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 3fo2_1_A DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPLS LPVSLGDQAS IScRSSQSIV HSNGNTYLQW YLQKPGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI NRVEAEDLGV YYcFQGSHLP DATA SEQUENCE PTFGGGTKLE IKRTVAAPSV FIFPPSDEQL KSGTASVVcL LNNFYPREAK DATA SEQUENCE VQWKVDNALQ SGNSQESVTE QDSKDSTYSL SSTLTLSKAD YEKHKVYAcE DATA SEQUENCE VTHQGLSSPV TKSFNR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.582 176.600 -0.029 0.000 1.382 1 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 1 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 2 L N 1.823 123.014 121.223 -0.054 0.000 2.331 2 L HA 0.281 4.616 4.340 -0.007 0.000 0.278 2 L C -0.663 176.167 176.870 -0.068 0.000 1.106 2 L CA -0.469 54.317 54.840 -0.090 0.000 0.824 2 L CB 0.973 42.934 42.059 -0.162 0.000 1.142 2 L HN 0.297 nan 8.230 nan 0.000 0.443 3 V N 5.710 125.595 119.914 -0.048 0.000 2.427 3 V HA 0.383 4.499 4.120 -0.007 0.000 0.286 3 V C 0.183 176.264 176.094 -0.022 0.000 1.034 3 V CA -0.655 61.631 62.300 -0.023 0.000 0.893 3 V CB 1.566 33.388 31.823 -0.002 0.000 0.982 3 V HN 0.620 nan 8.190 nan 0.000 0.452 4 M N 3.620 123.212 119.600 -0.014 0.000 2.129 4 M HA 0.392 4.867 4.480 -0.007 0.000 0.348 4 M C -0.178 176.148 176.300 0.042 0.000 1.116 4 M CA -0.086 55.212 55.300 -0.004 0.000 1.022 4 M CB 1.154 33.725 32.600 -0.047 0.000 1.599 4 M HN 0.541 nan 8.290 nan 0.000 0.449 5 T N 3.967 118.556 114.554 0.059 0.000 2.788 5 T HA 0.410 4.755 4.350 -0.007 0.000 0.296 5 T C -0.047 174.715 174.700 0.103 0.000 1.009 5 T CA -0.468 61.677 62.100 0.075 0.000 0.949 5 T CB 1.057 69.964 68.868 0.064 0.000 0.946 5 T HN 0.492 nan 8.240 nan 0.000 0.453 6 Q N 2.308 122.178 119.800 0.116 0.000 2.271 6 Q HA 0.615 4.951 4.340 -0.007 0.000 0.258 6 Q C -0.192 175.887 176.000 0.132 0.000 0.936 6 Q CA -0.702 55.192 55.803 0.152 0.000 0.909 6 Q CB 1.611 30.451 28.738 0.170 0.000 1.253 6 Q HN 0.779 nan 8.270 nan 0.000 0.440 7 T N -0.659 113.979 114.554 0.140 0.000 2.903 7 T HA 0.628 4.974 4.350 -0.007 0.000 0.299 7 T C -2.756 172.003 174.700 0.098 0.000 1.093 7 T CA -1.993 60.169 62.100 0.103 0.000 1.002 7 T CB 1.840 70.757 68.868 0.081 0.000 1.127 7 T HN 0.267 nan 8.240 nan 0.000 0.488 8 P HA 0.336 nan 4.420 nan 0.000 0.274 8 P C 0.737 178.078 177.300 0.068 0.000 1.256 8 P CA -0.742 62.395 63.100 0.061 0.000 0.795 8 P CB 1.000 32.727 31.700 0.044 0.000 1.038 9 L N -0.267 120.992 121.223 0.060 0.000 2.141 9 L HA -0.048 4.287 4.340 -0.007 0.000 0.209 9 L C 1.312 178.216 176.870 0.057 0.000 1.094 9 L CA 1.452 56.327 54.840 0.058 0.000 0.763 9 L CB -0.646 41.445 42.059 0.053 0.000 0.908 9 L HN 0.484 nan 8.230 nan 0.000 0.437 10 S N -0.786 114.948 115.700 0.056 0.000 2.549 10 S HA 0.636 5.102 4.470 -0.007 0.000 0.280 10 S C -0.983 173.651 174.600 0.056 0.000 1.109 10 S CA -0.755 57.482 58.200 0.061 0.000 0.905 10 S CB 2.585 65.823 63.200 0.062 0.000 1.081 10 S HN -0.022 nan 8.310 nan 0.000 0.477 11 L N 2.231 123.491 121.223 0.061 0.000 2.490 11 L HA 0.561 4.897 4.340 -0.007 0.000 0.256 11 L C -3.003 173.900 176.870 0.055 0.000 1.089 11 L CA -1.862 53.004 54.840 0.044 0.000 0.916 11 L CB 1.237 43.308 42.059 0.020 0.000 1.188 11 L HN 0.449 nan 8.230 nan 0.000 0.476 12 P HA 0.252 nan 4.420 nan 0.000 0.276 12 P C -1.078 176.251 177.300 0.049 0.000 1.243 12 P CA 0.043 63.190 63.100 0.077 0.000 0.768 12 P CB 1.482 33.236 31.700 0.091 0.000 0.856 13 V N 3.333 123.271 119.914 0.039 0.000 2.686 13 V HA 0.347 4.462 4.120 -0.007 0.000 0.306 13 V C -0.313 175.780 176.094 -0.002 0.000 1.065 13 V CA -0.525 61.779 62.300 0.007 0.000 0.894 13 V CB 2.186 33.997 31.823 -0.020 0.000 1.004 13 V HN 0.440 nan 8.190 nan 0.000 0.424 14 S N 6.337 122.031 115.700 -0.011 0.000 2.560 14 S HA 0.394 4.860 4.470 -0.007 0.000 0.284 14 S C 0.073 174.646 174.600 -0.044 0.000 1.327 14 S CA -0.278 57.905 58.200 -0.028 0.000 1.055 14 S CB 0.473 63.660 63.200 -0.022 0.000 0.868 14 S HN 0.698 nan 8.310 nan 0.000 0.506 15 L N 2.445 123.633 121.223 -0.058 0.000 2.578 15 L HA 0.149 4.485 4.340 -0.007 0.000 0.279 15 L C 1.602 178.441 176.870 -0.052 0.000 1.227 15 L CA 0.848 55.653 54.840 -0.059 0.000 0.900 15 L CB -0.334 41.685 42.059 -0.067 0.000 1.144 15 L HN 1.082 nan 8.230 nan 0.000 0.496 16 G N 1.913 110.679 108.800 -0.056 0.000 2.225 16 G HA2 -0.254 3.702 3.960 -0.007 0.000 0.254 16 G HA3 -0.254 3.702 3.960 -0.007 0.000 0.254 16 G C 0.136 175.001 174.900 -0.058 0.000 0.988 16 G CA 0.087 45.154 45.100 -0.054 0.000 0.625 16 G HN 0.625 nan 8.290 nan 0.000 0.527 17 D N 0.948 121.313 120.400 -0.058 0.000 2.377 17 D HA 0.505 5.140 4.640 -0.007 0.000 0.245 17 D C 0.875 177.126 176.300 -0.082 0.000 1.196 17 D CA -0.038 53.926 54.000 -0.060 0.000 0.962 17 D CB 0.376 41.147 40.800 -0.048 0.000 1.127 17 D HN 0.193 nan 8.370 nan 0.000 0.471 18 Q N -0.127 119.625 119.800 -0.081 0.000 2.299 18 Q HA 0.601 4.937 4.340 -0.007 0.000 0.246 18 Q C -0.744 175.191 176.000 -0.109 0.000 0.935 18 Q CA -0.393 55.349 55.803 -0.103 0.000 0.887 18 Q CB 1.532 30.219 28.738 -0.086 0.000 1.223 18 Q HN 0.421 nan 8.270 nan 0.000 0.439 19 A N 1.025 123.756 122.820 -0.147 0.000 2.435 19 A HA 0.682 4.997 4.320 -0.007 0.000 0.304 19 A C -0.858 176.621 177.584 -0.175 0.000 1.064 19 A CA -0.548 51.395 52.037 -0.155 0.000 0.727 19 A CB 1.986 20.870 19.000 -0.193 0.000 1.284 19 A HN 0.522 nan 8.150 nan 0.000 0.415 20 S N 1.294 116.906 115.700 -0.146 0.000 2.677 20 S HA 0.656 5.121 4.470 -0.007 0.000 0.283 20 S C -1.203 173.327 174.600 -0.115 0.000 1.159 20 S CA -0.425 57.690 58.200 -0.141 0.000 1.001 20 S CB 0.271 63.418 63.200 -0.089 0.000 1.032 20 S HN 0.550 nan 8.310 nan 0.000 0.487 21 I N 3.383 123.860 120.570 -0.155 0.000 2.433 21 I HA 0.468 4.634 4.170 -0.007 0.000 0.292 21 I C 0.084 176.246 176.117 0.074 0.000 1.001 21 I CA -0.657 60.605 61.300 -0.062 0.000 1.119 21 I CB 2.143 40.058 38.000 -0.140 0.000 1.289 21 I HN 0.583 nan 8.210 nan 0.000 0.438 22 S N 5.409 121.224 115.700 0.193 0.000 2.509 22 S HA 0.571 5.037 4.470 -0.007 0.000 0.297 22 S C -0.981 173.850 174.600 0.385 0.000 1.118 22 S CA -0.456 57.905 58.200 0.269 0.000 1.074 22 S CB 1.598 64.890 63.200 0.153 0.000 1.038 22 S HN 0.783 nan 8.310 nan 0.000 0.498 23 c N 5.567 124.430 118.600 0.438 0.000 2.431 23 c HA 0.717 5.283 4.570 -0.007 0.000 0.321 23 c C -0.745 173.531 174.090 0.310 0.000 1.202 23 c CA -0.531 55.983 56.329 0.308 0.000 1.398 23 c CB 0.237 42.829 42.510 0.136 0.000 2.047 23 c HN 1.058 nan 8.230 nan 0.000 0.465 24 R N 3.742 124.362 120.500 0.199 0.000 2.599 24 R HA 0.608 4.944 4.340 -0.007 0.000 0.295 24 R C -0.337 176.040 176.300 0.129 0.000 0.963 24 R CA -0.197 56.002 56.100 0.166 0.000 0.883 24 R CB 2.260 32.616 30.300 0.092 0.000 1.171 24 R HN 0.868 nan 8.270 nan 0.000 0.450 25 S N 0.025 115.813 115.700 0.147 0.000 2.578 25 S HA 0.097 4.562 4.470 -0.007 0.000 0.283 25 S C 1.134 175.749 174.600 0.024 0.000 1.195 25 S CA -0.706 57.537 58.200 0.070 0.000 1.050 25 S CB 1.807 65.063 63.200 0.093 0.000 1.012 25 S HN 0.692 nan 8.310 nan 0.000 0.511 26 S N 1.318 117.010 115.700 -0.014 0.000 2.481 26 S HA 0.040 4.506 4.470 -0.007 0.000 0.231 26 S C 0.383 174.962 174.600 -0.035 0.000 0.996 26 S CA 0.145 58.332 58.200 -0.020 0.000 0.942 26 S CB -0.556 62.628 63.200 -0.026 0.000 0.768 26 S HN 0.829 nan 8.310 nan 0.000 0.520 27 Q N 0.000 119.764 119.800 -0.061 0.000 2.590 27 Q HA 0.504 4.840 4.340 -0.007 0.000 0.295 27 Q C -1.105 174.859 176.000 -0.059 0.000 0.973 27 Q CA -0.709 55.055 