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 2rc7_1_A DATA FIRST_RESID 4 DATA SEQUENCE KLHLRVVTLI EHPFVFTREV DDEGLcPAGQ LCLDPMTNDS SMLDRLFSSL DATA SEQUENCE HSSNDTVPIK FKKcCYGYCI DLLEQLAEDM NFDFDLYIVG DGKYGAWKNG DATA SEQUENCE HWTGLVGDLL SGTANMAVTS FSINTARSQV IDFTSPFFST SLGILVRTRG DATA SEQUENCE TELSGIHDPK LHHPSQGFRF GTVRESSAED YVRQSFPEMH EYMRRYNVPA DATA SEQUENCE TPDGVQYLKN DPEKLDAFIM DKALLDYEVS IDADCKLLTV GKPFAIEGYG DATA SEQUENCE IGLPPNSPLT SNISELISQY KSHGFMDVLH DKWY 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.671 176.600 0.118 0.000 0.988 4 K CA 0.000 56.341 56.287 0.090 0.000 0.838 4 K CB 0.000 32.544 32.500 0.073 0.000 1.064 5 L N 2.929 124.242 121.223 0.150 0.000 2.452 5 L HA 0.319 4.660 4.340 0.001 0.000 0.267 5 L C 0.162 177.151 176.870 0.197 0.000 1.188 5 L CA -0.474 54.451 54.840 0.142 0.000 0.821 5 L CB 0.490 42.607 42.059 0.097 0.000 1.102 5 L HN 0.619 nan 8.230 nan 0.000 0.470 6 H N 2.150 121.255 119.070 0.058 0.000 2.505 6 H HA 0.606 5.162 4.556 0.000 0.000 0.338 6 H C -1.223 174.111 175.328 0.009 0.000 1.057 6 H CA -0.451 55.633 56.048 0.061 0.000 1.202 6 H CB 1.101 30.880 29.762 0.029 0.000 1.466 6 H HN 0.340 nan 8.280 nan 0.000 0.499 7 L N 4.974 125.988 121.223 -0.349 0.000 2.365 7 L HA 0.497 4.838 4.340 0.001 0.000 0.273 7 L C -0.165 176.566 176.870 -0.232 0.000 1.000 7 L CA -0.941 53.742 54.840 -0.260 0.000 0.819 7 L CB 2.113 43.930 42.059 -0.404 0.000 1.284 7 L HN 0.519 nan 8.230 nan 0.000 0.418 8 R N 2.106 122.548 120.500 -0.097 0.000 2.221 8 R HA 0.581 4.922 4.340 0.001 0.000 0.327 8 R C -1.331 174.982 176.300 0.022 0.000 1.033 8 R CA -0.409 55.672 56.100 -0.033 0.000 0.887 8 R CB 1.214 31.535 30.300 0.036 0.000 1.057 8 R HN 0.440 nan 8.270 nan 0.000 0.455 9 V N 5.692 125.622 119.914 0.027 0.000 2.417 9 V HA 0.302 4.422 4.120 0.001 0.000 0.291 9 V C -0.297 175.699 176.094 -0.163 0.000 1.024 9 V CA -0.780 61.481 62.300 -0.066 0.000 0.861 9 V CB 1.559 33.299 31.823 -0.140 0.000 0.985 9 V HN 0.564 nan 8.190 nan 0.000 0.436 10 V N 4.827 124.551 119.914 -0.317 0.000 2.539 10 V HA 0.770 4.891 4.120 0.001 0.000 0.292 10 V C 0.146 175.966 176.094 -0.457 0.000 1.045 10 V CA 0.448 62.324 62.300 -0.707 0.000 0.945 10 V CB 2.039 33.441 31.823 -0.701 0.000 0.993 10 V HN 1.063 nan 8.190 nan 0.000 0.464 11 T N 5.437 119.713 114.554 -0.464 0.000 2.804 11 T HA 0.661 5.012 4.350 0.001 0.000 0.290 11 T C -1.581 172.912 174.700 -0.345 0.000 1.099 11 T CA -0.568 61.334 62.100 -0.330 0.000 1.011 11 T CB 1.517 70.251 68.868 -0.224 0.000 1.291 11 T HN 0.805 nan 8.240 nan 0.000 0.523 12 L N 2.242 123.272 121.223 -0.321 0.000 2.493 12 L HA 0.580 4.921 4.340 0.001 0.000 0.265 12 L C -1.306 175.388 176.870 -0.294 0.000 0.954 12 L CA -1.041 53.578 54.840 -0.368 0.000 0.844 12 L CB 1.513 43.216 42.059 -0.592 0.000 1.302 12 L HN 0.534 nan 8.230 nan 0.000 0.405 13 I N 3.657 124.078 120.570 -0.248 0.000 2.505 13 I HA 0.289 4.460 4.170 0.001 0.000 0.287 13 I C -0.039 175.929 176.117 -0.247 0.000 1.104 13 I CA 0.308 61.482 61.300 -0.209 0.000 1.387 13 I CB 0.401 38.313 38.000 -0.147 0.000 1.404 13 I HN 0.588 nan 8.210 nan 0.000 0.528 14 E N 5.562 125.617 120.200 -0.242 0.000 2.334 14 E HA 0.309 4.660 4.350 0.001 0.000 0.280 14 E C -1.020 175.416 176.600 -0.273 0.000 0.899 14 E CA -0.467 55.799 56.400 -0.222 0.000 0.813 14 E CB 0.890 30.547 29.700 -0.071 0.000 1.318 14 E HN 0.555 nan 8.360 nan 0.000 0.399 15 H N 4.559 123.308 119.070 -0.535 0.000 2.732 15 H HA 0.194 4.751 4.556 0.001 0.000 0.351 15 H C -1.631 173.202 175.328 -0.824 0.000 1.090 15 H CA -1.867 53.592 56.048 -0.982 0.000 1.431 15 H CB 1.007 30.290 29.762 -0.799 0.000 1.447 15 H HN 0.357 nan 8.280 nan 0.000 0.582 16 P HA 0.041 nan 4.420 nan 0.000 0.259 16 P C 0.091 176.757 177.300 -1.057 0.000 1.530 16 P CA 0.181 62.509 63.100 -1.287 0.000 1.022 16 P CB -0.050 30.866 31.700 -1.307 0.000 1.514 17 F N -0.034 119.532 119.950 -0.640 0.000 2.270 17 F HA 0.035 4.563 4.527 0.000 0.000 0.295 17 F C 1.189 176.728 175.800 -0.435 0.000 1.087 17 F CA 0.959 58.688 58.000 -0.453 0.000 1.365 17 F CB 0.172 38.952 39.000 -0.365 0.000 1.056 17 F HN -0.275 nan 8.300 nan 0.000 0.506 18 V N -0.182 119.519 119.914 -0.355 0.000 2.711 18 V HA 0.310 4.431 4.120 0.001 0.000 0.304 18 V C -1.058 174.766 176.094 -0.450 0.000 1.097 18 V CA -1.010 61.091 62.300 -0.331 0.000 0.906 18 V CB 1.981 33.683 31.823 -0.202 0.000 1.015 18 V HN -0.157 nan 8.190 nan 0.000 0.427 19 F N 1.534 121.118 119.950 -0.610 0.000 2.598 19 F HA 0.863 5.390 4.527 0.001 0.000 0.327 19 F C 0.579 176.078 175.800 -0.503 0.000 1.057 19 F CA -0.620 56.998 58.000 -0.637 0.000 0.957 19 F CB 2.426 40.587 39.000 -1.399 0.000 1.278 19 F HN 0.546 nan 8.300 nan 0.000 0.484 20 T N -0.748 113.818 114.554 0.019 0.000 2.916 20 T HA 0.893 5.244 4.350 0.001 0.000 0.292 20 T C -0.814 174.030 174.700 0.241 0.000 1.055 20 T CA -1.014 61.154 62.100 0.114 0.000 1.009 20 T CB 2.600 71.523 68.868 0.092 0.000 1.118 20 T HN 0.902 nan 8.240 nan 0.000 0.497 21 R N 0.019 120.675 120.500 0.260 0.000 2.795 21 R HA 0.661 5.002 4.340 0.001 0.000 0.268 21 R C -1.137 175.250 176.300 0.144 0.000 1.041 21 R CA -1.085 55.141 56.100 0.209 0.000 0.927 21 R CB 0.883 31.317 30.300 0.224 0.000 1.235 21 R HN 0.449 nan 8.270 nan 0.000 0.463 22 E N 0.830 121.092 120.200 0.103 0.000 2.392 22 E HA 0.148 4.498 4.350 0.001 0.000 0.259 22 E C -0.001 176.643 176.600 0.074 0.000 1.108 22 E CA -0.417 56.030 56.400 0.079 0.000 0.916 22 E CB 0.970 30.704 29.700 0.057 0.000 0.989 22 E HN 0.343 nan 8.360 nan 0.000 0.432 23 V N 2.394 122.348 119.914 0.066 0.000 2.811 23 V HA -0.041 4.079 4.120 0.001 0.000 0.302 23 V C 0.673 176.791 176.094 0.040 0.000 1.063 23 V CA -0.457 61.878 62.300 0.059 0.000 1.088 23 V CB 0.765 32.624 31.823 0.059 0.000 0.982 23 V HN 0.686 nan 8.190 nan 0.000 0.485 24 D N 2.127 122.547 120.400 0.034 0.000 2.393 24 D HA 0.005 4.646 4.640 0.001 0.000 0.246 24 D C 0.753 177.065 176.300 0.019 0.000 1.275 24 D CA -0.355 53.657 54.000 0.021 0.000 0.979 24 D CB 0.345 41.153 40.800 0.014 0.000 1.101 24 D HN 0.419 nan 8.370 nan 0.000 0.505 25 D N -0.889 119.519 120.400 0.012 0.000 2.116 25 D HA -0.150 4.490 4.640 0.001 0.000 0.193 25 D C 0.733 177.041 176.300 0.012 0.000 0.998 25 D CA 1.286 55.292 54.000 0.010 0.000 0.836 25 D CB -0.117 40.686 40.800 0.006 0.000 0.951 25 D HN 0.443 nan 8.370 nan 0.000 0.449 26 E N -0.750 119.458 120.200 0.013 0.000 2.304 26 E HA 0.347 4.698 4.350 0.001 0.000 0.212 26 E C 0.965 177.578 176.600 0.022 0.000 1.185 26 E CA 0.117 56.527 56.400 0.015 0.000 1.326 26 E CB -0.164 29.544 29.700 0.013 0.000 1.283 26 E HN 0.260 nan 8.360 nan 0.000 0.440 27 G N 0.518 109.333 108.800 0.025 0.000 2.200 27 G HA2 -0.330 3.630 3.960 0.001 0.000 0.267 27 G HA3 -0.330 3.630 3.960 0.001 0.000 0.267 27 G C 0.269 175.196 174.900 0.045 0.000 0.993 27 G CA 1.212 46.332 45.100 0.034 0.000 0.701 27 G HN 0.384 nan 8.290 nan 0.000 0.524 28 L N -3.245 118.002 121.223 0.040 0.000 2.299 28 L HA 0.939 5.280 4.340 0.001 0.000 0.268 28 L C 0.229 177.129 176.870 0.050 0.000 1.012 28 L CA -1.276 53.592 54.840 0.047 0.000 0.816 28 L CB 1.634 43.716 42.059 0.038 0.000 1.355 28 L HN 0.096 nan 8.230 nan 0.000 0.457 29 c N 0.493 119.127 118.600 0.056 0.000 3.335 29 c HA 0.396 4.967 4.570 0.001 0.000 0.217 29 c C -1.509 172.610 174.090 0.048 0.000 1.330 29 c CA -0.374 55.993 56.329 0.062 0.000 1.470 29 c CB -0.131 42.438 42.510 0.099 0.000 1.806 29 c HN 0.750 nan 8.230 nan 0.000 0.468 30 P HA -0.102 nan 4.420 nan 0.000 0.218 30 P C 1.031 178.340 177.300 0.014 0.000 1.146 30 P CA 1.398 64.506 63.100 0.014 0.000 0.813 30 P CB 0.286 31.983 31.700 -0.004 0.000 0.778 31 A N -1.708 121.115 122.820 0.005 0.000 2.631 31 A HA 0.627 4.947 4.320 0.001 0.000 0.294 31 A C 0.751 178.377 177.584 0.070 0.000 1.156 31 A CA 0.310 52.350 52.037 0.005 0.000 0.963 31 A CB 0.055 19.008 19.000 -0.079 0.000 1.202 31 A HN 0.278 nan 8.150 nan 0.000 0.523 32 G N -1.072 107.796 108.800 0.115 0.000 2.664 32 G HA2 0.513 4.474 3.960 0.001 0.000 0.303 32 G HA3 0.513 4.474 3.960 0.001 0.000 0.303 32 G C -1.886 173.123 174.900 0.182 0.000 1.243 32 G CA -0.286 44.933 45.100 0.198 0.000 0.826 32 G HN 0.011 nan 8.290 nan 0.000 0.498 33 Q N 0.034 119.960 119.800 0.210 0.000 2.337 33 Q HA 0.433 4.773 4.340 0.001 0.000 0.270 33 Q C -0.959 175.164 176.000 0.204 0.000 1.043 33 Q CA -0.822 55.112 55.803 0.218 0.000 0.794 33 Q CB 2.634 31.560 28.738 0.314 0.000 1.281 33 Q HN 0.515 nan 8.270 nan 0.000 0.446 34 L N 3.379 124.709 121.223 0.177 0.000 2.525 34 L HA 0.135 4.475 4.340 0.001 0.000 0.278 34 L C -0.276 176.734 176.870 0.234 0.000 1.218 34 L CA 0.430 55.378 54.840 0.180 0.000 0.878 34 L CB 0.139 42.295 42.059 0.161 0.000 1.127 34 L HN 0.863 nan 8.230 nan 0.000 0.492 35 C N 4.315 123.747 119.300 0.220 0.000 3.239 35 C HA 0.608 5.068 4.460 0.001 0.000 0.329 35 C C -0.770 174.338 174.990 0.198 0.000 1.252 35 C CA -1.495 57.682 59.018 0.265 0.000 1.323 35 C CB 0.481 28.352 27.740 0.218 0.000 1.663 35 C HN 0.827 nan 8.230 nan 0.000 0.487 36 L N 1.755 123.101 121.223 0.204 0.000 2.334 36 L HA 0.544 4.884 4.340 0.001 0.000 0.275 36 L C -0.358 176.553 176.870 0.068 0.000 1.036 36 L CA 0.172 55.044 54.840 0.054 0.000 0.807 36 L CB 1.380 43.310 42.059 -0.215 0.000 1.231 36 L HN 0.811 nan 8.230 nan 0.000 0.438 37 D N 2.628 123.041 120.400 0.021 0.000 2.607 37 D HA 0.229 4.869 4.640 0.001 0.000 0.318 37 D C -1.902 174.280 176.300 -0.197 0.000 1.212 37 D CA -1.523 52.473 54.000 -0.007 0.000 0.861 37 D CB 0.985 41.822 40.800 0.062 0.000 1.064 37 D HN 0.172 nan 8.370 nan 0.000 0.500 38 P HA 0.113 nan 4.420 nan 0.000 0.251 38 P C 0.179 177.079 177.300 -0.668 0.000 1.223 38 P CA 0.075 62.580 63.100 -0.992 0.000 0.796 38 P CB -0.091 31.159 31.700 -0.750 0.000 1.068 39 M N -0.813 118.607 119.600 -0.299 0.000 2.298 39 M HA -0.143 4.338 4.480 0.001 