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 2xru_1_A DATA FIRST_RESID 126 DATA SEQUENCE RQWALEDFEI GRPLGKGKFG NVYLAREKQS KFILALKVLF KAQLEKAGVE DATA SEQUENCE HQLRREVEIQ SHLRHPNILR LYGYFHDATR VYLILEYAPL GTVYRELQKL DATA SEQUENCE SKFDEQRTAT YITELANALS YCHSKRVIHR DIKPENLLLG SAGELKIADF DATA SEQUENCE GWSVXXXXXX XXXXCGTLDY LPPEMIEGRM HDEKVDLWSL GVLCYEFLVG DATA SEQUENCE KPPFEANTYQ ETYKRISRVE FTFPDFVTEG ARDLISRLLK HNPSQRPMLR DATA SEQUENCE EVLEHPWITA NSSK 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 126 R HA 0.000 nan 4.340 nan 0.000 0.208 126 R C 0.000 175.948 176.300 -0.587 0.000 0.893 126 R CA 0.000 55.923 56.100 -0.295 0.000 0.921 126 R CB 0.000 30.172 30.300 -0.213 0.000 0.687 127 Q N 2.000 121.660 119.800 -0.232 0.000 2.412 127 Q HA -0.243 4.090 4.340 -0.012 0.000 0.305 127 Q C -0.869 174.878 176.000 -0.421 0.000 1.278 127 Q CA 1.206 56.885 55.803 -0.207 0.000 0.910 127 Q CB -0.198 28.407 28.738 -0.221 0.000 1.000 127 Q HN 0.589 nan 8.270 nan 0.000 0.299 128 W N -0.230 120.933 121.300 -0.228 0.000 2.390 128 W HA 0.703 5.355 4.660 -0.013 0.000 0.362 128 W C 0.461 176.436 176.519 -0.906 0.000 1.206 128 W CA -0.416 56.659 57.345 -0.449 0.000 1.355 128 W CB 1.485 30.777 29.460 -0.279 0.000 1.278 128 W HN 0.575 nan 8.180 nan 0.000 0.653 129 A N 1.142 123.559 122.820 -0.672 0.000 2.356 129 A HA 0.422 4.735 4.320 -0.012 0.000 0.323 129 A C 0.050 177.214 177.584 -0.700 0.000 1.119 129 A CA -0.716 50.872 52.037 -0.748 0.000 0.790 129 A CB 1.362 20.144 19.000 -0.363 0.000 1.273 129 A HN 0.614 nan 8.150 nan 0.000 0.452 130 L N 0.256 121.293 121.223 -0.310 0.000 2.772 130 L HA -0.086 4.247 4.340 -0.012 0.000 0.243 130 L C 0.924 177.756 176.870 -0.062 0.000 1.187 130 L CA 1.979 56.828 54.840 0.014 0.000 0.844 130 L CB -0.876 41.163 42.059 -0.034 0.000 0.985 130 L HN 0.838 nan 8.230 nan 0.000 0.459 131 E N -2.308 117.749 120.200 -0.239 0.000 2.562 131 E HA 0.061 4.404 4.350 -0.012 0.000 0.214 131 E C 0.890 177.298 176.600 -0.320 0.000 0.979 131 E CA 0.158 56.438 56.400 -0.200 0.000 1.002 131 E CB 0.205 29.815 29.700 -0.149 0.000 1.048 131 E HN 0.367 nan 8.360 nan 0.000 0.488 132 D N 0.333 120.342 120.400 -0.651 0.000 2.363 132 D HA 0.001 4.634 4.640 -0.012 0.000 0.226 132 D C -0.513 175.340 176.300 -0.745 0.000 1.020 132 D CA 0.622 54.178 54.000 -0.739 0.000 0.892 132 D CB 0.154 40.419 40.800 -0.892 0.000 0.900 132 D HN 0.084 nan 8.370 nan 0.000 0.531 133 F N 0.887 120.813 119.950 -0.040 0.000 2.460 133 F HA 0.267 4.785 4.527 -0.013 0.000 0.341 133 F C 0.575 176.357 175.800 -0.029 0.000 1.130 133 F CA -1.496 56.486 58.000 -0.030 0.000 0.962 133 F CB 1.290 40.278 39.000 -0.020 0.000 1.171 133 F HN -0.339 nan 8.300 nan 0.000 0.436 134 E N 3.333 123.621 120.200 0.146 0.000 2.180 134 E HA 0.393 4.736 4.350 -0.012 0.000 0.283 134 E C -0.797 175.848 176.600 0.074 0.000 1.061 134 E CA -0.483 55.962 56.400 0.075 0.000 0.861 134 E CB 0.590 30.317 29.700 0.044 0.000 1.056 134 E HN 0.379 nan 8.360 nan 0.000 0.407 135 I N 3.292 123.883 120.570 0.036 0.000 2.566 135 I HA 0.453 4.616 4.170 -0.012 0.000 0.303 135 I C 0.931 177.037 176.117 -0.020 0.000 0.983 135 I CA 0.047 61.346 61.300 -0.002 0.000 1.235 135 I CB 1.761 39.710 38.000 -0.086 0.000 1.386 135 I HN 0.631 nan 8.210 nan 0.000 0.494 136 G N 3.249 112.051 108.800 0.003 0.000 3.137 136 G HA2 0.395 4.348 3.960 -0.012 0.000 0.196 136 G HA3 0.395 4.348 3.960 -0.012 0.000 0.196 136 G C -0.707 174.243 174.900 0.084 0.000 1.135 136 G CA -0.871 44.242 45.100 0.021 0.000 0.803 136 G HN 0.501 nan 8.290 nan 0.000 0.619 137 R N 1.804 122.353 120.500 0.081 0.000 2.585 137 R HA 0.189 4.521 4.340 -0.012 0.000 0.275 137 R C -2.080 174.351 176.300 0.218 0.000 1.018 137 R CA -0.620 55.551 56.100 0.119 0.000 1.072 137 R CB 0.390 30.732 30.300 0.069 0.000 0.953 137 R HN 0.194 nan 8.270 nan 0.000 0.419 138 P HA -0.008 nan 4.420 nan 0.000 0.271 138 P C -0.272 177.034 177.300 0.011 0.000 1.216 138 P CA 0.243 63.436 63.100 0.156 0.000 0.771 138 P CB 0.823 32.637 31.700 0.190 0.000 0.864 139 L N 1.423 122.591 121.223 -0.091 0.000 2.575 139 L HA 0.423 4.756 4.340 -0.012 0.000 0.228 139 L C 1.173 178.005 176.870 -0.062 0.000 1.075 139 L CA 0.422 55.245 54.840 -0.028 0.000 0.867 139 L CB 0.212 42.279 42.059 0.013 0.000 1.097 139 L HN 0.561 nan 8.230 nan 0.000 0.485 140 G N 0.220 108.937 108.800 -0.138 0.000 2.716 140 G HA2 0.348 4.301 3.960 -0.012 0.000 0.299 140 G HA3 0.348 4.301 3.960 -0.012 0.000 0.299 140 G C -1.579 173.230 174.900 -0.151 0.000 1.450 140 G CA -0.627 44.401 45.100 -0.119 0.000 0.968 140 G HN -0.255 nan 8.290 nan 0.000 0.566 141 K N 1.613 121.961 120.400 -0.086 0.000 2.389 141 K HA 0.600 4.913 4.320 -0.012 0.000 0.261 141 K C 0.364 176.953 176.600 -0.019 0.000 1.014 141 K CA -0.516 55.742 56.287 -0.048 0.000 0.920 141 K CB 2.030 34.527 32.500 -0.005 0.000 1.149 141 K HN 0.685 nan 8.250 nan 0.000 0.444 142 G N 1.042 109.840 108.800 -0.004 0.000 2.521 142 G HA2 0.190 4.143 3.960 -0.012 0.000 0.323 142 G HA3 0.190 4.143 3.960 -0.012 0.000 0.323 142 G C 0.703 175.671 174.900 0.113 0.000 1.211 142 G CA -0.459 44.662 45.100 0.035 0.000 0.979 142 G HN 0.480 nan 8.290 nan 0.000 0.490 143 K N -0.842 119.667 120.400 0.181 0.000 1.973 143 K HA -0.064 4.249 4.320 -0.012 0.000 0.210 143 K C 2.172 178.916 176.600 0.239 0.000 1.045 143 K CA 1.395 57.802 56.287 0.200 0.000 0.937 143 K CB -0.308 32.339 32.500 0.244 0.000 0.721 143 K HN 0.390 nan 8.250 nan 0.000 0.438 144 F N 0.267 120.230 119.950 0.023 0.000 2.102 144 F HA 0.035 4.558 4.527 -0.007 0.000 0.298 144 F C 1.687 177.558 175.800 0.118 0.000 1.105 144 F CA 1.159 59.190 58.000 0.052 0.000 1.239 144 F CB -0.812 38.172 39.000 -0.027 0.000 0.991 144 F HN 0.206 nan 8.300 nan 0.000 0.474 145 G N -1.733 107.197 108.800 0.217 0.000 3.058 145 G HA2 0.474 4.427 3.960 -0.012 0.000 0.282 145 G HA3 0.474 4.427 3.960 -0.012 0.000 0.282 145 G C -1.090 173.812 174.900 0.003 0.000 1.248 145 G CA -0.796 44.314 45.100 0.016 0.000 0.822 145 G HN 0.068 nan 8.290 nan 0.000 0.579 146 N N -2.014 116.623 118.700 -0.104 0.000 3.102 146 N HA 0.622 5.355 4.740 -0.012 0.000 0.299 146 N C -1.802 173.496 175.510 -0.352 0.000 1.482 146 N CA -0.468 52.459 53.050 -0.205 0.000 0.785 146 N CB 2.471 40.830 38.487 -0.212 0.000 1.680 146 N HN 0.532 nan 8.380 nan 0.000 0.594 147 V N 0.966 120.537 119.914 -0.572 0.000 2.777 147 V HA 0.525 4.638 4.120 -0.012 0.000 0.306 147 V C -1.885 173.807 176.094 -0.670 0.000 1.112 147 V CA -0.417 61.604 62.300 -0.465 0.000 0.917 147 V CB 1.296 32.992 31.823 -0.212 0.000 1.018 147 V HN 0.617 nan 8.190 nan 0.000 0.426 148 Y N 4.694 124.994 120.300 -0.001 0.000 2.549 148 Y HA 0.649 5.191 4.550 -0.014 0.000 0.339 148 Y C -0.046 175.837 175.900 -0.028 0.000 1.053 148 Y CA -1.019 57.078 58.100 -0.004 0.000 1.105 148 Y CB 1.915 40.376 38.460 0.001 0.000 1.258 148 Y HN 0.602 nan 8.280 nan 0.000 0.478 149 L N 2.377 123.668 121.223 0.113 0.000 2.416 149 L HA 0.595 4.928 4.340 -0.012 0.000 0.272 149 L C -0.271 176.603 176.870 0.007 0.000 1.161 149 L CA 0.244 55.060 54.840 -0.040 0.000 0.845 149 L CB -0.232 41.773 42.059 -0.091 0.000 1.119 149 L HN 0.736 nan 8.230 nan 0.000 0.464 150 A N 5.762 128.550 122.820 -0.054 0.000 2.594 150 A HA 0.787 5.100 4.320 -0.012 0.000 0.295 150 A C -1.027 176.562 177.584 0.008 0.000 1.071 150 A CA -0.794 51.240 52.037 -0.005 0.000 0.685 150 A CB 1.283 20.273 19.000 -0.017 0.000 1.285 150 A HN 0.653 nan 8.150 nan 0.000 0.405 151 R N 1.139 121.686 120.500 0.078 0.000 2.532 151 R HA 0.357 4.690 4.340 -0.012 0.000 0.297 151 R C -1.031 175.395 176.300 0.211 0.000 0.984 151 R CA -0.513 55.653 56.100 0.110 0.000 0.884 151 R CB 1.425 31.751 30.300 0.042 0.000 1.182 151 R HN 0.778 nan 8.270 nan 0.000 0.442 152 E N 3.600 123.957 120.200 0.261 0.000 2.299 152 E HA -0.015 4.328 4.350 -0.012 0.000 0.272 152 E C -0.090 176.567 176.600 0.094 0.000 1.043 152 E CA 0.404 56.938 56.400 0.222 0.000 0.895 152 E CB 1.009 30.813 29.700 0.174 0.000 1.011 152 E HN 0.539 nan 8.360 nan 0.000 0.432 153 K N 3.136 123.547 120.400 0.019 0.000 2.152 153 K HA -0.233 4.080 4.320 -0.012 0.000 0.206 153 K C 1.766 178.371 176.600 0.008 0.000 1.048 153 K CA 1.416 57.704 56.287 0.002 0.000 0.933 153 K CB 0.093 32.571 32.500 -0.037 0.000 0.721 153 K HN 0.283 nan 8.250 nan 0.000 0.447 154 Q N 0.413 120.220 119.800 0.012 0.000 2.163 154 Q HA 0.026 4.359 4.340 -0.012 0.000 0.198 154 Q C 1.404 177.430 176.000 0.044 0.000 0.954 154 Q CA 1.680 57.495 55.803 0.020 0.000 0.851 154 Q CB 0.254 29.003 28.738 0.018 0.000 0.928 154 Q HN 0.127 nan 8.270 nan 0.000 0.459 155 S N -0.104 115.640 115.700 0.074 0.000 2.503 155 S HA 0.174 4.637 4.470 -0.012 0.000 0.215 155 S C -0.076 174.587 174.600 0.106 0.000 1.003 155 S CA 0.068 58.328 58.200 0.099 0.000 0.910 155 S CB 0.412 63.693 63.200 0.134 0.000 0.790 155 S HN 0.223 nan 8.310 nan 0.000 0.514 156 K