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 1yw7_1_A DATA FIRST_RESID 110 DATA SEQUENCE KVQTDPPSVP ICDLYPNGVF PKGQECEYPP TQDGRTAAWR TTSEEKKALD DATA SEQUENCE QASEEIWNDF REAAEAHRQV RKYVMSWIKP GMTMIEICEK LEDCSRKLIK DATA SEQUENCE ENGLNAGLAF PTGCSLNNcA AHYTPNAGDT TVLQYDDICK IDFGTHISGR DATA SEQUENCE IIDCAFTVTF NPKYDTLLKA VKDATNTGIK CAGIDVRLCD VGEAIQEVME DATA SEQUENCE SYEVEIDGKT YQVKPIRNLN GHSIGQYRIH AGKTVPIIKG GEATRMEEGE DATA SEQUENCE VYAIETFGST GKGVVHDDME CSHYMKNFDV GHVPIRLPRT KHLLNVINEN DATA SEQUENCE FGTLAFCRRW LDRLGESKYL MALKNLCDLG IVDPYPPLcD IKGSYTAQFE DATA SEQUENCE HTILLRPTCK EVVSRGDDY 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 110 K HA 0.000 nan 4.320 nan 0.000 0.191 110 K C 0.000 176.578 176.600 -0.037 0.000 0.988 110 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 110 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 111 V N -0.161 119.731 119.914 -0.037 0.000 3.641 111 V HA 0.556 4.752 4.120 0.127 0.000 0.286 111 V C 0.363 176.435 176.094 -0.036 0.000 1.027 111 V CA 0.099 62.373 62.300 -0.044 0.000 1.032 111 V CB 0.961 32.761 31.823 -0.039 0.000 1.238 111 V HN 0.458 nan 8.190 nan 0.000 0.439 112 Q N -1.265 118.512 119.800 -0.037 0.000 2.696 112 Q HA 0.340 4.756 4.340 0.127 0.000 0.346 112 Q C -0.687 175.297 176.000 -0.026 0.000 0.708 112 Q CA -0.695 55.091 55.803 -0.029 0.000 0.934 112 Q CB 0.627 29.348 28.738 -0.028 0.000 1.228 112 Q HN 0.614 nan 8.270 nan 0.000 0.500 113 T N 0.460 115.000 114.554 -0.022 0.000 2.802 113 T HA 0.181 4.607 4.350 0.127 0.000 0.305 113 T C -0.584 174.102 174.700 -0.022 0.000 1.053 113 T CA 0.892 62.981 62.100 -0.019 0.000 1.058 113 T CB 0.163 69.020 68.868 -0.018 0.000 0.988 113 T HN 0.607 nan 8.240 nan 0.000 0.539 114 D N -0.826 119.563 120.400 -0.018 0.000 2.186 114 D HA 0.193 4.909 4.640 0.127 0.000 0.316 114 D C -2.389 173.902 176.300 -0.016 0.000 1.071 114 D CA -0.174 53.817 54.000 -0.015 0.000 0.869 114 D CB -0.405 40.388 40.800 -0.012 0.000 1.623 114 D HN 0.339 nan 8.370 nan 0.000 0.531 115 P HA 0.112 nan 4.420 nan 0.000 0.266 115 P C -2.558 174.693 177.300 -0.083 0.000 1.193 115 P CA -0.639 62.441 63.100 -0.033 0.000 0.770 115 P CB 0.181 31.870 31.700 -0.018 0.000 0.836 116 P HA -0.161 nan 4.420 nan 0.000 0.170 116 P C 0.194 177.376 177.300 -0.195 0.000 0.837 116 P CA 1.336 64.278 63.100 -0.263 0.000 1.279 116 P CB -0.824 30.466 31.700 -0.683 0.000 1.424 117 S N -0.690 114.946 115.700 -0.106 0.000 2.067 117 S HA 0.021 4.567 4.470 0.127 0.000 0.249 117 S C 0.130 174.706 174.600 -0.041 0.000 0.916 117 S CA -0.305 57.852 58.200 -0.072 0.000 1.458 117 S CB -0.076 63.087 63.200 -0.062 0.000 1.037 117 S HN 0.033 nan 8.310 nan 0.000 0.483 118 V N 4.576 124.473 119.914 -0.029 0.000 2.406 118 V HA 0.486 4.682 4.120 0.127 0.000 0.272 118 V C -2.564 173.537 176.094 0.012 0.000 1.043 118 V CA -1.745 60.550 62.300 -0.008 0.000 0.915 118 V CB 0.756 32.575 31.823 -0.007 0.000 0.988 118 V HN 0.200 nan 8.190 nan 0.000 0.466 119 P HA 0.072 nan 4.420 nan 0.000 0.265 119 P C 1.098 178.454 177.300 0.093 0.000 1.187 119 P CA -0.088 63.035 63.100 0.039 0.000 0.766 119 P CB 0.488 32.207 31.700 0.032 0.000 0.820 120 I N 1.559 122.196 120.570 0.112 0.000 2.264 120 I HA -0.265 3.981 4.170 0.127 0.000 0.248 120 I C 2.408 178.776 176.117 0.419 0.000 1.111 120 I CA 1.403 62.844 61.300 0.235 0.000 1.382 120 I CB -1.672 36.403 38.000 0.124 0.000 1.060 120 I HN 0.484 nan 8.210 nan 0.000 0.418 121 C N 1.672 121.154 119.300 0.304 0.000 2.413 121 C HA -0.230 4.306 4.460 0.127 0.000 0.276 121 C C 2.305 177.470 174.990 0.292 0.000 1.248 121 C CA 1.542 60.804 59.018 0.407 0.000 1.742 121 C CB -1.245 26.630 27.740 0.224 0.000 2.017 121 C HN 0.487 nan 8.230 nan 0.000 0.481 122 D N 0.164 120.667 120.400 0.173 0.000 2.348 122 D HA 0.001 4.717 4.640 0.127 0.000 0.216 122 D C 1.827 178.157 176.300 0.050 0.000 0.970 122 D CA 0.656 54.710 54.000 0.090 0.000 0.889 122 D CB -0.148 40.681 40.800 0.049 0.000 0.912 122 D HN 0.514 nan 8.370 nan 0.000 0.524 123 L N -0.742 120.530 121.223 0.081 0.000 2.509 123 L HA 0.051 4.467 4.340 0.127 0.000 0.222 123 L C -0.201 176.412 176.870 -0.427 0.000 1.123 123 L CA 0.414 55.167 54.840 -0.143 0.000 0.856 123 L CB 0.147 42.121 42.059 -0.142 0.000 0.985 123 L HN 0.041 nan 8.230 nan 0.000 0.456 124 Y N -0.410 119.897 120.300 0.012 0.000 2.526 124 Y HA 0.267 4.893 4.550 0.127 0.000 0.328 124 Y C -1.512 174.309 175.900 -0.132 0.000 0.995 124 Y CA -2.274 55.760 58.100 -0.109 0.000 1.304 124 Y CB 0.542 38.820 38.460 -0.303 0.000 1.096 124 Y HN -0.138 nan 8.280 nan 0.000 0.499 125 P HA -0.194 nan 4.420 nan 0.000 0.216 125 P C 0.495 177.778 177.300 -0.029 0.000 1.150 125 P CA 1.719 64.809 63.100 -0.015 0.000 0.837 125 P CB 0.363 32.048 31.700 -0.026 0.000 0.786 126 N N -0.762 117.913 118.700 -0.042 0.000 2.521 126 N HA 0.059 4.875 4.740 0.127 0.000 0.188 126 N C 1.400 176.842 175.510 -0.113 0.000 1.146 126 N CA 0.995 54.010 53.050 -0.059 0.000 0.893 126 N CB -1.281 37.179 38.487 -0.046 0.000 0.975 126 N HN 0.225 nan 8.380 nan 0.000 0.451 127 G N -1.087 107.595 108.800 -0.196 0.000 2.155 127 G HA2 -0.259 3.777 3.960 0.127 0.000 0.257 127 G HA3 -0.259 3.777 3.960 0.127 0.000 0.257 127 G C -0.405 174.161 174.900 -0.556 0.000 0.983 127 G CA 0.485 45.388 45.100 -0.329 0.000 0.676 127 G HN 0.327 nan 8.290 nan 0.000 0.528 128 V N 1.022 120.617 119.914 -0.532 0.000 2.347 128 V HA 0.670 4.866 4.120 0.127 0.000 0.280 128 V C 0.193 175.887 176.094 -0.666 0.000 1.021 128 V CA -0.787 61.265 62.300 -0.413 0.000 0.847 128 V CB 0.817 32.544 31.823 -0.160 0.000 0.990 128 V HN 0.227 nan 8.190 nan 0.000 0.444 129 F N 5.910 125.726 119.950 -0.225 0.000 2.399 129 F HA 0.543 5.145 4.527 0.126 0.000 0.328 129 F C -1.628 174.000 175.800 -0.286 0.000 1.084 129 F CA -2.668 55.048 58.000 -0.472 0.000 1.053 129 F CB 0.793 39.572 39.000 -0.369 0.000 1.209 129 F HN 0.314 nan 8.300 nan 0.000 0.502 130 P HA 0.019 nan 4.420 nan 0.000 0.265 130 P C -0.977 176.323 177.300 0.000 0.000 1.193 130 P CA -0.092 62.991 63.100 -0.028 0.000 0.765 130 P CB 0.657 32.367 31.700 0.017 0.000 0.823 131 K N 1.581 121.977 120.400 -0.007 0.000 2.168 131 K HA 0.401 4.797 4.320 0.127 0.000 0.258 131 K C 1.261 177.830 176.600 -0.052 0.000 1.010 131 K CA -0.427 55.844 56.287 -0.026 0.000 0.929 131 K CB 0.477 32.951 32.500 -0.043 0.000 0.998 131 K HN 0.542 nan 8.250 nan 0.000 0.479 132 G N 0.314 109.063 108.800 -0.085 0.000 2.509 132 G HA2 0.004 4.040 3.960 0.127 0.000 0.269 132 G HA3 0.004 4.040 3.960 0.127 0.000 0.269 132 G C -0.815 174.002 174.900 -0.140 0.000 1.416 132 G CA -0.359 44.671 45.100 -0.118 0.000 1.052 132 G HN 0.619 nan 8.290 nan 0.000 0.542 133 Q N 0.023 119.719 119.800 -0.174 0.000 2.286 133 Q HA 0.142 4.558 4.340 0.127 0.000 0.267 133 Q C -0.614 175.269 176.000 -0.195 0.000 1.028 133 Q CA 0.301 56.000 55.803 -0.173 0.000 0.901 133 Q CB 0.305 28.928 28.738 -0.191 0.000 1.183 133 Q HN 0.432 nan 8.270 nan 0.000 0.392 134 E N 3.470 123.563 120.200 -0.179 0.000 2.134 134 E HA 0.299 4.725 4.350 0.127 0.000 0.278 134 E C -1.180 175.291 176.600 -0.215 0.000 0.959 134 E CA -0.569 55.704 56.400 -0.211 0.000 0.783 134 E CB 1.200 30.789 29.700 -0.184 0.000 1.095 134 E HN 0.604 nan 8.360 nan 0.000 0.399 135 C N 2.936 122.072 119.300 -0.273 0.000 2.529 135 C HA 0.341 4.877 4.460 0.127 0.000 0.329 135 C C -0.158 174.627 174.990 -0.341 0.000 1.194 135 C CA -1.028 57.833 59.018 -0.262 0.000 1.779 135 C CB 1.013 28.607 27.740 -0.243 0.000 2.322 135 C HN 0.714 nan 8.230 nan 0.000 0.500 136 E N 0.532 120.580 120.200 -0.254 0.000 2.366 136 E HA 0.301 4.727 4.350 0.127 0.000 0.266 136 E C -1.050 175.403 176.600 -0.244 0.000 1.051 136 E CA -0.067 56.185 56.400 -0.245 0.000 0.884 136 E CB 0.191 29.808 29.700 -0.138 0.000 1.006 136 E HN 0.481 nan 8.360 nan 0.000 0.417 137 Y N 2.910 123.120 120.300 -0.149 0.000 2.511 137 Y HA 0.089 4.710 4.550 0.119 0.000 0.332 137 Y C -1.562 174.290 175.900 -0.081 0.000 1.177 137 Y CA -1.804 56.223 58.100 -0.121 0.000 1.422 137 Y CB -0.023 38.356 38.460 -0.136 0.000 1.271 137 Y HN 0.416 nan 8.280 nan 0.000 0.550 138 P HA 0.002 nan 4.420 nan 0.000 0.267 138 P C -2.406 174.933 177.300 0.066 0.000 1.200 138 P CA -0.930 62.202 63.100 0.053 0.000 0.772 138 P CB 0.280 32.001 31.700 0.034 0.000 0.855 139 P HA 0.038 nan 4.420 nan 0.000 0.274 139 P C 0.216 177.546 177.300 0.050 0.000 1.264 139 P CA 0.164 63.301 63.100 0.060 0.000 0.795 139 P CB 0.324 32.051 31.700 0.046 0.000 1.064 140 T N -3.825 110.759 114.554 0.051 0.000 2.602 140 T HA 0.160 4.586 4.350 0.127 0.000 0.235 140 T C 1.347 176.062 174.700 0.025 0.000 0.882 140 T CA -0.334 61.788 62.100 0.035 0.000 1.123 140 T CB 0.096 68.987 68.868 0.040 0.000 1.662 140 T HN 0.442 nan 8.240 nan 0.000 0.536 141 Q N 0.809 120.620 119.800 0.018 0.000 2.016 141 Q HA -0.130 4.286 4.340 0.127 0.000 0.200 141 Q C 1.319 177.326 176.000 0.012 0.000 0.978 141 Q CA 1.936 57.746 55.803 0.012 0.000 0.833 141 Q CB -0.364 28.378 28.738 0.008 0.000 0.895 141 Q HN 0.824 nan 8.270 nan 0.000 0.427 142 D N -1.286 119.122 120.400 0.013 0.000 2.346 142 D HA 0.019 4.735 4.640 0.127 0.000 0.248 142 D C 0.726 177.038 176.300 0.019 0.000 1.173 142 D CA 0.783 54.789 54.000 0.010 0.000 0.878 142 D CB -0.223 40.578 40.800 0.002 0.000 0.919 142 D HN 0.534 nan 8.370 nan 0.000 0.513 143 G N 1.617 110.433 108.800 0.027 0.000 2.203 143 G HA2 -0.360 3.676 3.960 0.127 0.000 0.263 143 G HA3 -0.360 3.676 3.960 0.127 0.000 0.263 143 G C 0.400 175.335 174.900 0.058 0.000 1.012 143 G CA -0.109 45.012 45.100 0.036 0.000 0.749 143 G HN 0.458 nan 8.290 nan 0.000 0.512 144 R N 1.133 121.674 120.500 0.069 0.000 2.474 144 R HA 0.229 4.645 4.340 0.127 0.000 0.339 144 R C 0.933 177.342 176.300 0.182 0.000 1.033 144 R CA 0.953 57.123 56.100 0.117 0.000 0.997 144 R CB -0.589 29.774 30.300 0.105 0.000 0.963 144 R HN 0.332 nan 8.270 nan 0.000 0.438 145 T N 1.437 116.111 114.554 0.200 0.000 2.729 145 T HA 0.358 4.784 4.350 0.127 0.000 0.298 145 T C 0.697 175.534 174.700 0.229 0.000 1.013 145 T CA 0.319 62.524 62.100 0.175 0.000 0.957 145 T CB 0.685 69.629 68.868 0.126 0.000 1.130 145 T HN 0.591 nan 8.240 nan 0.000 0.526 146 A N 0.267 123.105 122.820 0.030 0.000 2.594 146 A HA 0.655 5.051 4.320 0.127 0.000 0.287 146 A C 1.775 179.157 177.584 -0.336 0.000 1.227 146 A CA 0.531 52.415 52.037 -0.255 0.000 0.952 146 A CB -0.552 18.396 19.000 -0.085 0.000 1.161 146 A HN 0.876 nan 8.150 nan 0.000 0.524 147 A N 0.362 123.114 122.820 -0.112 0.000 1.968 147 A HA -0.030 4.366 4.320 0.127 0.000 0.217 147 A C 1.938 179.502 177.584 -0.033 0.000 1.169 147 A CA 1.353 53.361 52.037 -0.048 0.000 0.638 147 A CB -0.741 18.290 19.000 0.051 0.000 0.812 147 A HN 0.989 nan 8.150 nan 0.000 0.446 148 W N -0.297 121.015 121.300 0.020 0.000 2.409 148 W HA 0.001 4.666 4.660 0.010 0.000 0.299 148 W C 1.769 178.303 176.519 0.026 0.000 1.203 148 W CA 0.857 58.213 57.345 0.019 0.000 1.298 148 W CB -0.832 28.637 29.460 0.015 0.000 1.127 148 W HN 0.291 nan 8.180 nan 0.000 0.528 149 R N 0.994 120.889 120.500 -1.010 0.000 2.237 149 R HA -0.064 4.352 4.340 0.127 0.000 0.219 149 R C 2.140 178.234 176.300 -0.343 0.000 1.080 149 R CA 1.681 57.264 56.100 -0.861 0.000 0.995 149 R CB -0.251 29.225 30.300 -1.374 0.000 0.875 149 R HN 0.007 nan 8.270 nan 0.000 0.462 150 T N -0.862 113.530 114.554 -0.269 0.000 2.803 150 T HA -0.125 4.301 4.350 0.127 0.000 0.269 150 T C 1.402 176.055 174.700 -0.079 0.000 1.052 150 T CA 1.862 63.871 62.100 -0.151 0.000 1.136 150 T CB -0.008 68.788 68.868 -0.120 0.000 0.864 150 T HN 0.515 nan 8.240 nan 0.000 0.467 151 T N -2.283 112.248 114.554 -0.038 0.000 3.130 151 T HA 0.279 4.705 4.350 0.127 0.000 0.288 151 T C 0.678 175.401 174.700 0.039 0.000 0.936 151 T CA -0.090 62.011 62.100 0.003 0.000 0.897 151 T CB -0.090 68.787 68.868 0.014 0.000 1.178 151 T HN 0.146 nan 8.240 nan 0.000 0.543 152 S N 1.644 117.382 115.700 0.064 0.000 2.715 152 S HA -0.069 4.477 4.470 0.127 0.000 0.318 152 S C 1.453 176.108 174.600 0.092 0.000 1.242 152 S CA 0.285 58.562 58.200 0.128 0.000 1.044 152 S CB 0.684 64.008 63.200 0.207 0.000 0.760 152 S HN 0.529 nan 8.310 nan 0.000 0.501 153 E N 3.462 123.716 120.200 0.089 0.000 2.077 153 E HA -0.184 4.242 4.350 0.127 0.000 0.193 153 E C 1.941 178.584 176.600 0.072 0.000 0.989 153 E CA 2.271 58.712 56.400 0.069 0.000 0.800 153 E CB -0.195 29.541 29.700 0.059 0.000 0.746 153 E HN 0.924 nan 8.360 nan 0.000 0.452 154 E N -0.060 120.193 120.200 0.087 0.000 2.047 154 E HA -0.203 4.223 4.350 0.127 0.000 0.191 154 E C 1.853 178.507 176.600 0.088 0.000 0.987 154 E CA 0.973 57.425 56.400 0.086 0.000 0.799 154 E CB -0.245 29.514 29.700 0.098 0.000 0.752 154 E HN -0.016 nan 8.360 nan 0.000 0.449 155 K N 1.263 121.722 120.400 0.099 0.000 2.057 155 K HA -0.078 4.318 4.320 0.127 0.000 0.206 155 K C 2.045 178.690 176.600 0.076 0.000 1.050 155 K CA 1.138 57.475 56.287 0.083 0.000 0.935 155 K CB -0.330 32.203 32.500 