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 1y9i_1_D DATA FIRST_RESID 6 DATA SEQUENCE KQSALESKAR SWLIERGVEI DDIAELVLFL QQKYHPGLEL DICRQNVEHV DATA SEQUENCE LRKREVQNAV LTGIQLDVXA EKGELVQPLQ NIISADEGLY GVDEILALSI DATA SEQUENCE VNVYGSIGFT NYGYIDKVKP GILAKLNEHD GIAVHTFLDD IVGAIAAAAA DATA SEQUENCE SRLAHSYHD 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.601 176.600 0.002 0.000 0.988 6 K CA 0.000 56.288 56.287 0.002 0.000 0.838 6 K CB 0.000 32.502 32.500 0.003 0.000 1.064 7 Q N 1.327 121.130 119.800 0.004 0.000 2.729 7 Q HA -0.136 4.204 4.340 0.001 0.000 0.184 7 Q C -0.757 175.245 176.000 0.004 0.000 1.453 7 Q CA 0.935 56.741 55.803 0.005 0.000 0.579 7 Q CB -0.778 27.962 28.738 0.004 0.000 0.717 7 Q HN 0.754 nan 8.270 nan 0.000 0.316 8 S N 0.918 116.621 115.700 0.006 0.000 2.606 8 S HA 0.524 4.995 4.470 0.001 0.000 0.257 8 S C 1.367 175.968 174.600 0.002 0.000 1.327 8 S CA -0.153 58.049 58.200 0.003 0.000 0.984 8 S CB 1.297 64.500 63.200 0.005 0.000 0.941 8 S HN 0.776 nan 8.310 nan 0.000 0.576 9 A N 0.388 123.206 122.820 -0.003 0.000 1.933 9 A HA -0.009 4.312 4.320 0.001 0.000 0.218 9 A C 2.051 179.634 177.584 -0.002 0.000 1.175 9 A CA 1.504 53.536 52.037 -0.008 0.000 0.628 9 A CB -1.048 17.943 19.000 -0.015 0.000 0.814 9 A HN 0.924 nan 8.150 nan 0.000 0.444 10 L N 0.190 121.417 121.223 0.006 0.000 1.989 10 L HA -0.171 4.170 4.340 0.001 0.000 0.211 10 L C 2.247 179.136 176.870 0.031 0.000 1.071 10 L CA 2.812 57.664 54.840 0.020 0.000 0.749 10 L CB -0.771 41.300 42.059 0.020 0.000 0.890 10 L HN 0.595 nan 8.230 nan 0.000 0.431 11 E N -1.077 119.139 120.200 0.026 0.000 2.077 11 E HA -0.186 4.165 4.350 0.001 0.000 0.193 11 E C 2.041 178.660 176.600 0.033 0.000 0.989 11 E CA 1.284 57.703 56.400 0.031 0.000 0.800 11 E CB -0.025 29.689 29.700 0.024 0.000 0.746 11 E HN 0.616 nan 8.360 nan 0.000 0.452 12 S N 0.654 116.366 115.700 0.020 0.000 2.368 12 S HA -0.179 4.291 4.470 0.001 0.000 0.225 12 S C 1.836 176.449 174.600 0.021 0.000 1.030 12 S CA 1.505 59.714 58.200 0.014 0.000 0.999 12 S CB -0.221 62.978 63.200 -0.001 0.000 0.844 12 S HN 0.120 nan 8.310 nan 0.000 0.459 13 K N 2.217 122.626 120.400 0.016 0.000 2.057 13 K HA 0.160 4.481 4.320 0.001 0.000 0.206 13 K C 2.023 178.694 176.600 0.117 0.000 1.050 13 K CA 1.298 57.594 56.287 0.014 0.000 0.935 13 K CB -0.839 31.643 32.500 -0.030 0.000 0.715 13 K HN 0.205 nan 8.250 nan 0.000 0.439 14 A N 1.052 123.949 122.820 0.128 0.000 1.865 14 A HA -0.210 4.111 4.320 0.001 0.000 0.217 14 A C 2.205 179.880 177.584 0.152 0.000 1.191 14 A CA 1.978 54.114 52.037 0.166 0.000 0.623 14 A CB -0.575 18.489 19.000 0.107 0.000 0.826 14 A HN 0.379 nan 8.150 nan 0.000 0.444 15 R N 0.021 120.580 120.500 0.100 0.000 2.070 15 R HA -0.127 4.214 4.340 0.001 0.000 0.233 15 R C 2.731 179.090 176.300 0.099 0.000 1.137 15 R CA 1.857 58.006 56.100 0.081 0.000 0.945 15 R CB -0.500 29.830 30.300 0.050 0.000 0.845 15 R HN 0.736 nan 8.270 nan 0.000 0.430 16 S N -0.093 115.662 115.700 0.093 0.000 2.382 16 S HA -0.182 4.289 4.470 0.001 0.000 0.228 16 S C 1.728 176.435 174.600 0.179 0.000 1.027 16 S CA 0.730 58.983 58.200 0.089 0.000 0.991 16 S CB -0.449 62.768 63.200 0.030 0.000 0.823 16 S HN 0.441 nan 8.310 nan 0.000 0.469 17 W N 2.116 123.422 121.300 0.010 0.000 2.402 17 W HA 0.238 4.899 4.660 0.001 0.000 0.286 17 W C 1.989 178.522 176.519 0.022 0.000 1.221 17 W CA -0.030 57.324 57.345 0.015 0.000 1.257 17 W CB -0.850 28.617 29.460 0.013 0.000 1.120 17 W HN 0.309 nan 8.180 nan 0.000 0.551 18 L N -0.330 121.024 121.223 0.219 0.000 2.046 18 L HA -0.258 4.083 4.340 0.001 0.000 0.208 18 L C 2.372 179.293 176.870 0.085 0.000 1.077 18 L CA 1.349 56.243 54.840 0.091 0.000 0.747 18 L CB -0.790 41.309 42.059 0.066 0.000 0.896 18 L HN -0.160 nan 8.230 nan 0.000 0.432 19 I N -0.508 120.124 120.570 0.102 0.000 2.252 19 I HA -0.284 3.886 4.170 0.001 0.000 0.245 19 I C 2.548 178.723 176.117 0.097 0.000 1.102 19 I CA 1.235 62.582 61.300 0.078 0.000 1.385 19 I CB -0.286 37.754 38.000 0.066 0.000 1.064 19 I HN 0.325 nan 8.210 nan 0.000 0.414 20 E N 1.008 121.301 120.200 0.155 0.000 2.153 20 E HA -0.205 4.146 4.350 0.001 0.000 0.194 20 E C 1.928 178.627 176.600 0.166 0.000 0.988 20 E CA 0.858 57.364 56.400 0.178 0.000 0.811 20 E CB 0.206 30.073 29.700 0.278 0.000 0.746 20 E HN 0.265 nan 8.360 nan 0.000 0.466 21 R N -0.963 119.624 120.500 0.145 0.000 2.310 21 R HA 0.085 4.426 4.340 0.001 0.000 0.202 21 R C 1.154 177.495 176.300 0.069 0.000 0.933 21 R CA 0.809 56.973 56.100 0.107 0.000 1.054 21 R CB 0.634 30.956 30.300 0.036 0.000 0.985 21 R HN 0.334 nan 8.270 nan 0.000 0.489 22 G N 0.060 108.887 108.800 0.044 0.000 2.148 22 G HA2 -0.213 3.748 3.960 0.001 0.000 0.203 22 G HA3 -0.213 3.748 3.960 0.001 0.000 0.203 22 G C -0.222 174.664 174.900 -0.023 0.000 0.993 22 G CA -0.107 44.998 45.100 0.008 0.000 0.661 22 G HN 0.109 nan 8.290 nan 0.000 0.518 23 V N 1.569 121.474 119.914 -0.014 0.000 2.409 23 V HA 0.589 4.709 4.120 0.001 0.000 0.291 23 V C -0.109 175.987 176.094 0.003 0.000 1.020 23 V CA -1.064 61.223 62.300 -0.021 0.000 0.848 23 V CB 1.720 33.522 31.823 -0.034 0.000 0.990 23 V HN 0.280 nan 8.190 nan 0.000 0.430 24 E N 3.308 123.509 120.200 0.001 0.000 2.250 24 E HA 0.424 4.774 4.350 0.001 0.000 0.269 24 E C 0.851 177.457 176.600 0.009 0.000 1.018 24 E CA -0.780 55.626 56.400 0.009 0.000 0.873 24 E CB 1.956 31.660 29.700 0.008 0.000 1.134 24 E HN 0.316 nan 8.360 nan 0.000 