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_B 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 0.000 176.672 176.600 0.120 0.000 0.988 4 K CA 0.000 56.343 56.287 0.093 0.000 0.838 4 K CB 0.000 32.544 32.500 0.074 0.000 1.064 5 L N 2.984 124.302 121.223 0.158 0.000 2.436 5 L HA 0.370 4.711 4.340 0.001 0.000 0.265 5 L C 0.066 177.066 176.870 0.215 0.000 1.168 5 L CA -0.662 54.269 54.840 0.151 0.000 0.815 5 L CB 0.656 42.780 42.059 0.108 0.000 1.109 5 L HN 0.635 nan 8.230 nan 0.000 0.462 6 H N 2.289 121.396 119.070 0.061 0.000 2.505 6 H HA 0.603 5.160 4.556 0.001 0.000 0.338 6 H C -1.220 174.115 175.328 0.011 0.000 1.057 6 H CA -0.405 55.679 56.048 0.061 0.000 1.202 6 H CB 1.068 30.845 29.762 0.025 0.000 1.466 6 H HN 0.335 nan 8.280 nan 0.000 0.499 7 L N 4.784 125.750 121.223 -0.430 0.000 2.365 7 L HA 0.513 4.854 4.340 0.001 0.000 0.273 7 L C -0.114 176.543 176.870 -0.354 0.000 1.000 7 L CA -0.994 53.636 54.840 -0.350 0.000 0.819 7 L CB 2.132 43.926 42.059 -0.441 0.000 1.284 7 L HN 0.509 nan 8.230 nan 0.000 0.418 8 R N 1.983 122.369 120.500 -0.190 0.000 2.207 8 R HA 0.557 4.897 4.340 0.001 0.000 0.334 8 R C -1.350 174.948 176.300 -0.004 0.000 1.013 8 R CA -0.398 55.648 56.100 -0.088 0.000 0.858 8 R CB 1.105 31.404 30.300 -0.002 0.000 1.094 8 R HN 0.440 nan 8.270 nan 0.000 0.457 9 V N 5.678 125.595 119.914 0.005 0.000 2.398 9 V HA 0.289 4.410 4.120 0.001 0.000 0.286 9 V C -0.239 175.757 176.094 -0.162 0.000 1.026 9 V CA -0.745 61.509 62.300 -0.077 0.000 0.868 9 V CB 1.581 33.312 31.823 -0.153 0.000 0.982 9 V HN 0.550 nan 8.190 nan 0.000 0.443 10 V N 4.933 124.655 119.914 -0.320 0.000 2.539 10 V HA 0.756 4.877 4.120 0.001 0.000 0.292 10 V C 0.148 175.965 176.094 -0.462 0.000 1.045 10 V CA 0.439 62.306 62.300 -0.721 0.000 0.945 10 V CB 2.025 33.435 31.823 -0.689 0.000 0.993 10 V HN 1.059 nan 8.190 nan 0.000 0.464 11 T N 5.470 119.743 114.554 -0.468 0.000 2.804 11 T HA 0.662 5.013 4.350 0.001 0.000 0.290 11 T C -1.563 172.930 174.700 -0.345 0.000 1.099 11 T CA -0.559 61.344 62.100 -0.329 0.000 1.011 11 T CB 1.526 70.261 68.868 -0.221 0.000 1.291 11 T HN 0.797 nan 8.240 nan 0.000 0.523 12 L N 2.159 123.191 121.223 -0.319 0.000 2.493 12 L HA 0.603 4.944 4.340 0.001 0.000 0.265 12 L C -1.334 175.363 176.870 -0.288 0.000 0.954 12 L CA -1.038 53.585 54.840 -0.362 0.000 0.844 12 L CB 1.597 43.306 42.059 -0.583 0.000 1.302 12 L HN 0.531 nan 8.230 nan 0.000 0.405 13 I N 3.612 124.033 120.570 -0.249 0.000 2.421 13 I HA 0.320 4.491 4.170 0.001 0.000 0.291 13 I C -0.131 175.825 176.117 -0.269 0.000 1.089 13 I CA 0.225 61.395 61.300 -0.217 0.000 1.354 13 I CB 0.484 38.393 38.000 -0.152 0.000 1.413 13 I HN 0.583 nan 8.210 nan 0.000 0.513 14 E N 5.454 125.494 120.200 -0.267 0.000 2.313 14 E HA 0.323 4.674 4.350 0.001 0.000 0.280 14 E C -1.094 175.331 176.600 -0.293 0.000 0.898 14 E CA -0.493 55.754 56.400 -0.254 0.000 0.803 14 E CB 0.987 30.636 29.700 -0.085 0.000 1.286 14 E HN 0.551 nan 8.360 nan 0.000 0.401 15 H N 4.658 123.420 119.070 -0.514 0.000 2.652 15 H HA 0.225 4.782 4.556 0.002 0.000 0.349 15 H C -1.655 173.201 175.328 -0.786 0.000 1.099 15 H CA -1.987 53.486 56.048 -0.957 0.000 1.417 15 H CB 1.086 30.365 29.762 -0.805 0.000 1.457 15 H HN 0.348 nan 8.280 nan 0.000 0.568 16 P HA 0.044 nan 4.420 nan 0.000 0.259 16 P C 0.090 176.809 177.300 -0.968 0.000 1.530 16 P CA 0.122 62.505 63.100 -1.194 0.000 1.022 16 P CB -0.018 30.946 31.700 -1.227 0.000 1.514 17 F N 0.062 119.650 119.950 -0.602 0.000 2.187 17 F HA 0.015 4.543 4.527 0.002 0.000 0.295 17 F C 1.239 176.769 175.800 -0.449 0.000 1.091 17 F CA 1.032 58.761 58.000 -0.451 0.000 1.308 17 F CB -0.037 38.737 39.000 -0.377 0.000 1.030 17 F HN -0.274 nan 8.300 nan 0.000 0.487 18 V N -0.212 119.493 119.914 -0.348 0.000 2.668 18 V HA 0.317 4.438 4.120 0.001 0.000 0.304 18 V C -1.010 174.810 176.094 -0.457 0.000 1.071 18 V CA -1.038 61.060 62.300 -0.337 0.000 0.894 18 V CB 1.893 33.592 31.823 -0.208 0.000 1.008 18 V HN -0.148 nan 8.190 nan 0.000 0.425 19 F N 1.636 121.261 119.950 -0.541 0.000 2.556 19 F HA 0.832 5.359 4.527 0.001 0.000 0.327 19 F C 0.652 176.179 175.800 -0.454 0.000 1.059 19 F CA -0.583 57.052 58.000 -0.609 0.000 0.953 19 F CB 2.389 40.534 39.000 -1.425 0.000 1.227 19 F HN 0.551 nan 8.300 nan 0.000 0.478 20 T N -0.655 113.928 114.554 0.049 0.000 2.908 20 T HA 0.854 5.205 4.350 0.001 0.000 0.290 20 T C -0.763 174.121 174.700 0.307 0.000 1.034 20 T CA -1.041 61.156 62.100 0.162 0.000 1.010 20 T CB 2.337 71.281 68.868 0.126 0.000 1.068 20 T HN 0.848 nan 8.240 nan 0.000 0.481 21 R N 0.359 121.059 120.500 0.333 0.000 2.888 21 R HA 0.706 5.047 4.340 0.001 0.000 0.264 21 R C -0.981 175.412 176.300 0.156 0.000 1.045 21 R CA -1.077 55.168 56.100 0.242 0.000 0.962 21 R CB 1.054 31.486 30.300 0.219 0.000 1.210 21 R HN 0.424 nan 8.270 nan 0.000 0.479 22 E N 1.237 121.502 120.200 0.109 0.000 2.390 22 E HA 0.098 4.449 4.350 0.001 0.000 0.261 22 E C 0.240 176.883 176.600 0.071 0.000 1.076 22 E CA -0.318 56.131 56.400 0.081 0.000 0.905 22 E CB 1.134 30.870 29.700 0.059 0.000 0.984 22 E HN 0.480 nan 8.360 nan 0.000 0.427 23 V N -0.320 119.633 119.914 0.064 0.000 2.843 23 V HA 0.040 4.161 4.120 0.001 0.000 0.305 23 V C 0.444 176.560 176.094 0.036 0.000 1.065 23 V CA -0.944 61.388 62.300 0.054 0.000 1.116 23 V CB 0.362 32.217 31.823 0.052 0.000 0.968 23 V HN 0.610 nan 8.190 nan 0.000 0.487 24 D N 2.109 122.527 120.400 0.029 0.000 2.369 24 D HA 0.027 4.668 4.640 0.001 0.000 0.241 24 D C 0.411 176.720 176.300 0.015 0.000 1.271 24 D CA -0.308 53.702 54.000 0.018 0.000 0.942 24 D CB 0.205 41.012 40.800 0.011 0.000 1.129 24 D HN 0.569 nan 8.370 nan 0.000 0.476 25 D N -1.079 119.326 120.400 0.009 0.000 2.390 25 D HA -0.063 4.578 4.640 0.001 0.000 0.235 25 D C 0.612 176.916 176.300 0.006 0.000 1.040 25 D CA 0.484 54.487 54.000 0.006 0.000 0.923 25 D CB 0.004 40.807 40.800 0.004 0.000 0.886 25 D HN 0.547 nan 8.370 nan 0.000 0.532 26 E N -1.275 118.930 120.200 0.009 0.000 2.538 26 E HA 0.248 4.599 4.350 0.001 0.000 0.207 26 E C 1.291 177.900 176.600 0.015 0.000 1.002 26 E CA 0.259 56.665 56.400 0.010 0.000 0.952 26 E CB 0.490 30.196 29.700 0.009 0.000 1.031 26 E HN 0.095 nan 8.360 nan 0.000 0.476 27 G N 1.706 110.517 108.800 0.018 0.000 2.179 27 G HA2 -0.289 3.672 3.960 0.001 0.000 0.260 27 G HA3 -0.289 3.672 3.960 0.001 0.000 0.260 27 G C 0.223 175.144 174.900 0.035 0.000 0.977 27 G CA 0.553 45.667 45.100 0.025 0.000 0.641 27 G HN 0.240 nan 8.290 nan 0.000 0.533 28 L N -0.575 120.667 121.223 0.032 0.000 2.416 28 L HA 0.609 4.950 4.340 0.001 0.000 0.262 28 L C 0.593 177.487 176.870 0.041 0.000 1.093 28 L CA -1.037 53.825 54.840 0.037 0.000 0.801 28 L CB 1.758 43.834 42.059 0.027 0.000 1.191 28 L HN 0.115 nan 8.230 nan 0.000 0.459 29 c N 1.649 120.279 118.600 0.049 0.000 2.955 29 c HA 0.240 4.811 4.570 0.001 0.000 0.262 29 c C -1.010 173.103 174.090 0.038 0.000 1.279 29 c CA -0.918 55.444 56.329 0.055 0.000 1.615 29 c CB -0.428 42.136 42.510 0.089 0.000 1.755 29 c HN 0.663 nan 8.230 nan 0.000 0.452 30 P HA -0.197 nan 4.420 nan 0.000 0.219 30 P C 0.764 178.065 177.300 0.002 0.000 1.161 30 P CA 1.857 64.958 63.100 0.002 0.000 0.909 30 P CB 0.248 31.938 31.700 -0.018 0.000 0.793 31 A N -1.349 121.462 122.820 -0.015 0.000 3.105 31 A HA 0.618 4.939 4.320 0.001 0.000 0.297 31 A C 0.371 177.973 177.584 0.030 0.000 0.977 31 A CA 0.212 52.245 52.037 -0.007 0.000 1.020 31 A CB 0.057 19.020 19.000 -0.062 0.000 1.098 31 A HN 0.291 nan 8.150 nan 0.000 0.497 32 G N -0.805 108.045 108.800 0.083 0.000 2.606 32 G HA2 0.529 4.490 3.960 0.001 0.000 0.300 32 G HA3 0.529 4.490 3.960 0.001 0.000 0.300 32 G C -1.797 173.201 174.900 0.165 0.000 1.360 32 G CA -0.397 44.801 45.100 0.164 0.000 0.783 32 G HN 0.068 nan 8.290 nan 0.000 0.484 33 Q N 0.255 120.177 119.800 0.203 0.000 2.333 33 Q HA 0.384 4.725 4.340 0.001 0.000 0.265 33 Q C -0.561 175.559 176.000 0.200 0.000 0.989 33 Q CA -0.823 55.104 55.803 0.207 0.000 0.842 33 Q CB 2.395 31.307 28.738 0.290 0.000 1.262 33 Q HN 0.524 nan 8.270 nan 0.000 0.451 34 L N 3.697 125.023 121.223 0.172 0.000 2.490 34 L HA 0.101 4.442 4.340 0.001 0.000 0.274 34 L C -0.155 176.854 176.870 0.231 0.000 1.201 34 L CA 0.391 55.337 54.840 0.176 0.000 0.869 34 L CB 0.169 42.320 42.059 0.154 0.000 1.123 34 L HN 0.883 nan 8.230 nan 0.000 0.484 35 C N 3.713 123.148 119.300 0.225 0.000 3.340 35 C HA 0.719 5.180 4.460 0.001 0.000 0.333 35 C C -0.761 174.363 174.990 0.224 0.000 1.464 35 C CA -1.448 57.739 59.018 0.282 0.000 1.337 35 C CB 0.855 28.738 27.740 0.239 0.000 1.740 35 C HN 0.822 nan 8.230 nan 0.000 0.450 36 L N 1.050 122.418 121.223 0.241 0.000 2.342 36 L HA 0.548 4.889 4.340 0.001 0.000 0.271 36 L C -0.984 175.951 176.870 0.107 0.000 1.008 36 L CA 0.069 54.965 54.840 0.093 0.000 0.818 36 L CB 1.742 43.701 42.059 -0.167 0.000 1.296 36 L HN 0.815 nan 8.230 nan 0.000 0.427 37 D N 2.773 123.212 120.400 0.065 0.000 2.607 37 D HA 0.246 4.887 4.640 0.001 0.000 0.318 37 D C -1.979 174.266 176.300 -0.091 0.000 1.212 37 D CA -1.516 52.511 54.000 0.045 0.000 0.861 37 D CB 1.045 41.903 40.800 0.097 0.000 1.064 37 D HN 0.160 nan 8.370 nan 0.000 0.500 38 P HA 0.111 nan 4.420 nan 0.000 0.261 38 P C 0.608 177.550 177.300 -0.597 0.000 1.268 38 P CA -0.111 62.432 63.100 -0.928 0.000 0.833 38 P CB -0.162 31.051 31.700 -0.812 0.000 1.231 39 M N 0.249 119.705 119.600 -0.240 0.000 2.516 39 M HA -0.176 4.305 4.480 0.001 0.000 0.183 39 M C -1.176 175.044 176.300 -0.134 0.000 0.928 39 M CA 0.871 56.099 55.300 -0.120 0.000 0.573 39 M CB -1.630 30.938 32.600 -0.053 0.000 1.126 39 M HN 0.092 nan 8.290 nan 0.000 0.859 40 T N 0.776 115.256 114.554 -0.123 0.000 2.932 40 T HA 0.583 4.933 4.350 0.001 0.000 0.318 40 T C 0.131 174.790 174.700 -0.068 0.000 1.265 40 T CA -0.143 61.888 