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 3lif_1_B DATA FIRST_RESID 46 DATA SEQUENCE KIALAQSETE XRNLSHSLAE HATHTFQGAD VVLDDIVSFX KWRPHPSPVF DATA SEQUENCE NERLRALADN LPQLSDVAIL DADGQLTYAS VKPVPALDNS DRSYFRYHRA DATA SEQUENCE NDDHTLLITG PIQSRTSGVW VFVVSRRLET TDGKFFGVVV ATIESEYFST DATA SEQUENCE FYKTFDLGPG GSISLLHSDG RLLIQWPSLQ TGRDXANXVL FQKALPRSPD DATA SEQUENCE GYYLTVSPFD GLTKYLAYRR VSRYPLVVTV ARTEDSVLSG W 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 46 K HA 0.000 nan 4.320 nan 0.000 0.191 46 K C 0.000 176.599 176.600 -0.002 0.000 0.988 46 K CA 0.000 56.295 56.287 0.013 0.000 0.838 46 K CB 0.000 32.513 32.500 0.022 0.000 1.064 47 I N -0.542 120.028 120.570 0.000 0.000 2.953 47 I HA 0.016 4.187 4.170 0.002 0.000 0.271 47 I C 1.202 177.310 176.117 -0.014 0.000 1.286 47 I CA 1.964 63.260 61.300 -0.006 0.000 1.449 47 I CB -0.691 37.309 38.000 -0.001 0.000 1.086 47 I HN 0.049 nan 8.210 nan 0.000 0.483 48 A N 0.222 123.031 122.820 -0.018 0.000 2.644 48 A HA 0.383 4.704 4.320 0.002 0.000 0.193 48 A C 1.773 179.329 177.584 -0.046 0.000 1.464 48 A CA -0.284 51.737 52.037 -0.027 0.000 1.095 48 A CB -0.277 18.714 19.000 -0.015 0.000 1.405 48 A HN 0.293 nan 8.150 nan 0.000 0.558 49 L N -0.053 121.139 121.223 -0.053 0.000 2.291 49 L HA -0.021 4.320 4.340 0.002 0.000 0.214 49 L C 2.810 179.603 176.870 -0.128 0.000 1.120 49 L CA 1.024 55.803 54.840 -0.102 0.000 0.799 49 L CB -0.285 41.718 42.059 -0.094 0.000 0.925 49 L HN 0.427 nan 8.230 nan 0.000 0.446 50 A N -0.641 122.124 122.820 -0.091 0.000 1.972 50 A HA -0.245 4.076 4.320 0.002 0.000 0.219 50 A C 2.301 179.809 177.584 -0.126 0.000 1.169 50 A CA 1.567 53.543 52.037 -0.102 0.000 0.635 50 A CB -0.333 18.628 19.000 -0.065 0.000 0.810 50 A HN 0.454 nan 8.150 nan 0.000 0.446 51 Q N -1.011 118.727 119.800 -0.103 0.000 2.250 51 Q HA -0.029 4.312 4.340 0.002 0.000 0.200 51 Q C 2.259 178.194 176.000 -0.109 0.000 0.941 51 Q CA 1.025 56.771 55.803 -0.094 0.000 0.872 51 Q CB 0.028 28.729 28.738 -0.062 0.000 0.965 51 Q HN 0.602 nan 8.270 nan 0.000 0.480 52 S N 1.114 116.745 115.700 -0.115 0.000 2.354 52 S HA -0.240 4.231 4.470 0.002 0.000 0.219 52 S C 1.695 176.179 174.600 -0.194 0.000 1.035 52 S CA 1.794 59.922 58.200 -0.119 0.000 1.037 52 S CB -0.295 62.834 63.200 -0.118 0.000 0.956 52 S HN 0.504 nan 8.310 nan 0.000 0.428 53 E N -0.005 120.006 120.200 -0.315 0.000 2.086 53 E HA -0.237 4.114 4.350 0.002 0.000 0.205 53 E C 1.855 178.168 176.600 -0.478 0.000 1.027 53 E CA 2.047 58.040 56.400 -0.678 0.000 0.830 53 E CB -0.379 28.817 29.700 -0.839 0.000 0.751 53 E HN 0.490 nan 8.360 nan 0.000 0.456 54 T N 0.946 115.321 114.554 -0.299 0.000 2.746 54 T HA -0.126 4.226 4.350 0.002 0.000 0.267 54 T C 0.564 175.176 174.700 -0.148 0.000 1.039 54 T CA 1.268 63.245 62.100 -0.205 0.000 1.142 54 T CB -0.261 68.520 68.868 -0.146 0.000 0.866 54 T HN 0.323 nan 8.240 nan 0.000 0.444 58 N N 1.138 119.808 118.700 -0.050 0.000 2.305 58 N HA -0.004 4.737 4.740 0.002 0.000 0.179 58 N C 1.595 177.126 175.510 0.034 0.000 1.019 58 N CA 0.596 53.639 53.050 -0.011 0.000 0.869 58 N CB 0.441 38.906 38.487 -0.037 0.000 1.000 58 N HN -0.004 nan 8.380 nan 0.000 0.431 59 L N 1.660 122.866 121.223 -0.028 0.000 2.012 59 L HA -0.190 4.151 4.340 0.002 0.000 0.210 59 L C 2.730 179.556 176.870 -0.073 0.000 1.073 59 L CA 1.847 56.632 54.840 -0.092 0.000 0.748 59 L CB -0.789 41.147 42.059 -0.206 0.000 0.891 59 L HN 0.245 nan 8.230 nan 0.000 0.431 60 S N -1.654 114.014 115.700 -0.053 0.000 2.380 60 S HA -0.392 4.079 4.470 0.002 0.000 0.229 60 S C 2.085 176.698 174.600 0.022 0.000 1.043 60 S CA 1.872 60.053 58.200 -0.033 0.000 1.038 60 S CB -0.787 62.400 63.200 -0.022 0.000 0.872 60 S HN 0.698 nan 8.310 nan 0.000 0.456 61 H N 1.484 120.544 119.070 -0.016 0.000 2.290 61 H HA -0.024 4.533 4.556 0.002 0.000 0.298 61 H C 2.346 177.719 175.328 0.074 0.000 1.087 61 H CA 2.378 58.440 56.048 0.024 0.000 1.291 61 H CB -0.580 29.189 29.762 0.012 0.000 1.369 61 H HN 0.552 nan 8.280 nan 0.000 0.492 62 S N 0.294 116.078 115.700 0.140 0.000 2.383 62 S HA -0.158 4.313 4.470 0.002 0.000 0.229 62 S C 2.335 177.065 174.600 0.218 0.000 1.030 62 S CA 1.426 59.729 58.200 0.171 0.000 1.002 62 S CB -0.400 62.943 63.200 0.238 0.000 0.829 62 S HN 0.336 nan 8.310 nan 0.000 0.467 63 L N 1.328 122.645 121.223 0.157 0.000 2.056 63 L HA -0.075 4.266 4.340 0.002 0.000 0.207 63 L C 2.918 179.956 176.870 0.279 0.000 1.078 63 L CA 1.126 56.121 54.840 0.258 0.000 0.749 63 L CB -0.806 41.274 42.059 0.036 0.000 0.901 63 L HN 0.355 nan 8.230 nan 0.000 0.433 64 A N -0.093 122.801 122.820 0.125 0.000 1.902 64 A HA -0.244 4.077 4.320 0.002 0.000 0.217 64 A C 2.217 179.891 177.584 0.150 0.000 1.181 64 A CA 1.861 53.961 52.037 0.105 0.000 0.623 64 A CB -0.455 18.539 19.000 -0.009 0.000 0.818 64 A HN 0.420 nan 8.150 nan 0.000 0.443 65 E N -1.512 118.737 120.200 0.082 0.000 2.106 65 E HA -0.194 4.157 4.350 0.002 0.000 0.192 65 E C 2.029 178.768 176.600 0.233 0.000 0.984 65 E CA 0.888 57.364 56.400 0.127 0.000 0.806 65 E CB -0.257 29.449 29.700 0.010 0.000 0.750 65 E HN 0.800 nan 8.360 nan 0.000 0.458 66 H N 0.162 119.323 119.070 0.152 0.000 2.387 66 H HA -0.103 4.454 4.556 0.002 0.000 0.299 66 H C 1.787 177.282 175.328 0.278 0.000 1.099 66 H CA 1.701 57.823 56.048 0.123 0.000 1.315 66 H CB 0.107 29.946 29.762 0.127 0.000 1.380 66 H HN 0.204 nan 8.280 nan 0.000 0.513 67 A N 0.138 123.266 122.820 0.514 0.000 1.873 67 A HA -0.120 4.201 4.320 0.002 0.000 0.215 67 A C 2.708 180.562 177.584 0.450 0.000 1.186 67 A CA 1.827 54.223 52.037 0.598 0.000 0.616 67 A CB -1.109 18.184 19.000 0.489 0.000 0.823 67 A HN 0.503 nan 8.150 nan 0.000 0.442 68 T N -0.763 114.014 114.554 0.372 0.000 2.635 68 T HA -0.181 4.170 4.350 0.002 0.000 0.267 68 T C 1.796 176.691 174.700 0.325 0.000 1.040 68 T CA 1.731 64.070 62.100 0.398 0.000 1.156 68 T CB -0.529 68.554 68.868 0.359 0.000 0.863 68 T HN 0.637 nan 8.240 nan 0.000 0.430 69 H N 0.271 119.412 119.070 0.119 0.000 2.353 69 H HA -0.056 4.501 4.556 0.002 0.000 0.300 69 H C 2.619 177.911 175.328 -0.059 0.000 1.090 69 H CA 1.616 57.683 56.048 0.031 0.000 1.327 69 H CB -0.293 29.457 29.762 -0.019 0.000 1.383 69 H HN 0.319 nan 8.280 nan 0.000 0.508 70 T N 0.961 115.508 114.554 -0.011 0.000 2.720 70 T HA -0.168 4.183 4.350 0.002 0.000 0.268 70 T C 1.754 176.316 174.700 -0.231 0.000 1.037 70 T CA 1.321 63.308 62.100 -0.188 0.000 1.144 70 T CB -0.435 68.304 68.868 -0.216 0.000 0.864 70 T HN 0.165 nan 8.240 nan 0.000 0.444 71 F N 0.992 120.831 119.950 -0.185 0.000 2.259 71 F HA 0.028 4.556 4.527 0.002 0.000 0.298 71 F C 2.665 178.223 175.800 -0.405 0.000 1.088 71 F CA 0.618 58.341 58.000 -0.462 0.000 1.358 71 F CB -0.477 37.905 39.000 -1.029 0.000 1.040 71 F HN 0.047 nan 8.300 nan 0.000 0.505 72 Q N 0.494 120.273 119.800 -0.035 0.000 2.077 72 Q HA -0.160 4.181 4.340 0.002 0.000 0.206 72 Q C 2.522 178.522 176.000 0.001 0.000 0.989 72 Q CA 2.163 58.029 55.803 0.105 0.000 0.853 72 Q CB -0.989 27.783 28.738 0.057 0.000 0.907 72 Q HN 0.391 nan 8.270 nan 0.000 0.418 73 G N -0.377 108.377 108.800 -0.077 0.000 2.476 73 G HA2 -0.296 3.665 3.960 0.002 0.000 0.218 73 G HA3 -0.296 3.665 3.960 0.002 0.000 0.218 73 G C 1.420 176.251 174.900 -0.115 0.000 1.164 73 G CA 1.205 46.238 45.100 -0.111 0.000 0.768 73 G HN 0.539 nan 8.290 nan 0.000 0.560 74 A N 0.230 122.954 122.820 -0.161 0.000 1.929 74 A HA 0.028 4.349 4.320 0.002 0.000 0.216 74 A C 2.101 179.667 177.584 -0.030 0.000 1.176 74 A CA 1.846 53.804 52.037 -0.131 0.000 0.628 74 A CB -0.435 18.445 19.000 -0.201 0.000 0.816 74 A HN 0.288 nan 8.150 nan 0.000 0.444 75 D N -0.185 120.232 120.400 0.028 0.000 2.133 75 D HA -0.142 4.499 4.640 0.002 0.000 0.195 75 D C 1.959 178.304 176.300 0.075 0.000 0.997 75 D CA 1.565 55.634 54.000 0.114 0.000 0.840 75 D CB -0.148 40.786 40.800 0.224 0.000 0.947 75 D HN 0.152 nan 8.370 nan 0.000 0.452 76 V N -0.236 119.705 119.914 0.045 0.000 2.323 76 V HA -0.182 3.939 4.120 0.002 0.000 