0.055 0.000 0.715 155 K HN 0.146 nan 8.250 nan 0.000 0.439 156 K N 0.759 121.198 120.400 0.064 0.000 2.152 156 K HA -0.121 4.275 4.320 0.127 0.000 0.206 156 K C 1.967 178.611 176.600 0.073 0.000 1.048 156 K CA 1.266 57.590 56.287 0.060 0.000 0.933 156 K CB -0.012 32.517 32.500 0.048 0.000 0.721 156 K HN 0.126 nan 8.250 nan 0.000 0.447 157 A N 0.910 123.772 122.820 0.070 0.000 1.872 157 A HA -0.074 4.322 4.320 0.127 0.000 0.214 157 A C 2.051 179.682 177.584 0.078 0.000 1.187 157 A CA 0.893 52.969 52.037 0.066 0.000 0.614 157 A CB -0.523 18.511 19.000 0.056 0.000 0.826 157 A HN 0.270 nan 8.150 nan 0.000 0.442 158 L N -0.433 120.843 121.223 0.088 0.000 2.042 158 L HA -0.238 4.178 4.340 0.127 0.000 0.210 158 L C 2.452 179.414 176.870 0.153 0.000 1.076 158 L CA 2.027 56.929 54.840 0.104 0.000 0.749 158 L CB -0.497 41.627 42.059 0.108 0.000 0.893 158 L HN 0.519 nan 8.230 nan 0.000 0.432 159 D N -0.923 119.591 120.400 0.189 0.000 2.097 159 D HA -0.229 4.487 4.640 0.127 0.000 0.195 159 D C 2.228 178.708 176.300 0.300 0.000 0.989 159 D CA 1.117 55.312 54.000 0.324 0.000 0.827 159 D CB 0.091 41.024 40.800 0.223 0.000 0.966 159 D HN 0.088 nan 8.370 nan 0.000 0.456 160 Q N -0.300 119.602 119.800 0.170 0.000 2.226 160 Q HA -0.078 4.339 4.340 0.127 0.000 0.204 160 Q C 2.074 178.110 176.000 0.060 0.000 0.975 160 Q CA 1.149 57.022 55.803 0.117 0.000 0.866 160 Q CB -0.354 28.431 28.738 0.079 0.000 0.915 160 Q HN 0.429 nan 8.270 nan 0.000 0.440 161 A N -0.215 122.633 122.820 0.047 0.000 1.972 161 A HA -0.065 4.331 4.320 0.127 0.000 0.219 161 A C 1.922 179.456 177.584 -0.084 0.000 1.169 161 A CA 1.409 53.444 52.037 -0.003 0.000 0.635 161 A CB -0.009 18.998 19.000 0.011 0.000 0.810 161 A HN 0.211 nan 8.150 nan 0.000 0.446 162 S N -0.609 114.992 115.700 -0.164 0.000 2.574 162 S HA 0.152 4.698 4.470 0.127 0.000 0.242 162 S C 1.206 175.386 174.600 -0.700 0.000 0.982 162 S CA 0.194 58.101 58.200 -0.490 0.000 0.977 162 S CB 0.310 63.041 63.200 -0.780 0.000 0.814 162 S HN 0.583 nan 8.310 nan 0.000 0.464 163 E N 2.985 123.041 120.200 -0.241 0.000 2.160 163 E HA -0.209 4.217 4.350 0.127 0.000 0.195 163 E C 1.746 178.320 176.600 -0.044 0.000 0.991 163 E CA 1.512 57.893 56.400 -0.032 0.000 0.810 163 E CB -0.121 29.622 29.700 0.071 0.000 0.742 163 E HN 0.683 nan 8.360 nan 0.000 0.466 164 E N -0.354 119.787 120.200 -0.098 0.000 2.106 164 E HA -0.150 4.276 4.350 0.127 0.000 0.192 164 E C 2.071 178.635 176.600 -0.061 0.000 0.984 164 E CA 1.271 57.643 56.400 -0.046 0.000 0.806 164 E CB -0.164 29.505 29.700 -0.053 0.000 0.750 164 E HN 0.407 nan 8.360 nan 0.000 0.458 165 I N -0.267 120.178 120.570 -0.209 0.000 2.163 165 I HA -0.234 4.012 4.170 0.127 0.000 0.240 165 I C 2.045 178.267 176.117 0.175 0.000 1.081 165 I CA 1.194 62.395 61.300 -0.165 0.000 1.353 165 I CB -0.471 37.266 38.000 -0.439 0.000 1.054 165 I HN 0.308 nan 8.210 nan 0.000 0.407 166 W N 0.893 122.320 121.300 0.212 0.000 2.338 166 W HA -0.256 4.478 4.660 0.123 0.000 0.304 166 W C 2.488 179.124 176.519 0.195 0.000 1.212 166 W CA 0.619 58.090 57.345 0.211 0.000 1.264 166 W CB -0.727 28.788 29.460 0.092 0.000 1.142 166 W HN 0.182 nan 8.180 nan 0.000 0.512 167 N N 0.806 119.719 118.700 0.355 0.000 2.104 167 N HA -0.195 4.621 4.740 0.127 0.000 0.190 167 N C 1.150 176.785 175.510 0.210 0.000 1.024 167 N CA 2.049 55.267 53.050 0.280 0.000 0.853 167 N CB -0.463 38.160 38.487 0.228 0.000 1.008 167 N HN -0.053 nan 8.380 nan 0.000 0.424 168 D N -0.745 119.721 120.400 0.110 0.000 2.144 168 D HA -0.110 4.606 4.640 0.127 0.000 0.199 168 D C 1.634 177.868 176.300 -0.110 0.000 0.984 168 D CA 0.785 54.746 54.000 -0.066 0.000 0.834 168 D CB -0.397 40.312 40.800 -0.151 0.000 0.955 168 D HN 0.334 nan 8.370 nan 0.000 0.465 169 F N 1.069 121.042 119.950 0.037 0.000 2.171 169 F HA -0.073 4.530 4.527 0.128 0.000 0.300 169 F C 2.534 178.320 175.800 -0.022 0.000 1.090 169 F CA 0.987 59.006 58.000 0.032 0.000 1.293 169 F CB 0.007 39.074 39.000 0.112 0.000 1.013 169 F HN -0.163 nan 8.300 nan 0.000 0.486 170 R N -0.039 120.571 120.500 0.183 0.000 2.096 170 R HA -0.189 4.227 4.340 0.127 0.000 0.235 170 R C 2.124 178.361 176.300 -0.106 0.000 1.127 170 R CA 1.579 57.721 56.100 0.070 0.000 0.968 170 R CB -0.490 29.886 30.300 0.127 0.000 0.861 170 R HN 0.369 nan 8.270 nan 0.000 0.440 171 E N 0.813 120.790 120.200 -0.372 0.000 2.077 171 E HA -0.176 4.250 4.350 0.127 0.000 0.193 171 E C 1.876 178.237 176.600 -0.397 0.000 0.989 171 E CA 1.186 57.059 56.400 -0.877 0.000 0.800 171 E CB -0.023 28.765 29.700 -1.520 0.000 0.746 171 E HN 0.363 nan 8.360 nan 0.000 0.452 172 A N 0.998 123.677 122.820 -0.236 0.000 1.969 172 A HA 0.010 4.406 4.320 0.127 0.000 0.218 172 A C 2.345 179.930 177.584 0.002 0.000 1.169 172 A CA 1.494 53.468 52.037 -0.106 0.000 0.635 172 A CB -0.575 18.378 19.000 -0.078 0.000 0.810 172 A HN 0.417 nan 8.150 nan 0.000 0.445 173 A N -0.304 122.523 122.820 0.012 0.000 1.929 173 A HA -0.078 4.319 4.320 0.127 0.000 0.216 173 A C 1.958 179.583 177.584 0.069 0.000 1.176 173 A CA 1.958 54.023 52.037 0.048 0.000 0.628 173 A CB -0.390 18.626 19.000 0.026 0.000 0.816 173 A HN 0.477 nan 8.150 nan 0.000 0.444 174 E N 0.469 120.683 120.200 0.023 0.000 2.106 174 E HA -0.044 4.382 4.350 0.127 0.000 0.192 174 E C 1.972 178.628 176.600 0.093 0.000 0.984 174 E CA 1.475 57.910 56.400 0.060 0.000 0.806 174 E CB -0.458 29.274 29.700 0.053 0.000 0.750 174 E HN 0.455 nan 8.360 nan 0.000 0.458 175 A N 0.363 123.222 122.820 0.064 0.000 1.902 175 A HA -0.221 4.175 4.320 0.127 0.000 0.217 175 A C 2.301 179.990 177.584 0.175 0.000 1.181 175 A CA 1.738 53.829 52.037 0.090 0.000 0.623 175 A CB -0.985 18.040 19.000 0.041 0.000 0.818 175 A HN 0.484 nan 8.150 nan 0.000 0.443 176 H N -0.063 119.075 119.070 0.114 0.000 2.353 176 H HA -0.052 4.580 4.556 0.127 0.000 0.300 176 H C 2.324 177.779 175.328 0.211 0.000 1.090 176 H CA 1.864 58.015 56.048 0.171 0.000 1.327 176 H CB -0.055 29.690 29.762 -0.028 0.000 1.383 176 H HN 0.459 nan 8.280 nan 0.000 0.508 177 R N 0.162 120.817 120.500 0.258 0.000 2.073 177 R HA -0.120 4.296 4.340 0.127 0.000 0.234 177 R C 2.669 179.056 176.300 0.144 0.000 1.134 177 R CA 1.593 57.795 56.100 0.170 0.000 0.952 177 R CB -0.099 30.257 30.300 0.093 0.000 0.850 177 R HN 0.515 nan 8.270 nan 0.000 0.433 178 Q N -0.097 119.786 119.800 0.137 0.000 2.119 178 Q HA -0.107 4.309 4.340 0.127 0.000 0.201 178 Q C 2.199 178.288 176.000 0.149 0.000 0.972 178 Q CA 1.260 57.135 55.803 0.121 0.000 0.847 178 Q CB 0.070 28.866 28.738 0.097 0.000 0.903 178 Q HN 0.175 nan 8.270 nan 0.000 0.433 179 V N 1.919 121.936 119.914 0.172 0.000 2.307 179 V HA -0.283 3.913 4.120 0.127 0.000 0.245 179 V C 2.477 178.681 176.094 0.184 0.000 1.045 179 V CA 2.224 64.633 62.300 0.182 0.000 1.024 179 V CB -0.687 31.214 31.823 0.130 0.000 0.651 179 V HN 0.448 nan 8.190 nan 0.000 0.449 180 R N 1.037 121.677 120.500 0.233 0.000 2.092 180 R HA -0.202 4.214 4.340 0.127 0.000 0.231 180 R C 2.245 178.553 176.300 0.012 0.000 1.119 180 R CA 2.023 58.238 56.100 0.192 0.000 0.970 180 R CB -0.551 29.949 30.300 0.333 0.000 0.864 180 R HN 0.442 nan 8.270 nan 0.000 0.440 181 K N 0.156 120.588 120.400 0.053 0.000 2.057 181 K HA -0.236 4.160 4.320 0.127 0.000 0.207 181 K C 2.059 178.688 176.600 0.049 0.000 1.049 181 K CA 1.532 57.833 56.287 0.023 0.000 0.931 181 K CB -0.347 32.191 32.500 0.062 0.000 0.714 181 K HN 0.254 nan 8.250 nan 0.000 0.440 182 Y N 1.112 121.400 120.300 -0.020 0.000 2.114 182 Y HA -0.211 4.414 4.550 0.126 0.000 0.284 182 Y C 1.838 177.590 175.900 -0.246 0.000 1.143 182 Y CA 1.423 59.538 58.100 0.025 0.000 1.135 182 Y CB -0.594 37.956 38.460 0.150 0.000 0.980 182 Y HN -0.152 nan 8.280 nan 0.000 0.499 183 V N 0.931 120.559 119.914 -0.477 0.000 2.332 183 V HA -0.402 3.794 4.120 0.127 0.000 0.248 183 V C 2.464 177.945 176.094 -1.022 0.000 1.055 183 V CA 2.522 64.129 62.300 -1.155 0.000 1.038 183 V CB -0.763 30.753 31.823 -0.512 0.000 0.651 183 V HN 0.483 nan 8.190 nan 0.000 0.450 184 M N 0.672 120.003 119.600 -0.448 0.000 2.279 184 M HA -0.137 4.419 4.480 0.127 0.000 0.264 184 M C 2.297 178.459 176.300 -0.230 0.000 1.062 184 M CA 1.942 57.084 55.300 -0.264 0.000 1.099 184 M CB -0.551 31.943 32.600 -0.177 0.000 1.394 184 M HN 0.578 nan 8.290 nan 0.000 0.426 185 S N 0.186 115.725 115.700 -0.269 0.000 2.453 185 S HA -0.090 4.456 4.470 0.127 0.000 0.231 185 S C 1.484 176.080 174.600 -0.006 0.000 1.005 185 S CA 0.512 58.663 58.200 -0.082 0.000 0.949 185 S CB -0.496 62.727 63.200 0.039 0.000 0.774 185 S HN 0.819 nan 8.310 nan 0.000 0.510 186 W N 0.076 121.340 121.300 -0.060 0.000 2.741 186 W HA 0.506 5.242 4.660 0.127 0.000 0.317 186 W C 0.273 176.788 176.519 -0.007 0.000 1.029 186 W CA -0.933 56.379 57.345 -0.055 0.000 1.511 186 W CB -0.280 29.097 29.460 -0.139 0.000 1.025 186 W HN 0.107 nan 8.180 nan 0.000 0.554 187 I N 4.349 124.846 120.570 -0.122 0.000 2.668 187 I HA 0.044 4.290 4.170 0.127 0.000 0.285 187 I C -0.293 175.991 176.117 0.279 0.000 1.168 187 I CA 1.093 62.461 61.300 0.113 0.000 1.424 187 I CB 0.414 38.347 38.000 -0.112 0.000 1.377 187 I HN -0.190 nan 8.210 nan 0.000 0.560 188 K N 8.076 128.607 120.400 0.219 0.000 2.551 188 K HA 0.486 4.882 4.320 0.127 0.000 0.269 188 K C -2.696 173.782 176.600 -0.204 0.000 0.949 188 K CA -1.561 54.663 56.287 -0.105 0.000 0.849 188 K CB 1.771 34.239 32.500 -0.054 0.000 1.411 188 K HN 0.287 nan 8.250 nan 0.000 0.432 189 P HA 0.036 nan 4.420 nan 0.000 0.269 189 P C 0.606 177.851 177.300 -0.092 0.000 1.215 189 P CA 0.774 63.729 63.100 -0.241 0.000 0.780 189 P CB 0.611 32.145 31.700 -0.276 0.000 0.898 190 G N 0.952 109.745 108.800 -0.013 0.000 2.313 190 G HA2 -0.203 3.833 3.960 0.127 0.000 0.215 190 G HA3 -0.203 3.833 3.960 0.127 0.000 0.215 190 G C 0.204 175.122 174.900 0.030 0.000 1.023 190 G CA -0.168 44.935 45.100 0.005 0.000 0.626 190 G HN 0.473 nan 8.290 nan 0.000 0.503 191 M N 2.719 122.349 119.600 0.050 0.000 2.242 191 M HA 0.437 4.993 4.480 0.127 0.000 0.344 191 M C 1.305 177.656 176.300 0.086 0.000 1.140 191 M CA 0.507 55.852 55.300 0.074 0.000 1.160 191 M CB 0.906 33.581 32.600 0.125 0.000 1.491 191 M HN 0.475 nan 8.290 nan 0.000 0.459 192 T N -0.438 114.162 114.554 0.078 0.000 2.882 192 T HA 0.231 4.658 4.350 0.127 0.000 0.287 192 T C 1.186 175.954 174.700 0.114 0.000 1.014 192 T CA -0.956 61.196 62.100 0.088 0.000 1.049 192 T CB 0.861 69.772 68.868 0.072 0.000 1.001 192 T HN 0.571 nan 8.240 nan 0.000 0.525 193 M N 0.996 120.678 119.600 0.135 0.000 2.213 193 M HA 0.059 4.615 4.480 0.127 0.000 0.263 193 M C 2.151 178.522 176.300 0.119 0.000 1.062 193 M CA 1.157 56.552 55.300 0.159 0.000 1.105 193 M CB -1.476 31.269 32.600 0.240 0.000 1.385 193 M HN 0.688 nan 8.290 nan 0.000 0.417 194 I N -0.008 120.621 120.570 0.099 0.000 2.202 194 I HA -0.277 3.969 4.170 0.127 0.000 0.242 194 I C 2.238 178.400 176.117 0.075 0.000 1.091 194 I CA 1.235 62.581 61.300 0.077 0.000 1.368 194 I CB -0.342 37.700 38.000 0.070 0.000 1.058 194 I HN 0.359 nan 8.210 nan 0.000 0.410 195 E N 0.907 121.147 120.200 0.066 0.000 2.085 195 E HA -0.225 4.201 4.350 0.127 0.000 0.194 195 E C 2.251 178.883 176.600 0.054 0.000 0.994 195 E CA 1.353 57.775 56.400 0.036 0.000 0.801 195 E CB -0.078 29.634 29.700 0.020 0.000 0.743 195 E HN 0.482 nan 8.360 nan 0.000 0.453 196 I N 0.479 121.133 120.570 0.139 0.000 2.179 196 I HA -0.324 3.922 4.170 0.127 0.000 0.242 196 I C 2.419 178.681 176.117 0.241 0.000 1.088 196 I CA 0.785 62.248 61.300 0.272 0.000 1.357 196 I CB -0.271 37.890 38.000 0.268 0.000 1.051 196 I HN 0.261 nan 8.210 nan 0.000 0.409 197 C N 0.563 119.953 119.300 0.150 0.000 2.440 197 C HA -0.113 4.423 4.460 0.127 0.000 0.278 197 C C 2.663 177.734 174.990 0.135 0.000 1.295 197 C CA 0.683 59.776 59.018 0.126 0.000 1.738 197 C CB -1.050 26.741 27.740 0.084 0.000 1.987 197 C HN 0.488 nan 8.230 nan 0.000 0.492 198 E N 0.718 120.984 120.200 0.110 0.000 2.072 198 E HA -0.218 4.208 4.350 0.127 0.000 0.191 198 E C 2.183 178.823 176.600 0.067 0.000 0.985 198 E CA 0.911 57.367 56.400 0.093 0.000 0.801 198 E CB -0.190 29.549 29.700 0.065 0.000 0.750 198 E HN 0.588 nan 8.360 nan 0.000 0.452 199 K N 1.101 121.518 120.400 0.028 0.000 2.097 199 K HA -0.123 4.273 4.320 0.127 0.000 0.205 199 K C 2.246 178.954 176.600 0.179 0.000 1.050 199 K CA 0.657 56.923 56.287 -0.035 0.000 0.938 199 K CB -0.029 32.209 32.500 -0.435 0.000 0.718 199 K HN 0.096 nan 8.250 nan 0.000 0.442 200 L N 1.039 122.421 121.223 0.265 0.000 2.005 200 L HA -0.171 4.245 4.340 0.127 0.000 0.207 200 L C 1.905 178.828 176.870 0.089 0.000 1.072 200 L CA 1.610 56.582 54.840 0.219 0.000 0.744 200 L CB -0.175 41.913 42.059 0.050 0.000 0.895 200 L HN 0.225 nan 8.230 nan 0.000 0.433 201 E N -0.152 120.100 120.200 0.088 0.000 2.110 201 E HA -0.242 4.184 4.350 0.127 0.000 0.193 201 E C 1.744 178.371 176.600 0.045 0.000 0.988 201 E CA 1.354 57.802 56.400 0.080 0.000 0.804 201 E CB -0.078 29.719 