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 2no5_1_B DATA FIRST_RESID 1 DATA SEQUENCE LVDSLRACVF XAYGTLLDVH SAVMRNADEV GASAEALSML WRQRQLEYSW DATA SEQUENCE TRTLMHQYAD FWQLTDEALT FALRTYHLED RKGLKDRLMS AYKELSAYPD DATA SEQUENCE AAETLEKLKS AGYIVAILSN GNDEMLQAAL KASKLDRVLD SCLSADDLKI DATA SEQUENCE YKPDPRIYQF ACDRLGVNPN EVCFVSSNAW DLGGAGKFGF NTVRINRQGN DATA SEQUENCE PPEYEFAPLK HQVNSLSELW PLLAKN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.921 176.870 0.085 0.000 1.165 1 L CA 0.000 54.888 54.840 0.079 0.000 0.813 1 L CB 0.000 42.067 42.059 0.013 0.000 0.961 2 V N 1.240 121.181 119.914 0.046 0.000 3.139 2 V HA 0.229 4.349 4.120 0.000 0.000 0.307 2 V C -0.690 175.429 176.094 0.041 0.000 1.095 2 V CA 0.612 62.932 62.300 0.035 0.000 1.160 2 V CB 0.865 32.700 31.823 0.020 0.000 1.003 2 V HN 0.699 nan 8.190 nan 0.000 0.489 3 D N 2.647 123.068 120.400 0.034 0.000 2.502 3 D HA 0.247 4.887 4.640 0.000 0.000 0.301 3 D C -0.344 175.984 176.300 0.046 0.000 1.202 3 D CA -0.080 53.948 54.000 0.047 0.000 0.878 3 D CB 0.439 41.261 40.800 0.036 0.000 1.062 3 D HN 0.587 nan 8.370 nan 0.000 0.499 4 S N 1.845 117.573 115.700 0.048 0.000 2.080 4 S HA 0.490 4.960 4.470 0.000 0.000 0.162 4 S C -0.245 174.395 174.600 0.066 0.000 1.618 4 S CA -0.739 57.487 58.200 0.044 0.000 1.200 4 S CB -0.146 63.068 63.200 0.023 0.000 1.135 4 S HN 0.202 nan 8.310 nan 0.000 0.455 5 L N 1.998 123.293 121.223 0.120 0.000 2.325 5 L HA 0.602 4.942 4.340 0.000 0.000 0.278 5 L C 1.345 178.338 176.870 0.204 0.000 1.023 5 L CA -0.762 54.168 54.840 0.150 0.000 0.811 5 L CB 1.560 43.719 42.059 0.167 0.000 1.249 5 L HN 0.400 nan 8.230 nan 0.000 0.431 6 R N 1.601 122.188 120.500 0.145 0.000 2.290 6 R HA 0.427 4.767 4.340 0.000 0.000 0.197 6 R C -0.100 176.330 176.300 0.216 0.000 0.913 6 R CA 0.076 56.265 56.100 0.148 0.000 1.040 6 R CB 0.620 30.963 30.300 0.072 0.000 0.992 6 R HN 0.660 nan 8.270 nan 0.000 0.500 7 A N 0.213 123.125 122.820 0.154 0.000 2.455 7 A HA 0.502 4.822 4.320 0.000 0.000 0.300 7 A C -1.173 176.346 177.584 -0.109 0.000 1.040 7 A CA -0.629 51.436 52.037 0.047 0.000 0.697 7 A CB 1.408 20.399 19.000 -0.014 0.000 1.265 7 A HN 0.188 nan 8.150 nan 0.000 0.407 8 C N 2.440 121.668 119.300 -0.120 0.000 2.293 8 C HA 0.600 5.060 4.460 0.000 0.000 0.323 8 C C 0.022 174.912 174.990 -0.167 0.000 1.240 8 C CA -0.540 58.327 59.018 -0.252 0.000 1.497 8 C CB 0.128 27.731 27.740 -0.228 0.000 2.171 8 C HN 0.609 nan 8.230 nan 0.000 0.465 9 V N 5.034 124.770 119.914 -0.296 0.000 2.370 9 V HA 0.491 4.611 4.120 0.000 0.000 0.283 9 V C -0.225 175.620 176.094 -0.414 0.000 1.023 9 V CA -0.055 62.163 62.300 -0.136 0.000 0.857 9 V CB 0.769 32.613 31.823 0.034 0.000 0.985 9 V HN 0.673 nan 8.190 nan 0.000 0.443 13 Y N 2.032 122.392 120.300 0.099 0.000 2.730 13 Y HA 0.376 4.926 4.550 0.000 0.000 0.357 13 Y C 1.619 177.593 175.900 0.123 0.000 1.167 13 Y CA 1.628 59.796 58.100 0.114 0.000 1.579 13 Y CB 0.036 38.609 38.460 0.188 0.000 1.262 13 Y HN 1.160 nan 8.280 nan 0.000 0.510 14 G N 1.327 110.287 108.800 0.266 0.000 2.231 14 G HA2 -0.270 3.690 3.960 0.000 0.000 0.206 14 G HA3 -0.270 3.690 3.960 0.000 0.000 0.206 14 G C 0.904 175.927 174.900 0.205 0.000 0.996 14 G CA 0.370 45.637 45.100 0.279 0.000 0.645 14 G HN 0.539 nan 8.290 nan 0.000 0.498 15 T N 0.338 114.969 114.554 0.129 0.000 3.111 15 T HA 0.323 4.673 4.350 0.000 0.000 0.236 15 T C 2.248 176.981 174.700 0.054 0.000 0.984 15 T CA 1.226 63.337 62.100 0.018 0.000 1.195 15 T CB -0.012 68.859 68.868 0.004 0.000 0.929 15 T HN 0.190 nan 8.240 nan 0.000 0.431 16 L N 0.035 121.309 121.223 0.086 0.000 2.470 16 L HA 0.438 4.778 4.340 0.000 0.000 0.219 16 L C 0.092 177.050 176.870 0.146 0.000 1.071 16 L CA 0.261 55.143 54.840 0.069 0.000 0.850 16 L CB -0.001 41.994 42.059 -0.108 0.000 1.040 16 L HN 0.062 nan 8.230 nan 0.000 0.475 17 L N 0.390 121.660 121.223 0.079 0.000 2.317 17 L HA 0.348 4.688 4.340 0.000 0.000 0.281 17 L C -0.726 176.142 176.870 -0.003 0.000 1.024 17 L CA -0.610 54.210 54.840 -0.033 0.000 0.810 17 L CB 1.590 43.554 42.059 -0.159 0.000 1.240 17 L HN -0.125 nan 8.230 nan 0.000 0.427 18 D N 1.961 122.193 120.400 -0.280 0.000 2.411 18 D HA 0.103 4.743 4.640 0.000 0.000 0.225 18 D C 0.879 177.109 176.300 -0.117 0.000 1.156 18 D CA -0.370 53.412 54.000 -0.364 0.000 0.874 18 D CB 1.615 41.884 40.800 -0.885 0.000 1.034 18 D HN 0.347 nan 8.370 nan 0.000 0.502 19 V N 3.667 123.571 119.914 -0.018 0.000 2.490 19 V HA -0.225 3.895 4.120 0.000 0.000 0.250 19 V C 1.410 177.415 176.094 -0.148 0.000 1.061 19 V CA 1.582 63.773 62.300 -0.183 0.000 1.064 19 V CB -0.939 30.766 31.823 -0.196 0.000 0.670 19 V HN 0.550 nan 8.190 nan 0.000 0.461 20 H N 2.110 121.151 119.070 -0.049 0.000 2.426 20 H HA -0.104 4.452 4.556 0.000 0.000 0.298 20 H C 2.635 177.949 175.328 -0.023 0.000 1.107 20 H CA 2.090 58.131 56.048 -0.012 0.000 1.298 20 H CB -0.507 29.263 29.762 0.013 0.000 1.377 20 H HN 0.748 nan 8.280 nan 0.000 0.519 21 S N 0.056 115.789 115.700 0.056 0.000 2.474 21 S HA -0.054 4.416 4.470 0.000 0.000 0.235 21 S C 2.320 176.937 174.600 0.028 0.000 0.997 21 S CA 0.482 58.688 58.200 0.010 0.000 0.949 21 S CB -0.289 62.876 63.200 -0.059 0.000 0.766 21 S HN 0.493 nan 8.310 nan 0.000 0.517 22 A N 1.588 124.421 122.820 0.022 0.000 1.845 22 A HA 0.047 4.367 4.320 0.000 0.000 0.215 22 A C 2.397 180.098 177.584 0.196 0.000 1.195 22 A CA 1.866 53.971 52.037 0.113 0.000 0.616 22 A CB -1.120 17.955 19.000 0.125 0.000 0.832 22 A HN 0.495 nan 8.150 nan 0.000 0.443 23 V N -0.272 119.766 119.914 0.207 0.000 2.649 23 V HA -0.169 3.952 4.120 0.000 0.000 0.248 23 V C 2.495 178.653 176.094 0.107 0.000 1.054 23 V CA 1.610 64.021 62.300 0.185 0.000 1.073 23 V CB -0.454 31.495 31.823 0.209 0.000 0.699 23 V HN 0.613 nan 8.190 nan 0.000 0.463 24 M N 0.130 119.785 119.600 0.092 0.000 2.059 24 M HA -0.184 4.296 4.480 0.000 0.000 0.259 24 M C 2.383 178.712 176.300 0.048 0.000 1.072 24 M CA 1.888 57.227 55.300 0.064 0.000 1.117 24 M CB -0.577 32.058 32.600 0.059 0.000 1.320 24 M HN 0.168 nan 8.290 nan 0.000 0.408 25 R N 0.194 120.722 120.500 0.046 0.000 2.276 25 R HA -0.134 4.206 4.340 0.000 0.000 0.243 25 R C 0.387 176.712 176.300 0.043 0.000 1.161 25 R CA 1.126 57.248 56.100 0.038 0.000 1.007 25 R CB -0.397 29.925 30.300 0.037 0.000 0.867 25 R HN 0.608 nan 8.270 nan 0.000 0.472 26 N N -1.336 117.396 118.700 0.052 0.000 2.377 26 N HA 0.116 4.856 4.740 0.000 0.000 0.259 26 N C 0.298 175.828 175.510 0.032 0.000 1.332 26 N CA 0.080 53.156 53.050 0.044 0.000 0.877 26 N CB 1.340 39.861 38.487 0.057 0.000 1.299 26 N HN 0.079 nan 8.380 nan 0.000 0.501 27 A N 1.027 123.865 122.820 0.030 0.000 1.902 27 A HA -0.156 4.164 4.320 0.000 0.000 0.217 27 A C 1.710 179.298 177.584 0.007 0.000 1.181 27 A CA 1.419 53.467 52.037 0.019 0.000 0.623 27 A CB -0.104 18.908 19.000 0.020 0.000 0.818 27 A HN 0.062 nan 8.150 nan 0.000 0.443 28 D N -0.128 120.277 120.400 0.008 0.000 2.123 28 D HA -0.128 4.512 4.640 0.000 0.000 0.196 28 D C 1.857 178.158 176.300 0.001 0.000 0.992 28 D CA 1.623 55.626 54.000 0.004 0.000 0.833 28 D CB -0.380 40.424 40.800 0.006 0.000 0.954 28 D HN 0.552 nan 8.370 nan 0.000 0.455 29 E N 0.041 120.243 120.200 0.003 0.000 2.110 29 E HA -0.088 4.262 4.350 0.000 0.000 0.193 29 E C 2.278 178.873 176.600 -0.009 0.000 0.988 29 E CA 0.368 56.768 56.400 -0.001 0.000 0.804 29 E CB -0.112 29.589 29.700 0.003 0.000 0.745 29 E HN 0.096 nan 8.360 nan 0.000 0.458 30 V N -0.456 119.451 119.914 -0.012 0.000 2.379 30 V HA 0.029 4.149 4.120 0.000 0.000 0.245 30 V C 1.295 177.372 176.094 -0.029 0.000 1.044 30 V CA 1.192 63.475 62.300 -0.028 0.000 1.036 30 V CB -1.125 30.676 31.823 -0.037 0.000 0.664 30 V HN 0.491 nan 8.190 nan 0.000 0.453 31 G N -0.822 107.965 108.800 -0.022 0.000 2.660 31 G HA2 