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 1r5a_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTVLYYLPAS PPCRSVLLLA KMIGVELDLK VLNIMEGEQL KPDFVELNPQ DATA SEQUENCE HCIPTMDDHG LVLWESRVIL SYLVSAYGKD ENLYPKDFRS RAIVDQRLHF DATA SEQUENCE DLGTLYQRVV DYYFPTIHLG AHLDQTKKAK LAEALGWFEA MLKQYQWSAA DATA SEQUENCE NHFTIADIAL CVTVSQIEAF QFDLHPYPRV RAWLLKCKDE LEGHGYKEIN DATA SEQUENCE ETGAETLAGL FRSK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.732 174.700 0.053 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 2 T CB 0.000 68.848 68.868 -0.033 0.000 0.612 3 T N 2.585 117.153 114.554 0.023 0.000 2.823 3 T HA 0.642 4.992 4.350 -0.000 0.000 0.279 3 T C 0.284 174.992 174.700 0.012 0.000 0.998 3 T CA -0.674 61.477 62.100 0.085 0.000 0.994 3 T CB 1.469 70.415 68.868 0.131 0.000 0.960 3 T HN 0.766 nan 8.240 nan 0.000 0.448 4 V N 3.871 123.794 119.914 0.016 0.000 2.649 4 V HA 0.514 4.634 4.120 -0.000 0.000 0.292 4 V C -0.249 175.825 176.094 -0.033 0.000 1.055 4 V CA -0.582 61.679 62.300 -0.065 0.000 1.023 4 V CB 1.198 32.975 31.823 -0.077 0.000 0.992 4 V HN 0.663 nan 8.190 nan 0.000 0.480 5 L N 5.131 126.269 121.223 -0.142 0.000 2.482 5 L HA 0.523 4.863 4.340 -0.000 0.000 0.269 5 L C -1.314 175.510 176.870 -0.076 0.000 0.967 5 L CA -0.178 54.645 54.840 -0.029 0.000 0.851 5 L CB 1.613 43.633 42.059 -0.066 0.000 1.242 5 L HN 0.533 nan 8.230 nan 0.000 0.404 6 Y N 5.817 126.212 120.300 0.159 0.000 2.365 6 Y HA 0.511 5.061 4.550 -0.000 0.000 0.340 6 Y C -0.108 175.937 175.900 0.242 0.000 1.016 6 Y CA 0.049 58.244 58.100 0.158 0.000 1.196 6 Y CB 0.515 39.026 38.460 0.084 0.000 1.167 6 Y HN 0.600 nan 8.280 nan 0.000 0.509 7 Y N 1.337 121.676 120.300 0.064 0.000 2.829 7 Y HA 0.836 5.386 4.550 0.000 0.000 0.322 7 Y C -2.366 173.540 175.900 0.011 0.000 1.357 7 Y CA -1.871 56.257 58.100 0.047 0.000 1.081 7 Y CB 1.557 40.038 38.460 0.035 0.000 1.339 7 Y HN 0.350 nan 8.280 nan 0.000 0.469 8 L N 2.454 123.413 121.223 -0.439 0.000 2.482 8 L HA 0.556 4.896 4.340 -0.000 0.000 0.269 8 L C -2.404 174.219 176.870 -0.410 0.000 0.967 8 L CA -2.088 52.437 54.840 -0.525 0.000 0.851 8 L CB 2.246 44.182 42.059 -0.204 0.000 1.242 8 L HN 0.444 nan 8.230 nan 0.000 0.404 9 P HA -0.269 nan 4.420 nan 0.000 0.219 9 P C 1.286 178.558 177.300 -0.047 0.000 1.161 9 P CA 2.605 65.626 63.100 -0.133 0.000 0.909 9 P CB 0.232 31.867 31.700 -0.108 0.000 0.793 10 A N -0.863 121.915 122.820 -0.070 0.000 2.019 10 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 10 A C 1.482 179.069 177.584 0.006 0.000 1.164 10 A CA 0.916 52.931 52.037 -0.036 0.000 0.644 10 A CB -1.370 17.604 19.000 -0.044 0.000 0.805 10 A HN 0.276 nan 8.150 nan 0.000 0.449 11 S N 0.451 116.164 115.700 0.021 0.000 2.546 11 S HA 0.153 4.623 4.470 -0.000 0.000 0.290 11 S C -1.265 173.395 174.600 0.100 0.000 1.262 11 S CA -0.852 57.401 58.200 0.090 0.000 1.083 11 S CB 0.594 63.847 63.200 0.089 0.000 0.859 11 S HN 0.177 nan 8.310 nan 0.000 0.495 12 P HA -0.047 nan 4.420 nan 0.000 0.215 12 P C -1.592 175.697 177.300 -0.018 0.000 1.157 12 P CA 1.145 64.293 63.100 0.080 0.000 0.868 12 P CB -0.651 31.164 31.700 0.192 0.000 0.788 13 P HA -0.089 nan 4.420 nan 0.000 0.217 13 P C 1.145 178.463 177.300 0.030 0.000 1.150 13 P CA 1.241 64.308 63.100 -0.056 0.000 0.832 13 P CB -0.504 31.186 31.700 -0.017 0.000 0.787 14 C N -0.957 118.395 119.300 0.086 0.000 2.440 14 C HA -0.036 4.424 4.460 -0.000 0.000 0.278 14 C C 2.606 177.665 174.990 0.115 0.000 1.295 14 C CA 0.653 59.756 59.018 0.142 0.000 1.738 14 C CB -1.484 26.391 27.740 0.224 0.000 1.987 14 C HN 0.256 nan 8.230 nan 0.000 0.492 15 R N 0.787 121.334 120.500 0.079 0.000 2.148 15 R HA -0.078 4.262 4.340 -0.000 0.000 0.227 15 R C 2.299 178.620 176.300 0.035 0.000 1.103 15 R CA 1.392 57.521 56.100 0.050 0.000 0.983 15 R CB -0.332 29.976 30.300 0.014 0.000 0.874 15 R HN 0.482 nan 8.270 nan 0.000 0.451 16 S N 0.581 116.295 115.700 0.023 0.000 2.343 16 S HA -0.122 4.348 4.470 -0.000 0.000 0.219 16 S C 2.156 176.778 174.600 0.036 0.000 1.033 16 S CA 1.431 59.644 58.200 0.022 0.000 1.014 16 S CB -0.272 62.922 63.200 -0.011 0.000 0.915 16 S HN 0.063 nan 8.310 nan 0.000 0.435 17 V N 2.244 122.182 119.914 0.040 0.000 2.324 17 V HA -0.209 3.911 4.120 -0.000 0.000 0.250 17 V C 2.200 178.318 176.094 0.041 0.000 1.060 17 V CA 1.670 63.998 62.300 0.048 0.000 1.042 17 V CB -0.866 30.993 31.823 0.061 0.000 0.650 17 V HN 0.367 nan 8.190 nan 0.000 0.450 18 L N -1.202 120.041 121.223 0.034 0.000 2.056 18 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 18 L C 2.439 179.331 176.870 0.037 0.000 1.078 18 L CA 1.025 55.873 54.840 0.014 0.000 0.749 18 L CB -0.624 41.444 42.059 0.015 0.000 0.901 18 L HN 0.249 nan 8.230 nan 0.000 0.433 19 L N -0.494 120.762 121.223 0.054 0.000 1.970 19 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 19 L C 2.464 179.394 176.870 0.101 0.000 1.071 19 L CA 1.704 56.595 54.840 0.085 0.000 0.751 19 L CB -1.395 40.725 42.059 0.101 0.000 0.889 19 L HN 0.258 nan 8.230 nan 0.000 0.432 20 L N 0.025 121.302 121.223 0.091 0.000 1.990 20 L HA -0.258 4.082 4.340 -0.000 0.000 0.213 20 L C 2.589 179.515 176.870 0.093 0.000 1.072 20 L CA 2.499 57.396 54.840 0.095 0.000 0.755 20 L CB -1.069 41.032 42.059 0.070 0.000 0.889 20 L HN 0.313 nan 8.230 nan 0.000 0.432 21 A N 0.051 122.914 122.820 0.072 0.000 1.892 21 A HA -0.325 3.995 4.320 -0.000 0.000 0.218 21 A C 2.360 179.972 177.584 0.047 0.000 1.188 21 A CA 2.447 54.517 52.037 0.055 0.000 0.631 21 A CB -0.619 18.397 19.000 0.026 0.000 0.822 21 A HN 0.524 nan 8.150 nan 0.000 0.447 22 K N -0.857 119.575 120.400 0.053 0.000 2.097 22 K HA -0.045 4.275 4.320 -0.000 0.000 0.205 22 K C 2.056 178.711 176.600 0.091 0.000 1.050 22 K CA 1.705 58.023 56.287 0.051 0.000 0.938 22 K CB -0.298 32.237 32.500 0.059 0.000 0.718 22 K HN 0.514 nan 8.250 nan 0.000 0.442 23 M N 0.557 120.258 119.600 0.168 0.000 2.132 23 M HA -0.063 4.417 4.480 -0.000 0.000 0.263 23 M C 1.394 177.801 176.300 0.177 0.000 1.065 23 M CA 1.649 57.126 55.300 0.294 0.000 1.122 23 M CB -0.037 32.709 32.600 0.242 0.000 1.365 23 M HN 0.294 nan 8.290 nan 0.000 0.411 24 I N -2.994 117.647 120.570 0.119 0.000 3.855 24 I HA 0.421 4.591 4.170 -0.000 0.000 0.327 24 I C 0.904 177.055 176.117 0.058 0.000 1.359 24 I CA 0.286 61.642 61.300 0.093 0.000 1.142 24 I CB -0.784 37.279 38.000 0.104 0.000 1.041 24 I HN 0.465 nan 8.210 nan 0.000 0.403 25 G N 1.743 110.562 108.800 0.032 0.000 2.221 25 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.265 25 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.265 25 G C 0.052 174.929 174.900 -0.038 0.000 1.041 25 G CA 0.244 45.340 45.100 -0.006 0.000 0.807 25 G HN 0.343 nan 8.290 nan 0.000 0.502 26 V N 0.735 120.627 119.914 -0.036 0.000 2.389 26 V HA 0.384 4.504 4.120 -0.000 0.000 0.264 26 V C 0.751 176.789 176.094 -0.093 0.000 1.049 26 V CA -0.111 62.124 62.300 -0.108 0.000 0.932 26 V CB 1.342 33.131 31.823 -0.057 0.000 1.011 26 V HN 0.602 nan 8.190 nan 0.000 0.475 27 E N 6.079 126.210 120.200 -0.116 0.000 2.376 27 E HA 0.296 4.646 4.350 -0.000 0.000 0.266 27 E C -1.032 175.516 176.600 -0.086 0.000 1.009 27 E CA -0.044 56.303 56.400 -0.088 0.000 0.902 27 E CB 0.583 30.234 29.700 -0.080 0.000 0.972 27 E HN 0.622 nan 8.360 nan 0.000 0.439 28 L N 4.086 125.256 121.223 -0.088 0.000 2.322 28 L HA 0.331 4.671 4.340 -0.000 0.000 0.281 28 L C -0.514 176.283 176.870 -0.122 0.000 1.014 28 L CA -1.102 53.675 54.840 -0.105 0.000 0.815 28 L CB 1.644 43.619 42.059 -0.139 0.000 1.247 28 L HN 0.642 nan 8.230 nan 0.000 