0.244 76 V C 2.667 178.773 176.094 0.020 0.000 1.041 76 V CA 0.989 63.310 62.300 0.034 0.000 1.025 76 V CB -0.091 31.743 31.823 0.020 0.000 0.656 76 V HN 0.055 nan 8.190 nan 0.000 0.451 77 V N -0.026 119.884 119.914 -0.007 0.000 2.287 77 V HA -0.281 3.840 4.120 0.002 0.000 0.248 77 V C 2.308 178.401 176.094 -0.002 0.000 1.053 77 V CA 2.136 64.425 62.300 -0.018 0.000 1.027 77 V CB -0.496 31.294 31.823 -0.055 0.000 0.646 77 V HN 0.435 nan 8.190 nan 0.000 0.447 78 L N -0.083 121.143 121.223 0.004 0.000 2.141 78 L HA -0.159 4.182 4.340 0.002 0.000 0.209 78 L C 2.346 179.237 176.870 0.035 0.000 1.094 78 L CA 2.089 56.939 54.840 0.018 0.000 0.763 78 L CB -0.821 41.255 42.059 0.027 0.000 0.908 78 L HN 0.470 nan 8.230 nan 0.000 0.437 79 D N 0.222 120.649 120.400 0.044 0.000 2.144 79 D HA -0.214 4.427 4.640 0.002 0.000 0.199 79 D C 1.639 177.978 176.300 0.064 0.000 0.984 79 D CA 1.213 55.243 54.000 0.050 0.000 0.834 79 D CB 0.196 41.033 40.800 0.062 0.000 0.955 79 D HN 0.187 nan 8.370 nan 0.000 0.465 80 D N 0.017 120.458 120.400 0.067 0.000 2.097 80 D HA -0.147 4.494 4.640 0.002 0.000 0.195 80 D C 2.270 178.653 176.300 0.138 0.000 0.989 80 D CA 0.740 54.799 54.000 0.097 0.000 0.827 80 D CB -0.384 40.464 40.800 0.079 0.000 0.966 80 D HN 0.377 nan 8.370 nan 0.000 0.456 81 I N 0.705 121.335 120.570 0.100 0.000 2.194 81 I HA -0.273 3.898 4.170 0.002 0.000 0.246 81 I C 2.489 178.689 176.117 0.139 0.000 1.093 81 I CA 0.724 62.096 61.300 0.121 0.000 1.355 81 I CB -0.262 37.781 38.000 0.072 0.000 1.046 81 I HN -0.108 nan 8.210 nan 0.000 0.413 82 V N -0.221 119.741 119.914 0.080 0.000 2.332 82 V HA -0.338 3.783 4.120 0.002 0.000 0.248 82 V C 2.570 178.698 176.094 0.056 0.000 1.055 82 V CA 2.303 64.623 62.300 0.034 0.000 1.038 82 V CB -0.658 31.146 31.823 -0.031 0.000 0.651 82 V HN 0.484 nan 8.190 nan 0.000 0.450 83 S N -1.254 114.514 115.700 0.114 0.000 2.343 83 S HA -0.114 4.357 4.470 0.002 0.000 0.219 83 S C 1.015 175.774 174.600 0.264 0.000 1.033 83 S CA 0.748 59.060 58.200 0.187 0.000 1.014 83 S CB -0.358 62.972 63.200 0.216 0.000 0.915 83 S HN 0.458 nan 8.310 nan 0.000 0.435 87 W N 2.703 123.857 121.300 -0.243 0.000 2.824 87 W HA 0.424 5.084 4.660 0.002 0.000 0.435 87 W C 0.207 176.518 176.519 -0.347 0.000 0.765 87 W CA -0.266 56.923 57.345 -0.260 0.000 2.346 87 W CB 0.992 30.311 29.460 -0.235 0.000 1.275 87 W HN 0.005 nan 8.180 nan 0.000 0.831 88 R N -0.697 119.683 120.500 -0.199 0.000 2.585 88 R HA -0.010 4.331 4.340 0.002 0.000 0.085 88 R C -2.114 174.077 176.300 -0.182 0.000 0.570 88 R CA -0.427 55.526 56.100 -0.245 0.000 0.785 88 R CB -0.988 28.974 30.300 -0.565 0.000 0.922 88 R HN -0.025 nan 8.270 nan 0.000 0.617 89 P HA -0.186 nan 4.420 nan 0.000 0.224 89 P C -0.206 176.869 177.300 -0.375 0.000 1.154 89 P CA 1.754 64.656 63.100 -0.329 0.000 0.868 89 P CB 0.030 31.522 31.700 -0.346 0.000 0.782 90 H N -3.092 116.046 119.070 0.114 0.000 2.380 90 H HA 0.275 4.832 4.556 0.002 0.000 0.231 90 H C -2.267 173.147 175.328 0.143 0.000 1.415 90 H CA -2.136 54.029 56.048 0.196 0.000 1.433 90 H CB -0.408 29.460 29.762 0.177 0.000 1.544 90 H HN 0.073 nan 8.280 nan 0.000 0.503 91 P HA -0.074 nan 4.420 nan 0.000 0.264 91 P C 0.529 177.979 177.300 0.250 0.000 1.179 91 P CA 0.282 63.403 63.100 0.035 0.000 0.763 91 P CB 0.788 32.229 31.700 -0.432 0.000 0.806 92 S N 3.413 119.236 115.700 0.205 0.000 2.592 92 S HA 0.050 4.521 4.470 0.002 0.000 0.256 92 S C -1.435 173.354 174.600 0.315 0.000 1.369 92 S CA -0.679 57.655 58.200 0.223 0.000 0.984 92 S CB -0.885 62.409 63.200 0.156 0.000 0.919 92 S HN 0.288 nan 8.310 nan 0.000 0.576 93 P HA -0.086 nan 4.420 nan 0.000 0.222 93 P C 1.600 179.032 177.300 0.219 0.000 1.142 93 P CA 1.013 64.259 63.100 0.243 0.000 0.788 93 P CB -0.566 31.220 31.700 0.143 0.000 0.767 94 V N -3.251 116.779 119.914 0.192 0.000 2.469 94 V HA -0.265 3.856 4.120 0.002 0.000 0.251 94 V C 2.102 178.303 176.094 0.179 0.000 1.064 94 V CA 1.539 63.931 62.300 0.154 0.000 1.066 94 V CB -1.982 29.923 31.823 0.136 0.000 0.667 94 V HN -0.000 nan 8.190 nan 0.000 0.461 95 F N 2.983 122.958 119.950 0.040 0.000 2.192 95 F HA -0.169 4.359 4.527 0.002 0.000 0.301 95 F C 2.256 178.034 175.800 -0.037 0.000 1.079 95 F CA 1.716 59.673 58.000 -0.071 0.000 1.303 95 F CB -0.707 38.165 39.000 -0.214 0.000 1.024 95 F HN 0.214 nan 8.300 nan 0.000 0.494 96 N N 0.315 119.053 118.700 0.063 0.000 2.223 96 N HA -0.167 4.574 4.740 0.002 0.000 0.185 96 N C 1.746 177.197 175.510 -0.098 0.000 1.016 96 N CA 1.308 54.336 53.050 -0.036 0.000 0.863 96 N CB -0.371 38.166 38.487 0.084 0.000 0.983 96 N HN 0.387 nan 8.380 nan 0.000 0.429 97 E N 0.992 121.167 120.200 -0.042 0.000 2.107 97 E HA -0.055 4.296 4.350 0.002 0.000 0.191 97 E C 1.958 178.502 176.600 -0.094 0.000 0.982 97 E CA 0.249 56.621 56.400 -0.047 0.000 0.809 97 E CB -0.122 29.578 29.700 -0.000 0.000 0.756 97 E HN 0.316 nan 8.360 nan 0.000 0.459 98 R N 0.619 121.049 120.500 -0.117 0.000 2.105 98 R HA -0.104 4.237 4.340 0.002 0.000 0.239 98 R C 2.455 178.601 176.300 -0.256 0.000 1.135 98 R CA 0.902 56.911 56.100 -0.151 0.000 0.967 98 R CB -0.212 30.038 30.300 -0.084 0.000 0.861 98 R HN 0.157 nan 8.270 nan 0.000 0.442 99 L N -0.096 120.890 121.223 -0.395 0.000 2.027 99 L HA -0.136 4.205 4.340 0.002 0.000 0.206 99 L C 2.657 179.401 176.870 -0.210 0.000 1.074 99 L CA 1.133 55.750 54.840 -0.371 0.000 0.745 99 L CB -0.444 41.344 42.059 -0.451 0.000 0.898 99 L HN 0.107 nan 8.230 nan 0.000 0.433 100 R N 0.926 121.330 120.500 -0.159 0.000 2.152 100 R HA -0.109 4.232 4.340 0.002 0.000 0.232 100 R C 1.974 178.218 176.300 -0.094 0.000 1.117 100 R CA 1.560 57.597 56.100 -0.106 0.000 0.981 100 R CB -0.530 29.724 30.300 -0.076 0.000 0.870 100 R HN 0.335 nan 8.270 nan 0.000 0.451 101 A N 0.354 123.114 122.820 -0.100 0.000 1.874 101 A HA 0.004 4.325 4.320 0.002 0.000 0.214 101 A C 1.847 179.376 177.584 -0.090 0.000 1.189 101 A CA 0.872 52.861 52.037 -0.081 0.000 0.615 101 A CB -0.646 18.314 19.000 -0.066 0.000 0.830 101 A HN 0.268 nan 8.150 nan 0.000 0.443 102 L N 0.100 121.256 121.223 -0.111 0.000 1.957 102 L HA -0.295 4.046 4.340 0.002 0.000 0.228 102 L C 2.978 179.779 176.870 -0.115 0.000 1.086 102 L CA 2.419 57.190 54.840 -0.116 0.000 0.796 102 L CB -1.509 40.463 42.059 -0.145 0.000 0.900 102 L HN 0.455 nan 8.230 nan 0.000 0.439 103 A N -1.084 121.665 122.820 -0.119 0.000 1.954 103 A HA -0.336 3.985 4.320 0.002 0.000 0.222 103 A C 2.039 179.562 177.584 -0.101 0.000 1.199 103 A CA 2.474 54.446 52.037 -0.108 0.000 0.657 103 A CB -1.068 17.875 19.000 -0.095 0.000 0.823 103 A HN 0.586 nan 8.150 nan 0.000 0.463 104 D N -0.965 119.382 120.400 -0.089 0.000 2.178 104 D HA -0.072 4.569 4.640 0.002 0.000 0.202 104 D C 1.806 178.056 176.300 -0.084 0.000 0.974 104 D CA 1.372 55.327 54.000 -0.076 0.000 0.841 104 D CB -0.298 40.465 40.800 -0.062 0.000 0.953 104 D HN 0.725 nan 8.370 nan 0.000 0.478 105 N N -0.632 118.013 118.700 -0.092 0.000 2.333 105 N HA -0.020 4.721 4.740 0.002 0.000 0.178 105 N C -0.368 175.063 175.510 -0.132 0.000 1.018 105 N CA -0.016 52.976 53.050 -0.097 0.000 0.882 105 N CB 0.322 38.758 38.487 -0.086 0.000 0.984 105 N HN 0.021 nan 8.380 nan 0.000 0.434 106 L N 2.830 123.960 121.223 -0.154 0.000 2.485 106 L HA 0.110 4.451 4.340 0.002 0.000 0.279 106 L C -1.429 175.289 176.870 -0.254 0.000 1.124 106 L CA -1.175 53.534 54.840 -0.219 0.000 0.888 106 L CB 0.299 42.231 42.059 -0.212 0.000 1.217 106 L HN 0.056 nan 8.230 nan 0.000 0.464 107 P HA -0.108 nan 4.420 nan 0.000 0.231 107 P C 0.871 177.853 177.300 -0.530 0.000 1.168 107 P CA 0.664 63.558 63.100 -0.342 0.000 0.779 107 P CB 0.311 31.831 31.700 -0.299 0.000 0.844 108 Q N -0.608 118.745 119.800 -0.746 0.000 2.392 108 Q HA 0.110 4.451 4.340 0.002 0.000 0.203 108 Q C 0.273 176.091 176.000 -0.303 0.000 0.917 108 Q CA 0.362 55.765 55.803 -0.668 0.000 0.939 108 Q CB -0.069 28.162 28.738 -0.845 0.000 1.063 108 Q HN 0.296 nan 8.270 nan 0.000 0.516 109 L N 2.011 123.084 121.223 -0.251 0.000 2.341 109 L HA 0.291 4.632 4.340 0.002 0.000 0.278 109 L C 0.794 177.603 176.870 -0.102 0.000 1.005 109 L CA -0.259 54.491 54.840 -0.151 0.000 0.818 109 L CB 2.020 43.985 42.059 -0.157 0.000 1.259 109 L HN 0.105 nan 8.230 nan 0.000 0.418 110 S N -0.182 115.485 115.700 -0.054 0.000 2.497 110 S HA 0.178 4.649 4.470 0.002 0.000 0.218 110 S C -0.023 174.553 174.600 -0.041 0.000 1.023 110 S CA 0.181 58.360 58.200 -0.036 0.000 0.913 110 S CB 0.078 63.278 63.200 0.000 0.000 0.800 110 S HN 0.825 nan 8.310 nan 0.000 0.505 111 D N -1.005 119.367 120.400 -0.046 0.000 2.804 111 D HA 0.473 5.114 4.640 0.002 0.000 0.309 111 D C -1.543 174.720 176.300 -0.061 0.000 1.311 111 D CA -0.651 53.314 54.000 -0.059 0.000 0.765 111 D CB 0.925 41.694 40.800 -0.052 0.000 1.293 111 D HN 0.085 nan 8.370 nan 0.000 0.434 112 V N -0.969 118.901 119.914 -0.074 0.000 2.841 112 V HA 0.971 5.092 4.120 0.002 0.000 0.310 112 V C -0.588 175.468 176.094 -0.064 0.000 1.090 112 V CA -0.330 61.925 62.300 -0.076 0.000 0.930 112 V CB 1.218 32.972 31.823 -0.114 0.000 1.014 112 V HN 1.210 nan 8.190 nan 0.000 0.425 113 A N 4.000 126.805 122.820 -0.024 0.000 2.594 113 A HA 0.955 5.276 4.320 0.002 0.000 0.291 113 A C -1.653 175.975 177.584 0.074 0.000 1.105 113 A CA -0.550 51.498 52.037 0.018 0.000 0.694 113 A CB 1.823 20.841 19.000 0.030 0.000 1.291 113 A HN 0.598 nan 8.150 nan 0.000 0.410 114 I N 1.132 121.782 120.570 0.134 0.000 2.509 114 I HA 0.464 4.635 4.170 0.002 0.000 0.293 114 I C -0.809 175.401 176.117 0.155 0.000 1.020 114 I CA -0.307 61.102 61.300 0.183 0.000 1.088 114 I CB 1.394 39.576 38.000 0.303 0.000 1.267 114 I HN 0.537 nan 8.210 nan 0.000 0.430 115 L N 4.009 125.318 121.223 0.144 0.000 2.346 115 L HA 0.389 4.730 4.340 0.002 0.000 0.274 115 L C -0.285 176.599 176.870 0.024 0.000 1.007 115 L CA -1.057 53.841 54.840 0.097 0.000 0.818 115 L CB 1.908 44.070 42.059 0.171 0.000 1.284 115 L HN 0.590 nan 8.230 nan 0.000 0.424 116 D N 1.496 121.856 120.400 -0.066 0.000 2.362 116 D HA 0.443 5.084 4.640 0.002 0.000 0.238 116 D C 0.818 177.163 176.300 0.074 0.000 1.212 116 D CA 0.292 54.176 54.000 -0.195 0.000 0.902 116 D CB 0.945 41.625 40.800 -0.200 0.000 1.180 116 D HN 0.829 nan 8.370 nan 0.000 0.445 117 A N 1.566 124.417 122.820 0.052 0.000 1.252 117 A HA -0.224 4.097 4.320 0.002 0.000 0.267 117 A C 0.132 177.972 177.584 0.426 0.000 1.695 117 A CA 1.033 53.074 52.037 0.007 0.000 1.094 117 A CB -2.362 16.523 19.000 -0.192 0.000 1.471 117 A HN 0.918 nan 8.150 nan 0.000 0.723 118 D N -1.342 119.237 120.400 0.298 0.000 2.739 118 D HA 0.517 5.158 4.640 0.002 0.000 0.335 118 D C 0.731 176.973 176.300 -0.097 0.000 1.216 118 D CA 0.812 55.018 54.000 0.343 0.000 0.808 118 D CB 0.245 41.159 40.800 0.191 0.000 1.121 118 D HN 2.078 nan 8.370 nan 0.000 0.499 119 G N 0.985 109.499 108.800 -0.476 0.000 2.203 119 G HA2 -0.302 3.659 3.960 0.002 0.000 0.263 119 G HA3 -0.302 3.659 3.960 0.002 0.000 0.263 119 G C -0.087 174.543 174.900 -0.450 0.000 1.012 119 G CA 0.065 44.453 45.100 -1.186 0.000 0.749 119 G HN 0.418 nan 8.290 nan 0.000 0.512 120 Q N -0.672 119.004 119.800 -0.206 0.000 2.266 120 Q HA 0.551 4.892 4.340 0.002 0.000 0.261 120 Q C 0.001 175.954 176.000 -0.080 0.000 0.985 120 Q CA -1.111 54.612 55.803 -0.133 0.000 0.873 120 Q CB 2.152 30.830 28.738 -0.100 0.000 1.306 120 Q HN 0.259 nan 8.270 nan 0.000 0.447 121 L N 3.397 124.580 121.223 -0.067 0.000 2.283 121 L HA 0.182 4.523 4.340 0.002 0.000 0.287 121 L C 0.739 177.569 176.870 -0.066 0.000 1.073 121 L CA 0.691 55.511 54.840 -0.034 0.000 0.822 121 L CB 0.315 42.357 42.059 -0.029 0.000 1.186 121 L HN 0.844 nan 8.230 nan 0.000 0.436 122 T N 2.522 117.044 114.554 -0.053 0.000 3.004 122 T HA 0.166 4.517 4.350 0.002 0.000 0.243 122 T C 0.365 174.801 174.700 -0.440 0.000 1.020 122 T CA 0.252 62.209 62.100 -0.240 0.000 1.145 122 T CB -0.054 68.702 68.868 -0.186 0.000 0.876 122 T HN 0.438 nan 8.240 nan 0.000 0.449 123 Y N 0.824 121.160 120.300 0.060 0.000 2.576 123 Y HA 0.775 5.327 4.550 0.002 0.000 0.346 123 Y C 0.031 175.918 175.900 -0.021 0.000 1.018 123 Y CA -1.328 56.799 58.100 0.044 0.000 1.050 123 Y CB 2.172 40.705 38.460 0.122 0.000 1.280 123 Y HN 0.469 nan 8.280 nan 0.000 0.474 124 A N 0.052 122.930 122.820 0.097 0.000 2.599 124 A HA 0.530 4.851 4.320 0.002 0.000 0.290 124 A C -0.172 177.382 177.584 -0.051 0.000 1.101 124 A CA -0.271 51.767 52.037 0.001 0.000 0.674 124 A CB 0.689 19.690 19.000 0.002 0.000 1.277 124 A HN 0.913 nan 8.150 nan 0.000 0.419 125 S N -0.361 115.294 115.700 -0.076 0.000 2.605 125 S HA 0.282 4.753 4.470 0.002 0.000 0.217 125 S C 0.369 174.938 174.600 -0.052 0.000 0.958 125 S CA 0.285 58.435 58.200 -0.083 0.000 0.919 125 S CB -0.644 62.495 63.200 -0.101 0.000 0.780 125 S HN 0.843 nan 8.310 nan 0.000 0.507 126 V N 2.676 122.568 119.914 -0.037 0.000 2.686 126 V HA 0.239 4.360 4.120 0.002 0.000 0.295 126 V C 1.439 177.519 176.094 -0.023 0.000 1.055 126 V CA -0.743 61.541 62.300 -0.028 0.000 1.050 126 V CB 0.879 32.688 31.823 -0.023 0.000 0.984 126 V HN 0.164 nan 8.190 nan 0.000 0.482 127 K N 4.043 124.431 120.400 -0.020 0.000 2.125 127 K HA -0.180 4.141 4.320 0.002 0.000 0.232 127 K C -1.095 175.497 176.600 -0.013 0.000 0.868 127 K CA 1.811 58.088 56.287 -0.016 0.000 1.003 127 K CB -1.609 30.883 32.500 -0.014 0.000 0.615 127 K HN 0.760 nan 8.250 nan 0.000 0.685 128 P HA 0.172 nan 4.420 nan 0.000 0.293 128 P C -0.868 176.422 177.300 -0.017 0.000 1.313 128 P CA -0.282 62.811 63.100 -0.013 0.000 0.787 128 P CB 1.128 32.820 31.700 -0.013 0.000 0.910 129 V N 7.031 126.935 119.914 -0.017 0.000 2.409 129 V HA 0.063 4.184 4.120 0.002 0.000 0.270 129 V C -1.043 175.033 176.094 -0.030 0.000 1.019 129 V CA -0.485 61.801 62.300 -0.022 0.000 1.066 129 V CB -0.376 31.433 31.823 -0.024 0.000 1.021 129 V HN 0.659 nan 8.190 nan 0.000 0.476 130 P HA 0.512 nan 4.420 nan 0.000 0.279 130 P C -0.718 176.557 177.300 -0.041 0.000 1.276 130 P CA -0.595 62.486 63.100 -0.033 0.000 0.801 130 P CB 1.259 32.941 31.700 -0.030 0.000 1.127 131 A N 0.498 123.293 122.820 -0.041 0.000 2.306 131 A HA 0.656 4.977 4.320 0.002 0.000 0.314 131 A C -0.918 176.636 177.584 -0.049 0.000 1.164 131 A CA -0.414 51.595 52.037 -0.048 0.000 0.822 131 A CB 0.063 19.037 19.000 -0.044 0.000 1.130 131 A HN 0.529 nan 8.150 nan 0.000 0.496 132 L N 1.899 123.087 121.223 -0.057 0.000 2.676 132 L HA 0.414 4.755 4.340 0.002 0.000 0.262 132 L C -1.655 175.165 176.870 -0.084 0.000 0.932 132 L CA -0.307 54.496 54.840 -0.062 0.000 0.932 132 L CB 2.136 44.166 42.059 -0.049 0.000 1.355 132 L HN 0.746 nan 8.230 nan 0.000 0.421 133 D N 2.521 122.864 120.400 -0.094 0.000 2.428 133 D HA 0.333 4.974 4.640 0.002 0.000 0.221 133 D C -0.205 176.000 176.300 -0.158 0.000 1.123 133 D CA -0.118 53.804 54.000 -0.131 0.000 0.869 133 D CB 0.505 41.239 40.800 -0.110 0.000 1.032 133 D HN 0.578 nan 8.370 nan 0.000 0.506 134 N N 1.035 119.607 118.700 -0.213 0.000 2.538 134 N HA 0.044 4.785 4.740 0.002 0.000 0.291 134 N C 0.691 175.937 175.510 -0.439 0.000 1.323 134 N CA -0.461 52.441 53.050 -0.246 0.000 0.934 134 N CB 0.845 39.245 38.487 -0.146 0.000 1.255 134 N HN 0.145 nan 8.380 nan 0.000 0.509 135 S N -0.413 114.985 115.700 -0.503 0.000 2.500 135 S HA -0.217 4.254 4.470 0.002 0.000 0.239 135 S C 1.149 175.630 174.600 -0.199 0.000 0.989 135 S CA 0.932 58.765 58.200 -0.611 0.000 0.951 135 S CB -0.299 62.696 63.200 -0.342 0.000 0.759 135 S HN 0.566 nan 8.310 nan 0.000 0.523 136 D N -0.121 120.182 120.400 -0.162 0.000 2.367 136 D HA 0.044 4.686 4.640 0.002 0.000 0.207 136 D C 0.456 176.702 176.300 -0.091 0.000 1.034 136 D CA -0.200 53.752 54.000 -0.079 0.000 0.861 136 D CB -0.310 40.447 40.800 -0.073 0.000 0.943 136 D HN 0.058 nan 8.370 nan 0.000 0.515 137 R N 1.524 121.913 120.500 -0.186 0.000 2.522 137 R HA 0.053 4.394 4.340 0.002 0.000 0.284 137 R C 1.688 177.836 176.300 -0.253 0.000 1.032 137 R CA 0.276 56.181 56.100 -0.326 0.000 1.049 137 R CB 0.705 30.519 30.300 -0.810 