55.803 -0.066 0.000 0.768 27 Q CB 1.491 30.162 28.738 -0.111 0.000 1.479 27 Q HN 0.126 nan 8.270 nan 0.000 0.419 28 S N 0.632 116.320 115.700 -0.019 0.000 2.552 28 S HA 0.088 4.554 4.470 -0.007 0.000 0.289 28 S C 0.558 175.180 174.600 0.036 0.000 1.304 28 S CA -0.096 58.129 58.200 0.041 0.000 1.063 28 S CB -0.013 63.226 63.200 0.066 0.000 0.848 28 S HN 0.525 nan 8.310 nan 0.000 0.499 29 I N 3.043 123.695 120.570 0.137 0.000 3.889 29 I HA 0.393 4.559 4.170 -0.007 0.000 0.332 29 I C -0.435 175.844 176.117 0.270 0.000 1.493 29 I CA -0.634 60.769 61.300 0.171 0.000 1.158 29 I CB 0.357 38.405 38.000 0.079 0.000 1.117 29 I HN 0.191 nan 8.210 nan 0.000 0.411 30 V N 3.133 123.191 119.914 0.239 0.000 2.439 30 V HA 0.064 4.179 4.120 -0.007 0.000 0.271 30 V C 0.779 177.010 176.094 0.228 0.000 1.040 30 V CA -0.153 62.270 62.300 0.205 0.000 1.002 30 V CB -0.304 31.602 31.823 0.139 0.000 1.000 30 V HN 0.411 nan 8.190 nan 0.000 0.477 31 H N 4.040 123.217 119.070 0.178 0.000 2.771 31 H HA 0.025 4.577 4.556 -0.008 0.000 0.364 31 H C 1.509 176.893 175.328 0.093 0.000 1.133 31 H CA 0.673 56.815 56.048 0.157 0.000 1.423 31 H CB 1.402 31.348 29.762 0.307 0.000 1.425 31 H HN 0.789 nan 8.280 nan 0.000 0.606 32 S N 2.441 117.948 115.700 -0.322 0.000 2.469 32 S HA -0.228 4.237 4.470 -0.007 0.000 0.238 32 S C 1.288 175.970 174.600 0.136 0.000 0.998 32 S CA 1.110 59.256 58.200 -0.090 0.000 0.957 32 S CB -0.242 62.838 63.200 -0.200 0.000 0.764 32 S HN 0.791 nan 8.310 nan 0.000 0.514 33 N N 1.235 120.200 118.700 0.442 0.000 2.398 33 N HA 0.241 4.976 4.740 -0.007 0.000 0.188 33 N C 1.236 176.858 175.510 0.187 0.000 1.122 33 N CA 0.747 53.974 53.050 0.295 0.000 0.866 33 N CB -0.383 38.271 38.487 0.278 0.000 0.970 33 N HN 0.543 nan 8.380 nan 0.000 0.462 34 G N -0.694 108.213 108.800 0.178 0.000 2.268 34 G HA2 -0.292 3.664 3.960 -0.007 0.000 0.240 34 G HA3 -0.292 3.664 3.960 -0.007 0.000 0.240 34 G C -0.083 174.851 174.900 0.057 0.000 1.010 34 G CA -0.007 45.152 45.100 0.098 0.000 0.618 34 G HN 0.491 nan 8.290 nan 0.000 0.516 35 N N 0.943 119.656 118.700 0.021 0.000 2.503 35 N HA 0.535 5.270 4.740 -0.007 0.000 0.267 35 N C -0.339 175.056 175.510 -0.193 0.000 1.214 35 N CA 0.631 53.555 53.050 -0.210 0.000 0.959 35 N CB 0.993 39.121 38.487 -0.599 0.000 1.142 35 N HN 0.159 nan 8.380 nan 0.000 0.455 36 T N 2.244 116.643 114.554 -0.258 0.000 2.912 36 T HA 0.246 4.592 4.350 -0.007 0.000 0.326 36 T C -0.506 174.075 174.700 -0.197 0.000 1.080 36 T CA -0.313 61.739 62.100 -0.080 0.000 1.000 36 T CB -0.243 68.672 68.868 0.079 0.000 1.008 36 T HN 0.240 nan 8.240 nan 0.000 0.473 37 Y N 3.369 123.692 120.300 0.037 0.000 2.667 37 Y HA 0.440 4.986 4.550 -0.007 0.000 0.340 37 Y C 0.107 175.968 175.900 -0.065 0.000 1.303 37 Y CA -0.864 57.247 58.100 0.017 0.000 1.769 37 Y CB -0.105 38.373 38.460 0.030 0.000 1.804 37 Y HN 0.441 nan 8.280 nan 0.000 0.451 38 L N 2.510 123.695 121.223 -0.063 0.000 2.313 38 L HA 0.517 4.853 4.340 -0.007 0.000 0.283 38 L C -0.892 175.910 176.870 -0.114 0.000 1.013 38 L CA -0.371 54.321 54.840 -0.247 0.000 0.816 38 L CB 1.375 43.033 42.059 -0.668 0.000 1.236 38 L HN 0.390 nan 8.230 nan 0.000 0.419 39 Q N 3.152 122.889 119.800 -0.105 0.000 2.433 39 Q HA 0.553 4.889 4.340 -0.007 0.000 0.279 39 Q C -1.885 173.970 176.000 -0.241 0.000 1.105 39 Q CA -0.268 55.496 55.803 -0.065 0.000 0.815 39 Q CB 2.189 30.926 28.738 -0.001 0.000 1.403 39 Q HN 0.565 nan 8.270 nan 0.000 0.435 40 W N 0.799 122.033 121.300 -0.110 0.000 2.702 40 W HA 0.561 5.217 4.660 -0.008 0.000 0.331 40 W C -1.127 175.247 176.519 -0.243 0.000 1.049 40 W CA -0.326 57.023 57.345 0.008 0.000 1.230 40 W CB 1.094 30.608 29.460 0.091 0.000 1.408 40 W HN 0.511 nan 8.180 nan 0.000 0.492 41 Y N 2.560 123.106 120.300 0.409 0.000 2.524 41 Y HA 0.652 5.199 4.550 -0.006 0.000 0.344 41 Y C -0.529 175.490 175.900 0.198 0.000 1.012 41 Y CA -1.398 56.843 58.100 0.237 0.000 1.068 41 Y CB 1.754 40.333 38.460 0.197 0.000 1.249 41 Y HN 0.167 nan 8.280 nan 0.000 0.468 42 L N 2.841 124.139 121.223 0.126 0.000 2.356 42 L HA 0.492 4.828 4.340 -0.007 0.000 0.277 42 L C -0.959 175.881 176.870 -0.050 0.000 0.996 42 L CA -0.593 54.129 54.840 -0.197 0.000 0.822 42 L CB 1.791 43.589 42.059 -0.434 0.000 1.256 42 L HN 0.725 nan 8.230 nan 0.000 0.413 43 Q N 4.655 124.440 119.800 -0.025 0.000 2.394 43 Q HA 0.399 4.734 4.340 -0.007 0.000 0.259 43 Q C -1.023 174.962 176.000 -0.025 0.000 1.021 43 Q CA -0.598 55.218 55.803 0.022 0.000 0.805 43 Q CB 0.930 29.740 28.738 0.120 0.000 1.226 43 Q HN 0.650 nan 8.270 nan 0.000 0.476 44 K N 3.890 124.271 120.400 -0.032 0.000 2.126 44 K HA 0.338 4.654 4.320 -0.007 0.000 0.257 44 K C -2.390 174.209 176.600 -0.001 0.000 1.007 44 K CA -1.819 54.455 56.287 -0.022 0.000 0.928 44 K CB 0.338 32.828 32.500 -0.017 0.000 1.013 44 K HN 0.457 nan 8.250 nan 0.000 0.473 45 P HA -0.144 nan 4.420 nan 0.000 0.259 45 P C 0.526 177.829 177.300 0.005 0.000 1.163 45 P CA 1.278 64.386 63.100 0.013 0.000 0.760 45 P CB 0.194 31.902 31.700 0.012 0.000 0.762 46 G N 1.844 110.647 108.800 0.006 0.000 2.189 46 G HA2 -0.276 3.679 3.960 -0.007 0.000 0.267 46 G HA3 -0.276 3.679 3.960 -0.007 0.000 0.267 46 G C 0.072 174.968 174.900 -0.007 0.000 0.975 46 G CA 0.051 45.151 45.100 -0.001 0.000 0.644 46 G HN 0.595 nan 8.290 nan 0.000 0.537 47 Q N -0.402 119.394 119.800 -0.008 0.000 2.445 47 Q HA 0.659 4.995 4.340 -0.007 0.000 0.281 47 Q C -0.319 175.668 176.000 -0.022 0.000 1.101 47 Q CA -0.631 55.164 55.803 -0.013 0.000 0.833 47 Q CB 1.783 30.516 28.738 -0.009 0.000 1.416 47 Q HN 0.206 nan 8.270 nan 0.000 0.451 48 S N 1.685 117.368 115.700 -0.029 0.000 2.601 48 S HA 0.367 4.832 4.470 -0.007 0.000 0.271 48 S C -2.284 172.294 174.600 -0.036 0.000 1.305 48 S CA -0.985 57.187 58.200 -0.048 0.000 1.022 48 S CB 0.375 63.544 63.200 -0.053 0.000 0.940 48 S HN 0.340 nan 8.310 nan 0.000 0.525 49 P HA 0.167 nan 4.420 nan 0.000 0.268 49 P C -0.803 176.522 177.300 0.042 0.000 1.208 49 P CA -0.226 62.870 63.100 -0.008 0.000 0.777 49 P CB 0.237 31.874 31.700 -0.104 0.000 0.875 50 K N 1.813 122.281 120.400 0.114 0.000 2.427 50 K HA 0.501 4.817 4.320 -0.007 0.000 0.252 50 K C -1.040 175.639 176.600 0.131 0.000 0.931 50 K CA -1.204 55.143 56.287 0.101 0.000 0.793 50 K CB 1.171 33.691 32.500 0.034 0.000 1.211 50 K HN 0.111 nan 8.250 nan 0.000 0.426 51 L N 4.446 125.670 121.223 0.002 0.000 2.513 51 L HA 0.048 4.384 4.340 -0.007 0.000 0.272 51 L C 0.113 176.865 176.870 -0.197 0.000 1.187 51 L CA 0.367 54.987 54.840 -0.367 0.000 0.895 51 L CB 0.026 41.682 42.059 -0.672 0.000 1.147 51 L HN 0.938 nan 8.230 nan 0.000 0.483 52 L N 5.155 126.274 121.223 -0.173 0.000 2.433 52 L HA 0.287 4.622 4.340 -0.007 0.000 0.200 52 L C 0.049 176.954 176.870 0.059 0.000 1.059 52 L CA 0.089 54.890 54.840 -0.064 0.000 0.835 52 L CB 0.182 42.172 42.059 -0.114 0.000 1.076 52 L HN 0.439 nan 8.230 nan 0.000 0.481 53 I N -0.374 120.239 120.570 0.073 0.000 2.619 53 I HA 0.289 4.454 4.170 -0.007 0.000 0.292 53 I C -1.144 175.056 176.117 0.139 0.000 1.100 53 I CA -0.602 60.770 61.300 0.120 0.000 1.043 53 I CB 1.900 40.024 38.000 0.206 0.000 1.239 53 I HN 0.023 nan 8.210 nan 0.000 0.420 54 Y N 2.002 122.348 120.300 0.077 0.000 2.576 54 Y HA 0.583 5.128 4.550 -0.007 0.000 0.346 54 Y C 0.205 176.142 175.900 0.062 0.000 1.018 54 Y CA -1.613 56.517 58.100 0.049 0.000 1.050 54 Y CB 1.217 39.711 38.460 0.056 0.000 1.280 54 Y HN 0.573 nan 8.280 nan 0.000 0.474 55 K N 2.338 122.826 120.400 0.146 0.000 3.257 55 K HA -0.232 