0.001 0.000 0.275 229 V C 1.047 177.205 176.094 0.107 0.000 1.043 229 V CA -0.580 61.700 62.300 -0.034 0.000 0.925 229 V CB 1.467 33.166 31.823 -0.207 0.000 0.985 229 V HN 0.205 nan 8.190 nan 0.000 0.466 230 R N 5.243 125.820 120.500 0.127 0.000 2.389 230 R HA 0.449 4.790 4.340 0.001 0.000 0.295 230 R C -0.833 175.608 176.300 0.234 0.000 1.075 230 R CA -0.332 55.857 56.100 0.148 0.000 1.005 230 R CB 0.492 30.862 30.300 0.116 0.000 0.987 230 R HN 0.687 nan 8.270 nan 0.000 0.452 231 I N 7.789 128.448 120.570 0.148 0.000 2.330 231 I HA 0.282 4.453 4.170 0.001 0.000 0.286 231 I C -1.651 174.432 176.117 -0.056 0.000 1.025 231 I CA -2.415 58.922 61.300 0.062 0.000 1.197 231 I CB 1.628 39.631 38.000 0.004 0.000 1.358 231 I HN 0.577 nan 8.210 nan 0.000 0.467 232 P HA -0.019 nan 4.420 nan 0.000 0.267 232 P C 0.582 177.680 177.300 -0.336 0.000 1.201 232 P CA -0.050 62.910 63.100 -0.233 0.000 0.775 232 P CB 1.112 32.606 31.700 -0.343 0.000 0.854 233 A N 3.529 126.271 122.820 -0.130 0.000 1.940 233 A HA -0.161 4.159 4.320 0.001 0.000 0.219 233 A C 2.083 179.626 177.584 -0.068 0.000 1.176 233 A CA 1.585 53.588 52.037 -0.056 0.000 0.631 233 A CB -1.601 17.427 19.000 0.046 0.000 0.814 233 A HN 0.857 nan 8.150 nan 0.000 0.446 234 W N -1.074 120.246 121.300 0.034 0.000 2.374 234 W HA -0.129 4.531 4.660 0.001 0.000 0.288 234 W C 1.879 178.388 176.519 -0.017 0.000 1.218 234 W CA 1.233 58.581 57.345 0.006 0.000 1.245 234 W CB -0.885 28.584 29.460 0.015 0.000 1.126 234 W HN 0.362 nan 8.180 nan 0.000 0.545 235 M N 1.793 120.855 119.600 -0.897 0.000 2.156 235 M HA -0.032 4.449 4.480 0.001 0.000 0.264 235 M C 2.606 178.695 176.300 -0.352 0.000 1.067 235 M CA 2.329 57.161 55.300 -0.779 0.000 1.131 235 M CB -0.414 31.520 32.600 -1.111 0.000 1.368 235 M HN -0.002 nan 8.290 nan 0.000 0.416 236 A N -0.172 122.478 122.820 -0.283 0.000 1.940 236 A HA -0.237 4.084 4.320 0.001 0.000 0.219 236 A C 2.064 179.515 177.584 -0.222 0.000 1.176 236 A CA 1.770 53.681 52.037 -0.209 0.000 0.631 236 A CB -0.920 18.080 19.000 -0.001 0.000 0.814 236 A HN 0.681 nan 8.150 nan 0.000 0.446 237 Q N -1.320 118.405 119.800 -0.125 0.000 2.172 237 Q HA -0.100 4.240 4.340 0.001 0.000 0.200 237 Q C 1.915 177.844 176.000 -0.119 0.000 0.964 237 Q CA 1.052 56.809 55.803 -0.076 0.000 0.855 237 Q CB -0.154 28.584 28.738 -0.000 0.000 0.918 237 Q HN 0.546 nan 8.270 nan 0.000 0.444 238 M N -0.689 118.819 119.600 -0.154 0.000 2.213 238 M HA -0.109 4.372 4.480 0.001 0.000 0.263 238 M C 1.349 177.364 176.300 -0.475 0.000 1.062 238 M CA 1.279 56.422 55.300 -0.262 0.000 1.105 238 M CB -0.589 31.860 32.600 -0.253 0.000 