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 3lom_1_B DATA FIRST_RESID 8 DATA SEQUENCE NSTQMNKQVI DKYTQRHELY LEQLLNEIII PAPQIRSALH YALFSGGKRI DATA SEQUENCE RPILVYLAGD LIDVDQGVLD IIAAALELTH CYSLIHDDLP AMDNDDLRRG DATA SEQUENCE KPSCHKAFDE ATAILVGDGM QALAIEVLLM RLSPLLPAAQ VVAITQVLVN DATA SEQUENCE ASGISGMVSG QSLDLSELAK SSVTEEQLRE IHLLKTGKLI LACFEMVLAA DATA SEQUENCE QHEVSEQIKS ALRTYGKHIG LVFQMQDDYL DLYAXXXXXX XXXXXXXXXX DATA SEQUENCE KTTFATLFNK QQLEEEIAVH YQIAMDSLRL FGSKAAALIE LTKQLQNRSN DATA SEQUENCE L 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.506 175.510 -0.007 0.000 1.280 8 N CA 0.000 53.047 53.050 -0.006 0.000 0.885 8 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 9 S N -0.232 115.465 115.700 -0.005 0.000 2.524 9 S HA 0.126 4.596 4.470 -0.000 0.000 0.216 9 S C 1.140 175.738 174.600 -0.004 0.000 0.987 9 S CA 1.237 59.434 58.200 -0.005 0.000 0.909 9 S CB -0.155 63.043 63.200 -0.002 0.000 0.781 9 S HN 0.418 nan 8.310 nan 0.000 0.521 10 T N 1.370 115.923 114.554 -0.003 0.000 2.777 10 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 10 T C 1.803 176.500 174.700 -0.004 0.000 1.040 10 T CA 1.155 63.254 62.100 -0.002 0.000 1.141 10 T CB -0.236 68.631 68.868 -0.002 0.000 0.868 10 T HN 0.432 nan 8.240 nan 0.000 0.444 11 Q N -0.096 119.700 119.800 -0.007 0.000 2.084 11 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 11 Q C 2.144 178.135 176.000 -0.016 0.000 0.978 11 Q CA 1.149 56.946 55.803 -0.010 0.000 0.844 11 Q CB -0.070 28.662 28.738 -0.010 0.000 0.898 11 Q HN 0.341 nan 8.270 nan 0.000 0.426 12 M N 0.235 119.824 119.600 -0.017 0.000 2.254 12 M HA -0.084 4.396 4.480 -0.000 0.000 0.265 12 M C 1.524 177.806 176.300 -0.030 0.000 1.066 12 M CA 1.022 56.306 55.300 -0.026 0.000 1.123 12 M CB -1.034 31.552 32.600 -0.023 0.000 1.388 12 M HN 0.181 nan 8.290 nan 0.000 0.425 13 N N 0.740 119.429 118.700 -0.018 0.000 2.171 13 N HA -0.081 4.659 4.740 -0.000 0.000 0.184 13 N C 1.680 177.184 175.510 -0.009 0.000 1.021 13 N CA 0.996 54.039 53.050 -0.011 0.000 0.854 13 N CB -0.191 38.299 38.487 0.004 0.000 0.994 13 N HN 0.376 nan 8.380 nan 0.000 0.426 14 K N 0.964 121.360 120.400 -0.006 0.000 2.103 14 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 14 K C 1.930 178.518 176.600 -0.019 0.000 1.048 14 K CA 1.052 57.338 56.287 -0.003 0.000 0.930 14 K CB 0.024 32.524 32.500 -0.001 0.000 0.716 14 K HN 0.297 nan 8.250 nan 0.000 0.444 15 Q N -0.072 119.706 119.800 -0.037 0.000 2.167 15 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 15 Q C 2.028 177.960 176.000 -0.113 0.000 0.970 15 Q CA 0.953 56.720 55.803 -0.061 0.000 0.855 15 Q CB 0.179 28.882 28.738 -0.059 0.000 0.911 15 Q HN 0.125 nan 8.270 nan 0.000 0.438 16 V N 0.954 120.791 119.914 -0.129 0.000 2.343 16 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 16 V C 2.072 178.007 176.094 -0.265 0.000 1.051 16 V CA 1.581 63.730 62.300 -0.251 0.000 1.036 16 V CB -0.377 31.342 31.823 -0.174 0.000 0.654 16 V HN 0.336 nan 8.190 nan 0.000 0.451 17 I N -0.118 120.423 120.570 -0.048 0.000 2.202 17 I HA -0.193 3.977 4.170 -0.000 0.000 0.242 17 I C 2.270 178.413 176.117 0.043 0.000 1.091 17 I CA 1.483 62.830 61.300 0.078 0.000 1.368 17 I CB -0.509 37.542 38.000 0.084 0.000 1.058 17 I HN 0.283 nan 8.210 nan 0.000 0.410 18 D N 1.142 121.538 120.400 -0.008 0.000 2.117 18 D HA -0.165 4.474 4.640 -0.000 0.000 0.197 18 D C 2.153 178.434 176.300 -0.032 0.000 0.987 18 D CA 1.241 55.238 54.000 -0.006 0.000 0.829 18 D CB -0.162 40.630 40.800 -0.013 0.000 0.961 18 D HN 0.291 nan 8.370 nan 0.000 0.460 19 K N -0.437 119.895 120.400 -0.113 0.000 2.148 19 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 19 K C 2.024 178.519 176.600 -0.174 0.000 1.050 19 K CA 0.588 56.777 56.287 -0.163 0.000 0.942 19 K CB -0.027 32.322 32.500 -0.252 0.000 0.724 19 K HN 0.175 nan 8.250 nan 0.000 0.446 20 Y N 1.164 121.354 120.300 -0.184 0.000 2.200 20 Y HA -0.158 4.392 4.550 -0.000 0.000 0.290 20 Y C 2.567 178.359 175.900 -0.179 0.000 1.137 20 Y CA 0.983 58.863 58.100 -0.365 0.000 1.163 20 Y CB -0.828 37.419 38.460 -0.356 0.000 0.988 20 Y HN 0.024 nan 8.280 nan 0.000 0.518 21 T N -0.161 114.470 114.554 0.128 0.000 2.708 21 T HA -0.233 4.117 4.350 -0.000 0.000 0.266 21 T C 1.813 176.611 174.700 0.165 0.000 1.037 21 T CA 1.812 64.009 62.100 0.163 0.000 1.146 21 T CB -0.329 68.609 68.868 0.118 0.000 0.865 21 T HN 0.376 nan 8.240 nan 0.000 0.435 22 Q N 0.285 120.141 119.800 0.094 0.000 2.119 22 Q HA -0.016 4.324 4.340 -0.000 0.000 0.201 22 Q C 2.529 178.585 176.000 0.093 0.000 0.972 22 Q CA 0.978 56.831 55.803 0.082 0.000 0.847 22 Q CB -0.149 28.613 28.738 0.039 0.000 0.903 22 Q HN 0.369 nan 8.270 nan 0.000 0.433 23 R N -0.045 120.495 120.500 0.067 0.000 2.081 23 R HA -0.226 4.114 4.340 -0.000 0.000 0.235 23 R C 2.188 178.599 176.300 0.185 0.000 1.131 23 R CA 1.831 57.979 56.100 0.080 0.000 0.960 23 R CB -0.215 30.077 30.300 -0.014 0.000 0.856 23 R HN 0.365 nan 8.270 nan 0.000 0.436 24 H N 0.541 119.693 119.070 0.137 0.000 2.293 24 H HA -0.068 4.488 4.556 -0.000 0.000 0.300 24 H C 1.684 177.164 175.328 0.253 0.000 1.082 24 H CA 2.302 58.499 56.048 0.248 0.000 1.308 24 H CB -0.077 29.857 29.762 0.287 0.000 1.375 24 H HN 0.335 nan 8.280 nan 0.000 0.495 25 E N -0.496 119.722 120.200 0.030 0.000 2.077 25 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 25 E C 2.197 178.898 176.600 0.168 0.000 0.989 25 E CA 0.935 57.381 56.400 0.077 0.000 0.800 25 E CB -0.119 29.716 29.700 0.225 0.000 0.746 25 E HN 0.359 nan 8.360 nan 0.000 0.452 26 L N 0.293 121.600 121.223 0.139 0.000 2.042 26 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 26 L C 2.185 179.137 176.870 0.136 0.000 1.076 26 L CA 1.749 56.660 54.840 0.120 0.000 0.749 26 L CB -0.647 41.473 42.059 0.103 0.000 0.893 26 L HN 0.154 nan 8.230 nan 0.000 0.432 27 Y N -0.705 119.622 120.300 0.045 0.000 2.274 27 Y HA -0.210 4.340 4.550 -0.000 0.000 0.290 27 Y C 2.187 178.108 175.900 0.035 0.000 1.145 27 Y CA 1.732 59.862 58.100 0.050 0.000 1.203 27 Y CB -0.082 38.431 38.460 0.088 0.000 0.984 27 Y HN 0.201 nan 8.280 nan 0.000 0.533 28 L N -0.279 121.000 121.223 0.094 0.000 2.056 28 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 28 L C 2.460 179.400 176.870 0.116 0.000 1.078 28 L CA 1.207 56.082 54.840 0.059 0.000 0.749 28 L CB -0.525 41.527 42.059 -0.011 0.000 0.901 28 L HN 0.217 nan 8.230 nan 0.000 0.433 29 E N 0.095 120.401 120.200 0.177 0.000 2.038 29 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 29 E C 2.188 178.800 176.600 0.020 0.000 1.000 29 E CA 1.171 57.637 56.400 0.110 0.000 0.803 29 E CB -0.318 29.402 29.700 0.035 0.000 0.750 29 E HN 0.528 nan 8.360 nan 0.000 0.448 30 Q N 0.375 120.149 119.800 -0.043 0.000 2.096 30 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 30 Q C 2.428 178.345 176.000 -0.139 0.000 0.982 30 Q CA 0.839 56.584 55.803 -0.097 0.000 0.850 30 Q CB -0.544 28.114 28.738 -0.134 0.000 0.901 30 Q HN 0.219 nan 8.270 nan 0.000 0.422 31 L N 0.526 121.618 121.223 -0.218 0.000 1.994 31 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 31 L C 2.188 179.018 176.870 -0.067 0.000 1.071 31 L CA 1.470 56.192 54.840 -0.197 0.000 0.745 31 L CB -0.871 41.039 42.059 -0.248 0.000 0.892 31 L HN 0.166 nan 8.230 nan 0.000 0.431 32 L N -0.195 121.025 121.223 -0.005 0.000 2.012 32 L HA -0.272 4.067 4.340 -0.000 0.000 0.210 32 L C 2.245 179.129 176.870 0.023 0.000 1.073 32 L CA 1.697 56.563 54.840 0.044 0.000 0.748 32 L CB -0.550 41.589 42.059 0.133 0.000 0.891 32 L HN 0.456 nan 8.230 nan 0.000 0.431 33 N N 0.017 118.722 118.700 0.010 0.000 2.289 33 N HA -0.209 4.531 4.740 -0.000 0.000 0.184 33 N C 1.551 177.052 175.510 -0.015 0.000 1.016 33 N CA 1.144 54.191 53.050 -0.005 0.000 0.872 33 N CB -0.176 38.301 38.487 -0.016 0.000 0.973 33 N HN 0.441 nan 8.380 nan 0.000 0.433 34 E N -0.336 119.848 120.200 -0.027 0.000 2.427 34 E HA 0.049 4.399 4.350 -0.000 0.000 0.196 34 E C -0.017 176.572 176.600 -0.018 0.000 1.028 34 E CA 0.148 56.532 56.400 -0.028 0.000 0.864 34 E CB 0.326 29.998 29.700 -0.045 0.000 0.813 34 E HN 0.205 nan 8.360 nan 0.000 0.514 35 I N 1.956 122.519 120.570 -0.011 0.000 2.365 35 I HA 0.075 4.245 4.170 -0.000 0.000 0.291 35 I C 0.303 176.418 176.117 -0.002 0.000 1.004 35 I CA -0.715 60.581 61.300 -0.006 0.000 1.311 35 I CB 0.682 38.681 38.000 -0.001 0.000 1.401 35 I HN -0.057 nan 8.210 nan 0.000 0.491 36 I N 7.341 127.910 120.570 -0.002 0.000 2.505 36 I HA 0.136 4.306 4.170 -0.000 0.000 0.287 36 I C 0.370 176.488 176.117 0.001 0.000 1.104 36 I CA 0.162 61.462 61.300 -0.001 0.000 1.387 36 I CB -0.239 37.760 38.000 -0.002 0.000 1.404 36 I HN 0.330 nan 8.210 nan 0.000 0.528 37 I N 8.959 129.530 120.570 0.003 0.000 2.495 37 I HA 0.232 4.402 4.170 -0.000 0.000 0.277 37 I C -1.479 174.641 176.117 0.005 0.000 1.045 37 I CA -1.325 59.977 61.300 0.004 0.000 1.135 37 I CB 1.543 39.548 38.000 0.007 0.000 1.241 37 I HN 0.311 nan 8.210 nan 0.000 0.469 38 P HA -0.048 nan 4.420 nan 0.000 0.222 38 P C 0.360 177.664 177.300 0.007 0.000 1.147 38 P CA 0.610 63.713 63.100 0.005 0.000 0.790 38 P CB 0.334 32.036 31.700 0.003 0.000 0.780 39 A N 0.471 123.295 122.820 0.008 0.000 2.280 39 A HA 0.392 4.712 4.320 -0.000 0.000 0.320 39 A C -1.487 176.106 177.584 0.015 0.000 1.366 39 A CA -1.433 50.611 52.037 0.012 0.000 0.938 39 A CB 0.545 19.551 19.000 0.010 0.000 1.157 39 A HN -0.003 nan 8.150 nan 0.000 0.536 40 P HA -0.199 nan 4.420 nan 0.000 0.218 40 P C 1.200 178.528 177.300 0.047 0.000 1.148 40 P CA 1.054 64.173 63.100 0.031 0.000 0.822 40 P CB 0.279 31.999 31.700 0.033 0.000 0.784 41 Q N -0.674 119.158 119.800 0.053 0.000 2.135 41 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 41 Q C 2.153 178.127 176.000 -0.044 0.000 0.981 41 Q CA 1.086 56.929 55.803 0.066 0.000 0.856 41 Q CB -0.494 28.296 28.738 0.087 0.000 0.902 41 Q HN 0.277 nan 8.270 nan 0.000 0.425 42 I N 0.359 120.908 120.570 -0.035 0.000 2.179 42 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 42 I C 2.517 178.605 176.117 -0.048 0.000 1.088 42 I CA 1.257 62.521 61.300 -0.060 0.000 1.357 42 I CB -1.068 36.917 38.000 -0.026 0.000 1.051 42 I HN 0.245 