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 1i7l_1_A DATA FIRST_RESID 113 DATA SEQUENCE KAKVLLVVDE PHTDWAKCFR GKKILGDYDI KVEQAEFSEL NLVAHADGTY DATA SEQUENCE AVDMQVLRNG TKVVRSFRPD FVLIRQHAFG MAENEDFRHL VIGMQYAGLP DATA SEQUENCE SINSLESIYN FCDKPWVFAQ MVAIFKTLGG EKFPLIEQTY YPNHREMLTL DATA SEQUENCE PTFPVVVKIG HAHSGMGKVK VENHYDFQDI ASVVALTQTY ATAEPFIDAK DATA SEQUENCE YDIRVQKIGN NYKAYMRTSI SGNWKTNTGS AMLEQIAMSD RYKLWVDACS DATA SEQUENCE EMFGGLDICA VKAVHGKDGK DYIFEVMDCS MPLIGEHQVE DRQLITDLVI DATA SEQUENCE SKMNQLLSR 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 113 K HA 0.000 nan 4.320 nan 0.000 0.191 113 K C 0.000 176.715 176.600 0.192 0.000 0.988 113 K CA 0.000 56.323 56.287 0.060 0.000 0.838 113 K CB 0.000 32.431 32.500 -0.115 0.000 1.064 114 A N 2.887 125.832 122.820 0.209 0.000 2.454 114 A HA 0.767 5.088 4.320 0.001 0.000 0.302 114 A C -1.338 176.316 177.584 0.117 0.000 1.079 114 A CA -0.894 51.260 52.037 0.194 0.000 0.731 114 A CB 1.386 20.442 19.000 0.093 0.000 1.299 114 A HN 0.289 nan 8.150 nan 0.000 0.413 115 K N 1.117 121.551 120.400 0.057 0.000 2.201 115 K HA 0.477 4.798 4.320 0.001 0.000 0.278 115 K C -0.574 176.015 176.600 -0.019 0.000 1.027 115 K CA -0.433 55.841 56.287 -0.022 0.000 0.909 115 K CB 1.485 33.932 32.500 -0.087 0.000 1.062 115 K HN 0.414 nan 8.250 nan 0.000 0.465 116 V N 4.269 124.185 119.914 0.004 0.000 2.461 116 V HA 0.205 4.325 4.120 0.001 0.000 0.275 116 V C -0.030 176.056 176.094 -0.013 0.000 1.047 116 V CA -0.894 61.401 62.300 -0.009 0.000 0.955 116 V CB 0.942 32.798 31.823 0.056 0.000 0.988 116 V HN 0.506 nan 8.190 nan 0.000 0.471 117 L N 6.684 127.842 121.223 -0.110 0.000 2.305 117 L HA 0.653 4.994 4.340 0.001 0.000 0.284 117 L C -0.770 176.012 176.870 -0.146 0.000 1.013 117 L CA -0.372 54.385 54.840 -0.139 0.000 0.819 117 L CB 1.433 43.269 42.059 -0.372 0.000 1.227 117 L HN 0.625 nan 8.230 nan 0.000 0.417 118 L N 6.489 127.682 121.223 -0.050 0.000 2.275 118 L HA 0.673 5.014 4.340 0.001 0.000 0.288 118 L C -1.053 175.734 176.870 -0.138 0.000 1.046 118 L CA 0.005 54.819 54.840 -0.044 0.000 0.805 118 L CB 1.498 43.624 42.059 0.112 0.000 1.193 118 L HN 0.452 nan 8.230 nan 0.000 0.426 119 V N 5.872 125.672 119.914 -0.190 0.000 2.448 119 V HA 0.428 4.549 4.120 0.001 0.000 0.295 119 V C -0.445 175.495 176.094 -0.257 0.000 1.025 119 V CA -0.722 61.403 62.300 -0.292 0.000 0.859 119 V CB 1.895 33.481 31.823 -0.394 0.000 0.988 119 V HN 0.511 nan 8.190 nan 0.000 0.431 120 V N 4.485 124.200 119.914 -0.331 0.000 2.304 120 V HA 0.597 4.718 4.120 0.001 0.000 0.269 120 V C -0.444 175.449 176.094 -0.336 0.000 1.036 120 V CA 0.086 62.134 62.300 -0.420 0.000 0.840 120 V CB 0.960 32.334 31.823 -0.750 0.000 1.036 120 V HN 0.987 nan 8.190 nan 0.000 0.466 121 D N 2.423 122.704 120.400 -0.197 0.000 2.653 121 D HA 0.279 4.920 4.640 0.001 0.000 0.258 121 D C -0.542 175.736 176.300 -0.037 0.000 1.252 121 D CA -0.633 53.323 54.000 -0.073 0.000 0.777 121 D CB 1.887 42.733 40.800 0.077 0.000 1.339 121 D HN 0.489 nan 8.370 nan 0.000 0.422 122 E N 0.887 121.075 120.200 -0.020 0.000 2.404 122 E HA 0.187 4.538 4.350 0.001 0.000 0.261 122 E C -1.599 174.930 176.600 -0.118 0.000 1.074 122 E CA -1.293 55.108 56.400 0.002 0.000 0.917 122 E CB 0.633 30.459 29.700 0.210 0.000 0.965 122 E HN 0.188 nan 8.360 nan 0.000 0.433 123 P HA -0.194 nan 4.420 nan 0.000 0.226 123 P C 0.681 177.969 177.300 -0.020 0.000 1.146 123 P CA 1.139 64.237 63.100 -0.002 0.000 0.773 123 P CB -0.025 31.706 31.700 0.051 0.000 0.772 124 H N -3.004 116.066 119.070 -0.000 0.000 2.512 124 H HA 0.141 4.698 4.556 0.002 0.000 0.279 124 H C 0.027 175.316 175.328 -0.066 0.000 0.999 124 H CA 0.635 56.668 56.048 -0.025 0.000 1.283 124 H CB -1.054 28.697 29.762 -0.019 0.000 1.421 124 H HN -0.070 nan 8.280 nan 0.000 0.554 125 T N 2.478 116.711 114.554 -0.535 0.000 2.845 125 T HA 0.097 4.448 4.350 0.001 0.000 0.288 125 T C -0.207 174.273 174.700 -0.366 0.000 0.980 125 T CA -0.472 61.355 62.100 -0.454 0.000 1.071 125 T CB 1.700 70.240 68.868 -0.547 0.000 0.941 125 T HN 0.206 nan 8.240 nan 0.000 0.487 126 D N 1.844 122.022 120.400 -0.370 0.000 2.622 126 D HA 0.189 4.830 4.640 0.001 0.000 0.262 126 D C 0.265 176.457 176.300 -0.181 0.000 1.189 126 D CA -0.800 53.077 54.000 -0.204 0.000 0.985 126 D CB -0.082 40.640 40.800 -0.129 0.000 0.994 126 D HN 0.602 nan 8.370 nan 0.000 0.513 127 W N 2.124 123.432 121.300 0.014 0.000 2.364 127 W HA -0.109 4.552 4.660 0.001 0.000 0.281 127 W C 2.318 178.945 176.519 0.180 0.000 1.219 127 W CA 0.804 58.217 57.345 0.113 0.000 1.220 127 W CB -0.044 29.483 29.460 0.112 0.000 1.127 127 W HN 0.466 nan 8.180 nan 0.000 0.556 128 A N 0.103 123.074 122.820 0.250 0.000 2.070 128 A HA -0.200 4.121 4.320 0.001 0.000 0.220 128 A C 1.899 179.574 177.584 0.153 0.000 1.159 128 A CA 1.795 53.941 52.037 0.182 0.000 0.656 128 A CB -0.600 18.446 19.000 0.077 0.000 0.800 128 A HN 0.349 nan 8.150 nan 0.000 0.453 129 K N -0.768 119.683 120.400 0.085 0.000 2.076 129 K HA -0.081 4.239 4.320 0.001 0.000 0.204 129 K C 1.817 178.425 176.600 0.014 0.000 1.051 129 K CA 1.462 57.763 56.287 0.022 0.000 0.949 129 K CB -0.339 32.137 32.500 -0.041 0.000 0.726 129 K HN 0.504 nan 8.250 nan 0.000 0.443 130 C N 0.225 119.530 119.300 0.009 0.000 2.422 130 C HA -0.032 4.428 4.460 0.001 0.000 0.279 130 C C 1.913 176.789 174.990 -0.191 0.000 1.305 130 C CA 0.386 59.337 59.018 -0.112 0.000 1.757 130 C CB -0.962 26.684 27.740 -0.156 0.000 1.962 130 C HN 0.394 nan 8.230 nan 0.000 0.499 131 F N 0.110 120.102 119.950 0.070 0.000 2.727 131 F HA 0.210 4.738 4.527 0.001 0.000 0.302 131 F C 1.245 177.058 175.800 0.022 0.000 1.097 131 F CA -0.193 57.836 58.000 0.047 0.000 1.330 131 F CB -0.258 38.771 39.000 0.050 0.000 1.084 131 F HN -0.025 nan 8.300 nan 0.000 0.578 132 R N 0.545 121.131 120.500 0.144 0.000 2.480 132 R HA 0.270 4.611 4.340 0.001 0.000 0.303 132 R C 1.343 177.676 176.300 0.055 0.000 0.985 132 R CA 1.305 57.456 56.100 0.085 0.000 1.051 132 R CB -0.243 30.086 30.300 0.047 0.000 0.935 132 R HN 0.457 nan 8.270 nan 0.000 0.410 133 G N 3.116 111.949 108.800 0.056 0.000 2.253 133 G HA2 -0.278 3.683 3.960 0.001 0.000 0.251 133 G HA3 -0.278 3.683 3.960 0.001 0.000 0.251 133 G C -0.249 174.678 174.900 0.044 0.000 0.998 133 G CA 0.191 45.314 45.100 0.038 0.000 0.621 133 G HN 0.532 nan 8.290 nan 0.000 0.524 134 K N 1.016 121.456 120.400 0.068 0.000 2.355 134 K HA 0.428 4.749 4.320 0.001 0.000 0.270 134 K C 0.352 177.003 176.600 0.085 0.000 1.003 134 K CA 0.266 56.596 56.287 0.072 0.000 0.957 134 K CB 0.820 33.383 32.500 0.106 0.000 0.939 134 K HN 0.247 nan 8.250 nan 0.000 0.482 135 K N 2.256 122.696 120.400 0.067 0.000 2.328 135 K HA 0.566 4.887 4.320 0.001 0.000 0.246 135 K C 0.314 176.959 176.600 0.074 0.000 0.955 135 K CA -0.771 55.560 56.287 0.073 0.000 0.817 135 K CB 1.717 34.248 32.500 0.052 0.000 1.208 135 K HN 0.664 nan 8.250 nan 0.000 0.432 136 I N -1.760 118.869 120.570 0.098 0.000 2.828 136 I HA 0.383 4.554 4.170 0.001 0.000 0.302 136 I C 0.178 176.381 176.117 0.142 0.000 1.101 136 I CA -1.211 60.136 61.300 0.077 0.000 1.031 136 I CB 1.592 39.606 38.000 0.023 0.000 1.231 136 I HN 0.553 nan 8.210 nan 0.000 0.427 137 L N 3.983 125.268 121.223 0.103 0.000 3.717 137 L HA -0.301 4.040 4.340 0.001 0.000 0.414 137 L C 1.185 178.151 176.870 0.159 0.000 1.228 137 L CA 0.742 55.670 54.840 0.146 0.000 0.918 137 L CB -2.238 39.950 42.059 0.215 0.000 1.865 137 L HN 1.368 nan 8.230 nan 0.000 0.922 138 G N 0.457 109.313 108.800 0.094 0.000 5.426 138 G HA2 -0.418 3.543 3.960 0.001 0.000 0.297 138 G HA3 -0.418 3.543 3.960 0.001 0.000 0.297 138 G C 0.301 175.223 174.900 0.037 0.000 1.422 138 G CA 0.783 45.917 45.100 0.056 0.000 0.938 138 G HN 0.722 nan 8.290 nan 0.000 0.754 139 D N 0.244 120.644 120.400 0.002 0.000 2.433 139 D HA 0.362 5.003 4.640 0.001 0.000 0.211 139 D C 0.374 176.602 176.300 -0.120 0.000 1.114 139 D CA -0.349 53.607 54.000 -0.073 0.000 0.837 139 D CB -0.219 40.500 40.800 -0.135 0.000 0.984 139 D HN 0.505 nan 8.370 nan 0.000 0.505 140 Y N 1.432 121.736 120.300 0.006 0.000 2.346 140 Y HA 0.260 4.811 4.550 0.001 0.000 0.330 140 Y C 1.100 177.004 175.900 0.007 0.000 1.178 140 Y CA -0.177 57.927 58.100 0.005 0.000 1.331 140 Y CB 0.696 39.159 38.460 0.004 0.000 1.253 140 Y HN -0.144 nan 8.280 nan 0.000 0.529 141 D N 2.305 122.799 120.400 0.158 0.000 2.432 141 D HA 0.389 5.029 4.640 0.001 0.000 0.258 141 D C -0.500 175.859 176.300 0.097 0.000 1.146 141 D CA -0.183 53.879 54.000 0.103 0.000 1.015 141 D CB 1.539 42.377 40.800 0.063 0.000 1.107 141 D HN 0.352 nan 8.370 nan 0.000 0.529 142 I N 1.212 121.822 120.570 0.066 0.000 2.362 142 I HA 0.111 4.282 4.170 0.001 0.000 0.289 142 I C -0.112 175.996 176.117 -0.015 0.000 0.994 142 I CA -0.839 60.467 61.300 0.011 0.000 1.158 142 I CB 1.489 39.492 38.000 0.005 0.000 1.315 142 I HN -0.050 nan 8.210 nan 0.000 0.451 143 K N 6.780 127.152 120.400 -0.046 0.000 2.263 143 K HA 0.411 4.732 4.320 0.001 0.000 0.272 143 K C -1.217 175.304 176.600 -0.131 0.000 1.033 143 K CA -0.395 55.854 56.287 -0.063 0.000 0.884 143 K CB 1.077 33.547 32.500 -0.049 0.000 1.107 143 K HN 0.333 nan 8.250 nan 0.000 0.460 144 V N 4.819 124.654 119.914 -0.132 0.000 2.465 144 V HA 0.311 4.432 4.120 0.001 0.000 0.279 144 V C -0.178 175.790 176.094 -0.210 0.000 1.045 144 V CA -0.510 61.682 62.300 -0.179 0.000 0.938 144 V CB 1.312 33.078 31.823 -0.095 0.000 0.986 144 V HN 0.710 nan 8.190 nan 0.000 0.467 145 E N 4.346 124.367 120.200 -0.297 0.000 2.165 145 E HA 0.424 4.775 4.350 0.001 0.000 0.266 145 E C -0.724 175.737 176.600 -0.232 0.000 0.889 145 E CA -0.342 55.806 56.400 -0.421 0.000 0.756 145 E CB 2.258 31.366 29.700 -0.986 0.000 1.131 145 E HN 0.712 nan 8.360 nan 0.000 0.411 146 Q N 1.423 121.140 119.800 -0.137 0.000 2.365 146 Q HA 0.773 5.114 4.340 0.001 0.000 0.269 146 Q C -1.648 174.328 176.000 -0.040 0.000 1.061 146 Q CA -0.715 55.051 55.803 -0.063 0.000 0.816 146 Q CB 1.961 30.710 28.738 0.018 0.000 1.325 146 Q HN 0.598 nan 8.270 nan 0.000 0.446 147 A N 2.684 125.474 122.820 -0.051 0.000 2.549 147 A HA 0.384 4.705 4.320 0.001 0.000 0.291 147 A C -1.648 175.867 177.584 -0.114 0.000 1.034 147 A CA -0.823 51.189 52.037 -0.041 0.000 0.655 147 A CB 1.187 20.195 19.000 0.012 0.000 1.299 147 A HN 0.766 nan 8.150 nan 0.000 0.427 148 E N 0.027 120.170 120.200 -0.095 0.000 2.283 148 E HA 0.432 4.783 4.350 0.001 0.000 0.267 148 E C -0.069 176.410 176.600 -0.202 0.000 1.045 148 E CA -0.692 55.614 56.400 -0.158 0.000 0.884 148 E CB 0.488 30.158 29.700 -0.050 0.000 1.106 148 E HN 0.489 nan 8.360 nan 0.000 0.408 149 F N 1.177 120.922 119.950 -0.342 0.000 2.154 149 F HA -0.240 4.288 4.527 0.001 0.000 0.301 149 F C 2.596 178.013 175.800 -0.638 0.000 1.087 149 F CA 1.790 59.396 58.000 -0.658 0.000 1.274 149 F CB -0.638 37.584 39.000 -1.296 0.000 1.009 149 F HN 0.408 nan 8.300 nan 0.000 0.485 150 S N -0.638 114.908 115.700 -0.257 0.000 2.507 150 S HA -0.149 4.322 4.470 0.001 0.000 0.235 150 S C 1.242 175.899 174.600 0.096 0.000 0.988 150 S CA 1.197 59.438 58.200 0.068 0.000 0.944 150 S CB -0.585 62.729 63.200 0.190 0.000 0.762 150 S HN 0.596 nan 8.310 nan 0.000 0.526 151 E N 0.250 120.473 120.200 0.039 0.000 2.498 151 E HA 0.370 4.721 4.350 0.001 0.000 0.203 151 E C -0.324 176.315 176.600 0.065 0.000 1.013 151 E CA -0.193 56.243 56.400 0.061 0.000 0.927 151 E CB 0.290 30.019 29.700 0.048 0.000 1.012 151 E HN 0.448 nan 8.360 nan 0.000 0.482 152 L N 0.707 121.966 121.223 0.060 0.000 2.334 152 L HA 0.482 4.823 4.340 0.001 0.000 0.272 152 L C -0.291 176.624 176.870 0.075 0.000 1.020 152 L CA -0.617 54.259 54.840 0.061 0.000 0.812 152 L CB 1.686 43.776 42.059 0.052 0.000 1.264 152 L HN -0.037 nan 8.230 nan 0.000 0.439 153 N N 0.615 119.335 118.700 0.035 0.000 2.823 153 N HA 0.768 5.509 4.740 0.001 0.000 0.251 153 N C -1.924 173.572 175.510 -0.023 0.000 1.392 153 N CA -0.603 52.469 53.050 0.036 0.000 0.864 153 N CB 2.303 40.821 38.487 0.052 0.000 1.481 153 N HN 0.428 nan 8.380 nan 0.000 0.508 154 L N -1.278 119.933 121.223 -0.021 0.000 2.765 154 L HA 0.856 5.196 4.340 0.001 0.000 0.263 154 L C -1.836 175.001 176.870 -0.056 0.000 1.068 154 L CA -0.829 53.982 54.840 -0.048 0.000 0.903 154 L CB 1.145 43.177 42.059 -0.045 0.000 1.512 154 L HN 0.235 nan 8.230 nan 0.000 0.404 155 V N -0.325 119.550 119.914 -0.064 0.000 2.888 155 V HA 1.007 5.128 4.120 0.001 0.000 0.309 155 V C -1.031 174.958 176.094 -0.174 0.000 1.114 155 V CA 0.423 62.635 62.300 -0.147 0.000 0.940 155 V CB 1.741 33.493 31.823 -0.118 0.000 1.021 155 V HN 1.556 nan 8.190 nan 0.000 0.426 156 A N 5.037 127.657 122.820 -0.334 0.000 2.498 156 A HA 0.961 5.281 4.320 0.001 0.000 0.298 156 A C -1.264 176.122 177.584 -0.331 0.000 1.075 156 A CA -0.598 51.344 52.037 -0.159 0.000 0.714 156 A CB 1.772 20.813 19.000 0.069 0.000 1.299 156 A HN 1.011 nan 8.150 nan 0.000 0.407 157 H N 0.496 119.732 119.070 0.277 0.000 2.768 157 H HA 0.531 5.088 4.556 0.002 0.000 0.371 157 H C 0.897 176.390 175.328 0.274 0.000 1.151 157 H CA -0.106 56.104 56.048 0.271 0.000 1.165 157 H CB 2.236 32.083 29.762 0.141 0.000 1.722 157 H HN 0.788 nan 8.280 nan 0.000 0.543 158 A N 1.748 124.776 122.820 0.348 0.000 2.019 158 A HA -0.201 4.119 4.320 0.001 0.000 0.219 158 A C 1.674 179.311 177.584 0.089 0.000 1.164 158 A CA 1.828 53.927 52.037 0.103 0.000 0.644 158 A CB -0.465 18.573 19.000 0.062 0.000 0.805 158 A HN 0.774 nan 8.150 nan 0.000 0.449 159 D N -1.960 118.522 120.400 0.137 0.000 2.371 159 D HA 0.207 4.848 4.640 0.001 0.000 0.221 159 D C 1.195 177.548 176.300 0.087 0.000 0.986 159 D CA 1.239 55.287 54.000 0.079 0.000 0.899 159 D CB -0.480 40.350 40.800 0.050 0.000 0.902 159 D HN 0.792 nan 8.370 nan 0.000 0.530 160 G N -0.435 108.452 108.800 0.146 0.000 2.218 160 G HA2 -0.209 3.752 3.960 0.001 0.000 0.216 160 G HA3 -0.209 3.752 3.960 0.001 0.000 0.216 160 G C 0.431 175.482 174.900 0.251 0.000 0.994 160 G CA 0.230 45.430 45.100 0.166 0.000 0.637 160 G HN 0.779 nan 8.290 nan 0.000 0.505 161 T N -0.542 114.141 114.554 0.215 0.000 2.922 161 T HA 0.774 5.125 4.350 0.001 0.000 0.285 161 T C -0.225 174.698 174.700 0.372 0.000 1.005 161 T CA 0.143 62.323 62.100 0.134 0.000 1.061 161 T CB 2.055 70.912 68.868 -0.017 0.000 1.007 161 T HN 1.493 nan 8.240 nan 0.000 0.502 162 Y N -1.223 119.178 120.300 0.167 0.000 2.744 162 Y HA 0.850 5.401 4.550 0.002 0.000 0.330 162 Y C -1.115 174.816 175.900 0.051 0.000 1.263 162 Y CA -1.870 56.306 58.100 0.126 0.000 1.065 162 Y CB 0.892 39.384 38.460 0.054 0.000 1.306 162 Y HN 1.036 nan 8.280 nan 0.000 0.459 163 A N 0.720 123.614 122.820 0.124 0.000 2.532 163 A HA 0.670 4.991 4.320 0.001 0.000 0.296 163 A C -2.208 175.327 177.584 -0.082 0.000 1.058 163 A CA -0.661 51.358 52.037 -0.031 0.000 0.729 163 A CB 1.110 20.084 19.000 -0.043 0.000 1.285 163 A HN 0.861 nan 8.150 nan 0.000 0.396 164 V N 2.193 121.934 119.914 -0.289 0.000 2.581 164 V HA 0.546 4.667 4.120 0.001 0.000 0.303 164 V C -0.664 175.057 176.094 -0.622 0.000 1.041 164 V CA -0.681 61.334 62.300 -0.475 0.000 0.907 164 V CB 1.905 33.328 31.823 -0.666 0.000 0.994 164 V HN 0.877 nan 8.190 nan 0.000 0.442 165 D N 3.693 123.895 120.400 -0.331 0.000 2.350 165 D HA 0.529 5.170 4.640 0.001 0.000 0.245 165 D C -0.699 175.574 176.300 -0.044 0.000 1.036 165 D CA -0.322 53.582 54.000 -0.162 0.000 0.848 165 D CB 2.488 43.254 40.800 -0.058 0.000 1.307 165 D HN 0.456 nan 8.370 nan 0.000 0.469 166 M N 1.958 121.614 119.600 0.092 0.000 2.151 166 M HA 0.185 4.666 4.480 0.001 0.000 0.290 166 M C -1.685 174.685 176.300 0.117 0.000 0.965 166 M CA -0.480 54.920 55.300 0.168 0.000 0.930 166 M CB 1.512 34.329 32.600 0.362 0.000 1.560 166 M HN 0.125 nan 8.290 nan 0.000 0.438 167 Q N 4.465 124.316 119.800 0.086 0.000 2.425 167 Q HA 0.512 4.853 4.340 0.001 0.000 0.254 167 Q C -1.188 174.851 176.000 0.064 0.000 1.032 167 Q CA -0.621 55.224 55.803 0.070 0.000 0.798 167 Q CB 2.154 30.929 28.738 0.062 0.000 1.210 167 Q HN 0.533 nan 8.270 nan 0.000 0.491 168 V N 2.782 122.732 119.914 0.060 0.000 2.667 168 V HA 0.251 4.372 4.120 0.001 0.000 0.308 168 V C 0.314 176.433 176.094 0.043 0.000 1.048 168 V CA -0.875 61.455 62.300 0.050 0.000 0.928 168 V CB 2.094 33.944 31.823 0.045 0.000 1.004 168 V HN 0.759 nan 8.190 nan 0.000 0.444 169 L N 5.798 127.045 121.223 0.040 0.000 2.449 169 L HA 0.223 4.564 4.340 0.001 0.000 0.266 169 L C 0.635 177.524 176.870 0.031 0.000 1.321 169 L CA 0.397 55.258 54.840 0.035 0.000 1.194 169 L CB -0.806 41.274 42.059 0.035 0.000 1.384 169 L HN 0.747 nan 8.230 nan 0.000 0.438 170 R N 0.879 121.397 120.500 0.030 0.000 2.836 170 R HA 0.381 4.722 4.340 0.001 0.000 0.269 170 R C 0.651 176.965 176.300 0.023 0.000 1.010 170 R CA -0.843 55.272 56.100 0.025 0.000 0.930 170 R CB 0.554 30.868 30.300 0.024 0.000 1.218 170 R HN 0.145 nan 8.270 nan 0.000 0.473 171 N N -1.015 117.697 118.700 0.020 0.000 2.809 171 N HA -0.233 4.508 4.740 0.001 0.000 0.244 171 N C -0.108 175.413 175.510 0.018 0.000 1.018 171 N CA 2.114 55.175 53.050 0.018 0.000 0.917 171 N CB -0.623 37.876 38.487 0.019 0.000 1.130 171 N HN 1.006 nan 8.380 nan 0.000 0.591 172 G N -3.098 105.714 108.800 0.020 0.000 2.609 172 G HA2 0.185 4.145 3.960 0.001 0.000 0.082 172 G HA3 0.185 4.145 3.960 0.001 0.000 0.082 172 G C 0.198 175.110 174.900 0.021 0.000 1.075 172 G CA 0.706 45.817 45.100 0.019 0.000 1.172 172 G HN 0.142 nan 8.290 nan 0.000 0.532 173 T N 0.666 115.233 114.554 0.022 0.000 2.990 173 T HA 0.353 4.704 4.350 0.001 0.000 0.249 173 T C 0.160 174.878 174.700 0.029 0.000 1.039 173 T CA 0.787 62.902 62.100 0.025 0.000 1.036 173 T CB 0.094 68.976 68.868 0.023 0.000 0.994 173 T HN 0.345 nan 8.240 nan 0.000 0.489 174 K N 1.323 121.740 120.400 0.029 0.000 2.707 174 K HA 0.500 4.821 4.320 0.001 0.000 0.283 174 K C -1.765 174.855 176.600 0.033 0.000 1.105 174 K CA -0.312 55.995 56.287 0.033 0.000 1.018 174 K CB 2.411 34.931 32.500 0.033 0.000 1.315 174 K HN -0.099 nan 8.250 nan 0.000 0.495 175 V N 2.151 122.087 119.914 0.037 0.000 2.815 175 V HA 0.515 4.635 4.120 0.001 0.000 0.314 175 V C -0.552 175.571 176.094 0.048 0.000 1.064 175 V CA -0.876 61.447 62.300 0.038 0.000 0.952 175 V CB 2.257 34.101 31.823 0.036 0.000 1.020 175 V HN 0.447 nan 8.190 nan 0.000 0.439 176 V N 4.629 124.573 119.914 0.050 0.000 2.380 176 V HA 0.361 4.482 4.120 0.001 0.000 0.272 176 V C 0.203 176.344 176.094 0.077 0.000 1.011 176 V CA -0.799 61.538 62.300 0.062 0.000 0.826 176 V CB 1.173 33.026 31.823 0.049 0.000 1.040 176 V HN 0.956 nan 8.190 nan 0.000 0.441 177 R N 1.999 122.565 120.500 0.110 0.000 2.582 177 R HA 0.680 5.021 4.340 0.001 0.000 0.271 177 R C -0.184 176.241 176.300 0.208 0.000 1.078 177 R CA -0.170 56.019 56.100 0.149 0.000 1.127 177 R CB 1.311 31.705 30.300 0.156 0.000 1.038 177 R HN 0.467 nan 8.270 nan 0.000 0.500 178 S N 1.378 117.197 115.700 0.198 0.000 2.566 178 S HA 0.846 5.317 4.470 0.001 0.000 0.298 178 S C -1.325 173.425 174.600 0.250 0.000 1.083 178 S CA -0.747 57.517 58.200 0.106 0.000 0.978 178 S CB 0.756 63.969 63.200 0.022 0.000 1.073 178 S HN 0.575 nan 8.310 nan 0.000 0.491 179 F N 0.374 120.333 119.950 0.015 0.000 2.858 179 F HA 0.597 5.125 4.527 0.001 0.000 0.319 179 F C -1.102 174.707 175.800 0.015 0.000 1.166 179 F CA -1.154 56.851 58.000 0.009 0.000 0.899 179 F CB 1.165 40.172 39.000 0.011 0.000 1.332 179 F HN 0.508 nan 8.300 nan 0.000 0.461 180 R N 2.615 123.250 120.500 0.225 0.000 2.407 180 R HA 0.450 4.791 4.340 0.001 0.000 0.298 180 R C -3.025 173.438 176.300 0.271 0.000 1.166 180 R CA -1.919 54.242 56.100 0.102 0.000 1.006 180 R CB 1.485 31.718 30.300 -0.113 0.000 1.145 180 R HN 0.537 nan 8.270 nan 0.000 0.538 181 P HA 0.079 nan 4.420 nan 0.000 0.272 181 P C -0.655 176.823 177.300 0.298 0.000 1.223 181 P CA -0.007 63.293 63.100 0.334 0.000 0.784 181 P CB 1.242 33.132 31.700 0.316 0.000 0.923 182 D N 0.036 120.557 120.400 0.201 0.000 2.417 182 D HA 0.181 4.822 4.640 0.001 0.000 0.207 182 D C -0.128 176.299 176.300 0.212 0.000 1.075 182 D CA 0.688 54.798 54.000 0.185 0.000 0.851 182 D CB 0.409 41.273 40.800 0.107 0.000 0.976 182 D HN 0.281 nan 8.370 nan 0.000 0.505 183 F N 0.474 120.417 119.950 -0.013 0.000 2.703 183 F HA 0.276 4.804 4.527 0.001 0.000 0.308 183 F C -1.675 174.077 175.800 -0.080 0.000 1.126 183 F CA -0.843 57.122 58.000 -0.057 0.000 0.959 183 F CB 1.557 40.507 39.000 -0.083 0.000 1.297 183 F HN -0.420 nan 8.300 nan 0.000 0.441 184 V N 4.661 124.476 119.914 -0.165 0.000 2.735 184 V HA 0.635 4.756 4.120 0.001 0.000 0.310 184 V C -1.403 174.653 176.094 -0.063 0.000 1.061 184 V CA -0.813 61.433 62.300 -0.091 0.000 0.913 184 V CB 1.843 33.573 31.823 -0.154 0.000 1.005 184 V HN 0.631 nan 8.190 nan 0.000 0.428 185 L N 5.620 126.795 121.223 -0.079 0.000 2.349 185 L HA 0.701 5.042 4.340 0.001 0.000 0.278 185 L C -0.920 175.810 176.870 -0.232 0.000 0.996 185 L CA 0.055 54.815 54.840 -0.134 0.000 0.825 185 L CB 1.244 43.155 42.059 -0.247 0.000 1.243 185 L HN 0.573 nan 8.230 nan 0.000 0.412 186 I N 5.805 126.261 120.570 -0.190 0.000 2.378 186 I HA 0.487 4.658 4.170 0.001 0.000 0.291 186 I C 0.468 176.478 176.117 -0.178 0.000 0.992 186 I CA -0.645 60.536 61.300 -0.198 0.000 1.154 186 I CB 1.568 39.520 38.000 -0.079 0.000 1.315 186 I HN 0.650 nan 8.210 nan 0.000 0.448 187 R N 3.876 124.255 120.500 -0.202 0.000 2.446 187 R HA 0.262 4.603 4.340 0.001 0.000 0.254 187 R C 0.070 176.304 176.300 -0.110 0.000 0.918 187 R CA 0.066 56.088 56.100 -0.130 0.000 1.069 187 R CB 0.622 30.875 30.300 -0.078 0.000 1.194 187 R HN 0.640 nan 8.270 nan 0.000 0.534 188 Q N 0.019 119.759 119.800 -0.100 0.000 2.195 188 Q HA 0.300 4.641 4.340 0.001 0.000 0.250 188 Q C -0.460 175.624 176.000 0.140 0.000 0.988 188 Q CA -0.788 55.020 55.803 0.009 0.000 0.911 188 Q CB 1.417 30.206 28.738 0.086 0.000 1.258 188 Q HN 