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 2p4k_1_B DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPYD YGALEPHINA QIMQLHHSKH HAANVNNLNV TEEKYQEALA DATA SEQUENCE KGDVTAQIAL QPALKFNGGG HINHSIFWTN LSPNGGGEPK GELLEAIKRD DATA SEQUENCE FGSFDKFKEK LTAASVGVQG SGWGWLGFNK 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 0.000 176.471 176.600 -0.214 0.000 0.988 1 K CA 0.000 56.192 56.287 -0.158 0.000 0.838 1 K CB 0.000 32.458 32.500 -0.069 0.000 1.064 2 H N 1.032 120.092 119.070 -0.016 0.000 2.707 2 H HA 0.301 4.857 4.556 0.000 0.000 0.359 2 H C 0.650 175.927 175.328 -0.085 0.000 1.113 2 H CA 0.306 56.335 56.048 -0.033 0.000 1.422 2 H CB 1.227 30.913 29.762 -0.126 0.000 1.443 2 H HN 0.656 nan 8.280 nan 0.000 0.591 3 S N 1.710 117.452 115.700 0.069 0.000 2.599 3 S HA 0.320 4.790 4.470 0.000 0.000 0.287 3 S C -0.637 173.959 174.600 -0.006 0.000 1.105 3 S CA -1.131 57.067 58.200 -0.003 0.000 0.899 3 S CB 2.008 65.216 63.200 0.013 0.000 1.100 3 S HN 0.374 nan 8.310 nan 0.000 0.482 4 L N 3.318 124.484 121.223 -0.096 0.000 2.456 4 L HA 0.414 4.754 4.340 0.000 0.000 0.277 4 L C -2.132 174.729 176.870 -0.015 0.000 1.124 4 L CA -1.289 53.439 54.840 -0.186 0.000 0.880 4 L CB -0.180 41.695 42.059 -0.308 0.000 1.192 4 L HN 0.542 nan 8.230 nan 0.000 0.463 5 P HA 0.103 nan 4.420 nan 0.000 0.271 5 P C -0.909 176.498 177.300 0.178 0.000 1.216 5 P CA -0.344 62.857 63.100 0.169 0.000 0.776 5 P CB 0.566 32.427 31.700 0.269 0.000 0.881 6 D N 1.626 122.063 120.400 0.060 0.000 2.400 6 D HA 0.082 4.723 4.640 0.000 0.000 0.238 6 D C 0.798 176.959 176.300 -0.232 0.000 1.157 6 D CA 0.153 54.112 54.000 -0.068 0.000 0.889 6 D CB 0.586 41.319 40.800 -0.112 0.000 1.199 6 D HN 0.268 nan 8.370 nan 0.000 0.436 7 L N 2.499 123.367 121.223 -0.591 0.000 2.452 7 L HA 0.092 4.432 4.340 0.000 0.000 0.267 7 L C -1.133 175.344 176.870 -0.655 0.000 1.188 7 L CA -1.307 53.066 54.840 -0.779 0.000 0.821 7 L CB 0.103 41.499 42.059 -1.104 0.000 1.102 7 L HN 0.255 nan 8.230 nan 0.000 0.470 8 P HA 0.024 nan 4.420 nan 0.000 0.245 8 P C -1.307 175.776 177.300 -0.361 0.000 1.212 8 P CA 0.696 63.538 63.100 -0.431 0.000 0.774 8 P CB 0.013 31.604 31.700 -0.182 0.000 0.999 9 Y N -4.318 115.899 120.300 -0.138 0.000 2.689 9 Y HA 0.528 5.078 4.550 0.000 0.000 0.333 9 Y C -0.494 175.278 175.900 -0.214 0.000 1.208 9 Y CA -1.850 56.172 58.100 -0.130 0.000 1.055 9 Y CB 0.116 38.532 38.460 -0.075 0.000 1.304 9 Y HN -0.383 nan 8.280 nan 0.000 0.455 10 D N 0.291 120.709 120.400 0.030 0.000 2.360 10 D HA 0.011 4.651 4.640 0.000 0.000 0.242 10 D C 0.594 176.896 176.300 0.005 0.000 1.184 10 D CA 0.115 54.046 54.000 -0.114 0.000 0.930 10 D CB 0.502 41.269 40.800 -0.056 0.000 1.161 10 D HN 0.651 nan 8.370 nan 0.000 0.447 11 Y N 0.463 120.769 120.300 0.009 0.000 2.241 11 Y HA -0.054 4.496 4.550 0.000 0.000 0.286 11 Y C 2.365 178.291 175.900 0.045 0.000 1.166 11 Y CA 1.311 59.422 58.100 0.020 0.000 1.203 11 Y CB -0.447 38.009 38.460 -0.008 0.000 0.977 11 Y HN 0.481 nan 8.280 nan 0.000 0.529 12 G N -1.455 107.448 108.800 0.172 0.000 3.371 12 G HA2 0.282 4.242 3.960 0.000 0.000 0.248 12 G HA3 0.282 4.242 3.960 0.000 0.000 0.248 12 G C 1.578 176.511 174.900 0.055 0.000 1.161 12 G CA 0.395 45.556 45.100 0.100 0.000 0.796 12 G HN 0.383 nan 8.290 nan 0.000 0.539 13 A N 0.308 123.161 122.820 0.054 0.000 2.121 13 A HA 0.179 4.500 4.320 0.000 0.000 0.218 13 A C 1.871 179.409 177.584 -0.077 0.000 1.154 13 A CA 0.622 52.650 52.037 -0.015 0.000 0.679 13 A CB -0.114 18.875 19.000 -0.018 0.000 0.795 13 A HN 0.394 nan 8.150 nan 0.000 0.458 14 L N -0.055 121.131 121.223 -0.060 0.000 2.769 14 L HA 0.153 4.493 4.340 0.000 0.000 0.240 14 L C -0.123 176.763 176.870 0.026 0.000 1.163 14 L CA -0.448 54.371 54.840 -0.035 0.000 0.962 14 L CB -0.109 41.914 42.059 -0.060 0.000 1.258 14 L HN 0.222 nan 8.230 nan 0.000 0.513 15 E N 2.433 122.623 120.200 -0.016 0.000 2.415 15 E HA 0.026 4.376 4.350 0.000 0.000 0.262 15 E C -1.508 174.955 176.600 -0.228 0.000 1.038 15 E CA -0.909 55.446 56.400 -0.077 0.000 0.921 15 E CB 0.705 30.377 29.700 -0.047 0.000 0.950 15 E HN 0.043 nan 8.360 nan 0.000 0.438 16 P HA 0.066 nan 4.420 nan 0.000 0.261 16 P C 0.497 177.687 177.300 -0.183 0.000 1.352 16 P CA 0.342 63.294 63.100 -0.247 0.000 0.891 16 P CB 0.286 31.856 31.700 -0.216 0.000 1.383 17 H N 0.582 119.714 119.070 0.103 0.000 2.333 17 H HA 0.160 4.716 4.556 0.000 0.000 0.302 17 H C 0.988 176.474 175.328 0.263 0.000 1.075 17 H CA 0.878 57.028 56.048 0.170 0.000 1.348 17 H CB 0.207 30.023 29.762 0.090 0.000 1.393 17 H HN 0.220 nan 8.280 nan 0.000 0.509 18 I N 2.902 123.649 120.570 0.296 0.000 2.468 18 I HA 0.062 4.232 4.170 0.000 0.000 0.285 18 I C -0.229 175.995 176.117 0.178 0.000 1.039 18 I CA -1.014 60.469 61.300 0.306 0.000 1.074 18 I CB 1.723 39.930 38.000 0.344 0.000 1.228 18 I HN 0.113 nan 8.210 nan 0.000 0.436 19 N N 5.215 123.992 118.700 0.128 0.000 2.381 19 N HA 0.277 5.017 4.740 0.000 0.000 0.254 19 N C 0.813 176.374 175.510 0.085 0.000 1.264 19 N CA -0.238 52.851 53.050 0.065 0.000 0.942 19 N CB 0.926 39.417 38.487 0.007 0.000 1.190 19 N HN 0.612 nan 8.380 nan 0.000 0.495 20 A N -0.570 122.287 122.820 0.062 0.000 2.014 20 A HA -0.156 4.164 4.320 0.000 0.000 0.218 20 A C 2.044 179.641 177.584 0.021 0.000 1.163 20 A CA 1.250 53.334 52.037 0.079 0.000 0.652 20 A CB -0.887 18.166 19.000 0.087 0.000 0.808 20 A HN 0.855 nan 8.150 nan 0.000 0.449 21 Q N -0.231 119.575 119.800 0.010 0.000 2.079 21 Q HA -0.109 4.231 4.340 0.000 0.000 0.200 21 Q C 1.890 177.888 176.000 -0.005 0.000 0.974 21 Q CA 1.492 57.284 55.803 -0.018 0.000 0.840 21 Q CB -0.212 28.521 28.738 -0.008 0.000 0.898 21 Q HN 0.708 nan 8.270 nan 0.000 0.430 22 I N 0.366 120.965 120.570 0.049 0.000 2.179 22 I HA -0.305 3.865 4.170 0.000 0.000 0.242 22 I C 2.330 178.544 176.117 0.163 0.000 1.088 22 I CA 0.840 62.202 61.300 0.103 0.000 1.357 22 I CB -0.253 37.831 38.000 0.139 0.000 1.051 22 I HN 0.346 nan 8.210 nan 0.000 0.409 23 M N -0.060 119.635 119.600 0.158 0.000 2.108 23 M HA -0.262 4.218 4.480 0.000 0.000 0.261 23 M C 2.321 178.558 176.300 -0.106 0.000 1.066 23 M CA 1.777 57.183 55.300 0.177 0.000 1.107 23 M CB -1.345 31.405 32.600 0.249 0.000 1.356 23 M HN 0.349 nan 8.290 nan 0.000 0.406 24 Q N 0.435 119.959 119.800 -0.461 0.000 2.079 24 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 24 Q C 2.132 177.921 176.000 -0.353 0.000 0.974 24 Q CA 1.183 56.384 55.803 -1.004 0.000 0.840 24 Q CB 0.005 28.196 28.738 -0.912 0.000 0.898 24 Q HN 0.475 nan 8.270 nan 0.000 0.430 25 L N -0.573 120.582 121.223 -0.115 0.000 2.056 25 L HA -0.196 4.144 4.340 0.000 0.000 0.207 25 L C 2.522 179.519 176.870 0.211 0.000 1.078 25 L CA 1.566 56.420 54.840 0.023 0.000 0.749 25 L CB -0.548 41.554 42.059 0.073 0.000 0.901 25 L HN 0.433 nan 8.230 nan 0.000 0.433 26 H N -1.590 117.579 119.070 0.164 