62.100 -0.115 0.000 1.036 40 T CB 0.877 69.638 68.868 -0.179 0.000 1.209 40 T HN 0.643 nan 8.240 nan 0.000 0.484 41 N N 1.991 120.660 118.700 -0.051 0.000 2.234 41 N HA 0.134 4.875 4.740 0.001 0.000 0.227 41 N C -0.464 175.014 175.510 -0.053 0.000 1.151 41 N CA -0.425 52.611 53.050 -0.025 0.000 0.865 41 N CB 0.480 38.970 38.487 0.006 0.000 1.066 41 N HN 0.564 nan 8.380 nan 0.000 0.515 42 D N 0.995 121.345 120.400 -0.084 0.000 2.347 42 D HA 0.054 4.695 4.640 0.001 0.000 0.235 42 D C 0.939 177.184 176.300 -0.093 0.000 1.149 42 D CA -0.060 53.894 54.000 -0.076 0.000 0.850 42 D CB 1.456 42.214 40.800 -0.070 0.000 1.061 42 D HN 0.247 nan 8.370 nan 0.000 0.487 43 S N 2.474 118.135 115.700 -0.066 0.000 2.383 43 S HA -0.178 4.293 4.470 0.001 0.000 0.229 43 S C 1.805 176.378 174.600 -0.046 0.000 1.030 43 S CA 1.085 59.249 58.200 -0.060 0.000 1.002 43 S CB -0.073 63.112 63.200 -0.025 0.000 0.829 43 S HN 0.380 nan 8.310 nan 0.000 0.467 44 S N 1.624 117.302 115.700 -0.036 0.000 2.382 44 S HA -0.015 4.456 4.470 0.001 0.000 0.228 44 S C 1.806 176.382 174.600 -0.039 0.000 1.027 44 S CA 1.548 59.733 58.200 -0.025 0.000 0.991 44 S CB -0.507 62.681 63.200 -0.021 0.000 0.823 44 S HN 0.568 nan 8.310 nan 0.000 0.469 45 M N 1.543 121.103 119.600 -0.067 0.000 2.175 45 M HA 0.052 4.533 4.480 0.001 0.000 0.264 45 M C 1.673 177.898 176.300 -0.125 0.000 1.063 45 M CA 1.456 56.701 55.300 -0.092 0.000 1.119 45 M CB -0.514 32.018 32.600 -0.113 0.000 1.377 45 M HN 0.223 nan 8.290 nan 0.000 0.415 46 L N -0.477 120.662 121.223 -0.140 0.000 2.056 46 L HA -0.221 4.120 4.340 0.001 0.000 0.207 46 L C 2.012 178.912 176.870 0.049 0.000 1.078 46 L CA 1.101 55.862 54.840 -0.131 0.000 0.749 46 L CB -1.098 40.857 42.059 -0.173 0.000 0.901 46 L HN 0.254 nan 8.230 nan 0.000 0.433 47 D N -0.066 120.365 120.400 0.053 0.000 2.116 47 D HA -0.235 4.406 4.640 0.001 0.000 0.193 47 D C 2.252 178.595 176.300 0.071 0.000 0.998 47 D CA 1.282 55.340 54.000 0.096 0.000 0.836 47 D CB -0.116 40.714 40.800 0.049 0.000 0.951 47 D HN 0.076 nan 8.370 nan 0.000 0.449 48 R N 0.399 120.903 120.500 0.007 0.000 2.075 48 R HA 0.015 4.355 4.340 0.001 0.000 0.232 48 R C 2.407 178.684 176.300 -0.037 0.000 1.126 48 R CA 0.806 56.900 56.100 -0.009 0.000 0.963 48 R CB -0.635 29.651 30.300 -0.024 0.000 0.858 48 R HN 0.181 nan 8.270 nan 0.000 0.435 49 L N -0.772 120.384 121.223 -0.111 0.000 2.017 49 L HA -0.116 4.225 4.340 0.001 0.000 0.208 49 L C 2.081 178.800 176.870 -0.253 0.000 1.073 49 L CA 1.222 55.934 54.840 -0.214 0.000 0.745 49 L CB -0.455 41.384 42.059 -0.366 0.000 0.894 49 L HN 0.139 nan 8.230 nan 0.000 0.432 50 F N -0.204 119.704 119.950 -0.069 0.000 2.186 50 F HA -0.182 4.346 4.527 0.001 0.000 0.299 50 F C 2.772 178.501 175.800 -0.118 0.000 1.090 50 F CA 1.317 59.250 58.000 -0.112 0.000 1.307 50 F CB -0.783 38.231 39.000 0.023 0.000 1.019 50 F HN -0.050 nan 8.300 nan 0.000 0.489 51 S N -0.997 114.789 115.700 0.144 0.000 2.382 51 S HA -0.199 4.272 4.470 0.001 0.000 0.228 51 S C 2.319 176.950 174.600 0.052 0.000 1.027 51 S CA 1.343 59.610 58.200 0.112 0.000 0.991 51 S CB -0.514 62.734 63.200 0.080 0.000 0.823 51 S HN 0.368 nan 8.310 nan 0.000 0.469 52 S N 1.088 116.789 115.700 0.002 0.000 2.371 52 S HA -0.011 4.460 4.470 0.001 0.000 0.224 52 S C 1.832 176.410 174.600 -0.036 0.000 1.029 52 S CA 0.718 58.910 58.200 -0.013 0.000 0.978 52 S CB -0.424 62.762 63.200 -0.025 0.000 0.833 52 S HN 0.345 nan 8.310 nan 0.000 0.466 53 L N 1.899 123.056 121.223 -0.110 0.000 2.081 53 L HA -0.088 4.253 4.340 0.001 0.000 0.212 53 L C 1.411 178.204 176.870 -0.128 0.000 1.080 53 L CA 1.961 56.702 54.840 -0.165 0.000 0.754 53 L CB -0.655 41.231 42.059 -0.288 0.000 0.893 53 L HN 0.448 nan 8.230 nan 0.000 0.433 54 H N -1.329 117.793 119.070 0.087 0.000 2.537 54 H HA 0.363 4.920 4.556 0.001 0.000 0.295 54 H C 0.830 176.178 175.328 0.033 0.000 1.054 54 H CA 0.465 56.549 56.048 0.060 0.000 1.156 54 H CB -0.442 29.354 29.762 0.056 0.000 1.468 54 H HN 0.413 nan 8.280 nan 0.000 0.551 55 S N -0.262 115.503 115.700 0.108 0.000 2.767 55 S HA 0.229 4.700 4.470 0.001 0.000 0.300 55 S C 1.453 176.082 174.600 0.048 0.000 1.123 55 S CA -0.194 58.048 58.200 0.069 0.000 0.992 55 S CB 1.825 65.053 63.200 0.046 0.000 1.138 55 S HN 0.176 nan 8.310 nan 0.000 0.550 56 S N -0.431 115.289 115.700 0.034 0.000 2.515 56 S HA 0.017 4.488 4.470 0.001 0.000 0.231 56 S C 0.620 175.231 174.600 0.018 0.000 0.987 56 S CA 0.359 58.574 58.200 0.024 0.000 0.936 56 S CB -0.862 62.349 63.200 0.018 0.000 0.766 56 S HN 0.817 nan 8.310 nan 0.000 0.528 57 N N 1.418 120.129 118.700 0.017 0.000 2.844 57 N HA 0.092 4.832 4.740 0.001 0.000 0.268 57 N C -1.799 173.715 175.510 0.006 0.000 1.574 57 N CA -0.229 52.827 53.050 0.010 0.000 0.838 57 N CB 0.565 39.056 38.487 0.007 0.000 1.177 57 N HN 0.058 nan 8.380 nan 0.000 0.495 58 D N 1.849 122.252 120.400 0.006 0.000 2.359 58 D HA 0.007 4.648 4.640 0.001 0.000 0.250 58 D C 1.079 177.374 176.300 -0.009 0.000 1.264 58 D CA 0.072 54.071 54.000 -0.002 0.000 0.911 58 D CB 0.858 41.659 40.800 0.002 0.000 1.056 58 D HN 0.488 nan 8.370 nan 0.000 0.499 59 T N 0.203 114.749 114.554 -0.013 0.000 3.134 59 T HA 0.154 4.505 4.350 0.001 0.000 0.260 59 T C 0.614 175.302 174.700 -0.021 0.000 1.027 59 T CA -0.458 61.632 62.100 -0.017 0.000 0.913 59 T CB -0.263 68.597 68.868 -0.013 0.000 1.046 59 T HN 0.072 nan 8.240 nan 0.000 0.553 60 V N 3.956 123.860 119.914 -0.018 0.000 2.557 60 V HA 0.164 4.285 4.120 0.001 0.000 0.301 60 V C -1.964 174.109 176.094 -0.034 0.000 1.026 60 V CA -1.304 60.997 62.300 0.002 0.000 1.137 60 V CB -0.039 31.782 31.823 -0.003 0.000 0.917 60 V HN 0.364 nan 8.190 nan 0.000 0.484 61 P HA 0.005 nan 4.420 nan 0.000 0.263 61 P C 0.776 177.917 177.300 -0.265 0.000 1.175 61 P CA -0.044 62.881 63.100 -0.292 0.000 0.761 61 P CB 0.433 31.715 31.700 -0.696 0.000 0.794 62 I N 3.763 124.218 120.570 -0.192 0.000 2.361 62 I HA -0.253 3.917 4.170 0.001 0.000 0.251 62 I C 2.155 178.204 176.117 -0.114 0.000 1.133 62 I CA 1.514 62.747 61.300 -0.112 0.000 1.413 62 I CB -0.869 37.084 38.000 -0.078 0.000 1.073 62 I HN 0.448 nan 8.210 nan 0.000 0.424 63 K N -0.505 119.758 120.400 -0.228 0.000 2.209 63 K HA -0.157 4.164 4.320 0.001 0.000 0.204 63 K C 1.649 178.245 176.600 -0.007 0.000 1.048 63 K CA 1.465 57.652 56.287 -0.167 0.000 0.940 63 K CB -0.576 31.763 32.500 -0.267 0.000 0.729 63 K HN 0.156 nan 8.250 nan 0.000 0.451 64 F N 1.958 121.896 119.950 -0.021 0.000 2.743 64 F HA 0.205 4.733 4.527 0.001 0.000 0.297 64 F C 0.491 176.282 175.800 -0.015 0.000 1.131 64 F CA -0.209 57.775 58.000 -0.027 0.000 1.426 64 F CB -0.168 38.794 39.000 -0.064 0.000 1.116 64 F HN -0.148 nan 8.300 nan 0.000 0.583 65 K N 1.451 121.945 120.400 0.157 0.000 2.201 65 K HA 0.371 4.691 4.320 0.001 0.000 0.278 65 K C 0.091 176.755 176.600 0.108 0.000 1.027 65 K CA -0.460 55.894 56.287 0.112 0.000 0.909 65 K CB 1.335 33.878 32.500 0.071 0.000 1.062 65 K HN -0.231 nan 8.250 nan 0.000 0.465 66 K N 1.060 121.531 120.400 0.120 0.000 2.495 66 K HA 0.420 4.740 4.320 0.001 0.000 0.268 66 K C -1.107 175.577 176.600 0.140 0.000 1.008 66 K CA -0.702 55.659 56.287 0.124 0.000 0.882 66 K CB 1.918 34.493 32.500 0.124 0.000 1.443 66 K HN 0.607 nan 8.250 nan 0.000 0.447 67 c N 1.151 119.846 118.600 0.159 0.000 2.281 67 c HA 0.459 5.030 4.570 0.001 0.000 0.323 67 c C 0.536 174.779 174.090 0.254 0.000 1.270 67 c CA -0.909 55.534 56.329 0.189 0.000 1.559 67 c CB 0.002 42.612 42.510 0.168 0.000 2.239 67 c HN 0.612 nan 8.230 nan 0.000 0.488 68 C N 3.395 122.831 119.300 0.227 0.000 2.398 68 C HA 0.856 5.317 4.460 0.001 0.000 0.364 68 C C -0.236 174.920 174.990 0.276 0.000 1.219 68 C CA -0.029 59.102 59.018 0.188 0.000 2.312 68 C CB -0.027 27.780 27.740 0.111 0.000 2.428 68 C HN 0.929 nan 8.230 nan 0.000 0.564 69 Y N -0.175 120.163 120.300 0.062 0.000 2.779 69 Y HA 0.812 5.363 4.550 0.001 0.000 0.340 69 Y C -0.212 175.588 175.900 -0.166 0.000 1.252 69 Y CA -0.179 57.926 58.100 0.007 0.000 1.072 69 Y CB 0.746 39.259 38.460 0.088 0.000 1.343 69 Y HN 1.300 nan 8.280 nan 0.000 0.450 70 G N -0.298 108.176 108.800 -0.543 0.000 2.343 70 G HA2 -0.137 3.824 3.960 0.001 0.000 0.465 70 G HA3 -0.137 3.824 3.960 0.001 0.000 0.465 70 G C -0.604 173.450 174.900 -1.410 0.000 1.282 70 G CA -0.309 43.872 45.100 -1.531 0.000 0.996 70 G HN 1.334 nan 8.290 nan 0.000 0.521 71 Y N -0.201 119.057 120.300 -1.735 0.000 2.069 71 Y HA -0.251 4.300 4.550 0.002 0.000 0.278 71 Y C 3.122 178.817 175.900 -0.342 0.000 1.175 71 Y CA 3.145 60.731 58.100 -0.857 0.000 1.134 71 Y CB -0.276 37.837 38.460 -0.577 0.000 0.965 71 Y HN 0.575 nan 8.280 nan 0.000 0.498 72 C N -0.008 119.341 119.300 0.082 0.000 2.448 72 C HA -0.108 4.353 4.460 0.001 0.000 0.280 72 C C 2.529 177.478 174.990 -0.069 0.000 1.398 72 C CA 0.289 59.325 59.018 0.029 0.000 1.774 72 C CB -1.235 26.512 27.740 0.012 0.000 1.888 72 C HN 0.594 nan 8.230 nan 0.000 0.519 73 I N 1.135 121.645 120.570 -0.100 0.000 2.333 73 I HA -0.077 4.094 4.170 0.001 0.000 0.246 73 I C 2.080 178.217 176.117 0.033 0.000 1.106 73 I CA 1.569 62.849 61.300 -0.032 0.000 1.411 73 I CB -1.499 36.504 38.000 0.006 0.000 1.082 73 I HN 0.271 nan 8.210 nan 0.000 0.420 74 D N 0.996 121.423 120.400 0.045 0.000 2.149 74 D HA -0.180 4.460 4.640 0.001 0.000 0.198 74 D C 2.170 178.539 176.300 0.115 0.000 0.990 74 D CA 0.986 55.067 54.000 0.135 0.000 0.839 74 D CB -0.234 40.691 40.800 0.210 0.000 0.948 74 D HN 0.183 nan 8.370 nan 0.000 0.460 75 L N 0.436 121.669 121.223 0.017 0.000 2.027 75 L HA -0.059 4.282 4.340 0.001 0.000 0.206 75 L C 2.055 178.979 176.870 0.091 0.000 1.074 75 L CA 1.247 56.126 54.840 0.066 0.000 0.745 75 L CB -0.741 41.275 42.059 -0.071 0.000 0.898 75 L HN 0.020 nan 8.230 nan 0.000 0.433 76 L N -0.227 120.995 121.223 -0.001 0.000 2.046 76 