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 1y45_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYAWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.029 0.000 1.302 2 H N 2.327 121.376 119.070 -0.035 0.000 3.232 2 H HA 0.326 4.880 4.556 -0.002 0.000 0.254 2 H C -1.430 173.873 175.328 -0.042 0.000 1.213 2 H CA 0.159 56.186 56.048 -0.035 0.000 1.503 2 H CB 0.551 30.297 29.762 -0.027 0.000 1.563 2 H HN 0.394 nan 8.280 nan 0.000 0.490 3 L N 4.708 125.780 121.223 -0.252 0.000 2.307 3 L HA 0.141 4.480 4.340 -0.002 0.000 0.284 3 L C 0.668 177.358 176.870 -0.301 0.000 1.023 3 L CA -0.424 54.289 54.840 -0.212 0.000 0.810 3 L CB 1.779 43.741 42.059 -0.163 0.000 1.231 3 L HN 0.606 nan 8.230 nan 0.000 0.423 4 T N 1.099 115.529 114.554 -0.207 0.000 2.904 4 T HA 0.335 4.684 4.350 -0.002 0.000 0.290 4 T C -1.906 172.718 174.700 -0.128 0.000 1.018 4 T CA -1.493 60.506 62.100 -0.169 0.000 1.075 4 T CB 1.031 69.850 68.868 -0.081 0.000 0.986 4 T HN 0.428 nan 8.240 nan 0.000 0.523 5 P HA -0.102 nan 4.420 nan 0.000 0.216 5 P C 1.589 178.847 177.300 -0.070 0.000 1.153 5 P CA 0.900 63.949 63.100 -0.084 0.000 0.858 5 P CB 0.101 31.762 31.700 -0.065 0.000 0.789 6 E N -0.326 119.838 120.200 -0.059 0.000 2.150 6 E HA -0.159 4.189 4.350 -0.002 0.000 0.193 6 E C 1.907 178.474 176.600 -0.057 0.000 0.985 6 E CA 0.984 57.355 56.400 -0.048 0.000 0.814 6 E CB -0.346 29.333 29.700 -0.035 0.000 0.752 6 E HN 0.451 nan 8.360 nan 0.000 0.466 7 E N 0.460 120.617 120.200 -0.072 0.000 2.072 7 E HA -0.163 4.186 4.350 -0.002 0.000 0.190 7 E C 2.069 178.601 176.600 -0.113 0.000 0.982 7 E CA 0.934 57.282 56.400 -0.088 0.000 0.803 7 E CB -0.046 29.599 29.700 -0.092 0.000 0.755 7 E HN 0.055 nan 8.360 nan 0.000 0.453 8 K N 0.793 121.124 120.400 -0.115 0.000 2.147 8 K HA -0.135 4.184 4.320 -0.002 0.000 0.205 8 K C 2.282 178.825 176.600 -0.093 0.000 1.049 8 K CA 1.433 57.645 56.287 -0.125 0.000 0.936 8 K CB -0.084 32.344 32.500 -0.120 0.000 0.722 8 K HN -0.079 nan 8.250 nan 0.000 0.446 9 S N -0.394 115.265 115.700 -0.067 0.000 2.371 9 S HA -0.045 4.424 4.470 -0.002 0.000 0.224 9 S C 1.930 176.516 174.600 -0.023 0.000 1.029 9 S CA 1.019 59.196 58.200 -0.040 0.000 0.978 9 S CB -0.322 62.858 63.200 -0.033 0.000 0.833 9 S HN 0.498 nan 8.310 nan 0.000 0.466 10 A N 0.760 123.561 122.820 -0.032 0.000 1.902 10 A HA -0.009 4.310 4.320 -0.002 0.000 0.217 10 A C 2.302 179.903 177.584 0.027 0.000 1.181 10 A CA 1.747 53.781 52.037 -0.006 0.000 0.623 10 A CB -0.978 18.009 19.000 -0.020 0.000 0.818 10 A HN 0.431 nan 8.150 nan 0.000 0.443 11 V N -0.610 119.261 119.914 -0.072 0.000 2.270 11 V HA -0.214 3.905 4.120 -0.002 0.000 0.245 11 V C 2.765 178.911 176.094 0.086 0.000 1.043 11 V CA 2.502 64.706 62.300 -0.160 0.000 1.014 11 V CB -1.181 30.367 31.823 -0.458 0.000 0.645 11 V HN 0.587 nan 8.190 nan 0.000 0.447 12 T N 0.235 114.807 114.554 0.029 0.000 2.720 12 T HA -0.186 4.163 4.350 -0.002 0.000 0.268 12 T C 2.021 176.813 174.700 0.154 0.000 1.037 12 T CA 1.658 63.817 62.100 0.098 0.000 1.144 12 T CB -0.441 68.439 68.868 0.021 0.000 0.864 12 T HN 0.570 nan 8.240 nan 0.000 0.444 13 A N 1.348 124.226 122.820 0.097 0.000 1.851 13 A HA -0.075 4.244 4.320 -0.002 0.000 0.216 13 A C 2.251 179.889 177.584 0.090 0.000 1.195 13 A CA 1.625 53.707 52.037 0.075 0.000 0.622 13 A CB -1.060 17.962 19.000 0.037 0.000 0.831 13 A HN 0.413 nan 8.150 nan 0.000 0.444 14 L N -1.154 120.131 121.223 0.104 0.000 2.042 14 L HA -0.179 4.160 4.340 -0.002 0.000 0.210 14 L C 2.339 179.281 176.870 0.119 0.000 1.076 14 L CA 2.032 56.873 54.840 0.002 0.000 0.749 14 L CB -0.550 41.544 42.059 0.059 0.000 0.893 14 L HN 0.695 nan 8.230 nan 0.000 0.432 15 W N 0.238 121.623 121.300 0.142 0.000 2.392 15 W HA -0.131 4.528 4.660 -0.003 0.000 0.279 15 W C 1.917 178.514 176.519 0.129 0.000 1.225 15 W CA 1.254 58.710 57.345 0.185 0.000 1.233 15 W CB -0.365 29.232 29.460 0.227 0.000 1.122 15 W HN 0.398 nan 8.180 nan 0.000 0.561 16 G N 0.538 109.456 108.800 0.197 0.000 2.498 16 G HA2 -0.255 3.703 3.960 -0.002 0.000 0.219 16 G HA3 -0.255 3.703 3.960 -0.002 0.000 0.219 16 G C 1.457 176.377 174.900 0.032 0.000 1.119 16 G CA 0.544 45.706 45.100 0.103 0.000 0.766 16 G HN 0.261 nan 8.290 nan 0.000 0.552 17 K N -0.303 120.116 120.400 0.032 0.000 2.358 17 K HA 0.226 4.545 4.320 -0.002 0.000 0.197 17 K C 0.058 176.703 176.600 0.076 0.000 1.025 17 K CA -0.268 56.071 56.287 0.087 0.000 1.104 17 K CB 1.171 33.783 32.500 0.186 0.000 0.855 17 K HN 0.109 nan 8.250 nan 0.000 0.531 18 V N 2.994 122.844 119.914 -0.107 0.000 2.530 18 V HA 0.014 4.133 4.120 -0.002 0.000 0.282 18 V C 0.202 176.125 176.094 -0.285 0.000 1.048 18 V CA -0.723 61.404 62.300 -0.287 0.000 0.997 18 V CB 0.983 32.315 31.823 -0.819 0.000 0.987 18 V HN 0.239 nan 8.190 nan 0.000 0.477 19 N N 4.452 123.016 118.700 -0.227 0.000 2.482 19 N HA 0.055 4.793 4.740 -0.002 0.000 0.242 19 N C 0.920 176.319 175.510 -0.184 0.000 1.100 19 N CA 0.036 52.991 53.050 -0.159 0.000 0.946 19 N CB 1.516 39.940 38.487 -0.106 0.000 1.227 19 N HN 0.561 nan 8.380 nan 