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 1szx_1_A DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPYD YGALEPHINA QIMQLHHSKH HAAFVNNLNV TEEKYQEALA DATA SEQUENCE KGDVTAQIAL QPALKFNGGG HINHSIFWTN LSPNGGGEPK GELLEAIKRD DATA SEQUENCE FGSFDKFKEK LTAASVGVQG SGFGWLGFNK ERGHLQIAAC PNQDPLQGTT DATA SEQUENCE GLIPLLGIDV WEHAYYLQYK NVRPDYLKAI WNVINWENVT ERYMACKK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.466 176.600 -0.223 0.000 0.988 1 K CA 0.000 56.190 56.287 -0.163 0.000 0.838 1 K CB 0.000 32.460 32.500 -0.066 0.000 1.064 2 H N 0.643 119.689 119.070 -0.039 0.000 2.547 2 H HA 0.489 5.048 4.556 0.005 0.000 0.362 2 H C -0.031 175.248 175.328 -0.081 0.000 1.181 2 H CA -0.040 55.965 56.048 -0.072 0.000 1.376 2 H CB 1.472 31.099 29.762 -0.225 0.000 1.488 2 H HN 0.393 nan 8.280 nan 0.000 0.583 3 S N 0.973 116.720 115.700 0.078 0.000 2.595 3 S HA 0.182 4.655 4.470 0.005 0.000 0.281 3 S C -0.729 173.904 174.600 0.055 0.000 1.117 3 S CA -0.808 57.414 58.200 0.036 0.000 0.873 3 S CB 2.249 65.472 63.200 0.039 0.000 1.108 3 S HN 0.360 nan 8.310 nan 0.000 0.477 4 L N 5.109 126.324 121.223 -0.013 0.000 2.385 4 L HA 0.369 4.712 4.340 0.005 0.000 0.281 4 L C -2.097 174.809 176.870 0.059 0.000 1.106 4 L CA -1.302 53.500 54.840 -0.063 0.000 0.856 4 L CB -0.146 41.812 42.059 -0.169 0.000 1.186 4 L HN 0.345 nan 8.230 nan 0.000 0.453 5 P HA 0.110 nan 4.420 nan 0.000 0.271 5 P C -0.897 176.488 177.300 0.141 0.000 1.216 5 P CA -0.355 62.847 63.100 0.170 0.000 0.771 5 P CB 0.655 32.504 31.700 0.249 0.000 0.864 6 D N 1.688 122.102 120.400 0.024 0.000 2.400 6 D HA 0.098 4.741 4.640 0.005 0.000 0.238 6 D C 0.247 176.350 176.300 -0.329 0.000 1.157 6 D CA 0.090 54.021 54.000 -0.115 0.000 0.889 6 D CB 0.233 40.968 40.800 -0.109 0.000 1.199 6 D HN 0.190 nan 8.370 nan 0.000 0.436 7 L N 3.078 123.918 121.223 -0.637 0.000 2.360 7 L HA 0.208 4.551 4.340 0.005 0.000 0.276 7 L C -1.493 174.938 176.870 -0.732 0.000 1.121 7 L CA -1.287 53.031 54.840 -0.870 0.000 0.845 7 L CB 1.014 42.444 42.059 -1.048 0.000 1.143 7 L HN 0.283 nan 8.230 nan 0.000 0.452 8 P HA -0.055 nan 4.420 nan 0.000 0.234 8 P C -1.547 175.522 177.300 -0.385 0.000 1.162 8 P CA 1.008 63.820 63.100 -0.479 0.000 0.759 8 P CB -0.220 31.307 31.700 -0.287 0.000 0.813 9 Y N -5.532 114.683 120.300 -0.141 0.000 2.750 9 Y HA 0.471 5.023 4.550 0.003 0.000 0.335 9 Y C -0.599 175.177 175.900 -0.207 0.000 1.252 9 Y CA -1.722 56.300 58.100 -0.130 0.000 1.064 9 Y CB 0.271 38.685 38.460 -0.077 0.000 1.321 9 Y HN -0.404 nan 8.280 nan 0.000 0.451 10 D N 0.313 120.754 120.400 0.068 0.000 2.344 10 D HA 0.057 4.700 4.640 0.005 0.000 0.244 10 D C 0.411 176.739 176.300 0.047 0.000 1.134 10 D CA 0.225 54.170 54.000 -0.091 0.000 0.930 10 D CB 0.708 41.475 40.800 -0.054 0.000 1.175 10 D HN 0.669 nan 8.370 nan 0.000 0.437 11 Y N 0.477 120.816 120.300 0.067 0.000 2.365 11 Y HA -0.088 4.466 4.550 0.007 0.000 0.287 11 Y C 2.326 178.270 175.900 0.074 0.000 1.162 11 Y CA 1.071 59.216 58.100 0.074 0.000 1.260 11 Y CB -0.374 38.118 38.460 0.052 0.000 0.976 11 Y HN 0.469 nan 8.280 nan 0.000 0.548 12 G N -1.492 107.418 108.800 0.184 0.000 3.088 12 G HA2 0.210 4.173 3.960 0.005 0.000 0.217 12 G HA3 0.210 4.173 3.960 0.005 0.000 0.217 12 G C 1.711 176.642 174.900 0.052 0.000 1.159 12 G CA 0.375 45.541 45.100 0.109 0.000 0.760 12 G HN 0.390 nan 8.290 nan 0.000 0.550 13 A N 0.426 123.270 122.820 0.040 0.000 2.186 13 A HA 0.140 4.463 4.320 0.005 0.000 0.219 13 A C 1.955 179.469 177.584 -0.116 0.000 1.159 13 A CA 0.726 52.739 52.037 -0.039 0.000 0.680 13 A CB -0.177 18.803 19.000 -0.034 0.000 0.787 13 A HN 0.391 nan 8.150 nan 0.000 0.467 14 L N -0.567 120.604 121.223 -0.087 0.000 2.693 14 L HA 0.135 4.478 4.340 0.005 0.000 0.235 14 L C 0.103 176.987 176.870 0.024 0.000 1.127 14 L CA -0.400 54.410 54.840 -0.050 0.000 0.914 14 L CB -0.060 41.961 42.059 -0.064 0.000 1.193 14 L HN 0.239 nan 8.230 nan 0.000 0.502 15 E N 2.144 122.342 120.200 -0.005 0.000 2.437 15 E HA -0.017 4.336 4.350 0.005 0.000 0.263 15 E C -1.399 175.090 176.600 -0.185 0.000 1.030 15 E CA -0.717 55.654 56.400 -0.050 0.000 0.934 15 E CB 0.768 30.452 29.700 -0.027 0.000 0.943 15 E HN 0.059 nan 8.360 nan 0.000 0.444 16 P HA -0.028 nan 4.420 nan 0.000 0.245 16 P C 0.764 177.996 177.300 -0.114 0.000 1.203 16 P CA 0.605 63.583 63.100 -0.203 0.000 0.792 16 P CB 0.278 31.862 31.700 -0.193 0.000 0.997 17 H N 1.492 120.629 119.070 0.111 0.000 2.321 17 H HA -0.059 4.499 4.556 0.004 0.000 0.295 17 H C 1.048 176.544 175.328 0.281 0.000 1.102 17 H CA 1.066 57.218 56.048 0.174 0.000 1.266 17 H CB -0.493 29.319 29.762 0.084 0.000 1.363 17 H HN 0.259 nan 8.280 nan 0.000 0.492 18 I N 2.527 123.283 120.570 0.309 0.000 2.476 18 I HA 0.069 4.242 4.170 0.005 0.000 0.281 18 I C -0.165 176.077 176.117 0.207 0.000 1.040 18 I CA -1.021 60.478 61.300 0.331 0.000 1.094 18 I CB 1.461 39.669 38.000 0.346 0.000 1.219 18 I HN 0.085 nan 8.210 nan 0.000 0.450 19 N N 4.896 123.694 118.700 0.163 0.000 2.267 19 N HA 0.037 4.780 4.740 0.005 0.000 0.226 19 N C 1.100 176.684 175.510 0.122 0.000 1.314 19 N CA 0.426 53.535 53.050 0.100 0.000 0.887 19 N CB 0.775 39.294 38.487 0.052 0.000 1.120 19 N HN 0.640 nan 8.380 nan 0.000 0.440 20 A N -0.298 122.581 122.820 0.098 0.000 1.930 20 A HA -0.215 4.109 4.320 0.005 0.000 0.217 20 A C 2.107 179.736 177.584 0.076 0.000 1.175 20 A CA 1.592 53.700 52.037 0.119 0.000 0.627 20 A CB -1.020 18.047 19.000 0.113 0.000 0.815 20 A HN 0.875 nan 8.150 nan 0.000 0.443 21 Q N -0.471 119.360 119.800 0.051 0.000 2.124 21 Q HA -0.155 4.188 4.340 0.005 0.000 0.202 21 Q C 1.831 177.853 176.000 0.036 0.000 0.977 21 Q CA 1.483 57.297 55.803 0.017 0.000 0.850 21 Q CB -0.157 28.595 28.738 0.022 0.000 0.901 21 Q HN 0.609 nan 8.270 nan 0.000 0.429 22 I N 0.420 121.051 120.570 0.101 0.000 2.133 22 I HA -0.269 3.904 4.170 0.005 0.000 0.238 22 I C 2.328 178.583 176.117 0.230 0.000 1.074 22 I CA 1.144 62.543 61.300 0.166 0.000 1.342 22 I CB -1.171 36.965 38.000 0.226 0.000 1.053 22 I HN 0.371 nan 8.210 nan 0.000 0.404 23 M N 0.180 119.925 119.600 0.241 0.000 2.106 23 M HA -0.259 4.224 4.480 0.005 0.000 0.259 23 M C 2.262 178.583 176.300 0.035 0.000 1.068 23 M CA 1.684 57.145 55.300 0.270 0.000 1.100 23 M CB -1.482 31.307 32.600 0.315 0.000 1.351 23 M HN 0.368 nan 8.290 nan 0.000 0.404 24 Q N 0.215 119.827 119.800 -0.313 0.000 2.046 24 Q HA -0.118 4.226 4.340 0.005 0.000 0.200 24 Q C 2.183 177.969 176.000 -0.358 0.000 0.975 24 Q CA 1.259 56.494 55.803 -0.947 0.000 0.836 24 Q CB 0.021 28.219 28.738 -0.899 0.000 0.896 24 Q HN 0.485 nan 8.270 nan 0.000 0.428 25 L N -0.763 120.393 121.223 -0.110 0.000 2.027 25 L HA -0.210 4.133 4.340 0.005 0.000 0.206 25 L C 2.524 179.517 176.870 0.205 0.000 1.074 25 L CA 1.641 56.487 54.840 0.010 0.000 0.745 25 L CB -0.684 41.410 42.059 0.060 0.000 0.898 25 L HN 0.440 