nan 8.210 nan 0.000 0.409 43 R N 0.458 120.956 120.500 -0.003 0.000 2.083 43 R HA -0.185 4.155 4.340 -0.000 0.000 0.237 43 R C 2.587 178.926 176.300 0.064 0.000 1.137 43 R CA 2.117 58.236 56.100 0.032 0.000 0.951 43 R CB -0.213 30.107 30.300 0.033 0.000 0.851 43 R HN 0.232 nan 8.270 nan 0.000 0.434 44 S N -0.482 115.253 115.700 0.057 0.000 2.355 44 S HA -0.070 4.400 4.470 -0.000 0.000 0.222 44 S C 1.929 176.563 174.600 0.057 0.000 1.031 44 S CA 1.141 59.426 58.200 0.142 0.000 0.993 44 S CB -0.208 63.148 63.200 0.259 0.000 0.859 44 S HN 0.556 nan 8.310 nan 0.000 0.453 45 A N 1.100 123.669 122.820 -0.419 0.000 1.969 45 A HA 0.087 4.407 4.320 -0.000 0.000 0.218 45 A C 2.188 179.668 177.584 -0.173 0.000 1.169 45 A CA 1.211 52.765 52.037 -0.805 0.000 0.635 45 A CB -0.723 17.563 19.000 -1.189 0.000 0.810 45 A HN 0.578 nan 8.150 nan 0.000 0.445 46 L N -1.339 119.850 121.223 -0.057 0.000 2.017 46 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 46 L C 2.698 179.652 176.870 0.140 0.000 1.073 46 L CA 1.989 56.850 54.840 0.035 0.000 0.745 46 L CB -0.420 41.661 42.059 0.038 0.000 0.894 46 L HN 0.623 nan 8.230 nan 0.000 0.432 47 H N -1.394 117.768 119.070 0.152 0.000 2.321 47 H HA -0.281 4.275 4.556 -0.000 0.000 0.300 47 H C 2.129 177.671 175.328 0.357 0.000 1.087 47 H CA 2.435 58.656 56.048 0.288 0.000 1.319 47 H CB -0.273 29.606 29.762 0.195 0.000 1.379 47 H HN 0.473 nan 8.280 nan 0.000 0.501 48 Y N 0.973 121.454 120.300 0.301 0.000 2.114 48 Y HA -0.289 4.261 4.550 -0.000 0.000 0.282 48 Y C 2.777 178.767 175.900 0.151 0.000 1.165 48 Y CA 2.323 60.587 58.100 0.274 0.000 1.148 48 Y CB -0.652 38.031 38.460 0.372 0.000 0.972 48 Y HN 0.288 nan 8.280 nan 0.000 0.504 49 A N 0.027 122.976 122.820 0.214 0.000 1.877 49 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 49 A C 2.343 179.882 177.584 -0.075 0.000 1.186 49 A CA 1.713 53.788 52.037 0.063 0.000 0.620 49 A CB -1.164 17.872 19.000 0.059 0.000 0.822 49 A HN 0.574 nan 8.150 nan 0.000 0.443 50 L N -1.885 119.269 121.223 -0.115 0.000 2.275 50 L HA -0.007 4.333 4.340 -0.000 0.000 0.215 50 L C 0.035 176.505 176.870 -0.667 0.000 1.119 50 L CA 0.832 55.452 54.840 -0.365 0.000 0.790 50 L CB -0.074 41.732 42.059 -0.422 0.000 0.919 50 L HN 0.407 nan 8.230 nan 0.000 0.443 51 F N -1.737 118.080 119.950 -0.223 0.000 2.530 51 F HA 0.212 4.739 4.527 -0.000 0.000 0.318 51 F C 1.141 176.822 175.800 -0.198 0.000 1.356 51 F CA -0.295 57.578 58.000 -0.211 0.000 1.135 51 F CB 0.755 39.569 39.000 -0.310 0.000 1.315 51 F HN -0.218 nan 8.300 nan 0.000 0.549 52 S N 0.175 115.816 115.700 -0.098 0.000 2.540 52 S HA 0.314 4.784 4.470 -0.000 0.000 0.218 52 S C 1.528 176.093 174.600 -0.059 0.000 0.977 52 S CA 0.465 58.586 58.200 -0.131 0.000 0.918 52 S CB 0.433 63.546 63.200 -0.145 0.000 0.806 52 S HN 0.812 nan 8.310 nan 0.000 0.496 53 G N 1.576 110.365 108.800 -0.019 0.000 2.141 53 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.195 53 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.195 53 G C 0.254 175.155 174.900 0.002 0.000 1.012 53 G CA -0.475 44.629 45.100 0.007 0.000 0.696 53 G HN 0.746 nan 8.290 nan 0.000 0.508 54 G N -0.265 108.529 108.800 -0.009 0.000 2.491 54 G HA2 0.434 4.394 3.960 -0.000 0.000 0.238 54 G HA3 0.434 4.394 3.960 -0.000 0.000 0.238 54 G C 0.871 175.783 174.900 0.020 0.000 1.277 54 G CA -0.045 45.060 45.100 0.010 0.000 0.851 54 G HN 0.261 nan 8.290 nan 0.000 0.573 55 K N 1.231 121.637 120.400 0.010 0.000 2.487 55 K HA 0.004 4.324 4.320 -0.000 0.000 0.192 55 K C 0.638 177.238 176.600 0.001 0.000 1.027 55 K CA -0.154 56.133 56.287 -0.001 0.000 1.054 55 K CB 0.175 32.655 32.500 -0.034 0.000 0.824 55 K HN 0.554 nan 8.250 nan 0.000 0.510 56 R N 0.262 120.763 120.500 0.001 0.000 3.416 56 R HA -0.202 4.138 4.340 -0.000 0.000 0.263 56 R C 1.002 177.255 176.300 -0.079 0.000 1.053 56 R CA 0.340 56.425 56.100 -0.025 0.000 0.705 56 R CB -2.888 27.440 30.300 0.046 0.000 1.124 56 R HN 0.259 nan 8.270 nan 0.000 0.444 57 I N 0.876 121.389 120.570 -0.095 0.000 2.286 57 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 57 I C 2.433 178.496 176.117 -0.090 0.000 1.115 57 I CA 1.662 62.917 61.300 -0.075 0.000 1.392 57 I CB -0.006 37.931 38.000 -0.104 0.000 1.065 57 I HN 0.228 nan 8.210 nan 0.000 0.418 58 R N 0.274 120.678 120.500 -0.159 0.000 2.066 58 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 58 R C -0.329 175.809 176.300 -0.269 0.000 1.131 58 R CA 1.750 57.734 56.100 -0.193 0.000 0.955 58 R CB -1.796 28.383 30.300 -0.203 0.000 0.851 58 R HN 0.359 nan 8.270 nan 0.000 0.432 59 P HA -0.144 nan 4.420 nan 0.000 0.215 59 P C 1.104 178.238 177.300 -0.277 0.000 1.157 59 P CA 1.287 64.106 63.100 -0.468 0.000 0.868 59 P CB -0.008 31.197 31.700 -0.825 0.000 0.788 60 I N -1.374 119.127 120.570 -0.114 0.000 2.151 60 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 60 I C 2.302 178.364 176.117 -0.090 0.000 1.080 60 I CA 1.499 62.797 61.300 -0.003 0.000 1.339 60 I CB -0.726 37.301 38.000 0.045 0.000 1.039 60 I HN -0.097 nan 8.210 nan 0.000 0.409 61 L N -0.279 120.862 121.223 -0.138 0.000 2.046 61 L HA -0.196 4.143 4.340 -0.000 0.000 0.208 61 L C 2.596 179.216 176.870 -0.416 0.000 1.077 61 L CA 0.966 55.674 54.840 -0.219 0.000 0.747 61 L CB -0.590 41.334 42.059 -0.225 0.000 0.896 61 L HN 0.090 nan 8.230 nan 0.000 0.432 62 V N -0.947 118.686 119.914 -0.467 0.000 2.287 62 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 62 V C 2.262 178.051 176.094 -0.509 0.000 1.053 62 V CA 1.950 63.933 62.300 -0.528 0.000 1.027 62 V CB -0.699 30.774 31.823 -0.584 0.000 0.646 62 V HN 0.292 nan 8.190 nan 0.000 0.447 63 Y N -0.278 119.730 120.300 -0.487 0.000 2.163 63 Y HA -0.128 4.422 4.550 -0.000 0.000 0.288 63 Y C 2.293 177.850 175.900 -0.572 0.000 1.136 63 Y CA 1.331 59.007 58.100 -0.707 0.000 1.147 63 Y CB -0.600 37.007 38.460 -1.422 0.000 0.987 63 Y HN 0.112 nan 8.280 nan 0.000 0.509 64 L N -0.986 120.075 121.223 -0.270 0.000 2.017 64 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 64 L C 2.623 179.397 176.870 -0.160 0.000 1.073 64 L CA 1.258 56.021 54.840 -0.128 0.000 0.745 64 L CB -0.856 41.174 42.059 -0.048 0.000 0.894 64 L HN 0.221 nan 8.230 nan 0.000 0.432 65 A N 0.024 122.724 122.820 -0.201 0.000 1.969 65 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 65 A C 2.349 179.827 177.584 -0.178 0.000 1.169 65 A CA 1.484 53.412 52.037 -0.182 0.000 0.635 65 A CB -1.019 17.892 19.000 -0.149 0.000 0.810 65 A HN 0.455 nan 8.150 nan 0.000 0.445 66 G N -0.099 108.587 108.800 -0.190 0.000 2.408 66 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 66 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 66 G C 1.236 176.081 174.900 -0.091 0.000 1.150 66 G CA 1.316 46.330 45.100 -0.143 0.000 0.776 66 G HN 0.612 nan 8.290 nan 0.000 0.542 67 D N 0.265 120.618 120.400 -0.077 0.000 2.117 67 D HA -0.089 4.551 4.640 -0.000 0.000 0.197 67 D C 2.463 178.721 176.300 -0.071 0.000 0.987 67 D CA 0.649 54.635 54.000 -0.024 0.000 0.829 67 D CB -0.217 40.609 40.800 0.043 0.000 0.961 67 D HN 0.310 nan 8.370 nan 0.000 0.460 68 L N 0.206 121.330 121.223 -0.166 0.000 2.079 68 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 68 L C 2.115 178.899 176.870 -0.143 0.000 1.081 68 L CA 1.020 55.691 54.840 -0.281 0.000 0.752 68 L CB -0.549 41.109 42.059 -0.668 0.000 0.896 68 L HN 0.359 nan 8.230 nan 0.000 0.433 69 I N -4.659 115.859 120.570 -0.088 0.000 3.941 69 I HA 0.181 4.351 4.170 -0.000 0.000 0.335 69 I C -0.417 175.701 176.117 0.001 0.000 1.402 69 I CA -0.297 60.998 61.300 -0.007 0.000 1.112 69 I CB 0.055 38.064 38.000 0.014 0.000 1.043 69 I HN 0.025 nan 8.210 nan 0.000 0.395 70 D N 2.027 122.421 120.400 -0.009 0.000 2.689 70 D HA -0.162 4.478 4.640 -0.000 0.000 0.237 70 D C 0.219 176.523 176.300 0.006 0.000 1.148 70 D CA 0.912 54.916 54.000 0.006 0.000 0.656 70 D CB -0.962 39.849 40.800 0.019 0.000 1.050 70 D HN 0.442 nan 8.370 nan 0.000 0.426 71 V N 0.160 120.069 119.914 -0.008 0.000 2.686 71 V HA 0.213 4.333 4.120 -0.000 0.000 0.295 71 V C 0.506 176.601 176.094 0.000 0.000 1.057 71 V CA -0.476 61.818 62.300 -0.010 0.000 1.012 71 V CB 1.814 33.618 31.823 -0.032 0.000 1.006 71 V HN 0.103 nan 8.190 nan 0.000 0.477 72 D N 4.038 124.441 120.400 0.006 0.000 2.586 72 D HA -0.023 4.617 4.640 -0.000 0.000 0.234 72 D C 1.091 177.403 176.300 0.019 0.000 1.132 72 D CA 0.882 54.892 54.000 0.017 0.000 0.860 72 D CB 0.946 41.755 40.800 0.015 0.000 1.159 72 D HN 0.736 nan 8.370 nan 0.000 0.490 73 Q N 2.571 122.402 119.800 0.052 0.000 2.226 73 Q HA -0.108 4.232 4.340 -0.000 0.000 0.204 73 Q C 1.965 178.001 176.000 0.059 0.000 0.975 73 Q CA 1.087 56.947 55.803 0.096 0.000 0.866 73 Q CB 0.008 28.832 28.738 0.143 0.000 0.915 73 Q HN 0.759 nan 8.270 nan 0.000 0.440 74 G N 0.088 108.907 108.800 0.031 0.000 2.422 74 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 74 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 74 G C 1.462 176.342 174.900 -0.033 0.000 1.146 74 G CA 0.750 45.856 45.100 0.010 0.000 0.769 74 G HN 0.217 nan 8.290 nan 0.000 0.547 75 V N 0.869 120.763 119.914 -0.033 0.000 2.379 75 V HA -0.044 4.076 4.120 -0.000 0.000 0.245 75 V C 2.859 178.878 176.094 -0.126 0.000 1.044 75 V CA 1.194 63.459 62.300 -0.059 0.000 1.036 75 V CB -0.333 31.465 31.823 -0.043 0.000 0.664 75 V HN 0.342 nan 8.190 nan 0.000 0.453 76 L N -0.238 120.895 121.223 -0.150 0.000 2.191 76 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 76 L C 2.285 178.890 176.870 -0.442 0.000 1.103 76 L CA 1.193 55.849 54.840 -0.307 0.000 0.769 76 L CB -0.741 41.151 42.059 -0.279 0.000 0.908 76 L HN 0.338 nan 8.230 nan 0.000 0.438 77 D N 0.436 120.663 120.400 -0.287 0.000 2.097 77 D HA -0.169 4.471 4.640 -0.000 0.000 0.195 77 D C 2.270 178.271 176.300 -0.499 0.000 0.989 77 D CA 1.257 54.958 54.000 -0.499 0.000 0.827 77 D CB -0.010 40.308 40.800 -0.804 0.000 0.966 77 D HN 0.215 nan 8.370 nan 0.000 0.456 78 I N 0.669 121.080 120.570 -0.266 0.000 2.226 78 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 78 I C 2.559 178.638 176.117 -0.064 0.000 1.100 78 I CA 0.904 62.176 61.300 -0.047 0.000 1.374 78 I CB -0.986 37.015 38.000 