0.077 4.037 3.960 0.000 0.000 0.247 31 G HA3 0.077 4.037 3.960 0.000 0.000 0.247 31 G C 0.537 175.418 174.900 -0.031 0.000 1.328 31 G CA -0.272 44.816 45.100 -0.020 0.000 0.884 31 G HN 0.859 nan 8.290 nan 0.000 0.531 32 A N -0.711 122.094 122.820 -0.025 0.000 2.125 32 A HA 0.276 4.596 4.320 0.000 0.000 0.219 32 A C 2.509 180.059 177.584 -0.056 0.000 1.156 32 A CA 2.634 54.654 52.037 -0.027 0.000 0.671 32 A CB -0.466 18.527 19.000 -0.012 0.000 0.794 32 A HN 1.603 nan 8.150 nan 0.000 0.459 33 S N -0.646 114.999 115.700 -0.093 0.000 2.603 33 S HA 0.181 4.651 4.470 0.000 0.000 0.229 33 S C 1.929 176.369 174.600 -0.267 0.000 0.972 33 S CA 0.595 58.667 58.200 -0.213 0.000 0.935 33 S CB -0.383 62.651 63.200 -0.276 0.000 0.769 33 S HN 0.746 nan 8.310 nan 0.000 0.536 34 A N 1.373 124.110 122.820 -0.138 0.000 1.877 34 A HA -0.138 4.182 4.320 0.000 0.000 0.216 34 A C 2.046 179.587 177.584 -0.072 0.000 1.186 34 A CA 1.785 53.767 52.037 -0.092 0.000 0.620 34 A CB -0.599 18.383 19.000 -0.030 0.000 0.822 34 A HN 0.463 nan 8.150 nan 0.000 0.443 35 E N 0.382 120.552 120.200 -0.051 0.000 2.038 35 E HA -0.105 4.245 4.350 0.000 0.000 0.195 35 E C 2.113 178.691 176.600 -0.037 0.000 1.000 35 E CA 1.836 58.231 56.400 -0.009 0.000 0.803 35 E CB -0.671 29.037 29.700 0.014 0.000 0.750 35 E HN 0.442 nan 8.360 nan 0.000 0.448 36 A N 0.442 123.193 122.820 -0.116 0.000 1.908 36 A HA -0.166 4.154 4.320 0.000 0.000 0.218 36 A C 2.351 179.833 177.584 -0.170 0.000 1.181 36 A CA 1.652 53.616 52.037 -0.121 0.000 0.627 36 A CB -0.874 18.024 19.000 -0.170 0.000 0.818 36 A HN 0.375 nan 8.150 nan 0.000 0.445 37 L N -0.569 120.436 121.223 -0.363 0.000 2.017 37 L HA -0.127 4.213 4.340 0.000 0.000 0.208 37 L C 2.699 179.610 176.870 0.068 0.000 1.073 37 L CA 2.309 57.022 54.840 -0.211 0.000 0.745 37 L CB -0.546 41.365 42.059 -0.246 0.000 0.894 37 L HN 0.364 nan 8.230 nan 0.000 0.432 38 S N -0.862 114.889 115.700 0.086 0.000 2.359 38 S HA -0.332 4.138 4.470 0.000 0.000 0.223 38 S C 2.137 176.823 174.600 0.144 0.000 1.039 38 S CA 2.231 60.539 58.200 0.180 0.000 1.042 38 S CB -0.389 62.879 63.200 0.113 0.000 0.915 38 S HN 0.511 nan 8.310 nan 0.000 0.439 39 M N 0.185 119.843 119.600 0.097 0.000 2.086 39 M HA -0.058 4.422 4.480 0.000 0.000 0.261 39 M C 1.975 178.347 176.300 0.120 0.000 1.067 39 M CA 1.440 56.795 55.300 0.092 0.000 1.116 39 M CB -0.233 32.421 32.600 0.091 0.000 1.348 39 M HN 0.451 nan 8.290 nan 0.000 0.407 40 L N -0.479 120.844 121.223 0.167 0.000 2.141 40 L HA -0.170 4.170 4.340 0.000 0.000 0.209 40 L C 1.935 178.935 176.870 0.217 0.000 1.094 40 L CA 1.673 56.633 54.840 0.200 0.000 0.763 40 L CB -0.873 41.354 42.059 0.280 0.000 0.908 40 L HN 0.576 nan 8.230 nan 0.000 0.437 41 W N 0.954 122.250 121.300 -0.007 0.000 2.332 41 W HA -0.253 4.407 4.660 0.000 0.000 0.321 41 W C 2.877 179.312 176.519 -0.140 0.000 1.219 41 W CA 2.120 59.419 57.345 -0.076 0.000 1.277 41 W CB -0.851 28.568 29.460 -0.069 0.000 1.161 41 W HN 0.195 nan 8.180 nan 0.000 0.476 42 R N 0.553 121.031 120.500 -0.036 0.000 2.115 42 R HA -0.268 4.072 4.340 0.000 0.000 0.239 42 R C 2.426 178.644 176.300 -0.136 0.000 1.133 42 R CA 2.870 58.873 56.100 -0.162 0.000 0.935 42 R CB -1.228 29.011 30.300 -0.102 0.000 0.853 42 R HN 0.382 nan 8.270 nan 0.000 0.433 43 Q N -0.910 118.856 119.800 -0.057 0.000 2.135 43 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 43 Q C 2.172 178.021 176.000 -0.251 0.000 0.981 43 Q CA 1.443 57.194 55.803 -0.086 0.000 0.856 43 Q CB -0.062 28.680 28.738 0.006 0.000 0.902 43 Q HN 0.172 nan 8.270 nan 0.000 0.425 44 R N 0.466 120.789 120.500 -0.295 0.000 2.073 44 R HA -0.091 4.249 4.340 0.000 0.000 0.229 44 R C 2.071 177.811 176.300 -0.932 0.000 1.120 44 R CA 1.097 56.799 56.100 -0.664 0.000 0.967 44 R CB -0.677 29.216 30.300 -0.677 0.000 0.862 44 R HN 0.420 nan 8.270 nan 0.000 0.436 45 Q N 0.686 120.123 119.800 -0.604 0.000 2.133 45 Q HA -0.173 4.167 4.340 0.000 0.000 0.208 45 Q C 2.030 177.645 176.000 -0.640 0.000 0.991 45 Q CA 1.640 57.087 55.803 -0.593 0.000 0.867 45 Q CB -0.100 28.306 28.738 -0.554 0.000 0.911 45 Q HN 0.309 nan 8.270 nan 0.000 0.417 46 L N 0.161 120.975 121.223 -0.681 0.000 2.072 46 L HA -0.148 4.193 4.340 0.000 0.000 0.205 46 L C 2.593 178.632 176.870 -1.386 0.000 1.079 46 L CA 1.319 55.462 54.840 -1.162 0.000 0.752 46 L CB -0.579 40.693 42.059 -1.313 0.000 0.906 46 L HN 0.376 nan 8.230 nan 0.000 0.436 47 E N 0.089 119.807 120.200 -0.803 0.000 2.033 47 E HA -0.272 4.079 4.350 0.000 0.000 0.199 47 E C 2.315 178.767 176.600 -0.246 0.000 1.011 47 E CA 1.854 58.030 56.400 -0.373 0.000 0.815 47 E CB -0.148 29.374 29.700 -0.296 0.000 0.755 47 E HN 0.354 nan 8.360 nan 0.000 0.451 48 Y N 1.166 121.250 120.300 -0.361 0.000 2.151 48 Y HA -0.259 4.291 4.550 0.000 0.000 0.284 48 Y C 2.971 178.649 175.900 -0.371 0.000 1.166 48 Y CA 1.326 59.233 58.100 -0.322 0.000 1.163 48 Y CB -1.485 36.774 38.460 -0.336 0.000 0.974 48 Y HN 0.239 nan 8.280 nan 0.000 0.511 49 S N -0.689 114.742 115.700 -0.449 0.000 2.359 49 S HA -0.209 4.261 4.470 0.000 0.000 0.224 49 S C 1.902 176.344 174.600 -0.262 0.000 1.035 49 S CA 1.470 59.247 58.200 -0.706 0.000 1.018 49 S CB -0.905 61.663 63.200 -1.052 0.000 0.876 49 S HN 0.488 nan 8.310 nan 0.000 0.448 50 W N 2.636 123.842 121.300 -0.156 0.000 2.409 50 W HA 0.075 4.735 4.660 0.001 0.000 0.299 50 W C 3.055 179.550 176.519 -0.039 0.000 1.203 50 W CA 1.498 58.789 57.345 -0.090 0.000 1.298 50 W CB -1.751 27.619 29.460 -0.150 0.000 1.127 50 W HN 0.619 nan 8.180 nan 0.000 0.528 51 T N -1.035 113.627 114.554 0.180 0.000 2.812 51 T HA -0.101 4.249 4.350 0.000 0.000 0.264 51 T C 1.863 176.599 174.700 0.060 0.000 1.042 51 T CA 1.061 63.221 62.100 0.101 0.000 1.140 51 T CB -0.573 68.340 68.868 0.075 0.000 0.870 51 T HN 0.003 nan 8.240 nan 0.000 0.445 52 R N 0.967 121.502 120.500 0.058 0.000 2.139 52 R HA -0.093 4.247 4.340 0.000 0.000 0.243 52 R C 3.008 179.380 176.300 0.120 0.000 1.145 52 R CA 1.897 58.035 56.100 0.064 0.000 0.976 52 R CB -0.674 29.654 30.300 0.047 0.000 0.866 52 R HN 0.683 nan 8.270 nan 0.000 0.449 53 T N -0.758 113.906 114.554 0.183 0.000 2.896 53 T HA -0.001 4.349 4.350 0.000 0.000 0.263 53 T C 1.884 176.567 174.700 -0.028 0.000 1.050 53 T CA 0.618 62.818 62.100 0.166 0.000 1.140 53 T CB -0.052 68.979 68.868 0.271 0.000 0.877 53 T HN 0.129 nan 8.240 nan 0.000 0.457 54 L N 1.096 122.298 121.223 -0.034 0.000 2.083 54 L HA 0.044 4.384 4.340 0.000 0.000 0.209 54 L C 2.827 179.502 176.870 -0.326 0.000 1.083 54 L CA 1.916 56.660 54.840 -0.159 0.000 0.752 54 L CB -0.576 41.453 42.059 -0.050 0.000 0.899 54 L HN 0.502 nan 8.230 nan 0.000 0.433 55 M N -1.704 117.789 119.600 -0.179 0.000 2.563 55 M HA 0.099 4.580 4.480 0.000 0.000 0.231 55 M C -0.342 175.913 176.300 -0.076 0.000 1.136 55 M CA 0.384 55.600 55.300 -0.141 0.000 1.026 55 M CB -0.095 32.485 32.600 -0.033 0.000 1.597 55 M HN 0.180 nan 8.290 nan 0.000 0.495 56 H N 0.824 119.937 119.070 0.070 0.000 2.819 56 H HA -0.159 4.397 4.556 0.000 0.000 0.323 56 H C -0.675 174.696 175.328 0.073 0.000 1.243 56 H CA 1.190 57.280 56.048 0.070 0.000 1.163 56 H CB -1.949 27.840 29.762 0.045 0.000 1.493 56 H HN 0.802 nan 8.280 nan 0.000 0.434 57 Q N 0.352 120.244 119.800 0.154 0.000 3.394 57 Q HA 0.229 4.569 4.340 0.000 0.000 0.285 57 Q C -1.020 175.065 176.000 0.141 0.000 0.866 57 Q CA -0.619 55.258 55.803 0.124 0.000 0.844 57 Q CB 0.414 29.187 28.738 0.057 0.000 1.472 57 Q HN 0.366 nan 8.270 nan 0.000 0.401 58 Y N 1.155 121.503 120.300 0.080 0.000 2.610 58 Y HA 0.414 4.964 4.550 0.000 0.000 0.332 58 Y C -0.500 175.454 175.900 0.090 0.000 1.201 58 Y CA 0.819 58.978 58.100 0.097 0.000 1.465 58 Y CB 0.560 39.032 38.460 0.020 0.000 1.283 58 Y HN 0.541 nan 8.280 nan 0.000 0.563 59 A N 5.196 127.662 122.820 -0.591 