0.130 nan 8.270 nan 0.000 0.475 189 H N -0.073 119.135 119.070 0.231 0.000 2.683 189 H HA 0.129 4.686 4.556 0.001 0.000 0.339 189 H C 0.194 175.769 175.328 0.412 0.000 1.081 189 H CA 0.234 56.431 56.048 0.247 0.000 1.432 189 H CB 1.519 31.324 29.762 0.071 0.000 1.462 189 H HN 0.849 nan 8.280 nan 0.000 0.557 190 A N 4.099 127.192 122.820 0.455 0.000 2.081 190 A HA 0.021 4.342 4.320 0.001 0.000 0.214 190 A C 0.244 178.008 177.584 0.299 0.000 1.158 190 A CA 0.472 52.594 52.037 0.141 0.000 0.724 190 A CB 0.240 19.271 19.000 0.052 0.000 0.826 190 A HN 0.445 nan 8.150 nan 0.000 0.463 191 F N -1.267 118.827 119.950 0.240 0.000 2.588 191 F HA 0.637 5.165 4.527 0.002 0.000 0.314 191 F C -0.070 175.923 175.800 0.321 0.000 1.069 191 F CA -0.633 57.459 58.000 0.153 0.000 0.931 191 F CB 1.836 40.822 39.000 -0.024 0.000 1.260 191 F HN 0.145 nan 8.300 nan 0.000 0.465 192 G N 4.244 112.592 108.800 -0.753 0.000 2.733 192 G HA2 0.338 4.299 3.960 0.001 0.000 0.297 192 G HA3 0.338 4.299 3.960 0.001 0.000 0.297 192 G C -0.781 173.631 174.900 -0.813 0.000 1.452 192 G CA -0.753 44.025 45.100 -0.536 0.000 0.940 192 G HN 0.623 nan 8.290 nan 0.000 0.547 193 M N 1.152 120.409 119.600 -0.571 0.000 2.563 193 M HA 0.262 4.743 4.480 0.001 0.000 0.231 193 M C 1.174 177.330 176.300 -0.241 0.000 1.136 193 M CA 0.177 55.233 55.300 -0.407 0.000 1.026 193 M CB 0.335 32.772 32.600 -0.271 0.000 1.597 193 M HN 0.602 nan 8.290 nan 0.000 0.495 194 A N 1.336 124.033 122.820 -0.204 0.000 2.252 194 A HA 0.366 4.687 4.320 0.001 0.000 0.305 194 A C 0.146 177.662 177.584 -0.113 0.000 1.097 194 A CA -0.703 51.261 52.037 -0.122 0.000 0.849 194 A CB 0.355 19.307 19.000 -0.079 0.000 1.142 194 A HN 0.519 nan 8.150 nan 0.000 0.499 195 E N -0.169 119.987 120.200 -0.074 0.000 2.415 195 E HA 0.127 4.478 4.350 0.001 0.000 0.262 195 E C -0.418 176.148 176.600 -0.056 0.000 1.038 195 E CA 0.321 56.680 56.400 -0.068 0.000 0.921 195 E CB -0.238 29.437 29.700 -0.041 0.000 0.950 195 E HN 0.652 nan 8.360 nan 0.000 0.438 196 N N 1.720 120.370 118.700 -0.084 0.000 2.725 196 N HA -0.220 4.521 4.740 0.001 0.000 0.249 196 N C -0.542 174.873 175.510 -0.158 0.000 1.103 196 N CA 0.982 53.980 53.050 -0.086 0.000 0.707 196 N CB -0.658 37.850 38.487 0.034 0.000 1.043 196 N HN 0.690 nan 8.380 nan 0.000 0.553 197 E N -0.407 119.633 120.200 -0.266 0.000 2.583 197 E HA 0.031 4.382 4.350 0.001 0.000 0.213 197 E C -0.587 175.715 176.600 -0.496 0.000 0.989 197 E CA -0.217 56.025 56.400 -0.262 0.000 0.991 197 E CB 0.494 30.147 29.700 -0.078 0.000 1.040 197 E HN 0.243 nan 8.360 nan 0.000 0.481 198 D N 0.001 120.047 120.400 -0.590 0.000 2.347 198 D HA 0.081 4.722 4.640 0.001 0.000 0.235 198 D C -0.692 175.298 176.300 -0.516 0.000 1.149 198 D CA -0.303 53.547 54.000 -0.250 0.000 0.850 198 D CB 0.296 41.100 40.800 0.005 0.000 1.061 198 D HN -0.037 nan 8.370 nan 0.000 0.487 199 F N 2.452 122.450 119.950 0.081 0.000 2.814 199 F HA 0.324 4.852 4.527 0.001 0.000 0.326 199 F C 1.912 177.521 175.800 -0.319 0.000 1.159 199 F CA -0.543 57.327 58.000 -0.218 0.000 1.234 199 F CB 0.311 38.918 39.000 -0.656 0.000 1.016 199 F HN 0.214 nan 8.300 nan 0.000 0.510 200 R N 0.179 120.710 120.500 0.051 0.000 2.120 200 R HA -0.158 4.183 4.340 0.001 0.000 0.234 200 R C 2.362 178.663 176.300 0.001 0.000 1.123 200 R CA 1.698 57.785 56.100 -0.022 0.000 0.975 200 R CB -0.542 29.689 30.300 -0.115 0.000 0.866 200 R HN 0.482 nan 8.270 nan 0.000 0.446 201 H N 0.320 119.386 119.070 -0.006 0.000 2.421 201 H HA -0.085 4.471 4.556 0.001 0.000 0.298 201 H C 1.870 177.207 175.328 0.014 0.000 1.087 201 H CA 1.092 57.140 56.048 0.001 0.000 1.330 201 H CB -0.528 29.231 29.762 -0.005 0.000 1.388 201 H HN 0.226 nan 8.280 nan 0.000 0.526 202 L N 0.519 121.397 121.223 -0.576 0.000 2.109 202 L HA -0.071 4.270 4.340 0.001 0.000 0.207 202 L C 2.839 179.647 176.870 -0.104 0.000 1.086 202 L CA 0.501 55.166 54.840 -0.292 0.000 0.760 202 L CB -0.179 41.725 42.059 -0.258 0.000 0.910 202 L HN 0.079 nan 8.230 nan 0.000 0.437 203 V N 0.093 119.951 119.914 -0.092 0.000 2.427 203 V HA -0.253 3.868 4.120 0.001 0.000 0.248 203 V C 2.299 178.401 176.094 0.013 0.000 1.051 203 V CA 1.574 63.877 62.300 0.005 0.000 1.048 203 V CB -0.188 31.663 31.823 0.047 0.000 0.666 203 V HN 0.300 nan 8.190 nan 0.000 0.456 204 I N 0.644 121.226 120.570 0.020 0.000 2.179 204 I HA -0.160 4.011 4.170 0.001 0.000 0.242 204 I C 2.634 178.758 176.117 0.012 0.000 1.088 204 I CA 1.735 63.043 61.300 0.013 0.000 1.357 204 I CB -0.910 37.111 38.000 0.035 0.000 1.051 204 I HN 0.397 nan 8.210 nan 0.000 0.409 205 G N 0.584 109.373 108.800 -0.019 0.000 2.469 205 G HA2 -0.285 3.676 3.960 0.001 0.000 0.219 205 G HA3 -0.285 3.676 3.960 0.001 0.000 0.219 205 G C 1.719 176.601 174.900 -0.030 0.000 1.150 205 G CA 0.773 45.848 45.100 -0.042 0.000 0.763 205 G HN 0.258 nan 8.290 nan 0.000 0.561 206 M N -0.386 119.184 119.600 -0.051 0.000 2.296 206 M HA -0.035 4.446 4.480 0.001 0.000 0.265 206 M C 2.568 178.799 176.300 -0.114 0.000 1.064 206 M CA 1.394 56.632 55.300 -0.103 0.000 1.109 206 M CB -0.032 32.521 32.600 -0.078 0.000 1.396 206 M HN 0.279 nan 8.290 nan 0.000 0.430 207 Q N -0.199 119.563 119.800 -0.063 0.000 2.137 207 Q HA -0.154 4.187 4.340 0.001 0.000 0.198 207 Q C 1.743 177.710 176.000 -0.055 0.000 0.960 207 Q CA 1.589 57.345 55.803 -0.080 0.000 0.847 207 Q CB -0.440 28.246 28.738 -0.086 0.000 0.915 207 Q HN 0.538 nan 8.270 nan 0.000 0.448 208 Y N -0.035 120.186 120.300 -0.132 0.000 2.207 208 Y HA -0.165 4.386 4.550 0.001 0.000 0.287 208 Y C 1.781 177.610 175.900 -0.118 0.000 1.156 208 Y CA 1.707 59.742 58.100 -0.109 0.000 1.182 208 Y CB -0.267 38.137 38.460 -0.093 0.000 0.979 208 Y HN 0.229 nan 8.280 nan 0.000 0.521 209 A N -0.709 122.112 122.820 0.003 0.000 2.238 209 A HA 0.311 4.632 4.320 0.001 0.000 0.208 209 A C 1.814 179.241 177.584 -0.261 0.000 1.177 209 A CA 0.730 52.659 52.037 -0.179 0.000 0.804 209 A CB -1.285 17.363 19.000 -0.587 0.000 0.823 209 A HN 0.824 nan 8.150 nan 0.000 0.482 210 G N -0.680 108.008 108.800 -0.186 0.000 2.198 210 G HA2 -0.236 3.725 3.960 0.001 0.000 0.260 210 G HA3 -0.236 3.725 3.960 0.001 0.000 0.260 210 G C 0.085 174.865 174.900 -0.200 0.000 1.025 210 G CA 0.335 45.338 45.100 -0.163 0.000 0.769 210 G HN 0.470 nan 8.290 nan 0.000 0.507 211 L N 0.943 122.003 121.223 -0.272 0.000 2.462 211 L HA 0.278 4.619 4.340 0.001 0.000 0.272 211 L C -1.474 175.227 176.870 -0.283 0.000 1.166 211 L CA -1.557 53.116 54.840 -0.279 0.000 0.880 211 L CB 0.707 42.584 42.059 -0.302 0.000 1.142 211 L HN -0.005 nan 8.230 nan 0.000 0.473 212 P HA 0.250 nan 4.420 nan 0.000 0.279 212 P C -0.949 175.715 177.300 -1.059 0.000 1.239 212 P CA -0.325 62.483 63.100 -0.486 0.000 0.789 212 P CB 1.507 33.050 31.700 -0.262 0.000 0.933 213 S N 1.426 116.547 115.700 -0.965 0.000 2.661 213 S HA 0.691 5.161 4.470 0.001 0.000 0.268 213 S C -1.357 172.984 174.600 -0.432 0.000 1.162 213 S CA -0.773 56.829 58.200 -0.997 0.000 0.817 213 S CB 0.711 63.624 63.200 -0.479 0.000 1.141 213 S HN 0.223 nan 8.310 nan 0.000 0.477 214 I N 1.812 122.290 120.570 -0.153 0.000 2.478 214 I HA 0.396 4.566 4.170 0.001 0.000 0.287 214 I C -0.563 175.525 176.117 -0.049 0.000 1.042 214 I CA -0.719 60.582 61.300 0.001 0.000 1.067 214 I CB 2.030 40.114 38.000 0.141 0.000 1.233 214 I HN 0.597 nan 8.210 nan 0.000 0.431 215 N N 2.767 121.435 118.700 -0.054 0.000 2.285 215 N HA 0.144 4.885 4.740 0.001 0.000 0.262 215 N C -0.001 175.479 175.510 -0.049 0.000 1.299 215 N CA -0.125 52.903 53.050 -0.038 0.000 0.930 215 N CB 0.543 38.996 38.487 -0.057 0.000 1.157 215 N HN 0.625 nan 8.380 nan 0.000 0.532 216 S N -0.291 115.396 115.700 -0.022 0.000 2.560 216 S HA 0.078 4.549 4.470 0.001 0.000 0.284 216 S C 1.700 176.290 174.600 -0.016 0.000 1.327 216 S CA -0.511 57.668 58.200 -0.034 0.000 1.055 216 S CB 0.114 63.319 63.200 0.009 0.000 0.868 216 S HN 0.433 nan 8.310 nan 0.000 0.506 217 L N 1.201 122.398 121.223 -0.043 0.000 2.187 217 L HA -0.142 4.199 4.340 0.001 0.000 0.213 217 L C 2.851 179.746 176.870 0.042 0.000 1.100 217 L CA 1.834 56.670 54.840 -0.007 0.000 0.765 217 L CB -0.711 41.321 42.059 -0.046 0.000 0.904 217 L HN 0.927 nan 8.230 nan 0.000 0.437 218 E N 0.673 120.891 120.200 0.030 0.000 2.038 218 E HA -0.262 4.089 4.350 0.001 0.000 0.195 218 E C 2.288 178.956 176.600 0.113 0.000 1.000 218 E CA 1.942 58.378 56.400 0.061 0.000 0.803 218 E CB 0.040 29.777 29.700 0.063 0.000 0.750 218 E HN 0.532 nan 8.360 nan 0.000 0.448 219 S N 0.277 116.062 115.700 0.143 0.000 2.406 219 S HA -0.102 4.369 4.470 0.001 0.000 0.228 219 S C 2.118 176.841 174.600 0.206 0.000 1.020 219 S CA 0.882 59.219 58.200 0.228 0.000 0.965 219 S CB -0.519 62.847 63.200 0.277 0.000 0.798 219 S HN 0.336 nan 8.310 nan 0.000 0.488 220 I N 0.285 120.936 120.570 0.134 0.000 2.226 220 I HA -0.151 4.020 4.170 0.001 0.000 0.245 220 I C 2.539 178.759 176.117 0.172 0.000 1.100 220 I CA 1.794 63.181 61.300 0.146 0.000 1.374 220 I CB -0.477 37.590 38.000 0.111 0.000 1.057 220 I HN 0.302 nan 8.210 nan 0.000 0.413 221 Y N 2.001 122.305 120.300 0.007 0.000 2.145 221 Y HA -0.255 4.296 4.550 0.002 0.000 0.286 221 Y C 2.335 178.174 175.900 -0.102 0.000 1.145 221 Y CA 1.756 59.821 58.100 -0.058 0.000 1.148 221 Y CB -0.356 38.054 38.460 -0.084 0.000 0.981 221 Y HN 0.171 nan 8.280 nan 0.000 0.507 222 N N -0.726 117.928 118.700 -0.077 0.000 2.459 222 N HA -0.136 4.605 4.740 0.001 0.000 0.181 222 N C 0.830 176.243 175.510 -0.162 0.000 1.046 222 N CA 0.691 53.532 53.050 -0.349 0.000 0.904 222 N CB -0.279 37.476 38.487 -1.219 0.000 0.964 222 N HN 0.311 nan 8.380 nan 0.000 0.444 223 F N 0.289 120.194 119.950 -0.075 0.000 2.773 223 F HA 0.087 4.615 4.527 0.001 0.000 0.304 223 F C 1.572 177.490 175.800 0.197 0.000 1.129 223 F CA -0.104 58.004 58.000 0.180 0.000 1.378 223 F CB -0.087 39.065 39.000 0.253 0.000 1.095 223 F HN 0.013 nan 8.300 nan 0.000 0.565 224 C N 0.092 119.415 119.300 0.037 0.000 2.573 224 C HA 0.094 4.555 4.460 0.001 0.000 0.273 224 C C 0.173 174.899 174.990 -0.440 0.000 1.346 224 C CA 0.167 59.073 59.018 -0.186 0.000 1.702 224 C CB -1.402 26.056 27.740 -0.471 0.000 1.751 224 C HN 0.172 nan 8.230 nan 0.000 0.583 225 D N 0.057 120.401 120.400 -0.093 0.000 2.479 225 D HA 0.100 4.741 4.640 0.001 0.000 0.246 225 D C 0.408 176.935 176.300 0.377 0.000 1.336 225 D CA -0.311 53.772 54.000 0.139 0.000 0.967 225 D CB 1.038 41.851 40.800 0.022 0.000 1.275 225 D HN 0.110 nan 8.370 nan 0.000 0.577 226 K N 1.196 122.008 120.400 0.687 0.000 2.044 226 K HA -0.139 4.182 4.320 0.001 0.000 0.210 226 K C -0.962 175.777 176.600 0.231 0.000 1.049 226 K CA 1.358 57.885 56.287 0.400 0.000 0.927 226 K CB -0.867 31.827 32.500 0.324 0.000 0.713 226 K HN 0.305 nan 8.250 nan 0.000 0.443 227 P HA -0.173 nan 4.420 nan 0.000 0.220 227 P C 1.084 178.395 177.300 0.019 0.000 1.148 227 P CA 0.879 63.937 63.100 -0.071 0.000 0.803 227 P CB -0.189 31.260 