4.083 4.320 -0.007 0.000 0.270 55 K C 0.170 176.749 176.600 -0.034 0.000 0.984 55 K CA 0.941 57.237 56.287 0.015 0.000 0.739 55 K CB -1.314 31.214 32.500 0.046 0.000 1.351 55 K HN 0.886 nan 8.250 nan 0.000 0.463 56 V N -3.665 116.256 119.914 0.011 0.000 0.508 56 V HA -0.462 3.654 4.120 -0.007 0.000 0.092 56 V C 1.125 177.293 176.094 0.123 0.000 2.282 56 V CA 2.531 64.894 62.300 0.106 0.000 3.591 56 V CB -1.423 30.502 31.823 0.169 0.000 0.878 56 V HN 0.815 nan 8.190 nan 0.000 0.919 57 S N -1.221 114.483 115.700 0.006 0.000 2.787 57 S HA 0.281 4.746 4.470 -0.007 0.000 0.255 57 S C 0.119 174.645 174.600 -0.124 0.000 1.051 57 S CA 0.003 58.193 58.200 -0.018 0.000 1.124 57 S CB 0.140 63.341 63.200 0.003 0.000 1.104 57 S HN 0.702 nan 8.310 nan 0.000 0.623 58 N N 2.594 121.103 118.700 -0.318 0.000 2.419 58 N HA 0.271 5.007 4.740 -0.007 0.000 0.264 58 N C -0.711 174.533 175.510 -0.444 0.000 1.031 58 N CA -0.256 52.482 53.050 -0.520 0.000 0.951 58 N CB 1.076 38.932 38.487 -1.051 0.000 1.101 58 N HN 0.286 nan 8.380 nan 0.000 0.488 59 R N 1.472 121.886 120.500 -0.144 0.000 2.347 59 R HA 0.135 4.471 4.340 -0.007 0.000 0.304 59 R C 0.064 176.485 176.300 0.202 0.000 1.072 59 R CA -0.328 55.791 56.100 0.032 0.000 0.980 59 R CB 0.432 30.762 30.300 0.050 0.000 0.986 59 R HN 0.415 nan 8.270 nan 0.000 0.448 60 F N 1.773 121.821 119.950 0.162 0.000 2.496 60 F HA -0.012 4.511 4.527 -0.007 0.000 0.344 60 F C 0.562 176.423 175.800 0.102 0.000 1.155 60 F CA -0.100 58.028 58.000 0.213 0.000 1.302 60 F CB 0.729 39.810 39.000 0.135 0.000 1.159 60 F HN 0.505 nan 8.300 nan 0.000 0.595 61 S N 2.412 117.704 115.700 -0.680 0.000 2.549 61 S HA 0.431 4.896 4.470 -0.007 0.000 0.286 61 S C 0.947 175.444 174.600 -0.172 0.000 1.314 61 S CA -0.132 57.840 58.200 -0.379 0.000 1.062 61 S CB 0.709 63.630 63.200 -0.465 0.000 0.865 61 S HN 1.675 nan 8.310 nan 0.000 0.498 62 G N 0.938 109.699 108.800 -0.064 0.000 2.241 62 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.244 62 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.244 62 G C 0.058 174.979 174.900 0.035 0.000 0.998 62 G CA -0.123 44.976 45.100 -0.001 0.000 0.621 62 G HN 1.129 nan 8.290 nan 0.000 0.519 63 V N 3.679 123.619 119.914 0.043 0.000 2.470 63 V HA 0.380 4.495 4.120 -0.007 0.000 0.276 63 V C -1.186 174.975 176.094 0.112 0.000 1.040 63 V CA -0.955 61.370 62.300 0.042 0.000 1.008 63 V CB 0.925 32.759 31.823 0.018 0.000 0.990 63 V HN 0.230 nan 8.190 nan 0.000 0.477 64 P HA 0.104 nan 4.420 nan 0.000 0.269 64 P C 0.532 177.969 177.300 0.228 0.000 1.209 64 P CA -0.188 63.038 63.100 0.211 0.000 0.776 64 P CB 0.600 32.452 31.700 0.253 0.000 0.876 65 D N 1.525 121.995 120.400 0.117 0.000 2.239 65 D HA -0.184 4.451 4.640 -0.007 0.000 0.202 65 D C 1.765 178.092 176.300 0.047 0.000 0.993 65 D CA 1.211 55.254 54.000 0.072 0.000 0.874 65 D CB -0.100 40.718 40.800 0.031 0.000 0.922 65 D HN 0.391 nan 8.370 nan 0.000 0.464 66 R N -0.702 119.806 120.500 0.013 0.000 2.139 66 R HA -0.119 4.217 4.340 -0.007 0.000 0.243 66 R C 0.488 176.643 176.300 -0.241 0.000 1.145 66 R CA 0.479 56.492 56.100 -0.144 0.000 0.976 66 R CB -0.310 29.845 30.300 -0.241 0.000 0.866 66 R HN 0.184 nan 8.270 nan 0.000 0.449 67 F N 0.712 120.643 119.950 -0.032 0.000 2.396 67 F HA 0.174 4.696 4.527 -0.007 0.000 0.343 67 F C 0.573 176.331 175.800 -0.069 0.000 1.104 67 F CA -0.332 57.634 58.000 -0.057 0.000 1.161 67 F CB 1.458 40.448 39.000 -0.016 0.000 1.146 67 F HN -0.095 nan 8.300 nan 0.000 0.522 68 S N 1.220 116.952 115.700 0.053 0.000 2.537 68 S HA 0.852 5.317 4.470 -0.007 0.000 0.270 68 S C -0.767 173.795 174.600 -0.062 0.000 1.142 68 S CA -0.894 57.306 58.200 0.000 0.000 0.870 68 S CB 1.550 64.738 63.200 -0.021 0.000 1.112 68 S HN 0.937 nan 8.310 nan 0.000 0.466 69 G N 0.707 109.490 108.800 -0.029 0.000 2.448 69 G HA2 0.755 4.710 3.960 -0.007 0.000 0.324 69 G HA3 0.755 4.710 3.960 -0.007 0.000 0.324 69 G C -0.606 174.336 174.900 0.069 0.000 1.203 69 G CA -0.559 44.539 45.100 -0.003 0.000 0.954 69 G HN 1.513 nan 8.290 nan 0.000 0.480 70 S N -0.581 115.198 115.700 0.131 0.000 2.671 70 S HA 0.973 5.439 4.470 -0.007 0.000 0.277 70 S C 0.043 174.781 174.600 0.230 0.000 1.165 70 S CA -0.111 58.171 58.200 0.136 0.000 0.822 70 S CB 1.680 64.914 63.200 0.057 0.000 1.150 70 S HN 2.535 nan 8.310 nan 0.000 0.479 71 G N -0.053 108.829 108.800 0.137 0.000 2.343 71 G HA2 0.459 4.415 3.960 -0.007 0.000 0.562 71 G HA3 0.459 4.415 3.960 -0.007 0.000 0.562 71 G C -0.632 174.240 174.900 -0.047 0.000 1.269 71 G CA 0.172 45.271 45.100 -0.002 0.000 1.011 71 G HN 2.392 nan 8.290 nan 0.000 0.498 72 S N -1.809 113.654 115.700 -0.395 0.000 2.578 72 S HA 0.849 5.314 4.470 -0.007 0.000 0.272 72 S C 1.106 175.461 174.600 -0.408 0.000 1.145 72 S CA 0.758 58.824 58.200 -0.223 0.000 0.835 72 S CB 1.225 64.387 63.200 -0.064 0.000 1.104 72 S HN 3.099 nan 8.310 nan 0.000 0.458 73 G N 1.872 110.621 108.800 -0.085 0.000 3.879 73 G HA2 -0.368 3.588 3.960 -0.007 0.000 0.318 73 G HA3 -0.368 3.588 3.960 -0.007 0.000 0.318 73 G C 0.922 175.815 174.900 -0.012 0.000 1.344 73 G CA 1.607 46.691 45.100 -0.027 0.000 1.024 73 G HN 2.336 nan 8.290 nan 0.000 0.681 74 T N -2.512 111.925 114.554 -0.195 0.000 3.043 74 T HA 0.490 4.836 4.350 -0.007 0.000 0.272 74 T C -0.040 174.501 174.700 -0.264 0.000 0.990 74 T CA 1.138 63.187 62.100 -0.085 0.000 0.897 74 T CB 0.916 69.766 68.868 -0.029 0.000 1.111 74 T HN 0.547 nan 8.240 nan 0.000 0.529 75 D N 0.455 120.417 120.400 -0.729 0.000 2.549 75 D HA 0.597 5.233 4.640 -0.007 0.000 0.251 75 D C -1.451 174.427 176.300 -0.703 0.000 1.153 75 D CA -0.560 53.159 54.000 -0.469 0.000 0.861 75 D CB 0.866 41.517 40.800 -0.248 0.000 1.207 75 D HN 0.200 nan 8.370 nan 0.000 0.543 76 F N 0.805 120.834 119.950 0.133 0.000 2.588 76 F HA 0.630 5.153 4.527 -0.007 0.000 0.314 76 F C 0.229 176.201 175.800 0.286 0.000 1.069 76 F CA -0.742 57.386 58.000 0.214 0.000 0.931 76 F CB 2.588 41.747 39.000 0.265 0.000 1.260 76 F HN -0.044 nan 8.300 nan 0.000 0.465 77 T N 2.619 117.433 114.554 0.433 0.000 2.921 77 T HA 0.498 4.843 4.350 -0.007 0.000 0.297 77 T C -1.613 173.042 174.700 -0.075 0.000 1.013 77 T CA -0.466 61.742 62.100 0.179 0.000 0.990 77 T CB 1.848 70.751 68.868 0.058 0.000 1.023 77 T HN 0.464 nan 8.240 nan 0.000 0.447 78 L N 3.381 124.274 121.223 -0.550 0.000 2.282 78 L HA 0.634 4.969 4.340 -0.007 0.000 0.288 78 L C -0.592 176.010 176.870 -0.446 0.000 1.033 78 L CA -0.051 54.297 54.840 -0.820 0.000 0.807 78 L CB 0.562 41.660 42.059 -1.601 0.000 1.209 78 L HN 0.501 nan 8.230 nan 0.000 0.423 79 K N 5.972 126.191 120.400 -0.302 0.000 2.316 79 K HA 0.626 4.942 4.320 -0.007 0.000 0.251 79 K C -1.328 175.109 176.600 -0.272 0.000 0.934 79 K CA -0.610 55.533 56.287 -0.240 0.000 0.802 79 K CB 2.332 34.736 32.500 -0.161 0.000 1.171 79 K HN 0.513 nan 8.250 nan 0.000 0.426 80 I N 2.223 122.604 120.570 -0.316 0.000 2.439 80 I HA 0.130 4.295 4.170 -0.007 0.000 0.283 80 I C -0.565 175.372 176.117 -0.301 0.000 1.023 80 I CA -0.852 60.185 61.300 -0.438 0.000 1.100 80 I CB 1.494 39.158 38.000 -0.559 0.000 1.238 80 I HN 0.469 nan 8.210 nan 0.000 0.445 81 N N 7.682 126.224 118.700 -0.263 0.000 2.448 81 N HA 0.260 4.996 4.740 -0.007 0.000 0.250 81 N C -0.656 174.752 175.510 -0.170 0.000 1.136 81 N CA -0.044 52.901 53.050 -0.175 0.000 0.953 81 N CB 0.014 38.423 38.487 -0.130 0.000 1.251 81 N HN 0.508 nan 8.380 nan 0.000 0.502 82 R N 0.965 121.376 120.500 -0.149 0.000 2.462 82 R HA -0.089 4.247 4.340 -0.007 0.000 0.337 82 R C -0.999 175.216 176.300 -0.141 0.000 1.006 82 R CA -0.104 55.924 56.100 -0.120 0.000 0.677 82 R CB -1.961 28.283 30.300 -0.093 0.000 2.024 82 R HN 0.193 nan 8.270 nan 0.000 0.458 83 V N 2.883 122.718 119.914 -0.131 0.000 2.655 83 V HA 0.028 4.143 4.120 -0.007 0.000 0.300 83 V C 1.065 177.116 176.094 -0.071 0.000 1.044 83 V CA 0.653 62.883 62.300 -0.118 0.000 1.095 83 V CB 1.015 32.782 31.823 -0.093 0.000 0.952 83 V HN 0.406 nan 8.190 nan 0.000 0.485 84 E N 2.765 122.939 120.200 -0.045 0.000 2.281 84 E HA 0.578 4.923 4.350 -0.007 0.000 0.262 84 E C 0.921 177.524 176.600 0.004 0.000 0.933 84 E CA -0.362 56.027 56.400 -0.018 0.000 0.809 84 E CB 1.821 31.520 29.700 -0.003 0.000 1.242 84 E HN 0.582 nan 8.360 nan 0.000 0.418 85 A N 1.591 124.406 122.820 -0.008 0.000 1.892 85 A HA -0.286 4.029 4.320 -0.007 0.000 0.218 85 A C 1.882 179.477 177.584 0.018 0.000 1.188 85 A CA 2.347 54.377 52.037 -0.013 0.000 0.631 85 A CB -0.864 18.116 19.000 -0.032 0.000 0.822 85 A HN 0.790 nan 8.150 nan 0.000 0.447 86 E N -0.582 119.641 120.200 0.038 0.000 2.409 86 E HA -0.154 4.192 4.350 -0.007 0.000 0.198 86 E C 0.320 176.987 176.600 0.112 0.000 1.024 86 E CA 1.040 57.476 56.400 0.060 0.000 0.861 86 E CB -0.271 29.467 29.700 0.064 0.000 0.788 86 E HN 0.498 nan 8.360 nan 0.000 0.521 87 D N 0.856 121.349 120.400 0.155 0.000 2.355 87 D HA 0.006 4.641 4.640 -0.007 0.000 0.218 87 D C 0.514 176.976 176.300 0.270 0.000 1.004 87 D CA -0.000 54.171 54.000 0.286 0.000 0.880 87 D CB -0.109 40.860 40.800 0.282 0.000 0.911 87 D HN 0.192 nan 8.370 nan 0.000 0.528 88 L N 0.955 122.267 121.223 0.149 0.000 2.615 88 L HA 0.281 4.617 4.340 -0.007 0.000 0.284 88 L C 0.701 177.618 176.870 0.078 0.000 1.237 88 L CA 1.023 55.931 54.840 0.115 0.000 0.905 88 L CB -0.222 41.865 42.059 0.046 0.000 1.149 88 L HN 0.201 nan 8.230 nan 0.000 0.499 89 G N 3.203 112.054 108.800 0.085 0.000 2.351 89 G HA2 0.325 4.280 3.960 -0.007 0.000 0.279 89 G HA3 0.325 4.280 3.960 -0.007 0.000 0.279 89 G C -1.802 173.099 174.900 0.002 0.000 1.297 89 G CA -0.345 44.748 45.100 -0.011 0.000 0.886 89 G HN 0.588 nan 8.290 nan 0.000 0.493 90 V N 0.962 120.830 119.914 -0.077 0.000 2.370 90 V HA 0.533 4.649 4.120 -0.007 0.000 0.283 90 V C -0.925 175.031 176.094 -0.230 0.000 1.023 90 V CA -0.633 61.596 62.300 -0.118 0.000 0.857 90 V CB 0.760 32.487 31.823 -0.161 0.000 0.985 90 V HN 0.541 nan 8.190 nan 0.000 0.443 91 Y N 4.214 124.471 120.300 -0.071 0.000 2.308 91 Y HA 0.589 5.135 4.550 -0.006 0.000 0.329 91 Y C -0.348 175.562 175.900 0.016 0.000 1.111 91 Y CA -0.250 57.924 58.100 0.124 0.000 1.179 91 Y CB 1.087 39.684 38.460 0.229 0.000 1.201 91 Y HN 0.531 nan 8.280 nan 0.000 0.483 92 Y N 1.581 122.186 120.300 0.508 0.000 2.406 92 Y HA 0.461 5.007 4.550 -0.007 0.000 0.340 92 Y C -0.019 176.094 175.900 0.354 0.000 0.975 92 Y CA -1.477 56.870 58.100 0.412 0.000 1.056 92 Y CB 1.299 39.986 38.460 0.378 0.000 1.210 92 Y HN 0.778 nan 8.280 nan 0.000 0.448 93 c N 1.503 120.193 118.600 0.150 0.000 2.362 93 c HA 0.838 5.404 4.570 -0.007 0.000 0.363 93 c C -0.657 173.450 174.090 0.028 0.000 1.220 93 c CA -1.059 55.013 56.329 -0.427 0.000 2.379 93 c CB 0.474 42.304 42.510 -1.133 0.000 2.351 93 c HN 0.805 nan 8.230 nan 0.000 0.582 94 F N 1.661 121.434 119.950 -0.295 0.000 2.596 94 F HA 0.477 4.999 4.527 -0.007 0.000 0.311 94 F C -0.844 174.780 175.800 -0.293 0.000 1.116 94 F CA -0.244 57.568 58.000 -0.314 0.000 0.957 94 F CB 1.534 40.353 39.000 -0.301 0.000 1.250 94 F HN 0.837 nan 8.300 nan 0.000 0.444 95 Q N 4.033 123.288 119.800 -0.908 0.000 2.331 95 Q HA 0.514 4.849 4.340 -0.007 0.000 0.267 95 Q C -0.693 174.863 176.000 -0.740 0.000 1.006 95 Q CA -0.344 55.103 55.803 -0.593 0.000 0.818 95 Q CB 1.744 30.229 28.738 -0.422 0.000 1.276 95 Q HN 0.985 nan 8.270 nan 0.000 0.450 96 G N 2.195 110.830 108.800 -0.275 0.000 3.596 96 G HA2 0.072 4.027 3.960 -0.007 0.000 0.274 96 G HA3 0.072 4.027 3.960 -0.007 0.000 0.274 96 G C 0.662 175.523 174.900 -0.064 0.000 1.007 96 G CA 0.067 45.073 45.100 -0.157 0.000 0.825 96 G HN 0.607 nan 8.290 nan 0.000 0.508 97 S N 0.285 116.059 115.700 0.123 0.000 2.402 97 S HA 0.029 4.495 4.470 -0.007 0.000 0.229 97 S C 0.437 175.168 174.600 0.219 0.000 1.021 97 S CA 0.685 59.079 58.200 0.324 0.000 0.974 97 S CB -0.049 63.452 63.200 0.502 0.000 0.800 97 S HN 0.536 nan 8.310 nan 0.000 0.484 98 H N -0.746 118.316 119.070 -0.015 0.000 2.600 98 H HA 0.476 5.028 4.556 -0.008 0.000 0.357 98 H C -0.626 174.660 175.328 -0.070 0.000 1.106 98 H CA -0.668 55.360 56.048 -0.034 0.000 1.193 98 H CB 0.809 30.546 29.762 -0.042 0.000 1.594 98 H HN 0.045 nan 8.280 nan 0.000 0.526 99 L N 4.944 126.187 121.223 0.033 0.000 2.331 99 L HA 0.309 4.645 4.340 -0.007 0.000 0.278 99 L C -1.693 175.185 176.870 0.012 0.000 1.106 99 L CA -1.640 53.199 54.840 -0.001 0.000 0.824 99 L CB 0.982 43.031 42.059 -0.015 0.000 1.142 99 L HN 0.545 nan 8.230 nan 0.000 0.443 100 P HA 0.306 nan 4.420 nan 0.000 0.277 100 P C -2.707 174.544 177.300 -0.082 0.000 1.240 100 P CA -1.412 61.670 63.100 -0.030 0.000 0.798 100 P CB 0.319 32.009 31.700 -0.018 0.000 0.979 101 P HA 0.151 nan 4.420 nan 0.000 0.274 101 P C -0.628 176.449 177.300 -0.372 0.000 1.237 101 P CA 0.150 63.046 63.100 -0.340 0.000 0.793 101 P CB 0.610 32.112 31.700 -0.330 0.000 0.977 102 T N -1.845 112.320 114.554 -0.647 0.000 2.956 102 T HA 0.594 4.940 4.350 -0.007 0.000 0.312 102 T C -0.661 173.755 174.700 -0.474 0.000 1.151 102 T CA -0.580 61.306 62.100 -0.357 0.000 1.024 102 T CB 0.474 69.235 68.868 -0.179 0.000 1.140 102 T HN 0.072 nan 8.240 nan 0.000 0.473 103 F N 1.118 121.052 119.950 -0.026 0.000 2.377 103 F HA 0.652 5.175 4.527 -0.007 0.000 0.328 103 F C 1.526 177.365 175.800 0.066 0.000 1.094 103 F CA -0.032 58.026 58.000 0.096 0.000 1.093 103 F CB 1.081 40.148 39.000 0.112 0.000 1.214 103 F HN 1.012 nan 8.300 nan 0.000 0.518 104 G N 0.404 109.385 108.800 0.301 0.000 2.684 104 G HA2 0.340 4.295 3.960 -0.007 0.000 0.255 104 G HA3 0.340 4.295 3.960 -0.007 0.000 0.255 104 G C 1.013 176.117 174.900 0.339 0.000 1.219 104 G CA -0.238 45.002 45.100 0.233 0.000 0.901 104 G HN 0.923 nan 8.290 nan 0.000 0.548 105 G N -1.478 107.464 108.800 0.236 0.000 2.650 105 G HA2 0.473 4.429 3.960 -0.007 0.000 0.214 105 G HA3 0.473 4.429 3.960 -0.007 0.000 0.214 105 G C 0.955 175.983 174.900 0.213 0.000 1.136 105 G CA 0.943 46.176 45.100 0.222 0.000 0.789 105 G HN 1.984 nan 8.290 nan 0.000 0.536 106 G N -1.749 107.116 108.800 0.108 0.000 2.788 106 G HA2 0.152 4.108 3.960 -0.007 0.000 0.686 106 G HA3 0.152 4.108 3.960 -0.007 0.000 0.686 106 G C -0.606 174.248 174.900 -0.077 0.000 1.147 106 G CA -0.378 44.542 45.100 -0.300 0.000 0.755 106 G HN 0.570 nan 8.290 nan 0.000 0.634 107 T N 2.131 116.654 114.554 -0.051 0.000 2.847 107 T HA 0.476 4.821 4.350 -0.007 0.000 0.291 107 T C 0.272 175.024 174.700 0.086 0.000 0.998 107 T CA -0.593 61.547 62.100 0.066 0.000 0.967 107 T CB 1.486 70.437 68.868 0.138 0.000 0.954 107 T HN 0.691 nan 8.240 nan 0.000 0.441 108 K N 3.853 124.294 120.400 0.068 0.000 2.316 108 K HA 0.364 4.679 4.320 -0.007 0.000 0.289 108 K C -0.488 176.191 176.600 0.132 0.000 1.070 108 K CA -0.576 55.766 56.287 0.092 0.000 0.928 108 K CB 0.349 32.893 32.500 0.073 0.000 1.039 108 K HN 0.455 nan 8.250 nan 0.000 0.480 109 L N 4.874 126.214 121.223 0.196 0.000 2.278 109 L HA 0.180 4.516 4.340 -0.007 0.000 0.287 109 L C -0.613 176.345 176.870 0.147 0.000 1.072 109 L CA 0.272 55.221 54.840 0.182 0.000 0.819 109 L CB 0.651 42.888 42.059 0.297 