nan 8.230 nan 0.000 0.433 26 H N -1.421 117.771 119.070 0.204 0.000 2.319 26 H HA -0.284 4.275 4.556 0.005 0.000 0.297 26 H C 2.431 178.017 175.328 0.430 0.000 1.097 26 H CA 1.963 58.208 56.048 0.328 0.000 1.285 26 H CB 0.247 30.306 29.762 0.495 0.000 1.368 26 H HN 0.352 nan 8.280 nan 0.000 0.495 27 H N -0.265 118.961 119.070 0.260 0.000 2.317 27 H HA -0.056 4.504 4.556 0.007 0.000 0.304 27 H C 2.546 177.936 175.328 0.104 0.000 1.067 27 H CA 2.050 58.145 56.048 0.078 0.000 1.352 27 H CB -0.330 29.216 29.762 -0.361 0.000 1.398 27 H HN 0.300 nan 8.280 nan 0.000 0.510 28 S N -0.356 115.229 115.700 -0.191 0.000 2.406 28 S HA -0.026 4.447 4.470 0.005 0.000 0.228 28 S C 1.671 176.155 174.600 -0.193 0.000 1.020 28 S CA 0.624 58.673 58.200 -0.251 0.000 0.965 28 S CB 0.122 63.257 63.200 -0.109 0.000 0.798 28 S HN 0.247 nan 8.310 nan 0.000 0.488 29 K N 0.729 121.037 120.400 -0.153 0.000 2.214 29 K HA 0.259 4.583 4.320 0.005 0.000 0.210 29 K C 2.218 178.629 176.600 -0.315 0.000 1.036 29 K CA 0.944 57.088 56.287 -0.238 0.000 0.958 29 K CB -1.176 31.142 32.500 -0.302 0.000 0.973 29 K HN 0.445 nan 8.250 nan 0.000 0.466 30 H N 0.507 119.423 119.070 -0.256 0.000 2.267 30 H HA -0.139 4.420 4.556 0.005 0.000 0.297 30 H C 2.261 177.230 175.328 -0.599 0.000 1.080 30 H CA 1.865 57.619 56.048 -0.489 0.000 1.278 30 H CB -0.255 29.211 29.762 -0.493 0.000 1.365 30 H HN 0.270 nan 8.280 nan 0.000 0.489 31 H N 1.004 119.967 119.070 -0.178 0.000 2.353 31 H HA -0.016 4.543 4.556 0.005 0.000 0.300 31 H C 2.172 177.474 175.328 -0.044 0.000 1.090 31 H CA 1.421 57.459 56.048 -0.016 0.000 1.327 31 H CB -0.318 29.634 29.762 0.318 0.000 1.383 31 H HN 0.360 nan 8.280 nan 0.000 0.508 32 A N 0.602 123.386 122.820 -0.059 0.000 1.972 32 A HA -0.025 4.298 4.320 0.005 0.000 0.219 32 A C 2.694 180.213 177.584 -0.108 0.000 1.169 32 A CA 1.677 53.633 52.037 -0.135 0.000 0.635 32 A CB -1.011 17.881 19.000 -0.181 0.000 0.810 32 A HN 0.539 nan 8.150 nan 0.000 0.446 33 A N -1.004 121.695 122.820 -0.202 0.000 1.930 33 A HA 0.012 4.336 4.320 0.005 0.000 0.217 33 A C 2.005 179.540 177.584 -0.081 0.000 1.175 33 A CA 1.253 53.170 52.037 -0.200 0.000 0.627 33 A CB -0.737 18.062 19.000 -0.335 0.000 0.815 33 A HN 0.538 nan 8.150 nan 0.000 0.443 34 F N -0.327 119.631 119.950 0.013 0.000 2.113 34 F HA -0.171 4.359 4.527 0.005 0.000 0.297 34 F C 2.437 178.229 175.800 -0.013 0.000 1.103 34 F CA 1.046 59.052 58.000 0.010 0.000 1.248 34 F CB -0.293 38.712 39.000 0.007 0.000 0.999 34 F HN 0.035 nan 8.300 nan 0.000 0.475 35 V N 0.214 120.223 119.914 0.157 0.000 2.295 35 V HA -0.325 3.799 4.120 0.005 0.000 0.246 35 V C 2.257 178.346 176.094 -0.009 0.000 1.049 35 V CA 2.015 64.284 62.300 -0.051 0.000 1.024 35 V CB -0.741 31.012 31.823 -0.117 0.000 0.648 35 V HN 0.411 nan 8.190 nan 0.000 0.447 36 N N 0.921 119.624 118.700 0.004 0.000 2.036 36 N HA -0.211 4.533 4.740 0.005 0.000 0.195 36 N C 1.637 177.172 175.510 0.042 0.000 1.037 36 N CA 2.375 55.431 53.050 0.010 0.000 0.855 36 N CB -0.404 38.078 38.487 -0.010 0.000 1.033 36 N HN 0.665 nan 8.380 nan 0.000 0.423 37 N N 0.094 118.837 118.700 0.072 0.000 2.331 37 N HA -0.109 4.634 4.740 0.005 0.000 0.180 37 N C 1.642 177.218 175.510 0.110 0.000 1.019 37 N CA 0.241 53.354 53.050 0.105 0.000 0.881 37 N CB 0.007 38.590 38.487 0.159 0.000 0.972 37 N HN 0.131 nan 8.380 nan 0.000 0.435 38 L N 1.647 122.924 121.223 0.089 0.000 2.027 38 L HA -0.053 4.291 4.340 0.005 0.000 0.206 38 L C 1.507 178.430 176.870 0.088 0.000 1.074 38 L CA 1.723 56.595 54.840 0.053 0.000 0.745 38 L CB -0.725 41.289 42.059 -0.074 0.000 0.898 38 L HN 0.109 nan 8.230 nan 0.000 0.433 39 N N -0.332 118.429 118.700 0.101 0.000 2.149 39 N HA -0.154 4.590 4.740 0.005 0.000 0.188 39 N C 1.877 177.442 175.510 0.091 0.000 1.019 39 N CA 1.725 54.849 53.050 0.123 0.000 0.857 39 N CB -0.446 38.092 38.487 0.085 0.000 0.997 39 N HN 0.328 nan 8.380 nan 0.000 0.426 40 V N 1.118 121.078 119.914 0.078 0.000 2.307 40 V HA -0.176 3.947 4.120 0.005 0.000 0.245 40 V C 2.222 178.369 176.094 0.088 0.000 1.045 40 V CA 1.794 64.136 62.300 0.071 0.000 1.024 40 V CB -1.031 30.829 31.823 0.063 0.000 0.651 40 V HN 0.325 nan 8.190 nan 0.000 0.449 41 T N -0.335 114.281 114.554 0.104 0.000 2.746 41 T HA -0.215 4.138 4.350 0.005 0.000 0.267 41 T C 1.795 176.588 174.700 0.154 0.000 1.039 41 T CA 1.681 63.857 62.100 0.127 0.000 1.142 41 T CB -0.266 68.682 68.868 0.133 0.000 0.866 41 T HN 0.579 nan 8.240 nan 0.000 0.444 42 E N 0.864 121.145 120.200 0.135 0.000 2.110 42 E HA -0.137 4.216 4.350 0.005 0.000 0.193 42 E C 2.380 179.066 176.600 0.144 0.000 0.988 42 E CA 0.928 57.411 56.400 0.139 0.000 0.804 42 E CB -0.075 29.701 29.700 0.127 0.000 0.745 42 E HN 0.598 nan 8.360 nan 0.000 0.458 43 E N 0.754 121.019 120.200 0.109 0.000 2.106 43 E HA -0.172 4.181 4.350 0.005 0.000 0.192 43 E C 1.928 178.582 176.600 0.090 0.000 0.984 43 E CA 0.907 57.358 56.400 0.085 0.000 0.806 43 E CB 0.041 29.777 29.700 0.060 0.000 0.750 43 E HN 0.178 nan 8.360 nan 0.000 0.458 44 K N -0.119 120.339 120.400 0.098 0.000 2.155 44 K HA -0.143 4.180 4.320 0.005 0.000 0.203 44 K C 1.986 178.632 176.600 0.077 0.000 1.052 44 K CA 0.874 57.205 56.287 0.072 0.000 0.948 44 K CB -0.150 32.389 32.500 0.066 0.000 0.728 44 K HN 0.122 nan 8.250 nan 0.000 0.448 45 Y N 2.112 122.432 120.300 0.034 0.000 2.263 45 Y HA -0.217 4.337 4.550 0.005 0.000 0.292 45 Y C 2.598 178.514 175.900 0.027 0.000 1.130 45 Y CA 1.429 59.548 58.100 0.032 0.000 1.179 45 Y CB -0.061 38.422 38.460 0.038 0.000 0.998 45 Y HN 0.021 nan 8.280 nan 0.000 0.532 46 Q N 0.802 120.749 119.800 0.244 0.000 2.096 46 Q HA -0.209 4.134 4.340 0.005 0.000 0.204 46 Q C 1.898 177.945 176.000 0.079 0.000 0.982 46 Q CA 2.363 58.261 55.803 0.158 0.000 0.850 46 Q CB -0.208 28.595 28.738 0.108 0.000 0.901 46 Q HN 0.609 nan 8.270 nan 0.000 0.422 47 E N -0.476 119.752 120.200 0.047 0.000 2.051 47 E HA -0.166 4.187 4.350 0.005 0.000 0.192 47 E C 1.933 178.520 176.600 -0.022 0.000 0.991 47 E CA 0.989 57.397 56.400 0.012 0.000 0.799 47 E CB -0.289 29.416 29.700 0.008 0.000 0.748 47 E HN 0.489 nan 8.360 nan 0.000 0.449 48 A N 1.176 123.953 122.820 -0.071 0.000 1.972 48 A HA -0.145 4.178 4.320 0.005 0.000 0.219 48 A C 2.140 179.650 177.584 -0.123 0.000 1.169 48 A CA 0.872 52.828 52.037 -0.134 0.000 0.635 48 A CB -0.406 18.438 19.000 -0.260 0.000 0.810 48 A HN 0.182 nan 8.150 nan 0.000 0.446 49 L N -0.642 120.529 121.223 -0.086 0.000 2.201 49 L HA 0.008 4.351 4.340 0.005 0.000 0.212 49 L C 2.575 179.452 176.870 0.012 0.000 1.105 49 L CA 1.786 56.623 54.840 -0.004 0.000 0.775 49 L CB -0.544 41.593 42.059 0.130 0.000 0.913 49 L HN 0.343 nan 8.230 nan 0.000 0.440 50 A N -1.079 121.747 122.820 0.009 0.000 1.935 50 A HA -0.101 4.222 4.320 0.005 0.000 0.214 50 A C 2.154 179.737 177.584 -0.002 0.000 1.178 50 A CA 1.057 53.100 52.037 0.010 