N 0.533 120.988 120.400 0.092 0.000 3.160 156 K HA -0.152 4.161 4.320 -0.012 0.000 0.280 156 K C -0.490 176.157 176.600 0.078 0.000 1.154 156 K CA 0.303 56.629 56.287 0.066 0.000 0.822 156 K CB -2.349 30.169 32.500 0.029 0.000 1.239 156 K HN 0.489 nan 8.250 nan 0.000 0.489 157 F N 1.150 121.089 119.950 -0.018 0.000 2.399 157 F HA 0.367 4.887 4.527 -0.012 0.000 0.342 157 F C 0.818 176.592 175.800 -0.042 0.000 1.106 157 F CA -0.922 57.053 58.000 -0.042 0.000 1.196 157 F CB 0.566 39.511 39.000 -0.092 0.000 1.163 157 F HN -0.020 nan 8.300 nan 0.000 0.547 158 I N 7.583 127.914 120.570 -0.400 0.000 2.321 158 I HA 0.302 4.465 4.170 -0.012 0.000 0.291 158 I C -0.628 175.525 176.117 0.060 0.000 0.998 158 I CA -0.566 60.634 61.300 -0.168 0.000 1.227 158 I CB 0.960 38.801 38.000 -0.265 0.000 1.368 158 I HN 0.546 nan 8.210 nan 0.000 0.466 159 L N 3.970 125.279 121.223 0.143 0.000 2.359 159 L HA 0.944 5.277 4.340 -0.012 0.000 0.256 159 L C -0.204 176.720 176.870 0.091 0.000 1.026 159 L CA -0.919 54.071 54.840 0.250 0.000 0.828 159 L CB 1.780 43.959 42.059 0.200 0.000 1.406 159 L HN 0.482 nan 8.230 nan 0.000 0.413 160 A N 1.824 124.745 122.820 0.168 0.000 2.302 160 A HA 0.607 4.920 4.320 -0.012 0.000 0.295 160 A C -0.579 177.022 177.584 0.028 0.000 1.235 160 A CA -0.211 51.887 52.037 0.101 0.000 0.876 160 A CB 0.168 19.259 19.000 0.151 0.000 1.133 160 A HN 0.669 nan 8.150 nan 0.000 0.533 161 L N 3.352 124.577 121.223 0.003 0.000 2.268 161 L HA 0.328 4.661 4.340 -0.012 0.000 0.289 161 L C 0.491 177.382 176.870 0.036 0.000 1.064 161 L CA -0.063 54.765 54.840 -0.020 0.000 0.824 161 L CB 0.514 42.545 42.059 -0.046 0.000 1.202 161 L HN 0.664 nan 8.230 nan 0.000 0.433 162 K N 4.365 124.758 120.400 -0.012 0.000 2.276 162 K HA 0.441 4.754 4.320 -0.012 0.000 0.285 162 K C -1.403 175.156 176.600 -0.068 0.000 1.062 162 K CA -0.506 55.744 56.287 -0.060 0.000 0.918 162 K CB 0.986 33.435 32.500 -0.084 0.000 1.055 162 K HN 0.425 nan 8.250 nan 0.000 0.477 163 V N 7.181 127.027 119.914 -0.114 0.000 2.284 163 V HA 0.244 4.357 4.120 -0.012 0.000 0.274 163 V C -0.183 175.608 176.094 -0.505 0.000 1.023 163 V CA -0.735 61.405 62.300 -0.266 0.000 0.808 163 V CB 0.550 32.341 31.823 -0.052 0.000 1.035 163 V HN 0.767 nan 8.190 nan 0.000 0.445 164 L N 3.853 124.780 121.223 -0.493 0.000 2.421 164 L HA 0.590 4.923 4.340 -0.012 0.000 0.263 164 L C -0.673 175.874 176.870 -0.538 0.000 1.122 164 L CA -0.421 54.183 54.840 -0.393 0.000 0.804 164 L CB 1.094 43.032 42.059 -0.201 0.000 1.150 164 L HN 0.357 nan 8.230 nan 0.000 0.457 165 F N 0.685 120.618 119.950 -0.028 0.000 2.402 165 F HA 0.323 4.853 4.527 0.004 0.000 0.355 165 F C 1.010 176.790 175.800 -0.034 0.000 1.123 165 F CA -0.798 57.176 58.000 -0.045 0.000 1.021 165 F CB 1.440 40.422 39.000 -0.031 0.000 1.160 165 F HN 0.373 nan 8.300 nan 0.000 0.451 166 K N 2.570 123.058 120.400 0.147 0.000 2.044 166 K HA -0.222 4.091 4.320 -0.012 0.000 0.210 166 K C 2.153 178.786 176.600 0.055 0.000 1.049 166 K CA 1.820 58.145 56.287 0.064 0.000 0.927 166 K CB -0.116 32.412 32.500 0.046 0.000 0.713 166 K HN 0.798 nan 8.250 nan 0.000 0.443 167 A N 0.711 123.567 122.820 0.059 0.000 1.881 167 A HA -0.333 3.980 4.320 -0.012 0.000 0.219 167 A C 2.094 179.658 177.584 -0.033 0.000 1.215 167 A CA 2.341 54.379 52.037 0.001 0.000 0.648 167 A CB -0.804 18.176 19.000 -0.033 0.000 0.832 167 A HN 0.396 nan 8.150 nan 0.000 0.455 168 Q N -0.609 119.160 119.800 -0.052 0.000 2.187 168 Q HA 0.195 4.528 4.340 -0.012 0.000 0.199 168 Q C 1.978 177.866 176.000 -0.187 0.000 0.957 168 Q CA 0.703 56.397 55.803 -0.181 0.000 0.857 168 Q CB -0.376 28.168 28.738 -0.322 0.000 0.929 168 Q HN 0.686 nan 8.270 nan 0.000 0.453 169 L N 0.278 121.493 121.223 -0.013 0.000 2.129 169 L HA -0.271 4.062 4.340 -0.012 0.000 0.212 169 L C 1.597 178.512 176.870 0.074 0.000 1.087 169 L CA 1.397 56.322 54.840 0.141 0.000 0.757 169 L CB -0.085 42.062 42.059 0.146 0.000 0.896 169 L HN 0.263 nan 8.230 nan 0.000 0.434 170 E N -0.655 119.554 120.200 0.016 0.000 2.075 170 E HA -0.090 4.253 4.350 -0.012 0.000 0.190 170 E C 1.915 178.509 176.600 -0.010 0.000 0.969 170 E CA 0.326 56.732 56.400 0.010 0.000 0.815 170 E CB 0.008 29.708 29.700 0.001 0.000 0.776 170 E HN 0.174 nan 8.360 nan 0.000 0.457 171 K N 0.265 120.639 120.400 -0.044 0.000 2.520 171 K HA -0.124 4.189 4.320 -0.012 0.000 0.198 171 K C 1.494 178.053 176.600 -0.068 0.000 1.045 171 K CA 0.974 57.224 56.287 -0.062 0.000 0.934 171 K CB -0.003 32.440 32.500 -0.095 0.000 0.766 171 K HN 0.126 nan 8.250 nan 0.000 0.483 172 A N -0.898 121.888 122.820 -0.057 0.000 1.999 172 A HA 0.304 4.617 4.320 -0.012 0.000 0.200 172 A C 1.508 179.133 177.584 0.069 0.000 1.363 172 A CA 0.909 52.945 52.037 -0.001 0.000 0.844 172 A CB 0.512 19.516 19.000 0.007 0.000 0.954 172 A HN 0.298 nan 8.150 nan 0.000 0.481 173 G N -1.039 107.805 108.800 0.073 0.000 2.184 173 G HA2 -0.170 3.783 3.960 -0.012 0.000 0.206 173 G HA3 -0.170 3.783 3.960 -0.012 0.000 0.206 173 G C 1.000 175.960 174.900 0.100 0.000 0.995 173 G CA 0.639 45.788 45.100 0.082 0.000 0.651 173 G HN 1.620 nan 8.290 nan 0.000 0.511 174 V N 0.286 120.264 119.914 0.108 0.000 3.646 174 V HA 0.301 4.414 4.120 -0.012 0.000 0.277 174 V C 2.241 178.355 176.094 0.032 0.000 1.274 174 V CA 1.525 63.847 62.300 0.036 0.000 1.164 174 V CB 0.320 32.084 31.823 -0.098 0.000 0.926 174 V HN 0.549 nan 8.190 nan 0.000 0.442 175 E N 1.156 121.394 120.200 0.062 0.000 2.253 175 E HA -0.384 3.959 4.350 -0.012 0.000 0.202 175 E C 1.747 178.372 176.600 0.042 0.000 1.014 175 E CA 2.551 58.968 56.400 0.028 0.000 0.823 175 E CB -0.826 28.878 29.700 0.007 0.000 0.736 175 E HN 0.894 nan 8.360 nan 0.000 0.478 176 H N -0.456 118.601 119.070 -0.022 0.000 2.553 176 H HA 0.140 4.690 4.556 -0.011 0.000 0.276 176 H C 1.555 176.867 175.328 -0.026 0.000 0.979 176 H CA 0.298 56.337 56.048 -0.015 0.000 1.268 176 H CB 0.502 30.273 29.762 0.014 0.000 1.450 176 H HN 0.039 nan 8.280 nan 0.000 0.527 177 Q N 0.679 120.519 119.800 0.066 0.000 2.515 177 Q HA -0.070 4.263 4.340 -0.012 0.000 0.212 177 Q C 1.728 177.658 176.000 -0.116 0.000 0.970 177 Q CA 0.396 56.166 55.803 -0.055 0.000 0.941 177 Q CB 0.381 28.982 28.738 -0.230 0.000 0.998 177 Q HN 0.453 nan 8.270 nan 0.000 0.518 178 L N -0.536 120.642 121.223 -0.075 0.000 2.349 178 L HA 0.157 4.490 4.340 -0.012 0.000 0.200 178 L C 2.282 179.106 176.870 -0.077 0.000 1.064 178 L CA 1.099 55.873 54.840 -0.111 0.000 0.821 178 L CB -0.379 41.608 42.059 -0.119 0.000 1.027 178 L HN -0.099 nan 8.230 nan 0.000 0.476 179 R N -0.510 119.986 120.500 -0.006 0.000 2.185 179 R HA -0.189 4.144 4.340 -0.012 0.000 0.247 179 R C 1.995 178.308 176.300 0.021 0.000 1.159 179 R CA 1.400 57.511 56.100 0.018 0.000 0.988 179 R CB -0.002 30.388 30.300 0.150 0.000 0.871 179 R HN 0.317 nan 8.270 nan 0.000 0.458 180 R N 0.216 120.734 120.500 0.031 0.000 2.055 180 R HA -0.066 4.267 4.340 -0.012 0.000 0.226 180 R C 2.056 178.344 176.300 -0.019 0.000 1.135 180 R CA 1.459 57.569 56.100 0.018 0.000 0.959 180 R CB -0.943 29.375 30.300 0.029 0.000 0.854 180 R HN 0.435 nan 8.270 nan 0.000 0.431 181 E N 0.848 121.024 120.200 -0.040 0.000 2.058 181 E HA -0.143 4.200 4.350 -0.012 0.000 0.194 181 E C 1.857 178.387 176.600 -0.116 0.000 0.997 181 E CA 1.436 57.809 56.400 -0.045 0.000 0.801 181 E CB 0.154 29.820 29.700 -0.057 0.000 0.746 181 E HN 0.014 nan 8.360 nan 0.000 0.450 182 V N 0.872 120.682 119.914 -0.172 0.000 2.295 182 V HA -0.231 3.882 4.120 -0.012 0.000 0.246 182 V C 2.159 178.121 176.094 -0.221 0.000 1.049 182 V CA 2.232 64.365 62.300 -0.277 0.000 1.024 182 V CB -0.471 31.030 31.823 -0.538 0.000 0.648 182 V HN 0.232 nan 8.190 nan 0.000 0.447 183 E N 0.027 120.149 120.200 -0.130 0.000 2.047 183 E HA -0.135 4.208 4.350 -0.012 0.000 0.191 183 E C 2.026 178.678 176.600 0.086 0.000 0.987 183 E CA 1.371 57.779 56.400 0.013 0.000 0.799 183 E CB -0.292 29.463 29.700 0.093 0.000 0.752 183 E HN 0.556 nan 8.360 nan 0.000 0.449 184 I N 0.341 120.907 120.570 -0.006 0.000 2.179 184 I HA -0.309 3.854 4.170 -0.012 0.000 0.242 184 I C 2.415 178.406 176.117 -0.211 0.000 1.088 184 I CA 1.038 62.294 61.300 -0.074 0.000 1.357 184 I CB -0.245 37.669 38.000 -0.144 0.000 1.051 184 I HN 0.143 nan 8.210 nan 0.000 0.409 185 Q N 1.392 121.023 119.800 -0.282 0.000 1.921 185 Q HA -0.218 4.115 4.340 -0.012 0.000 0.208 185 Q C 2.426 178.302 176.000 -0.208 0.000 0.994 185 Q CA 2.948 58.558 55.803 -0.323 0.000 0.857 185 Q CB -0.401 28.210 28.738 -0.211 0.000 0.925 185 Q HN 0.560 nan 8.270 nan 0.000 0.421 186 S N -1.005 114.581 115.700 -0.190 0.000 2.423 186 S HA -0.245 4.218 4.470 -0.012 0.000 0.238 186 S C 1.399 175.896 174.600 -0.173 0.000 1.028 186 S CA 1.749 59.837 58.200 -0.187 0.000 1.000 186 S CB -0.785 62.289 63.200 -0.210 0.000 0.797 186 S HN 0.578 nan 8.310 nan 0.000 0.487 187 H N 0.538 119.595 119.070 -0.022 0.000 