L HA -0.197 4.144 4.340 0.001 0.000 0.208 76 L C 2.325 179.174 176.870 -0.035 0.000 1.077 76 L CA 1.817 56.621 54.840 -0.061 0.000 0.747 76 L CB -0.752 41.163 42.059 -0.240 0.000 0.896 76 L HN 0.412 nan 8.230 nan 0.000 0.432 77 E N -0.915 119.315 120.200 0.050 0.000 2.058 77 E HA -0.312 4.038 4.350 0.001 0.000 0.194 77 E C 2.158 178.782 176.600 0.040 0.000 0.997 77 E CA 1.411 57.886 56.400 0.124 0.000 0.801 77 E CB -0.173 29.618 29.700 0.152 0.000 0.746 77 E HN 0.525 nan 8.360 nan 0.000 0.450 78 Q N 0.924 120.753 119.800 0.049 0.000 2.084 78 Q HA -0.115 4.226 4.340 0.001 0.000 0.202 78 Q C 2.002 178.030 176.000 0.046 0.000 0.978 78 Q CA 1.269 57.064 55.803 -0.012 0.000 0.844 78 Q CB -0.160 28.509 28.738 -0.116 0.000 0.898 78 Q HN 0.279 nan 8.270 nan 0.000 0.426 79 L N -0.315 120.986 121.223 0.130 0.000 2.083 79 L HA -0.146 4.195 4.340 0.001 0.000 0.209 79 L C 2.384 179.099 176.870 -0.257 0.000 1.083 79 L CA 1.061 55.983 54.840 0.135 0.000 0.752 79 L CB -0.731 41.492 42.059 0.273 0.000 0.899 79 L HN 0.305 nan 8.230 nan 0.000 0.433 80 A N -0.129 122.342 122.820 -0.582 0.000 1.933 80 A HA -0.216 4.105 4.320 0.001 0.000 0.218 80 A C 2.180 179.431 177.584 -0.555 0.000 1.175 80 A CA 1.654 52.948 52.037 -1.237 0.000 0.628 80 A CB -0.385 18.275 19.000 -0.568 0.000 0.814 80 A HN 0.467 nan 8.150 nan 0.000 0.444 81 E N -0.285 119.769 120.200 -0.244 0.000 2.072 81 E HA -0.165 4.186 4.350 0.001 0.000 0.191 81 E C 1.288 177.835 176.600 -0.089 0.000 0.985 81 E CA 1.190 57.513 56.400 -0.128 0.000 0.801 81 E CB -0.177 29.474 29.700 -0.081 0.000 0.750 81 E HN 0.531 nan 8.360 nan 0.000 0.452 82 D N -0.060 120.310 120.400 -0.050 0.000 2.194 82 D HA -0.036 4.605 4.640 0.001 0.000 0.204 82 D C 1.726 178.041 176.300 0.025 0.000 0.964 82 D CA 0.820 54.830 54.000 0.017 0.000 0.846 82 D CB 0.126 40.993 40.800 0.112 0.000 0.962 82 D HN 0.141 nan 8.370 nan 0.000 0.490 83 M N -0.164 119.443 119.600 0.012 0.000 2.502 83 M HA 0.017 4.498 4.480 0.001 0.000 0.243 83 M C 0.099 176.463 176.300 0.107 0.000 1.130 83 M CA 0.188 55.559 55.300 0.118 0.000 1.055 83 M CB -0.366 32.443 32.600 0.348 0.000 1.457 83 M HN -0.118 nan 8.290 nan 0.000 0.488 84 N N 1.912 120.605 118.700 -0.011 0.000 2.727 84 N HA -0.198 4.542 4.740 0.001 0.000 0.251 84 N C -1.254 174.325 175.510 0.115 0.000 1.040 84 N CA 0.332 53.390 53.050 0.013 0.000 0.712 84 N CB -1.268 37.245 38.487 0.044 0.000 0.912 84 N HN 0.429 nan 8.380 nan 0.000 0.545 85 F N -0.995 119.004 119.950 0.081 0.000 2.561 85 F HA 0.780 5.308 4.527 0.002 0.000 0.321 85 F C 0.134 176.007 175.800 0.122 0.000 1.065 85 F CA -1.380 56.674 58.000 0.090 0.000 0.934 85 F CB 1.055 40.103 39.000 0.080 0.000 1.215 85 F HN 0.039 nan 8.300 nan 0.000 0.471 86 D N 1.052 121.679 120.400 0.377 0.000 2.384 86 D HA 0.682 5.323 4.640 0.001 0.000 0.250 86 D C -0.964 175.521 176.300 0.308 0.000 1.029 86 D CA -0.520 53.626 54.000 0.244 0.000 0.990 86 D CB 1.867 42.719 40.800 0.088 0.000 1.175 86 D HN 0.637 nan 8.370 nan 0.000 0.532 87 F N -2.750 117.235 119.950 0.059 0.000 2.645 87 F HA 0.597 5.125 4.527 0.001 0.000 0.310 87 F C -1.538 174.193 175.800 -0.116 0.000 1.102 87 F CA -1.131 56.776 58.000 -0.155 0.000 0.952 87 F CB 1.569 40.599 39.000 0.050 0.000 1.326 87 F HN -0.002 nan 8.300 nan 0.000 0.456 88 D N 2.086 122.437 120.400 -0.082 0.000 2.248 88 D HA 0.540 5.181 4.640 0.001 0.000 0.246 88 D C -1.471 174.819 176.300 -0.016 0.000 1.027 88 D CA -0.166 53.658 54.000 -0.293 0.000 0.853 88 D CB 2.633 42.739 40.800 -1.157 0.000 1.243 88 D HN 0.614 nan 8.370 nan 0.000 0.462 89 L N 3.442 124.799 121.223 0.224 0.000 2.356 89 L HA 0.473 4.814 4.340 0.001 0.000 0.277 89 L C -1.524 175.647 176.870 0.501 0.000 0.996 89 L CA -0.697 54.341 54.840 0.330 0.000 0.822 89 L CB 1.085 43.359 42.059 0.358 0.000 1.256 89 L HN 0.395 nan 8.230 nan 0.000 0.413 90 Y N 2.902 123.347 120.300 0.242 0.000 2.609 90 Y HA 0.782 5.333 4.550 0.002 0.000 0.342 90 Y C -1.145 174.793 175.900 0.063 0.000 1.058 90 Y CA -1.514 56.712 58.100 0.209 0.000 1.055 90 Y CB 1.051 39.668 38.460 0.261 0.000 1.292 90 Y HN 0.412 nan 8.280 nan 0.000 0.476 91 I N 3.177 123.748 120.570 0.001 0.000 2.331 91 I HA 0.263 4.434 4.170 0.001 0.000 0.292 91 I C -0.032 176.023 176.117 -0.102 0.000 0.998 91 I CA -1.210 60.011 61.300 -0.131 0.000 1.267 91 I CB 1.639 39.612 38.000 -0.044 0.000 1.386 91 I HN 0.634 nan 8.210 nan 0.000 0.476 92 V N 7.150 126.924 119.914 -0.234 0.000 2.644 92 V HA -0.022 4.099 4.120 0.001 0.000 0.305 92 V C 1.446 177.521 176.094 -0.032 0.000 1.053 92 V CA 0.996 63.223 62.300 -0.122 0.000 1.186 92 V CB 1.109 32.807 31.823 -0.209 0.000 0.895 92 V HN 1.021 nan 8.190 nan 0.000 0.490 93 G N 4.618 113.443 108.800 0.041 0.000 2.422 93 G HA2 -0.202 3.759 3.960 0.001 0.000 0.218 93 G HA3 -0.202 3.759 3.960 0.001 0.000 0.218 93 G C 0.912 175.803 174.900 -0.014 0.000 1.146 93 G CA 0.849 45.956 45.100 0.011 0.000 0.769 93 G HN 0.978 nan 8.290 nan 0.000 0.547 94 D N -0.656 119.735 120.400 -0.014 0.000 2.340 94 D HA 0.194 4.835 4.640 0.001 0.000 0.220 94 D C 1.785 178.059 176.300 -0.043 0.000 1.039 94 D CA 0.681 54.671 54.000 -0.016 0.000 0.866 94 D CB -0.610 40.195 40.800 0.009 0.000 0.913 94 D HN 0.482 nan 8.370 nan 0.000 0.523 95 G N 0.026 108.776 108.800 -0.084 0.000 2.168 95 G HA2 -0.283 3.678 3.960 0.001 0.000 0.263 95 G HA3 -0.283 3.678 3.960 0.001 0.000 0.263 95 G C 0.107 174.895 174.900 -0.187 0.000 0.977 95 G CA 0.431 45.450 45.100 -0.136 0.000 0.659 95 G HN 0.382 nan 8.290 nan 0.000 0.533 96 K N -0.919 119.394 120.400 -0.145 0.000 2.156 96 K HA 0.597 4.918 4.320 0.001 0.000 0.250 96 K C 0.742 177.245 176.600 -0.163 0.000 0.955 96 K CA -1.045 55.179 56.287 -0.104 0.000 0.855 96 K CB 0.926 33.447 32.500 0.034 0.000 1.101 96 K HN 0.061 nan 8.250 nan 0.000 0.434 97 Y N 0.576 120.879 120.300 0.005 0.000 2.163 97 Y HA 0.023 4.574 4.550 0.001 0.000 0.288 97 Y C 1.318 177.291 175.900 0.123 0.000 1.136 97 Y CA 1.493 59.591 58.100 -0.003 0.000 1.147 97 Y CB 0.246 38.773 38.460 0.112 0.000 0.987 97 Y HN 0.837 nan 8.280 nan 0.000 0.509 98 G N -0.975 108.051 108.800 0.377 0.000 2.521 98 G HA2 0.471 4.432 3.960 0.001 0.000 0.589 98 G HA3 0.471 4.432 3.960 0.001 0.000 0.589 98 G C -1.652 173.564 174.900 0.526 0.000 1.501 98 G CA -0.635 44.718 45.100 0.421 0.000 0.887 98 G HN 0.486 nan 8.290 nan 0.000 0.654 99 A N 2.077 125.162 122.820 0.443 0.000 2.594 99 A HA 0.830 5.151 4.320 0.001 0.000 0.291 99 A C -0.923 176.589 177.584 -0.121 0.000 1.105 99 A CA -0.566 51.623 52.037 0.254 0.000 0.694 99 A CB 1.391 20.477 19.000 0.142 0.000 1.291 99 A HN 1.830 nan 8.150 nan 0.000 0.410 100 W N 2.222 123.041 121.300 -0.801 0.000 2.437 100 W HA 0.537 5.198 4.660 0.001 0.000 0.312 100 W C -0.716 175.490 176.519 -0.521 0.000 1.242 100 W CA 0.170 56.912 57.345 -1.004 0.000 1.340 100 W CB 0.483 29.272 29.460 -1.118 0.000 1.327 100 W HN 0.719 nan 8.180 nan 0.000 0.476 101 K N 6.233 126.041 120.400 -0.987 0.000 2.513 101 K HA 0.120 4.441 4.320 0.001 0.000 0.251 101 K C 0.072 176.067 176.600 -1.009 0.000 0.939 101 K CA -0.528 55.308 56.287 -0.752 0.000 0.793 101 K CB 0.717 32.961 32.500 -0.426 0.000 1.241 101 K HN 0.541 nan 8.250 nan 0.000 0.431 102 N N 2.448 120.760 118.700 -0.648 0.000 2.716 102 N HA -0.212 4.529 4.740 0.001 0.000 0.250 102 N C 0.375 175.557 175.510 -0.547 0.000 1.033 102 N CA 1.634 54.413 53.050 -0.453 0.000 0.727 102 N CB -1.315 37.036 38.487 -0.227 0.000 0.950 102 N HN 1.096 nan 8.380 nan 0.000 0.541 103 G N -0.457 107.820 108.800 -0.871 0.000 2.143 103 G HA2 -0.328 3.633 3.960 0.001 0.000 0.248 103 G HA3 -0.328 3.633 3.960 0.001 0.000 0.248 103 G C -0.096 174.223 174.900 -0.970 0.000 0.991 103 G CA 0.973 45.601 45.100 -0.786 0.000 0.689 103 G HN 1.189 nan 8.290 nan 0.000 0.522 104 H N -3.787 114.480 119.070 -1.338 0.000 2.948 104 H HA 0.531 5.088 4.556 0.001 0.000 0.315 104 H C -1.192 173.816 175.328 -0.533 0.000 1.360 104 H CA -1.618 54.031 56.048 -0.665 0.000 1.125 104 H CB 0.341 29.975 29.762 -0.214 0.000 1.844 104 H HN 0.131 nan 8.280 nan 0.000 0.529 105 W N 1.990 123.389 121.300 0.165 0.000 2.365 105 W HA 0.420 5.081 4.660 0.002 0.000 0.316 105 W C 0.698 177.346 176.519 0.214 0.000 1.164 105 W CA 0.037 57.507 57.345 0.208 0.000 1.204 105 W CB 1.757 31.393 29.460 0.293 0.000 1.213 105 W HN 0.760 nan 8.180 nan 0.000 0.539 106 T N 0.261 115.036 114.554 0.368 0.000 2.852 106 T HA 0.787 5.137 4.350 0.001 0.000 0.281 106 T C 0.928 175.782 174.700 0.258 0.000 0.993 106 T CA 0.149 62.414 62.100 0.275 0.000 0.933 106 T CB 0.909 69.871 68.868 0.156 0.000 1.187 106 T HN 1.152 nan 8.240 nan 0.000 0.559 107 G N 0.143 109.032 108.800 0.148 0.000 2.564 107 G HA2 -0.243 3.718 3.960 0.001 0.000 0.273 107 G HA3 -0.243 3.718 3.960 0.001 0.000 0.273 107 G C 0.727 175.642 174.900 0.026 0.000 1.242 107 G CA 0.246 45.385 45.100 0.065 0.000 0.951 107 G HN 0.975 nan 8.290 nan 0.000 0.564 108 L N -0.008 121.159 121.223 -0.095 0.000 2.042 108 L HA -0.128 4.212 4.340 0.001 0.000 0.210 108 L C 3.207 180.060 176.870 -0.028 0.000 1.076 108 L CA 1.670 56.385 54.840 -0.209 0.000 0.749 108 L CB -1.007 40.648 42.059 -0.673 0.000 0.893 108 L HN 0.434 nan 8.230 nan 0.000 0.432 109 V N 0.427 120.420 119.914 0.132 0.000 2.295 109 V HA -0.223 3.898 4.120 0.001 0.000 0.246 109 V C 2.675 178.835 176.094 0.110 0.000 1.049 109 V CA 2.078 64.457 62.300 0.132 0.000 1.024 109 V CB -1.419 30.470 31.823 0.111 0.000 0.648 109 V HN 0.574 nan 8.190 nan 0.000 0.447 110 G N -0.397 108.538 108.800 0.224 0.000 2.418 110 G HA2 -0.254 3.707 3.960 0.001 0.000 0.217 110 G HA3 -0.254 3.707 3.960 0.001 0.000 0.217 110 G C 1.213 176.192 174.900 0.132 0.000 1.158 110 G CA 1.067 46.308 45.100 0.236 0.000 0.771 110 G HN 0.505 nan 8.290 nan 0.000 0.545 111 D N 0.146 120.604 120.400 0.096 0.000 2.224 111 D HA 0.006 4.647 