1.385 238 M HN 0.158 nan 8.290 nan 0.000 0.417 239 F N -0.226 119.457 119.950 -0.445 0.000 2.754 239 F HA 0.069 4.597 4.527 0.001 0.000 0.297 239 F C 1.131 176.720 175.800 -0.351 0.000 1.122 239 F CA -0.417 57.276 58.000 -0.511 0.000 1.400 239 F CB -0.006 38.333 39.000 -1.101 0.000 1.117 239 F HN 0.078 nan 8.300 nan 0.000 0.587 240 D N 0.512 120.824 120.400 -0.147 0.000 2.493 240 D HA 0.069 4.710 4.640 0.001 0.000 0.240 240 D C 1.279 177.557 176.300 -0.036 0.000 1.142 240 D CA 1.583 55.544 54.000 -0.064 0.000 0.872 240 D CB 0.887 41.655 40.800 -0.053 0.000 1.173 240 D HN 0.512 nan 8.370 nan 0.000 0.467 241 G N 3.283 112.082 108.800 -0.003 0.000 2.179 241 G HA2 -0.249 3.712 3.960 0.001 0.000 0.260 241 G HA3 -0.249 3.712 3.960 0.001 0.000 0.260 241 G C 0.924 175.828 174.900 0.006 0.000 0.977 241 G CA 0.412 45.512 45.100 -0.001 0.000 0.641 241 G HN 0.556 nan 8.290 nan 0.000 0.533 242 L N 0.251 121.489 121.223 0.025 0.000 2.818 242 L HA 0.253 4.594 4.340 0.001 0.000 0.243 242 L C 1.634 178.545 176.870 0.069 0.000 1.185 242 L CA -0.130 54.736 54.840 0.043 0.000 0.988 242 L CB 0.228 42.321 42.059 0.057 0.000 1.292 242 L HN -0.050 nan 8.230 nan 0.000 0.519 243 D N 1.050 121.486 120.400 0.060 0.000 2.133 243 D HA -0.195 4.446 4.640 0.001 0.000 0.195 243 D C 1.042 177.365 176.300 0.037 0.000 0.997 243 D CA 1.493 55.525 54.000 0.054 0.000 0.840 243 D CB 0.134 40.958 40.800 0.039 0.000 0.947 243 D HN 0.321 nan 8.370 nan 0.000 0.452 244 D N -0.265 120.152 120.400 0.028 0.000 2.424 244 D HA 0.008 4.649 4.640 0.001 0.000 0.220 244 D C -0.235 176.076 176.300 0.019 0.000 1.150 244 D CA 0.021 54.033 54.000 0.020 0.000 0.831 244 D CB 0.549 41.356 40.800 0.012 0.000 0.981 244 D HN 0.071 nan 8.370 nan 0.000 0.500 245 D N 0.734 121.150 120.400 0.028 0.000 2.456 245 D HA 0.310 4.950 4.640 0.001 0.000 0.287 245 D C 1.135 177.457 176.300 0.037 0.000 1.186 245 D CA -0.535 53.480 54.000 0.023 0.000 0.916 245 D CB 0.840 41.648 40.800 0.014 0.000 1.029 245 D HN -0.071 nan 8.370 nan 0.000 0.498 246 A N 2.545 125.386 122.820 0.034 0.000 1.908 246 A HA -0.212 4.108 4.320 0.001 0.000 0.218 246 A C 1.948 179.558 177.584 0.043 0.000 1.181 246 A CA 1.709 53.772 52.037 0.043 0.000 0.627 246 A CB -0.252 18.766 19.000 0.029 0.000 0.818 246 A HN 0.486 nan 8.150 nan 0.000 0.445 247 E N -0.341 119.874 120.200 0.025 0.000 2.038 247 E HA -0.140 4.210 4.350 0.001 0.000 0.195 247 E C 2.022 178.632 176.600 0.017 0.000 1.000 247 E CA 2.186 58.597 56.400 0.018 0.000 0.803 247 E CB -0.616 29.087 29.700 0.006 0.000 0.750 247 E HN 0.503 nan 8.360 nan 0.000 0.448 248 T N 0.578 115.137 114.554 0.008 