2.543 187 H HA 0.455 5.004 4.556 -0.012 0.000 0.269 187 H C -0.086 175.262 175.328 0.033 0.000 1.005 187 H CA -0.101 55.956 56.048 0.013 0.000 1.146 187 H CB -0.061 29.707 29.762 0.011 0.000 1.353 187 H HN 0.316 nan 8.280 nan 0.000 0.595 188 L N 1.371 122.644 121.223 0.083 0.000 2.329 188 L HA 0.502 4.835 4.340 -0.012 0.000 0.279 188 L C -0.286 176.620 176.870 0.059 0.000 1.014 188 L CA -0.991 53.917 54.840 0.113 0.000 0.814 188 L CB 1.514 43.585 42.059 0.019 0.000 1.257 188 L HN 0.071 nan 8.230 nan 0.000 0.424 189 R N 3.017 123.581 120.500 0.106 0.000 2.468 189 R HA 0.516 4.849 4.340 -0.012 0.000 0.302 189 R C -1.277 174.947 176.300 -0.127 0.000 1.041 189 R CA -0.683 55.432 56.100 0.025 0.000 0.899 189 R CB 1.370 31.725 30.300 0.092 0.000 1.167 189 R HN 0.578 nan 8.270 nan 0.000 0.483 190 H N 3.437 122.338 119.070 -0.281 0.000 3.112 190 H HA 0.214 4.763 4.556 -0.012 0.000 0.347 190 H C -2.230 172.991 175.328 -0.180 0.000 1.188 190 H CA -1.239 54.589 56.048 -0.367 0.000 1.240 190 H CB 2.810 32.119 29.762 -0.754 0.000 1.920 190 H HN 0.149 nan 8.280 nan 0.000 0.535 191 P HA 0.025 nan 4.420 nan 0.000 0.234 191 P C -0.207 177.176 177.300 0.138 0.000 1.167 191 P CA 0.763 63.913 63.100 0.082 0.000 0.763 191 P CB 0.425 32.127 31.700 0.003 0.000 0.835 192 N N -1.102 117.734 118.700 0.227 0.000 2.194 192 N HA 0.175 4.908 4.740 -0.012 0.000 0.231 192 N C -0.559 174.943 175.510 -0.014 0.000 1.247 192 N CA -0.170 52.918 53.050 0.062 0.000 0.884 192 N CB 0.349 38.855 38.487 0.031 0.000 1.146 192 N HN 0.014 nan 8.380 nan 0.000 0.516 193 I N 0.990 121.558 120.570 -0.004 0.000 2.378 193 I HA 0.266 4.429 4.170 -0.012 0.000 0.291 193 I C -0.418 175.717 176.117 0.030 0.000 0.992 193 I CA -1.025 60.293 61.300 0.030 0.000 1.154 193 I CB 1.342 39.348 38.000 0.009 0.000 1.315 193 I HN -0.013 nan 8.210 nan 0.000 0.448 194 L N 6.825 128.083 121.223 0.057 0.000 2.455 194 L HA 0.235 4.568 4.340 -0.012 0.000 0.272 194 L C 0.542 177.371 176.870 -0.067 0.000 1.174 194 L CA 0.420 55.262 54.840 0.003 0.000 0.869 194 L CB -0.096 41.978 42.059 0.025 0.000 1.130 194 L HN 0.460 nan 8.230 nan 0.000 0.474 195 R N 4.039 124.428 120.500 -0.185 0.000 2.340 195 R HA 0.253 4.586 4.340 -0.012 0.000 0.300 195 R C -0.725 175.317 176.300 -0.431 0.000 1.069 195 R CA -0.916 54.974 56.100 -0.350 0.000 0.984 195 R CB 0.849 30.808 30.300 -0.569 0.000 1.003 195 R HN 0.423 nan 8.270 nan 0.000 0.459 196 L N 3.320 124.369 121.223 -0.290 0.000 2.326 196 L HA 0.115 4.448 4.340 -0.012 0.000 0.278 196 L C -0.090 176.644 176.870 -0.226 0.000 1.092 196 L CA 0.348 55.060 54.840 -0.212 0.000 0.810 196 L CB 0.610 42.605 42.059 -0.106 0.000 1.153 196 L HN 0.535 nan 8.230 nan 0.000 0.439 197 Y N 3.349 123.643 120.300 -0.009 0.000 2.522 197 Y HA 0.565 5.108 4.550 -0.012 0.000 0.277 197 Y C 1.251 177.176 175.900 0.041 0.000 1.104 197 Y CA 0.080 58.153 58.100 -0.044 0.000 1.260 197 Y CB 0.347 38.693 38.460 -0.191 0.000 1.151 197 Y HN 0.680 nan 8.280 nan 0.000 0.539 198 G N -1.277 107.683 108.800 0.267 0.000 2.356 198 G HA2 0.441 4.394 3.960 -0.012 0.000 0.294 198 G HA3 0.441 4.394 3.960 -0.012 0.000 0.294 198 G C -2.226 172.958 174.900 0.473 0.000 1.423 198 G CA -0.491 44.839 45.100 0.383 0.000 0.806 198 G HN 0.031 nan 8.290 nan 0.000 0.527 199 Y N -1.583 118.921 120.300 0.340 0.000 2.624 199 Y HA 0.840 5.382 4.550 -0.013 0.000 0.334 199 Y C -1.410 174.777 175.900 0.478 0.000 1.155 199 Y CA -2.637 55.650 58.100 0.311 0.000 1.046 199 Y CB 1.396 39.944 38.460 0.145 0.000 1.316 199 Y HN 1.528 nan 8.280 nan 0.000 0.457 200 F N -0.136 120.012 119.950 0.330 0.000 2.654 200 F HA 0.661 5.181 4.527 -0.012 0.000 0.314 200 F C -1.523 174.527 175.800 0.415 0.000 1.116 200 F CA -1.236 56.909 58.000 0.242 0.000 1.017 200 F CB 0.810 39.926 39.000 0.193 0.000 1.285 200 F HN 0.897 nan 8.300 nan 0.000 0.448 201 H N 0.478 119.681 119.070 0.222 0.000 2.499 201 H HA 0.705 5.253 4.556 -0.014 0.000 0.340 201 H C -0.589 174.923 175.328 0.307 0.000 1.148 201 H CA -0.552 55.581 56.048 0.142 0.000 1.215 201 H CB 1.647 31.456 29.762 0.077 0.000 1.529 201 H HN 0.660 nan 8.280 nan 0.000 0.510 202 D N 2.290 122.886 120.400 0.325 0.000 2.261 202 D HA 0.173 4.806 4.640 -0.012 0.000 0.289 202 D C 1.231 177.667 176.300 0.227 0.000 1.162 202 D CA -0.038 54.121 54.000 0.266 0.000 1.089 202 D CB -0.492 40.553 40.800 0.407 0.000 1.162 202 D HN 0.597 nan 8.370 nan 0.000 0.521 203 A N -1.304 121.643 122.820 0.211 0.000 2.035 203 A HA 0.137 4.450 4.320 -0.012 0.000 0.208 203 A C 2.036 179.724 177.584 0.173 0.000 1.206 203 A CA 0.952 53.100 52.037 0.185 0.000 0.773 203 A CB -0.397 18.683 19.000 0.134 0.000 0.878 203 A HN 0.502 nan 8.150 nan 0.000 0.469 204 T N 0.259 114.920 114.554 0.179 0.000 3.010 204 T HA 0.149 4.492 4.350 -0.012 0.000 0.252 204 T C 0.839 175.648 174.700 0.182 0.000 1.047 204 T CA 0.830 63.034 62.100 0.174 0.000 1.140 204 T CB -0.029 68.963 68.868 0.206 0.000 0.885 204 T HN 0.710 nan 8.240 nan 0.000 0.464 205 R N -0.116 120.437 120.500 0.089 0.000 2.752 205 R HA 0.683 5.015 4.340 -0.012 0.000 0.271 205 R C -1.907 174.218 176.300 -0.291 0.000 1.026 205 R CA -0.833 55.195 56.100 -0.119 0.000 0.901 205 R CB 1.040 31.134 30.300 -0.344 0.000 1.243 205 R HN -0.081 nan 8.270 nan 0.000 0.463 206 V N 1.061 120.747 119.914 -0.380 0.000 2.617 206 V HA 0.442 4.555 4.120 -0.012 0.000 0.298 206 V C -0.956 174.710 176.094 -0.713 0.000 1.048 206 V CA -0.541 61.551 62.300 -0.346 0.000 0.964 206 V CB 1.018 32.745 31.823 -0.160 0.000 1.004 206 V HN 0.572 nan 8.190 nan 0.000 0.466 207 Y N 3.347 123.425 120.300 -0.370 0.000 2.409 207 Y HA 0.710 5.252 4.550 -0.012 0.000 0.343 207 Y C -0.544 175.177 175.900 -0.297 0.000 0.973 207 Y CA -0.949 56.856 58.100 -0.490 0.000 1.064 207 Y CB 1.776 39.576 38.460 -1.101 0.000 1.207 207 Y HN 0.363 nan 8.280 nan 0.000 0.452 208 L N 4.792 125.998 121.223 -0.027 0.000 2.417 208 L HA 0.406 4.739 4.340 -0.012 0.000 0.259 208 L C -0.426 176.460 176.870 0.027 0.000 1.023 208 L CA -0.339 54.518 54.840 0.029 0.000 0.901 208 L CB 0.710 42.755 42.059 -0.024 0.000 1.227 208 L HN 0.598 nan 8.230 nan 0.000 0.454 209 I N 3.910 124.516 120.570 0.060 0.000 3.289 209 I HA -0.131 4.032 4.170 -0.012 0.000 0.295 209 I C 0.204 176.366 176.117 0.074 0.000 1.170 209 I CA 0.785 62.080 61.300 -0.007 0.000 1.643 209 I CB -0.480 37.492 38.000 -0.047 0.000 1.567 209 I HN 0.448 nan 8.210 nan 0.000 0.760 210 L N 5.287 126.546 121.223 0.060 0.000 2.387 210 L HA 0.343 4.676 4.340 -0.012 0.000 0.266 210 L C 0.906 177.882 176.870 0.177 0.000 1.059 210 L CA -0.602 54.271 54.840 0.055 0.000 0.801 210 L CB 1.133 43.206 42.059 0.024 0.000 1.223 210 L HN 0.522 nan 8.230 nan 0.000 0.456 211 E N 0.434 120.671 120.200 0.061 0.000 2.408 211 E HA -0.046 4.297 4.350 -0.012 0.000 0.259 211 E C -1.604 175.159 176.600 0.272 0.000 1.110 211 E CA -0.214 56.334 56.400 0.246 0.000 0.929 211 E CB 0.777 30.503 29.700 0.043 0.000 0.971 211 E HN 0.335 nan 8.360 nan 0.000 0.438 212 Y N 1.283 121.687 120.300 0.173 0.000 2.341 212 Y HA 0.502 5.045 4.550 -0.012 0.000 0.337 212 Y C -1.067 174.866 175.900 0.055 0.000 1.014 212 Y CA -1.086 57.066 58.100 0.088 0.000 1.111 212 Y CB 1.542 40.043 38.460 0.068 0.000 1.194 212 Y HN 0.419 nan 8.280 nan 0.000 0.462 213 A N 8.431 130.919 122.820 -0.554 0.000 2.360 213 A HA 0.506 4.819 4.320 -0.012 0.000 0.309 213 A C -2.404 174.747 177.584 -0.721 0.000 1.311 213 A CA -1.630 50.119 52.037 -0.481 0.000 0.805 213 A CB 0.687 19.576 19.000 -0.186 0.000 1.144 213 A HN 0.680 nan 8.150 nan 0.000 0.486 214 P HA -0.075 nan 4.420 nan 0.000 0.220 214 P C 0.837 178.024 177.300 -0.189 0.000 1.148 214 P CA 0.976 63.751 63.100 -0.540 0.000 0.803 214 P CB 0.227 31.751 31.700 -0.294 0.000 0.782 215 L N -2.653 118.480 121.223 -0.150 0.000 2.667 215 L HA 0.318 4.651 4.340 -0.012 0.000 0.232 215 L C 1.298 178.151 176.870 -0.030 0.000 1.138 215 L CA 0.003 54.807 54.840 -0.060 0.000 0.921 215 L CB -0.745 41.287 42.059 -0.045 0.000 1.180 215 L HN 0.081 nan 8.230 nan 0.000 0.487 216 G N 0.810 109.582 108.800 -0.046 0.000 2.598 216 G HA2 -0.291 3.662 3.960 -0.012 0.000 0.244 216 G HA3 -0.291 3.662 3.960 -0.012 0.000 0.244 216 G C 0.055 174.957 174.900 0.003 0.000 1.302 216 G CA -0.137 44.961 45.100 -0.004 0.000 0.903 216 G HN 0.288 nan 8.290 nan 0.000 0.575 217 T N -2.417 112.160 114.554 0.038 0.000 2.907 217 T HA 0.585 4.928 4.350 -0.012 0.000 0.284 217 T C 1.455 176.195 174.700 0.067 0.000 1.004 217 T CA 0.242 62.373 62.100 0.052 0.000 1.063 217 T CB 1.808 70.731 68.868 0.092 0.000 0.992 217 T HN 1.314 nan 8.240 nan 0.000 0.483 218 V N 1.852 121.784 119.914 0.030 0.000 2.688 218 V HA -0.132 3.981 4.120 -0.012 0.000 0.256 218 V C 1.881 178.028 176.094 0.087 0.000 1.084 218 V CA 1.732 64.038 62.300 0.010 0.000 1.103 218 V CB -1.446 30.344 31.823 -0.055 0.000 0.688 218 V HN 0.943 nan 8.190 nan 0.000 0.480 219 Y