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 2hpc_1_C DATA FIRST_RESID 92 DATA SEQUENCE EIMKYEASIL THDSSIRYLQ EIYNSNNQKI VNLKEKVAQL EAQCQEPCKD DATA SEQUENCE TVQIHDITGK DcQDIANKGA KQSGLYFIKP LKANQQFLVY cEIDGSGNGW DATA SEQUENCE TVFQKRLDGS VDFKKNWIQY KEGFGHLSPT GTTEFWLGNE KIHLISTQSA DATA SEQUENCE IPYALRVELE DWNGRTSTAD YAMFKVGPEA DKYRLTYAYF AGGDAGDAFD DATA SEQUENCE GFDFGDDPSD KFFTSHNGMQ FSTWDNDNDK FEGNcAEQDG SGWWMNKcHA DATA SEQUENCE GHLNGVYYQG GTYSKASTPN GYDNGIIWAT WKTRWYSMKK TTMKIIPFNR DATA SEQUENCE LTIGE 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 92 E HA 0.000 nan 4.350 nan 0.000 0.291 92 E C 0.000 176.588 176.600 -0.019 0.000 1.382 92 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 92 E CB 0.000 29.691 29.700 -0.016 0.000 0.812 93 I N 1.594 122.151 120.570 -0.021 0.000 2.400 93 I HA -0.047 4.123 4.170 -0.001 0.000 0.248 93 I C 1.743 177.810 176.117 -0.082 0.000 1.109 93 I CA 0.625 61.934 61.300 0.014 0.000 1.425 93 I CB -0.176 37.858 38.000 0.056 0.000 1.094 93 I HN 0.313 nan 8.210 nan 0.000 0.425 94 M N 1.543 120.998 119.600 -0.242 0.000 2.706 94 M HA -0.162 4.317 4.480 -0.001 0.000 0.253 94 M C 1.836 177.881 176.300 -0.425 0.000 1.063 94 M CA 1.233 56.195 55.300 -0.564 0.000 1.067 94 M CB -1.329 31.049 32.600 -0.369 0.000 1.423 94 M HN 0.346 nan 8.290 nan 0.000 0.530 95 K N 0.097 120.389 120.400 -0.180 0.000 2.555 95 K HA -0.143 4.176 4.320 -0.001 0.000 0.193 95 K C 1.294 177.896 176.600 0.004 0.000 1.032 95 K CA 0.747 56.989 56.287 -0.075 0.000 1.004 95 K CB -0.680 31.807 32.500 -0.022 0.000 0.804 95 K HN 0.410 nan 8.250 nan 0.000 0.496 96 Y N 0.592 120.895 120.300 0.005 0.000 2.583 96 Y HA 0.213 4.762 4.550 -0.001 0.000 0.293 96 Y C 1.283 177.189 175.900 0.011 0.000 1.157 96 Y CA -0.355 57.749 58.100 0.007 0.000 1.315 96 Y CB -0.288 38.176 38.460 0.007 0.000 1.021 96 Y HN -0.022 nan 8.280 nan 0.000 0.536 97 E N 1.803 122.098 120.200 0.158 0.000 2.236 97 E HA -0.258 4.091 4.350 -0.001 0.000 0.205 97 E C 1.753 178.462 176.600 0.183 0.000 1.028 97 E CA 1.394 57.897 56.400 0.172 0.000 0.827 97 E CB -0.517 29.189 29.700 0.010 0.000 0.735 97 E HN 0.639 nan 8.360 nan 0.000 0.470 98 A N 0.406 123.311 122.820 0.141 0.000 2.233 98 A HA 0.081 4.401 4.320 -0.001 0.000 0.230 98 A C 1.538 179.185 177.584 0.105 0.000 1.347 98 A CA 0.642 52.738 52.037 0.099 0.000 1.087 98 A CB -0.126 18.915 19.000 0.069 0.000 0.871 98 A HN 0.100 nan 8.150 nan 0.000 0.519 99 S N -1.242 114.546 115.700 0.146 0.000 3.448 99 S HA 0.207 4.677 4.470 -0.001 0.000 0.254 99 S C 1.100 175.743 174.600 0.073 0.000 1.102 99 S CA -0.018 58.223 58.200 0.068 0.000 0.797 99 S CB -0.178 63.008 63.200 -0.023 0.000 0.891 99 S HN 0.457 nan 8.310 nan 0.000 0.474 100 I N 2.564 123.230 120.570 0.160 0.000 3.605 100 I HA 0.110 4.279 4.170 -0.001 0.000 0.301 100 I C -0.278 175.978 176.117 0.231 0.000 1.267 100 I CA 0.566 61.972 61.300 0.176 0.000 1.236 100 I CB 0.154 38.311 38.000 0.263 0.000 1.010 100 I HN 0.156 nan 8.210 nan 0.000 0.491 101 L N 1.972 123.307 121.223 0.187 0.000 2.589 101 L HA 0.190 4.529 4.340 -0.001 0.000 0.244 101 L C 1.382 178.372 176.870 0.200 0.000 1.159 101 L CA 0.380 55.342 54.840 0.203 0.000 1.074 101 L CB 0.319 42.442 42.059 0.106 0.000 1.391 101 L HN 0.184 nan 8.230 nan 0.000 0.423 102 T N -3.057 111.646 114.554 0.249 0.000 3.015 102 T HA -0.028 4.321 4.350 -0.001 0.000 0.250 102 T C 1.434 176.167 174.700 0.054 0.000 1.057 102 T CA 0.244 62.382 62.100 0.063 0.000 1.066 102 T CB -0.125 68.702 68.868 -0.068 0.000 0.959 102 T HN 0.496 nan 8.240 nan 0.000 0.488 103 H N 3.226 122.305 119.070 0.015 0.000 2.518 103 H HA -0.032 4.523 4.556 -0.001 0.000 0.292 103 H C 2.125 177.464 175.328 0.018 0.000 1.068 103 H CA 1.340 57.399 56.048 0.018 0.000 1.275 103 H CB -0.674 29.099 29.762 0.018 0.000 1.375 103 H HN 0.653 nan 8.280 nan 0.000 0.563 104 D N 0.045 120.540 120.400 0.158 0.000 2.244 104 D HA -0.194 4.445 4.640 -0.001 0.000 0.197 104 D C 0.988 177.329 176.300 0.069 0.000 1.006 104 D CA 1.877 55.930 54.000 0.088 0.000 0.888 104 D CB -0.226 40.613 40.800 0.066 0.000 0.912 104 D HN 0.386 nan 8.370 nan 0.000 0.452 105 S N -1.521 114.217 115.700 0.064 0.000 2.820 105 S HA 0.092 4.561 4.470 -0.001 0.000 0.265 105 S C 1.232 175.870 174.600 0.064 0.000 1.043 105 S CA -0.322 57.914 58.200 0.060 0.000 1.245 105 S CB 0.951 64.174 63.200 0.040 0.000 1.187 105 S HN 0.145 nan 8.310 nan 0.000 0.673 106 S N 1.333 117.058 115.700 0.042 0.000 2.603 106 S HA 0.236 4.705 4.470 -0.001 0.000 0.229 106 S C 1.283 175.925 174.600 0.071 0.000 0.972 106 S CA 0.325 58.535 58.200 0.016 0.000 0.935 106 S CB 0.028 63.182 63.200 -0.077 0.000 0.769 106 S HN 0.557 nan 8.310 nan 0.000 0.536 107 I N 0.047 120.672 120.570 0.093 0.000 3.812 107 I HA 0.211 4.380 4.170 -0.001 0.000 0.292 107 I C 2.183 178.353 176.117 0.088 0.000 1.206 107 I CA -0.079 61.275 61.300 0.089 0.000 1.370 107 I CB 0.153 38.202 38.000 0.081 0.000 1.328 107 I HN 0.025 nan 8.210 nan 0.000 0.453 108 R N 0.055 120.610 120.500 0.092 0.000 2.211 108 R HA -0.252 4.087 4.340 -0.001 0.000 0.240 108 R C 1.520 177.900 176.300 0.132 0.000 1.144 108 R CA 1.595 57.748 56.100 0.088 0.000 0.992 108 R CB -0.272 30.079 30.300 0.085 0.000 0.869 108 R HN 0.416 nan 8.270 nan 0.000 0.462 109 Y N -0.135 120.176 120.300 0.017 0.000 2.477 109 Y HA 0.034 4.584 4.550 -0.001 0.000 0.303 109 Y C 0.596 176.515 175.900 0.033 0.000 1.202 109 Y CA 0.326 58.439 58.100 0.021 0.000 1.282 109 Y CB 0.348 38.816 38.460 0.014 0.000 1.071 109 Y HN 0.038 nan 8.280 nan 0.000 0.510 110 L N -1.448 119.796 121.223 0.034 0.000 2.663 110 L HA 0.120 4.459 4.340 -0.001 0.000 0.218 110 L C 1.885 178.766 176.870 0.018 0.000 1.043 110 L CA 0.622 55.471 54.840 0.014 0.000 0.876 110 L CB -0.649 41.439 42.059 0.049 0.000 1.263 110 L HN -0.005 nan 8.230 nan 0.000 0.486 111 Q N 0.099 119.896 119.800 -0.006 0.000 2.518 111 Q HA -0.175 4.164 4.340 -0.001 0.000 0.217 111 Q C 1.271 177.273 176.000 0.005 0.000 0.974 111 Q CA 0.760 56.541 55.803 -0.037 0.000 0.971 111 Q CB 0.390 29.102 28.738 -0.043 0.000 0.988 111 Q HN 0.406 nan 8.270 nan 0.000 0.536 112 E N -0.499 119.695 120.200 -0.010 0.000 2.756 112 E HA 0.078 4.427 4.350 -0.001 0.000 0.192 112 E C 1.345 177.900 176.600 -0.075 0.000 1.022 112 E CA 0.270 56.639 56.400 -0.052 0.000 1.224 112 E CB -0.418 29.207 29.700 -0.125 0.000 1.252 112 E HN 0.342 nan 8.360 nan 0.000 0.494 113 I N 1.082 121.554 120.570 -0.164 0.000 2.454 113 I HA -0.201 3.968 4.170 -0.001 0.000 0.254 113 I C 1.978 178.081 176.117 -0.025 0.000 1.156 113 I CA 1.128 62.340 61.300 -0.146 0.000 1.433 113 I CB -0.221 37.656 38.000 -0.204 0.000 1.082 113 I HN 0.237 nan 8.210 nan 0.000 0.432 114 Y N 1.952 122.198 120.300 -0.091 0.000 2.084 114 Y HA -0.311 4.238 4.550 -0.001 0.000 0.279 114 Y C 2.356 178.227 175.900 -0.048 0.000 1.119 114 Y CA 2.035 60.102 58.100 -0.055 0.000 1.101 114 Y CB -0.410 38.026 38.460 -0.039 0.000 0.989 114 Y HN 0.115 nan 8.280 nan 0.000 0.484 115 N N 0.103 118.992 118.700 0.314 0.000 2.484 115 N HA -0.224 4.515 4.740 -0.001 0.000 0.193 115 N C 1.550 177.082 175.510 0.036 0.000 1.033 115 N CA 1.518 54.675 53.050 0.179 0.000 0.906 115 N CB -0.280 38.275 38.487 0.114 0.000 0.947 115 N HN 0.555 nan 8.380 nan 0.000 0.448 116 S N -1.105 114.586 115.700 -0.015 0.000 2.384 116 S HA 0.067 4.536 4.470 -0.001 0.000 0.217 116 S C 1.724 176.278 174.600 -0.076 0.000 1.041 116 S CA 0.246 58.419 58.200 -0.044 0.000 0.948 116 S CB -0.464 62.703 63.200 -0.054 0.000 0.872 116 S HN 0.187 nan 8.310 nan 0.000 0.512 117 N N 3.311 121.938 118.700 -0.121 0.000 2.020 117 N HA -0.159 4.580 4.740 -0.001 0.000 0.200 117 N C 1.618 177.042 175.510 -0.144 0.000 1.054 117 N CA 2.174 55.135 53.050 -0.148 0.000 0.874 117 N CB -1.196 37.161 38.487 -0.218 0.000 1.075 117 N HN 0.627 nan 8.380 nan 0.000 0.446 118 N N 0.577 119.155 118.700 -0.203 0.000 2.021 118 N HA -0.285 4.455 4.740 -0.001 0.000 0.198 118 N C 1.757 177.223 175.510 -0.074 0.000 1.041 118 N CA 1.339 54.304 53.050 -0.141 0.000 0.862 118 N CB -0.340 38.065 38.487 -0.137 0.000 1.048 118 N HN 0.485 nan 8.380 nan 0.000 0.427 119 Q N 1.532 121.300 119.800 -0.054 0.000 2.112 119 Q HA -0.242 4.097 4.340 -0.001 0.000 0.206 119 Q C 1.942 177.921 176.000 -0.034 0.000 0.987 119 Q CA 1.754 57.539 55.803 -0.030 0.000 0.858 119 Q CB -0.029 28.699 28.738 -0.018 0.000 0.905 119 Q HN 0.078 nan 8.270 nan 0.000 0.420 120 K N 0.311 120.684 120.400 -0.046 0.000 2.103 120 K HA -0.131 4.189 4.320 -0.001 0.000 0.207 120 K C 1.740 178.316 176.600 -0.039 0.000 1.048 120 K CA 1.138 57.401 56.287 -0.041 0.000 0.930 120 K CB -0.365 32.105 32.500 -0.050 0.000 0.716 120 K HN 0.285 nan 8.250 nan 0.000 0.444 121 I N 0.005 120.545 120.570 -0.048 0.000 2.361 121 I HA -0.205 3.964 4.170 -0.001 0.000 0.251 121 I C 1.632 177.731 176.117 -0.030 0.000 1.133 121 I CA 0.838 62.113 61.300 -0.043 0.000 1.413 121 I CB -0.137 37.832 38.000 -0.053 0.000 1.073 121 I HN -0.072 nan 8.210 nan 0.000 0.424 122 V N 0.756 120.654 119.914 -0.027 0.000 2.867 122 V HA -0.231 3.888 4.120 -0.001 0.000 0.260 122 V C 1.901 177.985 176.094 -0.017 0.000 1.099 122 V CA 1.574 63.863 62.300 -0.018 0.000 1.122 122 V CB -1.015 30.799 31.823 -0.014 0.000 0.708 122 V HN 0.463 nan 8.190 nan 0.000 0.490 123 N N -0.112 118.577 118.700 -0.019 0.000 2.349 123 N HA 0.018 4.757 4.740 -0.001 0.000 0.180 123 N C 1.324 176.824 175.510 -0.017 0.000 1.024 123 N CA 0.438 53.478 53.050 -0.017 0.000 0.869 123 N CB -0.394 38.083 38.487 -0.017 0.000 1.022 123 N HN 0.359 nan 8.380 nan 0.000 0.433 124 L N 0.692 121.902 121.223 -0.021 0.000 2.633 124 L HA 0.105 4.444 4.340 -0.001 0.000 0.235 124 L C 0.537 177.396 176.870 -0.019 0.000 1.163 124 L CA 1.269 56.096 54.840 -0.021 0.000 0.859 124 L CB -0.350 41.694 42.059 -0.026 0.000 0.973 124 L HN -0.038 nan 8.230 nan 0.000 0.451 125 K N -0.752 119.638 120.400 -0.018 0.000 2.981 125 K HA 0.201 4.520 4.320 -0.001 0.000 0.213 125 K C 0.674 177.266 176.600 -0.012 0.000 1.154 125 K CA 0.115 56.393 56.287 -0.015 0.000 1.111 125 K CB 0.183 32.674 32.500 -0.016 0.000 0.975 125 K HN 0.146 nan 8.250 nan 0.000 0.462 126 E N -0.889 119.304 120.200 -0.012 0.000 2.662 126 E HA -0.013 4.337 4.350 -0.001 0.000 0.205 126 E C 0.184 176.778 176.600 -0.010 0.000 1.003 126 E CA 0.098 56.492 56.400 -0.010 0.000 1.685 126 E CB 0.316 30.010 29.700 -0.010 0.000 2.386 126 E HN 0.072 nan 8.360 nan 0.000 1.092 127 K N 1.881 122.274 120.400 -0.012 0.000 2.668 127 K HA 0.065 4.385 4.320 -0.001 0.000 0.204 127 K C 0.813 177.406 176.600 -0.012 0.000 1.016 127 K CA 0.328 56.608 56.287 -0.012 0.000 1.131 127 K CB 0.106 32.598 32.500 -0.013 0.000 0.891 127 K HN -0.082 nan 8.250 nan 0.000 0.499 128 V N -2.545 117.362 119.914 -0.011 0.000 3.339 128 V HA 0.023 4.142 4.120 -0.001 0.000 0.201 128 V C 1.608 177.696 176.094 -0.009 0.000 1.489 128 V CA 