4.640 0.001 0.000 0.205 111 D C 2.602 178.939 176.300 0.062 0.000 0.965 111 D CA 0.245 54.299 54.000 0.089 0.000 0.852 111 D CB -0.072 40.803 40.800 0.126 0.000 0.947 111 D HN 0.301 nan 8.370 nan 0.000 0.494 112 L N -0.081 121.160 121.223 0.031 0.000 2.072 112 L HA -0.069 4.272 4.340 0.001 0.000 0.205 112 L C 2.334 179.202 176.870 -0.004 0.000 1.079 112 L CA 0.616 55.454 54.840 -0.003 0.000 0.752 112 L CB -0.235 41.801 42.059 -0.039 0.000 0.906 112 L HN 0.037 nan 8.230 nan 0.000 0.436 113 L N -0.543 120.687 121.223 0.011 0.000 2.201 113 L HA -0.137 4.204 4.340 0.001 0.000 0.212 113 L C 2.643 179.543 176.870 0.050 0.000 1.105 113 L CA 1.313 56.169 54.840 0.027 0.000 0.775 113 L CB -0.445 41.654 42.059 0.067 0.000 0.913 113 L HN 0.370 nan 8.230 nan 0.000 0.440 114 S N -1.093 114.642 115.700 0.058 0.000 2.528 114 S HA 0.133 4.604 4.470 0.001 0.000 0.219 114 S C 1.577 176.195 174.600 0.031 0.000 0.985 114 S CA 0.414 58.642 58.200 0.047 0.000 0.914 114 S CB 0.472 63.699 63.200 0.045 0.000 0.776 114 S HN 0.506 nan 8.310 nan 0.000 0.526 115 G N 0.398 109.215 108.800 0.028 0.000 2.157 115 G HA2 -0.280 3.681 3.960 0.001 0.000 0.248 115 G HA3 -0.280 3.681 3.960 0.001 0.000 0.248 115 G C 0.711 175.628 174.900 0.028 0.000 0.979 115 G CA 0.529 45.641 45.100 0.020 0.000 0.650 115 G HN 0.495 nan 8.290 nan 0.000 0.529 116 T N 0.074 114.653 114.554 0.042 0.000 2.821 116 T HA 0.394 4.745 4.350 0.001 0.000 0.267 116 T C 1.378 176.137 174.700 0.099 0.000 1.046 116 T CA 1.957 64.084 62.100 0.044 0.000 1.139 116 T CB 0.043 68.938 68.868 0.045 0.000 0.871 116 T HN 1.519 nan 8.240 nan 0.000 0.454 117 A N 0.612 123.512 122.820 0.133 0.000 2.355 117 A HA 0.618 4.938 4.320 0.001 0.000 0.324 117 A C 0.379 177.988 177.584 0.042 0.000 1.117 117 A CA -0.774 51.356 52.037 0.154 0.000 0.785 117 A CB 0.889 19.977 19.000 0.147 0.000 1.254 117 A HN 0.284 nan 8.150 nan 0.000 0.453 118 N N 0.094 118.796 118.700 0.003 0.000 2.415 118 N HA 0.223 4.963 4.740 0.001 0.000 0.176 118 N C 0.019 175.479 175.510 -0.083 0.000 1.042 118 N CA 0.665 53.684 53.050 -0.053 0.000 0.902 118 N CB 0.256 38.686 38.487 -0.094 0.000 0.986 118 N HN 0.723 nan 8.380 nan 0.000 0.447 119 M N -0.076 119.474 119.600 -0.084 0.000 2.490 119 M HA 0.492 4.972 4.480 0.001 0.000 0.286 119 M C -2.239 174.010 176.300 -0.085 0.000 1.185 119 M CA -0.617 54.627 55.300 -0.093 0.000 0.912 119 M CB 1.930 34.438 32.600 -0.154 0.000 1.744 119 M HN -0.141 nan 8.290 nan 0.000 0.494 120 A N 3.162 125.958 122.820 -0.039 0.000 2.318 120 A HA 0.795 5.116 4.320 0.001 0.000 0.317 120 A C -1.595 175.994 177.584 0.008 0.000 1.159 120 A CA -0.574 51.416 52.037 -0.079 0.000 0.799 120 A CB 1.362 20.288 19.000 -0.124 0.000 1.194 120 A HN 0.603 nan 8.150 nan 0.000 0.479 121 V N 2.491 122.362 119.914 -0.071 0.000 2.419 121 V HA 0.773 4.894 4.120 0.001 0.000 0.287 121 V C 0.111 176.171 176.094 -0.056 0.000 1.017 121 V CA 0.229 62.520 62.300 -0.016 0.000 0.844 121 V CB 0.861 32.634 31.823 -0.082 0.000 1.011 121 V HN 1.232 nan 8.190 nan 0.000 0.429 122 T N 2.060 116.630 114.554 0.026 0.000 2.676 122 T HA 0.210 4.561 4.350 0.001 0.000 0.299 122 T C -0.413 174.243 174.700 -0.072 0.000 1.657 122 T CA 0.279 62.353 62.100 -0.044 0.000 0.985 122 T CB 1.319 70.103 68.868 -0.140 0.000 1.926 122 T HN 0.702 nan 8.240 nan 0.000 0.456 123 S N 2.125 117.601 115.700 -0.372 0.000 4.175 123 S HA 0.389 4.860 4.470 0.001 0.000 0.193 123 S C -0.512 173.501 174.600 -0.977 0.000 1.373 123 S CA -0.536 56.918 58.200 -1.242 0.000 0.908 123 S CB -1.106 61.230 63.200 -1.438 0.000 1.547 123 S HN 0.476 nan 8.310 nan 0.000 0.440 124 F N 2.918 122.492 119.950 -0.628 0.000 2.361 124 F HA 0.501 5.029 4.527 0.001 0.000 0.364 124 F C 0.081 175.751 175.800 -0.216 0.000 1.120 124 F CA -1.744 56.120 58.000 -0.226 0.000 1.102 124 F CB 0.754 39.804 39.000 0.083 0.000 1.183 124 F HN 0.279 nan 8.300 nan 0.000 0.476 125 S N 6.724 122.347 115.700 -0.128 0.000 2.548 125 S HA 0.448 4.919 4.470 0.001 0.000 0.277 125 S C 0.215 174.441 174.600 -0.624 0.000 1.315 125 S CA -0.496 57.564 58.200 -0.233 0.000 1.050 125 S CB 0.606 63.710 63.200 -0.160 0.000 0.918 125 S HN 0.452 nan 8.310 nan 0.000 0.497 126 I N 4.625 124.715 120.570 -0.800 0.000 2.337 126 I HA 0.212 4.383 4.170 0.001 0.000 0.291 126 I C 0.212 175.989 176.117 -0.567 0.000 1.046 126 I CA -0.415 60.166 61.300 -1.199 0.000 1.324 126 I CB 0.065 37.458 38.000 -1.011 0.000 1.409 126 I HN 0.624 nan 8.210 nan 0.000 0.494 127 N N 2.824 121.292 118.700 -0.387 0.000 2.629 127 N HA 0.323 5.064 4.740 0.001 0.000 0.279 127 N C 0.218 175.689 175.510 -0.065 0.000 1.344 127 N CA -0.873 52.083 53.050 -0.157 0.000 0.789 127 N CB 0.821 39.272 38.487 -0.059 0.000 1.508 127 N HN 0.255 nan 8.380 nan 0.000 0.516 128 T N -0.087 114.457 114.554 -0.017 0.000 2.746 128 T HA -0.034 4.317 4.350 0.001 0.000 0.267 128 T C 1.728 176.457 174.700 0.047 0.000 1.039 128 T CA 2.099 64.203 62.100 0.007 0.000 1.142 128 T CB -0.623 68.249 68.868 0.006 0.000 0.866 128 T HN 0.700 nan 8.240 nan 0.000 0.444 129 A N 1.903 124.780 122.820 0.094 0.000 1.877 129 A HA -0.134 4.187 4.320 0.001 0.000 0.216 129 A C 2.370 180.048 177.584 0.158 0.000 1.186 129 A CA 1.523 53.664 52.037 0.174 0.000 0.620 129 A CB -0.499 18.673 19.000 0.287 0.000 0.822 129 A HN 0.431 nan 8.150 nan 0.000 0.443 130 R N -0.263 120.301 120.500 0.107 0.000 2.115 130 R HA -0.035 4.306 4.340 0.001 0.000 0.230 130 R C 2.313 178.607 176.300 -0.010 0.000 1.111 130 R CA 1.336 57.393 56.100 -0.072 0.000 0.976 130 R CB -0.364 29.984 30.300 0.080 0.000 0.870 130 R HN 0.451 nan 8.270 nan 0.000 0.445 131 S N 0.919 116.691 115.700 0.119 0.000 2.469 131 S HA -0.096 4.375 4.470 0.001 0.000 0.238 131 S C 1.526 176.128 174.600 0.003 0.000 0.998 131 S CA 0.930 59.194 58.200 0.107 0.000 0.957 131 S CB -0.040 63.209 63.200 0.082 0.000 0.764 131 S HN 0.278 nan 8.310 nan 0.000 0.514 132 Q N 0.373 120.164 119.800 -0.015 0.000 2.432 132 Q HA 0.084 4.424 4.340 0.001 0.000 0.205 132 Q C 2.037 177.999 176.000 -0.063 0.000 0.945 132 Q CA 0.737 56.525 55.803 -0.025 0.000 0.924 132 Q CB -0.193 28.545 28.738 0.001 0.000 1.016 132 Q HN 0.689 nan 8.270 nan 0.000 0.503 133 V N -3.348 116.480 119.914 -0.143 0.000 3.473 133 V HA 0.330 4.451 4.120 0.001 0.000 0.253 133 V C 0.897 176.845 176.094 -0.244 0.000 1.340 133 V CA -0.157 62.025 62.300 -0.196 0.000 1.103 133 V CB 0.074 31.713 31.823 -0.306 0.000 0.881 133 V HN 0.138 nan 8.190 nan 0.000 0.451 134 I N -1.959 118.422 120.570 -0.314 0.000 3.002 134 I HA 0.760 4.931 4.170 0.001 0.000 0.310 134 I C -1.217 174.673 176.117 -0.379 0.000 1.087 134 I CA -0.814 60.268 61.300 -0.362 0.000 1.017 134 I CB 1.840 39.544 38.000 -0.494 0.000 1.226 134 I HN -0.208 nan 8.210 nan 0.000 0.443 135 D N 2.408 122.611 120.400 -0.329 0.000 2.302 135 D HA 0.503 5.144 4.640 0.001 0.000 0.248 135 D C -1.190 174.859 176.300 -0.419 0.000 1.094 135 D CA 0.546 54.401 54.000 -0.242 0.000 0.897 135 D CB 1.031 41.751 40.800 -0.133 0.000 1.200 135 D HN 0.295 nan 8.370 nan 0.000 0.429 136 F N 0.095 119.994 119.950 -0.086 0.000 2.532 136 F HA 0.284 4.812 4.527 0.001 0.000 0.321 136 F C 1.087 176.867 175.800 -0.033 0.000 1.089 136 F CA -0.905 57.046 58.000 -0.081 0.000 0.926 136 F CB 1.472 40.388 39.000 -0.140 0.000 1.168 136 F HN 0.122 nan 8.300 nan 0.000 0.459 137 T N -1.181 113.506 114.554 0.222 0.000 2.726 137 T HA 0.337 4.688 4.350 0.001 0.000 0.294 137 T C 0.421 175.203 174.700 0.137 0.000 1.013 137 T CA -0.778 61.415 62.100 0.154 0.000 0.996 137 T CB 0.631 69.603 68.868 0.174 0.000 1.016 137 T HN 0.691 nan 8.240 nan 0.000 0.529 138 S N 1.439 117.198 115.700 0.099 0.000 2.559 138 S HA 0.229 4.700 4.470 0.001 0.000 0.282 138 S C -2.329 172.331 174.600 0.101 0.000 1.336 138 S CA -1.061 57.181 58.200 0.071 0.000 1.037 138 S CB -0.591 62.647 63.200 0.062 0.000 0.853 138 S HN 0.785 nan 8.310 nan 0.000 0.523 139 P HA 0.199 nan 4.420 nan 0.000 0.275 139 P C 0.058 177.421 177.300 0.104 0.000 1.228 139 P CA -0.533 62.550 63.100 -0.028 0.000 0.786 139 P CB 0.253 31.869 31.700 -0.140 0.000 0.927 140 F N -0.161 119.907 119.950 0.196 0.000 2.695 140 F HA 0.576 5.104 4.527 0.001 0.000 0.303 140 F C -0.168 175.859 175.800 0.378 0.000 1.091 140 F CA -0.604 57.572 58.000 0.294 0.000 1.300 140 F CB 0.092 39.325 39.000 0.388 0.000 1.071 140 F HN 0.057 nan 8.300 nan 0.000 0.578 141 F N -0.080 119.714 119.950 -0.261 0.000 2.741 141 F HA 0.592 5.119 4.527 0.001 0.000 0.311 141 F C -1.008 174.521 175.800 -0.451 0.000 1.149 141 F CA -1.070 56.782 58.000 -0.246 0.000 0.930 141 F CB 1.654 40.479 39.000 -0.290 0.000 1.312 141 F HN -0.209 nan 8.300 nan 0.000 0.450 142 S N 1.598 117.002 115.700 -0.493 0.000 2.546 142 S HA 0.764 5.235 4.470 0.001 0.000 0.274 142 S C -1.470 172.891 174.600 -0.398 0.000 1.121 142 S CA -0.229 57.711 58.200 -0.432 0.000 0.887 142 S CB 1.855 64.847 63.200 -0.346 0.000 1.094 142 S HN 0.933 nan 8.310 nan 0.000 0.474 143 T N 1.614 115.932 114.554 -0.393 0.000 2.982 143 T HA 0.546 4.897 4.350 0.001 0.000 0.321 143 T C -0.539 173.987 174.700 -0.290 0.000 1.229 143 T CA -0.361 61.567 62.100 -0.287 0.000 1.044 143 T CB 1.621 70.330 68.868 -0.266 0.000 1.184 143 T HN 0.698 nan 8.240 nan 0.000 0.477 144 S N 2.924 118.472 115.700 -0.253 0.000 2.600 144 S HA 0.608 5.078 4.470 0.001 0.000 0.265 144 S C 0.332 174.677 174.600 -0.426 0.000 1.325 144 S CA -0.615 57.387 58.200 -0.330 0.000 1.002 144 S CB -0.036 63.007 63.200 -0.260 0.000 0.921 144 S HN 0.606 nan 8.310 nan 0.000 0.554 145 L N 1.934 122.722 121.223 -0.725 0.000 2.464 145 L HA 0.533 4.874 4.340 0.001 0.000 0.264 145 L C 1.035 177.483 176.870 -0.703 0.000 1.199 145 L CA -0.241 54.106 54.840 -0.822 0.000 0.818 145 L CB 0.354 41.664 42.059 -1.247 0.000 1.102 145 L HN 0.795 nan 8.230 nan 0.000 0.473 146 G N 1.232 109.822 108.800 -0.350 