29.700 0.162 0.000 0.745 201 E HN 0.538 nan 8.360 nan 0.000 0.458 202 D N 0.151 120.586 120.400 0.058 0.000 2.123 202 D HA -0.168 4.548 4.640 0.127 0.000 0.196 202 D C 1.989 178.304 176.300 0.025 0.000 0.992 202 D CA 0.814 54.831 54.000 0.029 0.000 0.833 202 D CB -0.524 40.294 40.800 0.030 0.000 0.954 202 D HN 0.207 nan 8.370 nan 0.000 0.455 203 C N -0.134 119.208 119.300 0.071 0.000 2.453 203 C HA -0.063 4.473 4.460 0.127 0.000 0.277 203 C C 2.988 177.987 174.990 0.015 0.000 1.262 203 C CA 1.377 60.415 59.018 0.032 0.000 1.718 203 C CB -0.973 26.835 27.740 0.114 0.000 2.031 203 C HN 0.255 nan 8.230 nan 0.000 0.480 204 S N -0.008 115.711 115.700 0.031 0.000 2.359 204 S HA -0.190 4.356 4.470 0.127 0.000 0.224 204 S C 2.134 176.735 174.600 0.001 0.000 1.035 204 S CA 1.597 59.816 58.200 0.032 0.000 1.018 204 S CB -0.444 62.783 63.200 0.046 0.000 0.876 204 S HN 0.730 nan 8.310 nan 0.000 0.448 205 R N 0.576 121.061 120.500 -0.024 0.000 2.105 205 R HA -0.069 4.347 4.340 0.127 0.000 0.239 205 R C 2.497 178.768 176.300 -0.047 0.000 1.135 205 R CA 1.631 57.698 56.100 -0.056 0.000 0.967 205 R CB -0.245 30.009 30.300 -0.076 0.000 0.861 205 R HN 0.445 nan 8.270 nan 0.000 0.442 206 K N 0.427 120.806 120.400 -0.035 0.000 2.062 206 K HA -0.038 4.358 4.320 0.127 0.000 0.205 206 K C 2.133 178.717 176.600 -0.027 0.000 1.051 206 K CA 0.995 57.262 56.287 -0.034 0.000 0.941 206 K CB -0.040 32.436 32.500 -0.039 0.000 0.719 206 K HN 0.145 nan 8.250 nan 0.000 0.440 207 L N 0.361 121.573 121.223 -0.019 0.000 2.109 207 L HA -0.099 4.317 4.340 0.127 0.000 0.207 207 L C 2.254 179.116 176.870 -0.013 0.000 1.086 207 L CA 0.520 55.357 54.840 -0.004 0.000 0.760 207 L CB -0.253 41.815 42.059 0.015 0.000 0.910 207 L HN 0.128 nan 8.230 nan 0.000 0.437 208 I N 0.344 120.894 120.570 -0.033 0.000 3.428 208 I HA -0.096 4.150 4.170 0.127 0.000 0.286 208 I C 1.147 177.212 176.117 -0.085 0.000 1.287 208 I CA 0.385 61.639 61.300 -0.076 0.000 1.396 208 I CB -0.453 37.488 38.000 -0.099 0.000 1.062 208 I HN 0.163 nan 8.210 nan 0.000 0.471 209 K N 2.132 122.498 120.400 -0.056 0.000 3.393 209 K HA -0.255 4.141 4.320 0.127 0.000 0.272 209 K C 0.176 176.735 176.600 -0.068 0.000 1.004 209 K CA 0.524 56.782 56.287 -0.047 0.000 0.764 209 K CB -1.295 31.189 32.500 -0.027 0.000 1.373 209 K HN 0.551 nan 8.250 nan 0.000 0.458 210 E N 1.287 121.440 120.200 -0.079 0.000 2.708 210 E HA -0.170 4.256 4.350 0.127 0.000 0.260 210 E C -0.335 176.224 176.600 -0.068 0.000 0.937 210 E CA 0.728 57.074 56.400 -0.090 0.000 0.953 210 E CB 0.266 29.910 29.700 -0.094 0.000 0.915 210 E HN 0.461 nan 8.360 nan 0.000 0.487 211 N N 3.958 122.621 118.700 -0.062 0.000 2.722 211 N HA 0.176 4.992 4.740 0.127 0.000 0.242 211 N C 0.140 175.639 175.510 -0.018 0.000 1.398 211 N CA 0.181 53.208 53.050 -0.038 0.000 0.755 211 N CB 0.248 38.717 38.487 -0.029 0.000 1.268 211 N HN 0.769 nan 8.380 nan 0.000 0.522 212 G N 1.799 110.582 108.800 -0.029 0.000 2.634 212 G HA2 -0.337 3.700 3.960 0.127 0.000 0.309 212 G HA3 -0.337 3.699 3.960 0.127 0.000 0.309 212 G C 0.564 175.495 174.900 0.053 0.000 1.265 212 G CA 0.479 45.567 45.100 -0.020 0.000 0.998 212 G HN 0.404 nan 8.290 nan 0.000 0.551 213 L N 1.081 122.348 121.223 0.074 0.000 2.591 213 L HA 0.186 4.602 4.340 0.127 0.000 0.228 213 L C 2.308 179.387 176.870 0.349 0.000 1.133 213 L CA 0.768 55.726 54.840 0.198 0.000 0.880 213 L CB -0.336 41.744 42.059 0.035 0.000 1.033 213 L HN 0.512 nan 8.230 nan 0.000 0.450 214 N N 0.117 118.932 118.700 0.192 0.000 2.376 214 N HA 0.154 4.970 4.740 0.127 0.000 0.177 214 N C 0.364 175.912 175.510 0.063 0.000 1.024 214 N CA 0.456 53.601 53.050 0.158 0.000 0.893 214 N CB 0.365 38.891 38.487 0.066 0.000 0.980 214 N HN 0.255 nan 8.380 nan 0.000 0.439 215 A N -0.399 122.389 122.820 -0.054 0.000 2.555 215 A HA 0.732 5.128 4.320 0.127 0.000 0.297 215 A C -0.389 176.977 177.584 -0.362 0.000 1.060 215 A CA -0.172 51.661 52.037 -0.340 0.000 0.710 215 A CB 1.036 19.917 19.000 -0.198 0.000 1.282 215 A HN 0.208 nan 8.150 nan 0.000 0.399 216 G N -0.184 108.250 108.800 -0.610 0.000 2.360 216 G HA2 0.486 4.522 3.960 0.127 0.000 0.276 216 G HA3 0.486 4.522 3.960 0.127 0.000 0.276 216 G C -1.514 173.316 174.900 -0.116 0.000 1.256 216 G CA -0.649 44.305 45.100 -0.243 0.000 0.890 216 G HN 1.083 nan 8.290 nan 0.000 0.486 217 L N 1.391 122.621 121.223 0.012 0.000 2.313 217 L HA 0.504 4.920 4.340 0.127 0.000 0.282 217 L C 1.752 178.797 176.870 0.292 0.000 1.092 217 L CA -0.082 54.811 54.840 0.089 0.000 0.831 217 L CB 1.351 43.382 42.059 -0.047 0.000 1.159 217 L HN 0.808 nan 8.230 nan 0.000 0.442 218 A N 4.907 127.859 122.820 0.221 0.000 1.968 218 A HA 0.112 4.508 4.320 0.127 0.000 0.217 218 A C 0.512 178.311 177.584 0.357 0.000 1.169 218 A CA 1.056 53.244 52.037 0.253 0.000 0.638 218 A CB -0.127 18.959 19.000 0.144 0.000 0.812 218 A HN 0.729 nan 8.150 nan 0.000 0.446 219 F N -5.456 114.715 119.950 0.370 0.000 2.773 219 F HA 0.646 5.249 4.527 0.126 0.000 0.314 219 F C -3.485 172.443 175.800 0.214 0.000 1.160 219 F CA -2.887 55.250 58.000 0.227 0.000 0.920 219 F CB 0.290 39.329 39.000 0.064 0.000 1.323 219 F HN -0.316 nan 8.300 nan 0.000 0.457 220 P HA 0.143 nan 4.420 nan 0.000 0.268 220 P C -0.569 176.766 177.300 0.057 0.000 1.208 220 P CA -0.036 62.755 63.100 -0.515 0.000 0.777 220 P CB 0.585 31.572 31.700 -1.188 0.000 0.875 221 T N 2.186 116.785 114.554 0.075 0.000 2.750 221 T HA 0.303 4.729 4.350 0.127 0.000 0.286 221 T C 0.887 175.678 174.700 0.153 0.000 0.911 221 T CA -0.136 62.080 62.100 0.194 0.000 1.130 221 T CB -0.379 68.573 68.868 0.140 0.000 0.873 221 T HN 0.480 nan 8.240 nan 0.000 0.536 222 G N 1.168 110.127 108.800 0.266 0.000 2.403 222 G HA2 0.384 4.420 3.960 0.127 0.000 0.259 222 G HA3 0.384 4.420 3.960 0.127 0.000 0.259 222 G C 0.642 175.613 174.900 0.119 0.000 1.244 222 G CA -0.739 44.488 45.100 0.211 0.000 0.849 222 G HN 0.992 nan 8.290 nan 0.000 0.532 223 C N 0.182 119.556 119.300 0.124 0.000 3.359 223 C HA 0.502 5.038 4.460 0.127 0.000 0.279 223 C C 0.542 175.673 174.990 0.236 0.000 2.476 223 C CA -1.191 57.899 59.018 0.120 0.000 1.566 223 C CB -1.184 26.631 27.740 0.123 0.000 3.185 223 C HN 0.538 nan 8.230 nan 0.000 0.435 224 S N 1.867 117.686 115.700 0.198 0.000 2.563 224 S HA 0.359 4.905 4.470 0.127 0.000 0.294 224 S C -0.049 174.540 174.600 -0.018 0.000 1.279 224 S CA 0.441 58.721 58.200 0.133 0.000 1.069 224 S CB 0.271 63.497 63.200 0.044 0.000 0.828 224 S HN 0.642 nan 8.310 nan 0.000 0.497 225 L N 4.022 125.180 121.223 -0.109 0.000 2.317 225 L HA 0.436 4.852 4.340 0.127 0.000 0.281 225 L C 0.868 177.660 176.870 -0.130 0.000 1.024 225 L CA -0.850 53.915 54.840 -0.125 0.000 0.810 225 L CB 0.759 42.737 42.059 -0.136 0.000 1.240 225 L HN 0.670 nan 8.230 nan 0.000 0.427 226 N N 2.384 121.020 118.700 -0.107 0.000 1.518 226 N HA -0.344 4.472 4.740 0.127 0.000 0.146 226 N C 1.023 176.467 175.510 -0.110 0.000 0.621 226 N CA 2.042 55.053 53.050 -0.065 0.000 1.108 226 N CB -0.956 37.511 38.487 -0.033 0.000 1.310 226 N HN 0.942 nan 8.380 nan 0.000 0.457 227 N N 1.916 120.522 118.700 -0.156 0.000 2.381 227 N HA -0.063 4.754 4.740 0.127 0.000 0.182 227 N C 0.289 175.692 175.510 -0.179 0.000 1.025 227 N CA 1.036 53.978 53.050 -0.180 0.000 0.888 227 N CB -0.669 37.706 38.487 -0.187 0.000 0.965 227 N HN 0.491 nan 8.380 nan 0.000 0.438 228 c N 0.981 119.476 118.600 -0.175 0.000 2.499 228 c HA 0.574 5.220 4.570 0.127 0.000 0.386 228 c C 1.758 175.758 174.090 -0.149 0.000 1.293 228 c CA -0.382 55.837 56.329 -0.184 0.000 1.884 228 c CB 0.253 42.655 42.510 -0.180 0.000 2.509 228 c HN 0.545 nan 8.230 nan 0.000 0.566 229 A N 2.585 125.295 122.820 -0.183 0.000 2.014 229 A HA 0.672 5.068 4.320 0.127 0.000 0.210 229 A C 0.860 178.388 177.584 -0.093 0.000 1.188 229 A CA 0.964 52.921 52.037 -0.134 0.000 0.731 229 A CB 0.047 18.881 19.000 -0.277 0.000 0.858 229 A HN 1.182 nan 8.150 nan 0.000 0.464 230 A N -2.951 119.743 122.820 -0.211 0.000 2.586 230 A HA 0.584 4.980 4.320 0.127 0.000 0.290 230 A C 0.058 177.529 177.584 -0.189 0.000 1.086 230 A CA 0.104 52.018 52.037 -0.205 0.000 0.665 230 A CB -0.231 18.503 19.000 -0.443 0.000 1.279 230 A HN 0.685 nan 8.150 nan 0.000 0.423 231 H N -2.255 116.648 119.070 -0.280 0.000 2.958 231 H HA -0.235 4.397 4.556 0.126 0.000 0.274 231 H C -0.596 174.407 175.328 -0.541 0.000 1.184 231 H CA 1.369 57.017 56.048 -0.666 0.000 1.143 231 H CB -1.402 28.005 29.762 -0.592 0.000 1.297 231 H HN 0.746 nan 8.280 nan 0.000 0.356 232 Y N 0.776 120.996 120.300 -0.133 0.000 2.331 232 Y HA 0.518 5.144 4.550 0.127 0.000 0.338 232 Y C -0.308 175.664 175.900 0.121 0.000 0.992 232 Y CA -0.251 57.837 58.100 -0.019 0.000 1.121 232 Y CB 2.030 40.471 38.460 -0.031 0.000 1.184 232 Y HN 0.119 nan 8.280 nan 0.000 0.469 233 T N 8.613 122.686 114.554 -0.802 0.000 2.956 233 T HA 0.419 4.845 4.350 0.127 0.000 0.312 233 T C -3.119 171.074 174.700 -0.845 0.000 1.151 233 T CA -1.899 59.766 62.100 -0.725 0.000 1.024 233 T CB 1.544 70.244 68.868 -0.280 0.000 1.140 233 T HN 0.539 nan 8.240 nan 0.000 0.473 234 P HA 0.257 nan 4.420 nan 0.000 0.271 234 P C -0.694 176.551 177.300 -0.090 0.000 1.218 234 P CA -0.359 62.610 63.100 -0.219 0.000 0.780 234 P CB 0.662 32.354 31.700 -0.013 0.000 0.901 235 N N -0.042 118.663 118.700 0.009 0.000 2.502 235 N HA 0.389 5.205 4.740 0.127 0.000 0.280 235 N C -0.130 175.422 175.510 0.071 0.000 1.223 235 N CA -0.581 52.500 53.050 0.052 0.000 0.966 235 N CB 0.668 39.209 38.487 0.090 0.000 1.203 235 N HN 0.428 nan 8.380 nan 0.000 0.565 236 A N -0.557 122.317 122.820 0.088 0.000 2.561 236 A HA 0.397 4.793 4.320 0.127 0.000 0.234 236 A C 1.316 178.941 177.584 0.070 0.000 1.055 236 A CA 0.903 52.990 52.037 0.083 0.000 0.756 236 A CB -0.863 18.192 19.000 0.091 0.000 0.986 236 A HN 0.963 nan 8.150 nan 0.000 0.505 237 G N 1.201 110.040 108.800 0.064 0.000 2.205 237 G HA2 -0.233 3.803 3.960 0.127 0.000 0.261 237 G HA3 -0.233 3.803 3.960 0.127 0.000 0.261 237 G C 0.192 175.131 174.900 0.065 0.000 0.980 237 G CA 0.462 45.596 45.100 0.057 0.000 0.632 237 G HN 1.070 nan 8.290 nan 0.000 0.533 238 D N 1.596 122.044 120.400 0.080 0.000 2.382 238 D HA 0.346 5.062 4.640 0.127 0.000 0.259 238 D C 1.840 178.195 176.300 0.091 0.000 1.224 238 D CA 0.909 54.969 54.000 0.100 0.000 0.894 238 D CB 0.727 41.610 40.800 0.138 0.000 1.127 238 D HN 0.383 nan 8.370 nan 0.000 0.487 239 T N -0.125 114.475 114.554 0.077 0.000 3.144 239 T HA 0.053 4.479 4.350 0.127 0.000 0.249 239 T C 0.793 175.534 174.700 0.070 0.000 1.089 239 T CA -0.427 61.712 62.100 0.066 0.000 0.989 239 T CB -0.249 68.649 68.868 0.049 0.000 0.992 239 T HN 0.204 nan 8.240 nan 0.000 0.540 240 T N 2.730 117.337 114.554 0.088 0.000 2.908 240 T HA 0.311 4.737 4.350 0.127 0.000 0.301 240 T C -0.070 174.682 174.700 0.087 0.000 1.019 240 T CA -0.104 62.045 62.100 0.082 0.000 1.152 240 T CB 0.714 69.640 68.868 0.097 0.000 0.966 240 T HN 0.160 nan 8.240 nan 0.000 0.540 241 V N 4.701 124.657 119.914 0.070 0.000 2.495 241 V HA 0.332 4.528 4.120 0.127 0.000 0.298 241 V C 0.048 176.190 176.094 0.080 0.000 1.031 241 V CA -1.032 61.312 62.300 0.073 0.000 0.871 241 V CB 1.786 33.642 31.823 0.056 0.000 0.988 241 V HN 0.709 nan 8.190 nan 0.000 0.432 242 L N 5.710 126.993 121.223 0.099 0.000 2.462 242 L HA 0.266 4.682 4.340 0.127 0.000 0.272 242 L C 0.188 177.124 176.870 0.110 0.000 1.166 242 L CA 0.860 55.775 54.840 0.125 0.000 0.880 242 L CB 0.398 42.560 42.059 0.172 0.000 1.142 242 L HN 0.626 nan 8.230 nan 0.000 0.473 243 Q N 3.369 123.250 119.800 0.136 0.000 2.248 243 Q HA 0.067 4.483 4.340 0.127 0.000 0.263 243 Q C 0.261 176.394 176.000 0.222 0.000 1.007 243 Q CA -0.491 55.399 55.803 0.145 0.000 0.877 243 Q CB 0.925 29.744 28.738 0.135 0.000 1.315 243 Q HN 0.739 nan 8.270 nan 0.000 0.454 244 Y N 1.736 122.092 120.300 0.093 0.000 2.207 244 Y HA -0.221 4.405 4.550 0.127 0.000 0.287 244 Y C 0.824 176.901 175.900 0.296 0.000 1.156 244 Y CA 2.115 60.306 58.100 0.152 0.000 1.182 244 Y CB 0.404 38.904 38.460 0.066 0.000 0.979 244 Y HN 0.569 nan 8.280 nan 0.000 0.521 245 D N 0.278 120.771 120.400 0.156 0.000 2.328 245 D HA 0.009 4.725 4.640 0.127 0.000 0.221 245 D C -0.362 176.054 176.300 0.194 0.000 1.072 245 D CA 0.276 54.358 54.000 0.136 0.000 0.850 245 D CB -0.178 40.741 40.800 0.199 0.000 0.922 245 D HN 0.354 nan 8.370 nan 0.000 0.516 246 D N 0.688 121.172 120.400 0.139 0.000 2.341 246 D HA 0.199 4.915 4.640 0.127 0.000 0.245 246 D C 0.156 176.360 176.300 -0.160 0.000 1.106 246 D CA -0.166 53.858 54.000 0.041 0.000 0.905 246 D CB 1.801 42.652 40.800 0.085 0.000 1.202 246 D HN 0.045 nan 8.370 nan 0.000 0.426 247 I N 1.898 122.294 120.570 -0.291 0.000 2.437 247 I HA 0.203 4.449 4.170 0.127 0.000 0.279 247 I C -1.159 174.787 176.117 -0.285 0.000 1.028 247 I CA -0.531 60.489 61.300 -0.467 0.000 1.142 247 I CB 0.519 38.055 38.000 -0.773 0.000 1.266 247 I HN 0.267 nan 8.210 nan 0.000 0.461 248 C N 7.558 