0.000 2.353 26 H HA -0.228 4.328 4.556 0.000 0.000 0.300 26 H C 2.396 177.910 175.328 0.309 0.000 1.090 26 H CA 1.653 57.868 56.048 0.278 0.000 1.327 26 H CB 0.267 30.300 29.762 0.451 0.000 1.383 26 H HN 0.359 nan 8.280 nan 0.000 0.508 27 H N -0.399 118.751 119.070 0.132 0.000 2.329 27 H HA -0.064 4.492 4.556 0.000 0.000 0.306 27 H C 2.396 177.746 175.328 0.036 0.000 1.062 27 H CA 1.551 57.590 56.048 -0.015 0.000 1.364 27 H CB 0.076 29.631 29.762 -0.344 0.000 1.409 27 H HN 0.420 nan 8.280 nan 0.000 0.519 28 S N -0.257 115.438 115.700 -0.009 0.000 2.496 28 S HA 0.048 4.518 4.470 0.000 0.000 0.224 28 S C 1.564 176.104 174.600 -0.100 0.000 0.996 28 S CA 0.178 58.331 58.200 -0.079 0.000 0.927 28 S CB 0.293 63.511 63.200 0.029 0.000 0.774 28 S HN 0.223 nan 8.310 nan 0.000 0.524 29 K N 0.560 120.911 120.400 -0.083 0.000 2.309 29 K HA 0.287 4.607 4.320 0.000 0.000 0.210 29 K C 2.002 178.493 176.600 -0.182 0.000 1.114 29 K CA 0.719 56.912 56.287 -0.157 0.000 0.912 29 K CB -0.927 31.432 32.500 -0.235 0.000 1.198 29 K HN 0.415 nan 8.250 nan 0.000 0.471 30 H N 0.377 119.393 119.070 -0.090 0.000 2.307 30 H HA -0.050 4.506 4.556 0.000 0.000 0.303 30 H C 2.154 177.429 175.328 -0.088 0.000 1.073 30 H CA 1.621 57.578 56.048 -0.153 0.000 1.338 30 H CB -0.117 29.450 29.762 -0.325 0.000 1.389 30 H HN 0.407 nan 8.280 nan 0.000 0.503 31 H N 0.458 119.465 119.070 -0.106 0.000 2.389 31 H HA -0.055 4.501 4.556 0.000 0.000 0.299 31 H C 2.261 177.563 175.328 -0.044 0.000 1.081 31 H CA 0.771 56.775 56.048 -0.073 0.000 1.345 31 H CB 0.286 30.090 29.762 0.070 0.000 1.393 31 H HN 0.326 nan 8.280 nan 0.000 0.520 32 A N 1.088 123.874 122.820 -0.056 0.000 1.908 32 A HA -0.195 4.125 4.320 0.000 0.000 0.218 32 A C 2.563 180.116 177.584 -0.052 0.000 1.181 32 A CA 1.636 53.597 52.037 -0.127 0.000 0.627 32 A CB -1.090 17.824 19.000 -0.144 0.000 0.818 32 A HN 0.610 nan 8.150 nan 0.000 0.445 33 A N 0.080 122.886 122.820 -0.023 0.000 1.930 33 A HA -0.203 4.117 4.320 0.000 0.000 0.217 33 A C 1.873 179.483 177.584 0.043 0.000 1.175 33 A CA 1.676 53.714 52.037 0.002 0.000 0.627 33 A CB -0.848 18.149 19.000 -0.004 0.000 0.815 33 A HN 0.728 nan 8.150 nan 0.000 0.443 34 N N -0.229 118.520 118.700 0.082 0.000 2.104 34 N HA -0.127 4.613 4.740 0.000 0.000 0.190 34 N C 1.542 177.072 175.510 0.034 0.000 1.024 34 N CA 1.404 54.510 53.050 0.093 0.000 0.853 34 N CB -0.231 38.360 38.487 0.174 0.000 1.008 34 N HN 0.272 nan 8.380 nan 0.000 0.424 35 V N 1.223 121.129 119.914 -0.014 0.000 2.295 35 V HA -0.217 3.903 4.120 0.000 0.000 0.246 35 V C 2.032 178.078 176.094 -0.081 0.000 1.049 35 V CA 1.643 63.840 62.300 -0.171 0.000 1.024 35 V CB -0.689 30.987 31.823 -0.245 0.000 0.648 35 V HN 0.376 nan 8.190 nan 0.000 0.447 36 N N 0.899 119.574 118.700 -0.041 0.000 2.084 36 N HA -0.169 4.571 4.740 0.000 0.000 0.190 36 N C 1.605 177.125 175.510 0.016 0.000 1.030 36 N CA 1.782 54.825 53.050 -0.012 0.000 0.849 36 N CB -0.298 38.183 38.487 -0.010 0.000 1.012 36 N HN 0.410 nan 8.380 nan 0.000 0.423 37 N N 0.235 118.955 118.700 0.033 0.000 2.223 37 N HA -0.121 4.619 4.740 0.000 0.000 0.185 37 N C 1.581 177.128 175.510 0.063 0.000 1.016 37 N CA 0.526 53.614 53.050 0.063 0.000 0.863 37 N CB -0.490 38.058 38.487 0.102 0.000 0.983 37 N HN 0.309 nan 8.380 nan 0.000 0.429 38 L N 1.629 122.873 121.223 0.034 0.000 2.017 38 L HA -0.042 4.298 4.340 0.000 0.000 0.208 38 L C 1.576 178.485 176.870 0.065 0.000 1.073 38 L CA 1.696 56.546 54.840 0.018 0.000 0.745 38 L CB -0.888 41.119 42.059 -0.087 0.000 0.894 38 L HN 0.034 nan 8.230 nan 0.000 0.432 39 N N -0.304 118.444 118.700 0.080 0.000 2.069 39 N HA -0.163 4.577 4.740 0.000 0.000 0.191 39 N C 1.899 177.460 175.510 0.085 0.000 1.031 39 N CA 1.841 54.959 53.050 0.114 0.000 0.852 39 N CB -0.568 37.964 38.487 0.075 0.000 1.018 39 N HN 0.314 nan 8.380 nan 0.000 0.423 40 V N 1.023 120.976 119.914 0.065 0.000 2.343 40 V HA -0.182 3.938 4.120 0.000 0.000 0.247 40 V C 2.179 178.320 176.094 0.079 0.000 1.051 40 V CA 1.741 64.078 62.300 0.062 0.000 1.036 40 V CB -0.894 30.959 31.823 0.051 0.000 0.654 40 V HN 0.351 nan 8.190 nan 0.000 0.451 41 T N -0.777 113.832 114.554 0.091 0.000 2.777 41 T HA -0.164 4.186 4.350 0.000 0.000 0.266 41 T C 1.843 176.632 174.700 0.148 0.000 1.040 41 T CA 1.372 63.542 62.100 0.115 0.000 1.141 41 T CB -0.176 68.762 68.868 0.116 0.000 0.868 41 T HN 0.541 nan 8.240 nan 0.000 0.444 42 E N 0.692 120.970 120.200 0.130 0.000 2.077 42 E HA -0.175 4.175 4.350 0.000 0.000 0.193 42 E C 2.303 178.994 176.600 0.151 0.000 0.989 42 E CA 1.031 57.517 56.400 0.143 0.000 0.800 42 E CB -0.054 29.731 29.700 0.143 0.000 0.746 42 E HN 0.572 nan 8.360 nan 0.000 0.452 43 E N 1.002 121.270 120.200 0.113 0.000 2.072 43 E HA -0.197 4.153 4.350 0.000 0.000 0.191 43 E C 1.841 178.496 176.600 0.091 0.000 0.985 43 E CA 1.048 57.501 56.400 0.089 0.000 0.801 43 E CB 0.162 29.899 29.700 0.062 0.000 0.750 43 E HN 0.061 nan 8.360 nan 0.000 0.452 44 K N -0.470 119.985 120.400 0.092 0.000 2.147 44 K HA -0.197 4.123 4.320 0.000 0.000 0.205 44 K C 2.069 178.711 176.600 0.070 0.000 1.049 44 K CA 1.317 57.646 56.287 0.069 0.000 0.936 44 K CB -0.274 32.265 32.500 0.065 0.000 0.722 44 K HN 0.230 nan 8.250 nan 0.000 0.446 45 Y N 1.958 122.278 120.300 0.033 0.000 2.163 45 Y HA -0.297 4.253 4.550 -0.000 0.000 0.288 45 Y C 2.705 178.621 175.900 0.028 0.000 1.136 45 Y CA 1.817 59.936 58.100 0.032 0.000 1.147 45 Y CB -0.204 38.279 38.460 0.038 0.000 0.987 45 Y HN 0.046 nan 8.280 nan 0.000 0.509 46 Q N 0.804 120.741 119.800 0.229 0.000 2.112 46 Q HA -0.236 4.104 4.340 0.000 0.000 0.206 46 Q C 1.915 177.950 176.000 0.057 0.000 0.987 46 Q CA 2.433 58.323 55.803 0.144 0.000 0.858 46 Q CB -0.299 28.502 28.738 0.105 0.000 0.905 46 Q HN 0.618 nan 8.270 nan 0.000 0.420 47 E N -0.540 119.679 120.200 0.032 0.000 2.077 47 E HA -0.176 4.174 4.350 0.000 0.000 0.193 47 E C 1.921 178.499 176.600 -0.037 0.000 0.989 47 E CA 0.945 57.345 56.400 0.000 0.000 0.800 47 E CB -0.274 29.427 29.700 0.001 0.000 0.746 47 E HN 0.510 nan 8.360 nan 0.000 0.452 48 A N 1.216 123.981 122.820 -0.093 0.000 1.902 48 A HA -0.172 4.148 4.320 0.000 0.000 0.217 48 A C 2.163 179.659 177.584 -0.147 0.000 1.181 48 A CA 1.060 53.003 52.037 -0.157 0.000 0.623 48 A CB -0.499 18.322 19.000 -0.299 0.000 0.818 48 A HN 0.218 nan 8.150 nan 0.000 0.443 49 L N -0.280 120.861 121.223 -0.137 0.000 2.093 49 L HA -0.004 4.336 4.340 0.000 0.000 0.208 49 L C 2.626 179.490 176.870 -0.009 0.000 1.085 49 L CA 2.067 56.878 54.840 -0.048 0.000 0.755 49 L CB -0.779 41.327 42.059 0.078 0.000 0.904 49 L HN 0.332 nan 8.230 nan 0.000 0.435 50 A N -1.207 121.613 122.820 -0.001 0.000 2.019 50 A HA -0.144 4.176 4.320 0.000 0.000 0.219 50 A C 2.040 179.619 177.584 -0.008 0.000 1.164 50 A CA 1.379 53.418 52.037 0.003 0.000 0.644 50 A CB -0.396 18.609 19.000 0.008 0.000 0.805 50 