0.403 25 I N 1.165 121.742 120.570 0.013 0.000 2.194 25 I HA -0.272 3.899 4.170 0.001 0.000 0.246 25 I C 1.375 177.499 176.117 0.012 0.000 1.093 25 I CA 1.516 62.823 61.300 0.013 0.000 1.355 25 I CB -0.852 37.154 38.000 0.010 0.000 1.046 25 I HN 0.477 nan 8.210 nan 0.000 0.413 26 D N 0.893 121.299 120.400 0.011 0.000 2.178 26 D HA -0.165 4.475 4.640 0.001 0.000 0.201 26 D C 1.835 178.142 176.300 0.011 0.000 0.980 26 D CA 0.917 54.924 54.000 0.012 0.000 0.842 26 D CB -0.112 40.694 40.800 0.011 0.000 0.948 26 D HN 0.312 nan 8.370 nan 0.000 0.472 27 D N -0.108 120.294 120.400 0.004 0.000 2.117 27 D HA -0.093 4.547 4.640 0.001 0.000 0.197 27 D C 2.177 178.477 176.300 -0.000 0.000 0.987 27 D CA 0.653 54.650 54.000 -0.005 0.000 0.829 27 D CB -0.046 40.743 40.800 -0.017 0.000 0.961 27 D HN 0.315 nan 8.370 nan 0.000 0.460 28 I N 1.135 121.710 120.570 0.009 0.000 2.353 28 I HA -0.161 4.010 4.170 0.001 0.000 0.248 28 I C 2.545 178.682 176.117 0.033 0.000 1.119 28 I CA 0.613 61.926 61.300 0.020 0.000 1.417 28 I CB -0.242 37.773 38.000 0.025 0.000 1.078 28 I HN -0.114 nan 8.210 nan 0.000 0.421 29 A N 0.775 123.613 122.820 0.030 0.000 1.978 29 A HA -0.227 4.094 4.320 0.001 0.000 0.220 29 A C 2.185 179.801 177.584 0.054 0.000 1.170 29 A CA 1.673 53.732 52.037 0.037 0.000 0.636 29 A CB -0.551 18.465 19.000 0.028 0.000 0.810 29 A HN 0.453 nan 8.150 nan 0.000 0.448 30 E N -0.236 119.992 120.200 0.048 0.000 2.110 30 E HA -0.128 4.223 4.350 0.001 0.000 0.193 30 E C 1.871 178.531 176.600 0.100 0.000 0.988 30 E CA 1.048 57.485 56.400 0.063 0.000 0.804 30 E CB -0.258 29.460 29.700 0.030 0.000 0.745 30 E HN 0.660 nan 8.360 nan 0.000 0.458 31 L N 0.378 121.647 121.223 0.077 0.000 2.093 31 L HA -0.144 4.196 4.340 0.001 0.000 0.208 31 L C 2.419 179.410 176.870 0.202 0.000 1.085 31 L CA 0.569 55.479 54.840 0.116 0.000 0.755 31 L CB -0.360 41.734 42.059 0.057 0.000 0.904 31 L HN 0.050 nan 8.230 nan 0.000 0.435 32 V N -0.045 119.949 119.914 0.134 0.000 2.343 32 V HA -0.283 3.837 4.120 0.001 0.000 0.247 32 V C 2.406 178.583 176.094 0.138 0.000 1.051 32 V CA 1.551 63.920 62.300 0.115 0.000 1.036 32 V CB -0.432 31.425 31.823 0.058 0.000 0.654 32 V HN 0.299 nan 8.190 nan 0.000 0.451 33 L N -0.257 121.052 121.223 0.144 0.000 2.046 33 L HA -0.166 4.175 4.340 0.001 0.000 0.208 33 L C 2.188 179.176 176.870 0.196 0.000 1.077 33 L CA 1.995 56.926 54.840 0.151 0.000 0.747 33 L CB -0.880 41.260 42.059 0.134 0.000 0.896 33 L HN 0.357 nan 8.230 nan 0.000 0.432 34 F N -0.457 119.545 119.950 0.086 0.000 2.161 34 F HA -0.244 4.284 4.527 0.001 0.000 0.300 34 F C 1.960 177.854 175.800 0.156 0.000 1.089 34 F CA 1.900 59.961 58.000 0.102 0.000 1.282 34 F CB -0.224 38.818 39.000 0.069 0.000 1.010 34 F HN 0.082 nan 8.300 nan 0.000 0.485 35 L N -0.801 120.514 121.223 0.154 0.000 2.209 35 L HA -0.068 4.272 4.340 0.001 0.000 0.207 35 L C 2.191 179.108 176.870 0.079 0.000 1.094 35 L CA 0.657 55.553 54.840 0.093 0.000 0.790 35 L CB -0.471 41.695 42.059 0.177 0.000 0.932 35 L HN 0.127 nan 8.230 nan 0.000 0.447 36 Q N -0.822 119.056 119.800 0.130 0.000 2.378 36 Q HA -0.047 4.293 4.340 0.001 0.000 0.229 36 Q C 1.898 178.106 176.000 0.346 0.000 0.882 36 Q CA 0.299 56.240 55.803 0.229 0.000 0.936 36 Q CB 0.496 29.352 28.738 0.197 0.000 1.092 36 Q HN 0.467 nan 8.270 nan 0.000 0.535 37 Q N 1.085 121.020 119.800 0.225 0.000 2.181 37 Q HA -0.141 4.199 4.340 0.001 0.000 0.205 37 Q C 1.277 177.356 176.000 0.132 0.000 0.980 37 Q CA 1.078 56.995 55.803 0.190 0.000 0.862 37 Q CB 0.307 29.121 28.738 0.127 0.000 0.905 37 Q HN -0.009 nan 8.270 nan 0.000 0.429 38 K N -0.454 120.007 120.400 0.103 0.000 2.442 38 K HA -0.132 4.188 4.320 0.001 0.000 0.198 38 K C 1.004 177.500 176.600 -0.173 0.000 1.042 38 K CA 0.995 57.260 56.287 -0.036 0.000 0.958 38 K CB 0.037 32.485 32.500 -0.087 0.000 0.766 38 K HN 0.420 nan 8.250 nan 0.000 0.474 39 Y N -0.549 119.647 120.300 -0.173 0.000 2.535 39 Y HA 0.090 4.640 4.550 0.001 0.000 0.266 39 Y C 0.142 175.687 175.900 -0.593 0.000 1.088 39 Y CA -0.047 57.803 58.100 -0.416 0.000 1.285 39 Y CB 0.378 38.492 38.460 -0.576 0.000 1.166 39 Y HN 0.110 nan 8.280 nan 0.000 0.525 40 H N -1.032 118.144 119.070 0.176 0.000 2.569 40 H HA 0.357 4.913 4.556 0.001 0.000 0.247 40 H C -2.803 172.557 175.328 0.053 0.000 1.346 40 H CA -2.614 53.483 56.048 0.083 0.000 1.502 40 H CB 0.352 30.192 29.762 0.130 0.000 1.512 40 H HN -0.093 nan 8.280 nan 0.000 0.502 41 P HA 0.087 nan 4.420 nan 0.000 0.264 41 P C 1.170 178.505 177.300 0.058 0.000 1.183 41 P CA 1.292 64.425 63.100 0.054 0.000 0.763 41 P CB 0.832 32.536 31.700 0.008 0.000 0.807 42 G N 1.343 110.180 108.800 0.063 0.000 2.195 42 G HA2 -0.218 3.743 3.960 0.001 0.000 0.224 42 G HA3 -0.218 3.743 3.960 0.001 0.000 0.224 42 G C -0.182 174.770 174.900 0.086 0.000 0.990 42 G CA -0.294 44.840 45.100 0.056 0.000 0.639 42 G HN 0.610 nan 8.290 nan 0.000 0.514 43 L N 2.244 123.545 121.223 0.130 0.000 2.462 43 L HA 0.601 4.942 4.340 0.001 0.000 0.272 43 L C 0.395 177.333 176.870 0.113 0.000 1.166 43 L CA 0.038 54.977 54.840 0.164 0.000 0.880 43 L CB 0.330 42.523 42.059 0.224 0.000 1.142 43 L HN 0.336 nan 8.230 nan 0.000 0.473 44 E N 3.460 123.718 120.200 0.096 0.000 2.249 44 E HA 0.132 4.483 4.350 0.001 0.000 0.263 44 E C 0.463 177.099 176.600 0.061 0.000 0.950 44 E CA -0.847 55.595 56.400 0.071 0.000 0.827 44 E CB 1.762 31.496 29.700 0.057 0.000 1.220 44 E HN 0.644 nan 8.360 nan 0.000 0.411 45 L