0.000 0.640 50 A CB -0.292 18.717 19.000 0.014 0.000 0.825 50 A HN 0.420 nan 8.150 nan 0.000 0.447 51 K N -0.848 119.543 120.400 -0.014 0.000 2.525 51 K HA 0.178 4.501 4.320 0.005 0.000 0.192 51 K C 0.965 177.554 176.600 -0.020 0.000 1.029 51 K CA 0.436 56.713 56.287 -0.017 0.000 1.029 51 K CB -0.110 32.376 32.500 -0.023 0.000 0.814 51 K HN 0.613 nan 8.250 nan 0.000 0.503 52 G N 2.813 111.599 108.800 -0.022 0.000 2.198 52 G HA2 -0.256 3.708 3.960 0.005 0.000 0.260 52 G HA3 -0.256 3.708 3.960 0.005 0.000 0.260 52 G C -0.467 174.414 174.900 -0.033 0.000 1.025 52 G CA 0.366 45.454 45.100 -0.020 0.000 0.769 52 G HN 0.385 nan 8.290 nan 0.000 0.507 53 D N 0.259 120.627 120.400 -0.053 0.000 2.453 53 D HA 0.452 5.096 4.640 0.005 0.000 0.223 53 D C 1.585 177.834 176.300 -0.085 0.000 1.183 53 D CA -0.142 53.821 54.000 -0.061 0.000 0.933 53 D CB 0.852 41.613 40.800 -0.066 0.000 1.038 53 D HN 0.018 nan 8.370 nan 0.000 0.513 54 V N 3.125 123.005 119.914 -0.056 0.000 2.358 54 V HA -0.195 3.928 4.120 0.005 0.000 0.246 54 V C 2.416 178.479 176.094 -0.052 0.000 1.047 54 V CA 1.679 63.949 62.300 -0.051 0.000 1.035 54 V CB -0.586 31.226 31.823 -0.019 0.000 0.658 54 V HN 0.544 nan 8.190 nan 0.000 0.452 55 T N 0.444 114.974 114.554 -0.041 0.000 2.759 55 T HA -0.168 4.185 4.350 0.005 0.000 0.269 55 T C 2.004 176.677 174.700 -0.045 0.000 1.042 55 T CA 1.697 63.778 62.100 -0.031 0.000 1.140 55 T CB -0.323 68.532 68.868 -0.023 0.000 0.864 55 T HN 0.579 nan 8.240 nan 0.000 0.455 56 A N 0.835 123.611 122.820 -0.072 0.000 1.929 56 A HA -0.054 4.269 4.320 0.005 0.000 0.216 56 A C 2.259 179.754 177.584 -0.148 0.000 1.176 56 A CA 1.151 53.134 52.037 -0.090 0.000 0.628 56 A CB -0.512 18.430 19.000 -0.097 0.000 0.816 56 A HN 0.485 nan 8.150 nan 0.000 0.444 57 Q N -0.321 119.337 119.800 -0.236 0.000 2.002 57 Q HA -0.175 4.168 4.340 0.005 0.000 0.204 57 Q C 2.042 177.990 176.000 -0.086 0.000 0.988 57 Q CA 1.903 57.459 55.803 -0.412 0.000 0.843 57 Q CB -0.354 28.154 28.738 -0.382 0.000 0.908 57 Q HN 0.722 nan 8.270 nan 0.000 0.420 58 I N 0.470 121.029 120.570 -0.018 0.000 2.127 58 I HA -0.329 3.845 4.170 0.005 0.000 0.241 58 I C 2.381 178.526 176.117 0.046 0.000 1.075 58 I CA 1.114 62.439 61.300 0.043 0.000 1.334 58 I CB -0.455 37.561 38.000 0.026 0.000 1.040 58 I HN 0.216 nan 8.210 nan 0.000 0.405 59 A N 0.356 123.186 122.820 0.016 0.000 2.032 59 A HA -0.174 4.149 4.320 0.005 0.000 0.221 59 A C 2.187 179.799 177.584 0.046 0.000 1.165 59 A CA 1.530 53.580 52.037 0.023 0.000 0.645 59 A CB -0.778 18.225 19.000 0.005 0.000 0.807 59 A HN 0.471 nan 8.150 nan 0.000 0.453 60 L N -0.871 120.390 121.223 0.063 0.000 2.558 60 L HA -0.066 4.277 4.340 0.005 0.000 0.225 60 L C 2.477 179.448 176.870 0.170 0.000 1.128 60 L CA 0.219 55.130 54.840 0.118 0.000 0.868 60 L CB -0.242 41.902 42.059 0.142 0.000 1.006 60 L HN 0.465 nan 8.230 nan 0.000 0.454 61 Q N 0.306 120.203 119.800 0.161 0.000 2.096 61 Q HA -0.195 4.148 4.340 0.005 0.000 0.204 61 Q C -0.452 175.621 176.000 0.121 0.000 0.982 61 Q CA 1.504 57.397 55.803 0.150 0.000 0.850 61 Q CB -1.079 27.734 28.738 0.125 0.000 0.901 61 Q HN 0.453 nan 8.270 nan 0.000 0.422 62 P HA -0.142 nan 4.420 nan 0.000 0.216 62 P C 0.960 178.350 177.300 0.149 0.000 1.153 62 P CA 1.822 64.985 63.100 0.106 0.000 0.848 62 P CB -0.098 31.640 31.700 0.063 0.000 0.787 63 A N -0.218 122.685 122.820 0.139 0.000 1.933 63 A HA -0.151 4.172 4.320 0.005 0.000 0.218 63 A C 2.135 179.837 177.584 0.197 0.000 1.175 63 A CA 1.171 53.315 52.037 0.179 0.000 0.628 63 A CB -1.625 17.460 19.000 0.142 0.000 0.814 63 A HN 0.127 nan 8.150 nan 0.000 0.444 64 L N -0.192 121.121 121.223 0.151 0.000 2.027 64 L HA -0.119 4.224 4.340 0.005 0.000 0.206 64 L C 2.271 179.187 176.870 0.077 0.000 1.074 64 L CA 2.643 57.544 54.840 0.102 0.000 0.745 64 L CB -0.866 41.237 42.059 0.074 0.000 0.898 64 L HN 0.540 nan 8.230 nan 0.000 0.433 65 K N -0.964 119.495 120.400 0.097 0.000 2.057 65 K HA -0.254 4.069 4.320 0.005 0.000 0.206 65 K C 2.214 178.875 176.600 0.102 0.000 1.050 65 K CA 1.667 57.999 56.287 0.075 0.000 0.935 65 K CB -0.375 32.179 32.500 0.091 0.000 0.715 65 K HN 0.233 nan 8.250 nan 0.000 0.439 66 F N 1.604 121.571 119.950 0.029 0.000 2.113 66 F HA -0.158 4.373 4.527 0.006 0.000 0.297 66 F C 1.469 177.228 175.800 -0.067 0.000 1.103 66 F CA 2.015 60.038 58.000 0.037 0.000 1.248 66 F CB -0.080 39.000 39.000 0.134 0.000 0.999 66 F HN 0.150 nan 8.300 nan 0.000 0.475 67 N N -0.392 118.363 118.700 0.092 0.000 2.300 67 N HA 0.007 4.750 4.740 0.005 0.000 0.179 67 N C 1.972 177.396 175.510 -0.143 0.000 1.016 67 N CA 0.885 53.929 53.050 -0.011 0.000 0.876 67 N CB -0.526 38.082 38.487 0.201 0.000 0.979 67 N HN 0.373 nan 8.380 nan 0.000 0.432 68 G N 0.172 108.914 108.800 -0.097 0.000 2.394 68 G HA2 -0.125 3.838 3.960 0.005 0.000 0.214 68 G HA3 -0.125 3.838 3.960 0.005 0.000 0.214 68 G C 1.555 176.353 174.900 -0.169 0.000 1.176 68 G CA 0.770 45.805 45.100 -0.109 0.000 0.786 68 G HN 0.368 nan 8.290 nan 0.000 0.533 69 G N 0.847 109.515 108.800 -0.221 0.000 2.418 69 G HA2 0.057 4.020 3.960 0.005 0.000 0.217 69 G HA3 0.057 4.020 3.960 0.005 0.000 0.217 69 G C 1.781 176.421 174.900 -0.434 0.000 1.158 69 G CA 1.361 46.294 45.100 -0.278 0.000 0.771 69 G HN 0.573 nan 8.290 nan 0.000 0.545 70 G N -0.062 108.287 108.800 -0.751 0.000 2.440 70 G HA2 -0.281 3.682 3.960 0.005 0.000 0.218 70 G HA3 -0.281 3.682 3.960 0.005 0.000 0.218 70 G C 1.630 176.204 174.900 -0.543 0.000 1.154 70 G CA 1.444 45.779 45.100 -1.275 0.000 0.767 70 G HN 0.561 nan 8.290 nan 0.000 0.552 71 H N 0.594 119.447 119.070 -0.361 0.000 2.363 71 H HA 0.136 4.695 4.556 0.005 0.000 0.301 71 H C 2.471 177.778 175.328 -0.036 0.000 1.074 71 H CA 1.260 57.303 56.048 -0.009 0.000 1.354 71 H CB -0.200 29.561 29.762 -0.000 0.000 1.397 71 H HN 0.341 nan 8.280 nan 0.000 0.516 72 I N 0.181 120.607 120.570 -0.239 0.000 2.133 72 I HA -0.288 3.885 4.170 0.005 0.000 0.238 72 I C 2.093 178.058 176.117 -0.255 0.000 1.074 72 I CA 1.221 62.357 61.300 -0.274 0.000 1.342 72 I CB -0.351 37.512 38.000 -0.228 0.000 1.053 72 I HN 0.299 nan 8.210 nan 0.000 0.404 73 N N 0.486 119.000 118.700 -0.311 0.000 2.061 73 N HA -0.230 4.513 4.740 0.005 0.000 0.193 73 N C 1.848 177.127 175.510 -0.385 0.000 1.030 73 N CA 1.815 54.634 53.050 -0.385 0.000 0.856 73 N CB -0.759 37.216 38.487 -0.854 0.000 1.023 73 N HN 0.480 nan 8.380 nan 0.000 0.424 74 H N 0.047 118.835 119.070 -0.470 0.000 2.428 74 H HA 0.169 4.728 4.556 0.005 0.000 0.296 74 H C 2.188 177.089 175.328 -0.711 0.000 1.062 74 H CA 1.137 56.738 56.048 -0.745 0.000 1.350 74 H CB -0.107 29.066 29.762 -0.982 0.000 1.403 74 H HN 0.103 nan 8.280 nan 0.000 0.533 75 S N 0.021 115.620 115.700 -0.168 0.000 2.370 75 S HA -0.132 4.341 4.470 0.005 0.000 0.226 75 S C 2.143 176.758 174.600 0.026 0.000 1.033 75 S CA 1.249 59.504 58.200 0.092 