A HN 0.310 nan 8.150 nan 0.000 0.449 51 K N -1.198 119.189 120.400 -0.022 0.000 2.393 51 K HA 0.189 4.510 4.320 0.000 0.000 0.193 51 K C 1.083 177.669 176.600 -0.024 0.000 1.026 51 K CA 0.359 56.633 56.287 -0.022 0.000 1.064 51 K CB -0.552 31.931 32.500 -0.028 0.000 0.833 51 K HN 0.700 nan 8.250 nan 0.000 0.521 52 G N 2.104 110.887 108.800 -0.028 0.000 2.249 52 G HA2 -0.259 3.701 3.960 0.000 0.000 0.273 52 G HA3 -0.259 3.701 3.960 0.000 0.000 0.273 52 G C -0.395 174.482 174.900 -0.038 0.000 1.036 52 G CA 0.398 45.482 45.100 -0.026 0.000 0.824 52 G HN 0.305 nan 8.290 nan 0.000 0.504 53 D N 0.326 120.689 120.400 -0.061 0.000 2.453 53 D HA 0.392 5.032 4.640 0.000 0.000 0.223 53 D C 1.668 177.915 176.300 -0.089 0.000 1.183 53 D CA -0.103 53.857 54.000 -0.067 0.000 0.933 53 D CB 0.752 41.509 40.800 -0.073 0.000 1.038 53 D HN 0.055 nan 8.370 nan 0.000 0.513 54 V N 3.055 122.935 119.914 -0.057 0.000 2.427 54 V HA -0.195 3.925 4.120 0.000 0.000 0.248 54 V C 2.475 178.543 176.094 -0.044 0.000 1.051 54 V CA 1.554 63.827 62.300 -0.047 0.000 1.048 54 V CB -0.572 31.241 31.823 -0.016 0.000 0.666 54 V HN 0.500 nan 8.190 nan 0.000 0.456 55 T N 0.556 115.088 114.554 -0.036 0.000 2.708 55 T HA -0.169 4.181 4.350 0.000 0.000 0.266 55 T C 2.098 176.774 174.700 -0.040 0.000 1.037 55 T CA 1.778 63.862 62.100 -0.027 0.000 1.146 55 T CB -0.410 68.446 68.868 -0.020 0.000 0.865 55 T HN 0.573 nan 8.240 nan 0.000 0.435 56 A N 1.223 124.004 122.820 -0.065 0.000 1.902 56 A HA -0.179 4.141 4.320 0.000 0.000 0.217 56 A C 2.262 179.764 177.584 -0.137 0.000 1.181 56 A CA 1.669 53.655 52.037 -0.084 0.000 0.623 56 A CB -0.684 18.259 19.000 -0.095 0.000 0.818 56 A HN 0.568 nan 8.150 nan 0.000 0.443 57 Q N -0.550 119.112 119.800 -0.230 0.000 2.061 57 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 57 Q C 2.040 178.032 176.000 -0.013 0.000 0.984 57 Q CA 1.770 57.355 55.803 -0.363 0.000 0.846 57 Q CB -0.345 28.165 28.738 -0.380 0.000 0.902 57 Q HN 0.747 nan 8.270 nan 0.000 0.421 58 I N 0.372 120.949 120.570 0.012 0.000 2.315 58 I HA -0.220 3.950 4.170 0.000 0.000 0.248 58 I C 2.339 178.492 176.117 0.059 0.000 1.117 58 I CA 0.739 62.077 61.300 0.063 0.000 1.404 58 I CB -0.337 37.687 38.000 0.039 0.000 1.071 58 I HN 0.156 nan 8.210 nan 0.000 0.419 59 A N 0.653 123.490 122.820 0.029 0.000 2.019 59 A HA -0.131 4.189 4.320 0.000 0.000 0.219 59 A C 2.203 179.822 177.584 0.059 0.000 1.164 59 A CA 1.344 53.401 52.037 0.033 0.000 0.644 59 A CB -0.684 18.324 19.000 0.013 0.000 0.805 59 A HN 0.430 nan 8.150 nan 0.000 0.449 60 L N -0.917 120.358 121.223 0.087 0.000 2.492 60 L HA -0.093 4.247 4.340 0.000 0.000 0.223 60 L C 2.560 179.534 176.870 0.173 0.000 1.132 60 L CA 0.342 55.266 54.840 0.141 0.000 0.850 60 L CB -0.300 41.881 42.059 0.204 0.000 0.966 60 L HN 0.472 nan 8.230 nan 0.000 0.454 61 Q N 0.262 120.162 119.800 0.167 0.000 2.096 61 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 61 Q C -0.392 175.677 176.000 0.114 0.000 0.982 61 Q CA 1.568 57.456 55.803 0.142 0.000 0.850 61 Q CB -1.016 27.795 28.738 0.121 0.000 0.901 61 Q HN 0.432 nan 8.270 nan 0.000 0.422 62 P HA -0.173 nan 4.420 nan 0.000 0.215 62 P C 0.867 178.253 177.300 0.143 0.000 1.153 62 P CA 1.895 65.056 63.100 0.101 0.000 0.853 62 P CB -0.092 31.641 31.700 0.055 0.000 0.788 63 A N -0.493 122.405 122.820 0.130 0.000 1.930 63 A HA -0.130 4.190 4.320 0.000 0.000 0.217 63 A C 2.129 179.824 177.584 0.184 0.000 1.175 63 A CA 1.064 53.202 52.037 0.168 0.000 0.627 63 A CB -1.539 17.538 19.000 0.128 0.000 0.815 63 A HN 0.120 nan 8.150 nan 0.000 0.443 64 L N -0.100 121.206 121.223 0.139 0.000 2.044 64 L HA -0.108 4.233 4.340 0.000 0.000 0.205 64 L C 2.268 179.187 176.870 0.083 0.000 1.075 64 L CA 2.575 57.469 54.840 0.089 0.000 0.747 64 L CB -0.894 41.192 42.059 0.044 0.000 0.903 64 L HN 0.536 nan 8.230 nan 0.000 0.435 65 K N -0.973 119.489 120.400 0.104 0.000 2.057 65 K HA -0.263 4.057 4.320 0.000 0.000 0.207 65 K C 2.218 178.910 176.600 0.153 0.000 1.049 65 K CA 1.775 58.120 56.287 0.098 0.000 0.931 65 K CB -0.375 32.189 32.500 0.107 0.000 0.714 65 K HN 0.232 nan 8.250 nan 0.000 0.440 66 F N 1.510 121.501 119.950 0.068 0.000 2.113 66 F HA -0.145 4.382 4.527 0.000 0.000 0.297 66 F C 1.897 177.747 175.800 0.083 0.000 1.103 66 F CA 1.468 59.530 58.000 0.103 0.000 1.248 66 F CB -0.012 39.066 39.000 0.131 0.000 0.999 66 F HN 0.120 nan 8.300 nan 0.000 0.475 67 N N 0.151 118.936 118.700 0.143 0.000 2.290 67 N HA -0.026 4.714 4.740 0.000 0.000 0.179 67 N C 2.048 177.554 175.510 -0.007 0.000 1.016 67 N CA 1.038 54.107 53.050 0.031 0.000 0.871 67 N CB -0.733 37.832 38.487 0.129 0.000 0.987 67 N HN 0.425 nan 8.380 nan 0.000 0.431 68 G N 0.821 109.620 108.800 -0.002 0.000 2.421 68 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 68 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 68 G C 1.568 176.425 174.900 -0.071 0.000 1.171 68 G CA 1.156 46.231 45.100 -0.041 0.000 0.775 68 G HN 0.382 nan 8.290 nan 0.000 0.543 69 G N 0.779 109.521 108.800 -0.097 0.000 2.418 69 G HA2 0.045 4.005 3.960 0.000 0.000 0.217 69 G HA3 0.045 4.005 3.960 0.000 0.000 0.217 69 G C 1.791 176.532 174.900 -0.265 0.000 1.158 69 G CA 1.391 46.389 45.100 -0.171 0.000 0.771 69 G HN 0.605 nan 8.290 nan 0.000 0.545 70 G N -0.174 108.470 108.800 -0.259 0.000 2.422 70 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 70 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 70 G C 1.627 176.435 174.900 -0.154 0.000 1.146 70 G CA 1.388 46.312 45.100 -0.294 0.000 0.769 70 G HN 0.538 nan 8.290 nan 0.000 0.547 71 H N 0.863 119.860 119.070 -0.121 0.000 2.321 71 H HA 0.065 4.621 4.556 0.000 0.000 0.300 71 H C 2.493 177.758 175.328 -0.106 0.000 1.087 71 H CA 1.428 57.472 56.048 -0.007 0.000 1.319 71 H CB -0.316 29.464 29.762 0.031 0.000 1.379 71 H HN 0.335 nan 8.280 nan 0.000 0.501 72 I N 0.256 120.663 120.570 -0.270 0.000 2.163 72 I HA -0.321 3.849 4.170 0.000 0.000 0.243 72 I C 2.038 177.938 176.117 -0.360 0.000 1.085 72 I CA 1.508 62.607 61.300 -0.335 0.000 1.347 72 I CB -0.291 37.541 38.000 -0.281 0.000 1.044 72 I HN 0.316 nan 8.210 nan 0.000 0.408 73 N N -0.021 118.380 118.700 -0.497 0.000 2.135 73 N HA -0.154 4.586 4.740 0.000 0.000 0.186 73 N C 1.837 176.956 175.510 -0.652 0.000 1.027 73 N CA 1.447 54.061 53.050 -0.728 0.000 0.849 73 N CB -0.697 36.920 38.487 -1.451 0.000 1.002 73 N HN 0.494 nan 8.380 nan 0.000 0.425 74 H N 0.142 118.875 119.070 -0.562 0.000 2.387 74 H HA 0.071 4.627 4.556 0.000 0.000 0.299 74 H C 2.070 176.909 175.328 -0.816 0.000 1.090 74 H CA 1.484 57.059 56.048 -0.789 0.000 1.332 74 H CB 0.154 29.266 29.762 -1.085 0.000 1.386 74 H HN 0.120 nan 8.280 nan 0.000 0.516 75 S N 0.153 115.681 115.700 -0.286 0.000 2.368 75 S HA -0.131 4.339 4.470 0.000 0.000 0.225 75 S C 2.169 176.775 174.600 0.010 0.000 1.030 75 S CA 1.119 59.351 58.200 0.052 