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 1k3f_1_D DATA FIRST_RESID 3001 DATA SEQUENCE MSKSDVFHLG LTKNDLQGAT LAIVPGDPDR VEKIAALMDK PVKLASHREF DATA SEQUENCE TTWRAELDGK PVIVCSTGIG GPSTSIAVEE LAQLGIRTFL RIGTTGAIQP DATA SEQUENCE HINVGDVLVT TASVRLDGAS LHFAPLEFPA VADFECTTAL VEAAKSIGAT DATA SEQUENCE THVGVTASSD TFYPGQERYD TYSGRVVRHF KGSMEEWQAM GVMNYEMESA DATA SEQUENCE TLLTMCASQG LRAGMVAGVI VNRTQQEIPN AETMKQTESH AVKIVVEAAR DATA SEQUENCE RLL 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 3001 M HA 0.000 nan 4.480 nan 0.000 0.227 3001 M C 0.000 176.306 176.300 0.011 0.000 1.140 3001 M CA 0.000 55.305 55.300 0.009 0.000 0.988 3001 M CB 0.000 32.605 32.600 0.007 0.000 1.302 3002 S N 1.333 117.040 115.700 0.012 0.000 3.227 3002 S HA 0.128 4.579 4.470 -0.032 0.000 0.249 3002 S C 0.830 175.440 174.600 0.017 0.000 1.322 3002 S CA 0.327 58.536 58.200 0.015 0.000 1.253 3002 S CB -0.587 62.622 63.200 0.015 0.000 1.076 3002 S HN 0.571 nan 8.310 nan 0.000 0.471 3003 K N 1.346 121.756 120.400 0.016 0.000 2.160 3003 K HA 0.125 4.426 4.320 -0.032 0.000 0.263 3003 K C 0.275 176.889 176.600 0.024 0.000 1.120 3003 K CA 0.108 56.406 56.287 0.018 0.000 1.115 3003 K CB -0.952 31.558 32.500 0.015 0.000 0.971 3003 K HN 0.340 nan 8.250 nan 0.000 0.400 3004 S N 3.123 118.840 115.700 0.028 0.000 2.898 3004 S HA 0.054 4.505 4.470 -0.032 0.000 0.324 3004 S C -0.111 174.515 174.600 0.043 0.000 1.171 3004 S CA -0.234 57.990 58.200 0.039 0.000 1.288 3004 S CB -0.028 63.197 63.200 0.042 0.000 1.490 3004 S HN 0.683 nan 8.310 nan 0.000 0.570 3005 D N 1.449 121.874 120.400 0.040 0.000 2.395 3005 D HA 0.035 4.656 4.640 -0.032 0.000 0.213 3005 D C 1.988 178.313 176.300 0.041 0.000 1.110 3005 D CA 0.057 54.082 54.000 0.042 0.000 0.835 3005 D CB 0.141 40.959 40.800 0.029 0.000 0.965 3005 D HN 0.456 nan 8.370 nan 0.000 0.505 3006 V N -1.119 118.829 119.914 0.056 0.000 2.233 3006 V HA -0.232 3.869 4.120 -0.032 0.000 0.252 3006 V C 0.911 177.024 176.094 0.032 0.000 1.063 3006 V CA 1.343 63.683 62.300 0.067 0.000 1.032 3006 V CB -0.775 31.130 31.823 0.137 0.000 0.645 3006 V HN 0.061 nan 8.190 nan 0.000 0.446 3007 F N 1.213 121.192 119.950 0.049 0.000 2.449 3007 F HA 0.433 4.938 4.527 -0.036 0.000 0.329 3007 F C 0.676 176.530 175.800 0.089 0.000 1.245 3007 F CA -1.218 56.820 58.000 0.063 0.000 1.193 3007 F CB -0.142 38.885 39.000 0.046 0.000 1.425 3007 F HN 0.286 nan 8.300 nan 0.000 0.544 3008 H N 5.791 124.859 119.070 -0.002 0.000 5.568 3008 H HA -0.051 4.481 4.556 -0.040 0.000 0.131 3008 H C 0.039 175.466 175.328 0.164 0.000 0.461 3008 H CA 0.699 56.775 56.048 0.046 0.000 1.282 3008 H CB -0.310 29.433 29.762 -0.032 0.000 1.413 3008 H HN 0.462 nan 8.280 nan 0.000 1.027 3009 L N 1.258 122.585 121.223 0.173 0.000 2.975 3009 L HA -0.232 4.089 4.340 -0.032 0.000 0.628 3009 L C 0.837 177.965 176.870 0.431 0.000 1.006 3009 L CA 1.321 56.273 54.840 0.187 0.000 1.321 3009 L CB -1.716 40.433 42.059 0.150 0.000 1.705 3009 L HN 0.831 nan 8.230 nan 0.000 0.822 3010 G N 2.157 111.199 108.800 0.403 0.000 2.725 3010 G HA2 0.643 4.584 3.960 -0.032 0.000 0.098 3010 G HA3 0.643 4.584 3.960 -0.032 0.000 0.098 3010 G C -0.957 173.927 174.900 -0.026 0.000 1.188 3010 G CA 0.211 45.499 45.100 0.312 0.000 1.237 3010 G HN 0.477 nan 8.290 nan 0.000 0.596 3011 L N -1.252 119.679 121.223 -0.487 0.000 2.218 3011 L HA 0.916 5.237 4.340 -0.032 0.000 0.243 3011 L C 0.154 176.651 176.870 -0.621 0.000 1.132 3011 L CA -0.988 53.594 54.840 -0.431 0.000 1.052 3011 L CB 0.576 42.515 42.059 -0.200 0.000 1.599 3011 L HN 0.553 nan 8.230 nan 0.000 0.468 3012 T N -2.326 112.040 114.554 -0.314 0.000 2.940 3012 T HA 0.434 4.765 4.350 -0.032 0.000 0.288 3012 T C 0.637 175.255 174.700 -0.137 0.000 1.045 3012 T CA -0.755 61.217 62.100 -0.214 0.000 1.018 3012 T CB 1.867 70.666 68.868 -0.114 0.000 1.151 3012 T HN 0.484 nan 8.240 nan 0.000 0.529 3013 K N 1.030 121.388 120.400 -0.071 0.000 2.057 3013 K HA -0.156 4.145 4.320 -0.032 0.000 0.207 3013 K C 2.000 178.585 176.600 -0.025 0.000 1.049 3013 K CA 1.749 58.021 56.287 -0.025 0.000 0.931 3013 K CB -0.261 32.240 32.500 0.001 0.000 0.714 3013 K HN 0.602 nan 8.250 nan 0.000 0.440 3014 N N 1.262 119.943 118.700 -0.031 0.000 2.289 3014 N HA -0.173 4.548 4.740 -0.032 0.000 0.184 3014 N C 0.898 176.389 175.510 -0.032 0.000 1.016 3014 N CA 1.656 54.690 53.050 -0.026 0.000 0.872 3014 N CB -0.491 37.980 38.487 -0.026 0.000 0.973 3014 N HN 0.148 nan 8.380 nan 0.000 0.433 3015 D N 0.354 120.726 120.400 -0.046 0.000 2.104 3015 D HA -0.066 4.555 4.640 -0.032 0.000 0.194 3015 D C 1.854 178.136 176.300 -0.029 0.000 0.994 3015 D CA 1.001 54.972 54.000 -0.048 0.000 0.830 3015 D CB -0.104 40.654 40.800 -0.071 0.000 0.959 3015 D HN 0.131 nan 8.370 nan 0.000 0.452 3016 L N 0.343 121.553 121.223 -0.021 0.000 2.131 3016 L HA -0.159 4.162 4.340 -0.032 0.000 0.210 3016 L C 0.859 177.726 176.870 -0.006 0.000 1.092 3016 L CA 1.301 56.139 54.840 -0.003 0.000 0.759 3016 L CB -1.094 40.969 42.059 0.006 0.000 0.903 3016 L HN 0.450 nan 8.230 nan 0.000 0.435 3017 Q N -0.379 119.414 119.800 -0.011 0.000 2.457 3017 Q HA -0.247 4.074 4.340 -0.032 0.000 0.283 3017 Q C 0.644 176.640 176.000 -0.007 0.000 1.234 3017 Q CA 0.582 56.379 55.803 -0.010 0.000 0.877 3017 Q CB -2.462 26.269 28.738 -0.011 0.000 1.250 3017 Q HN 0.560 nan 8.270 nan 0.000 0.481 3018 G N -2.068 106.729 108.800 -0.006 0.000 2.132 3018 G HA2 -0.098 3.843 3.960 -0.032 0.000 0.234 3018 G HA3 -0.098 3.843 3.960 -0.032 0.000 0.234 3018 G C 0.332 175.224 174.900 -0.013 0.000 0.989 3018 G CA 0.064 45.159 45.100 -0.008 0.000 0.676 3018 G HN 1.561 nan 8.290 nan 0.000 0.522 3019 A N -0.312 122.500 122.820 -0.014 0.000 2.445 3019 A HA 0.744 5.045 4.320 -0.032 0.000 0.242 3019 A C 1.429 178.987 177.584 -0.045 0.000 1.075 3019 A CA 1.545 53.568 52.037 -0.024 0.000 0.777 3019 A CB 0.430 19.421 19.000 -0.015 0.000 1.013 3019 A HN 1.587 nan 8.150 nan 0.000 0.493 3020 T N -0.510 114.002 114.554 -0.070 0.000 3.029 3020 T HA 0.317 4.648 4.350 -0.032 0.000 0.256 3020 T C 0.209 174.801 174.700 -0.179 0.000 0.914 3020 T CA 0.124 62.161 62.100 -0.105 0.000 0.880 3020 T CB -0.522 68.302 68.868 -0.073 0.000 1.246 3020 T HN 0.504 nan 8.240 nan 0.000 0.523 3021 L N 1.451 122.584 121.223 -0.151 0.000 2.322 3021 L HA 0.883 5.204 4.340 -0.032 0.000 0.269 3021 L C -1.546 175.230 176.870 -0.156 0.000 1.012 3021 L CA -0.865 53.868 54.840 -0.180 0.000 0.815 3021 L CB 1.954 43.953 42.059 -0.099 0.000 1.295 3021 L HN 0.295 nan 8.230 nan 0.000 0.438 3022 A N 4.097 126.828 122.820 -0.149 0.000 2.513 3022 A HA 0.530 4.831 4.320 -0.032 0.000 0.285 3022 A C -1.391 176.217 177.584 0.040 0.000 1.047 3022 A CA -0.377 51.638 52.037 -0.037 0.000 0.864 3022 A CB 0.601 19.592 19.000 -0.015 0.000 1.373 3022 A HN 0.492 nan 8.150 nan 0.000 0.403 3023 I N 2.742 123.339 120.570 0.046 0.000 2.363 3023 I HA 0.275 4.426 4.170 -0.032 0.000 0.292 3023 I C 0.404 176.568 176.117 0.078 0.000 1.075 3023 I CA -0.055 61.277 61.300 0.055 0.000 1.333 3023 I CB 1.401 39.418 38.000 0.029 0.000 1.415 3023 I HN 0.447 nan 8.210 nan 0.000 0.502 3024 V N 7.651 127.626 119.914 0.101 0.000 2.270 3024 V HA 0.417 4.518 4.120 -0.032 0.000 0.263 3024 V C -1.819 174.317 176.094 0.070 0.000 1.066 3024 V CA -1.473 60.888 62.300 0.102 0.000 0.857 3024 V CB -0.026 31.876 31.823 0.132 0.000 1.099 3024 V HN 0.499 nan 8.190 nan 0.000 0.476 3025 P HA 0.096 nan 4.420 nan 0.000 0.210 3025 P C 0.921 178.248 177.300 0.044 0.000 1.141 3025 P CA 2.314 65.435 63.100 0.034 0.000 0.757 3025 P CB 0.380 32.088 31.700 0.012 0.000 0.567 3026 G N -1.995 106.832 108.800 0.044 0.000 4.130 3026 G HA2 0.058 3.999 3.960 -0.032 0.000 0.162 3026 G HA3 0.058 3.999 3.960 -0.032 0.000 0.162 3026 G C -0.644 174.283 174.900 0.044 0.000 1.099 3026 G CA 0.186 45.316 45.100 0.051 0.000 0.889 3026 G HN 0.609 nan 8.290 nan 0.000 0.547 3027 D N 0.025 120.440 120.400 0.025 0.000 2.601 3027 D HA 0.478 5.099 4.640 -0.032 0.000 0.230 3027 D C -2.393 173.908 176.300 0.000 0.000 1.106 3027 D CA -1.648 52.359 54.000 0.011 0.000 0.873 3027 D CB 2.208 43.007 40.800 -0.003 0.000 1.515 3027 D HN -0.089 nan 8.370 nan 0.000 0.468 3028 P HA -0.116 nan 4.420 nan 0.000 0.216 3028 P C 0.699 177.961 177.300 -0.063 0.000 1.150 3028 P CA 1.148 64.250 63.100 0.002 0.000 0.837 3028 P CB 0.304 32.023 31.700 0.031 0.000 0.786 3029 D N -1.297 119.069 120.400 -0.056 0.000 2.183 3029 D HA -0.099 4.522 4.640 -0.032 0.000 0.203 3029 D C 1.887 178.111 176.300 -0.126 0.000 0.969 3029 D CA 0.846 54.794 54.000 -0.087 0.000 0.842 3029 D CB -0.205 40.565 40.800 -0.050 0.000 0.957 3029 D HN 0.164 nan 8.370 nan 0.000 0.484 3030 R N 0.641 121.082 120.500 -0.097 0.000 2.313 3030 R HA 0.022 4.343 4.340 -0.032 0.000 0.199 3030 R C 1.896 178.108 176.300 -0.146 0.000 0.958 3030 R CA -0.020 56.019 56.100 -0.101 0.000 1.047 3030 R CB 0.335 30.602 30.300 -0.054 0.000 0.955 3030 R HN 0.005 nan 8.270 nan 0.000 0.481 3031 V N 1.131 120.925 119.914 -0.200 0.000 2.273 3031 V HA -0.228 3.873 4.120 -0.032 0.000 0.242 3031 V C 2.151 177.921 176.094 -0.540 0.000 1.035 3031 V CA 2.045 64.176 62.300 -0.282 0.000 1.013 3031 V CB -0.442 31.223 31.823 -0.265 0.000 0.652 3031 V HN 0.467 nan 8.190 nan 0.000 0.452 3032 E N 0.505 120.240 120.200 -0.775 0.000 2.209 3032 E HA -0.260 4.071 4.350 -0.032 0.000 0.196 3032 E C 1.872 178.154 176.600 -0.529 0.000 0.993 3032 E CA 1.193 56.966 56.400 -1.044 0.000 0.819 3032 E CB -0.229 28.922 29.700 -0.915 0.000 0.745 3032 E HN 0.380 nan 8.360 nan 0.000 0.477 3033 K N 0.619 120.830 120.400 -0.316 0.000 2.217 3033 K HA 0.073 4.374 4.320 -0.032 0.000 0.202 3033 K C 2.003 178.515 176.600 -0.147 0.000 1.051 3033 K CA 0.715 56.893 56.287 -0.181 0.000 0.952 3033 K CB -0.165 32.261 32.500 -0.123 0.000 0.736 3033 K HN 0.338 nan 8.250 nan 0.000 0.453 3034 I N 0.690 121.160 120.570 -0.167 0.000 2.206 3034 I HA -0.139 4.012 4.170 -0.032 0.000 0.239 3034 I C 1.930 177.992 176.117 -0.093 0.000 1.078 3034 I CA 0.884 62.120 61.300 -0.106 0.000 1.367 3034 I CB -0.261 37.685 38.000 -0.089 0.000 1.078 3034 I HN -0.009 nan 8.210 nan 0.000 0.413 3035 A N 0.572 123.308 122.820 -0.140 0.000 2.248 3035 A HA 0.045 4.346 4.320 -0.032 0.000 0.210 3035 A C 2.280 179.865 177.584 0.001 0.000 1.174 3035 A CA 1.260 53.278 52.037 -0.032 0.000 0.750 3035 A CB -0.613 18.423 19.000 0.060 0.000 0.780 3035 A HN 0.461 nan 8.150 nan 0.000 0.478 3036 A N -0.332 122.446 122.820 -0.070 0.000 1.897 3036 A HA 0.074 4.375 4.320 -0.032 0.000 0.215 3036 A C 1.705 179.292 177.584 0.005 0.000 1.181 3036 A CA 1.286 53.311 52.037 -0.020 0.000 0.620 3036 A CB -0.413 18.554 19.000 -0.054 0.000 0.821 3036 A HN 0.390 nan 8.150 nan 0.000 0.443 3037 L N -0.519 120.697 121.223 -0.011 0.000 2.450 3037 L HA 0.001 4.322 4.340 -0.032 0.000 0.224 3037 L C 1.256 178.133 176.870 0.011 0.000 1.149 3037 L CA 1.121 55.959 54.840 -0.002 0.000 0.816 3037 L CB -1.007 41.046 42.059 -0.010 0.000 0.932 3037 L HN 0.422 nan 8.230 nan 0.000 0.449 3038 M N -1.794 117.821 119.600 0.025 0.000 2.679 3038 M HA 0.263 4.724 4.480 -0.032 0.000 0.287 3038 M C -0.181 176.143 176.300 0.041 0.000 1.202 3038 M CA -0.934 54.385 55.300 0.032 0.000 0.911 3038 M CB 0.672 33.296 32.600 0.039 0.000 1.556 3038 M HN -0.234 nan 8.290 nan 0.000 0.511 3039 D N 1.429 121.851 120.400 0.036 0.000 2.341 3039 D HA 0.126 4.747 4.640 -0.032 0.000 0.245 3039 D C -0.376 175.952 176.300 0.046 0.000 1.106 3039 D CA -0.007 54.014 54.000 0.035 0.000 0.905 3039 D CB 0.511 41.325 40.800 0.023 0.000 1.202 3039 D HN 0.452 nan 8.370 nan 0.000 0.426 3040 K N -0.431 119.996 120.400 0.044 0.000 4.166 3040 K HA -0.164 4.137 4.320 -0.032 0.000 0.276 3040 K C -2.284 174.354 176.600 0.063 0.000 0.808 3040 K CA -0.013 56.300 56.287 0.044 0.000 0.717 3040 K CB -1.575 30.938 32.500 0.022 0.000 1.774 3040 K HN 0.264 nan 8.250 nan 0.000 0.427 3041 P HA 0.079 nan 4.420 nan 0.000 0.271 3041 P C -0.325 177.026 177.300 0.084 0.000 1.233 3041 P CA -0.230 62.997 63.100 0.211 0.000 0.764 3041 P CB 1.231 33.158 31.700 0.378 0.000 0.825 3042 V N 4.911 124.804 119.914 -0.035 0.000 2.495 3042 V HA 0.266 4.367 4.120 -0.032 0.000 0.298 3042 V C 0.625 176.361 176.094 -0.596 0.000 1.031 3042 V CA -0.810 61.324 62.300 -0.276 0.000 0.871 3042 V CB 2.004 33.732 31.823 -0.159 0.000 0.988 3042 V HN 0.467 nan 8.190 nan 0.000 0.432 3043 K N 4.074 123.879 120.400 -0.992 0.000 2.316 3043 K HA 0.364 4.665 4.320 -0.032 0.000 0.289 3043 K C 0.435 176.730 176.600 -0.509 0.000 1.070 3043 K CA -0.302 55.281 56.287 -1.174 0.000 0.928 3043 K CB 0.680 32.529 32.500 -1.085 0.000 1.039 3043 K HN 0.652 nan 8.250 nan 0.000 0.480 3044 L N 3.105 124.131 121.223 -0.328 0.000 2.249 3044 L HA 0.215 4.536 4.340 -0.032 0.000 0.207 3044 L C 0.682 177.464 176.870 -0.147 0.000 1.090 3044 L CA 0.357 55.091 54.840 -0.177 0.000 0.802 3044 L CB 0.097 42.099 42.059 -0.095 0.000 0.947 3044 L HN 0.802 nan 8.230 nan 0.000 0.453 3045 A N -1.436 121.297 122.820 -0.145 0.000 2.452 3045 A HA 0.569 4.870 4.320 -0.032 0.000 0.294 3045 A C -1.253 176.251 177.584 -0.132 0.000 1.010 3045 A CA -0.284 51.653 52.037 -0.166 0.000 0.613 3045 A CB 1.002 19.928 19.000 -0.123 0.000 1.363 3045 A HN -0.193 nan 8.150 nan 0.000 0.463 3046 S N -0.534 115.011 115.700 -0.258 0.000 2.626 3046 S HA 0.689 5.140 4.470 -0.032 0.000 0.275 3046 S C -1.780 172.673 174.600 -0.246 0.000 1.175 3046 S CA -0.250 57.886 58.200 -0.107 0.000 0.982 3046 S CB 0.613 63.794 63.200 -0.032 0.000 1.093 3046 S HN 0.932 nan 8.310 nan 0.000 0.472 3047 H N 2.020 121.159 119.070 0.114 0.000 3.240 3047 H HA 0.631 5.164 4.556 -0.039 0.000 0.326 3047 H C 0.575 175.923 175.328 0.035 0.000 1.015 3047 H CA 0.239 56.339 56.048 0.087 0.000 1.504 3047 H CB 1.432 31.274 29.762 0.133 0.000 1.754 3047 H HN 1.153 nan 8.280 nan 0.000 0.505 3048 R N 1.226 121.765 120.500 0.065 0.000 3.983 3048 R HA -0.257 4.064 4.340 -0.032 0.000 0.410 3048 R C 1.117 177.244 176.300 -0.288 0.000 0.241 3048 R CA 1.665 57.686 56.100 -0.132 0.000 1.310 3048 R CB -1.530 28.654 30.300 -0.195 0.000 1.082 3048 R HN 0.805 nan 8.270 nan 0.000 0.524 3049 E N 0.099 119.937 120.200 -0.604 0.000 2.393 3049 E HA 0.024 4.355 4.350 -0.032 0.000 0.201 3049 E C -0.049 176.308 176.600 -0.405 0.000 1.025 3049 E CA 1.603 57.663 56.400 -0.566 0.000 0.856 3049 E CB -0.232 29.091 29.700 -0.629 0.000 0.771 3049 E HN 0.424 nan 8.360 nan 0.000 0.526 3050 F N 0.388 120.413 119.950 0.125 0.000 2.334 3050 F HA 0.287 4.830 4.527 0.027 0.000 0.365 3050 F C 0.084 175.969 175.800 0.142 0.000 1.124 3050 F CA -0.787 57.298 58.000 0.141 0.000 1.166 3050 F CB 0.786 39.892 39.000 0.177 0.000 1.355 3050 F HN -0.402 nan 8.300 nan 0.000 0.532 3051 T N 2.163 116.888 114.554 0.286 0.000 2.788 3051 T HA 0.415 4.746 4.350 -0.032 0.000 0.296 3051 T C 0.013 174.912 174.700 0.331 0.000 1.009 3051 T CA -0.597 61.664 62.100 0.268 0.000 0.949 3051 T CB 0.709 69.725 68.868 0.247 0.000 0.946 3051 T HN 0.423 nan 8.240 nan 0.000 0.453 3052 T N 3.217 117.957 114.554 0.310 0.000 2.767 3052 T HA 0.503 4.834 4.350 -0.032 0.000 0.284 3052 T C -0.773 174.130 174.700 0.338 0.000 0.973 3052 T CA -0.747 61.528 62.100 0.291 0.000 0.996 3052 T CB 0.784 69.757 68.868 0.174 0.000 0.927 3052 T HN 0.441 nan 8.240 nan 0.000 0.456 3053 W N 1.636 122.957 121.300 0.034 0.000 2.719 3053 W HA 0.670 5.307 4.660 -0.038 0.000 0.352 3053 W C 0.257 176.785 176.519 0.014 0.000 1.085 3053 W CA -1.302 56.055 57.345 0.019 0.000 1.187 3053 W CB 1.378 30.849 29.460 0.017 0.000 1.417 3053 W HN 0.475 nan 8.180 nan 0.000 0.557 3054 R N 1.502 122.111 120.500 0.183 0.000 2.534 3054 R HA 0.820 5.141 4.340 -0.032 0.000 0.301 3054 R C -0.631 175.741 176.300 0.120 0.000 0.961 3054 R CA -0.264 55.897 56.100 0.103 0.000 0.871 3054 R CB 1.315 31.629 30.300 0.023 0.000 1.170 3054 R HN 0.637 nan 8.270 nan 0.000 0.446 3055 A N 2.927 125.806 122.820 0.097 0.000 2.681 3055 A HA 0.616 4.917 4.320 -0.032 0.000 0.278 3055 A C -1.336 176.278 177.584 0.050 0.000 1.272 3055 A CA -0.614 51.476 52.037 0.089 0.000 0.750 3055 A CB 1.586 20.645 19.000 0.099 0.000 1.351 3055 A HN 0.734 nan 8.150 nan 0.000 0.514 3056 E N -1.678 118.547 120.200 0.041 0.000 2.446 3056 E HA 0.677 5.008 4.350 -0.032 0.000 0.276 3056 E C -2.414 174.198 176.600 0.020 0.000 0.969 3056 E CA -0.606 55.809 56.400 0.024 0.000 0.800 3056 E CB 2.222 31.934 29.700 0.020 0.000 1.341 3056 E HN 0.587 nan 8.360 nan 0.000 0.460 3057 L N 2.656 123.886 121.223 0.011 0.000 2.830 3057 L HA 0.237 4.558 4.340 -0.032 0.000 0.259 3057 L C -1.567 175.305 176.870 0.003 0.000 0.943 3057 L CA 0.013 54.857 54.840 0.007 0.000 0.997 3057 L CB 1.453 43.515 42.059 0.005 0.000 1.427 3057 L HN 0.745 nan 8.230 nan 0.000 0.456 3058 D N 4.057 124.459 120.400 0.003 0.000 2.708 3058 D HA -0.212 4.409 4.640 -0.032 0.000 0.236 3058 D C 1.084 177.384 176.300 0.001 0.000 1.146 3058 D CA 1.407 55.407 54.000 0.001 0.000 0.662 3058 D CB -0.887 39.912 40.800 -0.001 0.000 1.059 3058 D HN 1.316 nan 8.370 nan 0.000 0.428 3059 G N -0.668 108.134 108.800 0.003 0.000 2.184 3059 G HA2 -0.373 3.568 3.960 -0.032 0.000 0.264 3059 G HA3 -0.373 3.568 3.960 -0.032 0.000 0.264 3059 G C 0.265 175.165 174.900 0.001 0.000 0.975 3059 G CA 0.903 46.004 45.100 0.002 0.000 0.642 3059 G HN 0.425 nan 8.290 nan 0.000 0.536 3060 K N 1.613 122.014 120.400 0.001 0.000 2.206 3060 K HA 0.549 4.850 4.320 -0.032 0.000 0.264 3060 K C -2.292 174.308 176.600 0.001 0.000 0.967 3060 K CA -2.200 54.086 56.287 -0.002 0.000 0.844 3060 K CB 2.085 34.582 32.500 -0.006 0.000 1.099 3060 K HN 0.029 nan 8.250 nan 0.000 0.441 3061 P HA 0.009 nan 4.420 nan 0.000 0.271 3061 P C -0.738 176.564 177.300 0.003 0.000 1.226 3061 P CA -0.383 62.720 63.100 0.005 0.000 0.765 3061 P CB 0.654 32.355 31.700 0.002 0.000 0.835 3062 V N 2.918 122.843 119.914 0.017 0.000 2.349 3062 V HA 0.349 4.450 4.120 -0.032 0.000 0.284 3062 V C 0.194 176.313 176.094 0.041 0.000 1.014 3062 V CA -1.088 61.221 62.300 0.016 0.000 0.826 3062 V CB 1.160 32.992 31.823 0.014 0.000 1.009 3062 V HN 0.257 nan 8.190 nan 0.000 0.431 3063 I N 4.924 125.514 120.570 0.034 0.000 2.648 3063 I HA 0.236 4.387 4.170 -0.032 0.000 0.284 3063 I C 0.202 176.370 176.117 0.085 0.000 1.153 3063 I CA 0.251 61.592 61.300 0.069 0.000 1.426 