0.001 0.000 1.057 78 I HN 0.032 nan 8.210 nan 0.000 0.413 79 I N 1.385 121.865 120.570 -0.151 0.000 2.233 79 I HA -0.193 3.976 4.170 -0.000 0.000 0.243 79 I C 2.912 178.913 176.117 -0.194 0.000 1.093 79 I CA 1.200 62.404 61.300 -0.161 0.000 1.380 79 I CB -0.487 37.394 38.000 -0.198 0.000 1.067 79 I HN 0.113 nan 8.210 nan 0.000 0.413 80 A N 1.000 123.631 122.820 -0.315 0.000 1.908 80 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 80 A C 2.544 180.087 177.584 -0.068 0.000 1.181 80 A CA 2.166 54.000 52.037 -0.339 0.000 0.627 80 A CB -0.898 17.742 19.000 -0.600 0.000 0.818 80 A HN 0.446 nan 8.150 nan 0.000 0.445 81 A N -0.221 122.647 122.820 0.080 0.000 1.877 81 A HA 0.161 4.481 4.320 -0.000 0.000 0.216 81 A C 2.560 180.213 177.584 0.116 0.000 1.186 81 A CA 2.248 54.419 52.037 0.223 0.000 0.620 81 A CB -1.196 17.994 19.000 0.317 0.000 0.822 81 A HN 1.158 nan 8.150 nan 0.000 0.443 82 A N -0.323 122.531 122.820 0.057 0.000 1.892 82 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 82 A C 2.220 179.821 177.584 0.029 0.000 1.188 82 A CA 1.763 53.819 52.037 0.032 0.000 0.631 82 A CB -0.702 18.301 19.000 0.005 0.000 0.822 82 A HN 0.483 nan 8.150 nan 0.000 0.447 83 L N -1.326 119.895 121.223 -0.002 0.000 2.093 83 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 83 L C 2.676 179.574 176.870 0.045 0.000 1.085 83 L CA 1.628 56.466 54.840 -0.002 0.000 0.755 83 L CB -0.333 41.681 42.059 -0.076 0.000 0.904 83 L HN 0.458 nan 8.230 nan 0.000 0.435 84 E N 0.465 120.693 120.200 0.047 0.000 2.106 84 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 84 E C 2.179 178.838 176.600 0.099 0.000 0.984 84 E CA 1.167 57.627 56.400 0.100 0.000 0.806 84 E CB -0.187 29.607 29.700 0.156 0.000 0.750 84 E HN 0.336 nan 8.360 nan 0.000 0.458 85 L N -0.083 121.187 121.223 0.078 0.000 2.017 85 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 85 L C 2.407 179.343 176.870 0.109 0.000 1.073 85 L CA 1.766 56.642 54.840 0.060 0.000 0.745 85 L CB -0.662 41.425 42.059 0.045 0.000 0.894 85 L HN 0.214 nan 8.230 nan 0.000 0.432 86 T N -2.181 112.457 114.554 0.140 0.000 2.674 86 T HA -0.277 4.073 4.350 -0.000 0.000 0.265 86 T C 1.823 176.654 174.700 0.219 0.000 1.039 86 T CA 1.749 64.000 62.100 0.250 0.000 1.150 86 T CB -0.412 68.564 68.868 0.179 0.000 0.864 86 T HN 0.423 nan 8.240 nan 0.000 0.427 87 H N 0.133 119.224 119.070 0.035 0.000 2.353 87 H HA -0.093 4.463 4.556 -0.000 0.000 0.298 87 H C 2.467 177.750 175.328 -0.075 0.000 1.103 87 H CA 1.665 57.692 56.048 -0.035 0.000 1.293 87 H CB -0.935 28.809 29.762 -0.031 0.000 1.372 87 H HN 0.420 nan 8.280 nan 0.000 0.501 88 C N 0.620 119.805 119.300 -0.191 0.000 2.440 88 C HA -0.097 4.363 4.460 -0.000 0.000 0.278 88 C C 2.711 177.587 174.990 -0.189 0.000 1.295 88 C CA 0.863 59.732 59.018 -0.250 0.000 1.738 88 C CB -1.742 25.924 27.740 -0.122 0.000 1.987 88 C HN 0.811 nan 8.230 nan 0.000 0.492 89 Y N 2.832 123.028 120.300 -0.174 0.000 2.165 89 Y HA -0.166 4.384 4.550 -0.000 0.000 0.286 89 Y C 2.461 178.206 175.900 -0.259 0.000 1.155 89 Y CA 2.329 60.291 58.100 -0.230 0.000 1.164 89 Y CB -1.172 37.158 38.460 -0.217 0.000 0.978 89 Y HN 0.406 nan 8.280 nan 0.000 0.513 90 S N 0.790 115.865 115.700 -1.042 0.000 2.383 90 S HA -0.170 4.300 4.470 -0.000 0.000 0.227 90 S C 1.994 176.348 174.600 -0.410 0.000 1.026 90 S CA 1.357 59.015 58.200 -0.902 0.000 0.981 90 S CB -1.106 61.715 63.200 -0.630 0.000 0.818 90 S HN 0.586 nan 8.310 nan 0.000 0.472 91 L N 0.659 121.664 121.223 -0.363 0.000 2.042 91 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 91 L C 2.641 179.456 176.870 -0.092 0.000 1.076 91 L CA 1.588 56.293 54.840 -0.225 0.000 0.749 91 L CB -0.668 41.219 42.059 -0.286 0.000 0.893 91 L HN 0.349 nan 8.230 nan 0.000 0.432 92 I N -1.198 119.326 120.570 -0.078 0.000 2.252 92 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 92 I C 2.431 178.644 176.117 0.161 0.000 1.102 92 I CA 1.334 62.669 61.300 0.058 0.000 1.385 92 I CB -0.494 37.539 38.000 0.055 0.000 1.064 92 I HN 0.277 nan 8.210 nan 0.000 0.414 93 H N 0.292 119.337 119.070 -0.041 0.000 2.357 93 H HA -0.154 4.402 4.556 -0.000 0.000 0.301 93 H C 1.685 176.978 175.328 -0.058 0.000 1.082 93 H CA 1.025 57.050 56.048 -0.038 0.000 1.342 93 H CB 0.106 29.850 29.762 -0.031 0.000 1.389 93 H HN 0.289 nan 8.280 nan 0.000 0.511 94 D N 0.429 120.856 120.400 0.046 0.000 2.178 94 D HA -0.121 4.519 4.640 -0.000 0.000 0.201 94 D C 1.533 177.845 176.300 0.021 0.000 0.980 94 D CA 0.914 54.919 54.000 0.009 0.000 0.842 94 D CB -0.317 40.473 40.800 -0.017 0.000 0.948 94 D HN 0.344 nan 8.370 nan 0.000 0.472 95 D N -0.013 120.420 120.400 0.054 0.000 2.264 95 D HA -0.015 4.625 4.640 -0.000 0.000 0.208 95 D C 0.757 177.079 176.300 0.037 0.000 0.966 95 D CA 0.080 54.148 54.000 0.114 0.000 0.864 95 D CB 0.007 40.938 40.800 0.217 0.000 0.933 95 D HN 0.240 nan 8.370 nan 0.000 0.499 96 L N 1.159 122.308 121.223 -0.123 0.000 2.529 96 L HA -0.049 4.291 4.340 -0.000 0.000 0.287 96 L C -1.027 175.687 176.870 -0.259 0.000 1.241 96 L CA -0.971 53.641 54.840 -0.380 0.000 0.857 96 L CB 0.149 42.065 42.059 -0.239 0.000 1.113 96 L HN -0.133 nan 8.230 nan 0.000 0.504 97 P HA -0.229 nan 4.420 nan 0.000 0.217 97 P C 1.112 178.368 177.300 -0.073 0.000 1.151 97 P CA 1.683 64.716 63.100 -0.112 0.000 0.849 97 P CB 0.141 31.789 31.700 -0.086 0.000 0.787 98 A N -2.586 120.180 122.820 -0.089 0.000 2.121 98 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 98 A C 1.770 179.324 177.584 -0.050 0.000 1.154 98 A CA 1.290 53.289 52.037 -0.063 0.000 0.679 98 A CB -0.831 18.126 19.000 -0.070 0.000 0.795 98 A HN 0.134 nan 8.150 nan 0.000 0.458 99 M N -1.907 117.661 119.600 -0.053 0.000 2.332 99 M HA 0.177 4.656 4.480 -0.000 0.000 0.209 99 M C 0.608 176.899 176.300 -0.015 0.000 1.547 99 M CA -0.061 55.220 55.300 -0.031 0.000 1.863 99 M CB -0.443 32.140 32.600 -0.029 0.000 1.098 99 M HN 0.023 nan 8.290 nan 0.000 0.896 100 D N 1.057 121.455 120.400 -0.003 0.000 2.269 100 D HA -0.073 4.567 4.640 -0.000 0.000 0.208 100 D C 0.081 176.397 176.300 0.026 0.000 0.963 100 D CA 0.704 54.713 54.000 0.016 0.000 0.864 100 D CB -0.492 40.325 40.800 0.027 0.000 0.936 100 D HN 0.593 nan 8.370 nan 0.000 0.505 101 N N 1.318 120.031 118.700 0.022 0.000 2.708 101 N HA -0.144 4.596 4.740 -0.000 0.000 0.255 101 N C -1.481 174.089 175.510 0.099 0.000 1.046 101 N CA -0.000 53.078 53.050 0.046 0.000 0.715 101 N CB -0.534 37.969 38.487 0.027 0.000 0.895 101 N HN 0.033 nan 8.380 nan 0.000 0.545 102 D N 1.244 121.733 120.400 0.148 0.000 2.359 102 D HA 0.122 4.762 4.640 -0.000 0.000 0.230 102 D C 0.703 177.100 176.300 0.162 0.000 1.118 102 D CA -0.363 53.719 54.000 0.136 0.000 0.844 102 D CB 1.265 42.132 40.800 0.111 0.000 1.059 102 D HN 0.236 nan 8.370 nan 0.000 0.493 103 D N 1.223 121.680 120.400 0.094 0.000 2.178 103 D HA -0.002 4.638 4.640 -0.000 0.000 0.202 103 D C 0.583 176.880 176.300 -0.006 0.000 0.974 103 D CA 0.899 54.916 54.000 0.028 0.000 0.841 103 D CB 0.599 41.417 40.800 0.031 0.000 0.953 103 D HN 0.366 nan 8.370 nan 0.000 0.478 104 L N -0.052 121.187 121.223 0.028 0.000 2.346 104 L HA 0.497 4.837 4.340 -0.000 0.000 0.274 104 L C 0.069 176.963 176.870 0.040 0.000 1.007 104 L CA -0.925 53.933 54.840 0.030 0.000 0.818 104 L CB 2.555 44.631 42.059 0.028 0.000 1.284 104 L HN -0.302 nan 8.230 nan 0.000 0.424 105 R N 3.090 123.615 120.500 0.041 0.000 2.435 105 R HA 0.564 4.904 4.340 -0.000 0.000 0.308 105 R C -0.002 176.306 176.300 0.014 0.000 0.975 105 R CA -0.253 55.865 56.100 0.030 0.000 0.867 105 R CB 0.976 31.296 30.300 0.033 0.000 1.171 105 R HN 0.724 nan 8.270 nan 0.000 0.470 106 R N 1.487 121.994 120.500 0.012 0.000 3.934 106 R HA -0.295 4.045 4.340 -0.000 0.000 0.384 106 R C 1.067 177.374 176.300 0.012 0.000 0.241 106 R CA 1.519 57.623 56.100 0.008 0.000 1.241 106 R CB -1.779 28.519 30.300 -0.003 0.000 0.999 106 R HN 0.761 nan 8.270 nan 0.000 0.562 107 G N 2.151 110.956 108.800 0.008 0.000 2.547 107 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.214 107 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.214 107 G C 0.210 175.126 174.900 0.026 0.000 1.254 107 G CA 1.011 46.120 45.100 0.015 0.000 0.817 107 G HN 0.581 nan 8.290 nan 0.000 0.551 108 K N 1.115 121.533 120.400 0.030 0.000 2.234 108 K HA 0.237 4.556 4.320 -0.000 0.000 0.251 108 K C -2.696 173.963 176.600 0.097 0.000 1.011 108 K CA -1.242 55.089 56.287 0.073 0.000 0.889 108 K CB -0.055 32.501 32.500 0.093 0.000 1.011 108 K HN -0.005 nan 8.250 nan 0.000 0.505 109 P HA -0.053 nan 4.420 nan 0.000 0.269 109 P C -0.568 176.836 177.300 0.174 0.000 1.215 109 P CA -0.154 63.006 63.100 0.100 0.000 0.780 109 P CB 0.716 32.444 31.700 0.048 0.000 0.898 110 S N 0.765 116.493 115.700 0.048 0.000 2.600 110 S HA 0.012 4.482 4.470 -0.000 0.000 0.265 110 S C 1.482 176.138 174.600 0.093 0.000 1.325 110 S CA -0.514 57.726 58.200 0.067 0.000 1.002 110 S CB -0.130 63.047 63.200 -0.037 0.000 0.921 110 S HN 0.655 nan 8.310 nan 0.000 0.554 111 C N 1.943 121.391 119.300 0.247 0.000 2.391 111 C HA -0.182 4.278 4.460 -0.000 0.000 0.276 111 C C 2.783 177.898 174.990 0.209 0.000 1.217 111 C CA 1.666 60.868 59.018 0.306 0.000 1.766 111 C CB -1.986 25.923 27.740 0.282 0.000 2.046 111 C HN 1.041 nan 8.230 nan 0.000 0.475 112 H N -0.488 118.679 119.070 0.161 0.000 2.524 112 H HA 0.047 4.602 4.556 -0.000 0.000 0.282 112 H C 1.712 177.098 175.328 0.097 0.000 1.016 112 H CA 0.955 57.077 56.048 0.124 0.000 1.270 112 H CB -0.410 29.405 29.762 0.088 0.000 1.394 112 H HN 0.461 nan 8.280 nan 0.000 0.568 113 K N 0.935 121.144 120.400 -0.318 0.000 2.137 113 K HA 0.187 4.507 4.320 -0.000 0.000 0.202 113 K C 2.295 178.818 176.600 -0.129 0.000 1.052 113 K CA 0.888 57.066 56.287 -0.182 0.000 0.961 113 K CB -0.022 32.348 32.500 -0.217 0.000 0.741 113 K HN 0.332 nan 8.250 nan 0.000 0.452 114 A N 0.042 122.771 122.820 -0.153 0.000 2.066 114 A HA 0.063 4.383 4.320 -0.000 0.000 0.218 114 A C 1.170 178.387 177.584 -0.611 0.000 1.157 114 A CA 0.994 52.793 52.037 -0.396 0.000 0.670 114 A CB -0.085 18.488 19.000 -0.711 0.000 0.804 114 A HN 0.125 nan 8.150 nan 0.000 0.453 115 F N -0.829 119.014 