0.000 0.999 75 S CB -0.138 63.074 63.200 0.020 0.000 0.844 75 S HN 0.281 nan 8.310 nan 0.000 0.459 76 I N 0.395 120.939 120.570 -0.043 0.000 2.179 76 I HA -0.175 3.995 4.170 0.000 0.000 0.242 76 I C 2.129 178.318 176.117 0.119 0.000 1.088 76 I CA 1.144 62.486 61.300 0.070 0.000 1.357 76 I CB -0.352 37.729 38.000 0.135 0.000 1.051 76 I HN 0.202 nan 8.210 nan 0.000 0.409 77 F N 1.066 120.923 119.950 -0.155 0.000 2.126 77 F HA -0.249 4.278 4.527 0.000 0.000 0.299 77 F C 2.066 177.872 175.800 0.009 0.000 1.096 77 F CA 1.438 59.363 58.000 -0.125 0.000 1.255 77 F CB -0.681 38.201 39.000 -0.197 0.000 0.997 77 F HN 0.060 nan 8.300 nan 0.000 0.479 78 W N 0.083 121.492 121.300 0.183 0.000 2.363 78 W HA -0.195 4.465 4.660 0.000 0.000 0.296 78 W C 2.663 179.231 176.519 0.082 0.000 1.212 78 W CA 1.203 58.599 57.345 0.086 0.000 1.260 78 W CB -1.258 28.264 29.460 0.104 0.000 1.131 78 W HN 0.094 nan 8.180 nan 0.000 0.530 79 T N -2.630 112.086 114.554 0.270 0.000 3.035 79 T HA -0.079 4.271 4.350 0.000 0.000 0.268 79 T C 1.113 175.885 174.700 0.120 0.000 1.109 79 T CA 1.206 63.417 62.100 0.185 0.000 1.119 79 T CB -0.713 68.243 68.868 0.146 0.000 0.900 79 T HN 0.266 nan 8.240 nan 0.000 0.503 80 N N 0.364 119.102 118.700 0.064 0.000 2.461 80 N HA 0.253 4.993 4.740 0.000 0.000 0.188 80 N C -0.289 175.138 175.510 -0.137 0.000 1.134 80 N CA -0.034 53.001 53.050 -0.026 0.000 0.878 80 N CB 0.011 38.492 38.487 -0.011 0.000 0.972 80 N HN 0.428 nan 8.380 nan 0.000 0.456 81 L N -0.516 120.655 121.223 -0.088 0.000 2.333 81 L HA 0.567 4.907 4.340 0.000 0.000 0.269 81 L C -0.221 176.584 176.870 -0.108 0.000 1.010 81 L CA -0.709 54.030 54.840 -0.168 0.000 0.818 81 L CB 2.010 43.933 42.059 -0.227 0.000 1.306 81 L HN -0.206 nan 8.230 nan 0.000 0.430 82 S N 0.603 116.166 115.700 -0.229 0.000 2.543 82 S HA 0.462 4.932 4.470 0.000 0.000 0.274 82 S C -2.435 172.038 174.600 -0.211 0.000 1.149 82 S CA -0.876 57.200 58.200 -0.206 0.000 0.866 82 S CB 2.036 65.210 63.200 -0.044 0.000 1.111 82 S HN 0.406 nan 8.310 nan 0.000 0.457 83 P HA 0.055 nan 4.420 nan 0.000 0.226 83 P C 0.120 177.406 177.300 -0.024 0.000 1.153 83 P CA 0.788 63.829 63.100 -0.098 0.000 0.777 83 P CB -0.116 31.542 31.700 -0.071 0.000 0.794 84 N N -0.212 118.480 118.700 -0.013 0.000 2.321 84 N HA 0.145 4.885 4.740 0.000 0.000 0.242 84 N C 1.024 176.552 175.510 0.030 0.000 1.141 84 N CA 0.111 53.173 53.050 0.020 0.000 0.864 84 N CB 0.741 39.247 38.487 0.032 0.000 1.100 84 N HN 0.134 nan 8.380 nan 0.000 0.510 85 G N -0.747 108.054 108.800 0.003 0.000 2.736 85 G HA2 0.664 4.624 3.960 0.000 0.000 0.229 85 G HA3 0.664 4.624 3.960 0.000 0.000 0.229 85 G C 0.360 175.293 174.900 0.054 0.000 1.380 85 G CA 0.021 45.123 45.100 0.004 0.000 1.040 85 G HN 0.324 nan 8.290 nan 0.000 0.568 86 G N -2.532 106.310 108.800 0.071 0.000 2.660 86 G HA2 0.484 4.444 3.960 0.000 0.000 0.247 86 G HA3 0.484 4.444 3.960 0.000 0.000 0.247 86 G C 0.920 176.046 174.900 0.376 0.000 1.328 86 G CA 0.490 45.704 45.100 0.189 0.000 0.884 86 G HN 2.743 nan 8.290 nan 0.000 0.531 87 G N -0.931 108.052 108.800 0.305 0.000 2.569 87 G HA2 0.092 4.052 3.960 0.000 0.000 0.259 87 G HA3 0.092 4.052 3.960 0.000 0.000 0.259 87 G C -0.007 174.946 174.900 0.088 0.000 1.263 87 G CA 1.018 46.224 45.100 0.176 0.000 0.928 87 G HN 1.540 nan 8.290 nan 0.000 0.572 88 E N 1.668 121.669 120.200 -0.332 0.000 2.212 88 E HA 0.503 4.853 4.350 0.000 0.000 0.270 88 E C -2.227 173.784 176.600 -0.982 0.000 0.956 88 E CA -1.644 54.149 56.400 -1.013 0.000 0.825 88 E CB 1.937 30.980 29.700 -1.094 0.000 1.167 88 E HN 0.434 nan 8.360 nan 0.000 0.400 89 P HA 0.067 nan 4.420 nan 0.000 0.272 89 P C -0.948 176.060 177.300 -0.486 0.000 1.223 89 P CA -0.062 62.456 63.100 -0.969 0.000 0.784 89 P CB 0.825 31.914 31.700 -1.019 0.000 0.923 90 K N 0.710 120.965 120.400 -0.241 0.000 2.098 90 K HA 0.593 4.913 4.320 0.000 0.000 0.258 90 K C 0.713 177.241 176.600 -0.120 0.000 0.973 90 K CA -0.104 56.090 56.287 -0.155 0.000 0.898 90 K CB 0.766 33.222 32.500 -0.073 0.000 1.057 90 K HN 0.826 nan 8.250 nan 0.000 0.447 91 G N 1.086 109.827 108.800 -0.097 0.000 2.584 91 G HA2 -0.325 3.635 3.960 0.000 0.000 0.229 91 G HA3 -0.325 3.635 3.960 0.000 0.000 0.229 91 G C 0.652 175.506 174.900 -0.078 0.000 1.320 91 G CA 0.313 45.377 45.100 -0.060 0.000 0.891 91 G HN 0.765 nan 8.290 nan 0.000 0.573 92 E N -0.585 119.597 120.200 -0.030 0.000 2.204 92 E HA -0.064 4.287 4.350 0.000 0.000 0.194 92 E C 2.654 179.148 176.600 -0.177 0.000 0.989 92 E CA 1.438 57.826 56.400 -0.020 0.000 0.824 92 E CB -0.122 29.656 29.700 0.130 0.000 0.756 92 E HN 0.527 nan 8.360 nan 0.000 0.477 93 L N 0.865 121.905 121.223 -0.305 0.000 2.079 93 L HA -0.165 4.175 4.340 0.000 0.000 0.210 93 L C 2.192 178.836 176.870 -0.376 0.000 1.081 93 L CA 1.380 55.889 54.840 -0.552 0.000 0.752 93 L CB -0.535 41.286 42.059 -0.397 0.000 0.896 93 L HN 0.277 nan 8.230 nan 0.000 0.433 94 L N -0.673 120.370 121.223 -0.299 0.000 2.093 94 L HA -0.116 4.224 4.340 0.000 0.000 0.208 94 L C 2.382 179.155 176.870 -0.161 0.000 1.085 94 L CA 1.577 56.258 54.840 -0.265 0.000 0.755 94 L CB -0.767 41.118 42.059 -0.290 0.000 0.904 94 L HN 0.281 nan 8.230 nan 0.000 0.435 95 E N 0.121 120.244 120.200 -0.129 0.000 2.110 95 E HA -0.154 4.196 4.350 0.000 0.000 0.193 95 E C 2.233 178.803 176.600 -0.051 0.000 0.988 95 E CA 1.266 57.625 56.400 -0.068 0.000 0.804 95 E CB -0.554 29.124 29.700 -0.037 0.000 0.745 95 E HN 0.617 nan 8.360 nan 0.000 0.458 96 A N 1.180 123.953 122.820 -0.078 0.000 1.902 96 A HA -0.127 4.193 4.320 0.000 0.000 0.217 96 A C 2.350 179.909 177.584 -0.042 0.000 1.181 96 A CA 1.018 53.037 52.037 -0.030 0.000 0.623 96 A CB -0.634 18.345 19.000 -0.035 0.000 0.818 96 A HN 0.169 nan 8.150 nan 0.000 0.443 97 I N -0.468 120.062 120.570 -0.068 0.000 2.226 97 I HA -0.287 3.883 4.170 0.000 0.000 0.245 97 I C 2.454 178.633 176.117 0.104 0.000 1.100 97 I CA 1.619 62.949 61.300 0.050 0.000 1.374 97 I CB -0.224 37.690 38.000 -0.143 0.000 1.057 97 I HN 0.299 nan 8.210 nan 0.000 0.413 98 K N 0.218 120.636 120.400 0.030 0.000 2.057 98 K HA -0.201 4.119 4.320 0.000 0.000 0.207 98 K C 2.266 178.868 176.600 0.003 0.000 1.049 98 K CA 1.121 57.430 56.287 0.038 0.000 0.931 98 K CB -0.242 32.264 32.500 0.009 0.000 0.714 98 K HN 0.237 nan 8.250 nan 0.000 0.440 99 R N 1.140 121.623 120.500 -0.029 0.000 2.081 99 R HA -0.166 4.174 4.340 0.000 0.000 0.235 99 R C 0.948 177.167 176.300 -0.136 0.000 1.131 99 R CA 2.013 58.080 56.100 -0.055 0.000 0.960 99 R CB 0.017 30.298 30.300 -0.032 0.000 0.856 99 R HN 0.133 nan 8.270 nan 0.000 0.436 100 D N -1.286 118.962 120.400 -0.253 0.000 2.327 100 D HA 0.001 4.641 4.640 0.000 0.000 0.205 100 D C 0.711 176.557 176.300 -0.758 0.000 0.989 100 D CA 0.829 54.475 54.000 -0.590 0.000 0.873 100 D CB 0.299 40.562 40.800 -0.894 0.000 0.955 100 D HN 0.281 nan 8.370 nan 