0.421 29 D N 4.152 124.481 120.400 -0.118 0.000 2.441 29 D HA 0.332 4.972 4.640 -0.000 0.000 0.221 29 D C -0.467 175.724 176.300 -0.181 0.000 1.156 29 D CA -0.180 53.745 54.000 -0.125 0.000 0.896 29 D CB 0.512 41.248 40.800 -0.106 0.000 1.028 29 D HN 0.269 nan 8.370 nan 0.000 0.509 30 L N 3.722 124.828 121.223 -0.195 0.000 2.349 30 L HA 0.359 4.699 4.340 -0.000 0.000 0.275 30 L C 0.590 177.392 176.870 -0.114 0.000 1.115 30 L CA -0.219 54.474 54.840 -0.245 0.000 0.820 30 L CB 0.760 42.625 42.059 -0.323 0.000 1.135 30 L HN 0.249 nan 8.230 nan 0.000 0.445 31 K N 2.936 123.292 120.400 -0.073 0.000 2.656 31 K HA 0.348 4.668 4.320 -0.000 0.000 0.241 31 K C -1.144 175.545 176.600 0.147 0.000 0.967 31 K CA -0.581 55.672 56.287 -0.056 0.000 0.946 31 K CB 2.087 34.352 32.500 -0.392 0.000 1.164 31 K HN 0.247 nan 8.250 nan 0.000 0.459 32 V N 3.507 123.511 119.914 0.149 0.000 2.655 32 V HA 0.048 4.168 4.120 -0.000 0.000 0.300 32 V C -0.071 175.990 176.094 -0.054 0.000 1.044 32 V CA -0.225 62.059 62.300 -0.026 0.000 1.095 32 V CB 0.567 32.318 31.823 -0.120 0.000 0.952 32 V HN 0.491 nan 8.190 nan 0.000 0.485 33 L N 5.374 126.531 121.223 -0.110 0.000 2.366 33 L HA 0.403 4.743 4.340 -0.000 0.000 0.266 33 L C 0.246 177.030 176.870 -0.144 0.000 1.010 33 L CA -0.033 54.725 54.840 -0.137 0.000 0.879 33 L CB 1.026 42.959 42.059 -0.210 0.000 1.228 33 L HN 0.637 nan 8.230 nan 0.000 0.439 34 N N 4.886 123.512 118.700 -0.123 0.000 2.434 34 N HA 0.042 4.782 4.740 -0.000 0.000 0.273 34 N C 1.239 176.690 175.510 -0.099 0.000 1.210 34 N CA 0.240 53.225 53.050 -0.108 0.000 0.992 34 N CB 0.410 38.844 38.487 -0.088 0.000 1.355 34 N HN 0.676 nan 8.380 nan 0.000 0.495 35 I N 2.492 123.007 120.570 -0.092 0.000 2.454 35 I HA -0.270 3.900 4.170 -0.000 0.000 0.254 35 I C 2.283 178.354 176.117 -0.078 0.000 1.156 35 I CA 0.749 62.005 61.300 -0.074 0.000 1.433 35 I CB -0.024 37.952 38.000 -0.040 0.000 1.082 35 I HN 0.537 nan 8.210 nan 0.000 0.432 36 M N 0.799 120.350 119.600 -0.081 0.000 2.117 36 M HA -0.211 4.269 4.480 -0.000 0.000 0.262 36 M C 1.720 177.975 176.300 -0.074 0.000 1.065 36 M CA 1.896 57.146 55.300 -0.084 0.000 1.114 36 M CB -0.011 32.545 32.600 -0.074 0.000 1.361 36 M HN 0.111 nan 8.290 nan 0.000 0.408 37 E N -0.440 119.718 120.200 -0.070 0.000 2.489 37 E HA 0.131 4.481 4.350 -0.000 0.000 0.193 37 E C 0.818 177.378 176.600 -0.067 0.000 1.057 37 E CA 0.382 56.744 56.400 -0.062 0.000 0.866 37 E CB 0.047 29.713 29.700 -0.058 0.000 0.916 37 E HN 0.779 nan 8.360 nan 0.000 0.500 38 G N 2.095 110.850 108.800 -0.076 0.000 2.176 38 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.252 38 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.252 38 G C 0.536 175.381 174.900 -0.090 0.000 1.024 38 G CA 0.498 45.548 45.100 -0.083 0.000 0.755 38 G HN 0.376 nan 8.290 nan 0.000 0.507 39 E N -0.256 119.887 120.200 -0.096 0.000 2.204 39 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 39 E C 2.508 179.025 176.600 -0.139 0.000 0.990 39 E CA 1.207 57.544 56.400 -0.106 0.000 0.821 39 E CB -0.073 29.559 29.700 -0.113 0.000 0.750 39 E HN 0.796 nan 8.360 nan 0.000 0.477 40 Q N 1.083 120.788 119.800 -0.159 0.000 2.364 40 Q HA -0.130 4.210 4.340 -0.000 0.000 0.207 40 Q C 1.762 177.781 176.000 0.032 0.000 0.970 40 Q CA 1.020 56.747 55.803 -0.127 0.000 0.888 40 Q CB -0.217 28.502 28.738 -0.032 0.000 0.951 40 Q HN 0.386 nan 8.270 nan 0.000 0.469 41 L N 0.390 121.546 121.223 -0.112 0.000 2.554 41 L HA 0.141 4.481 4.340 -0.000 0.000 0.226 41 L C 0.724 177.540 176.870 -0.089 0.000 1.137 41 L CA 0.091 54.814 54.840 -0.196 0.000 0.863 41 L CB -0.121 41.803 42.059 -0.226 0.000 0.985 41 L HN 0.022 nan 8.230 nan 0.000 0.451 42 K N 0.847 121.229 120.400 -0.030 0.000 2.436 42 K HA 0.019 4.339 4.320 -0.000 0.000 0.275 42 K C -1.402 175.207 176.600 0.015 0.000 0.999 42 K CA -1.263 55.019 56.287 -0.008 0.000 0.980 42 K CB 0.531 33.032 32.500 0.001 0.000 0.919 42 K HN -0.236 nan 8.250 nan 0.000 0.484 43 P HA -0.254 nan 4.420 nan 0.000 0.219 43 P C 0.237 177.534 177.300 -0.005 0.000 1.158 43 P CA 1.459 64.553 63.100 -0.009 0.000 0.895 43 P CB 0.206 31.901 31.700 -0.009 0.000 0.792 44 D N -2.577 117.833 120.400 0.017 0.000 2.269 44 D HA -0.095 4.545 4.640 -0.000 0.000 0.208 44 D C 1.563 177.875 176.300 0.021 0.000 0.963 44 D CA 0.713 54.724 54.000 0.019 0.000 0.864 44 D CB -0.550 40.273 40.800 0.039 0.000 0.936 44 D HN 0.181 nan 8.370 nan 0.000 0.505 45 F N 0.801 120.678 119.950 -0.122 0.000 2.262 45 F HA -0.044 4.482 4.527 -0.000 0.000 0.292 45 F C 2.017 177.708 175.800 -0.181 0.000 1.081 45 F CA 0.515 58.394 58.000 -0.202 0.000 1.355 45 F CB -0.178 38.698 39.000 -0.207 0.000 1.069 45 F HN -0.257 nan 8.300 nan 0.000 0.506 46 V N 0.209 120.054 119.914 -0.115 0.000 2.720 46 V HA -0.248 3.872 4.120 -0.000 0.000 0.256 46 V C 2.032 177.999 176.094 -0.212 0.000 1.082 46 V CA 2.013 64.213 62.300 -0.168 0.000 1.101 46 V CB -0.728 31.067 31.823 -0.047 0.000 0.693 46 V HN 0.332 nan 8.190 nan 0.000 0.479 47 E N -0.506 119.593 120.200 -0.169 0.000 2.230 47 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 47 E C 1.995 178.483 176.600 -0.187 0.000 0.987 47 E CA 0.512 56.833 56.400 -0.133 0.000 0.841 47 E CB 0.040 29.696 29.700 -0.074 0.000 0.783 47 E HN 0.436 nan 8.360 nan 0.000 0.481 48 L N 0.771 121.814 121.223 -0.301 0.000 2.068 48 L HA 0.028 4.368 4.340 -0.000 0.000 0.204 48 L C 0.473 177.062 176.870 -0.468 0.000 1.076 48 L CA 1.487 56.119 54.840 -0.347 0.000 0.753 48 L CB 0.153 41.942 42.059 -0.450 0.000 0.910 48 L HN -0.096 nan 8.230 nan 0.000 0.439 49 N N -1.386 116.825 118.700 -0.815 0.000 2.540 49 N HA 0.215 4.955 4.740 -0.000 0.000 0.275 49 N C -2.222 172.776 175.510 -0.853 0.000 1.053 49 N CA -1.469 50.921 53.050 -1.100 0.000 0.876 49 N CB 1.736 39.344 38.487 -1.465 0.000 1.284 49 N HN -0.167 nan 8.380 nan 0.000 0.518 50 P HA -0.245 nan 4.420 nan 0.000 0.215 50 P C 0.852 177.932 177.300 -0.367 0.000 1.163 50 P CA 1.339 64.246 63.100 -0.322 0.000 0.894 50 P CB 0.205 31.815 31.700 -0.150 0.000 0.791 51 Q N -0.659 118.805 119.800 -0.560 0.000 2.515 51 Q HA -0.123 4.217 4.340 -0.000 0.000 0.212 51 Q C -0.236 175.234 176.000 -0.883 0.000 0.970 51 Q CA 0.166 55.605 55.803 -0.606 0.000 0.941 51 Q CB -1.106 27.395 28.738 -0.395 0.000 0.998 51 Q HN 0.451 nan 8.270 nan 0.000 0.518 52 H N -2.653 116.159 119.070 -0.430 0.000 2.284 52 H HA -0.219 4.337 4.556 -0.000 0.000 0.322 52 H C -1.047 174.328 175.328 0.079 0.000 0.973 52 H CA 0.463 56.397 56.048 -0.190 0.000 1.076 52 H CB -2.861 26.892 29.762 -0.015 0.000 1.596 52 H HN 0.336 nan 8.280 nan 0.000 0.361 53 C N 0.528 119.837 119.300 0.015 0.000 3.044 53 C HA 0.933 5.393 4.460 -0.000 0.000 0.315 53 C C 0.565 175.696 174.990 0.235 0.000 1.320 53 C CA -0.909 58.183 59.018 0.123 0.000 1.582 53 C CB 1.445 29.189 27.740 0.006 0.000 2.039 53 C HN 0.987 nan 8.230 nan 0.000 0.466 54 I N -1.406 119.286 120.570 0.204 0.000 2.785 54 I HA 0.775 4.945 4.170 -0.000 0.000 0.302 54 I C -2.655 173.579 176.117 0.195 0.000 1.069 54 I CA -2.267 59.170 61.300 0.228 0.000 1.045 54 I CB 2.053 40.160 38.000 0.177 0.000 1.236 54 I HN 0.565 nan 8.210 nan 0.000 0.429 55 P HA 0.206 nan 4.420 nan 0.000 0.275 55 P C -0.704 176.780 177.300 0.307 0.000 1.228 55 P CA 0.089 63.339 63.100 0.251 0.000 0.786 55 P CB 1.200 33.020 31.700 0.200 0.000 0.927 56 T N 3.230 118.012 114.554 0.380 0.000 2.881 56 T HA 0.445 4.795 4.350 -0.000 0.000 0.291 56 T C -0.241 174.708 174.700 0.415 0.000 0.990 56 T CA -0.433 61.914 62.100 0.412 0.000 0.976 56 T CB 0.771 69.896 