0.000 2.788 248 T HA -0.102 4.249 4.350 0.001 0.000 0.268 248 T C 1.791 176.484 174.700 -0.012 0.000 1.044 248 T CA 1.305 63.397 62.100 -0.013 0.000 1.139 248 T CB -0.212 68.639 68.868 -0.028 0.000 0.867 248 T HN 0.182 nan 8.240 nan 0.000 0.454 249 R N 0.897 121.428 120.500 0.052 0.000 2.096 249 R HA -0.032 4.309 4.340 0.001 0.000 0.235 249 R C 2.576 178.984 176.300 0.181 0.000 1.127 249 R CA 1.067 57.268 56.100 0.169 0.000 0.968 249 R CB -0.200 30.269 30.300 0.282 0.000 0.861 249 R HN 0.328 nan 8.270 nan 0.000 0.440 250 K N 1.161 121.629 120.400 0.112 0.000 2.057 250 K HA -0.099 4.222 4.320 0.001 0.000 0.206 250 K C 2.123 178.764 176.600 0.067 0.000 1.050 250 K CA 1.062 57.407 56.287 0.097 0.000 0.935 250 K CB 0.006 32.543 32.500 0.061 0.000 0.715 250 K HN 0.127 nan 8.250 nan 0.000 0.439 251 L N 0.574 121.813 121.223 0.027 0.000 2.056 251 L HA -0.163 4.177 4.340 0.001 0.000 0.207 251 L C 2.447 179.309 176.870 -0.013 0.000 1.078 251 L CA 0.843 55.685 54.840 0.005 0.000 0.749 251 L CB -0.455 41.595 42.059 -0.014 0.000 0.901 251 L HN 0.017 nan 8.230 nan 0.000 0.433 252 V N 0.361 120.232 119.914 -0.072 0.000 2.407 252 V HA -0.198 3.923 4.120 0.001 0.000 0.248 252 V C 2.610 178.660 176.094 -0.074 0.000 1.055 252 V CA 1.996 64.192 62.300 -0.173 0.000 1.049 252 V CB -1.090 30.455 31.823 -0.463 0.000 0.662 252 V HN 0.569 nan 8.190 nan 0.000 0.455 253 G N -0.560 108.289 108.800 0.081 0.000 2.402 253 G HA2 -0.167 3.794 3.960 0.001 0.000 0.216 253 G HA3 -0.167 3.794 3.960 0.001 0.000 0.216 253 G C 1.782 176.796 174.900 0.191 0.000 1.162 253 G CA 0.941 46.206 45.100 0.276 0.000 0.777 253 G HN 0.591 nan 8.290 nan 0.000 0.539 254 A N 1.085 123.982 122.820 0.127 0.000 1.902 254 A HA -0.145 4.175 4.320 0.001 0.000 0.217 254 A C 2.156 179.798 177.584 0.097 0.000 1.181 254 A CA 1.910 54.010 52.037 0.105 0.000 0.623 254 A CB -0.738 18.304 19.000 0.071 0.000 0.818 254 A HN 0.508 nan 8.150 nan 0.000 0.443 255 N N -0.061 118.682 118.700 0.072 0.000 2.069 255 N HA -0.164 4.577 4.740 0.001 0.000 0.191 255 N C 1.831 177.402 175.510 0.102 0.000 1.031 255 N CA 1.768 54.854 53.050 0.060 0.000 0.852 255 N CB -0.218 38.282 38.487 0.022 0.000 1.018 255 N HN 0.538 nan 8.380 nan 0.000 0.423 256 I N 1.186 121.849 120.570 0.156 0.000 2.179 256 I HA -0.233 3.938 4.170 0.001 0.000 0.242 256 I C 2.636 178.904 176.117 0.251 0.000 1.088 256 I CA 1.151 62.606 61.300 0.257 0.000 1.357 256 I CB -0.423 37.792 38.000 0.360 0.000 1.051 256 I HN 0.212 nan 8.210 nan 0.000 0.409 257 A N 0.721 123.677 122.820 0.226 0.000 1.877 257 A HA -0.224 4.097 4.320 0.001 0.000 0.216 257 A C 2.343 180.011 