N 2.248 123.502 121.223 0.052 0.000 2.127 45 L HA -0.213 4.127 4.340 0.001 0.000 0.211 45 L C 1.906 178.796 176.870 0.033 0.000 1.089 45 L CA 2.054 56.920 54.840 0.044 0.000 0.757 45 L CB -0.518 41.565 42.059 0.040 0.000 0.899 45 L HN 0.674 nan 8.230 nan 0.000 0.434 46 D N -0.485 119.933 120.400 0.031 0.000 2.104 46 D HA -0.267 4.373 4.640 0.001 0.000 0.194 46 D C 2.030 178.340 176.300 0.018 0.000 0.994 46 D CA 1.758 55.771 54.000 0.023 0.000 0.830 46 D CB -0.453 40.362 40.800 0.025 0.000 0.959 46 D HN 0.334 nan 8.370 nan 0.000 0.452 47 I N 1.266 121.849 120.570 0.022 0.000 2.315 47 I HA -0.188 3.983 4.170 0.001 0.000 0.248 47 I C 2.822 178.929 176.117 -0.016 0.000 1.117 47 I CA 0.359 61.661 61.300 0.003 0.000 1.404 47 I CB -1.283 36.719 38.000 0.002 0.000 1.071 47 I HN 0.218 nan 8.210 nan 0.000 0.419 48 C N 0.350 119.649 119.300 -0.002 0.000 2.429 48 C HA -0.134 4.326 4.460 0.001 0.000 0.277 48 C C 3.021 178.013 174.990 0.004 0.000 1.262 48 C CA 0.589 59.606 59.018 -0.003 0.000 1.733 48 C CB -1.079 26.677 27.740 0.026 0.000 2.010 48 C HN 0.477 nan 8.230 nan 0.000 0.483 49 R N 0.807 121.313 120.500 0.009 0.000 2.091 49 R HA -0.191 4.150 4.340 0.001 0.000 0.238 49 R C 2.249 178.545 176.300 -0.007 0.000 1.136 49 R CA 1.696 57.799 56.100 0.005 0.000 0.959 49 R CB -0.329 29.974 30.300 0.005 0.000 0.856 49 R HN 0.626 nan 8.270 nan 0.000 0.437 50 Q N -0.115 119.682 119.800 -0.006 0.000 2.096 50 Q HA -0.167 4.174 4.340 0.001 0.000 0.204 50 Q C 1.752 177.773 176.000 0.035 0.000 0.982 50 Q CA 2.084 57.878 55.803 -0.015 0.000 0.850 50 Q CB -0.111 28.640 28.738 0.022 0.000 0.901 50 Q HN 0.455 nan 8.270 nan 0.000 0.422 51 N N -0.521 118.213 118.700 0.057 0.000 2.270 51 N HA -0.103 4.638 4.740 0.001 0.000 0.181 51 N C 1.620 177.166 175.510 0.060 0.000 1.016 51 N CA 0.766 53.859 53.050 0.073 0.000 0.870 51 N CB 0.076 38.530 38.487 -0.055 0.000 0.979 51 N HN -0.028 nan 8.380 nan 0.000 0.431 52 V N 1.286 121.218 119.914 0.030 0.000 2.343 52 V HA -0.174 3.947 4.120 0.001 0.000 0.247 52 V C 2.116 178.232 176.094 0.038 0.000 1.051 52 V CA 1.467 63.790 62.300 0.038 0.000 1.036 52 V CB -0.385 31.453 31.823 0.026 0.000 0.654 52 V HN 0.301 nan 8.190 nan 0.000 0.451 53 E N -0.635 119.559 120.200 -0.010 0.000 2.085 53 E HA -0.209 4.141 4.350 0.001 0.000 0.194 53 E C 2.209 178.781 176.600 -0.047 0.000 0.994 53 E CA 1.321 57.684 56.400 -0.061 0.000 0.801 53 E CB -0.425 29.184 29.700 -0.153 0.000 0.743 53 E HN 0.664 nan 8.360 nan 0.000 0.453 54 H N 0.125 119.220 119.070 0.042 0.000 2.353 54 H HA -0.058 4.498 4.556 0.001 0.000 0.300 54 H C 2.354 177.760 175.328 0.129 0.000 1.090 54 H CA 1.145 57.239 56.048 0.076 0.000 1.327 54 H CB -0.196 29.608 29.762 0.070 0.000 1.383 54 H HN -0.011 nan 8.280 nan 0.000 0.508 55 V N 1.287 121.360 119.914 0.265 0.000 2.343 55 V HA -0.221 3.899 4.120 0.001 0.000 0.247 55 V C 2.759 178.940 176.094 0.145 0.000 1.051 55 V CA 1.276 63.728 62.300 0.253 0.000 1.036 55 V CB -0.580 31.368 31.823 0.208 0.000 0.654 55 V HN 0.267 nan 8.190 nan 0.000 0.451 56 L N -0.503 120.780 121.223 0.100 0.000 2.362 56 L HA -0.084 4.257 4.340 0.001 0.000 0.219 56 L C 2.504 179.409 176.870 0.058 0.000 1.134 56 L CA 1.077 55.957 54.840 0.067 0.000 0.807 56 L CB -0.464 41.623 42.059 0.047 0.000 0.927 56 L HN 0.269 nan 8.230 nan 0.000 0.447 57 R N 0.009 120.550 120.500 0.068 0.000 2.299 57 R HA 0.033 4.373 4.340 0.001 0.000 0.197 57 R C 0.256 176.587 176.300 0.052 0.000 0.971 57 R CA 0.240 56.374 56.100 0.056 0.000 1.030 57 R CB 0.033 30.373 30.300 0.067 0.000 0.932 57 R HN 0.284 nan 8.270 nan 0.000 0.477 58 K N 1.206 121.638 120.400 0.053 0.000 2.234 58 K HA 0.101 4.422 4.320 0.001 0.000 0.282 58 K C 0.783 177.392 176.600 0.014 0.000 1.039 58 K CA -0.222 56.078 56.287 0.021 0.000 0.928 58 K CB 1.444 33.942 32.500 -0.003 0.000 1.039 58 K HN -0.022 nan 8.250 nan 0.000 0.470 59 R N 2.602 123.104 120.500 0.004 0.000 2.091 59 R HA -0.195 4.145 4.340 0.001 0.000 0.238 59 R C 1.210 177.512 176.300 0.003 0.000 1.136 59 R CA 1.600 57.703 56.100 0.005 0.000 0.959 59 R CB 0.181 30.481 30.300 -0.000 0.000 0.856 59 R HN 0.620 nan 8.270 nan 0.000 0.437 60 E N 0.086 120.280 120.200 -0.010 0.000 2.085 60 E HA -0.173 4.177 4.350 0.001 0.000 0.194 60 E C 2.058 178.658 176.600 0.000 0.000 0.994 60 E CA 1.553 57.946 56.400 -0.011 0.000 0.801 60 E CB -0.144 29.538 29.700 -0.029 0.000 0.743 60 E HN 0.243 nan 8.360 nan 0.000 0.453 61 V N 1.334 121.252 119.914 0.007 0.000 2.307 61 V HA -0.273 3.848 4.120 0.001 0.000 0.245 61 V C 2.422 178.534 176.094 0.030 0.000 1.045 61 V CA 1.833 64.146 62.300 0.022 0.000 1.024 61 V CB -0.558 31.289 31.823 0.040 0.000 0.651 61 V HN 0.239 nan 8.190 nan 0.000 0.449 62 Q N 0.083 119.903 119.800 0.034 0.000 2.061 62 Q HA -0.209 4.131 4.340 0.001 0.000 0.204 62 Q C 2.266 178.293 176.000 0.045 0.000 0.984 62 Q CA 1.760 57.590 55.803 0.045 0.000 0.846 62 Q CB -0.313 28.450 28.738 0.043 0.000 0.902 62 Q HN 0.609 nan 8.270 nan 0.000 0.421 63 N N 0.500 119.219 118.700 0.031 0.000 2.104 63 N HA -0.162 4.579 4.740 0.001 0.000 0.190 63 N C 1.644 177.167 175.510 0.021 0.000 1.024 63 N CA 1.486 54.552 53.050 0.027 0.000 0.853 63 N CB -0.379 38.117 38.487 0.014 0.000 1.008 63 N HN 0.275 nan 8.380 nan 0.000 0.424 64 A N 0.769 123.599 122.820 0.016 0.000 1.898 64 A HA -0.059 4.261 4.320 0.001 0.000 0.216 64 A C 2.550 180.138 177.584 0.007 0.000 1.181 64 A CA 1.221 53.265 52.037 0.011 0.000 0.620 64 A