31.700 -0.418 0.000 0.782 228 W N 0.050 121.274 121.300 -0.126 0.000 2.418 228 W HA -0.096 4.565 4.660 0.001 0.000 0.292 228 W C 1.354 177.905 176.519 0.054 0.000 1.213 228 W CA 0.726 58.032 57.345 -0.065 0.000 1.283 228 W CB -0.241 29.182 29.460 -0.062 0.000 1.119 228 W HN -0.258 nan 8.180 nan 0.000 0.542 229 V N 0.871 120.862 119.914 0.129 0.000 2.307 229 V HA -0.314 3.807 4.120 0.001 0.000 0.245 229 V C 2.005 178.044 176.094 -0.091 0.000 1.045 229 V CA 1.992 64.251 62.300 -0.069 0.000 1.024 229 V CB -1.318 30.335 31.823 -0.284 0.000 0.651 229 V HN 0.080 nan 8.190 nan 0.000 0.449 230 F N 1.349 121.241 119.950 -0.097 0.000 2.250 230 F HA -0.169 4.359 4.527 0.001 0.000 0.301 230 F C 2.234 177.959 175.800 -0.125 0.000 1.077 230 F CA 1.198 59.151 58.000 -0.078 0.000 1.348 230 F CB -0.290 38.686 39.000 -0.039 0.000 1.040 230 F HN 0.094 nan 8.300 nan 0.000 0.509 231 A N -0.654 122.168 122.820 0.003 0.000 2.067 231 A HA -0.150 4.171 4.320 0.001 0.000 0.219 231 A C 2.121 179.565 177.584 -0.233 0.000 1.158 231 A CA 1.175 53.147 52.037 -0.108 0.000 0.661 231 A CB -0.422 18.444 19.000 -0.222 0.000 0.801 231 A HN 0.411 nan 8.150 nan 0.000 0.452 232 Q N -0.605 118.998 119.800 -0.329 0.000 2.083 232 Q HA -0.025 4.316 4.340 0.001 0.000 0.198 232 Q C 2.129 177.941 176.000 -0.314 0.000 0.969 232 Q CA 1.419 56.983 55.803 -0.397 0.000 0.838 232 Q CB -0.426 27.971 28.738 -0.569 0.000 0.900 232 Q HN 0.773 nan 8.270 nan 0.000 0.436 233 M N -0.031 119.382 119.600 -0.313 0.000 2.159 233 M HA -0.140 4.341 4.480 0.001 0.000 0.263 233 M C 2.222 178.420 176.300 -0.169 0.000 1.063 233 M CA 0.997 56.137 55.300 -0.266 0.000 1.110 233 M CB -0.259 32.079 32.600 -0.437 0.000 1.374 233 M HN -0.046 nan 8.290 nan 0.000 0.411 234 V N 0.282 120.084 119.914 -0.185 0.000 2.407 234 V HA -0.231 3.890 4.120 0.001 0.000 0.248 234 V C 2.583 178.711 176.094 0.057 0.000 1.055 234 V CA 1.939 64.250 62.300 0.017 0.000 1.049 234 V CB -1.098 30.764 31.823 0.064 0.000 0.662 234 V HN 0.514 nan 8.190 nan 0.000 0.455 235 A N -0.218 122.556 122.820 -0.077 0.000 1.929 235 A HA -0.079 4.242 4.320 0.001 0.000 0.216 235 A C 2.167 179.661 177.584 -0.149 0.000 1.176 235 A CA 1.376 53.350 52.037 -0.105 0.000 0.628 235 A CB -0.424 18.481 19.000 -0.159 0.000 0.816 235 A HN 0.478 nan 8.150 nan 0.000 0.444 236 I N -1.518 118.908 120.570 -0.241 0.000 2.226 236 I HA -0.241 3.930 4.170 0.001 0.000 0.245 236 I C 2.367 178.278 176.117 -0.344 0.000 1.100 236 I CA 1.615 62.666 61.300 -0.415 0.000 1.374 236 I CB -0.394 37.142 38.000 -0.774 0.000 1.057 236 I HN 0.459 nan 8.210 nan 0.000 0.413 237 F N 2.095 121.887 119.950 -0.264 0.000 2.171 237 F HA -0.243 4.285 4.527 0.001 0.000 0.300 237 F C 2.431 178.227 175.800 -0.007 0.000 1.090 237 F CA 1.808 59.827 58.000 0.031 0.000 1.293 237 F CB -0.309 38.775 39.000 0.140 0.000 1.013 237 F HN -0.150 nan 8.300 nan 0.000 0.486 238 K N -0.897 119.396 120.400 -0.178 0.000 2.217 238 K HA -0.080 4.241 4.320 0.001 0.000 0.202 238 K C 1.899 178.366 176.600 -0.222 0.000 1.051 238 K CA 1.516 57.651 56.287 -0.254 0.000 0.952 238 K CB -0.133 32.313 32.500 -0.091 0.000 0.736 238 K HN 0.244 nan 8.250 nan 0.000 0.453 239 T N 0.760 115.201 114.554 -0.188 0.000 2.814 239 T HA 0.069 4.420 4.350 0.001 0.000 0.254 239 T C 1.487 176.100 174.700 -0.146 0.000 1.037 239 T CA 0.729 62.737 62.100 -0.154 0.000 1.143 239 T CB 0.086 68.865 68.868 -0.147 0.000 0.866 239 T HN 0.114 nan 8.240 nan 0.000 0.431 240 L N 0.384 121.516 121.223 -0.152 0.000 2.341 240 L HA 0.269 4.610 4.340 0.001 0.000 0.214 240 L C 1.362 178.196 176.870 -0.060 0.000 1.115 240 L CA 0.199 54.992 54.840 -0.079 0.000 0.820 240 L CB -0.975 41.063 42.059 -0.034 0.000 0.944 240 L HN 0.477 nan 8.230 nan 0.000 0.452 241 G N -0.630 108.058 108.800 -0.186 0.000 2.733 241 G HA2 -0.163 3.798 3.960 0.001 0.000 0.686 241 G HA3 -0.163 3.798 3.960 0.001 0.000 0.686 241 G C 0.610 175.494 174.900 -0.026 0.000 1.373 241 G CA -0.444 44.532 45.100 -0.206 0.000 0.838 241 G HN 0.245 nan 8.290 nan 0.000 0.588 242 G N -0.663 108.162 108.800 0.042 0.000 2.443 242 G HA2 0.009 3.970 3.960 0.001 0.000 0.219 242 G HA3 0.009 3.970 3.960 0.001 0.000 0.219 242 G C 1.266 176.299 174.900 0.220 0.000 1.131 242 G CA 1.584 46.884 45.100 0.334 0.000 0.775 242 G HN 0.982 nan 8.290 nan 0.000 0.547 243 E N 0.644 120.932 120.200 0.146 0.000 2.072 243 E HA -0.117 4.234 4.350 0.001 0.000 0.191 243 E C 2.336 179.049 176.600 0.187 0.000 0.985 243 E CA 1.183 57.662 56.400 0.132 0.000 0.801 243 E CB 0.004 29.755 29.700 0.086 0.000 0.750 243 E HN 0.493 nan 8.360 nan 0.000 0.452 244 K N -0.885 119.643 120.400 0.214 0.000 2.137 244 K HA -0.011 4.310 4.320 0.001 0.000 0.202 244 K C 0.386 177.291 176.600 0.507 0.000 1.052 244 K CA 0.354 56.820 56.287 0.299 0.000 0.961 244 K CB 0.265 32.898 32.500 0.222 0.000 0.741 244 K HN 0.015 nan 8.250 nan 0.000 0.452 245 F N 3.994 124.084 119.950 0.232 0.000 2.564 245 F HA 0.254 4.782 4.527 0.002 0.000 0.361 245 F C -2.539 173.344 175.800 0.140 0.000 1.161 245 F CA -2.935 55.157 58.000 0.154 0.000 1.198 245 F CB 1.345 40.428 39.000 0.138 0.000 1.424 245 F HN -0.166 nan 8.300 nan 0.000 0.517 246 P HA 0.033 nan 4.420 nan 0.000 0.249 246 P C -0.341 176.723 177.300 -0.394 0.000 1.737 246 P CA -0.036 62.967 63.100 -0.163 0.000 1.128 246 P CB 0.475 32.090 31.700 -0.140 0.000 1.942 247 L N 4.266 125.242 121.223 -0.411 0.000 2.367 247 L HA 0.208 4.549 4.340 0.001 0.000 0.275 247 L C 0.415 177.113 176.870 -0.287 0.000 1.129 247 L CA -0.629 53.913 54.840 -0.497 0.000 0.839 247 L CB 0.059 41.763 42.059 -0.593 0.000 1.133 247 L HN 0.200 nan 8.230 nan 0.000 0.453 248 I N 4.643 125.190 120.570 -0.039 0.000 2.813 248 I HA 0.035 4.206 4.170 0.001 0.000 0.287 248 I C 0.456 176.590 176.117 0.030 0.000 1.196 248 I CA -0.108 61.251 61.300 0.098 0.000 1.421 248 I CB 0.411 38.515 38.000 0.173 0.000 1.365 248 I HN 0.770 nan 8.210 nan 0.000 0.591 249 E N 7.483 127.671 120.200 -0.020 0.000 2.343 249 E HA 0.242 4.593 4.350 0.001 0.000 0.269 249 E C -0.929 175.642 176.600 -0.048 0.000 1.047 249 E CA -0.626 55.746 56.400 -0.047 0.000 0.874 249 E CB 1.501 31.167 29.700 -0.056 0.000 1.033 249 E HN 0.590 nan 8.360 nan 0.000 0.409 250 Q N 0.985 120.747 119.800 -0.064 0.000 2.418 250 Q HA 0.308 4.649 4.340 0.001 0.000 0.282 250 Q C -1.570 174.329 176.000 -0.167 0.000 1.044 250 Q CA -0.613 55.088 55.803 -0.169 0.000 0.813 250 Q CB 2.733 31.216 28.738 -0.425 0.000 1.428 250 Q HN 0.619 nan 8.270 nan 0.000 0.402 251 T N 2.063 116.489 114.554 -0.215 0.000 2.829 251 T HA 0.352 4.703 4.350 0.001 0.000 0.280 251 T C -1.665 172.806 174.700 -0.381 0.000 0.999 251 T CA -0.312 61.609 62.100 -0.299 0.000 0.983 251 T CB 0.527 69.164 68.868 -0.386 0.000 0.968 251 T HN 0.415 nan 8.240 nan 0.000 0.446 252 Y N 3.408 123.439 120.300 -0.448 0.000 2.331 252 Y HA 0.518 5.068 4.550 0.001 0.000 0.338 252 Y C -1.584 174.100 175.900 -0.360 0.000 0.976 252 Y CA -1.470 56.426 58.100 -0.338 0.000 1.137 252 Y CB 0.472 38.819 38.460 -0.187 0.000 1.172 252 Y HN 0.577 nan 8.280 nan 0.000 0.478 253 Y N 8.873 128.845 120.300 -0.548 0.000 2.417 253 Y HA 0.333 4.884 4.550 0.001 0.000 0.336 253 Y C -1.670 173.809 175.900 -0.702 0.000 0.961 253 Y CA -2.757 55.072 58.100 -0.452 0.000 1.215 253 Y CB 1.112 39.462 38.460 -0.184 0.000 1.120 253 Y HN 0.587 nan 8.280 nan 0.000 0.499 254 P HA -0.203 nan 4.420 nan 0.000 0.217 254 P C -0.610 176.690 177.300 0.001 0.000 1.151 254 P CA 1.760 64.728 63.100 -0.221 0.000 0.849 254 P CB 0.262 31.971 31.700 0.015 0.000 0.787 255 N N -4.659 114.053 118.700 0.020 0.000 3.046 255 N HA 0.001 4.741 4.740 0.001 0.000 0.243 255 N C 0.820 176.366 175.510 0.059 0.000 1.452 255 N CA -0.741 52.360 53.050 0.084 0.000 0.882 255 N CB -0.406 38.154 38.487 0.122 0.000 1.425 255 N HN -0.110 nan 8.380 nan 0.000 0.517 256 H N 0.131 119.151 119.070 -0.083 0.000 2.466 256 H HA -0.071 4.486 4.556 0.001 0.000 0.297 256 H C 0.782 176.027 175.328 -0.138 0.000 1.113 256 H CA 1.683 57.641 56.048 -0.152 0.000 1.273 256 H CB -0.082 29.595 29.762 -0.143 0.000 1.371 256 H HN 0.615 nan 8.280 nan 0.000 0.528 257 R N 0.383 120.413 120.500 -0.784 0.000 2.120 257 R HA -0.057 4.283 4.340 0.001 0.000 0.234 257 R C 2.062 178.210 176.300 -0.253 0.000 1.123 257 R CA 1.110 56.846 56.100 -0.606 0.000 0.975 257 R CB 0.094 30.154 30.300 -0.399 0.000 0.866 257 R HN 0.396 nan 8.270 nan 0.000 0.446 258 E N 0.408 120.537 120.200 -0.119 0.000 2.478 258 E HA -0.080 4.271 4.350 0.001 0.000 0.198 258 E C 1.217 177.840 176.600 0.039 0.000 1.046 258 E CA 0.515 56.932 56.400 0.028 0.000 0.870 258 E CB 0.034 29.825 29.700 0.152 0.000 0.818 258 E HN 0.323 nan 8.360 nan 0.000 0.527 259 M N 0.491 119.946 119.600 -0.241 0.000 2.788 259 M HA -0.010 4.471 4.480 0.001 0.000 0.224 259 M C 1.326 177.567 176.300 -0.098 0.000 1.078 259 M CA 0.339 55.353 55.300 -0.476 0.000 1.046 259 M CB -0.007 32.157 32.600 -0.727 0.000 1.690 259 M HN 0.003 nan 8.290 nan 0.000 0.532 260 L N -1.411 119.808 121.223 -0.007 0.000 2.567 260 L HA 0.068 4.408 4.340 0.001 0.000 0.225 260 L C 0.600 177.536 176.870 0.110 0.000 1.119 260 L CA 0.302 55.173 54.840 0.052 0.000 0.871 260 L CB 0.014 42.081 42.059 0.014 0.000 1.036 260 L HN -0.026 nan 8.230 nan 0.000 0.459 261 T N 2.688 117.336 114.554 0.156 0.000 2.992 261 T HA 0.277 4.628 4.350 0.001 0.000 0.299 261 T C 0.366 175.188 174.700 0.202 0.000 1.027 261 T CA -0.127 62.076 62.100 0.172 0.000 1.001 261 T CB -0.210 68.789 68.868 0.218 0.000 1.005 261 T HN 0.029 nan 8.240 nan 0.000 0.599 262 L N 6.502 127.788 121.223 0.104 0.000 2.416 262 L HA 0.339 4.680 4.340 0.001 0.000 0.272 262 L C -1.142 175.595 176.870 -0.222 0.000 1.161 262 L CA -1.453 53.365 54.840 -0.037 0.000 0.845 262 L CB 0.216 42.293 42.059 0.029 0.000 1.119 262 L HN 0.379 nan 8.230 nan 0.000 0.464 263 P HA 0.251 nan 4.420 nan 0.000 0.287 263 P C -0.820 175.959 177.300 -0.868 0.000 1.296 263 P CA -0.525 62.228 63.100 -0.578 0.000 0.811 263 P CB 1.093 32.456 31.700 -0.560 0.000 1.211 264 T N 1.012 115.197 114.554 -0.616 0.000 2.728 264 T HA 0.381 4.732 4.350 0.001 0.000 0.296 264 T C -0.016 174.355 174.700 -0.548 0.000 0.940 264 T CA 0.089 61.897 62.100 -0.487 0.000 1.013 264 T CB -0.684 68.041 68.868 -0.238 0.000 0.912 264 T HN 0.097 nan 8.240 nan 0.000 0.484 265 F N 4.825 124.682 119.950 -0.154 0.000 2.380 265 F HA 0.411 4.939 4.527 0.001 0.000 0.325 265 F C -1.120 174.626 175.800 -0.091 0.000 1.136 265 F CA -2.196 55.722 58.000 -0.136 0.000 1.171 265 F CB -0.064 38.854 39.000 -0.136 0.000 1.230 265 F HN 0.345 nan 8.300 nan 0.000 0.554 266 P HA 0.386 nan 4.420 nan 0.000 0.282 266 P C -1.190 176.133 177.300 0.037 0.000 1.249 266 P CA -0.284 62.891 63.100 0.126 0.000 0.806 266 P CB 1.695 33.441 31.700 0.076 0.000 0.984 267 V N -0.251 119.667 119.914 0.007 0.000 3.074 267 V HA 0.611 4.732 4.120 0.001 0.000 0.314 267 V C -0.457 175.585 176.094 -0.086 0.000 1.117 267 