0.000 1.176 109 L HN 0.646 nan 8.230 nan 0.000 0.435 110 E N 5.434 125.709 120.200 0.125 0.000 2.179 110 E HA 0.378 4.724 4.350 -0.007 0.000 0.275 110 E C -0.862 175.807 176.600 0.114 0.000 0.945 110 E CA -0.890 55.594 56.400 0.141 0.000 0.792 110 E CB 2.032 31.840 29.700 0.179 0.000 1.125 110 E HN 0.400 nan 8.360 nan 0.000 0.397 111 I N 2.781 123.405 120.570 0.090 0.000 2.365 111 I HA 0.155 4.321 4.170 -0.007 0.000 0.291 111 I C 0.169 176.291 176.117 0.009 0.000 1.004 111 I CA -0.391 60.922 61.300 0.021 0.000 1.311 111 I CB 0.777 38.752 38.000 -0.042 0.000 1.401 111 I HN 0.343 nan 8.210 nan 0.000 0.491 112 K N 7.100 127.490 120.400 -0.017 0.000 2.253 112 K HA 0.423 4.738 4.320 -0.007 0.000 0.277 112 K C -0.047 176.412 176.600 -0.236 0.000 1.053 112 K CA -0.466 55.789 56.287 -0.053 0.000 0.892 112 K CB 1.263 33.799 32.500 0.060 0.000 1.102 112 K HN 0.615 nan 8.250 nan 0.000 0.469 113 R N -0.044 120.103 120.500 -0.589 0.000 3.018 113 R HA 0.458 4.794 4.340 -0.007 0.000 0.243 113 R C -0.392 175.713 176.300 -0.325 0.000 1.315 113 R CA -0.967 54.861 56.100 -0.453 0.000 1.039 113 R CB 0.230 30.221 30.300 -0.516 0.000 1.315 113 R HN 0.438 nan 8.270 nan 0.000 0.492 114 T N -1.218 113.252 114.554 -0.140 0.000 2.813 114 T HA 0.245 4.591 4.350 -0.007 0.000 0.297 114 T C 0.576 175.368 174.700 0.154 0.000 1.036 114 T CA -0.832 61.279 62.100 0.018 0.000 1.044 114 T CB 0.771 69.653 68.868 0.022 0.000 0.993 114 T HN 0.285 nan 8.240 nan 0.000 0.535 115 V N 1.439 121.483 119.914 0.217 0.000 2.585 115 V HA 0.464 4.580 4.120 -0.007 0.000 0.296 115 V C 0.671 176.914 176.094 0.249 0.000 1.035 115 V CA -0.015 62.465 62.300 0.301 0.000 1.084 115 V CB -0.009 31.942 31.823 0.215 0.000 0.953 115 V HN 1.219 nan 8.190 nan 0.000 0.483 116 A N 4.737 127.748 122.820 0.319 0.000 2.357 116 A HA 0.816 5.131 4.320 -0.007 0.000 0.295 116 A C 0.045 177.755 177.584 0.209 0.000 1.121 116 A CA -0.214 51.957 52.037 0.223 0.000 0.742 116 A CB 1.110 20.227 19.000 0.195 0.000 1.181 116 A HN 1.286 nan 8.150 nan 0.000 0.454 117 A N 4.419 127.322 122.820 0.138 0.000 2.445 117 A HA 0.640 4.956 4.320 -0.007 0.000 0.242 117 A C -2.060 175.519 177.584 -0.009 0.000 1.075 117 A CA -0.931 51.131 52.037 0.040 0.000 0.777 117 A CB -0.352 18.681 19.000 0.056 0.000 1.013 117 A HN 0.615 nan 8.150 nan 0.000 0.493 118 P HA 0.224 nan 4.420 nan 0.000 0.276 118 P C -0.617 176.661 177.300 -0.036 0.000 1.244 118 P CA -0.260 62.837 63.100 -0.005 0.000 0.801 118 P CB 0.916 32.507 31.700 -0.183 0.000 1.006 119 S N 0.234 115.936 115.700 0.005 0.000 2.525 119 S HA 0.402 4.868 4.470 -0.007 0.000 0.278 119 S C 0.069 174.510 174.600 -0.265 0.000 1.234 119 S CA -0.641 57.464 58.200 -0.159 0.000 1.058 119 S CB 0.773 63.926 63.200 -0.079 0.000 0.983 119 S HN 0.233 nan 8.310 nan 0.000 0.495 120 V N 3.708 123.327 119.914 -0.492 0.000 2.495 120 V HA 0.598 4.713 4.120 -0.007 0.000 0.298 120 V C -1.045 174.678 176.094 -0.619 0.000 1.031 120 V CA -0.594 61.488 62.300 -0.364 0.000 0.871 120 V CB 0.677 32.357 31.823 -0.238 0.000 0.988 120 V HN 0.797 nan 8.190 nan 0.000 0.432 121 F N 4.224 124.125 119.950 -0.082 0.000 2.565 121 F HA 0.686 5.209 4.527 -0.007 0.000 0.313 121 F C -0.240 175.406 175.800 -0.256 0.000 1.091 121 F CA -0.664 57.203 58.000 -0.221 0.000 0.915 121 F CB 2.028 40.839 39.000 -0.316 0.000 1.208 121 F HN 0.318 nan 8.300 nan 0.000 0.453 122 I N 2.363 122.845 120.570 -0.146 0.000 2.569 122 I HA 0.576 4.741 4.170 -0.007 0.000 0.296 122 I C -1.710 174.227 176.117 -0.299 0.000 1.028 122 I CA -0.736 60.554 61.300 -0.016 0.000 1.082 122 I CB 1.487 39.624 38.000 0.229 0.000 1.264 122 I HN 0.459 nan 8.210 nan 0.000 0.429 123 F N 7.638 127.695 119.950 0.177 0.000 2.477 123 F HA 0.526 5.050 4.527 -0.006 0.000 0.335 123 F C -2.106 173.620 175.800 -0.123 0.000 1.130 123 F CA -2.201 55.799 58.000 -0.000 0.000 0.948 123 F CB 1.120 40.124 39.000 0.008 0.000 1.154 123 F HN 0.258 nan 8.300 nan 0.000 0.439 124 P HA 0.109 nan 4.420 nan 0.000 0.271 124 P C -2.590 174.581 177.300 -0.215 0.000 1.244 124 P CA -1.196 61.584 63.100 -0.533 0.000 0.793 124 P CB -0.255 30.920 31.700 -0.875 0.000 0.984 125 P HA 0.019 nan 4.420 nan 0.000 0.268 125 P C 0.145 177.338 177.300 -0.179 0.000 1.205 125 P CA 0.205 63.137 63.100 -0.279 0.000 0.771 125 P CB 0.018 31.410 31.700 -0.512 0.000 0.858 126 S N 1.122 116.743 115.700 -0.132 0.000 2.593 126 S HA 0.083 4.548 4.470 -0.007 0.000 0.269 126 S C 0.861 175.416 174.600 -0.076 0.000 1.334 126 S CA -0.296 57.850 58.200 -0.090 0.000 1.015 126 S CB 0.440 63.591 63.200 -0.082 0.000 0.912 126 S HN 0.356 nan 8.310 nan 0.000 0.541 127 D N 1.161 121.534 120.400 -0.046 0.000 2.144 127 D HA -0.095 4.541 4.640 -0.007 0.000 0.199 127 D C 1.821 178.103 176.300 -0.029 0.000 0.984 127 D CA 1.420 55.405 54.000 -0.026 0.000 0.834 127 D CB -0.226 40.566 40.800 -0.013 0.000 0.955 127 D HN 0.786 nan 8.370 nan 0.000 0.465 128 E N 0.479 120.658 120.200 -0.036 0.000 2.085 128 E HA -0.218 4.128 4.350 -0.007 0.000 0.194 128 E C 2.083 178.658 176.600 -0.042 0.000 0.994 128 E CA 0.798 57.177 56.400 -0.035 0.000 0.801 128 E CB -0.038 29.638 29.700 -0.039 0.000 0.743 128 E HN 0.329 nan 8.360 nan 0.000 0.453 129 Q N 0.615 120.380 119.800 -0.058 0.000 2.049 129 Q HA -0.139 4.197 4.340 -0.007 0.000 0.198 129 Q C 2.336 178.299 176.000 -0.062 0.000 0.971 129 Q CA 0.791 56.553 55.803 -0.068 0.000 0.833 129 Q CB 0.015 28.696 28.738 -0.096 0.000 0.896 129 Q HN 0.282 nan 8.270 nan 0.000 0.434 130 L N 0.681 121.866 121.223 -0.063 0.000 2.081 130 L HA -0.239 4.096 4.340 -0.007 0.000 0.212 130 L C 2.327 179.190 176.870 -0.012 0.000 1.080 130 L CA 1.410 56.230 54.840 -0.034 0.000 0.754 130 L CB -0.344 41.712 42.059 -0.004 0.000 0.893 130 L HN 0.159 nan 8.230 nan 0.000 0.433 131 K N -0.310 120.081 120.400 -0.015 0.000 2.362 131 K HA -0.096 4.219 4.320 -0.007 0.000 0.200 131 K C 1.988 178.581 176.600 -0.011 0.000 1.046 131 K CA 1.437 57.719 56.287 -0.008 0.000 0.952 131 K CB -0.064 32.430 32.500 -0.010 0.000 0.753 131 K HN 0.397 nan 8.250 nan 0.000 0.466 132 S N -1.212 114.477 115.700 -0.018 0.000 2.556 132 S HA 0.181 4.647 4.470 -0.007 0.000 0.216 132 S C 1.199 175.790 174.600 -0.015 0.000 0.970 132 S CA 0.185 58.374 58.200 -0.018 0.000 0.912 132 S CB 0.740 63.926 63.200 -0.024 0.000 0.790 132 S HN 0.362 nan 8.310 nan 0.000 0.504 133 G N 0.018 108.810 108.800 -0.012 0.000 2.144 133 G HA2 -0.163 3.792 3.960 -0.007 0.000 0.218 133 G HA3 -0.163 3.792 3.960 -0.007 0.000 0.218 133 G C 0.058 174.952 174.900 -0.011 0.000 0.988 133 G CA 0.082 45.180 45.100 -0.004 0.000 0.659 133 G HN 0.659 nan 8.290 nan 0.000 0.522 134 T N -0.148 114.387 114.554 -0.032 0.000 2.906 134 T HA 0.794 5.140 4.350 -0.007 0.000 0.295 134 T C -0.350 174.288 174.700 -0.103 0.000 1.075 134 T CA 0.313 62.383 62.100 -0.050 0.000 1.005 134 T CB 2.058 70.896 68.868 -0.049 0.000 1.136 134 T HN 1.510 nan 8.240 nan 0.000 0.498 135 A N 1.838 124.573 122.820 -0.142 0.000 2.410 135 A HA 0.681 4.997 4.320 -0.007 0.000 0.289 135 A C -0.352 177.070 177.584 -0.270 0.000 1.200 135 A CA -0.668 51.189 52.037 -0.300 0.000 0.751 135 A CB 0.712 19.463 19.000 -0.415 0.000 1.161 135 A HN 0.624 nan 8.150 nan 0.000 0.459 136 S N 1.118 116.670 115.700 -0.246 0.000 2.437 136 S HA 0.598 5.064 4.470 -0.007 0.000 0.305 136 S C -0.219 174.267 174.600 -0.189 0.000 1.109 136 S CA -0.547 57.539 58.200 -0.190 0.000 1.099 136 S CB 1.485 64.613 63.200 -0.120 0.000 1.004 136 S HN 0.583 nan 8.310 nan 0.000 0.475 137 V N 3.619 123.416 119.914 -0.195 0.000 2.417 137 V HA 0.497 4.613 4.120 -0.007 0.000 0.291 137 V C -0.379 175.768 176.094 0.088 0.000 1.024 137 V CA -0.696 61.560 62.300 -0.072 0.000 0.861 137 V CB 1.600 33.356 31.823 -0.112 0.000 0.985 137 V HN 0.672 nan 8.190 nan 0.000 0.436 138 V N 3.936 124.062 119.914 0.353 0.000 2.448 138 V HA 0.363 4.479 4.120 -0.007 0.000 0.295 138 V C -0.183 176.308 176.094 0.662 0.000 1.025 138 V CA -0.464 62.123 62.300 0.478 0.000 0.859 138 V CB 1.760 33.777 31.823 0.324 0.000 0.988 138 V HN 1.024 nan 8.190 nan 0.000 0.431 139 c N 7.245 126.227 118.600 0.638 0.000 2.295 139 c HA 0.761 5.326 4.570 -0.007 0.000 0.331 139 c C -0.401 173.871 174.090 0.303 0.000 1.280 139 c CA -0.606 55.930 56.329 0.344 0.000 1.746 139 c CB 0.289 42.791 42.510 -0.014 0.000 2.328 139 c HN 0.797 nan 8.230 nan 0.000 0.521 140 L N 7.311 128.728 121.223 0.324 0.000 2.305 140 L HA 0.708 5.043 4.340 -0.007 0.000 0.284 140 L C -1.165 175.886 176.870 0.301 0.000 1.013 140 L CA -0.144 54.910 54.840 0.358 0.000 0.819 140 L CB 1.172 43.533 42.059 0.503 0.000 1.227 140 L HN 0.559 nan 8.230 nan 0.000 0.417 141 L N 5.424 126.801 121.223 0.257 0.000 2.262 141 L HA 0.509 4.844 4.340 -0.007 0.000 0.288 141 L C -0.244 176.885 176.870 0.431 0.000 1.035 141 L CA 0.025 55.004 54.840 0.233 0.000 0.820 141 L CB 0.854 42.936 42.059 0.038 0.000 1.204 141 L HN 0.591 nan 8.230 nan 0.000 0.424 142 N N 3.350 122.281 118.700 0.386 0.000 2.408 142 N HA 0.363 5.098 4.740 -0.007 0.000 0.280 142 N C -0.733 174.949 175.510 0.286 0.000 1.002 142 N CA -0.278 52.976 53.050 0.340 0.000 0.907 142 N CB 0.765 39.478 38.487 0.376 0.000 1.161 142 N HN 0.373 nan 8.380 nan 0.000 0.488 143 N N 1.626 120.415 118.700 0.148 0.000 2.663 143 N HA -0.209 4.526 4.740 -0.007 0.000 0.263 143 N C -1.352 174.223 175.510 0.108 0.000 1.109 143 N CA 0.762 53.843 53.050 0.053 0.000 0.701 143 N CB -1.590 36.942 38.487 0.075 0.000 0.879 143 N HN 0.492 nan 8.380 nan 0.000 0.550 144 F N -1.302 118.689 119.950 0.068 0.000 2.611 144 F HA 0.843 5.365 4.527 -0.008 0.000 0.324 144 F C -0.608 175.320 175.800 0.213 0.000 1.061 144 F CA -1.322 56.681 58.000 0.005 0.000 0.954 144 F CB 1.564 40.391 39.000 -0.289 0.000 1.301 144 F HN 0.043 nan 8.300 nan 0.000 0.482 145 Y N 2.258 122.778 120.300 0.366 0.000 2.436 145 Y HA 0.503 5.048 4.550 -0.008 0.000 0.327 145 Y C -2.950 173.249 175.900 0.500 0.000 1.138 145 Y CA -2.169 56.176 58.100 0.408 0.000 1.042 145 Y CB 2.473 41.059 38.460 0.209 0.000 1.302 145 Y HN 0.527 nan 8.280 nan 0.000 0.439 146 P HA 0.191 nan 4.420 nan 0.000 0.277 146 P C 0.069 177.354 177.300 -0.025 0.000 1.276 146 P CA -0.046 62.517 63.100 -0.896 0.000 0.788 146 P CB 1.173 32.501 31.700 -0.620 0.000 1.114 147 R N -0.214 120.150 120.500 -0.227 0.000 2.096 147 R HA -0.121 4.214 4.340 -0.007 0.000 0.235 147 R C 0.224 176.554 176.300 0.050 0.000 1.127 147 R CA 1.228 57.166 56.100 -0.270 0.000 0.968 147 R CB -0.482 29.370 30.300 -0.747 0.000 0.861 147 R HN 0.473 nan 8.270 nan 0.000 0.440 148 E N 0.345 120.523 120.200 -0.037 0.000 2.406 148 E HA 0.206 4.551 4.350 -0.007 0.000 0.258 148 E C -0.973 175.621 176.600 -0.009 0.000 1.043 148 E CA 0.547 56.919 56.400 -0.046 0.000 0.929 148 E CB 1.307 30.949 29.700 -0.097 0.000 0.969 148 E HN 0.395 nan 8.360 nan 0.000 0.462 149 A N 3.585 126.386 122.820 -0.031 0.000 2.587 149 A HA 0.671 4.986 4.320 -0.007 0.000 0.293 149 A C -1.070 176.458 177.584 -0.092 0.000 1.087 149 A CA -0.887 51.097 52.037 -0.087 0.000 0.692 149 A CB 1.596 20.431 19.000 -0.276 0.000 1.291 149 A HN 0.419 nan 8.150 nan 0.000 0.407 150 K N 1.044 121.381 120.400 -0.105 0.000 2.345 150 K HA 0.679 4.994 4.320 -0.007 0.000 0.255 150 K C -1.829 174.696 176.600 -0.123 0.000 0.934 150 K CA -0.425 55.808 56.287 -0.091 0.000 0.801 150 K CB 1.840 34.293 32.500 -0.078 0.000 1.137 150 K HN 0.475 nan 8.250 nan 0.000 0.424 151 V N 4.669 124.511 119.914 -0.121 0.000 2.483 151 V HA 0.307 4.423 4.120 -0.007 0.000 0.297 151 V C -0.718 175.260 176.094 -0.192 0.000 1.027 151 V CA -0.849 61.333 62.300 -0.197 0.000 0.855 151 V CB 1.545 33.238 31.823 -0.217 0.000 0.995 151 V HN 0.783 nan 8.190 nan 0.000 0.424 152 Q N 2.985 122.647 119.800 -0.229 0.000 2.309 152 Q HA 0.459 4.794 4.340 -0.007 0.000 0.264 152 Q C -1.491 174.376 176.000 -0.223 0.000 1.008 152 Q CA -0.500 55.218 55.803 -0.141 0.000 0.853 152 Q CB 2.914 31.607 28.738 -0.075 0.000 1.314 152 Q HN 0.716 nan 8.270 nan 0.000 0.448 153 W N 1.820 123.124 121.300 0.006 0.000 2.433 153 W HA 0.398 5.054 4.660 -0.007 0.000 0.315 153 W C -0.013 176.492 176.519 -0.023 0.000 1.087 153 W CA -0.475 56.877 57.345 0.012 0.000 1.205 153 W CB 1.354 30.839 29.460 0.042 0.000 1.288 153 W HN 0.214 nan 8.180 nan 0.000 0.504 154 K N 2.500 123.034 120.400 0.223 0.000 2.426 154 K HA 0.577 4.893 4.320 -0.007 0.000 0.254 154 K C -1.384 175.196 176.600 -0.033 0.000 0.936 154 K CA -0.931 55.389 56.287 0.054 0.000 0.801 154 K CB 2.427 34.922 32.500 -0.009 0.000 1.139 154 K HN 0.143 nan 8.250 nan 0.000 0.424 155 V N 3.626 123.441 119.914 -0.166 0.000 2.350 155 V HA 0.106 4.221 4.120 -0.007 0.000 0.285 155 V C -0.500 175.353 176.094 -0.402 0.000 1.014 155 V CA -0.709 61.337 62.300 -0.424 0.000 0.831 155 V CB 1.237 32.745 31.823 -0.526 0.000 1.000 155 V HN 0.882 nan 8.190 nan 0.000 0.433 156 D N 4.767 124.948 120.400 -0.365 0.000 2.686 156 D HA -0.207 4.428 4.640 -0.007 0.000 0.235 156 D C 0.964 177.174 176.300 -0.151 0.000 1.160 156 D CA 1.080 54.951 54.000 -0.215 0.000 0.645 156 D CB -0.754 39.947 40.800 -0.165 0.000 1.039 156 D HN 0.839 nan 8.370 nan 0.000 0.423 157 N N -2.851 115.768 118.700 -0.135 0.000 2.857 157 N HA -0.244 4.491 4.740 -0.007 0.000 0.242 157 N C 0.231 175.691 175.510 -0.083 0.000 0.983 157 N CA 1.415 54.411 53.050 -0.091 0.000 0.934 157 N CB -1.260 37.185 38.487 -0.069 0.000 1.115 157 N HN 0.631 nan 8.380 nan 0.000 0.593 158 A N 1.003 123.755 122.820 -0.114 0.000 2.437 158 A HA 0.446 4.761 4.320 -0.007 0.000 0.303 158 A C 0.726 178.269 177.584 -0.069 0.000 1.324 158 A CA -0.355 51.625 52.037 -0.096 0.000 0.983 158 A CB 0.001 18.922 19.000 -0.132 0.000 1.142 158 A HN 0.363 nan 8.150 nan 0.000 0.541 159 L N 2.666 123.869 121.223 -0.033 0.000 2.640 159 L HA -0.048 4.288 4.340 -0.007 0.000 0.280 159 L C 0.231 177.111 176.870 0.016 0.000 1.229 159 L CA 0.455 55.297 54.840 0.003 0.000 0.919 159 L CB 0.355 42.415 42.059 0.002 0.000 1.168 159 L HN 0.645 nan 8.230 nan 0.000 0.496 160 Q N 3.604 123.443 119.800 0.065 0.000 2.227 160 Q HA 0.537 4.873 4.340 -0.007 0.000 0.245 160 Q C -0.547 175.501 176.000 0.079 0.000 0.926 160 Q CA -0.264 55.580 55.803 0.069 0.000 0.895 160 Q CB 1.893 30.697 28.738 0.111 0.000 1.230 160 Q HN 0.775 nan 8.270 nan 0.000 0.450 161 S N -2.073 113.660 115.700 0.055 0.000 2.537 161 S HA 0.674 5.140 4.470 -0.007 0.000 0.270 161 S C 0.390 175.015 174.600 0.041 0.000 1.142 161 S CA -0.096 58.138 58.200 0.057 0.000 0.870 161 S CB 1.720 64.945 63.200 0.042 0.000 1.112 161 S HN 0.913 nan 8.310 nan 0.000 0.466 162 G N 2.156 110.983 108.800 0.045 0.000 2.195 162 G HA2 -0.279 3.676 3.960 -0.007 0.000 0.246 162 G HA3 -0.279 3.676 3.960 -0.007 0.000 0.246 162 G C 0.171 175.086 174.900 0.026 0.000 0.984 162 G CA 0.367 45.486 45.100 0.033 0.000 0.633 162 G HN 1.472 nan 8.290 nan 0.000 0.525 163 N N 0.241 118.953 118.700 0.021 0.000 2.282 163 N HA 0.403 5.139 4.740 -0.007 0.000 0.240 163 N C 0.197 175.688 175.510 -0.032 0.000 1.182 163 N CA 0.646 53.693 53.050 -0.006 0.000 0.874 163 N CB 0.335 38.813 38.487 -0.016 