0.458 62.751 62.300 -0.010 0.000 1.228 128 V CB -0.288 31.528 31.823 -0.011 0.000 1.152 128 V HN 0.194 nan 8.190 nan 0.000 0.519 129 A N 0.295 123.109 122.820 -0.009 0.000 2.042 129 A HA -0.310 4.009 4.320 -0.001 0.000 0.222 129 A C 1.979 179.559 177.584 -0.008 0.000 1.167 129 A CA 2.626 54.658 52.037 -0.008 0.000 0.649 129 A CB -0.418 18.577 19.000 -0.008 0.000 0.809 129 A HN 0.739 nan 8.150 nan 0.000 0.457 130 Q N -1.430 118.365 119.800 -0.008 0.000 2.297 130 Q HA 0.201 4.540 4.340 -0.001 0.000 0.203 130 Q C 2.105 178.101 176.000 -0.008 0.000 0.931 130 Q CA 0.747 56.545 55.803 -0.008 0.000 0.885 130 Q CB -0.150 28.583 28.738 -0.008 0.000 0.991 130 Q HN 0.706 nan 8.270 nan 0.000 0.498 131 L N 1.762 122.980 121.223 -0.008 0.000 2.056 131 L HA -0.192 4.148 4.340 -0.001 0.000 0.207 131 L C 2.426 179.291 176.870 -0.008 0.000 1.078 131 L CA 1.705 56.540 54.840 -0.008 0.000 0.749 131 L CB -0.205 41.848 42.059 -0.009 0.000 0.901 131 L HN 0.226 nan 8.230 nan 0.000 0.433 132 E N 0.397 120.592 120.200 -0.008 0.000 2.130 132 E HA -0.277 4.072 4.350 -0.001 0.000 0.196 132 E C 1.939 178.534 176.600 -0.007 0.000 0.998 132 E CA 1.341 57.736 56.400 -0.008 0.000 0.806 132 E CB -0.601 29.095 29.700 -0.007 0.000 0.738 132 E HN 0.560 nan 8.360 nan 0.000 0.459 133 A N 0.824 123.640 122.820 -0.007 0.000 2.119 133 A HA -0.121 4.199 4.320 -0.001 0.000 0.217 133 A C 2.148 179.727 177.584 -0.008 0.000 1.153 133 A CA 1.057 53.090 52.037 -0.007 0.000 0.692 133 A CB -0.260 18.736 19.000 -0.007 0.000 0.799 133 A HN 0.249 nan 8.150 nan 0.000 0.458 134 Q N -0.946 118.849 119.800 -0.008 0.000 2.432 134 Q HA -0.008 4.332 4.340 -0.001 0.000 0.205 134 Q C 0.032 176.026 176.000 -0.009 0.000 0.945 134 Q CA 0.699 56.497 55.803 -0.009 0.000 0.924 134 Q CB -0.053 28.679 28.738 -0.009 0.000 1.016 134 Q HN 0.592 nan 8.270 nan 0.000 0.503 135 C N 1.787 121.082 119.300 -0.009 0.000 2.534 135 C HA 0.371 4.830 4.460 -0.001 0.000 0.285 135 C C 0.773 175.758 174.990 -0.008 0.000 1.505 135 C CA -0.580 58.433 59.018 -0.009 0.000 1.715 135 C CB -0.206 27.529 27.740 -0.008 0.000 2.935 135 C HN 0.270 nan 8.230 nan 0.000 0.540 136 Q N 0.590 120.385 119.800 -0.008 0.000 2.194 136 Q HA 0.224 4.563 4.340 -0.001 0.000 0.214 136 Q C 0.379 176.373 176.000 -0.009 0.000 0.838 136 Q CA 0.524 56.322 55.803 -0.008 0.000 0.972 136 Q CB 0.930 29.663 28.738 -0.007 0.000 1.131 136 Q HN 0.651 nan 8.270 nan 0.000 0.498 137 E N 1.129 121.323 120.200 -0.010 0.000 2.339 137 E HA 0.528 4.878 4.350 -0.001 0.000 0.262 137 E C -1.960 174.633 176.600 -0.012 0.000 0.934 137 E CA -1.704 54.690 56.400 -0.011 0.000 0.802 137 E CB 0.638 30.331 29.700 -0.012 0.000 1.275 137 E HN -0.035 nan 8.360 nan 0.000 0.427 138 P HA 0.377 nan 4.420 nan 0.000 0.284 138 P C -0.281 177.010 177.300 -0.016 0.000 1.287 138 P CA -0.455 62.637 63.100 -0.014 0.000 0.824 138 P CB 0.666 32.358 31.700 -0.014 0.000 1.180 139 C N 0.291 119.581 119.300 -0.017 0.000 2.689 139 C HA 0.203 4.662 4.460 -0.001 0.000 0.409 139 C C 0.933 175.910 174.990 -0.022 0.000 1.293 139 C CA 0.099 59.106 59.018 -0.019 0.000 2.136 139 C CB -0.770 26.959 27.740 -0.019 0.000 2.719 139 C HN 0.520 nan 8.230 nan 0.000 0.644 140 K N 1.776 122.161 120.400 -0.025 0.000 2.205 140 K HA 0.336 4.656 4.320 -0.001 0.000 0.279 140 K C -0.703 175.877 176.600 -0.033 0.000 1.027 140 K CA 0.188 56.457 56.287 -0.029 0.000 0.932 140 K CB 0.508 32.990 32.500 -0.029 0.000 1.032 140 K HN 0.669 nan 8.250 nan 0.000 0.466 141 D N 1.424 121.801 120.400 -0.039 0.000 2.256 141 D HA 0.188 4.828 4.640 -0.001 0.000 0.246 141 D C 0.679 176.947 176.300 -0.054 0.000 1.042 141 D CA -0.327 53.646 54.000 -0.044 0.000 0.841 141 D CB 1.453 42.227 40.800 -0.043 0.000 1.223 141 D HN 0.651 nan 8.370 nan 0.000 0.470 142 T N 0.354 114.875 114.554 -0.055 0.000 2.668 142 T HA -0.085 4.264 4.350 -0.001 0.000 0.262 142 T C 1.275 175.931 174.700 -0.073 0.000 1.045 142 T CA 0.942 63.006 62.100 -0.060 0.000 1.152 142 T CB -0.769 68.066 68.868 -0.056 0.000 0.864 142 T HN 0.347 nan 8.240 nan 0.000 0.419 143 V N 0.791 120.660 119.914 -0.075 0.000 2.720 143 V HA 0.337 4.456 4.120 -0.001 0.000 0.307 143 V C -0.469 175.563 176.094 -0.103 0.000 1.071 143 V CA -0.354 61.896 62.300 -0.084 0.000 1.199 143 V CB -0.175 31.599 31.823 -0.081 0.000 0.900 143 V HN 0.703 nan 8.190 nan 0.000 0.494 144 Q N 3.258 122.978 119.800 -0.134 0.000 2.386 144 Q HA 0.449 4.788 4.340 -0.001 0.000 0.274 144 Q C -1.470 174.376 176.000 -0.257 0.000 1.011 144 Q CA -0.758 54.929 55.803 -0.192 0.000 0.867 144 Q CB 2.369 30.967 28.738 -0.233 0.000 1.409 144 Q HN 0.959 nan 8.270 nan 0.000 0.395 145 I N -0.359 120.051 120.570 -0.267 0.000 2.342 145 I HA 0.336 4.506 4.170 -0.001 0.000 0.291 145 I C -0.024 175.902 176.117 -0.319 0.000 1.010 145 I CA -0.283 60.817 61.300 -0.332 0.000 1.308 145 I CB 0.117 37.821 38.000 -0.492 0.000 1.400 145 I HN 0.375 nan 8.210 nan 0.000 0.488 146 H N 3.217 121.978 119.070 -0.515 0.000 2.603 146 H HA 0.291 4.846 4.556 -0.001 0.000 0.370 146 H C 0.354 175.561 175.328 -0.202 0.000 1.225 146 H CA -0.357 55.463 56.048 -0.380 0.000 1.410 146 H CB 0.449 29.866 29.762 -0.575 0.000 1.495 146 H HN 0.562 nan 8.280 nan 0.000 0.602 147 D N 0.480 120.903 120.400 0.038 0.000 2.091 147 D HA -0.035 4.605 4.640 -0.001 0.000 0.199 147 D C 0.535 176.895 176.300 0.100 0.000 0.980 147 D CA 0.804 54.837 54.000 0.055 0.000 0.831 147 D CB -0.372 40.453 40.800 0.040 0.000 0.987 147 D HN 0.437 nan 8.370 nan 0.000 0.460 148 I N 0.329 120.978 120.570 0.132 0.000 2.692 148 I HA 0.330 4.499 4.170 -0.001 0.000 0.284 148 I C 0.563 176.775 176.117 0.158 0.000 1.159 148 I CA -0.819 60.559 61.300 0.130 0.000 1.423 148 I CB -0.061 38.008 38.000 0.115 0.000 1.380 148 I HN -0.047 nan 8.210 nan 0.000 0.580 149 T N 1.315 115.932 114.554 0.106 0.000 2.889 149 T HA 0.908 5.257 4.350 -0.001 0.000 0.315 149 T C -0.360 174.367 174.700 0.045 0.000 1.291 149 T CA -0.141 62.013 62.100 0.091 0.000 1.028 149 T CB 1.449 70.397 68.868 0.134 0.000 1.235 149 T HN 1.286 nan 8.240 nan 0.000 0.491 150 G N 1.010 109.821 108.800 0.018 0.000 2.726 150 G HA2 0.402 4.362 3.960 -0.001 0.000 0.198 150 G HA3 0.402 4.362 3.960 -0.001 0.000 0.198 150 G C 0.074 174.976 174.900 0.004 0.000 1.195 150 G CA -0.484 44.621 45.100 0.009 0.000 0.951 150 G HN 0.754 nan 8.290 nan 0.000 0.532 151 K N 0.122 120.524 120.400 0.003 0.000 1.969 151 K HA -0.023 4.297 4.320 -0.001 0.000 0.223 151 K C 0.701 177.308 176.600 0.011 0.000 1.048 151 K CA 2.129 58.426 56.287 0.016 0.000 0.983 151 K CB -0.320 32.196 32.500 0.026 0.000 0.738 151 K HN 0.708 nan 8.250 nan 0.000 0.446 152 D N -1.921 118.483 120.400 0.007 0.000 2.714 152 D HA 0.092 4.732 4.640 -0.001 0.000 0.278 152 D C 0.875 177.135 176.300 -0.067 0.000 1.102 152 D CA -0.638 53.362 54.000 0.000 0.000 1.108 152 D CB 0.894 41.755 40.800 0.101 0.000 1.444 152 D HN 0.081 nan 8.370 nan 0.000 0.568 153 c N -0.541 118.004 118.600 -0.093 0.000 2.398 153 c HA -0.166 4.403 4.570 -0.001 0.000 0.279 153 c C 2.562 176.541 174.090 -0.186 0.000 1.250 153 c CA 1.424 57.634 56.329 -0.199 0.000 1.786 153 c CB -1.255 41.158 42.510 -0.161 0.000 2.018 153 c HN 0.663 nan 8.230 nan 0.000 0.494 154 Q N 0.991 120.723 119.800 -0.114 0.000 2.172 154 Q HA -0.123 4.217 4.340 -0.001 0.000 0.200 154 Q C 1.546 177.476 176.000 -0.116 0.000 0.964 154 Q CA 2.026 57.750 55.803 -0.132 0.000 0.855 154 Q CB -0.381 28.270 28.738 -0.146 0.000 0.918 154 Q HN 0.728 nan 8.270 nan 0.000 0.444 155 D N -0.757 119.591 120.400 -0.087 0.000 2.077 155 D HA -0.109 4.530 4.640 -0.001 0.000 0.196 155 D C 1.649 177.899 176.300 -0.083 0.000 0.986 155 D CA 1.641 55.601 54.000 -0.068 0.000 0.829 155 D CB -0.065 40.712 40.800 -0.037 0.000 0.983 155 D HN 0.369 nan 8.370 nan 0.000 0.453 156 I N 0.727 121.228 120.570 -0.114 0.000 2.226 156 I HA -0.211 3.958 4.170 -0.001 0.000 0.245 156 I C 2.238 178.267 176.117 -0.146 0.000 1.100 156 I CA 1.053 62.276 61.300 -0.128 0.000 1.374 156 I CB -0.490 37.385 38.000 -0.207 0.000 1.057 156 I HN 0.034 nan 8.210 nan 0.000 0.413 157 A N 0.539 123.240 122.820 -0.198 0.000 2.277 157 A HA -0.097 4.222 4.320 -0.001 0.000 0.208 157 A C 1.111 178.636 177.584 -0.098 0.000 1.202 157 A CA 1.219 53.159 52.037 -0.162 0.000 0.762 157 A CB -0.603 18.294 19.000 -0.171 0.000 0.770 157 A HN 0.513 nan 8.150 nan 0.000 0.487 158 N N -1.159 117.491 118.700 -0.083 0.000 2.387 158 N HA 0.129 4.869 4.740 -0.001 0.000 0.259 158 N C 0.176 175.661 175.510 -0.041 0.000 1.369 158 N CA 0.062 53.076 53.050 -0.060 0.000 0.867 158 N CB 0.749 39.195 38.487 -0.069 0.000 1.341 158 N HN 0.527 nan 8.380 nan 0.000 0.495 159 K N -0.836 119.544 120.400 -0.032 0.000 2.450 159 K HA 0.378 4.697 4.320 -0.001 0.000 0.206 159 K C 0.983 177.584 176.600 0.002 0.000 1.148 159 K CA 0.218 56.497 56.287 -0.013 0.000 1.014 159 K CB 2.076 34.572 32.500 -0.007 0.000 0.966 159 K HN 0.123 nan 8.250 nan 0.000 0.566 160 G N 1.113 109.913 108.800 0.001 0.000 2.528 160 G HA2 0.363 4.323 3.960 -0.001 0.000 0.078 160 G HA3 0.363 4.323 3.960 -0.001 0.000 0.078 160 G C -1.035 173.876 174.900 0.020 0.000 1.008 160 G CA -0.056 45.055 45.100 0.019 0.000 1.309 160 G HN 0.307 nan 8.290 nan 0.000 0.564 161 A N -0.873 121.980 122.820 0.055 0.000 6.759 161 A HA 0.305 4.624 4.320 -0.001 0.000 0.308 161 A C 0.762 178.375 177.584 0.048 0.000 2.086 161 A CA 2.515 54.593 52.037 0.068 0.000 1.123 161 A CB -0.980 18.012 19.000 -0.014 0.000 1.078 161 A HN 2.512 nan 8.150 nan 0.000 0.457 162 K N -2.238 118.199 120.400 0.061 0.000 1.372 162 K HA 0.017 4.336 4.320 -0.001 0.000 0.094 162 K C -0.459 176.185 176.600 0.074 0.000 2.226 162 K CA 1.028 57.345 56.287 0.050 0.000 0.933 162 K CB -0.372 32.155 32.500 0.045 0.000 2.473 162 K HN 0.754 nan 8.250 nan 0.000 0.332 163 Q N 1.730 121.601 119.800 0.119 0.000 2.462 163 Q HA 0.246 4.585 4.340 -0.001 0.000 0.247 163 Q C -0.861 175.230 176.000 0.151 0.000 1.044 163 Q CA -0.026 55.862 55.803 0.143 0.000 0.803 163 Q CB 1.514 30.380 28.738 0.212 0.000 1.190 163 Q HN 0.348 nan 8.270 nan 0.000 0.507 164 S N 0.930 116.696 115.700 0.109 0.000 2.945 164 S HA 0.216 4.685 4.470 -0.001 0.000 0.344 164 S C 0.531 175.244 174.600 0.187 0.000 1.066 164 S CA 0.219 58.477 58.200 0.097 0.000 1.721 164 S CB -0.287 62.954 63.200 0.069 0.000 1.330 164 S HN 0.585 nan 8.310 nan 0.000 0.623 165 G N 1.928 110.874 108.800 0.243 0.000 3.166 165 G HA2 0.635 4.594 3.960 -0.001 0.000 0.267 165 G HA3 0.635 4.594 3.960 -0.001 0.000 0.267 165 G C -1.020 174.032 174.900 0.253 0.000 1.256 165 G CA -1.283 43.929 45.100 0.186 0.000 0.859 165 G HN 0.624 nan 8.290 nan 0.000 0.590 166 L N 0.450 121.653 121.223 -0.033 0.000 2.296 166 L HA 0.619 4.958 4.340 -0.001 0.000 0.286 166 L C -1.423 175.311 176.870 -0.227 0.000 1.023 166 L CA -0.812 54.038 54.840 0.017 0.000 0.812 166 L CB 1.258 43.293 42.059 -0.039 0.000 1.223 166 L HN 