0.000 0.508 20 V N 1.575 121.397 119.914 -0.154 0.000 2.392 20 V HA -0.181 3.938 4.120 -0.002 0.000 0.249 20 V C 1.305 177.368 176.094 -0.051 0.000 1.059 20 V CA 1.716 63.957 62.300 -0.098 0.000 1.051 20 V CB -0.392 31.461 31.823 0.049 0.000 0.658 20 V HN 0.346 nan 8.190 nan 0.000 0.455 21 D N 0.784 121.162 120.400 -0.036 0.000 2.087 21 D HA -0.210 4.428 4.640 -0.002 0.000 0.192 21 D C 2.216 178.490 176.300 -0.042 0.000 0.993 21 D CA 2.204 56.190 54.000 -0.023 0.000 0.828 21 D CB -0.378 40.412 40.800 -0.016 0.000 0.968 21 D HN 0.845 nan 8.370 nan 0.000 0.448 22 E N 0.539 120.703 120.200 -0.060 0.000 2.051 22 E HA -0.144 4.205 4.350 -0.002 0.000 0.192 22 E C 1.989 178.534 176.600 -0.092 0.000 0.991 22 E CA 1.020 57.387 56.400 -0.056 0.000 0.799 22 E CB -0.062 29.615 29.700 -0.038 0.000 0.748 22 E HN 0.074 nan 8.360 nan 0.000 0.449 23 V N 1.196 121.004 119.914 -0.177 0.000 2.515 23 V HA -0.129 3.990 4.120 -0.002 0.000 0.250 23 V C 2.457 178.462 176.094 -0.148 0.000 1.058 23 V CA 1.723 63.866 62.300 -0.261 0.000 1.064 23 V CB -0.685 30.896 31.823 -0.403 0.000 0.675 23 V HN 0.533 nan 8.190 nan 0.000 0.461 24 G N 0.282 109.028 108.800 -0.091 0.000 2.421 24 G HA2 -0.159 3.799 3.960 -0.002 0.000 0.216 24 G HA3 -0.159 3.799 3.960 -0.002 0.000 0.216 24 G C 1.649 176.521 174.900 -0.047 0.000 1.171 24 G CA 0.904 45.973 45.100 -0.050 0.000 0.775 24 G HN 0.562 nan 8.290 nan 0.000 0.543 25 G N 0.276 109.052 108.800 -0.040 0.000 2.422 25 G HA2 -0.133 3.825 3.960 -0.002 0.000 0.218 25 G HA3 -0.133 3.825 3.960 -0.002 0.000 0.218 25 G C 1.670 176.551 174.900 -0.032 0.000 1.146 25 G CA 1.075 46.158 45.100 -0.030 0.000 0.769 25 G HN 0.373 nan 8.290 nan 0.000 0.547 26 E N 0.695 120.874 120.200 -0.035 0.000 2.047 26 E HA -0.051 4.298 4.350 -0.002 0.000 0.191 26 E C 2.999 179.575 176.600 -0.039 0.000 0.987 26 E CA 1.006 57.392 56.400 -0.023 0.000 0.799 26 E CB -0.400 29.306 29.700 0.010 0.000 0.752 26 E HN 0.336 nan 8.360 nan 0.000 0.449 27 A N 1.270 124.055 122.820 -0.059 0.000 1.877 27 A HA -0.170 4.149 4.320 -0.002 0.000 0.216 27 A C 2.251 179.813 177.584 -0.037 0.000 1.186 27 A CA 1.288 53.291 52.037 -0.057 0.000 0.620 27 A CB -0.683 18.268 19.000 -0.082 0.000 0.822 27 A HN 0.236 nan 8.150 nan 0.000 0.443 28 L N 0.088 121.289 121.223 -0.037 0.000 2.046 28 L HA -0.011 4.328 4.340 -0.002 0.000 0.208 28 L C 2.428 179.273 176.870 -0.042 0.000 1.077 28 L CA 2.265 57.086 54.840 -0.031 0.000 0.747 28 L CB -1.082 40.955 42.059 -0.037 0.000 0.896 28 L HN 0.323 nan 8.230 nan 0.000 0.432 29 G N -0.877 107.899 108.800 -0.041 0.000 2.459 29 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.217 29 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.217 29 G C 1.760 176.631 174.900 -0.049 0.000 1.183 29 G CA 0.784 45.859 45.100 -0.041 0.000 0.776 29 G HN 0.366 nan 8.290 nan 0.000 0.552 30 R N -0.499 119.970 120.500 -0.052 0.000 2.105 30 R HA -0.050 4.288 4.340 -0.002 0.000 0.239 30 R C 2.529 178.783 176.300 -0.076 0.000 1.135 30 R CA 1.193 57.249 56.100 -0.073 0.000 0.967 30 R CB -0.497 29.760 30.300 -0.072 0.000 0.861 30 R HN 0.391 nan 8.270 nan 0.000 0.442 31 L N 1.025 122.234 121.223 -0.023 0.000 2.042 31 L HA -0.170 4.169 4.340 -0.002 0.000 0.210 31 L C 1.917 178.777 176.870 -0.017 0.000 1.076 31 L CA 1.707 56.569 54.840 0.036 0.000 0.749 31 L CB -0.207 41.893 42.059 0.068 0.000 0.893 31 L HN 0.139 nan 8.230 nan 0.000 0.432 32 L N -1.907 119.298 121.223 -0.030 0.000 2.217 32 L HA -0.120 4.218 4.340 -0.002 0.000 0.211 32 L C 2.295 179.123 176.870 -0.069 0.000 1.107 32 L CA 0.489 55.311 54.840 -0.030 0.000 0.783 32 L CB -0.507 41.542 42.059 -0.017 0.000 0.919 32 L HN 0.141 nan 8.230 nan 0.000 0.442 33 V N -0.907 118.951 119.914 -0.094 0.000 2.346 33 V HA -0.151 3.967 4.120 -0.002 0.000 0.244 33 V C 2.317 178.298 176.094 -0.189 0.000 1.037 33 V CA 1.098 63.331 62.300 -0.112 0.000 1.029 33 V CB 0.204 31.968 31.823 -0.099 0.000 0.663 33 V HN 0.150 nan 8.190 nan 0.000 0.454 34 V N -1.449 118.284 119.914 -0.301 0.000 2.453 34 V HA -0.105 4.013 4.120 -0.002 0.000 0.247 34 V C 0.825 176.439 176.094 -0.801 0.000 1.048 34 V CA 1.301 63.267 62.300 -0.556 0.000 1.049 34 V CB -0.523 30.851 31.823 -0.748 0.000 0.672 34 V HN 0.606 nan 8.190 nan 0.000 0.457 35 Y N -0.551 119.536 120.300 -0.356 0.000 2.747 35 Y HA 0.667 5.215 4.550 -0.003 0.000 0.362 35 Y C 1.252 176.721 175.900 -0.718 0.000 1.026 35 Y CA -0.603 57.001 58.100 -0.828 0.000 1.135 35 Y CB 0.098 37.937 38.460 -1.035 0.000 1.175 35 Y HN 0.023 nan 8.280 nan 0.000 0.643 36 A N 0.889 123.562 122.820 -0.245 0.000 2.042 36 A HA -0.253 4.065 4.320 -0.002 0.000 0.222 36 A C 1.755 179.358 177.584 0.032 0.000 1.167 36 A CA 2.155 54.160 52.037 -0.053 0.000 0.649 36 A CB -0.932 18.094 19.000 0.042 0.000 0.809 36 A HN 0.996 nan 8.150 nan 0.000 0.457 37 W N 0.495 121.848 121.300 0.088 0.000 2.465 37 W HA -0.065 4.593 4.660 -0.003 0.000 0.268 37 W C 1.664 178.208 176.519 0.042 0.000 1.242 37 W CA 1.465 58.834 57.345 0.041 0.000 1.248 37 W CB -1.410 28.066 29.460 0.026 0.000 1.118 37 W HN 0.297 nan 