0.000 2.515 59 A HA 0.403 4.723 4.320 0.000 0.000 0.296 59 A C -1.145 175.995 177.584 -0.739 0.000 1.094 59 A CA -0.602 51.163 52.037 -0.452 0.000 0.718 59 A CB 0.792 19.687 19.000 -0.175 0.000 1.307 59 A HN 0.790 nan 8.150 nan 0.000 0.408 60 D N -0.271 120.013 120.400 -0.192 0.000 2.360 60 D HA 0.062 4.702 4.640 0.000 0.000 0.242 60 D C 0.508 176.937 176.300 0.216 0.000 1.184 60 D CA -0.292 53.769 54.000 0.102 0.000 0.930 60 D CB 0.346 41.316 40.800 0.285 0.000 1.161 60 D HN 0.301 nan 8.370 nan 0.000 0.447 61 F N 0.058 120.145 119.950 0.228 0.000 2.325 61 F HA 0.005 4.532 4.527 0.000 0.000 0.299 61 F C 1.827 177.690 175.800 0.105 0.000 1.090 61 F CA 0.484 58.582 58.000 0.164 0.000 1.392 61 F CB -0.155 38.989 39.000 0.240 0.000 1.053 61 F HN 0.566 nan 8.300 nan 0.000 0.521 62 W N 1.089 122.419 121.300 0.049 0.000 2.388 62 W HA -0.223 4.438 4.660 0.000 0.000 0.294 62 W C 2.177 178.628 176.519 -0.113 0.000 1.212 62 W CA 1.721 59.036 57.345 -0.049 0.000 1.271 62 W CB -0.460 29.031 29.460 0.053 0.000 1.126 62 W HN 0.195 nan 8.180 nan 0.000 0.535 63 Q N 0.607 120.368 119.800 -0.065 0.000 2.123 63 Q HA -0.181 4.159 4.340 0.000 0.000 0.199 63 Q C 2.439 178.280 176.000 -0.265 0.000 0.966 63 Q CA 1.471 57.169 55.803 -0.173 0.000 0.845 63 Q CB -0.498 28.213 28.738 -0.046 0.000 0.907 63 Q HN 0.298 nan 8.270 nan 0.000 0.439 64 L N 0.382 121.443 121.223 -0.270 0.000 1.989 64 L HA -0.217 4.123 4.340 0.000 0.000 0.211 64 L C 2.534 179.200 176.870 -0.341 0.000 1.071 64 L CA 1.911 56.580 54.840 -0.285 0.000 0.749 64 L CB -1.231 40.589 42.059 -0.399 0.000 0.890 64 L HN 0.321 nan 8.230 nan 0.000 0.431 65 T N -0.799 113.392 114.554 -0.604 0.000 2.624 65 T HA -0.291 4.059 4.350 0.000 0.000 0.268 65 T C 1.496 175.993 174.700 -0.339 0.000 1.041 65 T CA 2.046 63.809 62.100 -0.561 0.000 1.159 65 T CB -0.446 67.897 68.868 -0.875 0.000 0.863 65 T HN 0.420 nan 8.240 nan 0.000 0.434 66 D N 0.805 120.868 120.400 -0.560 0.000 2.087 66 D HA -0.145 4.495 4.640 0.000 0.000 0.192 66 D C 2.170 178.310 176.300 -0.266 0.000 0.993 66 D CA 1.547 55.266 54.000 -0.469 0.000 0.828 66 D CB -0.165 40.317 40.800 -0.531 0.000 0.968 66 D HN 0.513 nan 8.370 nan 0.000 0.448 67 E N -0.188 119.896 120.200 -0.193 0.000 2.097 67 E HA -0.232 4.118 4.350 0.000 0.000 0.196 67 E C 2.164 178.823 176.600 0.098 0.000 1.000 67 E CA 1.162 57.510 56.400 -0.087 0.000 0.804 67 E CB -0.267 29.328 29.700 -0.174 0.000 0.740 67 E HN 0.428 nan 8.360 nan 0.000 0.454 68 A N 0.930 123.852 122.820 0.170 0.000 1.969 68 A HA -0.129 4.191 4.320 0.000 0.000 0.218 68 A C 2.140 179.716 177.584 -0.013 0.000 1.169 68 A CA 0.915 53.053 52.037 0.169 0.000 0.635 68 A CB -0.371 18.622 19.000 -0.012 0.000 0.810 68 A HN 0.228 nan 8.150 nan 0.000 0.445 69 L N -0.633 120.391 121.223 -0.332 0.000 2.072 69 L HA -0.046 4.294 4.340 0.000 0.000 0.205 69 L C 2.362 178.982 176.870 -0.416 0.000 1.079 69 L CA 2.693 57.024 54.840 -0.848 0.000 0.752 69 L CB -0.984 40.357 42.059 -1.196 0.000 0.906 69 L HN 0.296 nan 8.230 nan 0.000 0.436 70 T N -0.328 114.085 114.554 -0.236 0.000 2.720 70 T HA -0.230 4.120 4.350 0.000 0.000 0.268 70 T C 1.614 176.288 174.700 -0.044 0.000 1.037 70 T CA 1.961 63.979 62.100 -0.136 0.000 1.144 70 T CB -0.558 68.253 68.868 -0.094 0.000 0.864 70 T HN 0.440 nan 8.240 nan 0.000 0.444 71 F N 2.052 121.945 119.950 -0.096 0.000 2.126 71 F HA -0.061 4.466 4.527 0.000 0.000 0.299 71 F C 2.352 178.130 175.800 -0.037 0.000 1.096 71 F CA 1.158 59.136 58.000 -0.036 0.000 1.255 71 F CB -0.509 38.518 39.000 0.045 0.000 0.997 71 F HN 0.140 nan 8.300 nan 0.000 0.479 72 A N 0.347 123.142 122.820 -0.041 0.000 1.929 72 A HA -0.030 4.290 4.320 0.000 0.000 0.216 72 A C 2.218 179.768 177.584 -0.057 0.000 1.176 72 A CA 1.356 53.353 52.037 -0.066 0.000 0.628 72 A CB -1.064 17.965 19.000 0.048 0.000 0.816 72 A HN 0.472 nan 8.150 nan 0.000 0.444 73 L N -0.867 120.281 121.223 -0.125 0.000 2.083 73 L HA -0.200 4.140 4.340 0.000 0.000 0.209 73 L C 2.821 179.649 176.870 -0.069 0.000 1.083 73 L CA 1.512 56.298 54.840 -0.089 0.000 0.752 73 L CB -0.413 41.558 42.059 -0.147 0.000 0.899 73 L HN 0.337 nan 8.230 nan 0.000 0.433 74 R N -0.948 119.464 120.500 -0.147 0.000 2.075 74 R HA -0.068 4.272 4.340 0.000 0.000 0.226 74 R C 2.293 178.509 176.300 -0.140 0.000 1.114 74 R CA 1.557 57.562 56.100 -0.158 0.000 0.972 74 R CB -0.662 29.528 30.300 -0.183 0.000 0.869 74 R HN 0.236 nan 8.270 nan 0.000 0.437 75 T N 0.311 114.649 114.554 -0.361 0.000 2.721 75 T HA -0.203 4.147 4.350 0.000 0.000 0.268 75 T C 1.012 175.457 174.700 -0.425 0.000 1.038 75 T CA 1.529 63.342 62.100 -0.477 0.000 1.145 75 T CB -0.252 68.171 68.868 -0.741 0.000 0.858 75 T HN 0.304 nan 8.240 nan 0.000 0.459 76 Y N -0.212 120.041 120.300 -0.079 0.000 2.468 76 Y HA 0.188 4.738 4.550 0.000 0.000 0.268 76 Y C 0.473 176.400 175.900 0.044 0.000 1.177 76 Y CA -0.540 57.526 58.100 -0.057 0.000 1.265 76 Y CB -0.216 38.203 38.460 -0.069 0.000 1.103 76 Y HN 0.231 nan 8.280 nan 0.000 0.522 77 H N -0.424 118.610 119.070 -0.061 0.000 2.527 77 H HA -0.191 4.365 4.556 0.000 0.000 0.321 77 H C -0.445 174.873 175.328 -0.017 0.000 1.092 77 H CA -0.077 55.940 56.048 -0.052 0.000 1.118 77 H CB -2.016 27.713 29.762 -0.055 0.000 1.536 77 H HN 0.308 nan 8.280 nan 0.000 0.407 78 L N 0.760 122.031 121.223 0.080 0.000 2.371 78 L HA 0.137 4.477 4.340 0.000 0.000 0.272 78 L C 1.323 178.193 176.870 -0.001 0.000 1.124 78 L CA -0.210 54.651 54.840 0.036 0.000 0.816 78 L CB 0.700 42.766 42.059 0.011 0.000 1.129 78 L HN 0.464 nan 8.230 nan 0.000 0.448 79 E N 2.976 123.176 120.200 -0.000 0.000 2.398 79 E HA -0.068 4.282 4.350 0.000 0.000 0.263 79 E C -0.186 176.401 176.600 -0.022 0.000 1.046 79 E CA -0.382 56.010 56.400 -0.013 0.000 0.908 79 E CB 0.745 30.442 29.700 -0.006 0.000 0.963 79 E HN 0.647 nan 8.360 nan 0.000 0.431 80 D N 1.943 122.326 120.400 -0.027 0.000 2.835 80 D HA -0.203 4.437 4.640 0.000 0.000 0.230 80 D C 0.620 176.896 176.300 -0.040 0.000 1.130 80 D CA 1.033 55.016 54.000 -0.029 0.000 0.738 80 D CB -0.857 39.930 40.800 -0.022 0.000 1.090 80 D HN 0.707 nan 8.370 nan 0.000 0.433 81 R N -0.132 120.338 120.500 -0.050 0.000 2.117 81 R HA -0.215 4.125 4.340 0.000 0.000 0.243 81 R C 1.990 178.248 176.300 -0.070 0.000 1.143 81 R CA 1.680 57.738 56.100 -0.069 0.000 0.968 81 R CB -0.109 30.144 30.300 -0.079 0.000 0.863 81 R HN 0.146 nan 8.270 nan 0.000 0.444 82 K N -0.005 120.363 120.400 -0.054 0.000 2.009 82 K HA -0.116 4.204 4.320 0.000 0.000 0.210 82 K C 1.992 178.570 176.600 -0.037 0.000 1.049 82 K CA 1.808 58.068 56.287 -0.045 0.000 0.929 82 K CB -0.774 31.707 32.500 -0.032 0.000 0.714 82 K HN 0.276 nan 8.250 nan 0.000 0.440 83 G N 0.285 109.067 108.800 -0.030 0.000 2.433 83 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 83 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 83 G C 1.269 176.153 174.900 -0.026 0.000 1.186 83 G CA 0.713 45.800 45.100 -0.020 0.000 0.779 83 G HN 0.176 nan 8.290 nan 0.000 0.543 84 L N 1.146 122.344 121.223 -0.042 0.000 2.043 84 L HA -0.081 4.259 4.340 0.000 0.000 0.212 84 L C 2.675 179.492 176.870 -0.087 0.000 1.075 84 L CA 2.110 56.915 54.840 -0.058 0.000 0.752 84 L CB -0.923 41.090 42.059 -0.076 0.000 0.891 84 L HN 0.358 nan 8.230 nan 0.000 0.432 85 K N -0.528 119.807 120.400 -0.109 0.000 2.032 85 K HA -0.187 4.134 4.320 0.000 0.000 0.209 85 K C 1.757 178.317 176.600 -0.067 0.000 1.048 85 K CA 1.671 57.874 56.287 -0.141 0.000 0.927 85 K CB -0.067 32.345 32.500 -0.147 0.000 0.712 85 K HN 0.263 nan 8.250 nan 0.000 0.441 86 D N 0.410 120.797 120.400 -0.022 0.000 2.087 86 D HA -0.148 4.492 4.640 0.000 0.000 0.192 86 D C 2.109 178.442 176.300 0.054 0.000 0.993 86 D CA 1.320 55.337 54.000 0.028 0.000 0.828 86 D CB -0.242 40.574 40.800 0.027 0.000 0.968 86 D HN 0.143 nan 