0.000 0.515 101 F N -1.234 118.716 119.950 0.001 0.000 2.798 101 F HA 0.320 4.846 4.527 -0.000 0.000 0.328 101 F C 1.826 177.638 175.800 0.019 0.000 1.098 101 F CA 0.029 58.048 58.000 0.031 0.000 1.172 101 F CB 1.388 40.455 39.000 0.111 0.000 1.072 101 F HN 0.009 nan 8.300 nan 0.000 0.555 102 G N 0.896 109.761 108.800 0.109 0.000 2.420 102 G HA2 -0.243 3.717 3.960 0.000 0.000 0.221 102 G HA3 -0.243 3.717 3.960 0.000 0.000 0.221 102 G C 0.262 175.207 174.900 0.075 0.000 1.117 102 G CA 0.178 45.320 45.100 0.070 0.000 0.657 102 G HN 0.804 nan 8.290 nan 0.000 0.512 103 S N -1.481 114.289 115.700 0.117 0.000 2.595 103 S HA 0.606 5.076 4.470 0.000 0.000 0.270 103 S C 0.250 174.945 174.600 0.159 0.000 1.145 103 S CA 0.399 58.663 58.200 0.107 0.000 0.825 103 S CB 0.973 64.212 63.200 0.064 0.000 1.107 103 S HN 1.276 nan 8.310 nan 0.000 0.461 104 F N 1.787 121.739 119.950 0.004 0.000 2.126 104 F HA -0.026 4.501 4.527 0.000 0.000 0.299 104 F C 1.661 177.464 175.800 0.004 0.000 1.096 104 F CA 2.251 60.260 58.000 0.015 0.000 1.255 104 F CB -0.462 38.490 39.000 -0.080 0.000 0.997 104 F HN 0.711 nan 8.300 nan 0.000 0.479 105 D N 0.112 120.469 120.400 -0.072 0.000 2.144 105 D HA -0.188 4.452 4.640 0.000 0.000 0.199 105 D C 2.197 178.347 176.300 -0.251 0.000 0.984 105 D CA 1.283 55.146 54.000 -0.228 0.000 0.834 105 D CB -0.329 40.414 40.800 -0.096 0.000 0.955 105 D HN 0.301 nan 8.370 nan 0.000 0.465 106 K N -0.531 119.805 120.400 -0.106 0.000 2.155 106 K HA -0.098 4.222 4.320 0.000 0.000 0.203 106 K C 1.979 178.502 176.600 -0.127 0.000 1.052 106 K CA 0.397 56.637 56.287 -0.078 0.000 0.948 106 K CB -0.147 32.370 32.500 0.029 0.000 0.728 106 K HN 0.075 nan 8.250 nan 0.000 0.448 107 F N 1.704 121.488 119.950 -0.277 0.000 2.134 107 F HA -0.146 4.381 4.527 0.000 0.000 0.299 107 F C 1.941 177.438 175.800 -0.505 0.000 1.097 107 F CA 1.651 59.367 58.000 -0.473 0.000 1.264 107 F CB -0.244 38.496 39.000 -0.434 0.000 1.001 107 F HN -0.130 nan 8.300 nan 0.000 0.479 108 K N 0.377 120.142 120.400 -1.058 0.000 2.057 108 K HA -0.213 4.108 4.320 0.000 0.000 0.207 108 K C 2.097 178.291 176.600 -0.675 0.000 1.049 108 K CA 1.992 57.509 56.287 -1.284 0.000 0.931 108 K CB -0.285 31.316 32.500 -1.498 0.000 0.714 108 K HN 0.429 nan 8.250 nan 0.000 0.440 109 E N 0.093 120.008 120.200 -0.475 0.000 2.110 109 E HA -0.190 4.160 4.350 0.000 0.000 0.193 109 E C 1.847 178.312 176.600 -0.225 0.000 0.988 109 E CA 1.429 57.663 56.400 -0.277 0.000 0.804 109 E CB 0.140 29.722 29.700 -0.197 0.000 0.745 109 E HN 0.272 nan 8.360 nan 0.000 0.458 110 K N 0.119 120.359 120.400 -0.267 0.000 2.103 110 K HA -0.095 4.225 4.320 0.000 0.000 0.204 110 K C 2.086 178.562 176.600 -0.207 0.000 1.052 110 K CA 0.541 56.713 56.287 -0.191 0.000 0.945 110 K CB -0.027 32.377 32.500 -0.159 0.000 0.722 110 K HN 0.028 nan 8.250 nan 0.000 0.443 111 L N 1.239 122.254 121.223 -0.346 0.000 2.109 111 L HA -0.084 4.256 4.340 0.000 0.000 0.207 111 L C 1.906 178.705 176.870 -0.118 0.000 1.086 111 L CA 1.835 56.542 54.840 -0.223 0.000 0.760 111 L CB -0.579 41.291 42.059 -0.315 0.000 0.910 111 L HN 0.067 nan 8.230 nan 0.000 0.437 112 T N -0.017 114.492 114.554 -0.075 0.000 2.684 112 T HA -0.188 4.162 4.350 0.000 0.000 0.267 112 T C 1.915 176.567 174.700 -0.080 0.000 1.036 112 T CA 1.459 63.534 62.100 -0.041 0.000 1.148 112 T CB -0.526 68.336 68.868 -0.010 0.000 0.863 112 T HN 0.520 nan 8.240 nan 0.000 0.436 113 A N 1.356 124.125 122.820 -0.084 0.000 1.902 113 A HA 0.148 4.468 4.320 0.000 0.000 0.217 113 A C 2.629 180.183 177.584 -0.050 0.000 1.181 113 A CA 1.838 53.836 52.037 -0.064 0.000 0.623 113 A CB -1.046 17.920 19.000 -0.057 0.000 0.818 113 A HN 0.515 nan 8.150 nan 0.000 0.443 114 A N -0.703 122.089 122.820 -0.046 0.000 1.930 114 A HA -0.024 4.296 4.320 0.000 0.000 0.217 114 A C 2.418 179.984 177.584 -0.030 0.000 1.175 114 A CA 1.987 54.014 52.037 -0.017 0.000 0.627 114 A CB -0.663 18.345 19.000 0.013 0.000 0.815 114 A HN 0.451 nan 8.150 nan 0.000 0.443 115 S N -0.533 115.126 115.700 -0.067 0.000 2.371 115 S HA -0.078 4.392 4.470 0.000 0.000 0.224 115 S C 1.838 176.383 174.600 -0.092 0.000 1.029 115 S CA 1.217 59.360 58.200 -0.096 0.000 0.978 115 S CB -0.329 62.777 63.200 -0.156 0.000 0.833 115 S HN 0.316 nan 8.310 nan 0.000 0.466 116 V N 1.848 121.707 119.914 -0.090 0.000 2.490 116 V HA -0.110 4.010 4.120 0.000 0.000 0.250 116 V C 2.513 178.572 176.094 -0.058 0.000 1.061 116 V CA 1.816 64.065 62.300 -0.085 0.000 1.064 116 V CB -1.311 30.462 31.823 -0.082 0.000 0.670 116 V HN 0.596 nan 8.190 nan 0.000 0.461 117 G N -0.335 108.438 108.800 -0.045 0.000 2.509 117 G HA2 -0.086 3.874 3.960 0.000 0.000 0.218 117 G HA3 -0.086 3.874 3.960 0.000 0.000 0.218 117 G C 0.737 175.622 174.900 -0.025 0.000 1.124 117 G CA 0.200 45.283 45.100 -0.028 0.000 0.776 117 G HN 0.392 nan 8.290 nan 0.000 0.547 118 V N 1.329 121.223 119.914 -0.032 0.000 2.485 118 V HA 0.067 4.187 4.120 0.000 0.000 0.287 118 V C 0.087 176.151 176.094 -0.050 0.000 1.022 118 V CA 0.338 62.618 62.300 -0.035 0.000 1.067 118 V CB 0.862 32.657 31.823 -0.046 0.000 0.967 118 V HN 0.378 nan 8.190 nan 0.000 0.479 119 Q N 4.004 123.776 119.800 -0.047 0.000 2.340 119 Q HA 0.578 4.918 4.340 0.000 0.000 0.259 119 Q C 0.736 176.685 176.000 -0.085 0.000 0.964 119 Q CA 0.420 56.191 55.803 -0.053 0.000 0.900 119 Q CB 1.645 30.362 28.738 -0.035 0.000 1.228 119 Q HN 1.091 nan 8.270 nan 0.000 0.449 120 G N 1.988 110.719 108.800 -0.115 0.000 2.508 120 G HA2 -0.211 3.749 3.960 0.000 0.000 0.220 120 G HA3 -0.211 3.749 3.960 0.000 0.000 0.220 120 G C -0.582 174.134 174.900 -0.307 0.000 1.287 120 G CA -0.662 44.325 45.100 -0.188 0.000 0.916 120 G HN 0.518 nan 8.290 nan 0.000 0.574 121 S N 0.280 115.679 115.700 -0.503 0.000 2.585 121 S HA 0.860 5.331 4.470 0.000 0.000 0.277 121 S C 0.721 174.959 174.600 -0.605 0.000 1.241 121 S CA 0.883 58.511 58.200 -0.954 0.000 1.041 121 S CB 1.225 63.226 63.200 -1.998 0.000 0.987 121 S HN 2.302 nan 8.310 nan 0.000 0.512 122 G N 0.492 109.002 108.800 -0.483 0.000 2.344 122 G HA2 0.405 4.365 3.960 0.000 0.000 0.282 122 G HA3 0.405 4.365 3.960 0.000 0.000 0.282 122 G C -2.661 172.255 174.900 0.027 0.000 1.281 122 G CA -0.897 44.251 45.100 0.080 0.000 0.877 122 G HN 0.544 nan 8.290 nan 0.000 0.494 123 W N -0.388 120.922 121.300 0.016 0.000 3.022 123 W HA 0.660 5.320 4.660 -0.000 0.000 0.335 123 W C 0.318 176.716 176.519 -0.202 0.000 1.133 123 W CA -0.133 57.112 57.345 -0.167 0.000 1.219 123 W CB 2.334 31.651 29.460 -0.239 0.000 1.409 123 W HN 0.931 nan 8.180 nan 0.000 0.507 124 G N 0.893 109.614 108.800 -0.133 0.000 2.371 124 G HA2 0.625 4.585 3.960 0.000 0.000 0.326 124 G HA3 0.625 4.585 3.960 0.000 0.000 0.326 124 G C -2.057 172.692 174.900 -0.251 0.000 1.127 124 G CA -0.504 44.541 45.100 -0.091 0.000 0.885 124 G HN 0.466 nan 8.290 nan 0.000 0.477 125 W N 0.952 