N 0.692 120.997 120.300 0.008 0.000 2.109 219 Y HA -0.180 4.364 4.550 -0.010 0.000 0.285 219 Y C 2.838 178.749 175.900 0.018 0.000 1.131 219 Y CA 1.728 59.836 58.100 0.013 0.000 1.121 219 Y CB -0.114 38.348 38.460 0.003 0.000 0.987 219 Y HN -0.019 nan 8.280 nan 0.000 0.495 220 R N 0.313 120.994 120.500 0.302 0.000 2.081 220 R HA -0.205 4.128 4.340 -0.012 0.000 0.235 220 R C 2.141 178.491 176.300 0.083 0.000 1.131 220 R CA 1.664 57.880 56.100 0.192 0.000 0.960 220 R CB -0.554 29.843 30.300 0.163 0.000 0.856 220 R HN 0.404 nan 8.270 nan 0.000 0.436 221 E N 0.990 121.250 120.200 0.101 0.000 2.171 221 E HA -0.202 4.141 4.350 -0.012 0.000 0.197 221 E C 1.731 178.427 176.600 0.161 0.000 0.997 221 E CA 1.175 57.663 56.400 0.147 0.000 0.810 221 E CB -0.243 29.572 29.700 0.191 0.000 0.738 221 E HN 0.179 nan 8.360 nan 0.000 0.467 222 L N 0.167 121.380 121.223 -0.016 0.000 2.084 222 L HA 0.020 4.353 4.340 -0.012 0.000 0.202 222 L C 2.287 179.038 176.870 -0.200 0.000 1.074 222 L CA 1.574 56.251 54.840 -0.271 0.000 0.757 222 L CB -0.609 41.185 42.059 -0.442 0.000 0.918 222 L HN 0.120 nan 8.230 nan 0.000 0.444 223 Q N -0.412 119.262 119.800 -0.210 0.000 2.173 223 Q HA -0.319 4.013 4.340 -0.012 0.000 0.208 223 Q C 2.216 178.191 176.000 -0.041 0.000 0.989 223 Q CA 2.143 57.869 55.803 -0.128 0.000 0.872 223 Q CB -0.160 28.528 28.738 -0.084 0.000 0.909 223 Q HN 0.439 nan 8.270 nan 0.000 0.420 224 K N 0.401 120.798 120.400 -0.005 0.000 2.026 224 K HA -0.106 4.207 4.320 -0.012 0.000 0.208 224 K C 1.710 178.326 176.600 0.027 0.000 1.048 224 K CA 1.070 57.373 56.287 0.027 0.000 0.929 224 K CB 0.120 32.653 32.500 0.054 0.000 0.713 224 K HN 0.158 nan 8.250 nan 0.000 0.439 225 L N -0.575 120.674 121.223 0.044 0.000 2.616 225 L HA 0.159 4.492 4.340 -0.012 0.000 0.229 225 L C 1.073 177.950 176.870 0.012 0.000 1.110 225 L CA -0.048 54.831 54.840 0.064 0.000 0.884 225 L CB 0.324 42.497 42.059 0.190 0.000 1.115 225 L HN 0.193 nan 8.230 nan 0.000 0.481 226 S N -0.367 115.305 115.700 -0.047 0.000 3.467 226 S HA -0.244 4.219 4.470 -0.012 0.000 0.248 226 S C 0.456 174.987 174.600 -0.115 0.000 1.578 226 S CA 1.740 59.897 58.200 -0.072 0.000 3.513 226 S CB -0.539 62.637 63.200 -0.040 0.000 0.732 226 S HN 0.487 nan 8.310 nan 0.000 0.470 227 K N 0.578 120.938 120.400 -0.066 0.000 2.267 227 K HA 0.674 4.987 4.320 -0.012 0.000 0.246 227 K C -1.047 175.617 176.600 0.107 0.000 0.954 227 K CA -0.687 55.570 56.287 -0.051 0.000 0.824 227 K CB 0.988 33.472 32.500 -0.026 0.000 1.167 227 K HN 0.114 nan 8.250 nan 0.000 0.431 228 F N 1.435 121.415 119.950 0.050 0.000 2.403 228 F HA 0.166 4.686 4.527 -0.012 0.000 0.326 228 F C 0.858 176.686 175.800 0.046 0.000 1.081 228 F CA -1.493 56.525 58.000 0.030 0.000 1.041 228 F CB 0.681 39.695 39.000 0.023 0.000 1.234 228 F HN 0.601 nan 8.300 nan 0.000 0.503 229 D N -0.233 120.293 120.400 0.209 0.000 2.432 229 D HA 0.127 4.760 4.640 -0.012 0.000 0.258 229 D C 0.735 177.106 176.300 0.119 0.000 1.146 229 D CA -0.327 53.737 54.000 0.107 0.000 1.015 229 D CB 0.470 41.276 40.800 0.010 0.000 1.107 229 D HN 0.449 nan 8.370 nan 0.000 0.529 230 E N -0.635 119.613 120.200 0.080 0.000 2.049 230 E HA -0.259 4.084 4.350 -0.012 0.000 0.198 230 E C 1.591 178.081 176.600 -0.184 0.000 1.007 230 E CA 1.188 57.590 56.400 0.004 0.000 0.809 230 E CB -0.185 29.459 29.700 -0.093 0.000 0.749 230 E HN 0.571 nan 8.360 nan 0.000 0.450 231 Q N 1.226 120.913 119.800 -0.188 0.000 2.030 231 Q HA -0.202 4.131 4.340 -0.012 0.000 0.204 231 Q C 2.288 178.151 176.000 -0.228 0.000 0.986 231 Q CA 1.539 57.206 55.803 -0.228 0.000 0.843 231 Q CB -0.222 28.401 28.738 -0.192 0.000 0.904 231 Q HN 0.165 nan 8.270 nan 0.000 0.420 232 R N -0.678 119.690 120.500 -0.221 0.000 2.080 232 R HA -0.118 4.215 4.340 -0.012 0.000 0.236 232 R C 2.303 178.471 176.300 -0.219 0.000 1.137 232 R CA 2.123 58.004 56.100 -0.365 0.000 0.943 232 R CB -0.334 29.717 30.300 -0.414 0.000 0.846 232 R HN 0.250 nan 8.270 nan 0.000 0.431 233 T N 0.778 115.378 114.554 0.077 0.000 2.652 233 T HA -0.166 4.177 4.350 -0.012 0.000 0.267 233 T C 1.836 176.726 174.700 0.317 0.000 1.039 233 T CA 1.501 63.834 62.100 0.388 0.000 1.153 233 T CB -0.482 68.736 68.868 0.583 0.000 0.863 233 T HN 0.494 nan 8.240 nan 0.000 0.428 234 A N 1.547 124.429 122.820 0.103 0.000 1.873 234 A HA -0.210 4.103 4.320 -0.012 0.000 0.218 234 A C 2.575 180.159 177.584 -0.001 0.000 1.193 234 A CA 2.523 54.545 52.037 -0.024 0.000 0.629 234 A CB -1.539 17.216 19.000 -0.408 0.000 0.826 234 A HN 0.506 nan 8.150 nan 0.000 0.447 235 T N -1.027 113.451 114.554 -0.126 0.000 2.635 235 T HA -0.225 4.118 4.350 -0.012 0.000 0.267 235 T C 1.781 176.431 174.700 -0.083 0.000 1.040 235 T CA 2.018 64.017 62.100 -0.168 0.000 1.156 235 T CB -0.569 68.096 68.868 -0.339 0.000 0.863 235 T HN 0.497 nan 8.240 nan 0.000 0.430 236 Y N 1.140 121.428 120.300 -0.020 0.000 2.128 236 Y HA -0.096 4.448 4.550 -0.011 0.000 0.284 236 Y C 2.488 178.475 175.900 0.146 0.000 1.154 236 Y CA 0.181 58.301 58.100 0.033 0.000 1.149 236 Y CB -0.738 37.711 38.460 -0.019 0.000 0.976 236 Y HN 0.152 nan 8.280 nan 0.000 0.505 237 I N -0.338 120.463 120.570 0.383 0.000 2.163 237 I HA -0.326 3.837 4.170 -0.012 0.000 0.243 237 I C 2.111 178.339 176.117 0.184 0.000 1.085 237 I CA 1.930 63.404 61.300 0.290 0.000 1.347 237 I CB -1.725 36.452 38.000 0.295 0.000 1.044 237 I HN 0.268 nan 8.210 nan 0.000 0.408 238 T N 1.370 116.013 114.554 0.148 0.000 2.544 238 T HA -0.241 4.102 4.350 -0.012 0.000 0.264 238 T C 1.695 176.452 174.700 0.096 0.000 1.096 238 T CA 1.880 64.041 62.100 0.101 0.000 1.181 238 T CB -0.644 68.257 68.868 0.055 0.000 0.864 238 T HN 0.479 nan 8.240 nan 0.000 0.415 239 E N 0.995 121.251 120.200 0.093 0.000 2.130 239 E HA -0.156 4.187 4.350 -0.012 0.000 0.196 239 E C 2.215 178.859 176.600 0.073 0.000 0.998 239 E CA 1.000 57.453 56.400 0.089 0.000 0.806 239 E CB -0.376 29.383 29.700 0.097 0.000 0.738 239 E HN 0.259 nan 8.360 nan 0.000 0.459 240 L N 0.970 122.250 121.223 0.094 0.000 2.131 240 L HA 0.084 4.417 4.340 -0.012 0.000 0.206 240 L C 2.254 179.135 176.870 0.018 0.000 1.087 240 L CA 1.676 56.544 54.840 0.047 0.000 0.767 240 L CB -0.707 41.409 42.059 0.096 0.000 0.917 240 L HN 0.038 nan 8.230 nan 0.000 0.441 241 A N -0.096 122.760 122.820 0.061 0.000 1.851 241 A HA -0.308 4.005 4.320 -0.012 0.000 0.216 241 A C 2.244 179.860 177.584 0.053 0.000 1.195 241 A CA 2.220 54.294 52.037 0.061 0.000 0.622 241 A CB -1.147 17.909 19.000 0.092 0.000 0.831 241 A HN 0.621 nan 8.150 nan 0.000 0.444 242 N N -0.482 118.265 118.700 0.078 0.000 2.084 242 N HA -0.078 4.655 4.740 -0.012 0.000 0.190 242 N C 1.868 177.418 175.510 0.065 0.000 1.030 242 N CA 1.597 54.724 53.050 0.127 0.000 0.849 242 N CB -0.281 38.311 38.487 0.175 0.000 1.012 242 N HN 0.410 nan 8.380 nan 0.000 0.423 243 A N 0.637 123.381 122.820 -0.127 0.000 1.917 243 A HA -0.153 4.160 4.320 -0.012 0.000 0.219 243 A C 2.200 179.631 177.584 -0.255 0.000 1.182 243 A CA 1.088 52.797 52.037 -0.547 0.000 0.633 243 A CB -0.798 17.966 19.000 -0.395 0.000 0.819 243 A HN 0.376 nan 8.150 nan 0.000 0.448 244 L N -0.829 120.312 121.223 -0.137 0.000 2.044 244 L HA -0.136 4.197 4.340 -0.012 0.000 0.205 244 L C 2.967 179.678 176.870 -0.264 0.000 1.075 244 L CA 1.483 56.205 54.840 -0.197 0.000 0.747 244 L CB -0.496 41.463 42.059 -0.168 0.000 0.903 244 L HN 0.607 nan 8.230 nan 0.000 0.435 245 S N -0.265 115.403 115.700 -0.054 0.000 2.404 245 S HA -0.386 4.077 4.470 -0.012 0.000 0.230 245 S C 2.032 176.711 174.600 0.131 0.000 1.046 245 S CA 2.246 60.492 58.200 0.077 0.000 1.135 245 S CB -0.820 62.463 63.200 0.138 0.000 1.056 245 S HN 0.474 nan 8.310 nan 0.000 0.426 246 Y N 1.587 121.917 120.300 0.050 0.000 2.029 246 Y HA -0.345 4.197 4.550 -0.012 0.000 0.269 246 Y C 2.751 178.698 175.900 0.077 0.000 1.201 246 Y CA 2.232 60.399 58.100 0.112 0.000 1.115 246 Y CB -1.105 37.503 38.460 0.248 0.000 0.945 246 Y HN 0.512 nan 8.280 nan 0.000 0.497 247 C N 0.065 119.589 119.300 0.374 0.000 2.403 247 C HA -0.244 4.209 4.460 -0.012 0.000 0.279 247 C C 2.374 177.485 174.990 0.203 0.000 1.269 247 C CA 1.732 60.921 59.018 0.285 0.000 1.774 247 C CB -1.893 25.970 27.740 0.204 0.000 1.993 247 C HN 0.684 nan 8.230 nan 0.000 0.496 248 H N -0.079 119.064 119.070 0.121 0.000 2.415 248 H HA -0.058 4.491 4.556 -0.012 0.000 0.297 248 H C 2.486 177.822 175.328 0.014 0.000 1.048 248 H CA 0.987 57.078 56.048 0.071 0.000 1.365 248 H CB -0.011 29.800 29.762 0.081 0.000 1.421 248 H HN 0.366 nan 8.280 nan 0.000 0.533 249 S N 1.050 116.813 115.700 0.104 0.000 2.372 249 S HA -0.137 4.326 4.470 -0.012 0.000 0.227 249 S C 1.499 176.051 174.600 -0.079 0.000 1.044 249 S CA 1.327 59.516 58.200 -0.017 0.000 1.050 249 S CB -0.067 63.071 63.200 -0.104 0.000 0.901 249 S HN 0.315 nan 8.310 nan 0.000 0.447 250 K N 0.574 120.880 120.400 -0.157 0.000 2.596 250 K HA 