3063 I CB 1.459 39.495 38.000 0.059 0.000 1.381 3063 I HN 0.529 nan 8.210 nan 0.000 0.571 3064 V N 6.285 126.274 119.914 0.126 0.000 2.385 3064 V HA 0.250 4.351 4.120 -0.032 0.000 0.277 3064 V C -0.227 175.957 176.094 0.149 0.000 1.012 3064 V CA -0.521 61.846 62.300 0.111 0.000 0.832 3064 V CB 1.678 33.551 31.823 0.083 0.000 1.028 3064 V HN 0.876 nan 8.190 nan 0.000 0.436 3065 C N 4.319 123.707 119.300 0.147 0.000 2.456 3065 C HA 0.781 5.222 4.460 -0.032 0.000 0.325 3065 C C 0.854 175.945 174.990 0.168 0.000 1.217 3065 C CA -0.274 58.853 59.018 0.181 0.000 1.687 3065 C CB 1.656 29.507 27.740 0.184 0.000 2.270 3065 C HN 0.955 nan 8.230 nan 0.000 0.499 3066 S N 3.023 118.845 115.700 0.203 0.000 2.489 3066 S HA 0.287 4.738 4.470 -0.032 0.000 0.277 3066 S C 0.931 175.698 174.600 0.279 0.000 1.230 3066 S CA 0.164 58.475 58.200 0.185 0.000 1.053 3066 S CB 1.325 64.613 63.200 0.146 0.000 0.955 3066 S HN 0.929 nan 8.310 nan 0.000 0.488 3067 T N 1.622 116.296 114.554 0.201 0.000 2.698 3067 T HA 0.432 4.763 4.350 -0.032 0.000 0.260 3067 T C 1.374 176.228 174.700 0.257 0.000 1.044 3067 T CA 0.685 62.918 62.100 0.221 0.000 1.149 3067 T CB -1.259 67.678 68.868 0.116 0.000 0.864 3067 T HN 1.743 nan 8.240 nan 0.000 0.419 3068 G N 1.519 110.401 108.800 0.135 0.000 2.460 3068 G HA2 0.063 4.004 3.960 -0.032 0.000 0.207 3068 G HA3 0.063 4.004 3.960 -0.032 0.000 0.207 3068 G C -1.288 173.648 174.900 0.059 0.000 1.170 3068 G CA -0.352 44.791 45.100 0.072 0.000 1.151 3068 G HN 0.520 nan 8.290 nan 0.000 0.575 3069 I N 2.889 123.489 120.570 0.050 0.000 2.378 3069 I HA 0.612 4.763 4.170 -0.032 0.000 0.291 3069 I C 1.201 177.346 176.117 0.047 0.000 0.992 3069 I CA 0.948 62.273 61.300 0.042 0.000 1.154 3069 I CB -0.028 37.987 38.000 0.025 0.000 1.315 3069 I HN 2.355 nan 8.210 nan 0.000 0.448 3070 G N 4.763 113.591 108.800 0.046 0.000 2.796 3070 G HA2 -0.157 3.784 3.960 -0.032 0.000 0.226 3070 G HA3 -0.157 3.784 3.960 -0.032 0.000 0.226 3070 G C 0.756 175.679 174.900 0.039 0.000 1.381 3070 G CA -0.173 44.952 45.100 0.042 0.000 0.867 3070 G HN 0.976 nan 8.290 nan 0.000 0.552 3071 G N -0.338 108.478 108.800 0.026 0.000 2.484 3071 G HA2 0.227 4.168 3.960 -0.032 0.000 0.218 3071 G HA3 0.227 4.168 3.960 -0.032 0.000 0.218 3071 G C 0.026 174.932 174.900 0.011 0.000 1.130 3071 G CA 1.861 46.970 45.100 0.014 0.000 0.784 3071 G HN 0.650 nan 8.290 nan 0.000 0.543 3072 P HA -0.122 nan 4.420 nan 0.000 0.211 3072 P C 2.482 179.808 177.300 0.043 0.000 1.179 3072 P CA 2.313 65.415 63.100 0.004 0.000 0.910 3072 P CB -0.188 31.520 31.700 0.013 0.000 0.785 3073 S N -1.357 114.407 115.700 0.106 0.000 2.368 3073 S HA -0.163 4.288 4.470 -0.032 0.000 0.225 3073 S C 1.959 176.656 174.600 0.160 0.000 1.030 3073 S CA 2.035 60.374 58.200 0.231 0.000 0.999 3073 S CB -2.123 61.273 63.200 0.327 0.000 0.844 3073 S HN 0.128 nan 8.310 nan 0.000 0.459 3074 T N 3.259 117.871 114.554 0.097 0.000 2.653 3074 T HA -0.180 4.151 4.350 -0.032 0.000 0.268 3074 T C 2.332 176.988 174.700 -0.073 0.000 1.035 3074 T CA 2.064 64.174 62.100 0.018 0.000 1.154 3074 T CB -0.940 67.925 68.868 -0.005 0.000 0.862 3074 T HN 0.791 nan 8.240 nan 0.000 0.441 3075 S N 1.302 116.970 115.700 -0.054 0.000 2.419 3075 S HA -0.051 4.400 4.470 -0.032 0.000 0.233 3075 S C 2.048 176.583 174.600 -0.109 0.000 1.016 3075 S CA 0.892 59.054 58.200 -0.062 0.000 0.974 3075 S CB -0.790 62.467 63.200 0.094 0.000 0.786 3075 S HN 0.543 nan 8.310 nan 0.000 0.492 3076 I N 2.027 122.508 120.570 -0.147 0.000 2.286 3076 I HA -0.032 4.119 4.170 -0.032 0.000 0.245 3076 I C 3.043 178.961 176.117 -0.332 0.000 1.104 3076 I CA 0.827 61.967 61.300 -0.268 0.000 1.397 3076 I CB -0.777 37.027 38.000 -0.328 0.000 1.072 3076 I HN 0.398 nan 8.210 nan 0.000 0.417 3077 A N 1.008 123.623 122.820 -0.341 0.000 1.837 3077 A HA -0.204 4.097 4.320 -0.032 0.000 0.216 3077 A C 2.417 179.896 177.584 -0.175 0.000 1.210 3077 A CA 2.297 54.163 52.037 -0.285 0.000 0.632 3077 A CB -1.264 17.648 19.000 -0.146 0.000 0.843 3077 A HN 0.181 nan 8.150 nan 0.000 0.448 3078 V N 0.398 120.167 119.914 -0.241 0.000 2.317 3078 V HA -0.291 3.810 4.120 -0.032 0.000 0.251 3078 V C 2.636 178.576 176.094 -0.257 0.000 1.065 3078 V CA 2.677 64.716 62.300 -0.435 0.000 1.049 3078 V CB -0.892 30.501 31.823 -0.716 0.000 0.651 3078 V HN 0.773 nan 8.190 nan 0.000 0.450 3079 E N -0.093 119.985 120.200 -0.204 0.000 2.208 3079 E HA -0.152 4.179 4.350 -0.032 0.000 0.193 3079 E C 2.130 178.654 176.600 -0.127 0.000 0.988 3079 E CA 1.024 57.344 56.400 -0.134 0.000 0.828 3079 E CB -0.113 29.522 29.700 -0.110 0.000 0.763 3079 E HN 0.607 nan 8.360 nan 0.000 0.478 3080 E N -0.195 119.905 120.200 -0.167 0.000 2.076 3080 E HA -0.090 4.241 4.350 -0.032 0.000 0.190 3080 E C 1.987 178.643 176.600 0.094 0.000 0.979 3080 E CA 0.428 56.700 56.400 -0.213 0.000 0.807 3080 E CB -0.183 29.364 29.700 -0.255 0.000 0.761 3080 E HN 0.225 nan 8.360 nan 0.000 0.454 3081 L N 1.495 122.804 121.223 0.142 0.000 1.943 3081 L HA -0.197 4.124 4.340 -0.032 0.000 0.215 3081 L C 2.560 179.572 176.870 0.238 0.000 1.074 3081 L CA 2.144 57.131 54.840 0.244 0.000 0.759 3081 L CB -1.485 40.794 42.059 0.366 0.000 0.888 3081 L HN 0.059 nan 8.230 nan 0.000 0.433 3082 A N -1.247 121.757 122.820 0.307 0.000 1.909 3082 A HA -0.406 3.895 4.320 -0.032 0.000 0.221 3082 A C 2.311 179.982 177.584 0.145 0.000 1.223 3082 A CA 2.539 54.734 52.037 0.264 0.000 0.658 3082 A CB -0.927 18.215 19.000 0.238 0.000 0.831 3082 A HN 0.582 nan 8.150 nan 0.000 0.462 3083 Q N -0.876 118.990 119.800 0.109 0.000 2.077 3083 Q HA -0.153 4.168 4.340 -0.032 0.000 0.206 3083 Q C 2.044 178.133 176.000 0.148 0.000 0.989 3083 Q CA 1.856 57.716 55.803 0.094 0.000 0.853 3083 Q CB -0.252 28.504 28.738 0.030 0.000 0.907 3083 Q HN 0.731 nan 8.270 nan 0.000 0.418 3084 L N -2.144 119.207 121.223 0.214 0.000 2.217 3084 L HA -0.028 4.293 4.340 -0.032 0.000 0.211 3084 L C 1.382 178.314 176.870 0.103 0.000 1.107 3084 L CA 0.987 55.936 54.840 0.182 0.000 0.783 3084 L CB 0.104 42.278 42.059 0.192 0.000 0.919 3084 L HN 0.591 nan 8.230 nan 0.000 0.442 3085 G N -1.409 107.449 108.800 0.096 0.000 2.870 3085 G HA2 -0.087 3.854 3.960 -0.032 0.000 0.216 3085 G HA3 -0.087 3.854 3.960 -0.032 0.000 0.216 3085 G C 0.124 175.028 174.900 0.006 0.000 0.973 3085 G CA -0.712 44.417 45.100 0.049 0.000 0.807 3085 G HN -0.022 nan 8.290 nan 0.000 0.573 3086 I N 1.518 122.084 120.570 -0.006 0.000 2.588 3086 I HA 0.487 4.638 4.170 -0.032 0.000 0.283 3086 I C 1.625 177.588 176.117 -0.256 0.000 1.119 3086 I CA 0.983 62.157 61.300 -0.210 0.000 1.419 3086 I CB 0.707 38.447 38.000 -0.435 0.000 1.394 3086 I HN 0.359 nan 8.210 nan 0.000 0.562 3087 R N 3.796 124.112 120.500 -0.306 0.000 2.287 3087 R HA 0.124 4.445 4.340 -0.032 0.000 0.197 3087 R C 0.940 177.082 176.300 -0.262 0.000 0.900 3087 R CA 0.805 56.805 56.100 -0.167 0.000 1.052 3087 R CB -0.086 30.173 30.300 -0.069 0.000 1.117 3087 R HN 0.676 nan 8.270 nan 0.000 0.568 3088 T N 0.238 114.521 114.554 -0.451 0.000 2.809 3088 T HA 0.671 5.002 4.350 -0.032 0.000 0.284 3088 T C -1.451 172.941 174.700 -0.513 0.000 0.992 3088 T CA -0.652 61.253 62.100 -0.325 0.000 0.957 3088 T CB 0.286 69.077 68.868 -0.128 0.000 0.942 3088 T HN 0.174 nan 8.240 nan 0.000 0.439 3089 F N 4.587 124.533 119.950 -0.007 0.000 2.444 3089 F HA 0.664 5.172 4.527 -0.031 0.000 0.342 3089 F C -0.342 175.452 175.800 -0.010 0.000 1.121 3089 F CA -1.191 56.803 58.000 -0.009 0.000 0.997 3089 F CB 1.547 40.535 39.000 -0.020 0.000 1.130 3089 F HN 0.311 nan 8.300 nan 0.000 0.454 3090 L N 4.006 125.314 121.223 0.141 0.000 2.305 3090 L HA 0.547 4.868 4.340 -0.032 0.000 0.284 3090 L C -0.178 176.739 176.870 0.077 0.000 1.013 3090 L CA -0.574 54.315 54.840 0.081 0.000 0.819 3090 L CB 1.429 43.510 42.059 0.036 0.000 1.227 3090 L HN 0.580 nan 8.230 nan 0.000 0.417 3091 R N 3.606 124.140 120.500 0.056 0.000 2.486 3091 R HA 0.832 5.153 4.340 -0.032 0.000 0.286 3091 R C -1.298 175.016 176.300 0.023 0.000 0.999 3091 R CA -0.439 55.685 56.100 0.040 0.000 0.993 3091 R CB 1.291 31.607 30.300 0.025 0.000 1.084 3091 R HN 0.550 nan 8.270 nan 0.000 0.487 3092 I N 1.932 122.514 120.570 0.020 0.000 2.722 3092 I HA 0.759 4.910 4.170 -0.032 0.000 0.292 3092 I C -1.167 174.957 176.117 0.011 0.000 1.267 3092 I CA -0.037 61.270 61.300 0.012 0.000 1.036 3092 I CB 2.161 40.167 38.000 0.010 0.000 1.281 3092 I HN 0.761 nan 8.210 nan 0.000 0.423 3093 G N 3.542 112.347 108.800 0.008 0.000 2.619 3093 G HA2 0.660 4.601 3.960 -0.032 0.000 0.305 3093 G HA3 0.660 4.601 3.960 -0.032 0.000 0.305 3093 G C -1.357 173.548 174.900 0.009 0.000 1.330 3093 G CA -0.043 45.063 45.100 0.010 0.000 0.789 3093 G HN 0.758 nan 8.290 nan 0.000 0.487 3094 T N -2.317 112.244 114.554 0.012 0.000 2.950 3094 T HA 0.822 5.153 4.350 -0.032 0.000 0.288 3094 T C -0.360 174.346 174.700 0.010 0.000 1.035 3094 T CA -0.686 61.421 62.100 0.013 0.000 1.028 3094 T CB 2.153 71.032 68.868 0.018 0.000 1.109 3094 T HN 0.849 nan 8.240 nan 0.000 0.514 3095 T N -0.886 113.671 114.554 0.004 0.000 2.749 3095 T HA 0.640 4.971 4.350 -0.032 0.000 0.310 3095 T C -1.105 173.589 