122.332 121.300 0.133 0.000 2.883 125 W HA 0.472 5.132 4.660 -0.000 0.000 0.335 125 W C -0.690 175.935 176.519 0.177 0.000 1.083 125 W CA -0.912 56.522 57.345 0.149 0.000 1.233 125 W CB 2.396 31.929 29.460 0.121 0.000 1.412 125 W HN 0.433 nan 8.180 nan 0.000 0.490 126 L N 3.749 125.282 121.223 0.516 0.000 2.260 126 L HA 0.829 5.169 4.340 0.000 0.000 0.289 126 L C 0.101 177.261 176.870 0.484 0.000 1.057 126 L CA 0.235 55.376 54.840 0.502 0.000 0.811 126 L CB 0.039 42.435 42.059 0.561 0.000 1.184 126 L HN 0.451 nan 8.230 nan 0.000 0.429 127 G N 3.413 112.456 108.800 0.405 0.000 2.644 127 G HA2 0.500 4.460 3.960 0.000 0.000 0.307 127 G HA3 0.500 4.460 3.960 0.000 0.000 0.307 127 G C -1.765 173.362 174.900 0.378 0.000 1.250 127 G CA -0.545 44.746 45.100 0.318 0.000 0.996 127 G HN 0.450 nan 8.290 nan 0.000 0.489 128 F N 1.098 121.151 119.950 0.173 0.000 2.467 128 F HA 0.464 4.991 4.527 0.000 0.000 0.336 128 F C -0.109 175.751 175.800 0.100 0.000 1.123 128 F CA -1.269 56.832 58.000 0.167 0.000 0.964 128 F CB 1.942 41.032 39.000 0.150 0.000 1.136 128 F HN 0.340 nan 8.300 nan 0.000 0.447 129 N N 5.929 124.357 118.700 -0.454 0.000 2.469 129 N HA 0.130 4.870 4.740 0.000 0.000 0.239 129 N C 0.548 175.759 175.510 -0.498 0.000 1.053 129 N CA 0.116 52.971 53.050 -0.323 0.000 0.937 129 N CB 0.958 39.321 38.487 -0.206 0.000 1.163 129 N HN 0.764 nan 8.380 nan 0.000 0.509 130 K N 2.023 122.350 120.400 -0.121 0.000 2.148 130 K HA -0.113 4.207 4.320 0.000 0.000 0.204 130 K C 1.323 177.887 176.600 -0.060 0.000 1.050 130 K CA 0.885 57.200 56.287 0.047 0.000 0.942 130 K CB 0.273 32.851 32.500 0.130 0.000 0.724 130 K HN 0.610 nan 8.250 nan 0.000 0.446 131 E N 0.674 120.810 120.200 -0.107 0.000 2.072 131 E HA -0.160 4.190 4.350 0.000 0.000 0.191 131 E C 1.740 178.230 176.600 -0.184 0.000 0.985 131 E CA 0.904 57.238 56.400 -0.110 0.000 0.801 131 E CB 0.317 29.963 29.700 -0.090 0.000 0.750 131 E HN 0.093 nan 8.360 nan 0.000 0.452 132 R N -0.778 119.524 120.500 -0.329 0.000 2.280 132 R HA 0.076 4.416 4.340 0.000 0.000 0.195 132 R C 1.028 176.990 176.300 -0.563 0.000 0.935 132 R CA 0.768 56.556 56.100 -0.520 0.000 1.033 132 R CB 0.279 30.023 30.300 -0.927 0.000 0.964 132 R HN 0.298 nan 8.270 nan 0.000 0.489 133 G N 2.868 111.392 108.800 -0.460 0.000 2.314 133 G HA2 -0.279 3.681 3.960 0.000 0.000 0.292 133 G HA3 -0.279 3.681 3.960 0.000 0.000 0.292 133 G C -0.098 174.630 174.900 -0.287 0.000 1.059 133 G CA 1.128 46.073 45.100 -0.257 0.000 0.982 133 G HN 0.727 nan 8.290 nan 0.000 0.505 134 H N -3.143 115.547 119.070 -0.633 0.000 2.960 134 H HA 0.670 5.226 4.556 0.000 0.000 0.323 134 H C -0.076 174.987 175.328 -0.442 0.000 1.326 134 H CA -1.584 54.256 56.048 -0.346 0.000 1.124 134 H CB 1.050 30.703 29.762 -0.182 0.000 1.853 134 H HN 0.123 nan 8.280 nan 0.000 0.536 135 L N 0.793 122.083 121.223 0.112 0.000 2.464 135 L HA 0.229 4.569 4.340 0.000 0.000 0.264 135 L C 0.045 177.006 176.870 0.151 0.000 1.199 135 L CA 0.142 55.111 54.840 0.214 0.000 0.818 135 L CB 0.758 43.020 42.059 0.340 0.000 1.102 135 L HN 0.616 nan 8.230 nan 0.000 0.473 136 Q N 1.441 121.432 119.800 0.319 0.000 2.320 136 Q HA 0.483 4.823 4.340 0.000 0.000 0.272 136 Q C -1.566 174.665 176.000 0.385 0.000 1.023 136 Q CA -0.497 55.488 55.803 0.303 0.000 0.855 136 Q CB 2.249 31.098 28.738 0.185 0.000 1.367 136 Q HN 0.512 nan 8.270 nan 0.000 0.406 137 I N 2.507 123.307 120.570 0.384 0.000 2.385 137 I HA 0.755 4.925 4.170 0.000 0.000 0.294 137 I C -0.289 175.965 176.117 0.229 0.000 0.988 137 I CA -0.387 61.089 61.300 0.293 0.000 1.265 137 I CB 1.608 39.728 38.000 0.201 0.000 1.388 137 I HN 0.702 nan 8.210 nan 0.000 0.480 138 A N 4.832 127.801 122.820 0.249 0.000 2.539 138 A HA 0.907 5.227 4.320 0.000 0.000 0.296 138 A C -1.168 176.574 177.584 0.264 0.000 1.073 138 A CA -0.598 51.570 52.037 0.217 0.000 0.700 138 A CB 1.679 20.791 19.000 0.188 0.000 1.296 138 A HN 0.743 nan 8.150 nan 0.000 0.405 139 A N 0.004 122.950 122.820 0.211 0.000 2.340 139 A HA 0.692 5.012 4.320 0.000 0.000 0.331 139 A C -0.481 177.250 177.584 0.245 0.000 1.140 139 A CA -0.408 51.761 52.037 0.220 0.000 0.801 139 A CB 0.618 19.693 19.000 0.124 0.000 1.234 139 A HN 1.267 nan 8.150 nan 0.000 0.469 140 C N 2.789 122.279 119.300 0.316 0.000 2.563 140 C HA 0.752 5.212 4.460 0.000 0.000 0.314 140 C C -2.465 172.685 174.990 0.267 0.000 1.199 140 C CA -0.953 58.232 59.018 0.279 0.000 1.564 140 C CB 1.729 29.669 27.740 0.333 0.000 2.173 140 C HN 0.758 nan 8.230 nan 0.000 0.485 141 P HA 0.254 nan 4.420 nan 0.000 0.281 141 P C -0.009 177.452 177.300 0.269 0.000 1.249 141 P CA 0.403 63.604 63.100 0.169 0.000 0.810 141 P CB 0.658 32.424 31.700 0.110 0.000 1.008 142 N N 1.160 120.011 118.700 0.252 0.000 1.194 142 N HA -0.233 4.507 4.740 0.000 0.000 0.131 142 N C 0.756 176.760 175.510 0.823 0.000 0.688 142 N CA 1.158 54.515 53.050 0.511 0.000 0.927 142 N CB -1.342 37.441 38.487 0.493 0.000 1.224 142 N HN 0.584 nan 8.380 nan 0.000 0.529 143 Q N 1.567 121.712 119.800 0.575 0.000 2.188 143 Q HA 0.199 4.539 4.340 0.000 0.000 0.212 143 Q C -0.904 175.143 176.000 0.080 0.000 0.846 143 Q CA -0.013 55.927 55.803 0.227 0.000 0.989 143 Q CB -0.123 28.495 28.738 -0.201 0.000 1.114 143 Q HN 0.416 nan 8.270 nan 0.000 0.488 144 D N 3.959 124.457 120.400 0.164 0.000 2.520 144 D HA 0.015 4.655 4.640 0.000 0.000 0.243 144 D C -2.111 174.164 176.300 -0.041 0.000 1.160 144 D CA -0.568 53.473 54.000 0.068 0.000 0.877 144 D CB 0.659 41.520 40.800 0.102 0.000 1.150 144 D HN 0.112 nan 8.370 nan 0.000 0.494 145 P HA 0.041 nan 4.420 nan 0.000 0.281 145 P C 0.684 177.796 177.300 -0.312 0.000 1.249 145 P CA -0.676 62.260 63.100 -0.273 0.000 0.810 145 P CB 1.305 32.844 31.700 -0.269 0.000 1.008 146 L N 2.402 123.278 121.223 -0.579 0.000 1.994 146 L HA -0.180 4.160 4.340 0.000 0.000 0.208 146 L C 2.744 179.404 176.870 -0.349 0.000 1.071 146 L CA 2.058 56.548 54.840 -0.584 0.000 0.745 146 L CB -1.118 40.281 42.059 -1.099 0.000 0.892 146 L HN 0.446 nan 8.230 nan 0.000 0.431 147 Q N -1.131 118.462 119.800 -0.345 0.000 2.046 147 Q HA -0.126 4.214 4.340 0.000 0.000 0.200 147 Q C 1.987 177.899 176.000 -0.147 0.000 0.975 147 Q CA 1.454 57.133 55.803 -0.208 0.000 0.836 147 Q CB -0.442 28.185 28.738 -0.184 0.000 0.896 147 Q HN 0.618 nan 8.270 nan 0.000 0.428 148 G N -0.518 108.191 108.800 -0.152 0.000 2.471 148 G HA2 -0.219 3.741 3.960 0.000 0.000 0.219 148 G HA3 -0.219 3.741 3.960 0.000 0.000 0.219 148 G C 1.304 176.157 174.900 -0.078 0.000 1.125 148 G CA 1.389 46.428 45.100 -0.103 0.000 0.775 148 G HN 0.558 nan 8.290 nan 0.000 0.548 149 T N -3.701 110.800 114.554 -0.088 0.000 2.969 149 T HA 0.100 4.450 4.350 0.000 0.000 0.250 149 T C 1.964 176.639 174.700 -0.042 0.000 1.021 149 T CA 1.411 63.481 62.100 -0.049 0.000 1.003 149 T CB 0.333 69.183 68.868 -0.030 0.000 1.040 149 T HN 0.276 nan 8.240 nan 