0.000 2.680 146 G HA2 0.736 4.697 3.960 0.001 0.000 0.290 146 G HA3 0.736 4.697 3.960 0.001 0.000 0.290 146 G C -1.314 173.606 174.900 0.032 0.000 1.355 146 G CA -0.550 44.497 45.100 -0.089 0.000 0.903 146 G HN 0.429 nan 8.290 nan 0.000 0.474 147 I N 0.691 121.312 120.570 0.085 0.000 2.468 147 I HA 0.284 4.455 4.170 0.001 0.000 0.285 147 I C -1.052 175.103 176.117 0.064 0.000 1.039 147 I CA -0.623 60.718 61.300 0.070 0.000 1.074 147 I CB 2.012 40.045 38.000 0.056 0.000 1.228 147 I HN 0.230 nan 8.210 nan 0.000 0.436 148 L N 9.107 130.387 121.223 0.095 0.000 2.289 148 L HA 0.710 5.051 4.340 0.001 0.000 0.285 148 L C -0.237 176.716 176.870 0.139 0.000 1.049 148 L CA -0.067 54.857 54.840 0.140 0.000 0.804 148 L CB 1.365 43.565 42.059 0.236 0.000 1.195 148 L HN 0.475 nan 8.230 nan 0.000 0.428 149 V N 2.132 122.106 119.914 0.100 0.000 3.167 149 V HA 0.682 4.803 4.120 0.001 0.000 0.310 149 V C -0.262 175.879 176.094 0.078 0.000 1.207 149 V CA -1.241 61.110 62.300 0.085 0.000 1.059 149 V CB 1.797 33.647 31.823 0.044 0.000 1.079 149 V HN 0.712 nan 8.190 nan 0.000 0.446 150 R N 0.988 121.531 120.500 0.072 0.000 2.500 150 R HA 0.520 4.861 4.340 0.001 0.000 0.275 150 R C 0.096 176.425 176.300 0.049 0.000 1.051 150 R CA 0.080 56.217 56.100 0.062 0.000 1.088 150 R CB 1.244 31.581 30.300 0.061 0.000 1.063 150 R HN 1.018 nan 8.270 nan 0.000 0.511 151 T N 1.153 115.733 114.554 0.044 0.000 2.946 151 T HA 0.016 4.367 4.350 0.001 0.000 0.311 151 T C 0.515 175.236 174.700 0.034 0.000 1.063 151 T CA -0.587 61.535 62.100 0.036 0.000 1.139 151 T CB 0.500 69.387 68.868 0.033 0.000 0.994 151 T HN 0.614 nan 8.240 nan 0.000 0.547 152 R N 0.040 120.558 120.500 0.030 0.000 3.758 152 R HA -0.132 4.209 4.340 0.001 0.000 0.299 152 R C 0.622 176.944 176.300 0.038 0.000 1.182 152 R CA 0.997 57.115 56.100 0.030 0.000 0.809 152 R CB -2.534 27.783 30.300 0.028 0.000 1.249 152 R HN 1.076 nan 8.270 nan 0.000 0.497 153 G N -0.827 107.998 108.800 0.041 0.000 3.039 153 G HA2 0.424 4.385 3.960 0.001 0.000 0.159 153 G HA3 0.424 4.385 3.960 0.001 0.000 0.159 153 G C -0.585 174.348 174.900 0.055 0.000 1.284 153 G CA -0.199 44.934 45.100 0.055 0.000 0.996 153 G HN 0.052 nan 8.290 nan 0.000 0.592 154 T N 1.471 116.064 114.554 0.066 0.000 2.888 154 T HA 0.285 4.636 4.350 0.001 0.000 0.301 154 T C -0.193 174.479 174.700 -0.046 0.000 1.001 154 T CA 0.590 62.707 62.100 0.028 0.000 1.147 154 T CB 0.620 69.507 68.868 0.031 0.000 0.931 154 T HN 0.346 nan 8.240 nan 0.000 0.541 155 E N 2.462 122.616 120.200 -0.077 0.000 2.191 155 E HA 0.584 4.935 4.350 0.001 0.000 0.278 155 E C -0.690 175.813 176.600 -0.163 0.000 0.972 155 E CA -0.574 55.773 56.400 -0.088 0.000 0.804 155 E CB 1.306 30.974 29.700 -0.053 0.000 1.110 155 E HN 0.422 nan 8.360 nan 0.000 0.394 156 L N 1.520 122.652 121.223 -0.151 0.000 2.422 156 L HA 0.211 4.551 4.340 0.001 0.000 0.264 156 L C 0.948 177.736 176.870 -0.137 0.000 0.984 156 L CA -0.508 54.213 54.840 -0.199 0.000 0.819 156 L CB 2.100 44.007 42.059 -0.252 0.000 1.330 156 L HN 0.611 nan 8.230 nan 0.000 0.410 157 S N 0.203 115.819 115.700 -0.139 0.000 2.489 157 S HA 0.401 4.872 4.470 0.001 0.000 0.228 157 S C 0.732 175.280 174.600 -0.086 0.000 0.995 157 S CA 0.409 58.554 58.200 -0.092 0.000 0.934 157 S CB 0.196 63.348 63.200 -0.081 0.000 0.771 157 S HN 1.105 nan 8.310 nan 0.000 0.522 158 G N 0.676 109.387 108.800 -0.148 0.000 2.302 158 G HA2 0.131 4.092 3.960 0.001 0.000 0.276 158 G HA3 0.131 4.092 3.960 0.001 0.000 0.276 158 G C -0.173 174.487 174.900 -0.400 0.000 1.316 158 G CA -0.328 44.650 45.100 -0.204 0.000 0.988 158 G HN 0.293 nan 8.290 nan 0.000 0.479 159 I N 0.758 120.903 120.570 -0.709 0.000 3.176 159 I HA 0.162 4.333 4.170 0.001 0.000 0.275 159 I C 1.661 177.403 176.117 -0.625 0.000 1.298 159 I CA 1.014 61.784 61.300 -0.883 0.000 1.445 159 I CB -0.313 36.861 38.000 -1.376 0.000 1.075 159 I HN 0.514 nan 8.210 nan 0.000 0.482 160 H N -0.589 118.322 119.070 -0.264 0.000 2.551 160 H HA 0.176 4.733 4.556 0.001 0.000 0.271 160 H C 0.306 175.513 175.328 -0.201 0.000 0.984 160 H CA -0.152 55.764 56.048 -0.220 0.000 1.164 160 H CB -0.163 29.498 29.762 -0.169 0.000 1.437 160 H HN 0.271 nan 8.280 nan 0.000 0.550 161 D N 2.227 122.548 120.400 -0.131 0.000 2.487 161 D HA -0.040 4.601 4.640 0.001 0.000 0.243 161 D C -1.604 174.599 176.300 -0.162 0.000 1.154 161 D CA -1.312 52.584 54.000 -0.173 0.000 0.876 161 D CB 1.777 42.415 40.800 -0.271 0.000 1.161 161 D HN 0.092 nan 8.370 nan 0.000 0.478 162 P HA -0.123 nan 4.420 nan 0.000 0.221 162 P C 0.996 178.021 177.300 -0.459 0.000 1.145 162 P CA 1.176 64.044 63.100 -0.386 0.000 0.795 162 P CB 0.280 31.792 31.700 -0.313 0.000 0.775 163 K N -0.552 119.653 120.400 -0.326 0.000 2.103 163 K HA -0.105 4.216 4.320 0.001 0.000 0.207 163 K C 1.809 178.214 176.600 -0.325 0.000 1.048 163 K CA 1.123 57.228 56.287 -0.302 0.000 0.930 163 K CB -0.575 31.516 32.500 -0.680 0.000 0.716 163 K HN 0.225 nan 8.250 nan 0.000 0.444 164 L N -0.134 120.784 121.223 -0.508 0.000 2.313 164 L HA -0.093 4.248 4.340 0.001 0.000 0.214 164 L C 1.688 178.263 176.870 -0.493 0.000 1.119 164 L CA 0.730 55.145 54.840 -0.709 0.000 0.809 164 L CB -0.249 41.199 42.059 -1.018 0.000 0.933 164 L HN 0.314 nan 8.230 nan 0.000 0.449 165 H N -2.012 116.868 119.070 -0.318 0.000 2.652 165 H HA 0.227 4.784 4.556 0.001 0.000 0.274 165 H C -0.107 175.198 175.328 -0.039 0.000 1.021 165 H CA 0.021 55.947 56.048 -0.204 0.000 1.187 165 H CB 0.397 30.011 29.762 -0.247 0.000 1.505 165 H HN 0.417 nan 8.280 nan 0.000 0.530 166 H N 0.940 120.004 119.070 -0.010 0.000 2.725 166 H HA 0.130 4.687 4.556 0.002 0.000 0.283 166 H C -1.773 173.502 175.328 -0.088 0.000 1.110 166 H CA -2.242 53.797 56.048 -0.015 0.000 1.289 166 H CB 1.680 31.463 29.762 0.034 0.000 1.400 166 H HN 0.032 nan 8.280 nan 0.000 0.493 167 P HA -0.228 nan 4.420 nan 0.000 0.218 167 P C 1.696 179.046 177.300 0.083 0.000 1.146 167 P CA 1.383 64.411 63.100 -0.120 0.000 0.813 167 P CB 0.268 31.990 31.700 0.037 0.000 0.778 168 S N -1.303 114.448 115.700 0.085 0.000 2.469 168 S HA -0.177 4.294 4.470 0.001 0.000 0.238 168 S C 1.746 176.392 174.600 0.077 0.000 0.998 168 S CA 0.865 59.111 58.200 0.076 0.000 0.957 168 S CB -0.879 62.346 63.200 0.041 0.000 0.764 168 S HN 0.145 nan 8.310 nan 0.000 0.514 169 Q N 0.721 120.589 119.800 0.113 0.000 2.398 169 Q HA 0.221 4.561 4.340 0.001 0.000 0.204 169 Q C 1.626 177.584 176.000 -0.071 0.000 0.932 169 Q CA 0.719 56.566 55.803 0.074 0.000 0.916 169 Q CB -0.621 28.284 28.738 0.278 0.000 1.024 169 Q HN 0.798 nan 8.270 nan 0.000 0.504 170 G N 1.332 110.185 108.800 0.088 0.000 2.179 170 G HA2 -0.287 3.673 3.960 0.001 0.000 0.257 170 G HA3 -0.287 3.673 3.960 0.001 0.000 0.257 170 G C -0.182 174.760 174.900 0.070 0.000 1.010 170 G CA 0.007 45.189 45.100 0.137 0.000 0.736 170 G HN 0.263 nan 8.290 nan 0.000 0.513 171 F N 0.310 120.412 119.950 0.253 0.000 2.572 171 F HA 0.352 4.880 4.527 0.002 0.000 0.370 171 F C 1.623 177.529 175.800 0.176 0.000 1.103 171 F CA 0.103 58.237 58.000 0.223 0.000 1.286 171 F CB 0.581 39.705 39.000 0.206 0.000 1.105 171 F HN 0.021 nan 8.300 nan 0.000 0.583 172 R N 4.924 125.433 120.500 0.015 0.000 2.230 172 R HA 0.420 4.761 4.340 0.001 0.000 0.337 172 R C -1.343 174.774 176.300 -0.304 0.000 1.063 172 R CA -0.353 55.287 56.100 -0.767 0.000 0.935 172 R CB 0.244 30.206 30.300 -0.562 0.000 1.121 172 R HN 0.566 nan 8.270 nan 0.000 0.486 173 F N -1.058 118.628 119.950 -0.440 0.000 2.608 173 F HA 0.847 5.375 4.527 0.001 0.000 0.309 173 F C -0.334 175.565 175.800 0.165 0.000 1.103 173 F CA -1.063 56.932 58.000 -0.009 0.000 0.954 173 F CB 1.691 40.728 39.000 0.061 0.000 1.267 173 F HN 0.445 nan 8.300 nan 0.000 0.444 174 G N 0.247 109.251 108.800 0.339 0.000 2.687 174 G HA2 0.598 4.559 3.960 0.001 0.000 0.291 174 G HA3 0.598 4.559 3.960 0.001 0.000 0.291 174 G C -1.962 173.195 174.900 0.429 0.000 1.420 174 G CA -0.534 44.755 45.100 0.314 0.000 0.796 174 G HN 0.917 nan 8.290 nan 0.000 0.485 175 T N -1.783 112.979 114.554 0.345 0.000 2.693 175 T HA 0.586 4.937 4.350 0.001 0.000 0.278 175 T C -0.774 174.153 174.700 0.379 0.000 0.994 175 T CA -0.331 61.943 62.100 0.291 0.000 1.033 175 T CB 1.504 70.480 68.868 0.179 0.000 1.342 175 T HN 0.536 nan 8.240 nan 0.000 0.538 176 V N 2.951 123.050 119.914 0.309 0.000 2.498 176 V HA 0.411 4.532 4.120 0.001 0.000 0.279 176 V C 0.703 176.928 176.094 0.220 0.000 1.048 176 V CA -0.475 61.998 62.300 0.288 0.000 0.967 176 V CB 0.772 32.768 31.823 0.288 0.000 0.988 176 V HN 0.710 nan 8.190 nan 0.000 0.473 177 R N 3.722 124.332 120.500 0.182 0.000 2.585 177 R HA 0.102 4.443 4.340 0.001 0.000 0.275 177 R C 0.639 177.043 176.300 0.173 0.000 1.018 177 R CA 0.234 56.426 56.100 0.153 0.000 1.072 177 R CB -0.071 30.292 30.300 0.105 0.000 0.953 177 R HN 0.820 nan 8.270 nan 0.000 0.419 178 E N -0.761 119.546 120.200 0.178 0.000 2.637 178 E HA -0.224 4.127 4.350 0.001 0.000 0.265 178 E C -0.526 176.234 176.600 0.266 0.000 1.073 178 E CA 0.892 57.410 56.400 0.198 0.000 0.778 178 E CB -1.177 28.619 29.700 0.159 0.000 1.362 178 E HN 0.744 nan 8.360 nan 0.000 0.413 179 S N -1.822 114.029 115.700 0.252 0.000 2.745 179 S HA 0.507 4.978 4.470 0.001 0.000 0.292 179 S C 0.997 175.699 174.600 0.170 0.000 1.133 179 S CA -0.218 58.118 58.200 0.227 0.000 0.998 179 S CB 1.989 65.290 63.200 0.169 0.000 1.087 179 S HN 0.065 nan 8.310 nan 0.000 0.551 180 S N 0.228 115.976 115.700 0.080 0.000 2.402 180 S HA -0.049 4.422 4.470 0.001 0.000 0.229 180 S C 2.013 176.683 174.600 0.118 0.000 1.021 180 S CA 1.195 59.446 58.200 0.085 0.000 0.974 180 S CB -1.206 61.987 63.200 -0.011 0.000 0.800 180 S HN 0.916 nan 8.310 nan 0.000 0.484 181 A N 1.107 123.980 122.820 0.087 0.000 1.902 181 A HA -0.145 4.175 4.320 0.001 0.000 0.217 181 A C 2.055 179.799 