CB -0.767 18.241 19.000 0.014 0.000 0.819 64 A HN 0.099 nan 8.150 nan 0.000 0.442 65 V N -0.223 119.702 119.914 0.019 0.000 2.287 65 V HA -0.264 3.856 4.120 0.001 0.000 0.248 65 V C 2.537 178.623 176.094 -0.014 0.000 1.053 65 V CA 2.053 64.358 62.300 0.009 0.000 1.027 65 V CB -0.830 31.018 31.823 0.042 0.000 0.646 65 V HN 0.484 nan 8.190 nan 0.000 0.447 66 L N -0.102 121.161 121.223 0.067 0.000 2.017 66 L HA -0.150 4.191 4.340 0.001 0.000 0.208 66 L C 2.644 179.536 176.870 0.037 0.000 1.073 66 L CA 2.450 57.389 54.840 0.165 0.000 0.745 66 L CB -1.336 40.853 42.059 0.216 0.000 0.894 66 L HN 0.349 nan 8.230 nan 0.000 0.432 67 T N -0.976 113.565 114.554 -0.021 0.000 2.708 67 T HA -0.135 4.216 4.350 0.001 0.000 0.266 67 T C 1.851 176.384 174.700 -0.279 0.000 1.037 67 T CA 1.332 63.370 62.100 -0.104 0.000 1.146 67 T CB -0.844 67.972 68.868 -0.088 0.000 0.865 67 T HN 0.512 nan 8.240 nan 0.000 0.435 68 G N 1.244 109.882 108.800 -0.271 0.000 2.404 68 G HA2 -0.094 3.866 3.960 0.001 0.000 0.215 68 G HA3 -0.094 3.866 3.960 0.001 0.000 0.215 68 G C 1.550 176.231 174.900 -0.366 0.000 1.174 68 G CA 0.391 45.249 45.100 -0.404 0.000 0.780 68 G HN 0.482 nan 8.290 nan 0.000 0.537 69 I N 0.402 120.743 120.570 -0.381 0.000 2.286 69 I HA -0.190 3.980 4.170 0.001 0.000 0.248 69 I C 2.823 178.525 176.117 -0.692 0.000 1.115 69 I CA 1.372 62.294 61.300 -0.630 0.000 1.392 69 I CB -0.168 37.163 38.000 -1.114 0.000 1.065 69 I HN 0.207 nan 8.210 nan 0.000 0.418 70 Q N 1.481 120.956 119.800 -0.541 0.000 2.096 70 Q HA -0.194 4.147 4.340 0.001 0.000 0.204 70 Q C 2.088 178.006 176.000 -0.136 0.000 0.982 70 Q CA 1.897 57.627 55.803 -0.123 0.000 0.850 70 Q CB -0.383 28.405 28.738 0.083 0.000 0.901 70 Q HN 0.498 nan 8.270 nan 0.000 0.422 71 L N 0.085 121.145 121.223 -0.273 0.000 2.056 71 L HA -0.166 4.174 4.340 0.001 0.000 0.207 71 L C 1.955 178.761 176.870 -0.106 0.000 1.078 71 L CA 1.253 55.943 54.840 -0.251 0.000 0.749 71 L CB -0.489 41.209 42.059 -0.601 0.000 0.901 71 L HN 0.231 nan 8.230 nan 0.000 0.433 72 D N -0.291 120.054 120.400 -0.091 0.000 2.117 72 D HA -0.082 4.558 4.640 0.001 0.000 0.197 72 D C 1.287 177.544 176.300 -0.072 0.000 0.987 72 D CA 0.694 54.681 54.000 -0.022 0.000 0.829 72 D CB -0.213 40.568 40.800 -0.032 0.000 0.961 72 D HN -0.013 nan 8.370 nan 0.000 0.460 76 E N 0.835 121.007 120.200 -0.046 0.000 2.085 76 E HA -0.141 4.209 4.350 0.001 0.000 0.194 76 E C 1.331 177.913 176.600 -0.030 0.000 0.994 76 E CA 1.489 57.856 56.400 -0.055 0.000 0.801 76 E CB -0.077 29.581 29.700 -0.069 0.000 0.743 76 E HN 0.597 nan 8.360 nan 0.000 0.453 77 K N -0.931 119.461 120.400 -0.013 0.000 2.487 77 K HA 0.081 4.402 4.320 0.001 0.000 0.192 77 K C 0.773 177.369 176.600 -0.007 0.000 1.027 77 K CA 0.442 56.727 56.287 -0.004 0.000 1.054 77 K CB 0.573 33.078 32.500 0.009 0.000 0.824 77 K HN 0.245 nan 8.250 nan 0.000 0.510 78 G N 2.510 111.302 108.800 -0.013 0.000 2.273 78 G HA2 -0.286 3.674 3.960 0.001 0.000 0.280 78 G HA3 -0.286 3.674 3.960 0.001 0.000 0.280 78 G C 0.135 175.029 174.900 -0.009 0.000 1.047 78 G CA 0.395 45.486 45.100 -0.014 0.000 0.869 78 G HN 0.508 nan 8.290 nan 0.000 0.502 79 E N -0.937 119.259 120.200 -0.005 0.000 2.474 79 E HA 0.263 4.614 4.350 0.001 0.000 0.195 79 E C 1.212 177.810 176.600 -0.003 0.000 1.039 79 E CA -0.239 56.160 56.400 -0.002 0.000 0.881 79 E CB 0.449 30.152 29.700 0.004 0.000 0.970 79 E HN 0.591 nan 8.360 nan 0.000 0.486 80 L N 1.721 122.940 121.223 -0.007 0.000 2.399 80 L HA 0.229 4.569 4.340 0.001 0.000 0.266 80 L C 0.582 177.448 176.870 -0.007 0.000 1.114 80 L CA -0.995 53.841 54.840 -0.007 0.000 0.804 80 L CB 0.923 42.975 42.059 -0.012 0.000 1.146 80 L HN -0.077 nan 8.230 nan 0.000 0.451 81 V N -0.462 119.450 119.914 -0.003 0.000 2.924 81 V HA 0.182 4.302 4.120 0.001 0.000 0.305 81 V C 0.120 176.210 176.094 -0.007 0.000 1.073 81 V CA -0.850 61.449 62.300 -0.002 0.000 1.098 81 V CB 0.758 32.582 31.823 0.003 0.000 1.000 81 V HN 0.673 nan 8.190 nan 0.000 0.484 82 Q N 3.978 123.774 119.800 -0.006 0.000 2.299 82 Q HA 0.376 4.717 4.340 0.001 0.000 0.246 82 Q C -1.497 174.500 176.000 -0.004 0.000 0.935 82 Q CA -1.453 54.344 55.803 -0.010 0.000 0.887 82 Q CB 1.152 29.885 28.738 -0.008 0.000 1.223 82 Q HN 0.810 nan 8.270 nan 0.000 0.439 83 P HA 0.011 nan 4.420 nan 0.000 0.255 83 P C 1.049 178.326 177.300 -0.038 0.000 1.248 83 P CA 0.081 63.171 63.100 -0.017 0.000 0.807 83 P CB 0.392 32.086 31.700 -0.010 0.000 1.150 84 L N 1.096 122.299 121.223 -0.033 0.000 2.079 84 L HA -0.210 4.130 4.340 0.001 0.000 0.210 84 L C 2.614 179.430 176.870 -0.090 0.000 1.081 84 L CA 2.109 56.910 54.840 -0.065 0.000 0.752 84 L CB -1.247 40.802 42.059 -0.016 0.000 0.896 84 L HN -0.068 nan 8.230 nan 0.000 0.433 85 Q N -0.061 119.707 119.800 -0.053 0.000 2.014 85 Q HA -0.249 4.092 4.340 0.001 0.000 0.207 85 Q C 1.996 177.958 176.000 -0.065 0.000 0.993 85 Q CA 2.465 58.239 55.803 -0.049 0.000 0.850 85 Q CB -0.466 28.254 28.738 -0.030 0.000 0.916 85 Q HN 0.586 nan 8.270 nan 0.000 0.417 86 N N -0.172 118.493 118.700 -0.058 0.000 2.188 86 N HA -0.067 4.674 4.740 0.001 0.000 0.184 86 N C 1.845 177.304 175.510 -0.085 0.000 1.018 86 N CA 1.347 54.363 53.050 -0.057 0.000 0.858 86 N CB -0.233 38.231 38.487 -0.038 0.000 0.989 86 N HN 0.371 nan 8.380 nan 0.000 0.426 87 I N 0.979 121.473 120.570 -0.127 0.000 2.127 87 I HA -0.235 3.936 4.170 0.001 0.000 0.241 87 I C 2.018 177.960 176.117 -0.291 0.000 1.075 87 I CA 