0.000 0.492 150 T N -2.988 111.529 114.554 -0.063 0.000 2.969 150 T HA 0.517 4.867 4.350 0.000 0.000 0.258 150 T C 1.965 176.639 174.700 -0.043 0.000 0.962 150 T CA 0.872 62.947 62.100 -0.042 0.000 0.903 150 T CB 0.056 68.901 68.868 -0.037 0.000 1.177 150 T HN 0.912 nan 8.240 nan 0.000 0.511 151 G N 1.793 110.556 108.800 -0.062 0.000 2.225 151 G HA2 -0.215 3.745 3.960 0.000 0.000 0.254 151 G HA3 -0.215 3.745 3.960 0.000 0.000 0.254 151 G C 0.007 174.881 174.900 -0.043 0.000 0.988 151 G CA 0.236 45.306 45.100 -0.049 0.000 0.625 151 G HN 0.671 nan 8.290 nan 0.000 0.527 152 L N 1.763 122.955 121.223 -0.051 0.000 2.439 152 L HA 0.356 4.696 4.340 0.000 0.000 0.269 152 L C 0.908 177.750 176.870 -0.047 0.000 1.179 152 L CA -0.779 54.048 54.840 -0.022 0.000 0.828 152 L CB 0.460 42.516 42.059 -0.005 0.000 1.106 152 L HN 0.004 nan 8.230 nan 0.000 0.467 153 I N 4.242 124.840 120.570 0.046 0.000 2.352 153 I HA 0.213 4.383 4.170 0.000 0.000 0.290 153 I C -1.933 174.192 176.117 0.013 0.000 1.036 153 I CA -2.494 58.820 61.300 0.024 0.000 1.336 153 I CB 0.626 38.688 38.000 0.105 0.000 1.407 153 I HN 0.285 nan 8.210 nan 0.000 0.497 154 P HA 0.205 nan 4.420 nan 0.000 0.271 154 P C 0.222 177.611 177.300 0.147 0.000 1.220 154 P CA -0.084 62.940 63.100 -0.126 0.000 0.768 154 P CB 1.606 32.981 31.700 -0.542 0.000 0.848 155 L N 2.130 123.547 121.223 0.323 0.000 2.515 155 L HA 0.303 4.643 4.340 0.000 0.000 0.202 155 L C 0.667 177.763 176.870 0.375 0.000 1.056 155 L CA 0.349 55.389 54.840 0.334 0.000 0.847 155 L CB 0.016 42.296 42.059 0.368 0.000 1.131 155 L HN 0.251 nan 8.230 nan 0.000 0.484 156 L N 0.562 122.063 121.223 0.465 0.000 2.476 156 L HA 0.763 5.103 4.340 0.000 0.000 0.269 156 L C -0.585 176.452 176.870 0.279 0.000 0.965 156 L CA -0.237 54.806 54.840 0.338 0.000 0.845 156 L CB 1.597 43.833 42.059 0.295 0.000 1.259 156 L HN -0.042 nan 8.230 nan 0.000 0.403 157 G N 5.388 114.170 108.800 -0.029 0.000 2.448 157 G HA2 0.675 4.635 3.960 0.000 0.000 0.324 157 G HA3 0.675 4.635 3.960 0.000 0.000 0.324 157 G C -1.314 173.428 174.900 -0.264 0.000 1.203 157 G CA -0.475 44.152 45.100 -0.789 0.000 0.954 157 G HN 0.400 nan 8.290 nan 0.000 0.480 158 I N 2.066 122.394 120.570 -0.403 0.000 2.411 158 I HA 0.215 4.385 4.170 0.000 0.000 0.284 158 I C -0.706 175.024 176.117 -0.644 0.000 1.012 158 I CA -1.174 59.915 61.300 -0.351 0.000 1.119 158 I CB 1.352 39.135 38.000 -0.361 0.000 1.261 158 I HN 0.372 nan 8.210 nan 0.000 0.448 159 D N 6.064 125.732 120.400 -1.220 0.000 2.371 159 D HA 0.155 4.795 4.640 0.000 0.000 0.256 159 D C 0.776 176.691 176.300 -0.641 0.000 1.193 159 D CA 0.138 53.119 54.000 -1.698 0.000 0.881 159 D CB 1.261 40.855 40.800 -2.011 0.000 1.143 159 D HN 0.393 nan 8.370 nan 0.000 0.473 160 V N 1.482 121.094 119.914 -0.502 0.000 3.159 160 V HA 0.357 4.477 4.120 0.000 0.000 0.333 160 V C 0.228 176.270 176.094 -0.087 0.000 1.424 160 V CA -1.022 61.215 62.300 -0.104 0.000 1.125 160 V CB -1.097 30.680 31.823 -0.077 0.000 1.075 160 V HN 0.271 nan 8.190 nan 0.000 0.482 161 W N 1.757 122.715 121.300 -0.569 0.000 2.209 161 W HA 0.249 4.909 4.660 0.000 0.000 0.344 161 W C 1.633 177.713 176.519 -0.730 0.000 1.285 161 W CA 0.443 57.411 57.345 -0.627 0.000 1.267 161 W CB 0.290 29.125 29.460 -1.043 0.000 1.167 161 W HN 0.274 nan 8.180 nan 0.000 0.574 162 E N 0.506 120.433 120.200 -0.456 0.000 2.160 162 E HA -0.281 4.069 4.350 0.000 0.000 0.195 162 E C 1.983 178.172 176.600 -0.686 0.000 0.991 162 E CA 1.621 57.559 56.400 -0.771 0.000 0.810 162 E CB -0.300 29.133 29.700 -0.446 0.000 0.742 162 E HN 0.636 nan 8.360 nan 0.000 0.466 163 H N -0.620 118.244 119.070 -0.344 0.000 2.518 163 H HA 0.122 4.678 4.556 0.000 0.000 0.289 163 H C 1.739 176.737 175.328 -0.549 0.000 1.051 163 H CA 0.822 56.624 56.048 -0.410 0.000 1.280 163 H CB -0.027 29.389 29.762 -0.576 0.000 1.380 163 H HN 0.106 nan 8.280 nan 0.000 0.566 164 A N 0.812 123.245 122.820 -0.646 0.000 2.168 164 A HA -0.058 4.262 4.320 0.000 0.000 0.215 164 A C 1.395 178.756 177.584 -0.372 0.000 1.152 164 A CA 1.004 52.756 52.037 -0.475 0.000 0.716 164 A CB -0.605 18.154 19.000 -0.402 0.000 0.794 164 A HN 0.787 nan 8.150 nan 0.000 0.465 165 Y N -7.856 112.202 120.300 -0.403 0.000 2.532 165 Y HA 0.309 4.859 4.550 -0.000 0.000 0.282 165 Y C 1.528 177.405 175.900 -0.038 0.000 1.013 165 Y CA -0.384 57.512 58.100 -0.339 0.000 1.159 165 Y CB -0.213 37.745 38.460 -0.837 0.000 1.393 165 Y HN -0.010 nan 8.280 nan 0.000 0.580 166 Y N 1.896 121.968 120.300 -0.380 0.000 2.224 166 Y HA -0.101 4.449 4.550 -0.000 0.000 0.289 166 Y C 1.970 177.843 175.900 -0.044 0.000 1.146 166 Y CA 2.036 60.027 58.100 -0.182 0.000 1.182 166 Y CB -0.062 38.225 38.460 -0.287 0.000 0.983 166 Y HN 0.216 nan 8.280 nan 0.000 0.524 167 L N -0.223 121.055 121.223 0.090 0.000 2.191 167 L HA -0.239 4.101 4.340 0.000 0.000 0.212 167 L C 2.426 179.267 176.870 -0.048 0.000 1.103 167 L CA 1.792 56.660 54.840 0.046 0.000 0.769 167 L CB -0.328 41.752 42.059 0.035 0.000 0.908 167 L HN 0.345 nan 8.230 nan 0.000 0.438 168 Q N -1.274 118.473 119.800 -0.089 0.000 2.387 168 Q HA -0.062 4.278 4.340 0.000 0.000 0.212 168 Q C 1.522 177.278 176.000 -0.406 0.000 0.925 168 Q CA 0.589 56.226 55.803 -0.276 0.000 0.901 168 Q CB 0.245 28.762 28.738 -0.368 0.000 1.020 168 Q HN 0.482 nan 8.270 nan 0.000 0.545 169 Y N 0.562 120.851 120.300 -0.018 0.000 2.444 169 Y HA 0.267 4.817 4.550 0.000 0.000 0.249 169 Y C 0.355 176.163 175.900 -0.154 0.000 1.134 169 Y CA -0.282 57.801 58.100 -0.027 0.000 1.261 169 Y CB 0.713 39.206 38.460 0.054 0.000 1.143 169 Y HN -0.002 nan 8.280 nan 0.000 0.523 170 K N 0.146 120.377 120.400 -0.282 0.000 1.882 170 K HA -0.326 3.994 4.320 0.000 0.000 0.199 170 K C 0.735 176.882 176.600 -0.754 0.000 1.562 170 K CA 1.402 57.158 56.287 -0.886 0.000 0.515 170 K CB -1.271 30.968 32.500 -0.436 0.000 0.682 170 K HN 0.409 nan 8.250 nan 0.000 0.843 171 N N 1.348 119.822 118.700 -0.376 0.000 2.550 171 N HA -0.042 4.698 4.740 0.000 0.000 0.186 171 N C 0.391 175.938 175.510 0.061 0.000 1.110 171 N CA 0.966 54.038 53.050 0.037 0.000 0.912 171 N CB 0.050 38.592 38.487 0.091 0.000 0.968 171 N HN 0.208 nan 8.380 nan 0.000 0.448 172 V N 2.092 122.012 119.914 0.009 0.000 2.096 172 V HA 0.171 4.291 4.120 0.000 0.000 0.259 172 V C 1.827 177.838 176.094 -0.138 0.000 1.420 172 V CA -0.425 61.861 62.300 -0.024 0.000 1.336 172 V CB -0.214 31.615 31.823 0.011 0.000 1.394 172 V HN 0.239 nan 8.190 nan 0.000 0.494 173 R N 3.586 123.934 120.500 -0.253 0.000 2.117 173 R HA -0.141 4.199 4.340 0.000 0.000 0.243 173 R C -0.618 175.468 176.300 -0.356 0.000 1.143 173 R CA 1.841 57.591 56.100 -0.584 0.000 0.968 173 R CB -0.681 29.294 30.300 -0.541 0.000 0.863 173 R HN 0.483 nan 8.270 nan 0.000 0.444 174 P HA -0.089 nan 4.420 nan 0.000 0.222 174 P C 0.160 177.343 177.300 -0.195 0.000 1.147 174 P CA 1.201 64.195 