177.584 0.266 0.000 1.181 181 A CA 1.825 53.956 52.037 0.156 0.000 0.623 181 A CB -0.823 18.226 19.000 0.082 0.000 0.818 181 A HN 0.737 nan 8.150 nan 0.000 0.443 182 E N -0.311 120.028 120.200 0.232 0.000 2.077 182 E HA -0.238 4.113 4.350 0.001 0.000 0.193 182 E C 1.300 178.041 176.600 0.235 0.000 0.989 182 E CA 1.278 57.844 56.400 0.278 0.000 0.800 182 E CB -0.158 29.702 29.700 0.266 0.000 0.746 182 E HN 0.526 nan 8.360 nan 0.000 0.452 183 D N -0.160 120.355 120.400 0.192 0.000 2.116 183 D HA -0.210 4.431 4.640 0.001 0.000 0.193 183 D C 1.710 178.085 176.300 0.124 0.000 0.998 183 D CA 1.202 55.283 54.000 0.135 0.000 0.836 183 D CB -0.555 40.344 40.800 0.166 0.000 0.951 183 D HN 0.318 nan 8.370 nan 0.000 0.449 184 Y N 1.572 121.923 120.300 0.086 0.000 2.128 184 Y HA -0.234 4.317 4.550 0.002 0.000 0.284 184 Y C 2.207 178.183 175.900 0.127 0.000 1.154 184 Y CA 1.276 59.429 58.100 0.089 0.000 1.149 184 Y CB -0.447 38.085 38.460 0.120 0.000 0.976 184 Y HN -0.185 nan 8.280 nan 0.000 0.505 185 V N 1.503 121.494 119.914 0.128 0.000 2.358 185 V HA -0.292 3.829 4.120 0.001 0.000 0.246 185 V C 2.570 178.694 176.094 0.049 0.000 1.047 185 V CA 2.213 64.605 62.300 0.152 0.000 1.035 185 V CB -0.866 31.189 31.823 0.386 0.000 0.658 185 V HN 0.418 nan 8.190 nan 0.000 0.452 186 R N -0.340 120.128 120.500 -0.054 0.000 2.091 186 R HA -0.214 4.127 4.340 0.001 0.000 0.238 186 R C 2.355 178.523 176.300 -0.220 0.000 1.136 186 R CA 1.794 57.673 56.100 -0.369 0.000 0.959 186 R CB -0.173 29.781 30.300 -0.577 0.000 0.856 186 R HN 0.494 nan 8.270 nan 0.000 0.437 187 Q N -0.422 119.258 119.800 -0.200 0.000 2.062 187 Q HA -0.007 4.334 4.340 0.001 0.000 0.196 187 Q C 2.134 177.955 176.000 -0.298 0.000 0.967 187 Q CA 1.680 57.362 55.803 -0.202 0.000 0.832 187 Q CB 0.212 28.856 28.738 -0.156 0.000 0.899 187 Q HN 0.323 nan 8.270 nan 0.000 0.442 188 S N -0.328 115.056 115.700 -0.527 0.000 2.425 188 S HA 0.057 4.528 4.470 0.001 0.000 0.225 188 S C 0.056 174.057 174.600 -0.999 0.000 1.024 188 S CA 0.458 58.116 58.200 -0.903 0.000 0.951 188 S CB 0.203 62.498 63.200 -1.508 0.000 0.796 188 S HN 0.179 nan 8.310 nan 0.000 0.498 189 F N 0.514 120.408 119.950 -0.094 0.000 2.708 189 F HA 0.386 4.914 4.527 0.001 0.000 0.344 189 F C -2.399 173.446 175.800 0.074 0.000 1.447 189 F CA -2.351 55.667 58.000 0.030 0.000 1.140 189 F CB 0.963 40.013 39.000 0.084 0.000 1.657 189 F HN -0.082 nan 8.300 nan 0.000 0.598 190 P HA -0.175 nan 4.420 nan 0.000 0.216 190 P C 1.206 178.640 177.300 0.223 0.000 1.150 190 P CA 1.602 64.793 63.100 0.151 0.000 0.843 190 P CB 0.465 32.211 31.700 0.075 0.000 0.787 191 E N -0.924 119.406 120.200 0.216 0.000 2.072 191 E HA -0.123 4.228 4.350 0.001 0.000 0.191 191 E C 2.109 178.848 176.600 0.231 0.000 0.985 191 E CA 0.939 57.461 56.400 0.203 0.000 0.801 191 E CB -1.046 28.765 29.700 0.185 0.000 0.750 191 E HN 0.226 nan 8.360 nan 0.000 0.452 192 M N 0.149 119.902 119.600 0.256 0.000 2.117 192 M HA -0.220 4.261 4.480 0.001 0.000 0.262 192 M C 2.346 178.804 176.300 0.263 0.000 1.065 192 M CA 1.728 57.163 55.300 0.225 0.000 1.114 192 M CB -0.196 32.475 32.600 0.118 0.000 1.361 192 M HN 0.260 nan 8.290 nan 0.000 0.408 193 H N 0.265 119.446 119.070 0.186 0.000 2.319 193 H HA -0.165 4.392 4.556 0.001 0.000 0.299 193 H C 1.560 176.953 175.328 0.108 0.000 1.092 193 H CA 2.044 58.179 56.048 0.145 0.000 1.302 193 H CB 0.022 29.856 29.762 0.121 0.000 1.373 193 H HN 0.429 nan 8.280 nan 0.000 0.497 194 E N 0.177 120.444 120.200 0.112 0.000 2.150 194 E HA -0.177 4.173 4.350 0.001 0.000 0.193 194 E C 2.093 178.691 176.600 -0.003 0.000 0.985 194 E CA 0.639 57.055 56.400 0.028 0.000 0.814 194 E CB -0.726 29.040 29.700 0.110 0.000 0.752 194 E HN 0.609 nan 8.360 nan 0.000 0.466 195 Y N 0.836 121.110 120.300 -0.045 0.000 2.242 195 Y HA -0.113 4.438 4.550 0.001 0.000 0.291 195 Y C 2.199 178.013 175.900 -0.144 0.000 1.137 195 Y CA 1.477 59.538 58.100 -0.064 0.000 1.181 195 Y CB -0.112 38.343 38.460 -0.008 0.000 0.989 195 Y HN -0.067 nan 8.280 nan 0.000 0.527 196 M N -0.432 119.090 119.600 -0.131 0.000 2.476 196 M HA -0.081 4.400 4.480 0.001 0.000 0.262 196 M C 2.081 178.239 176.300 -0.236 0.000 1.079 196 M CA 0.836 56.007 55.300 -0.214 0.000 1.104 196 M CB -0.132 32.407 32.600 -0.103 0.000 1.409 196 M HN 0.080 nan 8.290 nan 0.000 0.467 197 R N 2.302 122.629 120.500 -0.289 0.000 2.112 197 R HA -0.204 4.137 4.340 0.001 0.000 0.242 197 R C 1.933 178.070 176.300 -0.273 0.000 1.137 197 R CA 2.293 58.238 56.100 -0.259 0.000 0.944 197 R CB -0.818 29.342 30.300 -0.233 0.000 0.857 197 R HN 0.531 nan 8.270 nan 0.000 0.435 198 R N -1.455 118.779 120.500 -0.443 0.000 2.241 198 R HA -0.135 4.206 4.340 0.001 0.000 0.224 198 R C 0.984 176.930 176.300 -0.590 0.000 1.101 198 R CA 1.658 57.418 56.100 -0.567 0.000 0.995 198 R CB -0.437 29.387 30.300 -0.794 0.000 0.870 198 R HN 0.345 nan 8.270 nan 0.000 0.463 199 Y N 0.365 120.552 120.300 -0.187 0.000 2.442 199 Y HA 0.295 4.846 4.550 0.002 0.000 0.250 199 Y C 0.212 176.118 175.900 0.009 0.000 1.113 199 Y CA -1.115 56.922 58.100 -0.106 0.000 1.273 199 Y CB 0.067 38.432 38.460 -0.159 0.000 1.138 199 Y HN -0.014 nan 8.280 nan 0.000 0.522 200 N N 1.103 119.865 118.700 0.105 0.000 2.415 200 N HA 0.259 5.000 4.740 0.001 0.000 0.248 200 N C -0.184 175.417 175.510 0.152 0.000 1.271 200 N CA 0.246 53.386 53.050 0.150 0.000 0.913 200 N CB 1.316 39.859 38.487 0.093 0.000 1.129 200 N HN 0.025 nan 8.380 nan 0.000 0.444 201 V N -1.535 118.485 119.914 0.177 0.000 3.001 201 V HA 0.518 4.639 4.120 0.001 0.000 0.314 201 V C -2.151 174.000 176.094 0.095 0.000 1.099 201 V CA -1.773 60.599 62.300 0.120 0.000 0.989 201 V CB 2.225 34.073 31.823 0.041 0.000 1.040 201 V HN 0.363 nan 8.190 nan 0.000 0.434 202 P HA 0.265 nan 4.420 nan 0.000 0.222 202 P C 0.248 177.568 177.300 0.034 0.000 1.153 202 P CA 1.652 64.773 63.100 0.036 0.000 0.798 202 P CB 0.264 31.967 31.700 0.006 0.000 0.796 203 A N -2.604 120.227 122.820 0.018 0.000 2.612 203 A HA 0.466 4.787 4.320 0.001 0.000 0.293 203 A C 1.083 178.687 177.584 0.034 0.000 1.075 203 A CA -0.233 51.815 52.037 0.018 0.000 0.680 203 A CB -0.008 18.958 19.000 -0.056 0.000 1.279 203 A HN -0.164 nan 8.150 nan 0.000 0.411 204 T N 1.702 116.320 114.554 0.106 0.000 2.665 204 T HA -0.093 4.258 4.350 0.001 0.000 0.268 204 T C -0.847 173.848 174.700 -0.009 0.000 1.035 204 T CA 2.604 64.821 62.100 0.194 0.000 1.151 204 T CB -1.120 67.875 68.868 0.210 0.000 0.862 204 T HN 0.545 nan 8.240 nan 0.000 0.438 205 P HA -0.058 nan 4.420 nan 0.000 0.218 205 P C 1.064 178.205 177.300 -0.265 0.000 1.148 205 P CA 1.048 64.060 63.100 -0.146 0.000 0.822 205 P CB -0.120 31.489 31.700 -0.151 0.000 0.784 206 D N -0.790 119.412 120.400 -0.329 0.000 2.117 206 D HA -0.092 4.549 4.640 0.001 0.000 0.197 206 D C 2.258 178.069 176.300 -0.815 0.000 0.987 206 D CA 1.688 55.350 54.000 -0.564 0.000 0.829 206 D CB -1.010 39.523 40.800 -0.445 0.000 0.961 206 D HN 0.182 nan 8.370 nan 0.000 0.460 207 G N 0.903 109.201 108.800 -0.836 0.000 2.402 207 G HA2 -0.167 3.794 3.960 0.001 0.000 0.216 207 G HA3 -0.167 3.794 3.960 0.001 0.000 0.216 207 G C 1.906 176.222 174.900 -0.974 0.000 1.162 207 G CA 0.532 44.784 45.100 -1.413 0.000 0.777 207 G HN 0.207 nan 8.290 nan 0.000 0.539 208 V N 0.646 120.192 119.914 -0.613 0.000 2.343 208 V HA -0.269 3.852 4.120 0.001 0.000 0.247 208 V C 2.905 178.919 176.094 -0.133 0.000 1.051 208 V CA 2.294 64.491 62.300 -0.172 0.000 1.036 208 V CB -0.645 31.170 31.823 -0.014 0.000 0.654 208 V HN 0.429 nan 8.190 nan 0.000 0.451 209 Q N -1.311 118.364 119.800 -0.209 0.000 2.084 209 Q HA -0.194 4.147 4.340 0.001 0.000 0.202 209 Q C 2.236 178.237 176.000 0.002 0.000 0.978 209 Q CA 1.805 57.535 55.803 -0.122 0.000 0.844 209 Q CB -0.234 28.391 28.738 -0.189 0.000 0.898 209 Q HN 0.659 nan 8.270 nan 0.000 0.426 210 Y N 0.086 120.326 120.300 -0.101 0.000 2.352 210 Y HA -0.139 4.412 4.550 0.002 0.000 0.292 210 Y C 1.952 177.835 175.900 -0.029 0.000 1.136 210 Y CA 0.364 58.427 58.100 -0.062 0.000 1.227 210 Y CB -0.314 38.101 38.460 -0.075 0.000 0.991 210 Y HN 0.186 nan 8.280 nan 0.000 0.545 211 L N 0.286 121.578 121.223 0.115 0.000 2.130 211 L HA -0.069 4.272 4.340 0.001 0.000 0.200 211 L C 2.157 179.081 176.870 0.090 0.000 1.075 211 L CA 1.745 56.651 54.840 0.111 0.000 0.768 211 L CB -0.616 41.521 42.059 0.131 0.000 0.933 211 L HN 0.146 nan 8.230 nan 0.000 0.451 212 K N 0.096 120.538 120.400 0.070 0.000 2.116 212 K HA -0.053 4.268 4.320 0.001 0.000 0.203 212 K C 0.402 177.035 176.600 0.056 0.000 1.052 212 K CA 0.387 56.711 56.287 0.061 0.000 0.952 212 K CB 0.197 32.726 32.500 0.049 0.000 0.729 212 K HN 0.407 nan 8.250 nan 0.000 0.446 213 N N 0.892 119.627 118.700 0.058 0.000 2.489 213 N HA 0.078 4.819 4.740 0.001 0.000 0.284 213 N C -1.187 174.359 175.510 0.061 0.000 1.158 213 N CA -0.842 52.241 53.050 0.055 0.000 0.965 213 N CB 1.142 39.661 38.487 0.054 0.000 1.195 213 N HN 0.006 nan 8.380 nan 0.000 0.506 214 D N 1.039 121.468 120.400 0.049 0.000 2.264 214 D HA 0.253 4.894 4.640 0.001 0.000 0.249 214 D C -1.881 174.444 176.300 0.043 0.000 1.070 214 D CA -0.979 53.046 54.000 0.042 0.000 0.912 214 D CB 0.584 41.404 40.800 0.033 0.000 1.193 214 D HN 0.337 nan 8.370 nan 0.000 0.427 215 P HA 0.133 nan 4.420 nan 0.000 0.275 215 P C -0.346 176.972 177.300 0.031 0.000 1.227 215 P CA -0.364 62.751 63.100 0.025 0.000 0.781 215 P CB 0.861 32.567 31.700 0.010 0.000 0.906 216 E N 1.914 122.133 120.200 0.032 0.000 2.351 216 E HA -0.027 4.323 4.350 0.001 0.000 0.266 216 E C 0.268 176.877 176.600 0.016 0.000 1.031 216 E CA 0.068 56.493 56.400 0.042 0.000 0.911 216 E CB 0.418 30.146 29.700 0.047 0.000 0.986 216 E HN 0.306 nan 8.360 nan 0.000 0.446 217 K N 3.472 123.878 120.400 0.009 0.000 2.391 217 K HA 0.262 4.582 4.320 0.001 0.000 0.197 