0.000 1.011 75 S CB -0.186 63.003 63.200 -0.018 0.000 0.852 75 S HN 0.317 nan 8.310 nan 0.000 0.457 76 I N 0.023 120.576 120.570 -0.029 0.000 2.286 76 I HA -0.133 4.040 4.170 0.005 0.000 0.245 76 I C 2.102 178.262 176.117 0.071 0.000 1.104 76 I CA 0.988 62.327 61.300 0.064 0.000 1.397 76 I CB -0.360 37.737 38.000 0.161 0.000 1.072 76 I HN 0.204 nan 8.210 nan 0.000 0.417 77 F N 1.278 121.075 119.950 -0.255 0.000 2.095 77 F HA -0.240 4.292 4.527 0.008 0.000 0.298 77 F C 2.131 177.863 175.800 -0.113 0.000 1.104 77 F CA 1.439 59.252 58.000 -0.311 0.000 1.232 77 F CB -0.679 37.962 39.000 -0.599 0.000 0.987 77 F HN 0.047 nan 8.300 nan 0.000 0.475 78 W N 0.091 121.448 121.300 0.094 0.000 2.338 78 W HA -0.264 4.400 4.660 0.006 0.000 0.304 78 W C 2.728 179.252 176.519 0.008 0.000 1.212 78 W CA 1.333 58.691 57.345 0.022 0.000 1.264 78 W CB -1.268 28.210 29.460 0.029 0.000 1.142 78 W HN 0.110 nan 8.180 nan 0.000 0.512 79 T N -2.415 112.261 114.554 0.204 0.000 2.995 79 T HA -0.108 4.245 4.350 0.005 0.000 0.269 79 T C 1.136 175.870 174.700 0.056 0.000 1.091 79 T CA 1.374 63.550 62.100 0.127 0.000 1.128 79 T CB -0.772 68.158 68.868 0.103 0.000 0.891 79 T HN 0.255 nan 8.240 nan 0.000 0.492 80 N N 0.438 119.124 118.700 -0.025 0.000 2.550 80 N HA 0.218 4.961 4.740 0.005 0.000 0.186 80 N C -0.179 175.194 175.510 -0.228 0.000 1.110 80 N CA 0.073 53.046 53.050 -0.128 0.000 0.912 80 N CB -0.099 38.297 38.487 -0.152 0.000 0.968 80 N HN 0.455 nan 8.380 nan 0.000 0.448 81 L N -0.968 120.165 121.223 -0.150 0.000 2.319 81 L HA 0.601 4.945 4.340 0.005 0.000 0.267 81 L C -0.236 176.601 176.870 -0.055 0.000 1.011 81 L CA -0.800 53.929 54.840 -0.184 0.000 0.818 81 L CB 2.055 43.961 42.059 -0.254 0.000 1.316 81 L HN -0.252 nan 8.230 nan 0.000 0.432 82 S N -0.099 115.491 115.700 -0.184 0.000 2.579 82 S HA 0.352 4.825 4.470 0.005 0.000 0.290 82 S C -2.399 172.099 174.600 -0.170 0.000 1.123 82 S CA -0.734 57.386 58.200 -0.134 0.000 0.894 82 S CB 1.846 65.044 63.200 -0.003 0.000 1.095 82 S HN 0.440 nan 8.310 nan 0.000 0.450 83 P HA -0.063 nan 4.420 nan 0.000 0.222 83 P C 0.499 177.789 177.300 -0.017 0.000 1.147 83 P CA 1.161 64.204 63.100 -0.094 0.000 0.790 83 P CB -0.263 31.392 31.700 -0.075 0.000 0.780 84 N N -0.439 118.259 118.700 -0.004 0.000 2.422 84 N HA 0.057 4.800 4.740 0.005 0.000 0.181 84 N C 1.482 177.012 175.510 0.034 0.000 1.080 84 N CA -0.147 52.918 53.050 0.025 0.000 0.893 84 N CB -0.127 38.381 38.487 0.035 0.000 0.973 84 N HN 0.120 nan 8.380 nan 0.000 0.456 85 G N 0.579 109.383 108.800 0.005 0.000 2.504 85 G HA2 0.347 4.311 3.960 0.005 0.000 0.291 85 G HA3 0.347 4.311 3.960 0.005 0.000 0.291 85 G C 0.540 175.475 174.900 0.058 0.000 1.345 85 G CA 0.302 45.406 45.100 0.007 0.000 1.090 85 G HN 0.382 nan 8.290 nan 0.000 0.591 86 G N -3.213 105.645 108.800 0.096 0.000 2.661 86 G HA2 0.552 4.515 3.960 0.005 0.000 0.685 86 G HA3 0.552 4.515 3.960 0.005 0.000 0.685 86 G C 0.747 175.852 174.900 0.341 0.000 1.298 86 G CA 0.376 45.596 45.100 0.199 0.000 0.855 86 G HN 2.906 nan 8.290 nan 0.000 0.560 87 G N -0.705 108.269 108.800 0.289 0.000 2.632 87 G HA2 0.242 4.205 3.960 0.005 0.000 0.224 87 G HA3 0.242 4.205 3.960 0.005 0.000 0.224 87 G C -0.218 174.662 174.900 -0.034 0.000 1.341 87 G CA 0.741 45.914 45.100 0.122 0.000 0.880 87 G HN 1.509 nan 8.290 nan 0.000 0.566 88 E N 1.306 121.217 120.200 -0.482 0.000 2.221 88 E HA 0.559 4.912 4.350 0.005 0.000 0.268 88 E C -2.097 173.918 176.600 -0.975 0.000 0.933 88 E CA -1.575 54.099 56.400 -1.211 0.000 0.809 88 E CB 2.347 31.279 29.700 -1.279 0.000 1.190 88 E HN 0.495 nan 8.360 nan 0.000 0.406 89 P HA 0.153 nan 4.420 nan 0.000 0.274 89 P C -0.993 176.074 177.300 -0.389 0.000 1.256 89 P CA -0.259 62.467 63.100 -0.623 0.000 0.795 89 P CB 1.173 32.509 31.700 -0.607 0.000 1.038 90 K N -0.751 119.529 120.400 -0.200 0.000 2.378 90 K HA 0.604 4.927 4.320 0.005 0.000 0.244 90 K C 0.402 176.946 176.600 -0.094 0.000 1.039 90 K CA -0.445 55.755 56.287 -0.144 0.000 0.863 90 K CB 1.157 33.603 32.500 -0.090 0.000 1.326 90 K HN 0.781 nan 8.250 nan 0.000 0.460 91 G N 1.018 109.777 108.800 -0.068 0.000 2.564 91 G HA2 -0.349 3.615 3.960 0.005 0.000 0.273 91 G HA3 -0.349 3.615 3.960 0.005 0.000 0.273 91 G C 0.714 175.594 174.900 -0.033 0.000 1.242 91 G CA 0.562 45.642 45.100 -0.032 0.000 0.951 91 G HN 0.753 nan 8.290 nan 0.000 0.564 92 E N -0.429 119.783 120.200 0.020 0.000 2.097 92 E HA -0.141 4.212 4.350 0.005 0.000 0.196 92 E C 2.636 179.179 176.600 -0.094 0.000 1.000 92 E CA 1.269 57.707 56.400 0.063 0.000 0.804 92 E CB -0.076 29.765 29.700 0.236 0.000 0.740 92 E HN 0.407 nan 8.360 nan 0.000 0.454 93 L N 0.701 121.781 121.223 -0.239 0.000 1.976 93 L HA -0.215 4.128 4.340 0.005 0.000 0.209 93 L C 2.590 179.254 176.870 -0.343 0.000 1.071 93 L CA 1.026 55.539 54.840 -0.546 0.000 0.746 93 L CB -0.268 41.584 42.059 -0.346 0.000 0.890 93 L HN 0.221 nan 8.230 nan 0.000 0.432 94 L N 0.356 121.432 121.223 -0.244 0.000 2.043 94 L HA -0.293 4.050 4.340 0.005 0.000 0.212 94 L C 2.425 179.221 176.870 -0.122 0.000 1.075 94 L CA 2.257 56.974 54.840 -0.205 0.000 0.752 94 L CB -0.720 41.211 42.059 -0.214 0.000 0.891 94 L HN 0.388 nan 8.230 nan 0.000 0.432 95 E N -0.628 119.514 120.200 -0.096 0.000 2.051 95 E HA -0.243 4.110 4.350 0.005 0.000 0.192 95 E C 2.081 178.665 176.600 -0.026 0.000 0.991 95 E CA 1.262 57.637 56.400 -0.042 0.000 0.799 95 E CB -0.248 29.445 29.700 -0.012 0.000 0.748 95 E HN 0.619 nan 8.360 nan 0.000 0.449 96 A N 1.330 124.119 122.820 -0.052 0.000 1.902 96 A HA -0.157 4.167 4.320 0.005 0.000 0.217 96 A C 2.153 179.730 177.584 -0.011 0.000 1.181 96 A CA 1.262 53.297 52.037 -0.003 0.000 0.623 96 A CB -0.513 18.472 19.000 -0.025 0.000 0.818 96 A HN 0.347 nan 8.150 nan 0.000 0.443 97 I N 0.126 120.666 120.570 -0.050 0.000 2.163 97 I HA -0.255 3.918 4.170 0.005 0.000 0.243 97 I C 2.249 178.442 176.117 0.126 0.000 1.085 97 I CA 1.817 63.147 61.300 0.050 0.000 1.347 97 I CB -1.232 36.715 38.000 -0.088 0.000 1.044 97 I HN 0.396 nan 8.210 nan 0.000 0.408 98 K N 0.135 120.566 120.400 0.052 0.000 2.057 98 K HA -0.168 4.155 4.320 0.005 0.000 0.206 98 K C 2.242 178.857 176.600 0.024 0.000 1.050 98 K CA 0.987 57.305 56.287 0.053 0.000 0.935 98 K CB -0.227 32.286 32.500 0.022 0.000 0.715 98 K HN 0.205 nan 8.250 nan 0.000 0.439 99 R N 1.007 121.507 120.500 0.001 0.000 2.120 99 R HA -0.153 4.190 4.340 0.005 0.000 0.234 99 R C 0.841 177.085 176.300 -0.092 0.000 1.123 99 R CA 1.798 57.885 56.100 -0.022 0.000 0.975 99 R CB 0.099 30.401 30.300 0.004 0.000 0.866 99 R HN 0.193 nan 8.270 nan 0.000 0.446 100 D N -1.234 119.055 120.400 -0.185 0.000 2.324 100 D HA -0.006 4.637 4.640 0.005 0.000 0.212 100 D C 1.007 176.916 176.300 -0.652 0.000 0.984 100 D CA 0.807 54.515 54.000 -0.486 0.000 0.885 100 D CB 0.153 40.514 40.800 -0.732 0.000 0.996 100 D HN 0.242 nan 8.370 