119.950 -0.177 0.000 2.087 115 F HA 0.395 4.922 4.527 -0.000 0.000 0.204 115 F C -0.039 175.738 175.800 -0.038 0.000 1.295 115 F CA 0.063 58.001 58.000 -0.104 0.000 1.260 115 F CB 0.148 39.095 39.000 -0.089 0.000 1.902 115 F HN 0.228 nan 8.300 nan 0.000 0.150 116 D N -1.463 119.084 120.400 0.245 0.000 2.643 116 D HA 0.236 4.876 4.640 -0.000 0.000 0.283 116 D C -0.135 176.271 176.300 0.177 0.000 1.242 116 D CA -0.574 53.521 54.000 0.160 0.000 0.863 116 D CB 0.772 41.636 40.800 0.107 0.000 1.382 116 D HN 0.274 nan 8.370 nan 0.000 0.444 117 E N -0.339 119.949 120.200 0.146 0.000 2.072 117 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 117 E C 2.002 178.649 176.600 0.078 0.000 0.985 117 E CA 1.321 57.790 56.400 0.116 0.000 0.801 117 E CB -0.215 29.515 29.700 0.050 0.000 0.750 117 E HN 0.515 nan 8.360 nan 0.000 0.452 118 A N 0.900 123.758 122.820 0.063 0.000 1.892 118 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 118 A C 2.398 180.017 177.584 0.058 0.000 1.188 118 A CA 2.229 54.295 52.037 0.049 0.000 0.631 118 A CB -1.066 17.959 19.000 0.041 0.000 0.822 118 A HN 0.207 nan 8.150 nan 0.000 0.447 119 T N 0.161 114.756 114.554 0.069 0.000 2.708 119 T HA -0.010 4.340 4.350 -0.000 0.000 0.266 119 T C 2.251 176.971 174.700 0.034 0.000 1.037 119 T CA 1.695 63.816 62.100 0.036 0.000 1.146 119 T CB -0.547 68.344 68.868 0.038 0.000 0.865 119 T HN 0.641 nan 8.240 nan 0.000 0.435 120 A N 1.068 123.944 122.820 0.093 0.000 1.917 120 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 120 A C 2.271 179.975 177.584 0.200 0.000 1.182 120 A CA 1.470 53.594 52.037 0.145 0.000 0.633 120 A CB -0.827 18.307 19.000 0.224 0.000 0.819 120 A HN 0.545 nan 8.150 nan 0.000 0.448 121 I N -0.652 120.016 120.570 0.163 0.000 2.163 121 I HA -0.231 3.939 4.170 -0.000 0.000 0.240 121 I C 2.409 178.693 176.117 0.277 0.000 1.081 121 I CA 1.124 62.552 61.300 0.213 0.000 1.353 121 I CB -0.402 37.611 38.000 0.022 0.000 1.054 121 I HN 0.265 nan 8.210 nan 0.000 0.407 122 L N -0.005 121.294 121.223 0.126 0.000 2.042 122 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 122 L C 2.601 179.502 176.870 0.051 0.000 1.076 122 L CA 1.069 55.954 54.840 0.075 0.000 0.749 122 L CB -0.619 41.462 42.059 0.036 0.000 0.893 122 L HN 0.103 nan 8.230 nan 0.000 0.432 123 V N 0.113 120.048 119.914 0.036 0.000 2.295 123 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 123 V C 2.640 178.729 176.094 -0.007 0.000 1.049 123 V CA 2.036 64.333 62.300 -0.005 0.000 1.024 123 V CB -1.248 30.547 31.823 -0.046 0.000 0.648 123 V HN 0.578 nan 8.190 nan 0.000 0.447 124 G N -0.196 108.608 108.800 0.005 0.000 2.476 124 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.218 124 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.218 124 G C 1.231 176.029 174.900 -0.169 0.000 1.164 124 G CA 1.244 46.249 45.100 -0.158 0.000 0.768 124 G HN 0.510 nan 8.290 nan 0.000 0.560 125 D N 0.518 120.903 120.400 -0.025 0.000 2.123 125 D HA -0.069 4.571 4.640 -0.000 0.000 0.196 125 D C 2.647 178.868 176.300 -0.131 0.000 0.992 125 D CA 1.392 55.353 54.000 -0.065 0.000 0.833 125 D CB -0.815 40.011 40.800 0.044 0.000 0.954 125 D HN 0.333 nan 8.370 nan 0.000 0.455 126 G N 0.240 108.995 108.800 -0.074 0.000 2.408 126 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 126 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 126 G C 1.629 176.480 174.900 -0.082 0.000 1.150 126 G CA 0.420 45.480 45.100 -0.066 0.000 0.776 126 G HN 0.206 nan 8.290 nan 0.000 0.542 127 M N 0.036 119.585 119.600 -0.085 0.000 2.229 127 M HA -0.026 4.453 4.480 -0.000 0.000 0.264 127 M C 2.565 178.796 176.300 -0.116 0.000 1.063 127 M CA 1.367 56.630 55.300 -0.061 0.000 1.114 127 M CB -0.233 32.364 32.600 -0.005 0.000 1.387 127 M HN 0.339 nan 8.290 nan 0.000 0.420 128 Q N 0.865 120.485 119.800 -0.301 0.000 2.050 128 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 128 Q C 2.115 177.987 176.000 -0.213 0.000 0.980 128 Q CA 1.918 57.468 55.803 -0.422 0.000 0.840 128 Q CB -0.095 28.083 28.738 -0.933 0.000 0.898 128 Q HN 0.507 nan 8.270 nan 0.000 0.424 129 A N 0.819 123.535 122.820 -0.174 0.000 1.902 129 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 129 A C 2.018 179.565 177.584 -0.062 0.000 1.181 129 A CA 1.389 53.367 52.037 -0.099 0.000 0.623 129 A CB -0.861 18.092 19.000 -0.079 0.000 0.818 129 A HN 0.503 nan 8.150 nan 0.000 0.443 130 L N -0.112 121.079 121.223 -0.055 0.000 2.079 130 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 130 L C 2.660 179.522 176.870 -0.013 0.000 1.081 130 L CA 2.183 57.007 54.840 -0.026 0.000 0.752 130 L CB -0.780 41.269 42.059 -0.018 0.000 0.896 130 L HN 0.361 nan 8.230 nan 0.000 0.433 131 A N -0.552 122.257 122.820 -0.018 0.000 1.972 131 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 131 A C 2.092 179.674 177.584 -0.003 0.000 1.169 131 A CA 1.855 53.893 52.037 0.001 0.000 0.635 131 A CB -0.677 18.326 19.000 0.005 0.000 0.810 131 A HN 0.449 nan 8.150 nan 0.000 0.446 132 I N -0.329 120.230 120.570 -0.019 0.000 2.277 132 I HA -0.149 4.021 4.170 -0.000 0.000 0.243 132 I C 2.334 178.447 176.117 -0.008 0.000 1.094 132 I CA 1.487 62.778 61.300 -0.016 0.000 1.393 132 I CB -1.599 36.385 38.000 -0.026 0.000 1.078 132 I HN 0.553 nan 8.210 nan 0.000 0.417 133 E N 1.312 121.507 120.200 -0.009 0.000 2.070 133 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 133 E C 2.326 178.931 176.600 0.009 0.000 1.004 133 E CA 1.855 58.254 56.400 -0.003 0.000 0.805 133 E CB 0.148 29.844 29.700 -0.006 0.000 0.744 133 E HN 0.220 nan 8.360 nan 0.000 0.451 134 V N 1.089 121.013 119.914 0.017 0.000 2.343 134 V HA -0.273 3.846 4.120 -0.000 0.000 0.247 134 V C 2.420 178.537 176.094 0.039 0.000 1.051 134 V CA 1.615 63.937 62.300 0.038 0.000 1.036 134 V CB -0.428 31.430 31.823 0.058 0.000 0.654 134 V HN 0.322 nan 8.190 nan 0.000 0.451 135 L N -0.866 120.370 121.223 0.023 0.000 2.005 135 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 135 L C 2.394 179.271 176.870 0.010 0.000 1.072 135 L CA 1.540 56.388 54.840 0.012 0.000 0.744 135 L CB -0.561 41.498 42.059 -0.000 0.000 0.895 135 L HN 0.270 nan 8.230 nan 0.000 0.433 136 L N -1.130 120.098 121.223 0.007 0.000 2.046 136 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 136 L C 2.564 179.441 176.870 0.011 0.000 1.077 136 L CA 1.191 56.035 54.840 0.006 0.000 0.747 136 L CB -0.362 41.698 42.059 0.002 0.000 0.896 136 L HN 0.347 nan 8.230 nan 0.000 0.432 137 M N -0.588 119.021 119.600 0.015 0.000 2.248 137 M HA -0.049 4.431 4.480 -0.000 0.000 0.265 137 M C 2.183 178.498 176.300 0.026 0.000 1.079 137 M CA 1.599 56.910 55.300 0.018 0.000 1.150 137 M CB 0.018 32.628 32.600 0.016 0.000 1.366 137 M HN -0.046 nan 8.290 nan 0.000 0.433 138 R N -0.372 120.150 120.500 0.037 0.000 2.265 138 R HA 0.226 4.566 4.340 -0.000 0.000 0.194 138 R C 1.809 178.135 176.300 0.045 0.000 0.931 138 R CA 0.544 56.677 56.100 0.054 0.000 1.032 138 R CB -0.168 30.188 30.300 0.092 0.000 0.980 138 R HN 0.408 nan 8.270 nan 0.000 0.497 139 L N 0.363 121.603 121.223 0.028 0.000 2.477 139 L HA 0.066 4.406 4.340 -0.000 0.000 0.220 139 L C 1.906 178.784 176.870 0.013 0.000 1.106 139 L CA 0.366 55.215 54.840 0.015 0.000 0.851 139 L CB -0.035 42.025 42.059 0.002 0.000 0.994 139 L HN 0.051 nan 8.230 nan 0.000 0.462 140 S N 0.811 116.520 115.700 0.015 0.000 2.370 140 S HA -0.097 4.373 4.470 -0.000 0.000 0.226 140 S C -0.547 174.063 174.600 0.017 0.000 1.033 140 S CA 1.446 59.654 58.200 0.014 0.000 1.011 140 S CB -0.882 62.326 63.200 0.013 0.000 0.852 140 S HN 0.359 nan 8.310 nan 0.000 0.457 141 P HA 0.173 nan 4.420 nan 0.000 0.236 141 P C 0.720 178.033 177.300 0.023 0.000 1.177 141 P CA 0.617 63.730 63.100 0.022 0.000 0.773 141 P CB 0.038 31.753 31.700 0.026 0.000 0.878 142 L N -2.762 118.474 121.223 0.022 0.000 2.556 142 L HA 0.234 4.574 4.340 -0.000 0.000 0.226 142 L C 0.315 177.196 176.870 0.018 0.000 1.089 142 L CA 0.171 55.023 54.840 0.021 0.000 0.864 142 L CB 0.168 42.239 42.059 0.020 0.000 1.067 142 L HN -0.058 nan 8.230 nan 0.000 0.477 143 L N -0.941 120.291 121.223 0.015 0.000 2.465 143 L HA 0.556 4.896 4.340 -0.000 0.000 0.257 143 L C -2.501 174.378 176.870 0.015 0.000 0.988 143 L CA -1.532 53.315 54.840 0.012 0.000 0.827 143 L CB 1.878 43.935 42.059 -0.003 0.000 1.397 143 L HN -0.289 nan 8.230 nan 0.000 0.410 144 P HA 0.248 nan 4.420 nan 0.000 0.272 144 P C -0.081 177.225 177.300 0.009 0.000 1.230 144 P CA -0.286 62.829 63.100 0.025 0.000 0.788 144 P CB 0.703 32.434 31.700 0.052 0.000 0.949 145 A N 2.142 124.969 122.820 0.012 0.000 1.940 145 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 145 A C 2.104 179.687 177.584 -0.002 0.000 1.176 145 A CA 2.092 54.132 52.037 0.005 0.000 0.631 145 A CB -1.659 17.346 19.000 0.009 0.000 0.814 145 A HN 0.566 nan 8.150 nan 0.000 0.446 146 A N -1.217 121.602 122.820 -0.002 0.000 2.019 146 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 146 A C 2.083 179.645 177.584 -0.037 0.000 1.164 146 A CA 1.765 53.794 52.037 -0.013 0.000 0.644 146 A CB -0.379 18.619 19.000 -0.004 0.000 0.805 146 A HN 0.609 nan 8.150 nan 0.000 0.449 147 Q N -0.782 118.989 119.800 -0.049 0.000 2.187 147 Q HA -0.026 4.314 4.340 -0.000 0.000 0.199 147 Q C 1.973 177.948 176.000 -0.042 0.000 0.957 147 Q CA 1.259 57.021 55.803 -0.068 0.000 0.857 147 Q CB -0.069 28.620 28.738 -0.083 0.000 0.929 147 Q HN 0.462 nan 8.270 nan 0.000 0.453 148 V N -0.462 119.436 119.914 -0.026 0.000 2.343 148 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 148 V C 2.099 178.183 176.094 -0.017 0.000 1.051 148 V CA 1.416 63.706 62.300 -0.018 0.000 1.036 148 V CB -0.568 31.250 31.823 -0.008 0.000 0.654 148 V HN 0.198 nan 8.190 nan 0.000 0.451 149 V N 0.426 120.331 119.914 -0.016 0.000 2.261 149 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 149 V C 2.769 178.853 176.094 -0.016 0.000 1.047 149 V CA 2.189 64.482 62.300 -0.013 0.000 1.015 149 V CB -1.186 30.631 31.823 -0.010 0.000 0.642 149 V HN 0.559 nan 8.190 nan 0.000 0.446 150 A N 0.521 123.327 122.820 -0.024 0.000 1.883 150 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 150 A C 2.163 179.733 177.584 -0.023 