8.180 nan 0.000 0.587 38 T N -1.423 113.037 114.554 -0.157 0.000 3.155 38 T HA -0.119 4.230 4.350 -0.002 0.000 0.264 38 T C 1.397 176.226 174.700 0.215 0.000 1.160 38 T CA 1.277 63.425 62.100 0.080 0.000 1.075 38 T CB -0.479 68.421 68.868 0.053 0.000 0.921 38 T HN 0.483 nan 8.240 nan 0.000 0.533 39 Q N 1.011 120.888 119.800 0.128 0.000 2.436 39 Q HA -0.004 4.335 4.340 -0.002 0.000 0.209 39 Q C 2.444 178.458 176.000 0.024 0.000 0.965 39 Q CA 0.634 56.541 55.803 0.174 0.000 0.910 39 Q CB -0.248 28.553 28.738 0.106 0.000 0.980 39 Q HN 0.765 nan 8.270 nan 0.000 0.491 40 R N -0.179 120.223 120.500 -0.163 0.000 2.211 40 R HA -0.143 4.196 4.340 -0.002 0.000 0.240 40 R C 0.793 176.760 176.300 -0.555 0.000 1.144 40 R CA 1.358 57.229 56.100 -0.382 0.000 0.992 40 R CB -0.348 29.628 30.300 -0.541 0.000 0.869 40 R HN 0.163 nan 8.270 nan 0.000 0.462 41 F N -0.457 119.289 119.950 -0.339 0.000 2.776 41 F HA 0.253 4.780 4.527 0.000 0.000 0.300 41 F C 0.336 175.552 175.800 -0.974 0.000 1.116 41 F CA -0.111 57.471 58.000 -0.697 0.000 1.375 41 F CB 0.392 38.785 39.000 -1.011 0.000 1.109 41 F HN -0.113 nan 8.300 nan 0.000 0.585 42 F N -0.202 119.648 119.950 -0.167 0.000 2.841 42 F HA 0.196 4.721 4.527 -0.003 0.000 0.358 42 F C 1.597 177.247 175.800 -0.250 0.000 1.261 42 F CA -1.000 56.709 58.000 -0.484 0.000 1.233 42 F CB -0.611 37.974 39.000 -0.692 0.000 1.008 42 F HN 0.030 nan 8.300 nan 0.000 0.507 43 E N -0.469 119.715 120.200 -0.026 0.000 2.338 43 E HA -0.149 4.200 4.350 -0.002 0.000 0.197 43 E C 1.684 178.342 176.600 0.097 0.000 1.007 43 E CA 1.424 57.846 56.400 0.036 0.000 0.849 43 E CB -0.175 29.526 29.700 0.001 0.000 0.774 43 E HN 0.364 nan 8.360 nan 0.000 0.506 44 S N -0.164 115.611 115.700 0.126 0.000 2.561 44 S HA -0.005 4.464 4.470 -0.002 0.000 0.225 44 S C 1.221 176.055 174.600 0.390 0.000 0.977 44 S CA -0.117 58.211 58.200 0.214 0.000 0.926 44 S CB -0.339 62.987 63.200 0.210 0.000 0.769 44 S HN 0.169 nan 8.310 nan 0.000 0.533 45 F N 2.721 122.731 119.950 0.102 0.000 2.811 45 F HA 0.401 4.927 4.527 -0.002 0.000 0.301 45 F C 1.936 177.765 175.800 0.048 0.000 1.151 45 F CA -0.468 57.578 58.000 0.076 0.000 1.412 45 F CB -0.725 38.328 39.000 0.088 0.000 1.113 45 F HN 0.487 nan 8.300 nan 0.000 0.579 46 G N 0.098 109.030 108.800 0.221 0.000 2.481 46 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.230 46 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.230 46 G C -0.656 174.309 174.900 0.108 0.000 1.210 46 G CA -0.298 44.878 45.100 0.125 0.000 0.936 46 G HN 0.170 nan 8.290 nan 0.000 0.583 47 D N 1.278 121.723 120.400 0.075 0.000 2.346 47 D HA 0.429 5.068 4.640 -0.002 0.000 0.260 47 D C 1.121 177.459 176.300 0.062 0.000 1.252 47 D CA 0.205 54.239 54.000 0.057 0.000 0.895 47 D CB 0.095 40.917 40.800 0.037 0.000 1.097 47 D HN 0.462 nan 8.370 nan 0.000 0.489 48 L N 2.986 124.245 121.223 0.060 0.000 3.289 48 L HA 0.083 4.422 4.340 -0.002 0.000 0.291 48 L C 1.630 178.521 176.870 0.034 0.000 1.279 48 L CA -0.154 54.719 54.840 0.054 0.000 1.025 48 L CB 0.286 42.390 42.059 0.075 0.000 1.413 48 L HN 0.315 nan 8.230 nan 0.000 0.593 49 S N -1.838 113.878 115.700 0.028 0.000 2.446 49 S HA 0.019 4.488 4.470 -0.002 0.000 0.225 49 S C 1.034 175.640 174.600 0.010 0.000 1.016 49 S CA 0.544 58.756 58.200 0.020 0.000 0.943 49 S CB -0.230 62.981 63.200 0.019 0.000 0.786 49 S HN 0.467 nan 8.310 nan 0.000 0.508 50 T N -2.494 112.064 114.554 0.006 0.000 2.916 50 T HA 0.586 4.935 4.350 -0.002 0.000 0.292 50 T C -2.671 172.023 174.700 -0.009 0.000 1.064 50 T CA -1.928 60.170 62.100 -0.003 0.000 1.011 50 T CB 1.493 70.359 68.868 -0.004 0.000 1.152 50 T HN -0.241 nan 8.240 nan 0.000 0.510 51 P HA -0.098 nan 4.420 nan 0.000 0.214 51 P C 1.000 178.287 177.300 -0.021 0.000 1.163 51 P CA 1.243 64.327 63.100 -0.027 0.000 0.889 51 P CB -0.041 31.638 31.700 -0.035 0.000 0.790 52 D N -0.772 119.618 120.400 -0.018 0.000 2.144 52 D HA -0.129 4.510 4.640 -0.002 0.000 0.199 52 D C 1.970 178.264 176.300 -0.009 0.000 0.984 52 D CA 1.560 55.552 54.000 -0.015 0.000 0.834 52 D CB -0.813 39.979 40.800 -0.013 0.000 0.955 52 D HN 0.104 nan 8.370 nan 0.000 0.465 53 A N 0.668 123.486 122.820 -0.004 0.000 1.933 53 A HA -0.122 4.196 4.320 -0.002 0.000 0.218 53 A C 2.536 180.125 177.584 0.008 0.000 1.175 53 A CA 1.166 53.205 52.037 0.005 0.000 0.628 53 A CB -0.604 18.403 19.000 0.011 0.000 0.814 53 A HN 0.155 nan 8.150 nan 0.000 0.444 54 V N -0.197 119.719 119.914 0.004 0.000 2.283 54 V HA -0.219 3.899 4.120 -0.002 0.000 0.243 54 V C 2.633 178.724 176.094 -0.005 0.000 1.039 54 V CA 1.847 64.150 62.300 0.006 0.000 1.016 54 V CB -0.624 31.195 31.823 -0.005 0.000 0.650 54 V HN 0.479 nan 8.190 nan 0.000 0.449 55 M N 0.612 120.204 119.600 -0.015 0.000 2.213 55 M HA -0.022 4.457 4.480 -0.002 0.000 0.263 55 M C 2.075 178.365 176.300 -0.017 0.000 1.062 55 M CA 1.897 57.186 55.300 -0.019 0.000 1.105 55 M CB -1.552 31.034 32.600 -0.023 0.000 1.385 55 M HN 0.445 nan 8.290 nan 0.000 0.417 56 G N -0.221 108.571 108.800 -0.014 0.000 3.088 56 G HA2 -0.066 3.892 3.960 -0.002 0.000 0.217 56 G HA3 -0.066 3.892 3.960 -0.002 0.000 0.217 56 G C 0.613 175.502 174.900 -0.018 0.000 1.159 56 G CA -0.283 44.807 45.100 -0.016 0.000 0.760 56 G HN 0.383 nan 8.290 nan 0.000 0.550 57 N N 1.507 120.199 118.700 -0.014 0.000 2.414 57 N HA 0.063 4.802 4.740 -0.002 0.000 0.268 57 N C -1.401 174.079 175.510 -0.051 0.000 1.286 57 N CA -1.244 51.793 53.050 -0.021 0.000 0.896 57 N CB 1.951 40.441 38.487 0.005 0.000 1.093 57 N HN -0.056 nan 8.380 nan 0.000 0.480 58 P HA -0.075 nan 4.420 nan 0.000 0.220 58 P C 0.731 177.949 177.300 -0.137 0.000 1.148 58 P CA 1.368 64.421 63.100 -0.079 0.000 0.803 58 P CB 0.362 32.021 31.700 -0.068 0.000 0.782 59 K N -0.639 119.623 120.400 -0.230 0.000 2.155 59 K HA -0.021 4.298 4.320 -0.002 0.000 0.203 59 K C 1.943 178.271 176.600 -0.453 0.000 1.052 59 K CA 0.857 56.850 56.287 -0.489 0.000 0.948 59 K CB -0.596 31.389 32.500 -0.858 0.000 0.728 59 K HN -0.013 nan 8.250 nan 0.000 0.448 60 V N 1.910 121.715 119.914 -0.182 0.000 2.358 60 V HA -0.240 3.879 4.120 -0.002 0.000 0.246 60 V C 2.008 178.100 176.094 -0.002 0.000 1.047 60 V CA 1.673 63.978 62.300 0.008 0.000 1.035 60 V CB -0.318 31.522 31.823 0.029 0.000 0.658 60 V HN 0.272 nan 8.190 nan 0.000 0.452 61 K N 0.279 120.658 120.400 -0.035 0.000 2.057 61 K HA -0.141 4.178 4.320 -0.002 0.000 0.207 61 K C 2.288 178.883 176.600 -0.008 0.000 1.049 61 K CA 1.549 57.822 56.287 -0.022 0.000 0.931 61 K CB -0.408 32.074 32.500 -0.029 0.000 0.714 61 K HN 0.473 nan 8.250 nan 0.000 0.440 62 A N 0.777 123.584 122.820 -0.022 0.000 1.930 62 A HA -0.195 4.124 4.320 -0.002 0.000 0.217 62 A C 1.926 179.562 177.584 0.087 0.000 1.175 62 A CA 1.592 53.633 52.037 0.008 0.000 0.627 62 A CB -0.632 18.351 19.000 -0.028 0.000 0.815 62 A HN 0.305 nan 8.150 nan 0.000 0.443 63 H N -0.215 118.852 119.070 -0.004 0.000 2.389 63 H HA 0.020 4.574 4.556 -0.002 0.000 0.299 63 H C 2.212 177.597 175.328 0.095 0.000 1.081 63 H CA 1.417 57.528 56.048 0.105 0.000 1.345 63 H CB -0.607 29.312 29.762 0.261 0.000 1.393 63 H HN 0.343 nan 8.280 nan 0.000 0.520 64 G N 0.513 109.322 108.800 0.014 0.000 2.440 64 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.218 64 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.218 64 G C 1.720 176.602 174.900 -0.029 0.000 1.154 64 G CA 0.993 46.069 45.100 -0.040 0.000 0.767 64 G HN 0.491 nan 8.290 nan 0.000 0.552 65 K N 0.641 121.040 120.400 -0.001 0.000 2.097 65 K HA -0.059 4.259 4.320 -0.002 0.000 0.205 65 K C 2.348 178.971 176.600 0.039 0.000 1.050 65 K CA 1.527 57.827 56.287 0.021 0.000 0.938 65 K CB -0.207 32.307 32.500 0.023 0.000 0.718 65 K HN 0.322 nan 8.250 nan 0.000 0.442 66 K N 0.475 120.889 120.400 0.023 0.000 2.062 66 K HA -0.069 4.249 4.320 -0.002 0.000 0.205 66 K C 1.917 178.537 176.600 0.034 0.000 1.051 66 K CA 1.099 57.413 56.287 0.046 0.000 0.941 66 K CB 0.088 32.639 32.500 0.085 0.000 0.719 66 K HN 0.017 nan 8.250 nan 0.000 0.440 67 V N 1.884 121.760 119.914 -0.063 0.000 2.295 67 V HA -0.253 3.866 4.120 -0.002 0.000 0.246 67 V C 2.353 178.514 176.094 0.112 0.000 1.049 67 V CA 1.525 63.821 62.300 -0.007 0.000 1.024 67 V CB -0.283 31.485 31.823 -0.092 0.000 0.648 67 V HN 0.392 nan 8.190 nan 0.000 0.447 68 L N -0.081 121.205 121.223 0.104 0.000 2.217 68 L HA -0.014 4.325 4.340 -0.002 0.000 0.211 68 L C 2.482 179.542 176.870 0.317 0.000 1.107 68 L CA 1.419 56.385 54.840 0.209 0.000 0.783 68 L CB -0.922 41.225 42.059 0.147 0.000 0.919 68 L HN 0.494 nan 8.230 nan 0.000 0.442 69 G N -0.429 108.500 108.800 0.216 0.000 2.421 69 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.216 69 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.216 69 G C 1.714 176.745 174.900 0.219 0.000 1.171 69 G CA 0.779 46.004 45.100 0.208 0.000 0.775 69 G HN 0.477 nan 8.290 nan 0.000 0.543 70 A N 0.289 123.238 122.820 0.216 0.000 1.933 70 A HA 0.066 4.385 4.320 -0.002 0.000 0.218 70 A C 2.168 179.950 177.584 0.330 0.000 1.175 70 A CA 1.546 53.721 52.037 0.230 0.000 0.628 70 A CB -0.541 18.616 19.000 0.262 0.000 0.814 70 A HN 0.416 nan 8.150 nan 0.000 0.444 71 F N 1.687 121.763 119.950 0.211 0.000 2.134 71 F HA -0.190 4.336 4.527 -0.002 0.000 0.299 71 F C 2.531 178.368 175.800 0.062 0.000 1.097 71 F CA 1.975 60.083 58.000 0.179 0.000 1.264 71 F CB -0.238 38.819 39.000 0.095 0.000 1.001 71 F HN 0.230 nan 8.300 nan 0.000 0.479 72 S N 0.209 116.075 115.700 0.277 0.000 2.368 72 S HA -0.221 4.248 4.470 -0.002 0.000 0.225 72 S C 1.516 176.105 174.600 -0.018 0.000 1.030 72 S CA 1.485 59.755 58.200 0.116 0.000 0.999 72 S CB -0.621 62.859 63.200 0.468 0.000 0.844 72 S HN 0.424 nan 8.310 nan 0.000 0.459 73 D N 1.539 121.969 120.400 0.049 0.000 2.149 73 D HA -0.044 4.595 4.640 -0.002 0.000 0.198 73 D C 2.136 178.404 176.300 -0.053 0.000 0.990 73 D CA 1.283 55.288 54.000 0.010 0.000 0.839 73 D CB -0.861 39.935 40.800 -0.007 0.000 0.948 73 D HN 0.477 nan 8.370 nan 0.000 0.460 74 G N 0.336 109.047 108.800 -0.147 0.000 2.432 74 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.219 74 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.219 