217 K C -0.146 176.438 176.600 -0.027 0.000 1.087 217 K CA 0.038 56.283 56.287 -0.070 0.000 1.012 217 K CB 0.627 32.952 32.500 -0.292 0.000 0.925 217 K HN 0.433 nan 8.250 nan 0.000 0.547 218 L N 0.915 122.168 121.223 0.050 0.000 2.386 218 L HA 0.267 4.608 4.340 0.001 0.000 0.271 218 L C 0.150 177.079 176.870 0.098 0.000 0.993 218 L CA -0.659 54.220 54.840 0.065 0.000 0.819 218 L CB 2.048 44.201 42.059 0.156 0.000 1.294 218 L HN -0.026 nan 8.230 nan 0.000 0.414 219 D N 1.623 122.092 120.400 0.114 0.000 2.234 219 D HA 0.121 4.761 4.640 0.001 0.000 0.205 219 D C 0.386 176.787 176.300 0.168 0.000 0.962 219 D CA 0.753 54.857 54.000 0.174 0.000 0.855 219 D CB 0.812 41.798 40.800 0.309 0.000 0.951 219 D HN 0.539 nan 8.370 nan 0.000 0.500 220 A N -0.017 122.926 122.820 0.205 0.000 2.604 220 A HA 0.528 4.848 4.320 0.001 0.000 0.295 220 A C -1.964 175.829 177.584 0.348 0.000 1.067 220 A CA -0.649 51.510 52.037 0.203 0.000 0.683 220 A CB 1.688 20.729 19.000 0.069 0.000 1.281 220 A HN -0.008 nan 8.150 nan 0.000 0.407 221 F N 1.495 121.530 119.950 0.142 0.000 2.547 221 F HA 0.748 5.276 4.527 0.001 0.000 0.316 221 F C -1.326 174.572 175.800 0.163 0.000 1.121 221 F CA -1.295 56.804 58.000 0.166 0.000 0.911 221 F CB 1.246 40.329 39.000 0.139 0.000 1.179 221 F HN 0.462 nan 8.300 nan 0.000 0.443 222 I N 7.761 128.144 120.570 -0.311 0.000 2.321 222 I HA 0.533 4.704 4.170 0.001 0.000 0.291 222 I C -0.510 175.255 176.117 -0.586 0.000 0.998 222 I CA -0.441 60.701 61.300 -0.263 0.000 1.227 222 I CB 1.592 39.644 38.000 0.086 0.000 1.368 222 I HN 0.707 nan 8.210 nan 0.000 0.466 223 M N 4.779 124.104 119.600 -0.458 0.000 3.012 223 M HA 0.329 4.810 4.480 0.001 0.000 0.272 223 M C -1.886 174.288 176.300 -0.210 0.000 1.187 223 M CA -0.642 54.445 55.300 -0.355 0.000 0.813 223 M CB 1.367 33.682 32.600 -0.475 0.000 1.626 223 M HN 0.295 nan 8.290 nan 0.000 0.507 224 D N 2.269 122.585 120.400 -0.139 0.000 2.658 224 D HA -0.020 4.621 4.640 0.001 0.000 0.230 224 D C 0.606 176.881 176.300 -0.042 0.000 1.118 224 D CA 0.530 54.470 54.000 -0.099 0.000 0.848 224 D CB 0.537 41.344 40.800 0.012 0.000 1.160 224 D HN 0.554 nan 8.370 nan 0.000 0.497 225 K N 2.222 122.576 120.400 -0.078 0.000 2.147 225 K HA -0.165 4.155 4.320 0.001 0.000 0.205 225 K C 1.789 178.462 176.600 0.121 0.000 1.049 225 K CA 1.056 57.342 56.287 -0.002 0.000 0.936 225 K CB 0.039 32.510 32.500 -0.049 0.000 0.722 225 K HN 0.452 nan 8.250 nan 0.000 0.446 226 A N 1.064 123.984 122.820 0.166 0.000 1.978 226 A HA -0.147 4.174 4.320 0.001 0.000 0.220 226 A C 1.984 179.838 177.584 0.450 0.000 1.170 226 A CA 1.305 53.563 52.037 0.368 0.000 0.636 226 A CB -0.448 18.814 19.000 0.436 0.000 0.810 226 A HN 0.293 nan 8.150 nan 0.000 0.448 227 L N -1.040 120.373 121.223 0.317 0.000 2.127 227 L HA -0.040 4.301 4.340 0.001 0.000 0.203 227 L C 2.456 179.502 176.870 0.294 0.000 1.080 227 L CA 0.604 55.625 54.840 0.301 0.000 0.768 227 L CB -0.532 41.651 42.059 0.207 0.000 0.924 227 L HN 0.329 nan 8.230 nan 0.000 0.444 228 L N -0.282 121.074 121.223 0.222 0.000 2.083 228 L HA -0.203 4.138 4.340 0.001 0.000 0.209 228 L C 2.174 179.177 176.870 0.220 0.000 1.083 228 L CA 0.973 55.935 54.840 0.204 0.000 0.752 228 L CB -0.671 41.468 42.059 0.133 0.000 0.899 228 L HN 0.270 nan 8.230 nan 0.000 0.433 229 D N -0.666 119.888 120.400 0.256 0.000 2.144 229 D HA -0.232 4.408 4.640 0.001 0.000 0.199 229 D C 1.904 178.404 176.300 0.333 0.000 0.984 229 D CA 1.202 55.365 54.000 0.272 0.000 0.834 229 D CB -0.199 40.775 40.800 0.290 0.000 0.955 229 D HN 0.299 nan 8.370 nan 0.000 0.465 230 Y N 2.032 122.517 120.300 0.308 0.000 2.128 230 Y HA -0.203 4.347 4.550 0.001 0.000 0.284 230 Y C 2.094 178.075 175.900 0.136 0.000 1.154 230 Y CA 1.580 59.790 58.100 0.182 0.000 1.149 230 Y CB 0.041 38.487 38.460 -0.022 0.000 0.976 230 Y HN -0.120 nan 8.280 nan 0.000 0.505 231 E N -0.491 119.776 120.200 0.111 0.000 2.110 231 E HA -0.159 4.192 4.350 0.001 0.000 0.193 231 E C 2.412 179.009 176.600 -0.005 0.000 0.988 231 E CA 1.429 57.843 56.400 0.023 0.000 0.804 231 E CB -0.475 29.306 29.700 0.135 0.000 0.745 231 E HN 0.421 nan 8.360 nan 0.000 0.458 232 V N 1.902 121.848 119.914 0.054 0.000 2.407 232 V HA -0.240 3.881 4.120 0.001 0.000 0.248 232 V C 2.646 178.746 176.094 0.010 0.000 1.055 232 V CA 1.966 64.295 62.300 0.048 0.000 1.049 232 V CB -0.693 31.178 31.823 0.080 0.000 0.662 232 V HN 0.329 nan 8.190 nan 0.000 0.455 233 S N 1.139 116.832 115.700 -0.013 0.000 2.423 233 S HA -0.081 4.390 4.470 0.001 0.000 0.231 233 S C 1.748 176.293 174.600 -0.091 0.000 1.014 233 S CA 1.462 59.648 58.200 -0.023 0.000 0.965 233 S CB -0.599 62.619 63.200 0.031 0.000 0.785 233 S HN 0.777 nan 8.310 nan 0.000 0.495 234 I N -0.906 119.552 120.570 -0.187 0.000 3.875 234 I HA 0.376 4.547 4.170 0.001 0.000 0.329 234 I C -0.059 176.019 176.117 -0.065 0.000 1.295 234 I CA -0.357 60.850 61.300 -0.155 0.000 1.129 234 I CB -0.200 37.647 38.000 -0.255 0.000 1.008 234 I HN -0.045 nan 8.210 nan 0.000 0.413 235 D N 2.441 122.819 120.400 -0.038 0.000 2.374 235 D HA 0.335 4.975 4.640 0.001 0.000 0.240 235 D C 1.310 177.612 176.300 0.003 0.000 1.229 235 D CA 0.056 54.054 54.000 -0.003 0.000 0.895 235 D CB 1.707 42.516 40.800 0.014 0.000 1.046 235 D HN 0.315 nan 8.370 nan 0.000 0.498 236 A N 3.798 126.622 122.820 0.005 0.000 2.172 236 A HA -0.088 4.233 4.320 0.001 0.000 0.216 236 A C 1.430 179.023 177.584 0.014 0.000 1.154 236 A CA 0.718 52.761 52.037 0.009 0.000 0.701 236 A CB 0.073 19.078 19.000 0.010 0.000 0.789 236 A HN 0.525 nan 8.150 nan 0.000 0.465 237 D N -2.060 118.350 120.400 0.017 0.000 2.360 237 D HA 0.046 4.687 4.640 0.001 0.000 0.210 237 D C 0.812 177.126 176.300 0.022 0.000 1.047 237 D CA 0.798 54.810 54.000 0.020 0.000 0.854 237 D CB -0.051 40.763 40.800 0.023 0.000 0.936 237 D HN 0.459 nan 8.370 nan 0.000 0.514 238 C N 1.806 121.120 119.300 0.023 0.000 4.454 238 C HA -0.199 4.262 4.460 0.001 0.000 0.298 238 C C 1.421 176.428 174.990 0.030 0.000 1.384 238 C CA 1.198 60.231 59.018 0.026 0.000 2.002 238 C CB -2.405 25.349 27.740 0.023 0.000 1.249 238 C HN 0.530 nan 8.230 nan 0.000 0.783 239 K N -0.231 120.189 120.400 0.033 0.000 2.373 239 K HA 0.507 4.828 4.320 0.001 0.000 0.202 239 K C 0.219 176.846 176.600 0.045 0.000 1.025 239 K CA -0.144 56.165 56.287 0.037 0.000 1.115 239 K CB 0.233 32.755 32.500 0.036 0.000 0.858 239 K HN 0.645 nan 8.250 nan 0.000 0.525 240 L N 1.694 122.946 121.223 0.048 0.000 2.354 240 L HA 0.580 4.921 4.340 0.001 0.000 0.269 240 L C -0.784 176.120 176.870 0.058 0.000 1.005 240 L CA -1.256 53.620 54.840 0.060 0.000 0.819 240 L CB 1.958 44.059 42.059 0.069 0.000 1.311 240 L HN 0.044 nan 8.230 nan 0.000 0.423 241 L N 0.863 122.123 121.223 0.062 0.000 2.409 241 L HA 0.584 4.925 4.340 0.001 0.000 0.262 241 L C -0.347 176.561 176.870 0.063 0.000 0.992 241 L CA -0.666 54.208 54.840 0.055 0.000 0.817 241 L CB 2.681 44.765 42.059 0.041 0.000 1.350 241 L HN 0.602 nan 8.230 nan 0.000 0.411 242 T N -0.293 114.297 114.554 0.060 0.000 2.829 242 T HA 0.729 5.080 4.350 0.001 0.000 0.282 242 T C -0.284 174.441 174.700 0.042 0.000 0.990 242 T CA -0.694 61.441 62.100 0.059 0.000 1.028 242 T CB 1.752 70.658 68.868 0.063 0.000 0.951 242 T HN 0.467 nan 8.240 nan 0.000 0.460 243 V N -1.236 118.700 119.914 0.037 0.000 3.102 243 V HA 1.028 5.149 4.120 0.001 0.000 0.312 243 V C 0.382 176.491 176.094 0.025 0.000 1.135 243 V CA -0.207 62.104 62.300 0.018 0.000 1.022 243 V CB 0.871 32.690 31.823 -0.007 0.000 1.056 243 V HN 1.867 nan 8.190 nan 0.000 0.436 244 G N 1.108 109.913 108.800 0.009 0.000 2.712 244 G HA2 -0.035 3.926 3.960 0.001 0.000 0.683 244 G HA3 -0.035 3.926 3.960 0.001 0.000 0.683 244 G C -0.682 174.247 174.900 0.049 0.000 1.320 244 G CA -0.468 44.637 45.100 0.009 0.000 0.847 244 G HN 0.996 nan 8.290 nan 0.000 0.553 245 K N 0.642 121.073 120.400 0.052 0.000 2.219 245 K HA 0.387 4.707 4.320 0.001 0.000 0.258 245 K C -1.955 174.748 176.600 0.171 0.000 1.008 245 K CA -1.101 55.234 56.287 0.081 0.000 0.928 245 K CB 0.345 32.888 32.500 0.072 0.000 0.983 245 K HN 0.334 nan 8.250 nan 0.000 0.484 246 P HA 0.129 nan 4.420 nan 0.000 0.270 246 P C -0.783 176.669 177.300 0.254 0.000 1.223 246 P CA 0.031 63.200 63.100 0.115 0.000 0.785 246 P CB 0.234 31.941 31.700 0.012 0.000 0.923 247 F N -2.757 117.132 119.950 -0.103 0.000 2.703 247 F HA 0.649 5.177 4.527 0.002 0.000 0.308 247 F C -0.496 175.132 175.800 -0.287 0.000 1.126 247 F CA -1.326 56.589 58.000 -0.143 0.000 0.959 247 F CB 0.755 39.692 39.000 -0.104 0.000 1.297 247 F HN 0.518 nan 8.300 nan 0.000 0.441 248 A N 2.132 124.777 122.820 -0.291 0.000 2.610 248 A HA -0.209 4.112 4.320 0.001 0.000 0.299 248 A C -0.324 177.019 177.584 -0.402 0.000 1.487 248 A CA 0.699 52.434 52.037 -0.504 0.000 0.743 248 A CB -2.574 15.784 19.000 -1.069 0.000 1.070 248 A HN 0.790 nan 8.150 nan 0.000 0.439 249 I N 0.067 120.473 120.570 -0.274 0.000 2.556 249 I HA 0.273 4.444 4.170 0.001 0.000 0.284 249 I C 0.806 176.778 176.117 -0.242 0.000 1.114 249 I CA 0.813 61.959 61.300 -0.257 0.000 1.418 249 I CB 0.573 38.455 38.000 -0.195 0.000 1.394 249 I HN 0.543 nan 8.210 nan 0.000 0.552 250 E N 3.524 123.558 120.200 -0.277 0.000 2.356 250 E HA 0.484 4.835 4.350 0.001 0.000 0.275 250 E C -0.405 175.996 176.600 -0.332 0.000 0.904 250 E CA -0.844 55.389 56.400 -0.277 0.000 0.757 250 E CB 2.052 31.597 29.700 -0.259 0.000 1.232 250 E HN 0.682 nan 8.360 nan 0.000 0.442 251 G N 0.753 109.358 108.800 -0.326 0.000 2.476 251 G HA2 0.317 4.278 3.960 0.001 0.000 0.286 251 G HA3 0.317 4.278 3.960 0.001 0.000 0.286 251 G C -1.115 173.582 174.900 -0.338 0.000 1.177 251 G CA -0.161 44.725 45.100 -0.356 0.000 0.870 251 G HN 0.228 nan 8.290 nan 0.000 0.528 252 Y N -0.212 119.780 120.300 -0.513 0.000 2.320 252 Y HA 0.631 5.181 4.550 0.001 