0.000 1.186 150 A CA 2.326 54.347 52.037 -0.025 0.000 0.624 150 A CB -0.633 18.343 19.000 -0.040 0.000 0.822 150 A HN 0.722 nan 8.150 nan 0.000 0.444 151 I N -2.479 118.074 120.570 -0.028 0.000 2.500 151 I HA -0.060 4.110 4.170 -0.000 0.000 0.252 151 I C 1.915 178.020 176.117 -0.021 0.000 1.142 151 I CA 2.277 63.561 61.300 -0.028 0.000 1.451 151 I CB -0.641 37.336 38.000 -0.039 0.000 1.093 151 I HN 0.100 nan 8.210 nan 0.000 0.430 152 T N 0.403 114.947 114.554 -0.017 0.000 2.821 152 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 152 T C 1.869 176.565 174.700 -0.007 0.000 1.046 152 T CA 1.287 63.380 62.100 -0.011 0.000 1.139 152 T CB -0.286 68.576 68.868 -0.010 0.000 0.871 152 T HN 0.433 nan 8.240 nan 0.000 0.454 153 Q N 0.603 120.399 119.800 -0.007 0.000 2.045 153 Q HA -0.114 4.226 4.340 -0.000 0.000 0.206 153 Q C 2.647 178.649 176.000 0.002 0.000 0.991 153 Q CA 1.335 57.137 55.803 -0.002 0.000 0.851 153 Q CB -0.751 27.985 28.738 -0.003 0.000 0.911 153 Q HN 0.398 nan 8.270 nan 0.000 0.418 154 V N 1.362 121.276 119.914 0.000 0.000 2.282 154 V HA -0.289 3.830 4.120 -0.000 0.000 0.249 154 V C 2.426 178.526 176.094 0.011 0.000 1.057 154 V CA 1.830 64.134 62.300 0.006 0.000 1.032 154 V CB -0.742 31.082 31.823 0.002 0.000 0.645 154 V HN 0.280 nan 8.190 nan 0.000 0.447 155 L N -0.270 120.956 121.223 0.006 0.000 1.994 155 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 155 L C 2.357 179.242 176.870 0.026 0.000 1.071 155 L CA 1.864 56.712 54.840 0.014 0.000 0.745 155 L CB -0.563 41.500 42.059 0.007 0.000 0.892 155 L HN 0.101 nan 8.230 nan 0.000 0.431 156 V N 0.416 120.340 119.914 0.017 0.000 2.515 156 V HA -0.251 3.869 4.120 -0.000 0.000 0.250 156 V C 2.489 178.598 176.094 0.025 0.000 1.058 156 V CA 1.793 64.105 62.300 0.019 0.000 1.064 156 V CB -0.804 31.023 31.823 0.007 0.000 0.675 156 V HN 0.662 nan 8.190 nan 0.000 0.461 157 N N 0.552 119.264 118.700 0.021 0.000 2.106 157 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 157 N C 1.858 177.386 175.510 0.030 0.000 1.029 157 N CA 1.692 54.756 53.050 0.022 0.000 0.848 157 N CB 0.024 38.522 38.487 0.018 0.000 1.007 157 N HN 0.445 nan 8.380 nan 0.000 0.423 158 A N 0.388 123.228 122.820 0.034 0.000 1.968 158 A HA -0.074 4.245 4.320 -0.000 0.000 0.217 158 A C 2.284 179.901 177.584 0.055 0.000 1.169 158 A CA 1.825 53.887 52.037 0.041 0.000 0.638 158 A CB -0.535 18.489 19.000 0.041 0.000 0.812 158 A HN 0.582 nan 8.150 nan 0.000 0.446 159 S N -1.057 114.683 115.700 0.067 0.000 2.503 159 S HA 0.349 4.819 4.470 -0.000 0.000 0.217 159 S C 1.243 175.907 174.600 0.106 0.000 0.999 159 S CA 0.552 58.814 58.200 0.102 0.000 0.914 159 S CB -0.372 62.909 63.200 0.135 0.000 0.782 159 S HN 0.614 nan 8.310 nan 0.000 0.520 160 G N 2.074 110.917 108.800 0.073 0.000 2.582 160 G HA2 0.451 4.411 3.960 -0.000 0.000 0.232 160 G HA3 0.451 4.411 3.960 -0.000 0.000 0.232 160 G C 1.006 175.938 174.900 0.055 0.000 1.458 160 G CA -0.253 44.886 45.100 0.065 0.000 1.062 160 G HN 0.539 nan 8.290 nan 0.000 0.566 161 I N -2.127 118.468 120.570 0.042 0.000 2.614 161 I HA -0.035 4.135 4.170 -0.000 0.000 0.258 161 I C 1.854 177.986 176.117 0.025 0.000 1.189 161 I CA 1.552 62.871 61.300 0.032 0.000 1.462 161 I CB -0.095 37.920 38.000 0.025 0.000 1.092 161 I HN 0.127 nan 8.210 nan 0.000 0.442 162 S N 0.769 116.483 115.700 0.024 0.000 2.528 162 S HA 0.281 4.750 4.470 -0.000 0.000 0.219 162 S C 1.214 175.827 174.600 0.022 0.000 0.985 162 S CA 0.511 58.722 58.200 0.019 0.000 0.914 162 S CB 0.365 63.575 63.200 0.017 0.000 0.776 162 S HN 0.779 nan 8.310 nan 0.000 0.526 163 G N 0.818 109.636 108.800 0.030 0.000 3.088 163 G HA2 0.280 4.240 3.960 -0.000 0.000 0.197 163 G HA3 0.280 4.240 3.960 -0.000 0.000 0.197 163 G C 0.845 175.768 174.900 0.038 0.000 1.611 163 G CA 0.064 45.184 45.100 0.033 0.000 0.771 163 G HN 0.221 nan 8.290 nan 0.000 0.789 164 M N 0.435 120.065 119.600 0.050 0.000 2.089 164 M HA -0.133 4.347 4.480 -0.000 0.000 0.257 164 M C 2.410 178.738 176.300 0.047 0.000 1.071 164 M CA 1.919 57.251 55.300 0.052 0.000 1.096 164 M CB -0.316 32.322 32.600 0.064 0.000 1.330 164 M HN 0.126 nan 8.290 nan 0.000 0.403 165 V N -0.122 119.828 119.914 0.061 0.000 2.295 165 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 165 V C 2.398 178.513 176.094 0.034 0.000 1.049 165 V CA 2.226 64.562 62.300 0.059 0.000 1.024 165 V CB -0.737 31.133 31.823 0.078 0.000 0.648 165 V HN 0.560 nan 8.190 nan 0.000 0.447 166 S N 0.301 116.017 115.700 0.027 0.000 2.368 166 S HA -0.137 4.333 4.470 -0.000 0.000 0.225 166 S C 2.055 176.657 174.600 0.003 0.000 1.030 166 S CA 1.382 59.589 58.200 0.012 0.000 0.999 166 S CB -0.716 62.489 63.200 0.009 0.000 0.844 166 S HN 0.709 nan 8.310 nan 0.000 0.459 167 G N 0.846 109.651 108.800 0.008 0.000 2.442 167 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 167 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 167 G C 1.391 176.287 174.900 -0.006 0.000 1.141 167 G CA 1.242 46.341 45.100 -0.002 0.000 0.763 167 G HN 0.483 nan 8.290 nan 0.000 0.554 168 Q N 0.717 120.521 119.800 0.008 0.000 2.123 168 Q HA 0.023 4.363 4.340 -0.000 0.000 0.199 168 Q C 2.616 178.613 176.000 -0.004 0.000 0.966 168 Q CA 1.788 57.594 55.803 0.006 0.000 0.845 168 Q CB -0.618 28.126 28.738 0.010 0.000 0.907 168 Q HN 0.342 nan 8.270 nan 0.000 0.439 169 S N -0.655 115.044 115.700 -0.002 0.000 2.359 169 S HA -0.111 4.359 4.470 -0.000 0.000 0.224 169 S C 1.775 176.363 174.600 -0.019 0.000 1.035 169 S CA 1.409 59.604 58.200 -0.008 0.000 1.018 169 S CB -0.338 62.860 63.200 -0.004 0.000 0.876 169 S HN 0.511 nan 8.310 nan 0.000 0.448 170 L N 1.294 122.501 121.223 -0.027 0.000 2.093 170 L HA -0.077 4.262 4.340 -0.000 0.000 0.208 170 L C 2.574 179.409 176.870 -0.058 0.000 1.085 170 L CA 1.526 56.341 54.840 -0.043 0.000 0.755 170 L CB -0.596 41.433 42.059 -0.051 0.000 0.904 170 L HN 0.425 nan 8.230 nan 0.000 0.435 171 D N 0.588 120.954 120.400 -0.056 0.000 2.123 171 D HA -0.188 4.452 4.640 -0.000 0.000 0.196 171 D C 2.213 178.492 176.300 -0.036 0.000 0.992 171 D CA 1.356 55.321 54.000 -0.059 0.000 0.833 171 D CB 0.196 40.979 40.800 -0.029 0.000 0.954 171 D HN 0.317 nan 8.370 nan 0.000 0.455 172 L N 0.442 121.650 121.223 -0.025 0.000 2.179 172 L HA -0.097 4.242 4.340 -0.000 0.000 0.208 172 L C 2.777 179.633 176.870 -0.024 0.000 1.096 172 L CA 1.090 55.918 54.840 -0.019 0.000 0.779 172 L CB -0.246 41.804 42.059 -0.015 0.000 0.922 172 L HN 0.075 nan 8.230 nan 0.000 0.443 173 S N -1.283 114.400 115.700 -0.028 0.000 2.387 173 S HA -0.011 4.459 4.470 -0.000 0.000 0.221 173 S C 1.781 176.360 174.600 -0.034 0.000 1.041 173 S CA 0.112 58.295 58.200 -0.028 0.000 0.959 173 S CB -0.099 63.086 63.200 -0.026 0.000 0.843 173 S HN 0.255 nan 8.310 nan 0.000 0.488 174 E N 1.563 121.736 120.200 -0.045 0.000 2.076 174 E HA 0.149 4.499 4.350 -0.000 0.000 0.190 174 E C 1.968 178.534 176.600 -0.057 0.000 0.979 174 E CA 0.494 56.862 56.400 -0.053 0.000 0.807 174 E CB -0.604 29.056 29.700 -0.066 0.000 0.761 174 E HN 0.382 nan 8.360 nan 0.000 0.454 175 L N 1.108 122.294 121.223 -0.062 0.000 2.362 175 L HA -0.066 4.274 4.340 -0.000 0.000 0.219 175 L C 2.199 179.044 176.870 -0.041 0.000 1.134 175 L CA 0.958 55.763 54.840 -0.060 0.000 0.807 175 L CB -0.611 41.413 42.059 -0.058 0.000 0.927 175 L HN 0.032 nan 8.230 nan 0.000 0.447 176 A N -0.067 122.733 122.820 -0.034 0.000 1.877 176 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 176 A C 1.437 179.005 177.584 -0.027 0.000 1.186 176 A CA 1.315 53.337 52.037 -0.026 0.000 0.620 176 A CB -0.428 18.558 19.000 -0.022 0.000 0.822 176 A HN 0.444 nan 8.150 nan 0.000 0.443 177 K N -0.216 120.165 120.400 -0.031 0.000 2.127 177 K HA 0.392 4.712 4.320 -0.000 0.000 0.240 177 K C -0.071 176.508 176.600 -0.035 0.000 1.024 177 K CA 0.245 56.514 56.287 -0.030 0.000 0.918 177 K CB 0.732 33.215 32.500 -0.029 0.000 1.108 177 K HN 0.168 nan 8.250 nan 0.000 0.485 178 S N -1.124 114.556 115.700 -0.033 0.000 2.526 178 S HA 0.029 4.499 4.470 -0.000 0.000 0.245 178 S C 0.801 175.378 174.600 -0.038 0.000 1.103 178 S CA -0.405 57.773 58.200 -0.037 0.000 1.095 178 S CB 0.164 63.345 63.200 -0.031 0.000 0.826 178 S HN 0.646 nan 8.310 nan 0.000 0.468 179 S N 0.531 116.207 115.700 -0.040 0.000 2.517 179 S HA 0.191 4.661 4.470 -0.000 0.000 0.214 179 S C 0.602 175.173 174.600 -0.048 0.000 0.991 179 S CA -0.140 58.036 58.200 -0.039 0.000 0.906 179 S CB -0.024 63.156 63.200 -0.034 0.000 0.789 179 S HN 0.548 nan 8.310 nan 0.000 0.513 180 V N 4.153 124.032 119.914 -0.058 0.000 2.508 180 V HA 0.403 4.523 4.120 -0.000 0.000 0.281 180 V C 0.514 176.559 176.094 -0.082 0.000 1.041 180 V CA 0.233 62.489 62.300 -0.073 0.000 1.016 180 V CB 0.584 32.354 31.823 -0.088 0.000 0.984 180 V HN 0.652 nan 8.190 nan 0.000 0.478 181 T N 2.226 116.733 114.554 -0.078 0.000 2.847 181 T HA 0.281 4.631 4.350 -0.000 0.000 0.279 181 T C 1.026 175.664 174.700 -0.103 0.000 0.984 181 T CA 0.179 62.231 62.100 -0.080 0.000 0.988 181 T CB 1.062 69.895 68.868 -0.058 0.000 1.040 181 T HN 0.789 nan 8.240 nan 0.000 0.528 182 E N -0.103 120.036 120.200 -0.101 0.000 2.110 182 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 182 E C 1.882 178.449 176.600 -0.055 0.000 0.988 182 E CA 1.351 57.690 56.400 -0.102 0.000 0.804 182 E CB -0.032 29.625 29.700 -0.071 0.000 0.745 182 E HN 0.800 nan 8.360 nan 0.000 0.458 183 E N 0.694 120.874 120.200 -0.034 0.000 2.072 183 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 183 E C 1.951 178.531 176.600 -0.034 0.000 0.985 183 E CA 1.591 57.983 56.400 -0.014 0.000 0.801 183 E CB -0.041 29.654 29.700 -0.010 0.000 0.750 183 E HN 0.309 nan 8.360 nan 0.000 0.452 184 Q N -0.485 119.279 119.800 -0.060 0.000 2.123 184 Q HA -0.071 4.269 4.340 -0.000 0.000 0.199 184 Q C 2.207 178.134 176.000 -0.121 0.000 0.966 184 Q CA 1.176 56.932 55.803 -0.078 0.000 0.845 184 Q CB -0.146 28.545 28.738 -0.078 0.000 0.907 184 Q HN 0.286 nan 8.270 nan 0.000 0.439 185 L N 0.836 121.962 121.223 -0.161 0.000 2.046 185 L HA -0.182 4.157 4.340 -0.000 0.000 0.208 185 L C 2.141 178.900 176.870 -0.186 0.000 1.077 185 L CA 1.710 56.393 54.840 -0.263 0.000 0.747 