74 G C 1.556 176.325 174.900 -0.218 0.000 1.135 74 G CA 0.147 45.136 45.100 -0.186 0.000 0.767 74 G HN 0.285 nan 8.290 nan 0.000 0.550 75 L N 0.493 121.499 121.223 -0.361 0.000 2.456 75 L HA 0.067 4.405 4.340 -0.002 0.000 0.224 75 L C 2.935 179.652 176.870 -0.254 0.000 1.148 75 L CA 0.588 55.191 54.840 -0.395 0.000 0.825 75 L CB -0.131 41.572 42.059 -0.593 0.000 0.937 75 L HN 0.328 nan 8.230 nan 0.000 0.450 76 A N -1.626 121.071 122.820 -0.205 0.000 2.238 76 A HA -0.010 4.308 4.320 -0.002 0.000 0.210 76 A C 0.541 177.819 177.584 -0.511 0.000 1.179 76 A CA 0.333 52.196 52.037 -0.290 0.000 0.827 76 A CB -0.404 18.441 19.000 -0.259 0.000 0.856 76 A HN 0.473 nan 8.150 nan 0.000 0.488 77 H N -1.023 117.950 119.070 -0.161 0.000 2.674 77 H HA 0.358 4.913 4.556 -0.002 0.000 0.235 77 H C 0.832 176.074 175.328 -0.142 0.000 1.330 77 H CA -0.343 55.617 56.048 -0.147 0.000 1.052 77 H CB 0.165 29.824 29.762 -0.171 0.000 1.954 77 H HN 0.223 nan 8.280 nan 0.000 0.566 78 L N -0.187 120.982 121.223 -0.090 0.000 2.261 78 L HA -0.159 4.180 4.340 -0.002 0.000 0.216 78 L C 1.029 177.856 176.870 -0.071 0.000 1.114 78 L CA 1.192 55.972 54.840 -0.100 0.000 0.777 78 L CB 0.087 42.062 42.059 -0.140 0.000 0.910 78 L HN 0.418 nan 8.230 nan 0.000 0.440 79 D N -0.820 119.547 120.400 -0.056 0.000 2.340 79 D HA -0.029 4.609 4.640 -0.002 0.000 0.220 79 D C 0.503 176.784 176.300 -0.031 0.000 1.039 79 D CA 0.582 54.554 54.000 -0.047 0.000 0.866 79 D CB 0.038 40.810 40.800 -0.047 0.000 0.913 79 D HN 0.137 nan 8.370 nan 0.000 0.523 80 N N 0.383 119.072 118.700 -0.018 0.000 2.673 80 N HA 0.128 4.866 4.740 -0.002 0.000 0.265 80 N C 0.667 176.148 175.510 -0.048 0.000 1.709 80 N CA -0.060 52.969 53.050 -0.034 0.000 0.792 80 N CB 0.066 38.535 38.487 -0.030 0.000 1.286 80 N HN -0.101 nan 8.380 nan 0.000 0.506 81 L N 0.254 121.461 121.223 -0.026 0.000 2.056 81 L HA -0.032 4.306 4.340 -0.002 0.000 0.207 81 L C 2.012 178.920 176.870 0.062 0.000 1.078 81 L CA 1.011 55.882 54.840 0.052 0.000 0.749 81 L CB -0.042 42.056 42.059 0.065 0.000 0.901 81 L HN 0.337 nan 8.230 nan 0.000 0.433 82 K N -0.131 120.224 120.400 -0.075 0.000 2.026 82 K HA -0.134 4.184 4.320 -0.002 0.000 0.208 82 K C 2.091 178.633 176.600 -0.098 0.000 1.048 82 K CA 1.410 57.555 56.287 -0.238 0.000 0.929 82 K CB -0.460 31.732 32.500 -0.513 0.000 0.713 82 K HN 0.384 nan 8.250 nan 0.000 0.439 83 G N 0.485 109.235 108.800 -0.084 0.000 2.402 83 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.216 83 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.216 83 G C 1.475 176.317 174.900 -0.096 0.000 1.162 83 G CA 1.183 46.252 45.100 -0.051 0.000 0.777 83 G HN 0.210 nan 8.290 nan 0.000 0.539 84 T N 0.867 115.299 114.554 -0.204 0.000 2.720 84 T HA -0.100 4.249 4.350 -0.002 0.000 0.268 84 T C 1.578 176.016 174.700 -0.437 0.000 1.037 84 T CA 1.003 62.849 62.100 -0.423 0.000 1.144 84 T CB -0.267 68.242 68.868 -0.598 0.000 0.864 84 T HN 0.231 nan 8.240 nan 0.000 0.444 85 F N 0.445 120.363 119.950 -0.053 0.000 2.664 85 F HA 0.544 5.070 4.527 -0.002 0.000 0.303 85 F C 1.941 177.773 175.800 0.053 0.000 1.092 85 F CA -0.835 57.153 58.000 -0.021 0.000 1.305 85 F CB -0.512 38.455 39.000 -0.055 0.000 1.054 85 F HN 0.077 nan 8.300 nan 0.000 0.565 86 A N 0.363 123.314 122.820 0.219 0.000 1.865 86 A HA -0.242 4.077 4.320 -0.002 0.000 0.217 86 A C 2.400 180.052 177.584 0.113 0.000 1.191 86 A CA 2.650 54.822 52.037 0.225 0.000 0.623 86 A CB -1.294 17.832 19.000 0.209 0.000 0.826 86 A HN 0.391 nan 8.150 nan 0.000 0.444 87 T N -2.209 112.393 114.554 0.080 0.000 2.821 87 T HA -0.083 4.266 4.350 -0.002 0.000 0.267 87 T C 1.676 176.435 174.700 0.098 0.000 1.046 87 T CA 1.389 63.526 62.100 0.061 0.000 1.139 87 T CB -0.343 68.546 68.868 0.035 0.000 0.871 87 T HN 0.079 nan 8.240 nan 0.000 0.454 88 L N 1.516 122.831 121.223 0.153 0.000 2.093 88 L HA 0.100 4.438 4.340 -0.002 0.000 0.208 88 L C 2.948 179.977 176.870 0.265 0.000 1.085 88 L CA 1.264 56.250 54.840 0.242 0.000 0.755 88 L CB -1.480 40.751 42.059 0.286 0.000 0.904 88 L HN 0.406 nan 8.230 nan 0.000 0.435 89 S N -0.739 115.063 115.700 0.170 0.000 2.353 89 S HA -0.229 4.239 4.470 -0.002 0.000 0.222 89 S C 1.913 176.557 174.600 0.074 0.000 1.035 89 S CA 1.599 59.891 58.200 0.153 0.000 1.025 89 S CB -0.122 63.151 63.200 0.121 0.000 0.902 89 S HN 0.498 nan 8.310 nan 0.000 0.440 90 E N 0.164 120.375 120.200 0.018 0.000 2.070 90 E HA -0.204 4.144 4.350 -0.002 0.000 0.197 90 E C 2.148 178.710 176.600 -0.063 0.000 1.004 90 E CA 1.526 57.902 56.400 -0.041 0.000 0.805 90 E CB -0.357 29.338 29.700 -0.009 0.000 0.744 90 E HN 0.466 nan 8.360 nan 0.000 0.451 91 L N 0.497 121.723 121.223 0.004 0.000 2.012 91 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 91 L C 2.129 178.932 176.870 -0.111 0.000 1.073 91 L CA 1.969 56.782 54.840 -0.045 0.000 0.748 91 L CB -0.309 41.743 42.059 -0.010 0.000 0.891 91 L HN 0.121 nan 8.230 nan 0.000 0.431 92 H N -2.155 116.891 119.070 -0.040 0.000 2.421 92 H HA -0.179 4.375 4.556 -0.003 0.000 0.298 92 H C 2.323 177.558 175.328 -0.155 0.000 1.087 92 H CA 1.721 57.783 56.048 0.023 0.000 1.330 92 H CB -0.496 29.462 29.762 0.326 0.000 1.388 92 H HN 0.562 nan 8.280 nan 0.000 0.526 93 C N 0.345 119.390 119.300 -0.424 0.000 2.587 93 C HA -0.084 4.375 4.460 -0.002 0.000 0.282 93 C C 2.171 176.903 174.990 -0.429 0.000 1.277 93 C CA 1.071 59.588 59.018 -0.835 0.000 1.702 93 C CB -0.436 26.469 27.740 -1.392 0.000 2.113 93 C HN 0.555 nan 8.230 nan 0.000 0.490 94 D N 0.152 120.352 120.400 -0.333 0.000 2.194 94 D HA -0.012 4.626 4.640 -0.002 0.000 0.204 94 D C 2.061 178.157 176.300 -0.341 0.000 0.964 94 D CA 1.078 54.949 54.000 -0.216 0.000 0.846 94 D CB -0.229 40.528 40.800 -0.071 0.000 0.962 94 D HN 0.394 nan 8.370 nan 0.000 0.490 95 K N -0.201 119.966 120.400 -0.387 0.000 2.262 95 K HA 0.282 4.601 4.320 -0.002 0.000 0.200 95 K C 1.991 178.248 176.600 -0.572 0.000 1.058 95 K CA 0.221 56.274 56.287 -0.390 0.000 0.974 95 K CB 0.063 32.444 32.500 -0.200 0.000 0.910 95 K HN 0.043 nan 8.250 nan 0.000 0.484 96 L N 0.182 121.117 121.223 -0.480 0.000 2.477 96 L HA 0.120 4.458 4.340 -0.002 0.000 0.220 96 L C -0.392 176.372 176.870 -0.177 0.000 1.106 96 L CA 0.027 54.680 54.840 -0.312 0.000 0.851 96 L CB -0.367 41.516 42.059 -0.293 0.000 0.994 96 L HN 0.389 nan 8.230 nan 0.000 0.462 97 H N -0.740 118.329 119.070 -0.003 0.000 2.756 97 H HA -0.102 4.453 4.556 -0.002 0.000 0.315 97 H C -0.297 175.115 175.328 0.140 0.000 1.210 97 H CA 0.130 56.216 56.048 0.064 0.000 1.150 97 H CB -2.157 27.648 29.762 0.072 0.000 1.463 97 H HN 0.074 nan 8.280 nan 0.000 0.427 98 V N 1.488 121.473 119.914 0.119 0.000 2.385 98 V HA 0.029 4.148 4.120 -0.002 0.000 0.269 98 V C 1.046 177.148 176.094 0.015 0.000 1.043 98 V CA -0.560 61.675 62.300 -0.109 0.000 0.906 98 V CB 1.694 33.333 31.823 -0.306 0.000 0.995 98 V HN 0.298 nan 8.190 nan 0.000 0.467 99 D N 7.839 128.256 120.400 0.029 0.000 2.472 99 D HA 0.052 4.691 4.640 -0.002 0.000 0.248 99 D C -1.438 174.628 176.300 -0.390 0.000 1.174 99 D CA -1.566 52.396 54.000 -0.065 0.000 0.883 99 D CB 1.740 42.568 40.800 0.047 0.000 1.149 99 D HN 0.237 nan 8.370 nan 0.000 0.488 100 P HA -0.156 nan 4.420 nan 0.000 0.220 100 P C 0.984 178.010 177.300 -0.456 0.000 1.144 100 P CA 0.835 63.523 63.100 -0.687 0.000 0.800 100 P CB 0.266 31.686 31.700 -0.466 0.000 0.772 101 E N 0.369 120.408 120.200 -0.269 0.000 2.219 101 E HA -0.219 4.130 4.350 -0.002 0.000 0.198 101 E C 1.467 177.967 176.600 -0.167 0.000 0.998 101 E CA 1.548 57.861 56.400 -0.146 0.000 0.818 101 E CB -1.086 28.576 29.700 -0.063 0.000 0.741 101 E HN 0.295 nan 8.360 nan 0.000 0.477 102 N N -1.077 117.450 118.700 -0.288 0.000 2.223 102 N HA -0.130 4.608 4.740 -0.002 0.000 0.185 102 N C 1.065 176.469 175.510 -0.177 0.000 1.016 102 N CA 1.271 54.175 53.050 -0.243 0.000 0.863 102 N CB -0.194 38.119 38.487 -0.290 0.000 0.983 102 N HN 0.170 nan 8.380 nan 0.000 0.429 103 F N 0.981 120.888 119.950 -0.072 0.000 2.234 103 F HA 0.045 4.571 4.527 -0.001 0.000 0.299 103 F C 2.098 177.861 175.800 -0.061 0.000 1.087 103 F CA 0.662 58.610 58.000 -0.086 0.000 1.340 103 F CB -0.432 38.488 39.000 -0.134 0.000 1.031 103 F HN -0.026 nan 8.300 nan 0.000 0.500 104 R N 0.155 120.702 120.500 0.078 0.000 2.073 104 R HA -0.036 4.303 4.340 -0.002 0.000 0.229 104 R C 2.210 178.512 176.300 0.002 0.000 1.120 104 R CA 1.024 57.147 56.100 0.039 0.000 0.967 104 R CB -0.725 29.580 30.300 0.008 0.000 0.862 104 R HN 0.304 nan 8.270 nan 0.000 0.436 105 L N 0.638 121.825 121.223 -0.059 0.000 2.017 105 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 105 L C 2.464 179.322 176.870 -0.019 0.000 1.073 105 L CA 0.869 55.627 54.840 -0.137 0.000 0.745 105 L CB -0.459 41.411 42.059 -0.316 0.000 0.894 105 L HN 0.166 nan 8.230 nan 0.000 0.432 106 L N 0.217 121.452 121.223 0.020 0.000 2.083 106 L HA -0.097 4.242 4.340 -0.002 0.000 0.209 106 L C 2.349 179.235 176.870 0.027 0.000 1.083 106 L CA 2.041 56.907 54.840 0.042 0.000 0.752 106 L CB -0.958 41.140 42.059 0.065 0.000 0.899 106 L HN 0.153 nan 8.230 nan 0.000 0.433 107 G N -0.765 108.062 108.800 0.045 0.000 2.446 107 G HA2 -0.315 3.643 3.960 -0.002 0.000 0.217 107 G HA3 -0.315 3.643 3.960 -0.002 0.000 0.217 107 G C 1.439 176.383 174.900 0.073 0.000 1.168 107 G CA 0.882 46.018 45.100 0.059 0.000 0.771 107 G HN 0.448 nan 8.290 nan 0.000 0.551 108 N N 0.232 118.976 118.700 0.074 0.000 2.188 108 N HA -0.068 4.670 4.740 -0.002 0.000 0.184 108 N C 2.317 177.881 175.510 0.090 0.000 1.018 108 N CA 0.861 53.967 53.050 0.094 0.000 0.858 108 N CB -0.395 38.148 38.487 0.093 0.000 0.989 108 N HN 0.190 nan 8.380 nan 0.000 0.426 109 V N 1.373 121.338 119.914 0.086 0.000 2.358 109 V HA -0.160 3.958 4.120 -0.002 0.000 0.246 109 V C 2.336 178.432 176.094 0.003 0.000 1.047 109 V CA 0.933 63.270 62.300 0.062 0.000 1.035 109 V CB -0.475 31.393 31.823 0.074 0.000 0.658 109 V HN 0.192 nan 8.190 nan 0.000 0.452 110 L N -0.041 121.172 121.223 -0.016 0.000 2.079 110 L HA -0.121 4.218 4.340 -0.002 0.000 0.210 110 L C 2.338 179.170 176.870 -0.063 0.000 1.081 110 L CA 1.849 56.648 54.840 -0.067 