V CA -1.042 61.225 62.300 -0.054 0.000 1.014 267 V CB 1.913 33.675 31.823 -0.102 0.000 1.057 267 V HN 0.264 nan 8.190 nan 0.000 0.438 268 V N 2.007 121.870 119.914 -0.085 0.000 2.370 268 V HA 0.461 4.582 4.120 0.001 0.000 0.283 268 V C -0.074 176.025 176.094 0.008 0.000 1.023 268 V CA -0.408 61.808 62.300 -0.141 0.000 0.857 268 V CB 1.559 33.305 31.823 -0.128 0.000 0.985 268 V HN 0.746 nan 8.190 nan 0.000 0.443 269 V N 6.242 126.191 119.914 0.059 0.000 2.439 269 V HA 0.413 4.534 4.120 0.001 0.000 0.282 269 V C 0.086 176.249 176.094 0.114 0.000 1.039 269 V CA -0.687 61.690 62.300 0.128 0.000 0.913 269 V CB 1.612 33.525 31.823 0.149 0.000 0.983 269 V HN 0.798 nan 8.190 nan 0.000 0.460 270 K N 5.851 126.325 120.400 0.125 0.000 2.394 270 K HA 0.590 4.911 4.320 0.001 0.000 0.260 270 K C -1.072 175.610 176.600 0.138 0.000 0.967 270 K CA -0.395 55.968 56.287 0.126 0.000 0.855 270 K CB 1.929 34.506 32.500 0.128 0.000 1.101 270 K HN 0.517 nan 8.250 nan 0.000 0.433 271 I N 2.847 123.476 120.570 0.099 0.000 2.315 271 I HA 0.240 4.411 4.170 0.001 0.000 0.291 271 I C 1.055 177.209 176.117 0.061 0.000 1.006 271 I CA 0.379 61.725 61.300 0.076 0.000 1.265 271 I CB 1.054 39.061 38.000 0.011 0.000 1.387 271 I HN 0.910 nan 8.210 nan 0.000 0.475 272 G N 5.320 114.167 108.800 0.078 0.000 2.552 272 G HA2 -0.285 3.676 3.960 0.001 0.000 0.265 272 G HA3 -0.285 3.676 3.960 0.001 0.000 0.265 272 G C -0.286 174.752 174.900 0.230 0.000 1.234 272 G CA -0.248 44.818 45.100 -0.057 0.000 0.944 272 G HN 0.822 nan 8.290 nan 0.000 0.568 273 H N 1.031 120.105 119.070 0.007 0.000 2.991 273 H HA 0.666 5.223 4.556 0.002 0.000 0.304 273 H C 0.004 175.173 175.328 -0.265 0.000 1.040 273 H CA 0.501 56.566 56.048 0.029 0.000 1.410 273 H CB 0.403 30.303 29.762 0.229 0.000 1.529 273 H HN 1.333 nan 8.280 nan 0.000 0.509 274 A N 4.784 127.294 122.820 -0.516 0.000 2.564 274 A HA 0.632 4.953 4.320 0.001 0.000 0.288 274 A C -1.382 175.713 177.584 -0.815 0.000 1.164 274 A CA -0.704 50.943 52.037 -0.650 0.000 0.712 274 A CB 1.899 20.733 19.000 -0.277 0.000 1.303 274 A HN 0.755 nan 8.150 nan 0.000 0.418 275 H N -0.492 118.487 119.070 -0.151 0.000 2.907 275 H HA 0.561 5.118 4.556 0.001 0.000 0.361 275 H C -0.175 175.136 175.328 -0.029 0.000 1.194 275 H CA -0.138 55.837 56.048 -0.121 0.000 1.152 275 H CB 1.515 31.121 29.762 -0.260 0.000 1.867 275 H HN 0.805 nan 8.280 nan 0.000 0.561 276 S N 0.397 116.193 115.700 0.160 0.000 3.405 276 S HA -0.198 4.273 4.470 0.001 0.000 0.373 276 S C 1.401 176.024 174.600 0.038 0.000 0.939 276 S CA 1.244 59.503 58.200 0.100 0.000 1.295 276 S CB -1.472 61.787 63.200 0.098 0.000 0.919 276 S HN 1.252 nan 8.310 nan 0.000 0.535 277 G N 0.836 109.652 108.800 0.026 0.000 2.435 277 G HA2 -0.417 3.544 3.960 0.001 0.000 0.245 277 G HA3 -0.417 3.544 3.960 0.001 0.000 0.245 277 G C 0.272 175.168 174.900 -0.006 0.000 1.073 277 G CA 0.496 45.581 45.100 -0.026 0.000 0.638 277 G HN 0.838 nan 8.290 nan 0.000 0.521 278 M N 1.570 121.165 119.600 -0.008 0.000 2.290 278 M HA 0.376 4.857 4.480 0.001 0.000 0.356 278 M C 1.579 177.869 176.300 -0.017 0.000 1.448 278 M CA 2.241 57.528 55.300 -0.021 0.000 0.993 278 M CB -0.003 32.570 32.600 -0.045 0.000 1.934 278 M HN 1.816 nan 8.290 nan 0.000 0.461 279 G N 3.464 112.264 108.800 -0.001 0.000 2.148 279 G HA2 -0.271 3.690 3.960 0.001 0.000 0.254 279 G HA3 -0.271 3.690 3.960 0.001 0.000 0.254 279 G C -0.356 174.580 174.900 0.060 0.000 0.981 279 G CA 0.390 45.497 45.100 0.011 0.000 0.670 279 G HN 0.647 nan 8.290 nan 0.000 0.528 280 K N -0.154 120.309 120.400 0.106 0.000 2.274 280 K HA 0.691 5.012 4.320 0.001 0.000 0.262 280 K C -0.441 176.333 176.600 0.290 0.000 0.961 280 K CA -0.783 55.624 56.287 0.201 0.000 0.833 280 K CB 2.895 35.554 32.500 0.264 0.000 1.102 280 K HN 0.083 nan 8.250 nan 0.000 0.436 281 V N 2.527 122.569 119.914 0.213 0.000 2.760 281 V HA 0.298 4.418 4.120 0.001 0.000 0.309 281 V C -0.532 175.517 176.094 -0.075 0.000 1.077 281 V CA -1.069 61.325 62.300 0.156 0.000 0.910 281 V CB 1.910 33.781 31.823 0.081 0.000 1.008 281 V HN 0.655 nan 8.190 nan 0.000 0.424 282 K N 2.668 122.901 120.400 -0.279 0.000 2.276 282 K HA 0.644 4.965 4.320 0.001 0.000 0.283 282 K C -1.313 175.127 176.600 -0.267 0.000 1.044 282 K CA -0.193 55.727 56.287 -0.612 0.000 0.944 282 K CB 1.259 33.088 32.500 -1.118 0.000 1.012 282 K HN 0.511 nan 8.250 nan 0.000 0.472 283 V N 4.505 124.327 119.914 -0.152 0.000 2.577 283 V HA 0.165 4.286 4.120 0.001 0.000 0.303 283 V C 0.032 176.159 176.094 0.054 0.000 1.042 283 V CA -0.595 61.717 62.300 0.019 0.000 0.872 283 V CB 1.618 33.591 31.823 0.251 0.000 0.998 283 V HN 0.937 nan 8.190 nan 0.000 0.423 284 E N 2.638 122.809 120.200 -0.049 0.000 2.473 284 E HA 0.149 4.500 4.350 0.001 0.000 0.204 284 E C -0.072 176.330 176.600 -0.330 0.000 0.994 284 E CA 0.171 56.526 56.400 -0.075 0.000 0.945 284 E CB 0.611 30.255 29.700 -0.093 0.000 0.990 284 E HN 0.922 nan 8.360 nan 0.000 0.493 285 N N -1.022 117.292 118.700 -0.643 0.000 2.708 285 N HA -0.000 4.741 4.740 0.001 0.000 0.257 285 N C 0.217 175.106 175.510 -1.034 0.000 1.373 285 N CA -0.757 51.727 53.050 -0.944 0.000 0.843 285 N CB 0.359 38.644 38.487 -0.336 0.000 1.503 285 N HN -0.127 nan 8.380 nan 0.000 0.504 286 H N -0.608 117.823 119.070 -1.065 0.000 2.563 286 H HA 0.053 4.610 4.556 0.001 0.000 0.272 286 H C -0.359 174.805 175.328 -0.272 0.000 1.005 286 H CA 0.830 56.574 56.048 -0.507 0.000 1.171 286 H CB -0.236 29.323 29.762 -0.338 0.000 1.351 286 H HN 0.657 nan 8.280 nan 0.000 0.602 287 Y N 0.827 120.919 120.300 -0.346 0.000 2.396 287 Y HA 0.083 4.633 4.550 0.001 0.000 0.292 287 Y C 1.969 177.773 175.900 -0.160 0.000 1.128 287 Y CA 0.482 58.375 58.100 -0.346 0.000 1.194 287 Y CB -0.073 38.244 38.460 -0.238 0.000 1.124 287 Y HN 0.208 nan 8.280 nan 0.000 0.543 288 D N -0.477 119.952 120.400 0.048 0.000 2.178 288 D HA -0.175 4.466 4.640 0.001 0.000 0.201 288 D C 1.833 178.179 176.300 0.076 0.000 0.980 288 D CA 1.010 55.030 54.000 0.033 0.000 0.842 288 D CB -0.392 40.408 40.800 0.001 0.000 0.948 288 D HN 0.203 nan 8.370 nan 0.000 0.472 289 F N 1.037 120.952 119.950 -0.059 0.000 2.259 289 F HA -0.039 4.489 4.527 0.002 0.000 0.298 289 F C 2.156 177.943 175.800 -0.021 0.000 1.088 289 F CA 1.084 59.097 58.000 0.021 0.000 1.358 289 F CB 0.029 39.141 39.000 0.185 0.000 1.040 289 F HN -0.096 nan 8.300 nan 0.000 0.505 290 Q N -0.342 119.459 119.800 0.002 0.000 2.187 290 Q HA -0.146 4.195 4.340 0.001 0.000 0.199 290 Q C 1.552 177.485 176.000 -0.111 0.000 0.957 290 Q CA 1.468 57.221 55.803 -0.082 0.000 0.857 290 Q CB -0.050 28.669 28.738 -0.031 0.000 0.929 290 Q HN 0.323 nan 8.270 nan 0.000 0.453 291 D N 0.158 120.511 120.400 -0.077 0.000 2.103 291 D HA -0.105 4.536 4.640 0.001 0.000 0.199 291 D C 1.626 177.858 176.300 -0.114 0.000 0.978 291 D CA 0.726 54.680 54.000 -0.077 0.000 0.829 291 D CB 0.039 40.810 40.800 -0.048 0.000 0.981 291 D HN 0.107 nan 8.370 nan 0.000 0.464 292 I N 1.219 121.703 120.570 -0.143 0.000 2.226 292 I HA -0.201 3.970 4.170 0.001 0.000 0.245 292 I C 2.350 178.324 176.117 -0.238 0.000 1.100 292 I CA 0.766 61.965 61.300 -0.168 0.000 1.374 292 I CB -1.247 36.658 38.000 -0.159 0.000 1.057 292 I HN -0.100 nan 8.210 nan 0.000 0.413 293 A N 1.033 123.634 122.820 -0.366 0.000 1.865 293 A HA -0.252 4.069 4.320 0.001 0.000 0.217 293 A C 2.530 180.032 177.584 -0.136 0.000 1.191 293 A CA 2.707 54.550 52.037 -0.324 0.000 0.623 293 A CB -1.116 17.637 19.000 -0.411 0.000 0.826 293 A HN 0.547 nan 8.150 nan 0.000 0.444 294 S N -0.381 115.255 115.700 -0.107 0.000 2.440 294 S HA -0.132 4.339 4.470 0.001 0.000 0.240 294 S C 1.677 176.208 174.600 -0.115 0.000 1.014 294 S CA 1.626 59.783 58.200 -0.070 0.000 0.980 294 S CB -0.855 62.309 63.200 -0.061 0.000 0.775 294 S HN 0.292 nan 8.310 nan 0.000 0.499 295 V N 1.379 121.222 119.914 -0.118 0.000 2.346 295 V HA -0.057 4.064 4.120 0.001 0.000 0.244 295 V C 2.571 178.586 176.094 -0.131 0.000 1.037 295 V CA 1.358 63.590 62.300 -0.113 0.000 1.029 295 V CB -0.831 30.936 31.823 -0.093 0.000 0.663 295 V HN 0.476 nan 8.190 nan 0.000 0.454 296 V N 0.872 120.710 119.914 -0.127 0.000 2.944 296 V HA -0.261 3.860 4.120 0.001 0.000 0.265 296 V C 2.479 178.470 176.094 -0.173 0.000 1.125 296 V CA 1.796 64.028 62.300 -0.113 0.000 1.145 296 V CB -1.323 30.448 31.823 -0.086 0.000 0.725 296 V HN 0.557 nan 8.190 nan 0.000 0.510 297 A N -0.818 121.824 122.820 -0.296 0.000 2.081 297 A HA 0.141 4.462 4.320 0.001 0.000 0.214 297 A C 2.082 179.457 177.584 -0.348 0.000 1.158 297 A CA 0.723 52.381 52.037 -0.631 0.000 0.724 297 A CB -0.118 18.348 19.000 -0.891 0.000 0.826 297 A HN 0.502 nan 8.150 nan 0.000 0.463 298 L N -0.370 120.720 121.223 -0.220 0.000 2.249 298 L HA -0.049 4.292 4.340 0.001 0.000 0.207 298 L C 2.796 179.587 176.870 -0.131 0.000 1.090 298 L CA 1.616 56.363 54.840 -0.155 0.000 0.802 298 L CB -0.702 41.286 42.059 -0.119 0.000 0.947 298 L HN 0.581 nan 8.230 nan 0.000 0.453 299 T N -3.381 111.096 114.554 -0.129 0.000 3.035 299 T HA -0.129 4.222 4.350 0.001 0.000 0.268 299 T C 0.940 175.569 174.700 -0.118 0.000 1.109 299 T CA 0.115 62.147 62.100 -0.113 0.000 1.119 299 T CB -0.137 68.666 68.868 -0.108 0.000 0.900 299 T HN 0.385 nan 8.240 nan 0.000 0.503 300 Q N 0.680 120.401 119.800 -0.132 0.000 2.468 300 Q HA -0.154 4.187 4.340 0.001 0.000 0.289 300 Q C -0.092 175.851 176.000 -0.095 0.000 1.299 300 Q CA 0.828 56.564 55.803 -0.111 0.000 0.838 300 Q CB -2.197 26.486 28.738 -0.093 0.000 1.195 300 Q HN 0.663 nan 8.270 nan 0.000 0.456 301 T N -1.613 112.876 114.554 -0.109 0.000 2.669 301 T HA 0.611 4.962 4.350 0.001 0.000 0.283 301 T C -1.277 173.371 174.700 -0.086 0.000 1.019 301 T CA -0.604 61.393 62.100 -0.172 0.000 1.039 301 T CB 0.822 69.503 68.868 -0.312 0.000 1.374 301 T HN 0.264 nan 8.240 nan 0.000 0.523 302 Y N 0.230 120.566 120.300 0.061 0.000 2.334 302 Y HA 0.852 5.403 4.550 0.001 0.000 0.325 302 Y C -0.216 175.716 175.900 0.053 0.000 1.308 302 Y CA -1.624 56.495 58.100 0.031 0.000 1.389 302 Y CB 0.148 38.673 38.460 0.108 0.000 1.328 302 Y HN 0.735 nan 8.280 nan 0.000 0.532 303 A N 0.719 123.742 122.820 0.338 0.000 2.606 303 A HA 0.762 5.082 4.320 0.001 0.000 0.293 303 A C -0.771 176.983 177.584 0.284 0.000 1.082 303 A CA -0.312 51.904 52.037 0.297 0.000 0.685 303 A CB 1.061 20.158 19.000 0.162 0.000 1.284 303 A HN 1.259 nan 8.150 nan 0.000 0.408 304 T N -1.349 113.350 114.554 0.242 0.000 2.916 304 T HA 0.877 5.228 4.350 0.001 0.000 0.292 304 T C -0.371 174.440 174.700 0.184 0.000 1.055 304 T CA -0.131 62.058 62.100 0.148 0.000 1.009 304 T CB 1.838 70.712 68.868 0.009 0.000 1.118 304 T HN 2.158 nan 8.240 nan 0.000 0.497 305 A N 1.957 124.860 122.820 0.138 0.000 2.356 305 A HA 0.789 5.110 4.320 0.001 0.000 0.310 305 A C -0.429 177.137 177.584 -0.030 0.000 1.075 305 A CA -0.864 51.258 52.037 0.142 0.000 0.746 305 A CB 1.096 20.290 19.000 0.323 0.000 1.221 