0.000 0.196 39 M C -0.164 176.041 176.300 -0.157 0.000 0.531 39 M CA 0.829 56.031 55.300 -0.164 0.000 0.459 39 M CB -2.729 29.801 32.600 -0.116 0.000 1.279 39 M HN 0.068 nan 8.290 nan 0.000 0.915 40 T N -0.369 114.099 114.554 -0.144 0.000 2.894 40 T HA 0.672 5.023 4.350 0.001 0.000 0.309 40 T C 0.060 174.713 174.700 -0.078 0.000 1.208 40 T CA -0.208 61.817 62.100 -0.125 0.000 1.016 40 T CB 0.982 69.742 68.868 -0.181 0.000 1.192 40 T HN 0.507 nan 8.240 nan 0.000 0.491 41 N N 1.446 120.110 118.700 -0.060 0.000 2.235 41 N HA 0.171 4.911 4.740 0.001 0.000 0.231 41 N C -0.624 174.853 175.510 -0.056 0.000 1.177 41 N CA -0.436 52.595 53.050 -0.031 0.000 0.874 41 N CB 0.490 38.977 38.487 -0.000 0.000 1.097 41 N HN 0.461 nan 8.380 nan 0.000 0.518 42 D N 0.284 120.633 120.400 -0.085 0.000 2.347 42 D HA 0.106 4.747 4.640 0.001 0.000 0.235 42 D C 0.505 176.750 176.300 -0.092 0.000 1.149 42 D CA -0.079 53.877 54.000 -0.074 0.000 0.850 42 D CB 1.763 42.522 40.800 -0.069 0.000 1.061 42 D HN 0.072 nan 8.370 nan 0.000 0.487 43 S N 2.452 118.113 115.700 -0.065 0.000 2.382 43 S HA -0.145 4.325 4.470 0.001 0.000 0.228 43 S C 1.802 176.375 174.600 -0.045 0.000 1.027 43 S CA 1.472 59.636 58.200 -0.060 0.000 0.991 43 S CB 0.196 63.380 63.200 -0.026 0.000 0.823 43 S HN 0.509 nan 8.310 nan 0.000 0.469 44 S N 1.068 116.747 115.700 -0.036 0.000 2.368 44 S HA -0.086 4.385 4.470 0.001 0.000 0.225 44 S C 1.796 176.375 174.600 -0.036 0.000 1.030 44 S CA 1.560 59.745 58.200 -0.025 0.000 0.999 44 S CB -0.403 62.785 63.200 -0.020 0.000 0.844 44 S HN 0.554 nan 8.310 nan 0.000 0.459 45 M N 1.649 121.212 119.600 -0.061 0.000 2.117 45 M HA 0.043 4.524 4.480 0.001 0.000 0.262 45 M C 1.685 177.919 176.300 -0.110 0.000 1.065 45 M CA 1.447 56.699 55.300 -0.080 0.000 1.114 45 M CB -0.603 31.937 32.600 -0.100 0.000 1.361 45 M HN 0.229 nan 8.290 nan 0.000 0.408 46 L N -0.493 120.651 121.223 -0.131 0.000 2.046 46 L HA -0.241 4.100 4.340 0.001 0.000 0.208 46 L C 2.052 178.955 176.870 0.054 0.000 1.077 46 L CA 1.222 55.989 54.840 -0.122 0.000 0.747 46 L CB -1.136 40.822 42.059 -0.168 0.000 0.896 46 L HN 0.262 nan 8.230 nan 0.000 0.432 47 D N -0.134 120.299 120.400 0.056 0.000 2.116 47 D HA -0.230 4.411 4.640 0.001 0.000 0.193 47 D C 2.231 178.572 176.300 0.067 0.000 0.998 47 D CA 1.248 55.303 54.000 0.092 0.000 0.836 47 D CB -0.158 40.668 40.800 0.043 0.000 0.951 47 D HN 0.069 nan 8.370 nan 0.000 0.449 48 R N 0.614 121.120 120.500 0.011 0.000 2.073 48 R HA -0.028 4.312 4.340 0.001 0.000 0.234 48 R C 2.424 178.708 176.300 -0.028 0.000 1.134 48 R CA 0.934 57.031 56.100 -0.005 0.000 0.952 48 R CB -0.784 29.505 30.300 -0.018 0.000 0.850 48 R HN 0.195 nan 8.270 nan 0.000 0.433 49 L N -0.831 120.338 121.223 -0.090 0.000 2.017 49 L HA -0.126 4.215 4.340 0.001 0.000 0.208 49 L C 2.117 178.850 176.870 -0.227 0.000 1.073 49 L CA 1.249 55.979 54.840 -0.183 0.000 0.745 49 L CB -0.419 41.448 42.059 -0.321 0.000 0.894 49 L HN 0.151 nan 8.230 nan 0.000 0.432 50 F N -0.657 119.232 119.950 -0.102 0.000 2.234 50 F HA -0.195 4.333 4.527 0.001 0.000 0.299 50 F C 2.940 178.599 175.800 -0.236 0.000 1.087 50 F CA 1.429 59.308 58.000 -0.202 0.000 1.340 50 F CB -0.803 38.129 39.000 -0.113 0.000 1.031 50 F HN 0.022 nan 8.300 nan 0.000 0.500 51 S N -0.903 114.851 115.700 0.090 0.000 2.365 51 S HA -0.261 4.209 4.470 0.001 0.000 0.225 51 S C 2.485 177.110 174.600 0.042 0.000 1.039 51 S CA 1.905 60.153 58.200 0.079 0.000 1.033 51 S CB -0.738 62.498 63.200 0.059 0.000 0.887 51 S HN 0.349 nan 8.310 nan 0.000 0.447 52 S N 0.219 115.920 115.700 0.000 0.000 2.368 52 S HA -0.033 4.437 4.470 0.001 0.000 0.224 52 S C 1.816 176.409 174.600 -0.011 0.000 1.029 52 S CA 1.220 59.417 58.200 -0.004 0.000 0.988 52 S CB -0.622 62.567 63.200 -0.018 0.000 0.838 52 S HN 0.498 nan 8.310 nan 0.000 0.462 53 L N 1.535 122.717 121.223 -0.068 0.000 2.079 53 L HA -0.074 4.267 4.340 0.001 0.000 0.210 53 L C 2.023 178.898 176.870 0.008 0.000 1.081 53 L CA 1.971 56.770 54.840 -0.069 0.000 0.752 53 L CB -0.621 41.355 42.059 -0.138 0.000 0.896 53 L HN 0.396 nan 8.230 nan 0.000 0.433 54 H N -1.253 117.875 119.070 0.097 0.000 2.535 54 H HA 0.211 4.768 4.556 0.001 0.000 0.273 54 H C 1.424 176.776 175.328 0.041 0.000 0.983 54 H CA 0.544 56.635 56.048 0.071 0.000 1.238 54 H CB -0.413 29.388 29.762 0.065 0.000 1.412 54 H HN 0.480 nan 8.280 nan 0.000 0.562 55 S N -0.526 115.259 115.700 0.142 0.000 2.661 55 S HA 0.170 4.640 4.470 0.001 0.000 0.265 55 S C 1.405 176.041 174.600 0.060 0.000 1.225 55 S CA -0.428 57.822 58.200 0.084 0.000 0.986 55 S CB 1.522 64.757 63.200 0.059 0.000 1.008 55 S HN 0.062 nan 8.310 nan 0.000 0.565 56 S N 0.518 116.242 115.700 0.041 0.000 2.603 56 S HA 0.140 4.611 4.470 0.001 0.000 0.220 56 S C 0.680 175.293 174.600 0.022 0.000 0.967 56 S CA 0.113 58.331 58.200 0.029 0.000 0.920 56 S CB -0.692 62.521 63.200 0.022 0.000 0.773 56 S HN 0.734 nan 8.310 nan 0.000 0.529 57 N N 2.528 121.242 118.700 0.022 0.000 2.908 57 N HA 0.090 4.830 4.740 0.001 0.000 0.316 57 N C -1.334 174.183 175.510 0.012 0.000 1.619 57 N CA -0.294 52.765 53.050 0.014 0.000 1.045 57 N CB 0.083 38.577 38.487 0.011 0.000 1.357 57 N HN -0.003 nan 8.380 nan 0.000 0.501 58 D N 0.367 120.775 120.400 0.014 0.000 2.344 58 D HA 0.022 4.662 4.640 0.001 0.000 0.253 58 D C 0.297 176.595 176.300 -0.004 0.000 1.255 58 D CA 0.096 54.100 54.000 0.008 0.000 0.894 58 D CB 0.380 41.190 40.800 0.017 0.000 1.067 58 D HN 0.358 nan 8.370 nan 0.000 0.492 59 T N 0.624 115.172 114.554 -0.011 0.000 3.293 59 T HA 0.232 4.582 4.350 0.001 0.000 0.276 59 T C 0.309 174.990 174.700 -0.031 0.000 1.003 59 T CA -0.624 61.463 62.100 -0.021 0.000 0.916 59 T CB -0.366 68.491 68.868 -0.019 0.000 1.134 59 T HN 0.045 nan 8.240 nan 0.000 0.530 60 V N 3.384 123.281 119.914 -0.028 0.000 2.470 60 V HA 0.263 4.383 4.120 0.001 0.000 0.276 60 V C -1.966 174.079 176.094 -0.083 0.000 1.040 60 V CA -1.718 60.568 62.300 -0.024 0.000 1.008 60 V CB 0.303 32.124 31.823 -0.004 0.000 0.990 60 V HN 0.382 nan 8.190 nan 0.000 0.477 61 P HA 0.008 nan 4.420 nan 0.000 0.261 61 P C 1.196 178.338 177.300 -0.264 0.000 1.173 61 P CA 0.221 63.116 63.100 -0.342 0.000 0.760 61 P CB 0.327 31.556 31.700 -0.784 0.000 0.783 62 I N 2.706 123.173 120.570 -0.171 0.000 2.454 62 I HA -0.282 3.889 4.170 0.001 0.000 0.254 62 I C 1.689 177.758 176.117 -0.080 0.000 1.156 62 I CA 1.319 62.565 61.300 -0.089 0.000 1.433 62 I CB -0.905 37.061 38.000 -0.057 0.000 1.082 62 I HN 0.288 nan 8.210 nan 0.000 0.432 63 K N 0.849 121.144 120.400 -0.175 0.000 2.281 63 K HA -0.117 4.204 4.320 0.001 0.000 0.203 63 K C 1.345 177.997 176.600 0.087 0.000 1.046 63 K CA 1.440 57.668 56.287 -0.099 0.000 0.938 63 K CB -0.524 31.869 32.500 -0.177 0.000 0.737 63 K HN 0.309 nan 8.250 nan 0.000 0.458 64 F N 1.767 121.702 119.950 -0.025 0.000 2.776 64 F HA 0.265 4.793 4.527 0.001 0.000 0.300 64 F C 0.343 176.129 175.800 -0.023 0.000 1.116 64 F CA -0.399 57.581 58.000 -0.035 0.000 1.375 64 F CB -0.076 38.881 39.000 -0.072 0.000 1.109 64 F HN -0.157 nan 8.300 nan 0.000 0.585 65 K N 1.507 121.998 120.400 0.153 0.000 2.183 65 K HA 0.408 4.729 4.320 0.001 0.000 0.274 65 K C 0.071 176.733 176.600 0.103 0.000 1.009 65 K CA -0.496 55.855 56.287 0.107 0.000 0.888 65 K CB 1.461 34.002 32.500 0.069 0.000 1.078 65 K HN -0.220 nan 8.250 nan 0.000 0.459 66 K N 1.150 121.618 120.400 0.113 0.000 2.509 66 K HA 0.413 4.733 4.320 0.001 0.000 0.266 66 K C -1.051 175.629 176.600 0.133 0.000 0.987 66 K CA -0.716 55.641 56.287 0.117 0.000 0.868 66 K CB 1.911 34.480 32.500 0.114 0.000 1.421 66 K HN 0.572 nan 8.250 nan 0.000 0.444 67 c N 1.786 120.475 118.600 0.150 0.000 2.303 67 c HA 0.512 5.083 4.570 0.001 0.000 0.326 67 c C 0.805 175.031 174.090 0.226 0.000 1.285 67 c CA -0.898 55.540 56.329 0.181 0.000 1.675 67 c CB -0.523 42.091 42.510 0.173 0.000 2.289 67 c HN 0.833 nan 8.230 nan 0.000 0.512 68 C N 3.613 123.035 119.300 0.204 0.000 2.399 68 C HA 1.041 5.502 4.460 0.001 0.000 0.348 68 C C -0.626 174.498 174.990 0.223 0.000 1.183 68 C CA -0.661 58.444 59.018 0.145 0.000 2.023 68 C CB 0.231 28.007 27.740 0.061 0.000 2.361 68 C HN 0.969 nan 8.230 nan 0.000 0.521 69 Y N -0.911 119.421 120.300 0.052 0.000 2.788 69 Y HA 0.885 5.436 4.550 0.000 0.000 0.335 69 Y C -0.108 175.710 175.900 -0.138 0.000 1.287 69 Y CA -0.187 57.914 58.100 0.001 0.000 1.068 69 Y CB 0.618 39.102 38.460 0.040 0.000 1.340 69 Y HN 2.018 nan 8.280 nan 0.000 0.449 70 G N -0.531 108.052 108.800 -0.361 0.000 2.353 70 G HA2 -0.155 3.806 3.960 0.001 0.000 0.615 70 G HA3 -0.155 3.806 3.960 0.001 0.000 0.615 70 G C -0.591 173.686 174.900 -1.038 0.000 1.280 70 G CA -0.256 44.115 45.100 -1.214 0.000 1.000 70 G HN 1.384 nan 8.290 nan 0.000 0.516 71 Y N -0.197 119.249 120.300 -1.423 0.000 2.114 71 Y HA -0.172 4.379 4.550 0.002 0.000 0.282 71 Y C 3.094 178.865 175.900 -0.215 0.000 1.165 71 Y CA 3.085 60.799 58.100 -0.643 0.000 1.148 71 Y CB -0.266 37.901 38.460 -0.488 0.000 0.972 71 Y HN 0.567 nan 8.280 nan 0.000 0.504 72 C N -0.027 119.357 119.300 0.141 0.000 2.446 72 C HA -0.085 4.376 4.460 0.001 0.000 0.279 72 C C 2.526 177.498 174.990 -0.029 0.000 1.366 72 C CA 0.239 59.302 59.018 0.075 0.000 1.763 72 C CB -1.186 26.582 27.740 0.047 0.000 1.929 72 C HN 0.600 nan 8.230 nan 0.000 0.509 73 I N 1.156 121.697 120.570 -0.048 0.000 2.333 73 I HA -0.078 4.092 4.170 0.001 0.000 0.246 73 I C 2.085 178.237 176.117 0.058 0.000 1.106 73 I CA 1.549 62.847 61.300 -0.004 0.000 1.411 73 I CB -1.499 36.520 38.000 0.032 0.000 1.082 73 I HN 0.285 nan 8.210 nan 0.000 0.420 74 D N 0.943 121.396 120.400 0.088 0.000 2.123 74 D HA -0.188 4.453 4.640 0.001 0.000 0.196 74 D C 2.189 178.577 176.300 0.148 0.000 0.992 74 D CA 0.988 55.080 54.000 0.154 0.000 0.833 74 D CB -0.289 40.632 40.800 0.203 0.000 0.954 74 D HN 0.177 nan 8.370 nan 0.000 0.455 75 L N 0.559 121.821 