68.868 0.427 0.000 0.970 56 T HN 0.426 nan 8.240 nan 0.000 0.438 57 M N 3.010 122.783 119.600 0.289 0.000 2.404 57 M HA 0.520 5.000 4.480 -0.000 0.000 0.338 57 M C -1.388 175.034 176.300 0.203 0.000 1.150 57 M CA -0.496 54.935 55.300 0.218 0.000 1.016 57 M CB 1.351 34.017 32.600 0.110 0.000 1.672 57 M HN 0.403 nan 8.290 nan 0.000 0.448 58 D N 3.322 123.848 120.400 0.210 0.000 2.378 58 D HA 0.192 4.832 4.640 -0.000 0.000 0.265 58 D C -1.604 174.795 176.300 0.165 0.000 1.229 58 D CA -0.217 53.895 54.000 0.186 0.000 0.914 58 D CB 0.818 41.768 40.800 0.250 0.000 1.140 58 D HN 0.620 nan 8.370 nan 0.000 0.516 59 D N 2.179 122.683 120.400 0.173 0.000 2.494 59 D HA 0.094 4.734 4.640 -0.000 0.000 0.217 59 D C -0.042 176.482 176.300 0.373 0.000 1.153 59 D CA 0.042 54.222 54.000 0.301 0.000 0.954 59 D CB -0.343 40.674 40.800 0.363 0.000 1.034 59 D HN 0.386 nan 8.370 nan 0.000 0.518 60 H N 2.400 121.537 119.070 0.111 0.000 2.672 60 H HA -0.215 4.341 4.556 -0.000 0.000 0.325 60 H C 1.285 176.663 175.328 0.083 0.000 1.158 60 H CA 0.604 56.708 56.048 0.093 0.000 1.134 60 H CB -1.022 28.802 29.762 0.103 0.000 1.553 60 H HN 0.774 nan 8.280 nan 0.000 0.419 61 G N -0.404 108.484 108.800 0.147 0.000 2.336 61 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.233 61 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.233 61 G C 0.263 175.221 174.900 0.096 0.000 1.053 61 G CA 0.112 45.278 45.100 0.109 0.000 0.625 61 G HN 0.449 nan 8.290 nan 0.000 0.511 62 L N 3.101 124.389 121.223 0.108 0.000 2.515 62 L HA 0.607 4.947 4.340 -0.000 0.000 0.281 62 L C 0.592 177.470 176.870 0.014 0.000 1.131 62 L CA -0.552 54.315 54.840 0.045 0.000 0.905 62 L CB 0.481 42.563 42.059 0.040 0.000 1.246 62 L HN 0.173 nan 8.230 nan 0.000 0.463 63 V N 6.439 126.369 119.914 0.027 0.000 2.607 63 V HA 0.546 4.666 4.120 -0.000 0.000 0.289 63 V C -0.006 176.093 176.094 0.008 0.000 1.053 63 V CA -0.554 61.788 62.300 0.070 0.000 0.996 63 V CB 1.481 33.376 31.823 0.120 0.000 0.995 63 V HN 0.722 nan 8.190 nan 0.000 0.476 64 L N 4.950 126.209 121.223 0.060 0.000 2.672 64 L HA 0.708 5.048 4.340 -0.000 0.000 0.256 64 L C -1.715 175.235 176.870 0.134 0.000 0.946 64 L CA -0.248 54.539 54.840 -0.087 0.000 0.889 64 L CB 1.953 43.842 42.059 -0.284 0.000 1.441 64 L HN 0.850 nan 8.230 nan 0.000 0.418 65 W N 2.637 123.900 121.300 -0.062 0.000 3.032 65 W HA 0.919 5.579 4.660 0.000 0.000 0.341 65 W C -1.258 175.243 176.519 -0.031 0.000 1.202 65 W CA -0.641 56.690 57.345 -0.024 0.000 1.132 65 W CB 1.290 30.739 29.460 -0.018 0.000 1.465 65 W HN 0.644 nan 8.180 nan 0.000 0.576 66 E N 0.858 121.171 120.200 0.188 0.000 7.440 66 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 66 E C 1.037 177.649 176.600 0.019 0.000 0.906 66 E CA 0.601 57.039 56.400 0.063 0.000 1.678 66 E CB -0.948 28.709 29.700 -0.071 0.000 0.896 66 E HN 0.805 nan 8.360 nan 0.000 0.268 67 S N 2.546 118.267 115.700 0.035 0.000 2.406 67 S HA -0.338 4.132 4.470 -0.000 0.000 0.242 67 S C 1.575 176.160 174.600 -0.026 0.000 1.079 67 S CA 1.825 60.031 58.200 0.010 0.000 1.133 67 S CB -0.223 62.965 63.200 -0.020 0.000 1.005 67 S HN 0.587 nan 8.310 nan 0.000 0.443 68 R N 0.494 120.959 120.500 -0.059 0.000 2.148 68 R HA 0.122 4.462 4.340 -0.000 0.000 0.227 68 R C 2.251 178.501 176.300 -0.084 0.000 1.103 68 R CA 1.130 57.184 56.100 -0.077 0.000 0.983 68 R CB -0.526 29.722 30.300 -0.087 0.000 0.874 68 R HN 0.409 nan 8.270 nan 0.000 0.451 69 V N 0.997 120.865 119.914 -0.076 0.000 2.591 69 V HA -0.128 3.992 4.120 -0.000 0.000 0.249 69 V C 2.066 178.142 176.094 -0.029 0.000 1.053 69 V CA 1.322 63.577 62.300 -0.075 0.000 1.068 69 V CB -0.240 31.512 31.823 -0.117 0.000 0.689 69 V HN 0.254 nan 8.190 nan 0.000 0.462 70 I N -0.401 120.163 120.570 -0.010 0.000 2.439 70 I HA -0.194 3.976 4.170 -0.000 0.000 0.251 70 I C 2.224 178.390 176.117 0.081 0.000 1.139 70 I CA 1.236 62.572 61.300 0.060 0.000 1.438 70 I CB -0.227 37.810 38.000 0.062 0.000 1.085 70 I HN 0.265 nan 8.210 nan 0.000 0.427 71 L N 0.381 121.599 121.223 -0.007 0.000 1.976 71 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 71 L C 2.915 179.702 176.870 -0.138 0.000 1.071 71 L CA 1.936 56.744 54.840 -0.053 0.000 0.746 71 L CB -0.978 41.022 42.059 -0.098 0.000 0.890 71 L HN 0.355 nan 8.230 nan 0.000 0.432 72 S N -0.590 114.942 115.700 -0.281 0.000 2.359 72 S HA -0.320 4.150 4.470 -0.000 0.000 0.224 72 S C 2.010 176.499 174.600 -0.185 0.000 1.035 72 S CA 1.512 59.392 58.200 -0.534 0.000 1.018 72 S CB -1.060 61.766 63.200 -0.624 0.000 0.876 72 S HN 0.458 nan 8.310 nan 0.000 0.448 73 Y N 2.682 122.894 120.300 -0.147 0.000 2.036 73 Y HA -0.118 4.432 4.550 0.000 0.000 0.273 73 Y C 2.234 178.088 175.900 -0.076 0.000 1.135 73 Y CA 1.849 59.899 58.100 -0.084 0.000 1.106 73 Y CB -0.761 37.664 38.460 -0.058 0.000 0.976 73 Y HN 0.209 nan 8.280 nan 0.000 0.483 74 L N -0.668 120.586 121.223 0.051 0.000 2.051 74 L HA -0.310 4.030 4.340 -0.000 0.000 0.214 74 L C 2.362 179.179 176.870 -0.088 0.000 1.076 74 L CA 1.550 56.405 54.840 0.026 0.000 0.758 74 L CB -0.866 41.322 42.059 0.215 0.000 0.890 74 L HN 0.236 nan 8.230 nan 0.000 0.433 75 V N -1.319 118.555 119.914 -0.068 0.000 2.515 75 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 75 V C 2.424 178.474 176.094 -0.072 0.000 1.058 75 V CA 1.933 64.216 62.300 -0.029 0.000 1.064 75 V CB -0.066 31.759 31.823 0.003 0.000 0.675 75 V HN 0.374 nan 8.190 nan 0.000 0.461 76 S N -0.140 115.470 115.700 -0.151 0.000 2.436 76 S HA 0.055 4.525 4.470 -0.000 0.000 0.228 76 S C 2.061 176.450 174.600 -0.351 0.000 1.014 76 S CA 1.037 59.140 58.200 -0.163 0.000 0.950 76 S CB -0.059 63.071 63.200 -0.116 0.000 0.784 76 S HN 0.629 nan 8.310 nan 0.000 0.504 77 A N -0.074 122.357 122.820 -0.647 0.000 1.984 77 A HA 0.198 4.518 4.320 -0.000 0.000 0.214 77 A C 1.055 177.991 177.584 -1.080 0.000 1.173 77 A CA 0.707 52.127 52.037 -1.029 0.000 0.673 77 A CB -0.185 17.826 19.000 -1.648 0.000 0.830 77 A HN 0.549 nan 8.150 nan 0.000 0.453 78 Y N -1.052 119.172 120.300 -0.128 0.000 2.672 78 Y HA 0.364 4.914 4.550 -0.000 0.000 0.252 78 Y C 1.410 177.290 175.900 -0.033 0.000 1.132 78 Y CA -1.003 57.057 58.100 -0.066 0.000 1.228 78 Y CB -0.503 37.929 38.460 -0.048 0.000 1.310 78 Y HN 0.209 nan 8.280 nan 0.000 0.549 79 G N 0.812 109.639 108.800 0.044 0.000 2.667 79 G HA2 0.399 4.359 3.960 -0.000 0.000 0.250 79 G HA3 0.399 4.359 3.960 -0.000 0.000 0.250 79 G C 0.343 175.271 174.900 0.046 0.000 1.212 79 G CA -0.012 45.121 45.100 0.056 0.000 0.874 79 G HN 0.088 nan 8.290 nan 0.000 0.561 80 K N -1.554 118.874 120.400 0.047 0.000 1.797 80 K HA 0.069 4.389 4.320 -0.000 0.000 0.307 80 K C 1.785 178.402 176.600 0.027 0.000 0.922 80 K CA 0.070 56.377 56.287 0.034 0.000 0.513 80 K CB 0.020 32.542 32.500 0.037 0.000 3.368 80 K HN 0.540 nan 8.250 nan 0.000 1.198 81 D N 1.443 121.857 120.400 0.024 0.000 2.228 81 D HA -0.168 4.472 4.640 -0.000 0.000 0.203 81 D C -0.153 176.158 176.300 0.018 0.000 0.988 81 D CA 1.349 55.358 54.000 0.016 0.000 0.864 81 D CB -0.132 40.678 40.800 0.016 0.000 0.928 81 D HN 0.288 nan 8.370 nan 0.000 0.469 82 E N 0.309 120.532 120.200 0.039 0.000 2.391 82 E HA 0.226 4.576 4.350 -0.000 0.000 0.255 82 E C 0.435 177.067 176.600 0.053 0.000 1.187 82 E CA -0.240 56.193 56.400 0.054 0.000 0.941 82 E CB 0.352 30.103 29.700 0.085 0.000 1.010 82 E HN 0.087 nan 8.360 nan 0.000 0.458 83 N N 1.325 120.073 118.700 0.079 0.000 2.733 83 N HA 0.095 4.835 4.740 -0.000 0.000 0.271 83 N C -0.492 175.154 175.510 0.226 0.000 1.720 83 N CA 0.080 53.189 53.050 0.098 