nan 0.000 0.505 101 F N -0.348 119.598 119.950 -0.006 0.000 2.706 101 F HA 0.355 4.885 4.527 0.005 0.000 0.308 101 F C 1.873 177.682 175.800 0.015 0.000 1.095 101 F CA 0.193 58.207 58.000 0.023 0.000 1.244 101 F CB 1.218 40.278 39.000 0.099 0.000 1.063 101 F HN 0.059 nan 8.300 nan 0.000 0.582 102 G N 0.545 109.417 108.800 0.121 0.000 4.024 102 G HA2 -0.227 3.736 3.960 0.005 0.000 0.206 102 G HA3 -0.227 3.736 3.960 0.005 0.000 0.206 102 G C 0.222 175.173 174.900 0.085 0.000 1.608 102 G CA -0.000 45.146 45.100 0.078 0.000 1.221 102 G HN 0.636 nan 8.290 nan 0.000 0.623 103 S N -0.609 115.158 115.700 0.111 0.000 2.627 103 S HA 0.685 5.158 4.470 0.005 0.000 0.283 103 S C 0.479 175.165 174.600 0.144 0.000 1.127 103 S CA 0.406 58.668 58.200 0.103 0.000 0.863 103 S CB 1.917 65.155 63.200 0.063 0.000 1.121 103 S HN 1.367 nan 8.310 nan 0.000 0.479 104 F N 1.731 121.679 119.950 -0.005 0.000 2.126 104 F HA -0.104 4.426 4.527 0.006 0.000 0.299 104 F C 1.720 177.516 175.800 -0.007 0.000 1.096 104 F CA 2.203 60.201 58.000 -0.003 0.000 1.255 104 F CB -0.403 38.529 39.000 -0.113 0.000 0.997 104 F HN 0.702 nan 8.300 nan 0.000 0.479 105 D N 0.366 120.733 120.400 -0.054 0.000 2.117 105 D HA -0.176 4.467 4.640 0.005 0.000 0.197 105 D C 2.143 178.285 176.300 -0.263 0.000 0.987 105 D CA 1.392 55.265 54.000 -0.212 0.000 0.829 105 D CB -0.313 40.440 40.800 -0.077 0.000 0.961 105 D HN 0.396 nan 8.370 nan 0.000 0.460 106 K N 0.104 120.431 120.400 -0.121 0.000 2.097 106 K HA -0.104 4.220 4.320 0.005 0.000 0.205 106 K C 2.073 178.581 176.600 -0.154 0.000 1.050 106 K CA 0.388 56.618 56.287 -0.094 0.000 0.938 106 K CB -0.236 32.273 32.500 0.015 0.000 0.718 106 K HN 0.090 nan 8.250 nan 0.000 0.442 107 F N 2.734 122.508 119.950 -0.293 0.000 2.095 107 F HA -0.224 4.306 4.527 0.004 0.000 0.298 107 F C 1.755 177.242 175.800 -0.522 0.000 1.104 107 F CA 1.585 59.275 58.000 -0.517 0.000 1.232 107 F CB -0.240 38.426 39.000 -0.556 0.000 0.987 107 F HN -0.184 nan 8.300 nan 0.000 0.475 108 K N 0.285 119.963 120.400 -1.205 0.000 2.044 108 K HA -0.224 4.099 4.320 0.005 0.000 0.210 108 K C 2.060 178.231 176.600 -0.716 0.000 1.049 108 K CA 2.157 57.641 56.287 -1.337 0.000 0.927 108 K CB -0.395 31.248 32.500 -1.429 0.000 0.713 108 K HN 0.460 nan 8.250 nan 0.000 0.443 109 E N 0.669 120.575 120.200 -0.490 0.000 2.118 109 E HA -0.203 4.150 4.350 0.005 0.000 0.195 109 E C 1.944 178.410 176.600 -0.224 0.000 0.992 109 E CA 1.259 57.490 56.400 -0.281 0.000 0.804 109 E CB 0.030 29.613 29.700 -0.195 0.000 0.741 109 E HN 0.282 nan 8.360 nan 0.000 0.458 110 K N 0.458 120.702 120.400 -0.260 0.000 2.025 110 K HA -0.135 4.188 4.320 0.005 0.000 0.207 110 K C 2.198 178.690 176.600 -0.179 0.000 1.049 110 K CA 0.793 56.978 56.287 -0.169 0.000 0.933 110 K CB -0.186 32.243 32.500 -0.119 0.000 0.714 110 K HN 0.018 nan 8.250 nan 0.000 0.438 111 L N 1.442 122.469 121.223 -0.327 0.000 2.093 111 L HA -0.121 4.222 4.340 0.005 0.000 0.208 111 L C 1.920 178.733 176.870 -0.094 0.000 1.085 111 L CA 1.908 56.629 54.840 -0.198 0.000 0.755 111 L CB -0.685 41.198 42.059 -0.294 0.000 0.904 111 L HN 0.108 nan 8.230 nan 0.000 0.435 112 T N -0.225 114.287 114.554 -0.069 0.000 2.777 112 T HA -0.099 4.254 4.350 0.005 0.000 0.266 112 T C 1.906 176.570 174.700 -0.060 0.000 1.040 112 T CA 1.255 63.343 62.100 -0.021 0.000 1.141 112 T CB -0.420 68.454 68.868 0.010 0.000 0.868 112 T HN 0.513 nan 8.240 nan 0.000 0.444 113 A N 1.471 124.250 122.820 -0.069 0.000 1.898 113 A HA 0.205 4.529 4.320 0.005 0.000 0.216 113 A C 2.646 180.209 177.584 -0.035 0.000 1.181 113 A CA 1.729 53.736 52.037 -0.051 0.000 0.620 113 A CB -1.106 17.866 19.000 -0.046 0.000 0.819 113 A HN 0.490 nan 8.150 nan 0.000 0.442 114 A N -0.585 122.219 122.820 -0.028 0.000 1.933 114 A HA -0.073 4.250 4.320 0.005 0.000 0.218 114 A C 2.420 179.996 177.584 -0.015 0.000 1.175 114 A CA 2.123 54.159 52.037 -0.000 0.000 0.628 114 A CB -0.736 18.281 19.000 0.029 0.000 0.814 114 A HN 0.450 nan 8.150 nan 0.000 0.444 115 S N -0.702 114.969 115.700 -0.049 0.000 2.387 115 S HA -0.066 4.407 4.470 0.005 0.000 0.226 115 S C 1.788 176.345 174.600 -0.072 0.000 1.026 115 S CA 1.251 59.404 58.200 -0.078 0.000 0.972 115 S CB -0.218 62.901 63.200 -0.134 0.000 0.814 115 S HN 0.333 nan 8.310 nan 0.000 0.477 116 V N 1.572 121.446 119.914 -0.067 0.000 2.667 116 V HA -0.022 4.101 4.120 0.005 0.000 0.252 116 V C 2.458 178.527 176.094 -0.041 0.000 1.065 116 V CA 1.597 63.860 62.300 -0.063 0.000 1.083 116 V CB -1.173 30.613 31.823 -0.061 0.000 0.692 116 V HN 0.573 nan 8.190 nan 0.000 0.468 117 G N -0.081 108.701 108.800 -0.030 0.000 2.559 117 G HA2 -0.069 3.894 3.960 0.005 0.000 0.216 117 G HA3 -0.069 3.894 3.960 0.005 0.000 0.216 117 G C 0.724 175.615 174.900 -0.015 0.000 1.126 117 G CA 0.167 45.257 45.100 -0.017 0.000 0.778 117 G HN 0.391 nan 8.290 nan 0.000 0.543 118 V N 1.399 121.300 119.914 -0.022 0.000 2.450 118 V HA 0.087 4.210 4.120 0.005 0.000 0.281 118 V C 0.076 176.145 176.094 -0.042 0.000 1.019 118 V CA 0.185 62.469 62.300 -0.027 0.000 1.062 118 V CB 0.819 32.621 31.823 -0.035 0.000 0.979 118 V HN 0.369 nan 8.190 nan 0.000 0.477 119 Q N 3.924 123.699 119.800 -0.042 0.000 2.303 119 Q HA 0.586 4.929 4.340 0.005 0.000 0.257 119 Q C 0.797 176.747 176.000 -0.085 0.000 0.941 119 Q CA 0.449 56.222 55.803 -0.050 0.000 0.931 119 Q CB 1.669 30.386 28.738 -0.034 0.000 1.215 119 Q HN 1.078 nan 8.270 nan 0.000 0.437 120 G N 2.019 110.751 108.800 -0.114 0.000 2.475 120 G HA2 -0.211 3.753 3.960 0.005 0.000 0.223 120 G HA3 -0.211 3.753 3.960 0.005 0.000 0.223 120 G C -0.592 174.126 174.900 -0.305 0.000 1.201 120 G CA -0.571 44.417 45.100 -0.186 0.000 0.962 120 G HN 0.535 nan 8.290 nan 0.000 0.586 121 S N 0.294 115.696 115.700 -0.497 0.000 2.617 121 S HA 0.874 5.347 4.470 0.005 0.000 0.283 121 S C 0.637 174.899 174.600 -0.563 0.000 1.189 121 S CA 0.793 58.429 58.200 -0.940 0.000 1.036 121 S CB 1.272 63.276 63.200 -1.993 0.000 1.014 121 S HN 2.330 nan 8.310 nan 0.000 0.522 122 G N 0.535 109.085 108.800 -0.416 0.000 2.327 122 G HA2 0.454 4.417 3.960 0.005 0.000 0.291 122 G HA3 0.454 4.417 3.960 0.005 0.000 0.291 122 G C -2.234 172.766 174.900 0.167 0.000 1.290 122 G CA -0.746 44.417 45.100 0.106 0.000 0.857 122 G HN 0.431 nan 8.290 nan 0.000 0.520 123 F N -0.294 119.685 119.950 0.047 0.000 2.603 123 F HA 0.748 5.278 4.527 0.005 0.000 0.317 123 F C 0.720 176.418 175.800 -0.170 0.000 1.066 123 F CA -0.058 57.850 58.000 -0.152 0.000 0.941 123 F CB 2.699 41.555 39.000 -0.239 0.000 1.291 123 F HN 0.767 nan 8.300 nan 0.000 0.472 124 G N 0.724 109.417 108.800 -0.180 0.000 2.416 124 G HA2 0.517 4.480 3.960 0.005 0.000 0.324 124 G HA3 0.517 4.480 3.960 0.005 0.000 0.324 124 G C -2.230 172.540 174.900 -0.217 0.000 1.194 124 G CA -0.434 44.607 45.100 -0.098 0.000 0.922 124 G HN 0.519 nan 8.290 nan 0.000 0.467 125 W N 