1.092 62.270 61.300 -0.204 0.000 1.334 87 I CB -0.189 37.643 38.000 -0.280 0.000 1.040 87 I HN 0.043 nan 8.210 nan 0.000 0.405 88 I N -0.172 120.207 120.570 -0.319 0.000 2.286 88 I HA -0.229 3.941 4.170 0.001 0.000 0.245 88 I C 2.636 178.684 176.117 -0.114 0.000 1.104 88 I CA 1.074 62.225 61.300 -0.248 0.000 1.397 88 I CB -0.314 37.620 38.000 -0.111 0.000 1.072 88 I HN 0.142 nan 8.210 nan 0.000 0.417 89 S N 0.938 116.585 115.700 -0.089 0.000 2.359 89 S HA -0.161 4.310 4.470 0.001 0.000 0.224 89 S C 2.100 176.672 174.600 -0.046 0.000 1.035 89 S CA 1.538 59.699 58.200 -0.066 0.000 1.018 89 S CB -0.305 62.864 63.200 -0.052 0.000 0.876 89 S HN 0.548 nan 8.310 nan 0.000 0.448 90 A N 0.553 123.353 122.820 -0.032 0.000 2.206 90 A HA 0.130 4.450 4.320 0.001 0.000 0.211 90 A C 0.796 178.415 177.584 0.058 0.000 1.158 90 A CA 0.847 52.895 52.037 0.018 0.000 0.761 90 A CB -0.360 18.640 19.000 0.001 0.000 0.801 90 A HN 0.424 nan 8.150 nan 0.000 0.473 91 D N 0.265 120.671 120.400 0.010 0.000 2.699 91 D HA -0.122 4.519 4.640 0.001 0.000 0.239 91 D C -0.526 175.808 176.300 0.055 0.000 1.136 91 D CA 0.655 54.683 54.000 0.046 0.000 0.668 91 D CB -1.491 39.420 40.800 0.184 0.000 1.060 91 D HN 0.495 nan 8.370 nan 0.000 0.429 92 E N -0.477 119.732 120.200 0.015 0.000 2.568 92 E HA 0.137 4.487 4.350 0.001 0.000 0.262 92 E C 1.688 178.329 176.600 0.069 0.000 0.961 92 E CA 0.918 57.339 56.400 0.035 0.000 0.945 92 E CB 0.313 30.027 29.700 0.023 0.000 0.924 92 E HN 0.492 nan 8.360 nan 0.000 0.467 93 G N 3.294 112.118 108.800 0.040 0.000 2.448 93 G HA2 -0.196 3.764 3.960 0.001 0.000 0.219 93 G HA3 -0.196 3.764 3.960 0.001 0.000 0.219 93 G C 1.236 176.160 174.900 0.039 0.000 1.127 93 G CA 0.213 45.331 45.100 0.030 0.000 0.766 93 G HN 0.449 nan 8.290 nan 0.000 0.552 94 L N -0.690 120.567 121.223 0.056 0.000 2.591 94 L HA 0.271 4.611 4.340 0.001 0.000 0.228 94 L C 0.409 177.332 176.870 0.089 0.000 1.133 94 L CA -0.464 54.407 54.840 0.053 0.000 0.880 94 L CB 0.025 42.111 42.059 0.045 0.000 1.033 94 L HN 0.185 nan 8.230 nan 0.000 0.450 95 Y N 0.473 120.757 120.300 -0.027 0.000 2.425 95 Y HA 0.425 4.975 4.550 0.001 0.000 0.347 95 Y C 1.048 176.915 175.900 -0.056 0.000 0.976 95 Y CA -0.966 57.114 58.100 -0.033 0.000 1.190 95 Y CB 1.368 39.805 38.460 -0.039 0.000 1.136 95 Y HN -0.073 nan 8.280 nan 0.000 0.517 96 G N 3.846 112.406 108.800 -0.400 0.000 3.453 96 G HA2 0.072 4.033 3.960 0.001 0.000 0.263 96 G HA3 0.072 4.033 3.960 0.001 0.000 0.263 96 G C 0.829 175.480 174.900 -0.416 0.000 1.060 96 G CA 0.203 45.111 45.100 -0.321 0.000 0.793 96 G HN 0.630 nan 8.290 nan 0.000 0.532 97 V N 1.948 121.395 119.914 -0.778 0.000 2.490 97 V HA -0.160 3.961 4.120 0.001 0.000 0.250 97 V C 2.734 178.716 176.094 -0.187 0.000 1.061 97 V CA 2.152 64.195 62.300 -0.428 0.000 1.064 97 V CB -0.184 31.408 31.823 -0.385 0.000 0.670 97 V HN 0.591 nan 8.190 nan 0.000 0.461 98 D N 0.445 120.582 120.400 -0.438 0.000 2.144 98 D HA -0.229 4.412 4.640 0.001 0.000 0.200 98 D C 1.776 178.006 176.300 -0.115 0.000 0.978 98 D CA 1.268 54.993 54.000 -0.458 0.000 0.833 98 D CB -0.216 40.072 40.800 -0.853 0.000 0.961 98 D HN 0.448 nan 8.370 nan 0.000 0.470 99 E N 0.181 120.324 120.200 -0.096 0.000 2.152 99 E HA -0.016 4.335 4.350 0.001 0.000 0.192 99 E C 2.220 178.800 176.600 -0.032 0.000 0.983 99 E CA 0.133 56.550 56.400 0.028 0.000 0.818 99 E CB -0.024 29.709 29.700 0.055 0.000 0.758 99 E HN 0.266 nan 8.360 nan 0.000 0.467 100 I N 0.340 120.872 120.570 -0.063 0.000 2.202 100 I HA -0.189 3.982 4.170 0.001 0.000 0.242 100 I C 2.204 178.297 176.117 -0.041 0.000 1.091 100 I CA 0.861 62.124 61.300 -0.062 0.000 1.368 100 I CB -0.797 37.166 38.000 -0.061 0.000 1.058 100 I HN 0.220 nan 8.210 nan 0.000 0.410 101 L N 1.459 122.691 121.223 0.016 0.000 2.046 101 L HA -0.115 4.225 4.340 0.001 0.000 0.208 101 L C 2.546 179.409 176.870 -0.012 0.000 1.077 101 L CA 2.157 57.024 54.840 0.045 0.000 0.747 101 L CB -0.822 41.340 42.059 0.170 0.000 0.896 101 L HN 0.186 nan 8.230 nan 0.000 0.432 102 A N -0.841 121.948 122.820 -0.052 0.000 1.933 102 A HA -0.191 4.130 4.320 0.001 0.000 0.218 102 A C 2.229 179.620 177.584 -0.322 0.000 1.175 102 A CA 1.720 53.652 52.037 -0.175 0.000 0.628 102 A CB -0.957 17.914 19.000 -0.216 0.000 0.814 102 A HN 0.468 nan 8.150 nan 0.000 0.444 103 L N 0.930 121.967 121.223 -0.310 0.000 2.127 103 L HA -0.165 4.176 4.340 0.001 0.000 0.211 103 L C 2.735 179.542 176.870 -0.105 0.000 1.089 103 L CA 2.536 57.215 54.840 -0.268 0.000 0.757 103 L CB -0.517 41.416 42.059 -0.209 0.000 0.899 103 L HN 0.528 nan 8.230 nan 0.000 0.434 104 S N -1.284 114.373 115.700 -0.072 0.000 2.423 104 S HA -0.146 4.325 4.470 0.001 0.000 0.231 104 S C 2.000 176.589 174.600 -0.019 0.000 1.014 104 S CA 1.324 59.509 58.200 -0.025 0.000 0.965 104 S CB -0.807 62.382 63.200 -0.019 0.000 0.785 104 S HN 0.520 nan 8.310 nan 0.000 0.495 105 I N 1.214 121.761 120.570 -0.039 0.000 2.233 105 I HA -0.092 4.078 4.170 0.001 0.000 0.243 105 I C 2.439 178.567 176.117 0.019 0.000 1.093 105 I CA 0.869 62.161 61.300 -0.013 0.000 1.380 105 I CB -0.481 37.508 38.000 -0.019 0.000 1.067 105 I HN 0.195 nan 8.210 nan 0.000 0.413 106 V N 1.091 121.002 119.914 -0.004 0.000 2.332 106 V HA -0.334 3.786 4.120 0.001 0.000 0.248 106 V C 1.917 178.091 176.094 0.134 0.000 1.055 106 V CA 2.343 64.694 62.300 0.086 0.000 1.038 106 V CB -1.091 30.796 31.823 0.107 0.000 0.651 106 V HN 0.478 nan 8.190 nan 