0.000 0.752 110 L CB -0.516 41.470 42.059 -0.122 0.000 0.896 110 L HN 0.127 nan 8.230 nan 0.000 0.433 111 V N -1.112 118.810 119.914 0.013 0.000 2.295 111 V HA -0.359 3.760 4.120 -0.002 0.000 0.246 111 V C 2.625 178.683 176.094 -0.060 0.000 1.049 111 V CA 1.926 64.252 62.300 0.043 0.000 1.024 111 V CB -0.835 31.114 31.823 0.211 0.000 0.648 111 V HN 0.652 nan 8.190 nan 0.000 0.447 112 C N -0.714 118.583 119.300 -0.005 0.000 2.413 112 C HA -0.113 4.346 4.460 -0.002 0.000 0.277 112 C C 2.748 177.701 174.990 -0.060 0.000 1.265 112 C CA 0.756 59.763 59.018 -0.019 0.000 1.752 112 C CB -0.950 26.791 27.740 0.001 0.000 1.998 112 C HN 0.441 nan 8.230 nan 0.000 0.489 113 V N 0.946 120.816 119.914 -0.073 0.000 2.343 113 V HA -0.205 3.913 4.120 -0.002 0.000 0.247 113 V C 2.343 178.364 176.094 -0.121 0.000 1.051 113 V CA 1.779 64.053 62.300 -0.044 0.000 1.036 113 V CB -0.558 31.206 31.823 -0.098 0.000 0.654 113 V HN 0.565 nan 8.190 nan 0.000 0.451 114 L N -0.044 120.998 121.223 -0.302 0.000 2.083 114 L HA -0.138 4.200 4.340 -0.002 0.000 0.209 114 L C 2.718 179.274 176.870 -0.523 0.000 1.083 114 L CA 1.490 56.075 54.840 -0.424 0.000 0.752 114 L CB -0.785 40.888 42.059 -0.642 0.000 0.899 114 L HN 0.358 nan 8.230 nan 0.000 0.433 115 A N -1.023 121.391 122.820 -0.677 0.000 1.902 115 A HA -0.276 4.043 4.320 -0.002 0.000 0.217 115 A C 2.260 179.829 177.584 -0.025 0.000 1.181 115 A CA 1.650 53.483 52.037 -0.338 0.000 0.623 115 A CB -0.946 18.013 19.000 -0.068 0.000 0.818 115 A HN 0.511 nan 8.150 nan 0.000 0.443 116 H N -1.657 117.353 119.070 -0.100 0.000 2.353 116 H HA -0.151 4.404 4.556 -0.002 0.000 0.300 116 H C 2.015 177.270 175.328 -0.121 0.000 1.090 116 H CA 1.746 57.752 56.048 -0.069 0.000 1.327 116 H CB -0.112 29.623 29.762 -0.043 0.000 1.383 116 H HN 0.691 nan 8.280 nan 0.000 0.508 117 H N -1.217 117.637 119.070 -0.360 0.000 2.363 117 H HA -0.086 4.468 4.556 -0.003 0.000 0.301 117 H C 1.571 176.546 175.328 -0.589 0.000 1.074 117 H CA 1.102 56.796 56.048 -0.591 0.000 1.354 117 H CB 0.115 29.409 29.762 -0.781 0.000 1.397 117 H HN 0.343 nan 8.280 nan 0.000 0.516 118 F N 0.243 120.173 119.950 -0.033 0.000 2.754 118 F HA 0.167 4.693 4.527 -0.002 0.000 0.297 118 F C 1.922 177.738 175.800 0.025 0.000 1.122 118 F CA 0.585 58.583 58.000 -0.002 0.000 1.400 118 F CB -0.034 38.985 39.000 0.031 0.000 1.117 118 F HN 0.234 nan 8.300 nan 0.000 0.587 119 G N 1.859 110.750 108.800 0.152 0.000 2.611 119 G HA2 -0.450 3.509 3.960 -0.002 0.000 0.301 119 G HA3 -0.450 3.509 3.960 -0.002 0.000 0.301 119 G C 1.530 176.543 174.900 0.189 0.000 1.233 119 G CA 0.764 45.940 45.100 0.127 0.000 0.993 119 G HN 0.251 nan 8.290 nan 0.000 0.553 120 K N 1.064 121.547 120.400 0.138 0.000 2.059 120 K HA -0.196 4.123 4.320 -0.002 0.000 0.212 120 K C 2.062 178.750 176.600 0.146 0.000 1.050 120 K CA 2.485 58.847 56.287 0.124 0.000 0.927 120 K CB -0.893 31.657 32.500 0.084 0.000 0.714 120 K HN 0.752 nan 8.250 nan 0.000 0.447 121 E N -0.130 120.170 120.200 0.166 0.000 2.273 121 E HA -0.142 4.206 4.350 -0.002 0.000 0.198 121 E C -0.251 176.456 176.600 0.178 0.000 1.002 121 E CA 0.289 56.773 56.400 0.141 0.000 0.828 121 E CB -0.123 29.658 29.700 0.135 0.000 0.747 121 E HN 0.285 nan 8.360 nan 0.000 0.491 122 F N 2.078 122.075 119.950 0.078 0.000 2.541 122 F HA 0.101 4.627 4.527 -0.002 0.000 0.351 122 F C 0.212 176.055 175.800 0.072 0.000 1.209 122 F CA -0.489 57.555 58.000 0.073 0.000 1.277 122 F CB -0.263 38.808 39.000 0.119 0.000 1.632 122 F HN -0.216 nan 8.300 nan 0.000 0.619 123 T N 1.976 116.488 114.554 -0.069 0.000 2.813 123 T HA 0.219 4.568 4.350 -0.002 0.000 0.297 123 T C -1.606 172.990 174.700 -0.173 0.000 1.036 123 T CA -1.431 60.626 62.100 -0.072 0.000 1.044 123 T CB 1.053 69.895 68.868 -0.043 0.000 0.993 123 T HN 0.174 nan 8.240 nan 0.000 0.535 124 P HA -0.054 nan 4.420 nan 0.000 0.216 124 P C -1.425 175.812 177.300 -0.106 0.000 1.157 124 P CA 1.422 64.471 63.100 -0.085 0.000 0.880 124 P CB -1.250 30.433 31.700 -0.029 0.000 0.791 125 P HA -0.098 nan 4.420 nan 0.000 0.216 125 P C 1.611 178.850 177.300 -0.102 0.000 1.150 125 P CA 1.037 64.094 63.100 -0.072 0.000 0.837 125 P CB -0.456 31.215 31.700 -0.048 0.000 0.786 126 V N 0.002 119.821 119.914 -0.160 0.000 2.427 126 V HA -0.240 3.878 4.120 -0.002 0.000 0.248 126 V C 2.742 178.687 176.094 -0.247 0.000 1.051 126 V CA 1.810 64.011 62.300 -0.164 0.000 1.048 126 V CB -1.205 30.516 31.823 -0.169 0.000 0.666 126 V HN 0.197 nan 8.190 nan 0.000 0.456 127 Q N 0.304 119.778 119.800 -0.544 0.000 2.084 127 Q HA -0.222 4.117 4.340 -0.002 0.000 0.202 127 Q C 2.240 178.220 176.000 -0.033 0.000 0.978 127 Q CA 2.055 57.600 55.803 -0.430 0.000 0.844 127 Q CB -0.286 28.237 28.738 -0.359 0.000 0.898 127 Q HN 0.602 nan 8.270 nan 0.000 0.426 128 A N 0.810 123.600 122.820 -0.050 0.000 1.940 128 A HA -0.140 4.179 4.320 -0.002 0.000 0.219 128 A C 2.263 179.855 177.584 0.013 0.000 1.176 128 A CA 1.778 53.816 52.037 0.001 0.000 0.631 128 A CB -0.892 18.100 19.000 -0.013 0.000 0.814 128 A HN 0.587 nan 8.150 nan 0.000 0.446 129 