0.000 0.803 83 N CB 0.222 38.698 38.487 -0.017 0.000 1.208 83 N HN 0.377 nan 8.380 nan 0.000 0.498 84 L N 0.700 122.027 121.223 0.173 0.000 2.610 84 L HA 0.112 4.452 4.340 -0.000 0.000 0.232 84 L C -0.269 176.716 176.870 0.193 0.000 1.149 84 L CA 0.522 55.443 54.840 0.134 0.000 0.872 84 L CB -0.253 41.868 42.059 0.103 0.000 0.992 84 L HN 0.326 nan 8.230 nan 0.000 0.447 85 Y N 0.199 120.515 120.300 0.027 0.000 2.477 85 Y HA 0.357 4.907 4.550 -0.000 0.000 0.332 85 Y C -2.624 173.291 175.900 0.024 0.000 1.151 85 Y CA -3.437 54.666 58.100 0.005 0.000 1.349 85 Y CB 0.651 39.108 38.460 -0.006 0.000 1.108 85 Y HN -0.130 nan 8.280 nan 0.000 0.567 86 P HA -0.027 nan 4.420 nan 0.000 0.261 86 P C 0.346 177.510 177.300 -0.227 0.000 1.173 86 P CA 0.303 63.341 63.100 -0.104 0.000 0.760 86 P CB 0.966 32.639 31.700 -0.046 0.000 0.783 87 K N 1.728 122.048 120.400 -0.134 0.000 2.103 87 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 87 K C 0.510 177.061 176.600 -0.081 0.000 1.052 87 K CA 0.922 57.141 56.287 -0.115 0.000 0.945 87 K CB -0.717 31.747 32.500 -0.059 0.000 0.722 87 K HN 0.449 nan 8.250 nan 0.000 0.443 88 D N 1.452 121.798 120.400 -0.089 0.000 2.472 88 D HA -0.084 4.556 4.640 -0.000 0.000 0.248 88 D C 1.010 177.222 176.300 -0.146 0.000 1.174 88 D CA -0.221 53.705 54.000 -0.123 0.000 0.883 88 D CB 0.264 40.961 40.800 -0.171 0.000 1.149 88 D HN 0.113 nan 8.370 nan 0.000 0.488 89 F N 3.456 123.353 119.950 -0.087 0.000 2.216 89 F HA -0.083 4.444 4.527 -0.000 0.000 0.300 89 F C 1.829 177.586 175.800 -0.071 0.000 1.085 89 F CA 0.640 58.586 58.000 -0.090 0.000 1.326 89 F CB -0.534 38.425 39.000 -0.068 0.000 1.027 89 F HN 0.246 nan 8.300 nan 0.000 0.497 90 R N 1.006 121.045 120.500 -0.768 0.000 2.105 90 R HA -0.092 4.248 4.340 -0.000 0.000 0.239 90 R C 2.197 178.376 176.300 -0.201 0.000 1.135 90 R CA 1.649 57.476 56.100 -0.455 0.000 0.967 90 R CB -0.884 29.096 30.300 -0.533 0.000 0.861 90 R HN 0.346 nan 8.270 nan 0.000 0.442 91 S N 0.494 116.076 115.700 -0.198 0.000 2.388 91 S HA -0.035 4.435 4.470 -0.000 0.000 0.223 91 S C 1.861 176.390 174.600 -0.118 0.000 1.034 91 S CA 0.644 58.766 58.200 -0.131 0.000 0.963 91 S CB -0.120 63.015 63.200 -0.110 0.000 0.827 91 S HN 0.284 nan 8.310 nan 0.000 0.481 92 R N 1.710 122.128 120.500 -0.136 0.000 2.105 92 R HA -0.098 4.242 4.340 -0.000 0.000 0.239 92 R C 2.266 178.538 176.300 -0.046 0.000 1.135 92 R CA 1.297 57.300 56.100 -0.162 0.000 0.967 92 R CB -0.503 29.635 30.300 -0.270 0.000 0.861 92 R HN 0.375 nan 8.270 nan 0.000 0.442 93 A N 1.440 124.248 122.820 -0.020 0.000 1.873 93 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 93 A C 2.031 179.605 177.584 -0.016 0.000 1.193 93 A CA 1.589 53.626 52.037 -0.001 0.000 0.629 93 A CB -0.522 18.491 19.000 0.021 0.000 0.826 93 A HN 0.301 nan 8.150 nan 0.000 0.447 94 I N -0.055 120.498 120.570 -0.028 0.000 2.208 94 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 94 I C 2.522 178.625 176.117 -0.023 0.000 1.097 94 I CA 1.204 62.488 61.300 -0.028 0.000 1.363 94 I CB -1.545 36.423 38.000 -0.053 0.000 1.051 94 I HN 0.141 nan 8.210 nan 0.000 0.413 95 V N 1.081 120.982 119.914 -0.022 0.000 2.427 95 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 95 V C 2.220 178.370 176.094 0.093 0.000 1.051 95 V CA 1.746 64.063 62.300 0.028 0.000 1.048 95 V CB -0.619 31.252 31.823 0.079 0.000 0.666 95 V HN 0.333 nan 8.190 nan 0.000 0.456 96 D N -0.503 119.958 120.400 0.102 0.000 2.084 96 D HA -0.182 4.458 4.640 -0.000 0.000 0.194 96 D C 2.206 178.535 176.300 0.048 0.000 0.990 96 D CA 1.206 55.271 54.000 0.108 0.000 0.826 96 D CB -0.451 40.373 40.800 0.039 0.000 0.971 96 D HN 0.326 nan 8.370 nan 0.000 0.453 97 Q N 0.859 120.640 119.800 -0.032 0.000 2.118 97 Q HA -0.215 4.124 4.340 -0.000 0.000 0.211 97 Q C 1.974 178.031 176.000 0.094 0.000 0.998 97 Q CA 1.457 57.246 55.803 -0.023 0.000 0.872 97 Q CB 0.005 28.724 28.738 -0.032 0.000 0.925 97 Q HN 0.194 nan 8.270 nan 0.000 0.414 98 R N -0.063 120.490 120.500 0.087 0.000 2.115 98 R HA -0.003 4.337 4.340 -0.000 0.000 0.230 98 R C 2.482 178.895 176.300 0.189 0.000 1.111 98 R CA 0.607 56.787 56.100 0.133 0.000 0.976 98 R CB -0.580 29.762 30.300 0.069 0.000 0.870 98 R HN 0.351 nan 8.270 nan 0.000 0.445 99 L N -0.526 120.793 121.223 0.160 0.000 2.156 99 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 99 L C 2.381 179.345 176.870 0.156 0.000 1.095 99 L CA 1.044 55.961 54.840 0.128 0.000 0.770 99 L CB -0.404 41.722 42.059 0.112 0.000 0.914 99 L HN 0.293 nan 8.230 nan 0.000 0.439 100 H N -1.516 117.589 119.070 0.059 0.000 2.403 100 H HA -0.158 4.398 4.556 -0.000 0.000 0.298 100 H C 2.104 177.479 175.328 0.077 0.000 1.059 100 H CA 1.357 57.435 56.048 0.051 0.000 1.363 100 H CB 0.110 29.904 29.762 0.053 0.000 1.410 100 H HN 0.254 nan 8.280 nan 0.000 0.528 101 F N 2.473 122.481 119.950 0.096 0.000 2.091 101 F HA -0.263 4.264 4.527 0.000 0.000 0.299 101 F C 2.132 177.934 175.800 0.004 0.000 1.103 101 F CA 2.120 60.139 58.000 0.031 0.000 1.228 101 F CB -0.523 38.469 39.000 -0.014 0.000 0.984 101 F HN 0.049 nan 8.300 nan 0.000 0.477 102 D N -0.022 120.257 120.400 -0.202 0.000 2.084 102 D HA -0.215 4.425 4.640 -0.000 0.000 0.194 102 D C 2.169 178.367 176.300 -0.170 0.000 0.990 102 D CA 1.623 55.437 54.000 -0.310 0.000 0.826 102 D CB -0.371 40.348 40.800 -0.135 0.000 0.971 102 D HN 0.299 nan 8.370 nan 0.000 0.453 103 L N 0.000 121.166 121.223 -0.095 0.000 2.005 103 L HA 0.142 4.482 4.340 -0.000 0.000 0.207 103 L C 2.186 179.030 176.870 -0.043 0.000 1.072 103 L CA 2.416 57.218 54.840 -0.062 0.000 0.744 103 L CB -1.053 40.941 42.059 -0.108 0.000 0.895 103 L HN 0.175 nan 8.230 nan 0.000 0.433 104 G N -2.965 105.804 108.800 -0.051 0.000 2.880 104 G HA2 0.090 4.050 3.960 -0.000 0.000 0.209 104 G HA3 0.090 4.050 3.960 -0.000 0.000 0.209 104 G C 0.872 175.749 174.900 -0.037 0.000 1.157 104 G CA 0.855 45.941 45.100 -0.024 0.000 0.779 104 G HN 0.485 nan 8.290 nan 0.000 0.539 105 T N -0.245 114.228 114.554 -0.134 0.000 3.431 105 T HA 0.102 4.452 4.350 -0.000 0.000 0.207 105 T C 1.801 176.323 174.700 -0.296 0.000 0.979 105 T CA 0.097 62.105 62.100 -0.153 0.000 1.141 105 T CB -0.442 68.393 68.868 -0.055 0.000 1.278 105 T HN -0.010 nan 8.240 nan 0.000 0.334 106 L N 0.881 121.714 121.223 -0.650 0.000 1.956 106 L HA -0.052 4.288 4.340 -0.000 0.000 0.216 106 L C 2.257 178.964 176.870 -0.271 0.000 1.073 106 L CA 2.050 56.573 54.840 -0.529 0.000 0.762 106 L CB -0.824 40.771 42.059 -0.773 0.000 0.889 106 L HN 0.396 nan 8.230 nan 0.000 0.433 107 Y N -0.291 119.823 120.300 -0.310 0.000 2.181 107 Y HA -0.294 4.256 4.550 0.000 0.000 0.288 107 Y C 2.771 178.552 175.900 -0.199 0.000 1.146 107 Y CA 2.058 60.034 58.100 -0.206 0.000 1.164 107 Y CB -0.391 37.968 38.460 -0.169 0.000 0.982 107 Y HN 0.426 nan 8.280 nan 0.000 0.515 108 Q N 0.699 120.387 119.800 -0.187 0.000 2.077 108 Q HA -0.223 4.117 4.340 -0.000 0.000 0.206 108 Q C 2.183 178.017 176.000 -0.277 0.000 0.989 108 Q CA 2.179 57.854 55.803 -0.214 0.000 0.853 108 Q CB -0.266 28.412 28.738 -0.100 0.000 0.907 108 Q HN 0.438 nan 8.270 nan 0.000 0.418 109 R N -1.051 119.310 120.500 -0.232 0.000 2.235 109 R HA -0.013 4.327 4.340 -0.000 0.000 0.213 109 R C 2.075 178.239 176.300 -0.227 0.000 1.059 109 R CA 0.890 56.867 56.100 -0.205 0.000 0.997 109 R CB 0.045 30.234 30.300 -0.184 0.000 0.884 109 R HN 0.159 nan 8.270 nan 0.000 0.462 110 V N -0.084 119.648 119.914 -0.303 0.000 2.407 110 V HA -0.151 3.969 4.120 -0.000 0.000 0.245 110 V C 2.178 178.098 176.094 -0.290 0.000 1.041 110 V