63.100 -0.176 0.000 0.790 174 P CB 0.005 31.640 31.700 -0.109 0.000 0.780 175 D N -2.041 118.235 120.400 -0.207 0.000 2.149 175 D HA -0.159 4.481 4.640 0.000 0.000 0.201 175 D C 1.797 177.764 176.300 -0.555 0.000 0.972 175 D CA 0.936 54.803 54.000 -0.222 0.000 0.835 175 D CB -0.950 39.831 40.800 -0.032 0.000 0.966 175 D HN 0.257 nan 8.370 nan 0.000 0.476 176 Y N 1.071 120.771 120.300 -0.999 0.000 2.128 176 Y HA -0.216 4.334 4.550 -0.000 0.000 0.284 176 Y C 2.053 177.620 175.900 -0.555 0.000 1.154 176 Y CA 1.142 58.587 58.100 -1.093 0.000 1.149 176 Y CB -0.071 37.892 38.460 -0.829 0.000 0.976 176 Y HN -0.114 nan 8.280 nan 0.000 0.505 177 L N 1.241 122.100 121.223 -0.605 0.000 2.083 177 L HA -0.239 4.101 4.340 0.000 0.000 0.209 177 L C 2.447 179.120 176.870 -0.329 0.000 1.083 177 L CA 2.006 56.498 54.840 -0.581 0.000 0.752 177 L CB -1.185 40.678 42.059 -0.327 0.000 0.899 177 L HN 0.379 nan 8.230 nan 0.000 0.433 178 K N -0.100 120.206 120.400 -0.156 0.000 2.057 178 K HA -0.168 4.152 4.320 0.000 0.000 0.207 178 K C 2.018 178.641 176.600 0.038 0.000 1.049 178 K CA 1.445 57.761 56.287 0.048 0.000 0.931 178 K CB 0.141 32.643 32.500 0.003 0.000 0.714 178 K HN 0.247 nan 8.250 nan 0.000 0.440 179 A N 1.358 124.110 122.820 -0.112 0.000 1.930 179 A HA -0.103 4.217 4.320 0.000 0.000 0.217 179 A C 2.050 179.534 177.584 -0.168 0.000 1.175 179 A CA 1.058 53.076 52.037 -0.031 0.000 0.627 179 A CB -0.440 18.631 19.000 0.118 0.000 0.815 179 A HN 0.461 nan 8.150 nan 0.000 0.443 180 I N -1.633 118.704 120.570 -0.389 0.000 2.614 180 I HA -0.219 3.951 4.170 0.000 0.000 0.258 180 I C 1.853 177.705 176.117 -0.441 0.000 1.189 180 I CA 0.777 61.798 61.300 -0.464 0.000 1.462 180 I CB -0.099 37.476 38.000 -0.707 0.000 1.092 180 I HN 0.601 nan 8.210 nan 0.000 0.442 181 W N 0.936 122.112 121.300 -0.206 0.000 2.364 181 W HA -0.176 4.484 4.660 -0.000 0.000 0.281 181 W C 2.160 178.613 176.519 -0.110 0.000 1.219 181 W CA 0.505 57.791 57.345 -0.099 0.000 1.220 181 W CB -0.632 28.819 29.460 -0.015 0.000 1.127 181 W HN 0.150 nan 8.180 nan 0.000 0.556 182 N N 0.247 118.894 118.700 -0.088 0.000 2.520 182 N HA -0.085 4.655 4.740 0.000 0.000 0.185 182 N C 1.207 176.583 175.510 -0.225 0.000 1.068 182 N CA 1.643 54.539 53.050 -0.256 0.000 0.911 182 N CB -0.014 37.943 38.487 -0.884 0.000 0.961 182 N HN 0.242 nan 8.380 nan 0.000 0.446 183 V N -2.190 117.594 119.914 -0.216 0.000 3.166 183 V HA 0.323 4.443 4.120 0.000 0.000 0.332 183 V C 0.293 176.239 176.094 -0.247 0.000 1.434 183 V CA -0.535 61.656 62.300 -0.183 0.000 1.121 183 V CB -0.010 31.724 31.823 -0.148 0.000 1.062 183 V HN -0.156 nan 8.190 nan 0.000 0.489 184 I N 2.996 123.377 120.570 -0.315 0.000 2.618 184 I HA 0.197 4.367 4.170 0.000 0.000 0.284 184 I C 0.566 176.343 176.117 -0.568 0.000 1.146 184 I CA 0.591 61.552 61.300 -0.564 0.000 1.425 184 I CB 0.217 37.639 38.000 -0.962 0.000 1.383 184 I HN 0.299 nan 8.210 nan 0.000 0.562 185 N N 6.446 124.903 118.700 -0.405 0.000 2.663 185 N HA 0.045 4.785 4.740 0.000 0.000 0.250 185 N C 0.624 176.049 175.510 -0.142 0.000 1.129 185 N CA -0.197 52.736 53.050 -0.196 0.000 0.995 185 N CB 0.058 38.510 38.487 -0.058 0.000 1.324 185 N HN 0.455 nan 8.380 nan 0.000 0.512 186 W N 1.395 122.742 121.300 0.079 0.000 2.465 186 W HA -0.028 4.632 4.660 -0.000 0.000 0.268 186 W C 1.798 178.354 176.519 0.062 0.000 1.242 186 W CA -0.198 57.192 57.345 0.076 0.000 1.248 186 W CB 0.374 29.864 29.460 0.051 0.000 1.118 186 W HN 0.436 nan 8.180 nan 0.000 0.587 187 E N 0.276 120.621 120.200 0.242 0.000 2.077 187 E HA -0.237 4.113 4.350 0.000 0.000 0.193 187 E C 1.812 178.502 176.600 0.151 0.000 0.989 187 E CA 1.149 57.650 56.400 0.168 0.000 0.800 187 E CB -0.948 28.824 29.700 0.120 0.000 0.746 187 E HN 0.455 nan 8.360 nan 0.000 0.452 188 N N 1.168 119.945 118.700 0.129 0.000 2.142 188 N HA -0.124 4.616 4.740 0.000 0.000 0.186 188 N C 1.956 177.558 175.510 0.154 0.000 1.023 188 N CA 1.206 54.328 53.050 0.120 0.000 0.852 188 N CB 0.183 38.727 38.487 0.095 0.000 0.998 188 N HN -0.037 nan 8.380 nan 0.000 0.424 189 V N 0.905 120.936 119.914 0.195 0.000 2.343 189 V HA -0.171 3.949 4.120 0.000 0.000 0.247 189 V C 2.430 178.685 176.094 0.268 0.000 1.051 189 V CA 1.868 64.324 62.300 0.261 0.000 1.036 189 V CB -1.052 31.002 31.823 0.384 0.000 0.654 189 V HN 0.363 nan 8.190 nan 0.000 0.451 190 T N -0.562 114.145 114.554 0.254 0.000 2.708 190 T HA -0.252 4.098 4.350 0.000 0.000 0.266 190 T C 1.905 176.727 174.700 0.204 0.000 1.037 190 T CA 1.914 64.147 62.100 0.222 0.000 1.146 190 T CB -0.213 68.756 68.868 0.169 0.000 0.865 190 T HN 0.643 nan 8.240 nan 0.000 0.435 191 E N 0.721 121.011 120.200 0.151 0.000 2.085 191 E HA -0.185 4.165 4.350 0.000 0.000 0.194 191 E C 2.413 179.066 176.600 0.088 0.000 0.994 191 E CA 1.066 57.528 56.400 0.103 0.000 0.801 191 E CB 0.022 29.774 29.700 0.087 0.000 0.743 191 E HN 0.398 nan 8.360 nan 0.000 0.453 192 R N -0.775 119.796 120.500 0.118 0.000 2.096 192 R HA -0.168 4.172 4.340 0.000 0.000 0.235 192 R C 2.375 178.720 176.300 0.075 0.000 1.127 192 R CA 1.529 57.687 56.100 0.096 0.000 0.968 192 R CB -0.471 29.911 30.300 0.136 0.000 0.861 192 R HN 0.364 nan 8.270 nan 0.000 0.440 193 Y N 0.849 121.146 120.300 -0.005 0.000 2.200 193 Y HA -0.186 4.364 4.550 0.000 0.000 0.290 193 Y C 2.185 177.979 175.900 -0.177 0.000 1.137 193 Y CA 1.377 59.420 58.100 -0.096 0.000 1.163 193 Y CB 0.070 38.521 38.460 -0.015 0.000 0.988 193 Y HN -0.100 nan 8.280 nan 0.000 0.518 194 M N 0.088 119.624 119.600 -0.107 0.000 2.296 194 M HA -0.094 4.386 4.480 0.000 0.000 0.265 194 M C 2.259 178.420 176.300 -0.230 0.000 1.064 194 M CA 1.382 56.557 55.300 -0.207 0.000 1.109 194 M CB -1.527 31.058 32.600 -0.025 0.000 1.396 194 M HN 0.501 nan 8.290 nan 0.000 0.430 195 A N -1.319 121.403 122.820 -0.164 0.000 2.206 195 A HA -0.070 4.250 4.320 0.000 0.000 0.211 195 A C 2.159 179.629 177.584 -0.189 0.000 1.158 195 A CA 0.773 52.731 52.037 -0.132 0.000 0.761 195 A CB -0.767 18.193 19.000 -0.067 0.000 0.801 195 A HN 0.577 nan 8.150 nan 0.000 0.473 196 C N -0.800 118.298 119.300 -0.337 0.000 2.696 196 C HA 0.153 4.613 4.460 0.000 0.000 0.264 196 C C 2.181 176.890 174.990 -0.469 0.000 1.288 196 C CA 0.157 58.916 59.018 -0.431 0.000 1.717 196 C CB -0.951 26.247 27.740 -0.903 0.000 1.893 196 C HN 0.597 nan 8.230 nan 0.000 0.577 197 K N 0.838 120.971 120.400 -0.445 0.000 2.365 197 K HA -0.009 4.311 4.320 0.000 0.000 0.199 197 K C 0.926 177.435 176.600 -0.152 0.000 1.045 197 K CA 0.442 56.538 56.287 -0.320 0.000 0.962 197 K CB 0.062 32.381 32.500 -0.303 0.000 0.759 197 K HN 0.276 nan 8.250 nan 0.000 0.469 198 K N 0.000 120.319 120.400 -0.136 0.000 2.780 198 K HA 0.000 4.320 4.320 0.000 0.000 0.191 198 K CA 0.000 56.241 56.287 -0.077 0.000 0.838 198 K CB 0.000 32.461 32.500 -0.065 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543