A N -1.648 121.163 122.820 -0.015 0.000 1.873 129 A HA -0.022 4.296 4.320 -0.002 0.000 0.215 129 A C 2.070 179.608 177.584 -0.077 0.000 1.186 129 A CA 1.418 53.416 52.037 -0.064 0.000 0.616 129 A CB -0.783 18.146 19.000 -0.119 0.000 0.823 129 A HN 0.537 nan 8.150 nan 0.000 0.442 130 Y N 0.547 120.883 120.300 0.060 0.000 2.224 130 Y HA -0.225 4.323 4.550 -0.002 0.000 0.289 130 Y C 2.841 178.824 175.900 0.139 0.000 1.146 130 Y CA 1.809 60.000 58.100 0.152 0.000 1.182 130 Y CB -0.086 38.558 38.460 0.306 0.000 0.983 130 Y HN 0.341 nan 8.280 nan 0.000 0.524 131 Q N 0.361 120.299 119.800 0.229 0.000 2.084 131 Q HA -0.194 4.144 4.340 -0.002 0.000 0.202 131 Q C 2.054 178.117 176.000 0.104 0.000 0.978 131 Q CA 1.454 57.356 55.803 0.165 0.000 0.844 131 Q CB -0.310 28.502 28.738 0.123 0.000 0.898 131 Q HN 0.511 nan 8.270 nan 0.000 0.426 132 K N 0.028 120.463 120.400 0.058 0.000 2.057 132 K HA -0.083 4.236 4.320 -0.002 0.000 0.207 132 K C 2.234 178.839 176.600 0.009 0.000 1.049 132 K CA 1.165 57.466 56.287 0.024 0.000 0.931 132 K CB -0.092 32.407 32.500 -0.002 0.000 0.714 132 K HN -0.032 nan 8.250 nan 0.000 0.440 133 V N 1.458 121.367 119.914 -0.008 0.000 2.295 133 V HA -0.232 3.886 4.120 -0.002 0.000 0.246 133 V C 2.383 178.513 176.094 0.061 0.000 1.049 133 V CA 1.936 64.215 62.300 -0.034 0.000 1.024 133 V CB -0.503 31.246 31.823 -0.124 0.000 0.648 133 V HN 0.254 nan 8.190 nan 0.000 0.447 134 V N -0.703 119.317 119.914 0.177 0.000 2.407 134 V HA -0.136 3.983 4.120 -0.002 0.000 0.248 134 V C 2.451 178.609 176.094 0.106 0.000 1.055 134 V CA 1.899 64.328 62.300 0.215 0.000 1.049 134 V CB -1.394 30.569 31.823 0.233 0.000 0.662 134 V HN 0.385 nan 8.190 nan 0.000 0.455 135 A N 1.388 124.253 122.820 0.074 0.000 1.898 135 A HA 0.104 4.423 4.320 -0.002 0.000 0.216 135 A C 2.401 179.991 177.584 0.010 0.000 1.181 135 A CA 1.816 53.878 52.037 0.043 0.000 0.620 135 A CB -1.471 17.553 19.000 0.040 0.000 0.819 135 A HN 0.685 nan 8.150 nan 0.000 0.442 136 G N -0.511 108.286 108.800 -0.005 0.000 2.421 136 G HA2 -0.128 3.830 3.960 -0.002 0.000 0.216 136 G HA3 -0.128 3.830 3.960 -0.002 0.000 0.216 136 G C 1.509 176.365 174.900 -0.073 0.000 1.171 136 G CA 1.273 46.352 45.100 -0.034 0.000 0.775 136 G HN 0.308 nan 8.290 nan 0.000 0.543 137 V N 1.452 121.306 119.914 -0.100 0.000 2.358 137 V HA -0.093 4.026 4.120 -0.002 0.000 0.246 137 V C 3.310 179.230 176.094 -0.291 0.000 1.047 137 V CA 1.933 64.081 62.300 -0.252 0.000 1.035 137 V CB -0.712 30.975 31.823 -0.228 0.000 0.658 137 V HN 0.479 nan 8.190 nan 0.000 0.452 138 A N 0.351 123.096 122.820 -0.124 0.000 1.902 138 A HA -0.228 4.091 4.320 -0.002 0.000 0.217 138 A C 2.056 179.607 177.584 -0.054 0.000 1.181 138 A CA 2.067 54.065 52.037 -0.065 0.000 0.623 138 A CB -0.645 18.392 19.000 0.061 0.000 0.818 138 A HN 0.578 nan 8.150 nan 0.000 0.443 139 N N 0.374 119.052 118.700 -0.037 0.000 2.188 139 N HA -0.064 4.674 4.740 -0.002 0.000 0.184 139 N C 1.837 177.352 175.510 0.008 0.000 1.018 139 N CA 1.510 54.557 53.050 -0.004 0.000 0.858 139 N CB -0.554 37.933 38.487 -0.000 0.000 0.989 139 N HN 0.466 nan 8.380 nan 0.000 0.426 140 A N 0.799 123.589 122.820 -0.049 0.000 1.898 140 A HA -0.008 4.311 4.320 -0.002 0.000 0.216 140 A C 2.279 179.910 177.584 0.078 0.000 1.181 140 A CA 0.816 52.856 52.037 0.006 0.000 0.620 140 A CB -0.676 18.328 19.000 0.007 0.000 0.819 140 A HN 0.223 nan 8.150 nan 0.000 0.442 141 L N -0.974 120.123 121.223 -0.210 0.000 2.275 141 L HA -0.106 4.232 4.340 -0.002 0.000 0.215 141 L C 2.667 179.546 176.870 0.016 0.000 1.119 141 L CA 0.793 55.440 54.840 -0.321 0.000 0.790 141 L CB -0.182 41.207 42.059 -1.116 0.000 0.919 141 L HN 0.436 nan 8.230 nan 0.000 0.443 142 A N -0.951 121.916 122.820 0.078 0.000 2.238 142 A HA -0.105 4.213 4.320 -0.002 0.000 0.210 142 A C 1.902 179.621 177.584 0.225 0.000 1.179 142 A CA 0.564 52.648 52.037 0.079 0.000 0.827 142 A CB -0.717 18.264 19.000 -0.032 0.000 0.856 142 A HN 0.645 nan 8.150 nan 0.000 0.488 143 H N -1.182 117.972 119.070 0.141 0.000 2.462 143 H HA 0.132 4.687 4.556 -0.002 0.000 0.292 143 H C 1.160 176.597 175.328 0.182 0.000 1.049 143 H CA 1.559 57.684 56.048 0.129 0.000 1.334 143 H CB 0.158 29.967 29.762 0.079 0.000 1.404 143 H HN 0.092 nan 8.280 nan 0.000 0.544 144 K N 0.654 120.919 120.400 -0.225 0.000 2.417 144 K HA 0.048 4.367 4.320 -0.002 0.000 0.196 144 K C -0.757 175.905 176.600 0.102 0.000 1.023 144 K CA -0.193 55.997 56.287 -0.161 0.000 1.122 144 K CB -0.099 32.259 32.500 -0.238 0.000 0.850 144 K HN 0.323 nan 8.250 nan 0.000 0.521 145 Y N 1.482 121.787 120.300 0.008 0.000 2.411 145 Y HA 0.059 4.607 4.550 -0.003 0.000 0.333 145 Y C 1.102 177.028 175.900 0.042 0.000 1.186 145 Y CA -0.072 58.022 58.100 -0.010 0.000 1.381 145 Y CB 0.503 38.966 38.460 0.005 0.000 1.273 145 Y HN 0.273 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.138 119.070 0.113 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.092 56.048 0.072 0.000 1.023 146 H CB 0.000 29.778 29.762 0.026 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496