CA 1.250 63.442 62.300 -0.181 0.000 1.040 110 V CB -0.068 31.621 31.823 -0.223 0.000 0.671 110 V HN 0.076 nan 8.190 nan 0.000 0.455 111 V N 0.582 120.074 119.914 -0.703 0.000 2.407 111 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 111 V C 2.153 178.001 176.094 -0.411 0.000 1.055 111 V CA 2.154 63.895 62.300 -0.932 0.000 1.049 111 V CB -0.706 30.534 31.823 -0.971 0.000 0.662 111 V HN 0.559 nan 8.190 nan 0.000 0.455 112 D N -1.193 119.043 120.400 -0.272 0.000 2.149 112 D HA -0.148 4.492 4.640 -0.000 0.000 0.201 112 D C 1.813 178.058 176.300 -0.092 0.000 0.972 112 D CA 1.116 55.032 54.000 -0.139 0.000 0.835 112 D CB -0.205 40.531 40.800 -0.107 0.000 0.966 112 D HN 0.607 nan 8.370 nan 0.000 0.476 113 Y N -0.924 119.189 120.300 -0.311 0.000 2.482 113 Y HA 0.105 4.655 4.550 -0.000 0.000 0.270 113 Y C 0.693 176.232 175.900 -0.601 0.000 1.152 113 Y CA 0.547 58.380 58.100 -0.446 0.000 1.292 113 Y CB 0.036 38.139 38.460 -0.596 0.000 1.070 113 Y HN -0.010 nan 8.280 nan 0.000 0.528 114 Y N -3.067 117.038 120.300 -0.324 0.000 2.817 114 Y HA 0.073 4.623 4.550 -0.000 0.000 0.257 114 Y C 1.858 177.692 175.900 -0.111 0.000 1.055 114 Y CA 0.103 57.918 58.100 -0.475 0.000 1.319 114 Y CB -0.512 37.481 38.460 -0.778 0.000 1.481 114 Y HN -0.135 nan 8.280 nan 0.000 0.471 115 F N 1.020 120.851 119.950 -0.198 0.000 2.192 115 F HA -0.181 4.346 4.527 -0.000 0.000 0.301 115 F C -0.959 174.622 175.800 -0.365 0.000 1.079 115 F CA 0.688 58.465 58.000 -0.373 0.000 1.303 115 F CB -1.441 37.282 39.000 -0.463 0.000 1.024 115 F HN 0.130 nan 8.300 nan 0.000 0.494 116 P HA -0.197 nan 4.420 nan 0.000 0.214 116 P C 1.820 179.143 177.300 0.038 0.000 1.163 116 P CA 2.376 65.501 63.100 0.041 0.000 0.883 116 P CB -0.348 31.372 31.700 0.032 0.000 0.788 117 T N -2.076 112.495 114.554 0.028 0.000 2.881 117 T HA -0.107 4.243 4.350 -0.000 0.000 0.270 117 T C 1.706 176.418 174.700 0.020 0.000 1.068 117 T CA 1.052 63.155 62.100 0.005 0.000 1.131 117 T CB -1.033 67.845 68.868 0.016 0.000 0.871 117 T HN -0.042 nan 8.240 nan 0.000 0.479 118 I N -0.522 120.083 120.570 0.058 0.000 2.876 118 I HA 0.056 4.226 4.170 -0.000 0.000 0.264 118 I C 2.197 178.373 176.117 0.097 0.000 1.204 118 I CA 0.890 62.211 61.300 0.036 0.000 1.485 118 I CB -0.143 37.801 38.000 -0.093 0.000 1.103 118 I HN 0.444 nan 8.210 nan 0.000 0.446 119 H N -0.483 118.597 119.070 0.017 0.000 2.615 119 H HA 0.272 4.828 4.556 -0.000 0.000 0.275 119 H C 1.017 176.346 175.328 0.002 0.000 0.981 119 H CA 0.346 56.400 56.048 0.009 0.000 1.252 119 H CB 0.893 30.683 29.762 0.046 0.000 1.447 119 H HN 0.153 nan 8.280 nan 0.000 0.498 120 L N -0.851 120.447 121.223 0.124 0.000 3.429 120 L HA 0.347 4.687 4.340 -0.000 0.000 0.311 120 L C 0.911 177.779 176.870 -0.003 0.000 1.274 120 L CA 0.120 54.992 54.840 0.054 0.000 1.037 120 L CB 1.327 43.424 42.059 0.063 0.000 1.433 120 L HN 0.276 nan 8.230 nan 0.000 0.614 121 G N 1.311 110.094 108.800 -0.028 0.000 2.258 121 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.274 121 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.274 121 G C 0.592 175.391 174.900 -0.167 0.000 1.021 121 G CA 0.395 45.432 45.100 -0.106 0.000 0.798 121 G HN 0.604 nan 8.290 nan 0.000 0.507 122 A N -0.656 122.110 122.820 -0.090 0.000 2.409 122 A HA 0.559 4.879 4.320 -0.000 0.000 0.246 122 A C 0.557 178.054 177.584 -0.144 0.000 1.099 122 A CA 0.342 52.340 52.037 -0.066 0.000 0.789 122 A CB 0.191 19.210 19.000 0.030 0.000 1.053 122 A HN 0.705 nan 8.150 nan 0.000 0.503 123 H N -0.602 118.460 119.070 -0.014 0.000 2.481 123 H HA 0.472 5.028 4.556 -0.000 0.000 0.339 123 H C -0.016 175.303 175.328 -0.014 0.000 1.131 123 H CA -0.533 55.505 56.048 -0.017 0.000 1.301 123 H CB 0.433 30.193 29.762 -0.003 0.000 1.476 123 H HN 0.499 nan 8.280 nan 0.000 0.529 124 L N 1.613 122.895 121.223 0.099 0.000 2.485 124 L HA 0.028 4.368 4.340 -0.000 0.000 0.275 124 L C 0.579 177.541 176.870 0.154 0.000 1.207 124 L CA 0.292 55.162 54.840 0.050 0.000 0.855 124 L CB 0.266 42.362 42.059 0.062 0.000 1.114 124 L HN 0.642 nan 8.230 nan 0.000 0.485 125 D N 2.406 122.928 120.400 0.205 0.000 2.373 125 D HA 0.050 4.690 4.640 -0.000 0.000 0.227 125 D C 0.600 177.001 176.300 0.169 0.000 1.091 125 D CA -0.241 53.856 54.000 0.161 0.000 0.840 125 D CB 1.605 42.474 40.800 0.115 0.000 1.060 125 D HN 0.565 nan 8.370 nan 0.000 0.502 126 Q N 2.161 122.019 119.800 0.097 0.000 2.077 126 Q HA -0.217 4.123 4.340 -0.000 0.000 0.206 126 Q C 1.646 177.631 176.000 -0.026 0.000 0.989 126 Q CA 2.465 58.290 55.803 0.036 0.000 0.853 126 Q CB 0.135 28.888 28.738 0.025 0.000 0.907 126 Q HN 0.675 nan 8.270 nan 0.000 0.418 127 T N -1.587 112.961 114.554 -0.010 0.000 2.746 127 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 127 T C 1.617 176.280 174.700 -0.062 0.000 1.039 127 T CA 1.385 63.467 62.100 -0.031 0.000 1.142 127 T CB -0.207 68.654 68.868 -0.012 0.000 0.866 127 T HN 0.249 nan 8.240 nan 0.000 0.444 128 K N 0.750 121.127 120.400 -0.038 0.000 2.362 128 K HA 0.049 4.369 4.320 -0.000 0.000 0.200 128 K C 2.393 178.850 176.600 -0.240 0.000 1.046 128 K CA 0.731 56.983 56.287 -0.059 0.000 0.952 128 K CB -0.063 32.468 32.500 0.051 0.000 0.753 128 K HN 0.411 nan 8.250 nan 0.000 0.466 129 K N 0.448 120.591 120.400 -0.427 0.000 2.262 129 K HA 0.037 4.357 4.320 -0.000 0.000 0.200 129 K C 1.881 178.274 176.600 -0.345 0.000 1.049 129 K CA 0.572 56.339 56.287 -0.865 0.000 0.979 129 K CB 0.181 32.076 32.500 -1.007 0.000 0.773 129 K HN 0.050 nan 8.250 nan 0.000 0.474 130 A N 1.555 124.254 122.820 -0.203 0.000 1.929 130 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 130 A C 1.777 179.280 177.584 -0.136 0.000 1.176 130 A CA 1.040 53.011 52.037 -0.110 0.000 0.628 130 A CB -0.148 18.806 19.000 -0.077 0.000 0.816 130 A HN 0.207 nan 8.150 nan 0.000 0.444 131 K N -0.661 119.642 120.400 -0.162 0.000 2.097 131 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 131 K C 1.891 178.338 176.600 -0.255 0.000 1.049 131 K CA 1.325 57.499 56.287 -0.188 0.000 0.933 131 K CB -0.376 32.044 32.500 -0.133 0.000 0.717 131 K HN 0.403 nan 8.250 nan 0.000 0.442 132 L N 1.312 122.383 121.223 -0.254 0.000 2.046 132 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 132 L C 2.192 178.882 176.870 -0.301 0.000 1.077 132 L CA 1.823 56.482 54.840 -0.303 0.000 0.747 132 L CB -0.810 41.030 42.059 -0.364 0.000 0.896 132 L HN 0.106 nan 8.230 nan 0.000 0.432 133 A N -0.691 122.044 122.820 -0.140 0.000 1.902 133 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 133 A C 2.332 179.846 177.584 -0.116 0.000 1.181 133 A CA 1.690 53.750 52.037 0.038 0.000 0.623 133 A CB -0.769 18.377 19.000 0.243 0.000 0.818 133 A HN 0.648 nan 8.150 nan 0.000 0.443 134 E N -0.074 119.971 120.200 -0.259 0.000 2.118 134 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 134 E C 2.054 178.095 176.600 -0.932 0.000 0.992 134 E CA 1.141 57.234 56.400 -0.511 0.000 0.804 134 E CB -0.253 29.117 29.700 -0.550 0.000 0.741 134 E HN 0.542 nan 8.360 nan 0.000 0.458 135 A N 0.909 123.283 122.820 -0.745 0.000 1.897 135 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 135 A C 2.193 179.721 177.584 -0.092 0.000 1.181 135 A CA 0.847 52.603 52.037 -0.467 0.000 0.620 135 A CB -0.595 18.276 19.000 -0.215 0.000 0.821 135 A HN 0.315 nan 8.150 nan 0.000 0.443 136 L N -0.457 120.619 121.223 -0.246 0.000 2.127 136 L HA -0.164 4.176 4.340 -0.000 0.000 0.211 136 L C 2.757 179.499 176.870 -0.213 0.000 1.089 136 L CA 1.022 55.671 54.840 -0.318 0.000 0.757 136 L CB -0.610 40.898 42.059 -0.917 0.000 0.899 136 L HN 