126.700 119.300 -0.264 0.000 2.273 248 C HA 0.533 5.070 4.460 0.127 0.000 0.328 248 C C -0.079 174.745 174.990 -0.277 0.000 1.275 248 C CA -0.553 58.346 59.018 -0.198 0.000 1.704 248 C CB 0.073 27.739 27.740 -0.122 0.000 2.326 248 C HN 0.697 nan 8.230 nan 0.000 0.517 249 K N 6.247 126.506 120.400 -0.236 0.000 2.268 249 K HA 0.478 4.874 4.320 0.127 0.000 0.276 249 K C -0.229 176.197 176.600 -0.291 0.000 1.080 249 K CA -0.106 55.992 56.287 -0.315 0.000 0.910 249 K CB 0.250 32.624 32.500 -0.209 0.000 1.163 249 K HN 0.557 nan 8.250 nan 0.000 0.465 250 I N 2.969 123.220 120.570 -0.532 0.000 2.322 250 I HA 0.110 4.356 4.170 0.127 0.000 0.292 250 I C -0.255 175.714 176.117 -0.247 0.000 1.060 250 I CA -0.185 60.849 61.300 -0.444 0.000 1.309 250 I CB 0.698 38.206 38.000 -0.821 0.000 1.415 250 I HN 0.524 nan 8.210 nan 0.000 0.492 251 D N 8.797 129.247 120.400 0.085 0.000 2.469 251 D HA 0.410 5.126 4.640 0.127 0.000 0.251 251 D C -1.055 175.582 176.300 0.561 0.000 1.173 251 D CA -0.242 53.914 54.000 0.260 0.000 0.882 251 D CB 0.820 41.735 40.800 0.192 0.000 1.129 251 D HN 0.256 nan 8.370 nan 0.000 0.549 252 F N 0.746 120.925 119.950 0.382 0.000 2.603 252 F HA 0.914 5.518 4.527 0.128 0.000 0.317 252 F C -0.205 175.568 175.800 -0.044 0.000 1.066 252 F CA -1.033 57.083 58.000 0.193 0.000 0.941 252 F CB 1.727 40.775 39.000 0.080 0.000 1.291 252 F HN 0.203 nan 8.300 nan 0.000 0.472 253 G N 0.101 108.418 108.800 -0.805 0.000 2.563 253 G HA2 0.628 4.664 3.960 0.127 0.000 0.302 253 G HA3 0.628 4.664 3.960 0.127 0.000 0.302 253 G C -1.563 173.196 174.900 -0.234 0.000 1.301 253 G CA -0.777 43.848 45.100 -0.790 0.000 0.965 253 G HN 0.998 nan 8.290 nan 0.000 0.480 254 T N -1.651 112.891 114.554 -0.020 0.000 2.916 254 T HA 0.819 5.245 4.350 0.127 0.000 0.292 254 T C -0.635 174.112 174.700 0.079 0.000 1.064 254 T CA -0.848 61.281 62.100 0.048 0.000 1.011 254 T CB 2.016 70.929 68.868 0.074 0.000 1.152 254 T HN 1.349 nan 8.240 nan 0.000 0.510 255 H N -0.809 118.231 119.070 -0.051 0.000 3.064 255 H HA 0.715 5.347 4.556 0.126 0.000 0.352 255 H C -1.997 173.246 175.328 -0.142 0.000 1.260 255 H CA -1.343 54.634 56.048 -0.118 0.000 1.160 255 H CB 1.075 30.771 29.762 -0.109 0.000 1.879 255 H HN 0.608 nan 8.280 nan 0.000 0.544 256 I N 2.358 122.810 120.570 -0.197 0.000 2.447 256 I HA 0.241 4.487 4.170 0.127 0.000 0.287 256 I C 0.184 176.236 176.117 -0.108 0.000 1.023 256 I CA -0.414 60.761 61.300 -0.208 0.000 1.083 256 I CB 1.141 39.004 38.000 -0.230 0.000 1.245 256 I HN 1.010 nan 8.210 nan 0.000 0.434 257 S N 4.425 120.134 115.700 0.015 0.000 3.581 257 S HA -0.212 4.334 4.470 0.127 0.000 0.354 257 S C 1.313 175.718 174.600 -0.325 0.000 1.059 257 S CA 1.163 59.371 58.200 0.013 0.000 1.060 257 S CB -1.196 61.987 63.200 -0.028 0.000 0.908 257 S HN 1.434 nan 8.310 nan 0.000 0.475 258 G N -0.069 108.402 108.800 -0.547 0.000 2.184 258 G HA2 -0.321 3.715 3.960 0.127 0.000 0.264 258 G HA3 -0.321 3.715 3.960 0.127 0.000 0.264 258 G C -0.115 174.371 174.900 -0.689 0.000 0.975 258 G CA 0.232 44.451 45.100 -1.468 0.000 0.642 258 G HN 0.552 nan 8.290 nan 0.000 0.536 259 R N 0.508 120.683 120.500 -0.541 0.000 2.248 259 R HA 0.499 4.915 4.340 0.127 0.000 0.337 259 R C 0.626 176.581 176.300 -0.575 0.000 1.106 259 R CA -0.542 55.010 56.100 -0.912 0.000 0.959 259 R CB -0.055 29.376 30.300 -1.449 0.000 1.075 259 R HN 0.435 nan 8.270 nan 0.000 0.480 260 I N 3.733 124.213 120.570 -0.151 0.000 2.396 260 I HA 0.229 4.475 4.170 0.127 0.000 0.292 260 I C 0.435 176.737 176.117 0.309 0.000 0.999 260 I CA -0.491 60.890 61.300 0.134 0.000 1.310 260 I CB 1.031 39.152 38.000 0.201 0.000 1.404 260 I HN 0.174 nan 8.210 nan 0.000 0.496 261 I N 5.118 125.816 120.570 0.212 0.000 2.354 261 I HA 0.213 4.459 4.170 0.127 0.000 0.286 261 I C -0.479 175.711 176.117 0.121 0.000 1.007 261 I CA -0.199 61.193 61.300 0.153 0.000 1.167 261 I CB 1.123 39.152 38.000 0.048 0.000 1.320 261 I HN 0.499 nan 8.210 nan 0.000 0.458 262 D N 6.308 126.809 120.400 0.168 0.000 2.427 262 D HA 0.314 5.030 4.640 0.127 0.000 0.226 262 D C -1.166 175.161 176.300 0.044 0.000 1.076 262 D CA 0.005 54.179 54.000 0.290 0.000 0.849 262 D CB 1.152 42.142 40.800 0.316 0.000 1.052 262 D HN 0.520 nan 8.370 nan 0.000 0.515 263 C N 3.666 122.915 119.300 -0.085 0.000 2.686 263 C HA 0.960 5.496 4.460 0.127 0.000 0.318 263 C C -1.198 173.819 174.990 0.046 0.000 1.160 263 C CA -0.084 58.817 59.018 -0.195 0.000 1.396 263 C CB 0.342 27.648 27.740 -0.722 0.000 1.924 263 C HN 0.746 nan 8.230 nan 0.000 0.471 264 A N 3.903 126.779 122.820 0.094 0.000 2.587 264 A HA 0.989 5.385 4.320 0.127 0.000 0.293 264 A C -1.194 176.313 177.584 -0.129 0.000 1.087 264 A CA -0.459 51.605 52.037 0.044 0.000 0.692 264 A CB 1.120 20.056 19.000 -0.106 0.000 1.291 264 A HN 1.664 nan 8.150 nan 0.000 0.407 265 F N -1.413 118.268 119.950 -0.449 0.000 2.664 265 F HA 0.875 5.478 4.527 0.126 0.000 0.317 265 F C -0.377 174.923 175.800 -0.832 0.000 1.108 265 F CA -0.819 56.618 58.000 -0.939 0.000 0.957 265 F CB 1.431 39.923 39.000 -0.847 0.000 1.365 265 F HN 0.382 nan 8.300 nan 0.000 0.475 266 T N 1.718 115.715 114.554 -0.928 0.000 2.823 266 T HA 0.617 5.043 4.350 0.127 0.000 0.279 266 T C -0.930 173.602 174.700 -0.279 0.000 0.998 266 T CA -0.598 61.122 62.100 -0.633 0.000 0.994 266 T CB 1.733 70.204 68.868 -0.660 0.000 0.960 266 T HN 0.558 nan 8.240 nan 0.000 0.448 267 V N 4.193 123.914 119.914 -0.323 0.000 2.435 267 V HA 0.742 4.938 4.120 0.127 0.000 0.290 267 V C 0.424 176.214 176.094 -0.506 0.000 1.030 267 V CA -0.581 61.526 62.300 -0.322 0.000 0.881 267 V CB 1.481 33.127 31.823 -0.297 0.000 0.983 267 V HN 1.159 nan 8.190 nan 0.000 0.445 268 T N 0.637 114.828 114.554 -0.605 0.000 2.864 268 T HA 0.691 5.117 4.350 0.127 0.000 0.299 268 T C -0.230 173.968 174.700 -0.837 0.000 1.166 268 T CA -0.424 61.303 62.100 -0.623 0.000 1.007 268 T CB 1.856 70.581 68.868 -0.239 0.000 1.219 268 T HN 0.202 nan 8.240 nan 0.000 0.506 269 F N -0.665 119.209 119.950 -0.127 0.000 2.819 269 F HA 0.426 5.029 4.527 0.127 0.000 0.325 269 F C 1.002 176.622 175.800 -0.300 0.000 1.041 269 F CA -0.801 57.104 58.000 -0.159 0.000 1.184 269 F CB 0.621 39.528 39.000 -0.154 0.000 1.019 269 F HN 0.436 nan 8.300 nan 0.000 0.590 270 N N 3.373 121.884 118.700 -0.315 0.000 2.422 270 N HA 0.182 4.998 4.740 0.127 0.000 0.266 270 N C -1.875 173.576 175.510 -0.098 0.000 1.007 270 N CA -2.143 50.736 53.050 -0.284 0.000 0.941 270 N CB 1.588 39.823 38.487 -0.420 0.000 1.115 270 N HN -0.106 nan 8.380 nan 0.000 0.492 271 P HA -0.146 nan 4.420 nan 0.000 0.231 271 P C 0.747 177.994 177.300 -0.088 0.000 1.158 271 P CA 0.929 64.015 63.100 -0.023 0.000 0.763 271 P CB 0.183 31.893 31.700 0.017 0.000 0.805 272 K N -0.369 119.901 120.400 -0.216 0.000 2.360 272 K HA -0.146 4.250 4.320 0.127 0.000 0.201 272 K C 1.198 177.582 176.600 -0.359 0.000 1.046 272 K CA 1.165 57.263 56.287 -0.316 0.000 0.945 272 K CB -0.863 31.362 32.500 -0.458 0.000 0.750 272 K HN 0.196 nan 8.250 nan 0.000 0.464 273 Y N 1.348 121.562 120.300 -0.142 0.000 2.466 273 Y HA 0.055 4.681 4.550 0.127 0.000 0.272 273 Y C 1.274 177.118 175.900 -0.094 0.000 1.169 273 Y CA -0.399 57.606 58.100 -0.158 0.000 1.285 273 Y CB 0.194 38.527 38.460 -0.212 0.000 1.078 273 Y HN 0.046 nan 8.280 nan 0.000 0.523 274 D N -0.004 120.426 120.400 0.049 0.000 2.157 274 D HA -0.244 4.472 4.640 0.127 0.000 0.191 274 D C 2.258 178.576 176.300 0.030 0.000 1.004 274 D CA 2.158 56.178 54.000 0.034 0.000 0.854 274 D CB -0.542 40.269 40.800 0.019 0.000 0.936 274 D HN 0.231 nan 8.370 nan 0.000 0.446 275 T N -0.345 114.234 114.554 0.041 0.000 2.951 275 T HA -0.096 4.330 4.350 0.127 0.000 0.268 275 T C 1.829 176.538 174.700 0.015 0.000 1.073 275 T CA 0.504 62.642 62.100 0.063 0.000 1.134 275 T CB -0.233 68.701 68.868 0.111 0.000 0.884 275 T HN 0.014 nan 8.240 nan 0.000 0.479 276 L N 0.640 121.878 121.223 0.025 0.000 2.056 276 L HA 0.158 4.574 4.340 0.127 0.000 0.207 276 L C 2.028 178.873 176.870 -0.041 0.000 1.078 276 L CA 1.635 56.474 54.840 -0.003 0.000 0.749 276 L CB -0.817 41.266 42.059 0.040 0.000 0.901 276 L HN 0.228 nan 8.230 nan 0.000 0.433 277 L N -0.091 121.136 121.223 0.007 0.000 2.093 277 L HA -0.178 4.238 4.340 0.127 0.000 0.208 277 L C 2.591 179.423 176.870 -0.064 0.000 1.085 277 L CA 1.780 56.669 54.840 0.081 0.000 0.755 277 L CB -0.961 41.178 42.059 0.133 0.000 0.904 277 L HN 0.344 nan 8.230 nan 0.000 0.435 278 K N -0.425 119.892 120.400 -0.138 0.000 2.057 278 K HA -0.181 4.215 4.320 0.127 0.000 0.207 278 K C 2.100 178.406 176.600 -0.490 0.000 1.049 278 K CA 1.285 57.434 56.287 -0.230 0.000 0.931 278 K CB -0.087 32.364 32.500 -0.081 0.000 0.714 278 K HN 0.275 nan 8.250 nan 0.000 0.440 279 A N 0.665 123.041 122.820 -0.741 0.000 1.883 279 A HA -0.133 4.263 4.320 0.127 0.000 0.217 279 A C 2.229 179.484 177.584 -0.548 0.000 1.186 279 A CA 1.856 53.141 52.037 -1.254 0.000 0.624 279 A CB -0.706 17.791 19.000 -0.838 0.000 0.822 279 A HN 0.181 nan 8.150 nan 0.000 0.444 280 V N 0.144 119.899 119.914 -0.266 0.000 2.427 280 V HA -0.225 3.971 4.120 0.127 0.000 0.248 280 V C 2.503 178.535 176.094 -0.105 0.000 1.051 280 V CA 2.258 64.505 62.300 -0.088 0.000 1.048 280 V CB -0.662 31.198 31.823 0.062 0.000 0.666 280 V HN 0.675 nan 8.190 nan 0.000 0.456 281 K N 0.164 120.378 120.400 -0.310 0.000 2.057 281 K HA -0.255 4.141 4.320 0.127 0.000 0.207 281 K C 1.985 178.413 176.600 -0.286 0.000 1.049 281 K CA 1.915 57.848 56.287 -0.589 0.000 0.931 281 K CB -0.249 31.675 32.500 -0.959 0.000 0.714 281 K HN 0.443 nan 8.250 nan 0.000 0.440 282 D N 0.165 120.424 120.400 -0.235 0.000 2.144 282 D HA -0.084 4.632 4.640 0.127 0.000 0.200 282 D C 1.660 177.927 176.300 -0.054 0.000 0.978 282 D CA 1.303 55.243 54.000 -0.100 0.000 0.833 282 D CB -0.025 40.770 40.800 -0.008 0.000 0.961 282 D HN 0.311 nan 8.370 nan 0.000 0.470 283 A N -0.519 122.255 122.820 -0.078 0.000 1.902 283 A HA -0.136 4.260 4.320 0.127 0.000 0.217 283 A C 2.392 179.960 177.584 -0.026 0.000 1.181 283 A CA 2.187 54.206 52.037 -0.029 0.000 0.623 283 A CB -0.981 17.999 19.000 -0.033 0.000 0.818 283 A HN 0.305 nan 8.150 nan 0.000 0.443 284 T N 0.668 115.199 114.554 -0.038 0.000 2.777 284 T HA -0.116 4.310 4.350 0.127 0.000 0.266 284 T C 1.822 176.522 174.700 0.000 0.000 1.040 284 T CA 1.419 63.511 62.100 -0.013 0.000 1.141 284 T CB -0.384 68.493 68.868 0.015 0.000 0.868 284 T HN 0.478 nan 8.240 nan 0.000 0.444 285 N N 0.732 119.425 118.700 -0.013 0.000 2.289 285 N HA -0.051 4.765 4.740 0.127 0.000 0.184 285 N C 1.974 177.473 175.510 -0.019 0.000 1.016 285 N CA 1.062 54.107 53.050 -0.008 0.000 0.872 285 N CB -0.469 38.003 38.487 -0.024 0.000 0.973 285 N HN 0.350 nan 8.380 nan 0.000 0.433 286 T N -0.134 114.411 114.554 -0.015 0.000 2.777 286 T HA -0.044 4.382 4.350 0.127 0.000 0.266 286 T C 1.901 176.588 174.700 -0.021 0.000 1.040 286 T CA 1.333 63.426 62.100 -0.012 0.000 1.141 286 T CB -0.531 68.340 68.868 0.003 0.000 0.868 286 T HN 0.356 nan 8.240 nan 0.000 0.444 287 G N 1.235 110.022 108.800 -0.022 0.000 2.418 287 G HA2 -0.130 3.906 3.960 0.127 0.000 0.217 287 G HA3 -0.130 3.906 3.960 0.127 0.000 0.217 287 G C 1.526 176.397 174.900 -0.048 0.000 1.158 287 G CA 0.434 45.513 45.100 -0.035 0.000 0.771 287 G HN 0.483 nan 8.290 nan 0.000 0.545 288 I N 0.335 120.882 120.570 -0.038 0.000 2.286 288 I HA -0.127 4.119 4.170 0.127 0.000 0.248 288 I C 2.684 178.760 176.117 -0.068 0.000 1.115 288 I CA 1.371 62.639 61.300 -0.053 0.000 1.392 288 I CB -0.118 37.859 38.000 -0.038 0.000 1.065 288 I HN 0.168 nan 8.210 nan 0.000 0.418 289 K N 0.312 120.678 120.400 -0.056 0.000 2.103 289 K HA -0.212 4.184 4.320 0.127 0.000 0.204 289 K C 2.350 178.923 176.600 -0.045 0.000 1.052 289 K CA 1.469 57.722 56.287 -0.056 0.000 0.945 289 K CB -0.194 32.279 32.500 -0.044 0.000 0.722 289 K HN 0.382 nan 8.250 nan 0.000 0.443 290 C N 1.455 120.731 119.300 -0.040 0.000 2.450 290 C HA 0.259 4.795 4.460 0.127 0.000 0.279 290 C C 1.324 176.290 174.990 -0.041 0.000 1.335 290 C CA 0.109 59.106 59.018 -0.034 0.000 1.749 290 C CB -1.155 26.565 27.740 -0.034 0.000 1.963 290 C HN 0.509 nan 8.230 nan 0.000 0.501 291 A N 0.164 122.945 122.820 -0.064 0.000 2.520 291 A HA 0.508 4.904 4.320 0.127 0.000 0.235 291 A C 0.535 178.117 177.584 -0.003 0.000 1.065 291 A CA 1.027 53.012 52.037 -0.087 0.000 0.764 291 A CB -0.490 18.433 19.000 -0.128 0.000 1.002 291 A HN 1.397 nan 8.150 nan 0.000 0.502 292 G N -0.067 108.738 108.800 0.009 0.000 2.338 292 G HA2 0.431 4.467 3.960 0.127 0.000 0.295 292 G HA3 0.431 4.467 3.960 0.127 0.000 0.295 292 G C -0.846 174.021 174.900 -0.056 0.000 1.461 292 G CA -0.931 44.257 45.100 0.146 0.000 0.817 292 G HN 0.769 nan 8.290 nan 0.000 0.556 293 I N 1.417 121.797 120.570 -0.316 0.000 2.618 293 I HA 0.141 4.387 4.170 0.127 0.000 0.284 293 I C 0.573 176.584 176.117 -0.176 0.000 1.146 293 I CA 0.648 61.763 61.300 -0.309 0.000 1.425 293 I CB 0.579 38.247 38.000 -0.553 0.000 1.383 293 I HN 0.671 nan 8.210 nan 0.000 0.562 294 D N 2.599 122.945 120.400 -0.090 0.000 2.911 294 D HA -0.138 4.578 4.640 0.127 0.000 0.199 294 D C -0.162 176.116 176.300 -0.038 0.000 1.041 294 D CA 0.552 54.524 54.000 -0.048 0.000 1.013 294 D CB -0.935 39.841 40.800 -0.040 0.000 1.093 294 D HN 0.212 nan 8.370 nan 0.000 0.431 295 V N 1.272 121.155 119.914 -0.051 0.000 2.555 295 V HA 0.164 4.360 4.120 0.127 0.000 0.286 295 V C 1.099 177.166 176.094 -0.047 0.000 1.044 295 V CA -0.032 62.241 62.300 -0.045 0.000 1.026 295 V CB 1.175 32.964 31.823 -0.056 0.000 0.981 295 V HN 0.004 nan 8.190 nan 0.000 0.480 296 R N 4.176 124.658 120.500 -0.031 0.000 2.389 296 R HA 0.216 4.632 4.340 0.127 0.000 0.295 296 R C 0.936 177.214 176.300 -0.037 0.000 1.075 296 R CA -0.606 55.480 56.100 -0.023 0.000 1.005 296 R CB 0.380 30.674 30.300 -0.010 0.000 0.987 296 R HN 0.500 nan 8.270 nan 0.000 0.452 297 L N 2.498 123.701 121.223 -0.034 0.000 2.079 297 L HA -0.249 4.167 4.340 0.127 0.000 0.210 297 L C 2.341 179.196 176.870 -0.025 0.000 1.081 297 L CA 1.703 56.517 54.840 -0.044 0.000 0.752 297 L CB -1.380 40.674 42.059 -0.008 0.000 0.896 297 L HN 0.909 nan 8.230 nan 0.000 0.433 298 C N -1.679 117.617 119.300 -0.008 0.000 2.419 298 C HA -0.092 4.444 4.460 0.127 0.000 0.281 298 C C 2.163 177.149 174.990 -0.007 0.000 1.336 298 C CA 0.062 59.079 59.018 -0.001 0.000 1.770 298 C CB -0.964 26.779 27.740 0.005 0.000 1.929 298 C HN 0.433 nan 8.230 nan 0.000 0.509 299 D N 1.428 121.820 120.400 -0.014 0.000 2.149 299 D HA -0.040 4.676 4.640 0.127 0.000 0.201 299 D C 2.411 178.699 176.300 -0.019 0.000 0.972 299 D CA 1.184 55.175 54.000 -0.014 0.000 0.835 299 D CB -0.275 40.516 40.800 -0.015 0.000 0.966 299 D HN 0.461 nan 8.370 nan 0.000 0.476 300 V N 0.920 120.814 119.914 -0.034 0.000 2.358 300 V HA -0.124 4.072 4.120 0.127 0.000 0.246 300 V C 2.537 178.617 176.094 -0.024 0.000 1.047 300 V CA 1.972 64.246 62.300 -0.042 0.000 1.035 300 V CB -0.984 30.793 31.823 -0.078 0.000 0.658 300 V HN 0.231 nan 8.190 nan 0.000 0.452 301 G N -0.621 108.169 108.800 -0.016 0.000 2.408 301 G HA2 -0.273 3.763 3.960 0.127 0.000 0.217 301 G HA3 -0.273 3.763 3.960 0.127 0.000 0.217 301 G C 1.534 176.438 174.900 0.006 0.000 1.150 301 G CA 0.905 46.004 45.100 -0.001 0.000 0.776 301 G HN 0.579 nan 8.290 nan 0.000 0.542 302 E N 0.385 120.587 120.200 0.003 0.000 2.072 302 E HA 0.029 4.455 4.350 0.127 0.000 0.191 302 E C 2.727 179.332 176.600 0.009 0.000 0.985 302 E CA 0.936 57.341 56.400 0.008 0.000 0.801 302 E CB -0.223 29.480 29.700 0.005 0.000 0.750 302 E HN 0.321 nan 8.360 nan 0.000 0.452 303 A N 0.978 123.800 122.820 0.003 0.000 1.902 303 A HA -0.147 4.249 4.320 0.127 0.000 0.217 303 A C 2.156 179.747 177.584 0.012 0.000 1.181 303 A CA 1.235 53.275 52.037 0.005 0.000 0.623 303 A CB -0.584 18.414 19.000 -0.004 0.000 0.818 303 A HN 0.337 nan 8.150 nan 0.000 0.443 304 I N -0.762 119.814 120.570 0.009 0.000 2.179 304 I HA -0.306 3.940 4.170 0.127 0.000 0.242 304 I C 2.827 178.961 176.117 0.029 0.000 1.088 304 I CA 1.857 63.165 61.300 0.014 0.000 1.357 304 I CB -0.362 37.643 38.000 0.008 0.000 1.051 304 I HN 0.523 nan 8.210 nan 0.000 0.409 305 Q N 0.918 120.735 119.800 0.029 0.000 2.124 305 Q HA -0.285 4.131 4.340 0.127 0.000 0.202 305 Q C 2.117 178.145 176.000 0.046 0.000 0.977 305 Q CA 1.855 57.680 55.803 0.037 0.000 0.850 305 Q CB -0.012 28.744 28.738 0.030 0.000 0.901 305 Q HN 0.475 nan 8.270 nan 0.000 0.429 306 E N -0.775 119.448 120.200 0.038 0.000 2.051 306 E HA -0.185 4.241 4.350 0.127 0.000 0.192 306 E C 1.922 178.559 176.600 0.061 0.000 0.991 306 E CA 1.525 57.949 56.400 0.039 0.000 0.799 306 E CB 0.096 29.811 29.700 0.025 0.000 0.748 306 E HN 0.251 nan 8.360 nan 0.000 0.449 307 V N 0.872 120.830 119.914 0.073 0.000 2.270 307 V HA -0.289 3.907 4.120 0.127 0.000 0.245 307 V C 2.468 178.693 176.094 0.219 0.000 1.043 307 V CA 1.988 64.364 62.300 0.128 0.000 1.014 307 V CB -0.514 31.377 31.823 0.112 0.000 0.645 307 V HN 0.413 nan 8.190 nan 0.000 0.447 308 M N 0.595 120.279 119.600 0.140 0.000 2.088 308 M HA -0.265 4.291 4.480 0.127 0.000 0.256 308 M C 1.918 178.331 176.300 0.187 0.000 1.071 308 M CA 2.069 57.443 55.300 0.124 0.000 1.097 308 M CB -0.558 32.077 32.600 0.058 0.000 1.315 308 M HN 0.361 nan 8.290 nan 0.000 0.406 309 E N -0.742 119.539 120.200 0.135 0.000 2.482 309 E HA -0.063 4.363 4.350 0.127 0.000 0.196 309 E C 1.599 178.267 176.600 0.113 0.000 1.047 309 E CA 0.786 57.257 56.400 0.117 0.000 0.869 309 E CB -0.205 29.539 29.700 0.074 0.000 0.836 309 E HN 0.720 nan 8.360 nan 0.000 0.520 310 S N -0.285 115.489 115.700 0.123 0.000 2.603 310 S HA -0.035 4.511 4.470 0.127 0.000 0.220 310 S C 0.223 174.779 174.600 -0.074 0.000 0.967 310 S CA -0.087 58.115 58.200 0.003 0.000 0.920 310 S CB -0.120 63.043 63.200 -0.062 0.000 0.773 310 S HN 0.091 nan 8.310 nan 0.000 0.529 311 Y N 2.844 123.157 120.300 0.023 0.000 2.330 311 Y HA 0.471 5.096 4.550 0.126 0.000 0.336 311 Y C 0.309 176.236 175.900 0.044 0.000 1.036 311 Y CA -1.180 56.937 58.100 0.028 0.000 1.125 311 Y CB 1.104 39.580 38.460 0.026 0.000 1.194 311 Y HN 0.350 nan 8.280 nan 0.000 0.469 312 E N 2.380 122.683 120.200 0.171 0.000 2.199 312 E HA 0.719 5.145 4.350 0.127 0.000 0.269 312 E C -1.416 175.280 176.600 0.160 0.000 0.899 312 E CA -1.196 55.291 56.400 0.144 0.000 0.772 312 E CB 2.304 32.053 29.700 0.082 0.000 1.155 312 E HN 0.368 nan 8.360 nan 0.000 0.408 313 V N -0.797 119.226 119.914 0.183 0.000 3.040 313 V HA 0.636 4.832 4.120 0.127 0.000 0.312 313 V C -0.869 175.344 176.094 0.197 0.000 1.115 313 V CA -0.945 61.458 62.300 0.171 0.000 0.998 313 V CB 1.822 33.740 31.823 0.159 0.000 1.042 313 V HN 0.946 nan 8.190 nan 0.000 0.433 314 E N 2.169 122.452 120.200 0.139 0.000 2.218 314 E HA 0.696 5.122 4.350 0.127 0.000 0.263 314 E C -1.664 174.995 176.600 0.098 0.000 0.879 314 E CA -0.769 55.706 56.400 0.126 0.000 0.762 314 E CB 1.877 31.611 29.700 0.057 0.000 1.166 314 E HN 0.822 nan 8.360 nan 0.000 0.415 315 I N 4.017 124.688 120.570 0.168 0.000 2.478 315 I HA 0.215 4.461 4.170 0.127 0.000 0.287 315 I C -0.728 175.451 176.117 0.103 0.000 1.042 315 I CA -0.781 60.555 61.300 0.060 0.000 1.067 315 I CB 1.857 39.868 38.000 0.018 0.000 1.233 315 I HN 0.622 nan 8.210 nan 0.000 0.431 316 D N 5.365 125.774 120.400 0.015 0.000 2.689 316 D HA -0.194 4.522 4.640 0.127 0.000 0.237 316 D C 1.150 177.481 176.300 0.052 0.000 1.148 316 D CA 1.601 55.624 54.000 0.038 0.000 0.656 316 D CB -0.833 40.012 40.800 0.075 0.000 1.050 316 D HN 1.191 nan 8.370 nan 0.000 0.426 317 G N -0.695 108.124 108.800 0.032 0.000 2.234 317 G HA2 -0.366 3.670 3.960 0.127 0.000 0.260 317 G HA3 -0.366 3.670 3.960 0.127 0.000 0.260 317 G C 0.313 175.212 174.900 -0.003 0.000 0.987 317 G CA 0.844 45.953 45.100 0.016 0.000 0.625 317 G HN 0.500 nan 8.290 nan 0.000 0.532 318 K N 1.262 121.667 120.400 0.007 0.000 2.164 318 K HA 0.600 4.996 4.320 0.127 0.000 0.258 318 K C 0.317 176.809 176.600 -0.181 0.000 0.951 318 K CA 0.031 56.242 56.287 -0.127 0.000 0.844 318 K CB 1.646 34.037 32.500 -0.181 0.000 1.099 318 K HN 0.303 nan 8.250 nan 0.000 0.435 319 T N -0.812 113.563 114.554 -0.299 0.000 2.925 319 T HA 0.579 5.005 4.350 0.127 0.000 0.285 319 T C -0.797 173.702 174.700 -0.335 0.000 1.021 319 T CA -0.633 61.371 62.100 -0.160 0.000 1.042 319 T CB 0.428 69.258 68.868 -0.063 0.000 1.037 319 T HN 0.425 nan 8.240 nan 0.000 0.481 320 Y N -0.556 119.779 120.300 0.057 0.000 2.571 320 Y HA 0.471 5.097 4.550 0.127 0.000 0.341 320 Y C -0.171 175.768 175.900 0.066 0.000 1.076 320 Y CA -1.189 56.948 58.100 0.062 0.000 1.029 320 Y CB 2.279 40.788 38.460 0.081 0.000 1.308 320 Y HN 0.746 nan 8.280 nan 0.000 0.461 321 Q N 2.128 122.065 119.800 0.227 0.000 2.368 321 Q HA 0.522 4.938 4.340 0.127 0.000 0.256 321 Q C -1.110 174.984 176.000 0.158 0.000 0.980 321 Q CA -0.672 55.226 55.803 0.160 0.000 0.887 321 Q CB 1.118 29.921 28.738 0.109 0.000 1.221 321 Q HN 0.676 nan 8.270 nan 0.000 0.458 322 V N 4.773 124.777 119.914 0.149 0.000 2.681 322 V HA -0.110 4.086 4.120 0.127 0.000 0.306 322 V C 0.082 176.227 176.094 0.084 0.000 1.077 322 V CA 0.857 63.219 62.300 0.103 0.000 1.224 322 V CB 0.066 31.940 31.823 0.085 0.000 0.879 322 V HN 0.711 nan 8.190 nan 0.000 0.494 323 K N 6.296 126.733 120.400 0.061 0.000 2.244 323 K HA 0.488 4.884 4.320 0.127 0.000 0.260 323 K C -2.740 173.885 176.600 0.042 0.000 0.951 323 K CA -1.804 54.514 56.287 0.052 0.000 0.826 323 K CB 1.900 34.428 32.500 0.046 0.000 1.108 323 K HN 0.356 nan 8.250 nan 0.000 0.433 324 P HA 0.142 nan 4.420 nan 0.000 0.275 324 P C -0.492 176.831 177.300 0.038 0.000 1.228 324 P CA -0.265 62.866 63.100 0.051 0.000 0.786 324 P CB 0.538 32.267 31.700 0.048 0.000 0.927 325 I N 3.889 124.487 120.570 0.046 0.000 2.329 325 I HA 0.081 4.327 4.170 0.127 0.000 0.295 325 I C 1.983 178.087 176.117 -0.021 0.000 1.109 325 I CA -0.078 61.212 61.300 -0.017 0.000 1.297 325 I CB 0.354 38.301 38.000 -0.089 0.000 1.433 325 I HN 0.450 nan 8.210 nan 0.000 0.509 326 R N 5.570 126.061 120.500 -0.016 0.000 2.139 326 R HA -0.210 4.206 4.340 0.127 0.000 0.243 326 R C 0.890 177.176 176.300 -0.022 0.000 1.145 326 R CA 2.176 58.270 56.100 -0.009 0.000 0.976 326 R CB -0.601 29.698 30.300 -0.003 0.000 0.866 326 R HN 0.763 nan 8.270 nan 0.000 0.449 327 N N 0.249 118.917 118.700 -0.053 0.000 2.295 327 N HA 0.161 4.977 4.740 0.127 0.000 0.221 327 N C -0.329 175.121 175.510 -0.101 0.000 1.129 327 N CA -0.412 52.602 53.050 -0.060 0.000 0.836 327 N CB 0.317 38.769 38.487 -0.059 0.000 1.040 327 N HN 0.116 nan 8.380 nan 0.000 0.494 328 L N 0.813 121.965 121.223 -0.117 0.000 2.319 328 L HA 0.518 4.934 4.340 0.127 0.000 0.267 328 L C -0.805 176.060 176.870 -0.008 0.000 1.011 328 L CA -1.045 53.691 54.840 -0.174 0.000 0.818 328 L CB 1.760 43.548 42.059 -0.451 0.000 1.316 328 L HN 0.355 nan 8.230 nan 0.000 0.432 329 N N -0.627 118.108 118.700 0.059 0.000 3.355 329 N HA 0.429 5.245 4.740 0.127 0.000 0.238 329 N C -0.765 174.829 175.510 0.139 0.000 1.466 329 N CA -0.652 52.461 53.050 0.105 0.000 0.882 329 N CB 0.727 39.254 38.487 0.066 0.000 1.406 329 N HN 0.563 nan 8.380 nan 0.000 0.500 330 G N -1.854 106.997 108.800 0.085 0.000 2.543 330 G HA2 0.633 4.669 3.960 0.127 0.000 0.290 330 G HA3 0.633 4.669 3.960 0.127 0.000 0.290 330 G C -0.976 173.939 174.900 0.025 0.000 1.310 330 G CA -0.125 44.982 45.100 0.011 0.000 1.025 330 G HN 1.199 nan 8.290 nan 0.000 0.502 331 H N -3.169 115.897 119.070 -0.006 0.000 3.024 331 H HA 0.558 5.191 4.556 0.127 0.000 0.324 331 H C -0.276 175.029 175.328 -0.040 0.000 1.347 331 H CA -0.491 55.492 56.048 -0.108 0.000 1.182 331 H CB 0.406 29.805 29.762 -0.605 0.000 1.889 331 H HN 0.680 nan 8.280 nan 0.000 0.528 332 S N 1.083 116.747 115.700 -0.059 0.000 2.593 332 S HA 0.526 5.072 4.470 0.127 0.000 0.269 332 S C -0.036 174.509 174.600 -0.091 0.000 1.334 332 S CA -0.627 57.270 58.200 -0.506 0.000 1.015 332 S CB 0.359 63.241 63.200 -0.531 0.000 0.912 332 S HN 0.550 nan 8.310 nan 0.000 0.541 333 I N 1.183 121.670 120.570 -0.139 0.000 2.509 333 I HA 0.602 4.848 4.170 0.127 0.000 0.293 333 I C 0.639 176.773 176.117 0.028 0.000 1.020 333 I CA -0.666 60.658 61.300 0.040 0.000 1.088 333 I CB 2.154 40.218 38.000 0.107 0.000 1.267 333 I HN 0.896 nan 8.210 nan 0.000 0.430 334 G N 3.345 112.160 108.800 0.025 0.000 2.568 334 G HA2 0.374 4.410 3.960 0.127 0.000 0.313 334 G HA3 0.374 4.410 3.960 0.127 0.000 0.313 334 G C -1.167 173.763 174.900 0.050 0.000 1.227 334 G CA -0.546 44.562 45.100 0.013 0.000 0.979 334 G HN 0.568 nan 8.290 nan 0.000 0.486 335 Q N -0.309 119.536 119.800 0.075 0.000 2.244 335 Q HA 0.103 4.519 4.340 0.127 0.000 0.278 335 Q C -0.477 175.634 176.000 0.185 0.000 1.093 335 Q CA 0.178 56.002 55.803 0.035 0.000 0.916 335 Q CB -0.144 28.650 28.738 0.092 0.000 1.159 335 Q HN 0.591 nan 8.270 nan 0.000 0.384 336 Y N 0.933 121.283 120.300 0.083 0.000 4.604 336 Y HA -0.317 4.310 4.550 0.127 0.000 0.230 336 Y C -0.024 175.995 175.900 0.199 0.000 1.066 336 Y CA 1.339 59.505 58.100 0.110 0.000 1.990 336 Y CB -1.231 37.321 38.460 0.153 0.000 1.619 336 Y HN 0.652 nan 8.280 nan 0.000 0.649 337 R N 0.580 121.175 120.500 0.158 0.000 2.487 337 R HA 0.391 4.807 4.340 0.127 0.000 0.288 337 R C 0.976 177.275 176.300 -0.001 0.000 1.394 337 R CA -0.486 55.593 56.100 -0.035 0.000 1.155 337 R CB 0.172 30.148 30.300 -0.540 0.000 1.156 337 R HN 0.180 nan 8.270 nan 0.000 0.553 338 I N 1.761 122.359 120.570 0.047 0.000 2.248 338 I HA -0.237 4.009 4.170 0.127 0.000 0.248 338 I C 0.295 176.415 176.117 0.004 0.000 1.107 338 I CA 1.907 63.235 61.300 0.046 0.000 1.373 338 I CB -0.185 37.782 38.000 -0.056 0.000 1.055 338 I HN 0.580 nan 8.210 nan 0.000 0.418 339 H N -0.550 118.410 119.070 -0.183 0.000 2.736 339 H HA 0.494 5.126 4.556 0.126 0.000 0.271 339 H C 1.078 176.323 175.328 -0.139 0.000 1.184 339 H CA -0.063 55.877 56.048 -0.180 0.000 1.378 339 H CB 