0.000 0.334 252 Y C 0.838 176.286 175.900 -0.752 0.000 1.055 252 Y CA -1.190 56.495 58.100 -0.691 0.000 1.143 252 Y CB 1.738 39.581 38.460 -1.029 0.000 1.193 252 Y HN 0.691 nan 8.280 nan 0.000 0.477 253 G N 2.406 111.099 108.800 -0.178 0.000 2.680 253 G HA2 0.634 4.595 3.960 0.001 0.000 0.290 253 G HA3 0.634 4.595 3.960 0.001 0.000 0.290 253 G C -1.329 173.864 174.900 0.489 0.000 1.355 253 G CA -0.967 44.220 45.100 0.145 0.000 0.903 253 G HN 0.512 nan 8.290 nan 0.000 0.474 254 I N 0.889 121.760 120.570 0.502 0.000 2.474 254 I HA 0.381 4.552 4.170 0.001 0.000 0.287 254 I C 1.085 177.381 176.117 0.300 0.000 1.048 254 I CA -0.233 61.305 61.300 0.397 0.000 1.383 254 I CB 1.392 39.549 38.000 0.261 0.000 1.412 254 I HN 0.481 nan 8.210 nan 0.000 0.531 255 G N 6.801 115.765 108.800 0.273 0.000 2.348 255 G HA2 0.697 4.657 3.960 0.001 0.000 0.312 255 G HA3 0.697 4.657 3.960 0.001 0.000 0.312 255 G C -0.889 173.978 174.900 -0.054 0.000 1.126 255 G CA -0.359 44.736 45.100 -0.008 0.000 0.865 255 G HN 0.440 nan 8.290 nan 0.000 0.474 256 L N 2.110 123.231 121.223 -0.170 0.000 2.409 256 L HA 0.503 4.844 4.340 0.001 0.000 0.255 256 L C -2.223 174.556 176.870 -0.152 0.000 1.027 256 L CA -2.270 52.497 54.840 -0.122 0.000 0.834 256 L CB 3.249 45.252 42.059 -0.094 0.000 1.426 256 L HN 0.312 nan 8.230 nan 0.000 0.411 257 P HA 0.099 nan 4.420 nan 0.000 0.270 257 P C -2.659 174.577 177.300 -0.107 0.000 1.223 257 P CA -1.185 61.854 63.100 -0.101 0.000 0.785 257 P CB -0.606 31.056 31.700 -0.064 0.000 0.923 258 P HA -0.040 nan 4.420 nan 0.000 0.268 258 P C -0.305 176.959 177.300 -0.060 0.000 1.205 258 P CA 0.393 63.439 63.100 -0.090 0.000 0.771 258 P CB -0.282 31.370 31.700 -0.079 0.000 0.858 259 N N -1.538 117.132 118.700 -0.051 0.000 2.725 259 N HA -0.185 4.555 4.740 0.001 0.000 0.249 259 N C -0.073 175.418 175.510 -0.032 0.000 1.103 259 N CA 0.591 53.620 53.050 -0.034 0.000 0.707 259 N CB -1.802 36.670 38.487 -0.026 0.000 1.043 259 N HN 0.473 nan 8.380 nan 0.000 0.553 260 S N 0.686 116.361 115.700 -0.042 0.000 2.549 260 S HA 0.192 4.663 4.470 0.001 0.000 0.283 260 S C -0.752 173.831 174.600 -0.027 0.000 1.320 260 S CA -1.266 56.911 58.200 -0.039 0.000 1.058 260 S CB 0.839 64.008 63.200 -0.053 0.000 0.882 260 S HN 0.114 nan 8.310 nan 0.000 0.498 261 P HA 0.011 nan 4.420 nan 0.000 0.237 261 P C 1.001 178.294 177.300 -0.010 0.000 1.178 261 P CA 0.676 63.769 63.100 -0.012 0.000 0.766 261 P CB 0.015 31.710 31.700 -0.008 0.000 0.876 262 L N -1.130 120.080 121.223 -0.022 0.000 2.341 262 L HA 0.002 4.343 4.340 0.001 0.000 0.214 262 L C 2.277 179.143 176.870 -0.006 0.000 1.115 262 L CA 0.980 55.808 54.840 -0.019 0.000 0.820 262 L CB -1.399 40.626 42.059 -0.057 0.000 0.944 262 L HN -0.052 nan 8.230 nan 0.000 0.452 263 T N -0.613 113.936 114.554 -0.009 0.000 2.746 263 T HA -0.159 4.191 4.350 0.001 0.000 0.267 263 T C 2.179 176.890 174.700 0.018 0.000 1.039 263 T CA 1.759 63.861 62.100 0.005 0.000 1.142 263 T CB -0.114 68.752 68.868 -0.003 0.000 0.866 263 T HN 0.255 nan 8.240 nan 0.000 0.444 264 S N 1.722 117.429 115.700 0.012 0.000 2.382 264 S HA -0.096 4.375 4.470 0.001 0.000 0.228 264 S C 2.083 176.693 174.600 0.016 0.000 1.027 264 S CA 0.791 59.000 58.200 0.014 0.000 0.991 264 S CB -0.357 62.849 63.200 0.010 0.000 0.823 264 S HN 0.493 nan 8.310 nan 0.000 0.469 265 N N 1.337 120.049 118.700 0.020 0.000 2.216 265 N HA 0.085 4.826 4.740 0.001 0.000 0.183 265 N C 1.666 177.190 175.510 0.023 0.000 1.017 265 N CA 0.870 53.935 53.050 0.025 0.000 0.861 265 N CB -0.258 38.253 38.487 0.040 0.000 0.986 265 N HN 0.395 nan 8.380 nan 0.000 0.428 266 I N 0.739 121.331 120.570 0.036 0.000 2.286 266 I HA -0.155 4.016 4.170 0.001 0.000 0.245 266 I C 2.060 178.187 176.117 0.017 0.000 1.104 266 I CA 0.649 61.975 61.300 0.044 0.000 1.397 266 I CB -0.163 37.881 38.000 0.072 0.000 1.072 266 I HN -0.012 nan 8.210 nan 0.000 0.417 267 S N 0.471 116.189 115.700 0.031 0.000 2.368 267 S HA -0.202 4.269 4.470 0.001 0.000 0.225 267 S C 1.853 176.451 174.600 -0.003 0.000 1.030 267 S CA 1.360 59.579 58.200 0.033 0.000 0.999 267 S CB -0.287 62.936 63.200 0.039 0.000 0.844 267 S HN 0.460 nan 8.310 nan 0.000 0.459 268 E N 0.804 120.995 120.200 -0.014 0.000 2.110 268 E HA -0.101 4.250 4.350 0.001 0.000 0.193 268 E C 2.029 178.574 176.600 -0.091 0.000 0.988 268 E CA 0.867 57.251 56.400 -0.027 0.000 0.804 268 E CB -0.265 29.429 29.700 -0.011 0.000 0.745 268 E HN 0.424 nan 8.360 nan 0.000 0.458 269 L N 0.585 121.704 121.223 -0.173 0.000 2.027 269 L HA -0.169 4.172 4.340 0.001 0.000 0.206 269 L C 2.467 178.883 176.870 -0.756 0.000 1.074 269 L CA 0.864 55.425 54.840 -0.466 0.000 0.745 269 L CB -0.295 41.496 42.059 -0.446 0.000 0.898 269 L HN 0.149 nan 8.230 nan 0.000 0.433 270 I N -0.867 119.477 120.570 -0.378 0.000 2.208 270 I HA -0.357 3.814 4.170 0.001 0.000 0.245 270 I C 2.857 178.987 176.117 0.022 0.000 1.097 270 I CA 1.475 62.710 61.300 -0.110 0.000 1.363 270 I CB -0.290 37.783 38.000 0.121 0.000 1.051 270 I HN 0.253 nan 8.210 nan 0.000 0.413 271 S N 0.248 115.952 115.700 0.006 0.000 2.359 271 S HA -0.275 4.196 4.470 0.001 0.000 0.224 271 S C 2.019 176.684 174.600 0.109 0.000 1.035 271 S CA 1.709 59.945 58.200 0.060 0.000 1.018 271 S CB -0.183 63.039 63.200 0.037 0.000 0.876 271 S HN 0.454 nan 8.310 nan 0.000 0.448 272 Q N -1.031 118.818 119.800 0.083 0.000 2.084 272 Q HA -0.108 4.233 4.340 0.001 0.000 0.202 272 Q C 2.012 178.279 176.000 0.446 0.000 0.978 272 Q CA 1.674 57.622 55.803 0.242 0.000 0.844 272 Q CB -0.296 28.524 28.738 0.137 0.000 0.898 272 Q HN 0.643 nan 8.270 nan 0.000 0.426 273 Y N 1.084 121.536 120.300 0.254 0.000 2.181 273 Y HA -0.155 4.396 4.550 0.002 0.000 0.288 273 Y C 2.046 178.139 175.900 0.321 0.000 1.146 273 Y CA 0.731 59.025 58.100 0.324 0.000 1.164 273 Y CB -0.458 38.261 38.460 0.431 0.000 0.982 273 Y HN 0.036 nan 8.280 nan 0.000 0.515 274 K N 0.109 120.752 120.400 0.406 0.000 2.026 274 K HA -0.125 4.196 4.320 0.001 0.000 0.208 274 K C 2.077 178.784 176.600 0.178 0.000 1.048 274 K CA 1.770 58.218 56.287 0.268 0.000 0.929 274 K CB -0.362 32.255 32.500 0.196 0.000 0.713 274 K HN 0.333 nan 8.250 nan 0.000 0.439 275 S N -0.052 115.726 115.700 0.130 0.000 2.607 275 S HA -0.048 4.423 4.470 0.001 0.000 0.224 275 S C 0.771 175.199 174.600 -0.288 0.000 0.969 275 S CA 0.543 58.706 58.200 -0.061 0.000 0.927 275 S CB -0.245 62.891 63.200 -0.107 0.000 0.772 275 S HN 0.347 nan 8.310 nan 0.000 0.533 276 H N -0.157 119.000 119.070 0.145 0.000 2.785 276 H HA 0.470 5.026 4.556 0.001 0.000 0.268 276 H C 1.428 176.840 175.328 0.141 0.000 1.153 276 H CA 0.008 56.131 56.048 0.124 0.000 1.111 276 H CB 0.782 30.614 29.762 0.116 0.000 1.633 276 H HN 0.434 nan 8.280 nan 0.000 0.576 277 G N 0.433 109.366 108.800 0.222 0.000 2.175 277 G HA2 -0.380 3.581 3.960 0.001 0.000 0.244 277 G HA3 -0.380 3.581 3.960 0.001 0.000 0.244 277 G C 0.953 176.010 174.900 0.261 0.000 0.982 277 G CA 0.394 45.609 45.100 0.192 0.000 0.641 277 G HN 0.387 nan 8.290 nan 0.000 0.527 278 F N 0.881 120.907 119.950 0.127 0.000 2.171 278 F HA 0.168 4.695 4.527 0.001 0.000 0.300 278 F C 2.462 178.323 175.800 0.102 0.000 1.090 278 F CA 2.334 60.377 58.000 0.071 0.000 1.293 278 F CB -0.248 38.752 39.000 -0.000 0.000 1.013 278 F HN 0.198 nan 8.300 nan 0.000 0.486 279 M N 0.308 119.988 119.600 0.133 0.000 2.159 279 M HA -0.175 4.306 4.480 0.001 0.000 0.263 279 M C 1.759 178.154 176.300 0.158 0.000 1.063 279 M CA 1.391 56.762 55.300 0.119 0.000 1.110 279 M CB -0.910 31.862 32.600 0.287 0.000 1.374 279 M HN -0.031 nan 8.290 nan 0.000 0.411 280 D N -0.577 119.907 120.400 0.141 0.000 2.097 280 D HA -0.109 4.532 4.640 0.001 0.000 0.195 280 D C 2.219 178.607 176.300 0.147 0.000 0.989 280 D CA 1.199 55.281 54.000 0.137 0.000 0.827 280 D CB -0.407 40.449 40.800 0.092 0.000 0.966 280 D HN 0.143 nan 8.370 nan 0.000 0.456 281 V N 1.108 121.082 119.914 0.100 0.000 2.287 281 V HA -0.231 3.890 4.120 0.001 0.000 0.248 281 V C 2.645 178.743 176.094 0.007 0.000 1.053 281 V CA 1.248 63.592 62.300 0.073 0.000 1.027 281 V CB -0.492 31.413 31.823 0.137 0.000 0.646 281 V HN 0.211 nan 8.190 nan 0.000 0.447 282 L N -0.725 120.409 121.223 -0.148 0.000 2.046 282 L HA -0.202 4.138 4.340 0.001 0.000 0.208 282 L C 2.657 179.647 176.870 0.199 0.000 1.077 282 L CA 1.953 56.664 54.840 -0.215 0.000 0.747 282 L CB -0.930 40.556 42.059 -0.956 0.000 0.896 282 L HN 0.490 nan 8.230 nan 0.000 0.432 283 H N 0.658 119.915 119.070 0.312 0.000 2.321 283 H HA -0.187 4.369 4.556 0.001 0.000 0.300 283 H C 1.613 177.179 175.328 0.398 0.000 1.087 283 H CA 2.115 58.493 56.048 0.550 0.000 1.319 283 H CB 0.113 30.122 29.762 0.411 0.000 1.379 283 H HN 0.316 nan 8.280 nan 0.000 0.501 284 D N 0.553 121.178 120.400 0.373 0.000 2.144 284 D HA -0.123 4.518 4.640 0.001 0.000 0.199 284 D C 2.308 178.657 176.300 0.081 0.000 0.984 284 D CA 0.866 55.011 54.000 0.241 0.000 0.834 284 D CB -0.167 40.739 40.800 0.177 0.000 0.955 284 D HN 0.417 nan 8.370 nan 0.000 0.465 285 K N -0.454 119.929 120.400 -0.028 0.000 2.025 285 K HA -0.133 4.188 4.320 0.001 0.000 0.207 285 K C 1.766 178.122 176.600 -0.406 0.000 1.049 285 K CA 1.057 57.160 56.287 -0.308 0.000 0.933 285 K CB -0.122 32.058 32.500 -0.533 0.000 0.714 285 K HN 0.169 nan 8.250 nan 0.000 0.438 286 W N -0.506 120.830 121.300 0.060 0.000 2.812 286 W HA 0.140 4.802 4.660 0.003 0.000 0.263 286 W C 0.357 176.831 176.519 -0.075 0.000 1.284 286 W CA -0.537 56.804 57.345 -0.007 0.000 1.430 286 W CB 0.085 29.529 29.460 -0.027 0.000 1.088 286 W HN -0.042 nan 8.180 nan 0.000 0.623 287 Y N 0.000 120.359 120.300 0.098 0.000 2.660 287 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 287 Y CA 0.000 58.170 58.100 0.117 0.000 1.940 287 Y CB 0.000 38.365 38.460 -0.158 0.000 1.050 287 Y HN 0.000 nan 8.280 nan 0.000 0.758