177.584 0.139 0.000 1.186 257 A CA 1.707 53.863 52.037 0.198 0.000 0.620 257 A CB -0.613 18.507 19.000 0.200 0.000 0.822 257 A HN 0.343 nan 8.150 nan 0.000 0.443 258 M N -0.871 118.795 119.600 0.110 0.000 2.159 258 M HA -0.141 4.340 4.480 0.001 0.000 0.263 258 M C 1.803 178.143 176.300 0.066 0.000 1.063 258 M CA 1.572 56.912 55.300 0.068 0.000 1.110 258 M CB -0.461 32.172 32.600 0.055 0.000 1.374 258 M HN 0.382 nan 8.290 nan 0.000 0.411 259 D N 0.479 120.932 120.400 0.088 0.000 2.097 259 D HA -0.134 4.507 4.640 0.001 0.000 0.195 259 D C 1.994 178.362 176.300 0.114 0.000 0.989 259 D CA 1.381 55.431 54.000 0.084 0.000 0.827 259 D CB -0.010 40.837 40.800 0.078 0.000 0.966 259 D HN 0.350 nan 8.370 nan 0.000 0.456 260 M N 0.274 119.967 119.600 0.155 0.000 2.065 260 M HA -0.176 4.305 4.480 0.001 0.000 0.259 260 M C 2.434 178.833 176.300 0.166 0.000 1.069 260 M CA 1.310 56.721 55.300 0.186 0.000 1.110 260 M CB -0.298 32.418 32.600 0.193 0.000 1.328 260 M HN 0.007 nan 8.290 nan 0.000 0.405 261 V N -1.795 118.174 119.914 0.091 0.000 2.667 261 V HA -0.180 3.941 4.120 0.001 0.000 0.252 261 V C 2.046 178.177 176.094 0.062 0.000 1.065 261 V CA 1.823 64.137 62.300 0.023 0.000 1.083 261 V CB -1.015 30.600 31.823 -0.347 0.000 0.692 261 V HN 0.438 nan 8.190 nan 0.000 0.468 262 K N 0.550 120.984 120.400 0.056 0.000 2.057 262 K HA -0.025 4.296 4.320 0.001 0.000 0.206 262 K C 2.037 178.699 176.600 0.102 0.000 1.050 262 K CA 2.078 58.402 56.287 0.061 0.000 0.935 262 K CB -0.298 32.230 32.500 0.047 0.000 0.715 262 K HN 0.575 nan 8.250 nan 0.000 0.439 263 I N 0.884 121.529 120.570 0.124 0.000 2.202 263 I HA -0.268 3.903 4.170 0.001 0.000 0.242 263 I C 2.149 178.368 176.117 0.170 0.000 1.091 263 I CA 0.980 62.362 61.300 0.137 0.000 1.368 263 I CB -0.240 37.848 38.000 0.147 0.000 1.058 263 I HN 0.154 nan 8.210 nan 0.000 0.410 264 L N 0.022 121.378 121.223 0.221 0.000 2.042 264 L HA -0.247 4.094 4.340 0.001 0.000 0.210 264 L C 2.778 179.793 176.870 0.241 0.000 1.076 264 L CA 1.532 56.517 54.840 0.242 0.000 0.749 264 L CB -0.619 41.612 42.059 0.287 0.000 0.893 264 L HN 0.267 nan 8.230 nan 0.000 0.432 265 S N -0.131 115.747 115.700 0.297 0.000 2.368 265 S HA -0.237 4.234 4.470 0.001 0.000 0.225 265 S C 2.175 176.865 174.600 0.150 0.000 1.030 265 S CA 1.410 59.763 58.200 0.255 0.000 0.999 265 S CB -0.137 63.185 63.200 0.203 0.000 0.844 265 S HN 0.257 nan 8.310 nan 0.000 0.459 266 R N 1.396 121.971 120.500 0.125 0.000 2.189 266 R HA 0.101 4.441 4.340 0.001 0.000 0.223 266 R C 1.508 177.861 176.300 0.088 0.000 1.092 266 R CA 1.279 57.434 56.100 0.092 0.000 0.989 266 R CB -0.452 