121.223 0.065 0.000 2.017 75 L HA -0.108 4.233 4.340 0.001 0.000 0.208 75 L C 2.096 179.036 176.870 0.117 0.000 1.073 75 L CA 1.346 56.261 54.840 0.124 0.000 0.745 75 L CB -0.812 41.238 42.059 -0.015 0.000 0.894 75 L HN 0.028 nan 8.230 nan 0.000 0.432 76 L N -0.184 121.050 121.223 0.018 0.000 2.046 76 L HA -0.202 4.139 4.340 0.001 0.000 0.208 76 L C 2.363 179.217 176.870 -0.028 0.000 1.077 76 L CA 1.856 56.664 54.840 -0.053 0.000 0.747 76 L CB -0.812 41.106 42.059 -0.236 0.000 0.896 76 L HN 0.433 nan 8.230 nan 0.000 0.432 77 E N -1.030 119.202 120.200 0.054 0.000 2.110 77 E HA -0.298 4.053 4.350 0.001 0.000 0.193 77 E C 2.132 178.750 176.600 0.030 0.000 0.988 77 E CA 1.268 57.741 56.400 0.122 0.000 0.804 77 E CB -0.140 29.651 29.700 0.152 0.000 0.745 77 E HN 0.516 nan 8.360 nan 0.000 0.458 78 Q N 0.984 120.798 119.800 0.022 0.000 2.079 78 Q HA -0.095 4.245 4.340 0.001 0.000 0.200 78 Q C 2.013 178.012 176.000 -0.001 0.000 0.974 78 Q CA 1.197 56.947 55.803 -0.088 0.000 0.840 78 Q CB -0.152 28.386 28.738 -0.333 0.000 0.898 78 Q HN 0.275 nan 8.270 nan 0.000 0.430 79 L N -0.245 121.046 121.223 0.113 0.000 2.042 79 L HA -0.179 4.161 4.340 0.001 0.000 0.210 79 L C 2.379 179.096 176.870 -0.255 0.000 1.076 79 L CA 1.158 56.074 54.840 0.128 0.000 0.749 79 L CB -0.754 41.460 42.059 0.259 0.000 0.893 79 L HN 0.317 nan 8.230 nan 0.000 0.432 80 A N -0.249 122.244 122.820 -0.545 0.000 1.933 80 A HA -0.215 4.106 4.320 0.001 0.000 0.218 80 A C 2.162 179.406 177.584 -0.567 0.000 1.175 80 A CA 1.629 52.940 52.037 -1.209 0.000 0.628 80 A CB -0.383 18.286 19.000 -0.551 0.000 0.814 80 A HN 0.468 nan 8.150 nan 0.000 0.444 81 E N -0.171 119.873 120.200 -0.259 0.000 2.031 81 E HA -0.182 4.168 4.350 0.001 0.000 0.193 81 E C 1.434 177.963 176.600 -0.118 0.000 0.994 81 E CA 1.249 57.559 56.400 -0.150 0.000 0.800 81 E CB -0.247 29.392 29.700 -0.102 0.000 0.752 81 E HN 0.515 nan 8.360 nan 0.000 0.447 82 D N 0.042 120.395 120.400 -0.078 0.000 2.178 82 D HA -0.079 4.562 4.640 0.001 0.000 0.202 82 D C 1.661 177.959 176.300 -0.004 0.000 0.974 82 D CA 1.053 55.044 54.000 -0.015 0.000 0.841 82 D CB 0.047 40.888 40.800 0.068 0.000 0.953 82 D HN 0.180 nan 8.370 nan 0.000 0.478 83 M N -0.337 119.252 119.600 -0.018 0.000 2.428 83 M HA 0.034 4.514 4.480 0.001 0.000 0.239 83 M C -0.056 176.293 176.300 0.081 0.000 1.121 83 M CA -0.103 55.248 55.300 0.084 0.000 1.019 83 M CB 0.191 32.956 32.600 0.275 0.000 1.485 83 M HN -0.185 nan 8.290 nan 0.000 0.484 84 N N 1.758 120.433 118.700 -0.043 0.000 2.727 84 N HA -0.199 4.542 4.740 0.001 0.000 0.251 84 N C -1.301 174.263 175.510 0.089 0.000 1.040 84 N CA 0.509 53.551 53.050 -0.013 0.000 0.712 84 N CB -1.116 37.387 38.487 0.026 0.000 0.912 84 N HN 0.460 nan 8.380 nan 0.000 0.545 85 F N -1.480 118.508 119.950 0.064 0.000 2.579 85 F HA 0.802 5.330 4.527 0.001 0.000 0.324 85 F C 0.219 176.069 175.800 0.083 0.000 1.058 85 F CA -1.359 56.682 58.000 0.068 0.000 0.944 85 F CB 1.137 40.176 39.000 0.064 0.000 1.245 85 F HN -0.166 nan 8.300 nan 0.000 0.477 86 D N 0.980 121.582 120.400 0.337 0.000 2.326 86 D HA 0.549 5.189 4.640 0.001 0.000 0.251 86 D C -0.942 175.456 176.300 0.164 0.000 1.023 86 D CA 0.152 54.240 54.000 0.146 0.000 0.966 86 D CB 2.102 42.977 40.800 0.126 0.000 1.156 86 D HN 0.572 nan 8.370 nan 0.000 0.494 87 F N -1.685 118.230 119.950 -0.059 0.000 2.668 87 F HA 0.486 5.013 4.527 0.000 0.000 0.309 87 F C -1.230 174.459 175.800 -0.185 0.000 1.117 87 F CA -1.084 56.769 58.000 -0.246 0.000 0.951 87 F CB 1.328 40.340 39.000 0.018 0.000 1.323 87 F HN -0.123 nan 8.300 nan 0.000 0.451 88 D N 2.000 122.347 120.400 -0.089 0.000 2.248 88 D HA 0.556 5.196 4.640 0.001 0.000 0.246 88 D C -1.464 174.843 176.300 0.012 0.000 1.027 88 D CA -0.169 53.678 54.000 -0.255 0.000 0.853 88 D CB 2.635 42.756 40.800 -1.132 0.000 1.243 88 D HN 0.624 nan 8.370 nan 0.000 0.462 89 L N 3.294 124.669 121.223 0.253 0.000 2.356 89 L HA 0.484 4.824 4.340 0.001 0.000 0.277 89 L C -1.547 175.631 176.870 0.514 0.000 0.996 89 L CA -0.709 54.332 54.840 0.334 0.000 0.822 89 L CB 1.141 43.402 42.059 0.337 0.000 1.256 89 L HN 0.401 nan 8.230 nan 0.000 0.413 90 Y N 3.828 124.276 120.300 0.248 0.000 2.581 90 Y HA 0.770 5.320 4.550 0.001 0.000 0.345 90 Y C -1.149 174.780 175.900 0.049 0.000 1.036 90 Y CA -1.547 56.669 58.100 0.194 0.000 1.042 90 Y CB 1.068 39.672 38.460 0.241 0.000 1.289 90 Y HN 0.315 nan 8.280 nan 0.000 0.471 91 I N 3.693 124.257 120.570 -0.010 0.000 2.342 91 I HA 0.190 4.360 4.170 0.001 0.000 0.291 91 I C 0.264 176.315 176.117 -0.110 0.000 1.010 91 I CA -0.868 60.349 61.300 -0.139 0.000 1.308 91 I CB 1.271 39.234 38.000 -0.063 0.000 1.400 91 I HN 0.691 nan 8.210 nan 0.000 0.488 92 V N 7.239 127.008 119.914 -0.241 0.000 2.644 92 V HA 0.043 4.163 4.120 0.001 0.000 0.305 92 V C 1.583 177.649 176.094 -0.046 0.000 1.053 92 V CA 0.906 63.126 62.300 -0.134 0.000 1.186 92 V CB 1.117 32.809 31.823 -0.218 0.000 0.895 92 V HN 1.044 nan 8.190 nan 0.000 0.490 93 G N 4.708 113.525 108.800 0.028 0.000 2.422 93 G HA2 -0.206 3.755 3.960 0.001 0.000 0.218 93 G HA3 -0.206 3.755 3.960 0.001 0.000 0.218 93 G C 0.897 175.777 174.900 -0.033 0.000 1.146 93 G CA 0.857 45.953 45.100 -0.008 0.000 0.769 93 G HN 0.981 nan 8.290 nan 0.000 0.547 94 D N -0.726 119.654 120.400 -0.034 0.000 2.340 94 D HA 0.197 4.837 4.640 0.001 0.000 0.220 94 D C 1.761 178.025 176.300 -0.060 0.000 1.039 94 D CA 0.577 54.556 54.000 -0.036 0.000 0.866 94 D CB -0.631 40.159 40.800 -0.016 0.000 0.913 94 D HN 0.453 nan 8.370 nan 0.000 0.523 95 G N 0.184 108.925 108.800 -0.099 0.000 2.166 95 G HA2 -0.288 3.673 3.960 0.001 0.000 0.260 95 G HA3 -0.288 3.673 3.960 0.001 0.000 0.260 95 G C 0.072 174.856 174.900 -0.193 0.000 0.986 95 G CA 0.414 45.423 45.100 -0.150 0.000 0.683 95 G HN 0.370 nan 8.290 nan 0.000 0.527 96 K N -0.986 119.324 120.400 -0.150 0.000 2.156 96 K HA 0.574 4.894 4.320 0.001 0.000 0.254 96 K C 0.756 177.269 176.600 -0.145 0.000 0.950 96 K CA -1.051 55.175 56.287 -0.102 0.000 0.849 96 K CB 0.971 33.486 32.500 0.025 0.000 1.100 96 K HN 0.064 nan 8.250 nan 0.000 0.434 97 Y N 0.617 120.916 120.300 -0.002 0.000 2.200 97 Y HA 0.009 4.559 4.550 0.001 0.000 0.290 97 Y C 1.326 177.300 175.900 0.124 0.000 1.137 97 Y CA 1.494 59.589 58.100 -0.009 0.000 1.163 97 Y CB 0.249 38.772 38.460 0.104 0.000 0.988 97 Y HN 0.840 nan 8.280 nan 0.000 0.518 98 G N -0.965 108.066 108.800 0.385 0.000 2.521 98 G HA2 0.467 4.427 3.960 0.001 0.000 0.589 98 G HA3 0.467 4.427 3.960 0.001 0.000 0.589 98 G C -1.622 173.607 174.900 0.548 0.000 1.501 98 G CA -0.649 44.712 45.100 0.436 0.000 0.887 98 G HN 0.489 nan 8.290 nan 0.000 0.654 99 A N 2.054 125.143 122.820 0.448 0.000 2.594 99 A HA 0.837 5.158 4.320 0.001 0.000 0.291 99 A C -0.940 176.558 177.584 -0.144 0.000 1.105 99 A CA -0.548 51.632 52.037 0.239 0.000 0.694 99 A CB 1.377 20.466 19.000 0.149 0.000 1.291 99 A HN 1.836 nan 8.150 nan 0.000 0.410 100 W N 2.271 123.076 121.300 -0.826 0.000 2.387 100 W HA 0.489 5.149 4.660 0.001 0.000 0.310 100 W C -1.299 174.973 176.519 -0.413 0.000 1.181 100 W CA -0.059 56.706 57.345 -0.967 0.000 1.333 100 W CB 0.629 29.434 29.460 -1.092 0.000 1.286 100 W HN 0.456 nan 8.180 nan 0.000 0.455 101 K N 5.980 125.985 120.400 -0.657 0.000 2.535 101 K HA 0.103 4.424 4.320 0.001 0.000 0.250 101 K C -0.047 176.230 176.600 -0.539 0.000 0.948 101 K CA -0.781 55.232 56.287 -0.458 0.000 0.796 101 K CB 1.353 33.734 32.500 -0.199 0.000 1.216 101 K HN 0.572 nan 8.250 nan 0.000 0.432 102 N N 1.347 119.763 118.700 -0.473 0.000 2.725 102 N HA -0.216 4.524 4.740 0.001 0.000 0.251 102 N C 0.624 175.782 175.510 -0.587 0.000 1.031 102 N CA 1.497 54.318 53.050 -0.383 0.000 0.720 102 N CB -1.019 37.354 38.487 -0.189 0.000 0.930 102 N HN 1.093 nan 8.380 nan 0.000 0.543 103 G N -1.081 107.096 108.800 -1.038 0.000 2.148 103 G HA2 -0.313 3.648 3.960 0.001 0.000 0.254 103 G HA3 -0.313 3.648 3.960 0.001 0.000 0.254 103 G C -0.183 173.680 174.900 -1.729 0.000 0.981 103 G CA 0.926 45.245 45.100 -1.301 0.000 0.670 103 G HN 0.798 nan 8.290 nan 0.000 0.528 104 H N -2.379 116.036 119.070 -1.093 0.000 3.016 104 H HA 0.473 5.029 4.556 0.001 0.000 0.362 104 H C -0.880 174.258 175.328 -0.316 0.000 1.233 104 H CA -1.229 54.548 56.048 -0.452 0.000 1.124 104 H CB 0.698 30.365 29.762 -0.157 0.000 1.850 104 H HN 0.167 nan 8.280 nan 0.000 0.549 105 W N 2.111 123.571 121.300 0.266 0.000 2.315 105 W HA 0.328 4.989 4.660 0.002 0.000 0.316 105 W C 0.924 177.535 176.519 0.153 0.000 1.211 105 W CA -0.045 57.461 57.345 0.269 0.000 1.201 105 W CB 1.072 30.716 29.460 0.307 0.000 1.184 105 W HN 0.533 nan 8.180 nan 0.000 0.544 106 T N 0.321 115.090 114.554 0.359 0.000 2.880 106 T HA 0.782 5.133 4.350 0.001 0.000 0.279 106 T C 1.008 175.846 174.700 0.230 0.000 0.990 106 T CA 0.054 62.284 62.100 0.216 0.000 0.938 106 T CB 0.879 69.824 68.868 0.128 0.000 1.206 106 T HN 1.080 nan 8.240 nan 0.000 0.573 107 G N 0.272 109.145 108.800 0.121 0.000 2.594 107 G HA2 -0.262 3.698 3.960 0.001 0.000 0.297 107 G HA3 -0.262 3.698 3.960 0.001 0.000 0.297 107 G C 0.806 175.715 174.900 0.016 0.000 1.273 107 G CA 0.436 45.567 45.100 0.051 0.000 0.974 107 G HN 0.975 nan 8.290 nan 0.000 0.552 108 L N -0.032 121.133 121.223 -0.096 0.000 2.083 108 L HA -0.114 4.227 4.340 0.001 0.000 0.209 108 L C 3.200 180.049 176.870 -0.035 0.000 1.083 108 L CA 1.544 56.256 54.840 -0.213 0.000 0.752 108 L CB -0.953 40.705 42.059 -0.668 0.000 0.899 108 L HN 0.413 nan 8.230 nan 0.000 0.433 109 V N 0.410 120.401 119.914 0.128 0.000 2.295 109 V HA -0.215 3.906 4.120 0.001 0.000 0.246 109 V C 2.673 178.832 176.094 0.109 0.000 1.049 109 V CA 2.057 64.435 62.300 0.130 0.000 1.024 109 V CB -1.390 30.501 31.823 0.114 0.000 0.648 109 V HN 0.569 nan 8.190 nan 0.000 0.447 110 G N -0.391 108.537 108.800 0.214 0.000 2.418 110 G HA2 -0.258 3.702 3.960 0.001 0.000 0.217 