305 A HN 1.066 nan 8.150 nan 0.000 0.443 306 E N 2.685 122.854 120.200 -0.051 0.000 2.367 306 E HA 0.616 4.967 4.350 0.001 0.000 0.273 306 E C -3.056 173.475 176.600 -0.115 0.000 0.903 306 E CA -2.330 54.012 56.400 -0.097 0.000 0.764 306 E CB 2.503 32.154 29.700 -0.081 0.000 1.252 306 E HN 0.325 nan 8.360 nan 0.000 0.446 307 P HA -0.054 nan 4.420 nan 0.000 0.266 307 P C -0.746 176.454 177.300 -0.166 0.000 1.195 307 P CA 0.014 63.009 63.100 -0.175 0.000 0.768 307 P CB 0.167 31.730 31.700 -0.229 0.000 0.838 308 F N 4.999 124.790 119.950 -0.265 0.000 2.444 308 F HA 0.265 4.793 4.527 0.001 0.000 0.360 308 F C -0.132 175.508 175.800 -0.266 0.000 1.106 308 F CA -0.972 56.852 58.000 -0.294 0.000 1.170 308 F CB -0.031 38.774 39.000 -0.325 0.000 1.113 308 F HN 0.093 nan 8.300 nan 0.000 0.521 309 I N 5.565 125.596 120.570 -0.898 0.000 2.315 309 I HA 0.125 4.296 4.170 0.001 0.000 0.291 309 I C -0.033 175.533 176.117 -0.918 0.000 1.006 309 I CA -0.567 60.254 61.300 -0.799 0.000 1.265 309 I CB 0.767 38.375 38.000 -0.652 0.000 1.387 309 I HN 0.464 nan 8.210 nan 0.000 0.475 310 D N 5.837 125.840 120.400 -0.661 0.000 2.358 310 D HA 0.409 5.049 4.640 0.001 0.000 0.258 310 D C -0.207 175.946 176.300 -0.246 0.000 1.223 310 D CA 0.212 53.960 54.000 -0.420 0.000 0.886 310 D CB 1.073 41.761 40.800 -0.187 0.000 1.120 310 D HN 0.695 nan 8.370 nan 0.000 0.482 311 A N 4.037 126.757 122.820 -0.166 0.000 2.330 311 A HA 0.403 4.724 4.320 0.001 0.000 0.329 311 A C 0.998 178.546 177.584 -0.061 0.000 1.135 311 A CA -0.611 51.358 52.037 -0.113 0.000 0.817 311 A CB 1.389 20.350 19.000 -0.065 0.000 1.269 311 A HN 0.577 nan 8.150 nan 0.000 0.469 312 K N -0.775 119.537 120.400 -0.147 0.000 2.128 312 K HA 0.171 4.492 4.320 0.001 0.000 0.202 312 K C -0.523 176.118 176.600 0.068 0.000 1.050 312 K CA 1.388 57.631 56.287 -0.074 0.000 0.966 312 K CB 0.022 32.417 32.500 -0.176 0.000 0.759 312 K HN 0.766 nan 8.250 nan 0.000 0.454 313 Y N -1.605 118.809 120.300 0.190 0.000 2.779 313 Y HA 0.323 4.874 4.550 0.001 0.000 0.340 313 Y C -1.905 174.123 175.900 0.215 0.000 1.252 313 Y CA -2.064 56.145 58.100 0.181 0.000 1.072 313 Y CB 0.389 38.950 38.460 0.169 0.000 1.343 313 Y HN -0.196 nan 8.280 nan 0.000 0.450 314 D N 1.635 122.330 120.400 0.491 0.000 2.229 314 D HA 0.583 5.223 4.640 0.001 0.000 0.249 314 D C -0.530 176.035 176.300 0.442 0.000 1.027 314 D CA -0.055 54.198 54.000 0.421 0.000 0.923 314 D CB 2.442 43.441 40.800 0.332 0.000 1.174 314 D HN 0.580 nan 8.370 nan 0.000 0.443 315 I N 0.731 121.517 120.570 0.360 0.000 2.509 315 I HA 0.348 4.519 4.170 0.001 0.000 0.293 315 I C -0.004 176.199 176.117 0.142 0.000 1.020 315 I CA -0.711 60.731 61.300 0.237 0.000 1.088 315 I CB 2.149 40.288 38.000 0.232 0.000 1.267 315 I HN -0.029 nan 8.210 nan 0.000 0.430 316 R N 5.067 125.632 120.500 0.108 0.000 2.502 316 R HA 0.593 4.934 4.340 0.001 0.000 0.298 316 R C -1.767 174.591 176.300 0.097 0.000 1.018 316 R CA -0.539 55.621 56.100 0.099 0.000 0.899 316 R CB 2.104 32.475 30.300 0.119 0.000 1.181 316 R HN 0.410 nan 8.270 nan 0.000 0.444 317 V N 5.614 125.579 119.914 0.084 0.000 2.328 317 V HA 0.216 4.336 4.120 0.001 0.000 0.278 317 V C 0.044 176.230 176.094 0.153 0.000 1.021 317 V CA -0.636 61.728 62.300 0.107 0.000 0.838 317 V CB 1.177 33.075 31.823 0.125 0.000 0.999 317 V HN 0.720 nan 8.190 nan 0.000 0.447 318 Q N 3.834 123.731 119.800 0.161 0.000 2.226 318 Q HA 0.707 5.048 4.340 0.001 0.000 0.256 318 Q C -0.756 175.261 176.000 0.028 0.000 0.962 318 Q CA -0.983 54.886 55.803 0.110 0.000 0.887 318 Q CB 2.460 31.272 28.738 0.122 0.000 1.282 318 Q HN 0.578 nan 8.270 nan 0.000 0.449 319 K N 3.020 123.386 120.400 -0.056 0.000 2.613 319 K HA 0.415 4.736 4.320 0.001 0.000 0.248 319 K C -1.719 174.778 176.600 -0.173 0.000 0.959 319 K CA -0.477 55.658 56.287 -0.254 0.000 0.855 319 K CB 1.180 33.508 32.500 -0.287 0.000 1.143 319 K HN 0.788 nan 8.250 nan 0.000 0.437 320 I N 4.872 125.333 120.570 -0.180 0.000 2.382 320 I HA 0.258 4.429 4.170 0.001 0.000 0.285 320 I C 1.011 177.059 176.117 -0.114 0.000 1.007 320 I CA -0.145 61.099 61.300 -0.095 0.000 1.142 320 I CB 1.325 39.305 38.000 -0.033 0.000 1.289 320 I HN 1.073 nan 8.210 nan 0.000 0.453 321 G N 6.109 114.859 108.800 -0.083 0.000 2.646 321 G HA2 -0.419 3.542 3.960 0.001 0.000 0.324 321 G HA3 -0.419 3.542 3.960 0.001 0.000 0.324 321 G C 0.675 175.517 174.900 -0.097 0.000 1.195 321 G CA 1.049 46.115 45.100 -0.056 0.000 0.976 321 G HN 0.646 nan 8.290 nan 0.000 0.546 322 N N 1.479 120.141 118.700 -0.063 0.000 2.204 322 N HA 0.115 4.856 4.740 0.001 0.000 0.219 322 N C 0.037 175.548 175.510 0.000 0.000 1.151 322 N CA 0.372 53.417 53.050 -0.009 0.000 0.867 322 N CB -0.005 38.529 38.487 0.080 0.000 1.043 322 N HN 0.501 nan 8.380 nan 0.000 0.516 323 N N 0.573 119.193 118.700 -0.134 0.000 2.438 323 N HA 0.098 4.839 4.740 0.001 0.000 0.282 323 N C -1.403 173.982 175.510 -0.208 0.000 1.037 323 N CA 0.066 53.091 53.050 -0.041 0.000 0.942 323 N CB 0.592 39.066 38.487 -0.022 0.000 1.136 323 N HN -0.021 nan 8.380 nan 0.000 0.481 324 Y N 1.573 121.886 120.300 0.021 0.000 2.485 324 Y HA 0.494 5.045 4.550 0.001 0.000 0.345 324 Y C 0.159 176.071 175.900 0.020 0.000 0.998 324 Y CA -0.661 57.460 58.100 0.034 0.000 1.059 324 Y CB 1.817 40.296 38.460 0.033 0.000 1.234 324 Y HN 0.213 nan 8.280 nan 0.000 0.461 325 K N 1.343 121.857 120.400 0.191 0.000 2.546 325 K HA 0.865 5.186 4.320 0.001 0.000 0.264 325 K C -1.548 175.111 176.600 0.099 0.000 0.937 325 K CA -1.068 55.271 56.287 0.086 0.000 0.833 325 K CB 2.902 35.457 32.500 0.091 0.000 1.378 325 K HN 0.710 nan 8.250 nan 0.000 0.432 326 A N 2.044 124.849 122.820 -0.024 0.000 2.374 326 A HA 0.811 5.132 4.320 0.001 0.000 0.317 326 A C -1.781 175.729 177.584 -0.125 0.000 1.094 326 A CA -0.480 51.563 52.037 0.009 0.000 0.765 326 A CB 0.794 19.835 19.000 0.070 0.000 1.268 326 A HN 0.628 nan 8.150 nan 0.000 0.438 327 Y N 0.080 120.391 120.300 0.018 0.000 2.581 327 Y HA 0.696 5.247 4.550 0.001 0.000 0.345 327 Y C 0.129 176.028 175.900 -0.002 0.000 1.036 327 Y CA -0.685 57.428 58.100 0.021 0.000 1.042 327 Y CB 2.405 40.890 38.460 0.042 0.000 1.289 327 Y HN 0.879 nan 8.280 nan 0.000 0.471 328 M N 1.257 120.946 119.600 0.147 0.000 2.550 328 M HA 0.760 5.241 4.480 0.001 0.000 0.292 328 M C -1.713 174.640 176.300 0.088 0.000 1.221 328 M CA -0.861 54.456 55.300 0.029 0.000 0.873 328 M CB 3.330 35.746 32.600 -0.305 0.000 1.727 328 M HN 0.658 nan 8.290 nan 0.000 0.459 329 R N 1.183 121.771 120.500 0.147 0.000 2.538 329 R HA 0.642 4.983 4.340 0.001 0.000 0.292 329 R C -1.686 174.745 176.300 0.219 0.000 1.008 329 R CA -0.232 55.960 56.100 0.155 0.000 0.896 329 R CB 2.483 32.873 30.300 0.151 0.000 1.187 329 R HN 0.957 nan 8.270 nan 0.000 0.440 330 T N 1.641 116.300 114.554 0.175 0.000 2.807 330 T HA 0.240 4.590 4.350 0.001 0.000 0.279 330 T C -0.437 174.347 174.700 0.139 0.000 0.993 330 T CA -0.542 61.681 62.100 0.204 0.000 0.970 330 T CB 1.697 70.678 68.868 0.189 0.000 0.950 330 T HN 0.444 nan 8.240 nan 0.000 0.441 331 S N 1.946 117.725 115.700 0.132 0.000 2.537 331 S HA 0.401 4.872 4.470 0.001 0.000 0.275 331 S C 1.129 175.777 174.600 0.081 0.000 1.272 331 S CA -0.888 57.367 58.200 0.092 0.000 1.050 331 S CB -0.067 63.182 63.200 0.083 0.000 0.961 331 S HN 0.720 nan 8.310 nan 0.000 0.496 332 I N 2.343 122.949 120.570 0.061 0.000 4.082 332 I HA 0.208 4.379 4.170 0.001 0.000 0.337 332 I C 1.438 177.580 176.117 0.042 0.000 1.352 332 I CA 0.057 61.389 61.300 0.053 0.000 1.097 332 I CB -0.035 37.993 38.000 0.046 0.000 1.048 332 I HN 0.594 nan 8.210 nan 0.000 0.393 333 S N 1.253 116.975 115.700 0.036 0.000 2.362 333 S HA 0.386 4.857 4.470 0.001 0.000 0.221 333 S C 1.545 176.164 174.600 0.031 0.000 1.032 333 S CA 1.032 59.247 58.200 0.025 0.000 0.973 333 S CB -0.048 63.157 63.200 0.008 0.000 0.849 333 S HN 0.704 nan 8.310 nan 0.000 0.465 334 G N 3.157 111.983 108.800 0.044 0.000 2.169 334 G HA2 -0.118 3.843 3.960 0.001 0.000 0.173 334 G HA3 -0.118 3.843 3.960 0.001 0.000 0.173 334 G C -0.175 174.776 174.900 0.085 0.000 2.429 334 G CA -0.185 44.951 45.100 0.060 0.000 1.467 334 G HN 0.790 nan 8.290 nan 0.000 0.454 335 N N 2.067 120.806 118.700 0.066 0.000 2.273 335 N HA -0.042 4.699 4.740 0.001 0.000 0.227 335 N C 1.734 177.315 175.510 0.118 0.000 1.292 335 N CA 0.969 54.084 53.050 0.108 0.000 0.875 335 N CB 0.235 38.735 38.487 0.022 0.000 1.105 335 N HN 0.907 nan 8.380 nan 0.000 0.434 336 W N 0.647 122.006 121.300 0.099 0.000 2.374 336 W HA -0.020 4.641 4.660 0.001 0.000 0.288 336 W C -0.135 176.466 176.519 0.135 0.000 1.218 336 W CA -0.008 57.452 57.345 0.192 0.000 1.245 336 W CB -0.816 28.852 29.460 0.345 0.000 1.126 336 W HN 0.344 nan 8.180 nan 0.000 0.545 337 K N 2.529 122.363 120.400 -0.944 0.000 2.079 337 K HA 0.054 4.375 4.320 0.001 0.000 0.255 337 K C 1.191 177.620 176.600 -0.285 0.000 1.114 337 K CA 0.441 56.252 56.287 -0.794 0.000 1.056 337 K CB 0.296 32.257 32.500 -0.899 0.000 1.176 337 K HN -0.042 nan 8.250 nan 0.000 0.353 338 T N 0.632 115.126 114.554 -0.101 0.000 2.929 338 T HA -0.143 4.208 4.350 0.001 0.000 0.271 338 T C 1.420 176.123 174.700 0.006 0.000 1.085 338 T CA 1.272 63.376 62.100 0.007 0.000 1.125 338 T CB -0.212 68.712 68.868 0.093 0.000 0.874 338 T HN 0.584 nan 8.240 nan 0.000 0.494 339 N N 1.535 120.223 118.700 -0.020 0.000 2.515 339 N HA -0.036 4.705 4.740 0.001 0.000 0.191 339 N C -0.119 175.376 175.510 -0.024 0.000 1.182 339 N CA 0.203 53.254 53.050 0.001 0.000 0.879 339 N CB -0.460 38.035 38.487 0.014 0.000 0.984 339 N HN 0.195 nan 8.380 nan 0.000 0.453 340 T N -0.144 114.378 114.554 -0.053 0.000 2.909 340 T HA 0.540 4.891 4.350 0.001 0.000 0.286 340 T C 1.219 175.903 174.700 -0.025 0.000 1.002 340 T CA 0.070 62.138 62.100 -0.054 0.000 1.074 340 T CB 1.375 70.187 68.868 -0.093 0.000 0.984 340 T HN 0.395 nan 8.240 nan 0.000 0.495 341 G N 3.189 111.977 108.800 -0.020 0.000 2.692 341 G HA2 -0.311 3.650 3.960 0.001 0.000 0.339 341 G HA3 -0.311 3.650 3.960 0.001 0.000 0.339 341 G C 0.284 175.184 174.900 -0.001 0.000 1.226 341 G CA 0.510 45.605 45.100 -0.009 0.000 0.979 341 G HN 1.421 nan 8.290 nan 0.000 0.549 342 S N 0.084 115.788 115.700 0.006 0.000 2.525 342 S HA 0.857 5.328 4.470 0.001 0.000 0.290 342 S C -0.188 174.426 174.600 0.024 0.000 1.152 342 S CA 0.559 58.767 58.200 0.013 0.000 1.072 342 S CB 2.101 65.310 63.200 0.015 0.000 1.027 342 S HN 2.308 nan 8.310 nan 0.000 0.500 343 A N 3.409 126.247 122.820 0.030 0.000 2.517 343 A HA 0.613 4.934 4.320 0.001 0.000 0.297 343 A C -0.493 177.121 177.584 0.051 0.000 1.050 343 A CA -0.782 51.283 52.037 0.047 0.000 0.694 343 A CB 1.189 20.220 19.000 0.052 0.000 1.277 343 A HN 0.788 nan 8.150 nan 0.000 0.400 344 M N 3.021 122.659 119.600 0.063 0.000 2.341 344 M HA 0.180 4.660 4.480 0.001 0.000 0.336 344 M C -0.789 175.552 176.300 0.068 0.000 1.489 344 M CA -0.067 55.268 55.300 0.059 0.000 