0.510 nan 8.230 nan 0.000 0.434 137 G N -0.830 107.900 108.800 -0.117 0.000 2.418 137 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 137 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 137 G C 1.137 176.146 174.900 0.182 0.000 1.158 137 G CA 0.314 45.492 45.100 0.130 0.000 0.771 137 G HN 0.266 nan 8.290 nan 0.000 0.545 138 W N 0.147 121.522 121.300 0.125 0.000 2.355 138 W HA 0.041 4.701 4.660 -0.000 0.000 0.309 138 W C 2.198 178.732 176.519 0.024 0.000 1.206 138 W CA 0.148 57.532 57.345 0.065 0.000 1.284 138 W CB -1.575 27.943 29.460 0.096 0.000 1.145 138 W HN 0.175 nan 8.180 nan 0.000 0.502 139 F N 2.012 122.043 119.950 0.135 0.000 2.095 139 F HA -0.254 4.273 4.527 -0.000 0.000 0.298 139 F C 2.344 178.102 175.800 -0.070 0.000 1.104 139 F CA 2.209 60.174 58.000 -0.060 0.000 1.232 139 F CB -1.067 37.984 39.000 0.085 0.000 0.987 139 F HN -0.073 nan 8.300 nan 0.000 0.475 140 E N 0.436 120.636 120.200 -0.001 0.000 2.097 140 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 140 E C 2.170 178.728 176.600 -0.069 0.000 1.000 140 E CA 1.793 58.145 56.400 -0.080 0.000 0.804 140 E CB -0.651 29.134 29.700 0.142 0.000 0.740 140 E HN 0.376 nan 8.360 nan 0.000 0.454 141 A N -0.198 122.635 122.820 0.021 0.000 1.930 141 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 141 A C 2.220 179.773 177.584 -0.051 0.000 1.175 141 A CA 1.611 53.651 52.037 0.004 0.000 0.627 141 A CB -0.471 18.566 19.000 0.062 0.000 0.815 141 A HN 0.357 nan 8.150 nan 0.000 0.443 142 M N -0.606 118.959 119.600 -0.058 0.000 2.374 142 M HA 0.021 4.501 4.480 -0.000 0.000 0.264 142 M C 1.382 177.623 176.300 -0.098 0.000 1.067 142 M CA 0.911 56.168 55.300 -0.072 0.000 1.103 142 M CB -0.265 32.297 32.600 -0.064 0.000 1.402 142 M HN 0.305 nan 8.290 nan 0.000 0.444 143 L N -0.587 120.503 121.223 -0.222 0.000 2.610 143 L HA -0.063 4.277 4.340 -0.000 0.000 0.232 143 L C 2.364 179.151 176.870 -0.139 0.000 1.149 143 L CA 0.153 54.843 54.840 -0.251 0.000 0.872 143 L CB -0.484 41.299 42.059 -0.459 0.000 0.992 143 L HN 0.132 nan 8.230 nan 0.000 0.447 144 K N 0.640 120.965 120.400 -0.124 0.000 2.007 144 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 144 K C 1.984 178.493 176.600 -0.152 0.000 1.047 144 K CA 1.431 57.649 56.287 -0.115 0.000 0.937 144 K CB -0.057 32.383 32.500 -0.100 0.000 0.718 144 K HN 0.328 nan 8.250 nan 0.000 0.438 145 Q N -1.017 118.643 119.800 -0.235 0.000 2.030 145 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 145 Q C 0.052 175.740 176.000 -0.521 0.000 0.986 145 Q CA 1.436 56.958 55.803 -0.469 0.000 0.843 145 Q CB 0.083 28.354 28.738 -0.779 0.000 0.904 145 Q HN 0.207 nan 8.270 nan 0.000 0.420 146 Y N -1.164 119.130 120.300 -0.009 0.000 2.631 146 Y HA 0.210 4.760 4.550 -0.000 0.000 0.328 146 Y C 1.303 177.208 175.900 0.008 0.000 1.118 146 Y CA -0.921 57.195 58.100 0.027 0.000 1.206 146 Y CB 0.925 39.429 38.460 0.073 0.000 1.337 146 Y HN -0.084 nan 8.280 nan 0.000 0.515 147 Q N -0.052 119.876 119.800 0.215 0.000 2.187 147 Q HA -0.051 4.289 4.340 -0.000 0.000 0.199 147 Q C -0.499 175.427 176.000 -0.124 0.000 0.957 147 Q CA 1.163 56.961 55.803 -0.008 0.000 0.857 147 Q CB 0.288 29.010 28.738 -0.026 0.000 0.929 147 Q HN 0.591 nan 8.270 nan 0.000 0.453 148 W N -1.025 120.422 121.300 0.246 0.000 3.052 148 W HA 0.134 4.794 4.660 -0.000 0.000 0.366 148 W C 1.749 178.378 176.519 0.184 0.000 1.438 148 W CA -0.280 57.245 57.345 0.300 0.000 1.266 148 W CB 0.279 29.870 29.460 0.219 0.000 1.720 148 W HN -0.162 nan 8.180 nan 0.000 0.657 149 S N -0.338 115.632 115.700 0.451 0.000 2.428 149 S HA 0.096 4.566 4.470 -0.000 0.000 0.230 149 S C 0.973 175.652 174.600 0.131 0.000 1.014 149 S CA 1.073 59.383 58.200 0.184 0.000 0.957 149 S CB -0.222 63.093 63.200 0.192 0.000 0.784 149 S HN 0.566 nan 8.310 nan 0.000 0.499 150 A N -0.336 122.472 122.820 -0.020 0.000 2.733 150 A HA 0.836 5.156 4.320 -0.000 0.000 0.232 150 A C 0.357 177.512 177.584 -0.714 0.000 1.251 150 A CA 0.230 52.122 52.037 -0.242 0.000 1.015 150 A CB 0.314 19.243 19.000 -0.119 0.000 1.291 150 A HN 1.021 nan 8.150 nan 0.000 0.595 151 A N -0.630 121.798 122.820 -0.654 0.000 2.602 151 A HA 0.636 4.956 4.320 -0.000 0.000 0.290 151 A C -0.562 176.926 177.584 -0.161 0.000 1.114 151 A CA -0.449 51.202 52.037 -0.643 0.000 0.683 151 A CB 0.369 19.005 19.000 -0.607 0.000 1.281 151 A HN -0.036 nan 8.150 nan 0.000 0.416 152 N N 1.103 119.872 118.700 0.116 0.000 2.314 152 N HA 0.078 4.818 4.740 -0.000 0.000 0.200 152 N C -0.294 175.532 175.510 0.526 0.000 1.135 152 N CA 0.417 53.689 53.050 0.371 0.000 0.835 152 N CB -0.154 38.535 38.487 0.338 0.000 0.989 152 N HN 0.774 nan 8.380 nan 0.000 0.478 153 H N -2.723 116.552 119.070 0.341 0.000 2.985 153 H HA 0.206 4.762 4.556 0.000 0.000 0.360 153 H C -1.057 174.160 175.328 -0.185 0.000 1.221 153 H CA -0.865 55.315 56.048 0.219 0.000 1.121 153 H CB 0.318 30.140 29.762 0.100 0.000 1.854 153 H HN -0.219 nan 8.280 nan 0.000 0.551 154 F N 2.867 122.361 119.950 -0.760 0.000 2.543 154 F HA 0.270 4.797 4.527 -0.000 0.000 0.375 154 F C 0.254 175.779 175.800 -0.459 0.000 1.075 154 F CA 0.887 58.281 58.000 -1.010 0.000 1.225 154 F CB 0.536 38.942 39.000 -0.990 0.000 1.099 154 F HN 0.806 nan 8.300 nan 0.000 0.561 155 T N 3.225 117.259 114.554 -0.867 0.000 2.804 155 T HA 0.348 4.698 4.350 -0.000 0.000 0.290 155 T C 1.244 175.616 174.700 -0.547 0.000 1.099 155 T CA -0.308 61.498 62.100 -0.490 0.000 1.011 155 T CB 0.898 69.566 68.868 -0.333 0.000 1.291 155 T HN 0.624 nan 8.240 nan 0.000 0.523 156 I N -0.836 119.591 120.570 -0.238 0.000 2.700 156 I HA 0.140 4.310 4.170 -0.000 0.000 0.261 156 I C 2.390 178.412 176.117 -0.159 0.000 1.219 156 I CA 1.128 62.317 61.300 -0.186 0.000 1.463 156 I CB -0.803 37.119 38.000 -0.131 0.000 1.092 156 I HN 0.662 nan 8.210 nan 0.000 0.452 157 A N 1.882 124.619 122.820 -0.137 0.000 1.898 157 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 157 A C 2.015 179.615 177.584 0.026 0.000 1.181 157 A CA 1.908 53.922 52.037 -0.038 0.000 0.620 157 A CB -0.670 18.326 19.000 -0.005 0.000 0.819 157 A HN 0.511 nan 8.150 nan 0.000 0.442 158 D N 0.110 120.473 120.400 -0.061 0.000 2.149 158 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 158 D C 1.914 178.283 176.300 0.115 0.000 0.990 158 D CA 1.297 55.395 54.000 0.163 0.000 0.839 158 D CB -0.245 40.374 40.800 -0.302 0.000 0.948 158 D HN 0.536 nan 8.370 nan 0.000 0.460 159 I N 1.458 121.970 120.570 -0.096 0.000 2.163 159 I HA -0.236 3.934 4.170 -0.000 0.000 0.240 159 I C 2.717 178.887 176.117 0.088 0.000 1.081 159 I CA 0.890 62.222 61.300 0.052 0.000 1.353 159 I CB -0.355 37.661 38.000 0.027 0.000 1.054 159 I HN -0.090 nan 8.210 nan 0.000 0.407 160 A N 1.307 124.150 122.820 0.039 0.000 1.859 160 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 160 A C 2.282 179.909 177.584 0.072 0.000 1.198 160 A CA 1.711 53.758 52.037 0.016 0.000 0.629 160 A CB -1.084 17.901 19.000 -0.024 0.000 0.830 160 A HN 0.389 nan 8.150 nan 0.000 0.446 161 L N -0.906 120.408 121.223 0.153 0.000 2.141 161 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 161 L C 2.778 179.971 176.870 0.537 0.000 1.094 161 L CA 1.175 56.161 54.840 0.244 0.000 0.763 161 L CB -0.610 41.547 42.059 0.162 0.000 0.908 161 L HN 0.702 nan 8.230 nan 0.000 0.437 162 C N -0.793 118.802 119.300 0.491 0.000 2.422 162 C HA -0.081 4.379 4.460 -0.000 0.000 0.279 162 C C 2.685 177.821 174.990 0.244 0.000 1.305 162 C CA 0.586 59.778 59.018 0.291 0.000 1.757 162 C CB -0.421 27.408 27.740 0.149 0.000 1.962 162 C HN 0.362 nan 8.230 nan 