110 G HA3 -0.258 3.702 3.960 0.001 0.000 0.217 110 G C 1.225 176.195 174.900 0.117 0.000 1.158 110 G CA 1.078 46.304 45.100 0.210 0.000 0.771 110 G HN 0.500 nan 8.290 nan 0.000 0.545 111 D N 0.227 120.678 120.400 0.085 0.000 2.178 111 D HA -0.013 4.628 4.640 0.001 0.000 0.202 111 D C 2.628 178.964 176.300 0.059 0.000 0.974 111 D CA 0.303 54.353 54.000 0.083 0.000 0.841 111 D CB -0.136 40.735 40.800 0.119 0.000 0.953 111 D HN 0.302 nan 8.370 nan 0.000 0.478 112 L N -0.049 121.190 121.223 0.027 0.000 2.056 112 L HA -0.089 4.252 4.340 0.001 0.000 0.207 112 L C 2.366 179.234 176.870 -0.003 0.000 1.078 112 L CA 0.652 55.490 54.840 -0.003 0.000 0.749 112 L CB -0.260 41.775 42.059 -0.040 0.000 0.901 112 L HN 0.044 nan 8.230 nan 0.000 0.433 113 L N -0.570 120.660 121.223 0.010 0.000 2.217 113 L HA -0.127 4.213 4.340 0.001 0.000 0.211 113 L C 2.625 179.526 176.870 0.051 0.000 1.107 113 L CA 1.265 56.121 54.840 0.027 0.000 0.783 113 L CB -0.422 41.676 42.059 0.065 0.000 0.919 113 L HN 0.374 nan 8.230 nan 0.000 0.442 114 S N -1.089 114.645 115.700 0.057 0.000 2.528 114 S HA 0.130 4.601 4.470 0.001 0.000 0.219 114 S C 1.563 176.182 174.600 0.032 0.000 0.985 114 S CA 0.400 58.628 58.200 0.047 0.000 0.914 114 S CB 0.456 63.682 63.200 0.044 0.000 0.776 114 S HN 0.499 nan 8.310 nan 0.000 0.526 115 G N 0.455 109.272 108.800 0.029 0.000 2.143 115 G HA2 -0.277 3.684 3.960 0.001 0.000 0.249 115 G HA3 -0.277 3.684 3.960 0.001 0.000 0.249 115 G C 0.672 175.591 174.900 0.031 0.000 0.981 115 G CA 0.536 45.650 45.100 0.023 0.000 0.665 115 G HN 0.500 nan 8.290 nan 0.000 0.528 116 T N -0.054 114.527 114.554 0.044 0.000 2.904 116 T HA 0.425 4.775 4.350 0.001 0.000 0.267 116 T C 1.327 176.090 174.700 0.105 0.000 1.059 116 T CA 1.906 64.034 62.100 0.046 0.000 1.137 116 T CB 0.075 68.970 68.868 0.046 0.000 0.879 116 T HN 1.515 nan 8.240 nan 0.000 0.467 117 A N 0.571 123.472 122.820 0.135 0.000 2.374 117 A HA 0.627 4.948 4.320 0.001 0.000 0.317 117 A C 0.354 177.969 177.584 0.051 0.000 1.094 117 A CA -0.782 51.351 52.037 0.161 0.000 0.765 117 A CB 0.949 20.044 19.000 0.157 0.000 1.268 117 A HN 0.250 nan 8.150 nan 0.000 0.438 118 N N 0.065 118.775 118.700 0.017 0.000 2.415 118 N HA 0.203 4.944 4.740 0.001 0.000 0.176 118 N C 0.083 175.552 175.510 -0.068 0.000 1.042 118 N CA 0.769 53.797 53.050 -0.037 0.000 0.902 118 N CB 0.228 38.672 38.487 -0.072 0.000 0.986 118 N HN 0.720 nan 8.380 nan 0.000 0.447 119 M N -0.094 119.463 119.600 -0.071 0.000 2.471 119 M HA 0.521 5.002 4.480 0.001 0.000 0.284 119 M C -2.220 174.034 176.300 -0.077 0.000 1.203 119 M CA -0.653 54.598 55.300 -0.082 0.000 0.915 119 M CB 2.014 34.531 32.600 -0.139 0.000 1.734 119 M HN -0.137 nan 8.290 nan 0.000 0.485 120 A N 3.152 125.951 122.820 -0.035 0.000 2.330 120 A HA 0.791 5.112 4.320 0.001 0.000 0.313 120 A C -1.616 175.975 177.584 0.012 0.000 1.124 120 A CA -0.581 51.409 52.037 -0.078 0.000 0.774 120 A CB 1.361 20.284 19.000 -0.128 0.000 1.198 120 A HN 0.605 nan 8.150 nan 0.000 0.465 121 V N 2.360 122.235 119.914 -0.065 0.000 2.447 121 V HA 0.799 4.919 4.120 0.001 0.000 0.292 121 V C 0.117 176.183 176.094 -0.047 0.000 1.021 121 V CA 0.164 62.458 62.300 -0.010 0.000 0.850 121 V CB 0.799 32.578 31.823 -0.074 0.000 1.005 121 V HN 1.227 nan 8.190 nan 0.000 0.426 122 T N 2.073 116.651 114.554 0.039 0.000 2.674 122 T HA 0.209 4.559 4.350 0.001 0.000 0.298 122 T C -0.485 174.184 174.700 -0.051 0.000 1.775 122 T CA 0.237 62.320 62.100 -0.029 0.000 0.960 122 T CB 1.297 70.085 68.868 -0.133 0.000 1.976 122 T HN 0.730 nan 8.240 nan 0.000 0.459 123 S N 2.183 117.667 115.700 -0.359 0.000 4.120 123 S HA 0.402 4.873 4.470 0.001 0.000 0.215 123 S C -0.541 173.496 174.600 -0.939 0.000 1.347 123 S CA -0.536 56.920 58.200 -1.239 0.000 0.889 123 S CB -1.073 61.302 63.200 -1.374 0.000 1.585 123 S HN 0.480 nan 8.310 nan 0.000 0.447 124 F N 2.905 122.484 119.950 -0.618 0.000 2.385 124 F HA 0.505 5.033 4.527 0.000 0.000 0.360 124 F C 0.050 175.723 175.800 -0.212 0.000 1.122 124 F CA -1.784 56.090 58.000 -0.209 0.000 1.090 124 F CB 0.855 39.914 39.000 0.099 0.000 1.150 124 F HN 0.297 nan 8.300 nan 0.000 0.472 125 S N 6.739 122.363 115.700 -0.126 0.000 2.548 125 S HA 0.439 4.909 4.470 0.001 0.000 0.277 125 S C 0.195 174.413 174.600 -0.636 0.000 1.315 125 S CA -0.450 57.607 58.200 -0.238 0.000 1.050 125 S CB 0.576 63.680 63.200 -0.159 0.000 0.918 125 S HN 0.463 nan 8.310 nan 0.000 0.497 126 I N 4.611 124.697 120.570 -0.806 0.000 2.337 126 I HA 0.221 4.391 4.170 0.001 0.000 0.291 126 I C 0.205 175.989 176.117 -0.556 0.000 1.046 126 I CA -0.401 60.177 61.300 -1.204 0.000 1.324 126 I CB 0.149 37.544 38.000 -1.008 0.000 1.409 126 I HN 0.629 nan 8.210 nan 0.000 0.494 127 N N 2.763 121.242 118.700 -0.369 0.000 2.629 127 N HA 0.330 5.070 4.740 0.001 0.000 0.279 127 N C 0.219 175.696 175.510 -0.054 0.000 1.344 127 N CA -0.881 52.083 53.050 -0.143 0.000 0.789 127 N CB 0.823 39.282 38.487 -0.046 0.000 1.508 127 N HN 0.253 nan 8.380 nan 0.000 0.516 128 T N -0.087 114.461 114.554 -0.009 0.000 2.746 128 T HA -0.037 4.314 4.350 0.001 0.000 0.267 128 T C 1.717 176.447 174.700 0.051 0.000 1.039 128 T CA 2.122 64.229 62.100 0.013 0.000 1.142 128 T CB -0.611 68.264 68.868 0.012 0.000 0.866 128 T HN 0.704 nan 8.240 nan 0.000 0.444 129 A N 1.791 124.672 122.820 0.102 0.000 1.902 129 A HA -0.105 4.215 4.320 0.001 0.000 0.217 129 A C 2.367 180.049 177.584 0.163 0.000 1.181 129 A CA 1.401 53.547 52.037 0.181 0.000 0.623 129 A CB -0.478 18.704 19.000 0.304 0.000 0.818 129 A HN 0.412 nan 8.150 nan 0.000 0.443 130 R N -0.250 120.318 120.500 0.113 0.000 2.115 130 R HA -0.041 4.299 4.340 0.001 0.000 0.230 130 R C 2.274 178.554 176.300 -0.035 0.000 1.111 130 R CA 1.343 57.386 56.100 -0.095 0.000 0.976 130 R CB -0.337 30.009 30.300 0.075 0.000 0.870 130 R HN 0.451 nan 8.270 nan 0.000 0.445 131 S N 0.838 116.601 115.700 0.104 0.000 2.469 131 S HA -0.087 4.383 4.470 0.001 0.000 0.238 131 S C 1.528 176.121 174.600 -0.011 0.000 0.998 131 S CA 0.883 59.139 58.200 0.094 0.000 0.957 131 S CB -0.018 63.230 63.200 0.081 0.000 0.764 131 S HN 0.274 nan 8.310 nan 0.000 0.514 132 Q N 0.370 120.151 119.800 -0.031 0.000 2.389 132 Q HA 0.075 4.416 4.340 0.001 0.000 0.204 132 Q C 2.070 178.019 176.000 -0.085 0.000 0.944 132 Q CA 0.815 56.593 55.803 -0.042 0.000 0.908 132 Q CB -0.221 28.506 28.738 -0.019 0.000 1.002 132 Q HN 0.685 nan 8.270 nan 0.000 0.493 133 V N -3.274 116.539 119.914 -0.168 0.000 3.539 133 V HA 0.333 4.454 4.120 0.001 0.000 0.262 133 V C 0.894 176.832 176.094 -0.259 0.000 1.381 133 V CA -0.180 61.989 62.300 -0.218 0.000 1.060 133 V CB 0.054 31.678 31.823 -0.333 0.000 0.842 133 V HN 0.143 nan 8.190 nan 0.000 0.445 134 I N -1.982 118.391 120.570 -0.328 0.000 2.892 134 I HA 0.761 4.931 4.170 0.001 0.000 0.306 134 I C -1.172 174.716 176.117 -0.381 0.000 1.078 134 I CA -0.801 60.279 61.300 -0.367 0.000 1.032 134 I CB 1.845 39.555 38.000 -0.484 0.000 1.229 134 I HN -0.208 nan 8.210 nan 0.000 0.435 135 D N 2.522 122.728 120.400 -0.324 0.000 2.304 135 D HA 0.491 5.132 4.640 0.001 0.000 0.247 135 D C -1.178 174.870 176.300 -0.419 0.000 1.089 135 D CA 0.576 54.428 54.000 -0.246 0.000 0.910 135 D CB 0.990 41.709 40.800 -0.136 0.000 1.199 135 D HN 0.297 nan 8.370 nan 0.000 0.426 136 F N 0.069 119.969 119.950 -0.083 0.000 2.532 136 F HA 0.280 4.807 4.527 0.000 0.000 0.321 136 F C 1.055 176.839 175.800 -0.028 0.000 1.089 136 F CA -0.905 57.049 58.000 -0.077 0.000 0.926 136 F CB 1.473 40.392 39.000 -0.136 0.000 1.168 136 F HN 0.121 nan 8.300 nan 0.000 0.459 137 T N -1.087 113.601 114.554 0.223 0.000 2.726 137 T HA 0.344 4.695 4.350 0.001 0.000 0.294 137 T C 0.396 175.184 174.700 0.146 0.000 1.013 137 T CA -0.810 61.386 62.100 0.160 0.000 0.996 137 T CB 0.608 69.585 68.868 0.181 0.000 1.016 137 T HN 0.674 nan 8.240 nan 0.000 0.529 138 S N 1.550 117.314 115.700 0.107 0.000 2.566 138 S HA 0.244 4.714 4.470 0.001 0.000 0.280 138 S C -2.325 172.341 174.600 0.109 0.000 1.343 138 S CA -1.075 57.171 58.200 0.078 0.000 1.036 138 S CB -0.591 62.649 63.200 0.066 0.000 0.866 138 S HN 0.799 nan 8.310 nan 0.000 0.526 139 P HA 0.203 nan 4.420 nan 0.000 0.278 139 P C 0.030 177.401 177.300 0.118 0.000 1.238 139 P CA -0.541 62.551 63.100 -0.014 0.000 0.794 139 P CB 0.302 31.927 31.700 -0.125 0.000 0.955 140 F N 0.160 120.239 119.950 0.215 0.000 2.695 140 F HA 0.576 5.103 4.527 0.001 0.000 0.303 140 F C -0.273 175.771 175.800 0.407 0.000 1.091 140 F CA -0.647 57.544 58.000 0.319 0.000 1.300 140 F CB 0.068 39.315 39.000 0.411 0.000 1.071 140 F HN 0.059 nan 8.300 nan 0.000 0.578 141 F N -0.120 119.675 119.950 -0.257 0.000 2.741 141 F HA 0.580 5.107 4.527 0.000 0.000 0.311 141 F C -0.976 174.554 175.800 -0.450 0.000 1.149 141 F CA -1.040 56.815 58.000 -0.241 0.000 0.930 141 F CB 1.644 40.484 39.000 -0.267 0.000 1.312 141 F HN -0.209 nan 8.300 nan 0.000 0.450 142 S N 1.635 117.089 115.700 -0.409 0.000 2.540 142 S HA 0.753 5.224 4.470 0.001 0.000 0.275 142 S C -1.459 172.923 174.600 -0.365 0.000 1.123 142 S CA -0.255 57.708 58.200 -0.395 0.000 0.907 142 S CB 1.834 64.844 63.200 -0.317 0.000 1.081 142 S HN 0.901 nan 8.310 nan 0.000 0.476 143 T N 1.760 116.084 114.554 -0.384 0.000 2.982 143 T HA 0.555 4.906 4.350 0.001 0.000 0.321 143 T C -0.557 173.971 174.700 -0.286 0.000 1.229 143 T CA -0.372 61.555 62.100 -0.289 0.000 1.044 143 T CB 1.640 70.331 68.868 -0.295 0.000 1.184 143 T HN 0.676 nan 8.240 nan 0.000 0.477 144 S N 3.020 118.570 115.700 -0.249 0.000 2.600 144 S HA 0.596 5.067 4.470 0.001 0.000 0.265 144 S C 0.331 174.678 174.600 -0.421 0.000 1.325 144 S CA -0.643 57.363 58.200 -0.324 0.000 1.002 144 S CB -0.043 63.002 63.200 -0.258 0.000 0.921 144 S HN 0.606 nan 8.310 nan 0.000 0.554 145 L N 2.256 123.058 121.223 -0.703 0.000 2.464 145 L HA 0.499 4.840 4.340 0.001 0.000 0.264 145 L C 1.064 