0.377 nan 8.230 nan 0.000 0.421 167 Y N 1.333 121.496 120.300 -0.230 0.000 2.492 167 Y HA 0.495 5.044 4.550 -0.001 0.000 0.346 167 Y C -0.367 175.401 175.900 -0.220 0.000 0.997 167 Y CA -1.698 56.243 58.100 -0.265 0.000 1.025 167 Y CB 1.224 39.567 38.460 -0.195 0.000 1.263 167 Y HN 0.242 nan 8.280 nan 0.000 0.454 168 F N 4.067 124.055 119.950 0.063 0.000 2.502 168 F HA 0.355 4.881 4.527 -0.001 0.000 0.371 168 F C 0.327 176.090 175.800 -0.062 0.000 1.083 168 F CA -1.021 56.957 58.000 -0.037 0.000 1.174 168 F CB -0.126 38.871 39.000 -0.005 0.000 1.096 168 F HN 0.308 nan 8.300 nan 0.000 0.545 169 I N 0.542 121.112 120.570 0.000 0.000 2.530 169 I HA 0.582 4.751 4.170 -0.001 0.000 0.297 169 I C -0.682 175.411 176.117 -0.041 0.000 1.011 169 I CA -1.026 60.239 61.300 -0.058 0.000 1.107 169 I CB 2.106 40.014 38.000 -0.153 0.000 1.285 169 I HN 0.497 nan 8.210 nan 0.000 0.436 170 K N 5.624 126.035 120.400 0.018 0.000 2.687 170 K HA 0.534 4.853 4.320 -0.001 0.000 0.197 170 K C -2.634 173.998 176.600 0.055 0.000 1.049 170 K CA -1.604 54.716 56.287 0.055 0.000 1.030 170 K CB 0.787 33.318 32.500 0.052 0.000 1.261 170 K HN 0.442 nan 8.250 nan 0.000 0.565 171 P HA -0.185 nan 4.420 nan 0.000 0.268 171 P C 0.655 177.978 177.300 0.038 0.000 1.171 171 P CA -0.068 63.060 63.100 0.047 0.000 0.761 171 P CB 0.474 32.205 31.700 0.052 0.000 0.786 172 L N 2.576 123.817 121.223 0.029 0.000 2.054 172 L HA -0.257 4.083 4.340 -0.001 0.000 0.240 172 L C 1.564 178.451 176.870 0.029 0.000 1.107 172 L CA 2.182 57.039 54.840 0.028 0.000 0.833 172 L CB -1.517 40.558 42.059 0.028 0.000 0.929 172 L HN 0.513 nan 8.230 nan 0.000 0.447 173 K N -0.691 119.723 120.400 0.023 0.000 2.997 173 K HA 0.618 4.937 4.320 -0.001 0.000 0.249 173 K C -0.124 176.499 176.600 0.038 0.000 1.284 173 K CA 0.070 56.375 56.287 0.030 0.000 1.245 173 K CB 0.318 32.833 32.500 0.026 0.000 1.670 173 K HN 0.204 nan 8.250 nan 0.000 0.385 174 A N 0.942 123.792 122.820 0.050 0.000 2.468 174 A HA 0.567 4.886 4.320 -0.001 0.000 0.270 174 A C -0.720 176.911 177.584 0.079 0.000 1.217 174 A CA -0.676 51.406 52.037 0.074 0.000 0.908 174 A CB 1.034 20.092 19.000 0.097 0.000 1.423 174 A HN 0.414 nan 8.150 nan 0.000 0.459 175 N N -1.802 116.958 118.700 0.101 0.000 3.539 175 N HA 0.246 4.986 4.740 -0.001 0.000 0.329 175 N C -1.068 174.501 175.510 0.098 0.000 1.510 175 N CA -0.471 52.631 53.050 0.087 0.000 0.654 175 N CB 0.263 38.799 38.487 0.081 0.000 2.690 175 N HN 0.498 nan 8.380 nan 0.000 0.567 176 Q N 1.641 121.494 119.800 0.089 0.000 2.549 176 Q HA -0.122 4.217 4.340 -0.001 0.000 0.347 176 Q C -0.388 175.692 176.000 0.134 0.000 1.081 176 Q CA 0.603 56.452 55.803 0.077 0.000 1.093 176 Q CB -0.501 28.283 28.738 0.076 0.000 1.067 176 Q HN 0.500 nan 8.270 nan 0.000 0.398 177 Q N 2.518 122.343 119.800 0.043 0.000 3.107 177 Q HA 0.141 4.481 4.340 -0.001 0.000 0.268 177 Q C -0.071 175.963 176.000 0.058 0.000 1.382 177 Q CA -0.322 55.505 55.803 0.039 0.000 0.927 177 Q CB -1.042 27.687 28.738 -0.015 0.000 1.755 177 Q HN 0.413 nan 8.270 nan 0.000 0.545 178 F N -0.100 119.892 119.950 0.070 0.000 2.646 178 F HA 0.181 4.707 4.527 -0.001 0.000 0.321 178 F C -0.370 175.582 175.800 0.252 0.000 1.241 178 F CA -1.196 56.875 58.000 0.119 0.000 1.365 178 F CB 0.241 39.295 39.000 0.090 0.000 1.143 178 F HN 0.256 nan 8.300 nan 0.000 0.601 179 L N 2.563 123.910 121.223 0.206 0.000 2.282 179 L HA 0.587 4.926 4.340 -0.001 0.000 0.288 179 L C -0.658 176.198 176.870 -0.023 0.000 1.033 179 L CA -0.751 54.141 54.840 0.086 0.000 0.807 179 L CB 1.257 43.439 42.059 0.206 0.000 1.209 179 L HN 0.744 nan 8.230 nan 0.000 0.423 180 V N 2.382 122.219 119.914 -0.128 0.000 2.667 180 V HA 0.460 4.579 4.120 -0.001 0.000 0.308 180 V C -0.933 175.231 176.094 0.117 0.000 1.048 180 V CA -0.820 61.485 62.300 0.008 0.000 0.928 180 V CB 1.431 33.193 31.823 -0.102 0.000 1.004 180 V HN 0.689 nan 8.190 nan 0.000 0.444 181 Y N 4.170 124.505 120.300 0.058 0.000 2.804 181 Y HA 0.613 5.162 4.550 -0.001 0.000 0.330 181 Y C 0.378 176.354 175.900 0.127 0.000 1.092 181 Y CA -1.390 56.743 58.100 0.055 0.000 1.315 181 Y CB -0.414 38.035 38.460 -0.019 0.000 1.188 181 Y HN 0.934 nan 8.280 nan 0.000 0.512 182 c N 3.118 121.619 118.600 -0.165 0.000 2.779 182 c HA 0.279 4.849 4.570 -0.001 0.000 0.334 182 c C 0.375 174.194 174.090 -0.453 0.000 1.406 182 c CA -0.288 55.875 56.329 -0.277 0.000 2.281 182 c CB 0.127 42.478 42.510 -0.265 0.000 2.437 182 c HN 0.850 nan 8.230 nan 0.000 0.748 183 E N 0.110 120.179 120.200 -0.218 0.000 2.640 183 E HA 0.413 4.762 4.350 -0.001 0.000 0.360 183 E C -1.405 175.232 176.600 0.063 0.000 1.014 183 E CA -0.106 56.208 56.400 -0.143 0.000 0.757 183 E CB 0.275 29.813 29.700 -0.270 0.000 1.565 183 E HN 0.581 nan 8.360 nan 0.000 0.381 184 I N 3.039 123.630 120.570 0.036 0.000 2.566 184 I HA 0.327 4.496 4.170 -0.001 0.000 0.303 184 I C 0.530 176.701 176.117 0.090 0.000 0.983 184 I CA -0.559 60.783 61.300 0.071 0.000 1.235 184 I CB 1.058 39.059 38.000 0.002 0.000 1.386 184 I HN 0.560 nan 8.210 nan 0.000 0.494 185 D N 2.395 122.859 120.400 0.107 0.000 2.509 185 D HA 0.338 4.978 4.640 -0.001 0.000 0.275 185 D C 0.956 177.283 176.300 0.045 0.000 1.189 185 D CA -0.431 53.624 54.000 0.091 0.000 1.098 185 D CB 0.201 41.083 40.800 0.136 0.000 1.177 185 D HN 0.531 nan 8.370 nan 0.000 0.599 186 G N -1.515 107.306 108.800 0.034 0.000 2.850 186 G HA2 -0.019 3.941 3.960 -0.001 0.000 0.211 186 G HA3 -0.019 3.941 3.960 -0.001 0.000 0.211 186 G C 1.352 176.254 174.900 0.004 0.000 1.124 186 G CA 0.460 45.570 45.100 0.017 0.000 0.769 186 G HN 0.387 nan 8.290 nan 0.000 0.535 187 S N 0.070 115.772 115.700 0.003 0.000 2.335 187 S HA 0.289 4.759 4.470 -0.001 0.000 0.216 187 S C 1.745 176.326 174.600 -0.033 0.000 1.032 187 S CA 2.100 60.289 58.200 -0.018 0.000 1.000 187 S CB -0.253 62.932 63.200 -0.025 0.000 0.928 187 S HN 1.174 nan 8.310 nan 0.000 0.434 188 G N 0.904 109.678 108.800 -0.042 0.000 3.034 188 G HA2 0.017 3.977 3.960 -0.001 0.000 0.222 188 G HA3 0.017 3.977 3.960 -0.001 0.000 0.222 188 G C -1.013 173.830 174.900 -0.095 0.000 0.980 188 G CA -0.610 44.454 45.100 -0.059 0.000 1.008 188 G HN 0.401 nan 8.290 nan 0.000 0.632 189 N N 0.616 119.251 118.700 -0.109 0.000 2.407 189 N HA 0.607 5.346 4.740 -0.001 0.000 0.277 189 N C 0.221 175.624 175.510 -0.177 0.000 0.995 189 N CA 0.180 53.111 53.050 -0.198 0.000 0.903 189 N CB 1.918 40.222 38.487 -0.305 0.000 1.218 189 N HN 0.350 nan 8.380 nan 0.000 0.487 190 G N 1.179 109.865 108.800 -0.190 0.000 2.404 190 G HA2 0.367 4.327 3.960 -0.001 0.000 0.316 190 G HA3 0.367 4.327 3.960 -0.001 0.000 0.316 190 G C -0.489 174.352 174.900 -0.100 0.000 1.074 190 G CA -0.503 44.525 45.100 -0.121 0.000 0.989 190 G HN 0.389 nan 8.290 nan 0.000 0.430 191 W N 0.784 122.010 121.300 -0.124 0.000 1.807 191 W HA 0.668 5.328 4.660 -0.001 0.000 0.493 191 W C 0.866 177.319 176.519 -0.109 0.000 2.080 191 W CA 0.180 57.468 57.345 -0.096 0.000 2.345 191 W CB 0.660 30.061 29.460 -0.097 0.000 1.717 191 W HN 0.604 nan 8.180 nan 0.000 0.777 192 T N -1.682 113.023 114.554 0.251 0.000 4.252 192 T HA 0.310 4.659 4.350 -0.001 0.000 0.395 192 T C -0.855 173.958 174.700 0.189 0.000 1.131 192 T CA -0.813 61.358 62.100 0.119 0.000 1.087 192 T CB -0.312 68.627 68.868 0.118 0.000 1.218 192 T HN 0.207 nan 8.240 nan 0.000 0.470 193 V N 4.517 124.529 119.914 0.162 0.000 3.857 193 V HA 0.552 4.671 4.120 -0.001 0.000 0.275 193 V C 1.302 177.555 176.094 0.264 0.000 0.992 193 V CA 1.043 63.450 62.300 0.178 0.000 0.998 193 V CB 0.283 32.224 31.823 0.196 0.000 1.234 193 V HN 1.107 nan 8.190 nan 0.000 0.438 194 F N -2.555 117.232 119.950 -0.271 0.000 3.250 194 F HA 0.443 4.969 4.527 -0.001 0.000 0.380 194 F C -0.316 175.019 175.800 -0.775 0.000 1.184 194 F CA -0.309 57.437 58.000 -0.424 0.000 0.890 194 F CB 0.207 39.014 39.000 -0.322 0.000 1.634 194 F HN 0.413 nan 8.300 nan 0.000 0.499 195 Q N 2.398 121.546 119.800 -1.085 0.000 2.518 195 Q HA 0.382 4.721 4.340 -0.001 0.000 0.254 195 Q C -2.200 173.458 176.000 -0.569 0.000 0.962 195 Q CA -0.172 55.154 55.803 -0.795 0.000 0.982 195 Q CB 2.585 31.023 28.738 -0.500 0.000 1.516 195 Q HN 0.551 nan 8.270 nan 0.000 0.426 196 K N 2.522 122.719 120.400 -0.338 0.000 2.532 196 K HA 0.697 5.017 4.320 -0.001 0.000 0.265 196 K C -1.313 175.280 176.600 -0.011 0.000 0.948 196 K CA -0.576 55.630 56.287 -0.135 0.000 0.842 196 K CB 1.500 33.994 32.500 -0.010 0.000 1.392 196 K HN 0.607 nan 8.250 nan 0.000 0.436 197 R N 3.135 123.640 120.500 0.008 0.000 2.651 197 R HA 0.404 4.743 4.340 -0.001 0.000 0.278 197 R C -0.657 175.747 176.300 0.174 0.000 1.010 197 R CA -0.618 55.544 56.100 0.104 0.000 0.896 197 R CB 1.512 31.855 30.300 0.071 0.000 1.211 197 R HN 0.550 nan 8.270 nan 0.000 0.456 198 L N 0.259 121.613 121.223 0.217 0.000 3.712 198 L HA 0.151 4.491 4.340 -0.001 0.000 0.357 198 L C 0.541 177.514 176.870 0.171 0.000 1.071 198 L CA 0.486 55.430 54.840 0.174 0.000 1.346 198 L CB 0.279 42.386 42.059 0.080 0.000 1.923 198 L HN 0.661 nan 8.230 nan 0.000 0.621 199 D N -1.997 118.271 120.400 -0.221 0.000 2.116 199 D HA 0.389 5.029 4.640 -0.001 0.000 0.347 199 D C 1.239 176.955 176.300 -0.973 0.000 1.045 199 D CA 0.681 54.468 54.000 -0.354 0.000 0.885 199 D CB 0.493 41.233 40.800 -0.099 0.000 1.654 199 D HN 0.070 nan 8.370 nan 0.000 0.533 200 G N 0.503 108.564 108.800 -1.231 0.000 2.309 200 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.183 200 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.183 200 G C 0.548 175.299 174.900 -0.249 0.000 1.063 200 G CA 0.292 44.932 45.100 -0.767 0.000 0.768 200 G HN 0.807 nan 8.290 nan 0.000 0.490 201 S N -1.650 113.961 115.700 -0.148 0.000 2.568 201 S HA 0.491 4.960 4.470 -0.001 0.000 0.232 201 S C 0.765 175.371 174.600 0.010 0.000 0.975 201 S CA 0.488 58.675 58.200 -0.022 0.000 0.949 201 S CB 1.000 64.224 63.200 0.040 0.000 0.829 201 S HN 0.970 nan 8.310 nan 0.000 0.479 202 V N 1.412 121.343 119.914 0.030 0.000 3.098 202 V HA 0.230 4.350 4.120 -0.001 0.000 0.416 202 V C -0.200 175.872 176.094 -0.036 0.000 1.449 202 V CA -0.452 61.816 62.300 -0.053 0.000 1.486 202 V CB -0.004 31.728 31.823 -0.152 0.000 1.277 202 V HN 0.494 nan 8.190 nan 0.000 0.623 203 D N 1.946 122.352 120.400 0.010 0.000 5.309 203 D HA -0.258 4.381 4.640 -0.001 0.000 0.182 203 D C -0.182 176.096 176.300 -0.035 0.000 1.247 203 D CA 0.653 54.652 54.000 -0.002 0.000 0.736 203 D CB -0.614 40.122 40.800 -0.107 0.000 1.212 203 D HN 0.351 nan 8.370 nan 0.000 0.637 204 F N 2.305 122.269 119.950 0.023 0.000 2.504 204 F HA 0.117 4.644 4.527 -0.001 0.000 0.365 204 F C 1.827 177.602 175.800 -0.042 0.000 1.140 204 F CA 0.508 58.563 58.000 0.092 0.000 1.077 204 F CB 0.351 39.547 39.000 0.327 0.000 1.106 204 F HN 0.287 nan 8.300 nan 0.000 0.578 205 K N 2.198 122.498 120.400 -0.167 0.000 3.361 205 K HA 0.041 4.360 4.320 -0.001 