0.000 0.956 137 R HN 0.253 nan 8.270 nan 0.000 0.422 138 S N 3.298 118.907 115.700 -0.153 0.000 2.400 138 S HA -0.229 4.242 4.470 0.002 0.000 0.232 138 S C 1.866 176.456 174.600 -0.016 0.000 1.025 138 S CA 1.598 59.772 58.200 -0.043 0.000 0.993 138 S CB -0.564 62.639 63.200 0.006 0.000 0.808 138 S HN 0.762 nan 8.310 nan 0.000 0.478 139 Y N -0.200 120.135 120.300 0.059 0.000 2.314 139 Y HA 0.169 4.720 4.550 0.002 0.000 0.293 139 Y C 2.099 178.048 175.900 0.082 0.000 1.129 139 Y CA 0.278 58.375 58.100 -0.006 0.000 1.201 139 Y CB -0.898 37.561 38.460 -0.001 0.000 0.999 139 Y HN 0.234 nan 8.280 nan 0.000 0.541 140 F N 2.097 121.880 119.950 -0.277 0.000 2.051 140 F HA -0.134 4.394 4.527 0.002 0.000 0.296 140 F C 2.478 178.310 175.800 0.054 0.000 1.122 140 F CA 1.694 59.707 58.000 0.023 0.000 1.201 140 F CB -0.503 38.430 39.000 -0.112 0.000 0.978 140 F HN -0.133 nan 8.300 nan 0.000 0.472 141 R N -1.014 119.500 120.500 0.022 0.000 2.133 141 R HA -0.305 4.036 4.340 0.002 0.000 0.245 141 R C 2.246 178.458 176.300 -0.147 0.000 1.137 141 R CA 2.365 58.406 56.100 -0.097 0.000 0.947 141 R CB -1.390 28.918 30.300 0.013 0.000 0.865 141 R HN 0.508 nan 8.270 nan 0.000 0.437 142 Y N 0.792 120.992 120.300 -0.167 0.000 2.114 142 Y HA -0.308 4.243 4.550 0.002 0.000 0.282 142 Y C 2.059 177.879 175.900 -0.134 0.000 1.165 142 Y CA 2.123 60.130 58.100 -0.155 0.000 1.148 142 Y CB -0.345 38.004 38.460 -0.185 0.000 0.972 142 Y HN 0.248 nan 8.280 nan 0.000 0.504 143 H N -1.181 117.973 119.070 0.139 0.000 2.457 143 H HA -0.048 4.509 4.556 0.002 0.000 0.294 143 H C 2.394 177.580 175.328 -0.237 0.000 1.064 143 H CA 0.686 56.797 56.048 0.105 0.000 1.330 143 H CB 0.047 30.001 29.762 0.320 0.000 1.395 143 H HN 0.233 nan 8.280 nan 0.000 0.541 144 R N 0.453 120.615 120.500 -0.564 0.000 2.075 144 R HA 0.007 4.348 4.340 0.002 0.000 0.232 144 R C 1.700 177.659 176.300 -0.568 0.000 1.126 144 R CA 1.015 56.453 56.100 -1.103 0.000 0.963 144 R CB 0.030 29.689 30.300 -1.069 0.000 0.858 144 R HN 0.216 nan 8.270 nan 0.000 0.435 145 A N 0.120 122.702 122.820 -0.397 0.000 2.370 145 A HA 0.118 4.439 4.320 0.002 0.000 0.238 145 A C 0.677 178.092 177.584 -0.281 0.000 1.289 145 A CA -0.023 51.836 52.037 -0.297 0.000 0.885 145 A CB -0.024 18.825 19.000 -0.252 0.000 0.961 145 A HN 0.290 nan 8.150 nan 0.000 0.499 146 N N -0.166 118.385 118.700 -0.248 0.000 2.663 146 N HA -0.036 4.705 4.740 0.002 0.000 0.250 146 N C -0.165 175.337 175.510 -0.013 0.000 1.043 146 N CA 0.880 53.817 53.050 -0.189 0.000 0.929 146 N CB 0.314 38.554 38.487 -0.412 0.000 1.665 146 N HN 0.537 nan 8.380 nan 0.000 0.484 147 D N 2.316 122.772 120.400 0.093 0.000 2.751 147 D HA -0.165 4.476 4.640 0.002 0.000 0.233 147 D C -0.710 175.711 176.300 0.201 0.000 1.149 147 D CA 0.779 54.879 54.000 0.167 0.000 0.682 147 D CB -1.766 39.111 40.800 0.129 0.000 1.068 147 D HN 0.432 nan 8.370 nan 0.000 0.429 148 D N -0.975 119.556 120.400 0.219 0.000 2.478 148 D HA 0.221 4.862 4.640 0.002 0.000 0.269 148 D C 0.783 177.356 176.300 0.455 0.000 1.232 148 D CA -0.265 53.880 54.000 0.242 0.000 1.059 148 D CB -0.153 40.765 40.800 0.196 0.000 1.104 148 D HN 0.463 nan 8.370 nan 0.000 0.566 149 H N -2.128 117.010 119.070 0.114 0.000 2.785 149 H HA 0.171 4.728 4.556 0.002 0.000 0.268 149 H C 0.003 175.404 175.328 0.122 0.000 1.153 149 H CA -0.293 55.813 56.048 0.098 0.000 1.111 149 H CB 0.686 30.489 29.762 0.068 0.000 1.633 149 H HN 0.504 nan 8.280 nan 0.000 0.576 150 T N -0.405 114.313 114.554 0.273 0.000 2.900 150 T HA 0.121 4.472 4.350 0.002 0.000 0.307 150 T C 0.457 175.310 174.700 0.255 0.000 1.065 150 T CA -0.628 61.611 62.100 0.232 0.000 1.105 150 T CB 1.522 70.522 68.868 0.220 0.000 0.979 150 T HN 0.144 nan 8.240 nan 0.000 0.544 151 L N 3.001 124.374 121.223 0.250 0.000 2.361 151 L HA 0.325 4.666 4.340 0.002 0.000 0.278 151 L C 0.045 177.069 176.870 0.257 0.000 1.113 151 L CA -0.515 54.485 54.840 0.267 0.000 0.849 151 L CB 0.539 42.792 42.059 0.324 0.000 1.155 151 L HN 0.660 nan 8.230 nan 0.000 0.452 152 L N 6.438 127.809 121.223 0.246 0.000 2.275 152 L HA 0.437 4.779 4.340 0.002 0.000 0.288 152 L C -0.327 176.627 176.870 0.139 0.000 1.046 152 L CA -0.537 54.372 54.840 0.116 0.000 0.805 152 L CB 1.501 43.546 42.059 -0.023 0.000 1.193 152 L HN 0.564 nan 8.230 nan 0.000 0.426 153 I N 3.950 124.617 120.570 0.161 0.000 2.321 153 I HA 0.271 4.443 4.170 0.002 0.000 0.291 153 I C 0.099 176.324 176.117 0.180 0.000 0.998 153 I CA -0.136 61.302 61.300 0.231 0.000 1.227 153 I CB 1.792 39.966 38.000 0.290 0.000 1.368 153 I HN 0.507 nan 8.210 nan 0.000 0.466 154 T N 3.625 118.270 114.554 0.152 0.000 2.916 154 T HA 0.870 5.221 4.350 0.002 0.000 0.298 154 T C -0.507 174.188 174.700 -0.009 0.000 1.031 154 T CA -0.279 61.850 62.100 0.049 0.000 0.993 154 T CB 1.871 70.774 68.868 0.058 0.000 1.045 154 T HN 1.037 nan 8.240 nan 0.000 0.454 155 G N 3.429 112.121 108.800 -0.179 0.000 2.359 155 G HA2 0.437 4.398 3.960 0.002 0.000 0.293 155 G HA3 0.437 4.398 3.960 0.002 0.000 0.293 155 G C -3.441 171.094 174.900 -0.608 0.000 1.300 155 G CA -0.712 44.043 45.100 -0.575 0.000 0.888 155 G HN 0.744 nan 8.290 nan 0.000 0.541 156 P HA 0.603 nan 4.420 nan 0.000 0.278 156 P C -0.168 177.137 177.300 0.009 0.000 1.238 156 P CA -0.313 62.432 63.100 -0.593 0.000 0.794 156 P CB 1.276 32.874 31.700 -0.170 0.000 0.955 157 I N -1.733 118.881 120.570 0.074 0.000 2.865 157 I HA 0.458 4.629 4.170 0.002 0.000 0.302 157 I C -0.766 175.222 176.117 -0.216 0.000 1.140 157 I CA -1.483 59.860 61.300 0.070 0.000 1.021 157 I CB 2.497 40.502 38.000 0.008 0.000 1.233 157 I HN 0.196 nan 8.210 nan 0.000 0.427 158 Q N 2.998 122.346 119.800 -0.753 0.000 2.323 158 Q HA 0.181 4.522 4.340 0.002 0.000 0.257 158 Q C 0.005 175.741 176.000 -0.439 0.000 1.022 158 Q CA -0.165 55.037 55.803 -1.001 0.000 0.919 158 Q CB 0.949 28.832 28.738 -1.425 0.000 1.220 158 Q HN 0.768 nan 8.270 nan 0.000 0.427 159 S N 3.405 118.937 115.700 -0.279 0.000 2.626 159 S HA -0.064 4.407 4.470 0.002 0.000 0.303 159 S C 0.792 175.309 174.600 -0.137 0.000 1.256 159 S CA 0.293 58.409 58.200 -0.139 0.000 1.069 159 S CB 0.367 63.517 63.200 -0.084 0.000 0.807 159 S HN 0.721 nan 8.310 nan 0.000 0.500 160 R N 2.316 122.761 120.500 -0.091 0.000 2.313 160 R HA 0.031 4.372 4.340 0.002 0.000 0.199 160 R C 1.739 178.002 176.300 -0.062 0.000 0.958 160 R CA 1.168 57.217 56.100 -0.084 0.000 1.047 160 R CB -0.060 30.200 30.300 -0.068 0.000 0.955 160 R HN 0.850 nan 8.270 nan 0.000 0.481 161 T N -4.107 110.417 114.554 -0.050 0.000 2.985 161 T HA 0.056 4.407 4.350 0.002 0.000 0.254 161 T C 1.490 176.167 174.700 -0.039 0.000 1.021 161 T CA 0.348 62.425 62.100 -0.039 0.000 0.957 161 T CB 0.519 69.371 68.868 -0.027 0.000 1.047 161 T HN 0.104 nan 8.240 nan 0.000 0.511 162 S N -0.087 115.585 115.700 -0.047 0.000 2.604 162 S HA 0.520 4.991 4.470 0.002 0.000 0.235 162 S C 1.924 176.492 174.600 -0.053 0.000 1.043 162 S CA 0.560 58.737 58.200 -0.038 0.000 0.997 162 S CB -0.033 63.155 63.200 -0.020 0.000 0.956 162 S HN 1.201 nan 8.310 nan 0.000 0.535 163 G N 0.682 109.425 108.800 -0.094 0.000 2.179 163 G HA2 -0.228 3.733 3.960 0.002 0.000 0.260 163 G HA3 -0.228 3.733 3.960 0.002 0.000 0.260 163 G C 0.060 174.858 174.900 -0.171 0.000 0.977 163 G CA 0.278 45.300 45.100 -0.130 0.000 0.641 163 G HN 0.783 nan 8.290 nan 0.000 0.533 164 V N -0.172 119.660 119.914 -0.137 0.000 2.850 164 V HA 0.752 4.873 4.120 0.002 0.000 0.315 164 V C -0.005 176.022 176.094 -0.112 0.000 1.064 164 V CA -1.072 61.192 62.300 -0.060 0.000 0.979 164 V CB 1.324 33.167 31.823 0.034 0.000 1.039 164 V HN 0.290 nan 8.190 nan 0.000 0.452 165 W N 4.180 125.507 121.300 0.044 0.000 2.287 165 W HA 0.561 5.221 4.660 0.001 0.000 0.313 165 W C -0.026 176.532 176.519 0.065 0.000 1.267 165 W CA 0.045 57.411 57.345 0.034 0.000 1.201 165 W CB 1.154 30.638 29.460 0.040 0.000 1.196 165 W HN 0.538 nan 8.180 nan 0.000 0.536 166 V N 0.504 120.568 119.914 0.250 0.000 3.202 166 V HA 0.633 4.754 4.120 