177.485 176.870 -0.748 0.000 1.199 145 L CA -0.218 54.127 54.840 -0.825 0.000 0.818 145 L CB 0.194 41.535 42.059 -1.198 0.000 1.102 145 L HN 0.794 nan 8.230 nan 0.000 0.473 146 G N 1.519 110.091 108.800 -0.379 0.000 2.733 146 G HA2 0.748 4.708 3.960 0.001 0.000 0.288 146 G HA3 0.748 4.708 3.960 0.001 0.000 0.288 146 G C -1.308 173.613 174.900 0.035 0.000 1.373 146 G CA -0.569 44.467 45.100 -0.107 0.000 0.895 146 G HN 0.438 nan 8.290 nan 0.000 0.479 147 I N 0.601 121.233 120.570 0.102 0.000 2.468 147 I HA 0.281 4.451 4.170 0.001 0.000 0.285 147 I C -1.050 175.124 176.117 0.096 0.000 1.039 147 I CA -0.611 60.750 61.300 0.103 0.000 1.074 147 I CB 2.035 40.111 38.000 0.127 0.000 1.228 147 I HN 0.251 nan 8.210 nan 0.000 0.436 148 L N 9.137 130.428 121.223 0.113 0.000 2.292 148 L HA 0.731 5.071 4.340 0.001 0.000 0.284 148 L C -0.262 176.703 176.870 0.159 0.000 1.065 148 L CA -0.050 54.883 54.840 0.154 0.000 0.806 148 L CB 1.380 43.580 42.059 0.236 0.000 1.175 148 L HN 0.472 nan 8.230 nan 0.000 0.431 149 V N 2.127 122.118 119.914 0.128 0.000 3.167 149 V HA 0.681 4.802 4.120 0.001 0.000 0.310 149 V C -0.279 175.874 176.094 0.099 0.000 1.207 149 V CA -1.243 61.128 62.300 0.118 0.000 1.059 149 V CB 1.789 33.675 31.823 0.106 0.000 1.079 149 V HN 0.729 nan 8.190 nan 0.000 0.446 150 R N 0.996 121.549 120.500 0.089 0.000 2.531 150 R HA 0.513 4.853 4.340 0.001 0.000 0.273 150 R C 0.117 176.454 176.300 0.062 0.000 1.070 150 R CA 0.092 56.235 56.100 0.072 0.000 1.112 150 R CB 1.127 31.466 30.300 0.065 0.000 1.049 150 R HN 1.009 nan 8.270 nan 0.000 0.508 151 T N 1.132 115.718 114.554 0.053 0.000 2.928 151 T HA 0.021 4.372 4.350 0.001 0.000 0.305 151 T C 0.538 175.262 174.700 0.040 0.000 1.035 151 T CA -0.604 61.523 62.100 0.044 0.000 1.145 151 T CB 0.511 69.403 68.868 0.039 0.000 0.963 151 T HN 0.621 nan 8.240 nan 0.000 0.545 152 R N 0.303 120.823 120.500 0.035 0.000 3.758 152 R HA -0.141 4.200 4.340 0.001 0.000 0.299 152 R C 0.668 176.989 176.300 0.034 0.000 1.182 152 R CA 1.034 57.152 56.100 0.030 0.000 0.809 152 R CB -2.500 27.816 30.300 0.026 0.000 1.249 152 R HN 1.056 nan 8.270 nan 0.000 0.497 153 G N -0.768 108.058 108.800 0.044 0.000 3.341 153 G HA2 0.339 4.299 3.960 0.001 0.000 0.177 153 G HA3 0.339 4.299 3.960 0.001 0.000 0.177 153 G C -0.546 174.389 174.900 0.059 0.000 1.236 153 G CA -0.080 45.054 45.100 0.056 0.000 0.888 153 G HN 0.074 nan 8.290 nan 0.000 0.644 154 T N 1.648 116.256 114.554 0.091 0.000 2.916 154 T HA 0.333 4.683 4.350 0.001 0.000 0.303 154 T C -0.379 174.356 174.700 0.059 0.000 1.025 154 T CA 0.633 62.791 62.100 0.096 0.000 1.142 154 T CB 0.601 69.604 68.868 0.226 0.000 0.947 154 T HN 0.324 nan 8.240 nan 0.000 0.544 155 E N 2.595 122.803 120.200 0.014 0.000 2.183 155 E HA 0.624 4.974 4.350 0.001 0.000 0.271 155 E C -0.833 175.758 176.600 -0.016 0.000 0.919 155 E CA -0.649 55.754 56.400 0.005 0.000 0.781 155 E CB 1.706 31.402 29.700 -0.006 0.000 1.140 155 E HN 0.409 nan 8.360 nan 0.000 0.402 156 L N 1.229 122.449 121.223 -0.005 0.000 2.445 156 L HA 0.219 4.560 4.340 0.001 0.000 0.262 156 L C 0.908 177.770 176.870 -0.013 0.000 0.974 156 L CA -0.534 54.290 54.840 -0.026 0.000 0.822 156 L CB 2.147 44.187 42.059 -0.030 0.000 1.339 156 L HN 0.600 nan 8.230 nan 0.000 0.409 157 S N -0.127 115.560 115.700 -0.022 0.000 2.496 157 S HA 0.463 4.934 4.470 0.001 0.000 0.224 157 S C 0.688 175.290 174.600 0.004 0.000 0.996 157 S CA 0.384 58.582 58.200 -0.003 0.000 0.927 157 S CB 0.263 63.462 63.200 -0.001 0.000 0.774 157 S HN 1.130 nan 8.310 nan 0.000 0.524 158 G N 0.641 109.419 108.800 -0.036 0.000 2.340 158 G HA2 0.157 4.117 3.960 0.001 0.000 0.282 158 G HA3 0.157 4.117 3.960 0.001 0.000 0.282 158 G C -0.172 174.561 174.900 -0.279 0.000 1.312 158 G CA -0.337 44.709 45.100 -0.089 0.000 0.942 158 G HN 0.275 nan 8.290 nan 0.000 0.495 159 I N 0.608 120.812 120.570 -0.609 0.000 3.001 159 I HA 0.135 4.306 4.170 0.001 0.000 0.268 159 I C 1.730 177.504 176.117 -0.571 0.000 1.267 159 I CA 1.112 61.920 61.300 -0.819 0.000 1.472 159 I CB -0.244 36.937 38.000 -1.365 0.000 1.089 159 I HN 0.523 nan 8.210 nan 0.000 0.468 160 H N -0.531 118.425 119.070 -0.191 0.000 2.551 160 H HA 0.154 4.711 4.556 0.001 0.000 0.271 160 H C 0.329 175.621 175.328 -0.059 0.000 0.984 160 H CA -0.102 55.867 56.048 -0.132 0.000 1.164 160 H CB -0.212 29.486 29.762 -0.105 0.000 1.437 160 H HN 0.280 nan 8.280 nan 0.000 0.550 161 D N 2.210 122.620 120.400 0.017 0.000 2.487 161 D HA -0.041 4.600 4.640 0.001 0.000 0.243 161 D C -1.558 174.788 176.300 0.077 0.000 1.154 161 D CA -1.353 52.650 54.000 0.006 0.000 0.876 161 D CB 1.759 42.516 40.800 -0.072 0.000 1.161 161 D HN 0.088 nan 8.370 nan 0.000 0.478 162 P HA -0.145 nan 4.420 nan 0.000 0.218 162 P C 0.930 178.271 177.300 0.068 0.000 1.146 162 P CA 1.322 64.507 63.100 0.142 0.000 0.813 162 P CB 0.249 32.007 31.700 0.097 0.000 0.778 163 K N -0.806 119.553 120.400 -0.068 0.000 2.209 163 K HA -0.070 4.251 4.320 0.001 0.000 0.204 163 K C 1.865 178.373 176.600 -0.154 0.000 1.048 163 K CA 0.988 57.152 56.287 -0.204 0.000 0.940 163 K CB -0.474 31.789 32.500 -0.395 0.000 0.729 163 K HN 0.221 nan 8.250 nan 0.000 0.451 164 L N -0.285 120.810 121.223 -0.214 0.000 2.209 164 L HA -0.077 4.264 4.340 0.001 0.000 0.207 164 L C 2.063 178.701 176.870 -0.386 0.000 1.094 164 L CA 0.780 55.348 54.840 -0.453 0.000 0.790 164 L CB -0.280 41.325 42.059 -0.757 0.000 0.932 164 L HN 0.302 nan 8.230 nan 0.000 0.447 165 H N -1.595 117.355 119.070 -0.200 0.000 2.547 165 H HA 0.132 4.689 4.556 0.001 0.000 0.272 165 H C 0.122 175.082 175.328 -0.613 0.000 0.971 165 H CA 0.542 56.379 56.048 -0.351 0.000 1.245 165 H CB 0.505 30.045 29.762 -0.371 0.000 1.440 165 H HN 0.402 nan 8.280 nan 0.000 0.540 166 H N 0.210 119.292 119.070 0.019 0.000 2.380 166 H HA 0.246 4.802 4.556 0.001 0.000 0.231 166 H C -2.514 172.781 175.328 -0.055 0.000 1.415 166 H CA -1.784 54.253 56.048 -0.019 0.000 1.433 166 H CB 0.842 30.604 29.762 -0.000 0.000 1.544 166 H HN 0.148 nan 8.280 nan 0.000 0.503 167 P HA 0.047 nan 4.420 nan 0.000 0.275 167 P C 0.197 177.540 177.300 0.072 0.000 1.227 167 P CA -0.336 62.779 63.100 0.025 0.000 0.781 167 P CB 1.135 32.719 31.700 -0.194 0.000 0.906 168 S N 1.626 117.376 115.700 0.083 0.000 2.600 168 S HA 0.105 4.575 4.470 0.001 0.000 0.265 168 S C 0.210 174.927 174.600 0.196 0.000 1.325 168 S CA -0.743 57.511 58.200 0.091 0.000 1.002 168 S CB 0.206 63.416 63.200 0.016 0.000 0.921 168 S HN 0.532 nan 8.310 nan 0.000 0.554 169 Q N 0.136 120.030 119.800 0.157 0.000 2.286 169 Q HA 0.362 4.703 4.340 0.001 0.000 0.290 169 Q C 1.299 177.420 176.000 0.202 0.000 1.049 169 Q CA 1.102 57.014 55.803 0.181 0.000 0.923 169 Q CB -0.181 28.630 28.738 0.122 0.000 1.183 169 Q HN 1.347 nan 8.270 nan 0.000 0.383 170 G N 3.615 112.557 108.800 0.238 0.000 2.159 170 G HA2 -0.313 3.648 3.960 0.001 0.000 0.256 170 G HA3 -0.313 3.648 3.960 0.001 0.000 0.256 170 G C -0.399 174.637 174.900 0.226 0.000 0.977 170 G CA 0.071 45.288 45.100 0.196 0.000 0.652 170 G HN 0.617 nan 8.290 nan 0.000 0.531 171 F N 2.900 122.937 119.950 0.145 0.000 2.413 171 F HA 0.674 5.202 4.527 0.001 0.000 0.359 171 F C 0.719 176.574 175.800 0.091 0.000 1.122 171 F CA -1.362 56.719 58.000 0.136 0.000 1.160 171 F CB 0.395 39.501 39.000 0.178 0.000 1.146 171 F HN 0.106 nan 8.300 nan 0.000 0.514 172 R N 7.775 127.956 120.500 -0.531 0.000 2.265 172 R HA 0.525 4.865 4.340 0.001 0.000 0.328 172 R C -1.441 174.405 176.300 -0.756 0.000 0.969 172 R CA -0.579 54.885 56.100 -1.060 0.000 0.832 172 R CB 1.051 30.852 30.300 -0.832 0.000 1.139 172 R HN 0.629 nan 8.270 nan 0.000 0.457 173 F N -0.837 118.641 119.950 -0.787 0.000 2.601 173 F HA 0.895 5.422 4.527 0.001 0.000 0.309 173 F C -0.319 175.457 175.800 -0.040 0.000 1.089 173 F CA -1.035 56.752 58.000 -0.354 0.000 0.940 173 F CB 1.915 40.684 39.000 -0.386 0.000 1.273 173 F HN 0.541 nan 8.300 nan 0.000 0.450 174 G N 0.225 109.149 108.800 0.207 0.000 2.687 174 G HA2 0.584 4.544 3.960 0.001 0.000 0.291 174 G HA3 0.584 4.544 3.960 0.001 0.000 0.291 174 G C -1.975 173.138 174.900 0.355 0.000 1.420 174 G CA -0.496 44.736 45.100 0.221 0.000 0.796 174 G HN 0.926 nan 8.290 nan 0.000 0.485 175 T N -1.805 112.923 114.554 0.291 0.000 2.693 175 T HA 0.600 4.951 4.350 0.001 0.000 0.278 175 T C -0.835 174.064 174.700 0.333 0.000 0.994 175 T CA -0.323 61.934 62.100 0.261 0.000 1.033 175 T CB 1.498 70.460 68.868 0.157 0.000 1.342 175 T HN 0.574 nan 8.240 nan 0.000 0.538 176 V N 2.799 122.877 119.914 0.274 0.000 2.498 176 V HA 0.443 4.564 4.120 0.001 0.000 0.279 176 V C 0.680 176.886 176.094 0.188 0.000 1.048 176 V CA -0.545 61.906 62.300 0.251 0.000 0.967 176 V CB 0.879 32.860 31.823 0.262 0.000 0.988 176 V HN 0.712 nan 8.190 nan 0.000 0.473 177 R N 3.396 123.985 120.500 0.147 0.000 2.623 177 R HA 0.132 4.473 4.340 0.001 0.000 0.271 177 R C 0.632 177.026 176.300 0.156 0.000 1.043 177 R CA 0.184 56.360 56.100 0.126 0.000 1.083 177 R CB -0.032 30.315 30.300 0.079 0.000 0.974 177 R HN 0.826 nan 8.270 nan 0.000 0.436 178 E N -0.781 119.518 120.200 0.166 0.000 2.637 178 E HA -0.227 4.123 4.350 0.001 0.000 0.265 178 E C -0.577 176.179 176.600 0.260 0.000 1.073 178 E CA 0.880 57.396 56.400 0.194 0.000 0.778 178 E CB -1.215 28.580 29.700 0.158 0.000 1.362 178 E HN 0.725 nan 8.360 nan 0.000 0.413 179 S N -1.875 113.969 115.700 0.240 0.000 2.718 179 S HA 0.505 4.976 4.470 0.001 0.000 0.300 179 S C 1.003 175.702 174.600 0.165 0.000 1.117 179 S CA -0.234 58.094 58.200 0.212 0.000 1.002 179 S CB 2.025 65.314 63.200 0.148 0.000 1.092 179 S HN 0.057 nan 8.310 nan 0.000 0.542 180 S N 0.415 116.164 115.700 0.082 0.000 2.382 180 S HA -0.094 4.376 4.470 0.001 0.000 0.228 180 S C 2.037 176.710 174.600 0.122 0.000 1.027 180 S CA 1.375 59.629 58.200 0.089 0.000 0.991 180 S CB -1.203 61.992 63.200 -0.009 0.000 0.823 180 S HN 0.921 