1.278 344 M CB -0.275 32.361 32.600 0.061 0.000 1.657 344 M HN 0.635 nan 8.290 nan 0.000 0.455 345 L N 5.613 126.875 121.223 0.066 0.000 2.322 345 L HA 0.561 4.902 4.340 0.001 0.000 0.279 345 L C -0.258 176.684 176.870 0.119 0.000 1.036 345 L CA 0.199 55.095 54.840 0.092 0.000 0.807 345 L CB 1.231 43.329 42.059 0.065 0.000 1.226 345 L HN 0.752 nan 8.230 nan 0.000 0.433 346 E N 3.140 123.452 120.200 0.187 0.000 2.388 346 E HA 0.239 4.590 4.350 0.001 0.000 0.282 346 E C -1.778 174.911 176.600 0.149 0.000 1.026 346 E CA -0.897 55.602 56.400 0.166 0.000 0.820 346 E CB 0.983 30.715 29.700 0.053 0.000 1.226 346 E HN 0.627 nan 8.360 nan 0.000 0.432 347 Q N 3.006 122.786 119.800 -0.032 0.000 2.327 347 Q HA 0.414 4.755 4.340 0.001 0.000 0.254 347 Q C -0.071 175.805 176.000 -0.207 0.000 0.952 347 Q CA -0.411 55.102 55.803 -0.483 0.000 0.884 347 Q CB 0.753 29.215 28.738 -0.461 0.000 1.224 347 Q HN 0.588 nan 8.270 nan 0.000 0.422 348 I N -1.068 119.380 120.570 -0.204 0.000 3.445 348 I HA 0.822 4.993 4.170 0.001 0.000 0.303 348 I C -0.867 175.199 176.117 -0.085 0.000 1.129 348 I CA -1.533 59.706 61.300 -0.101 0.000 0.989 348 I CB 1.417 39.380 38.000 -0.062 0.000 1.314 348 I HN 0.636 nan 8.210 nan 0.000 0.488 349 A N 2.504 125.293 122.820 -0.051 0.000 2.363 349 A HA 0.517 4.838 4.320 0.001 0.000 0.270 349 A C 0.276 177.848 177.584 -0.019 0.000 1.121 349 A CA -0.502 51.505 52.037 -0.051 0.000 0.800 349 A CB 0.412 19.372 19.000 -0.067 0.000 1.052 349 A HN 0.659 nan 8.150 nan 0.000 0.493 350 M N 1.478 121.068 119.600 -0.017 0.000 2.131 350 M HA 0.276 4.757 4.480 0.001 0.000 0.283 350 M C 0.818 177.037 176.300 -0.135 0.000 1.225 350 M CA 0.701 56.007 55.300 0.011 0.000 1.153 350 M CB 0.543 33.134 32.600 -0.015 0.000 1.380 350 M HN 1.087 nan 8.290 nan 0.000 0.458 351 S N -0.884 114.679 115.700 -0.227 0.000 2.587 351 S HA 0.374 4.844 4.470 0.001 0.000 0.269 351 S C -0.171 174.242 174.600 -0.312 0.000 1.154 351 S CA -0.843 57.145 58.200 -0.354 0.000 0.824 351 S CB 0.931 63.748 63.200 -0.638 0.000 1.118 351 S HN 0.547 nan 8.310 nan 0.000 0.462 352 D N 0.732 120.968 120.400 -0.273 0.000 2.144 352 D HA -0.004 4.637 4.640 0.001 0.000 0.199 352 D C 1.914 178.065 176.300 -0.249 0.000 0.984 352 D CA 1.304 55.173 54.000 -0.219 0.000 0.834 352 D CB -0.109 40.593 40.800 -0.163 0.000 0.955 352 D HN 0.550 nan 8.370 nan 0.000 0.465 353 R N -0.614 119.673 120.500 -0.355 0.000 2.080 353 R HA -0.188 4.153 4.340 0.001 0.000 0.236 353 R C 1.880 177.724 176.300 -0.760 0.000 1.137 353 R CA 1.252 57.077 56.100 -0.459 0.000 0.943 353 R CB -0.212 29.782 30.300 -0.511 0.000 0.846 353 R HN 0.219 nan 8.270 nan 0.000 0.431 354 Y N 0.715 120.507 120.300 -0.846 0.000 2.181 354 Y HA -0.183 4.368 4.550 0.001 0.000 0.288 354 Y C 2.283 178.009 175.900 -0.291 0.000 1.146 354 Y CA 1.187 58.806 58.100 -0.802 0.000 1.164 354 Y CB -0.775 37.431 38.460 -0.422 0.000 0.982 354 Y HN 0.114 nan 8.280 nan 0.000 0.515 355 K N 0.088 120.455 120.400 -0.055 0.000 2.097 355 K HA -0.192 4.129 4.320 0.001 0.000 0.206 355 K C 2.084 178.725 176.600 0.069 0.000 1.049 355 K CA 1.162 57.424 56.287 -0.041 0.000 0.933 355 K CB -0.413 31.930 32.500 -0.260 0.000 0.717 355 K HN 0.195 nan 8.250 nan 0.000 0.442 356 L N 0.513 121.756 121.223 0.034 0.000 2.131 356 L HA -0.128 4.213 4.340 0.001 0.000 0.210 356 L C 1.664 178.755 176.870 0.367 0.000 1.092 356 L CA 1.532 56.461 54.840 0.149 0.000 0.759 356 L CB -0.610 41.525 42.059 0.127 0.000 0.903 356 L HN 0.305 nan 8.230 nan 0.000 0.435 357 W N -0.923 120.518 121.300 0.236 0.000 2.353 357 W HA -0.133 4.528 4.660 0.001 0.000 0.319 357 W C 2.790 179.473 176.519 0.273 0.000 1.207 357 W CA 1.405 58.940 57.345 0.316 0.000 1.291 357 W CB -1.492 28.095 29.460 0.212 0.000 1.159 357 W HN 0.021 nan 8.180 nan 0.000 0.478 358 V N 0.702 120.909 119.914 0.488 0.000 2.667 358 V HA -0.204 3.917 4.120 0.001 0.000 0.252 358 V C 1.753 178.012 176.094 0.275 0.000 1.065 358 V CA 2.246 64.753 62.300 0.345 0.000 1.083 358 V CB -0.507 31.506 31.823 0.317 0.000 0.692 358 V HN -0.076 nan 8.190 nan 0.000 0.468 359 D N 0.403 120.976 120.400 0.289 0.000 2.144 359 D HA -0.052 4.588 4.640 0.001 0.000 0.200 359 D C 2.174 178.551 176.300 0.129 0.000 0.978 359 D CA 1.560 55.688 54.000 0.213 0.000 0.833 359 D CB -0.181 40.732 40.800 0.189 0.000 0.961 359 D HN 0.526 nan 8.370 nan 0.000 0.470 360 A N -0.076 122.818 122.820 0.122 0.000 1.929 360 A HA -0.127 4.194 4.320 0.001 0.000 0.216 360 A C 2.465 180.033 177.584 -0.027 0.000 1.176 360 A CA 0.945 52.983 52.037 0.001 0.000 0.628 360 A CB -0.763 18.178 19.000 -0.098 0.000 0.816 360 A HN 0.329 nan 8.150 nan 0.000 0.444 361 C N 0.131 119.467 119.300 0.060 0.000 2.450 361 C HA -0.047 4.414 4.460 0.001 0.000 0.279 361 C C 3.254 178.281 174.990 0.063 0.000 1.335 361 C CA 1.240 60.289 59.018 0.052 0.000 1.749 361 C CB -1.085 26.749 27.740 0.157 0.000 1.963 361 C HN 0.785 nan 8.230 nan 0.000 0.501 362 S N 1.046 116.799 115.700 0.088 0.000 2.500 362 S HA -0.138 4.333 4.470 0.001 0.000 0.239 362 S C 1.359 175.989 174.600 0.050 0.000 0.989 362 S CA 1.272 59.519 58.200 0.079 0.000 0.951 362 S CB -0.637 62.609 63.200 0.076 0.000 0.759 362 S HN 0.740 nan 8.310 nan 0.000 0.523 363 E N 1.168 121.376 120.200 0.014 0.000 2.285 363 E HA 0.061 4.412 4.350 0.001 0.000 0.194 363 E C 1.060 177.636 176.600 -0.040 0.000 0.997 363 E CA 0.350 56.743 56.400 -0.011 0.000 0.845 363 E CB -0.236 29.441 29.700 -0.039 0.000 0.782 363 E HN 0.846 nan 8.360 nan 0.000 0.491 364 M N -0.593 118.948 119.600 -0.099 0.000 2.232 364 M HA 0.085 4.566 4.480 0.001 0.000 0.321 364 M C -0.552 175.700 176.300 -0.080 0.000 1.101 364 M CA -0.018 55.123 55.300 -0.266 0.000 1.181 364 M CB -0.061 32.190 32.600 -0.582 0.000 1.432 364 M HN -0.099 nan 8.290 nan 0.000 0.457 365 F N 1.007 121.000 119.950 0.072 0.000 3.067 365 F HA -0.121 4.407 4.527 0.001 0.000 0.279 365 F C 1.295 177.151 175.800 0.093 0.000 0.945 365 F CA 1.507 59.573 58.000 0.111 0.000 0.948 365 F CB -2.595 36.528 39.000 0.206 0.000 0.898 365 F HN 1.116 nan 8.300 nan 0.000 0.746 366 G N -1.677 107.230 108.800 0.178 0.000 2.179 366 G HA2 0.279 4.240 3.960 0.001 0.000 0.260 366 G HA3 0.279 4.240 3.960 0.001 0.000 0.260 366 G C 1.003 175.961 174.900 0.096 0.000 0.977 366 G CA 0.747 45.919 45.100 0.120 0.000 0.641 366 G HN 2.438 nan 8.290 nan 0.000 0.533 367 G N -1.238 107.626 108.800 0.108 0.000 3.226 367 G HA2 0.318 4.279 3.960 0.001 0.000 0.685 367 G HA3 0.318 4.279 3.960 0.001 0.000 0.685 367 G C -0.644 174.312 174.900 0.092 0.000 1.207 367 G CA -0.300 44.849 45.100 0.082 0.000 0.877 367 G HN 1.180 nan 8.290 nan 0.000 0.585 368 L N 2.718 123.987 121.223 0.076 0.000 2.298 368 L HA 0.411 4.752 4.340 0.001 0.000 0.284 368 L C 0.781 177.663 176.870 0.019 0.000 1.013 368 L CA -1.049 53.819 54.840 0.047 0.000 0.824 368 L CB 1.496 43.583 42.059 0.046 0.000 1.221 368 L HN 0.633 nan 8.230 nan 0.000 0.418 369 D N 3.169 123.574 120.400 0.008 0.000 2.183 369 D HA 0.060 4.701 4.640 0.001 0.000 0.203 369 D C 0.508 176.794 176.300 -0.023 0.000 0.969 369 D CA 1.509 55.510 54.000 0.001 0.000 0.842 369 D CB 0.739 41.550 40.800 0.018 0.000 0.957 369 D HN 0.357 nan 8.370 nan 0.000 0.484 370 I N 1.449 121.998 120.570 -0.034 0.000 2.439 370 I HA 0.215 4.386 4.170 0.001 0.000 0.283 370 I C -0.139 175.946 176.117 -0.053 0.000 1.023 370 I CA -0.575 60.699 61.300 -0.043 0.000 1.100 370 I CB 1.780 39.755 38.000 -0.041 0.000 1.238 370 I HN 0.078 nan 8.210 nan 0.000 0.445 371 C N 3.583 122.867 119.300 -0.026 0.000 3.336 371 C HA 1.026 5.487 4.460 0.001 0.000 0.339 371 C C -0.871 174.146 174.990 0.044 0.000 1.468 371 C CA -0.664 58.355 59.018 0.002 0.000 1.287 371 C CB 1.439 29.199 27.740 0.033 0.000 1.682 371 C HN 0.924 nan 8.230 nan 0.000 0.451 372 A N 0.320 123.189 122.820 0.082 0.000 2.540 372 A HA 0.713 5.034 4.320 0.001 0.000 0.297 372 A C -1.330 176.313 177.584 0.098 0.000 1.056 372 A CA -0.334 51.760 52.037 0.094 0.000 0.700 372 A CB 1.073 20.119 19.000 0.076 0.000 1.280 372 A HN 1.633 nan 8.150 nan 0.000 0.398 373 V N 2.669 122.645 119.914 0.103 0.000 2.465 373 V HA 0.373 4.494 4.120 0.001 0.000 0.279 373 V C 0.173 176.236 176.094 -0.051 0.000 1.045 373 V CA -0.280 62.041 62.300 0.036 0.000 0.938 373 V CB 1.409 33.293 31.823 0.102 0.000 0.986 373 V HN 0.808 nan 8.190 nan 0.000 0.467 374 K N 3.257 123.513 120.400 -0.239 0.000 2.206 374 K HA 0.847 5.168 4.320 0.001 0.000 0.264 374 K C -0.536 175.692 176.600 -0.621 0.000 0.967 374 K CA -0.383 55.675 56.287 -0.383 0.000 0.844 374 K CB 2.152 34.324 32.500 -0.548 0.000 1.099 374 K HN 0.831 nan 8.250 nan 0.000 0.441 375 A N 1.504 124.218 122.820 -0.177 0.000 2.572 375 A HA 0.600 4.921 4.320 0.001 0.000 0.295 375 A C -1.023 176.836 177.584 0.459 0.000 1.072 375 A CA -0.812 51.281 52.037 0.093 0.000 0.691 375 A CB 1.340 20.299 19.000 -0.070 0.000 1.291 375 A HN 0.453 nan 8.150 nan 0.000 0.404 376 V N -0.542 119.684 119.914 0.519 0.000 2.547 376 V HA 0.727 4.848 4.120 0.001 0.000 0.299 376 V C -0.305 175.970 176.094 0.302 0.000 1.040 376 V CA -0.550 61.970 62.300 0.368 0.000 0.913 376 V CB 1.255 33.199 31.823 0.203 0.000 0.992 376 V HN 1.023 nan 8.190 nan 0.000 0.449 377 H N 3.170 122.270 119.070 0.050 0.000 2.597 377 H HA 0.696 5.253 4.556 0.002 0.000 0.303 377 H C 0.539 175.789 175.328 -0.130 0.000 1.057 377 H CA 0.524 56.523 56.048 -0.082 0.000 1.261 377 H CB 0.840 30.375 29.762 -0.379 0.000 1.397 377 H HN 1.156 nan 8.280 nan 0.000 0.461 378 G N 3.503 112.112 108.800 -0.320 0.000 2.667 378 G HA2 0.013 3.974 3.960 0.001 0.000 0.250 378 G HA3 0.013 3.974 3.960 0.001 0.000 0.250 378 G C 0.588 175.270 174.900 -0.363 0.000 1.212 378 G CA -0.579 44.381 45.100 -0.235 0.000 0.874 378 G HN 0.729 nan 8.290 nan 0.000 0.561 379 K N -0.409 119.874 120.400 -0.194 0.000 2.167 379 K HA -0.053 4.268 4.320 0.001 0.000 0.203 379 K C 1.615 178.148 176.600 -0.113 0.000 1.052 379 K CA 1.099 57.304 56.287 -0.137 0.000 0.956 379 K CB 0.134 32.588 32.500 -0.077 0.000 0.735 379 K HN 0.629 nan 8.250 nan 0.000 0.451 380 D N -0.238 120.108 120.400 -0.091 0.000 2.355 380 D HA -0.021 4.620 4.640 0.001 0.000 0.253 380 D C 0.905 177.162 176.300 -0.072 0.000 1.187 380 D CA 0.754 54.726 54.000 -0.047 0.000 0.900 380 D CB -0.549 40.251 40.800 0.001 0.000 0.915 380 D HN 0.279 nan 8.370 nan 0.000 0.516 381 G N 0.032 108.738 108.800 -0.156 0.000 2.186 381 G HA2 -0.372 3.589 3.960 0.001 0.000 0.266 381 G HA3 -0.372 3.589 3.960 0.001 0.000 0.266 381 G C 0.315 175.144 174.900 -0.118 0.000 0.982 381 G CA 0.706 45.724 45.100 -0.137 0.000 0.670 381 G HN 0.512 nan 8.290 nan 0.000 0.533 382 K N 0.183 120.455 120.400 -0.213 0.000 2.106 382 K HA 0.458 4.779 4.320 0.001 0.000 0.246 382 K C -0.691 175.776 176.600 -0.222 0.000 0.987 382 K CA -0.797 55.374 56.287 -0.193 0.000 0.904 382 K CB 0.786 33.102 32.500 -0.307 0.000 1.071 382 K HN 0.051 nan 8.250 nan 0.000 0.453 383 D N 1.144 121.422 