0.306 4.619 4.320 -0.012 0.000 0.211 250 K C 0.697 177.293 176.600 -0.007 0.000 1.046 250 K CA -0.048 56.158 56.287 -0.135 0.000 1.202 250 K CB 0.064 32.412 32.500 -0.254 0.000 0.925 250 K HN 0.340 nan 8.250 nan 0.000 0.486 251 R N -1.127 119.400 120.500 0.045 0.000 3.606 251 R HA -0.164 4.169 4.340 -0.012 0.000 0.439 251 R C -0.044 176.323 176.300 0.113 0.000 0.585 251 R CA 0.894 57.029 56.100 0.059 0.000 1.521 251 R CB -1.175 29.139 30.300 0.023 0.000 2.112 251 R HN 0.112 nan 8.270 nan 0.000 0.375 252 V N 2.334 122.349 119.914 0.169 0.000 2.644 252 V HA 0.603 4.716 4.120 -0.012 0.000 0.295 252 V C 0.194 176.497 176.094 0.349 0.000 1.053 252 V CA -0.025 62.401 62.300 0.210 0.000 0.987 252 V CB 1.317 33.250 31.823 0.184 0.000 1.006 252 V HN 0.255 nan 8.190 nan 0.000 0.472 253 I N 3.341 124.092 120.570 0.303 0.000 2.509 253 I HA 0.527 4.690 4.170 -0.012 0.000 0.293 253 I C 0.688 176.982 176.117 0.295 0.000 1.020 253 I CA -0.497 61.017 61.300 0.356 0.000 1.088 253 I CB 1.768 39.914 38.000 0.243 0.000 1.267 253 I HN 0.716 nan 8.210 nan 0.000 0.430 254 H N 5.810 124.988 119.070 0.181 0.000 2.370 254 H HA 0.215 4.764 4.556 -0.012 0.000 0.304 254 H C 1.174 176.503 175.328 0.001 0.000 1.055 254 H CA 1.728 57.800 56.048 0.040 0.000 1.373 254 H CB 0.454 30.137 29.762 -0.133 0.000 1.423 254 H HN 0.895 nan 8.280 nan 0.000 0.533 255 R N -0.854 119.791 120.500 0.243 0.000 1.254 255 R HA -0.261 4.072 4.340 -0.012 0.000 0.021 255 R C 0.949 177.356 176.300 0.178 0.000 0.960 255 R CA 1.994 58.162 56.100 0.114 0.000 1.975 255 R CB -1.829 28.451 30.300 -0.033 0.000 0.151 255 R HN 0.336 nan 8.270 nan 0.000 0.730 256 D N 2.111 122.679 120.400 0.280 0.000 2.488 256 D HA 0.070 4.703 4.640 -0.012 0.000 0.260 256 D C -0.040 176.300 176.300 0.067 0.000 1.273 256 D CA 0.169 54.295 54.000 0.210 0.000 0.912 256 D CB -0.097 40.883 40.800 0.300 0.000 0.982 256 D HN 0.116 nan 8.370 nan 0.000 0.492 257 I N 2.412 122.903 120.570 -0.131 0.000 2.691 257 I HA -0.032 4.131 4.170 -0.012 0.000 0.288 257 I C 0.568 176.459 176.117 -0.377 0.000 1.143 257 I CA 0.724 61.805 61.300 -0.366 0.000 1.364 257 I CB -0.912 36.898 38.000 -0.316 0.000 1.435 257 I HN 0.157 nan 8.210 nan 0.000 0.551 258 K N 7.196 127.309 120.400 -0.477 0.000 2.439 258 K HA 0.609 4.922 4.320 -0.012 0.000 0.260 258 K C -2.450 173.912 176.600 -0.397 0.000 1.032 258 K CA -1.611 54.180 56.287 -0.828 0.000 0.882 258 K CB 0.568 32.383 32.500 -1.140 0.000 1.420 258 K HN -0.161 nan 8.250 nan 0.000 0.455 259 P HA -0.146 nan 4.420 nan 0.000 0.218 259 P C 0.314 177.655 177.300 0.068 0.000 1.149 259 P CA 1.199 64.303 63.100 0.006 0.000 0.817 259 P CB 0.141 31.908 31.700 0.111 0.000 0.785 260 E N -0.741 119.494 120.200 0.058 0.000 2.265 260 E HA -0.132 4.211 4.350 -0.012 0.000 0.196 260 E C 1.150 177.721 176.600 -0.047 0.000 0.996 260 E CA 0.717 57.120 56.400 0.005 0.000 0.832 260 E CB -0.418 29.237 29.700 -0.074 0.000 0.756 260 E HN 0.344 nan 8.360 nan 0.000 0.491 261 N N 0.118 118.768 118.700 -0.082 0.000 2.280 261 N HA 0.084 4.817 4.740 -0.012 0.000 0.192 261 N C -0.052 175.404 175.510 -0.089 0.000 1.109 261 N CA 0.240 53.236 53.050 -0.089 0.000 0.855 261 N CB 0.703 39.122 38.487 -0.113 0.000 0.974 261 N HN 0.093 nan 8.380 nan 0.000 0.482 262 L N 1.288 122.468 121.223 -0.072 0.000 2.325 262 L HA 0.480 4.813 4.340 -0.012 0.000 0.279 262 L C -0.010 176.840 176.870 -0.034 0.000 1.054 262 L CA -0.371 54.434 54.840 -0.058 0.000 0.804 262 L CB 1.382 43.407 42.059 -0.056 0.000 1.200 262 L HN -0.234 nan 8.230 nan 0.000 0.436 263 L N 3.245 124.449 121.223 -0.031 0.000 2.309 263 L HA 0.615 4.948 4.340 -0.012 0.000 0.261 263 L C -0.911 175.945 176.870 -0.024 0.000 1.021 263 L CA -0.781 54.042 54.840 -0.028 0.000 0.823 263 L CB 2.523 44.562 42.059 -0.034 0.000 1.366 263 L HN 0.430 nan 8.230 nan 0.000 0.423 264 L N 0.682 121.885 121.223 -0.034 0.000 2.333 264 L HA 0.574 4.907 4.340 -0.012 0.000 0.280 264 L C 0.557 177.387 176.870 -0.066 0.000 1.004 264 L CA -0.430 54.397 54.840 -0.021 0.000 0.820 264 L CB 1.716 43.775 42.059 0.001 0.000 1.247 264 L HN 0.643 nan 8.230 nan 0.000 0.416 265 G N 0.456 109.226 108.800 -0.050 0.000 2.651 265 G HA2 0.196 4.149 3.960 -0.012 0.000 0.260 265 G HA3 0.196 4.149 3.960 -0.012 0.000 0.260 265 G C 1.051 175.907 174.900 -0.072 0.000 1.216 265 G CA 0.189 45.247 45.100 -0.071 0.000 0.913 265 G HN 0.765 nan 8.290 nan 0.000 0.535 266 S N -0.075 115.580 115.700 -0.075 0.000 2.387 266 S HA -0.188 4.275 4.470 -0.012 0.000 0.230 266 S C 2.515 177.088 174.600 -0.044 0.000 1.035 266 S CA 1.737 59.903 58.200 -0.056 0.000 1.014 266 S CB -0.571 62.604 63.200 -0.043 0.000 0.836 266 S HN 1.120 nan 8.310 nan 0.000 0.466 267 A N 1.358 124.154 122.820 -0.040 0.000 2.019 267 A HA 0.373 4.686 4.320 -0.012 0.000 0.219 267 A C 2.028 179.580 177.584 -0.053 0.000 1.164 267 A CA 1.384 53.396 52.037 -0.042 0.000 0.644 267 A CB -1.381 17.598 19.000 -0.034 0.000 0.805 267 A HN 1.748 nan 8.150 nan 0.000 0.449 268 G N -0.795 107.977 108.800 -0.047 0.000 2.134 268 G HA2 -0.184 3.769 3.960 -0.012 0.000 0.209 268 G HA3 -0.184 3.769 3.960 -0.012 0.000 0.209 268 G C -0.135 174.747 174.900 -0.031 0.000 0.993 268 G CA 0.283 45.355 45.100 -0.048 0.000 0.669 268 G HN 0.993 nan 8.290 nan 0.000 0.519 269 E N 0.966 121.157 120.200 -0.014 0.000 2.242 269 E HA 0.559 4.902 4.350 -0.012 0.000 0.275 269 E C 0.520 177.168 176.600 0.080 0.000 1.002 269 E CA -1.073 55.334 56.400 0.012 0.000 0.841 269 E CB 1.934 31.631 29.700 -0.006 0.000 1.109 269 E HN 0.633 nan 8.360 nan 0.000 0.394 270 L N 2.155 123.480 121.223 0.170 0.000 2.543 270 L HA 0.035 4.368 4.340 -0.012 0.000 0.285 270 L C -0.440 176.466 176.870 0.060 0.000 1.236 270 L CA 0.663 55.590 54.840 0.146 0.000 0.871 270 L CB 0.225 42.419 42.059 0.226 0.000 1.121 270 L HN 0.555 nan 8.230 nan 0.000 0.501 271 K N 6.271 126.685 120.400 0.023 0.000 2.501 271 K HA 0.473 4.786 4.320 -0.012 0.000 0.252 271 K C -1.349 175.247 176.600 -0.008 0.000 0.934 271 K CA -0.689 55.603 56.287 0.009 0.000 0.797 271 K CB 2.193 34.697 32.500 0.006 0.000 1.270 271 K HN 0.484 nan 8.250 nan 0.000 0.431 272 I N 2.332 122.902 120.570 0.000 0.000 2.342 272 I HA 0.386 4.549 4.170 -0.012 0.000 0.291 272 I C -0.038 176.121 176.117 0.070 0.000 1.010 272 I CA -0.357 60.931 61.300 -0.020 0.000 1.308 272 I CB 1.437 39.413 38.000 -0.040 0.000 1.400 272 I HN 0.643 nan 8.210 nan 0.000 0.488 273 A N 4.492 127.321 122.820 0.014 0.000 2.423 273 A HA 0.714 5.027 4.320 -0.012 0.000 0.304 273 A C -0.937 176.665 177.584 0.030 0.000 1.104 273 A CA -0.453 51.622 52.037 0.064 0.000 0.757 273 A CB 1.123 20.133 19.000 0.018 0.000 1.313 273 A HN 0.726 nan 8.150 nan 0.000 0.423 274 D N -1.170 119.273 120.400 0.072 0.000 9.995 274 D HA -0.136 4.497 4.640 -0.012 0.000 0.302 274 D C -0.594 175.613 176.300 -0.154 0.000 2.824 274 D CA 1.006 55.003 54.000 -0.006 0.000 2.571 274 D CB -0.521 40.237 40.800 -0.071 0.000 1.084 274 D HN 0.407 nan 8.370 nan 0.000 0.817 275 F N 0.468 120.318 119.950 -0.166 0.000 2.347 275 F HA 0.241 4.760 4.527 -0.013 0.000 0.266 275 F C 2.205 177.888 175.800 -0.195 0.000 0.884 275 F CA 0.533 58.366 58.000 -0.278 0.000 1.123 275 F CB -0.381 38.509 39.000 -0.182 0.000 1.098 275 F HN 0.518 nan 8.300 nan 0.000 0.803 276 G N 0.537 109.335 108.800 -0.005 0.000 1.987 276 G HA2 -0.257 3.696 3.960 -0.012 0.000 0.243 276 G HA3 -0.257 3.696 3.960 -0.012 0.000 0.243 276 G C 0.155 174.974 174.900 -0.136 0.000 0.644 276 G CA 1.260 46.273 45.100 -0.146 0.000 0.962 276 G HN 0.755 nan 8.290 nan 0.000 0.387 277 W N -1.192 120.062 121.300 -0.076 0.000 0.385 277 W HA -0.040 4.615 4.660 -0.010 0.000 0.145 277 W C 0.139 176.603 176.519 -0.092 0.000 0.647 277 W CA -0.335 56.958 57.345 -0.087 0.000 0.242 277 W CB -0.622 28.765 29.460 -0.121 0.000 0.767 277 W HN 0.479 nan 8.180 nan 0.000 0.328 278 S N 0.894 116.721 115.700 0.212 0.000 2.541 278 S HA 0.800 5.263 4.470 -0.012 0.000 0.280 278 S C -0.725 173.978 174.600 0.171 0.000 1.112 278 S CA -0.546 57.755 58.200 0.168 0.000 0.925 278 S CB 2.998 66.354 63.200 0.260 0.000 1.067 278 S HN 0.104 nan 8.310 nan 0.000 0.479 291 G N 0.770 109.685 108.800 0.192 0.000 2.482 291 G HA2 0.114 4.067 3.960 -0.012 0.000 0.214 291 G HA3 0.114 4.067 3.960 -0.012 0.000 0.214 291 G C -0.599 174.439 174.900 0.230 0.000 1.271 291 G CA 0.085 45.304 45.100 0.198 0.000 0.944 291 G HN 1.128 nan 8.290 nan 0.000 0.568 292 T N 1.157 115.836 114.554 0.208 0.000 2.795 292 T HA 0.545 4.888 4.350 -0.012 0.000 0.282 292 T C 1.760 176.550 174.700 0.150 0.000 0.980 292 T CA -0.136 62.080 62.100 0.193 0.000 1.012 292 T CB 1.251 70.235 68.868 0.193 0.000 0.936 292 T HN 0.552 nan 8.240 nan 0.000 0.457 293 L N 2.122 123.372 121.223 0.046 0.000 2.291 293 L HA -0.029 4.304 4.340 -0.012 0.000 0.214 293 L C 2.271 179.114 176.870 -0.045 0.000 1.120 293 L CA 0.540 55.350 54.840 -0.049 0.000 0.799 293 