nan 8.310 nan 0.000 0.469 181 A N 1.258 124.131 122.820 0.088 0.000 1.902 181 A HA -0.124 4.196 4.320 0.001 0.000 0.217 181 A C 2.126 179.868 177.584 0.263 0.000 1.181 181 A CA 1.699 53.829 52.037 0.154 0.000 0.623 181 A CB -0.753 18.289 19.000 0.070 0.000 0.818 181 A HN 0.627 nan 8.150 nan 0.000 0.443 182 E N 0.019 120.354 120.200 0.225 0.000 2.150 182 E HA -0.214 4.137 4.350 0.001 0.000 0.193 182 E C 1.145 177.895 176.600 0.250 0.000 0.985 182 E CA 1.388 57.949 56.400 0.269 0.000 0.814 182 E CB -0.207 29.638 29.700 0.242 0.000 0.752 182 E HN 0.530 nan 8.360 nan 0.000 0.466 183 D N -0.299 120.225 120.400 0.206 0.000 2.084 183 D HA -0.169 4.472 4.640 0.001 0.000 0.196 183 D C 1.771 178.152 176.300 0.135 0.000 0.985 183 D CA 0.987 55.076 54.000 0.149 0.000 0.826 183 D CB -0.662 40.242 40.800 0.174 0.000 0.978 183 D HN 0.275 nan 8.370 nan 0.000 0.456 184 Y N 1.608 121.966 120.300 0.096 0.000 2.114 184 Y HA -0.254 4.296 4.550 0.001 0.000 0.282 184 Y C 2.140 178.118 175.900 0.130 0.000 1.165 184 Y CA 1.354 59.513 58.100 0.098 0.000 1.148 184 Y CB -0.457 38.082 38.460 0.132 0.000 0.972 184 Y HN -0.182 nan 8.280 nan 0.000 0.504 185 V N 1.038 121.016 119.914 0.107 0.000 2.358 185 V HA -0.275 3.845 4.120 0.001 0.000 0.246 185 V C 2.556 178.668 176.094 0.031 0.000 1.047 185 V CA 2.193 64.567 62.300 0.123 0.000 1.035 185 V CB -0.797 31.242 31.823 0.361 0.000 0.658 185 V HN 0.372 nan 8.190 nan 0.000 0.452 186 R N -0.228 120.245 120.500 -0.045 0.000 2.091 186 R HA -0.210 4.130 4.340 0.001 0.000 0.238 186 R C 2.393 178.552 176.300 -0.236 0.000 1.136 186 R CA 1.924 57.801 56.100 -0.372 0.000 0.959 186 R CB -0.161 29.737 30.300 -0.670 0.000 0.856 186 R HN 0.608 nan 8.270 nan 0.000 0.437 187 Q N -0.783 118.894 119.800 -0.205 0.000 2.049 187 Q HA -0.055 4.285 4.340 0.001 0.000 0.198 187 Q C 2.152 177.974 176.000 -0.297 0.000 0.971 187 Q CA 1.842 57.524 55.803 -0.201 0.000 0.833 187 Q CB 0.167 28.816 28.738 -0.148 0.000 0.896 187 Q HN 0.301 nan 8.270 nan 0.000 0.434 188 S N -0.105 115.285 115.700 -0.517 0.000 2.425 188 S HA 0.036 4.507 4.470 0.001 0.000 0.225 188 S C 0.139 174.144 174.600 -0.991 0.000 1.024 188 S CA 0.624 58.296 58.200 -0.880 0.000 0.951 188 S CB 0.220 62.551 63.200 -1.449 0.000 0.796 188 S HN 0.187 nan 8.310 nan 0.000 0.498 189 F N 0.622 120.504 119.950 -0.113 0.000 2.710 189 F HA 0.405 4.933 4.527 0.001 0.000 0.345 189 F C -2.424 173.403 175.800 0.045 0.000 1.362 189 F CA -2.482 55.522 58.000 0.007 0.000 1.175 189 F CB 0.961 40.001 39.000 0.067 0.000 1.561 189 F HN -0.081 nan 8.300 nan 0.000 0.593 190 P HA -0.188 nan 4.420 nan 0.000 0.216 190 P C 1.242 178.653 177.300 0.185 0.000 1.150 190 P CA 1.718 64.888 63.100 0.117 0.000 0.843 190 P CB 0.351 32.082 31.700 0.052 0.000 0.787 191 E N -1.217 119.089 120.200 0.177 0.000 2.150 191 E HA -0.125 4.225 4.350 0.001 0.000 0.193 191 E C 2.021 178.729 176.600 0.180 0.000 0.985 191 E CA 0.839 57.333 56.400 0.158 0.000 0.814 191 E CB -0.479 29.294 29.700 0.123 0.000 0.752 191 E HN 0.234 nan 8.360 nan 0.000 0.466 192 M N 0.371 120.094 119.600 0.205 0.000 2.254 192 M HA -0.148 4.332 4.480 0.001 0.000 0.265 192 M C 2.382 178.816 176.300 0.224 0.000 1.066 192 M CA 1.253 56.666 55.300 0.188 0.000 1.123 192 M CB -0.029 32.625 32.600 0.091 0.000 1.388 192 M HN 0.163 nan 8.290 nan 0.000 0.425 193 H N 0.219 119.377 119.070 0.147 0.000 2.353 193 H HA -0.150 4.406 4.556 0.001 0.000 0.300 193 H C 1.464 176.833 175.328 0.068 0.000 1.090 193 H CA 1.808 57.920 56.048 0.107 0.000 1.327 193 H CB 0.157 29.973 29.762 0.090 0.000 1.383 193 H HN 0.368 nan 8.280 nan 0.000 0.508 194 E N 0.141 120.414 120.200 0.122 0.000 2.150 194 E HA -0.170 4.180 4.350 0.001 0.000 0.193 194 E C 2.035 178.620 176.600 -0.025 0.000 0.985 194 E CA 0.552 56.969 56.400 0.028 0.000 0.814 194 E CB -0.613 29.144 29.700 0.094 0.000 0.752 194 E HN 0.597 nan 8.360 nan 0.000 0.466 195 Y N 0.772 121.024 120.300 -0.081 0.000 2.242 195 Y HA -0.091 4.460 4.550 0.001 0.000 0.291 195 Y C 2.209 177.982 175.900 -0.212 0.000 1.137 195 Y CA 1.417 59.449 58.100 -0.114 0.000 1.181 195 Y CB -0.093 38.327 38.460 -0.067 0.000 0.989 195 Y HN -0.071 nan 8.280 nan 0.000 0.527 196 M N -0.573 118.912 119.600 -0.192 0.000 2.476 196 M HA -0.134 4.346 4.480 0.001 0.000 0.262 196 M C 2.058 178.182 176.300 -0.295 0.000 1.079 196 M CA 1.111 56.248 55.300 -0.272 0.000 1.104 196 M CB -0.174 32.328 32.600 -0.165 0.000 1.409 196 M HN 0.143 nan 8.290 nan 0.000 0.467 197 R N 0.900 121.196 120.500 -0.341 0.000 2.103 197 R HA -0.191 4.149 4.340 0.001 0.000 0.242 197 R C 2.197 178.310 176.300 -0.311 0.000 1.142 197 R CA 1.904 57.819 56.100 -0.308 0.000 0.960 197 R CB -0.534 29.605 30.300 -0.268 0.000 0.858 197 R HN 0.517 nan 8.270 nan 0.000 0.439 198 R N -0.690 119.517 120.500 -0.489 0.000 2.280 198 R HA -0.105 4.236 4.340 0.001 0.000 0.207 198 R C 0.664 176.611 176.300 -0.588 0.000 1.043 198 R CA 1.312 57.064 56.100 -0.581 0.000 1.006 198 R CB -0.066 29.759 30.300 -0.791 0.000 0.885 198 R HN 0.287 nan 8.270 nan 0.000 0.467 199 Y N 0.352 120.524 120.300 -0.213 0.000 2.442 199 Y HA 0.304 4.855 4.550 0.001 0.000 0.250 199 Y C 0.178 176.052 175.900 -0.043 0.000 1.113 199 Y CA -1.220 56.792 58.100 -0.147 0.000 1.273 199 Y CB 0.022 38.341 38.460 -0.235 0.000 1.138 199 Y HN -0.019 nan 8.280 nan 0.000 0.522 200 N N 1.057 119.789 118.700 0.053 0.000 2.415 200 N HA 0.276 5.017 4.740 0.001 0.000 0.248 200 N C -0.169 175.396 175.510 0.092 0.000 1.271 200 N CA 0.185 53.291 53.050 0.093 0.000 0.913 200 N CB 1.355 39.869 38.487 0.045 0.000 1.129 200 N HN 0.021 nan 8.380 nan 0.000 0.444 201 V N -1.447 118.528 119.914 0.103 0.000 3.001 201 V HA 0.524 4.645 4.120 0.001 0.000 0.314 201 V C -2.146 173.964 176.094 0.026 0.000 1.099 201 V CA -1.798 60.521 62.300 0.031 0.000 0.989 201 V CB 2.176 33.936 31.823 -0.106 0.000 1.040 201 V HN 0.364 nan 8.190 nan 0.000 0.434 202 P HA 0.251 nan 4.420 nan 0.000 0.221 202 P C 0.226 177.521 177.300 -0.007 0.000 1.150 202 P CA 1.692 64.787 63.100 -0.008 0.000 0.800 202 P CB 0.254 31.934 31.700 -0.032 0.000 0.787 203 A N -2.620 120.178 122.820 -0.036 0.000 2.594 203 A HA 0.462 4.783 4.320 0.001 0.000 0.295 203 A C 1.075 178.648 177.584 -0.019 0.000 1.071 203 A CA -0.252 51.769 52.037 -0.026 0.000 0.685 203 A CB 0.061 19.006 19.000 -0.092 0.000 1.285 203 A HN -0.175 nan 8.150 nan 0.000 0.405 204 T N 1.799 116.397 114.554 0.073 0.000 2.665 204 T HA -0.085 4.265 4.350 0.001 0.000 0.268 204 T C -0.854 173.813 174.700 -0.054 0.000 1.035 204 T CA 2.571 64.769 62.100 0.164 0.000 1.151 204 T CB -1.052 67.935 68.868 0.198 0.000 0.862 204 T HN 0.548 nan 8.240 nan 0.000 0.438 205 P HA -0.046 nan 4.420 nan 0.000 0.218 205 P C 1.047 178.167 177.300 -0.299 0.000 1.148 205 P CA 1.024 64.013 63.100 -0.185 0.000 0.822 205 P CB -0.105 31.481 31.700 -0.190 0.000 0.784 206 D N -0.642 119.524 120.400 -0.389 0.000 2.097 206 D HA -0.092 4.549 4.640 0.001 0.000 0.197 206 D C 2.285 178.008 176.300 -0.963 0.000 0.984 206 D CA 1.709 55.304 54.000 -0.675 0.000 0.826 206 D CB -1.059 39.367 40.800 -0.624 0.000 0.973 206 D HN 0.166 nan 8.370 nan 0.000 0.460 207 G N 0.943 109.165 108.800 -0.964 0.000 2.418 207 G HA2 -0.187 3.773 3.960 0.001 0.000 0.217 207 G HA3 -0.187 3.773 3.960 0.001 0.000 0.217 207 G C 1.903 176.161 174.900 -1.070 0.000 1.158 207 G CA 0.658 44.838 45.100 -1.534 0.000 0.771 207 G HN 0.215 nan 8.290 nan 0.000 0.545 208 V N 0.677 120.184 119.914 -0.679 0.000 2.343 208 V HA -0.257 3.864 4.120 0.001 0.000 0.247 208 V C 2.771 178.788 176.094 -0.128 0.000 1.051 208 V CA 2.314 64.495 62.300 -0.198 0.000 1.036 208 V CB -0.488 31.316 31.823 -0.032 0.000 0.654 208 V HN 0.535 nan 8.190 nan 0.000 0.451 209 Q N -1.012 118.683 119.800 -0.175 0.000 2.084 209 Q HA -0.221 4.119 4.340 0.001 0.000 0.202 209 Q C 2.292 178.349 176.000 0.094 0.000 0.978 209 Q CA 1.847 57.622 55.803 -0.046 0.000 0.844 209 Q CB -0.163 28.531 28.738 -0.073 0.000 0.898 209 Q HN 0.662 nan 8.270 nan 0.000 0.426 210 Y N 0.320 120.540 120.300 -0.135 0.000 2.352 210 Y HA -0.181 4.370 4.550 0.001 0.000 0.292 210 Y C 2.128 177.985 175.900 -0.071 0.000 1.136 210 Y CA 0.487 58.525 58.100 -0.103 0.000 1.227 210 Y CB -0.477 37.905 38.460 -0.130 0.000 0.991 210 Y HN 0.254 nan 8.280 nan 0.000 0.545 211 L N 0.336 121.611 121.223 0.087 0.000 2.102 211 L HA -0.098 4.242 4.340 0.001 0.000 0.202 211 L C 2.175 179.087 176.870 0.071 0.000 1.076 211 L CA 1.768 56.655 54.840 0.079 0.000 0.761 211 L CB -0.574 41.545 42.059 0.101 0.000 0.921 211 L HN 0.158 nan 8.230 nan 0.000 0.444 212 K N -0.070 120.366 120.400 0.060 0.000 2.076 212 K HA -0.065 4.255 4.320 0.001 0.000 0.204 212 K C 0.399 177.029 176.600 0.049 0.000 1.051 212 K CA 0.342 56.661 56.287 0.055 0.000 0.949 212 K CB 0.246 32.774 32.500 0.047 0.000 0.726 212 K HN 0.268 nan 8.250 nan 0.000 0.443 213 N N 1.500 120.232 118.700 0.053 0.000 2.495 213 N HA 0.100 4.840 4.740 0.001 0.000 0.280 213 N C -1.106 174.428 175.510 0.041 0.000 1.168 213 N CA -0.245 52.833 53.050 0.047 0.000 0.978 213 N CB 0.997 39.516 38.487 0.054 0.000 1.191 213 N HN 0.074 nan 8.380 nan 0.000 0.497 214 D N 0.820 121.238 120.400 0.030 0.000 2.175 214 D HA 0.301 4.941 4.640 0.001 0.000 0.248 214 D C -1.817 174.491 176.300 0.013 0.000 1.047 214 D CA -0.808 53.204 54.000 0.019 0.000 0.883 214 D CB 0.877 41.688 40.800 0.018 0.000 1.180 214 D HN 0.345 nan 8.370 nan 0.000 0.438 215 P HA 0.145 nan 4.420 nan 0.000 0.276 215 P C -0.283 177.004 177.300 -0.023 0.000 1.235 215 P CA -0.305 62.787 63.100 -0.013 0.000 0.772 215 P CB 1.147 32.831 31.700 -0.028 0.000 0.871 216 E N 2.041 122.234 120.200 -0.011 0.000 2.366 216 E HA -0.015 4.336 4.350 0.001 0.000 0.266 216 E C 0.317 176.888 176.600 -0.049 0.000 1.015 216 E CA 0.033 56.428 56.400 -0.007 0.000 0.906 216 E CB 0.495 30.203 29.700 0.014 0.000 0.979 216 E HN 0.317 nan 8.360 nan 0.000 