0.966 30.569 29.762 -0.266 0.000 1.428 339 H HN 0.205 nan 8.280 nan 0.000 0.500 340 A N 2.887 125.776 122.820 0.116 0.000 2.067 340 A HA 0.097 4.493 4.320 0.127 0.000 0.219 340 A C 1.849 179.401 177.584 -0.054 0.000 1.158 340 A CA 1.544 53.543 52.037 -0.063 0.000 0.661 340 A CB -0.087 18.874 19.000 -0.065 0.000 0.801 340 A HN 0.937 nan 8.150 nan 0.000 0.452 341 G N -1.759 107.085 108.800 0.075 0.000 3.768 341 G HA2 -0.033 4.003 3.960 0.127 0.000 0.214 341 G HA3 -0.033 4.003 3.960 0.127 0.000 0.214 341 G C 0.211 175.194 174.900 0.139 0.000 1.058 341 G CA -0.086 45.004 45.100 -0.017 0.000 0.890 341 G HN 0.367 nan 8.290 nan 0.000 0.393 342 K N 1.777 122.297 120.400 0.200 0.000 2.144 342 K HA 0.567 4.963 4.320 0.127 0.000 0.270 342 K C -0.103 176.698 176.600 0.336 0.000 1.005 342 K CA 0.339 56.771 56.287 0.241 0.000 0.932 342 K CB 1.493 34.139 32.500 0.243 0.000 1.021 342 K HN 0.354 nan 8.250 nan 0.000 0.462 343 T N -2.029 112.691 114.554 0.277 0.000 2.856 343 T HA 0.409 4.835 4.350 0.127 0.000 0.283 343 T C -0.406 174.386 174.700 0.155 0.000 1.008 343 T CA -0.886 61.343 62.100 0.215 0.000 0.997 343 T CB 1.239 70.225 68.868 0.197 0.000 0.992 343 T HN 0.133 nan 8.240 nan 0.000 0.454 344 V N 5.531 125.513 119.914 0.113 0.000 2.277 344 V HA 0.302 4.498 4.120 0.127 0.000 0.269 344 V C -1.640 174.478 176.094 0.040 0.000 1.036 344 V CA -1.782 60.544 62.300 0.044 0.000 0.821 344 V CB 0.308 32.130 31.823 -0.001 0.000 1.052 344 V HN 0.764 nan 8.190 nan 0.000 0.462 345 P HA -0.186 nan 4.420 nan 0.000 0.227 345 P C 1.137 178.460 177.300 0.038 0.000 0.988 345 P CA 1.640 64.761 63.100 0.035 0.000 1.033 345 P CB 0.428 32.142 31.700 0.024 0.000 0.631 346 I N -5.672 114.916 120.570 0.031 0.000 3.121 346 I HA 0.013 4.259 4.170 0.127 0.000 0.359 346 I C -0.659 175.477 176.117 0.032 0.000 0.575 346 I CA 0.100 61.424 61.300 0.039 0.000 0.943 346 I CB -0.353 37.686 38.000 0.065 0.000 3.851 346 I HN 0.074 nan 8.210 nan 0.000 1.035 347 I N -0.358 120.227 120.570 0.025 0.000 3.174 347 I HA 0.428 4.674 4.170 0.127 0.000 0.313 347 I C -0.275 175.852 176.117 0.017 0.000 1.155 347 I CA -0.938 60.375 61.300 0.022 0.000 0.977 347 I CB 1.565 39.577 38.000 0.021 0.000 1.248 347 I HN 0.029 nan 8.210 nan 0.000 0.453 348 K N 1.164 121.574 120.400 0.016 0.000 2.187 348 K HA 0.472 4.868 4.320 0.127 0.000 0.247 348 K C 0.495 177.102 176.600 0.013 0.000 1.019 348 K CA 0.238 56.533 56.287 0.013 0.000 0.893 348 K CB 0.192 32.699 32.500 0.013 0.000 1.025 348 K HN 1.347 nan 8.250 nan 0.000 0.500 349 G N -0.182 108.625 108.800 0.011 0.000 2.381 349 G HA2 0.100 4.136 3.960 0.127 0.000 0.281 349 G HA3 0.100 4.136 3.960 0.127 0.000 0.281 349 G C 0.114 175.022 174.900 0.014 0.000 0.984 349 G CA -0.110 44.997 45.100 0.012 0.000 1.339 349 G HN 1.087 nan 8.290 nan 0.000 0.485 350 G N 0.124 108.934 108.800 0.016 0.000 2.657 350 G HA2 0.686 4.722 3.960 0.127 0.000 0.303 350 G HA3 0.686 4.722 3.960 0.127 0.000 0.303 350 G C -0.502 174.412 174.900 0.024 0.000 1.457 350 G CA 0.383 45.496 45.100 0.021 0.000 0.982 350 G HN 1.421 nan 8.290 nan 0.000 0.583 351 E N -1.380 118.838 120.200 0.031 0.000 6.582 351 E HA -0.033 4.393 4.350 0.127 0.000 0.193 351 E C 0.375 176.992 176.600 0.028 0.000 1.234 351 E CA 1.143 57.565 56.400 0.037 0.000 1.476 351 E CB -1.177 28.550 29.700 0.045 0.000 0.955 351 E HN 1.784 nan 8.360 nan 0.000 0.300 352 A N 2.701 125.538 122.820 0.028 0.000 3.258 352 A HA 0.512 4.908 4.320 0.127 0.000 0.275 352 A C 0.129 177.729 177.584 0.027 0.000 1.452 352 A CA 0.395 52.445 52.037 0.022 0.000 1.120 352 A CB 0.205 19.217 19.000 0.020 0.000 1.107 352 A HN 0.252 nan 8.150 nan 0.000 0.651 353 T N -0.147 114.425 114.554 0.031 0.000 2.896 353 T HA 0.539 4.965 4.350 0.127 0.000 0.297 353 T C -0.237 174.482 174.700 0.031 0.000 1.108 353 T CA -0.664 61.459 62.100 0.039 0.000 1.004 353 T CB 1.551 70.456 68.868 0.061 0.000 1.159 353 T HN 0.541 nan 8.240 nan 0.000 0.499 354 R N 0.803 121.323 120.500 0.034 0.000 2.668 354 R HA 0.602 5.018 4.340 0.127 0.000 0.279 354 R C -0.065 176.261 176.300 0.044 0.000 0.976 354 R CA -0.808 55.303 56.100 0.019 0.000 0.978 354 R CB 1.202 31.508 30.300 0.010 0.000 1.133 354 R HN 0.508 nan 8.270 nan 0.000 0.484 355 M N 1.645 121.249 119.600 0.007 0.000 2.242 355 M HA 0.149 4.705 4.480 0.127 0.000 0.344 355 M C -0.083 176.260 176.300 0.072 0.000 1.140 355 M CA 0.735 56.070 55.300 0.059 0.000 1.160 355 M CB 0.707 33.243 32.600 -0.107 0.000 1.491 355 M HN 0.389 nan 8.290 nan 0.000 0.459 356 E N 0.723 121.005 120.200 0.138 0.000 2.263 356 E HA 0.229 4.655 4.350 0.127 0.000 0.264 356 E C -1.080 175.564 176.600 0.074 0.000 0.923 356 E CA -0.849 55.597 56.400 0.077 0.000 0.802 356 E CB 1.899 31.647 29.700 0.080 0.000 1.228 356 E HN 0.558 nan 8.360 nan 0.000 0.417 357 E N 0.376 120.594 120.200 0.031 0.000 2.465 357 E HA 0.033 4.459 4.350 0.127 0.000 0.260 357 E C 0.522 177.185 176.600 0.106 0.000 0.980 357 E CA 1.076 57.499 56.400 0.038 0.000 0.927 357 E CB 0.141 29.853 29.700 0.021 0.000 0.934 357 E HN 0.749 nan 8.360 nan 0.000 0.459 358 G N 3.624 112.517 108.800 0.156 0.000 2.195 358 G HA2 -0.287 3.749 3.960 0.127 0.000 0.246 358 G HA3 -0.287 3.749 3.960 0.127 0.000 0.246 358 G C 0.116 175.152 174.900 0.226 0.000 0.984 358 G CA 0.330 45.586 45.100 0.261 0.000 0.633 358 G HN 0.613 nan 8.290 nan 0.000 0.525 359 E N -0.422 119.864 120.200 0.144 0.000 2.374 359 E HA 0.533 4.959 4.350 0.127 0.000 0.260 359 E C -0.224 176.397 176.600 0.035 0.000 1.101 359 E CA -0.288 56.155 56.400 0.072 0.000 0.907 359 E CB 1.791 31.546 29.700 0.092 0.000 1.014 359 E HN 0.131 nan 8.360 nan 0.000 0.427 360 V N 2.563 122.409 119.914 -0.113 0.000 2.588 360 V HA 0.342 4.538 4.120 0.127 0.000 0.304 360 V C -1.300 174.635 176.094 -0.264 0.000 1.042 360 V CA -0.695 61.518 62.300 -0.145 0.000 0.877 360 V CB 0.911 32.622 31.823 -0.186 0.000 0.996 360 V HN 0.550 nan 8.190 nan 0.000 0.425 361 Y N 1.638 121.872 120.300 -0.111 0.000 2.499 361 Y HA 0.734 5.359 4.550 0.125 0.000 0.347 361 Y C 0.312 176.099 175.900 -0.188 0.000 0.987 361 Y CA -0.784 57.236 58.100 -0.134 0.000 1.044 361 Y CB 2.233 40.627 38.460 -0.110 0.000 1.245 361 Y HN 0.672 nan 8.280 nan 0.000 0.461 362 A N 4.127 126.842 122.820 -0.174 0.000 2.294 362 A HA 0.579 4.975 4.320 0.127 0.000 0.316 362 A C -1.000 176.472 177.584 -0.187 0.000 1.359 362 A CA -0.455 51.417 52.037 -0.275 0.000 0.956 362 A CB -0.342 18.240 19.000 -0.697 0.000 1.155 362 A HN 0.527 nan 8.150 nan 0.000 0.544 363 I N 3.715 124.245 120.570 -0.068 0.000 2.291 363 I HA 0.250 4.496 4.170 0.127 0.000 0.290 363 I C 0.289 176.377 176.117 -0.048 0.000 1.050 363 I CA 0.128 61.400 61.300 -0.047 0.000 1.245 363 I CB 0.078 38.064 38.000 -0.023 0.000 1.405 363 I HN 0.841 nan 8.210 nan 0.000 0.478 364 E N 4.275 124.436 120.200 -0.065 0.000 2.317 364 E HA 0.762 5.188 4.350 0.127 0.000 0.270 364 E C -0.864 175.672 176.600 -0.108 0.000 0.885 364 E CA -0.888 55.437 56.400 -0.124 0.000 0.760 364 E CB 2.538 32.143 29.700 -0.159 0.000 1.227 364 E HN 0.419 nan 8.360 nan 0.000 0.434 365 T N -0.665 113.757 114.554 -0.219 0.000 2.903 365 T HA 0.674 5.100 4.350 0.127 0.000 0.299 365 T C -1.135 173.381 174.700 -0.306 0.000 1.093 365 T CA -0.745 61.289 62.100 -0.110 0.000 1.002 365 T CB 0.734 69.577 68.868 -0.042 0.000 1.127 365 T HN 0.384 nan 8.240 nan 0.000 0.488 366 F N 0.429 120.349 119.950 -0.050 0.000 2.529 366 F HA 0.710 5.313 4.527 0.127 0.000 0.320 366 F C 0.728 176.492 175.800 -0.059 0.000 1.118 366 F CA -0.620 57.335 58.000 -0.074 0.000 0.915 366 F CB 2.657 41.597 39.000 -0.100 0.000 1.161 366 F HN 1.062 nan 8.300 nan 0.000 0.445 367 G N 0.697 109.554 108.800 0.095 0.000 2.448 367 G HA2 0.567 4.603 3.960 0.127 0.000 0.324 367 G HA3 0.567 4.603 3.960 0.127 0.000 0.324 367 G C -1.506 173.411 174.900 0.028 0.000 1.203 367 G CA -0.692 44.434 45.100 0.043 0.000 0.954 367 G HN 0.623 nan 8.290 nan 0.000 0.480 368 S N -0.903 114.804 115.700 0.011 0.000 2.564 368 S HA 0.589 5.135 4.470 0.127 0.000 0.274 368 S C 0.883 175.460 174.600 -0.039 0.000 1.124 368 S CA 0.154 58.343 58.200 -0.020 0.000 0.869 368 S CB 1.686 64.866 63.200 -0.032 0.000 1.105 368 S HN 1.073 nan 8.310 nan 0.000 0.472 369 T N 0.603 115.092 114.554 -0.109 0.000 3.086 369 T HA 0.383 4.809 4.350 0.127 0.000 0.250 369 T C 1.033 175.671 174.700 -0.104 0.000 1.074 369 T CA 0.375 62.330 62.100 -0.242 0.000 0.988 369 T CB -0.023 68.427 68.868 -0.696 0.000 0.988 369 T HN 0.650 nan 8.240 nan 0.000 0.530 370 G N 1.352 110.113 108.800 -0.065 0.000 3.022 370 G HA2 0.327 4.363 3.960 0.127 0.000 0.157 370 G HA3 0.327 4.363 3.960 0.127 0.000 0.157 370 G C 0.726 175.634 174.900 0.013 0.000 1.468 370 G CA -0.660 44.426 45.100 -0.025 0.000 1.058 370 G HN 0.240 nan 8.290 nan 0.000 0.581 371 K N -0.224 120.178 120.400 0.003 0.000 2.366 371 K HA 0.154 4.550 4.320 0.127 0.000 0.198 371 K C 1.385 177.989 176.600 0.005 0.000 1.044 371 K CA 0.673 56.967 56.287 0.013 0.000 0.973 371 K CB 0.136 32.644 32.500 0.013 0.000 0.767 371 K HN 0.775 nan 8.250 nan 0.000 0.475 372 G N 1.086 109.879 108.800 -0.011 0.000 2.160 372 G HA2 -0.207 3.829 3.960 0.127 0.000 0.244 372 G HA3 -0.207 3.829 3.960 0.127 0.000 0.244 372 G C -0.303 174.578 174.900 -0.031 0.000 1.022 372 G CA 0.043 45.134 45.100 -0.015 0.000 0.741 372 G HN 0.115 nan 8.290 nan 0.000 0.508 373 V N -0.437 119.451 119.914 -0.044 0.000 2.851 373 V HA 0.747 4.943 4.120 0.127 0.000 0.307 373 V C 0.386 176.429 176.094 -0.085 0.000 1.129 373 V CA -0.425 61.844 62.300 -0.052 0.000 0.932 373 V CB 2.132 33.947 31.823 -0.014 0.000 1.024 373 V HN 1.147 nan 8.190 nan 0.000 0.426 374 V N 1.206 121.038 119.914 -0.135 0.000 2.881 374 V HA 0.967 5.163 4.120 0.127 0.000 0.316 374 V C -0.683 175.324 176.094 -0.144 0.000 1.070 374 V CA -0.484 61.679 62.300 -0.228 0.000 0.976 374 V CB 1.717 33.351 31.823 -0.315 0.000 1.038 374 V HN 1.201 nan 8.190 nan 0.000 0.446 375 H N -0.881 118.121 119.070 -0.113 0.000 2.980 375 H HA 0.707 5.339 4.556 0.127 0.000 0.367 375 H C -1.296 173.976 175.328 -0.093 0.000 1.206 375 H CA -0.951 55.042 56.048 -0.093 0.000 1.126 375 H CB 0.957 30.675 29.762 -0.074 0.000 1.838 375 H HN 0.550 nan 8.280 nan 0.000 0.552 376 D N 0.742 121.193 120.400 0.085 0.000 2.455 376 D HA 0.305 5.021 4.640 0.127 0.000 0.241 376 D C -0.501 175.876 176.300 0.127 0.000 1.138 376 D CA 0.939 54.959 54.000 0.033 0.000 0.877 376 D CB 0.751 41.556 40.800 0.009 0.000 1.187 376 D HN 0.636 nan 8.370 nan 0.000 0.451 377 D N 0.701 121.121 120.400 0.034 0.000 2.706 377 D HA 0.420 5.136 4.640 0.127 0.000 0.225 377 D C -0.522 175.787 176.300 0.015 0.000 1.241 377 D CA -0.393 53.642 54.000 0.057 0.000 0.784 377 D CB 0.812 41.662 40.800 0.084 0.000 1.521 377 D HN 0.355 nan 8.370 nan 0.000 0.461 378 M N -0.380 119.235 119.600 0.025 0.000 7.319 378 M HA -0.194 4.362 4.480 0.127 0.000 0.157 378 M C -0.276 176.051 176.300 0.045 0.000 0.480 378 M CA 0.483 55.801 55.300 0.030 0.000 1.311 378 M CB -0.627 31.987 32.600 0.024 0.000 0.421 378 M HN 0.563 nan 8.290 nan 0.000 0.191 379 E N 0.472 120.713 120.200 0.068 0.000 2.413 379 E HA 0.236 4.662 4.350 0.127 0.000 0.263 379 E C -0.698 175.946 176.600 0.073 0.000 1.015 379 E CA -0.366 56.079 56.400 0.076 0.000 0.916 379 E CB 1.033 30.789 29.700 0.093 0.000 0.947 379 E HN 0.503 nan 8.360 nan 0.000 0.440 380 C N 3.659 122.990 119.300 0.051 0.000 2.536 380 C HA 0.304 4.840 4.460 0.127 0.000 0.396 380 C C 1.429 176.434 174.990 0.025 0.000 1.279 380 C CA 0.380 59.382 59.018 -0.027 0.000 2.148 380 C CB -0.096 27.574 27.740 -0.118 0.000 2.584 380 C HN 0.825 nan 8.230 nan 0.000 0.579 381 S N 2.498 118.169 115.700 -0.047 0.000 2.663 381 S HA 0.237 4.783 4.470 0.127 0.000 0.247 381 S C 0.221 174.768 174.600 -0.088 0.000 1.074 381 S CA -0.137 58.091 58.200 0.046 0.000 0.955 381 S CB -0.286 62.928 63.200 0.023 0.000 0.901 381 S HN 0.892 nan 8.310 nan 0.000 0.505 382 H N 0.370 119.140 119.070 -0.499 0.000 2.502 382 H HA 0.555 5.187 4.556 0.126 0.000 0.327 382 H C -1.425 173.373 175.328 -0.884 0.000 1.099 382 H CA -0.193 55.506 56.048 -0.582 0.000 1.323 382 H CB 0.776 30.222 29.762 -0.528 0.000 1.450 382 H HN 0.307 nan 8.280 nan 0.000 0.502 383 Y N 1.053 121.033 120.300 -0.534 0.000 2.588 383 Y HA 0.373 4.999 4.550 0.127 0.000 0.343 383 Y C -0.287 175.181 175.900 -0.720 0.000 1.065 383 Y CA -0.939 56.819 58.100 -0.571 0.000 1.038 383 Y CB 2.432 40.398 38.460 -0.824 0.000 1.297 383 Y HN 0.461 nan 8.280 nan 0.000 0.467 384 M N 2.354 121.943 119.600 -0.019 0.000 2.333 384 M HA 0.304 4.860 4.480 0.127 0.000 0.286 384 M C -1.717 174.765 176.300 0.303 0.000 1.113 384 M CA -0.650 54.732 55.300 0.137 0.000 0.959 384 M CB 1.780 34.404 32.600 0.040 0.000 1.776 384 M HN 0.716 nan 8.290 nan 0.000 0.492 385 K N 3.089 123.704 120.400 0.359 0.000 2.448 385 K HA 0.063 4.459 4.320 0.127 0.000 0.278 385 K C -0.186 176.551 176.600 0.228 0.000 1.009 385 K CA -0.049 56.402 56.287 0.273 0.000 0.995 385 K