0.000 0.150 205 K C -0.695 175.690 176.600 -0.358 0.000 0.968 205 K CA -0.360 55.851 56.287 -0.126 0.000 0.987 205 K CB 0.160 32.563 32.500 -0.161 0.000 0.646 205 K HN 0.153 nan 8.250 nan 0.000 0.392 206 K N 1.274 121.315 120.400 -0.598 0.000 2.118 206 K HA 0.168 4.488 4.320 -0.001 0.000 0.264 206 K C 0.160 176.629 176.600 -0.219 0.000 1.000 206 K CA -0.528 55.351 56.287 -0.680 0.000 0.929 206 K CB 0.667 32.364 32.500 -1.340 0.000 1.021 206 K HN 0.421 nan 8.250 nan 0.000 0.463 207 N N 0.614 119.228 118.700 -0.142 0.000 2.444 207 N HA -0.072 4.668 4.740 -0.001 0.000 0.255 207 N C 1.202 176.892 175.510 0.298 0.000 1.255 207 N CA -0.536 52.592 53.050 0.130 0.000 0.933 207 N CB 0.426 38.993 38.487 0.133 0.000 1.143 207 N HN 0.714 nan 8.380 nan 0.000 0.453 208 W N 2.017 123.464 121.300 0.246 0.000 2.300 208 W HA -0.383 4.277 4.660 -0.001 0.000 0.346 208 W C 1.015 177.713 176.519 0.299 0.000 1.405 208 W CA 1.843 59.366 57.345 0.298 0.000 1.281 208 W CB -0.723 28.872 29.460 0.225 0.000 1.097 208 W HN 0.610 nan 8.180 nan 0.000 0.470 209 I N 1.667 122.463 120.570 0.377 0.000 2.874 209 I HA -0.319 3.850 4.170 -0.001 0.000 0.271 209 I C 2.400 178.577 176.117 0.100 0.000 1.263 209 I CA 1.704 63.131 61.300 0.212 0.000 1.443 209 I CB -1.001 37.167 38.000 0.281 0.000 1.100 209 I HN 0.260 nan 8.210 nan 0.000 0.480 210 Q N -1.816 118.040 119.800 0.094 0.000 2.394 210 Q HA 0.024 4.364 4.340 -0.001 0.000 0.218 210 Q C 1.713 177.828 176.000 0.191 0.000 0.907 210 Q CA 0.610 56.458 55.803 0.076 0.000 0.919 210 Q CB -0.052 28.630 28.738 -0.094 0.000 1.051 210 Q HN 0.449 nan 8.270 nan 0.000 0.538 211 Y N 1.689 122.089 120.300 0.167 0.000 2.516 211 Y HA -0.043 4.506 4.550 -0.001 0.000 0.291 211 Y C 2.296 178.226 175.900 0.050 0.000 1.131 211 Y CA 0.851 59.054 58.100 0.171 0.000 1.281 211 Y CB 0.241 38.785 38.460 0.140 0.000 1.013 211 Y HN -0.021 nan 8.280 nan 0.000 0.554 212 K N 0.221 120.606 120.400 -0.025 0.000 2.029 212 K HA -0.098 4.221 4.320 -0.001 0.000 0.205 212 K C 1.380 177.943 176.600 -0.062 0.000 1.042 212 K CA 1.261 57.439 56.287 -0.181 0.000 0.949 212 K CB 0.047 32.435 32.500 -0.188 0.000 0.740 212 K HN 0.084 nan 8.250 nan 0.000 0.442 213 E N 0.606 120.809 120.200 0.005 0.000 2.511 213 E HA 0.050 4.400 4.350 -0.001 0.000 0.196 213 E C 0.587 177.200 176.600 0.022 0.000 1.066 213 E CA 0.663 57.064 56.400 0.001 0.000 0.871 213 E CB 0.057 29.778 29.700 0.035 0.000 0.863 213 E HN 0.580 nan 8.360 nan 0.000 0.520 214 G N 1.409 110.276 108.800 0.111 0.000 2.787 214 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.685 214 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.685 214 G C -0.361 174.626 174.900 0.145 0.000 1.437 214 G CA -0.219 44.961 45.100 0.135 0.000 0.872 214 G HN 0.217 nan 8.290 nan 0.000 0.566 215 F N -1.350 118.622 119.950 0.035 0.000 2.869 215 F HA 0.932 5.458 4.527 -0.001 0.000 0.325 215 F C 1.144 176.862 175.800 -0.138 0.000 1.184 215 F CA 0.119 58.054 58.000 -0.108 0.000 0.951 215 F CB 0.763 39.606 39.000 -0.262 0.000 1.421 215 F HN 2.420 nan 8.300 nan 0.000 0.501 216 G N 0.862 109.723 108.800 0.102 0.000 2.554 216 G HA2 0.278 4.238 3.960 -0.001 0.000 0.253 216 G HA3 0.278 4.238 3.960 -0.001 0.000 0.253 216 G C -1.204 173.570 174.900 -0.209 0.000 1.172 216 G CA 0.663 45.635 45.100 -0.215 0.000 0.950 216 G HN 2.441 nan 8.290 nan 0.000 0.557 217 H N -1.808 117.277 119.070 0.026 0.000 3.139 217 H HA 0.678 5.233 4.556 -0.001 0.000 0.325 217 H C 0.244 175.469 175.328 -0.172 0.000 1.146 217 H CA -0.411 55.609 56.048 -0.048 0.000 1.351 217 H CB -0.359 29.381 29.762 -0.036 0.000 2.005 217 H HN 0.634 nan 8.280 nan 0.000 0.517 218 L N 1.387 122.526 121.223 -0.140 0.000 2.522 218 L HA 0.456 4.796 4.340 -0.001 0.000 0.157 218 L C 0.423 177.123 176.870 -0.284 0.000 1.397 218 L CA 0.608 55.171 54.840 -0.461 0.000 2.938 218 L CB -0.412 41.419 42.059 -0.381 0.000 2.913 218 L HN 1.084 nan 8.230 nan 0.000 0.949 219 S N -2.810 112.726 115.700 -0.273 0.000 2.608 219 S HA 0.040 4.509 4.470 -0.001 0.000 0.278 219 S C -2.616 171.868 174.600 -0.194 0.000 0.858 219 S CA -0.500 57.563 58.200 -0.229 0.000 1.162 219 S CB -0.027 63.020 63.200 -0.255 0.000 1.452 219 S HN 0.285 nan 8.310 nan 0.000 0.446 220 P HA 0.009 nan 4.420 nan 0.000 0.211 220 P C 1.816 179.102 177.300 -0.023 0.000 1.188 220 P CA 2.886 65.953 63.100 -0.056 0.000 0.904 220 P CB -0.866 30.802 31.700 -0.052 0.000 0.765 221 T N -2.579 111.944 114.554 -0.052 0.000 2.453 221 T HA 0.051 4.400 4.350 -0.001 0.000 0.243 221 T C 1.882 176.538 174.700 -0.073 0.000 1.254 221 T CA 2.208 64.301 62.100 -0.012 0.000 1.327 221 T CB -1.292 67.559 68.868 -0.030 0.000 0.885 221 T HN 0.295 nan 8.240 nan 0.000 0.391 222 G N 0.187 108.861 108.800 -0.210 0.000 4.120 222 G HA2 0.147 4.106 3.960 -0.001 0.000 0.209 222 G HA3 0.147 4.106 3.960 -0.001 0.000 0.209 222 G C 0.519 175.279 174.900 -0.233 0.000 1.430 222 G CA 0.294 45.159 45.100 -0.392 0.000 0.975 222 G HN 1.055 nan 8.290 nan 0.000 0.525 223 T N 0.553 115.053 114.554 -0.090 0.000 2.642 223 T HA 0.384 4.734 4.350 -0.001 0.000 0.258 223 T C 0.069 174.755 174.700 -0.023 0.000 1.022 223 T CA 1.308 63.391 62.100 -0.030 0.000 1.266 223 T CB 0.253 69.112 68.868 -0.015 0.000 0.987 223 T HN 1.239 nan 8.240 nan 0.000 0.518 224 T N 2.573 117.162 114.554 0.058 0.000 4.033 224 T HA 0.090 4.440 4.350 -0.001 0.000 0.253 224 T C -0.629 174.271 174.700 0.333 0.000 0.614 224 T CA -0.687 61.516 62.100 0.171 0.000 0.886 224 T CB -0.037 68.872 68.868 0.067 0.000 1.286 224 T HN 0.782 nan 8.240 nan 0.000 0.479 225 E N 3.201 123.590 120.200 0.316 0.000 2.765 225 E HA 0.383 4.732 4.350 -0.001 0.000 0.256 225 E C -0.118 176.773 176.600 0.485 0.000 0.935 225 E CA 0.755 57.401 56.400 0.409 0.000 0.954 225 E CB 0.156 30.137 29.700 0.469 0.000 0.908 225 E HN 0.543 nan 8.360 nan 0.000 0.500 226 F N 1.591 121.746 119.950 0.342 0.000 2.678 226 F HA 0.447 4.974 4.527 -0.001 0.000 0.308 226 F C -1.991 173.915 175.800 0.176 0.000 1.118 226 F CA -1.178 56.879 58.000 0.095 0.000 0.959 226 F CB 1.211 40.232 39.000 0.035 0.000 1.305 226 F HN 0.458 nan 8.300 nan 0.000 0.443 227 W N 7.521 128.655 121.300 -0.276 0.000 2.443 227 W HA 0.299 4.958 4.660 -0.001 0.000 0.303 227 W C -0.017 176.421 176.519 -0.136 0.000 0.991 227 W CA -0.902 56.228 57.345 -0.359 0.000 1.522 227 W CB 1.774 30.727 29.460 -0.845 0.000 1.315 227 W HN 0.914 nan 8.180 nan 0.000 0.419 228 L N 5.214 126.288 121.223 -0.249 0.000 2.270 228 L HA 0.033 4.373 4.340 -0.001 0.000 0.217 228 L C 0.893 177.628 176.870 -0.224 0.000 1.107 228 L CA 2.601 57.465 54.840 0.041 0.000 0.772 228 L CB -0.834 41.356 42.059 0.218 0.000 0.902 228 L HN 0.655 nan 8.230 nan 0.000 0.439 229 G N -0.662 107.779 108.800 -0.598 0.000 3.322 229 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.686 229 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.686 229 G C 0.439 175.182 174.900 -0.262 0.000 1.015 229 G CA 0.047 45.033 45.100 -0.191 0.000 0.826 229 G HN 0.525 nan 8.290 nan 0.000 0.538 230 N N 0.616 119.184 118.700 -0.219 0.000 2.139 230 N HA -0.333 4.406 4.740 -0.001 0.000 0.199 230 N C 1.939 177.145 175.510 -0.508 0.000 1.003 230 N CA 1.887 54.565 53.050 -0.621 0.000 0.892 230 N CB -0.072 37.455 38.487 -1.601 0.000 1.039 230 N HN 0.747 nan 8.380 nan 0.000 0.461 231 E N 1.833 121.812 120.200 -0.367 0.000 2.013 231 E HA -0.202 4.147 4.350 -0.001 0.000 0.202 231 E C 1.639 178.194 176.600 -0.075 0.000 1.018 231 E CA 1.712 58.069 56.400 -0.071 0.000 0.834 231 E CB -0.211 29.465 29.700 -0.040 0.000 0.770 231 E HN 0.185 nan 8.360 nan 0.000 0.459 232 K N -0.231 120.017 120.400 -0.252 0.000 2.152 232 K HA -0.056 4.263 4.320 -0.001 0.000 0.206 232 K C 2.192 178.690 176.600 -0.170 0.000 1.048 232 K CA 1.518 57.558 56.287 -0.411 0.000 0.933 232 K CB -0.293 31.596 32.500 -1.018 0.000 0.721 232 K HN 0.275 nan 8.250 nan 0.000 0.447 233 I N 0.076 120.558 120.570 -0.147 0.000 2.567 233 I HA -0.261 3.908 4.170 -0.001 0.000 0.257 233 I C 2.222 178.334 176.117 -0.009 0.000 1.184 233 I CA 0.966 62.211 61.300 -0.092 0.000 1.451 233 I CB -0.314 37.608 38.000 -0.130 0.000 1.089 233 I HN 0.293 nan 8.210 nan 0.000 0.441 234 H N 2.013 121.064 119.070 -0.032 0.000 2.266 234 H HA -0.105 4.450 4.556 -0.001 0.000 0.309 234 H C 1.942 177.269 175.328 -0.001 0.000 1.054 234 H CA 1.675 57.746 56.048 0.037 0.000 1.328 234 H CB -0.388 29.456 29.762 0.135 0.000 1.407 234 H HN 0.060 nan 8.280 nan 0.000 0.508 235 L N 1.140 122.219 121.223 -0.240 0.000 2.351 235 L HA -0.100 4.239 4.340 -0.001 0.000 0.220 235 L C 1.758 178.514 176.870 -0.190 0.000 1.127 235 L CA 1.649 56.331 54.840 -0.262 0.000 0.786 235 L CB -1.231 40.820 42.059 -0.014 0.000 0.914 235 L HN 0.619 nan 8.230 nan 0.000 0.443 236 I N -5.088 115.386 120.570 -0.160 0.000 3.731 236 I HA 0.390 4.560 4.170 -0.001 0.000 0.341 236 I C 0.940 176.768 176.117 -0.482 0.000 1.532 236 I CA 0.122 61.296 61.300 -0.211 0.000 1.163 236 I CB 0.267 38.253 38.000 -0.023 0.000 1.339 236 I HN 0.075 nan 8.210 nan 0.000 0.449 237 S N 0.599 116.023 115.700 -0.461 0.000 2.760 237 S HA 0.098 4.567 4.470 -0.001 0.000 0.263 237 S C 0.941 175.379 174.600 -0.270 0.000 1.007 237 S CA 0.550 58.476 58.200 -0.456 0.000 1.358 237 S CB 0.264 63.387 63.200 -0.129 0.000 1.228 237 S HN 0.688 nan 8.310 nan 0.000 0.684 238 T N -0.000 114.387 114.554 -0.279 0.000 3.641 238 T HA 0.321 4.670 4.350 -0.001 0.000 0.313 238 T C -0.602 174.035 174.700 -0.104 0.000 0.952 238 T CA -0.392 61.617 62.100 -0.152 0.000 1.004 238 T CB -0.012 68.743 68.868 -0.187 0.000 1.209 238 T HN 0.159 nan 8.240 nan 0.000 0.493 239 Q N 1.700 121.447 119.800 -0.089 0.000 2.300 239 Q HA 0.536 4.876 4.340 -0.001 0.000 0.262 239 Q C 0.985 177.005 176.000 0.033 0.000 1.109 239 Q CA 0.490 56.279 55.803 -0.023 0.000 0.905 239 Q CB 0.851 29.588 28.738 -0.001 0.000 1.280 239 Q HN 0.419 nan 8.270 nan 0.000 0.426 240 S N 2.588 118.304 115.700 0.026 0.000 3.011 240 S HA -0.326 4.143 4.470 -0.001 0.000 0.278 240 S C 0.360 174.991 174.600 0.051 0.000 1.300 240 S CA 1.146 59.370 58.200 0.039 0.000 1.248 240 S CB -1.331 61.894 63.200 0.042 0.000 1.517 240 S HN 2.030 nan 8.310 nan 0.000 0.685 241 A N -1.091 121.766 122.820 0.062 0.000 2.026 241 A HA -0.050 4.270 4.320 -0.001 0.000 0.259 241 A C -0.292 177.353 177.584 0.103 0.000 1.374 241 A CA 1.168 53.254 52.037 0.082 0.000 0.717 241 A CB -2.038 16.997 19.000 0.059 0.000 1.187 241 A HN 1.289 nan 8.150 nan 0.000 0.296 242 I N 3.467 124.130 120.570 0.155 0.000 2.466 242 I HA 0.467 4.636 4.170 -0.001 0.000 0.289 242 I C -1.867 174.341 176.117 0.153 0.000 1.026 242 I CA -2.110 59.261 61.300 0.119 0.000 1.078 242 I CB 1.847 39.892 38.000 0.075 0.000 1.249 242 I HN 0.379 nan 8.210 nan 0.000 0.429 243 P HA -0.165 nan 4.420 nan 0.000 0.247 243 P C -1.026 176.293 177.300 0.032 0.000 1.115 243 P CA 0.958 64.123 63.100 0.108 0.000 0.799 