0.443 217 K N 3.405 123.757 120.400 -0.080 0.000 2.391 217 K HA 0.270 4.591 4.320 0.001 0.000 0.197 217 K C -0.154 176.386 176.600 -0.100 0.000 1.087 217 K CA 0.050 56.235 56.287 -0.171 0.000 1.012 217 K CB 0.648 32.847 32.500 -0.502 0.000 0.925 217 K HN 0.433 nan 8.250 nan 0.000 0.547 218 L N 0.614 121.824 121.223 -0.023 0.000 2.388 218 L HA 0.283 4.623 4.340 0.001 0.000 0.264 218 L C -0.033 176.830 176.870 -0.011 0.000 0.998 218 L CA -0.642 54.177 54.840 -0.035 0.000 0.817 218 L CB 2.209 44.303 42.059 0.058 0.000 1.338 218 L HN -0.040 nan 8.230 nan 0.000 0.414 219 D N 1.238 121.603 120.400 -0.060 0.000 2.327 219 D HA 0.205 4.846 4.640 0.001 0.000 0.205 219 D C 0.269 176.618 176.300 0.082 0.000 0.989 219 D CA 0.599 54.621 54.000 0.036 0.000 0.873 219 D CB 1.214 42.076 40.800 0.103 0.000 0.955 219 D HN 0.510 nan 8.370 nan 0.000 0.515 220 A N 0.319 123.166 122.820 0.045 0.000 2.574 220 A HA 0.528 4.848 4.320 0.001 0.000 0.297 220 A C -1.994 175.739 177.584 0.248 0.000 1.062 220 A CA -0.619 51.498 52.037 0.133 0.000 0.686 220 A CB 1.746 20.793 19.000 0.079 0.000 1.285 220 A HN -0.007 nan 8.150 nan 0.000 0.403 221 F N 1.989 121.994 119.950 0.092 0.000 2.539 221 F HA 0.735 5.263 4.527 0.001 0.000 0.318 221 F C -1.266 174.613 175.800 0.131 0.000 1.135 221 F CA -1.355 56.711 58.000 0.110 0.000 0.915 221 F CB 1.202 40.253 39.000 0.086 0.000 1.176 221 F HN 0.452 nan 8.300 nan 0.000 0.440 222 I N 7.874 128.276 120.570 -0.280 0.000 2.339 222 I HA 0.521 4.692 4.170 0.001 0.000 0.290 222 I C -0.503 175.285 176.117 -0.549 0.000 0.994 222 I CA -0.454 60.704 61.300 -0.237 0.000 1.191 222 I CB 1.590 39.648 38.000 0.097 0.000 1.343 222 I HN 0.690 nan 8.210 nan 0.000 0.458 223 M N 4.718 124.036 119.600 -0.471 0.000 2.949 223 M HA 0.347 4.827 4.480 0.001 0.000 0.270 223 M C -1.848 174.314 176.300 -0.230 0.000 1.221 223 M CA -0.625 54.442 55.300 -0.389 0.000 0.818 223 M CB 1.408 33.664 32.600 -0.573 0.000 1.635 223 M HN 0.291 nan 8.290 nan 0.000 0.492 224 D N 2.159 122.468 120.400 -0.152 0.000 2.648 224 D HA -0.013 4.628 4.640 0.001 0.000 0.229 224 D C 0.574 176.840 176.300 -0.057 0.000 1.119 224 D CA 0.533 54.468 54.000 -0.108 0.000 0.850 224 D CB 0.556 41.362 40.800 0.009 0.000 1.169 224 D HN 0.546 nan 8.370 nan 0.000 0.489 225 K N 2.117 122.464 120.400 -0.089 0.000 2.148 225 K HA -0.133 4.188 4.320 0.001 0.000 0.204 225 K C 1.772 178.434 176.600 0.104 0.000 1.050 225 K CA 0.972 57.250 56.287 -0.015 0.000 0.942 225 K CB 0.054 32.518 32.500 -0.060 0.000 0.724 225 K HN 0.447 nan 8.250 nan 0.000 0.446 226 A N 1.078 123.983 122.820 0.142 0.000 1.978 226 A HA -0.131 4.190 4.320 0.001 0.000 0.220 226 A C 1.979 179.816 177.584 0.421 0.000 1.170 226 A CA 1.221 53.455 52.037 0.327 0.000 0.636 226 A CB -0.441 18.795 19.000 0.393 0.000 0.810 226 A HN 0.286 nan 8.150 nan 0.000 0.448 227 L N -0.978 120.427 121.223 0.303 0.000 2.131 227 L HA -0.050 4.291 4.340 0.001 0.000 0.206 227 L C 2.443 179.484 176.870 0.285 0.000 1.087 227 L CA 0.600 55.616 54.840 0.293 0.000 0.767 227 L CB -0.509 41.672 42.059 0.204 0.000 0.917 227 L HN 0.340 nan 8.230 nan 0.000 0.441 228 L N -0.381 120.970 121.223 0.212 0.000 2.093 228 L HA -0.190 4.150 4.340 0.001 0.000 0.208 228 L C 2.158 179.155 176.870 0.213 0.000 1.085 228 L CA 0.968 55.925 54.840 0.194 0.000 0.755 228 L CB -0.607 41.526 42.059 0.123 0.000 0.904 228 L HN 0.254 nan 8.230 nan 0.000 0.435 229 D N -0.726 119.820 120.400 0.244 0.000 2.144 229 D HA -0.223 4.417 4.640 0.001 0.000 0.199 229 D C 1.901 178.395 176.300 0.322 0.000 0.984 229 D CA 1.131 55.284 54.000 0.255 0.000 0.834 229 D CB -0.154 40.804 40.800 0.263 0.000 0.955 229 D HN 0.284 nan 8.370 nan 0.000 0.465 230 Y N 2.004 122.482 120.300 0.295 0.000 2.128 230 Y HA -0.199 4.351 4.550 0.001 0.000 0.284 230 Y C 2.073 178.050 175.900 0.129 0.000 1.154 230 Y CA 1.535 59.747 58.100 0.187 0.000 1.149 230 Y CB 0.062 38.517 38.460 -0.009 0.000 0.976 230 Y HN -0.140 nan 8.280 nan 0.000 0.505 231 E N -0.423 119.847 120.200 0.116 0.000 2.110 231 E HA -0.153 4.198 4.350 0.001 0.000 0.193 231 E C 2.448 179.046 176.600 -0.004 0.000 0.988 231 E CA 1.345 57.756 56.400 0.018 0.000 0.804 231 E CB -0.525 29.252 29.700 0.128 0.000 0.745 231 E HN 0.419 nan 8.360 nan 0.000 0.458 232 V N 1.914 121.863 119.914 0.057 0.000 2.407 232 V HA -0.249 3.871 4.120 0.001 0.000 0.248 232 V C 2.593 178.697 176.094 0.017 0.000 1.055 232 V CA 2.027 64.359 62.300 0.053 0.000 1.049 232 V CB -0.704 31.170 31.823 0.085 0.000 0.662 232 V HN 0.332 nan 8.190 nan 0.000 0.455 233 S N 0.963 116.663 115.700 -0.001 0.000 2.453 233 S HA -0.058 4.412 4.470 0.001 0.000 0.231 233 S C 1.674 176.228 174.600 -0.076 0.000 1.005 233 S CA 1.361 59.556 58.200 -0.009 0.000 0.949 233 S CB -0.589 62.638 63.200 0.044 0.000 0.774 233 S HN 0.783 nan 8.310 nan 0.000 0.510 234 I N -0.828 119.644 120.570 -0.164 0.000 3.904 234 I HA 0.381 4.552 4.170 0.001 0.000 0.333 234 I C -0.153 175.928 176.117 -0.060 0.000 1.361 234 I CA -0.529 60.686 61.300 -0.140 0.000 1.116 234 I CB -0.209 37.642 38.000 -0.248 0.000 1.028 234 I HN -0.076 nan 8.210 nan 0.000 0.398 235 D N 2.315 122.696 120.400 -0.031 0.000 2.358 235 D HA 0.307 4.947 4.640 0.001 0.000 0.258 235 D C 1.233 177.537 176.300 0.006 0.000 1.223 235 D CA 0.403 54.403 54.000 0.000 0.000 0.886 235 D CB 1.905 42.716 40.800 0.018 0.000 1.120 235 D HN 0.322 nan 8.370 nan 0.000 0.482 236 A N 4.260 127.086 122.820 0.010 0.000 1.873 236 A HA -0.135 4.185 4.320 0.001 0.000 0.215 236 A C 1.567 179.161 177.584 0.017 0.000 1.186 236 A CA 1.066 53.111 52.037 0.013 0.000 0.616 236 A CB -0.151 18.858 19.000 0.015 0.000 0.823 236 A HN 0.636 nan 8.150 nan 0.000 0.442 237 D N -1.089 119.322 120.400 0.020 0.000 2.363 237 D HA 0.057 4.697 4.640 0.001 0.000 0.226 237 D C 0.375 176.689 176.300 0.024 0.000 1.020 237 D CA 0.573 54.586 54.000 0.022 0.000 0.892 237 D CB -0.692 40.123 40.800 0.023 0.000 0.900 237 D HN 0.369 nan 8.370 nan 0.000 0.531 238 C N 1.234 120.549 119.300 0.024 0.000 3.899 238 C HA -0.168 4.293 4.460 0.001 0.000 0.297 238 C C 1.439 176.449 174.990 0.032 0.000 1.371 238 C CA 0.734 59.768 59.018 0.028 0.000 2.088 238 C CB -2.273 25.483 27.740 0.026 0.000 1.346 238 C HN 0.505 nan 8.230 nan 0.000 0.658 239 K N -1.038 119.383 120.400 0.035 0.000 2.438 239 K HA 0.559 4.879 4.320 0.001 0.000 0.205 239 K C -0.040 176.589 176.600 0.048 0.000 1.033 239 K CA -0.193 56.118 56.287 0.039 0.000 1.089 239 K CB 0.553 33.075 32.500 0.037 0.000 0.857 239 K HN 0.572 nan 8.250 nan 0.000 0.522 240 L N 1.945 123.200 121.223 0.052 0.000 2.354 240 L HA 0.603 4.943 4.340 0.001 0.000 0.269 240 L C -1.056 175.854 176.870 0.066 0.000 1.005 240 L CA -1.542 53.337 54.840 0.065 0.000 0.819 240 L CB 1.865 43.967 42.059 0.071 0.000 1.311 240 L HN 0.099 nan 8.230 nan 0.000 0.423 241 L N -0.483 120.785 121.223 0.075 0.000 2.568 241 L HA 0.814 5.155 4.340 0.001 0.000 0.257 241 L C -0.358 176.562 176.870 0.083 0.000 1.024 241 L CA -0.531 54.353 54.840 0.073 0.000 0.854 241 L CB 1.692 43.788 42.059 0.061 0.000 1.460 241 L HN 0.534 nan 8.230 nan 0.000 0.409 242 T N -0.412 114.189 114.554 0.079 0.000 2.859 242 T HA 0.863 5.213 4.350 0.001 0.000 0.281 242 T C -0.064 174.680 174.700 0.072 0.000 1.005 242 T CA -0.269 61.880 62.100 0.081 0.000 1.025 242 T CB 1.552 70.468 68.868 0.079 0.000 0.977 242 T HN 1.426 nan 8.240 nan 0.000 0.458 243 V N -1.452 118.508 119.914 0.077 0.000 3.102 243 V HA 1.021 5.141 4.120 0.001 0.000 0.312 243 V C 0.389 176.532 176.094 0.082 0.000 1.135 243 V CA -0.185 62.156 62.300 0.068 0.000 1.022 243 V CB 0.820 32.677 31.823 0.058 0.000 1.056 243 V HN 1.884 nan 8.190 nan 0.000 0.436 244 G N 1.279 110.120 108.800 0.067 0.000 2.746 244 G HA2 -0.052 3.909 3.960 0.001 0.000 0.685 244 G HA3 -0.052 3.909 3.960 0.001 0.000 0.685 244 G C -0.626 174.336 174.900 0.103 0.000 1.350 244 G CA -0.449 44.697 45.100 0.076 0.000 0.837 244 G HN 1.004 nan 8.290 nan 0.000 0.564 245 K N 0.698 121.163 120.400 0.109 0.000 2.219 245 K HA 0.372 4.692 4.320 0.001 0.000 0.258 245 K C -1.937 174.790 176.600 0.212 0.000 1.008 245 K CA -1.038 55.325 56.287 0.126 0.000 0.928 245 K CB 0.380 32.949 32.500 0.115 0.000 0.983 245 K HN 0.343 nan 8.250 nan 0.000 0.484 246 P HA 0.159 nan 4.420 nan 0.000 0.272 246 P C -0.770 176.692 177.300 0.270 0.000 1.230 246 P CA -0.021 63.155 63.100 0.126 0.000 0.788 246 P CB 0.238 31.951 31.700 0.021 0.000 0.949 247 F N -3.118 116.788 119.950 -0.074 0.000 2.703 247 F HA 0.648 5.176 4.527 0.001 0.000 0.308 247 F C -0.480 175.167 175.800 -0.256 0.000 1.126 247 F CA -1.319 56.613 58.000 -0.113 0.000 0.959 247 F CB 0.720 39.682 39.000 -0.064 0.000 1.297 247 F HN 0.518 nan 8.300 nan 0.000 0.441 248 A N 1.965 124.638 122.820 -0.245 0.000 2.610 248 A HA -0.210 4.110 4.320 0.001 0.000 0.299 248 A C -0.333 177.025 177.584 -0.377 0.000 1.487 248 A CA 0.696 52.452 52.037 -0.468 0.000 0.743 248 A CB -2.613 15.776 19.000 -1.017 0.000 1.070 248 A HN 0.792 nan 8.150 nan 0.000 0.439 249 I N 0.188 120.605 120.570 -0.256 0.000 2.598 249 I HA 0.249 4.420 4.170 0.001 0.000 0.284 249 I C 0.810 176.791 176.117 -0.228 0.000 1.140 249 I CA 0.860 62.016 61.300 -0.241 0.000 1.420 249 I CB 0.498 38.389 38.000 -0.182 0.000 1.387 249 I HN 0.523 nan 8.210 nan 0.000 0.553 250 E N 3.756 123.798 120.200 -0.264 0.000 2.340 250 E HA 0.499 4.849 4.350 0.001 0.000 0.273 250 E C -0.323 176.085 176.600 -0.320 0.000 0.891 250 E CA -0.877 55.364 56.400 -0.266 0.000 0.757 250 E CB 2.052 31.602 29.700 -0.250 0.000 1.231 250 E HN 0.679 nan 8.360 nan 0.000 0.439 251 G N 0.767 109.380 108.800 -0.312 0.000 2.507 251 G HA2 0.297 4.258 3.960 0.001 0.000 0.271 251 G HA3 0.297 4.258 3.960 0.001 0.000 0.271 251 G C -1.105 173.599 174.900 -0.327 0.000 1.189 251 G CA -0.156 44.739 45.100 -0.342 0.000 0.859 251 G HN 0.232 nan 8.290 nan 0.000 0.542 252 Y N -0.209 119.786 120.300 -0.508 0.000 2.330 252 Y HA 0.631 5.181 4.550 0.000 0.000 0.336 252 Y C 0.830 176.284 175.900 -0.743 0.000 1.036 252 Y CA -1.184 56.502 58.100 -0.688 0.000 1.125 252 Y CB 1.765 39.613 38.460 -1.021 0.000 1.194 252 Y HN 0.696 nan 8.280 nan 0.000 0.469 253 G N 2.456 111.151 108.800 -0.174 0.000 2.680 253 G HA2 0.636 4.596 3.960 0.001 0.000 0.290 253 G HA3 0.636 4.596 3.960 0.001 0.000 0.290 253 G C -1.334 173.867 174.900 0.502 0.000 1.355 253 G CA -0.959 44.237 45.100 0.160 0.000 0.903 253 G HN 0.511 nan 8.290 nan 0.000 0.474 254 I N 0.854 121.732 120.570 0.514 0.000 2.474 254 I HA 0.392 4.563 4.170 0.001 0.000 0.287 254 I C 1.063 177.363 176.117 0.305 0.000 1.048 254 I CA -0.246 61.297 61.300 0.406 0.000 1.383 254 I CB 1.426 39.587 38.000 0.267 0.000 1.412 254 I HN 0.482 nan 8.210 nan 0.000 0.531 255 G N 6.746 115.708 108.800 0.270 0.000 2.356 255 G HA2 0.700 4.660 3.960 0.001 0.000 0.322 255 G HA3 0.700 4.660 3.960 0.001 0.000 0.322 255 G C -0.905 173.965 174.900 -0.050 0.000 1.125 255 G CA -0.355 44.740 45.100 -0.009 0.000 0.885 255 G HN 0.432 nan 8.290 nan 0.000 0.467 256 L N 2.165 123.291 121.223 -0.162 0.000 2.341 256 L HA 0.524 4.864 4.340 0.001 0.000 0.254 256 L C -2.189 174.593 176.870 -0.147 0.000 1.040 256 L CA -2.267 52.503 54.840 -0.116 0.000 0.837 256 L CB 3.260 45.265 42.059 -0.089 0.000 1.425 256 L HN 0.313 nan 8.230 nan 0.000 0.414 257 P HA 0.110 nan 4.420 nan 0.000 0.270 257 P C -2.683 174.553 177.300 -0.107 0.000 1.223 257 P CA -1.251 61.789 63.100 -0.100 0.000 0.785 257 P CB -0.601 31.062 31.700 -0.062 0.000 0.923 258 P HA -0.026 nan 4.420 nan 0.000 0.268 258 P C -0.286 176.977 177.300 -0.061 0.000 1.205 258 P CA 0.385 63.429 63.100 -0.093 0.000 0.771 258 P CB -0.298 31.353 31.700 -0.083 0.000 0.858 259 N N -1.498 117.171 118.700 -0.052 0.000 2.741 259 N HA -0.186 4.555 4.740 0.001 0.000 0.250 259 N C -0.050 175.440 175.510 -0.033 0.000 1.115 259 N CA 0.580 53.609 53.050 -0.035 0.000 0.724 259 N CB -1.810 36.660 38.487 -0.027 0.000 1.090 259 N HN 0.467 nan 8.380 nan 0.000 0.558 260 S N 0.822 116.497 115.700 -0.042 0.000 2.549 260 S HA 0.147 4.618 4.470 0.001 0.000 0.286 260 S C -0.691 173.894 174.600 -0.026 0.000 1.314 260 S CA -1.143 57.034 58.200 -0.038 0.000 1.062 260 S CB 0.802 63.972 63.200 -0.050 0.000 0.865 260 S HN 0.139 nan 8.310 nan 0.000 0.498 261 P HA 0.020 nan 4.420 nan 0.000 0.237 261 P C 0.997 178.291 177.300 -0.010 0.000 1.178 261 P CA 0.606 63.699 63.100 -0.012 0.000 0.766 261 P CB 0.048 31.743 31.700 -0.008 0.000 0.876 262 L N -1.070 120.141 121.223 -0.021 0.000 2.375 262 L HA 0.001 4.341 4.340 0.001 0.000 0.215 262 L C 2.319 179.186 176.870 -0.006 0.000 1.108 262 L CA 0.965 55.794 54.840 -0.018 0.000 0.830 262 L CB -1.357 40.670 42.059 -0.053 0.000 0.959 262 L HN -0.048 nan 8.230 nan 0.000 0.457 263 T N -0.054 114.494 114.554 -0.009 0.000 2.684 263 T HA -0.192 4.158 4.350 0.001 0.000 0.267 263 T C 2.178 176.888 174.700 0.017 0.000 1.036 263 T CA 1.893 63.996 62.100 0.004 0.000 1.148 263 T CB -0.235 68.631 68.868 -0.004 0.000 0.863 263 T HN 0.544 nan 8.240 nan 0.000 0.436 264 S N 2.421 118.128 115.700 0.011 0.000 2.382 264 S HA -0.141 4.329 4.470 0.001 0.000 0.228 264 S C 1.957 176.565 174.600 0.013 0.000 1.027 264 S CA 0.931 59.139 58.200 0.013 0.000 0.991 264 S CB -0.526 62.679 63.200 0.009 0.000 0.823 264 S HN 0.415 nan 8.310 nan 0.000 0.469 265 N N 2.008 120.717 118.700 0.016 0.000 2.142 265 N HA 0.070 4.811 4.740 0.001 0.000 0.186 265 N C 1.846 177.366 175.510 0.016 0.000 1.023 265 N CA 1.567 54.628 53.050 0.018 0.000 0.852 265 N CB -0.455 38.052 38.487 0.033 0.000 0.998 265 N HN 0.479 nan 8.380 nan 0.000 0.424 266 I N 0.949 121.539 120.570 0.033 0.000 2.252 266 I HA -0.194 3.976 4.170 0.001 0.000 0.245 266 I C 2.166 178.295 176.117 0.020 0.000 1.102 266 I CA 0.743 62.069 61.300 0.043 0.000 1.385 266 I CB -0.229 37.814 38.000 0.072 0.000 1.064 266 I HN 0.002 nan 8.210 nan 0.000 0.414 267 S N 0.368 116.087 115.700 0.033 0.000 2.370 267 S HA -0.252 4.218 4.470 0.001 0.000 0.226 267 S C 1.929 176.527 174.600 -0.002 0.000 1.033 267 S CA 1.796 60.018 58.200 0.036 0.000 1.011 267 S CB -0.279 62.945 63.200 0.041 0.000 0.852 267 S HN 0.449 nan 8.310 nan 0.000 0.457 268 E N 1.427 121.615 120.200 -0.019 0.000 2.150 268 E HA -0.051 4.300 4.350 0.001 0.000 0.193 268 E C 1.803 178.339 176.600 -0.108 0.000 0.985 268 E CA 0.969 57.348 56.400 -0.035 0.000 0.814 268 E CB -0.389 29.299 29.700 -0.020 0.000 0.752 268 E HN 0.483 nan 8.360 nan 0.000 0.466 269 L N -0.074 121.035 121.223 -0.190 0.000 2.072 269 L HA -0.067 4.274 4.340 0.001 0.000 0.205 269 L C 2.496 178.912 176.870 -0.757 0.000 1.079 269 L CA 0.917 55.460 54.840 -0.496 0.000 0.752 269 L CB -0.323 41.437 42.059 -0.499 0.000 0.906 269 L HN 0.200 nan 8.230 nan 0.000 0.436 270 I N -0.947 119.416 120.570 -0.346 0.000 2.226 270 I HA -0.327 3.844 4.170 0.001 0.000 0.245 270 I C 2.835 178.974 176.117 0.037 0.000 1.100 270 I CA 1.387 62.639 61.300 -0.079 0.000 1.374 270 I CB -0.236 37.851 38.000 0.145 0.000 1.057 270 I HN 0.236 nan 8.210 nan 0.000 0.413 271 S N 0.147 115.855 115.700 0.014 0.000 2.368 271 S HA -0.297 4.173 4.470 0.001 0.000 0.225 271 S C 2.082 176.750 174.600 0.113 0.000 1.030 271 S CA 1.843 60.084 58.200 0.069 0.000 0.999 271 S CB -0.276 62.951 63.200 0.044 0.000 0.844 271 S HN 0.486 nan 8.310 nan 0.000 0.459 272 Q N -1.175 118.660 119.800 0.059 0.000 2.084 272 Q HA -0.159 4.181 4.340 0.001 0.000 0.202 272 Q C 1.783 178.030 176.000 0.411 0.000 0.978 272 Q CA 1.706 57.624 55.803 0.193 0.000 0.844 272 Q CB -0.300 28.449 28.738 0.018 0.000 0.898 272 Q HN 0.684 nan 8.270 nan 0.000 0.426 273 Y N 0.981 121.415 120.300 0.223 0.000 2.181 273 Y HA -0.144 4.406 4.550 -0.001 0.000 0.288 273 Y C 2.200 178.291 175.900 0.319 0.000 1.146 273 Y CA 1.017 59.292 58.100 0.291 0.000 1.164 273 Y CB -0.473 38.213 38.460 0.378 0.000 0.982 273 Y HN 0.120 nan 8.280 nan 0.000 0.515 274 K N -0.321 120.330 120.400 0.417 0.000 2.026 274 K HA -0.102 4.218 4.320 0.001 0.000 0.208 274 K C 2.025 178.747 176.600 0.204 0.000 1.048 274 K CA 1.656 58.115 56.287 0.285 0.000 0.929 274 K CB -0.324 32.304 32.500 0.213 0.000 0.713 274 K HN 0.079 nan 8.250 nan 0.000 0.439 275 S N 0.230 116.038 115.700 0.180 0.000 2.607 275 S HA -0.040 4.430 4.470 0.001 0.000 0.224 275 S C 0.482 174.982 174.600 -0.166 0.000 0.969 275 S CA 0.709 58.916 58.200 0.012 0.000 0.927 275 S CB -0.102 63.078 63.200 -0.033 0.000 0.772 275 S HN 0.348 nan 8.310 nan 0.000 0.533 276 H N -0.627 118.531 119.070 0.146 0.000 2.662 276 H HA 0.390 4.947 4.556 0.001 0.000 0.268 276 H C 1.362 176.779 175.328 0.148 0.000 1.152 276 H CA 0.141 56.267 56.048 0.130 0.000 1.072 276 H CB 0.453 30.292 29.762 0.128 0.000 1.660 276 H HN 0.302 nan 8.280 nan 0.000 0.584 277 G N 0.445 109.381 108.800 0.225 0.000 2.179 277 G HA2 -0.397 3.564 3.960 0.001 0.000 0.260 277 G HA3 -0.397 3.564 3.960 0.001 0.000 0.260 277 G C 0.965 176.007 174.900 0.237 0.000 0.977 277 G CA 0.493 45.703 45.100 0.184 0.000 0.641 277 G HN 0.428 nan 8.290 nan 0.000 0.533 278 F N 0.636 120.661 119.950 0.124 0.000 2.186 278 F HA 0.218 4.746 4.527 0.003 0.000 0.299 278 F C 2.438 178.286 175.800 0.080 0.000 1.090 278 F CA 2.312 60.345 58.000 0.054 0.000 1.307 278 F CB -0.134 38.839 39.000 -0.046 0.000 1.019 278 F HN 0.195 nan 8.300 nan 0.000 0.489 279 M N 0.223 119.897 119.600 0.124 0.000 2.296 279 M HA -0.127 4.354 4.480 0.001 0.000 0.265 279 M C 1.580 177.963 176.300 0.139 0.000 1.064 279 M CA 1.121 56.480 55.300 0.099 0.000 1.109 279 M CB -0.853 31.941 32.600 0.323 0.000 1.396 279 M HN -0.034 nan 8.290 nan 0.000 0.430 280 D N -0.719 119.750 120.400 0.116 0.000 2.144 280 D HA -0.079 4.561 4.640 0.001 0.000 0.200 280 D C 2.179 178.543 176.300 0.105 0.000 0.978 280 D CA 1.037 55.106 54.000 0.115 0.000 0.833 280 D CB -0.172 40.673 40.800 0.076 0.000 0.961 280 D HN 0.133 nan 8.370 nan 0.000 0.470 281 V N 1.003 120.933 119.914 0.027 0.000 2.343 281 V HA -0.199 3.921 4.120 0.001 0.000 0.247 281 V C 2.571 178.616 176.094 -0.082 0.000 1.051 281 V CA 1.133 63.422 62.300 -0.019 0.000 1.036 281 V CB -0.411 31.408 31.823 -0.008 0.000 0.654 281 V HN 0.219 nan 8.190 nan 0.000 0.451 282 L N -0.833 120.248 121.223 -0.236 0.000 2.093 282 L HA -0.174 4.166 4.340 0.001 0.000 0.208 282 L C 2.632 179.621 176.870 0.199 0.000 1.085 282 L CA 1.701 56.385 54.840 -0.260 0.000 0.755 282 L CB -0.895 40.601 42.059 -0.939 0.000 0.904 282 L HN 0.461 nan 8.230 nan 0.000 0.435 283 H N 0.719 119.972 119.070 0.306 0.000 2.321 283 H HA -0.175 4.382 4.556 0.001 0.000 0.300 283 H C 1.636 177.179 175.328 0.358 0.000 1.087 283 H CA 1.946 58.312 56.048 0.530 0.000 1.319 283 H CB 0.188 30.192 29.762 0.403 0.000 1.379 283 H HN 0.316 nan 8.280 nan 0.000 0.501 284 D N 0.581 121.176 120.400 0.325 0.000 2.144 284 D HA -0.137 4.503 4.640 0.001 0.000 0.199 284 D C 2.269 178.601 176.300 0.053 0.000 0.984 284 D CA 0.877 54.993 54.000 0.194 0.000 0.834 284 D CB -0.166 40.702 40.800 0.112 0.000 0.955 284 D HN 0.385 nan 8.370 nan 0.000 0.465 285 K N -0.611 119.748 120.400 -0.069 0.000 2.057 285 K HA -0.136 4.184 4.320 0.001 0.000 0.207 285 K C 1.713 178.042 176.600 -0.453 0.000 1.049 285 K CA 1.117 57.179 56.287 -0.374 0.000 0.931 285 K CB -0.068 32.053 32.500 -0.631 0.000 0.714 285 K HN 0.191 nan 8.250 nan 0.000 0.440 286 W N -0.985 120.354 121.300 0.066 0.000 2.907 286 W HA 0.184 4.844 4.660 0.000 0.000 0.271 286 W C 0.266 176.743 176.519 -0.069 0.000 1.253 286 W CA -0.714 56.629 57.345 -0.003 0.000 1.501 286 W CB 0.246 29.688 29.460 -0.031 0.000 1.047 286 W HN -0.070 nan 8.180 nan 0.000 0.610 287 Y N 0.000 120.375 120.300 0.125 0.000 2.660 287 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 287 Y CA 0.000 58.172 58.100 0.121 0.000 1.940 287 Y CB 0.000 38.357 38.460 -0.172 0.000 1.050 287 Y HN 0.000 nan 8.280 nan 0.000 0.758