8.370 nan 0.000 0.448 87 R N 0.340 120.862 120.500 0.036 0.000 2.113 87 R HA -0.083 4.257 4.340 0.000 0.000 0.244 87 R C 2.551 178.908 176.300 0.095 0.000 1.142 87 R CA 0.854 56.987 56.100 0.056 0.000 0.953 87 R CB -0.670 29.651 30.300 0.035 0.000 0.860 87 R HN 0.243 nan 8.270 nan 0.000 0.438 88 L N -0.807 120.458 121.223 0.070 0.000 2.131 88 L HA -0.066 4.274 4.340 0.000 0.000 0.206 88 L C 2.181 179.225 176.870 0.290 0.000 1.087 88 L CA 0.601 55.529 54.840 0.146 0.000 0.767 88 L CB -0.336 41.711 42.059 -0.021 0.000 0.917 88 L HN 0.189 nan 8.230 nan 0.000 0.441 89 M N -0.548 119.156 119.600 0.173 0.000 2.108 89 M HA -0.189 4.292 4.480 0.000 0.000 0.261 89 M C 2.501 179.073 176.300 0.453 0.000 1.066 89 M CA 1.516 56.977 55.300 0.269 0.000 1.107 89 M CB -1.269 31.408 32.600 0.128 0.000 1.356 89 M HN 0.119 nan 8.290 nan 0.000 0.406 90 S N 0.559 116.449 115.700 0.316 0.000 2.382 90 S HA -0.052 4.418 4.470 0.000 0.000 0.228 90 S C 1.998 176.751 174.600 0.256 0.000 1.027 90 S CA 1.301 59.663 58.200 0.270 0.000 0.991 90 S CB -0.209 63.094 63.200 0.171 0.000 0.823 90 S HN 0.579 nan 8.310 nan 0.000 0.469 91 A N -0.580 122.393 122.820 0.254 0.000 1.968 91 A HA -0.009 4.311 4.320 0.000 0.000 0.217 91 A C 1.868 179.591 177.584 0.231 0.000 1.169 91 A CA 0.972 53.131 52.037 0.203 0.000 0.638 91 A CB -0.697 18.419 19.000 0.192 0.000 0.812 91 A HN 0.599 nan 8.150 nan 0.000 0.446 92 Y N 0.127 120.578 120.300 0.252 0.000 2.263 92 Y HA -0.101 4.449 4.550 0.000 0.000 0.292 92 Y C 2.349 178.432 175.900 0.305 0.000 1.130 92 Y CA 2.020 60.266 58.100 0.243 0.000 1.179 92 Y CB 0.000 38.616 38.460 0.259 0.000 0.998 92 Y HN 0.266 nan 8.280 nan 0.000 0.532 93 K N 0.350 121.058 120.400 0.513 0.000 2.211 93 K HA -0.105 4.215 4.320 0.000 0.000 0.203 93 K C 0.001 176.725 176.600 0.206 0.000 1.050 93 K CA 1.416 57.927 56.287 0.373 0.000 0.945 93 K CB 0.077 32.722 32.500 0.241 0.000 0.732 93 K HN 0.364 nan 8.250 nan 0.000 0.451 94 E N 1.294 121.587 120.200 0.155 0.000 3.846 94 E HA 0.116 4.466 4.350 0.000 0.000 0.216 94 E C -0.775 175.839 176.600 0.023 0.000 1.092 94 E CA -0.236 56.208 56.400 0.074 0.000 1.370 94 E CB 0.564 30.299 29.700 0.059 0.000 1.227 94 E HN 0.186 nan 8.360 nan 0.000 0.442 95 L N 2.131 123.347 121.223 -0.013 0.000 2.573 95 L HA -0.032 4.308 4.340 0.000 0.000 0.290 95 L C 0.861 177.680 176.870 -0.085 0.000 1.247 95 L CA 0.531 55.318 54.840 -0.089 0.000 0.876 95 L CB 0.051 42.023 42.059 -0.145 0.000 1.123 95 L HN 0.267 nan 8.230 nan 0.000 0.505 96 S N 1.860 117.493 115.700 -0.111 0.000 2.584 96 S HA 0.537 5.007 4.470 0.000 0.000 0.273 96 S C 0.157 174.654 174.600 -0.171 0.000 1.311 96 S CA -1.008 57.119 58.200 -0.122 0.000 1.034 96 S CB 1.564 64.692 63.200 -0.121 0.000 0.939 96 S HN 0.700 nan 8.310 nan 0.000 0.513 97 A N 1.975 124.717 122.820 -0.130 0.000 2.440 97 A HA 0.431 4.751 4.320 0.000 0.000 0.251 97 A C -0.331 177.170 177.584 -0.138 0.000 1.089 97 A CA -0.510 51.462 52.037 -0.108 0.000 0.779 97 A CB -0.499 18.459 19.000 -0.070 0.000 1.022 97 A HN 0.730 nan 8.150 nan 0.000 0.492 98 Y N 2.935 123.204 120.300 -0.052 0.000 2.903 98 Y HA -0.016 4.534 4.550 0.000 0.000 0.338 98 Y C -0.799 175.070 175.900 -0.051 0.000 1.265 98 Y CA -0.081 57.994 58.100 -0.043 0.000 1.532 98 Y CB 0.062 38.500 38.460 -0.037 0.000 1.293 98 Y HN 0.603 nan 8.280 nan 0.000 0.609 99 P HA -0.170 nan 4.420 nan 0.000 0.219 99 P C 0.373 177.685 177.300 0.019 0.000 1.146 99 P CA 1.620 64.740 63.100 0.034 0.000 0.808 99 P CB 0.390 32.110 31.700 0.034 0.000 0.779 100 D N -1.178 119.245 120.400 0.038 0.000 2.366 100 D HA 0.137 4.777 4.640 0.000 0.000 0.205 100 D C 2.018 178.293 176.300 -0.042 0.000 1.022 100 D CA 0.520 54.516 54.000 -0.006 0.000 0.868 100 D CB -0.419 40.380 40.800 -0.001 0.000 0.953 100 D HN -0.005 nan 8.370 nan 0.000 0.514 101 A N 1.509 124.312 122.820 -0.029 0.000 1.869 101 A HA -0.234 4.086 4.320 0.000 0.000 0.218 101 A C 2.307 179.799 177.584 -0.153 0.000 1.203 101 A CA 2.701 54.677 52.037 -0.101 0.000 0.638 101 A CB -0.922 18.033 19.000 -0.076 0.000 0.831 101 A HN 0.256 nan 8.150 nan 0.000 0.450 102 A N -1.039 121.709 122.820 -0.120 0.000 1.858 102 A HA -0.195 4.125 4.320 0.000 0.000 0.216 102 A C 2.092 179.589 177.584 -0.145 0.000 1.190 102 A CA 1.912 53.870 52.037 -0.131 0.000 0.617 102 A CB -0.687 18.253 19.000 -0.100 0.000 0.827 102 A HN 0.675 nan 8.150 nan 0.000 0.443 103 E N -1.024 119.098 120.200 -0.130 0.000 2.058 103 E HA -0.204 4.146 4.350 0.000 0.000 0.194 103 E C 2.182 178.657 176.600 -0.208 0.000 0.997 103 E CA 1.787 58.095 56.400 -0.155 0.000 0.801 103 E CB -0.199 29.424 29.700 -0.129 0.000 0.746 103 E HN 0.668 nan 8.360 nan 0.000 0.450 104 T N -0.166 114.280 114.554 -0.179 0.000 2.821 104 T HA -0.113 4.237 4.350 0.000 0.000 0.267 104 T C 1.976 176.564 174.700 -0.187 0.000 1.046 104 T CA 1.079 63.069 62.100 -0.182 0.000 1.139 104 T CB -0.226 68.603 68.868 -0.066 0.000 0.871 104 T HN 0.142 nan 8.240 nan 0.000 0.454 105 L N 1.037 122.129 121.223 -0.218 0.000 2.046 105 L HA -0.023 4.317 4.340 0.000 0.000 0.208 105 L C 2.953 179.728 176.870 -0.159 0.000 1.077 105 L CA 2.075 56.783 54.840 -0.219 0.000 0.747 105 L CB -0.730 41.145 42.059 -0.307 0.000 0.896 105 L HN 0.523 nan 8.230 nan 0.000 0.432 106 E N 1.116 121.211 120.200 -0.176 0.000 2.118 106 E HA -0.293 4.057 4.350 0.000 0.000 0.195 106 E C 2.050 178.528 176.600 -0.203 0.000 0.992 106 E CA 1.561 57.865 56.400 -0.160 0.000 0.804 106 E CB -0.018 29.586 29.700 -0.160 0.000 0.741 106 E HN 0.438 nan 8.360 nan 0.000 0.458 107 K N 0.096 120.290 120.400 -0.344 0.000 2.103 107 K HA 0.000 4.320 4.320 0.000 0.000 0.204 107 K C 2.264 178.620 176.600 -0.405 0.000 1.052 107 K CA 1.017 56.922 56.287 -0.637 0.000 0.945 107 K CB 0.023 31.704 32.500 -1.365 0.000 0.722 107 K HN 0.185 nan 8.250 nan 0.000 0.443 108 L N 0.725 121.880 121.223 -0.113 0.000 2.109 108 L HA -0.115 4.225 4.340 0.000 0.000 0.207 108 L C 2.497 179.505 176.870 0.230 0.000 1.086 108 L CA 1.029 56.015 54.840 0.243 0.000 0.760 108 L CB -0.249 41.953 42.059 0.240 0.000 0.910 108 L HN 0.114 nan 8.230 nan 0.000 0.437 109 K N 0.369 120.816 120.400 0.078 0.000 2.057 109 K HA -0.148 4.172 4.320 0.000 0.000 0.206 109 K C 2.033 178.665 176.600 0.053 0.000 1.050 109 K CA 1.642 57.970 56.287 0.068 0.000 0.935 109 K CB -0.003 32.501 32.500 0.005 0.000 0.715 109 K HN 0.311 nan 8.250 nan 0.000 0.439 110 S N -0.740 114.968 115.700 0.014 0.000 2.701 110 S HA 0.128 4.598 4.470 0.000 0.000 0.220 110 S C 1.043 175.673 174.600 0.050 0.000 0.954 110 S CA 0.311 58.516 58.200 0.008 0.000 0.936 110 S CB 0.552 63.734 63.200 -0.031 0.000 0.777 110 S HN 0.318 nan 8.310 nan 0.000 0.518 111 A N 0.012 122.894 122.820 0.103 0.000 2.431 111 A HA 0.689 5.010 4.320 0.000 0.000 0.239 111 A C 1.557 179.105 177.584 -0.059 0.000 1.230 111 A CA 0.181 52.287 52.037 0.116 0.000 0.928 111 A CB -0.484 18.722 19.000 0.342 0.000 1.006 111 A HN 1.419 nan 8.150 nan 0.000 0.520 112 G N -1.574 107.210 108.800 -0.027 0.000 2.175 112 G HA2 -0.304 3.656 3.960 0.000 0.000 0.244 112 G HA3 -0.304 3.656 3.960 0.000 0.000 0.244 112 G C 0.109 174.962 174.900 -0.079 0.000 0.982 112 G CA 0.219 45.275 45.100 -0.072 0.000 0.641 112 G HN 0.463 nan 8.290 nan 0.000 0.527 113 Y N 0.538 120.874 120.300 0.059 0.000 2.578 113 Y HA 0.409 4.959 4.550 0.000 0.000 0.339 113 Y C 1.698 177.623 175.900 0.042 0.000 1.231 113 Y CA -0.329 57.802 58.100 0.052 0.000 1.461 113 Y CB 0.430 38.936 38.460 0.077 0.000 1.323 113 Y HN 0.163 nan 8.280 nan 0.000 0.590 114 I N 3.408 124.105 120.570 0.211 0.000 2.533 114 I HA 0.051 4.221 4.170 0.000 0.000 0.284 114 I C -0.600 175.605 176.117 0.146 0.000 1.109 114 I CA -0.036 61.344 61.300 0.134 0.000 1.412 114 I CB 0.113 38.163 38.000 0.084 0.000 1.396 114 I HN 0.205 nan 8.210 nan 