0.000 1.126 163 N HN 1.032 nan 8.380 nan 0.000 0.516 164 S N -1.056 114.652 115.700 0.012 0.000 2.618 164 S HA 0.622 5.087 4.470 -0.007 0.000 0.277 164 S C -1.208 173.444 174.600 0.087 0.000 1.138 164 S CA -0.786 57.431 58.200 0.028 0.000 0.844 164 S CB 2.426 65.675 63.200 0.082 0.000 1.127 164 S HN 0.111 nan 8.310 nan 0.000 0.474 165 Q N 0.222 120.086 119.800 0.107 0.000 2.345 165 Q HA 0.470 4.805 4.340 -0.007 0.000 0.275 165 Q C -1.425 174.656 176.000 0.136 0.000 1.063 165 Q CA -0.671 55.195 55.803 0.104 0.000 0.819 165 Q CB 2.799 31.577 28.738 0.067 0.000 1.356 165 Q HN 0.751 nan 8.270 nan 0.000 0.418 166 E N 0.700 120.971 120.200 0.119 0.000 2.202 166 E HA 0.561 4.906 4.350 -0.007 0.000 0.272 166 E C -1.091 175.570 176.600 0.101 0.000 0.951 166 E CA -0.491 55.984 56.400 0.123 0.000 0.813 166 E CB 2.208 31.973 29.700 0.108 0.000 1.151 166 E HN 0.260 nan 8.360 nan 0.000 0.398 167 S N 1.208 116.975 115.700 0.111 0.000 2.536 167 S HA 0.548 5.013 4.470 -0.007 0.000 0.287 167 S C -1.330 173.342 174.600 0.119 0.000 1.101 167 S CA -0.634 57.625 58.200 0.098 0.000 0.950 167 S CB 1.282 64.533 63.200 0.084 0.000 1.056 167 S HN 0.241 nan 8.310 nan 0.000 0.481 168 V N 3.597 123.577 119.914 0.109 0.000 2.638 168 V HA 0.498 4.613 4.120 -0.007 0.000 0.306 168 V C 0.565 176.733 176.094 0.122 0.000 1.052 168 V CA -0.922 61.457 62.300 0.131 0.000 0.885 168 V CB 1.621 33.506 31.823 0.104 0.000 0.999 168 V HN 1.026 nan 8.190 nan 0.000 0.424 169 T N 1.218 115.851 114.554 0.132 0.000 2.795 169 T HA 0.299 4.645 4.350 -0.007 0.000 0.314 169 T C 0.146 174.948 174.700 0.171 0.000 1.069 169 T CA -0.420 61.748 62.100 0.115 0.000 1.071 169 T CB 0.596 69.509 68.868 0.075 0.000 0.988 169 T HN 0.699 nan 8.240 nan 0.000 0.543 170 E N 0.573 120.844 120.200 0.118 0.000 2.408 170 E HA 0.055 4.400 4.350 -0.007 0.000 0.259 170 E C 0.337 176.971 176.600 0.057 0.000 1.110 170 E CA -0.344 56.134 56.400 0.131 0.000 0.929 170 E CB 0.406 30.151 29.700 0.074 0.000 0.971 170 E HN 0.643 nan 8.360 nan 0.000 0.438 171 Q N 1.619 121.411 119.800 -0.012 0.000 2.304 171 Q HA -0.117 4.219 4.340 -0.007 0.000 0.301 171 Q C -0.728 175.124 176.000 -0.247 0.000 1.063 171 Q CA 0.208 55.741 55.803 -0.451 0.000 0.947 171 Q CB 0.492 28.987 28.738 -0.405 0.000 1.201 171 Q HN 0.376 nan 8.270 nan 0.000 0.389 172 D N 1.183 121.411 120.400 -0.287 0.000 2.425 172 D HA 0.008 4.644 4.640 -0.007 0.000 0.247 172 D C 0.253 176.486 176.300 -0.111 0.000 1.147 172 D CA 0.305 54.213 54.000 -0.154 0.000 0.879 172 D CB 0.873 41.588 40.800 -0.141 0.000 1.179 172 D HN 0.482 nan 8.370 nan 0.000 0.456 173 S N 2.357 118.019 115.700 -0.063 0.000 2.481 173 S HA -0.055 4.410 4.470 -0.007 0.000 0.231 173 S C 1.401 175.982 174.600 -0.032 0.000 0.996 173 S CA 0.640 58.818 58.200 -0.036 0.000 0.942 173 S CB 0.076 63.268 63.200 -0.014 0.000 0.768 173 S HN 0.465 nan 8.310 nan 0.000 0.520 174 K N 0.699 121.075 120.400 -0.041 0.000 2.262 174 K HA 0.053 4.369 4.320 -0.007 0.000 0.200 174 K C 0.496 177.068 176.600 -0.046 0.000 1.058 174 K CA 1.267 57.534 56.287 -0.033 0.000 0.974 174 K CB 0.060 32.546 32.500 -0.024 0.000 0.910 174 K HN 0.432 nan 8.250 nan 0.000 0.484 175 D N -1.155 119.207 120.400 -0.064 0.000 2.513 175 D HA 0.110 4.746 4.640 -0.007 0.000 0.222 175 D C -0.318 175.913 176.300 -0.116 0.000 1.210 175 D CA -0.223 53.732 54.000 -0.074 0.000 0.825 175 D CB 0.929 41.699 40.800 -0.050 0.000 1.037 175 D HN -0.207 nan 8.370 nan 0.000 0.506 176 S N -0.576 115.037 115.700 -0.146 0.000 3.521 176 S HA -0.212 4.254 4.470 -0.007 0.000 0.328 176 S C 0.610 175.056 174.600 -0.256 0.000 1.165 176 S CA 1.157 59.233 58.200 -0.207 0.000 0.941 176 S CB -2.489 60.589 63.200 -0.204 0.000 0.951 176 S HN 0.811 nan 8.310 nan 0.000 0.539 177 T N -1.616 112.787 114.554 -0.252 0.000 2.910 177 T HA 0.785 5.131 4.350 -0.007 0.000 0.279 177 T C -0.334 174.044 174.700 -0.536 0.000 0.989 177 T CA -0.677 61.278 62.100 -0.241 0.000 0.968 177 T CB 1.135 69.935 68.868 -0.113 0.000 1.135 177 T HN 0.175 nan 8.240 nan 0.000 0.562 178 Y N -0.934 119.122 120.300 -0.406 0.000 2.598 178 Y HA 0.671 5.216 4.550 -0.008 0.000 0.340 178 Y C 0.396 175.829 175.900 -0.779 0.000 1.038 178 Y CA -0.918 56.842 58.100 -0.566 0.000 1.100 178 Y CB 2.660 40.700 38.460 -0.700 0.000 1.281 178 Y HN 0.753 nan 8.280 nan 0.000 0.488 179 S N 1.653 117.236 115.700 -0.195 0.000 2.599 179 S HA 0.738 5.204 4.470 -0.007 0.000 0.287 179 S C -1.767 172.966 174.600 0.223 0.000 1.105 179 S CA -0.803 57.407 58.200 0.017 0.000 0.899 179 S CB 1.944 65.194 63.200 0.083 0.000 1.100 179 S HN 0.568 nan 8.310 nan 0.000 0.482 180 L N 2.239 123.710 121.223 0.412 0.000 2.464 180 L HA 0.721 5.057 4.340 -0.007 0.000 0.266 180 L C -0.929 176.094 176.870 0.254 0.000 0.965 180 L CA -0.269 54.775 54.840 0.340 0.000 0.833 180 L CB 1.937 44.257 42.059 0.434 0.000 1.296 180 L HN 0.785 nan 8.230 nan 0.000 0.405 181 S N 2.270 118.092 115.700 0.203 0.000 2.454 181 S HA 0.668 5.134 4.470 -0.007 0.000 0.306 181 S C -0.682 174.041 174.600 0.206 0.000 1.100 181 S CA -0.563 57.760 58.200 0.205 0.000 1.087 181 S CB 1.815 65.118 63.200 0.171 0.000 1.019 181 S HN 0.618 nan 8.310 nan 0.000 0.480 182 S N 2.249 118.107 115.700 0.263 0.000 2.498 182 S HA 0.631 5.097 4.470 -0.007 0.000 0.317 182 S C -0.771 174.127 174.600 0.497 0.000 1.090 182 S CA -0.458 57.954 58.200 0.353 0.000 1.089 182 S CB 0.805 64.204 63.200 0.331 0.000 0.997 182 S HN 0.819 nan 8.310 nan 0.000 0.470 183 T N 5.384 120.132 114.554 0.323 0.000 2.770 183 T HA 0.418 4.764 4.350 -0.007 0.000 0.283 183 T C -0.639 174.040 174.700 -0.035 0.000 0.988 183 T CA -0.403 61.797 62.100 0.167 0.000 0.957 183 T CB 0.954 69.870 68.868 0.079 0.000 0.930 183 T HN 0.548 nan 8.240 nan 0.000 0.443 184 L N 4.099 125.087 121.223 -0.393 0.000 2.265 184 L HA 0.546 4.882 4.340 -0.007 0.000 0.288 184 L C -0.185 176.492 176.870 -0.322 0.000 1.058 184 L CA 0.289 54.756 54.840 -0.622 0.000 0.809 184 L CB 0.922 42.173 42.059 -1.347 0.000 1.179 184 L HN 0.563 nan 8.230 nan 0.000 0.429 185 T N 6.633 121.072 114.554 -0.191 0.000 2.779 185 T HA 0.654 4.999 4.350 -0.007 0.000 0.280 185 T C -0.452 174.204 174.700 -0.074 0.000 0.987 185 T CA -0.348 61.680 62.100 -0.120 0.000 0.966 185 T CB 0.797 69.621 68.868 -0.075 0.000 0.933 185 T HN 0.446 nan 8.240 nan 0.000 0.442 186 L N 1.959 123.151 121.223 -0.052 0.000 2.350 186 L HA 0.597 4.933 4.340 -0.007 0.000 0.260 186 L C 0.655 177.539 176.870 0.023 0.000 1.015 186 L CA -1.266 53.587 54.840 0.022 0.000 0.821 186 L CB 2.285 44.413 42.059 0.116 0.000 1.370 186 L HN 0.706 nan 8.230 nan 0.000 0.416 187 S N 0.096 115.827 115.700 0.051 0.000 2.576 187 S HA 0.065 4.531 4.470 -0.007 0.000 0.272 187 S C 0.858 175.507 174.600 0.082 0.000 1.352 187 S CA -0.247 57.981 58.200 0.046 0.000 1.021 187 S CB 1.193 64.421 63.200 0.046 0.000 0.887 187 S HN 0.781 nan 8.310 nan 0.000 0.542 188 K N 1.519 121.957 120.400 0.064 0.000 2.032 188 K HA -0.162 4.154 4.320 -0.007 0.000 0.209 188 K C 2.347 179.024 176.600 0.128 0.000 1.048 188 K CA 1.410 57.761 56.287 0.106 0.000 0.927 188 K CB -1.003 31.534 32.500 0.062 0.000 0.712 188 K HN 0.810 nan 8.250 nan 0.000 0.441 189 A N 2.100 124.964 122.820 0.073 0.000 1.869 189 A HA -0.263 4.053 4.320 -0.007 0.000 0.218 189 A C 1.728 179.336 177.584 0.040 0.000 1.203 189 A CA 2.451 54.514 52.037 0.044 0.000 0.638 189 A CB -0.935 18.081 19.000 0.027 0.000 0.831 189 A HN 0.442 nan 8.150 nan 0.000 0.450 190 D N -2.118 118.327 120.400 0.074 0.000 2.178 190 D HA -0.136 4.500 4.640 -0.007 0.000 0.201 190 D C 1.635 178.044 176.300 0.182 0.000 0.980 190 D CA 1.492 55.550 54.000 0.096 0.000 0.842 190 D CB -0.452 40.441 40.800 0.155 0.000 0.948 190 D HN 0.645 nan 8.370 nan 0.000 0.472 191 Y N 1.771 122.137 120.300 0.109 0.000 2.242 191 Y HA -0.101 4.445 4.550 -0.007 0.000 0.291 191 Y C 1.599 177.592 175.900 0.155 0.000 1.137 191 Y CA 1.369 59.569 58.100 0.166 0.000 1.181 191 Y CB -0.003 38.472 38.460 0.026 0.000 0.989 191 Y HN -0.033 nan 8.280 nan 0.000 0.527 192 E N -0.229 119.932 120.200 -0.064 0.000 2.502 192 E HA -0.064 4.282 4.350 -0.007 0.000 0.194 192 E C 1.521 178.016 176.600 -0.175 0.000 1.062 192 E CA 0.194 56.498 56.400 -0.159 0.000 0.867 192 E CB 0.053 29.732 29.700 -0.035 0.000 0.888 192 E HN 0.512 nan 8.360 nan 0.000 0.510 193 K N -0.056 120.181 120.400 -0.272 0.000 2.361 193 K HA 0.057 4.372 4.320 -0.007 0.000 0.196 193 K C 0.115 176.368 176.600 -0.578 0.000 1.039 193 K CA 0.470 56.483 56.287 -0.456 0.000 1.001 193 K CB 0.303 32.434 32.500 -0.616 0.000 0.795 193 K HN 0.187 nan 8.250 nan 0.000 0.495 194 H N -1.255 117.795 119.070 -0.033 0.000 2.747 194 H HA 0.245 4.796 4.556 -0.008 0.000 0.371 194 H C 0.376 175.666 175.328 -0.062 0.000 1.161 194 H CA -0.792 55.199 56.048 -0.094 0.000 1.167 194 H CB 2.435 32.072 29.762 -0.210 0.000 1.732 194 H HN -0.237 nan 8.280 nan 0.000 0.544 195 K N 0.676 121.084 120.400 0.012 0.000 2.161 195 K HA 0.201 4.516 4.320 -0.007 0.000 0.205 195 K C -0.250 176.345 176.600 -0.009 0.000 1.035 195 K CA 0.329 56.631 56.287 0.024 0.000 0.970 195 K CB 0.700 33.200 32.500 0.000 0.000 0.866 195 K HN 0.259 nan 8.250 nan 0.000 0.461 196 V N 2.389 122.185 119.914 -0.197 0.000 2.383 196 V HA 0.209 4.325 4.120 -0.007 0.000 0.275 196 V C -1.137 174.646 176.094 -0.519 0.000 1.036 196 V CA -0.494 61.662 62.300 -0.239 0.000 0.889 196 V CB 0.654 32.382 31.823 -0.159 0.000 0.985 196 V HN 0.136 nan 8.190 nan 0.000 0.459 197 Y N 2.907 122.972 120.300 -0.392 0.000 2.331 197 Y HA 0.726 5.272 4.550 -0.007 0.000 0.334 197 Y C 0.278 176.064 175.900 -0.190 0.000 0.960 197 Y CA -0.515 57.384 58.100 -0.335 0.000 1.130 197 Y CB 2.051 40.123 38.460 -0.647 0.000 1.164 197 Y HN 0.704 nan 8.280 nan 0.000 0.458 198 A N 2.237 125.139 122.820 0.136 0.000 2.359 198 A HA 0.560 4.876 4.320 -0.007 0.000 0.303 198 A C -1.283 176.329 177.584 0.047 0.000 1.066 198 A CA -0.679 51.404 52.037 0.078 0.000 0.730 198 A CB 0.733 19.725 19.000 -0.014 0.000 1.211 198 A HN 0.853 nan 8.150 nan 0.000 0.439 199 c N 2.515 121.013 118.600 -0.170 0.000 2.303 199 c HA 0.604 5.169 4.570 -0.007 0.000 0.341 199 c C 0.170 174.062 174.090 -0.329 0.000 1.244 199 c CA -0.200 55.786 56.329 -0.571 0.000 1.765 199 c CB -0.667 41.489 42.510 -0.590 0.000 2.379 199 c HN 0.851 nan 8.230 nan 0.000 0.530 200 E N 4.663 124.669 120.200 -0.324 0.000 2.155 200 E HA 0.539 4.884 4.350 -0.007 0.000 0.264 200 E C -1.388 175.086 176.600 -0.211 0.000 0.886 200 E CA -0.338 55.938 56.400 -0.207 0.000 0.752 200 E CB 1.392 31.006 29.700 -0.143 0.000 1.133 200 E HN 0.604 nan 8.360 nan 0.000 0.414 201 V N 4.151 123.957 119.914 -0.181 0.000 2.384 201 V HA 0.322 4.438 4.120 -0.007 0.000 0.287 201 V C -0.151 175.868 176.094 -0.125 0.000 1.020 201 V CA -0.567 61.629 62.300 -0.173 0.000 0.850 201 V CB 1.794 33.502 31.823 -0.191 0.000 0.987 201 V HN 0.701 nan 8.190 nan 0.000 0.436 202 T N 4.947 119.434 114.554 -0.112 0.000 2.771 202 T HA 0.557 4.902 4.350 -0.007 0.000 0.281 202 T C -0.690 173.981 174.700 -0.049 0.000 0.982 202 T CA -0.317 61.736 62.100 -0.079 0.000 0.978 202 T CB 0.561 69.381 68.868 -0.080 0.000 0.930 202 T HN 0.766 nan 8.240 nan 0.000 0.447 203 H N 1.638 120.624 119.070 -0.139 0.000 3.079 203 H HA 0.192 4.743 4.556 -0.007 0.000 0.356 203 H C 0.460 175.740 175.328 -0.081 0.000 1.221 203 H CA -0.464 55.499 56.048 -0.142 0.000 1.185 203 H CB 2.029 31.666 29.762 -0.209 0.000 1.882 203 H HN 0.684 nan 8.280 nan 0.000 0.543 204 Q N 2.334 121.728 119.800 -0.678 0.000 2.197 204 Q HA -0.093 4.242 4.340 -0.007 0.000 0.207 204 Q C 1.446 177.414 176.000 -0.053 0.000 0.984 204 Q CA 2.009 57.613 55.803 -0.333 0.000 0.869 204 Q CB -0.134 28.363 28.738 -0.403 0.000 0.906 204 Q HN 0.827 nan 8.270 nan 0.000 0.426 205 G N 0.004 108.938 108.800 0.223 0.000 2.572 205 G HA2 0.042 3.997 3.960 -0.007 0.000 0.216 205 G HA3 0.042 3.997 3.960 -0.007 0.000 0.216 205 G C 0.414 175.400 174.900 0.142 0.000 1.133 205 G CA -0.111 45.141 45.100 0.254 0.000 0.791 205 G HN 0.167 nan 8.290 nan 0.000 0.538 206 L N 1.215 122.512 121.223 0.123 0.000 2.375 206 L HA 0.236 4.571 4.340 -0.007 0.000 0.271 206 L C 1.987 178.866 176.870 0.014 0.000 1.107 206 L CA -0.287 54.579 54.840 0.043 0.000 0.806 206 L CB 1.809 43.879 42.059 0.019 0.000 1.146 206 L HN 0.180 nan 8.230 nan 0.000 0.447 207 S N -0.063 115.638 115.700 0.002 0.000 2.387 207 S HA 0.016 4.481 4.470 -0.007 0.000 0.226 207 S C 0.624 175.215 174.600 -0.016 0.000 1.026 207 S CA 0.376 58.572 58.200 -0.006 0.000 0.972 207 S CB -0.007 63.189 63.200 -0.006 0.000 0.814 207 S HN 0.652 nan 8.310 nan 0.000 0.477 208 S N 1.170 116.856 115.700 -0.022 0.000 2.607 208 S HA 0.640 5.105 4.470 -0.007 0.000 0.273 208 S C -3.246 171.331 174.600 -0.039 0.000 1.148 208 S CA -1.506 56.676 58.200 -0.030 0.000 0.833 208 S CB 1.098 64.280 63.200 -0.030 0.000 1.130 208 S HN 0.062 nan 8.310 nan 0.000 0.470 209 P HA 0.187 nan 4.420 nan 0.000 0.264 209 P C -1.181 176.079 177.300 -0.066 0.000 1.183 209 P CA -0.097 62.966 63.100 -0.061 0.000 0.763 209 P CB 0.259 31.921 31.700 -0.064 0.000 0.807 210 V N 4.190 124.055 119.914 -0.082 0.000 2.398 210 V HA 0.292 4.408 4.120 -0.007 0.000 0.286 210 V C 0.357 176.390 176.094 -0.103 0.000 1.026 210 V CA -0.155 62.092 62.300 -0.088 0.000 0.868 210 V CB 1.789 33.553 31.823 -0.099 0.000 0.982 210 V HN 0.482 nan 8.190 nan 0.000 0.443 211 T N 5.045 119.546 114.554 -0.088 0.000 2.794 211 T HA 0.498 4.844 4.350 -0.007 0.000 0.280 211 T C -0.320 174.334 174.700 -0.077 0.000 0.987 211 T CA -0.564 61.482 62.100 -0.090 0.000 0.993 211 T CB 1.155 69.981 68.868 -0.069 0.000 0.939 211 T HN 0.449 nan 8.240 nan 0.000 0.449 212 K N 2.302 122.653 120.400 -0.081 0.000 2.244 212 K HA 0.681 4.997 4.320 -0.007 0.000 0.260 212 K C -0.466 176.149 176.600 0.025 0.000 0.951 212 K CA -0.471 55.794 56.287 -0.037 0.000 0.826 212 K CB 1.244 33.707 32.500 -0.061 0.000 1.108 212 K HN 0.744 nan 8.250 nan 0.000 0.433 213 S N 1.581 117.326 115.700 0.075 0.000 2.685 213 S HA 0.852 5.317 4.470 -0.007 0.000 0.282 213 S C -1.045 173.698 174.600 0.239 0.000 1.159 213 S CA -0.947 57.317 58.200 0.106 0.000 0.833 213 S CB 0.967 64.176 63.200 0.014 0.000 1.151 213 S HN 0.453 nan 8.310 nan 0.000 0.485 214 F N -1.229 118.819 119.950 0.163 0.000 2.662 214 F HA 0.762 5.284 4.527 -0.007 0.000 0.312 214 F C -1.566 174.348 175.800 0.191 0.000 1.113 214 F CA -1.101 56.990 58.000 0.152 0.000 0.951 214 F CB 0.896 39.986 39.000 0.151 0.000 1.344 214 F HN 0.464 nan 8.300 nan 0.000 0.462 215 N N 1.900 120.798 118.700 0.330 0.000 2.408 215 N HA 0.355 5.090 4.740 -0.007 0.000 0.280 215 N C -0.423 175.326 175.510 0.398 0.000 1.002 215 N CA -0.736 52.459 53.050 0.242 0.000 0.907 215 N CB 2.061 40.635 38.487 0.144 0.000 1.161 215 N HN 0.825 nan 8.380 nan 0.000 0.488 216 R N 0.000 120.714 120.500 0.356 0.000 2.786 216 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 216 R CA 0.000 56.288 56.100 0.314 0.000 0.921 216 R CB 0.000 30.336 30.300 0.060 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535