CB 0.504 33.145 32.500 0.235 0.000 0.917 385 K HN 0.730 nan 8.250 nan 0.000 0.481 386 N N 4.274 123.082 118.700 0.180 0.000 2.440 386 N HA -0.103 4.713 4.740 0.127 0.000 0.265 386 N C 0.605 176.224 175.510 0.180 0.000 1.239 386 N CA 0.328 53.483 53.050 0.174 0.000 0.909 386 N CB 0.233 38.790 38.487 0.117 0.000 1.066 386 N HN 0.603 nan 8.380 nan 0.000 0.474 387 F N 3.462 123.459 119.950 0.078 0.000 2.161 387 F HA -0.174 4.429 4.527 0.127 0.000 0.300 387 F C 1.545 177.376 175.800 0.052 0.000 1.089 387 F CA 1.505 59.545 58.000 0.068 0.000 1.282 387 F CB 0.325 39.363 39.000 0.062 0.000 1.010 387 F HN 0.531 nan 8.300 nan 0.000 0.485 388 D N -0.437 120.082 120.400 0.198 0.000 2.289 388 D HA -0.023 4.693 4.640 0.127 0.000 0.207 388 D C 0.614 176.935 176.300 0.034 0.000 0.966 388 D CA 0.400 54.465 54.000 0.109 0.000 0.868 388 D CB -0.362 40.513 40.800 0.125 0.000 0.943 388 D HN 0.074 nan 8.370 nan 0.000 0.514 389 V N 1.132 121.066 119.914 0.032 0.000 2.529 389 V HA 0.394 4.590 4.120 0.127 0.000 0.292 389 V C 0.913 177.001 176.094 -0.010 0.000 1.028 389 V CA 0.045 62.354 62.300 0.015 0.000 1.074 389 V CB 0.745 32.583 31.823 0.026 0.000 0.958 389 V HN 0.111 nan 8.190 nan 0.000 0.481 390 G N 4.325 113.123 108.800 -0.003 0.000 2.510 390 G HA2 0.228 4.264 3.960 0.127 0.000 0.280 390 G HA3 0.228 4.264 3.960 0.127 0.000 0.280 390 G C -0.411 174.507 174.900 0.030 0.000 1.386 390 G CA -0.579 44.525 45.100 0.007 0.000 1.047 390 G HN 1.038 nan 8.290 nan 0.000 0.527 391 H N -1.445 117.605 119.070 -0.033 0.000 2.964 391 H HA 0.324 4.956 4.556 0.127 0.000 0.328 391 H C -0.494 174.825 175.328 -0.016 0.000 1.030 391 H CA 0.290 56.322 56.048 -0.027 0.000 1.445 391 H CB 0.475 30.219 29.762 -0.029 0.000 1.449 391 H HN 0.110 nan 8.280 nan 0.000 0.581 392 V N 8.330 127.877 119.914 -0.611 0.000 2.482 392 V HA 0.264 4.460 4.120 0.127 0.000 0.295 392 V C -2.149 173.611 176.094 -0.557 0.000 1.026 392 V CA -1.711 60.318 62.300 -0.451 0.000 0.856 392 V CB 1.452 33.159 31.823 -0.192 0.000 1.001 392 V HN 0.853 nan 8.190 nan 0.000 0.424 393 P HA 0.369 nan 4.420 nan 0.000 0.267 393 P C -0.731 176.503 177.300 -0.110 0.000 1.209 393 P CA 0.264 63.239 63.100 -0.208 0.000 0.763 393 P CB 0.430 32.086 31.700 -0.072 0.000 0.816 394 I N 3.494 124.027 120.570 -0.063 0.000 2.466 394 I HA 0.341 4.587 4.170 0.127 0.000 0.289 394 I C 1.198 177.313 176.117 -0.002 0.000 1.026 394 I CA -0.637 60.645 61.300 -0.030 0.000 1.078 394 I CB 2.702 40.686 38.000 -0.026 0.000 1.249 394 I HN 0.231 nan 8.210 nan 0.000 0.429 395 R N 4.289 124.789 120.500 0.001 0.000 2.175 395 R HA 0.325 4.741 4.340 0.127 0.000 0.202 395 R C 0.322 176.631 176.300 0.014 0.000 1.018 395 R CA 0.196 56.302 56.100 0.009 0.000 1.029 395 R CB 0.231 30.535 30.300 0.007 0.000 0.959 395 R HN 0.499 nan 8.270 nan 0.000 0.480 396 L N 2.985 124.216 121.223 0.013 0.000 2.700 396 L HA -0.011 4.405 4.340 0.127 0.000 0.272 396 L C -1.675 175.212 176.870 0.029 0.000 1.176 396 L CA -0.979 53.872 54.840 0.019 0.000 0.961 396 L CB 0.354 42.425 42.059 0.019 0.000 1.249 396 L HN 0.087 nan 8.230 nan 0.000 0.487 397 P HA -0.223 nan 4.420 nan 0.000 0.214 397 P C 1.313 178.650 177.300 0.061 0.000 1.172 397 P CA 1.730 64.852 63.100 0.036 0.000 0.925 397 P CB 0.105 31.815 31.700 0.017 0.000 0.793 398 R N -1.310 119.223 120.500 0.055 0.000 2.092 398 R HA -0.048 4.368 4.340 0.127 0.000 0.231 398 R C 2.275 178.641 176.300 0.110 0.000 1.119 398 R CA 1.778 57.929 56.100 0.085 0.000 0.970 398 R CB -1.421 28.917 30.300 0.064 0.000 0.864 398 R HN 0.248 nan 8.270 nan 0.000 0.440 399 T N 1.262 115.860 114.554 0.073 0.000 2.777 399 T HA -0.130 4.296 4.350 0.127 0.000 0.266 399 T C 1.720 176.449 174.700 0.049 0.000 1.040 399 T CA 1.142 63.277 62.100 0.059 0.000 1.141 399 T CB -0.030 68.862 68.868 0.039 0.000 0.868 399 T HN 0.273 nan 8.240 nan 0.000 0.444 400 K N 0.482 120.913 120.400 0.053 0.000 2.026 400 K HA -0.217 4.179 4.320 0.127 0.000 0.208 400 K C 2.326 178.954 176.600 0.048 0.000 1.048 400 K CA 1.376 57.688 56.287 0.042 0.000 0.929 400 K CB -0.320 32.209 32.500 0.048 0.000 0.713 400 K HN 0.463 nan 8.250 nan 0.000 0.439 401 H N 0.606 119.674 119.070 -0.003 0.000 2.353 401 H HA -0.154 4.478 4.556 0.127 0.000 0.300 401 H C 2.168 177.479 175.328 -0.027 0.000 1.090 401 H CA 1.693 57.734 56.048 -0.013 0.000 1.327 401 H CB 0.041 29.800 29.762 -0.005 0.000 1.383 401 H HN 0.237 nan 8.280 nan 0.000 0.508 402 L N 0.919 122.111 121.223 -0.051 0.000 2.046 402 L HA -0.129 4.287 4.340 0.127 0.000 0.208 402 L C 2.539 179.313 176.870 -0.160 0.000 1.077 402 L CA 1.213 55.980 54.840 -0.121 0.000 0.747 402 L CB -0.956 41.108 42.059 0.008 0.000 0.896 402 L HN 0.283 nan 8.230 nan 0.000 0.432 403 L N -0.015 121.155 121.223 -0.088 0.000 2.046 403 L HA -0.196 4.220 4.340 0.127 0.000 0.208 403 L C 2.217 179.017 176.870 -0.116 0.000 1.077 403 L CA 1.693 56.490 54.840 -0.071 0.000 0.747 403 L CB -1.159 40.883 42.059 -0.028 0.000 0.896 403 L HN 0.368 nan 8.230 nan 0.000 0.432 404 N N -0.576 118.036 118.700 -0.147 0.000 2.120 404 N HA -0.146 4.670 4.740 0.127 0.000 0.188 404 N C 1.936 177.299 175.510 -0.246 0.000 1.024 404 N CA 1.671 54.622 53.050 -0.165 0.000 0.852 404 N CB -0.572 37.826 38.487 -0.149 0.000 1.003 404 N HN 0.274 nan 8.380 nan 0.000 0.424 405 V N 1.771 121.468 119.914 -0.362 0.000 2.332 405 V HA -0.184 4.012 4.120 0.127 0.000 0.248 405 V C 2.252 178.106 176.094 -0.399 0.000 1.055 405 V CA 1.213 63.276 62.300 -0.395 0.000 1.038 405 V CB -0.383 31.177 31.823 -0.439 0.000 0.651 405 V HN 0.232 nan 8.190 nan 0.000 0.450 406 I N 0.234 120.612 120.570 -0.321 0.000 2.179 406 I HA -0.217 4.029 4.170 0.127 0.000 0.242 406 I C 2.361 178.361 176.117 -0.196 0.000 1.088 406 I CA 1.422 62.559 61.300 -0.272 0.000 1.357 406 I CB -0.508 37.378 38.000 -0.189 0.000 1.051 406 I HN 0.354 nan 8.210 nan 0.000 0.409 407 N N 0.808 119.418 118.700 -0.150 0.000 2.166 407 N HA -0.179 4.637 4.740 0.127 0.000 0.186 407 N C 1.727 177.141 175.510 -0.160 0.000 1.019 407 N CA 1.335 54.318 53.050 -0.112 0.000 0.856 407 N CB -0.227 38.210 38.487 -0.083 0.000 0.993 407 N HN 0.475 nan 8.380 nan 0.000 0.426 408 E N 0.222 120.293 120.200 -0.215 0.000 2.107 408 E HA 0.017 4.443 4.350 0.127 0.000 0.191 408 E C 1.255 177.684 176.600 -0.285 0.000 0.982 408 E CA 0.643 56.911 56.400 -0.221 0.000 0.809 408 E CB 0.063 29.633 29.700 -0.217 0.000 0.756 408 E HN 0.385 nan 8.360 nan 0.000 0.459 409 N N -0.787 117.622 118.700 -0.486 0.000 2.415 409 N HA 0.055 4.871 4.740 0.127 0.000 0.174 409 N C 1.075 176.198 175.510 -0.644 0.000 1.048 409 N CA 0.715 53.337 53.050 -0.715 0.000 0.895 409 N CB 0.409 38.170 38.487 -1.210 0.000 1.036 409 N HN 0.145 nan 8.380 nan 0.000 0.449 410 F N -0.087 119.834 119.950 -0.047 0.000 2.747 410 F HA 0.297 4.900 4.527 0.126 0.000 0.305 410 F C 1.790 177.624 175.800 0.056 0.000 1.065 410 F CA 0.003 58.038 58.000 0.058 0.000 1.230 410 F CB 0.276 39.340 39.000 0.107 0.000 1.027 410 F HN -0.047 nan 8.300 nan 0.000 0.607 411 G N 1.746 110.614 108.800 0.114 0.000 2.622 411 G HA2 -0.421 3.615 3.960 0.127 0.000 0.307 411 G HA3 -0.421 3.615 3.960 0.127 0.000 0.307 411 G C 0.941 175.927 174.900 0.143 0.000 1.226 411 G CA 0.974 46.094 45.100 0.033 0.000 0.997 411 G HN 0.403 nan 8.290 nan 0.000 0.551 412 T N -0.383 114.253 114.554 0.137 0.000 3.163 412 T HA 0.601 5.027 4.350 0.127 0.000 0.252 412 T C 1.036 175.926 174.700 0.316 0.000 1.056 412 T CA 0.384 62.628 62.100 0.241 0.000 0.947 412 T CB -0.094 68.938 68.868 0.273 0.000 1.016 412 T HN 0.535 nan 8.240 nan 0.000 0.554 413 L N 1.842 123.262 121.223 0.328 0.000 2.395 413 L HA 0.642 5.058 4.340 0.127 0.000 0.269 413 L C 0.914 177.984 176.870 0.333 0.000 1.133 413 L CA -1.126 53.909 54.840 0.325 0.000 0.812 413 L CB 0.646 42.908 42.059 0.340 0.000 1.125 413 L HN 0.217 nan 8.230 nan 0.000 0.452 414 A N 2.910 125.854 122.820 0.207 0.000 2.425 414 A HA 0.548 4.944 4.320 0.127 0.000 0.242 414 A C -0.561 177.031 177.584 0.013 0.000 1.077 414 A CA 0.012 52.058 52.037 0.015 0.000 0.781 414 A CB 0.102 19.008 19.000 -0.157 0.000 1.020 414 A HN 0.593 nan 8.150 nan 0.000 0.494 415 F N -0.493 119.258 119.950 -0.331 0.000 2.726 415 F HA 0.734 5.337 4.527 0.126 0.000 0.324 415 F C -0.243 175.189 175.800 -0.613 0.000 1.140 415 F CA -1.230 56.383 58.000 -0.646 0.000 0.964 415 F CB 0.589 38.792 39.000 -1.327 0.000 1.399 415 F HN 0.852 nan 8.300 nan 0.000 0.491 416 C N -0.450 118.511 119.300 -0.564 0.000 3.154 416 C HA 0.599 5.135 4.460 0.127 0.000 0.312 416 C C 1.294 176.264 174.990 -0.033 0.000 1.349 416 C CA -0.881 57.883 59.018 -0.425 0.000 1.518 416 C CB 1.990 29.254 27.740 -0.793 0.000 1.934 416 C HN 1.063 nan 8.230 nan 0.000 0.462 417 R N 0.192 120.740 120.500 0.081 0.000 2.105 417 R HA -0.094 4.322 4.340 0.127 0.000 0.239 417 R C 2.334 178.743 176.300 0.182 0.000 1.135 417 R CA 1.741 57.955 56.100 0.190 0.000 0.967 417 R CB -0.268 30.200 30.300 0.280 0.000 0.861 417 R HN 0.716 nan 8.270 nan 0.000 0.442 418 R N -0.416 120.144 120.500 0.100 0.000 2.127 418 R HA -0.161 4.255 4.340 0.127 0.000 0.238 418 R C 1.775 178.287 176.300 0.354 0.000 1.134 418 R CA 1.290 57.498 56.100 0.179 0.000 0.975 418 R CB -0.119 30.253 30.300 0.119 0.000 0.865 418 R HN 0.312 nan 8.270 nan 0.000 0.447 419 W N 0.487 121.847 121.300 0.100 0.000 2.519 419 W HA 0.035 4.771 4.660 0.126 0.000 0.266 419 W C 1.722 178.340 176.519 0.165 0.000 1.253 419 W CA 0.322 57.757 57.345 0.150 0.000 1.274 419 W CB -0.511 29.052 29.460 0.172 0.000 1.114 419 W HN 0.086 nan 8.180 nan 0.000 0.596 420 L N -0.356 121.035 121.223 0.280 0.000 2.131 420 L HA -0.126 4.290 4.340 0.127 0.000 0.206 420 L C 2.089 179.000 176.870 0.068 0.000 1.087 420 L CA 1.015 55.867 54.840 0.020 0.000 0.767 420 L CB -0.644 41.133 42.059 -0.470 0.000 0.917 420 L HN -0.202 nan 8.230 nan 0.000 0.441 421 D N 0.621 121.131 120.400 0.184 0.000 2.104 421 D HA -0.203 4.513 4.640 0.127 0.000 0.194 421 D C 2.123 178.519 176.300 0.161 0.000 0.994 421 D CA 1.360 55.495 54.000 0.225 0.000 0.830 421 D CB -0.232 40.706 40.800 0.229 0.000 0.959 421 D HN 0.411 nan 8.370 nan 0.000 0.452 422 R N 0.839 121.438 120.500 0.164 0.000 2.237 422 R HA -0.013 4.403 4.340 0.127 0.000 0.219 422 R C 1.863 178.207 176.300 0.074 0.000 1.080 422 R CA 0.672 56.841 56.100 0.115 0.000 0.995 422 R CB -0.552 29.819 30.300 0.118 0.000 0.875 422 R HN 0.203 nan 8.270 nan 0.000 0.462 423 L N 0.833 122.101 121.223 0.075 0.000 2.612 423 L HA 0.252 4.668 4.340 0.127 0.000 0.230 423 L C 0.878 177.773 176.870 0.040 0.000 1.140 423 L CA 0.522 55.378 54.840 0.026 0.000 0.896 423 L CB 0.205 42.256 42.059 -0.014 0.000 1.065 423 L HN 0.663 nan 8.230 nan 0.000 0.447 424 G N -0.471 108.370 108.800 0.070 0.000 2.159 424 G HA2 -0.217 3.819 3.960 0.127 0.000 0.256 424 G HA3 -0.217 3.819 3.960 0.127 0.000 0.256 424 G C 0.132 175.099 174.900 0.111 0.000 0.977 424 G CA -0.247 44.900 45.100 0.078 0.000 0.652 424 G HN 0.300 nan 8.290 nan 0.000 0.531 425 E N 0.541 120.823 120.200 0.137 0.000 2.354 425 E HA 0.568 4.995 4.350 0.127 0.000 0.269 425 E C 0.084 176.893 176.600 0.350 0.000 1.036 425 E CA 0.332 56.860 56.400 0.212 0.000 0.876 425 E CB 1.674 31.438 29.700 0.107 0.000 1.009 425 E HN 0.295 nan 8.360 nan 0.000 0.416 426 S N 1.698 117.586 115.700 0.313 0.000 2.569 426 S HA 0.282 4.828 4.470 0.127 0.000 0.280 426 S C -0.957 173.692 174.600 0.082 0.000 1.111 426 S CA -0.766 57.545 58.200 0.186 0.000 0.887 426 S CB 0.565 63.818 63.200 0.089 0.000 1.095 426 S HN 0.516 nan 8.310 nan 0.000 0.476 427 K N 1.785 122.112 120.400 -0.122 0.000 3.278 427 K HA -0.213 4.183 4.320 0.127 0.000 0.270 427 K C -0.460 176.079 176.600 -0.100 0.000 0.955 427 K CA 1.251 57.445 56.287 -0.155 0.000 0.723 427 K CB -1.948 30.520 32.500 -0.055 0.000 1.382 427 K HN 0.732 nan 8.250 nan 0.000 0.461 428 Y N -3.080 117.239 120.300 0.033 0.000 2.467 428 Y HA 0.262 4.888 4.550 0.127 0.000 0.250 428 Y C 1.251 177.159 175.900 0.013 0.000 1.155 428 Y CA -0.650 57.469 58.100 0.032 0.000 1.249 428 Y CB -0.057 38.430 38.460 0.046 0.000 1.146 428 Y HN -0.003 nan 8.280 nan 0.000 0.524 429 L N 0.143 121.259 121.223 -0.177 0.000 2.013 429 L HA -0.223 4.193 4.340 0.127 0.000 0.212 429 L C 2.587 179.478 176.870 0.034 0.000 1.073 429 L CA 2.085 56.901 54.840 -0.040 0.000 0.753 429 L CB -0.876 41.116 42.059 -0.111 0.000 0.890 429 L HN 0.390 nan 8.230 nan 0.000 0.432 430 M N -0.549 119.062 119.600 0.018 0.000 2.132 430 M HA -0.088 4.468 4.480 0.127 0.000 0.263 430 M C 2.283 178.615 176.300 0.053 0.000 1.065 430 M CA 1.886 57.205 55.300 0.031 0.000 1.122 430 M CB -0.648 31.963 32.600 0.019 0.000 1.365 430 M HN 0.196 nan 8.290 nan 0.000 0.411 431 A N -0.279 122.587 122.820 0.075 0.000 1.908 431 A HA -0.156 4.240 4.320 0.127 0.000 0.218 431 A C 2.123 179.754 177.584 0.078 0.000 1.181 431 A CA 1.812 53.898 52.037 0.082 0.000 0.627 431 A CB -1.172 17.896 19.000 0.113 0.000 0.818 431 A HN 0.536 nan 8.150 nan 0.000 0.445 432 