174.700 -0.011 0.000 1.496 3095 T CA -0.492 61.604 62.100 -0.007 0.000 1.006 3095 T CB 1.445 70.291 68.868 -0.037 0.000 1.457 3095 T HN 1.147 nan 8.240 nan 0.000 0.497 3096 G N 1.005 109.793 108.800 -0.021 0.000 2.487 3096 G HA2 0.678 4.619 3.960 -0.032 0.000 0.314 3096 G HA3 0.678 4.619 3.960 -0.032 0.000 0.314 3096 G C -0.330 174.516 174.900 -0.090 0.000 1.267 3096 G CA -0.162 44.920 45.100 -0.030 0.000 0.937 3096 G HN 0.901 nan 8.290 nan 0.000 0.481 3097 A N 1.897 124.651 122.820 -0.111 0.000 2.322 3097 A HA 0.642 4.943 4.320 -0.032 0.000 0.269 3097 A C 1.000 178.482 177.584 -0.170 0.000 1.094 3097 A CA -0.639 51.298 52.037 -0.167 0.000 0.807 3097 A CB 0.491 19.370 19.000 -0.202 0.000 1.047 3097 A HN 0.760 nan 8.150 nan 0.000 0.487 3098 I N -0.740 119.713 120.570 -0.196 0.000 3.941 3098 I HA 0.063 4.214 4.170 -0.032 0.000 0.321 3098 I C 0.229 176.243 176.117 -0.172 0.000 1.284 3098 I CA -0.108 61.096 61.300 -0.159 0.000 1.226 3098 I CB -0.173 37.750 38.000 -0.128 0.000 1.045 3098 I HN 0.396 nan 8.210 nan 0.000 0.420 3099 Q N 2.423 122.070 119.800 -0.254 0.000 2.296 3099 Q HA 0.164 4.485 4.340 -0.032 0.000 0.262 3099 Q C -1.618 174.172 176.000 -0.349 0.000 0.981 3099 Q CA -1.634 53.966 55.803 -0.339 0.000 0.905 3099 Q CB 1.099 29.498 28.738 -0.564 0.000 1.186 3099 Q HN -0.002 nan 8.270 nan 0.000 0.399 3100 P HA -0.222 nan 4.420 nan 0.000 0.216 3100 P C 1.047 178.280 177.300 -0.110 0.000 1.157 3100 P CA 1.675 64.707 63.100 -0.114 0.000 0.880 3100 P CB -0.045 31.640 31.700 -0.024 0.000 0.791 3101 H N -1.439 117.602 119.070 -0.048 0.000 2.545 3101 H HA 0.043 4.580 4.556 -0.031 0.000 0.282 3101 H C 0.649 175.933 175.328 -0.074 0.000 1.020 3101 H CA 0.262 56.291 56.048 -0.031 0.000 1.243 3101 H CB -0.869 28.893 29.762 0.001 0.000 1.377 3101 H HN 0.163 nan 8.280 nan 0.000 0.581 3102 I N 3.609 123.902 120.570 -0.461 0.000 2.311 3102 I HA -0.034 4.117 4.170 -0.032 0.000 0.297 3102 I C 0.135 176.147 176.117 -0.174 0.000 1.131 3102 I CA -0.159 60.883 61.300 -0.430 0.000 1.289 3102 I CB 0.053 37.665 38.000 -0.647 0.000 1.446 3102 I HN 0.173 nan 8.210 nan 0.000 0.524 3103 N N 4.566 123.249 118.700 -0.029 0.000 2.326 3103 N HA 0.169 4.890 4.740 -0.032 0.000 0.239 3103 N C -0.022 175.490 175.510 0.004 0.000 1.301 3103 N CA -0.231 52.825 53.050 0.010 0.000 0.909 3103 N CB 1.185 39.707 38.487 0.060 0.000 1.156 3103 N HN 0.161 nan 8.380 nan 0.000 0.462 3104 V N -0.027 119.896 119.914 0.014 0.000 3.133 3104 V HA 0.246 4.347 4.120 -0.032 0.000 0.305 3104 V C 1.401 177.521 176.094 0.043 0.000 1.084 3104 V CA 0.531 62.843 62.300 0.021 0.000 1.089 3104 V CB 0.786 32.623 31.823 0.023 0.000 1.073 3104 V HN 0.965 nan 8.190 nan 0.000 0.477 3105 G N 1.838 110.671 108.800 0.055 0.000 2.258 3105 G HA2 -0.208 3.733 3.960 -0.032 0.000 0.274 3105 G HA3 -0.208 3.733 3.960 -0.032 0.000 0.274 3105 G C -0.020 174.907 174.900 0.044 0.000 1.021 3105 G CA 0.474 45.631 45.100 0.096 0.000 0.798 3105 G HN 0.714 nan 8.290 nan 0.000 0.507 3106 D N -0.120 120.297 120.400 0.028 0.000 2.440 3106 D HA 0.446 5.067 4.640 -0.032 0.000 0.239 3106 D C 0.416 176.727 176.300 0.018 0.000 1.084 3106 D CA -0.280 53.741 54.000 0.036 0.000 0.843 3106 D CB 1.899 42.773 40.800 0.123 0.000 1.097 3106 D HN 0.102 nan 8.370 nan 0.000 0.531 3107 V N 4.409 124.299 119.914 -0.040 0.000 2.924 3107 V HA 0.324 4.425 4.120 -0.032 0.000 0.305 3107 V C -0.400 175.709 176.094 0.026 0.000 1.073 3107 V CA 0.155 62.434 62.300 -0.035 0.000 1.098 3107 V CB 0.836 32.605 31.823 -0.091 0.000 1.000 3107 V HN 0.401 nan 8.190 nan 0.000 0.484 3108 L N 6.188 127.417 121.223 0.010 0.000 2.410 3108 L HA 0.557 4.878 4.340 -0.032 0.000 0.270 3108 L C -0.824 176.045 176.870 -0.002 0.000 0.983 3108 L CA -0.807 54.048 54.840 0.025 0.000 0.822 3108 L CB 1.982 44.035 42.059 -0.011 0.000 1.285 3108 L HN 0.346 nan 8.230 nan 0.000 0.409 3109 V N 0.973 120.889 119.914 0.004 0.000 2.532 3109 V HA 0.468 4.569 4.120 -0.032 0.000 0.295 3109 V C 0.354 176.439 176.094 -0.014 0.000 1.041 3109 V CA -0.462 61.830 62.300 -0.013 0.000 0.926 3109 V CB 1.989 33.799 31.823 -0.022 0.000 0.992 3109 V HN 0.863 nan 8.190 nan 0.000 0.457 3110 T N -0.687 113.854 114.554 -0.023 0.000 2.821 3110 T HA 0.261 4.592 4.350 -0.032 0.000 0.307 3110 T C 0.876 175.566 174.700 -0.016 0.000 1.034 3110 T CA 0.027 62.111 62.100 -0.027 0.000 0.953 3110 T CB 1.027 69.871 68.868 -0.040 0.000 0.968 3110 T HN 0.757 nan 8.240 nan 0.000 0.462 3111 T N 1.701 116.250 114.554 -0.008 0.000 2.896 3111 T HA 0.448 4.779 4.350 -0.032 0.000 0.263 3111 T C 0.949 175.655 174.700 0.009 0.000 1.050 3111 T CA 0.392 62.496 62.100 0.006 0.000 1.140 3111 T CB -0.057 68.820 68.868 0.016 0.000 0.877 3111 T HN 1.067 nan 8.240 nan 0.000 0.457 3112 A N 0.066 122.883 122.820 -0.005 0.000 2.606 3112 A HA 0.730 5.031 4.320 -0.032 0.000 0.293 3112 A C -0.799 176.766 177.584 -0.032 0.000 1.082 3112 A CA -0.712 51.322 52.037 -0.005 0.000 0.685 3112 A CB 1.804 20.807 19.000 0.004 0.000 1.284 3112 A HN 0.122 nan 8.150 nan 0.000 0.408 3113 S N -0.386 115.294 115.700 -0.033 0.000 2.503 3113 S HA 0.603 5.054 4.470 -0.032 0.000 0.301 3113 S C -0.698 173.852 174.600 -0.083 0.000 1.087 3113 S CA -0.364 57.792 58.200 -0.073 0.000 1.042 3113 S CB 1.358 64.524 63.200 -0.058 0.000 1.043 3113 S HN 0.854 nan 8.310 nan 0.000 0.489 3114 V N 6.614 126.421 119.914 -0.178 0.000 2.488 3114 V HA 0.271 4.372 4.120 -0.032 0.000 0.277 3114 V C 1.510 177.507 176.094 -0.162 0.000 1.046 3114 V CA -0.350 61.808 62.300 -0.237 0.000 0.986 3114 V CB 0.904 32.360 31.823 -0.613 0.000 0.989 3114 V HN 0.849 nan 8.190 nan 0.000 0.475 3115 R N 3.408 123.885 120.500 -0.038 0.000 2.433 3115 R HA -0.062 4.259 4.340 -0.032 0.000 0.183 3115 R C 1.482 177.802 176.300 0.034 0.000 0.879 3115 R CA 1.472 57.590 56.100 0.031 0.000 0.951 3115 R CB -0.617 29.742 30.300 0.098 0.000 0.654 3115 R HN 0.728 nan 8.270 nan 0.000 0.504 3116 L N 0.103 121.395 121.223 0.116 0.000 5.051 3116 L HA -0.273 4.048 4.340 -0.032 0.000 0.432 3116 L C 0.592 177.537 176.870 0.124 0.000 1.055 3116 L CA 1.074 56.009 54.840 0.159 0.000 1.095 3116 L CB -1.762 40.357 42.059 0.100 0.000 1.957 3116 L HN 0.569 nan 8.230 nan 0.000 0.727 3117 D N 0.091 120.550 120.400 0.100 0.000 2.509 3117 D HA 0.549 5.170 4.640 -0.032 0.000 0.275 3117 D C 1.159 177.514 176.300 0.091 0.000 1.189 3117 D CA 0.439 54.488 54.000 0.083 0.000 1.098 3117 D CB 0.884 41.721 40.800 0.062 0.000 1.177 3117 D HN -0.045 nan 8.370 nan 0.000 0.599 3118 G N -1.920 106.922 108.800 0.069 0.000 2.529 3118 G HA2 0.293 4.234 3.960 -0.032 0.000 0.174 3118 G HA3 0.293 4.234 3.960 -0.032 0.000 0.174 3118 G C 1.091 176.019 174.900 0.047 0.000 1.373 3118 G CA 0.704 45.853 45.100 0.082 0.000 0.820 3118 G HN 0.638 nan 8.290 nan 0.000 0.962 3119 A N 1.695 124.474 122.820 -0.069 0.000 2.014 3119 A HA 0.137 4.438 4.320 -0.032 0.000 0.218 3119 A C 2.601 180.187 177.584 0.004 0.000 1.163 3119 A CA 2.265 54.130 52.037 -0.286 0.000 0.652 3119 A CB -0.537 18.345 19.000 -0.196 0.000 0.808 3119 A HN 0.794 nan 8.150 nan 0.000 0.449 3120 S N 0.688 116.483 115.700 0.158 0.000 2.383 3120 S HA -0.149 4.302 4.470 -0.032 0.000 0.229 3120 S C 1.698 176.444 174.600 0.244 0.000 1.030 3120 S CA 1.457 59.831 58.200 0.290 0.000 1.002 3120 S CB -0.890 62.413 63.200 0.170 0.000 0.829 3120 S HN 0.445 nan 8.310 nan 0.000 0.467 3121 L N 1.066 122.397 121.223 0.181 0.000 2.450 3121 L HA -0.117 4.204 4.340 -0.032 0.000 0.225 3121 L C 2.391 179.315 176.870 0.091 0.000 1.145 3121 L CA 1.243 56.169 54.840 0.144 0.000 0.801 3121 L CB -0.834 41.314 42.059 0.148 0.000 0.924 3121 L HN 0.524 nan 8.230 nan 0.000 0.447 3122 H N -2.075 116.873 119.070 -0.203 0.000 2.551 3122 H HA 0.024 4.562 4.556 -0.029 0.000 0.266 3122 H C 1.494 176.409 175.328 -0.688 0.000 0.964 3122 H CA 0.570 56.345 56.048 -0.454 0.000 1.180 3122 H CB 0.409 29.803 29.762 -0.613 0.000 1.408 3122 H HN 0.352 nan 8.280 nan 0.000 0.563 3123 F N 0.140 120.114 119.950 0.040 0.000 2.532 3123 F HA 0.403 4.908 4.527 -0.036 0.000 0.278 3123 F C 1.021 176.741 175.800 -0.134 0.000 0.975 3123 F CA -0.037 57.929 58.000 -0.057 0.000 1.292 3123 F CB 0.670 39.620 39.000 -0.083 0.000 1.112 3123 F HN -0.064 nan 8.300 nan 0.000 0.703 3124 A N -0.221 122.621 122.820 0.037 0.000 2.515 3124 A HA 0.694 4.995 4.320 -0.032 0.000 0.298 3124 A C -2.713 174.877 177.584 0.010 0.000 1.059 3124 A CA -1.675 50.287 52.037 -0.125 0.000 0.698 3124 A CB 0.556 19.250 19.000 -0.511 0.000 1.289 3124 A HN -0.137 nan 8.150 nan 0.000 0.404 3125 P HA 0.096 nan 4.420 nan 0.000 0.270 3125 P C 1.029 178.415 177.300 0.144 0.000 1.227 3125 P CA -0.381 62.775 63.100 0.092 0.000 0.788 3125 P CB 0.497 32.254 31.700 0.095 0.000 0.926 3126 L N 1.372 122.669 121.223 0.123 0.000 2.261 3126 L HA -0.200 4.121 4.340 -0.032 0.000 0.216 3126 L C 1.766 178.724 176.870 0.145 0.000 1.114 3126 L CA 1.955 56.875 54.840 0.134 0.000 0.777 3126 L CB -0.753 41.376 42.059 0.117 0.000 0.910 3126 L HN 0.319 nan 8.230 nan 0.000 0.440 3127 E N -1.093 119.194 120.200 0.146 0.000 2.106 3127 E HA -0.130 4.201 4.350 -0.032 0.000 0.192 3127 E C 0.444 177.139 176.600 