1.429 122.799 121.300 0.116 0.000 2.819 125 W HA 0.543 5.206 4.660 0.005 0.000 0.337 125 W C -0.682 175.938 176.519 0.168 0.000 1.077 125 W CA -0.972 56.452 57.345 0.131 0.000 1.226 125 W CB 2.463 31.985 29.460 0.104 0.000 1.419 125 W HN 0.438 nan 8.180 nan 0.000 0.502 126 L N 3.441 124.965 121.223 0.503 0.000 2.280 126 L HA 0.916 5.259 4.340 0.005 0.000 0.287 126 L C -0.090 177.044 176.870 0.441 0.000 1.023 126 L CA -0.009 55.105 54.840 0.456 0.000 0.819 126 L CB 0.410 42.757 42.059 0.479 0.000 1.212 126 L HN 0.473 nan 8.230 nan 0.000 0.420 127 G N 3.245 112.276 108.800 0.384 0.000 3.042 127 G HA2 0.553 4.516 3.960 0.005 0.000 0.278 127 G HA3 0.553 4.516 3.960 0.005 0.000 0.278 127 G C -1.862 173.265 174.900 0.377 0.000 1.371 127 G CA -0.555 44.739 45.100 0.323 0.000 1.009 127 G HN 0.460 nan 8.290 nan 0.000 0.523 128 F N 0.875 120.930 119.950 0.173 0.000 2.507 128 F HA 0.499 5.029 4.527 0.006 0.000 0.325 128 F C -0.299 175.569 175.800 0.114 0.000 1.116 128 F CA -1.277 56.827 58.000 0.174 0.000 0.930 128 F CB 2.126 41.216 39.000 0.150 0.000 1.146 128 F HN 0.325 nan 8.300 nan 0.000 0.447 129 N N 6.110 124.508 118.700 -0.504 0.000 2.469 129 N HA 0.135 4.878 4.740 0.005 0.000 0.239 129 N C 0.653 175.855 175.510 -0.513 0.000 1.053 129 N CA 0.087 52.932 53.050 -0.341 0.000 0.937 129 N CB 0.924 39.277 38.487 -0.223 0.000 1.163 129 N HN 0.782 nan 8.380 nan 0.000 0.509 130 K N 1.988 122.318 120.400 -0.116 0.000 2.063 130 K HA -0.198 4.125 4.320 0.005 0.000 0.208 130 K C 1.384 177.948 176.600 -0.059 0.000 1.048 130 K CA 1.223 57.548 56.287 0.063 0.000 0.928 130 K CB 0.192 32.764 32.500 0.119 0.000 0.713 130 K HN 0.625 nan 8.250 nan 0.000 0.442 131 E N 0.809 120.948 120.200 -0.103 0.000 2.051 131 E HA -0.195 4.159 4.350 0.005 0.000 0.192 131 E C 1.853 178.339 176.600 -0.190 0.000 0.991 131 E CA 1.050 57.383 56.400 -0.112 0.000 0.799 131 E CB 0.240 29.884 29.700 -0.093 0.000 0.748 131 E HN 0.095 nan 8.360 nan 0.000 0.449 132 R N -0.783 119.516 120.500 -0.335 0.000 2.276 132 R HA 0.064 4.407 4.340 0.005 0.000 0.196 132 R C 1.318 177.264 176.300 -0.591 0.000 0.961 132 R CA 0.803 56.575 56.100 -0.547 0.000 1.024 132 R CB 0.134 29.873 30.300 -0.935 0.000 0.940 132 R HN 0.403 nan 8.270 nan 0.000 0.480 133 G N 2.249 110.771 108.800 -0.463 0.000 2.198 133 G HA2 -0.293 3.670 3.960 0.005 0.000 0.260 133 G HA3 -0.293 3.670 3.960 0.005 0.000 0.260 133 G C -0.006 174.742 174.900 -0.253 0.000 1.025 133 G CA 1.132 46.080 45.100 -0.254 0.000 0.769 133 G HN 0.714 nan 8.290 nan 0.000 0.507 134 H N -3.003 115.743 119.070 -0.539 0.000 2.990 134 H HA 0.710 5.270 4.556 0.005 0.000 0.343 134 H C 0.109 175.206 175.328 -0.386 0.000 1.270 134 H CA -1.577 54.284 56.048 -0.312 0.000 1.118 134 H CB 1.115 30.770 29.762 -0.179 0.000 1.861 134 H HN 0.109 nan 8.280 nan 0.000 0.544 135 L N 0.645 121.928 121.223 0.100 0.000 2.476 135 L HA 0.190 4.533 4.340 0.005 0.000 0.264 135 L C 0.072 176.989 176.870 0.078 0.000 1.224 135 L CA 0.243 55.197 54.840 0.190 0.000 0.821 135 L CB 0.586 42.842 42.059 0.328 0.000 1.101 135 L HN 0.659 nan 8.230 nan 0.000 0.488 136 Q N 1.030 121.012 119.800 0.303 0.000 2.378 136 Q HA 0.440 4.783 4.340 0.005 0.000 0.262 136 Q C -1.725 174.507 176.000 0.386 0.000 0.978 136 Q CA -0.469 55.499 55.803 0.276 0.000 0.918 136 Q CB 2.018 30.849 28.738 0.155 0.000 1.415 136 Q HN 0.503 nan 8.270 nan 0.000 0.409 137 I N 2.365 123.175 120.570 0.399 0.000 2.428 137 I HA 0.852 5.025 4.170 0.005 0.000 0.296 137 I C -0.179 176.080 176.117 0.236 0.000 0.985 137 I CA -0.434 61.056 61.300 0.316 0.000 1.260 137 I CB 1.725 39.878 38.000 0.254 0.000 1.389 137 I HN 0.745 nan 8.210 nan 0.000 0.484 138 A N 4.367 127.333 122.820 0.244 0.000 2.610 138 A HA 0.922 5.246 4.320 0.005 0.000 0.291 138 A C -1.585 176.149 177.584 0.249 0.000 1.086 138 A CA -0.579 51.581 52.037 0.206 0.000 0.677 138 A CB 1.654 20.758 19.000 0.174 0.000 1.278 138 A HN 0.769 nan 8.150 nan 0.000 0.414 139 A N -0.362 122.580 122.820 0.203 0.000 2.386 139 A HA 0.716 5.039 4.320 0.005 0.000 0.311 139 A C -0.640 177.077 177.584 0.221 0.000 1.068 139 A CA -0.421 51.748 52.037 0.220 0.000 0.743 139 A CB 0.899 19.976 19.000 0.128 0.000 1.258 139 A HN 1.475 nan 8.150 nan 0.000 0.429 140 C N 2.734 122.208 119.300 0.291 0.000 2.563 140 C HA 0.807 5.270 4.460 0.005 0.000 0.314 140 C C -2.439 172.685 174.990 0.223 0.000 1.199 140 C CA -0.986 58.173 59.018 0.235 0.000 1.564 140 C CB 1.753 29.647 27.740 0.256 0.000 2.173 140 C HN 0.764 nan 8.230 nan 0.000 0.485 141 P HA 0.265 nan 4.420 nan 0.000 0.282 141 P C -0.052 177.374 177.300 0.209 0.000 1.259 141 P CA 0.307 63.484 63.100 0.129 0.000 0.826 141 P CB 0.713 32.459 31.700 0.076 0.000 1.064 142 N N 0.955 119.760 118.700 0.175 0.000 1.150 142 N HA -0.238 4.505 4.740 0.005 0.000 0.130 142 N C 0.793 176.737 175.510 0.724 0.000 0.650 142 N CA 1.255 54.555 53.050 0.416 0.000 0.910 142 N CB -1.369 37.377 38.487 0.431 0.000 1.255 142 N HN 0.580 nan 8.380 nan 0.000 0.537 143 Q N 1.635 121.736 119.800 0.502 0.000 2.172 143 Q HA 0.218 4.561 4.340 0.005 0.000 0.217 143 Q C -0.957 175.060 176.000 0.028 0.000 0.832 143 Q CA 0.023 55.914 55.803 0.148 0.000 1.010 143 Q CB -0.170 28.363 28.738 -0.341 0.000 1.133 143 Q HN 0.408 nan 8.270 nan 0.000 0.489 144 D N 3.721 124.191 120.400 0.117 0.000 2.412 144 D HA 0.037 4.681 4.640 0.005 0.000 0.257 144 D C -2.101 174.163 176.300 -0.060 0.000 1.217 144 D CA -0.912 53.109 54.000 0.036 0.000 0.897 144 D CB 0.702 41.543 40.800 0.069 0.000 1.132 144 D HN 0.109 nan 8.370 nan 0.000 0.493 145 P HA -0.015 nan 4.420 nan 0.000 0.275 145 P C 0.865 177.964 177.300 -0.335 0.000 1.228 145 P CA -0.662 62.270 63.100 -0.281 0.000 0.786 145 P CB 1.247 32.791 31.700 -0.261 0.000 0.927 146 L N 3.291 124.142 121.223 -0.620 0.000 1.956 146 L HA -0.231 4.112 4.340 0.005 0.000 0.216 146 L C 2.770 179.435 176.870 -0.342 0.000 1.073 146 L CA 2.193 56.667 54.840 -0.610 0.000 0.762 146 L CB -1.459 39.947 42.059 -1.089 0.000 0.889 146 L HN 0.478 nan 8.230 nan 0.000 0.433 147 Q N -1.095 118.509 119.800 -0.326 0.000 2.050 147 Q HA -0.167 4.176 4.340 0.005 0.000 0.202 147 Q C 2.047 177.965 176.000 -0.137 0.000 0.980 147 Q CA 1.808 57.498 55.803 -0.189 0.000 0.840 147 Q CB -0.617 28.022 28.738 -0.164 0.000 0.898 147 Q HN 0.672 nan 8.270 nan 0.000 0.424 148 G N -0.509 108.205 108.800 -0.144 0.000 2.475 148 G HA2 -0.304 3.659 3.960 0.005 0.000 0.220 148 G HA3 -0.304 3.659 3.960 0.005 0.000 0.220 148 G C 1.403 176.257 174.900 -0.077 0.000 1.125 148 G CA 1.569 46.609 45.100 -0.099 0.000 0.755 148 G HN 0.584 nan 8.290 nan 0.000 0.565 149 T N -3.487 111.015 114.554 -0.088 0.000 3.014 149 T HA 0.115 4.468 4.350 0.005 0.000 0.250 149 T C 1.971 176.644 174.700 -0.045 0.000 1.060 149 T CA 1.532 63.600 62.100 -0.054 0.000 1.040 149 T CB 0.273 69.117 68.868 -0.041 0.000 0.971 149 T HN 0.351 nan 