29.896 30.300 0.080 0.000 0.876 266 R HN 0.354 nan 8.270 nan 0.000 0.457 267 E N -0.830 119.435 120.200 0.109 0.000 2.476 267 E HA 0.146 4.497 4.350 0.001 0.000 0.191 267 E C 0.697 177.350 176.600 0.088 0.000 1.064 267 E CA 0.656 57.116 56.400 0.100 0.000 0.866 267 E CB 0.376 30.155 29.700 0.131 0.000 0.952 267 E HN 0.520 nan 8.360 nan 0.000 0.492 268 G N 0.553 109.403 108.800 0.084 0.000 2.176 268 G HA2 -0.272 3.689 3.960 0.001 0.000 0.232 268 G HA3 -0.272 3.689 3.960 0.001 0.000 0.232 268 G C 0.459 175.390 174.900 0.051 0.000 0.986 268 G CA 0.164 45.302 45.100 0.063 0.000 0.643 268 G HN 0.185 nan 8.290 nan 0.000 0.522 269 V N 1.837 121.781 119.914 0.050 0.000 2.529 269 V HA 0.309 4.429 4.120 0.001 0.000 0.292 269 V C 1.142 177.210 176.094 -0.045 0.000 1.028 269 V CA 0.621 62.876 62.300 -0.075 0.000 1.074 269 V CB 1.406 33.065 31.823 -0.274 0.000 0.958 269 V HN 0.264 nan 8.190 nan 0.000 0.481 270 K N 2.619 122.975 120.400 -0.074 0.000 2.402 270 K HA 0.333 4.654 4.320 0.001 0.000 0.204 270 K C -0.292 176.310 176.600 0.004 0.000 1.056 270 K CA 0.001 56.305 56.287 0.028 0.000 1.069 270 K CB 0.775 33.294 32.500 0.031 0.000 0.888 270 K HN 0.653 nan 8.250 nan 0.000 0.546 271 D N 0.177 120.444 120.400 -0.222 0.000 2.896 271 D HA 0.366 5.007 4.640 0.001 0.000 0.241 271 D C -1.009 174.976 176.300 -0.525 0.000 1.188 271 D CA -0.397 53.493 54.000 -0.184 0.000 0.879 271 D CB 1.623 42.358 40.800 -0.109 0.000 1.553 271 D HN -0.207 nan 8.370 nan 0.000 0.515 272 F N 0.560 120.414 119.950 -0.160 0.000 2.578 272 F HA 0.255 4.783 4.527 0.001 0.000 0.311 272 F C -0.111 175.431 175.800 -0.431 0.000 1.094 272 F CA -0.836 56.952 58.000 -0.352 0.000 0.923 272 F CB 1.923 40.627 39.000 -0.493 0.000 1.230 272 F HN 0.287 nan 8.300 nan 0.000 0.450 273 H N 2.446 121.232 119.070 -0.473 0.000 2.587 273 H HA 0.571 5.128 4.556 0.001 0.000 0.325 273 H C -1.607 173.326 175.328 -0.658 0.000 1.012 273 H CA -0.884 54.869 56.048 -0.492 0.000 1.213 273 H CB 0.709 30.243 29.762 -0.381 0.000 1.431 273 H HN 0.375 nan 8.280 nan 0.000 0.492 274 F N 4.691 124.245 119.950 -0.659 0.000 2.410 274 F HA 0.219 4.747 4.527 0.001 0.000 0.349 274 F C -0.393 175.112 175.800 -0.492 0.000 1.117 274 F CA -0.574 57.179 58.000 -0.412 0.000 1.104 274 F CB 0.691 39.643 39.000 -0.081 0.000 1.122 274 F HN 0.580 nan 8.300 nan 0.000 0.483 275 Y N 1.802 122.118 120.300 0.027 0.000 2.632 275 Y HA 0.089 4.640 4.550 0.001 0.000 0.336 275 Y C 1.831 177.761 175.900 0.050 0.000 1.237 275 Y CA -0.467 57.644 58.100 0.019 0.000 1.595 275 Y CB 0.185 38.674 38.460 0.050 0.000 1.508 275 Y HN 0.749 nan 8.280 nan 0.000 0.480 276 