0.158 0.000 0.984 3127 E CA 0.495 56.974 56.400 0.132 0.000 0.806 3127 E CB -0.139 29.631 29.700 0.116 0.000 0.750 3127 E HN 0.362 nan 8.360 nan 0.000 0.458 3128 F N 2.673 122.652 119.950 0.049 0.000 2.538 3128 F HA 0.108 4.616 4.527 -0.031 0.000 0.371 3128 F C -1.927 173.900 175.800 0.045 0.000 1.087 3128 F CA -2.718 55.310 58.000 0.045 0.000 1.250 3128 F CB 0.533 39.563 39.000 0.051 0.000 1.110 3128 F HN -0.104 nan 8.300 nan 0.000 0.570 3129 P HA 0.118 nan 4.420 nan 0.000 0.271 3129 P C -1.270 176.130 177.300 0.166 0.000 1.233 3129 P CA -0.254 62.828 63.100 -0.030 0.000 0.764 3129 P CB 0.863 32.466 31.700 -0.162 0.000 0.825 3130 A N 4.359 127.281 122.820 0.170 0.000 2.671 3130 A HA 0.333 4.634 4.320 -0.032 0.000 0.306 3130 A C 0.099 177.735 177.584 0.087 0.000 1.473 3130 A CA -0.349 51.782 52.037 0.156 0.000 1.155 3130 A CB -0.516 18.544 19.000 0.100 0.000 1.123 3130 A HN 0.489 nan 8.150 nan 0.000 0.545 3131 V N 2.818 122.790 119.914 0.097 0.000 2.628 3131 V HA 0.764 4.865 4.120 -0.032 0.000 0.306 3131 V C 0.556 176.686 176.094 0.059 0.000 1.045 3131 V CA -0.243 62.091 62.300 0.057 0.000 0.905 3131 V CB 1.555 33.398 31.823 0.033 0.000 0.997 3131 V HN 1.169 nan 8.190 nan 0.000 0.436 3132 A N 4.580 127.427 122.820 0.044 0.000 2.406 3132 A HA 0.291 4.592 4.320 -0.032 0.000 0.243 3132 A C 0.284 177.908 177.584 0.068 0.000 1.082 3132 A CA -0.056 52.007 52.037 0.043 0.000 0.786 3132 A CB 0.113 19.127 19.000 0.023 0.000 1.029 3132 A HN 0.980 nan 8.150 nan 0.000 0.495 3133 D N -0.164 120.276 120.400 0.067 0.000 2.339 3133 D HA 0.103 4.724 4.640 -0.032 0.000 0.245 3133 D C 0.707 177.072 176.300 0.109 0.000 1.115 3133 D CA -0.191 53.867 54.000 0.097 0.000 0.917 3133 D CB 0.624 41.475 40.800 0.085 0.000 1.192 3133 D HN 0.441 nan 8.370 nan 0.000 0.428 3134 F N 2.316 122.274 119.950 0.013 0.000 2.113 3134 F HA -0.126 4.382 4.527 -0.032 0.000 0.297 3134 F C 2.128 177.931 175.800 0.006 0.000 1.103 3134 F CA 1.358 59.362 58.000 0.007 0.000 1.248 3134 F CB 0.291 39.294 39.000 0.005 0.000 0.999 3134 F HN 0.503 nan 8.300 nan 0.000 0.475 3135 E N -0.374 119.814 120.200 -0.019 0.000 2.006 3135 E HA -0.219 4.112 4.350 -0.032 0.000 0.192 3135 E C 2.239 178.765 176.600 -0.123 0.000 0.993 3135 E CA 1.687 58.023 56.400 -0.106 0.000 0.808 3135 E CB -0.563 29.155 29.700 0.030 0.000 0.764 3135 E HN 0.419 nan 8.360 nan 0.000 0.449 3136 C N 0.856 120.126 119.300 -0.050 0.000 2.398 3136 C HA -0.159 4.282 4.460 -0.032 0.000 0.282 3136 C C 2.673 177.621 174.990 -0.071 0.000 1.275 3136 C CA 1.197 60.190 59.018 -0.041 0.000 1.797 3136 C CB -1.267 26.473 27.740 -0.000 0.000 1.991 3136 C HN 0.500 nan 8.230 nan 0.000 0.505 3137 T N -0.624 113.861 114.554 -0.114 0.000 2.939 3137 T HA -0.116 4.215 4.350 -0.032 0.000 0.254 3137 T C 1.991 176.589 174.700 -0.169 0.000 1.041 3137 T CA 1.805 63.831 62.100 -0.125 0.000 1.142 3137 T CB -0.474 68.326 68.868 -0.112 0.000 0.874 3137 T HN 0.655 nan 8.240 nan 0.000 0.452 3138 T N 1.643 116.029 114.554 -0.279 0.000 2.821 3138 T HA -0.008 4.323 4.350 -0.032 0.000 0.267 3138 T C 2.207 176.815 174.700 -0.153 0.000 1.046 3138 T CA 1.485 63.433 62.100 -0.254 0.000 1.139 3138 T CB -0.519 68.132 68.868 -0.362 0.000 0.871 3138 T HN 0.315 nan 8.240 nan 0.000 0.454 3139 A N 1.590 124.330 122.820 -0.135 0.000 1.883 3139 A HA 0.023 4.324 4.320 -0.032 0.000 0.217 3139 A C 2.427 179.970 177.584 -0.068 0.000 1.186 3139 A CA 1.715 53.702 52.037 -0.084 0.000 0.624 3139 A CB -0.940 18.020 19.000 -0.067 0.000 0.822 3139 A HN 0.596 nan 8.150 nan 0.000 0.444 3140 L N -0.019 121.162 121.223 -0.070 0.000 2.017 3140 L HA -0.191 4.130 4.340 -0.032 0.000 0.208 3140 L C 2.770 179.606 176.870 -0.057 0.000 1.073 3140 L CA 1.897 56.705 54.840 -0.054 0.000 0.745 3140 L CB -1.029 41.001 42.059 -0.048 0.000 0.894 3140 L HN 0.497 nan 8.230 nan 0.000 0.432 3141 V N -2.724 117.147 119.914 -0.070 0.000 2.427 3141 V HA -0.193 3.908 4.120 -0.032 0.000 0.248 3141 V C 1.969 178.026 176.094 -0.062 0.000 1.051 3141 V CA 1.507 63.767 62.300 -0.067 0.000 1.048 3141 V CB -0.740 31.038 31.823 -0.074 0.000 0.666 3141 V HN 0.428 nan 8.190 nan 0.000 0.456 3142 E N 0.696 120.857 120.200 -0.064 0.000 2.338 3142 E HA 0.001 4.331 4.350 -0.032 0.000 0.197 3142 E C 2.177 178.752 176.600 -0.041 0.000 1.007 3142 E CA 1.069 57.438 56.400 -0.052 0.000 0.849 3142 E CB -0.096 29.571 29.700 -0.055 0.000 0.774 3142 E HN 0.791 nan 8.360 nan 0.000 0.506 3143 A N 1.043 123.839 122.820 -0.041 0.000 1.901 3143 A HA 0.212 4.513 4.320 -0.032 0.000 0.210 3143 A C 2.345 179.910 177.584 -0.031 0.000 1.208 3143 A CA 0.816 52.835 52.037 -0.030 0.000 0.644 3143 A CB -0.396 18.588 19.000 -0.026 0.000 0.863 3143 A HN 0.242 nan 8.150 nan 0.000 0.454 3144 A N 0.525 123.319 122.820 -0.043 0.000 1.917 3144 A HA -0.245 4.056 4.320 -0.032 0.000 0.219 3144 A C 2.077 179.628 177.584 -0.055 0.000 1.182 3144 A CA 2.155 54.158 52.037 -0.057 0.000 0.633 3144 A CB -0.532 18.426 19.000 -0.070 0.000 0.819 3144 A HN 0.549 nan 8.150 nan 0.000 0.448 3145 K N -0.771 119.599 120.400 -0.049 0.000 2.057 3145 K HA -0.091 4.210 4.320 -0.032 0.000 0.207 3145 K C 2.335 178.918 176.600 -0.028 0.000 1.049 3145 K CA 1.419 57.681 56.287 -0.042 0.000 0.931 3145 K CB -0.249 32.226 32.500 -0.041 0.000 0.714 3145 K HN 0.413 nan 8.250 nan 0.000 0.440 3146 S N 0.259 115.946 115.700 -0.022 0.000 2.481 3146 S HA -0.016 4.435 4.470 -0.032 0.000 0.231 3146 S C 1.658 176.257 174.600 -0.001 0.000 0.996 3146 S CA 0.576 58.769 58.200 -0.012 0.000 0.942 3146 S CB 0.018 63.211 63.200 -0.012 0.000 0.768 3146 S HN 0.148 nan 8.310 nan 0.000 0.520 3147 I N 0.342 120.913 120.570 0.002 0.000 3.462 3147 I HA 0.288 4.439 4.170 -0.032 0.000 0.290 3147 I C 1.520 177.660 176.117 0.038 0.000 1.236 3147 I CA 0.980 62.297 61.300 0.029 0.000 1.418 3147 I CB 0.389 38.416 38.000 0.045 0.000 1.102 3147 I HN 0.418 nan 8.210 nan 0.000 0.441 3148 G N 0.719 109.521 108.800 0.003 0.000 2.131 3148 G HA2 -0.102 3.839 3.960 -0.032 0.000 0.201 3148 G HA3 -0.102 3.839 3.960 -0.032 0.000 0.201 3148 G C 0.329 175.211 174.900 -0.031 0.000 1.000 3148 G CA -0.097 45.004 45.100 0.002 0.000 0.680 3148 G HN 0.600 nan 8.290 nan 0.000 0.514 3149 A N 0.167 122.929 122.820 -0.097 0.000 2.310 3149 A HA 0.763 5.064 4.320 -0.032 0.000 0.299 3149 A C 0.719 178.219 177.584 -0.140 0.000 1.147 3149 A CA 0.481 52.401 52.037 -0.196 0.000 0.818 3149 A CB 0.575 19.381 19.000 -0.324 0.000 1.096 3149 A HN 0.780 nan 8.150 nan 0.000 0.495 3150 T N 2.491 116.967 114.554 -0.132 0.000 2.750 3150 T HA 0.285 4.616 4.350 -0.032 0.000 0.286 3150 T C 0.581 175.169 174.700 -0.187 0.000 0.911 3150 T CA 0.693 62.699 62.100 -0.157 0.000 1.130 3150 T CB -0.266 68.517 68.868 -0.142 0.000 0.873 3150 T HN 0.777 nan 8.240 nan 0.000 0.536 3151 T N 3.495 117.936 114.554 -0.189 0.000 2.856 3151 T HA 0.263 4.594 4.350 -0.032 0.000 0.292 3151 T C -0.511 174.072 174.700 -0.195 0.000 0.980 3151 T CA -0.647 61.373 62.100 -0.133 0.000 1.091 3151 T CB 0.241 69.054 68.868 -0.091 0.000 0.936 3151 T HN 0.652 nan 8.240 nan 0.000 0.503 3152 H N 3.097 122.152 119.070 -0.025 0.000 2.725 3152 H HA 0.439 4.976 4.556 -0.032 0.000 0.283 3152 H C 0.193 175.514 175.328 -0.013 0.000 1.110 3152 H CA -0.732 55.315 56.048 -0.001 0.000 1.289 3152 H CB 0.786 30.560 29.762 0.019 0.000 1.400 3152 H HN 0.650 nan 8.280 nan 0.000 0.493 3153 V N 1.807 121.760 119.914 0.065 0.000 2.637 3153 V HA 0.813 4.914 4.120 -0.032 0.000 0.296 3153 V C 0.712 176.836 176.094 0.050 0.000 1.046 3153 V CA 0.512 62.831 62.300 0.032 0.000 1.066 3153 V CB 0.754 32.580 31.823 0.005 0.000 0.968 3153 V HN 0.823 nan 8.190 nan 0.000 0.483 3154 G N 2.892 111.707 108.800 0.025 0.000 2.356 3154 G HA2 0.482 4.423 3.960 -0.032 0.000 0.281 3154 G HA3 0.482 4.423 3.960 -0.032 0.000 0.281 3154 G C -1.304 173.590 174.900 -0.011 0.000 1.246 3154 G CA -0.086 45.025 45.100 0.017 0.000 0.889 3154 G HN 1.094 nan 8.290 nan 0.000 0.486 3155 V N -0.046 119.851 119.914 -0.028 0.000 2.769 3155 V HA 0.847 4.948 4.120 -0.032 0.000 0.312 3155 V C -0.020 176.004 176.094 -0.116 0.000 1.058 3155 V CA -0.431 61.835 62.300 -0.057 0.000 0.952 3155 V CB 1.887 33.688 31.823 -0.038 0.000 1.019 3155 V HN 0.878 nan 8.190 nan 0.000 0.445 3156 T N 2.183 116.644 114.554 -0.154 0.000 2.893 3156 T HA 0.632 4.963 4.350 -0.032 0.000 0.293 3156 T C -0.320 174.183 174.700 -0.328 0.000 1.027 3156 T CA -0.306 61.652 62.100 -0.237 0.000 0.988 3156 T CB 1.690 70.451 68.868 -0.178 0.000 1.043 3156 T HN 0.949 nan 8.240 nan 0.000 0.461 3157 A N 2.134 124.644 122.820 -0.518 0.000 2.310 3157 A HA 0.571 4.872 4.320 -0.032 0.000 0.300 3157 A C 0.516 177.892 177.584 -0.347 0.000 1.269 3157 A CA -0.350 51.300 52.037 -0.645 0.000 0.909 3157 A CB 0.095 18.401 19.000 -1.157 0.000 1.144 3157 A HN 0.641 nan 8.150 nan 0.000 0.540 3158 S N 2.849 118.433 115.700 -0.192 0.000 2.475 3158 S HA 0.440 4.891 4.470 -0.032 0.000 0.249 3158 S C 0.027 174.657 174.600 0.050 0.000 1.298 3158 S CA -0.122 58.058 58.200 -0.034 0.000 1.125 3158 S CB -0.388 62.789 63.200 -0.039 0.000 1.054 3158 S HN 1.226 nan 8.310 nan 0.000 0.484 3159 S N 2.993 118.787 