185 L CB -0.115 41.733 42.059 -0.352 0.000 0.896 185 L HN 0.005 nan 8.230 nan 0.000 0.432 186 R N -0.778 119.697 120.500 -0.042 0.000 2.081 186 R HA -0.196 4.144 4.340 -0.000 0.000 0.235 186 R C 2.211 178.544 176.300 0.054 0.000 1.131 186 R CA 1.391 57.558 56.100 0.112 0.000 0.960 186 R CB -0.290 30.090 30.300 0.133 0.000 0.856 186 R HN 0.383 nan 8.270 nan 0.000 0.436 187 E N 1.163 121.358 120.200 -0.008 0.000 2.051 187 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 187 E C 1.707 178.287 176.600 -0.034 0.000 0.991 187 E CA 1.304 57.694 56.400 -0.017 0.000 0.799 187 E CB -0.185 29.498 29.700 -0.027 0.000 0.748 187 E HN 0.255 nan 8.360 nan 0.000 0.449 188 I N 0.473 120.982 120.570 -0.102 0.000 2.127 188 I HA -0.315 3.855 4.170 -0.000 0.000 0.241 188 I C 2.312 178.367 176.117 -0.104 0.000 1.075 188 I CA 1.544 62.753 61.300 -0.152 0.000 1.334 188 I CB -0.414 37.420 38.000 -0.276 0.000 1.040 188 I HN 0.291 nan 8.210 nan 0.000 0.405 189 H N -0.185 118.901 119.070 0.027 0.000 2.423 189 H HA -0.118 4.438 4.556 -0.000 0.000 0.297 189 H C 2.023 177.373 175.328 0.037 0.000 1.075 189 H CA 1.254 57.337 56.048 0.057 0.000 1.342 189 H CB -0.306 29.533 29.762 0.129 0.000 1.395 189 H HN 0.246 nan 8.280 nan 0.000 0.530 190 L N 0.713 122.011 121.223 0.126 0.000 2.093 190 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 190 L C 2.094 178.991 176.870 0.046 0.000 1.085 190 L CA 1.278 56.152 54.840 0.057 0.000 0.755 190 L CB -0.642 41.430 42.059 0.023 0.000 0.904 190 L HN 0.099 nan 8.230 nan 0.000 0.435 191 L N -0.779 120.467 121.223 0.039 0.000 2.095 191 L HA -0.127 4.213 4.340 -0.000 0.000 0.204 191 L C 2.615 179.514 176.870 0.047 0.000 1.080 191 L CA 1.356 56.215 54.840 0.032 0.000 0.759 191 L CB -0.635 41.433 42.059 0.015 0.000 0.914 191 L HN 0.259 nan 8.230 nan 0.000 0.439 192 K N -0.084 120.354 120.400 0.064 0.000 1.991 192 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 192 K C 2.059 178.715 176.600 0.092 0.000 1.045 192 K CA 2.001 58.334 56.287 0.077 0.000 0.937 192 K CB 0.075 32.633 32.500 0.097 0.000 0.720 192 K HN 0.391 nan 8.250 nan 0.000 0.438 193 T N -3.496 111.127 114.554 0.115 0.000 3.056 193 T HA 0.143 4.493 4.350 -0.000 0.000 0.241 193 T C 2.080 176.822 174.700 0.071 0.000 1.006 193 T CA 0.411 62.571 62.100 0.100 0.000 1.115 193 T CB -0.320 68.617 68.868 0.114 0.000 0.939 193 T HN 0.237 nan 8.240 nan 0.000 0.462 194 G N 1.944 110.779 108.800 0.059 0.000 2.469 194 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.220 194 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.220 194 G C 1.681 176.593 174.900 0.020 0.000 1.136 194 G CA 0.775 45.885 45.100 0.016 0.000 0.759 194 G HN 0.512 nan 8.290 nan 0.000 0.562 195 K N -0.793 119.627 120.400 0.034 0.000 2.155 195 K HA 0.135 4.455 4.320 -0.000 0.000 0.203 195 K C 2.287 178.916 176.600 0.048 0.000 1.052 195 K CA 0.388 56.697 56.287 0.037 0.000 0.948 195 K CB -0.100 32.421 32.500 0.035 0.000 0.728 195 K HN 0.258 nan 8.250 nan 0.000 0.448 196 L N 1.041 122.294 121.223 0.050 0.000 2.270 196 L HA 0.015 4.355 4.340 -0.000 0.000 0.210 196 L C 1.808 178.702 176.870 0.039 0.000 1.104 196 L CA 0.988 55.854 54.840 0.044 0.000 0.804 196 L CB 0.027 42.116 42.059 0.050 0.000 0.937 196 L HN 0.082 nan 8.230 nan 0.000 0.450 197 I N -1.528 119.077 120.570 0.059 0.000 2.226 197 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 197 I C 2.124 178.366 176.117 0.207 0.000 1.100 197 I CA 0.704 62.066 61.300 0.103 0.000 1.374 197 I CB -0.226 37.835 38.000 0.101 0.000 1.057 197 I HN 0.215 nan 8.210 nan 0.000 0.413 198 L N 0.849 122.172 121.223 0.166 0.000 2.079 198 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 198 L C 2.651 179.648 176.870 0.212 0.000 1.081 198 L CA 2.097 57.064 54.840 0.213 0.000 0.752 198 L CB -1.198 40.914 42.059 0.087 0.000 0.896 198 L HN 0.219 nan 8.230 nan 0.000 0.433 199 A N -1.704 121.177 122.820 0.101 0.000 2.024 199 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 199 A C 2.478 180.052 177.584 -0.017 0.000 1.164 199 A CA 1.697 53.759 52.037 0.042 0.000 0.643 199 A CB -1.236 17.776 19.000 0.020 0.000 0.806 199 A HN 0.575 nan 8.150 nan 0.000 0.451 200 C N -1.595 117.657 119.300 -0.080 0.000 2.398 200 C HA -0.151 4.309 4.460 -0.000 0.000 0.276 200 C C 2.380 177.161 174.990 -0.349 0.000 1.222 200 C CA 1.115 59.951 59.018 -0.303 0.000 1.746 200 C CB -1.823 25.599 27.740 -0.530 0.000 2.039 200 C HN 0.660 nan 8.230 nan 0.000 0.470 201 F N 0.786 120.719 119.950 -0.027 0.000 2.234 201 F HA -0.021 4.506 4.527 -0.000 0.000 0.296 201 F C 2.561 178.349 175.800 -0.019 0.000 1.089 201 F CA 0.943 58.933 58.000 -0.017 0.000 1.343 201 F CB -0.673 38.340 39.000 0.022 0.000 1.040 201 F HN 0.141 nan 8.300 nan 0.000 0.498 202 E N 0.315 120.610 120.200 0.157 0.000 2.077 202 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 202 E C 2.233 178.845 176.600 0.019 0.000 0.989 202 E CA 1.318 57.764 56.400 0.078 0.000 0.800 202 E CB -0.513 29.224 29.700 0.062 0.000 0.746 202 E HN 0.453 nan 8.360 nan 0.000 0.452 203 M N 0.133 119.723 119.600 -0.016 0.000 2.159 203 M HA -0.132 4.348 4.480 -0.000 0.000 0.263 203 M C 2.414 178.673 176.300 -0.067 0.000 1.063 203 M CA 0.906 56.176 55.300 -0.050 0.000 1.110 203 M CB -0.149 32.405 32.600 -0.076 0.000 1.374 203 M HN -0.076 nan 8.290 nan 0.000 0.411 204 V N 0.537 120.400 119.914 -0.085 0.000 2.307 204 V HA -0.245 3.874 4.120 -0.000 0.000 0.245 204 V C 2.235 178.307 176.094 -0.037 0.000 1.045 204 V CA 1.625 63.872 62.300 -0.090 0.000 1.024 204 V CB -0.492 31.250 31.823 -0.136 0.000 0.651 204 V HN 0.443 nan 8.190 nan 0.000 0.449 205 L N 0.169 121.394 121.223 0.004 0.000 2.083 205 L HA -0.127 4.212 4.340 -0.000 0.000 0.209 205 L C 2.352 179.221 176.870 -0.002 0.000 1.083 205 L CA 1.488 56.341 54.840 0.022 0.000 0.752 205 L CB -0.575 41.516 42.059 0.054 0.000 0.899 205 L HN 0.357 nan 8.230 nan 0.000 0.433 206 A N -0.633 122.177 122.820 -0.018 0.000 2.252 206 A HA 0.221 4.541 4.320 -0.000 0.000 0.207 206 A C 2.188 179.736 177.584 -0.060 0.000 1.194 206 A CA 0.919 52.932 52.037 -0.039 0.000 0.809 206 A CB -0.437 18.542 19.000 -0.036 0.000 0.814 206 A HN 0.367 nan 8.150 nan 0.000 0.482 207 A N -1.051 121.740 122.820 -0.049 0.000 2.030 207 A HA 0.140 4.460 4.320 -0.000 0.000 0.215 207 A C 1.200 178.758 177.584 -0.043 0.000 1.164 207 A CA 0.349 52.356 52.037 -0.050 0.000 0.697 207 A CB 0.020 18.993 19.000 -0.045 0.000 0.827 207 A HN 0.518 nan 8.150 nan 0.000 0.457 208 Q N -1.124 118.659 119.800 -0.029 0.000 2.215 208 Q HA 0.292 4.632 4.340 -0.000 0.000 0.256 208 Q C 0.120 176.109 176.000 -0.019 0.000 0.972 208 Q CA -0.693 55.113 55.803 0.006 0.000 0.889 208 Q CB 0.803 29.563 28.738 0.035 0.000 1.281 208 Q HN 0.490 nan 8.270 nan 0.000 0.456 209 H N 0.825 119.903 119.070 0.012 0.000 2.294 209 H HA 0.091 4.647 4.556 -0.000 0.000 0.306 209 H C -0.216 175.120 175.328 0.014 0.000 1.065 209 H CA 1.118 57.173 56.048 0.012 0.000 1.343 209 H CB 0.923 30.691 29.762 0.010 0.000 1.396 209 H HN 0.545 nan 8.280 nan 0.000 0.506 210 E N 1.185 121.475 120.200 0.151 0.000 2.325 210 E HA 0.270 4.620 4.350 -0.000 0.000 0.248 210 E C -1.060 175.581 176.600 0.067 0.000 0.912 210 E CA -0.297 56.157 56.400 0.089 0.000 0.782 210 E CB 2.298 32.044 29.700 0.077 0.000 1.264 210 E HN -0.048 nan 8.360 nan 0.000 0.417 211 V N 1.594 121.543 119.914 0.057 0.000 2.644 211 V HA 0.183 4.303 4.120 -0.000 0.000 0.295 211 V C 0.749 176.873 176.094 0.050 0.000 1.053 211 V CA -0.701 61.633 62.300 0.057 0.000 0.987 211 V CB 1.634 33.494 31.823 0.062 0.000 1.006 211 V HN 0.584 nan 8.190 nan 0.000 0.472 212 S N 1.935 117.665 115.700 0.049 0.000 2.558 212 S HA -0.020 4.450 4.470 -0.000 0.000 0.293 212 S C 1.223 175.841 174.600 0.028 0.000 1.292 212 S CA -0.176 58.044 58.200 0.032 0.000 1.063 212 S CB 0.378 63.592 63.200 0.024 0.000 0.831 212 S HN 0.804 nan 8.310 nan 0.000 0.499 213 E N 3.446 123.656 120.200 0.016 0.000 2.153 213 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 213 E C 1.924 178.524 176.600 0.000 0.000 0.988 213 E CA 1.287 57.694 56.400 0.011 0.000 0.811 213 E CB -0.116 29.588 29.700 0.006 0.000 0.746 213 E HN 0.751 nan 8.360 nan 0.000 0.466 214 Q N 0.297 120.086 119.800 -0.017 0.000 2.124 214 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 214 Q C 2.225 178.191 176.000 -0.058 0.000 0.977 214 Q CA 0.980 56.754 55.803 -0.049 0.000 0.850 214 Q CB -0.149 28.543 28.738 -0.078 0.000 0.901 214 Q HN 0.310 nan 8.270 nan 0.000 0.429 215 I N 0.344 120.904 120.570 -0.017 0.000 2.202 215 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 215 I C 2.021 178.213 176.117 0.125 0.000 1.091 215 I CA 1.079 62.421 61.300 0.070 0.000 1.368 215 I CB -0.246 37.855 38.000 0.169 0.000 1.058 215 I HN 0.151 nan 8.210 nan 0.000 0.410 216 K N 0.343 120.792 120.400 0.082 0.000 2.044 216 K HA -0.229 4.091 4.320 -0.000 0.000 0.210 216 K C 2.351 178.982 176.600 0.052 0.000 1.049 216 K CA 2.011 58.342 56.287 0.072 0.000 0.927 216 K CB -0.391 32.138 32.500 0.049 0.000 0.713 216 K HN 0.245 nan 8.250 nan 0.000 0.443 217 S N 0.579 116.295 115.700 0.026 0.000 2.383 217 S HA -0.114 4.356 4.470 -0.000 0.000 0.227 217 S C 2.101 176.705 174.600 0.007 0.000 1.026 217 S CA 1.156 59.361 58.200 0.009 0.000 0.981 217 S CB -0.123 63.073 63.200 -0.007 0.000 0.818 217 S HN 0.346 nan 8.310 nan 0.000 0.472 218 A N 1.656 124.483 122.820 0.012 0.000 1.873 218 A HA 0.125 4.445 4.320 -0.000 0.000 0.215 218 A C 2.288 179.918 177.584 0.077 0.000 1.186 218 A CA 1.389 53.441 52.037 0.025 0.000 0.616 218 A CB -0.830 18.149 19.000 -0.035 0.000 0.823 218 A HN 0.575 nan 8.150 nan 0.000 0.442 219 L N -1.341 119.946 121.223 0.107 0.000 2.093 219 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 219 L C 2.842 179.590 176.870 -0.203 0.000 1.085 219 L CA 1.329 56.167 54.840 -0.003 0.000 0.755 219 L CB -0.465 41.681 42.059 0.145 0.000 0.904 219 L HN 0.356 nan 8.230 nan 0.000 0.435 220 R N -0.759 119.696 120.500 -0.075 0.000 2.115 220 R HA -0.104 4.235 4.340 -0.000 0.000 0.230 220 R C 2.276 178.526 176.300 -0.084 0.000 1.111 220 R CA 1.686 57.735 56.100 -0.084 0.000 0.976 220 R CB -0.343 29.948 30.300 -0.015 0.000 0.870 220 R HN 0.308 nan 8.270 nan 0.000 0.445 221 T N -0.103 114.431 114.554 -0.033 0.000 2.770 221 T HA -0.168 4.182 4.350 -0.000 0.000 0.263 221 T C 1.359 176.066 174.700 0.011 0.000 1.039 221 T CA 1.172 63.289 62.100 0.028 0.000 1.142 221 T CB -0.379 68.492 68.868 0.005 0.000 0.868 221 T HN 0.279 nan 8.240 nan 0.000 0.435 222 Y N 2.013 122.198 120.300 -0.192 0.000 2.097 222 Y HA -0.080 4.469 4.550 -0.000 0.000 0.282 222 Y C 2.555 178.223 175.900 -0.387 0.000 1.152 222 Y CA 1.468 59.414 58.100 -0.256 0.000 1.136 222 Y CB -0.880 37.419 38.460 -0.267 0.000 0.975 222 Y HN 0.186 nan 8.280 nan 0.000 0.498 223 G N 0.135 108.579 108.800 -0.593 0.000 2.446 223 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.217 223 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.217 223 G C 1.720 176.424 174.900 -0.326 0.000 1.168 223 G CA 1.165 45.913 45.100 -0.586 0.000 0.771 223 G HN 0.449 nan 8.290 nan 0.000 0.551 224 K N -0.394 119.858 120.400 -0.247 0.000 2.026 224 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 224 K C 2.206 178.581 176.600 -0.374 0.000 1.048 224 K CA 1.376 57.516 56.287 -0.245 0.000 0.929 224 K CB -0.330 32.060 32.500 -0.183 0.000 0.713 224 K HN 0.433 nan 8.250 nan 0.000 0.439 225 H N -0.511 118.359 119.070 -0.333 0.000 2.482 225 H HA -0.020 4.536 4.556 -0.000 0.000 0.286 225 H C 2.084 177.047 175.328 -0.608 0.000 1.017 225 H CA 1.001 56.831 56.048 -0.363 0.000 1.322 225 H CB 0.308 29.936 29.762 -0.224 0.000 1.426 225 H HN 0.194 nan 8.280 nan 0.000 0.546 226 I N 0.584 120.742 120.570 -0.687 0.000 2.353 226 I HA -0.077 4.093 4.170 -0.000 0.000 0.248 226 I C 2.600 178.010 176.117 -1.178 0.000 1.119 226 I CA 0.905 61.577 61.300 -1.045 0.000 1.417 226 I CB -0.283 37.029 38.000 -1.147 0.000 1.078 226 I HN 0.153 nan 8.210 nan 0.000 0.421 227 G N 0.127 108.505 108.800 -0.704 0.000 2.422 227 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 227 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 227 G C 1.595 176.280 174.900 -0.359 0.000 1.146 227 G CA 0.932 45.769 45.100 -0.439 0.000 0.769 227 G HN 0.369 nan 8.290 nan 0.000 0.547 228 L N 0.458 121.423 121.223 -0.430 0.000 2.095 228 L HA 0.201 4.541 4.340 -0.000 0.000 0.204 228 L C 2.670 179.238 176.870 -0.504 0.000 1.080 228 L CA 1.289 55.881 54.840 -0.414 0.000 0.759 228 L CB -0.593 41.158 42.059 -0.512 0.000 0.914 228 L HN 0.047 nan 8.230 nan 0.000 0.439 229 V N -0.720 118.836 119.914 -0.598 0.000 2.809 229 V HA -0.207 3.913 4.120 -0.000 0.000 0.256 229 V C 2.337 178.283 176.094 -0.247 0.000 1.080 229 V CA 1.127 63.103 62.300 -0.540 0.000 1.102 229 V CB -0.557 30.833 31.823 -0.720 0.000 0.705 229 V HN 0.389 nan 8.190 nan 0.000 0.475 230 F N 0.208 119.999 119.950 -0.265 0.000 2.134 230 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 230 F C 2.480 178.198 175.800 -0.137 0.000 1.097 230 F CA 1.923 59.839 58.000 -0.141 0.000 1.264 230 F CB -1.166 37.769 39.000 -0.108 0.000 1.001 230 F HN 0.261 nan 8.300 nan 0.000 0.479 231 Q N -0.181 119.617 119.800 -0.003 0.000 2.172 231 Q HA -0.102 4.237 4.340 -0.000 0.000 0.200 231 Q C 2.189 178.123 176.000 -0.110 0.000 0.964 231 Q CA 1.291 57.031 55.803 -0.105 0.000 0.855 231 Q CB -0.279 28.300 28.738 -0.265 0.000 0.918 231 Q HN 0.380 nan 8.270 nan 0.000 0.444 232 M N -0.560 118.835 119.600 -0.341 0.000 2.117 232 M HA -0.230 4.250 4.480 -0.000 0.000 0.262 232 M C 2.141 178.409 176.300 -0.053 0.000 1.065 232 M CA 1.697 56.754 55.300 -0.406 0.000 1.114 232 M CB -0.164 32.059 32.600 -0.628 0.000 1.361 232 M HN 0.243 nan 8.290 nan 0.000 0.408 233 Q N 0.136 119.932 119.800 -0.006 0.000 2.079 233 Q HA -0.183 4.157 4.340 -0.000 0.000 0.200 233 Q C 1.625 177.724 176.000 0.165 0.000 0.974 233 Q CA 1.287 57.152 55.803 0.103 0.000 0.840 233 Q CB -0.072 28.747 28.738 0.135 0.000 0.898 233 Q HN 0.451 nan 8.270 nan 0.000 0.430 234 D N 0.733 121.200 120.400 0.111 0.000 2.104 234 D HA -0.156 4.484 4.640 -0.000 0.000 0.194 234 D C 1.419 177.796 176.300 0.129 0.000 0.994 234 D CA 1.237 55.297 54.000 0.099 0.000 0.830 234 D CB -0.272 40.563 40.800 0.058 0.000 0.959 234 D HN 0.184 nan 8.370 nan 0.000 0.452 235 D N -0.616 119.881 120.400 0.161 0.000 2.144 235 D HA -0.161 4.479 4.640 -0.000 0.000 0.199 235 D C 1.913 178.323 176.300 0.184 0.000 0.984 235 D CA 0.562 54.672 54.000 0.183 0.000 0.834 235 D CB -0.497 40.479 40.800 0.294 0.000 0.955 235 D HN 0.296 nan 8.370 nan 0.000 0.465 236 Y N 1.385 121.765 120.300 0.134 0.000 2.070 236 Y HA -0.187 4.363 4.550 -0.000 0.000 0.280 236 Y C 2.233 178.245 175.900 0.187 0.000 1.148 236 Y CA 1.485 59.711 58.100 0.209 0.000 1.125 236 Y CB -0.410 38.168 38.460 0.196 0.000 0.975 236 Y HN -0.098 nan 8.280 nan 0.000 0.492 237 L N -0.271 121.117 121.223 0.275 0.000 2.046 237 L HA -0.257 4.082 4.340 -0.000 0.000 0.208 237 L C 2.139 179.026 176.870 0.029 0.000 1.077 237 L CA 1.574 56.505 54.840 0.153 0.000 0.747 237 L CB -0.761 41.396 42.059 0.164 0.000 0.896 237 L HN 0.195 nan 8.230 nan 0.000 0.432 238 D N 0.025 120.436 120.400 0.019 0.000 2.170 238 D HA -0.240 4.400 4.640 -0.000 0.000 0.193 238 D C 1.984 178.222 176.300 -0.104 0.000 1.004 238 D CA 1.514 55.500 54.000 -0.024 0.000 0.860 238 D CB -0.028 40.770 40.800 -0.003 0.000 0.931 238 D HN 0.170 nan 8.370 nan 0.000 0.448 239 L N -1.528 119.553 121.223 -0.237 0.000 2.408 239 L HA 0.050 4.390 4.340 -0.000 0.000 0.215 239 L C 1.042 177.616 176.870 -0.493 0.000 1.081 239 L CA 0.788 55.370 54.840 -0.429 0.000 0.840 239 L CB 0.148 41.806 42.059 -0.669 0.000 1.002 239 L HN -0.021 nan 8.230 nan 0.000 0.468 240 Y N -0.770 119.423 120.300 -0.179 0.000 2.442 240 Y HA 0.660 5.210 4.550 -0.000 0.000 0.250 240 Y C 0.800 176.630 175.900 -0.115 0.000 1.113 240 Y CA -0.133 57.840 58.100 -0.213 0.000 1.273 240 Y CB 0.001 38.179 38.460 -0.469 0.000 1.138 240 Y HN 0.128 nan 8.280 nan 0.000 0.522 259 T N 2.393 116.929 114.554 -0.029 0.000 2.771 259 T HA 0.495 4.845 4.350 -0.000 0.000 0.291 259 T C 0.265 174.941 174.700 -0.040 0.000 0.954 259 T CA 0.268 62.345 62.100 -0.039 0.000 1.045 259 T CB 1.055 69.888 68.868 -0.059 0.000 0.917 259 T HN 0.297 nan 8.240 nan 0.000 0.484 260 T N 1.684 116.227 114.554 -0.017 0.000 2.676 260 T HA 0.509 4.859 4.350 -0.000 0.000 0.269 260 T C 0.659 175.362 174.700 0.005 0.000 0.952 260 T CA -0.786 61.325 62.100 0.019 0.000 1.040 260 T CB 0.361 69.289 68.868 0.100 0.000 1.352 260 T HN 0.334 nan 8.240 nan 0.000 0.554 261 F N 0.699 120.759 119.950 0.184 0.000 2.325 261 F HA 0.278 4.805 4.527 -0.000 0.000 0.299 261 F C 2.803 178.794 175.800 0.319 0.000 1.090 261 F CA 0.905 59.076 58.000 0.285 0.000 1.392 261 F CB -0.634 38.528 39.000 0.270 0.000 1.053 261 F HN 0.720 nan 8.300 nan 0.000 0.521 262 A N -0.464 122.574 122.820 0.363 0.000 2.119 262 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 262 A C 2.198 179.886 177.584 0.172 0.000 1.152 262 A CA 1.708 53.904 52.037 0.265 0.000 0.708 262 A CB -1.138 17.909 19.000 0.078 0.000 0.805 262 A HN 0.395 nan 8.150 nan 0.000 0.460 263 T N -2.340 112.280 114.554 0.110 0.000 2.976 263 T HA 0.099 4.449 4.350 -0.000 0.000 0.257 263 T C 1.752 176.464 174.700 0.020 0.000 1.051 263 T CA 1.006 63.133 62.100 0.045 0.000 1.141 263 T CB -0.390 68.477 68.868 -0.002 0.000 0.881 263 T HN 0.239 nan 8.240 nan 0.000 0.461 264 L N -0.947 120.269 121.223 -0.011 0.000 2.179 264 L HA 0.349 4.689 4.340 -0.000 0.000 0.208 264 L C 0.201 176.875 176.870 -0.327 0.000 1.096 264 L CA 0.539 55.254 54.840 -0.208 0.000 0.779 264 L CB -0.129 41.727 42.059 -0.339 0.000 0.922 264 L HN 0.196 nan 8.230 nan 0.000 0.443 265 F N -0.391 119.656 119.950 0.162 0.000 2.522 265 F HA 0.276 4.803 4.527 -0.000 0.000 0.324 265 F C 0.498 176.405 175.800 0.178 0.000 1.077 265 F CA -1.429 56.673 58.000 0.170 0.000 0.944 265 F CB 0.959 40.085 39.000 0.209 0.000 1.175 265 F HN -0.054 nan 8.300 nan 0.000 0.468 266 N N 0.543 119.450 118.700 0.345 0.000 2.364 266 N HA 0.198 4.938 4.740 -0.000 0.000 0.264 266 N C 0.786 176.470 175.510 0.290 0.000 1.263 266 N CA -0.650 52.562 53.050 0.271 0.000 0.959 266 N CB 0.626 39.220 38.487 0.178 0.000 1.204 266 N HN 0.541 nan 8.380 nan 0.000 0.550 267 K N -0.718 119.803 120.400 0.201 0.000 2.000 267 K HA -0.266 4.054 4.320 -0.000 0.000 0.218 267 K C 1.701 178.368 176.600 0.112 0.000 1.053 267 K CA 2.197 58.509 56.287 0.042 0.000 0.946 267 K CB -0.324 32.078 32.500 -0.163 0.000 0.723 267 K HN 0.772 nan 8.250 nan 0.000 0.446 268 Q N 0.025 119.871 119.800 0.077 0.000 2.444 268 Q HA -0.092 4.248 4.340 -0.000 0.000 0.206 268 Q C 1.640 177.680 176.000 0.067 0.000 0.948 268 Q CA 0.987 56.824 55.803 0.056 0.000 0.946 268 Q CB 0.275 29.033 28.738 0.034 0.000 1.027 268 Q HN 0.557 nan 8.270 nan 0.000 0.513 269 Q N -0.042 119.832 119.800 0.124 0.000 2.226 269 Q HA 0.041 4.381 4.340 -0.000 0.000 0.199 269 Q C 1.796 177.797 176.000 0.002 0.000 0.945 269 Q CA 0.140 56.025 55.803 0.137 0.000 0.861 269 Q CB 0.263 29.189 28.738 0.312 0.000 0.953 269 Q HN 0.297 nan 8.270 nan 0.000 0.490 270 L N 1.414 122.691 121.223 0.090 0.000 2.093 270 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 270 L C 1.681 178.478 176.870 -0.122 0.000 1.085 270 L CA 1.825 56.647 54.840 -0.030 0.000 0.755 270 L CB -0.341 41.906 42.059 0.313 0.000 0.904 270 L HN 0.206 nan 8.230 nan 0.000 0.435 271 E N -0.657 119.501 120.200 -0.069 0.000 2.070 271 E HA -0.322 4.028 4.350 -0.000 0.000 0.197 271 E C 2.005 178.525 176.600 -0.134 0.000 1.004 271 E CA 1.524 57.819 56.400 -0.175 0.000 0.805 271 E CB -0.055 29.593 29.700 -0.085 0.000 0.744 271 E HN 0.555 nan 8.360 nan 0.000 0.451 272 E N 0.996 121.140 120.200 -0.094 0.000 2.085 272 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 272 E C 1.829 178.358 176.600 -0.118 0.000 0.994 272 E CA 1.395 57.745 56.400 -0.084 0.000 0.801 272 E CB -0.005 29.666 29.700 -0.048 0.000 0.743 272 E HN 0.128 nan 8.360 nan 0.000 0.453 273 E N 0.389 120.472 120.200 -0.194 0.000 2.077 273 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 273 E C 2.164 178.725 176.600 -0.065 0.000 0.989 273 E CA 1.029 57.320 56.400 -0.181 0.000 0.800 273 E CB -0.276 29.160 29.700 -0.439 0.000 0.746 273 E HN 0.389 