0.000 0.450 107 N N 0.311 119.087 118.700 0.127 0.000 2.348 107 N HA -0.152 4.589 4.740 0.001 0.000 0.185 107 N C 1.759 177.268 175.510 -0.001 0.000 1.019 107 N CA 1.217 54.329 53.050 0.104 0.000 0.880 107 N CB -0.146 38.409 38.487 0.113 0.000 0.965 107 N HN 0.591 nan 8.380 nan 0.000 0.437 108 V N -2.178 117.709 119.914 -0.045 0.000 2.688 108 V HA -0.184 3.937 4.120 0.001 0.000 0.256 108 V C 0.684 176.531 176.094 -0.413 0.000 1.084 108 V CA 1.413 63.583 62.300 -0.217 0.000 1.103 108 V CB -0.738 30.941 31.823 -0.242 0.000 0.688 108 V HN 0.270 nan 8.190 nan 0.000 0.480 109 Y N 1.593 121.893 120.300 -0.000 0.000 2.682 109 Y HA 0.652 5.202 4.550 0.001 0.000 0.251 109 Y C 1.221 177.123 175.900 0.004 0.000 1.172 109 Y CA -0.097 58.003 58.100 0.000 0.000 1.186 109 Y CB 0.485 38.967 38.460 0.037 0.000 1.216 109 Y HN 0.607 nan 8.280 nan 0.000 0.540 110 G N 0.090 108.912 108.800 0.037 0.000 2.712 110 G HA2 -0.241 3.720 3.960 0.001 0.000 0.683 110 G HA3 -0.241 3.720 3.960 0.001 0.000 0.683 110 G C 0.839 175.555 174.900 -0.306 0.000 1.320 110 G CA -0.191 44.865 45.100 -0.073 0.000 0.847 110 G HN 0.422 nan 8.290 nan 0.000 0.553 111 S N -0.709 114.639 115.700 -0.586 0.000 2.474 111 S HA -0.088 4.382 4.470 0.001 0.000 0.235 111 S C 2.518 176.636 174.600 -0.804 0.000 0.997 111 S CA 1.800 59.165 58.200 -1.392 0.000 0.949 111 S CB -0.545 62.081 63.200 -0.957 0.000 0.766 111 S HN 1.687 nan 8.310 nan 0.000 0.517 112 I N -0.708 119.652 120.570 -0.350 0.000 3.083 112 I HA 0.194 4.365 4.170 0.001 0.000 0.273 112 I C 1.900 177.954 176.117 -0.105 0.000 1.297 112 I CA 0.945 62.133 61.300 -0.187 0.000 1.452 112 I CB -0.784 37.124 38.000 -0.154 0.000 1.078 112 I HN 0.312 nan 8.210 nan 0.000 0.484 113 G N 0.119 108.870 108.800 -0.082 0.000 2.887 113 G HA2 0.146 4.107 3.960 0.001 0.000 0.211 113 G HA3 0.146 4.107 3.960 0.001 0.000 0.211 113 G C 1.316 176.382 174.900 0.278 0.000 1.152 113 G CA -0.202 44.951 45.100 0.088 0.000 0.769 113 G HN 0.421 nan 8.290 nan 0.000 0.541 114 F N 2.146 122.159 119.950 0.106 0.000 2.043 114 F HA -0.252 4.275 4.527 0.001 0.000 0.297 114 F C 3.295 179.194 175.800 0.166 0.000 1.118 114 F CA 1.518 59.605 58.000 0.145 0.000 1.202 114 F CB -0.533 38.526 39.000 0.098 0.000 0.965 114 F HN 0.245 nan 8.300 nan 0.000 0.482 115 T N -2.030 112.711 114.554 0.313 0.000 2.788 115 T HA -0.178 4.173 4.350 0.001 0.000 0.268 115 T C 1.548 176.372 174.700 0.207 0.000 1.044 115 T CA 1.424 63.643 62.100 0.199 0.000 1.139 115 T CB -0.566 68.369 68.868 0.110 0.000 0.867 115 T HN 0.111 nan 8.240 nan 0.000 0.454 116 N N 0.618 119.446 118.700 0.213 0.000 2.244 116 N HA -0.037 4.703 4.740 0.001 0.000 0.183 116 N C 1.489 177.169 175.510 0.284 0.000 1.016 116 N CA 1.027 54.233 53.050 0.260 0.000 0.866 116 N CB -0.559 38.043 38.487 0.193 0.000 0.980 116 N HN 0.599 nan 8.380 nan 0.000 0.430 117 Y N 1.123 121.527 120.300 0.174 0.000 2.145 117 Y HA -0.045 4.505 4.550 0.001 0.000 0.286 117 Y C 2.271 178.237 175.900 0.110 0.000 1.145 117 Y CA 1.884 60.063 58.100 0.132 0.000 1.148 117 Y CB -0.814 37.722 38.460 0.128 0.000 0.981 117 Y HN -0.021 nan 8.280 nan 0.000 0.507 118 G N -0.883 107.795 108.800 -0.204 0.000 2.402 118 G HA2 -0.345 3.616 3.960 0.001 0.000 0.216 118 G HA3 -0.345 3.616 3.960 0.001 0.000 0.216 118 G C 1.612 176.456 174.900 -0.093 0.000 1.162 118 G CA 0.950 45.880 45.100 -0.283 0.000 0.777 118 G HN 0.565 nan 8.290 nan 0.000 0.539 119 Y N 1.121 121.387 120.300 -0.058 0.000 2.097 119 Y HA -0.071 4.480 4.550 0.001 0.000 0.282 119 Y C 2.393 178.310 175.900 0.029 0.000 1.152 119 Y CA 1.567 59.672 58.100 0.008 0.000 1.136 119 Y CB -0.429 38.066 38.460 0.059 0.000 0.975 119 Y HN 0.185 nan 8.280 nan 0.000 0.498 120 I N 0.039 120.513 120.570 -0.161 0.000 2.394 120 I HA -0.253 3.918 4.170 0.001 0.000 0.251 120 I C 2.282 178.269 176.117 -0.217 0.000 1.136 120 I CA 1.895 63.054 61.300 -0.235 0.000 1.425 120 I CB -0.471 37.517 38.000 -0.020 0.000 1.079 120 I HN 0.388 nan 8.210 nan 0.000 0.425 121 D N 0.812 121.080 120.400 -0.221 0.000 2.219 121 D HA -0.264 4.377 4.640 0.001 0.000 0.205 121 D C 2.033 178.233 176.300 -0.168 0.000 0.970 121 D CA 1.144 55.014 54.000 -0.217 0.000 0.851 121 D CB 0.198 40.779 40.800 -0.366 0.000 0.943 121 D HN 0.355 nan 8.370 nan 0.000 0.488 122 K N -0.197 120.106 120.400 -0.162 0.000 2.166 122 K HA 0.021 4.342 4.320 0.001 0.000 0.201 122 K C 2.048 178.576 176.600 -0.119 0.000 1.052 122 K CA 0.321 56.542 56.287 -0.109 0.000 0.969 122 K CB 0.327 32.794 32.500 -0.055 0.000 0.761 122 K HN -0.101 nan 8.250 nan 0.000 0.459 123 V N 1.725 121.522 119.914 -0.196 0.000 2.591 123 V HA -0.077 4.043 4.120 0.001 0.000 0.249 123 V C 0.187 176.162 176.094 -0.197 0.000 1.053 123 V CA 0.923 63.107 62.300 -0.193 0.000 1.068 123 V CB -0.618 31.025 31.823 -0.301 0.000 0.689 123 V HN 0.402 nan 8.190 nan 0.000 0.462 124 K N -0.129 120.138 120.400 -0.221 0.000 3.689 124 K HA -0.162 4.158 4.320 0.001 0.000 0.276 124 K C -2.341 174.112 176.600 -0.245 0.000 0.932 124 K CA 0.286 56.456 56.287 -0.196 0.000 0.758 124 K CB -1.487 30.940 32.500 -0.122 0.000 1.500 124 K HN 0.464 nan 8.250 nan 0.000 0.448 125 P HA 0.135 nan 4.420 nan 0.000 0.278 125 P C 1.134 178.241 177.300 -0.322 0.000 1.266 125 P CA 0.661 63.474 63.100 -0.478 0.000 0.807 125 P CB 1.070 32.119 31.700 -1.084 0.000 1.094 126 G N 1.391 110.043 108.800 -0.248 0.000 2.672 126 G HA2 -0.391 3.570 3.960 0.001 0.000 0.324 126 G HA3 -0.391 3.570 3.960 