0.002 0.000 0.306 166 V C -1.374 174.751 176.094 0.052 0.000 1.283 166 V CA -1.704 60.731 62.300 0.224 0.000 1.065 166 V CB 1.908 33.816 31.823 0.142 0.000 1.079 166 V HN 0.258 nan 8.190 nan 0.000 0.448 167 F N 0.156 120.200 119.950 0.156 0.000 2.507 167 F HA 0.897 5.425 4.527 0.002 0.000 0.327 167 F C 0.097 175.957 175.800 0.101 0.000 1.068 167 F CA -0.681 57.402 58.000 0.138 0.000 0.965 167 F CB 2.138 41.236 39.000 0.164 0.000 1.192 167 F HN 0.506 nan 8.300 nan 0.000 0.476 168 V N 2.597 122.640 119.914 0.215 0.000 2.971 168 V HA 0.617 4.739 4.120 0.002 0.000 0.309 168 V C -1.476 174.667 176.094 0.082 0.000 1.130 168 V CA -0.802 61.537 62.300 0.064 0.000 0.964 168 V CB 2.731 34.490 31.823 -0.106 0.000 1.029 168 V HN 0.475 nan 8.190 nan 0.000 0.427 169 V N 4.509 124.451 119.914 0.047 0.000 2.540 169 V HA 0.880 5.001 4.120 0.002 0.000 0.302 169 V C -0.340 175.777 176.094 0.037 0.000 1.035 169 V CA 0.022 62.385 62.300 0.105 0.000 0.873 169 V CB 2.287 34.196 31.823 0.143 0.000 0.992 169 V HN 1.098 nan 8.190 nan 0.000 0.428 170 S N 5.369 121.139 115.700 0.116 0.000 2.579 170 S HA 0.885 5.356 4.470 0.002 0.000 0.272 170 S C -1.057 173.719 174.600 0.292 0.000 1.141 170 S CA -1.049 57.256 58.200 0.176 0.000 0.843 170 S CB 2.532 65.845 63.200 0.189 0.000 1.122 170 S HN 0.662 nan 8.310 nan 0.000 0.468 171 R N 0.262 120.825 120.500 0.104 0.000 2.744 171 R HA 0.514 4.855 4.340 0.002 0.000 0.279 171 R C -0.751 175.260 176.300 -0.482 0.000 0.977 171 R CA -0.804 55.185 56.100 -0.185 0.000 0.906 171 R CB 1.676 31.943 30.300 -0.054 0.000 1.197 171 R HN 0.805 nan 8.270 nan 0.000 0.463 172 R N 4.025 124.073 120.500 -0.753 0.000 2.458 172 R HA 0.122 4.463 4.340 0.002 0.000 0.303 172 R C -0.687 175.519 176.300 -0.156 0.000 1.013 172 R CA 0.072 55.974 56.100 -0.331 0.000 1.026 172 R CB 0.192 30.427 30.300 -0.108 0.000 0.948 172 R HN 0.527 nan 8.270 nan 0.000 0.417 173 L N 4.126 125.282 121.223 -0.112 0.000 2.350 173 L HA 0.323 4.664 4.340 0.002 0.000 0.275 173 L C 0.172 176.998 176.870 -0.073 0.000 1.099 173 L CA 0.009 54.812 54.840 -0.061 0.000 0.808 173 L CB 1.383 43.460 42.059 0.030 0.000 1.149 173 L HN 0.694 nan 8.230 nan 0.000 0.442 174 E N 0.601 120.754 120.200 -0.078 0.000 2.340 174 E HA 0.272 4.623 4.350 0.002 0.000 0.273 174 E C -1.136 175.316 176.600 -0.248 0.000 0.891 174 E CA -0.625 55.712 56.400 -0.106 0.000 0.757 174 E CB 2.561 32.211 29.700 -0.083 0.000 1.231 174 E HN 0.416 nan 8.360 nan 0.000 0.439 175 T N 0.378 114.783 114.554 -0.247 0.000 2.898 175 T HA 0.035 4.386 4.350 0.002 0.000 0.301 175 T C 1.221 175.729 174.700 -0.320 0.000 1.049 175 T CA 0.038 61.922 62.100 -0.361 0.000 1.095 175 T CB 0.719 69.460 68.868 -0.212 0.000 0.976 175 T HN 0.558 nan 8.240 nan 0.000 0.539 176 T N 1.941 116.257 114.554 -0.397 0.000 2.822 176 T HA -0.159 4.192 4.350 0.002 0.000 0.270 176 T C 1.223 175.766 174.700 -0.261 0.000 1.064 176 T CA 1.498 63.337 62.100 -0.434 0.000 1.131 176 T CB -0.228 68.347 68.868 -0.488 0.000 0.858 176 T HN 0.767 nan 8.240 nan 0.000 0.483 177 D N 0.916 121.210 120.400 -0.177 0.000 2.340 177 D HA 0.227 4.868 4.640 0.002 0.000 0.220 177 D C 1.455 177.716 176.300 -0.065 0.000 1.039 177 D CA 0.564 54.504 54.000 -0.101 0.000 0.866 177 D CB -0.582 40.178 40.800 -0.067 0.000 0.913 177 D HN 0.544 nan 8.370 nan 0.000 0.523 178 G N 0.823 109.577 108.800 -0.077 0.000 2.171 178 G HA2 -0.238 3.723 3.960 0.002 0.000 0.238 178 G HA3 -0.238 3.723 3.960 0.002 0.000 0.238 178 G C -0.038 174.876 174.900 0.024 0.000 1.039 178 G CA -0.400 44.689 45.100 -0.020 0.000 0.759 178 G HN 0.150 nan 8.290 nan 0.000 0.501 179 K N -0.246 120.164 120.400 0.018 0.000 2.218 179 K HA 0.457 4.778 4.320 0.002 0.000 0.276 179 K C 0.423 177.107 176.600 0.141 0.000 1.022 179 K CA -1.124 55.215 56.287 0.086 0.000 0.946 179 K CB 0.775 33.323 32.500 0.080 0.000 1.000 179 K HN 0.247 nan 8.250 nan 0.000 0.468 180 F N 2.249 122.237 119.950 0.063 0.000 2.572 180 F HA -0.010 4.518 4.527 0.002 0.000 0.370 180 F C 0.618 176.527 175.800 0.181 0.000 1.103 180 F CA 0.289 58.337 58.000 0.081 0.000 1.286 180 F CB 0.254 39.269 39.000 0.026 0.000 1.105 180 F HN 0.543 nan 8.300 nan 0.000 0.583 181 F N 3.800 123.206 119.950 -0.907 0.000 2.915 181 F HA 0.516 5.044 4.527 0.002 0.000 0.347 181 F C 0.286 175.782 175.800 -0.507 0.000 1.104 181 F CA 0.672 58.354 58.000 -0.530 0.000 1.126 181 F CB 0.399 39.233 39.000 -0.277 0.000 1.145 181 F HN 0.804 nan 8.300 nan 0.000 0.541 182 G N 0.007 108.258 108.800 -0.915 0.000 2.302 182 G HA2 0.355 4.316 3.960 0.002 0.000 0.276 182 G HA3 0.355 4.316 3.960 0.002 0.000 0.276 182 G C -0.859 173.878 174.900 -0.272 0.000 1.316 182 G CA -0.175 44.738 45.100 -0.310 0.000 0.988 182 G HN 0.899 nan 8.290 nan 0.000 0.479 183 V N -2.563 117.385 119.914 0.057 0.000 3.205 183 V HA -0.009 4.112 4.120 0.002 0.000 0.437 183 V C 0.167 176.374 176.094 0.188 0.000 0.680 183 V CA -0.063 62.383 62.300 0.244 0.000 1.948 183 V CB -2.001 30.144 31.823 0.537 0.000 2.424 183 V HN 1.876 nan 8.190 nan 0.000 0.489 184 V N 4.337 124.333 119.914 0.135 0.000 2.394 184 V HA 0.829 4.950 4.120 0.002 0.000 0.282 184 V C 0.228 176.375 176.094 0.089 0.000 1.031 184 V CA -0.667 61.695 62.300 0.104 0.000 0.881 184 V CB 1.699 33.558 31.823 0.059 0.000 0.982 184 V HN 0.786 nan 8.190 nan 0.000 0.451 185 V N 2.518 122.462 119.914 0.050 0.000 2.604 185 V HA 0.967 5.088 4.120 0.002 0.000 0.305 185 V C 0.102 176.166 176.094 -0.050 0.000 1.043 185 V CA -0.637 61.632 62.300 -0.051 0.000 0.888 185 V CB 1.567 33.308 31.823 -0.136 0.000 0.995 185 V HN 1.108 nan 8.190 nan 0.000 0.429 186 A N 2.212 124.992 122.820 -0.066 0.000 2.449 186 A HA 0.890 5.211 4.320 0.002 0.000 0.302 186 A C -0.104 177.459 177.584 -0.035 0.000 1.048 186 A CA -0.412 51.595 52.037 -0.050 0.000 0.708 186 A CB 1.874 20.843 19.000 -0.051 0.000 1.274 186 A HN 1.085 nan 8.150 nan 0.000 0.410 187 T N 0.306 114.849 114.554 -0.020 0.000 2.837 187 T HA 0.597 4.948 4.350 0.002 0.000 0.285 187 T C -0.001 174.724 174.700 0.042 0.000 0.984 187 T CA -0.601 61.513 62.100 0.023 0.000 1.049 187 T CB 0.453 69.338 68.868 0.027 0.000 0.947 187 T HN 0.363 nan 8.240 nan 0.000 0.472 188 I N 2.591 123.229 120.570 0.114 0.000 2.471 188 I HA 0.208 4.379 4.170 0.002 0.000 0.286 188 I C 0.742 176.957 176.117 0.163 0.000 1.079 188 I CA -0.471 60.909 61.300 0.134 0.000 1.398 188 I CB 0.584 38.740 38.000 0.260 0.000 1.403 188 I HN 0.838 nan 8.210 nan 0.000 0.530 189 E N 4.454 124.725 120.200 0.119 0.000 1.932 189 E HA 0.069 4.420 4.350 0.002 0.000 0.275 189 E C 1.104 177.869 176.600 0.275 0.000 1.159 189 E CA -0.040 56.448 56.400 0.146 0.000 0.905 189 E CB 0.462 30.198 29.700 0.059 0.000 1.059 189 E HN 0.577 nan 8.360 nan 0.000 0.400 190 S N 3.206 119.086 115.700 0.300 0.000 2.419 190 S HA -0.263 4.208 4.470 0.002 0.000 0.233 190 S C 1.702 176.506 174.600 0.340 0.000 1.016 190 S CA 1.056 59.483 58.200 0.378 0.000 0.974 190 S CB -0.278 63.092 63.200 0.283 0.000 0.786 190 S HN 0.706 nan 8.310 nan 0.000 0.492 191 E N 0.279 120.618 120.200 0.233 0.000 2.333 191 E HA -0.240 4.111 4.350 0.002 0.000 0.198 191 E C 1.764 178.428 176.600 0.108 0.000 1.007 191 E CA 0.803 57.297 56.400 0.158 0.000 0.845 191 E CB -0.468 29.308 29.700 0.126 0.000 0.766 191 E HN 0.711 nan 8.360 nan 0.000 0.507 192 Y N 0.426 120.719 120.300 -0.011 0.000 2.165 192 Y HA -0.216 4.335 4.550 0.002 0.000 0.286 192 Y C 1.376 177.126 175.900 -0.250 0.000 1.155 192 Y CA 1.927 59.922 58.100 -0.176 0.000 1.164 192 Y CB -0.369 37.898 38.460 -0.321 0.000 0.978 192 Y HN 0.049 nan 8.280 nan 0.000 0.513 193 F N -0.075 119.778 119.950 -0.162 0.000 2.163 193 F HA -0.134 4.394 4.527 0.002 0.000 0.297 193 F C 2.790 178.088 175.800 -0.836 0.000 1.094 193 F CA 1.508 59.203 58.000 -0.508 0.000 1.290 193 F CB -0.877 37.948 39.000 -0.293 0.000 1.017 193 F HN 0.111 nan 8.300 nan 0.000 0.483 194 S N -1.741 113.843 115.700 -0.194 0.000 2.481 194 S HA -0.107 4.364 4.470 0.002 0.000 0.231 194 S C 1.848 176.256 174.600 -0.321 0.000 0.996 194 S CA 1.309 59.432 58.200 -0.129 0.000 0.942 194 S CB -0.873 62.445 63.200 0.196 0.000 0.768 194 S HN 0.283 nan 8.310 nan 0.000 0.520 195 T N 1.910 116.291 114.554 -0.288 0.000 2.770 195 T HA 0.077 4.428 4.350 0.002 0.000 0.263 195 T C 1.215 175.719 174.700 -0.327 0.000 1.039 195 T CA 1.138 63.057 62.100 -0.301 0.000 1.142 195 T CB -0.494 68.257 68.868 -0.194 0.000 0.868 195 T HN 0.439 nan 8.240 nan 0.000 0.435 196 F N 1.598 121.221 119.950 -0.544 0.000 2.069 196 F HA -0.164 4.364 4.527 0.002 0.000 0.298 196 F C 1.908 177.563 175.800 -0.242 0.000 1.113 196 F CA 1.080 58.786 58.000 -0.490 0.000 1.214 196 F CB -0.833 37.747 39.000 -0.700 0.000 0.978 196 F HN 0.185 nan 8.300 nan 0.000 0.474 197 Y N 1.400 121.505 120.300 -0.326 0.000 2.241 197 Y HA -0.236 4.315 4.550 0.002 0.000 0.286 197 Y C 2.423 178.019 175.900 -0.506 0.000 1.166 197 Y CA 1.619 59.525 58.100 -0.323 0.000 1.203 197 Y CB -1.576 36.812 38.460 -0.119 0.000 0.977 197 Y HN 0.311 nan 8.280 nan 0.000 0.529 198 K N -0.059 119.852 120.400 -0.815 0.000 2.432 198 K HA -0.058 4.264 4.320 0.002 0.000 0.196 198 K C 1.581 177.922 176.600 -0.433 0.000 1.038 198 K CA 1.375 57.080 56.287 -0.970 0.000 0.986 198 K CB -0.718 30.918 32.500 -1.440 0.000 0.782 198 K HN 0.301 nan 8.250 nan 0.000 0.485 199 T N -1.202 113.065 114.554 -0.478 0.000 3.051 199 T HA -0.022 4.329 4.350 0.002 0.000 0.269 199 T C 0.284 174.661 174.700 -0.537 0.000 1.127 199 T CA 0.141 61.939 62.100 -0.504 0.000 1.107 199 T CB -0.573 67.927 68.868 -0.614 0.000 0.898 199 T HN 0.129 nan 8.240 nan 0.000 0.517 200 F N 1.272 121.072 119.950 -0.249 0.000 2.408 200 F HA 0.539 5.067 4.527 0.002 0.000 0.325 200 F C 0.518 176.287 175.800 -0.051 0.000 1.082 200 F CA -1.653 56.257 58.000 -0.149 0.000 1.032 200 F CB 0.675 39.573 39.000 -0.170 0.000 1.259 200 F HN -0.088 nan 8.300 nan 0.000 0.503 201 D N 1.720 122.224 120.400 0.174 0.000 2.412 201 D HA 0.217 4.858 4.640 0.002 0.000 0.224 201 D C 0.194 176.564 176.300 0.117 0.000 1.093 201 D CA -0.196 53.880 54.000 0.126 0.000 0.850 201 D CB 0.958 41.805 40.800 0.077 0.000 1.046 201 D HN 0.226 nan 8.370 nan 0.000 0.507 202 L N 2.756 124.055 121.223 0.127 0.000 2.529 202 L HA 0.379 4.720 4.340 0.002 0.000 0.223 202 L C 1.495 178.395 176.870 0.050 0.000 1.113 202 L CA 0.641 55.527 54.840 0.077 0.000 0.861 202 L CB -1.470 40.633 42.059 0.074 0.000 1.012 202 L HN 0.722 nan 8.230 nan 0.000 0.461 203 G N -0.479 108.353 108.800 0.054 0.000 2.525 203 G HA2 -0.110 3.851 3.960 0.002 0.000 0.685 203 G HA3 -0.110 3.851 3.960 0.002 0.000 0.685 203 G C -1.949 172.965 174.900 0.024 0.000 1.290 203 G CA -0.375 44.748 45.100 0.038 0.000 0.915 203 G HN -0.029 nan 8.290 nan 0.000 0.548 204 P HA 0.008 nan 4.420 nan 0.000 0.215 204 P C 1.780 179.070 177.300 -0.015 0.000 1.157 204 P CA 2.591 65.695 63.100 0.007 0.000 0.874 204 P CB -0.060 31.650 31.700 0.016 0.000 0.790 205 G N -1.871 106.921 108.800 -0.014 0.000 3.159 205 G HA2 0.268 4.229 3.960 0.002 0.000 0.232 205 G HA3 0.268 4.229 3.960 0.002 0.000 0.232 205 G C 0.714 175.582 174.900 -0.053 0.000 1.116 205 G CA 0.200 45.277 45.100 -0.038 0.000 0.767 205 G HN 0.445 nan 8.290 nan 0.000 0.547 206 G N 0.707 109.488 108.800 -0.031 0.000 2.464 206 G HA2 0.389 4.350 3.960 0.002 0.000 0.231 206 G HA3 0.389 4.350 3.960 0.002 0.000 0.231 206 G C 0.239 175.097 174.900 -0.071 0.000 1.267 206 G CA 0.962 46.046 45.100 -0.027 0.000 0.863 206 G HN 1.078 nan 8.290 nan 0.000 0.559 207 S N 0.017 115.674 115.700 -0.073 0.000 2.550 207 S HA 0.593 5.064 4.470 0.002 0.000 0.270 207 S C -0.941 173.603 174.600 -0.094 0.000 1.145 207 S CA -0.844 57.290 58.200 -0.110 0.000 0.852 207 S CB 1.837 64.902 63.200 -0.225 0.000 1.119 207 S HN 1.662 nan 8.310 nan 0.000 0.465 208 I N -0.290 120.230 120.570 -0.084 0.000 2.569 208 I HA 0.894 5.065 4.170 0.002 0.000 0.296 208 I C -0.758 175.226 176.117 -0.222 0.000 1.028 208 I CA -0.268 60.882 61.300 -0.250 0.000 1.082 208 I CB 2.013 39.699 38.000 -0.523 0.000 1.264 208 I HN 0.654 nan 8.210 nan 0.000 0.429 209 S N 5.558 121.148 115.700 -0.183 0.000 2.566 209 S HA 0.827 5.298 4.470 0.002 0.000 0.298 209 S C -1.347 173.246 174.600 -0.013 0.000 1.083 209 S CA -0.546 57.640 58.200 -0.024 0.000 0.978 209 S CB 1.620 64.868 63.200 0.080 0.000 1.073 209 S HN 0.785 nan 8.310 nan 0.000 0.491 210 L N 3.292 124.572 121.223 0.095 0.000 2.356 210 L HA 0.772 5.113 4.340 0.002 0.000 0.277 210 L C -1.935 174.939 176.870 0.006 0.000 0.996 210 L CA -0.240 54.627 54.840 0.047 0.000 0.822 210 L CB 0.959 43.031 42.059 0.021 0.000 1.256 210 L HN 0.580 nan 8.230 nan 0.000 0.413 211 L N 3.947 125.186 121.223 0.027 0.000 2.371 211 L HA 0.556 4.897 4.340 0.002 0.000 0.262 211 L C -0.368 176.543 176.870 0.070 0.000 1.006 211 L CA -0.741 54.148 54.840 0.082 0.000 0.818 211 L CB 1.684 43.915 42.059 0.287 0.000 1.354 211 L HN 0.578 nan 8.230 nan 0.000 0.415 212 H N 0.165 119.220 119.070 -0.025 0.000 2.547 212 H HA 0.140 4.697 4.556 0.002 0.000 0.362 212 H C 0.814 176.200 175.328 0.097 0.000 1.181 212 H CA 0.563 56.612 56.048 0.001 0.000 1.376 212 H CB 1.971 31.751 29.762 0.031 0.000 1.488 212 H HN 0.687 nan 8.280 nan 0.000 0.583 213 S N 0.768 116.320 115.700 -0.247 0.000 2.399 213 S HA -0.169 4.302 4.470 0.002 0.000 0.231 213 S C 1.508 176.272 174.600 0.273 0.000 1.022 213 S CA 1.472 59.717 58.200 0.076 0.000 0.983 213 S CB -0.263 62.864 63.200 -0.121 0.000 0.803 213 S HN 0.809 nan 8.310 nan 0.000 0.480 214 D N -0.385 120.303 120.400 0.480 0.000 2.264 214 D HA 0.070 4.711 4.640 0.002 0.000 0.208 214 D C 1.440 177.610 176.300 -0.217 0.000 0.966 214 D CA 1.406 55.496 54.000 0.150 0.000 0.864 214 D CB -0.672 40.179 40.800 0.085 0.000 0.933 214 D HN 0.586 nan 8.370 nan 0.000 0.499 215 G N -0.462 108.073 108.800 -0.442 0.000 2.480 215 G HA2 -0.200 3.761 3.960 0.002 0.000 0.193 215 G HA3 -0.200 3.761 3.960 0.002 0.000 0.193 215 G C 0.226 174.855 174.900 -0.453 0.000 1.004 215 G CA -0.356 44.113 45.100 -1.052 0.000 0.696 215 G HN 0.308 nan 8.290 nan 0.000 0.478 216 R N 0.555 120.973 120.500 -0.137 0.000 2.491 216 R HA 0.599 4.940 4.340 0.002 0.000 0.283 216 R C 0.119 176.472 176.300 0.087 0.000 1.072 216 R CA -0.905 55.212 56.100 0.029 0.000 1.048 216 R CB 0.654 31.059 30.300 0.176 0.000 0.983 216 R HN 0.401 nan 8.270 nan 0.000 0.450 217 L N 4.144 125.431 121.223 0.106 0.000 2.290 217 L HA 0.178 4.519 4.340 0.002 0.000 0.284 217 L C 0.244 177.109 176.870 -0.009 0.000 1.078 217 L CA 0.161 55.053 54.840 0.087 0.000 0.815 217 L CB 0.802 42.948 42.059 0.146 0.000 1.162 217 L HN 0.639 nan 8.230 nan 0.000 0.435 218 L N 5.914 126.990 121.223 -0.245 0.000 2.084 218 L HA 0.229 4.570 4.340 0.002 0.000 0.202 218 L C -0.122 176.740 176.870 -0.013 0.000 1.074 218 L CA 1.050 55.636 54.840 -0.422 0.000 0.757 218 L CB -0.306 41.386 42.059 -0.611 0.000 0.918 218 L HN 0.670 nan 8.230 nan 0.000 0.444 219 I N -2.922 117.698 120.570 0.083 0.000 2.908 219 I HA 0.492 4.663 4.170 0.002 0.000 0.300 219 I C -0.847 175.402 176.117 0.220 0.000 1.385 219 I CA -1.773 59.643 61.300 0.193 0.000 1.004 219 I CB 1.357 39.508 38.000 0.251 0.000 1.309 219 I HN 0.111 nan 8.210 nan 0.000 0.449 220 Q N 3.568 123.472 119.800 0.173 0.000 2.306 220 Q HA 0.601 4.942 4.340 0.002 0.000 0.265 220 Q C -1.633 174.448 176.000 0.134 0.000 1.022 220 Q CA -0.492 55.354 55.803 0.071 0.000 0.853 220 Q CB 2.847 31.445 28.738 -0.234 0.000 1.327 220 Q HN 0.841 nan 8.270 nan 0.000 0.449 221 W N 5.311 126.611 121.300 0.001 0.000 2.520 221 W HA 0.425 5.085 4.660 0.001 0.000 0.323 221 W C -2.512 173.946 176.519 -0.101 0.000 1.062 221 W CA -2.657 54.698 57.345 0.018 0.000 1.215 221 W CB 2.282 31.838 29.460 0.160 0.000 1.340 221 W HN 0.743 nan 8.180 nan 0.000 0.516 222 P HA -0.044 nan 4.420 nan 0.000 0.267 222 P C 1.303 178.181 177.300 -0.703 0.000 1.289 222 P CA 0.513 62.643 63.100 -1.617 0.000 0.866 222 P CB 0.390 31.079 31.700 -1.685 0.000 1.309 223 S N 0.571 116.019 115.700 -0.420 0.000 2.469 223 S HA -0.092 