243 P CB -0.055 31.750 31.700 0.175 0.000 0.721 244 Y N 2.607 122.944 120.300 0.060 0.000 2.612 244 Y HA 0.683 5.232 4.550 -0.001 0.000 0.334 244 Y C 0.817 176.755 175.900 0.063 0.000 1.227 244 Y CA -0.312 57.824 58.100 0.059 0.000 1.356 244 Y CB 1.380 39.874 38.460 0.057 0.000 1.534 244 Y HN 0.554 nan 8.280 nan 0.000 0.576 245 A N 0.670 123.611 122.820 0.201 0.000 2.583 245 A HA 0.512 4.831 4.320 -0.001 0.000 0.298 245 A C -2.370 175.225 177.584 0.019 0.000 1.055 245 A CA -0.636 51.489 52.037 0.146 0.000 0.714 245 A CB 0.726 19.782 19.000 0.092 0.000 1.277 245 A HN 0.616 nan 8.150 nan 0.000 0.406 246 L N 0.912 122.170 121.223 0.060 0.000 2.325 246 L HA 0.893 5.233 4.340 -0.001 0.000 0.279 246 L C 0.233 177.219 176.870 0.193 0.000 1.054 246 L CA -0.155 54.675 54.840 -0.016 0.000 0.804 246 L CB 1.296 43.386 42.059 0.052 0.000 1.200 246 L HN 0.719 nan 8.230 nan 0.000 0.436 247 R N 3.837 124.458 120.500 0.202 0.000 2.564 247 R HA 0.420 4.759 4.340 -0.001 0.000 0.282 247 R C -1.347 174.961 176.300 0.014 0.000 1.573 247 R CA -0.519 55.658 56.100 0.128 0.000 1.588 247 R CB 0.604 31.043 30.300 0.231 0.000 1.154 247 R HN 0.645 nan 8.270 nan 0.000 0.606 248 V N 3.633 123.548 119.914 0.001 0.000 2.529 248 V HA -0.084 4.035 4.120 -0.001 0.000 0.249 248 V C 0.766 176.690 176.094 -0.284 0.000 1.021 248 V CA 0.920 63.141 62.300 -0.133 0.000 1.203 248 V CB -0.415 31.265 31.823 -0.239 0.000 1.136 248 V HN 0.625 nan 8.190 nan 0.000 0.474 249 E N 3.243 123.298 120.200 -0.243 0.000 2.373 249 E HA 0.490 4.840 4.350 -0.001 0.000 0.263 249 E C -0.482 175.937 176.600 -0.303 0.000 1.073 249 E CA -0.536 55.697 56.400 -0.277 0.000 0.894 249 E CB 1.158 30.707 29.700 -0.251 0.000 1.008 249 E HN 0.420 nan 8.360 nan 0.000 0.420 250 L N 2.016 123.049 121.223 -0.317 0.000 2.579 250 L HA 0.546 4.885 4.340 -0.001 0.000 0.242 250 L C -1.613 175.195 176.870 -0.104 0.000 1.115 250 L CA -0.423 54.265 54.840 -0.253 0.000 1.066 250 L CB 1.779 43.580 42.059 -0.430 0.000 1.588 250 L HN 0.780 nan 8.230 nan 0.000 0.391 251 E N 0.017 120.278 120.200 0.102 0.000 2.857 251 E HA 0.203 4.552 4.350 -0.001 0.000 0.309 251 E C -2.123 174.576 176.600 0.164 0.000 1.113 251 E CA -0.550 55.957 56.400 0.178 0.000 0.906 251 E CB 0.806 30.501 29.700 -0.008 0.000 1.191 251 E HN 0.630 nan 8.360 nan 0.000 0.449 252 D N 1.932 122.409 120.400 0.128 0.000 2.423 252 D HA 0.089 4.729 4.640 -0.001 0.000 0.255 252 D C 0.092 176.391 176.300 -0.001 0.000 1.174 252 D CA -0.418 53.565 54.000 -0.028 0.000 1.008 252 D CB 0.384 41.071 40.800 -0.189 0.000 1.101 252 D HN 0.540 nan 8.370 nan 0.000 0.516 253 W N -0.246 121.141 121.300 0.146 0.000 3.310 253 W HA 0.205 4.864 4.660 -0.001 0.000 0.395 253 W C 0.311 176.860 176.519 0.051 0.000 1.059 253 W CA -0.428 56.943 57.345 0.042 0.000 1.845 253 W CB -0.343 29.065 29.460 -0.087 0.000 0.908 253 W HN 0.184 nan 8.180 nan 0.000 0.798 254 N N -0.564 118.257 118.700 0.203 0.000 2.297 254 N HA 0.101 4.840 4.740 -0.001 0.000 0.244 254 N C 0.822 176.384 175.510 0.087 0.000 1.412 254 N CA 0.723 53.857 53.050 0.140 0.000 0.837 254 N CB 0.781 39.343 38.487 0.125 0.000 1.336 254 N HN 0.265 nan 8.380 nan 0.000 0.508 255 G N 1.578 110.422 108.800 0.073 0.000 4.686 255 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.235 255 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.235 255 G C 0.049 174.989 174.900 0.066 0.000 1.589 255 G CA -0.486 44.648 45.100 0.057 0.000 1.172 255 G HN 0.298 nan 8.290 nan 0.000 0.660 256 R N 2.892 123.443 120.500 0.085 0.000 2.488 256 R HA 0.366 4.706 4.340 -0.001 0.000 0.317 256 R C 0.895 177.329 176.300 0.222 0.000 0.941 256 R CA 1.068 57.245 56.100 0.128 0.000 1.076 256 R CB 0.071 30.457 30.300 0.143 0.000 0.917 256 R HN 0.706 nan 8.270 nan 0.000 0.407 257 T N -0.471 114.160 114.554 0.129 0.000 2.943 257 T HA 0.450 4.800 4.350 -0.001 0.000 0.284 257 T C 0.522 175.178 174.700 -0.074 0.000 1.015 257 T CA -0.783 61.357 62.100 0.066 0.000 1.042 257 T CB 1.981 70.828 68.868 -0.035 0.000 1.055 257 T HN 0.356 nan 8.240 nan 0.000 0.500 258 S N 0.445 115.924 115.700 -0.368 0.000 4.337 258 S HA 0.844 5.313 4.470 -0.001 0.000 0.207 258 S C 0.181 174.530 174.600 -0.418 0.000 1.031 258 S CA -0.162 57.707 58.200 -0.552 0.000 1.792 258 S CB 0.593 63.047 63.200 -1.242 0.000 0.767 258 S HN 1.309 nan 8.310 nan 0.000 0.736 259 T N -0.657 113.603 114.554 -0.490 0.000 3.109 259 T HA 0.421 4.770 4.350 -0.001 0.000 0.352 259 T C -2.384 172.138 174.700 -0.298 0.000 1.779 259 T CA -0.105 61.790 62.100 -0.342 0.000 1.022 259 T CB -0.529 68.204 68.868 -0.226 0.000 1.911 259 T HN 1.276 nan 8.240 nan 0.000 0.528 260 A N 3.216 125.906 122.820 -0.217 0.000 2.513 260 A HA 0.706 5.025 4.320 -0.001 0.000 0.296 260 A C -1.305 176.191 177.584 -0.146 0.000 1.052 260 A CA -0.699 51.264 52.037 -0.122 0.000 0.714 260 A CB 1.480 20.477 19.000 -0.004 0.000 1.279 260 A HN 0.769 nan 8.150 nan 0.000 0.397 261 D N -0.042 120.192 120.400 -0.275 0.000 2.487 261 D HA 0.837 5.477 4.640 -0.001 0.000 0.262 261 D C -0.983 174.969 176.300 -0.580 0.000 1.130 261 D CA 0.319 54.172 54.000 -0.246 0.000 1.038 261 D CB 0.570 41.282 40.800 -0.146 0.000 1.142 261 D HN 0.418 nan 8.370 nan 0.000 0.575 262 Y N -1.110 119.157 120.300 -0.055 0.000 2.677 262 Y HA 0.542 5.091 4.550 -0.001 0.000 0.334 262 Y C -0.719 174.965 175.900 -0.359 0.000 1.196 262 Y CA -1.413 56.572 58.100 -0.193 0.000 1.059 262 Y CB 1.379 39.796 38.460 -0.072 0.000 1.315 262 Y HN 0.417 nan 8.280 nan 0.000 0.455 263 A N 1.469 124.084 122.820 -0.343 0.000 2.306 263 A HA 0.646 4.965 4.320 -0.001 0.000 0.314 263 A C -0.070 177.382 177.584 -0.220 0.000 1.164 263 A CA -0.657 51.018 52.037 -0.603 0.000 0.822 263 A CB 0.124 18.571 19.000 -0.922 0.000 1.130 263 A HN 0.893 nan 8.150 nan 0.000 0.496 264 M N 0.899 120.342 119.600 -0.262 0.000 2.322 264 M HA -0.203 4.277 4.480 -0.001 0.000 0.197 264 M C 0.073 176.434 176.300 0.102 0.000 0.385 264 M CA 0.471 55.755 55.300 -0.027 0.000 0.418 264 M CB -2.501 30.092 32.600 -0.012 0.000 1.388 264 M HN 0.678 nan 8.290 nan 0.000 0.887 265 F N 1.075 121.021 119.950 -0.006 0.000 2.505 265 F HA 0.018 4.545 4.527 -0.001 0.000 0.370 265 F C 0.831 176.634 175.800 0.005 0.000 1.009 265 F CA 1.393 59.407 58.000 0.024 0.000 1.244 265 F CB 0.307 39.330 39.000 0.039 0.000 0.925 265 F HN 0.289 nan 8.300 nan 0.000 0.590 266 K N 4.463 124.643 120.400 -0.368 0.000 2.579 266 K HA 0.417 4.736 4.320 -0.001 0.000 0.257 266 K C -2.025 174.408 176.600 -0.278 0.000 0.950 266 K CA -0.744 55.459 56.287 -0.140 0.000 0.862 266 K CB 1.533 34.005 32.500 -0.046 0.000 1.317 266 K HN 0.393 nan 8.250 nan 0.000 0.436 267 V N 3.122 123.012 119.914 -0.040 0.000 2.370 267 V HA 0.428 4.548 4.120 -0.001 0.000 0.279 267 V C 0.814 177.057 176.094 0.248 0.000 1.029 267 V CA -0.396 61.961 62.300 0.096 0.000 0.870 267 V CB 1.249 33.236 31.823 0.273 0.000 0.984 267 V HN 0.883 nan 8.190 nan 0.000 0.451 268 G N 6.975 115.883 108.800 0.180 0.000 2.554 268 G HA2 0.292 4.251 3.960 -0.001 0.000 0.238 268 G HA3 0.292 4.251 3.960 -0.001 0.000 0.238 268 G C -2.320 172.612 174.900 0.053 0.000 1.259 268 G CA -0.713 44.466 45.100 0.132 0.000 0.843 268 G HN 0.561 nan 8.290 nan 0.000 0.582 269 P HA 0.005 nan 4.420 nan 0.000 0.266 269 P C 0.688 177.756 177.300 -0.387 0.000 1.195 269 P CA -0.041 62.743 63.100 -0.526 0.000 0.768 269 P CB 1.156 32.565 31.700 -0.485 0.000 0.838 270 E N 2.654 122.559 120.200 -0.492 0.000 2.236 270 E HA -0.323 4.027 4.350 -0.001 0.000 0.205 270 E C 1.641 178.107 176.600 -0.222 0.000 1.028 270 E CA 1.755 57.819 56.400 -0.561 0.000 0.827 270 E CB -0.293 29.337 29.700 -0.116 0.000 0.735 270 E HN 0.532 nan 8.360 nan 0.000 0.470 271 A N 1.581 124.309 122.820 -0.154 0.000 1.908 271 A HA -0.327 3.992 4.320 -0.001 0.000 0.211 271 A C 2.016 179.550 177.584 -0.084 0.000 1.225 271 A CA 2.211 54.196 52.037 -0.086 0.000 0.689 271 A CB -1.377 17.581 19.000 -0.069 0.000 0.843 271 A HN 0.499 nan 8.150 nan 0.000 0.472 272 D N -2.483 117.872 120.400 -0.076 0.000 2.280 272 D HA -0.140 4.499 4.640 -0.001 0.000 0.206 272 D C 0.927 177.206 176.300 -0.036 0.000 0.988 272 D CA 1.789 55.762 54.000 -0.046 0.000 0.886 272 D CB 0.100 40.881 40.800 -0.031 0.000 0.914 272 D HN 0.358 nan 8.370 nan 0.000 0.473 273 K N -3.112 117.232 120.400 -0.093 0.000 8.070 273 K HA -0.160 4.159 4.320 -0.001 0.000 0.204 273 K C -0.589 175.845 176.600 -0.276 0.000 1.601 273 K CA 0.333 56.581 56.287 -0.064 0.000 0.928 273 K CB -1.505 31.067 32.500 0.120 0.000 0.390 273 K HN 0.070 nan 8.250 nan 0.000 0.419 274 Y N 1.511 122.019 120.300 0.347 0.000 2.707 274 Y HA 0.293 4.842 4.550 -0.001 0.000 0.249 274 Y C 0.648 176.860 175.900 0.521 0.000 1.166 274 Y CA -0.263 58.036 58.100 0.331 0.000 1.184 274 Y CB 0.524 39.096 38.460 0.187 0.000 1.240 274 Y HN 0.215 nan 8.280 nan 0.000 0.547 275 R N 3.067 123.827 120.500 0.433 0.000 2.526 275 R HA -0.026 4.313 4.340 -0.001 0.000 0.319 275 R C -0.209 176.103 176.300 0.020 0.000 0.888 275 R CA 0.147 56.389 56.100 0.237 0.000 1.127 275 R CB -0.192 30.157 30.300 0.082 0.000 0.888 275 R HN 0.474 nan 8.270 nan 0.000 0.410 276 L N 3.010 124.033 121.223 -0.333 0.000 2.331 276 L HA 0.379 4.718 4.340 -0.001 0.000 0.278 276 L C -0.085 176.430 176.870 -0.591 0.000 1.106 276 L CA -0.534 53.917 54.840 -0.648 0.000 0.824 276 L CB 1.494 42.772 42.059 -1.303 0.000 1.142 276 L HN 0.629 nan 8.230 nan 0.000 0.443 277 T N 0.945 115.192 114.554 -0.512 0.000 3.060 277 T HA 0.433 4.783 4.350 -0.001 0.000 0.367 277 T C -0.533 173.957 174.700 -0.351 0.000 1.229 277 T CA -0.577 61.274 62.100 -0.416 0.000 1.104 277 T CB 0.005 68.731 68.868 -0.238 0.000 1.083 277 T HN 0.623 nan 8.240 nan 0.000 0.524 278 Y N 1.910 122.015 120.300 -0.325 0.000 2.387 278 Y HA 0.854 5.403 4.550 -0.001 0.000 0.330 278 Y C 0.890 176.731 175.900 -0.098 0.000 1.133 278 Y CA -1.631 56.338 58.100 -0.218 0.000 1.152 278 Y CB 0.871 39.184 38.460 -0.245 0.000 1.215 278 Y HN 0.461 nan 8.280 nan 0.000 0.466 279 A N 3.413 126.355 122.820 0.202 0.000 1.835 279 A HA 0.176 4.496 4.320 -0.001 0.000 0.213 279 A C -0.071 177.788 177.584 0.459 0.000 1.210 279 A CA 1.699 53.877 52.037 0.236 0.000 0.605 279 A CB -0.838 18.300 19.000 0.230 0.000 0.860 279 A HN 0.951 nan 8.150 nan 0.000 0.447 280 Y N -4.827 115.694 120.300 0.367 0.000 2.669 280 Y HA 0.706 5.255 4.550 -0.001 0.000 0.335 280 Y C -0.691 175.438 175.900 0.382 0.000 1.116 280 Y CA -2.666 55.655 58.100 0.368 0.000 1.081 280 Y CB 0.314 38.899 38.460 0.209 0.000 1.297 280 Y HN 0.151 nan 8.280 nan 0.000 0.484 281 F N 1.826 121.937 119.950 0.268 0.000 2.389 281 F HA 0.686 5.213 4.527 -0.001 0.000 0.337 281 F C -0.056 175.764 175.800 0.033 0.000 1.112 281 F CA -1.502 56.458 58.000 -0.067 0.000 1.192 281 F CB 1.346 40.359 39.000 0.022 0.000 1.185 281 F HN 0.758 nan 8.300 nan 0.000 0.552 282 A N 4.140 126.658 122.820 -0.504 0.000 3.308 