L N -0.052 121.229 121.223 0.096 0.000 2.046 432 L HA -0.120 4.296 4.340 0.127 0.000 0.208 432 L C 2.289 179.186 176.870 0.045 0.000 1.077 432 L CA 2.568 57.436 54.840 0.046 0.000 0.747 432 L CB -0.601 41.454 42.059 -0.006 0.000 0.896 432 L HN 0.478 nan 8.230 nan 0.000 0.432 433 K N -0.841 119.593 120.400 0.056 0.000 2.057 433 K HA -0.194 4.203 4.320 0.127 0.000 0.207 433 K C 1.889 178.523 176.600 0.056 0.000 1.049 433 K CA 1.495 57.821 56.287 0.065 0.000 0.931 433 K CB -0.050 32.483 32.500 0.056 0.000 0.714 433 K HN 0.388 nan 8.250 nan 0.000 0.440 434 N N 1.111 119.841 118.700 0.049 0.000 2.069 434 N HA -0.170 4.646 4.740 0.127 0.000 0.191 434 N C 1.857 177.393 175.510 0.043 0.000 1.031 434 N CA 1.206 54.280 53.050 0.040 0.000 0.852 434 N CB -0.339 38.169 38.487 0.036 0.000 1.018 434 N HN 0.205 nan 8.380 nan 0.000 0.423 435 L N 0.106 121.360 121.223 0.053 0.000 2.083 435 L HA -0.176 4.241 4.340 0.127 0.000 0.209 435 L C 2.394 179.307 176.870 0.072 0.000 1.083 435 L CA 0.837 55.714 54.840 0.061 0.000 0.752 435 L CB -0.477 41.629 42.059 0.078 0.000 0.899 435 L HN 0.227 nan 8.230 nan 0.000 0.433 436 C N -0.207 119.143 119.300 0.084 0.000 2.453 436 C HA -0.137 4.399 4.460 0.127 0.000 0.277 436 C C 2.414 177.434 174.990 0.050 0.000 1.262 436 C CA 0.455 59.525 59.018 0.086 0.000 1.718 436 C CB -0.725 27.084 27.740 0.115 0.000 2.031 436 C HN 0.539 nan 8.230 nan 0.000 0.480 437 D N 0.827 121.253 120.400 0.043 0.000 2.218 437 D HA -0.063 4.653 4.640 0.127 0.000 0.204 437 D C 1.884 178.196 176.300 0.021 0.000 0.976 437 D CA 0.972 54.988 54.000 0.027 0.000 0.853 437 D CB -0.340 40.475 40.800 0.025 0.000 0.939 437 D HN 0.480 nan 8.370 nan 0.000 0.481 438 L N -0.589 120.648 121.223 0.024 0.000 2.492 438 L HA 0.095 4.511 4.340 0.127 0.000 0.223 438 L C 1.599 178.480 176.870 0.018 0.000 1.132 438 L CA 0.552 55.402 54.840 0.016 0.000 0.850 438 L CB -0.109 41.958 42.059 0.013 0.000 0.966 438 L HN 0.127 nan 8.230 nan 0.000 0.454 439 G N 0.083 108.899 108.800 0.027 0.000 2.143 439 G HA2 -0.301 3.735 3.960 0.127 0.000 0.249 439 G HA3 -0.301 3.735 3.960 0.127 0.000 0.249 439 G C 0.772 175.697 174.900 0.042 0.000 0.981 439 G CA 0.474 45.590 45.100 0.028 0.000 0.665 439 G HN 0.365 nan 8.290 nan 0.000 0.528 440 I N -0.574 120.025 120.570 0.049 0.000 2.406 440 I HA 0.116 4.362 4.170 0.127 0.000 0.249 440 I C 0.966 177.145 176.117 0.104 0.000 1.122 440 I CA 0.900 62.236 61.300 0.059 0.000 1.431 440 I CB 0.130 38.156 38.000 0.044 0.000 1.087 440 I HN 0.092 nan 8.210 nan 0.000 0.424 441 V N 0.808 120.796 119.914 0.123 0.000 2.735 441 V HA 0.340 4.536 4.120 0.127 0.000 0.310 441 V C -1.125 175.054 176.094 0.142 0.000 1.061 441 V CA -0.860 61.550 62.300 0.184 0.000 0.913 441 V CB 2.249 34.222 31.823 0.250 0.000 1.005 441 V HN 0.015 nan 8.190 nan 0.000 0.428 442 D N 4.661 125.144 120.400 0.139 0.000 2.256 442 D HA 0.455 5.171 4.640 0.127 0.000 0.246 442 D C -2.693 173.542 176.300 -0.109 0.000 1.042 442 D CA -1.214 52.770 54.000 -0.027 0.000 0.841 442 D CB 2.686 43.408 40.800 -0.130 0.000 1.223 442 D HN 0.293 nan 8.370 nan 0.000 0.470 443 P HA 0.262 nan 4.420 nan 0.000 0.286 443 P C -1.118 175.819 177.300 -0.604 0.000 1.261 443 P CA -0.450 62.440 63.100 -0.349 0.000 0.821 443 P CB 0.763 32.356 31.700 -0.177 0.000 1.013 444 Y N 2.808 122.865 120.300 -0.406 0.000 2.705 444 Y HA 0.278 4.904 4.550 0.127 0.000 0.355 444 Y C -1.846 173.876 175.900 -0.297 0.000 1.039 444 Y CA -2.193 55.729 58.100 -0.297 0.000 1.233 444 Y CB 1.286 39.501 38.460 -0.409 0.000 1.103 444 Y HN 0.292 nan 8.280 nan 0.000 0.624 445 P HA 0.147 nan 4.420 nan 0.000 0.272 445 P C -2.712 174.553 177.300 -0.059 0.000 1.240 445 P CA -1.708 61.330 63.100 -0.103 0.000 0.791 445 P CB 0.761 32.411 31.700 -0.083 0.000 0.978 446 P HA 0.123 nan 4.420 nan 0.000 0.266 446 P C -0.597 176.628 177.300 -0.125 0.000 1.195 446 P CA 0.656 63.724 63.100 -0.054 0.000 0.768 446 P CB 0.207 31.917 31.700 0.017 0.000 0.838 447 L N 3.675 124.773 121.223 -0.208 0.000 2.294 447 L HA 0.436 4.852 4.340 0.127 0.000 0.283 447 L C -0.509 176.156 176.870 -0.342 0.000 1.015 447 L CA -0.481 54.184 54.840 -0.292 0.000 0.831 447 L CB 0.812 42.650 42.059 -0.367 0.000 1.217 447 L HN 0.389 nan 8.230 nan 0.000 0.420 448 c N 0.801 119.133 118.600 -0.447 0.000 2.634 448 c HA 0.498 5.144 4.570 0.127 0.000 0.313 448 c C 0.255 174.001 174.090 -0.574 0.000 1.198 448 c CA -0.917 55.141 56.329 -0.451 0.000 1.605 448 c CB 2.035 44.324 42.510 -0.369 0.000 2.196 448 c HN 0.673 nan 8.230 nan 0.000 0.486 449 D N 0.264 120.467 120.400 -0.328 0.000 2.478 449 D HA 0.342 5.058 4.640 0.127 0.000 0.274 449 D C 0.140 176.376 176.300 -0.107 0.000 1.234 449 D CA -0.225 53.653 54.000 -0.202 0.000 1.069 449 D CB 0.665 41.379 40.800 -0.144 0.000 1.113 449 D HN 0.274 nan 8.370 nan 0.000 0.571 450 I N 0.991 121.550 120.570 -0.018 0.000 2.813 450 I HA -0.064 4.182 4.170 0.127 0.000 0.287 450 I C 1.198 177.288 176.117 -0.046 0.000 1.196 450 I CA 0.245 61.558 61.300 0.021 0.000 1.421 450 I CB -0.378 37.626 38.000 0.007 0.000 1.365 450 I HN 0.366 nan 8.210 nan 0.000 0.591 451 K N 3.154 123.538 120.400 -0.026 0.000 2.489 451 K HA 0.172 4.568 4.320 0.127 0.000 0.278 451 K C 0.996 177.534 176.600 -0.103 0.000 1.000 451 K CA 1.001 57.250 56.287 -0.063 0.000 1.012 451 K CB 0.153 32.633 32.500 -0.035 0.000 0.903 451 K HN 0.897 nan 8.250 nan 0.000 0.485 452 G N 2.042 110.741 108.800 -0.168 0.000 2.217 452 G HA2 -0.304 3.732 3.960 0.127 0.000 0.246 452 G HA3 -0.304 3.732 3.960 0.127 0.000 0.246 452 G C 0.016 174.633 174.900 -0.472 0.000 0.990 452 G CA 0.325 45.282 45.100 -0.239 0.000 0.627 452 G HN 0.881 nan 8.290 nan 0.000 0.522 453 S N -0.373 115.087 115.700 -0.401 0.000 2.632 453 S HA 0.750 5.296 4.470 0.127 0.000 0.267 453 S C -0.354 173.868 174.600 -0.631 0.000 1.276 453 S CA -0.508 57.417 58.200 -0.459 0.000 0.998 453 S CB 1.360 64.427 63.200 -0.221 0.000 0.953 453 S HN 0.519 nan 8.310 nan 0.000 0.547 454 Y N 0.076 120.294 120.300 -0.135 0.000 2.409 454 Y HA 0.562 5.188 4.550 0.127 0.000 0.343 454 Y C 0.591 176.398 175.900 -0.155 0.000 0.973 454 Y CA -0.756 57.256 58.100 -0.147 0.000 1.064 454 Y CB 2.406 40.804 38.460 -0.104 0.000 1.207 454 Y HN 0.924 nan 8.280 nan 0.000 0.452 455 T N -0.215 114.328 114.554 -0.018 0.000 2.893 455 T HA 0.942 5.368 4.350 0.127 0.000 0.291 455 T C -0.719 173.936 174.700 -0.075 0.000 1.028 455 T CA -0.850 61.228 62.100 -0.037 0.000 0.995 455 T CB 1.868 70.711 68.868 -0.041 0.000 1.051 455 T HN 0.828 nan 8.240 nan 0.000 0.470 456 A N 1.877 124.661 122.820 -0.060 0.000 2.454 456 A HA 0.855 5.251 4.320 0.127 0.000 0.302 456 A C -0.801 176.660 177.584 -0.205 0.000 1.079 456 A CA -0.878 51.065 52.037 -0.156 0.000 0.731 456 A CB 2.093 21.023 19.000 -0.115 0.000 1.299 456 A HN 1.022 nan 8.150 nan 0.000 0.413 457 Q N 0.626 120.148 119.800 -0.463 0.000 2.379 457 Q HA 0.716 5.132 4.340 0.127 0.000 0.278 457 Q C -2.338 173.124 176.000 -0.897 0.000 1.068 457 Q CA -0.446 54.935 55.803 -0.703 0.000 0.816 457 Q CB 1.804 30.006 28.738 -0.894 0.000 1.387 457 Q HN 0.621 nan 8.270 nan 0.000 0.413 458 F N 1.103 120.777 119.950 -0.460 0.000 2.588 458 F HA 0.460 5.063 4.527 0.127 0.000 0.314 458 F C -0.577 175.032 175.800 -0.317 0.000 1.134 458 F CA -0.457 57.330 58.000 -0.355 0.000 0.961 458 F CB 2.413 41.246 39.000 -0.279 0.000 1.239 458 F HN 0.606 nan 8.300 nan 0.000 0.448 459 E N 2.417 122.555 120.200 -0.103 0.000 2.366 459 E HA 0.454 4.880 4.350 0.127 0.000 0.278 459 E C -1.879 174.626 176.600 -0.158 0.000 0.923 459 E CA -0.654 55.679 56.400 -0.112 0.000 0.761 459 E CB 1.792 31.417 29.700 -0.125 0.000 1.231 459 E HN 0.632 nan 8.360 nan 0.000 0.443 460 H N 0.729 119.814 119.070 0.025 0.000 2.961 460 H HA 0.374 5.006 4.556 0.128 0.000 0.371 460 H C -1.045 174.243 175.328 -0.067 0.000 1.190 460 H CA -0.495 55.540 56.048 -0.022 0.000 1.138 460 H CB 2.352 32.098 29.762 -0.027 0.000 1.816 460 H HN 0.409 nan 8.280 nan 0.000 0.551 461 T N 3.517 118.114 114.554 0.071 0.000 2.829 461 T HA 0.532 4.958 4.350 0.127 0.000 0.282 461 T C 0.551 175.207 174.700 -0.075 0.000 0.990 461 T CA -0.646 61.446 62.100 -0.013 0.000 1.028 461 T CB 0.371 69.238 68.868 -0.003 0.000 0.951 461 T HN 0.452 nan 8.240 nan 0.000 0.460 462 I N 0.575 121.087 120.570 -0.096 0.000 2.689 462 I HA 0.689 4.935 4.170 0.127 0.000 0.299 462 I C -1.391 174.604 176.117 -0.203 0.000 1.059 462 I CA -1.475 59.735 61.300 -0.150 0.000 1.055 462 I CB 1.732 39.668 38.000 -0.107 0.000 1.243 462 I HN 0.422 nan 8.210 nan 0.000 0.425 463 L N 5.738 126.778 121.223 -0.304 0.000 2.287 463 L HA 0.452 4.868 4.340 0.127 0.000 0.287 463 L C -0.315 176.364 176.870 -0.317 0.000 1.022 463 L CA -0.654 53.938 54.840 -0.414 0.000 0.814 463 L CB 1.675 43.312 42.059 -0.703 0.000 1.217 463 L HN 0.558 nan 8.230 nan 0.000 0.420 464 L N 4.577 125.714 121.223 -0.144 0.000 2.423 464 L HA 0.316 4.732 4.340 0.127 0.000 0.249 464 L C 0.562 177.422 176.870 -0.016 0.000 1.276 464 L CA -0.191 54.672 54.840 0.039 0.000 1.199 464 L CB -0.496 41.648 42.059 0.142 0.000 1.407 464 L HN 0.622 nan 8.230 nan 0.000 0.410 465 R N 1.465 121.836 120.500 -0.215 0.000 2.641 465 R HA 0.104 4.520 4.340 0.127 0.000 0.269 465 R C -1.301 175.023 176.300 0.040 0.000 1.074 465 R CA -1.453 54.498 56.100 -0.248 0.000 1.133 465 R CB 0.405 30.363 30.300 -0.569 0.000 1.029 465 R HN 0.083 nan 8.270 nan 0.000 0.488 466 P HA -0.203 nan 4.420 nan 0.000 0.216 466 P C 1.094 178.419 177.300 0.042 0.000 1.153 466 P CA 1.666 64.813 63.100 0.079 0.000 0.858 466 P CB 0.176 31.943 31.700 0.112 0.000 0.789 467 T N -5.077 109.483 114.554 0.009 0.000 3.054 467 T HA 0.101 4.527 4.350 0.127 0.000 0.259 467 T C 0.865 175.509 174.700 -0.093 0.000 1.092 467 T CA 0.561 62.629 62.100 -0.053 0.000 1.121 467 T CB -1.142 67.691 68.868 -0.058 0.000 0.912 467 T HN 0.308 nan 8.240 nan 0.000 0.489 468 C N -0.713 118.513 119.300 -0.123 0.000 3.211 468 C HA 0.705 5.241 4.460 0.127 0.000 0.350 468 C C -1.475 173.106 174.990 -0.682 0.000 1.413 468 C CA -1.747 57.009 59.018 -0.436 0.000 1.203 468 C CB 1.175 28.700 27.740 -0.360 0.000 1.506 468 C HN 0.479 nan 8.230 nan 0.000 0.448 469 K N 0.990 120.820 120.400 -0.950 0.000 2.240 469 K HA 0.540 4.936 4.320 0.127 0.000 0.271 469 K C -0.657 175.675 176.600 -0.447 0.000 1.018 469 K CA 0.192 56.057 56.287 -0.702 0.000 0.874 469 K CB 0.898 32.951 32.500 -0.745 0.000 1.098 469 K HN 0.814 nan 8.250 nan 0.000 0.458 470 E N 4.162 124.134 120.200 -0.381 0.000 2.129 470 E HA 0.163 4.589 4.350 0.127 0.000 0.268 470 E C -1.036 175.395 176.600 -0.283 0.000 0.900 470 E CA -0.794 55.410 56.400 -0.327 0.000 0.755 470 E CB 1.409 30.898 29.700 -0.353 0.000 1.117 470 E HN 0.378 nan 8.360 nan 0.000 0.410 471 V N 6.427 126.184 119.914 -0.262 0.000 2.153 471 V HA -0.022 4.174 4.120 0.127 0.000 0.250 471 V C 1.396 177.332 176.094 -0.263 0.000 1.334 471 V CA 0.065 62.202 62.300 -0.271 0.000 1.249 471 V CB 0.331 31.960 31.823 -0.322 0.000 1.371 471 V HN 0.674 nan 8.190 nan 0.000 0.498 472 V N 4.182 123.968 119.914 -0.213 0.000 2.546 472 V HA -0.191 4.005 4.120 0.127 0.000 0.254 472 V C 2.192 178.213 176.094 -0.121 0.000 1.076 472 V CA 2.734 64.945 62.300 -0.149 0.000 1.087 472 V CB 0.226 31.985 31.823 -0.106 0.000 0.674 472 V HN 0.958 nan 8.190 nan 0.000 0.470 473 S N -0.754 114.862 115.700 -0.140 0.000 2.577 473 S HA 0.197 4.743 4.470 0.127 0.000 0.219 473 S C 0.897 175.391 174.600 -0.176 0.000 0.962 473 S CA -0.354 57.791 58.200 -0.091 0.000 0.921 473 S CB -0.217 62.975 63.200 -0.013 0.000 0.789 473 S HN 0.552 nan 8.310 nan 0.000 0.497 474 R N 1.801 122.054 120.500 -0.411 0.000 2.623 474 R HA 0.521 4.937 4.340 0.127 0.000 0.271 474 R C 0.448 176.604 176.300 -0.240 0.000 1.043 474 R CA 0.889 56.693 56.100 -0.492 0.000 1.083 474 R CB -0.102 29.934 30.300 -0.439 0.000 0.974 474 R HN 0.361 nan 8.270 nan 0.000 0.436 475 G N 1.157 109.824 108.800 -0.222 0.000 3.022 475 G HA2 0.187 4.223 3.960 0.127 0.000 0.284 475 G HA3 0.187 4.223 3.960 0.127 0.000 0.284 475 G C -0.679 174.155 174.900 -0.109 0.000 1.375 475 G CA -0.543 44.469 45.100 -0.148 0.000 0.902 475 G HN 0.585 nan 8.290 nan 0.000 0.538 476 D N -0.267 120.094 120.400 -0.064 0.000 2.317 476 D HA 0.008 4.724 4.640 0.127 0.000 0.211 476 D C 1.759 178.048 176.300 -0.019 0.000 0.966 476 D CA 1.176 55.155 54.000 -0.035 0.000 0.876 476 D CB 0.250 41.040 40.800 -0.017 0.000 0.927 476 D HN 0.476 nan 8.370 nan 0.000 0.519 477 D N -0.506 119.879 120.400 -0.024 0.000 2.149 477 D HA -0.067 4.649 4.640 0.127 0.000 0.206 477 D C 0.890 177.287 176.300 0.162 0.000 0.967 477 D CA 0.869 54.900 54.000 0.050 0.000 0.848 477 D CB -0.291 40.546 40.800 0.061 0.000 0.998 477 D HN 0.397 nan 8.370 nan 0.000 0.474 478 Y N 0.000 120.319 120.300 0.032 0.000 2.660 478 Y HA 0.000 4.626 4.550 0.127 0.000 0.201 478 Y CA 0.000 58.142 58.100 0.070 0.000 1.940 478 Y CB 0.000 38.492 38.460 0.053 0.000 1.050 478 Y HN 0.000 nan 8.280 nan 0.000 0.758