0.000 0.543 115 V N 6.791 126.780 119.914 0.126 0.000 2.334 115 V HA 0.712 4.832 4.120 0.000 0.000 0.281 115 V C 0.235 176.396 176.094 0.112 0.000 1.016 115 V CA -0.319 62.066 62.300 0.141 0.000 0.832 115 V CB 1.135 33.028 31.823 0.115 0.000 0.999 115 V HN 0.873 nan 8.190 nan 0.000 0.439 116 A N 5.644 128.554 122.820 0.151 0.000 2.454 116 A HA 0.911 5.231 4.320 0.000 0.000 0.302 116 A C -0.950 176.736 177.584 0.171 0.000 1.079 116 A CA -0.665 51.446 52.037 0.122 0.000 0.731 116 A CB 1.356 20.412 19.000 0.094 0.000 1.299 116 A HN 0.707 nan 8.150 nan 0.000 0.413 117 I N 1.020 121.665 120.570 0.125 0.000 2.385 117 I HA 0.345 4.515 4.170 0.000 0.000 0.294 117 I C -0.882 175.334 176.117 0.165 0.000 0.988 117 I CA -0.549 60.831 61.300 0.135 0.000 1.265 117 I CB 1.665 39.705 38.000 0.066 0.000 1.388 117 I HN 0.517 nan 8.210 nan 0.000 0.480 118 L N 7.214 128.565 121.223 0.213 0.000 2.324 118 L HA 0.495 4.835 4.340 0.000 0.000 0.274 118 L C -0.408 176.607 176.870 0.243 0.000 1.012 118 L CA 0.347 55.349 54.840 0.270 0.000 0.859 118 L CB 1.116 43.425 42.059 0.416 0.000 1.224 118 L HN 0.564 nan 8.230 nan 0.000 0.429 119 S N 3.028 118.835 115.700 0.178 0.000 2.599 119 S HA 0.479 4.949 4.470 0.000 0.000 0.294 119 S C 0.725 175.389 174.600 0.106 0.000 1.094 119 S CA -0.692 57.600 58.200 0.154 0.000 0.931 119 S CB 1.340 64.622 63.200 0.136 0.000 1.093 119 S HN 0.645 nan 8.310 nan 0.000 0.488 120 N N 1.847 120.556 118.700 0.015 0.000 2.166 120 N HA 0.044 4.784 4.740 0.000 0.000 0.186 120 N C 0.996 176.415 175.510 -0.152 0.000 1.019 120 N CA 1.156 54.116 53.050 -0.151 0.000 0.856 120 N CB -0.857 37.233 38.487 -0.660 0.000 0.993 120 N HN 0.742 nan 8.380 nan 0.000 0.426 121 G N 1.530 110.310 108.800 -0.034 0.000 2.441 121 G HA2 0.067 4.027 3.960 0.000 0.000 0.243 121 G HA3 0.067 4.027 3.960 0.000 0.000 0.243 121 G C 0.260 175.352 174.900 0.320 0.000 1.281 121 G CA -0.538 44.759 45.100 0.328 0.000 0.854 121 G HN 0.307 nan 8.290 nan 0.000 0.560 122 N N 1.630 120.551 118.700 0.368 0.000 2.415 122 N HA -0.025 4.716 4.740 0.000 0.000 0.248 122 N C 0.076 175.702 175.510 0.192 0.000 1.271 122 N CA 0.038 53.242 53.050 0.256 0.000 0.913 122 N CB 0.933 39.576 38.487 0.260 0.000 1.129 122 N HN 0.476 nan 8.380 nan 0.000 0.444 123 D N 0.150 120.628 120.400 0.130 0.000 2.149 123 D HA -0.186 4.455 4.640 0.000 0.000 0.198 123 D C 1.453 177.798 176.300 0.075 0.000 0.990 123 D CA 1.162 55.222 54.000 0.100 0.000 0.839 123 D CB 0.111 40.955 40.800 0.073 0.000 0.948 123 D HN 0.688 nan 8.370 nan 0.000 0.460 124 E N 0.479 120.705 120.200 0.044 0.000 2.012 124 E HA -0.233 4.117 4.350 0.000 0.000 0.197 124 E C 2.209 178.784 176.600 -0.040 0.000 1.007 124 E CA 1.474 57.857 56.400 -0.027 0.000 0.816 124 E CB -0.123 29.515 29.700 -0.104 0.000 0.762 124 E HN 0.418 nan 8.360 nan 0.000 0.451 125 M N -0.145 119.443 119.600 -0.019 0.000 2.117 125 M HA -0.149 4.331 4.480 0.000 0.000 0.262 125 M C 2.315 178.750 176.300 0.226 0.000 1.065 125 M CA 1.506 56.854 55.300 0.079 0.000 1.114 125 M CB -0.586 32.194 32.600 0.301 0.000 1.361 125 M HN 0.088 nan 8.290 nan 0.000 0.408 126 L N 0.542 121.915 121.223 0.250 0.000 2.012 126 L HA -0.222 4.118 4.340 0.000 0.000 0.210 126 L C 2.990 179.906 176.870 0.076 0.000 1.073 126 L CA 1.528 56.476 54.840 0.179 0.000 0.748 126 L CB -0.489 41.666 42.059 0.159 0.000 0.891 126 L HN 0.443 nan 8.230 nan 0.000 0.431 127 Q N -0.573 119.261 119.800 0.056 0.000 2.124 127 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 127 Q C 2.241 178.248 176.000 0.013 0.000 0.977 127 Q CA 1.713 57.530 55.803 0.023 0.000 0.850 127 Q CB -0.505 28.242 28.738 0.016 0.000 0.901 127 Q HN 0.564 nan 8.270 nan 0.000 0.429 128 A N 0.512 123.341 122.820 0.016 0.000 1.933 128 A HA -0.034 4.286 4.320 0.000 0.000 0.218 128 A C 2.215 179.812 177.584 0.022 0.000 1.175 128 A CA 1.804 53.847 52.037 0.009 0.000 0.628 128 A CB -0.472 18.525 19.000 -0.006 0.000 0.814 128 A HN 0.346 nan 8.150 nan 0.000 0.444 129 A N -0.493 122.352 122.820 0.041 0.000 1.975 129 A HA 0.192 4.513 4.320 0.000 0.000 0.215 129 A C 2.059 179.629 177.584 -0.023 0.000 1.170 129 A CA 1.019 53.071 52.037 0.023 0.000 0.656 129 A CB -0.418 18.610 19.000 0.048 0.000 0.821 129 A HN 0.437 nan 8.150 nan 0.000 0.449 130 L N -0.759 120.447 121.223 -0.028 0.000 2.156 130 L HA -0.104 4.236 4.340 0.000 0.000 0.208 130 L C 2.507 179.357 176.870 -0.033 0.000 1.095 130 L CA 1.182 55.995 54.840 -0.045 0.000 0.770 130 L CB -0.417 41.616 42.059 -0.044 0.000 0.914 130 L HN 0.311 nan 8.230 nan 0.000 0.439 131 K N 0.434 120.823 120.400 -0.019 0.000 2.025 131 K HA -0.114 4.206 4.320 0.000 0.000 0.207 131 K C 2.265 178.854 176.600 -0.018 0.000 1.049 131 K CA 1.364 57.641 56.287 -0.017 0.000 0.933 131 K CB -0.176 32.317 32.500 -0.010 0.000 0.714 131 K HN 0.257 nan 8.250 nan 0.000 0.438 132 A N 1.128 123.940 122.820 -0.013 0.000 1.972 132 A HA -0.142 4.178 4.320 0.000 0.000 0.219 132 A C 1.977 179.547 177.584 -0.024 0.000 1.169 132 A CA 2.180 54.210 52.037 -0.012 0.000 0.635 132 A CB -0.354 18.645 19.000 -0.001 0.000 0.810 132 A HN 0.416 nan 8.150 nan 0.000 0.446 133 S N -2.073 113.606 115.700 -0.036 0.000 2.556 133 S HA 0.220 4.690 4.470 0.000 0.000 0.216 133 S C 0.587 175.157 174.600 -0.050 0.000 0.970 133 S CA 0.464 58.635 58.200 -0.047 0.000 0.912 133 S CB -0.145 63.018 63.200 -0.063 0.000 0.790 133 S HN 0.508 nan 8.310 nan 0.000 0.504 134 K N 0.349 120.722 120.400 -0.044 0.000 3.230 134 K HA -0.116 4.204 4.320 0.000 0.000 0.285 134 K C 0.223 176.788 176.600 -0.057 0.000 1.196 134 K CA 0.884 57.145 56.287 -0.045 0.000 0.838 134 K CB -2.327 30.148 32.500 -0.041 0.000 1.262 134 K HN 0.454 nan 8.250 nan 0.000 0.492 135 L N -0.095 121.088 121.223 -0.067 0.000 2.567 135 L HA -0.038 4.302 4.340 0.000 0.000 0.225 135 L C 1.812 178.640 176.870 -0.071 0.000 1.119 135 L CA 0.778 55.568 54.840 -0.084 0.000 0.871 135 L CB -0.457 41.536 42.059 -0.109 0.000 1.036 135 L HN 0.273 nan 8.230 nan 0.000 0.459 136 D N 1.829 122.198 120.400 -0.052 0.000 2.204 136 D HA -0.347 4.293 4.640 0.000 0.000 0.189 136 D C 1.938 178.215 176.300 -0.038 0.000 1.006 136 D CA 2.134 56.112 54.000 -0.037 0.000 0.855 136 D CB -0.410 40.373 40.800 -0.027 0.000 0.946 136 D HN 0.446 nan 8.370 nan 0.000 0.448 137 R N 0.886 121.361 120.500 -0.042 0.000 2.307 137 R HA 0.031 4.371 4.340 0.000 0.000 0.199 137 R C 1.261 177.533 176.300 -0.047 0.000 1.000 137 R CA 1.050 57.126 56.100 -0.039 0.000 1.023 137 R CB -0.184 30.094 30.300 -0.038 0.000 0.908 137 R HN 0.437 nan 8.270 nan 0.000 0.473 138 V N -1.617 118.260 119.914 -0.062 0.000 3.271 138 V HA 0.403 4.523 4.120 0.000 0.000 0.327 138 V C 0.027 176.081 176.094 -0.067 0.000 1.389 138 V CA -0.531 61.725 62.300 -0.074 0.000 1.156 138 V CB -0.342 31.416 31.823 -0.108 0.000 1.103 138 V HN 0.073 nan 8.190 nan 0.000 0.453 139 L N 0.225 121.421 121.223 -0.046 0.000 2.365 139 L HA 0.614 4.954 4.340 0.000 0.000 0.273 139 L C 0.601 177.470 176.870 -0.003 0.000 1.000 139 L CA -0.515 54.308 54.840 -0.028 0.000 0.819 139 L CB 2.070 44.110 42.059 -0.032 0.000 1.284 139 L HN -0.024 nan 8.230 nan 0.000 0.418 140 D N 0.193 120.602 120.400 0.015 0.000 2.137 140 D HA -0.014 4.626 4.640 0.000 0.000 0.202 140 D C 0.522 176.835 176.300 0.022 0.000 0.970 140 D CA 1.072 55.085 54.000 0.021 0.000 0.837 140 D CB 0.635 41.455 40.800 0.034 0.000 0.981 140 D HN 0.366 nan 8.370 nan 0.000 0.475 141 S N -1.442 114.277 115.700 0.031 0.000 2.537 141 S HA 0.396 4.866 4.470 0.000 0.000 0.271 141 S C -1.847 172.785 174.600 0.053 0.000 1.148 141 S CA -0.802 57.420 58.200 0.037 0.000 0.868 141 S CB 1.763 64.982 63.200 0.032 0.000 1.115 141 S HN 0.228 nan 8.310 nan 0.000 0.461 142 C N 6.460 125.797 119.300 0.061 0.000 2.407 142 C HA 0.708 5.168 4.460 0.000 0.000 0.328 142 C C -1.357 