0.001 0.000 0.324 126 G C 0.980 175.810 174.900 -0.117 0.000 1.286 126 G CA 0.705 45.714 45.100 -0.152 0.000 1.004 126 G HN 0.530 nan 8.290 nan 0.000 0.548 127 I N 1.367 121.878 120.570 -0.098 0.000 2.399 127 I HA -0.073 4.098 4.170 0.001 0.000 0.254 127 I C 2.637 178.693 176.117 -0.100 0.000 1.146 127 I CA 1.797 63.045 61.300 -0.087 0.000 1.412 127 I CB -0.243 37.713 38.000 -0.073 0.000 1.076 127 I HN 0.453 nan 8.210 nan 0.000 0.432 128 L N -0.111 121.046 121.223 -0.110 0.000 2.201 128 L HA -0.144 4.196 4.340 0.001 0.000 0.212 128 L C 2.590 179.410 176.870 -0.083 0.000 1.105 128 L CA 1.082 55.862 54.840 -0.101 0.000 0.775 128 L CB -0.927 41.064 42.059 -0.113 0.000 0.913 128 L HN 0.315 nan 8.230 nan 0.000 0.440 129 A N 0.316 123.083 122.820 -0.088 0.000 1.969 129 A HA -0.177 4.144 4.320 0.001 0.000 0.218 129 A C 2.297 179.861 177.584 -0.034 0.000 1.169 129 A CA 1.346 53.348 52.037 -0.059 0.000 0.635 129 A CB -0.207 18.753 19.000 -0.067 0.000 0.810 129 A HN 0.343 nan 8.150 nan 0.000 0.445 130 K N -0.263 120.107 120.400 -0.051 0.000 2.103 130 K HA 0.096 4.416 4.320 0.001 0.000 0.204 130 K C 1.354 177.928 176.600 -0.043 0.000 1.052 130 K CA 1.051 57.314 56.287 -0.041 0.000 0.945 130 K CB -0.266 32.199 32.500 -0.058 0.000 0.722 130 K HN 0.440 nan 8.250 nan 0.000 0.443 131 L N 0.881 122.042 121.223 -0.103 0.000 2.610 131 L HA -0.005 4.335 4.340 0.001 0.000 0.232 131 L C 1.381 178.268 176.870 0.028 0.000 1.149 131 L CA 0.334 55.083 54.840 -0.152 0.000 0.872 131 L CB -0.274 41.609 42.059 -0.294 0.000 0.992 131 L HN 0.172 nan 8.230 nan 0.000 0.447 132 N N -0.144 118.594 118.700 0.062 0.000 2.203 132 N HA -0.025 4.715 4.740 0.001 0.000 0.207 132 N C 1.334 177.024 175.510 0.299 0.000 1.130 132 N CA 0.045 53.205 53.050 0.182 0.000 0.861 132 N CB 0.344 38.893 38.487 0.103 0.000 1.005 132 N HN 0.195 nan 8.380 nan 0.000 0.507 133 E N -0.438 119.868 120.200 0.178 0.000 2.153 133 E HA -0.154 4.196 4.350 0.001 0.000 0.194 133 E C -0.322 176.418 176.600 0.234 0.000 0.988 133 E CA 0.733 57.225 56.400 0.154 0.000 0.811 133 E CB -0.220 29.531 29.700 0.085 0.000 0.746 133 E HN 0.487 nan 8.360 nan 0.000 0.466 134 H N 0.499 119.584 119.070 0.027 0.000 2.677 134 H HA -0.110 4.446 4.556 0.001 0.000 0.321 134 H C 0.038 175.367 175.328 0.001 0.000 1.171 134 H CA 0.823 56.876 56.048 0.008 0.000 1.139 134 H CB -1.601 28.160 29.762 -0.001 0.000 1.515 134 H HN 0.364 nan 8.280 nan 0.000 0.423 135 D N -0.833 119.606 120.400 0.064 0.000 2.371 135 D HA 0.102 4.742 4.640 0.001 0.000 0.234 135 D C 1.935 178.247 176.300 0.021 0.000 1.049 135 D CA 0.766 54.790 54.000 0.040 0.000 0.907 135 D CB -0.333 40.483 40.800 0.027 0.000 0.891 135 D HN 0.712 nan 8.370 nan 0.000 0.531 136 G N 0.169 108.979 108.800 0.015 0.000 2.184 136 G HA2 -0.354 3.607 3.960 0.001 0.000 0.264 136 G HA3 -0.354 3.607 3.960 0.001 0.000 0.264 136 G C 0.665 175.553 174.900 -0.021 0.000 0.975 136 G CA 0.492 45.593 45.100 0.001 0.000 0.642 136 G HN 0.525 nan 8.290 nan 0.000 0.536 137 I N -0.449 120.100 120.570 -0.034 0.000 4.033 137 I HA 0.666 4.837 4.170 0.001 0.000 0.296 137 I C 1.427 177.495 176.117 -0.081 0.000 1.210 137 I CA 0.786 62.061 61.300 -0.043 0.000 1.341 137 I CB 0.283 38.268 38.000 -0.025 0.000 1.369 137 I HN 0.333 nan 8.210 nan 0.000 0.453 138 A N 1.352 124.107 122.820 -0.108 0.000 2.316 138 A HA 0.635 4.956 4.320 0.001 0.000 0.284 138 A C -0.779 176.615 177.584 -0.317 0.000 1.115 138 A CA -0.190 51.717 52.037 -0.217 0.000 0.812 138 A CB 0.954 19.843 19.000 -0.186 0.000 1.064 138 A HN 0.090 nan 8.150 nan 0.000 0.489 139 V N 3.552 123.197 119.914 -0.448 0.000 2.483 139 V HA 0.376 4.497 4.120 0.001 0.000 0.297 139 V C -0.450 175.345 176.094 -0.499 0.000 1.027 139 V CA -0.439 61.639 62.300 -0.369 0.000 0.855 139 V CB 1.290 32.998 31.823 -0.192 0.000 0.995 139 V HN 0.971 nan 8.190 nan 0.000 0.424 140 H N 2.326 121.323 119.070 -0.123 0.000 2.637 140 H HA 0.169 4.725 4.556 0.001 0.000 0.245 140 H C 1.412 176.704 175.328 -0.059 0.000 1.190 140 H CA -0.079 55.922 56.048 -0.078 0.000 0.934 140 H CB 0.886 30.594 29.762 -0.089 0.000 1.950 140 H HN 0.599 nan 8.280 nan 0.000 0.614 141 T N -0.054 114.511 114.554 0.019 0.000 2.720 141 T HA -0.135 4.215 4.350 0.001 0.000 0.268 141 T C 1.650 176.283 174.700 -0.112 0.000 1.037 141 T CA 1.510 63.581 62.100 -0.048 0.000 1.144 141 T CB -0.100 68.719 68.868 -0.083 0.000 0.864 141 T HN 0.216 nan 8.240 nan 0.000 0.444 142 F N -0.064 119.910 119.950 0.040 0.000 2.317 142 F HA 0.255 4.782 4.527 0.001 0.000 0.293 142 F C 1.937 177.747 175.800 0.018 0.000 1.085 142 F CA -0.050 57.971 58.000 0.034 0.000 1.390 142 F CB -0.370 38.631 39.000 0.002 0.000 1.077 142 F HN 0.021 nan 8.300 nan 0.000 0.517 143 L N 1.070 122.403 121.223 0.184 0.000 2.083 143 L HA -0.223 4.118 4.340 0.001 0.000 0.209 143 L C 2.016 178.916 176.870 0.050 0.000 1.083 143 L CA 2.092 56.987 54.840 0.091 0.000 0.752 143 L CB -0.987 41.125 42.059 0.088 0.000 0.899 143 L HN 0.224 nan 8.230 nan 0.000 0.433 144 D N -1.602 118.829 120.400 0.051 0.000 2.123 144 D HA -0.238 4.403 4.640 0.001 0.000 0.196 144 D C 1.585 177.926 176.300 0.067 0.000 0.992 144 D CA 1.783 55.798 54.000 0.026 0.000 0.833 144 D CB -0.779 40.038 40.800 0.028 0.000 0.954 144 D HN 0.420 nan 8.370 nan 0.000 0.455 145 D N 0.194 120.654 120.400 0.100 0.000 2.144 145 D HA -0.051 4.589 4.640 0.001 0.000 0.200 145 D C 2.379 178.779 176.300 0.167 0.000 0.978 145 D CA 0.567 54.688 54.000 