8.240 nan 0.000 0.497 150 T N -3.131 111.385 114.554 -0.063 0.000 2.969 150 T HA 0.515 4.869 4.350 0.005 0.000 0.258 150 T C 1.936 176.613 174.700 -0.038 0.000 0.962 150 T CA 0.869 62.945 62.100 -0.041 0.000 0.903 150 T CB 0.049 68.895 68.868 -0.037 0.000 1.177 150 T HN 0.892 nan 8.240 nan 0.000 0.511 151 G N 1.669 110.437 108.800 -0.053 0.000 2.225 151 G HA2 -0.206 3.757 3.960 0.005 0.000 0.254 151 G HA3 -0.206 3.757 3.960 0.005 0.000 0.254 151 G C -0.024 174.858 174.900 -0.030 0.000 0.988 151 G CA 0.213 45.290 45.100 -0.038 0.000 0.625 151 G HN 0.661 nan 8.290 nan 0.000 0.527 152 L N 0.807 122.008 121.223 -0.036 0.000 2.439 152 L HA 0.495 4.838 4.340 0.005 0.000 0.269 152 L C 0.664 177.520 176.870 -0.022 0.000 1.179 152 L CA -0.813 54.023 54.840 -0.006 0.000 0.828 152 L CB 0.659 42.722 42.059 0.007 0.000 1.106 152 L HN 0.050 nan 8.230 nan 0.000 0.467 153 I N 4.719 125.327 120.570 0.064 0.000 2.342 153 I HA 0.225 4.398 4.170 0.005 0.000 0.291 153 I C -1.928 174.220 176.117 0.051 0.000 1.010 153 I CA -2.090 59.239 61.300 0.049 0.000 1.308 153 I CB 0.880 38.955 38.000 0.125 0.000 1.400 153 I HN 0.337 nan 8.210 nan 0.000 0.488 154 P HA 0.157 nan 4.420 nan 0.000 0.276 154 P C -0.025 177.377 177.300 0.170 0.000 1.235 154 P CA 0.038 63.116 63.100 -0.036 0.000 0.772 154 P CB 1.378 32.862 31.700 -0.361 0.000 0.871 155 L N 2.171 123.581 121.223 0.311 0.000 2.663 155 L HA 0.318 4.661 4.340 0.005 0.000 0.218 155 L C 0.519 177.575 176.870 0.311 0.000 1.043 155 L CA 0.222 55.242 54.840 0.299 0.000 0.876 155 L CB 0.190 42.449 42.059 0.333 0.000 1.263 155 L HN 0.266 nan 8.230 nan 0.000 0.486 156 L N 0.350 121.805 121.223 0.387 0.000 2.470 156 L HA 0.783 5.126 4.340 0.005 0.000 0.268 156 L C -0.763 176.226 176.870 0.198 0.000 0.964 156 L CA -0.278 54.709 54.840 0.246 0.000 0.839 156 L CB 1.763 43.934 42.059 0.186 0.000 1.276 156 L HN -0.057 nan 8.230 nan 0.000 0.403 157 G N 5.154 113.877 108.800 -0.130 0.000 2.513 157 G HA2 0.684 4.648 3.960 0.005 0.000 0.317 157 G HA3 0.684 4.648 3.960 0.005 0.000 0.317 157 G C -1.333 173.333 174.900 -0.391 0.000 1.277 157 G CA -0.439 44.123 45.100 -0.897 0.000 0.955 157 G HN 0.569 nan 8.290 nan 0.000 0.484 158 I N 2.100 122.379 120.570 -0.485 0.000 2.420 158 I HA 0.154 4.328 4.170 0.005 0.000 0.282 158 I C -0.775 174.972 176.117 -0.617 0.000 1.019 158 I CA -0.749 60.345 61.300 -0.343 0.000 1.130 158 I CB 1.869 39.646 38.000 -0.371 0.000 1.262 158 I HN 0.323 nan 8.210 nan 0.000 0.454 159 D N 6.443 126.216 120.400 -1.044 0.000 2.346 159 D HA 0.075 4.718 4.640 0.005 0.000 0.260 159 D C 0.611 176.559 176.300 -0.587 0.000 1.252 159 D CA 0.113 53.186 54.000 -1.546 0.000 0.895 159 D CB 1.315 41.056 40.800 -1.765 0.000 1.097 159 D HN 0.350 nan 8.370 nan 0.000 0.489 160 V N 1.976 121.619 119.914 -0.452 0.000 3.043 160 V HA 0.371 4.494 4.120 0.005 0.000 0.357 160 V C 0.214 176.284 176.094 -0.039 0.000 1.372 160 V CA -1.079 61.178 62.300 -0.073 0.000 1.214 160 V CB -1.066 30.726 31.823 -0.051 0.000 1.224 160 V HN 0.255 nan 8.190 nan 0.000 0.507 161 W N 1.279 122.280 121.300 -0.499 0.000 2.150 161 W HA 0.368 5.032 4.660 0.006 0.000 0.341 161 W C 1.614 177.697 176.519 -0.727 0.000 1.276 161 W CA 0.099 57.097 57.345 -0.579 0.000 1.238 161 W CB 0.682 29.585 29.460 -0.928 0.000 1.128 161 W HN 0.245 nan 8.180 nan 0.000 0.581 162 E N 0.231 120.170 120.200 -0.436 0.000 2.153 162 E HA -0.279 4.074 4.350 0.005 0.000 0.194 162 E C 1.940 178.133 176.600 -0.678 0.000 0.988 162 E CA 1.580 57.553 56.400 -0.711 0.000 0.811 162 E CB -0.281 29.158 29.700 -0.435 0.000 0.746 162 E HN 0.633 nan 8.360 nan 0.000 0.466 163 H N -0.764 118.103 119.070 -0.337 0.000 2.543 163 H HA 0.118 4.677 4.556 0.005 0.000 0.286 163 H C 1.647 176.679 175.328 -0.493 0.000 1.037 163 H CA 0.734 56.556 56.048 -0.377 0.000 1.250 163 H CB 0.025 29.473 29.762 -0.523 0.000 1.373 163 H HN 0.099 nan 8.280 nan 0.000 0.580 164 A N 0.585 123.108 122.820 -0.496 0.000 2.208 164 A HA 0.021 4.344 4.320 0.005 0.000 0.209 164 A C 1.206 178.620 177.584 -0.283 0.000 1.161 164 A CA 0.628 52.482 52.037 -0.306 0.000 0.782 164 A CB -0.489 18.341 19.000 -0.283 0.000 0.816 164 A HN 0.780 nan 8.150 nan 0.000 0.477 165 Y N -7.913 112.196 120.300 -0.318 0.000 2.730 165 Y HA 0.282 4.835 4.550 0.005 0.000 0.298 165 Y C 1.378 177.316 175.900 0.064 0.000 0.948 165 Y CA -0.487 57.485 58.100 -0.213 0.000 1.127 165 Y CB -0.289 37.709 38.460 -0.770 0.000 1.437 165 Y HN -0.033 nan 8.280 nan 0.000 0.589 166 Y N 2.055 122.140 120.300 -0.358 0.000 2.128 166 Y HA -0.203 4.350 4.550 0.005 0.000 0.284 166 Y C 2.113 178.017 175.900 0.007 0.000 1.154 166 Y CA 2.458 60.487 58.100 -0.119 0.000 1.149 166 Y CB -0.228 38.099 38.460 -0.221 0.000 0.976 166 Y HN 0.240 nan 8.280 nan 0.000 0.505 167 L N -0.323 120.970 121.223 0.116 0.000 2.129 167 L HA -0.295 4.049 4.340 0.005 0.000 0.212 167 L C 2.485 179.338 176.870 -0.027 0.000 1.087 167 L CA 2.035 56.911 54.840 0.060 0.000 0.757 167 L CB -0.419 41.682 42.059 0.069 0.000 0.896 167 L HN 0.367 nan 8.230 nan 0.000 0.434 168 Q N -1.274 118.509 119.800 -0.029 0.000 2.287 168 Q HA -0.077 4.267 4.340 0.005 0.000 0.201 168 Q C 1.628 177.409 176.000 -0.365 0.000 0.946 168 Q CA 0.604 56.283 55.803 -0.207 0.000 0.868 168 Q CB 0.163 28.751 28.738 -0.250 0.000 0.967 168 Q HN 0.456 nan 8.270 nan 0.000 0.516 169 Y N 0.447 120.759 120.300 0.020 0.000 2.457 169 Y HA 0.224 4.777 4.550 0.004 0.000 0.263 169 Y C 0.516 176.341 175.900 -0.125 0.000 1.164 169 Y CA -0.147 57.957 58.100 0.006 0.000 1.274 169 Y CB 0.529 39.049 38.460 0.101 0.000 1.097 169 Y HN 0.025 nan 8.280 nan 0.000 0.523 170 K N 0.327 120.544 120.400 -0.305 0.000 1.867 170 K HA -0.329 3.995 4.320 0.005 0.000 0.140 170 K C 0.993 177.302 176.600 -0.485 0.000 1.408 170 K CA 1.870 57.585 56.287 -0.954 0.000 0.461 170 K CB -1.406 30.791 32.500 -0.506 0.000 0.594 170 K HN 0.433 nan 8.250 nan 0.000 0.888 171 N N 0.887 119.501 118.700 -0.143 0.000 2.467 171 N HA -0.030 4.713 4.740 0.005 0.000 0.184 171 N C 0.046 175.633 175.510 0.127 0.000 1.106 171 N CA 0.897 54.050 53.050 0.172 0.000 0.892 171 N CB 0.154 38.736 38.487 0.158 0.000 0.969 171 N HN 0.158 nan 8.380 nan 0.000 0.454 172 V N 2.373 122.333 119.914 0.076 0.000 2.071 172 V HA 0.147 4.270 4.120 0.005 0.000 0.254 172 V C 1.833 177.895 176.094 -0.054 0.000 1.456 172 V CA -0.292 62.031 62.300 0.039 0.000 1.383 172 V CB -0.379 31.483 31.823 0.066 0.000 1.433 172 V HN 0.259 nan 8.190 nan 0.000 0.499 173 R N 3.678 124.072 120.500 -0.176 0.000 2.127 173 R HA -0.127 4.217 4.340 0.005 0.000 0.238 173 R C -0.639 175.469 176.300 -0.319 0.000 1.134 173 R CA 1.561 57.353 56.100 -0.514 0.000 0.975 173 R CB -0.574 29.457 30.300 -0.449 0.000 0.865 173 R HN 0.487 nan 8.270 nan 0.000 0.447 174 P HA -0.083 nan 4.420 nan 0.000 0.220 174 P C 0.067 177.288 177.300 -0.132 0.000 1.148 174 P CA 1.266 64.289 