L CB -0.261 41.665 42.059 -0.222 0.000 0.925 293 L HN 0.640 nan 8.230 nan 0.000 0.446 294 D N 0.413 120.772 120.400 -0.069 0.000 2.263 294 D HA -0.260 4.373 4.640 -0.012 0.000 0.193 294 D C 1.400 177.482 176.300 -0.364 0.000 1.013 294 D CA 2.035 55.877 54.000 -0.263 0.000 0.892 294 D CB -0.058 40.455 40.800 -0.478 0.000 0.909 294 D HN 0.464 nan 8.370 nan 0.000 0.449 295 Y N -0.799 119.558 120.300 0.095 0.000 2.481 295 Y HA 0.277 4.819 4.550 -0.012 0.000 0.247 295 Y C 0.507 176.508 175.900 0.168 0.000 1.151 295 Y CA -0.301 57.878 58.100 0.132 0.000 1.238 295 Y CB 0.343 38.837 38.460 0.056 0.000 1.179 295 Y HN -0.172 nan 8.280 nan 0.000 0.524 296 L N 2.932 124.235 121.223 0.133 0.000 2.289 296 L HA 0.488 4.821 4.340 -0.012 0.000 0.285 296 L C -2.462 174.191 176.870 -0.363 0.000 1.049 296 L CA -2.248 52.548 54.840 -0.074 0.000 0.804 296 L CB 0.728 42.709 42.059 -0.130 0.000 1.195 296 L HN -0.220 nan 8.230 nan 0.000 0.428 297 P HA 0.201 nan 4.420 nan 0.000 0.273 297 P C -2.306 174.365 177.300 -1.048 0.000 1.250 297 P CA -1.449 60.700 63.100 -1.586 0.000 0.793 297 P CB 0.298 31.239 31.700 -1.266 0.000 1.011 298 P HA -0.218 nan 4.420 nan 0.000 0.213 298 P C 1.702 178.689 177.300 -0.521 0.000 1.170 298 P CA 1.782 64.386 63.100 -0.826 0.000 0.902 298 P CB -0.283 30.733 31.700 -1.141 0.000 0.789 299 E N 0.184 120.096 120.200 -0.481 0.000 2.028 299 E HA -0.308 4.035 4.350 -0.012 0.000 0.217 299 E C 2.043 178.554 176.600 -0.149 0.000 1.039 299 E CA 1.535 57.789 56.400 -0.242 0.000 0.882 299 E CB -1.526 28.071 29.700 -0.171 0.000 0.794 299 E HN 0.104 nan 8.360 nan 0.000 0.488 300 M N 0.960 120.466 119.600 -0.158 0.000 3.092 300 M HA -0.287 4.186 4.480 -0.012 0.000 0.270 300 M C 2.591 178.822 176.300 -0.114 0.000 1.042 300 M CA 2.494 57.709 55.300 -0.141 0.000 1.052 300 M CB -0.411 31.936 32.600 -0.422 0.000 1.250 300 M HN 0.222 nan 8.290 nan 0.000 0.529 301 I N -0.584 119.878 120.570 -0.181 0.000 2.185 301 I HA -0.333 3.830 4.170 -0.012 0.000 0.246 301 I C 1.713 177.849 176.117 0.031 0.000 1.088 301 I CA 1.720 62.972 61.300 -0.081 0.000 1.347 301 I CB -0.700 37.218 38.000 -0.138 0.000 1.041 301 I HN 0.470 nan 8.210 nan 0.000 0.415 302 E N 0.278 120.473 120.200 -0.008 0.000 2.485 302 E HA 0.034 4.377 4.350 -0.012 0.000 0.194 302 E C 1.556 178.167 176.600 0.019 0.000 1.098 302 E CA 0.494 56.928 56.400 0.056 0.000 0.878 302 E CB 0.101 29.811 29.700 0.018 0.000 0.939 302 E HN 0.664 nan 8.360 nan 0.000 0.503 303 G N 1.892 110.694 108.800 0.004 0.000 2.498 303 G HA2 -0.359 3.594 3.960 -0.012 0.000 0.229 303 G HA3 -0.359 3.594 3.960 -0.012 0.000 0.229 303 G C 0.495 175.393 174.900 -0.003 0.000 1.156 303 G CA 0.040 45.141 45.100 0.002 0.000 0.680 303 G HN 0.261 nan 8.290 nan 0.000 0.512 304 R N 0.929 121.421 120.500 -0.013 0.000 2.740 304 R HA 0.246 4.579 4.340 -0.012 0.000 0.263 304 R C 1.261 177.529 176.300 -0.054 0.000 0.997 304 R CA 0.470 56.551 56.100 -0.032 0.000 1.108 304 R CB 0.144 30.425 30.300 -0.031 0.000 0.969 304 R HN 0.577 nan 8.270 nan 0.000 0.431 305 M N 4.790 124.321 119.600 -0.116 0.000 2.251 305 M HA -0.029 4.444 4.480 -0.012 0.000 0.343 305 M C -0.197 175.993 176.300 -0.183 0.000 1.245 305 M CA 0.787 55.947 55.300 -0.234 0.000 1.061 305 M CB 0.336 32.834 32.600 -0.170 0.000 1.723 305 M HN 0.663 nan 8.290 nan 0.000 0.449 306 H N 2.755 121.777 119.070 -0.081 0.000 2.864 306 H HA 0.624 5.173 4.556 -0.012 0.000 0.354 306 H C -1.251 174.036 175.328 -0.068 0.000 1.208 306 H CA -0.788 55.207 56.048 -0.088 0.000 1.191 306 H CB 1.187 30.880 29.762 -0.114 0.000 1.889 306 H HN 0.802 nan 8.280 nan 0.000 0.574 307 D N -0.368 120.106 120.400 0.123 0.000 3.604 307 D HA -0.009 4.624 4.640 -0.012 0.000 0.169 307 D C 0.550 176.868 176.300 0.029 0.000 1.155 307 D CA -0.174 53.849 54.000 0.039 0.000 1.422 307 D CB 0.594 41.388 40.800 -0.010 0.000 1.132 307 D HN 0.752 nan 8.370 nan 0.000 0.254 308 E N -0.588 119.585 120.200 -0.044 0.000 2.676 308 E HA 0.161 4.504 4.350 -0.012 0.000 0.225 308 E C 1.188 177.771 176.600 -0.029 0.000 0.944 308 E CA -0.426 55.909 56.400 -0.109 0.000 1.156 308 E CB 0.560 29.963 29.700 -0.495 0.000 1.117 308 E HN -0.054 nan 8.360 nan 0.000 0.523 309 K N 1.422 121.823 120.400 0.002 0.000 2.147 309 K HA -0.068 4.245 4.320 -0.012 0.000 0.205 309 K C 2.226 178.883 176.600 0.096 0.000 1.049 309 K CA 1.380 57.701 56.287 0.057 0.000 0.936 309 K CB -0.458 32.066 32.500 0.041 0.000 0.722 309 K HN 0.177 nan 8.250 nan 0.000 0.446 310 V N 1.623 121.562 119.914 0.041 0.000 2.280 310 V HA -0.317 3.796 4.120 -0.012 0.000 0.258 310 V C 1.454 177.632 176.094 0.141 0.000 1.081 310 V CA 2.440 64.752 62.300 0.020 0.000 1.070 310 V CB -0.797 30.997 31.823 -0.048 0.000 0.666 310 V HN 0.190 nan 8.190 nan 0.000 0.450 311 D N -0.422 120.077 120.400 0.166 0.000 2.333 311 D HA 0.070 4.703 4.640 -0.012 0.000 0.208 311 D C 1.971 178.368 176.300 0.162 0.000 0.984 311 D CA 0.382 54.486 54.000 0.173 0.000 0.873 311 D CB -0.062 40.872 40.800 0.223 0.000 0.935 311 D HN 0.306 nan 8.370 nan 0.000 0.521 312 L N -0.150 121.182 121.223 0.181 0.000 2.240 312 L HA -0.040 4.293 4.340 -0.012 0.000 0.211 312 L C 2.095 179.048 176.870 0.138 0.000 1.106 312 L CA 0.810 55.735 54.840 0.143 0.000 0.793 312 L CB -0.854 41.289 42.059 0.141 0.000 0.927 312 L HN 0.330 nan 8.230 nan 0.000 0.446 313 W N 1.074 122.375 121.300 0.002 0.000 2.408 313 W HA -0.146 4.507 4.660 -0.012 0.000 0.311 313 W C 2.356 178.869 176.519 -0.010 0.000 1.190 313 W CA 1.373 58.710 57.345 -0.014 0.000 1.321 313 W CB -0.112 29.323 29.460 -0.040 0.000 1.143 313 W HN 0.090 nan 8.180 nan 0.000 0.501 314 S N 1.550 117.415 115.700 0.276 0.000 2.370 314 S HA -0.243 4.220 4.470 -0.012 0.000 0.226 314 S C 1.716 176.311 174.600 -0.008 0.000 1.033 314 S CA 1.583 59.880 58.200 0.160 0.000 1.011 314 S CB -0.962 62.326 63.200 0.147 0.000 0.852 314 S HN 0.216 nan 8.310 nan 0.000 0.457 315 L N 1.973 123.191 121.223 -0.008 0.000 2.187 315 L HA -0.013 4.320 4.340 -0.012 0.000 0.213 315 L C 2.045 178.844 176.870 -0.118 0.000 1.100 315 L CA 1.722 56.535 54.840 -0.044 0.000 0.765 315 L CB -1.342 40.723 42.059 0.010 0.000 0.904 315 L HN 0.308 nan 8.230 nan 0.000 0.437 316 G N -1.628 107.059 108.800 -0.189 0.000 2.417 316 G HA2 -0.084 3.869 3.960 -0.012 0.000 0.212 316 G HA3 -0.084 3.869 3.960 -0.012 0.000 0.212 316 G C 1.489 176.173 174.900 -0.360 0.000 1.187 316 G CA 0.794 45.716 45.100 -0.296 0.000 0.804 316 G HN 0.278 nan 8.290 nan 0.000 0.534 317 V N 1.543 121.199 119.914 -0.431 0.000 2.252 317 V HA -0.192 3.921 4.120 -0.012 0.000 0.249 317 V C 2.806 178.747 176.094 -0.254 0.000 1.056 317 V CA 1.291 63.359 62.300 -0.388 0.000 1.022 317 V CB -0.806 30.869 31.823 -0.247 0.000 0.641 317 V HN 0.185 nan 8.190 nan 0.000 0.445 318 L N -0.315 120.782 121.223 -0.211 0.000 1.978 318 L HA -0.294 4.039 4.340 -0.012 0.000 0.218 318 L C 2.740 179.164 176.870 -0.743 0.000 1.075 318 L CA 2.688 57.248 54.840 -0.466 0.000 0.767 318 L CB -1.522 40.304 42.059 -0.387 0.000 0.890 318 L HN 0.630 nan 8.230 nan 0.000 0.434 319 C N -1.254 117.814 119.300 -0.387 0.000 2.393 319 C HA -0.282 4.171 4.460 -0.012 0.000 0.276 319 C C 2.849 177.770 174.990 -0.116 0.000 1.215 319 C CA 1.081 59.986 59.018 -0.188 0.000 1.743 319 C CB -1.014 26.669 27.740 -0.095 0.000 2.044 319 C HN 0.609 nan 8.230 nan 0.000 0.464 320 Y N 1.433 121.560 120.300 -0.289 0.000 2.128 320 Y HA -0.205 4.338 4.550 -0.012 0.000 0.284 320 Y C 2.435 178.222 175.900 -0.188 0.000 1.154 320 Y CA 2.515 60.467 58.100 -0.247 0.000 1.149 320 Y CB -0.763 37.448 38.460 -0.415 0.000 0.976 320 Y HN 0.510 nan 8.280 nan 0.000 0.505 321 E N -0.691 119.532 120.200 0.038 0.000 2.058 321 E HA -0.225 4.118 4.350 -0.012 0.000 0.194 321 E C 2.043 178.662 176.600 0.032 0.000 0.997 321 E CA 1.675 58.085 56.400 0.016 0.000 0.801 321 E CB -0.346 29.310 29.700 -0.073 0.000 0.746 321 E HN 0.428 nan 8.360 nan 0.000 0.450 322 F N 0.738 120.668 119.950 -0.035 0.000 2.065 322 F HA -0.210 4.309 4.527 -0.012 0.000 0.298 322 F C 2.277 178.062 175.800 -0.026 0.000 1.112 322 F CA 1.041 58.989 58.000 -0.086 0.000 1.212 322 F CB -0.966 38.170 39.000 0.225 0.000 0.975 322 F HN 0.105 nan 8.300 nan 0.000 0.476 323 L N -1.023 120.347 121.223 0.245 0.000 2.217 323 L HA -0.108 4.225 4.340 -0.012 0.000 0.211 323 L C 1.861 178.839 176.870 0.181 0.000 1.107 323 L CA 0.562 55.526 54.840 0.207 0.000 0.783 323 L CB -0.311 41.830 42.059 0.136 0.000 0.919 323 L HN -0.011 nan 8.230 nan 0.000 0.442 324 V N -2.034 117.886 119.914 0.010 0.000 3.455 324 V HA 0.364 4.477 4.120 -0.012 0.000 0.250 324 V C 1.608 177.743 176.094 0.068 0.000 1.230 324 V CA 0.773 63.091 62.300 0.030 0.000 1.105 324 V CB 0.530 32.144 31.823 -0.348 0.000 0.850 324 V HN 0.513 nan 8.190 nan 0.000 0.461 325 G N 1.740 110.549 108.800 0.016 0.000 2.358 325 G HA2 -0.275 3.678 3.960 -0.012 0.000 0.224 325 G HA3 -0.275 3.678 3.960 -0.012 0.000 0.224 325 G C 0.411 175.304 174.900 -0.011 0.000 1.073 325 G CA 0.279 45.364 45.100 -0.024 0.000 0.635 325 G HN 0.729 nan 8.290 nan 0.000 0.509 326 K N 1.809 122.232 120.400 0.039 0.000 2.123 326 K HA 0.747 5.060 4.320 -0.012 0.000 0.248 326 K C -2.821 173.806 176.600 0.044 0.000 0.969 326 K CA -1.988 54.315 56.287 0.027 0.000 0.882 326 K CB 2.718 35.233 32.500 0.026 0.000 1.080 326 K HN 0.167 nan 8.250 nan 0.000 0.441 327 P HA 0.102 nan 4.420 nan 0.000 0.277 327 P C -2.105 174.863 177.300 -0.554 0.000 1.240 327 P CA -1.731 61.197 63.100 -0.287 0.000 0.798 327 P CB 0.608 32.076 31.700 -0.387 0.000 0.979 328 P HA -0.086 nan 4.420 nan 0.000 0.223 328 P C 0.391 176.922 177.300 -1.282 0.000 1.144 328 P CA 1.534 63.557 63.100 -1.795 0.000 0.783 328 P CB -0.198 30.036 31.700 -2.444 0.000 0.771 329 F N -1.299 118.418 119.950 -0.388 0.000 2.688 329 F HA 0.308 4.828 4.527 -0.012 0.000 0.310 329 F C 0.818 176.510 175.800 -0.180 0.000 1.098 329 F CA -1.307 56.554 58.000 -0.233 0.000 1.228 329 F CB -0.770 38.114 39.000 -0.192 0.000 1.042 329 F HN -0.212 nan 8.300 nan 0.000 0.557 330 E N 2.240 122.382 120.200 -0.097 0.000 3.417 330 E HA 0.187 4.530 4.350 -0.012 0.000 0.279 330 E C -0.086 176.506 176.600 -0.013 0.000 0.851 330 E CA 0.596 56.963 56.400 -0.055 0.000 0.980 330 E CB 0.230 29.890 29.700 -0.066 0.000 0.934 330 E HN 0.411 nan 8.360 nan 0.000 0.541 331 A N 4.148 126.970 122.820 0.004 0.000 2.533 331 A HA 0.451 4.764 4.320 -0.012 0.000 0.293 331 A C 0.242 177.842 177.584 0.026 0.000 1.228 331 A CA -0.178 51.868 52.037 0.015 0.000 0.689 331 A CB 1.234 20.246 19.000 0.019 0.000 1.303 331 A HN 0.737 nan 8.150 nan 0.000 0.444 332 N N -1.389 117.331 118.700 0.033 0.000 2.356 332 N HA 0.095 4.828 4.740 -0.012 0.000 0.178 332 N C 0.115 175.659 175.510 0.057 0.000 1.075 332 N CA 0.974 54.049 53.050 0.041 0.000 0.889 332 N CB 0.362 38.870 38.487 0.035 0.000 0.999 332 N HN 0.828 nan 8.380 nan 0.000 0.464 333 T N -3.950 110.643 114.554 0.064 0.000 2.901 333 T HA 0.131 4.474 4.350 -0.012 0.000 0.293 333 T C 0.419 175.194 174.700 0.125 0.000 1.084 333 T CA -0.777 61.382 62.100 0.098 0.000 1.008 333 T CB 1.338 70.261 68.868 0.091 0.000 1.170 333 T HN 0.046 nan 8.240 nan 0.000 0.509 334 Y N 1.392 121.715 120.300 0.038 0.000 2.274 334 Y HA -0.160 4.384 4.550 -0.011 0.000 0.290 334 Y C 2.534 178.470 175.900 0.061 0.000 1.145 334 Y CA 1.766 59.893 58.100 0.046 0.000 1.203 334 Y CB -0.095 38.386 38.460 0.035 0.000 0.984 334 Y HN 0.589 nan 8.280 nan 0.000 0.533 335 Q N 0.732 120.654 119.800 0.203 0.000 1.965 335 Q HA -0.207 4.126 4.340 -0.012 0.000 0.200 335 Q C 2.077 178.136 176.000 0.097 0.000 0.981 335 Q CA 2.104 57.998 55.803 0.152 0.000 0.834 335 Q CB -0.981 27.827 28.738 0.118 0.000 0.900 335 Q HN 0.789 nan 8.270 nan 0.000 0.426 336 E N 0.772 121.012 120.200 0.067 0.000 2.110 336 E HA -0.126 4.217 4.350 -0.012 0.000 0.193 336 E C 1.899 178.507 176.600 0.014 0.000 0.988 336 E CA 1.529 57.956 56.400 0.045 0.000 0.804 336 E CB -0.577 29.144 29.700 0.035 0.000 0.745 336 E HN 0.157 nan 8.360 nan 0.000 0.458 337 T N 0.443 114.989 114.554 -0.013 0.000 2.759 337 T HA -0.235 4.108 4.350 -0.012 0.000 0.269 337 T C 1.392 176.003 174.700 -0.148 0.000 1.042 337 T CA 1.544 63.603 62.100 -0.069 0.000 1.140 337 T CB -0.489 68.319 68.868 -0.101 0.000 0.864 337 T HN 0.358 nan 8.240 nan 0.000 0.455 338 Y N 2.016 122.171 120.300 -0.241 0.000 2.114 338 Y HA -0.156 4.387 4.550 -0.012 0.000 0.284 338 Y C 2.269 178.070 175.900 -0.165 0.000 1.143 338 Y CA 1.382 59.336 58.100 -0.243 0.000 1.135 338 Y CB -0.198 38.141 38.460 -0.203 0.000 0.980 338 Y HN 0.047 nan 8.280 nan 0.000 0.499 339 K N 0.050 120.436 120.400 -0.022 0.000 1.987 339 K HA -0.253 4.060 4.320 -0.012 0.000 0.216 339 K C 2.178 178.677 176.600 -0.169 0.000 1.051 339 K CA 2.156 58.406 56.287 -0.061 0.000 0.942 339 K CB -0.321 32.198 32.500 0.033 0.000 0.722 339 K HN 0.311 nan 8.250 nan 0.000 0.444 340 R N 0.539 120.979 120.500 -0.100 0.000 2.119 340 R HA -0.183 4.150 4.340 -0.012 0.000 0.246 340 R C 2.330 178.524 176.300 -0.178 0.000 1.146 340 R CA 1.655 57.735 56.100 -0.033 0.000 0.962 340 R CB -0.587 29.768 30.300 0.092 0.000 0.863 340 R HN 0.337 nan 8.270 nan 0.000 0.442 341 I N 0.560 120.839 120.570 -0.485 0.000 2.406 341 I HA -0.198 3.965 4.170 -0.012 0.000 0.249 341 I C 2.498 178.311 176.117 -0.507 0.000 1.122 341 I CA 1.272 62.080 61.300 -0.819 0.000 1.431 341 I CB -0.374 37.128 38.000 -0.829 0.000 1.087 341 I HN 0.204 nan 8.210 nan 0.000 0.424 342 S N 1.553 116.944 115.700 -0.514 0.000 2.371 342 S HA -0.071 4.392 4.470 -0.012 0.000 0.224 342 S C 1.965 176.515 174.600 -0.083 0.000 1.029 342 S CA 0.428 58.421 58.200 -0.344 0.000 0.978 342 S CB -0.392 62.486 63.200 -0.538 0.000 0.833 342 S HN 0.406 nan 8.310 nan 0.000 0.466 343 R N 1.063 121.498 120.500 -0.108 0.000 2.276 343 R HA 0.255 4.588 4.340 -0.012 0.000 0.203 343 R C 0.369 176.675 176.300 0.009 0.000 1.017 343 R CA 0.521 56.594 56.100 -0.045 0.000 1.010 343 R CB -0.734 29.536 30.300 -0.050 0.000 0.900 343 R HN 0.323 nan 8.270 nan 0.000 0.469 344 V N 1.856 121.796 119.914 0.044 0.000 5.687 344 V HA -0.216 3.897 4.120 -0.012 0.000 0.316 344 V C -0.505 175.714 176.094 0.209 0.000 0.415 344 V CA 1.174 63.601 62.300 0.212 0.000 0.703 344 V CB -1.807 30.172 31.823 0.260 0.000 0.460 344 V HN 0.460 nan 8.190 nan 0.000 1.377 345 E N 1.203 121.513 120.200 0.184 0.000 2.089 345 E HA 0.613 4.956 4.350 -0.012 0.000 0.284 345 E C -0.258 176.383 176.600 0.068 0.000 1.023 345 E CA -0.201 56.211 56.400 0.021 0.000 0.819 345 E CB 0.831 30.529 29.700 -0.002 0.000 1.076 345 E HN 0.648 nan 8.360 nan 0.000 0.396 346 F N -0.576 119.271 119.950 -0.172 0.000 2.645 346 F HA 0.697 5.217 4.527 -0.012 0.000 0.310 346 F C -0.838 174.734 175.800 -0.379 0.000 1.102 346 F CA -1.046 56.719 58.000 -0.392 0.000 0.952 346 F CB 1.678 40.226 39.000 -0.753 0.000 1.326 346 F HN 0.125 nan 8.300 nan 0.000 0.456 347 T N -0.565 113.936 114.554 -0.088 0.000 2.921 347 T HA 0.608 4.951 4.350 -0.012 0.000 0.297 347 T C -1.246 173.440 174.700 -0.023 0.000 1.013 347 T CA -0.534 61.496 62.100 -0.118 0.000 0.990 347 T CB 1.080 69.899 68.868 -0.082 0.000 1.023 347 T HN 0.492 nan 8.240 nan 0.000 0.447 348 F N 3.008 123.026 119.950 0.112 0.000 2.456 348 F HA 0.460 4.980 4.527 -0.012 0.000 0.358 348 F C -1.753 173.946 175.800 -0.168 0.000 1.095 348 F CA -1.907 56.071 58.000 -0.036 0.000 1.216 348 F CB -0.031 38.928 39.000 -0.068 0.000 1.125 348 F HN 0.388 nan 8.300 nan 0.000 0.549 349 P HA 0.036 nan 4.420 nan 0.000 0.270 349 P C 0.480 177.561 177.300 -0.365 0.000 1.223 349 P CA -0.160 62.733 63.100 -0.346 0.000 0.785 349 P CB 0.747 32.008 31.700 -0.732 0.000 0.923 350 D N 0.988 121.259 120.400 -0.216 0.000 2.123 350 D HA -0.160 4.473 4.640 -0.012 0.000 0.196 350 D C 1.444 177.716 176.300 -0.048 0.000 0.992 350 D CA 1.537 55.491 54.000 -0.077 0.000 0.833 350 D CB -0.331 40.478 40.800 0.014 0.000 0.954 350 D HN 0.513 nan 8.370 nan 0.000 0.455 351 F N 0.748 120.694 119.950 -0.006 0.000 2.802 351 F HA 0.169 4.689 4.527 -0.012 0.000 0.300 351 F C 0.505 176.287 175.800 -0.031 0.000 1.168 351 F CA -0.510 57.483 58.000 -0.012 0.000 1.433 351 F CB -0.787 38.209 39.000 -0.006 0.000 1.115 351 F HN -0.366 nan 8.300 nan 0.000 0.582 352 V N 2.507 122.270 119.914 -0.250 0.000 2.488 352 V HA 0.171 4.284 4.120 -0.012 0.000 0.277 352 V C 0.862 176.859 176.094 -0.162 0.000 1.046 352 V CA -0.249 61.923 62.300 -0.213 0.000 0.986 352 V CB 0.656 32.242 31.823 -0.395 0.000 0.989 352 V HN 0.513 nan 8.190 nan 0.000 0.475 353 T N 1.122 115.625 114.554 -0.086 0.000 2.904 353 T HA 0.249 4.592 4.350 -0.012 0.000 0.290 353 T C 0.890 175.465 174.700 -0.209 0.000 1.018 353 T CA -0.433 61.632 62.100 -0.058 0.000 1.075 353 T CB 1.302 70.239 68.868 0.115 0.000 0.986 353 T HN 0.615 nan 8.240 nan 0.000 0.523 354 E N 1.969 122.085 120.200 -0.139 0.000 2.110 354 E HA 0.065 4.408 4.350 -0.012 0.000 0.193 354 E C 2.305 178.808 176.600 -0.161 0.000 0.988 354 E CA 1.595 57.892 56.400 -0.171 0.000 0.804 354 E CB -0.879 28.775 29.700 -0.076 0.000 0.745 354 E HN 0.919 nan 8.360 nan 0.000 0.458 355 G N 0.466 109.237 108.800 -0.048 0.000 2.476 355 G HA2 -0.312 3.641 3.960 -0.012 0.000 0.218 355 G HA3 -0.312 3.641 3.960 -0.012 0.000 0.218 355 G C 1.633 176.285 174.900 -0.414 0.000 1.164 355 G CA 1.168 46.301 45.100 0.054 0.000 0.768 355 G HN 0.416 nan 8.290 nan 0.000 0.560 356 A N 0.420 122.616 122.820 -1.039 0.000 1.872 356 A HA 0.118 4.431 4.320 -0.012 0.000 0.214 356 A C 2.362 179.445 177.584 -0.835 0.000 1.187 356 A CA 1.627 52.788 52.037 -1.459 0.000 0.614 356 A CB -0.458 17.763 19.000 -1.297 0.000 0.826 356 A HN 0.302 nan 8.150 nan 0.000 0.442 357 R N -0.147 119.886 120.500 -0.780 0.000 2.159 357 R HA -0.236 4.097 4.340 -0.012 0.000 0.249 357 R C 2.125 178.173 176.300 -0.420 0.000 1.136 357 R CA 