115.700 0.157 0.000 2.433 3159 S HA 0.286 4.737 4.470 -0.032 0.000 0.310 3159 S C 0.180 174.866 174.600 0.143 0.000 1.097 3159 S CA -0.750 57.535 58.200 0.142 0.000 1.103 3159 S CB 1.073 64.351 63.200 0.130 0.000 0.992 3159 S HN 0.665 nan 8.310 nan 0.000 0.469 3160 D N 2.977 123.427 120.400 0.082 0.000 2.629 3160 D HA 0.148 4.769 4.640 -0.032 0.000 0.259 3160 D C 0.504 176.811 176.300 0.012 0.000 1.305 3160 D CA 0.328 54.359 54.000 0.053 0.000 0.937 3160 D CB -0.642 40.181 40.800 0.039 0.000 1.055 3160 D HN 0.536 nan 8.370 nan 0.000 0.471 3161 T N -1.491 113.038 114.554 -0.042 0.000 2.589 3161 T HA 0.143 4.474 4.350 -0.032 0.000 0.246 3161 T C -1.018 173.467 174.700 -0.357 0.000 1.637 3161 T CA -0.937 61.095 62.100 -0.113 0.000 1.007 3161 T CB -0.379 68.468 68.868 -0.034 0.000 2.110 3161 T HN 0.082 nan 8.240 nan 0.000 0.407 3162 F N 2.062 121.760 119.950 -0.420 0.000 2.389 3162 F HA 0.537 5.042 4.527 -0.036 0.000 0.337 3162 F C -0.874 174.579 175.800 -0.577 0.000 1.112 3162 F CA -0.470 57.181 58.000 -0.580 0.000 1.192 3162 F CB 0.554 39.378 39.000 -0.294 0.000 1.185 3162 F HN 0.414 nan 8.300 nan 0.000 0.552 3163 Y N 5.016 124.729 120.300 -0.978 0.000 2.676 3163 Y HA 0.315 4.846 4.550 -0.031 0.000 0.338 3163 Y C -2.155 173.400 175.900 -0.575 0.000 1.057 3163 Y CA -3.584 53.961 58.100 -0.925 0.000 1.314 3163 Y CB -0.625 36.951 38.460 -1.472 0.000 1.164 3163 Y HN 0.422 nan 8.280 nan 0.000 0.509 3164 P HA -0.058 nan 4.420 nan 0.000 0.191 3164 P C 0.298 177.706 177.300 0.179 0.000 0.942 3164 P CA 0.874 64.061 63.100 0.146 0.000 1.312 3164 P CB -0.059 31.547 31.700 -0.157 0.000 1.452 3165 G N 1.869 110.835 108.800 0.277 0.000 2.711 3165 G HA2 0.178 4.119 3.960 -0.032 0.000 0.288 3165 G HA3 0.178 4.119 3.960 -0.032 0.000 0.288 3165 G C -1.143 173.906 174.900 0.249 0.000 1.451 3165 G CA -0.352 44.864 45.100 0.194 0.000 1.186 3165 G HN 0.040 nan 8.290 nan 0.000 0.560 3166 Q N 1.943 121.849 119.800 0.177 0.000 2.641 3166 Q HA 0.085 4.406 4.340 -0.032 0.000 0.225 3166 Q C 0.530 176.616 176.000 0.143 0.000 1.309 3166 Q CA 0.171 56.064 55.803 0.150 0.000 0.935 3166 Q CB 0.127 28.923 28.738 0.097 0.000 1.557 3166 Q HN 0.831 nan 8.270 nan 0.000 0.563 3167 E N 1.564 121.877 120.200 0.189 0.000 2.267 3167 E HA 0.347 4.678 4.350 -0.032 0.000 0.258 3167 E C 0.248 176.945 176.600 0.162 0.000 1.074 3167 E CA -0.888 55.606 56.400 0.156 0.000 0.915 3167 E CB 0.842 30.625 29.700 0.139 0.000 1.186 3167 E HN 0.169 nan 8.360 nan 0.000 0.439 3168 R N -0.232 120.353 120.500 0.142 0.000 2.313 3168 R HA 0.031 4.352 4.340 -0.032 0.000 0.199 3168 R C 1.385 177.813 176.300 0.213 0.000 0.958 3168 R CA 0.381 56.565 56.100 0.139 0.000 1.047 3168 R CB -0.656 29.706 30.300 0.104 0.000 0.955 3168 R HN 0.664 nan 8.270 nan 0.000 0.481 3169 Y N 1.047 121.385 120.300 0.062 0.000 2.144 3169 Y HA -0.155 4.376 4.550 -0.032 0.000 0.272 3169 Y C 0.006 175.953 175.900 0.079 0.000 1.092 3169 Y CA 0.684 58.819 58.100 0.058 0.000 1.080 3169 Y CB 0.551 39.036 38.460 0.041 0.000 1.003 3169 Y HN -0.028 nan 8.280 nan 0.000 0.477 3170 D N -1.240 119.316 120.400 0.260 0.000 2.130 3170 D HA 0.112 4.733 4.640 -0.032 0.000 0.134 3170 D C -1.668 174.811 176.300 0.298 0.000 1.051 3170 D CA -0.112 53.986 54.000 0.163 0.000 1.052 3170 D CB 0.833 41.642 40.800 0.016 0.000 3.248 3170 D HN -0.028 nan 8.370 nan 0.000 0.561 3171 T N 2.965 117.644 114.554 0.209 0.000 2.963 3171 T HA 0.156 4.487 4.350 -0.032 0.000 0.343 3171 T C -0.411 174.298 174.700 0.016 0.000 1.146 3171 T CA -0.386 61.754 62.100 0.068 0.000 1.016 3171 T CB 0.068 68.925 68.868 -0.018 0.000 1.046 3171 T HN 0.161 nan 8.240 nan 0.000 0.496 3172 Y N 3.321 123.528 120.300 -0.154 0.000 2.637 3172 Y HA 0.452 4.982 4.550 -0.034 0.000 0.350 3172 Y C 0.349 176.135 175.900 -0.190 0.000 1.069 3172 Y CA -0.518 57.504 58.100 -0.130 0.000 1.397 3172 Y CB -0.089 38.314 38.460 -0.094 0.000 1.163 3172 Y HN 0.526 nan 8.280 nan 0.000 0.527 3173 S N 3.057 118.576 115.700 -0.301 0.000 2.548 3173 S HA 0.680 5.131 4.470 -0.032 0.000 0.276 3173 S C 0.380 174.795 174.600 -0.309 0.000 1.129 3173 S CA -0.024 57.978 58.200 -0.330 0.000 0.931 3173 S CB 1.203 64.263 63.200 -0.233 0.000 1.068 3173 S HN 0.868 nan 8.310 nan 0.000 0.480 3174 G N 2.063 110.685 108.800 -0.296 0.000 2.826 3174 G HA2 0.559 4.500 3.960 -0.032 0.000 0.197 3174 G HA3 0.559 4.500 3.960 -0.032 0.000 0.197 3174 G C 0.158 174.968 174.900 -0.150 0.000 1.072 3174 G CA 0.426 45.398 45.100 -0.214 0.000 0.733 3174 G HN 1.190 nan 8.290 nan 0.000 0.674 3175 R N -0.742 119.662 120.500 -0.161 0.000 2.563 3175 R HA 0.745 5.066 4.340 -0.032 0.000 0.262 3175 R C -2.006 174.215 176.300 -0.131 0.000 1.128 3175 R CA 0.116 56.145 56.100 -0.118 0.000 0.969 3175 R CB 1.123 31.369 30.300 -0.089 0.000 1.251 3175 R HN 0.998 nan 8.270 nan 0.000 0.442 3176 V N 3.416 123.263 119.914 -0.111 0.000 3.049 3176 V HA 0.864 4.965 4.120 -0.032 0.000 0.309 3176 V C 0.823 176.878 176.094 -0.065 0.000 1.148 3176 V CA 0.592 62.824 62.300 -0.113 0.000 0.990 3176 V CB 1.755 33.472 31.823 -0.176 0.000 1.039 3176 V HN 2.516 nan 8.190 nan 0.000 0.430 3177 V N 2.420 122.303 119.914 -0.051 0.000 2.305 3177 V HA -0.201 3.900 4.120 -0.032 0.000 0.142 3177 V C 0.795 176.864 176.094 -0.041 0.000 2.750 3177 V CA 1.799 64.083 62.300 -0.028 0.000 2.087 3177 V CB -1.162 30.678 31.823 0.029 0.000 1.213 3177 V HN 1.426 nan 8.190 nan 0.000 0.465 3178 R N 0.823 121.269 120.500 -0.091 0.000 2.450 3178 R HA 0.300 4.621 4.340 -0.032 0.000 0.149 3178 R C 1.002 177.272 176.300 -0.049 0.000 1.895 3178 R CA 1.289 57.317 56.100 -0.119 0.000 1.488 3178 R CB -0.484 29.633 30.300 -0.305 0.000 1.316 3178 R HN 1.161 nan 8.270 nan 0.000 0.474 3179 H N -0.694 118.421 119.070 0.074 0.000 2.340 3179 H HA 0.469 5.007 4.556 -0.031 0.000 0.233 3179 H C -0.934 174.407 175.328 0.021 0.000 1.435 3179 H CA -0.398 55.667 56.048 0.029 0.000 1.389 3179 H CB -0.274 29.469 29.762 -0.031 0.000 1.491 3179 H HN 0.079 nan 8.280 nan 0.000 0.518 3180 F N 1.917 121.915 119.950 0.081 0.000 2.686 3180 F HA 0.355 4.864 4.527 -0.030 0.000 0.311 3180 F C -0.339 175.520 175.800 0.099 0.000 1.128 3180 F CA -0.792 57.272 58.000 0.106 0.000 0.946 3180 F CB 2.209 41.274 39.000 0.107 0.000 1.336 3180 F HN 0.382 nan 8.300 nan 0.000 0.457 3181 K N -0.354 120.474 120.400 0.713 0.000 1.223 3181 K HA 0.040 4.341 4.320 -0.032 0.000 0.086 3181 K C 0.151 176.976 176.600 0.375 0.000 2.287 3181 K CA 0.277 56.792 56.287 0.381 0.000 0.941 3181 K CB -0.887 31.746 32.500 0.222 0.000 2.528 3181 K HN 0.690 nan 8.250 nan 0.000 0.317 3182 G N 1.211 110.333 108.800 0.536 0.000 3.197 3182 G HA2 0.284 4.225 3.960 -0.032 0.000 0.257 3182 G HA3 0.284 4.225 3.960 -0.032 0.000 0.257 3182 G C 0.142 175.263 174.900 0.368 0.000 0.835 3182 G CA 0.169 45.446 45.100 0.296 0.000 2.001 3182 G HN 0.236 nan 8.290 nan 0.000 0.625 3183 S N 0.056 115.982 115.700 0.377 0.000 2.728 3183 S HA 0.166 4.617 4.470 -0.032 0.000 0.257 3183 S C 1.597 176.411 174.600 0.357 0.000 1.060 3183 S CA -0.354 58.181 58.200 0.559 0.000 1.126 3183 S CB 0.194 63.634 63.200 0.400 0.000 1.099 3183 S HN 0.447 nan 8.310 nan 0.000 0.617 3184 M N 2.041 121.767 119.600 0.209 0.000 2.264 3184 M HA 0.106 4.567 4.480 -0.032 0.000 0.198 3184 M C 1.914 178.279 176.300 0.109 0.000 1.131 3184 M CA 0.910 56.289 55.300 0.132 0.000 1.680 3184 M CB -0.663 31.995 32.600 0.096 0.000 1.012 3184 M HN 0.092 nan 8.290 nan 0.000 0.815 3185 E N 0.514 120.752 120.200 0.063 0.000 2.515 3185 E HA -0.172 4.159 4.350 -0.032 0.000 0.201 3185 E C 1.378 177.995 176.600 0.029 0.000 1.071 3185 E CA 1.224 57.649 56.400 0.042 0.000 0.880 3185 E CB -0.446 29.269 29.700 0.025 0.000 0.828 3185 E HN 0.619 nan 8.360 nan 0.000 0.540 3186 E N 0.937 121.145 120.200 0.012 0.000 1.998 3186 E HA -0.192 4.139 4.350 -0.032 0.000 0.196 3186 E C 1.287 177.840 176.600 -0.078 0.000 1.003 3186 E CA 1.684 58.026 56.400 -0.097 0.000 0.829 3186 E CB -0.507 29.068 29.700 -0.208 0.000 0.777 3186 E HN 0.496 nan 8.360 nan 0.000 0.460 3187 W N 0.766 122.101 121.300 0.058 0.000 2.468 3187 W HA -0.047 4.595 4.660 -0.030 0.000 0.262 3187 W C 2.535 179.030 176.519 -0.040 0.000 1.241 3187 W CA 0.706 58.056 57.345 0.008 0.000 1.232 3187 W CB 0.096 29.547 29.460 -0.015 0.000 1.124 3187 W HN 0.373 nan 8.180 nan 0.000 0.597 3188 Q N 0.037 119.937 119.800 0.168 0.000 2.269 3188 Q HA -0.035 4.286 4.340 -0.032 0.000 0.201 3188 Q C 2.228 178.260 176.000 0.054 0.000 0.946 3188 Q CA 1.113 56.959 55.803 0.071 0.000 0.877 3188 Q CB -0.069 28.693 28.738 0.041 0.000 0.963 3188 Q HN 0.218 nan 8.270 nan 0.000 0.472 3189 A N 0.251 123.099 122.820 0.046 0.000 2.016 3189 A HA 0.005 4.306 4.320 -0.032 0.000 0.217 3189 A C 1.645 179.251 177.584 0.037 0.000 1.162 3189 A CA 0.534 52.587 52.037 0.027 0.000 0.662 3189 A CB -0.136 18.865 19.000 0.001 0.000 0.812 3189 A HN 0.369 nan 8.150 nan 0.000 0.450 3190 M N -0.294 119.343 119.600 0.062 0.000 2.581 3190 M HA 0.194 4.655 4.480 -0.032 0.000 0.224 3190 M C 1.040 177.399 176.300 0.099 0.000 1.171 3190 M CA 0.474 55.827 55.300 0.087 0.000 0.993 3190 M CB -0.068 32.621 32.600 0.147 0.000 1.685 