63.100 -0.127 0.000 0.803 174 P CB 0.054 31.713 31.700 -0.068 0.000 0.782 175 D N -2.293 118.032 120.400 -0.125 0.000 2.162 175 D HA -0.136 4.507 4.640 0.005 0.000 0.203 175 D C 1.756 177.803 176.300 -0.421 0.000 0.967 175 D CA 0.822 54.765 54.000 -0.095 0.000 0.840 175 D CB -0.963 39.936 40.800 0.165 0.000 0.972 175 D HN 0.246 nan 8.370 nan 0.000 0.482 176 Y N 0.814 120.562 120.300 -0.920 0.000 2.181 176 Y HA -0.160 4.393 4.550 0.005 0.000 0.288 176 Y C 1.883 177.441 175.900 -0.570 0.000 1.146 176 Y CA 1.059 58.466 58.100 -1.155 0.000 1.164 176 Y CB -0.034 37.844 38.460 -0.970 0.000 0.982 176 Y HN -0.098 nan 8.280 nan 0.000 0.515 177 L N 1.344 122.217 121.223 -0.584 0.000 2.056 177 L HA -0.196 4.147 4.340 0.005 0.000 0.207 177 L C 2.417 179.109 176.870 -0.297 0.000 1.078 177 L CA 2.068 56.584 54.840 -0.540 0.000 0.749 177 L CB -1.133 40.760 42.059 -0.276 0.000 0.901 177 L HN 0.364 nan 8.230 nan 0.000 0.433 178 K N -0.420 119.903 120.400 -0.128 0.000 2.148 178 K HA -0.137 4.187 4.320 0.005 0.000 0.204 178 K C 1.950 178.573 176.600 0.039 0.000 1.050 178 K CA 1.271 57.592 56.287 0.058 0.000 0.942 178 K CB 0.165 32.678 32.500 0.021 0.000 0.724 178 K HN 0.263 nan 8.250 nan 0.000 0.446 179 A N 1.280 124.031 122.820 -0.114 0.000 1.898 179 A HA -0.052 4.271 4.320 0.005 0.000 0.214 179 A C 2.021 179.475 177.584 -0.216 0.000 1.183 179 A CA 0.844 52.847 52.037 -0.056 0.000 0.622 179 A CB -0.430 18.623 19.000 0.088 0.000 0.824 179 A HN 0.448 nan 8.150 nan 0.000 0.444 180 I N -1.492 118.818 120.570 -0.433 0.000 2.567 180 I HA -0.237 3.936 4.170 0.005 0.000 0.257 180 I C 1.777 177.606 176.117 -0.481 0.000 1.184 180 I CA 0.936 61.926 61.300 -0.515 0.000 1.451 180 I CB -0.105 37.429 38.000 -0.775 0.000 1.089 180 I HN 0.596 nan 8.210 nan 0.000 0.441 181 W N 0.959 122.113 121.300 -0.243 0.000 2.468 181 W HA -0.134 4.528 4.660 0.004 0.000 0.262 181 W C 2.080 178.528 176.519 -0.119 0.000 1.241 181 W CA 0.313 57.583 57.345 -0.125 0.000 1.232 181 W CB -0.473 28.965 29.460 -0.037 0.000 1.124 181 W HN 0.190 nan 8.180 nan 0.000 0.597 182 N N -0.005 118.622 118.700 -0.122 0.000 2.446 182 N HA -0.068 4.675 4.740 0.005 0.000 0.179 182 N C 1.414 176.792 175.510 -0.220 0.000 1.054 182 N CA 1.520 54.415 53.050 -0.258 0.000 0.905 182 N CB -0.005 37.982 38.487 -0.833 0.000 0.973 182 N HN 0.251 nan 8.380 nan 0.000 0.448 183 V N -2.154 117.618 119.914 -0.236 0.000 3.380 183 V HA 0.325 4.448 4.120 0.005 0.000 0.307 183 V C 0.440 176.388 176.094 -0.245 0.000 1.434 183 V CA -0.426 61.762 62.300 -0.186 0.000 1.075 183 V CB -0.052 31.672 31.823 -0.165 0.000 0.954 183 V HN -0.141 nan 8.190 nan 0.000 0.444 184 I N 3.418 123.806 120.570 -0.304 0.000 2.587 184 I HA 0.133 4.306 4.170 0.005 0.000 0.284 184 I C 0.667 176.481 176.117 -0.505 0.000 1.134 184 I CA 0.672 61.659 61.300 -0.521 0.000 1.410 184 I CB -0.025 37.496 38.000 -0.799 0.000 1.392 184 I HN 0.312 nan 8.210 nan 0.000 0.545 185 N N 6.874 125.357 118.700 -0.362 0.000 2.739 185 N HA -0.012 4.731 4.740 0.005 0.000 0.266 185 N C 0.794 176.225 175.510 -0.131 0.000 1.168 185 N CA -0.145 52.805 53.050 -0.167 0.000 1.055 185 N CB 0.043 38.494 38.487 -0.060 0.000 1.393 185 N HN 0.480 nan 8.380 nan 0.000 0.514 186 W N 1.236 122.580 121.300 0.072 0.000 2.387 186 W HA -0.109 4.553 4.660 0.003 0.000 0.272 186 W C 2.054 178.608 176.519 0.058 0.000 1.224 186 W CA 0.171 57.563 57.345 0.078 0.000 1.210 186 W CB 0.224 29.722 29.460 0.063 0.000 1.125 186 W HN 0.558 nan 8.180 nan 0.000 0.572 187 E N 0.794 121.132 120.200 0.230 0.000 2.072 187 E HA -0.267 4.086 4.350 0.005 0.000 0.191 187 E C 2.148 178.828 176.600 0.134 0.000 0.985 187 E CA 1.323 57.817 56.400 0.158 0.000 0.801 187 E CB -0.436 29.331 29.700 0.112 0.000 0.750 187 E HN 0.232 nan 8.360 nan 0.000 0.452 188 N N 0.297 119.062 118.700 0.109 0.000 2.250 188 N HA -0.113 4.630 4.740 0.005 0.000 0.181 188 N C 1.889 177.474 175.510 0.125 0.000 1.017 188 N CA 1.143 54.250 53.050 0.096 0.000 0.866 188 N CB 0.163 38.690 38.487 0.068 0.000 0.985 188 N HN 0.085 nan 8.380 nan 0.000 0.429 189 V N 1.001 121.007 119.914 0.153 0.000 2.427 189 V HA -0.147 3.976 4.120 0.005 0.000 0.248 189 V C 2.365 178.607 176.094 0.247 0.000 1.051 189 V CA 1.826 64.253 62.300 0.212 0.000 1.048 189 V CB -1.008 30.981 31.823 0.276 0.000 0.666 189 V HN 0.358 nan 8.190 nan 0.000 0.456 190 T N -0.389 114.311 114.554 0.243 0.000 2.746 190 T HA -0.208 4.145 4.350 0.005 0.000 0.267 190 T C 1.815 176.635 174.700 0.199 0.000 1.039 190 T CA 1.697 63.926 62.100 0.215 0.000 1.142 190 T CB -0.217 68.750 68.868 0.166 0.000 0.866 190 T HN 0.593 nan 8.240 nan 0.000 0.444 191 E N 0.864 121.151 120.200 0.146 0.000 2.038 191 E HA -0.162 4.191 4.350 0.005 0.000 0.195 191 E C 2.579 179.230 176.600 0.085 0.000 1.000 191 E CA 1.104 57.564 56.400 0.100 0.000 0.803 191 E CB -0.129 29.619 29.700 0.080 0.000 0.750 191 E HN 0.420 nan 8.360 nan 0.000 0.448 192 R N -0.252 120.312 120.500 0.107 0.000 2.081 192 R HA -0.186 4.157 4.340 0.005 0.000 0.235 192 R C 2.354 178.689 176.300 0.058 0.000 1.131 192 R CA 1.584 57.733 56.100 0.082 0.000 0.960 192 R CB -0.522 29.848 30.300 0.117 0.000 0.856 192 R HN 0.311 nan 8.270 nan 0.000 0.436 193 Y N 1.145 121.440 120.300 -0.009 0.000 2.070 193 Y HA -0.265 4.288 4.550 0.005 0.000 0.280 193 Y C 2.260 178.057 175.900 -0.170 0.000 1.148 193 Y CA 1.569 59.615 58.100 -0.091 0.000 1.125 193 Y CB -0.044 38.413 38.460 -0.006 0.000 0.975 193 Y HN -0.103 nan 8.280 nan 0.000 0.492 194 M N 0.394 119.944 119.600 -0.083 0.000 2.202 194 M HA -0.211 4.272 4.480 0.005 0.000 0.262 194 M C 2.401 178.568 176.300 -0.222 0.000 1.063 194 M CA 1.590 56.782 55.300 -0.179 0.000 1.097 194 M CB -1.861 30.735 32.600 -0.005 0.000 1.382 194 M HN 0.545 nan 8.290 nan 0.000 0.413 195 A N -0.952 121.774 122.820 -0.156 0.000 2.019 195 A HA -0.152 4.171 4.320 0.005 0.000 0.219 195 A C 2.374 179.834 177.584 -0.206 0.000 1.164 195 A CA 1.426 53.383 52.037 -0.133 0.000 0.644 195 A CB -1.097 17.862 19.000 -0.069 0.000 0.805 195 A HN 0.586 nan 8.150 nan 0.000 0.449 196 C N -0.353 118.733 119.300 -0.356 0.000 2.491 196 C HA 0.047 4.510 4.460 0.005 0.000 0.277 196 C C 2.405 177.117 174.990 -0.464 0.000 1.455 196 C CA 0.702 59.439 59.018 -0.468 0.000 1.758 196 C CB -0.879 26.317 27.740 -0.908 0.000 1.745 196 C HN 0.477 nan 8.230 nan 0.000 0.558 197 K N 0.878 121.032 120.400 -0.410 0.000 2.167 197 K HA 0.178 4.501 4.320 0.005 0.000 0.214 197 K C 0.619 177.129 176.600 -0.150 0.000 1.024 197 K CA 0.336 56.455 56.287 -0.280 0.000 0.951 197 K CB -0.597 31.730 32.500 -0.288 0.000 0.907 197 K HN 0.428 nan 8.250 nan 0.000 0.459 198 K N 0.000 120.323 120.400 -0.128 0.000 2.780 198 K HA 0.000 4.323 4.320 0.005 0.000 0.191 198 K CA 0.000 56.240 56.287 -0.078 0.000 0.838 198 K CB 0.000 32.460 32.500 -0.067 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543