173.702 174.990 0.115 0.000 1.137 142 C CA -0.553 58.511 59.018 0.077 0.000 1.390 142 C CB -1.497 26.274 27.740 0.052 0.000 1.989 142 C HN 0.786 nan 8.230 nan 0.000 0.432 143 L N 4.899 126.214 121.223 0.155 0.000 2.295 143 L HA 0.595 4.935 4.340 0.000 0.000 0.285 143 L C 0.444 177.442 176.870 0.214 0.000 1.035 143 L CA 0.097 55.080 54.840 0.239 0.000 0.806 143 L CB 1.735 43.976 42.059 0.303 0.000 1.214 143 L HN 0.646 nan 8.230 nan 0.000 0.426 144 S N 1.104 116.912 115.700 0.181 0.000 2.454 144 S HA 0.544 5.014 4.470 0.000 0.000 0.306 144 S C 1.005 175.568 174.600 -0.062 0.000 1.100 144 S CA -0.125 58.125 58.200 0.083 0.000 1.087 144 S CB 1.764 65.017 63.200 0.088 0.000 1.019 144 S HN 0.719 nan 8.310 nan 0.000 0.480 145 A N 3.502 126.283 122.820 -0.066 0.000 1.986 145 A HA -0.152 4.168 4.320 0.000 0.000 0.220 145 A C 1.717 179.131 177.584 -0.283 0.000 1.171 145 A CA 2.238 54.154 52.037 -0.203 0.000 0.640 145 A CB -0.809 18.112 19.000 -0.133 0.000 0.811 145 A HN 0.868 nan 8.150 nan 0.000 0.451 146 D N 0.042 120.379 120.400 -0.105 0.000 2.263 146 D HA -0.126 4.515 4.640 0.000 0.000 0.208 146 D C 1.092 177.258 176.300 -0.223 0.000 0.971 146 D CA 1.237 55.189 54.000 -0.080 0.000 0.867 146 D CB -0.207 40.661 40.800 0.114 0.000 0.929 146 D HN 0.463 nan 8.370 nan 0.000 0.492 147 D N -0.435 119.814 120.400 -0.252 0.000 2.178 147 D HA -0.089 4.551 4.640 0.000 0.000 0.202 147 D C 1.889 177.932 176.300 -0.429 0.000 0.974 147 D CA 0.525 54.352 54.000 -0.289 0.000 0.841 147 D CB 0.019 40.674 40.800 -0.243 0.000 0.953 147 D HN 0.347 nan 8.370 nan 0.000 0.478 148 L N -0.415 120.460 121.223 -0.579 0.000 2.616 148 L HA 0.135 4.475 4.340 0.000 0.000 0.229 148 L C 0.253 176.806 176.870 -0.529 0.000 1.110 148 L CA -0.021 54.513 54.840 -0.512 0.000 0.884 148 L CB 0.158 41.897 42.059 -0.533 0.000 1.115 148 L HN -0.112 nan 8.230 nan 0.000 0.481 149 K N 1.015 120.947 120.400 -0.781 0.000 3.096 149 K HA -0.176 4.144 4.320 0.000 0.000 0.266 149 K C -0.777 175.288 176.600 -0.892 0.000 1.043 149 K CA 0.403 55.827 56.287 -1.437 0.000 0.758 149 K CB -0.911 30.991 32.500 -0.997 0.000 1.260 149 K HN 0.094 nan 8.250 nan 0.000 0.481 150 I N 0.367 120.579 120.570 -0.597 0.000 2.722 150 I HA 0.309 4.479 4.170 0.000 0.000 0.295 150 I C -0.127 175.824 176.117 -0.276 0.000 1.161 150 I CA -0.836 60.302 61.300 -0.270 0.000 1.032 150 I CB 1.509 39.382 38.000 -0.211 0.000 1.244 150 I HN -0.012 nan 8.210 nan 0.000 0.421 151 Y N 3.423 123.797 120.300 0.123 0.000 2.419 151 Y HA 0.395 4.945 4.550 0.000 0.000 0.328 151 Y C 0.705 176.659 175.900 0.090 0.000 1.162 151 Y CA -0.770 57.405 58.100 0.126 0.000 1.174 151 Y CB 1.630 40.192 38.460 0.170 0.000 1.228 151 Y HN 0.358 nan 8.280 nan 0.000 0.473 152 K N 3.134 123.723 120.400 0.315 0.000 2.380 152 K HA 0.049 4.370 4.320 0.000 0.000 0.267 152 K C -2.122 174.774 176.600 0.493 0.000 0.990 152 K CA -1.219 55.233 56.287 0.275 0.000 0.946 152 K CB 0.074 32.835 32.500 0.435 0.000 0.937 152 K HN 0.340 nan 8.250 nan 0.000 0.491 153 P HA 0.013 nan 4.420 nan 0.000 0.236 153 P C -0.960 176.464 177.300 0.206 0.000 1.749 153 P CA -0.049 63.281 63.100 0.383 0.000 0.994 153 P CB -0.007 31.942 31.700 0.415 0.000 1.599 154 D N 2.237 122.674 120.400 0.062 0.000 2.425 154 D HA 0.016 4.656 4.640 0.000 0.000 0.247 154 D C -1.108 175.148 176.300 -0.074 0.000 1.147 154 D CA -1.551 52.462 54.000 0.023 0.000 0.879 154 D CB 1.536 42.346 40.800 0.016 0.000 1.179 154 D HN 0.047 nan 8.370 nan 0.000 0.456 155 P HA -0.107 nan 4.420 nan 0.000 0.222 155 P C 1.077 178.290 177.300 -0.145 0.000 1.147 155 P CA 0.720 63.854 63.100 0.056 0.000 0.790 155 P CB 0.331 32.166 31.700 0.225 0.000 0.780 156 R N -0.427 120.016 120.500 -0.096 0.000 2.159 156 R HA -0.079 4.261 4.340 0.000 0.000 0.237 156 R C 2.370 178.567 176.300 -0.173 0.000 1.131 156 R CA 0.947 56.992 56.100 -0.090 0.000 0.982 156 R CB -1.133 29.133 30.300 -0.057 0.000 0.868 156 R HN 0.267 nan 8.270 nan 0.000 0.453 157 I N -0.965 119.401 120.570 -0.340 0.000 2.480 157 I HA -0.179 3.991 4.170 0.000 0.000 0.251 157 I C 1.063 176.974 176.117 -0.344 0.000 1.124 157 I CA 1.059 62.155 61.300 -0.339 0.000 1.444 157 I CB 0.069 37.837 38.000 -0.386 0.000 1.098 157 I HN 0.035 nan 8.210 nan 0.000 0.428 158 Y N 0.630 120.657 120.300 -0.455 0.000 2.165 158 Y HA -0.277 4.273 4.550 0.000 0.000 0.286 158 Y C 2.681 178.157 175.900 -0.707 0.000 1.155 158 Y CA 1.580 59.187 58.100 -0.822 0.000 1.164 158 Y CB -1.406 36.000 38.460 -1.758 0.000 0.978 158 Y HN 0.274 nan 8.280 nan 0.000 0.513 159 Q N 0.087 119.533 119.800 -0.590 0.000 2.061 159 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 159 Q C 2.155 178.253 176.000 0.164 0.000 0.984 159 Q CA 1.876 57.693 55.803 0.023 0.000 0.846 159 Q CB -1.057 27.766 28.738 0.141 0.000 0.902 159 Q HN 0.491 nan 8.270 nan 0.000 0.421 160 F N 0.215 120.145 119.950 -0.032 0.000 2.202 160 F HA -0.155 4.372 4.527 0.000 0.000 0.301 160 F C 1.800 177.638 175.800 0.063 0.000 1.082 160 F CA 1.509 59.513 58.000 0.007 0.000 1.313 160 F CB -0.465 38.511 39.000 -0.040 0.000 1.024 160 F HN 0.156 nan 8.300 nan 0.000 0.495 161 A N -0.593 122.331 122.820 0.173 0.000 1.898 161 A HA -0.166 4.155 4.320 0.000 0.000 0.216 161 A C 2.347 179.997 177.584 0.110 0.000 1.181 161 A CA 1.558 53.677 52.037 0.138 0.000 0.620 161 A CB -1.599 17.601 19.000 0.334 0.000 0.819 161 A HN 0.536 nan 8.150 nan 0.000 0.442 162 C N -0.157 119.290 119.300 0.245 0.000 2.413 162 C HA -0.113 4.347 4.460 0.000 0.000 0.276 162 C C 2.391 177.431 174.990 0.084 0.000 1.236 162 C CA 1.035 60.189 59.018 0.226 0.000 1.735 162 C CB -1.234 26.715 27.740 0.349 0.000 2.031 162 C HN 0.606 nan 8.230 nan 0.000 0.474 163 D N 0.466 120.887 120.400 0.034 0.000 2.092 163 D HA -0.112 4.528 4.640 0.000 0.000 0.193 163 D C 2.437 178.656 176.300 -0.134 0.000 0.994 163 D CA 1.180 55.154 54.000 -0.044 0.000 0.828 163 D CB -0.474 40.299 40.800 -0.044 0.000 0.963 163 D HN 0.348 nan 8.370 nan 0.000 0.450 164 R N 0.109 120.436 120.500 -0.288 0.000 2.073 164 R HA 0.061 4.401 4.340 0.000 0.000 0.229 164 R C 2.400 178.619 176.300 -0.134 0.000 1.120 164 R CA 0.360 56.282 56.100 -0.297 0.000 0.967 164 R CB -0.720 29.273 30.300 -0.512 0.000 0.862 164 R HN 0.294 nan 8.270 nan 0.000 0.436 165 L N -0.288 120.886 121.223 -0.081 0.000 2.554 165 L HA 0.174 4.514 4.340 0.000 0.000 0.226 165 L C 0.892 177.761 176.870 -0.003 0.000 1.137 165 L CA 0.455 55.281 54.840 -0.024 0.000 0.863 165 L CB -0.179 41.881 42.059 0.001 0.000 0.985 165 L HN 0.296 nan 8.230 nan 0.000 0.451 166 G N 1.339 110.137 108.800 -0.002 0.000 2.338 166 G HA2 -0.198 3.763 3.960 0.000 0.000 0.296 166 G HA3 -0.198 3.763 3.960 0.000 0.000 0.296 166 G C -0.026 174.895 174.900 0.035 0.000 1.040 166 G CA 0.412 45.521 45.100 0.015 0.000 1.004 166 G HN 0.290 nan 8.290 nan 0.000 0.509 167 V N -3.803 116.146 119.914 0.058 0.000 3.130 167 V HA 0.802 4.922 4.120 0.000 0.000 0.310 167 V C 0.002 176.164 176.094 0.113 0.000 1.158 167 V CA -2.032 60.310 62.300 0.070 0.000 1.029 167 V CB 2.025 33.881 31.823 0.055 0.000 1.057 167 V HN 0.152 nan 8.190 nan 0.000 0.436 168 N N 1.681 120.443 118.700 0.104 0.000 2.515 168 N HA 0.453 5.193 4.740 0.000 0.000 0.279 168 N C -1.955 173.674 175.510 0.199 0.000 1.164 168 N CA -1.807 51.319 53.050 0.126 0.000 0.982 168 N CB 1.535 40.066 38.487 0.073 0.000 1.170 168 N HN 0.423 nan 8.380 nan 0.000 0.474 169 P HA -0.196 nan 4.420 nan 0.000 0.216 169 P C 0.773 178.267 177.300 0.322 0.000 1.167 169 P CA 1.738 65.096 63.100 0.429 0.000 0.914 169 P CB 0.086 31.810 31.700 0.041 0.000 0.793 170 N N -0.321 118.467 118.700 0.146 0.000 2.609 170 N HA -0.144 4.596 4.740 0.000 0.000 0.190 170 N C 0.857 176.412 175.510 0.075 0.000 1.157 170 N CA 0.933 54.044 53.050 0.101 0.000 0.918 170 N CB -1.125 37.394 38.487 