0.000 0.499 163 V N 0.450 120.477 119.914 0.187 0.000 2.488 163 V HA -0.108 4.012 4.120 -0.000 0.000 0.246 163 V C 2.669 178.842 176.094 0.132 0.000 1.046 163 V CA 2.455 64.826 62.300 0.117 0.000 1.053 163 V CB -0.907 30.945 31.823 0.048 0.000 0.679 163 V HN 0.612 nan 8.190 nan 0.000 0.458 164 T N 0.127 114.777 114.554 0.161 0.000 2.737 164 T HA -0.125 4.225 4.350 -0.000 0.000 0.265 164 T C 1.929 176.744 174.700 0.191 0.000 1.038 164 T CA 1.662 63.889 62.100 0.213 0.000 1.144 164 T CB -0.100 68.878 68.868 0.184 0.000 0.866 164 T HN 0.292 nan 8.240 nan 0.000 0.434 165 V N 2.312 122.378 119.914 0.253 0.000 2.453 165 V HA -0.123 3.997 4.120 -0.000 0.000 0.247 165 V C 2.784 179.006 176.094 0.213 0.000 1.048 165 V CA 1.748 64.216 62.300 0.280 0.000 1.049 165 V CB -0.948 31.196 31.823 0.535 0.000 0.672 165 V HN 0.637 nan 8.190 nan 0.000 0.457 166 S N 0.058 115.874 115.700 0.195 0.000 2.419 166 S HA -0.291 4.179 4.470 -0.000 0.000 0.233 166 S C 1.907 176.522 174.600 0.025 0.000 1.016 166 S CA 1.724 60.009 58.200 0.142 0.000 0.974 166 S CB -0.295 63.013 63.200 0.180 0.000 0.786 166 S HN 0.539 nan 8.310 nan 0.000 0.492 167 Q N 1.555 121.344 119.800 -0.018 0.000 2.033 167 Q HA 0.204 4.544 4.340 -0.000 0.000 0.196 167 Q C 1.946 177.756 176.000 -0.318 0.000 0.970 167 Q CA 1.573 57.234 55.803 -0.237 0.000 0.828 167 Q CB -0.686 27.979 28.738 -0.120 0.000 0.895 167 Q HN 0.661 nan 8.270 nan 0.000 0.440 168 I N 0.842 121.396 120.570 -0.027 0.000 2.113 168 I HA -0.351 3.819 4.170 -0.000 0.000 0.242 168 I C 2.443 178.658 176.117 0.164 0.000 1.064 168 I CA 1.992 63.363 61.300 0.117 0.000 1.320 168 I CB -0.472 37.577 38.000 0.082 0.000 1.028 168 I HN 0.451 nan 8.210 nan 0.000 0.406 169 E N 1.155 121.437 120.200 0.137 0.000 2.058 169 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 169 E C 2.247 178.908 176.600 0.102 0.000 0.997 169 E CA 1.521 58.023 56.400 0.170 0.000 0.801 169 E CB -0.080 29.713 29.700 0.155 0.000 0.746 169 E HN 0.511 nan 8.360 nan 0.000 0.450 170 A N 0.372 123.165 122.820 -0.045 0.000 1.933 170 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 170 A C 1.667 179.220 177.584 -0.052 0.000 1.175 170 A CA 1.077 53.047 52.037 -0.112 0.000 0.628 170 A CB -0.727 18.100 19.000 -0.288 0.000 0.814 170 A HN 0.357 nan 8.150 nan 0.000 0.444 171 F N -0.180 119.739 119.950 -0.053 0.000 2.805 171 F HA 0.087 4.614 4.527 0.000 0.000 0.301 171 F C 1.092 176.969 175.800 0.129 0.000 1.196 171 F CA 0.684 58.614 58.000 -0.117 0.000 1.439 171 F CB -1.111 37.496 39.000 -0.654 0.000 1.117 171 F HN 0.400 nan 8.300 nan 0.000 0.581 172 Q N -1.384 118.599 119.800 0.305 0.000 2.475 172 Q HA -0.279 4.061 4.340 -0.000 0.000 0.280 172 Q C 0.022 176.225 176.000 0.339 0.000 1.234 172 Q CA 0.207 56.179 55.803 0.282 0.000 0.873 172 Q CB -1.980 26.900 28.738 0.238 0.000 1.256 172 Q HN 0.426 nan 8.270 nan 0.000 0.475 173 F N 1.404 121.522 119.950 0.280 0.000 2.484 173 F HA 0.071 4.598 4.527 -0.000 0.000 0.360 173 F C 0.813 176.760 175.800 0.245 0.000 1.101 173 F CA -0.242 57.939 58.000 0.301 0.000 1.251 173 F CB 0.679 39.883 39.000 0.339 0.000 1.132 173 F HN 0.008 nan 8.300 nan 0.000 0.570 174 D N 6.830 127.113 120.400 -0.194 0.000 2.346 174 D HA 0.051 4.691 4.640 -0.000 0.000 0.260 174 D C 0.289 176.773 176.300 0.306 0.000 1.252 174 D CA 0.179 54.193 54.000 0.023 0.000 0.895 174 D CB 0.502 41.242 40.800 -0.101 0.000 1.097 174 D HN 0.685 nan 8.370 nan 0.000 0.489 175 L N 3.912 125.391 121.223 0.426 0.000 2.818 175 L HA 0.057 4.397 4.340 -0.000 0.000 0.243 175 L C 1.640 178.733 176.870 0.373 0.000 1.185 175 L CA -0.369 54.808 54.840 0.562 0.000 0.988 175 L CB -0.212 42.139 42.059 0.486 0.000 1.292 175 L HN 0.473 nan 8.230 nan 0.000 0.519 176 H N 1.899 121.057 119.070 0.146 0.000 2.387 176 H HA -0.077 4.479 4.556 -0.000 0.000 0.299 176 H C -0.708 174.577 175.328 -0.072 0.000 1.090 176 H CA 1.567 57.639 56.048 0.041 0.000 1.332 176 H CB -0.597 29.170 29.762 0.007 0.000 1.386 176 H HN 0.101 nan 8.280 nan 0.000 0.516 177 P HA -0.089 nan 4.420 nan 0.000 0.225 177 P C -0.696 176.132 177.300 -0.786 0.000 1.148 177 P CA 1.100 63.760 63.100 -0.733 0.000 0.779 177 P CB -0.102 31.062 31.700 -0.894 0.000 0.780 178 Y N -1.015 119.269 120.300 -0.028 0.000 2.919 178 Y HA 0.293 4.843 4.550 -0.000 0.000 0.341 178 Y C -1.496 174.399 175.900 -0.009 0.000 1.045 178 Y CA -2.813 55.282 58.100 -0.008 0.000 1.218 178 Y CB 0.509 39.000 38.460 0.051 0.000 1.137 178 Y HN 0.011 nan 8.280 nan 0.000 0.577 179 P HA -0.110 nan 4.420 nan 0.000 0.221 179 P C 1.320 178.645 177.300 0.041 0.000 1.150 179 P CA 1.149 64.263 63.100 0.025 0.000 0.800 179 P CB 0.556 32.237 31.700 -0.032 0.000 0.787 180 R N -0.201 120.309 120.500 0.017 0.000 2.090 180 R HA -0.017 4.323 4.340 -0.000 0.000 0.228 180 R C 2.331 178.631 176.300 0.000 0.000 1.110 180 R CA 0.892 56.978 56.100 -0.024 0.000 0.973 180 R CB -0.706 29.538 30.300 -0.094 0.000 0.869 180 R HN -0.001 nan 8.270 nan 0.000 0.440 181 V N 0.761 120.677 119.914 0.003 0.000 2.343 181 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 181 V C 2.256 178.542 176.094 0.320 0.000 1.051 181 V CA 1.763 64.111 62.300 0.080 0.000 1.036 181 V CB -0.441 31.444 31.823 0.103 0.000 0.654 181 V HN 0.321 nan 8.190 nan 0.000 0.451 182 R N -0.055 120.584 120.500 0.232 0.000 2.081 182 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 182 R C 2.443 178.833 176.300 0.151 0.000 1.131 182 R CA 1.425 57.647 56.100 0.204 0.000 0.960 182 R CB -0.559 29.842 30.300 0.168 0.000 0.856 182 R HN 0.543 nan 8.270 nan 0.000 0.436 183 A N 0.550 123.442 122.820 0.120 0.000 1.877 183 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 183 A C 1.921 179.547 177.584 0.071 0.000 1.186 183 A CA 1.287 53.361 52.037 0.063 0.000 0.620 183 A CB -0.868 18.148 19.000 0.027 0.000 0.822 183 A HN 0.666 nan 8.150 nan 0.000 0.443 184 W N 0.296 121.547 121.300 -0.083 0.000 2.388 184 W HA -0.075 4.585 4.660 -0.000 0.000 0.294 184 W C 1.601 178.157 176.519 0.060 0.000 1.212 184 W CA 1.309 58.606 57.345 -0.081 0.000 1.271 184 W CB -0.180 29.247 29.460 -0.056 0.000 1.126 184 W HN 0.230 nan 8.180 nan 0.000 0.535 185 L N 0.687 121.942 121.223 0.054 0.000 2.083 185 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 185 L C 2.336 179.078 176.870 -0.213 0.000 1.083 185 L CA 1.566 56.272 54.840 -0.224 0.000 0.752 185 L CB -0.637 41.485 42.059 0.106 0.000 0.899 185 L HN 0.184 nan 8.230 nan 0.000 0.433 186 L N -0.463 120.697 121.223 -0.106 0.000 2.027 186 L HA -0.251 4.089 4.340 -0.000 0.000 0.206 186 L C 2.677 179.464 176.870 -0.138 0.000 1.074 186 L CA 1.315 56.091 54.840 -0.107 0.000 0.745 186 L CB -0.418 41.608 42.059 -0.056 0.000 0.898 186 L HN 0.224 nan 8.230 nan 0.000 0.433 187 K N -0.630 119.679 120.400 -0.151 0.000 2.063 187 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 187 K C 2.164 178.834 176.600 0.117 0.000 1.048 187 K CA 1.726 57.962 56.287 -0.085 0.000 0.928 187 K CB -0.440 31.796 32.500 -0.441 0.000 0.713 187 K HN 0.394 nan 8.250 nan 0.000 0.442 188 C N 1.222 120.519 119.300 -0.006 0.000 2.425 188 C HA -0.079 4.381 4.460 -0.000 0.000 0.277 188 C C 2.482 177.338 174.990 -0.222 0.000 1.280 188 C CA 0.689 59.700 59.018 -0.011 0.000 1.744 188 C CB -0.537 27.025 27.740 -0.297 0.000 1.989 188 C HN 0.447 nan 8.230 nan 0.000 0.491 189 K N 0.664 120.839 120.400 -0.375 0.000 2.025 189 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 189 K C 1.518 177.875 176.600 -0.406 0.000 1.049 189 K CA 1.512 57.395 56.287 -0.673 0.000 0.933 189 K CB -0.274 31.852 32.500 -0.623 0.000 