4.379 4.470 0.002 0.000 0.238 223 S C 1.453 176.017 174.600 -0.059 0.000 0.998 223 S CA 0.405 58.476 58.200 -0.215 0.000 0.957 223 S CB -1.404 61.693 63.200 -0.172 0.000 0.764 223 S HN 0.117 nan 8.310 nan 0.000 0.514 224 L N -0.656 120.579 121.223 0.020 0.000 4.179 224 L HA -0.238 4.103 4.340 0.002 0.000 0.418 224 L C 0.187 177.139 176.870 0.136 0.000 1.168 224 L CA 0.482 55.410 54.840 0.146 0.000 0.972 224 L CB -2.086 40.068 42.059 0.158 0.000 2.005 224 L HN 0.551 nan 8.230 nan 0.000 0.935 225 Q N -0.131 119.742 119.800 0.120 0.000 2.373 225 Q HA 0.376 4.717 4.340 0.002 0.000 0.255 225 Q C 0.467 176.582 176.000 0.192 0.000 0.980 225 Q CA 0.596 56.498 55.803 0.166 0.000 0.882 225 Q CB 1.599 30.484 28.738 0.245 0.000 1.249 225 Q HN 0.136 nan 8.270 nan 0.000 0.438 226 T N -0.462 114.199 114.554 0.178 0.000 2.903 226 T HA 0.564 4.915 4.350 0.002 0.000 0.299 226 T C 0.488 175.288 174.700 0.167 0.000 1.093 226 T CA 0.592 62.820 62.100 0.212 0.000 1.002 226 T CB 1.324 70.353 68.868 0.268 0.000 1.127 226 T HN 0.796 nan 8.240 nan 0.000 0.488 227 G N 2.884 111.826 108.800 0.237 0.000 2.336 227 G HA2 -0.232 3.729 3.960 0.002 0.000 0.233 227 G HA3 -0.232 3.729 3.960 0.002 0.000 0.233 227 G C 0.337 175.246 174.900 0.014 0.000 1.053 227 G CA 0.360 45.537 45.100 0.128 0.000 0.625 227 G HN 0.918 nan 8.290 nan 0.000 0.511 228 R N 1.598 122.098 120.500 0.001 0.000 2.566 228 R HA 0.300 4.641 4.340 0.002 0.000 0.273 228 R C 0.367 176.631 176.300 -0.061 0.000 0.981 228 R CA 0.718 56.785 56.100 -0.056 0.000 1.091 228 R CB 0.181 30.447 30.300 -0.057 0.000 0.924 228 R HN 0.377 nan 8.270 nan 0.000 0.411 235 L N -0.179 120.999 121.223 -0.075 0.000 2.054 235 L HA -0.288 4.053 4.340 0.002 0.000 0.220 235 L C 2.108 178.650 176.870 -0.548 0.000 1.081 235 L CA 2.790 57.404 54.840 -0.378 0.000 0.780 235 L CB -0.256 41.474 42.059 -0.549 0.000 0.893 235 L HN 0.496 nan 8.230 nan 0.000 0.438 236 F N -1.679 118.214 119.950 -0.096 0.000 2.582 236 F HA -0.015 4.513 4.527 0.002 0.000 0.290 236 F C 2.482 178.244 175.800 -0.064 0.000 1.115 236 F CA 0.300 58.255 58.000 -0.074 0.000 1.445 236 F CB -0.088 38.887 39.000 -0.041 0.000 1.126 236 F HN 0.055 nan 8.300 nan 0.000 0.574 237 Q N 0.269 120.127 119.800 0.097 0.000 2.354 237 Q HA 0.039 4.380 4.340 0.002 0.000 0.203 237 Q C 1.376 177.362 176.000 -0.024 0.000 0.933 237 Q CA 1.271 57.099 55.803 0.042 0.000 0.901 237 Q CB 0.209 28.968 28.738 0.034 0.000 1.007 237 Q HN 0.256 nan 8.270 nan 0.000 0.495 238 K N -2.716 117.632 120.400 -0.087 0.000 2.703 238 K HA 0.337 4.658 4.320 0.002 0.000 0.196 238 K C 1.747 178.248 176.600 -0.165 0.000 1.457 238 K CA 0.566 56.780 56.287 -0.120 0.000 1.115 238 K CB -0.005 32.406 32.500 -0.148 0.000 1.661 238 K HN 0.005 nan 8.250 nan 0.000 0.552 239 A N 2.288 124.946 122.820 -0.271 0.000 1.841 239 A HA -0.060 4.261 4.320 0.002 0.000 0.214 239 A C 2.202 179.697 177.584 -0.148 0.000 1.195 239 A CA 1.273 53.150 52.037 -0.267 0.000 0.611 239 A CB -0.832 17.883 19.000 -0.474 0.000 0.835 239 A HN 0.115 nan 8.150 nan 0.000 0.443 240 L N -0.471 120.591 121.223 -0.268 0.000 2.046 240 L HA -0.121 4.220 4.340 0.002 0.000 0.208 240 L C -0.453 176.416 176.870 -0.001 0.000 1.077 240 L CA 1.386 56.163 54.840 -0.105 0.000 0.747 240 L CB -1.403 40.554 42.059 -0.169 0.000 0.896 240 L HN 0.256 nan 8.230 nan 0.000 0.432 241 P HA -0.183 nan 4.420 nan 0.000 0.219 241 P C 1.457 178.768 177.300 0.017 0.000 1.146 241 P CA 1.178 64.285 63.100 0.011 0.000 0.808 241 P CB -0.097 31.605 31.700 0.002 0.000 0.779 242 R N -0.791 119.717 120.500 0.014 0.000 2.115 242 R HA 0.044 4.385 4.340 0.002 0.000 0.230 242 R C -0.206 176.127 176.300 0.054 0.000 1.111 242 R CA 1.060 57.176 56.100 0.027 0.000 0.976 242 R CB 0.002 30.312 30.300 0.016 0.000 0.870 242 R HN 0.000 nan 8.270 nan 0.000 0.445 243 S N -1.549 114.202 115.700 0.085 0.000 2.407 243 S HA 0.061 4.532 4.470 0.002 0.000 0.327 243 S C -2.528 172.209 174.600 0.227 0.000 0.655 243 S CA -0.946 57.337 58.200 0.138 0.000 0.734 243 S CB 0.983 64.263 63.200 0.133 0.000 1.103 243 S HN 0.090 nan 8.310 nan 0.000 0.514 244 P HA 0.038 nan 4.420 nan 0.000 0.226 244 P C 0.013 177.366 177.300 0.090 0.000 1.153 244 P CA 1.072 64.256 63.100 0.140 0.000 0.777 244 P CB -0.194 31.547 31.700 0.067 0.000 0.794 245 D N -2.504 117.837 120.400 -0.098 0.000 2.622 245 D HA 0.495 5.136 4.640 0.002 0.000 0.255 245 D C -0.456 175.395 176.300 -0.748 0.000 1.246 245 D CA -0.632 53.023 54.000 -0.576 0.000 0.795 245 D CB 1.883 42.517 40.800 -0.275 0.000 1.369 245 D HN 0.078 nan 8.370 nan 0.000 0.425 246 G N -0.986 107.170 108.800 -1.074 0.000 2.348 246 G HA2 0.476 4.437 3.960 0.002 0.000 0.296 246 G HA3 0.476 4.437 3.960 0.002 0.000 0.296 246 G C -2.390 172.507 174.900 -0.005 0.000 1.258 246 G CA -0.662 44.215 45.100 -0.372 0.000 0.868 246 G HN 0.770 nan 8.290 nan 0.000 0.488 247 Y N 0.329 120.738 120.300 0.181 0.000 2.264 247 Y HA 0.537 5.088 4.550 0.002 0.000 0.315 247 Y C -1.315 174.768 175.900 0.305 0.000 1.262 247 Y CA -0.962 57.226 58.100 0.147 0.000 1.176 247 Y CB 0.564 39.040 38.460 0.027 0.000 1.283 247 Y HN 1.404 nan 8.280 nan 0.000 0.405 248 Y N 3.825 123.914 120.300 -0.351 0.000 2.871 248 Y HA 0.736 5.287 4.550 0.002 0.000 0.331 248 Y C -2.594 173.162 175.900 -0.240 0.000 1.378 248 Y CA -1.644 56.337 58.100 -0.197 0.000 1.079 248 Y CB 0.884 39.329 38.460 -0.025 0.000 1.441 248 Y HN 0.578 nan 8.280 nan 0.000 0.446 249 L N 1.683 122.956 121.223 0.082 0.000 2.296 249 L HA 0.816 5.157 4.340 0.002 0.000 0.286 249 L C -0.289 176.581 176.870 -0.000 0.000 1.023 249 L CA 0.235 54.984 54.840 -0.151 0.000 0.812 249 L CB 1.554 43.521 42.059 -0.153 0.000 1.223 249 L HN 0.966 nan 8.230 nan 0.000 0.421 250 T N 2.948 117.428 114.554 -0.123 0.000 2.812 250 T HA 0.685 5.036 4.350 0.002 0.000 0.294 250 T C -1.451 173.204 174.700 -0.075 0.000 1.159 250 T CA -0.438 61.650 62.100 -0.020 0.000 1.008 250 T CB 1.349 70.226 68.868 0.015 0.000 1.289 250 T HN 0.263 nan 8.240 nan 0.000 0.514 251 V N 2.336 122.229 119.914 -0.037 0.000 2.483 251 V HA 0.611 4.732 4.120 0.002 0.000 0.295 251 V C 0.414 176.493 176.094 -0.025 0.000 1.035 251 V CA -0.737 61.537 62.300 -0.042 0.000 0.896 251 V CB 1.611 33.413 31.823 -0.035 0.000 0.986 251 V HN 0.904 nan 8.190 nan 0.000 0.447 252 S N 5.395 121.087 115.700 -0.014 0.000 2.489 252 S HA 0.352 4.824 4.470 0.002 0.000 0.277 252 S C -1.277 173.323 174.600 0.000 0.000 1.230 252 S CA -1.225 56.992 58.200 0.028 0.000 1.053 252 S CB 1.294 64.540 63.200 0.077 0.000 0.955 252 S HN 0.645 nan 8.310 nan 0.000 0.488 253 P HA 0.026 nan 4.420 nan 0.000 0.221 253 P C 0.828 178.017 177.300 -0.184 0.000 1.150 253 P CA 0.908 63.902 63.100 -0.176 0.000 0.800 253 P CB -0.024 31.486 31.700 -0.317 0.000 0.787 254 F N 1.643 121.577 119.950 -0.027 0.000 2.098 254 F HA -0.095 4.433 4.527 0.002 0.000 0.294 254 F C 1.617 177.394 175.800 -0.039 0.000 1.107 254 F CA 1.933 59.914 58.000 -0.032 0.000 1.234 254 F CB -0.819 38.158 39.000 -0.037 0.000 1.002 254 F HN 0.058 nan 8.300 nan 0.000 0.472 255 D N -2.848 117.647 120.400 0.157 0.000 2.520 255 D HA 0.236 4.877 4.640 0.002 0.000 0.223 255 D C 1.480 177.793 176.300 0.022 0.000 1.186 255 D CA 0.565 54.603 54.000 0.065 0.000 0.821 255 D CB 0.132 40.956 40.800 0.039 0.000 1.072 255 D HN 0.271 nan 8.370 nan 0.000 0.518 256 G N 0.476 109.285 108.800 0.016 0.000 2.184 256 G HA2 -0.280 3.681 3.960 0.002 0.000 0.264 256 G HA3 -0.280 3.681 3.960 0.002 0.000 0.264 256 G C 0.095 174.982 174.900 -0.021 0.000 0.975 256 G CA 0.575 45.668 45.100 -0.011 0.000 0.642 256 G HN 0.407 nan 8.290 nan 0.000 0.536 257 L N 0.490 121.703 121.223 -0.017 0.000 2.456 257 L HA 0.512 4.853 4.340 0.002 0.000 0.257 257 L C 0.987 177.825 176.870 -0.054 0.000 1.162 257 L CA -0.577 54.242 54.840 -0.035 0.000 0.808 257 L CB 0.673 42.712 42.059 -0.032 0.000 1.136 257 L HN 0.058 nan 8.230 nan 0.000 0.466 258 T N 1.294 115.801 114.554 -0.078 0.000 2.832 258 T HA 0.329 4.680 4.350 0.002 0.000 0.296 258 