0.201 0.000 0.833 145 D CB -0.016 40.885 40.800 0.168 0.000 0.961 145 D HN 0.320 nan 8.370 nan 0.000 0.470 146 I N 1.003 121.633 120.570 0.101 0.000 2.179 146 I HA -0.239 3.932 4.170 0.001 0.000 0.242 146 I C 2.521 178.676 176.117 0.063 0.000 1.088 146 I CA 0.722 62.062 61.300 0.065 0.000 1.357 146 I CB -0.123 37.911 38.000 0.056 0.000 1.051 146 I HN -0.127 nan 8.210 nan 0.000 0.409 147 V N 0.853 120.800 119.914 0.055 0.000 2.261 147 V HA -0.211 3.910 4.120 0.001 0.000 0.246 147 V C 2.598 178.739 176.094 0.078 0.000 1.047 147 V CA 2.202 64.528 62.300 0.043 0.000 1.015 147 V CB -1.486 30.339 31.823 0.003 0.000 0.642 147 V HN 0.568 nan 8.190 nan 0.000 0.446 148 G N -0.512 108.357 108.800 0.115 0.000 2.450 148 G HA2 -0.194 3.767 3.960 0.001 0.000 0.220 148 G HA3 -0.194 3.767 3.960 0.001 0.000 0.220 148 G C 1.703 176.762 174.900 0.265 0.000 1.130 148 G CA 1.097 46.302 45.100 0.175 0.000 0.760 148 G HN 0.619 nan 8.290 nan 0.000 0.557 149 A N 0.569 123.522 122.820 0.220 0.000 1.929 149 A HA 0.183 4.504 4.320 0.001 0.000 0.216 149 A C 2.356 179.992 177.584 0.088 0.000 1.176 149 A CA 0.921 53.009 52.037 0.086 0.000 0.628 149 A CB -0.245 18.673 19.000 -0.137 0.000 0.816 149 A HN 0.356 nan 8.150 nan 0.000 0.444 150 I N -0.178 120.441 120.570 0.082 0.000 2.286 150 I HA -0.261 3.909 4.170 0.001 0.000 0.248 150 I C 2.933 179.106 176.117 0.092 0.000 1.115 150 I CA 0.948 62.298 61.300 0.083 0.000 1.392 150 I CB -0.282 37.758 38.000 0.067 0.000 1.065 150 I HN 0.362 nan 8.210 nan 0.000 0.418 151 A N 0.804 123.683 122.820 0.098 0.000 1.877 151 A HA -0.154 4.166 4.320 0.001 0.000 0.216 151 A C 2.552 180.203 177.584 0.112 0.000 1.186 151 A CA 1.842 53.938 52.037 0.099 0.000 0.620 151 A CB -0.803 18.261 19.000 0.107 0.000 0.822 151 A HN 0.418 nan 8.150 nan 0.000 0.443 152 A N -0.200 122.710 122.820 0.151 0.000 1.902 152 A HA 0.186 4.506 4.320 0.001 0.000 0.217 152 A C 2.499 180.154 177.584 0.118 0.000 1.181 152 A CA 2.035 54.169 52.037 0.160 0.000 0.623 152 A CB -0.989 18.160 19.000 0.247 0.000 0.818 152 A HN 1.038 nan 8.150 nan 0.000 0.443 153 A N -0.101 122.798 122.820 0.132 0.000 1.902 153 A HA 0.164 4.484 4.320 0.001 0.000 0.217 153 A C 2.503 180.115 177.584 0.046 0.000 1.181 153 A CA 2.077 54.217 52.037 0.172 0.000 0.623 153 A CB -1.003 18.142 19.000 0.242 0.000 0.818 153 A HN 1.036 nan 8.150 nan 0.000 0.443 154 A N -0.119 122.713 122.820 0.020 0.000 1.902 154 A HA 0.162 4.482 4.320 0.001 0.000 0.217 154 A C 2.499 180.008 177.584 -0.124 0.000 1.181 154 A CA 2.067 54.062 52.037 -0.071 0.000 0.623 154 A CB -1.018 17.979 19.000 -0.005 0.000 0.818 154 A HN 1.081 nan 8.150 nan 0.000 0.443 155 A N -0.659 122.129 122.820 -0.053 0.000 1.972 155 A HA -0.061 4.260 4.320 0.001 0.000 0.219 155 A C 2.421 179.931 177.584 -0.123 0.000 1.169 155 A CA 2.058 54.055 52.037 -0.067 0.000 0.635 155 A CB -0.731 18.269 19.000 0.000 0.000 0.810 155 A HN 0.448 nan 8.150 nan 0.000 0.446 156 S N -1.019 114.619 115.700 -0.103 0.000 2.371 156 S HA -0.117 4.353 4.470 0.001 0.000 0.224 156 S C 2.074 176.577 174.600 -0.161 0.000 1.029 156 S CA 1.166 59.300 58.200 -0.110 0.000 0.978 156 S CB -0.297 62.920 63.200 0.029 0.000 0.833 156 S HN 0.683 nan 8.310 nan 0.000 0.466 157 R N 0.732 121.004 120.500 -0.380 0.000 2.081 157 R HA -0.093 4.247 4.340 0.001 0.000 0.235 157 R C 2.279 178.397 176.300 -0.304 0.000 1.131 157 R CA 1.236 57.003 56.100 -0.554 0.000 0.960 157 R CB -0.446 29.228 30.300 -1.043 0.000 0.856 157 R HN 0.323 nan 8.270 nan 0.000 0.436 158 L N 0.810 121.840 121.223 -0.321 0.000 2.046 158 L HA -0.074 4.267 4.340 0.001 0.000 0.208 158 L C 2.260 178.885 176.870 -0.408 0.000 1.077 158 L CA 2.149 56.746 54.840 -0.405 0.000 0.747 158 L CB -0.784 41.033 42.059 -0.403 0.000 0.896 158 L HN 0.263 nan 8.230 nan 0.000 0.432 159 A N -1.425 121.227 122.820 -0.281 0.000 1.908 159 A HA -0.250 4.071 4.320 0.001 0.000 0.218 159 A C 2.217 179.705 177.584 -0.160 0.000 1.181 159 A CA 1.787 53.702 52.037 -0.205 0.000 0.627 159 A CB -0.949 17.901 19.000 -0.250 0.000 0.818 159 A HN 0.676 nan 8.150 nan 0.000 0.445 160 H N -0.115 118.899 119.070 -0.092 0.000 2.389 160 H HA -0.042 4.514 4.556 0.001 0.000 0.299 160 H C 2.561 177.887 175.328 -0.004 0.000 1.081 160 H CA 1.533 57.558 56.048 -0.039 0.000 1.345 160 H CB -0.249 29.478 29.762 -0.059 0.000 1.393 160 H HN 0.499 nan 8.280 nan 0.000 0.520 161 S N 0.242 115.952 115.700 0.016 0.000 2.348 161 S HA -0.152 4.319 4.470 0.001 0.000 0.221 161 S C 2.100 176.755 174.600 0.091 0.000 1.033 161 S CA 0.955 59.142 58.200 -0.022 0.000 1.010 161 S CB -0.650 62.440 63.200 -0.183 0.000 0.891 161 S HN 0.500 nan 8.310 nan 0.000 0.442 162 Y N 0.486 120.763 120.300 -0.037 0.000 2.165 162 Y HA -0.271 4.280 4.550 0.001 0.000 0.286 162 Y C 2.759 178.674 175.900 0.026 0.000 1.155 162 Y CA 1.450 59.526 58.100 -0.041 0.000 1.164 162 Y CB -0.307 38.072 38.460 -0.135 0.000 0.978 162 Y HN 0.393 nan 8.280 nan 0.000 0.513 163 H N 0.509 119.670 119.070 0.152 0.000 2.253 163 H HA -0.129 4.428 4.556 0.001 0.000 0.296 163 H C 0.361 175.735 175.328 0.076 0.000 1.074 163 H CA 1.858 57.963 56.048 0.096 0.000 1.263 163 H CB -0.265 29.539 29.762 0.070 0.000 1.363 163 H HN 0.433 nan 8.280 nan 0.000 0.489 164 D N 0.000 120.510 120.400 0.183 0.000 6.856 164 D HA 0.000 4.641 4.640 0.001 0.000 0.175 164 D CA 0.000 54.057 54.000 0.094 0.000 0.868 164 D CB 0.000 40.913 40.800 0.188 0.000 0.688 164 D HN 0.000 nan 8.370 nan 0.000 0.683