2.185 57.700 56.100 -0.975 0.000 0.951 357 R CB -0.427 29.356 30.300 -0.863 0.000 0.876 357 R HN 0.732 nan 8.270 nan 0.000 0.440 358 D N -0.013 120.232 120.400 -0.259 0.000 2.097 358 D HA -0.169 4.464 4.640 -0.012 0.000 0.195 358 D C 1.923 178.169 176.300 -0.090 0.000 0.989 358 D CA 1.156 55.119 54.000 -0.062 0.000 0.827 358 D CB 0.012 40.851 40.800 0.064 0.000 0.966 358 D HN 0.083 nan 8.370 nan 0.000 0.456 359 L N 1.499 122.531 121.223 -0.318 0.000 1.997 359 L HA -0.206 4.127 4.340 -0.012 0.000 0.216 359 L C 2.421 179.123 176.870 -0.280 0.000 1.074 359 L CA 1.657 56.178 54.840 -0.533 0.000 0.763 359 L CB -0.926 40.574 42.059 -0.933 0.000 0.890 359 L HN 0.130 nan 8.230 nan 0.000 0.434 360 I N -0.985 119.433 120.570 -0.253 0.000 2.361 360 I HA -0.266 3.897 4.170 -0.012 0.000 0.251 360 I C 2.101 178.177 176.117 -0.068 0.000 1.133 360 I CA 1.322 62.527 61.300 -0.158 0.000 1.413 360 I CB -0.300 37.672 38.000 -0.047 0.000 1.073 360 I HN 0.272 nan 8.210 nan 0.000 0.424 361 S N 0.570 116.316 115.700 0.076 0.000 2.461 361 S HA -0.038 4.425 4.470 -0.012 0.000 0.228 361 S C 1.727 176.391 174.600 0.107 0.000 1.005 361 S CA 0.526 58.839 58.200 0.188 0.000 0.942 361 S CB -0.106 63.250 63.200 0.260 0.000 0.776 361 S HN 0.526 nan 8.310 nan 0.000 0.514 362 R N 0.688 121.217 120.500 0.049 0.000 2.300 362 R HA 0.314 4.647 4.340 -0.012 0.000 0.199 362 R C 1.403 177.726 176.300 0.038 0.000 0.920 362 R CA 0.209 56.343 56.100 0.056 0.000 1.046 362 R CB -0.333 30.004 30.300 0.061 0.000 0.984 362 R HN 0.309 nan 8.270 nan 0.000 0.493 363 L N 0.490 121.700 121.223 -0.022 0.000 2.354 363 L HA 0.163 4.496 4.340 -0.012 0.000 0.212 363 L C 1.375 178.199 176.870 -0.078 0.000 1.091 363 L CA 0.490 55.304 54.840 -0.044 0.000 0.828 363 L CB 0.142 42.125 42.059 -0.126 0.000 0.973 363 L HN 0.120 nan 8.230 nan 0.000 0.461 364 L N 0.506 121.636 121.223 -0.156 0.000 2.978 364 L HA 0.169 4.502 4.340 -0.012 0.000 0.239 364 L C 0.028 176.999 176.870 0.168 0.000 1.293 364 L CA 0.005 54.647 54.840 -0.329 0.000 1.085 364 L CB -0.078 41.678 42.059 -0.505 0.000 1.432 364 L HN 0.040 nan 8.230 nan 0.000 0.512 365 K N -0.548 120.024 120.400 0.287 0.000 2.201 365 K HA 0.105 4.418 4.320 -0.012 0.000 0.278 365 K C 1.028 177.871 176.600 0.405 0.000 1.027 365 K CA -0.510 55.968 56.287 0.318 0.000 0.909 365 K CB 1.187 33.806 32.500 0.198 0.000 1.062 365 K HN 0.067 nan 8.250 nan 0.000 0.465 366 H N 2.239 121.451 119.070 0.237 0.000 2.426 366 H HA -0.169 4.380 4.556 -0.012 0.000 0.298 366 H C 0.082 175.415 175.328 0.009 0.000 1.107 366 H CA 1.441 57.541 56.048 0.087 0.000 1.298 366 H CB 0.357 30.130 29.762 0.018 0.000 1.377 366 H HN 0.537 nan 8.280 nan 0.000 0.519 367 N N 1.221 120.053 118.700 0.221 0.000 2.406 367 N HA 0.054 4.787 4.740 -0.012 0.000 0.251 367 N C -1.989 173.570 175.510 0.082 0.000 1.069 367 N CA -1.709 51.424 53.050 0.139 0.000 0.947 367 N CB 1.386 39.945 38.487 0.120 0.000 1.111 367 N HN -0.041 nan 8.380 nan 0.000 0.497 368 P HA -0.172 nan 4.420 nan 0.000 0.217 368 P C 0.942 178.272 177.300 0.049 0.000 1.151 368 P CA 1.345 64.462 63.100 0.029 0.000 0.849 368 P CB 0.217 31.913 31.700 -0.007 0.000 0.787 369 S N -0.051 115.675 115.700 0.044 0.000 2.365 369 S HA -0.211 4.252 4.470 -0.012 0.000 0.225 369 S C 1.319 175.952 174.600 0.055 0.000 1.039 369 S CA 1.261 59.486 58.200 0.042 0.000 1.033 369 S CB -1.055 62.167 63.200 0.036 0.000 0.887 369 S HN 0.488 nan 8.310 nan 0.000 0.447 370 Q N 1.207 121.049 119.800 0.070 0.000 2.938 370 Q HA 0.321 4.654 4.340 -0.012 0.000 0.343 370 Q C -0.503 175.553 176.000 0.093 0.000 1.185 370 Q CA -0.026 55.823 55.803 0.077 0.000 0.939 370 Q CB -0.215 28.571 28.738 0.080 0.000 1.480 370 Q HN 0.278 nan 8.270 nan 0.000 0.442 371 R N 1.822 122.374 120.500 0.088 0.000 2.532 371 R HA 0.426 4.759 4.340 -0.012 0.000 0.297 371 R C -2.629 173.720 176.300 0.083 0.000 0.984 371 R CA -2.029 54.129 56.100 0.097 0.000 0.884 371 R CB 1.727 32.099 30.300 0.120 0.000 1.182 371 R HN 0.283 nan 8.270 nan 0.000 0.442 372 P HA -0.016 nan 4.420 nan 0.000 0.270 372 P C -0.463 176.889 177.300 0.086 0.000 1.223 372 P CA -0.244 62.904 63.100 0.080 0.000 0.785 372 P CB 0.686 32.437 31.700 0.084 0.000 0.923 373 M N 1.469 121.120 119.600 0.085 0.000 2.288 373 M HA 0.117 4.590 4.480 -0.012 0.000 0.334 373 M C 1.328 177.693 176.300 0.108 0.000 1.150 373 M CA -0.833 54.525 55.300 0.096 0.000 1.118 373 M CB 0.665 33.316 32.600 0.084 0.000 1.501 373 M HN 0.195 nan 8.290 nan 0.000 0.462 374 L N 1.809 123.109 121.223 0.128 0.000 2.127 374 L HA -0.227 4.106 4.340 -0.012 0.000 0.211 374 L C 2.041 178.978 176.870 0.111 0.000 1.089 374 L CA 1.419 56.333 54.840 0.123 0.000 0.757 374 L CB -0.842 41.298 42.059 0.135 0.000 0.899 374 L HN 0.628 nan 8.230 nan 0.000 0.434 375 R N 0.209 120.772 120.500 0.105 0.000 2.081 375 R HA -0.117 4.216 4.340 -0.012 0.000 0.235 375 R C 2.212 178.568 176.300 0.094 0.000 1.131 375 R CA 1.114 57.270 56.100 0.094 0.000 0.960 375 R CB -0.606 29.743 30.300 0.082 0.000 0.856 375 R HN 0.467 nan 8.270 nan 0.000 0.436 376 E N -0.370 119.886 120.200 0.094 0.000 2.085 376 E HA -0.156 4.187 4.350 -0.012 0.000 0.194 376 E C 1.895 178.571 176.600 0.127 0.000 0.994 376 E CA 1.592 58.051 56.400 0.100 0.000 0.801 376 E CB -0.091 29.665 29.700 0.094 0.000 0.743 376 E HN 0.042 nan 8.360 nan 0.000 0.453 377 V N 1.425 121.413 119.914 0.124 0.000 2.261 377 V HA -0.264 3.849 4.120 -0.012 0.000 0.246 377 V C 2.328 178.520 176.094 0.163 0.000 1.047 377 V CA 1.597 63.979 62.300 0.136 0.000 1.015 377 V CB -0.530 31.358 31.823 0.108 0.000 0.642 377 V HN 0.257 nan 8.190 nan 0.000 0.446 378 L N -0.306 120.998 121.223 0.134 0.000 2.447 378 L HA -0.183 4.150 4.340 -0.012 0.000 0.225 378 L C 2.432 179.377 176.870 0.124 0.000 1.148 378 L CA 1.299 56.214 54.840 0.125 0.000 0.808 378 L CB -0.527 41.593 42.059 0.101 0.000 0.928 378 L HN 0.449 nan 8.230 nan 0.000 0.448 379 E N -1.380 118.898 120.200 0.131 0.000 2.060 379 E HA -0.115 4.228 4.350 -0.012 0.000 0.189 379 E C 0.590 177.274 176.600 0.140 0.000 0.974 379 E CA -0.060 56.406 56.400 0.110 0.000 0.808 379 E CB -0.000 29.752 29.700 0.088 0.000 0.768 379 E HN 0.398 nan 8.360 nan 0.000 0.453 380 H N 2.446 121.572 119.070 0.093 0.000 3.201 380 H HA -0.099 4.450 4.556 -0.011 0.000 0.301 380 H C -1.609 173.803 175.328 0.140 0.000 0.948 380 H CA -0.274 55.843 56.048 0.115 0.000 1.369 380 H CB 0.886 30.730 29.762 0.135 0.000 1.293 380 H HN -0.031 nan 8.280 nan 0.000 0.575 381 P HA -0.204 nan 4.420 nan 0.000 0.213 381 P C 1.518 178.923 177.300 0.175 0.000 1.170 381 P CA 1.546 64.648 63.100 0.003 0.000 0.893 381 P CB -0.368 31.278 31.700 -0.089 0.000 0.784 382 W N 0.789 122.158 121.300 0.114 0.000 2.292 382 W HA -0.206 4.447 4.660 -0.012 0.000 0.304 382 W C 1.825 178.444 176.519 0.167 0.000 1.228 382 W CA 1.226 58.682 57.345 0.185 0.000 1.241 382 W CB -0.622 29.008 29.460 0.285 0.000 1.142 382 W HN -0.197 nan 8.180 nan 0.000 0.520 383 I N 1.057 121.973 120.570 0.578 0.000 3.176 383 I HA -0.133 4.030 4.170 -0.012 0.000 0.275 383 I C 2.077 178.237 176.117 0.072 0.000 1.298 383 I CA 2.001 63.492 61.300 0.318 0.000 1.445 383 I CB -1.479 36.753 38.000 0.387 0.000 1.075 383 I HN 0.303 nan 8.210 nan 0.000 0.482 384 T N -3.593 110.980 114.554 0.031 0.000 3.115 384 T HA 0.232 4.575 4.350 -0.012 0.000 0.256 384 T C 1.645 176.304 174.700 -0.067 0.000 0.970 384 T CA 0.488 62.582 62.100 -0.009 0.000 1.010 384 T CB -0.153 68.730 68.868 0.025 0.000 1.151 384 T HN 0.069 nan 8.240 nan 0.000 0.479 385 A N 1.213 123.987 122.820 -0.076 0.000 2.258 385 A HA 0.335 4.648 4.320 -0.012 0.000 0.206 385 A C 1.401 178.869 177.584 -0.194 0.000 1.222 385 A CA 0.702 52.675 52.037 -0.106 0.000 0.822 385 A CB -1.058 17.896 19.000 -0.075 0.000 0.804 385 A HN 0.703 nan 8.150 nan 0.000 0.483 386 N N -2.596 115.947 118.700 -0.262 0.000 2.028 386 N HA 0.043 4.776 4.740 -0.012 0.000 0.230 386 N C 1.177 176.509 175.510 -0.295 0.000 1.354 386 N CA 0.493 53.319 53.050 -0.373 0.000 0.855 386 N CB 0.433 38.468 38.487 -0.753 0.000 1.111 386 N HN 0.251 nan 8.380 nan 0.000 0.480 387 S N -0.879 114.694 115.700 -0.211 0.000 2.071 387 S HA 0.323 4.786 4.470 -0.012 0.000 0.187 387 S C 0.922 175.441 174.600 -0.134 0.000 1.376 387 S CA 0.886 58.996 58.200 -0.151 0.000 1.398 387 S CB 0.256 63.408 63.200 -0.080 0.000 0.641 387 S HN 0.131 nan 8.310 nan 0.000 0.392 388 S N -1.046 114.595 115.700 -0.098 0.000 3.327 388 S HA 0.377 4.840 4.470 -0.012 0.000 0.175 388 S C -0.167 174.396 174.600 -0.061 0.000 0.888 388 S CA 0.380 58.526 58.200 -0.090 0.000 1.332 388 S CB -0.052 63.080 63.200 -0.115 0.000 1.191 388 S HN 1.103 nan 8.310 nan 0.000 0.367 389 K N 0.000 120.369 120.400 -0.052 0.000 2.780 389 K HA 0.000 4.313 4.320 -0.012 0.000 0.191 389 K CA 0.000 nan 56.287 nan 0.000 0.838 389 K CB 0.000 nan 32.500 nan 0.000 1.064 389 K HN 0.000 nan 8.250 nan 0.000 0.543