0.052 0.000 0.978 170 N HN 0.321 nan 8.380 nan 0.000 0.448 171 E N -0.272 119.972 120.200 0.072 0.000 2.465 171 E HA 0.152 4.502 4.350 0.000 0.000 0.191 171 E C -0.509 176.090 176.600 -0.002 0.000 1.053 171 E CA -0.141 56.286 56.400 0.046 0.000 0.869 171 E CB 0.713 30.444 29.700 0.050 0.000 0.977 171 E HN 0.096 nan 8.360 nan 0.000 0.483 172 V N 1.153 121.030 119.914 -0.062 0.000 2.483 172 V HA 0.148 4.269 4.120 0.000 0.000 0.295 172 V C -0.311 175.668 176.094 -0.192 0.000 1.035 172 V CA -1.000 61.145 62.300 -0.258 0.000 0.896 172 V CB 1.615 32.950 31.823 -0.814 0.000 0.986 172 V HN 0.239 nan 8.190 nan 0.000 0.447 173 C N 6.679 125.851 119.300 -0.213 0.000 2.264 173 C HA 0.627 5.087 4.460 0.000 0.000 0.324 173 C C -0.461 174.384 174.990 -0.241 0.000 1.267 173 C CA -0.791 58.116 59.018 -0.185 0.000 1.618 173 C CB -0.705 26.898 27.740 -0.228 0.000 2.278 173 C HN 0.768 nan 8.230 nan 0.000 0.499 174 F N 6.349 126.133 119.950 -0.277 0.000 2.411 174 F HA 0.671 5.198 4.527 0.000 0.000 0.352 174 F C -0.458 175.184 175.800 -0.262 0.000 1.123 174 F CA -0.406 57.442 58.000 -0.253 0.000 1.044 174 F CB 1.233 40.222 39.000 -0.019 0.000 1.135 174 F HN 0.387 nan 8.300 nan 0.000 0.461 175 V N 5.637 124.963 119.914 -0.980 0.000 2.448 175 V HA 0.701 4.821 4.120 0.000 0.000 0.295 175 V C -0.560 175.088 176.094 -0.744 0.000 1.025 175 V CA -0.286 61.565 62.300 -0.749 0.000 0.859 175 V CB 1.497 32.738 31.823 -0.970 0.000 0.988 175 V HN 0.863 nan 8.190 nan 0.000 0.431 176 S N 3.147 118.591 115.700 -0.427 0.000 2.587 176 S HA 0.409 4.879 4.470 0.000 0.000 0.269 176 S C 0.223 174.720 174.600 -0.171 0.000 1.154 176 S CA -0.013 58.002 58.200 -0.308 0.000 0.824 176 S CB 2.144 65.152 63.200 -0.319 0.000 1.118 176 S HN 0.433 nan 8.310 nan 0.000 0.462 177 S N 0.985 116.607 115.700 -0.129 0.000 2.535 177 S HA 0.326 4.796 4.470 0.000 0.000 0.214 177 S C -0.029 174.525 174.600 -0.076 0.000 0.980 177 S CA -0.263 57.889 58.200 -0.081 0.000 0.907 177 S CB -0.347 62.829 63.200 -0.040 0.000 0.790 177 S HN 0.623 nan 8.310 nan 0.000 0.510 178 N N 1.721 120.312 118.700 -0.183 0.000 2.546 178 N HA 0.314 5.054 4.740 0.000 0.000 0.238 178 N C 0.742 176.018 175.510 -0.390 0.000 0.984 178 N CA 0.027 52.882 53.050 -0.324 0.000 0.935 178 N CB 1.594 39.659 38.487 -0.703 0.000 1.122 178 N HN 0.156 nan 8.380 nan 0.000 0.510 179 A N 3.360 126.113 122.820 -0.111 0.000 2.009 179 A HA -0.180 4.141 4.320 0.000 0.000 0.222 179 A C 1.869 179.332 177.584 -0.203 0.000 1.175 179 A CA 1.287 53.320 52.037 -0.007 0.000 0.651 179 A CB -0.696 18.450 19.000 0.243 0.000 0.815 179 A HN 0.891 nan 8.150 nan 0.000 0.459 180 W N -0.633 120.570 121.300 -0.162 0.000 2.418 180 W HA -0.076 4.584 4.660 -0.000 0.000 0.292 180 W C 1.190 177.532 176.519 -0.295 0.000 1.213 180 W CA 1.033 57.998 57.345 -0.634 0.000 1.283 180 W CB -1.030 28.271 29.460 -0.266 0.000 1.119 180 W HN 0.375 nan 8.180 nan 0.000 0.542 181 D N 1.761 121.719 120.400 -0.735 0.000 2.144 181 D HA -0.136 4.504 4.640 0.000 0.000 0.200 181 D C 2.245 178.479 176.300 -0.109 0.000 0.978 181 D CA 1.454 55.234 54.000 -0.368 0.000 0.833 181 D CB -0.322 40.108 40.800 -0.617 0.000 0.961 181 D HN 0.156 nan 8.370 nan 0.000 0.470 182 L N -0.473 120.659 121.223 -0.151 0.000 2.156 182 L HA 0.102 4.443 4.340 0.000 0.000 0.208 182 L C 2.554 179.321 176.870 -0.172 0.000 1.095 182 L CA 1.151 55.957 54.840 -0.057 0.000 0.770 182 L CB -0.444 41.594 42.059 -0.035 0.000 0.914 182 L HN 0.072 nan 8.230 nan 0.000 0.439 183 G N -0.296 108.340 108.800 -0.273 0.000 2.404 183 G HA2 -0.150 3.810 3.960 0.000 0.000 0.215 183 G HA3 -0.150 3.810 3.960 0.000 0.000 0.215 183 G C 1.651 176.466 174.900 -0.142 0.000 1.174 183 G CA 0.645 45.575 45.100 -0.284 0.000 0.780 183 G HN 0.444 nan 8.290 nan 0.000 0.537 184 G N 1.128 109.851 108.800 -0.129 0.000 2.440 184 G HA2 0.019 3.979 3.960 0.000 0.000 0.218 184 G HA3 0.019 3.979 3.960 0.000 0.000 0.218 184 G C 2.030 176.636 174.900 -0.489 0.000 1.154 184 G CA 1.632 46.709 45.100 -0.037 0.000 0.767 184 G HN 0.647 nan 8.290 nan 0.000 0.552 185 A N 0.725 122.990 122.820 -0.925 0.000 1.897 185 A HA 0.232 4.552 4.320 0.000 0.000 0.215 185 A C 2.697 179.920 177.584 -0.602 0.000 1.181 185 A CA 1.968 53.144 52.037 -1.435 0.000 0.620 185 A CB -0.977 17.151 19.000 -1.454 0.000 0.821 185 A HN 0.501 nan 8.150 nan 0.000 0.443 186 G N -0.328 108.296 108.800 -0.294 0.000 2.404 186 G HA2 -0.253 3.707 3.960 0.000 0.000 0.215 186 G HA3 -0.253 3.707 3.960 0.000 0.000 0.215 186 G C 1.651 176.506 174.900 -0.074 0.000 1.174 186 G CA 1.149 46.180 45.100 -0.114 0.000 0.780 186 G HN 0.548 nan 8.290 nan 0.000 0.537 187 K N -0.485 119.896 120.400 -0.031 0.000 2.103 187 K HA -0.127 4.193 4.320 0.000 0.000 0.207 187 K C 2.154 178.756 176.600 0.003 0.000 1.048 187 K CA 1.194 57.514 56.287 0.055 0.000 0.930 187 K CB -0.314 32.285 32.500 0.165 0.000 0.716 187 K HN 0.275 nan 8.250 nan 0.000 0.444 188 F N -0.180 119.632 119.950 -0.230 0.000 2.134 188 F HA -0.102 4.425 4.527 0.000 0.000 0.299 188 F C 1.422 177.064 175.800 -0.263 0.000 1.097 188 F CA 2.213 60.047 58.000 -0.277 0.000 1.264 188 F CB 0.091 38.790 39.000 -0.501 0.000 1.001 188 F HN 0.272 nan 8.300 nan 0.000 0.479 189 G N -2.118 106.534 108.800 -0.248 0.000 2.902 189 G HA2 -0.090 3.870 3.960 0.000 0.000 0.215 189 G HA3 -0.090 3.870 3.960 0.000 0.000 0.215 189 G C 0.057 175.011 174.900 0.090 0.000 0.976 189 G CA -0.360 44.623 45.100 -0.195 0.000 0.794 189 G HN 0.080 nan 8.290 nan 0.000 0.557 190 F N 2.588 122.549 119.950 0.017 0.000 2.496 190 F HA 0.359 4.886 4.527 0.000 0.000 0.344 190 F C 0.964 176.761 175.800 -0.005 0.000 1.155 190 F CA -1.323 56.688 58.000 0.018 0.000 1.302 190 F CB 0.298 39.284 39.000 -0.023 0.000 1.159 190 F HN -0.045 nan 8.300 nan 0.000 0.595 191 N N 1.273 120.095 118.700 0.204 0.000 2.442 191 N HA 0.100 4.840 4.740 0.000 0.000 0.265 191 N C -0.159 175.421 175.510 0.116 0.000 1.138 191 N CA 0.067 53.180 53.050 0.105 0.000 0.956 191 N CB 0.859 39.381 38.487 0.059 0.000 1.067 191 N HN 0.529 nan 8.380 nan 0.000 0.474 192 T N -1.517 113.092 114.554 0.091 0.000 2.794 192 T HA 0.536 4.886 4.350 0.000 0.000 0.280 192 T C -0.092 174.634 174.700 0.043 0.000 0.987 192 T CA -0.758 61.403 62.100 0.102 0.000 0.993 192 T CB 1.347 70.267 68.868 0.088 0.000 0.939 192 T HN 0.059 nan 8.240 nan 0.000 0.449 193 V N 3.339 123.255 119.914 0.003 0.000 2.531 193 V HA 0.575 4.695 4.120 0.000 0.000 0.301 193 V C 0.081 176.139 176.094 -0.061 0.000 1.034 193 V CA -1.067 61.224 62.300 -0.016 0.000 0.865 193 V CB 1.665 33.450 31.823 -0.064 0.000 0.995 193 V HN 1.014 nan 8.190 nan 0.000 0.424 194 R N 5.470 125.950 120.500 -0.034 0.000 2.265 194 R HA 0.531 4.871 4.340 0.000 0.000 0.319 194 R C -0.852 175.415 176.300 -0.055 0.000 1.006 194 R CA -0.585 55.483 56.100 -0.052 0.000 0.880 194 R CB 0.881 31.163 30.300 -0.029 0.000 1.077 194 R HN 0.574 nan 8.270 nan 0.000 0.454 195 I N 4.755 125.277 120.570 -0.080 0.000 2.291 195 I HA 0.126 4.296 4.170 0.000 0.000 0.292 195 I C -0.231 175.841 176.117 -0.074 0.000 1.064 195 I CA -0.237 61.012 61.300 -0.084 0.000 1.269 195 I CB 0.510 38.438 38.000 -0.120 0.000 1.418 195 I HN 0.651 nan 8.210 nan 0.000 0.485 196 N N 6.819 125.488 118.700 -0.051 0.000 2.800 196 N HA 0.256 4.997 4.740 0.000 0.000 0.240 196 N C 1.004 176.494 175.510 -0.033 0.000 1.096 196 N CA -0.327 52.705 53.050 -0.030 0.000 0.877 196 N CB 0.785 39.266 38.487 -0.010 0.000 1.138 196 N HN 0.407 nan 8.380 nan 0.000 0.509 197 R N 0.909 121.378 120.500 -0.051 0.000 2.092 197 R HA -0.017 4.323 4.340 0.000 0.000 0.231 197 R C 0.916 177.204 176.300 -0.020 0.000 1.119 197 R CA 1.372 57.442 56.100 -0.051 0.000 0.970 197 R CB 0.275 30.524 30.300 -0.084 0.000 0.864 197 R HN 0.552 nan 8.270 nan 0.000 0.440 198 Q N -0.951 118.848 119.800 -0.003 0.000 2.282 198 Q HA 0.160 4.500 4.340 0.000 0.000 0.206 198 Q C 0.254 176.263 176.000 0.013 0.000 0.878 198 Q CA 0.346 56.153 55.803 0.007 0.000 0.944 198 Q CB 1.587 30.336 28.738 0.018 0.000 1.100 198 Q HN 0.513 nan 8.270 nan 0.000 0.509 199 G N 2.015 110.822 108.800 0.013 0.000 2.204 199 G HA2 -0.224 3.736 3.960 0.000 0.000 0.244 199 G HA3 -0.224 3.736 3.960 0.000 0.000 0.244 199 G C -0.551 174.363 174.900 0.024 0.000 1.062 199 G CA -0.094 45.014 45.100 0.015 0.000 0.798 199 G HN 0.352 nan 8.290 nan 0.000 0.496 200 N N 1.269 119.989 118.700 0.033 0.000 2.444 200 N HA 0.530 5.270 4.740 0.000 0.000 0.255 200 N C -1.741 173.791 175.510 0.038 0.000 1.255 200 N CA -0.772 52.304 53.050 0.043 0.000 0.933 200 N CB 0.686 39.211 38.487 0.064 0.000 1.143 200 N HN 0.238 nan 8.380 nan 0.000 0.453 201 P HA 0.164 nan 4.420 nan 0.000 0.272 201 P C -2.474 174.844 177.300 0.030 0.000 1.230 201 P CA -0.922 62.194 63.100 0.027 0.000 0.788 201 P CB -0.319 31.396 31.700 0.024 0.000 0.949 202 P HA 0.287 nan 4.420 nan 0.000 0.274 202 P C -0.600 176.703 177.300 0.004 0.000 1.231 202 P CA 0.049 63.158 63.100 0.015 0.000 0.790 202 P CB 1.252 32.951 31.700 -0.000 0.000 0.951 203 E N -0.187 120.023 120.200 0.015 0.000 2.429 203 E HA 0.336 4.686 4.350 0.000 0.000 0.276 203 E C -1.224 175.362 176.600 -0.023 0.000 0.953 203 E CA -0.839 55.527 56.400 -0.055 0.000 0.787 203 E CB 1.001 30.685 29.700 -0.026 0.000 1.307 203 E HN 0.305 nan 8.360 nan 0.000 0.458 204 Y N 0.318 120.527 120.300 -0.152 0.000 3.178 204 Y HA -0.215 4.336 4.550 0.000 0.000 0.200 204 Y C 0.900 176.444 175.900 -0.594 0.000 1.427 204 Y CA 0.284 58.093 58.100 -0.486 0.000 1.250 204 Y CB -1.581 36.601 38.460 -0.464 0.000 1.421 204 Y HN 0.579 nan 8.280 nan 0.000 0.506 205 E N 0.114 120.163 120.200 -0.250 0.000 2.338 205 E HA -0.149 4.201 4.350 0.000 0.000 0.197 205 E C 1.770 178.301 176.600 -0.116 0.000 1.007 205 E CA 1.475 57.795 56.400 -0.133 0.000 0.849 205 E CB -0.364 29.317 29.700 -0.032 0.000 0.774 205 E HN 0.840 nan 8.360 nan 0.000 0.506 206 F N 0.313 120.298 119.950 0.058 0.000 2.502 206 F HA 0.253 4.780 4.527 -0.000 0.000 0.298 206 F C 1.164 176.989 175.800 0.041 0.000 1.111 206 F CA 0.183 58.209 58.000 0.043 0.000 1.445 206 F CB -0.133 38.894 39.000 0.046 0.000 1.081 206 F HN -0.156 nan 8.300 nan 0.000 0.558 207 A N 2.558 125.199 122.820 -0.299 0.000 3.047 207 A HA 0.469 4.789 4.320 0.000 0.000 0.337 207 A C -2.436 175.073 177.584 -0.124 0.000 1.143 207 A CA -1.553 50.415 52.037 -0.115 0.000 0.905 207 A CB -0.833 18.087 19.000 -0.133 0.000 1.088 207 A HN 0.049 nan 8.150 nan 0.000 0.488 208 P HA 0.105 nan 4.420 nan 0.000 0.267 208 P C -0.059 177.204 177.300 -0.062 0.000 1.200 208 P CA 0.240 63.301 63.100 -0.064 0.000 0.772 208 P CB 0.724 32.398 31.700 -0.042 0.000 0.855 209 L N 2.899 124.085 121.223 -0.062 0.000 2.439 209 L HA 0.081 4.421 4.340 0.000 0.000 0.269 209 L C 1.951 178.764 176.870 -0.095 0.000 1.179 209 L CA -0.181 54.626 54.840 -0.056 0.000 0.828 209 L CB 0.229 42.264 42.059 -0.040 0.000 1.106 209 L HN 0.371 nan 8.230 nan 0.000 0.467 210 K N 0.935 121.276 120.400 -0.099 0.000 2.116 210 K HA 0.103 4.423 4.320 0.000 0.000 0.203 210 K C 0.178 176.473 176.600 -0.508 0.000 1.052 210 K CA 1.043 57.184 56.287 -0.243 0.000 0.952 210 K CB 0.187 32.626 32.500 -0.103 0.000 0.729 210 K HN 0.542 nan 8.250 nan 0.000 0.446 211 H N -1.067 117.987 119.070 -0.028 0.000 3.068 211 H HA 0.194 4.750 4.556 0.000 0.000 0.342 211 H C -1.195 174.112 175.328 -0.034 0.000 1.284 211 H CA -0.599 55.432 56.048 -0.030 0.000 1.181 211 H CB 1.733 31.475 29.762 -0.035 0.000 1.898 211 H HN -0.087 nan 8.280 nan 0.000 0.540 212 Q N 1.719 121.579 119.800 0.101 0.000 2.342 212 Q HA 0.617 4.957 4.340 0.000 0.000 0.267 212 Q C -1.109 174.911 176.000 0.034 0.000 1.038 212 Q CA -0.856 54.972 55.803 0.042 0.000 0.832 212 Q CB 2.279 31.029 28.738 0.020 0.000 1.323 212 Q HN 0.499 nan 8.270 nan 0.000 0.448 213 V N 0.589 120.505 119.914 0.003 0.000 3.167 213 V HA 0.600 4.720 4.120 0.000 0.000 0.310 213 V C -0.629 175.452 176.094 -0.021 0.000 1.207 213 V CA -0.714 61.580 62.300 -0.009 0.000 1.059 213 V CB 2.001 33.812 31.823 -0.020 0.000 1.079 213 V HN 0.989 nan 8.190 nan 0.000 0.446 214 N N 0.220 118.907 118.700 -0.022 0.000 2.235 214 N HA 0.340 5.081 4.740 0.000 0.000 0.231 214 N C -0.309 175.173 175.510 -0.048 0.000 1.177 214 N CA 0.471 53.502 53.050 -0.032 0.000 0.874 214 N CB 0.858 39.334 38.487 -0.019 0.000 1.097 214 N HN 1.111 nan 8.380 nan 0.000 0.518 215 S N -0.529 115.142 115.700 -0.049 0.000 2.578 215 S HA 0.289 4.759 4.470 0.000 0.000 0.285 215 S C 0.353 174.934 174.600 -0.033 0.000 1.126 215 S CA -0.731 57.439 58.200 -0.051 0.000 0.878 215 S CB 0.077 63.265 63.200 -0.020 0.000 1.091 215 S HN 0.009 nan 8.310 nan 0.000 0.450 216 L N 3.171 124.370 121.223 -0.040 0.000 2.079 216 L HA -0.088 4.252 4.340 0.000 0.000 0.210 216 L C 2.872 179.766 176.870 0.040 0.000 1.081 216 L CA 1.947 56.791 54.840 0.007 0.000 0.752 216 L CB -0.671 41.381 42.059 -0.012 0.000 0.896 216 L HN 0.914 nan 8.230 nan 0.000 0.433 217 S N -0.721 114.996 115.700 0.030 0.000 2.419 217 S HA -0.176 4.294 4.470 0.000 0.000 0.233 217 S C 1.660 176.322 174.600 0.103 0.000 1.016 217 S CA 1.011 59.248 58.200 0.061 0.000 0.974 217 S CB -0.326 62.899 63.200 0.041 0.000 0.786 217 S HN 0.461 nan 8.310 nan 0.000 0.492 218 E N 1.202 121.437 120.200 0.059 0.000 2.418 218 E HA 0.101 4.451 4.350 0.000 0.000 0.197 218 E C 1.896 178.522 176.600 0.042 0.000 1.026 218 E CA 0.306 56.732 56.400 0.042 0.000 0.862 218 E CB -0.349 29.354 29.700 0.005 0.000 0.799 218 E HN 0.566 nan 8.360 nan 0.000 0.518 219 L N 0.181 121.447 121.223 0.071 0.000 2.191 219 L HA -0.128 4.212 4.340 0.000 0.000 0.212 219 L C 2.369 179.325 176.870 0.144 0.000 1.103 219 L CA 1.029 55.911 54.840 0.070 0.000 0.769 219 L CB -0.346 41.781 42.059 0.113 0.000 0.908 219 L HN 0.345 nan 8.230 nan 0.000 0.438 220 W N 2.265 123.553 121.300 -0.020 0.000 2.379 220 W HA -0.136 4.525 4.660 0.000 0.000 0.307 220 W C -0.682 175.832 176.519 -0.008 0.000 1.200 220 W CA 0.851 58.195 57.345 -0.002 0.000 1.297 220 W CB -1.041 28.422 29.460 0.005 0.000 1.140 220 W HN 0.091 nan 8.180 nan 0.000 0.507 221 P HA -0.209 nan 4.420 nan 0.000 0.218 221 P C 1.737 178.887 177.300 -0.250 0.000 1.148 221 P CA 1.337 64.271 63.100 -0.276 0.000 0.822 221 P CB -0.454 31.164 31.700 -0.137 0.000 0.784 222 L N -1.515 119.602 121.223 -0.178 0.000 2.141 222 L HA -0.047 4.293 4.340 0.000 0.000 0.209 222 L C 1.768 178.533 176.870 -0.175 0.000 1.094 222 L CA 1.907 56.620 54.840 -0.213 0.000 0.763 222 L CB -0.915 41.008 42.059 -0.227 0.000 0.908 222 L HN -0.069 nan 8.230 nan 0.000 0.437 223 L N -1.431 119.711 121.223 -0.136 0.000 2.920 223 L HA 0.406 4.746 4.340 0.000 0.000 0.257 223 L C 0.909 177.759 176.870 -0.034 0.000 1.150 223 L CA -0.062 54.761 54.840 -0.029 0.000 0.959 223 L CB -0.098 41.954 42.059 -0.012 0.000 1.321 223 L HN 0.060 nan 8.230 nan 0.000 0.555 224 A N 1.178 123.733 122.820 -0.442 0.000 2.498 224 A HA 0.263 4.583 4.320 0.000 0.000 0.239 224 A C 0.053 177.461 177.584 -0.292 0.000 1.068 224 A CA 0.368 51.968 52.037 -0.730 0.000 0.766 224 A CB 0.134 18.163 19.000 -1.619 0.000 1.003 224 A HN 0.183 nan 8.150 nan 0.000 0.497 225 K N 1.933 122.233 120.400 -0.167 0.000 2.123 225 K HA 0.246 4.566 4.320 0.000 0.000 0.259 225 K C 0.040 176.584 176.600 -0.092 0.000 0.960 225 K CA -0.875 55.348 56.287 -0.107 0.000 0.872 225 K CB 0.766 33.193 32.500 -0.122 0.000 1.079 225 K HN 0.786 nan 8.250 nan 0.000 0.440 226 N N 0.000 118.655 118.700 -0.075 0.000 1.763 226 N HA 0.000 4.740 4.740 0.000 0.000 0.220 226 N CA 0.000 53.018 53.050 -0.053 0.000 0.885 226 N CB 0.000 38.461 38.487 -0.044 0.000 1.341 226 N HN 0.000 nan 8.380 nan 0.000 0.667