T N -1.601 112.999 114.554 0.076 0.000 2.915 276 T HA -0.182 4.169 4.350 0.001 0.000 0.269 276 T C 1.143 175.918 174.700 0.125 0.000 1.071 276 T CA 0.753 62.880 62.100 0.046 0.000 1.132 276 T CB -0.309 68.477 68.868 -0.136 0.000 0.878 276 T HN 0.713 nan 8.240 nan 0.000 0.479 277 L N 0.562 121.918 121.223 0.221 0.000 4.001 277 L HA -0.291 4.050 4.340 0.001 0.000 0.413 277 L C 0.450 177.476 176.870 0.260 0.000 1.185 277 L CA 0.448 55.532 54.840 0.406 0.000 0.963 277 L CB -2.508 39.747 42.059 0.326 0.000 1.976 277 L HN 0.438 nan 8.230 nan 0.000 0.939 278 N N -2.091 116.659 118.700 0.084 0.000 2.965 278 N HA -0.143 4.598 4.740 0.001 0.000 0.232 278 N C 0.242 175.761 175.510 0.014 0.000 0.913 278 N CA 1.518 54.562 53.050 -0.010 0.000 0.981 278 N CB -0.411 37.864 38.487 -0.354 0.000 1.077 278 N HN 0.446 nan 8.380 nan 0.000 0.589 279 R N 0.249 120.774 120.500 0.041 0.000 2.536 279 R HA 0.723 5.063 4.340 0.001 0.000 0.279 279 R C 1.208 177.501 176.300 -0.012 0.000 1.001 279 R CA 0.237 56.344 56.100 0.012 0.000 1.027 279 R CB 0.756 31.074 30.300 0.030 0.000 1.096 279 R HN 0.132 nan 8.270 nan 0.000 0.502 280 A N 0.993 123.784 122.820 -0.048 0.000 2.070 280 A HA -0.007 4.314 4.320 0.001 0.000 0.202 280 A C 1.783 179.328 177.584 -0.064 0.000 1.277 280 A CA 0.324 52.307 52.037 -0.090 0.000 0.872 280 A CB -0.068 18.857 19.000 -0.125 0.000 0.933 280 A HN 0.646 nan 8.150 nan 0.000 0.475 281 E N 0.781 120.945 120.200 -0.059 0.000 2.049 281 E HA -0.228 4.123 4.350 0.001 0.000 0.198 281 E C 1.921 178.537 176.600 0.025 0.000 1.007 281 E CA 2.252 58.633 56.400 -0.032 0.000 0.809 281 E CB -0.437 29.238 29.700 -0.043 0.000 0.749 281 E HN 0.599 nan 8.360 nan 0.000 0.450 282 M N -0.391 119.220 119.600 0.019 0.000 2.067 282 M HA -0.152 4.329 4.480 0.001 0.000 0.260 282 M C 2.452 178.750 176.300 -0.005 0.000 1.069 282 M CA 1.822 57.143 55.300 0.036 0.000 1.117 282 M CB -0.321 32.318 32.600 0.065 0.000 1.334 282 M HN 0.024 nan 8.290 nan 0.000 0.407 283 S N -0.499 115.159 115.700 -0.070 0.000 2.382 283 S HA -0.171 4.300 4.470 0.001 0.000 0.228 283 S C 1.702 176.121 174.600 -0.302 0.000 1.027 283 S CA 1.101 59.122 58.200 -0.297 0.000 0.991 283 S CB -0.503 62.497 63.200 -0.333 0.000 0.823 283 S HN 0.415 nan 8.310 nan 0.000 0.469 284 Y N 2.260 122.406 120.300 -0.257 0.000 2.145 284 Y HA -0.189 4.362 4.550 0.001 0.000 0.286 284 Y C 2.467 178.307 175.900 -0.101 0.000 1.145 284 Y CA 1.287 59.275 58.100 -0.186 0.000 1.148 284 Y CB -0.677 37.690 38.460 -0.155 0.000 0.981 284 Y HN 0.231 nan 8.280 nan 0.000 0.507 285 A N 0.050 122.929 122.820 0.099 0.000 1.930 285 A HA -0.144 4.177 4.320 