282 A HA 0.635 4.954 4.320 -0.001 0.000 0.275 282 A C 0.318 177.568 177.584 -0.558 0.000 0.950 282 A CA 0.208 52.048 52.037 -0.327 0.000 0.987 282 A CB -0.592 18.375 19.000 -0.055 0.000 1.146 282 A HN 1.843 nan 8.150 nan 0.000 0.488 283 G N -0.088 108.150 108.800 -0.937 0.000 2.466 283 G HA2 0.497 4.456 3.960 -0.001 0.000 0.218 283 G HA3 0.497 4.456 3.960 -0.001 0.000 0.218 283 G C 0.997 175.494 174.900 -0.672 0.000 1.237 283 G CA 0.446 45.153 45.100 -0.656 0.000 0.954 283 G HN 2.622 nan 8.290 nan 0.000 0.580 284 G N -0.281 108.320 108.800 -0.331 0.000 3.177 284 G HA2 0.289 4.249 3.960 -0.001 0.000 0.682 284 G HA3 0.289 4.249 3.960 -0.001 0.000 0.682 284 G C 0.430 175.251 174.900 -0.132 0.000 1.002 284 G CA 0.893 45.860 45.100 -0.222 0.000 0.910 284 G HN 2.165 nan 8.290 nan 0.000 0.538 285 D N 1.258 121.576 120.400 -0.137 0.000 2.324 285 D HA 0.223 4.862 4.640 -0.001 0.000 0.235 285 D C 1.893 178.077 176.300 -0.193 0.000 1.095 285 D CA 0.770 54.723 54.000 -0.077 0.000 0.871 285 D CB -0.081 40.695 40.800 -0.040 0.000 0.906 285 D HN 0.897 nan 8.370 nan 0.000 0.522 286 A N 0.878 123.499 122.820 -0.331 0.000 2.019 286 A HA 0.300 4.619 4.320 -0.001 0.000 0.219 286 A C 1.459 178.958 177.584 -0.141 0.000 1.164 286 A CA 1.084 52.716 52.037 -0.675 0.000 0.644 286 A CB -0.779 17.811 19.000 -0.684 0.000 0.805 286 A HN 0.729 nan 8.150 nan 0.000 0.449 287 G N -0.599 108.330 108.800 0.215 0.000 3.190 287 G HA2 -0.038 3.922 3.960 -0.001 0.000 0.686 287 G HA3 -0.038 3.922 3.960 -0.001 0.000 0.686 287 G C -0.771 174.344 174.900 0.359 0.000 1.033 287 G CA -0.063 45.257 45.100 0.366 0.000 0.797 287 G HN 0.357 nan 8.290 nan 0.000 0.567 288 D N 1.949 122.321 120.400 -0.047 0.000 2.435 288 D HA 0.451 5.091 4.640 -0.001 0.000 0.230 288 D C 1.249 177.407 176.300 -0.236 0.000 1.215 288 D CA 0.516 54.195 54.000 -0.534 0.000 0.947 288 D CB 0.622 40.729 40.800 -1.155 0.000 1.048 288 D HN 0.834 nan 8.370 nan 0.000 0.512 289 A N 3.649 126.223 122.820 -0.410 0.000 2.307 289 A HA 0.057 4.376 4.320 -0.001 0.000 0.218 289 A C 0.967 178.539 177.584 -0.020 0.000 1.228 289 A CA -0.162 51.599 52.037 -0.459 0.000 0.857 289 A CB -0.156 18.115 19.000 -1.214 0.000 0.897 289 A HN 0.452 nan 8.150 nan 0.000 0.495 290 F N -0.566 119.276 119.950 -0.180 0.000 2.754 290 F HA 0.144 4.670 4.527 -0.001 0.000 0.297 290 F C 1.198 177.090 175.800 0.152 0.000 1.122 290 F CA 0.091 58.118 58.000 0.045 0.000 1.400 290 F CB -0.032 38.992 39.000 0.040 0.000 1.117 290 F HN 0.342 nan 8.300 nan 0.000 0.587 291 D N -0.072 120.486 120.400 0.264 0.000 2.460 291 D HA 0.365 5.005 4.640 -0.001 0.000 0.229 291 D C 0.871 177.266 176.300 0.158 0.000 1.170 291 D CA 0.597 54.718 54.000 0.202 0.000 0.827 291 D CB -0.121 40.760 40.800 0.135 0.000 0.973 291 D HN 0.235 nan 8.370 nan 0.000 0.496 292 G N 0.389 109.302 108.800 0.188 0.000 2.860 292 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.553 292 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.553 292 G C -0.707 174.293 174.900 0.167 0.000 1.439 292 G CA -0.312 44.889 45.100 0.168 0.000 0.879 292 G HN 0.360 nan 8.290 nan 0.000 0.545 293 F N 0.301 120.182 119.950 -0.115 0.000 2.683 293 F HA 0.483 5.010 4.527 -0.001 0.000 0.333 293 F C -0.794 174.742 175.800 -0.440 0.000 1.160 293 F CA -0.687 57.132 58.000 -0.303 0.000 1.099 293 F CB 1.709 40.431 39.000 -0.464 0.000 1.344 293 F HN 0.670 nan 8.300 nan 0.000 0.534 294 D N 4.616 124.507 120.400 -0.848 0.000 2.338 294 D HA 0.233 4.872 4.640 -0.001 0.000 0.255 294 D C 0.275 176.277 176.300 -0.496 0.000 1.237 294 D CA 0.323 54.018 54.000 -0.508 0.000 0.883 294 D CB 0.461 41.055 40.800 -0.343 0.000 1.087 294 D HN 0.377 nan 8.370 nan 0.000 0.485 295 F N 2.027 121.983 119.950 0.010 0.000 2.773 295 F HA 0.240 4.767 4.527 -0.001 0.000 0.304 295 F C 2.089 177.918 175.800 0.049 0.000 1.129 295 F CA 0.334 58.389 58.000 0.092 0.000 1.378 295 F CB 0.186 39.251 39.000 0.108 0.000 1.095 295 F HN 0.662 nan 8.300 nan 0.000 0.565 296 G N 0.331 109.218 108.800 0.145 0.000 2.900 296 G HA2 -0.452 3.508 3.960 -0.001 0.000 0.223 296 G HA3 -0.452 3.508 3.960 -0.001 0.000 0.223 296 G C 1.161 176.132 174.900 0.118 0.000 1.293 296 G CA 0.556 45.721 45.100 0.109 0.000 0.792 296 G HN 0.291 nan 8.290 nan 0.000 0.527 297 D N 1.303 121.793 120.400 0.149 0.000 2.345 297 D HA 0.069 4.709 4.640 -0.001 0.000 0.190 297 D C 0.969 177.334 176.300 0.109 0.000 1.024 297 D CA 2.227 56.300 54.000 0.122 0.000 0.893 297 D CB -0.088 40.782 40.800 0.117 0.000 0.907 297 D HN 0.872 nan 8.370 nan 0.000 0.452 298 D N -4.083 116.390 120.400 0.121 0.000 2.745 298 D HA 0.161 4.800 4.640 -0.001 0.000 0.221 298 D C -2.432 173.927 176.300 0.099 0.000 1.237 298 D CA -1.297 52.769 54.000 0.111 0.000 0.781 298 D CB 1.459 42.345 40.800 0.142 0.000 1.575 298 D HN -0.341 nan 8.370 nan 0.000 0.482 299 P HA -0.112 nan 4.420 nan 0.000 0.219 299 P C 0.444 177.757 177.300 0.022 0.000 1.145 299 P CA 0.980 64.093 63.100 0.022 0.000 0.813 299 P CB 0.217 31.921 31.700 0.007 0.000 0.771 300 S N -1.435 114.305 115.700 0.067 0.000 2.605 300 S HA 0.012 4.482 4.470 -0.001 0.000 0.217 300 S C 0.997 175.690 174.600 0.155 0.000 0.958 300 S CA 0.161 58.375 58.200 0.024 0.000 0.919 300 S CB -0.576 62.579 63.200 -0.074 0.000 0.780 300 S HN 0.190 nan 8.310 nan 0.000 0.507 301 D N 2.155 122.672 120.400 0.196 0.000 2.178 301 D HA -0.074 4.565 4.640 -0.001 0.000 0.201 301 D C 1.846 178.280 176.300 0.224 0.000 0.980 301 D CA 1.044 55.217 54.000 0.288 0.000 0.842 301 D CB 0.055 41.043 40.800 0.313 0.000 0.948 301 D HN 0.308 nan 8.370 nan 0.000 0.472 302 K N -0.930 119.519 120.400 0.082 0.000 2.116 302 K HA -0.052 4.267 4.320 -0.001 0.000 0.203 302 K C 1.662 178.334 176.600 0.120 0.000 1.052 302 K CA 0.410 56.719 56.287 0.037 0.000 0.952 302 K CB -0.026 32.435 32.500 -0.064 0.000 0.729 302 K HN 0.035 nan 8.250 nan 0.000 0.446 303 F N 0.176 120.044 119.950 -0.137 0.000 2.367 303 F HA 0.050 4.577 4.527 -0.001 0.000 0.298 303 F C 1.081 176.775 175.800 -0.177 0.000 1.094 303 F CA 0.625 58.494 58.000 -0.218 0.000 1.409 303 F CB -0.032 38.740 39.000 -0.380 0.000 1.064 303 F HN -0.067 nan 8.300 nan 0.000 0.528 304 F N 0.082 119.989 119.950 -0.072 0.000 2.664 304 F HA 0.080 4.606 4.527 -0.001 0.000 0.296 304 F C 2.060 177.779 175.800 -0.135 0.000 1.125 304 F CA 1.144 59.031 58.000 -0.187 0.000 1.444 304 F CB -1.070 37.875 39.000 -0.093 0.000 1.114 304 F HN 0.012 nan 8.300 nan 0.000 0.576 305 T N -2.512 112.130 114.554 0.146 0.000 3.275 305 T HA 0.266 4.616 4.350 -0.001 0.000 0.265 305 T C 0.230 174.963 174.700 0.056 0.000 0.978 305 T CA -0.319 61.849 62.100 0.114 0.000 0.923 305 T CB -0.724 68.376 68.868 0.387 0.000 1.126 305 T HN 0.037 nan 8.240 nan 0.000 0.538 306 S N 0.199 115.875 115.700 -0.040 0.000 2.462 306 S HA 0.476 4.945 4.470 -0.001 0.000 0.294 306 S C 0.071 174.565 174.600 -0.178 0.000 1.144 306 S CA -0.654 57.564 58.200 0.030 0.000 1.088 306 S CB 1.033 64.284 63.200 0.087 0.000 1.009 306 S HN 0.441 nan 8.310 nan 0.000 0.484 307 H N 1.073 120.078 119.070 -0.109 0.000 2.639 307 H HA 0.314 4.869 4.556 -0.001 0.000 0.267 307 H C 0.661 175.678 175.328 -0.520 0.000 0.958 307 H CA 0.041 55.873 56.048 -0.360 0.000 1.221 307 H CB -0.200 29.149 29.762 -0.688 0.000 1.446 307 H HN 0.634 nan 8.280 nan 0.000 0.512 308 N N 1.486 120.014 118.700 -0.287 0.000 2.292 308 N HA -0.009 4.731 4.740 -0.001 0.000 0.258 308 N C 0.678 175.904 175.510 -0.474 0.000 1.261 308 N CA 1.287 53.995 53.050 -0.570 0.000 0.845 308 N CB 0.160 38.297 38.487 -0.584 0.000 1.064 308 N HN 0.610 nan 8.380 nan 0.000 0.471 309 G N 3.386 111.856 108.800 -0.549 0.000 2.372 309 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.297 309 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.297 309 G C -0.427 174.344 174.900 -0.216 0.000 1.005 309 G CA 0.140 45.035 45.100 -0.343 0.000 1.173 309 G HN 0.541 nan 8.290 nan 0.000 0.511 310 M N 0.529 120.006 119.600 -0.206 0.000 2.106 310 M HA 0.260 4.739 4.480 -0.001 0.000 0.288 310 M C 0.559 176.960 176.300 0.168 0.000 0.941 310 M CA -0.644 54.623 55.300 -0.055 0.000 0.934 310 M CB 1.596 34.138 32.600 -0.097 0.000 1.551 310 M HN 0.476 nan 8.290 nan 0.000 0.437 311 Q N 1.043 120.951 119.800 0.180 0.000 2.394 311 Q HA 0.029 4.369 4.340 -0.001 0.000 0.303 311 Q C -0.575 175.693 176.000 0.446 0.000 1.117 311 Q CA 0.653 56.642 55.803 0.310 0.000 0.966 311 Q CB 0.639 29.481 28.738 0.173 0.000 1.275 311 Q HN 0.444 nan 8.270 nan 0.000 0.429 312 F N 1.393 121.511 119.950 0.281 0.000 2.445 312 F HA 0.133 4.659 4.527 -0.001 0.000 0.359 312 F C -0.308 175.565 175.800 0.123 0.000 1.101 312 F CA -0.082 57.898 58.000 -0.033 0.000 1.177 312 F CB 0.712 39.586 39.000 -0.211 0.000 1.110 312 F HN 0.246 nan 8.300 nan 0.000 0.522 313 S N 3.681 119.072 115.700 -0.514 0.000 2.509 313 S HA 0.588 5.057 4.470 -0.001 0.000 0.297 313 S C -0.041 174.204 174.600 -0.591 0.000 1.118 313 S CA -0.618 57.374 58.200 -0.346 0.000 1.074 313 S CB 1.402 64.510 63.200 -0.154 0.000 1.038 313 S HN 0.786 nan 8.310 nan 0.000 0.498 314 T N -0.313 114.133 114.554 -0.179 0.000 2.938 314 T HA 0.401 4.750 4.350 -0.001 0.000 0.285 314 T C 1.057 175.852 174.700 0.160 0.000 1.028 314 T CA -0.919 61.172 62.100 -0.014 0.000 1.005 314 T CB 0.698 69.753 68.868 0.311 0.000 1.157 314 T HN 0.777 nan 8.240 nan 0.000 0.550 315 W N 2.035 123.346 121.300 0.018 0.000 2.421 315 W HA 0.035 4.695 4.660 -0.001 0.000 0.270 315 W C -0.475 176.060 176.519 0.026 0.000 1.233 315 W CA 1.598 58.959 57.345 0.026 0.000 1.226 315 W CB -0.902 28.582 29.460 0.040 0.000 1.121 315 W HN 0.757 nan 8.180 nan 0.000 0.579 316 D N -0.479 120.065 120.400 0.240 0.000 2.952 316 D HA 0.169 4.808 4.640 -0.001 0.000 0.373 316 D C -0.823 175.504 176.300 0.044 0.000 1.360 316 D CA -0.426 53.574 54.000 0.000 0.000 0.788 316 D CB -1.358 39.441 40.800 -0.002 0.000 1.192 316 D HN 0.273 nan 8.370 nan 0.000 0.462 317 N N 1.329 120.040 118.700 0.018 0.000 3.906 317 N HA -0.033 4.706 4.740 -0.001 0.000 0.132 317 N C -2.073 173.407 175.510 -0.050 0.000 1.338 317 N CA -0.351 52.646 53.050 -0.089 0.000 1.425 317 N CB 0.321 38.678 38.487 -0.217 0.000 1.713 317 N HN 0.218 nan 8.380 nan 0.000 0.721 318 D N 0.777 121.145 120.400 -0.052 0.000 2.349 318 D HA 0.215 4.855 4.640 -0.001 0.000 0.232 318 D C -0.439 175.845 176.300 -0.027 0.000 1.071 318 D CA -0.473 53.509 54.000 -0.030 0.000 0.832 318 D CB 1.147 41.937 40.800 -0.017 0.000 1.086 318 D HN 0.232 nan 8.370 nan 0.000 0.504 319 N N 1.671 120.371 118.700 -0.001 0.000 2.321 319 N HA 0.024 4.764 4.740 -0.001 0.000 0.242 319 N C -0.235 175.288 175.510 0.023 0.000 1.141 319 N CA -0.408 52.644 53.050 0.003 0.000 0.864 319 N CB 0.437 38.933 38.487 0.015 0.000 1.100 319 N HN 0.496 nan 8.380 nan 0.000 0.510 320 D N -0.046 120.369 120.400 0.024 0.000 2.380 320 D HA 0.028 4.667 4.640 -0.001 0.000 0.254 320 D C 0.032 176.348 