0.714 189 K HN 0.412 nan 8.250 nan 0.000 0.438 190 D N 0.720 120.985 120.400 -0.225 0.000 2.178 190 D HA -0.157 4.483 4.640 -0.000 0.000 0.201 190 D C 1.798 178.016 176.300 -0.137 0.000 0.980 190 D CA 1.065 54.985 54.000 -0.134 0.000 0.842 190 D CB -0.017 40.739 40.800 -0.073 0.000 0.948 190 D HN 0.192 nan 8.370 nan 0.000 0.472 191 E N 0.216 120.304 120.200 -0.187 0.000 2.107 191 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 191 E C 1.821 178.133 176.600 -0.481 0.000 0.982 191 E CA 0.746 56.928 56.400 -0.362 0.000 0.809 191 E CB -0.091 29.254 29.700 -0.591 0.000 0.756 191 E HN 0.251 nan 8.360 nan 0.000 0.459 192 L N -0.014 121.007 121.223 -0.338 0.000 2.513 192 L HA 0.159 4.499 4.340 -0.000 0.000 0.222 192 L C 2.114 179.019 176.870 0.057 0.000 1.096 192 L CA 0.152 54.881 54.840 -0.185 0.000 0.857 192 L CB -0.204 41.883 42.059 0.046 0.000 1.026 192 L HN 0.106 nan 8.230 nan 0.000 0.469 193 E N 1.026 121.225 120.200 -0.002 0.000 2.136 193 E HA -0.240 4.110 4.350 -0.000 0.000 0.202 193 E C 1.774 178.460 176.600 0.144 0.000 1.019 193 E CA 1.477 57.925 56.400 0.080 0.000 0.819 193 E CB -0.173 29.529 29.700 0.004 0.000 0.739 193 E HN 0.536 nan 8.360 nan 0.000 0.458 194 G N -0.891 108.030 108.800 0.201 0.000 3.327 194 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.240 194 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.240 194 G C 0.007 174.979 174.900 0.120 0.000 1.222 194 G CA -0.056 45.139 45.100 0.157 0.000 0.871 194 G HN 0.211 nan 8.290 nan 0.000 0.525 195 H N -1.199 117.881 119.070 0.016 0.000 2.637 195 H HA 0.358 4.914 4.556 -0.000 0.000 0.245 195 H C 1.413 176.766 175.328 0.041 0.000 1.190 195 H CA -0.822 55.237 56.048 0.019 0.000 0.934 195 H CB 0.521 30.287 29.762 0.006 0.000 1.950 195 H HN 0.224 nan 8.280 nan 0.000 0.614 196 G N 0.297 109.183 108.800 0.144 0.000 2.137 196 G HA2 -0.445 3.515 3.960 -0.000 0.000 0.237 196 G HA3 -0.445 3.515 3.960 -0.000 0.000 0.237 196 G C 0.885 175.845 174.900 0.100 0.000 1.002 196 G CA 0.561 45.718 45.100 0.096 0.000 0.702 196 G HN 0.531 nan 8.290 nan 0.000 0.515 197 Y N 0.905 121.233 120.300 0.048 0.000 2.070 197 Y HA -0.140 4.410 4.550 -0.000 0.000 0.280 197 Y C 2.699 178.614 175.900 0.024 0.000 1.148 197 Y CA 2.939 61.057 58.100 0.031 0.000 1.125 197 Y CB -0.269 38.200 38.460 0.015 0.000 0.975 197 Y HN 0.281 nan 8.280 nan 0.000 0.492 198 K N 0.755 121.246 120.400 0.153 0.000 1.978 198 K HA -0.277 4.043 4.320 -0.000 0.000 0.214 198 K C 2.245 178.823 176.600 -0.037 0.000 1.049 198 K CA 2.203 58.528 56.287 0.062 0.000 0.939 198 K CB -0.699 31.867 32.500 0.111 0.000 0.721 198 K HN 0.555 nan 8.250 nan 0.000 0.441 199 E N -0.218 119.982 120.200 -0.000 0.000 2.130 199 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 199 E C 1.842 178.423 176.600 -0.032 0.000 0.998 199 E CA 1.785 58.180 56.400 -0.009 0.000 0.806 199 E CB -0.080 29.627 29.700 0.010 0.000 0.738 199 E HN 0.462 nan 8.360 nan 0.000 0.459 200 I N 0.239 120.775 120.570 -0.058 0.000 2.681 200 I HA -0.100 4.070 4.170 -0.000 0.000 0.247 200 I C 2.651 178.688 176.117 -0.133 0.000 1.091 200 I CA 0.503 61.767 61.300 -0.061 0.000 1.442 200 I CB -0.316 37.666 38.000 -0.030 0.000 1.219 200 I HN 0.162 nan 8.210 nan 0.000 0.451 201 N N 0.776 119.300 118.700 -0.293 0.000 2.336 201 N HA -0.158 4.582 4.740 -0.000 0.000 0.177 201 N C 1.780 177.049 175.510 -0.402 0.000 1.018 201 N CA 0.862 53.678 53.050 -0.390 0.000 0.878 201 N CB 0.428 38.569 38.487 -0.577 0.000 0.997 201 N HN 0.277 nan 8.380 nan 0.000 0.433 202 E N -0.000 119.917 120.200 -0.471 0.000 2.106 202 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 202 E C 1.742 178.274 176.600 -0.114 0.000 0.984 202 E CA 1.689 57.953 56.400 -0.225 0.000 0.806 202 E CB 0.003 29.655 29.700 -0.079 0.000 0.750 202 E HN 0.467 nan 8.360 nan 0.000 0.458 203 T N -2.846 111.648 114.554 -0.101 0.000 2.951 203 T HA 0.026 4.376 4.350 -0.000 0.000 0.268 203 T C 1.890 176.552 174.700 -0.063 0.000 1.073 203 T CA 0.816 62.881 62.100 -0.059 0.000 1.134 203 T CB -0.179 68.665 68.868 -0.039 0.000 0.884 203 T HN 0.187 nan 8.240 nan 0.000 0.479 204 G N 0.943 109.693 108.800 -0.084 0.000 2.408 204 G HA2 0.231 4.191 3.960 -0.000 0.000 0.215 204 G HA3 0.231 4.191 3.960 -0.000 0.000 0.215 204 G C 1.858 176.707 174.900 -0.086 0.000 1.156 204 G CA 0.516 45.574 45.100 -0.070 0.000 0.793 204 G HN 0.682 nan 8.290 nan 0.000 0.535 205 A N 0.760 123.509 122.820 -0.118 0.000 1.930 205 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 205 A C 2.234 179.721 177.584 -0.162 0.000 1.175 205 A CA 1.759 53.697 52.037 -0.166 0.000 0.627 205 A CB -0.222 18.677 19.000 -0.168 0.000 0.815 205 A HN 0.264 nan 8.150 nan 0.000 0.443 206 E N -0.136 120.007 120.200 -0.096 0.000 2.007 206 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 206 E C 2.417 178.999 176.600 -0.030 0.000 0.999 206 E CA 2.043 58.411 56.400 -0.053 0.000 0.811 206 E CB -1.303 28.381 29.700 -0.026 0.000 0.762 206 E HN 0.758 nan 8.360 nan 0.000 0.450 207 T N 0.611 115.147 114.554 -0.029 0.000 2.721 207 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 207 T C 1.976 176.674 174.700 -0.003 0.000 1.038 207 T CA 1.604 63.695 62.100 -0.015 0.000 1.145 207 T CB -0.372 68.481 68.868 -0.025 0.000 0.858 207 T HN 0.057 nan 8.240 nan 0.000 0.459 208 L N 1.248 122.454 121.223 -0.028 0.000 2.156 208 L HA 0.387 4.727 4.340 -0.000 0.000 0.208 208 L C 2.784 179.715 176.870 0.102 0.000 1.095 208 L CA 1.538 56.374 54.840 -0.007 0.000 0.770 208 L CB -1.170 40.852 42.059 -0.062 0.000 0.914 208 L HN 0.425 nan 8.230 nan 0.000 0.439 209 A N -0.957 121.883 122.820 0.033 0.000 1.930 209 A HA 0.100 4.420 4.320 -0.000 0.000 0.215 209 A C 2.304 180.050 177.584 0.270 0.000 1.176 209 A CA 0.999 53.161 52.037 0.209 0.000 0.632 209 A CB -1.297 17.705 19.000 0.004 0.000 0.819 209 A HN 0.457 nan 8.150 nan 0.000 0.445 210 G N 0.105 108.982 108.800 0.128 0.000 2.422 210 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.218 210 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.218 210 G C 1.460 176.414 174.900 0.090 0.000 1.146 210 G CA 1.036 46.191 45.100 0.093 0.000 0.769 210 G HN 0.432 nan 8.290 nan 0.000 0.547 211 L N -0.737 120.545 121.223 0.098 0.000 2.275 211 L HA 0.100 4.440 4.340 -0.000 0.000 0.215 211 L C 2.414 179.349 176.870 0.109 0.000 1.119 211 L CA 0.418 55.302 54.840 0.073 0.000 0.790 211 L CB -0.269 41.819 42.059 0.048 0.000 0.919 211 L HN 0.275 nan 8.230 nan 0.000 0.443 212 F N 0.905 120.885 119.950 0.050 0.000 2.179 212 F HA -0.036 4.491 4.527 0.000 0.000 0.292 212 F C 2.533 178.338 175.800 0.009 0.000 1.089 212 F CA 1.017 59.025 58.000 0.012 0.000 1.295 212 F CB -0.090 38.935 39.000 0.042 0.000 1.041 212 F HN -0.226 nan 8.300 nan 0.000 0.487 213 R N 0.792 121.257 120.500 -0.058 0.000 2.115 213 R HA -0.021 4.319 4.340 -0.000 0.000 0.230 213 R C 1.790 177.997 176.300 -0.156 0.000 1.111 213 R CA 0.922 56.919 56.100 -0.171 0.000 0.976 213 R CB -0.599 29.728 30.300 0.046 0.000 0.870 213 R HN 0.453 nan 8.270 nan 0.000 0.445 214 S N 0.104 115.755 115.700 -0.082 0.000 2.502 214 S HA 0.193 4.663 4.470 -0.000 0.000 0.251 214 S C 0.041 174.574 174.600 -0.112 0.000 1.254 214 S CA -0.363 57.795 58.200 -0.069 0.000 0.989 214 S CB 0.749 63.931 63.200 -0.030 0.000 1.015 214 S HN 0.102 nan 8.310 nan 0.000 0.529 215 K N 0.000 120.352 120.400 -0.080 0.000 2.780 215 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 215 K CA 0.000 56.236 56.287 -0.086 0.000 0.838 215 K CB 0.000 32.422 32.500 -0.130 0.000 1.064 215 K HN 0.000 nan 8.250 nan 0.000 0.543