nan 8.360 nan 0.000 0.452 274 I N 1.210 121.708 120.570 -0.121 0.000 2.091 274 I HA -0.266 3.904 4.170 -0.000 0.000 0.239 274 I C 2.471 178.647 176.117 0.099 0.000 1.061 274 I CA 1.448 62.727 61.300 -0.035 0.000 1.317 274 I CB -1.653 36.293 38.000 -0.090 0.000 1.031 274 I HN -0.030 nan 8.210 nan 0.000 0.401 275 A N 0.477 123.311 122.820 0.024 0.000 1.933 275 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 275 A C 2.590 180.183 177.584 0.015 0.000 1.175 275 A CA 1.690 53.748 52.037 0.035 0.000 0.628 275 A CB -0.933 18.052 19.000 -0.025 0.000 0.814 275 A HN 0.263 nan 8.150 nan 0.000 0.444 276 V N -0.449 119.430 119.914 -0.058 0.000 2.307 276 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 276 V C 2.416 178.379 176.094 -0.218 0.000 1.045 276 V CA 2.014 64.220 62.300 -0.158 0.000 1.024 276 V CB -0.915 30.767 31.823 -0.234 0.000 0.651 276 V HN 0.656 nan 8.190 nan 0.000 0.449 277 H N -2.050 116.963 119.070 -0.096 0.000 2.428 277 H HA -0.088 4.468 4.556 -0.000 0.000 0.296 277 H C 2.279 177.483 175.328 -0.206 0.000 1.062 277 H CA 1.697 57.669 56.048 -0.127 0.000 1.350 277 H CB -0.069 29.590 29.762 -0.172 0.000 1.403 277 H HN 0.444 nan 8.280 nan 0.000 0.533 278 Y N 1.556 121.845 120.300 -0.018 0.000 2.181 278 Y HA -0.179 4.371 4.550 -0.000 0.000 0.288 278 Y C 2.793 178.663 175.900 -0.050 0.000 1.146 278 Y CA 1.025 59.097 58.100 -0.047 0.000 1.164 278 Y CB -0.100 38.338 38.460 -0.037 0.000 0.982 278 Y HN 0.114 nan 8.280 nan 0.000 0.515 279 Q N -0.334 119.513 119.800 0.079 0.000 2.084 279 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 279 Q C 2.259 178.228 176.000 -0.052 0.000 0.978 279 Q CA 1.214 57.022 55.803 0.007 0.000 0.844 279 Q CB -0.328 28.392 28.738 -0.030 0.000 0.898 279 Q HN 0.445 nan 8.270 nan 0.000 0.426 280 I N 0.433 120.915 120.570 -0.147 0.000 2.226 280 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 280 I C 2.322 178.331 176.117 -0.180 0.000 1.100 280 I CA 1.274 62.418 61.300 -0.260 0.000 1.374 280 I CB -1.447 36.207 38.000 -0.577 0.000 1.057 280 I HN 0.043 nan 8.210 nan 0.000 0.413 281 A N 0.675 123.423 122.820 -0.121 0.000 1.902 281 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 281 A C 2.354 180.076 177.584 0.230 0.000 1.181 281 A CA 1.398 53.448 52.037 0.022 0.000 0.623 281 A CB -0.458 18.438 19.000 -0.173 0.000 0.818 281 A HN 0.271 nan 8.150 nan 0.000 0.443 282 M N -0.163 119.537 119.600 0.167 0.000 2.080 282 M HA -0.163 4.317 4.480 -0.000 0.000 0.260 282 M C 1.459 177.811 176.300 0.087 0.000 1.068 282 M CA 1.690 57.081 55.300 0.150 0.000 1.109 282 M CB -1.308 31.357 32.600 0.108 0.000 1.342 282 M HN 0.343 nan 8.290 nan 0.000 0.405 283 D N 0.531 120.950 120.400 0.032 0.000 2.144 283 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 283 D C 2.071 178.367 176.300 -0.005 0.000 0.978 283 D CA 1.688 55.685 54.000 -0.004 0.000 0.833 283 D CB -0.318 40.457 40.800 -0.041 0.000 0.961 283 D HN 0.413 nan 8.370 nan 0.000 0.470 284 S N 0.053 115.761 115.700 0.013 0.000 2.442 284 S HA -0.085 4.385 4.470 -0.000 0.000 0.236 284 S C 1.923 176.548 174.600 0.042 0.000 1.007 284 S CA 0.525 58.734 58.200 0.016 0.000 0.965 284 S CB -0.482 62.749 63.200 0.051 0.000 0.773 284 S HN 0.274 nan 8.310 nan 0.000 0.504 285 L N 0.036 121.316 121.223 0.095 0.000 2.567 285 L HA 0.273 4.613 4.340 -0.000 0.000 0.225 285 L C 2.618 179.558 176.870 0.116 0.000 1.119 285 L CA 0.037 54.989 54.840 0.186 0.000 0.871 285 L CB -0.281 41.855 42.059 0.128 0.000 1.036 285 L HN 0.202 nan 8.230 nan 0.000 0.459 286 R N 0.238 120.746 120.500 0.013 0.000 2.193 286 R HA -0.118 4.222 4.340 -0.000 0.000 0.229 286 R C 2.243 178.495 176.300 -0.081 0.000 1.110 286 R CA 0.886 56.976 56.100 -0.017 0.000 0.988 286 R CB -0.183 30.099 30.300 -0.029 0.000 0.871 286 R HN 0.351 nan 8.270 nan 0.000 0.458 287 L N 0.109 121.202 121.223 -0.216 0.000 2.042 287 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 287 L C 1.445 178.117 176.870 -0.331 0.000 1.076 287 L CA 1.724 56.341 54.840 -0.372 0.000 0.749 287 L CB -0.112 41.538 42.059 -0.682 0.000 0.893 287 L HN 0.155 nan 8.230 nan 0.000 0.432 288 F N -0.294 119.647 119.950 -0.016 0.000 2.558 288 F HA 0.155 4.682 4.527 -0.000 0.000 0.298 288 F C 1.956 177.750 175.800 -0.009 0.000 1.119 288 F CA 0.640 58.632 58.000 -0.013 0.000 1.451 288 F CB -0.926 38.062 39.000 -0.019 0.000 1.091 288 F HN 0.283 nan 8.300 nan 0.000 0.563 289 G N 0.423 109.299 108.800 0.126 0.000 2.602 289 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.310 289 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.310 289 G C 1.484 176.432 174.900 0.080 0.000 1.183 289 G CA 0.628 45.772 45.100 0.075 0.000 0.979 289 G HN 0.222 nan 8.290 nan 0.000 0.545 290 S N 0.444 116.181 115.700 0.062 0.000 2.368 290 S HA -0.072 4.398 4.470 -0.000 0.000 0.225 290 S C 2.133 176.762 174.600 0.048 0.000 1.030 290 S CA 1.956 60.184 58.200 0.046 0.000 0.999 290 S CB -0.279 62.942 63.200 0.034 0.000 0.844 290 S HN 0.616 nan 8.310 nan 0.000 0.459 291 K N 0.859 121.298 120.400 0.065 0.000 2.360 291 K HA -0.028 4.292 4.320 -0.000 0.000 0.201 291 K C 1.347 177.950 176.600 0.004 0.000 1.046 291 K CA 1.039 57.350 56.287 0.041 0.000 0.940 291 K CB -0.123 32.413 32.500 0.060 0.000 0.748 291 K HN 0.333 nan 8.250 nan 0.000 0.465 292 A N -0.536 122.302 122.820 0.031 0.000 2.387 292 A HA 0.328 4.647 4.320 -0.000 0.000 0.234 292 A C 1.720 179.309 177.584 0.007 0.000 1.253 292 A CA 0.533 52.564 52.037 -0.010 0.000 0.894 292 A CB 0.050 19.084 19.000 0.055 0.000 0.963 292 A HN 0.297 nan 8.150 nan 0.000 0.508 293 A N 0.209 123.041 122.820 0.020 0.000 1.978 293 A HA 0.115 4.435 4.320 -0.000 0.000 0.220 293 A C 2.338 179.935 177.584 0.022 0.000 1.170 293 A CA 1.925 53.975 52.037 0.022 0.000 0.636 293 A CB -0.608 18.404 19.000 0.019 0.000 0.810 293 A HN 0.998 nan 8.150 nan 0.000 0.448 294 A N -0.857 121.976 122.820 0.021 0.000 1.929 294 A HA 0.097 4.417 4.320 -0.000 0.000 0.216 294 A C 2.049 179.660 177.584 0.045 0.000 1.176 294 A CA 1.501 53.559 52.037 0.035 0.000 0.628 294 A CB -0.478 18.552 19.000 0.049 0.000 0.816 294 A HN 0.572 nan 8.150 nan 0.000 0.444 295 L N -0.023 121.211 121.223 0.019 0.000 2.093 295 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 295 L C 2.121 179.018 176.870 0.045 0.000 1.085 295 L CA 1.476 56.320 54.840 0.006 0.000 0.755 295 L CB -0.512 41.481 42.059 -0.110 0.000 0.904 295 L HN 0.419 nan 8.230 nan 0.000 0.435 296 I N -0.838 119.755 120.570 0.038 0.000 2.226 296 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 296 I C 2.490 178.651 176.117 0.073 0.000 1.100 296 I CA 0.983 62.324 61.300 0.068 0.000 1.374 296 I CB -0.335 37.696 38.000 0.051 0.000 1.057 296 I HN 0.270 nan 8.210 nan 0.000 0.413 297 E N 0.624 120.856 120.200 0.054 0.000 2.077 297 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 297 E C 2.148 178.785 176.600 0.063 0.000 0.989 297 E CA 1.292 57.719 56.400 0.046 0.000 0.800 297 E CB -0.295 29.425 29.700 0.033 0.000 0.746 297 E HN 0.318 nan 8.360 nan 0.000 0.452 298 L N 0.921 122.199 121.223 0.091 0.000 2.017 298 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 298 L C 2.240 179.207 176.870 0.162 0.000 1.073 298 L CA 2.090 57.004 54.840 0.123 0.000 0.745 298 L CB -0.912 41.237 42.059 0.150 0.000 0.894 298 L HN 0.041 nan 8.230 nan 0.000 0.432 299 T N -0.576 114.106 114.554 0.212 0.000 2.759 299 T HA -0.212 4.138 4.350 -0.000 0.000 0.269 299 T C 1.889 176.632 174.700 0.072 0.000 1.042 299 T CA 1.770 64.033 62.100 0.271 0.000 1.140 299 T CB -0.230 68.861 68.868 0.371 0.000 0.864 299 T HN 0.358 nan 8.240 nan 0.000 0.455 300 K N 0.778 121.193 120.400 0.026 0.000 2.097 300 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 300 K C 2.665 179.221 176.600 -0.074 0.000 1.050 300 K CA 1.082 57.334 56.287 -0.058 0.000 0.938 300 K CB -0.106 32.380 32.500 -0.024 0.000 0.718 300 K HN 0.418 nan 8.250 nan 0.000 0.442 301 Q N 0.658 120.449 119.800 -0.015 0.000 2.046 301 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 301 Q C 2.153 178.143 176.000 -0.016 0.000 0.975 301 Q CA 1.189 56.986 55.803 -0.010 0.000 0.836 301 Q CB -0.075 28.675 28.738 0.020 0.000 0.896 301 Q HN 0.250 nan 8.270 nan 0.000 0.428 302 L N 0.401 121.643 121.223 0.032 0.000 2.046 302 L HA -0.260 4.080 4.340 -0.000 0.000 0.208 302 L C 2.652 179.506 176.870 -0.026 0.000 1.077 302 L CA 1.420 56.321 54.840 0.103 0.000 0.747 302 L CB -0.407 41.866 42.059 0.356 0.000 0.896 302 L HN 0.337 nan 8.230 nan 0.000 0.432 303 Q N 0.328 119.881 119.800 -0.412 0.000 2.124 303 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 303 Q C 1.789 177.610 176.000 -0.298 0.000 0.977 303 Q CA 1.465 56.805 55.803 -0.771 0.000 0.850 303 Q CB 0.004 28.121 28.738 -1.035 0.000 0.901 303 Q HN 0.506 nan 8.270 nan 0.000 0.429 304 N N 0.021 118.614 118.700 -0.180 0.000 2.571 304 N HA -0.057 4.683 4.740 -0.000 0.000 0.189 304 N C 0.972 176.455 175.510 -0.044 0.000 1.154 304 N CA 0.169 53.163 53.050 -0.094 0.000 0.907 304 N CB 0.099 38.547 38.487 -0.065 0.000 0.977 304 N HN 0.245 nan 8.380 nan 0.000 0.449 305 R N 0.001 120.484 120.500 -0.029 0.000 2.328 305 R HA 0.052 4.392 4.340 -0.000 0.000 0.207 305 R C 0.459 176.784 176.300 0.042 0.000 1.056 305 R CA 0.589 56.697 56.100 0.013 0.000 1.016 305 R CB 0.216 30.532 30.300 0.027 0.000 0.872 305 R HN 0.018 nan 8.270 nan 0.000 0.471 306 S N -0.269 115.439 115.700 0.014 0.000 3.021 306 S HA 0.151 4.621 4.470 -0.000 0.000 0.252 306 S C -0.053 174.550 174.600 0.004 0.000 0.996 306 S CA -0.454 57.767 58.200 0.036 0.000 1.084 306 S CB 0.564 63.721 63.200 -0.073 0.000 1.021 306 S HN 0.186 nan 8.310 nan 0.000 0.566 307 N N 1.994 120.694 118.700 0.000 0.000 2.434 307 N HA 0.238 4.978 4.740 -0.000 0.000 0.196 307 N C 0.458 175.978 175.510 0.017 0.000 1.183 307 N CA 0.041 53.084 53.050 -0.012 0.000 0.849 307 N CB -0.430 38.041 38.487 -0.026 0.000 0.992 307 N HN 0.504 nan 8.380 nan 0.000 0.460 308 L N 0.000 121.257 121.223 0.057 0.000 2.949 308 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 308 L CA 0.000 54.877 54.840 0.062 0.000 0.813 308 L CB 0.000 42.123 42.059 0.106 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502