176.300 0.026 0.000 1.288 320 D CA -0.047 53.969 54.000 0.026 0.000 1.008 320 D CB 0.864 41.676 40.800 0.020 0.000 1.099 320 D HN -0.189 nan 8.370 nan 0.000 0.537 321 K N 0.151 120.564 120.400 0.021 0.000 2.559 321 K HA 0.303 4.622 4.320 -0.001 0.000 0.236 321 K C -0.985 175.653 176.600 0.063 0.000 1.185 321 K CA -0.535 55.762 56.287 0.017 0.000 1.157 321 K CB -0.560 31.931 32.500 -0.014 0.000 1.782 321 K HN 0.359 nan 8.250 nan 0.000 0.419 322 F N 0.716 120.589 119.950 -0.128 0.000 2.692 322 F HA 0.220 4.747 4.527 -0.001 0.000 0.320 322 F C -0.179 175.538 175.800 -0.139 0.000 1.123 322 F CA -1.149 56.746 58.000 -0.175 0.000 0.961 322 F CB 1.516 40.414 39.000 -0.171 0.000 1.383 322 F HN 0.223 nan 8.300 nan 0.000 0.483 323 E N 1.588 121.029 120.200 -1.265 0.000 2.434 323 E HA 0.544 4.894 4.350 -0.001 0.000 0.243 323 E C 0.150 176.401 176.600 -0.581 0.000 1.250 323 E CA 0.018 55.944 56.400 -0.790 0.000 1.568 323 E CB 0.236 29.477 29.700 -0.765 0.000 1.435 323 E HN 0.890 nan 8.360 nan 0.000 0.432 324 G N 1.494 110.255 108.800 -0.065 0.000 2.351 324 G HA2 -0.040 3.920 3.960 -0.001 0.000 0.279 324 G HA3 -0.040 3.920 3.960 -0.001 0.000 0.279 324 G C -1.774 173.358 174.900 0.387 0.000 1.297 324 G CA -0.983 44.260 45.100 0.238 0.000 0.886 324 G HN 0.194 nan 8.290 nan 0.000 0.493 325 N N -0.081 118.736 118.700 0.195 0.000 2.546 325 N HA 0.329 5.069 4.740 -0.001 0.000 0.238 325 N C 1.149 176.629 175.510 -0.049 0.000 0.984 325 N CA -0.500 52.583 53.050 0.054 0.000 0.935 325 N CB 0.906 39.389 38.487 -0.005 0.000 1.122 325 N HN 0.477 nan 8.380 nan 0.000 0.510 326 c N 2.732 121.208 118.600 -0.207 0.000 2.413 326 c HA -0.160 4.409 4.570 -0.001 0.000 0.276 326 c C 2.749 176.815 174.090 -0.040 0.000 1.236 326 c CA 1.271 57.418 56.329 -0.304 0.000 1.735 326 c CB -1.242 41.046 42.510 -0.370 0.000 2.031 326 c HN 0.925 nan 8.230 nan 0.000 0.474 327 A N 0.511 123.342 122.820 0.019 0.000 1.882 327 A HA -0.322 3.997 4.320 -0.001 0.000 0.220 327 A C 2.209 179.904 177.584 0.185 0.000 1.253 327 A CA 2.487 54.595 52.037 0.118 0.000 0.664 327 A CB -0.891 18.143 19.000 0.057 0.000 0.838 327 A HN 0.633 nan 8.150 nan 0.000 0.460 328 E N -0.703 119.597 120.200 0.167 0.000 2.031 328 E HA -0.229 4.121 4.350 -0.001 0.000 0.193 328 E C 2.204 178.906 176.600 0.170 0.000 0.994 328 E CA 1.479 58.010 56.400 0.219 0.000 0.800 328 E CB -0.455 29.261 29.700 0.027 0.000 0.752 328 E HN 0.632 nan 8.360 nan 0.000 0.447 329 Q N -0.059 119.799 119.800 0.097 0.000 2.242 329 Q HA -0.193 4.147 4.340 -0.001 0.000 0.211 329 Q C 0.897 176.994 176.000 0.160 0.000 0.992 329 Q CA 1.677 57.545 55.803 0.108 0.000 0.889 329 Q CB 0.021 28.780 28.738 0.035 0.000 0.913 329 Q HN 0.367 nan 8.270 nan 0.000 0.422 330 D N -2.085 118.428 120.400 0.189 0.000 2.474 330 D HA 0.140 4.780 4.640 -0.001 0.000 0.213 330 D C 0.177 176.608 176.300 0.219 0.000 1.120 330 D CA 0.691 54.838 54.000 0.246 0.000 0.836 330 D CB 0.867 41.906 40.800 0.399 0.000 1.019 330 D HN 0.255 nan 8.370 nan 0.000 0.507 331 G N 2.045 110.982 108.800 0.228 0.000 2.883 331 G HA2 0.002 3.961 3.960 -0.001 0.000 0.219 331 G HA3 0.002 3.961 3.960 -0.001 0.000 0.219 331 G C 0.158 175.161 174.900 0.171 0.000 0.908 331 G CA 0.547 45.778 45.100 0.219 0.000 0.978 331 G HN 0.579 nan 8.290 nan 0.000 0.365 332 S N 0.391 116.215 115.700 0.207 0.000 2.640 332 S HA 0.822 5.291 4.470 -0.001 0.000 0.276 332 S C -0.026 174.676 174.600 0.169 0.000 1.170 332 S CA 0.034 58.349 58.200 0.191 0.000 1.046 332 S CB 0.910 64.229 63.200 0.197 0.000 1.229 332 S HN 2.348 nan 8.310 nan 0.000 0.464 333 G N 0.097 108.939 108.800 0.070 0.000 3.829 333 G HA2 0.447 4.406 3.960 -0.001 0.000 0.289 333 G HA3 0.447 4.406 3.960 -0.001 0.000 0.289 333 G C -0.816 173.797 174.900 -0.480 0.000 1.274 333 G CA -0.505 44.311 45.100 -0.473 0.000 0.698 333 G HN 0.592 nan 8.290 nan 0.000 0.488 334 W N 0.987 122.098 121.300 -0.315 0.000 2.600 334 W HA 0.546 5.205 4.660 -0.001 0.000 0.517 334 W C -0.645 175.869 176.519 -0.008 0.000 1.750 334 W CA -1.375 55.997 57.345 0.044 0.000 1.805 334 W CB 1.249 30.851 29.460 0.236 0.000 2.314 334 W HN 0.196 nan 8.180 nan 0.000 0.726 335 W N 4.325 125.573 121.300 -0.087 0.000 1.818 335 W HA 0.173 4.832 4.660 -0.001 0.000 0.334 335 W C -0.229 176.268 176.519 -0.037 0.000 0.753 335 W CA -0.562 56.738 57.345 -0.074 0.000 1.826 335 W CB -0.146 29.128 29.460 -0.310 0.000 2.001 335 W HN -0.044 nan 8.180 nan 0.000 0.324 336 M N 1.107 120.802 119.600 0.160 0.000 2.245 336 M HA -0.076 4.403 4.480 -0.001 0.000 0.312 336 M C 0.834 177.114 176.300 -0.033 0.000 1.070 336 M CA 1.133 56.474 55.300 0.070 0.000 1.162 336 M CB 0.192 32.794 32.600 0.003 0.000 1.448 336 M HN 0.229 nan 8.290 nan 0.000 0.446 337 N N 0.848 119.479 118.700 -0.115 0.000 3.132 337 N HA 0.290 5.029 4.740 -0.001 0.000 0.246 337 N C -1.180 174.261 175.510 -0.116 0.000 1.568 337 N CA -0.290 52.687 53.050 -0.121 0.000 0.957 337 N CB 0.905 39.269 38.487 -0.205 0.000 2.748 337 N HN 0.568 nan 8.380 nan 0.000 0.377 338 K N 0.979 121.316 120.400 -0.105 0.000 3.022 338 K HA 0.433 4.753 4.320 -0.001 0.000 0.178 338 K C -0.556 175.896 176.600 -0.246 0.000 1.089 338 K CA -0.404 55.776 56.287 -0.178 0.000 0.916 338 K CB -0.336 32.021 32.500 -0.239 0.000 1.159 338 K HN 0.469 nan 8.250 nan 0.000 0.592 339 c N 0.124 118.522 118.600 -0.338 0.000 2.853 339 c HA 0.345 4.914 4.570 -0.001 0.000 0.270 339 c C 0.306 174.271 174.090 -0.208 0.000 2.026 339 c CA 0.160 56.241 56.329 -0.415 0.000 1.864 339 c CB -0.025 42.083 42.510 -0.671 0.000 1.431 339 c HN 0.921 nan 8.230 nan 0.000 0.769 340 H N -1.517 117.533 119.070 -0.033 0.000 2.950 340 H HA 0.724 5.279 4.556 -0.001 0.000 0.272 340 H C -1.053 174.496 175.328 0.368 0.000 1.495 340 H CA -0.450 55.721 56.048 0.204 0.000 1.183 340 H CB 0.989 30.934 29.762 0.305 0.000 1.867 340 H HN 0.443 nan 8.280 nan 0.000 0.597 341 A N -0.324 123.009 122.820 0.856 0.000 2.364 341 A HA 0.570 4.889 4.320 -0.001 0.000 0.303 341 A C 0.212 177.912 177.584 0.193 0.000 1.078 341 A CA 0.057 52.434 52.037 0.566 0.000 0.970 341 A CB -0.417 18.926 19.000 0.572 0.000 1.497 341 A HN 2.176 nan 8.150 nan 0.000 0.376 342 G N 1.433 110.302 108.800 0.115 0.000 2.610 342 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.136 342 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.136 342 G C -0.442 174.531 174.900 0.121 0.000 1.070 342 G CA -0.022 45.126 45.100 0.081 0.000 0.812 342 G HN 1.260 nan 8.290 nan 0.000 0.495 343 H N 0.836 119.737 119.070 -0.283 0.000 2.969 343 H HA 0.464 5.020 4.556 -0.001 0.000 0.269 343 H C 1.558 176.450 175.328 -0.726 0.000 1.223 343 H CA -0.661 54.875 56.048 -0.853 0.000 1.400 343 H CB 0.463 29.774 29.762 -0.752 0.000 1.500 343 H HN 0.285 nan 8.280 nan 0.000 0.486 344 L N 2.856 123.415 121.223 -1.107 0.000 2.189 344 L HA -0.031 4.308 4.340 -0.001 0.000 0.199 344 L C 1.592 178.151 176.870 -0.519 0.000 1.074 344 L CA 0.149 54.621 54.840 -0.614 0.000 0.783 344 L CB -0.242 41.626 42.059 -0.318 0.000 0.955 344 L HN 0.536 nan 8.230 nan 0.000 0.460 345 N N 0.999 119.394 118.700 -0.508 0.000 2.609 345 N HA -0.038 4.701 4.740 -0.001 0.000 0.190 345 N C 0.835 176.229 175.510 -0.193 0.000 1.157 345 N CA 0.490 53.465 53.050 -0.126 0.000 0.918 345 N CB -0.358 38.290 38.487 0.268 0.000 0.978 345 N HN 0.303 nan 8.380 nan 0.000 0.448 346 G N -0.620 107.853 108.800 -0.544 0.000 2.525 346 G HA2 0.205 4.164 3.960 -0.001 0.000 0.276 346 G HA3 0.205 4.164 3.960 -0.001 0.000 0.276 346 G C -0.277 174.467 174.900 -0.260 0.000 1.388 346 G CA -0.540 44.141 45.100 -0.699 0.000 1.050 346 G HN 0.034 nan 8.290 nan 0.000 0.520 347 V N 0.504 120.298 119.914 -0.200 0.000 2.420 347 V HA -0.015 4.104 4.120 -0.001 0.000 0.274 347 V C -0.028 176.091 176.094 0.041 0.000 1.003 347 V CA -0.217 62.038 62.300 -0.075 0.000 1.092 347 V CB -0.824 30.951 31.823 -0.081 0.000 1.002 347 V HN 0.432 nan 8.190 nan 0.000 0.473 348 Y N 6.234 126.499 120.300 -0.058 0.000 2.465 348 Y HA 0.324 4.874 4.550 -0.001 0.000 0.331 348 Y C -0.231 175.670 175.900 0.001 0.000 1.102 348 Y CA -0.296 57.833 58.100 0.047 0.000 1.358 348 Y CB 0.228 38.719 38.460 0.053 0.000 1.213 348 Y HN 0.579 nan 8.280 nan 0.000 0.525 349 Y N 3.769 124.103 120.300 0.057 0.000 2.352 349 Y HA 0.280 4.829 4.550 -0.001 0.000 0.339 349 Y C -0.196 175.761 175.900 0.095 0.000 0.992 349 Y CA -1.003 57.151 58.100 0.090 0.000 1.100 349 Y CB 1.393 39.877 38.460 0.040 0.000 1.192 349 Y HN 0.446 nan 8.280 nan 0.000 0.458 350 Q N 2.112 122.014 119.800 0.171 0.000 2.348 350 Q HA 0.377 4.716 4.340 -0.001 0.000 0.251 350 Q C 0.805 176.580 176.000 -0.374 0.000 1.113 350 Q CA 1.095 56.889 55.803 -0.015 0.000 0.902 350 Q CB 0.333 29.080 28.738 0.015 0.000 1.333 350 Q HN 0.967 nan 8.270 nan 0.000 0.457 351 G N 1.016 109.136 108.800 -1.134 0.000 2.376 351 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.208 351 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.208 351 G C 0.722 174.511 174.900 -1.853 0.000 1.032 351 G CA 0.019 44.286 45.100 -1.388 0.000 0.641 351 G HN 1.326 nan 8.290 nan 0.000 0.503 352 G N -0.780 107.432 108.800 -0.981 0.000 4.013 352 G HA2 0.174 4.134 3.960 -0.001 0.000 0.255 352 G HA3 0.174 4.134 3.960 -0.001 0.000 0.255 352 G C 1.128 175.787 174.900 -0.402 0.000 1.765 352 G CA 1.431 46.199 45.100 -0.553 0.000 1.396 352 G HN 2.364 nan 8.290 nan 0.000 0.605 353 T N 1.480 115.719 114.554 -0.526 0.000 2.704 353 T HA 0.418 4.767 4.350 -0.001 0.000 0.271 353 T C 0.213 174.769 174.700 -0.239 0.000 1.000 353 T CA 0.920 62.833 62.100 -0.312 0.000 1.216 353 T CB -0.415 68.330 68.868 -0.204 0.000 0.961 353 T HN 1.612 nan 8.240 nan 0.000 0.515 354 Y N 1.635 121.753 120.300 -0.303 0.000 2.730 354 Y HA 0.835 5.384 4.550 -0.001 0.000 0.325 354 Y C 0.081 175.884 175.900 -0.162 0.000 1.132 354 Y CA -1.132 56.764 58.100 -0.340 0.000 1.206 354 Y CB 1.016 38.944 38.460 -0.888 0.000 1.390 354 Y HN 0.768 nan 8.280 nan 0.000 0.555 355 S N -0.736 115.113 115.700 0.248 0.000 2.709 355 S HA 0.327 4.797 4.470 -0.001 0.000 0.302 355 S C -0.163 174.603 174.600 0.278 0.000 1.127 355 S CA -1.162 57.093 58.200 0.091 0.000 0.905 355 S CB 1.779 64.960 63.200 -0.031 0.000 1.151 355 S HN 0.823 nan 8.310 nan 0.000 0.510 356 K N -0.121 120.364 120.400 0.142 0.000 2.668 356 K HA 0.206 4.526 4.320 -0.001 0.000 0.204 356 K C 1.055 177.720 176.600 0.107 0.000 1.016 356 K CA 0.454 56.852 56.287 0.185 0.000 1.131 356 K CB -0.765 31.819 32.500 0.141 0.000 0.891 356 K HN 0.658 nan 8.250 nan 0.000 0.499 357 A N -0.091 122.791 122.820 0.103 0.000 1.984 357 A HA -0.026 4.293 4.320 -0.001 0.000 0.203 357 A C 1.914 179.546 177.584 0.080 0.000 1.292 357 A CA 0.722 52.799 52.037 0.066 0.000 0.782 357 A CB -0.196 18.829 19.000 0.043 0.000 0.924 357 A HN 0.424 nan 8.150 nan 0.000 0.475 358 S N 0.742 116.516 115.700 0.124 0.000 2.436 358 S HA -0.063 4.407 4.470 -0.001 0.000 