120.400 -0.203 0.000 2.193 383 D HA 0.228 4.869 4.640 0.001 0.000 0.244 383 D C -1.085 174.910 176.300 -0.509 0.000 1.064 383 D CA -0.104 53.858 54.000 -0.065 0.000 0.845 383 D CB 0.960 41.929 40.800 0.282 0.000 1.148 383 D HN 0.293 nan 8.370 nan 0.000 0.464 384 Y N 1.427 121.740 120.300 0.021 0.000 2.363 384 Y HA 0.367 4.918 4.550 0.001 0.000 0.325 384 Y C 0.410 176.272 175.900 -0.064 0.000 0.984 384 Y CA -0.697 57.378 58.100 -0.042 0.000 1.248 384 Y CB 1.048 39.511 38.460 0.005 0.000 1.116 384 Y HN 0.182 nan 8.280 nan 0.000 0.470 385 I N 5.083 125.525 120.570 -0.214 0.000 2.452 385 I HA 0.018 4.189 4.170 0.001 0.000 0.287 385 I C 0.344 176.426 176.117 -0.058 0.000 1.079 385 I CA 0.206 61.275 61.300 -0.385 0.000 1.387 385 I CB 0.423 37.889 38.000 -0.891 0.000 1.404 385 I HN 0.683 nan 8.210 nan 0.000 0.522 386 F N 3.485 123.421 119.950 -0.023 0.000 2.746 386 F HA 0.544 5.072 4.527 0.002 0.000 0.320 386 F C 0.276 176.216 175.800 0.233 0.000 1.097 386 F CA -0.438 57.651 58.000 0.147 0.000 1.195 386 F CB 0.199 39.285 39.000 0.144 0.000 1.056 386 F HN 0.384 nan 8.300 nan 0.000 0.562 387 E N 0.338 120.374 120.200 -0.274 0.000 2.389 387 E HA 0.538 4.889 4.350 0.001 0.000 0.281 387 E C -2.080 174.462 176.600 -0.096 0.000 1.072 387 E CA -0.776 55.591 56.400 -0.055 0.000 0.845 387 E CB 2.579 32.289 29.700 0.018 0.000 1.239 387 E HN -0.062 nan 8.360 nan 0.000 0.434 388 V N 3.571 123.535 119.914 0.083 0.000 2.604 388 V HA 0.528 4.649 4.120 0.001 0.000 0.305 388 V C -0.041 176.280 176.094 0.379 0.000 1.043 388 V CA -0.572 61.835 62.300 0.178 0.000 0.888 388 V CB 1.632 33.588 31.823 0.221 0.000 0.995 388 V HN 0.686 nan 8.190 nan 0.000 0.429 389 M N 3.990 123.781 119.600 0.319 0.000 2.705 389 M HA 0.543 5.024 4.480 0.001 0.000 0.311 389 M C -0.473 175.908 176.300 0.134 0.000 1.214 389 M CA -0.661 54.836 55.300 0.329 0.000 0.920 389 M CB 2.046 34.761 32.600 0.191 0.000 1.687 389 M HN 0.884 nan 8.290 nan 0.000 0.481 390 D N -0.116 120.199 120.400 -0.142 0.000 2.658 390 D HA 0.156 4.797 4.640 0.001 0.000 0.243 390 D C 1.007 177.169 176.300 -0.231 0.000 1.159 390 D CA -0.485 53.239 54.000 -0.460 0.000 1.084 390 D CB -0.016 40.004 40.800 -1.300 0.000 1.227 390 D HN 0.859 nan 8.370 nan 0.000 0.636 391 C N -0.242 118.923 119.300 -0.225 0.000 2.421 391 C HA 0.033 4.494 4.460 0.001 0.000 0.296 391 C C 2.083 176.995 174.990 -0.131 0.000 1.470 391 C CA 0.610 59.547 59.018 -0.135 0.000 1.779 391 C CB -2.155 25.517 27.740 -0.112 0.000 1.715 391 C HN 0.489 nan 8.230 nan 0.000 0.564 392 S N 1.005 116.598 115.700 -0.178 0.000 2.605 392 S HA 0.215 4.686 4.470 0.001 0.000 0.217 392 S C 0.656 175.094 174.600 -0.270 0.000 0.958 392 S CA -0.222 57.813 58.200 -0.274 0.000 0.919 392 S CB -0.727 62.172 63.200 -0.502 0.000 0.780 392 S HN 0.861 nan 8.310 nan 0.000 0.507 393 M N 2.030 121.554 119.600 -0.126 0.000 2.260 393 M HA 0.317 4.797 4.480 0.001 0.000 0.348 393 M C -2.551 173.736 176.300 -0.022 0.000 1.342 393 M CA -1.282 53.992 55.300 -0.042 0.000 1.040 393 M CB -0.289 32.312 32.600 0.002 0.000 1.810 393 M HN -0.117 nan 8.290 nan 0.000 0.453 394 P HA 0.193 nan 4.420 nan 0.000 0.274 394 P C -1.026 176.285 177.300 0.018 0.000 1.231 394 P CA -0.255 62.862 63.100 0.028 0.000 0.790 394 P CB 0.822 32.549 31.700 0.045 0.000 0.951 395 L N 3.785 125.031 121.223 0.038 0.000 2.319 395 L HA 0.396 4.737 4.340 0.001 0.000 0.280 395 L C 0.813 177.659 176.870 -0.040 0.000 1.099 395 L CA -0.524 54.326 54.840 0.015 0.000 0.828 395 L CB 0.139 42.231 42.059 0.057 0.000 1.150 395 L HN 0.400 nan 8.230 nan 0.000 0.442 396 I N 0.114 120.601 120.570 -0.139 0.000 2.785 396 I HA 0.992 5.162 4.170 0.001 0.000 0.302 396 I C 0.348 176.262 176.117 -0.339 0.000 1.069 396 I CA -0.361 60.799 61.300 -0.232 0.000 1.045 396 I CB 2.184 40.003 38.000 -0.301 0.000 1.236 396 I HN 0.680 nan 8.210 nan 0.000 0.429 397 G N 4.217 112.897 108.800 -0.200 0.000 2.482 397 G HA2 -0.159 3.802 3.960 0.001 0.000 0.214 397 G HA3 -0.159 3.802 3.960 0.001 0.000 0.214 397 G C 0.107 175.000 174.900 -0.013 0.000 1.271 397 G CA 0.271 45.332 45.100 -0.065 0.000 0.944 397 G HN 1.153 nan 8.290 nan 0.000 0.568 398 E N -0.030 120.163 120.200 -0.011 0.000 2.526 398 E HA 0.180 4.531 4.350 0.001 0.000 0.208 398 E C 0.974 177.448 176.600 -0.211 0.000 0.997 398 E CA 0.623 56.941 56.400 -0.136 0.000 0.961 398 E CB 0.004 29.582 29.700 -0.203 0.000 1.030 398 E HN 0.780 nan 8.360 nan 0.000 0.483 399 H N 0.825 119.963 119.070 0.113 0.000 2.487 399 H HA 0.274 4.831 4.556 0.001 0.000 0.290 399 H C 1.236 176.601 175.328 0.061 0.000 1.081 399 H CA -0.104 55.998 56.048 0.090 0.000 1.116 399 H CB 0.649 30.488 29.762 0.129 0.000 1.560 399 H HN 0.109 nan 8.280 nan 0.000 0.548 400 Q N 0.008 119.871 119.800 0.106 0.000 2.135 400 Q HA -0.137 4.204 4.340 0.001 0.000 0.204 400 Q C 1.989 177.999 176.000 0.016 0.000 0.981 400 Q CA 1.511 57.346 55.803 0.052 0.000 0.856 400 Q CB 0.089 28.831 28.738 0.006 0.000 0.902 400 Q HN 0.352 nan 8.270 nan 0.000 0.425 401 V N 1.119 121.034 119.914 0.002 0.000 2.626 401 V HA -0.201 3.920 4.120 0.001 0.000 0.252 401 V C 2.292 178.382 176.094 -0.008 0.000 1.067 401 V CA 1.428 63.706 62.300 -0.037 0.000 1.081 401 V CB -0.314 31.488 31.823 -0.036 0.000 0.686 401 V HN 0.353 nan 8.190 nan 0.000 0.468 402 E N 0.246 120.477 120.200 0.052 0.000 2.028 402 E HA -0.216 4.134 4.350 0.001 0.000 0.191 402 E C 1.937 178.563 176.600 0.042 0.000 0.988 402 E CA 1.613 58.045 56.400 0.053 0.000 0.799 402 E CB -0.165 29.594 29.700 0.098 0.000 0.755 402 E HN 0.566 nan 8.360 nan 0.000 0.447 403 D N 0.222 120.666 120.400 0.073 0.000 2.117 403 D HA -0.124 4.516 4.640 0.001 0.000 0.197 403 D C 2.100 178.453 176.300 0.088 0.000 0.987 403 D CA 0.780 54.828 54.000 0.080 0.000 0.829 403 D CB -0.293 40.569 40.800 0.104 0.000 0.961 403 D HN 0.112 nan 8.370 nan 0.000 0.460 404 R N 0.110 120.641 120.500 0.051 0.000 2.139 404 R HA -0.187 4.154 4.340 0.001 0.000 0.243 404 R C 2.135 178.474 176.300 0.066 0.000 1.145 404 R CA 1.065 57.195 56.100 0.051 0.000 0.976 404 R CB -0.119 30.027 30.300 -0.257 0.000 0.866 404 R HN 0.151 nan 8.270 nan 0.000 0.449 405 Q N 1.002 120.801 119.800 -0.001 0.000 2.046 405 Q HA -0.056 4.285 4.340 0.001 0.000 0.200 405 Q C 1.996 177.989 176.000 -0.012 0.000 0.975 405 Q CA 1.418 57.201 55.803 -0.033 0.000 0.836 405 Q CB -0.233 28.483 28.738 -0.037 0.000 0.896 405 Q HN 0.313 nan 8.270 nan 0.000 0.428 406 L N -0.296 120.937 121.223 0.016 0.000 2.042 406 L HA -0.194 4.147 4.340 0.001 0.000 0.210 406 L C 2.383 179.271 176.870 0.030 0.000 1.076 406 L CA 1.183 56.032 54.840 0.015 0.000 0.749 406 L CB -0.483 41.587 42.059 0.020 0.000 0.893 406 L HN 0.283 nan 8.230 nan 0.000 0.432 407 I N -0.713 119.904 120.570 0.079 0.000 2.179 407 I HA -0.275 3.896 4.170 0.001 0.000 0.242 407 I C 2.537 178.702 176.117 0.080 0.000 1.088 407 I CA 1.518 62.876 61.300 0.097 0.000 1.357 407 I CB -0.516 37.598 38.000 0.190 0.000 1.051 407 I HN 0.280 nan 8.210 nan 0.000 0.409 408 T N 0.414 115.004 114.554 0.059 0.000 2.635 408 T HA -0.229 4.122 4.350 0.001 0.000 0.267 408 T C 1.498 176.141 174.700 -0.096 0.000 1.040 408 T CA 1.865 63.862 62.100 -0.171 0.000 1.156 408 T CB -0.410 68.197 68.868 -0.435 0.000 0.863 408 T HN 0.321 nan 8.240 nan 0.000 0.430 409 D N 0.807 121.168 120.400 -0.066 0.000 2.116 409 D HA -0.070 4.571 4.640 0.001 0.000 0.193 409 D C 2.072 178.368 176.300 -0.008 0.000 0.998 409 D CA 0.633 54.611 54.000 -0.036 0.000 0.836 409 D CB -0.600 40.185 40.800 -0.025 0.000 0.951 409 D HN 0.128 nan 8.370 nan 0.000 0.449 410 L N 0.768 121.995 121.223 0.007 0.000 1.971 410 L HA -0.194 4.147 4.340 0.001 0.000 0.215 410 L C 2.458 179.331 176.870 0.005 0.000 1.072 410 L CA 1.390 56.239 54.840 0.016 0.000 0.758 410 L CB -0.720 41.356 42.059 0.028 0.000 0.889 410 L HN -0.071 nan 8.230 nan 0.000 0.433 411 V N -0.611 119.314 119.914 0.018 0.000 2.392 411 V HA -0.311 3.810 4.120 0.001 0.000 0.249 411 V C 2.455 178.429 176.094 -0.200 0.000 1.059 411 V CA 2.036 64.283 62.300 -0.088 0.000 1.051 411 V CB -0.492 31.375 31.823 0.074 0.000 0.658 411 V HN 0.403 nan 8.190 nan 0.000 0.455 412 I N -0.377 120.178 120.570 -0.025 0.000 2.202 412 I HA -0.209 3.962 4.170 0.001 0.000 0.242 412 I C 2.735 178.805 176.117 -0.078 0.000 1.091 412 I CA 1.628 62.906 61.300 -0.037 0.000 1.368 412 I CB -0.351 37.663 38.000 0.023 0.000 1.058 412 I HN 0.291 nan 8.210 nan 0.000 0.410 413 S N 0.572 116.243 115.700 -0.047 0.000 2.365 413 S HA -0.216 4.255 4.470 0.001 0.000 0.225 413 S C 2.139 176.716 174.600 -0.038 0.000 1.039 413 S CA 1.528 59.711 58.200 -0.029 0.000 1.033 413 S CB -0.066 63.130 63.200 -0.006 0.000 0.887 413 S HN 0.209 nan 8.310 nan 0.000 0.447 414 K N 0.661 121.026 120.400 -0.060 0.000 2.103 414 K HA 0.110 4.431 4.320 0.001 0.000 0.204 414 K C 2.125 178.678 176.600 -0.078 0.000 1.052 414 K CA 1.007 57.299 56.287 0.008 0.000 0.945 414 K CB -0.563 32.059 32.500 0.204 0.000 0.722 414 K HN 0.492 nan 8.250 nan 0.000 0.443 415 M N 0.919 120.285 119.600 -0.390 0.000 2.117 415 M HA -0.152 4.329 4.480 0.001 0.000 0.262 415 M C 1.538 177.776 176.300 -0.103 0.000 1.065 415 M CA 1.294 56.388 55.300 -0.343 0.000 1.114 415 M CB -0.294 32.031 32.600 -0.457 0.000 1.361 415 M HN 0.056 nan 8.290 nan 0.000 0.408 416 N N 0.080 118.735 118.700 -0.074 0.000 2.309 416 N HA -0.172 4.569 4.740 0.001 0.000 0.182 416 N C 1.616 177.127 175.510 0.002 0.000 1.018 416 N CA 1.054 54.090 53.050 -0.023 0.000 0.876 416 N CB -0.233 38.248 38.487 -0.010 0.000 0.972 416 N HN 0.540 nan 8.380 nan 0.000 0.434 417 Q N 0.333 120.140 119.800 0.013 0.000 2.096 417 Q HA 0.074 4.415 4.340 0.001 0.000 0.197 417 Q C 1.629 177.659 176.000 0.050 0.000 0.964 417 Q CA 0.712 56.536 55.803 0.035 0.000 0.838 417 Q CB 0.212 28.977 28.738 0.046 0.000 0.906 417 Q HN 0.282 nan 8.270 nan 0.000 0.444 418 L N 0.442 121.714 121.223 0.082 0.000 2.513 418 L HA 0.242 4.583 4.340 0.001 0.000 0.222 418 L C 0.680 177.595 176.870 0.076 0.000 1.096 418 L CA -0.168 54.730 54.840 0.096 0.000 0.857 418 L CB 0.298 42.456 42.059 0.165 0.000 1.026 418 L HN 0.158 nan 8.230 nan 0.000 0.469 419 L N -1.259 119.995 121.223 0.052 0.000 2.416 419 L HA 0.441 4.782 4.340 0.001 0.000 0.263 419 L C -0.025 176.834 176.870 -0.019 0.000 1.065 419 L CA -0.293 54.556 54.840 0.016 0.000 0.798 419 L CB 1.657 43.707 42.059 -0.016 0.000 1.267 419 L HN -0.088 nan 8.230 nan 0.000 0.467 420 S N -0.796 114.874 115.700 -0.050 0.000 2.599 420 S HA 0.534 5.005 4.470 0.001 0.000 0.287 420 S C -0.513 174.016 174.600 -0.119 0.000 1.105 420 S CA -0.924 57.247 58.200 -0.049 0.000 0.899 420 S CB 2.048 65.240 63.200 -0.013 0.000 1.100 420 S HN 0.375 nan 8.310 nan 0.000 0.482 421 R N 0.000 120.471 120.500 -0.049 0.000 2.786 421 R HA 0.000 4.341 4.340 0.001 0.000 0.208 421 R CA 0.000 56.103 56.100 0.005 0.000 0.921 421 R CB 0.000 30.407 30.300 0.179 0.000 0.687 421 R HN 0.000 nan 8.270 nan 0.000 0.535