0.001 0.000 0.217 285 A C 2.240 179.833 177.584 0.015 0.000 1.175 285 A CA 1.817 53.895 52.037 0.068 0.000 0.627 285 A CB -1.079 17.963 19.000 0.071 0.000 0.815 285 A HN 0.578 nan 8.150 nan 0.000 0.443 286 I N -0.714 119.831 120.570 -0.041 0.000 2.226 286 I HA -0.316 3.855 4.170 0.001 0.000 0.245 286 I C 2.463 178.519 176.117 -0.102 0.000 1.100 286 I CA 1.086 62.363 61.300 -0.038 0.000 1.374 286 I CB -0.502 37.510 38.000 0.020 0.000 1.057 286 I HN 0.360 nan 8.210 nan 0.000 0.413 287 C N -0.134 119.033 119.300 -0.222 0.000 2.425 287 C HA -0.219 4.242 4.460 0.001 0.000 0.277 287 C C 2.819 177.710 174.990 -0.164 0.000 1.280 287 C CA 1.289 60.182 59.018 -0.208 0.000 1.744 287 C CB -1.372 26.217 27.740 -0.251 0.000 1.989 287 C HN 0.556 nan 8.230 nan 0.000 0.491 288 H N 1.519 120.439 119.070 -0.251 0.000 2.319 288 H HA -0.159 4.397 4.556 0.001 0.000 0.299 288 H C 2.343 177.606 175.328 -0.109 0.000 1.092 288 H CA 2.618 58.550 56.048 -0.193 0.000 1.302 288 H CB -0.298 29.367 29.762 -0.161 0.000 1.373 288 H HN 0.551 nan 8.280 nan 0.000 0.497 289 T N -1.630 112.880 114.554 -0.074 0.000 2.929 289 T HA -0.105 4.246 4.350 0.001 0.000 0.271 289 T C 1.892 176.511 174.700 -0.135 0.000 1.085 289 T CA 1.297 63.342 62.100 -0.093 0.000 1.125 289 T CB -0.407 68.453 68.868 -0.013 0.000 0.874 289 T HN 0.349 nan 8.240 nan 0.000 0.494 290 L N 0.541 121.675 121.223 -0.148 0.000 2.591 290 L HA 0.358 4.699 4.340 0.001 0.000 0.228 290 L C 2.089 178.889 176.870 -0.118 0.000 1.133 290 L CA 0.434 55.194 54.840 -0.133 0.000 0.880 290 L CB -0.429 41.529 42.059 -0.168 0.000 1.033 290 L HN 0.626 nan 8.230 nan 0.000 0.450 291 G N -0.191 108.502 108.800 -0.180 0.000 2.176 291 G HA2 -0.255 3.706 3.960 0.001 0.000 0.253 291 G HA3 -0.255 3.706 3.960 0.001 0.000 0.253 291 G C 0.286 175.108 174.900 -0.131 0.000 0.979 291 G CA 0.062 45.063 45.100 -0.164 0.000 0.641 291 G HN 0.106 nan 8.290 nan 0.000 0.530 292 V N 2.152 121.990 119.914 -0.128 0.000 2.356 292 V HA 0.570 4.691 4.120 0.001 0.000 0.258 292 V C 0.799 176.818 176.094 -0.125 0.000 1.065 292 V CA 0.126 62.372 62.300 -0.090 0.000 0.935 292 V CB 0.297 32.081 31.823 -0.065 0.000 1.061 292 V HN 0.469 nan 8.190 nan 0.000 0.484 293 R N 3.777 124.228 120.500 -0.082 0.000 2.836 293 R HA 0.635 4.975 4.340 0.001 0.000 0.269 293 R C -2.577 173.721 176.300 -0.002 0.000 1.010 293 R CA -1.820 54.248 56.100 -0.054 0.000 0.930 293 R CB 0.928 31.225 30.300 -0.005 0.000 1.218 293 R HN 0.362 nan 8.270 nan 0.000 0.473 294 P HA 0.000 nan 4.420 nan 0.000 0.216 294 P CA 0.000 63.140 63.100 0.066 0.000 0.800 294 P CB 0.000 31.764 31.700 0.106 0.000 0.726