3190 M HN 0.483 nan 8.290 nan 0.000 0.479 3191 G N 1.848 110.694 108.800 0.077 0.000 2.371 3191 G HA2 -0.194 3.747 3.960 -0.032 0.000 0.299 3191 G HA3 -0.194 3.747 3.960 -0.032 0.000 0.299 3191 G C -0.243 174.681 174.900 0.039 0.000 1.014 3191 G CA -0.251 44.887 45.100 0.064 0.000 1.097 3191 G HN 0.361 nan 8.290 nan 0.000 0.512 3192 V N 0.942 120.867 119.914 0.018 0.000 2.539 3192 V HA 0.477 4.578 4.120 -0.032 0.000 0.292 3192 V C 1.531 177.538 176.094 -0.144 0.000 1.045 3192 V CA -0.061 62.202 62.300 -0.062 0.000 0.945 3192 V CB 1.737 33.513 31.823 -0.078 0.000 0.993 3192 V HN 0.471 nan 8.190 nan 0.000 0.464 3193 M N 2.968 122.460 119.600 -0.178 0.000 2.095 3193 M HA 0.070 4.531 4.480 -0.032 0.000 0.257 3193 M C 0.759 176.899 176.300 -0.268 0.000 1.089 3193 M CA 1.735 56.910 55.300 -0.208 0.000 1.138 3193 M CB 0.046 32.554 32.600 -0.154 0.000 1.303 3193 M HN 0.958 nan 8.290 nan 0.000 0.422 3194 N N -2.631 115.884 118.700 -0.308 0.000 3.038 3194 N HA 0.314 5.035 4.740 -0.032 0.000 0.307 3194 N C -1.637 173.539 175.510 -0.556 0.000 1.441 3194 N CA -0.886 51.958 53.050 -0.343 0.000 0.772 3194 N CB 0.837 39.198 38.487 -0.210 0.000 1.651 3194 N HN 0.034 nan 8.380 nan 0.000 0.593 3195 Y N -0.293 119.779 120.300 -0.381 0.000 2.345 3195 Y HA 0.359 4.890 4.550 -0.032 0.000 0.331 3195 Y C 0.025 175.705 175.900 -0.366 0.000 0.959 3195 Y CA -0.643 57.124 58.100 -0.556 0.000 1.204 3195 Y CB 1.247 39.003 38.460 -1.172 0.000 1.135 3195 Y HN 0.468 nan 8.280 nan 0.000 0.477 3196 E N 2.280 122.436 120.200 -0.073 0.000 2.601 3196 E HA 0.352 4.683 4.350 -0.032 0.000 0.250 3196 E C -0.058 176.608 176.600 0.110 0.000 1.099 3196 E CA -0.322 56.081 56.400 0.004 0.000 0.968 3196 E CB 1.714 31.395 29.700 -0.032 0.000 1.290 3196 E HN 0.795 nan 8.360 nan 0.000 0.505 3197 M N -0.401 119.252 119.600 0.089 0.000 1.968 3197 M HA 0.053 4.514 4.480 -0.032 0.000 0.349 3197 M C 0.068 176.402 176.300 0.056 0.000 0.870 3197 M CA 0.346 55.709 55.300 0.105 0.000 1.157 3197 M CB 0.592 33.263 32.600 0.119 0.000 2.210 3197 M HN 0.242 nan 8.290 nan 0.000 0.760 3198 E N -0.734 119.486 120.200 0.034 0.000 2.514 3198 E HA 0.147 4.478 4.350 -0.032 0.000 0.215 3198 E C 1.610 178.205 176.600 -0.008 0.000 0.946 3198 E CA 0.765 57.174 56.400 0.014 0.000 1.038 3198 E CB 0.478 30.188 29.700 0.017 0.000 1.069 3198 E HN 0.472 nan 8.360 nan 0.000 0.503 3199 S N 1.022 116.715 115.700 -0.011 0.000 2.345 3199 S HA -0.086 4.365 4.470 -0.032 0.000 0.220 3199 S C 2.329 176.913 174.600 -0.026 0.000 1.031 3199 S CA 0.796 58.980 58.200 -0.026 0.000 0.996 3199 S CB -0.561 62.618 63.200 -0.035 0.000 0.882 3199 S HN 0.235 nan 8.310 nan 0.000 0.445 3200 A N 2.124 124.934 122.820 -0.017 0.000 1.958 3200 A HA -0.127 4.174 4.320 -0.032 0.000 0.221 3200 A C 2.397 179.986 177.584 0.007 0.000 1.178 3200 A CA 2.400 54.436 52.037 -0.001 0.000 0.642 3200 A CB -1.738 17.268 19.000 0.010 0.000 0.816 3200 A HN 0.644 nan 8.150 nan 0.000 0.453 3201 T N -0.063 114.490 114.554 -0.002 0.000 2.770 3201 T HA -0.065 4.266 4.350 -0.032 0.000 0.263 3201 T C 1.887 176.514 174.700 -0.122 0.000 1.039 3201 T CA 1.311 63.401 62.100 -0.016 0.000 1.142 3201 T CB -0.532 68.333 68.868 -0.005 0.000 0.868 3201 T HN 0.461 nan 8.240 nan 0.000 0.435 3202 L N 1.510 122.664 121.223 -0.116 0.000 1.970 3202 L HA -0.031 4.290 4.340 -0.032 0.000 0.212 3202 L C 2.262 179.036 176.870 -0.160 0.000 1.071 3202 L CA 1.717 56.454 54.840 -0.171 0.000 0.751 3202 L CB -0.946 41.047 42.059 -0.110 0.000 0.889 3202 L HN 0.186 nan 8.230 nan 0.000 0.432 3203 L N -0.426 120.749 121.223 -0.079 0.000 1.997 3203 L HA -0.261 4.060 4.340 -0.032 0.000 0.216 3203 L C 2.470 179.320 176.870 -0.033 0.000 1.074 3203 L CA 2.250 57.069 54.840 -0.035 0.000 0.763 3203 L CB -1.582 40.478 42.059 0.002 0.000 0.890 3203 L HN 0.419 nan 8.230 nan 0.000 0.434 3204 T N -0.813 113.718 114.554 -0.038 0.000 2.915 3204 T HA -0.155 4.176 4.350 -0.032 0.000 0.269 3204 T C 1.782 176.358 174.700 -0.206 0.000 1.071 3204 T CA 0.956 63.039 62.100 -0.028 0.000 1.132 3204 T CB -0.117 68.781 68.868 0.050 0.000 0.878 3204 T HN 0.113 nan 8.240 nan 0.000 0.479 3205 M N 0.569 119.898 119.600 -0.452 0.000 2.419 3205 M HA 0.177 4.638 4.480 -0.032 0.000 0.264 3205 M C 1.788 177.827 176.300 -0.435 0.000 1.082 3205 M CA 0.312 55.096 55.300 -0.860 0.000 1.119 3205 M CB -1.200 30.655 32.600 -1.241 0.000 1.398 3205 M HN 0.268 nan 8.290 nan 0.000 0.453 3206 C N -0.797 118.348 119.300 -0.260 0.000 2.568 3206 C HA 0.310 4.751 4.460 -0.032 0.000 0.284 3206 C C 2.683 177.666 174.990 -0.011 0.000 1.338 3206 C CA 0.547 59.497 59.018 -0.114 0.000 1.724 3206 C CB -1.232 26.469 27.740 -0.065 0.000 2.131 3206 C HN 0.610 nan 8.230 nan 0.000 0.513 3207 A N 0.726 123.570 122.820 0.040 0.000 2.139 3207 A HA -0.127 4.174 4.320 -0.032 0.000 0.221 3207 A C 1.630 179.325 177.584 0.186 0.000 1.159 3207 A CA 1.684 53.817 52.037 0.160 0.000 0.662 3207 A CB -0.533 18.640 19.000 0.288 0.000 0.796 3207 A HN 0.588 nan 8.150 nan 0.000 0.463 3208 S N 0.691 116.402 115.700 0.018 0.000 2.849 3208 S HA 0.327 4.778 4.470 -0.032 0.000 0.244 3208 S C -0.353 174.244 174.600 -0.004 0.000 1.297 3208 S CA -0.279 57.882 58.200 -0.066 0.000 1.241 3208 S CB -0.380 62.679 63.200 -0.233 0.000 0.958 3208 S HN 0.543 nan 8.310 nan 0.000 0.489 3209 Q N -0.178 119.653 119.800 0.052 0.000 2.344 3209 Q HA -0.117 4.204 4.340 -0.032 0.000 0.269 3209 Q C 0.375 176.403 176.000 0.046 0.000 1.142 3209 Q CA 0.569 56.404 55.803 0.052 0.000 0.604 3209 Q CB -1.391 27.375 28.738 0.047 0.000 0.724 3209 Q HN 1.034 nan 8.270 nan 0.000 0.319 3210 G N 1.179 110.016 108.800 0.062 0.000 2.151 3210 G HA2 -0.202 3.739 3.960 -0.032 0.000 0.156 3210 G HA3 -0.202 3.739 3.960 -0.032 0.000 0.156 3210 G C 0.120 175.083 174.900 0.105 0.000 1.017 3210 G CA 0.170 45.315 45.100 0.076 0.000 0.686 3210 G HN 0.509 nan 8.290 nan 0.000 0.503 3211 L N 0.533 121.810 121.223 0.091 0.000 2.064 3211 L HA 0.399 4.720 4.340 -0.032 0.000 0.210 3211 L C 1.481 178.434 176.870 0.138 0.000 0.881 3211 L CA 2.153 57.054 54.840 0.102 0.000 1.719 3211 L CB -0.446 41.669 42.059 0.093 0.000 1.490 3211 L HN 0.727 nan 8.230 nan 0.000 0.622 3212 R N -0.846 119.721 120.500 0.111 0.000 2.650 3212 R HA -0.037 4.284 4.340 -0.032 0.000 0.315 3212 R C -0.898 175.495 176.300 0.156 0.000 0.986 3212 R CA 0.919 57.079 56.100 0.100 0.000 0.744 3212 R CB -2.781 27.556 30.300 0.062 0.000 2.072 3212 R HN 0.842 nan 8.270 nan 0.000 0.477 3213 A N 0.774 123.664 122.820 0.117 0.000 2.466 3213 A HA 0.758 5.059 4.320 -0.032 0.000 0.284 3213 A C 0.115 177.736 177.584 0.062 0.000 1.049 3213 A CA 0.158 52.265 52.037 0.116 0.000 0.760 3213 A CB 2.048 21.092 19.000 0.073 0.000 1.274 3213 A HN 0.704 nan 8.150 nan 0.000 0.412 3214 G N 0.782 109.613 108.800 0.052 0.000 2.569 3214 G HA2 0.702 4.643 3.960 -0.032 0.000 0.300 3214 G HA3 0.702 4.643 3.960 -0.032 0.000 0.300 3214 G C -0.938 173.973 174.900 0.018 0.000 1.269 3214 G CA -0.572 44.541 45.100 0.021 0.000 0.959 3214 G HN 0.777 nan 8.290 nan 0.000 0.478 3215 M N 1.212 120.813 119.600 0.002 0.000 2.433 3215 M HA 0.602 5.063 4.480 -0.032 0.000 0.290 3215 M C -1.914 174.379 176.300 -0.011 0.000 1.173 3215 M CA -0.915 54.384 55.300 -0.002 0.000 0.905 3215 M CB 2.418 35.014 32.600 -0.008 0.000 1.692 3215 M HN 0.550 nan 8.290 nan 0.000 0.462 3216 V N 3.530 123.439 119.914 -0.009 0.000 2.760 3216 V HA 0.973 5.074 4.120 -0.032 0.000 0.309 3216 V C -1.493 174.595 176.094 -0.011 0.000 1.077 3216 V CA -0.174 62.118 62.300 -0.013 0.000 0.910 3216 V CB 1.886 33.701 31.823 -0.014 0.000 1.008 3216 V HN 1.004 nan 8.190 nan 0.000 0.424 3217 A N 4.129 126.940 122.820 -0.015 0.000 2.413 3217 A HA 0.954 5.255 4.320 -0.032 0.000 0.307 3217 A C -0.035 177.544 177.584 -0.010 0.000 1.087 3217 A CA -0.232 51.797 52.037 -0.012 0.000 0.750 3217 A CB 1.925 20.911 19.000 -0.023 0.000 1.296 3217 A HN 1.623 nan 8.150 nan 0.000 0.423 3218 G N 0.169 108.970 108.800 0.001 0.000 2.370 3218 G HA2 0.512 4.453 3.960 -0.032 0.000 0.317 3218 G HA3 0.512 4.453 3.960 -0.032 0.000 0.317 3218 G C -0.653 174.253 174.900 0.010 0.000 1.162 3218 G CA -0.304 44.803 45.100 0.011 0.000 0.922 3218 G HN 0.736 nan 8.290 nan 0.000 0.454 3219 V N 4.250 124.167 119.914 0.004 0.000 2.415 3219 V HA 0.062 4.163 4.120 -0.032 0.000 0.267 3219 V C 1.393 177.497 176.094 0.017 0.000 1.042 3219 V CA 0.200 62.499 62.300 -0.002 0.000 1.000 3219 V CB 0.440 32.250 31.823 -0.020 0.000 1.015 3219 V HN 0.772 nan 8.190 nan 0.000 0.478 3220 I N 3.830 124.410 120.570 0.017 0.000 3.708 3220 I HA 0.313 4.464 4.170 -0.032 0.000 0.302 3220 I C 0.321 176.454 176.117 0.026 0.000 1.255 3220 I CA 0.304 61.620 61.300 0.026 0.000 1.362 3220 I CB 0.500 38.517 38.000 0.028 0.000 1.100 3220 I HN 0.367 nan 8.210 nan 0.000 0.434 3221 V N -0.062 119.865 119.914 0.021 0.000 3.167 3221 V HA 0.572 4.673 4.120 -0.032 0.000 0.310 3221 V C -1.167 174.925 176.094 -0.004 0.000 1.207 3221 V CA -0.789 61.526 62.300 0.025 0.000 1.059 3221 V CB 1.613 33.472 31.823 0.062 0.000 1.079 3221 V HN 0.299 nan 8.190 nan 0.000 0.446 3222 N N 0.610 119.306 118.700 -0.006 0.000 2.629 3222 N