0.228 358 S C 1.216 175.873 174.600 0.095 0.000 1.014 358 S CA 1.049 59.321 58.200 0.120 0.000 0.950 358 S CB -1.614 61.716 63.200 0.217 0.000 0.784 358 S HN 0.842 nan 8.310 nan 0.000 0.504 359 T N 1.447 116.073 114.554 0.119 0.000 2.642 359 T HA 0.154 4.503 4.350 -0.001 0.000 0.258 359 T C -1.533 173.199 174.700 0.052 0.000 1.022 359 T CA -0.886 61.274 62.100 0.099 0.000 1.266 359 T CB -0.089 68.872 68.868 0.156 0.000 0.987 359 T HN 0.069 nan 8.240 nan 0.000 0.518 360 P HA -0.190 nan 4.420 nan 0.000 0.214 360 P C 1.050 178.357 177.300 0.011 0.000 1.164 360 P CA 1.604 64.724 63.100 0.033 0.000 0.942 360 P CB -0.024 31.708 31.700 0.053 0.000 0.791 361 N N -2.850 115.851 118.700 0.002 0.000 2.373 361 N HA 0.202 4.942 4.740 -0.001 0.000 0.181 361 N C 1.246 176.631 175.510 -0.207 0.000 1.082 361 N CA 1.091 54.102 53.050 -0.064 0.000 0.885 361 N CB 0.297 38.774 38.487 -0.016 0.000 0.977 361 N HN 0.316 nan 8.380 nan 0.000 0.462 362 G N -1.202 107.500 108.800 -0.162 0.000 2.909 362 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.198 362 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.198 362 G C -0.187 174.636 174.900 -0.128 0.000 1.124 362 G CA -0.515 44.450 45.100 -0.225 0.000 0.796 362 G HN 0.145 nan 8.290 nan 0.000 0.489 363 Y N 3.060 123.414 120.300 0.089 0.000 2.219 363 Y HA 0.449 4.998 4.550 -0.001 0.000 0.375 363 Y C 1.108 177.094 175.900 0.144 0.000 1.333 363 Y CA -0.412 57.729 58.100 0.069 0.000 1.799 363 Y CB 0.065 38.510 38.460 -0.025 0.000 1.611 363 Y HN 0.370 nan 8.280 nan 0.000 0.635 364 D N -0.322 120.257 120.400 0.297 0.000 2.302 364 D HA 0.080 4.719 4.640 -0.001 0.000 0.248 364 D C -0.434 176.145 176.300 0.465 0.000 1.094 364 D CA -0.348 53.870 54.000 0.364 0.000 0.897 364 D CB 0.660 41.552 40.800 0.153 0.000 1.200 364 D HN 0.886 nan 8.370 nan 0.000 0.429 365 N N 0.684 119.658 118.700 0.457 0.000 1.938 365 N HA 0.128 4.867 4.740 -0.001 0.000 0.225 365 N C 0.965 176.587 175.510 0.186 0.000 1.400 365 N CA -0.656 52.654 53.050 0.434 0.000 0.772 365 N CB 0.204 38.857 38.487 0.277 0.000 1.124 365 N HN 0.402 nan 8.380 nan 0.000 0.513 366 G N 1.543 110.476 108.800 0.222 0.000 2.447 366 G HA2 0.322 4.282 3.960 -0.001 0.000 0.269 366 G HA3 0.322 4.282 3.960 -0.001 0.000 0.269 366 G C -0.013 174.968 174.900 0.136 0.000 1.455 366 G CA -0.496 44.744 45.100 0.234 0.000 1.061 366 G HN 0.173 nan 8.290 nan 0.000 0.545 367 I N 1.736 122.417 120.570 0.186 0.000 2.257 367 I HA 0.228 4.398 4.170 -0.001 0.000 0.290 367 I C 0.352 176.596 176.117 0.211 0.000 1.137 367 I CA 0.036 61.389 61.300 0.090 0.000 1.255 367 I CB -0.475 37.540 38.000 0.025 0.000 1.485 367 I HN 0.278 nan 8.210 nan 0.000 0.534 368 I N 1.237 121.939 120.570 0.219 0.000 3.062 368 I HA 0.573 4.742 4.170 -0.001 0.000 0.316 368 I C -0.681 175.682 176.117 0.410 0.000 1.041 368 I CA -0.549 60.920 61.300 0.282 0.000 1.069 368 I CB 2.515 40.650 38.000 0.226 0.000 1.300 368 I HN 0.548 nan 8.210 nan 0.000 0.518 369 W N 2.774 124.154 121.300 0.132 0.000 1.707 369 W HA 0.300 4.959 4.660 -0.001 0.000 0.307 369 W C 0.322 176.856 176.519 0.025 0.000 1.032 369 W CA -0.122 57.300 57.345 0.128 0.000 0.860 369 W CB 1.051 30.629 29.460 0.197 0.000 0.776 369 W HN 0.912 nan 8.180 nan 0.000 0.269 370 A N 1.493 124.244 122.820 -0.116 0.000 2.117 370 A HA -0.274 4.046 4.320 -0.001 0.000 0.224 370 A C 1.547 178.697 177.584 -0.723 0.000 1.167 370 A CA 2.735 54.444 52.037 -0.547 0.000 0.664 370 A CB -0.662 17.739 19.000 -0.999 0.000 0.811 370 A HN 0.584 nan 8.150 nan 0.000 0.470 371 T N -7.048 107.330 114.554 -0.292 0.000 3.268 371 T HA 0.366 4.715 4.350 -0.001 0.000 0.244 371 T C 0.104 175.061 174.700 0.429 0.000 0.915 371 T CA 0.263 62.379 62.100 0.027 0.000 0.935 371 T CB -0.206 68.706 68.868 0.073 0.000 1.110 371 T HN 0.681 nan 8.240 nan 0.000 0.573 372 W N 0.469 121.826 121.300 0.095 0.000 4.216 372 W HA 0.257 4.916 4.660 -0.001 0.000 0.150 372 W C -1.346 175.144 176.519 -0.047 0.000 0.816 372 W CA -0.088 57.298 57.345 0.068 0.000 1.544 372 W CB 0.339 29.863 29.460 0.105 0.000 0.507 372 W HN -0.018 nan 8.180 nan 0.000 0.999 373 K N 0.443 120.853 120.400 0.017 0.000 2.433 373 K HA 0.539 4.858 4.320 -0.001 0.000 0.252 373 K C 0.396 176.962 176.600 -0.056 0.000 1.015 373 K CA 0.193 56.340 56.287 -0.234 0.000 0.860 373 K CB 1.095 33.313 32.500 -0.470 0.000 1.359 373 K HN -0.012 nan 8.250 nan 0.000 0.452 374 T N -2.124 112.413 114.554 -0.028 0.000 2.833 374 T HA 0.161 4.510 4.350 -0.001 0.000 0.312 374 T C 1.237 175.939 174.700 0.004 0.000 1.085 374 T CA -0.232 61.878 62.100 0.017 0.000 0.955 374 T CB 0.497 69.412 68.868 0.079 0.000 1.353 374 T HN 0.682 nan 8.240 nan 0.000 0.544 375 R N -0.953 119.440 120.500 -0.180 0.000 2.236 375 R HA 0.042 4.381 4.340 -0.001 0.000 0.208 375 R C 1.617 177.704 176.300 -0.354 0.000 1.036 375 R CA 0.393 56.330 56.100 -0.272 0.000 1.001 375 R CB -0.130 29.821 30.300 -0.582 0.000 0.896 375 R HN 0.677 nan 8.270 nan 0.000 0.464 376 W N 0.576 121.724 121.300 -0.254 0.000 2.630 376 W HA 0.108 4.767 4.660 -0.001 0.000 0.271 376 W C 0.475 176.567 176.519 -0.712 0.000 1.244 376 W CA -0.448 56.428 57.345 -0.781 0.000 1.353 376 W CB -0.473 28.678 29.460 -0.515 0.000 1.080 376 W HN -0.048 nan 8.180 nan 0.000 0.594 377 Y N 2.466 122.688 120.300 -0.129 0.000 2.480 377 Y HA 0.213 4.763 4.550 -0.001 0.000 0.341 377 Y C 0.650 176.580 175.900 0.051 0.000 1.031 377 Y CA 0.104 58.174 58.100 -0.051 0.000 1.295 377 Y CB 0.697 39.151 38.460 -0.009 0.000 1.162 377 Y HN -0.327 nan 8.280 nan 0.000 0.523 378 S N 6.784 122.560 115.700 0.127 0.000 2.654 378 S HA 0.550 5.020 4.470 -0.001 0.000 0.283 378 S C -0.103 174.674 174.600 0.294 0.000 1.180 378 S CA -1.056 57.301 58.200 0.261 0.000 1.021 378 S CB 0.511 63.879 63.200 0.281 0.000 1.018 378 S HN 0.749 nan 8.310 nan 0.000 0.532 379 M N 2.946 122.662 119.600 0.193 0.000 2.336 379 M HA 0.433 4.912 4.480 -0.001 0.000 0.256 379 M C 1.063 177.051 176.300 -0.521 0.000 1.176 379 M CA -0.447 54.820 55.300 -0.055 0.000 0.948 379 M CB 0.450 33.039 32.600 -0.019 0.000 1.393 379 M HN 0.854 nan 8.290 nan 0.000 0.528 380 K N 0.598 120.350 120.400 -1.080 0.000 2.344 380 K HA 0.152 4.471 4.320 -0.001 0.000 0.229 380 K C -0.003 176.305 176.600 -0.486 0.000 1.112 380 K CA 0.164 55.680 56.287 -1.285 0.000 0.850 380 K CB 0.526 31.766 32.500 -2.101 0.000 1.311 380 K HN 0.332 nan 8.250 nan 0.000 0.448 381 K N 1.651 121.821 120.400 -0.384 0.000 2.237 381 K HA 0.166 4.485 4.320 -0.001 0.000 0.270 381 K C -0.724 175.793 176.600 -0.139 0.000 1.015 381 K CA 0.224 56.412 56.287 -0.165 0.000 0.949 381 K CB 1.423 33.840 32.500 -0.138 0.000 0.976 381 K HN 0.305 nan 8.250 nan 0.000 0.472 382 T N 0.612 115.109 114.554 -0.096 0.000 3.974 382 T HA 0.006 4.355 4.350 -0.001 0.000 0.208 382 T C -0.093 174.535 174.700 -0.121 0.000 0.777 382 T CA -0.406 61.626 62.100 -0.113 0.000 1.503 382 T CB 0.427 69.231 68.868 -0.107 0.000 0.853 382 T HN 0.689 nan 8.240 nan 0.000 0.600 383 T N 1.326 115.798 114.554 -0.137 0.000 2.793 383 T HA 0.852 5.201 4.350 -0.001 0.000 0.299 383 T C -0.242 174.330 174.700 -0.214 0.000 1.038 383 T CA -0.309 61.692 62.100 -0.166 0.000 0.948 383 T CB 0.610 69.400 68.868 -0.130 0.000 1.231 383 T HN 0.447 nan 8.240 nan 0.000 0.538 384 M N 1.507 120.930 119.600 -0.295 0.000 2.342 384 M HA 0.292 4.771 4.480 -0.001 0.000 0.260 384 M C -1.863 174.299 176.300 -0.229 0.000 1.023 384 M CA -0.653 54.455 55.300 -0.321 0.000 0.919 384 M CB 1.990 34.161 32.600 -0.715 0.000 2.048 384 M HN 0.786 nan 8.290 nan 0.000 0.479 385 K N 3.433 123.965 120.400 0.220 0.000 2.525 385 K HA 0.779 5.099 4.320 -0.001 0.000 0.254 385 K C -0.915 175.886 176.600 0.337 0.000 0.934 385 K CA -1.014 55.488 56.287 0.359 0.000 0.802 385 K CB 2.431 35.011 32.500 0.133 0.000 1.295 385 K HN 0.701 nan 8.250 nan 0.000 0.433 386 I N 0.568 121.252 120.570 0.190 0.000 3.468 386 I HA 0.686 4.856 4.170 -0.001 0.000 0.299 386 I C -0.134 176.110 176.117 0.212 0.000 1.141 386 I CA -0.919 60.396 61.300 0.025 0.000 0.950 386 I CB 0.952 38.878 38.000 -0.124 0.000 1.522 386 I HN 0.886 nan 8.210 nan 0.000 0.699 387 I N -0.315 120.336 120.570 0.135 0.000 2.397 387 I HA 0.227 4.397 4.170 -0.001 0.000 0.311 387 I C -2.992 172.894 176.117 -0.385 0.000 2.151 387 I CA -1.158 60.056 61.300 -0.143 0.000 0.931 387 I CB 1.873 39.535 38.000 -0.563 0.000 1.653 387 I HN 0.433 nan 8.210 nan 0.000 0.634 388 P HA 0.152 nan 4.420 nan 0.000 0.271 388 P C -0.226 176.876 177.300 -0.330 0.000 1.218 388 P CA 0.031 62.723 63.100 -0.680 0.000 0.780 388 P CB 0.344 31.723 31.700 -0.535 0.000 0.901 389 F N 3.496 123.230 119.950 -0.360 0.000 2.187 389 F HA -0.090 4.436 4.527 -0.001 0.000 0.295 389 F C 1.622 177.311 175.800 -0.183 0.000 1.091 389 F CA 1.100 58.970 58.000 -0.216 0.000 1.308 389 F CB -0.598 38.331 39.000 -0.117 0.000 1.030 389 F HN 0.284 nan 8.300 nan 0.000 0.487 390 N N 1.458 120.013 118.700 -0.241 0.000 2.648 390 N HA -0.142 4.597 4.740 -0.001 0.000 0.210 390 N C 0.244 175.573 175.510 -0.302 0.000 1.464 390 N CA 0.510 53.377 53.050 -0.306 0.000 0.890 390 N CB -0.689 37.697 38.487 -0.169 0.000 1.179 390 N HN 0.514 nan 8.380 nan 0.000 0.476 391 R N -1.305 118.984 120.500 -0.351 0.000 2.496 391 R HA 0.137 4.476 4.340 -0.001 0.000 0.369 391 R C 1.015 177.125 176.300 -0.316 0.000 0.896 391 R CA -0.373 55.543 56.100 -0.307 0.000 1.147 391 R CB -0.164 29.947 30.300 -0.315 0.000 1.697 391 R HN 0.039 nan 8.270 nan 0.000 0.518 392 L N 1.089 122.095 121.223 -0.362 0.000 1.976 392 L HA 0.021 4.361 4.340 -0.001 0.000 0.209 392 L C 0.644 177.393 176.870 -0.200 0.000 1.071 392 L CA 2.011 56.691 54.840 -0.267 0.000 0.746 392 L CB 0.181 42.066 42.059 -0.291 0.000 0.890 392 L HN -0.068 nan 8.230 nan 0.000 0.432 393 T N -0.040 114.374 114.554 -0.233 0.000 3.378 393 T HA 0.227 4.576 4.350 -0.001 0.000 0.359 393 T C 1.022 175.623 174.700 -0.164 0.000 1.815 393 T CA -0.052 61.953 62.100 -0.159 0.000 1.509 393 T CB 0.390 69.177 68.868 -0.136 0.000 1.049 393 T HN 0.245 nan 8.240 nan 0.000 0.705 394 I N 1.230 121.707 120.570 -0.155 0.000 2.480 394 I HA 0.114 4.284 4.170 -0.001 0.000 0.251 394 I C 2.081 178.137 176.117 -0.102 0.000 1.124 394 I CA 1.593 62.808 61.300 -0.141 0.000 1.444 394 I CB -0.142 37.770 38.000 -0.147 0.000 1.098 394 I HN 0.683 nan 8.210 nan 0.000 0.428 395 G N 0.682 109.432 108.800 -0.084 0.000 2.746 395 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.236 395 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.236 395 G C 0.616 175.481 174.900 -0.058 0.000 1.172 395 G CA 0.702 45.764 45.100 -0.064 0.000 0.736 395 G HN 0.447 nan 8.290 nan 0.000 0.519 396 E N 0.000 120.160 120.200 -0.066 0.000 2.725 396 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 396 E CA 0.000 56.364 56.400 -0.060 0.000 0.976 396 E CB 0.000 29.665 29.700 -0.059 0.000 0.812 396 E HN 0.000 nan 8.360 nan 0.000 0.440