T C -0.172 174.434 174.700 -0.155 0.000 0.968 258 T CA -0.219 61.807 62.100 -0.124 0.000 1.107 258 T CB 0.733 69.515 68.868 -0.143 0.000 0.916 258 T HN 0.380 nan 8.240 nan 0.000 0.517 259 K N 1.559 121.841 120.400 -0.198 0.000 2.477 259 K HA 0.459 4.780 4.320 0.002 0.000 0.255 259 K C -1.401 175.003 176.600 -0.326 0.000 0.952 259 K CA -0.702 55.468 56.287 -0.194 0.000 0.826 259 K CB 1.888 34.325 32.500 -0.104 0.000 1.331 259 K HN 0.491 nan 8.250 nan 0.000 0.437 260 Y N 1.688 121.891 120.300 -0.162 0.000 2.316 260 Y HA 0.336 4.887 4.550 0.002 0.000 0.331 260 Y C -0.333 175.358 175.900 -0.348 0.000 1.083 260 Y CA -0.543 57.371 58.100 -0.310 0.000 1.206 260 Y CB 0.880 39.200 38.460 -0.235 0.000 1.195 260 Y HN 0.257 nan 8.280 nan 0.000 0.497 261 L N 3.798 124.778 121.223 -0.405 0.000 2.341 261 L HA 0.841 5.182 4.340 0.002 0.000 0.278 261 L C -0.854 175.849 176.870 -0.278 0.000 1.005 261 L CA -0.685 53.939 54.840 -0.361 0.000 0.818 261 L CB 1.253 42.952 42.059 -0.599 0.000 1.259 261 L HN 0.622 nan 8.230 nan 0.000 0.418 262 A N 4.890 127.694 122.820 -0.026 0.000 2.318 262 A HA 0.709 5.030 4.320 0.002 0.000 0.317 262 A C -1.517 176.116 177.584 0.081 0.000 1.159 262 A CA -0.428 51.678 52.037 0.115 0.000 0.799 262 A CB 0.585 19.706 19.000 0.202 0.000 1.194 262 A HN 0.791 nan 8.150 nan 0.000 0.479 263 Y N 0.354 120.652 120.300 -0.003 0.000 2.602 263 Y HA 0.897 5.448 4.550 0.002 0.000 0.342 263 Y C -0.416 175.487 175.900 0.006 0.000 1.029 263 Y CA -1.338 56.746 58.100 -0.027 0.000 1.080 263 Y CB 1.530 39.957 38.460 -0.056 0.000 1.284 263 Y HN 0.751 nan 8.280 nan 0.000 0.485 264 R N 2.258 122.819 120.500 0.102 0.000 2.536 264 R HA 0.372 4.713 4.340 0.002 0.000 0.269 264 R C -1.361 174.998 176.300 0.098 0.000 1.113 264 R CA -0.779 55.335 56.100 0.023 0.000 0.948 264 R CB 1.606 31.893 30.300 -0.021 0.000 1.237 264 R HN 0.991 nan 8.270 nan 0.000 0.441 265 R N 2.049 122.610 120.500 0.101 0.000 2.570 265 R HA 0.113 4.454 4.340 0.002 0.000 0.277 265 R C -0.188 176.145 176.300 0.055 0.000 1.039 265 R CA -0.121 56.026 56.100 0.077 0.000 1.065 265 R CB 0.828 31.169 30.300 0.068 0.000 0.964 265 R HN 0.260 nan 8.270 nan 0.000 0.428 266 V N 3.085 123.031 119.914 0.054 0.000 2.508 266 V HA -0.025 4.096 4.120 0.002 0.000 0.281 266 V C 0.510 176.650 176.094 0.077 0.000 1.041 266 V CA 0.150 62.498 62.300 0.079 0.000 1.016 266 V CB 1.452 33.328 31.823 0.090 0.000 0.984 266 V HN 0.772 nan 8.190 nan 0.000 0.478 267 S N 5.022 120.771 115.700 0.082 0.000 2.537 267 S HA 0.277 4.748 4.470 0.002 0.000 0.286 267 S C 1.080 175.682 174.600 0.003 0.000 1.299 267 S CA -0.092 58.134 58.200 0.043 0.000 1.067 267 S CB 0.108 63.340 63.200 0.053 0.000 0.864 267 S HN 0.799 nan 8.310 nan 0.000 0.494 268 R N 0.020 120.447 120.500 -0.122 0.000 3.653 268 R HA -0.167 4.174 4.340 0.002 0.000 0.485 268 R C -1.305 174.561 176.300 -0.723 0.000 0.840 268 R CA 1.334 57.206 56.100 -0.380 0.000 1.409 268 R CB -1.361 28.673 30.300 -0.444 0.000 2.089 268 R HN 0.647 nan 8.270 nan 0.000 0.482 269 Y N -0.311 119.967 120.300 -0.038 0.000 2.492 269 Y HA 0.384 4.935 4.550 0.002 0.000 0.346 269 Y C -2.106 173.695 175.900 -0.165 0.000 0.997 269 Y CA -2.715 55.320 58.100 -0.109 0.000 1.025 269 Y CB 1.542 39.887 38.460 -0.192 0.000 1.263 269 Y HN -0.216 nan 8.280 nan 0.000 0.454 270 P HA 0.228 nan 4.420 nan 0.000 0.237 270 P C -0.924 176.152 177.300 -0.375 0.000 1.788 270 P CA 0.524 63.500 63.100 -0.206 0.000 1.061 270 P CB -0.115 31.436 31.700 -0.249 0.000 1.967 271 L N 0.859 121.953 121.223 -0.215 0.000 2.283 271 L HA 0.721 5.062 4.340 0.002 0.000 0.259 271 L C -0.224 176.616 176.870 -0.050 0.000 1.027 271 L CA -1.377 53.347 54.840 -0.194 0.000 0.828 271 L CB 2.206 44.114 42.059 -0.251 0.000 1.380 271 L HN -0.200 nan 8.230 nan 0.000 0.425 272 V N 0.735 120.654 119.914 0.009 0.000 2.841 272 V HA 0.561 4.682 4.120 0.002 0.000 0.310 272 V C -0.520 175.610 176.094 0.059 0.000 1.090 272 V CA -0.771 61.563 62.300 0.057 0.000 0.930 272 V CB 2.292 34.157 31.823 0.071 0.000 1.014 272 V HN 0.512 nan 8.190 nan 0.000 0.425 273 V N 0.882 120.833 119.914 0.063 0.000 2.881 273 V HA 1.057 5.178 4.120 0.002 0.000 0.316 273 V C -0.129 175.980 176.094 0.025 0.000 1.070 273 V CA -0.308 62.012 62.300 0.032 0.000 0.976 273 V CB 1.896 33.736 31.823 0.029 0.000 1.038 273 V HN 1.100 nan 8.190 nan 0.000 0.446 274 T N -0.133 114.402 114.554 -0.032 0.000 2.900 274 T HA 0.810 5.161 4.350 0.002 0.000 0.303 274 T C -0.945 173.693 174.700 -0.102 0.000 1.142 274 T CA -0.680 61.407 62.100 -0.022 0.000 1.007 274 T CB 1.577 70.449 68.868 0.006 0.000 1.156 274 T HN 1.048 nan 8.240 nan 0.000 0.490 275 V N 0.768 120.633 119.914 -0.083 0.000 2.735 275 V HA 0.935 5.056 4.120 0.002 0.000 0.310 275 V C -0.042 176.018 176.094 -0.057 0.000 1.061 275 V CA -0.933 61.305 62.300 -0.104 0.000 0.913 275 V CB 1.453 33.212 31.823 -0.107 0.000 1.005 275 V HN 1.446 nan 8.190 nan 0.000 0.428 276 A N 4.095 126.883 122.820 -0.053 0.000 2.449 276 A HA 0.933 5.254 4.320 0.002 0.000 0.302 276 A C -0.738 176.841 177.584 -0.008 0.000 1.048 276 A CA -0.780 51.235 52.037 -0.037 0.000 0.708 276 A CB 1.966 20.939 19.000 -0.046 0.000 1.274 276 A HN 0.762 nan 8.150 nan 0.000 0.410 277 R N 0.822 121.342 120.500 0.034 0.000 2.621 277 R HA 0.510 4.851 4.340 0.002 0.000 0.284 277 R C -0.981 175.359 176.300 0.067 0.000 0.998 277 R CA -0.419 55.717 56.100 0.060 0.000 0.895 277 R CB 2.076 32.441 30.300 0.108 0.000 1.195 277 R HN 0.796 nan 8.270 nan 0.000 0.450 278 T N 2.945 117.521 114.554 0.036 0.000 2.902 278 T HA -0.020 4.331 4.350 0.002 0.000 0.301 278 T C 0.170 174.908 174.700 0.062 0.000 1.012 278 T CA 0.071 62.181 62.100 0.017 0.000 1.151 278 T CB 0.570 69.442 68.868 0.008 0.000 0.946 278 T HN 0.526 nan 8.240 nan 0.000 0.542 279 E N 3.254 123.456 120.200 0.004 0.000 2.383 279 E HA 0.036 4.387 4.350 0.002 0.000 0.264 279 E C -0.729 175.909 176.600 0.065 0.000 1.050 279 E CA -0.611 55.824 56.400 0.057 0.000 0.896 279 E CB 0.416 30.019 29.700 -0.162 0.000 0.982 279 E HN 0.471 nan 8.360 nan 0.000 0.424 280 D N 3.094 123.559 120.400 0.109 0.000 2.363 280 D HA 0.072 4.713 4.640 0.002 0.000 0.263 280 D C -0.567 175.767 176.300 0.058 0.000 1.258 280 D CA 0.299 54.346 54.000 0.079 0.000 0.907 280 D CB 0.453 41.305 40.800 0.087 0.000 1.107 280 D HN 0.449 nan 8.370 nan 0.000 0.495 281 S N 0.936 116.663 115.700 0.045 0.000 4.703 281 S HA -0.052 4.419 4.470 0.002 0.000 0.037 281 S C 0.610 175.209 174.600 -0.001 0.000 0.861 281 S CA -0.087 58.127 58.200 0.023 0.000 0.893 281 S CB -0.782 62.420 63.200 0.004 0.000 0.338 281 S HN 0.415 nan 8.310 nan 0.000 0.804 282 V N 0.156 120.076 119.914 0.010 0.000 0.635 282 V HA -0.325 3.796 4.120 0.002 0.000 0.092 282 V C 0.815 176.969 176.094 0.099 0.000 1.463 282 V CA 2.189 64.517 62.300 0.048 0.000 3.271 282 V CB -0.706 31.145 31.823 0.047 0.000 0.530 282 V HN 0.557 nan 8.190 nan 0.000 0.535 283 L N 1.056 122.342 121.223 0.105 0.000 2.994 283 L HA 0.197 4.538 4.340 0.002 0.000 0.256 283 L C 1.185 178.181 176.870 0.211 0.000 1.315 283 L CA 2.128 57.066 54.840 0.164 0.000 1.143 283 L CB -1.117 41.013 42.059 0.118 0.000 1.530 283 L HN 0.719 nan 8.230 nan 0.000 0.422 284 S N -2.135 113.655 115.700 0.150 0.000 3.324 284 S HA 0.030 4.501 4.470 0.002 0.000 0.229 284 S C 1.500 175.849 174.600 -0.418 0.000 1.043 284 S CA 0.162 58.301 58.200 -0.101 0.000 1.107 284 S CB 0.048 63.195 63.200 -0.088 0.000 1.057 284 S HN 0.360 nan 8.310 nan 0.000 0.418 285 G N 3.461 112.153 108.800 -0.181 0.000 3.186 285 G HA2 0.102 4.063 3.960 0.002 0.000 0.214 285 G HA3 0.102 4.063 3.960 0.002 0.000 0.214 285 G C 0.452 175.284 174.900 -0.114 0.000 1.222 285 G CA -0.290 44.704 45.100 -0.177 0.000 0.921 285 G HN 0.562 nan 8.290 nan 0.000 0.504 286 W N 0.000 121.298 121.300 -0.003 0.000 2.388 286 W HA 0.000 4.661 4.660 0.001 0.000 0.303 286 W CA 0.000 57.344 57.345 -0.002 0.000 1.226 286 W CB 0.000 29.460 29.460 -0.000 0.000 1.126 286 W HN 0.000 nan 8.180 nan 0.000 0.535