HA 0.282 5.003 4.740 -0.032 0.000 0.277 3222 N C 0.626 176.119 175.510 -0.029 0.000 1.188 3222 N CA -0.536 52.489 53.050 -0.040 0.000 0.835 3222 N CB 1.764 40.224 38.487 -0.044 0.000 1.420 3222 N HN 0.648 nan 8.380 nan 0.000 0.542 3223 R N 0.519 120.984 120.500 -0.058 0.000 2.303 3223 R HA -0.033 4.288 4.340 -0.032 0.000 0.225 3223 R C 0.233 176.509 176.300 -0.039 0.000 1.114 3223 R CA 1.062 57.123 56.100 -0.066 0.000 1.007 3223 R CB -0.528 29.667 30.300 -0.175 0.000 0.861 3223 R HN 0.562 nan 8.270 nan 0.000 0.471 3224 T N -1.124 113.406 114.554 -0.040 0.000 3.326 3224 T HA 0.392 4.723 4.350 -0.032 0.000 0.274 3224 T C -0.354 174.339 174.700 -0.011 0.000 1.608 3224 T CA -0.690 61.395 62.100 -0.024 0.000 1.433 3224 T CB 0.354 69.201 68.868 -0.036 0.000 1.034 3224 T HN 0.085 nan 8.240 nan 0.000 0.694 3225 Q N 1.330 121.131 119.800 0.003 0.000 2.898 3225 Q HA 0.111 4.432 4.340 -0.032 0.000 0.228 3225 Q C -0.177 175.835 176.000 0.020 0.000 1.012 3225 Q CA -0.466 55.343 55.803 0.010 0.000 0.972 3225 Q CB 0.522 29.263 28.738 0.005 0.000 2.038 3225 Q HN 0.394 nan 8.270 nan 0.000 0.497 3226 Q N 1.180 120.993 119.800 0.023 0.000 2.394 3226 Q HA 0.291 4.612 4.340 -0.032 0.000 0.218 3226 Q C -0.382 175.632 176.000 0.023 0.000 0.907 3226 Q CA 0.016 55.836 55.803 0.027 0.000 0.919 3226 Q CB 0.305 29.059 28.738 0.027 0.000 1.051 3226 Q HN 0.543 nan 8.270 nan 0.000 0.538 3227 E N 1.878 122.090 120.200 0.019 0.000 2.562 3227 E HA 0.119 4.450 4.350 -0.032 0.000 0.241 3227 E C -0.283 176.328 176.600 0.018 0.000 1.136 3227 E CA 0.723 57.133 56.400 0.017 0.000 0.952 3227 E CB 0.100 29.810 29.700 0.016 0.000 0.975 3227 E HN 0.429 nan 8.360 nan 0.000 0.494 3228 I N 2.248 122.829 120.570 0.018 0.000 2.592 3228 I HA 0.115 4.266 4.170 -0.032 0.000 0.311 3228 I C -2.345 173.781 176.117 0.015 0.000 2.025 3228 I CA -1.322 59.988 61.300 0.017 0.000 0.928 3228 I CB 1.800 39.813 38.000 0.022 0.000 1.500 3228 I HN 0.328 nan 8.210 nan 0.000 0.662 3229 P HA 0.398 nan 4.420 nan 0.000 0.302 3229 P C -1.390 175.916 177.300 0.010 0.000 1.307 3229 P CA -0.227 62.880 63.100 0.012 0.000 0.754 3229 P CB 0.674 32.379 31.700 0.008 0.000 1.298 3230 N N -2.157 116.549 118.700 0.009 0.000 2.946 3230 N HA 0.386 5.107 4.740 -0.032 0.000 0.213 3230 N C 0.422 175.934 175.510 0.003 0.000 1.440 3230 N CA 0.501 53.555 53.050 0.007 0.000 0.745 3230 N CB 0.319 38.812 38.487 0.009 0.000 1.471 3230 N HN 0.559 nan 8.380 nan 0.000 0.569 3231 A N 1.235 124.055 122.820 0.001 0.000 2.349 3231 A HA -0.357 3.944 4.320 -0.032 0.000 0.298 3231 A C 1.552 179.134 177.584 -0.004 0.000 4.354 3231 A CA 2.260 54.296 52.037 -0.003 0.000 1.012 3231 A CB -0.787 18.210 19.000 -0.005 0.000 0.485 3231 A HN 0.601 nan 8.150 nan 0.000 0.412 3232 E N -0.257 119.938 120.200 -0.008 0.000 2.478 3232 E HA -0.003 4.328 4.350 -0.032 0.000 0.194 3232 E C 2.079 178.670 176.600 -0.014 0.000 1.045 3232 E CA 1.073 57.465 56.400 -0.013 0.000 0.868 3232 E CB -0.518 29.170 29.700 -0.020 0.000 0.885 3232 E HN 0.966 nan 8.360 nan 0.000 0.505 3233 T N -0.691 113.860 114.554 -0.006 0.000 2.737 3233 T HA -0.212 4.119 4.350 -0.032 0.000 0.269 3233 T C 1.810 176.517 174.700 0.011 0.000 1.040 3233 T CA 1.094 63.194 62.100 0.001 0.000 1.142 3233 T CB -0.101 68.775 68.868 0.013 0.000 0.861 3233 T HN -0.045 nan 8.240 nan 0.000 0.456 3234 M N 1.095 120.701 119.600 0.011 0.000 2.175 3234 M HA 0.246 4.707 4.480 -0.032 0.000 0.264 3234 M C 2.251 178.556 176.300 0.009 0.000 1.063 3234 M CA 0.958 56.267 55.300 0.016 0.000 1.119 3234 M CB -0.965 31.642 32.600 0.013 0.000 1.377 3234 M HN 0.147 nan 8.290 nan 0.000 0.415 3235 K N 0.062 120.460 120.400 -0.003 0.000 2.217 3235 K HA -0.090 4.211 4.320 -0.032 0.000 0.202 3235 K C 1.871 178.458 176.600 -0.023 0.000 1.051 3235 K CA 1.162 57.441 56.287 -0.013 0.000 0.952 3235 K CB 0.084 32.573 32.500 -0.018 0.000 0.736 3235 K HN 0.266 nan 8.250 nan 0.000 0.453 3236 Q N -0.427 119.354 119.800 -0.032 0.000 2.269 3236 Q HA 0.054 4.375 4.340 -0.032 0.000 0.201 3236 Q C 1.559 177.525 176.000 -0.056 0.000 0.946 3236 Q CA 1.217 56.973 55.803 -0.079 0.000 0.877 3236 Q CB 0.163 28.836 28.738 -0.108 0.000 0.963 3236 Q HN 0.181 nan 8.270 nan 0.000 0.472 3237 T N -0.155 114.421 114.554 0.038 0.000 2.896 3237 T HA -0.082 4.249 4.350 -0.032 0.000 0.263 3237 T C 1.414 176.168 174.700 0.091 0.000 1.050 3237 T CA 1.040 63.219 62.100 0.133 0.000 1.140 3237 T CB -0.024 68.908 68.868 0.106 0.000 0.877 3237 T HN 0.418 nan 8.240 nan 0.000 0.457 3238 E N 0.872 121.094 120.200 0.038 0.000 2.118 3238 E HA -0.130 4.201 4.350 -0.032 0.000 0.195 3238 E C 2.059 178.669 176.600 0.018 0.000 0.992 3238 E CA 1.247 57.658 56.400 0.020 0.000 0.804 3238 E CB 0.007 29.707 29.700 0.000 0.000 0.741 3238 E HN 0.340 nan 8.360 nan 0.000 0.458 3239 S N -0.823 114.879 115.700 0.004 0.000 2.395 3239 S HA -0.085 4.366 4.470 -0.032 0.000 0.225 3239 S C 1.544 176.164 174.600 0.034 0.000 1.027 3239 S CA 0.734 58.928 58.200 -0.010 0.000 0.965 3239 S CB -0.354 62.813 63.200 -0.055 0.000 0.812 3239 S HN 0.426 nan 8.310 nan 0.000 0.482 3240 H N 1.225 120.290 119.070 -0.009 0.000 2.254 3240 H HA -0.128 4.409 4.556 -0.032 0.000 0.294 3240 H C 2.400 177.723 175.328 -0.009 0.000 1.071 3240 H CA 1.418 57.462 56.048 -0.007 0.000 1.228 3240 H CB -0.183 29.577 29.762 -0.003 0.000 1.358 3240 H HN 0.430 nan 8.280 nan 0.000 0.495 3241 A N 0.074 122.980 122.820 0.143 0.000 2.019 3241 A HA -0.110 4.191 4.320 -0.032 0.000 0.219 3241 A C 2.526 180.129 177.584 0.033 0.000 1.164 3241 A CA 1.384 53.454 52.037 0.054 0.000 0.644 3241 A CB -0.480 18.540 19.000 0.034 0.000 0.805 3241 A HN 0.272 nan 8.150 nan 0.000 0.449 3242 V N -0.050 119.883 119.914 0.031 0.000 2.548 3242 V HA -0.177 3.924 4.120 -0.032 0.000 0.249 3242 V C 2.495 178.595 176.094 0.010 0.000 1.055 3242 V CA 2.004 64.310 62.300 0.010 0.000 1.065 3242 V CB -0.485 31.335 31.823 -0.004 0.000 0.681 3242 V HN 0.517 nan 8.190 nan 0.000 0.462 3243 K N 0.159 120.573 120.400 0.022 0.000 2.062 3243 K HA -0.045 4.256 4.320 -0.032 0.000 0.205 3243 K C 2.106 178.715 176.600 0.015 0.000 1.051 3243 K CA 1.335 57.633 56.287 0.018 0.000 0.941 3243 K CB -0.220 32.297 32.500 0.028 0.000 0.719 3243 K HN 0.410 nan 8.250 nan 0.000 0.440 3244 I N 1.083 121.666 120.570 0.021 0.000 2.194 3244 I HA -0.304 3.847 4.170 -0.032 0.000 0.246 3244 I C 2.213 178.329 176.117 -0.002 0.000 1.093 3244 I CA 1.126 62.429 61.300 0.005 0.000 1.355 3244 I CB -0.313 37.685 38.000 -0.003 0.000 1.046 3244 I HN -0.076 nan 8.210 nan 0.000 0.413 3245 V N 0.055 119.970 119.914 0.001 0.000 2.323 3245 V HA -0.176 3.925 4.120 -0.032 0.000 0.244 3245 V C 2.421 178.514 176.094 -0.002 0.000 1.041 3245 V CA 1.340 63.639 62.300 -0.001 0.000 1.025 3245 V CB -0.644 31.181 31.823 0.002 0.000 0.656 3245 V HN 0.228 nan 8.190 nan 0.000 0.451 3246 V N -0.101 119.812 119.914 -0.001 0.000 2.295 3246 V HA -0.221 3.880 4.120 -0.032 0.000 0.246 3246 V C 2.609 178.701 176.094 -0.003 0.000 1.049 3246 V CA 1.997 64.296 62.300 -0.002 0.000 1.024 3246 V CB -0.727 31.095 31.823 -0.002 0.000 0.648 3246 V HN 0.462 nan 8.190 nan 0.000 0.447 3247 E N 0.511 120.709 120.200 -0.003 0.000 2.051 3247 E HA -0.138 4.193 4.350 -0.032 0.000 0.192 3247 E C 2.273 178.867 176.600 -0.010 0.000 0.991 3247 E CA 1.586 57.983 56.400 -0.005 0.000 0.799 3247 E CB -0.792 28.907 29.700 -0.003 0.000 0.748 3247 E HN 0.547 nan 8.360 nan 0.000 0.449 3248 A N 1.037 123.849 122.820 -0.013 0.000 1.851 3248 A HA -0.175 4.126 4.320 -0.032 0.000 0.216 3248 A C 2.438 180.011 177.584 -0.019 0.000 1.195 3248 A CA 2.539 54.564 52.037 -0.020 0.000 0.622 3248 A CB -1.243 17.744 19.000 -0.022 0.000 0.831 3248 A HN 0.302 nan 8.150 nan 0.000 0.444 3249 A N 0.768 123.579 122.820 -0.014 0.000 1.971 3249 A HA -0.314 3.987 4.320 -0.032 0.000 0.222 3249 A C 2.229 179.803 177.584 -0.016 0.000 1.182 3249 A CA 2.556 54.583 52.037 -0.015 0.000 0.649 3249 A CB -0.768 18.226 19.000 -0.011 0.000 0.818 3249 A HN 0.783 nan 8.150 nan 0.000 0.458 3250 R N -0.595 119.898 120.500 -0.012 0.000 2.083 3250 R HA -0.144 4.177 4.340 -0.032 0.000 0.237 3250 R C 2.098 178.390 176.300 -0.013 0.000 1.137 3250 R CA 1.619 57.712 56.100 -0.011 0.000 0.951 3250 R CB -0.556 29.739 30.300 -0.007 0.000 0.851 3250 R HN 0.478 nan 8.270 nan 0.000 0.434 3251 R N 0.709 121.200 120.500 -0.016 0.000 2.159 3251 R HA -0.041 4.280 4.340 -0.032 0.000 0.237 3251 R C 2.280 178.569 176.300 -0.018 0.000 1.131 3251 R CA 1.565 57.655 56.100 -0.017 0.000 0.982 3251 R CB -0.353 29.933 30.300 -0.023 0.000 0.868 3251 R HN 0.334 nan 8.270 nan 0.000 0.453 3252 L N 0.518 121.728 121.223 -0.021 0.000 2.062 3252 L HA 0.002 4.323 4.340 -0.032 0.000 0.202 3252 L C 0.881 177.738 176.870 -0.022 0.000 1.079 3252 L CA 0.080 54.907 54.840 -0.022 0.000 0.755 3252 L CB -0.878 41.165 42.059 -0.027 0.000 0.913 3252 L HN 0.053 nan 8.230 nan 0.000 0.445 3253 L N 0.000 121.207 121.223 -0.027 0.000 2.949 3253 L HA 0.000 4.321 4.340 -0.032 0.000 0.249 3253 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 3253 L CB 0.000 42.039 42.059 -0.034 0.000 0.961 3253 L HN 0.000 nan 8.230 nan 0.000 0.502