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 1auo_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTEPLILQPA KPADACVIWL HGLGADRYDF MPVAEALQES LLTTRFVLPQ DATA SEQUENCE APTRPVTING GYEMPSWYDI KAMSPARSIS LEELEVSAKM VTDLIEAQKR DATA SEQUENCE TGIDASRIFL AGFSQGGAVV FHTAFINWQG PLGGVIALST YAPTFGDELE DATA SEQUENCE LSASQQRIPA LCLHGQYDDV VQNAMGRSAF EHLKSRGVTV TWQEYPMGHE DATA SEQUENCE VLPQEIHDIG AWLAARLG 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 0.000 176.318 176.300 0.029 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 T N 1.460 116.030 114.554 0.026 0.000 2.934 2 T HA 0.164 4.514 4.350 -0.000 0.000 0.321 2 T C 0.259 174.983 174.700 0.040 0.000 1.080 2 T CA 0.845 62.964 62.100 0.032 0.000 1.132 2 T CB 0.463 69.350 68.868 0.033 0.000 1.039 2 T HN 0.506 nan 8.240 nan 0.000 0.543 3 E N 4.102 124.322 120.200 0.034 0.000 2.318 3 E HA 0.447 4.797 4.350 -0.000 0.000 0.265 3 E C -2.154 174.462 176.600 0.028 0.000 1.069 3 E CA -2.011 54.409 56.400 0.034 0.000 0.893 3 E CB 0.560 30.276 29.700 0.027 0.000 1.076 3 E HN 0.475 nan 8.360 nan 0.000 0.414 4 P HA 0.095 nan 4.420 nan 0.000 0.272 4 P C -0.466 176.829 177.300 -0.009 0.000 1.223 4 P CA -0.218 62.904 63.100 0.036 0.000 0.784 4 P CB 0.484 32.219 31.700 0.059 0.000 0.923 5 L N 3.222 124.417 121.223 -0.046 0.000 2.380 5 L HA 0.308 4.648 4.340 -0.000 0.000 0.273 5 L C -0.087 176.782 176.870 -0.003 0.000 1.138 5 L CA 0.019 54.810 54.840 -0.082 0.000 0.832 5 L CB 0.046 41.994 42.059 -0.184 0.000 1.124 5 L HN 0.256 nan 8.230 nan 0.000 0.454 6 I N 6.178 126.752 120.570 0.007 0.000 2.439 6 I HA 0.265 4.434 4.170 -0.000 0.000 0.283 6 I C -0.879 175.267 176.117 0.048 0.000 1.023 6 I CA -0.418 60.908 61.300 0.042 0.000 1.100 6 I CB 1.631 39.652 38.000 0.035 0.000 1.238 6 I HN 0.433 nan 8.210 nan 0.000 0.445 7 L N 6.496 127.772 121.223 0.087 0.000 2.283 7 L HA 0.365 4.705 4.340 -0.000 0.000 0.281 7 L C -0.004 176.931 176.870 0.109 0.000 1.033 7 L CA -0.673 54.213 54.840 0.077 0.000 0.848 7 L CB 0.880 42.974 42.059 0.059 0.000 1.226 7 L HN 0.482 nan 8.230 nan 0.000 0.429 8 Q N 4.614 124.456 119.800 0.070 0.000 2.352 8 Q HA 0.307 4.647 4.340 -0.000 0.000 0.260 8 Q C -2.091 173.953 176.000 0.074 0.000 0.976 8 Q CA -1.501 54.344 55.803 0.070 0.000 0.881 8 Q CB 1.050 29.815 28.738 0.045 0.000 1.235 8 Q HN 0.328 nan 8.270 nan 0.000 0.419 9 P HA 0.085 nan 4.420 nan 0.000 0.275 9 P C -0.178 177.150 177.300 0.047 0.000 1.266 9 P CA -0.059 63.089 63.100 0.080 0.000 0.793 9 P CB 0.599 32.356 31.700 0.095 0.000 1.074 10 A N 0.496 123.339 122.820 0.037 0.000 1.930 10 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 10 A C 1.147 178.745 177.584 0.023 0.000 1.175 10 A CA 1.405 53.456 52.037 0.023 0.000 0.627 10 A CB -0.514 18.496 19.000 0.017 0.000 0.815 10 A HN 0.489 nan 8.150 nan 0.000 0.443 11 K N -0.504 119.913 120.400 0.028 0.000 2.258 11 K HA 0.405 4.725 4.320 -0.000 0.000 0.236 11 K C -2.874 173.743 176.600 0.028 0.000 1.008 11 K CA -2.499 53.803 56.287 0.024 0.000 0.869 11 K CB 0.849 33.363 32.500 0.023 0.000 1.171 11 K HN -0.043 nan 8.250 nan 0.000 0.447 12 P HA -0.035 nan 4.420 nan 0.000 0.262 12 P C -0.864 176.453 177.300 0.027 0.000 1.199 12 P CA 0.084 63.198 63.100 0.023 0.000 0.763 12 P CB 0.293 32.004 31.700 0.018 0.000 0.790 13 A N 3.907 126.746 122.820 0.031 0.000 2.520 13 A HA 0.136 4.456 4.320 -0.000 0.000 0.245 13 A C 0.785 178.385 177.584 0.026 0.000 1.072 13 A CA 0.139 52.196 52.037 0.033 0.000 0.761 13 A CB -0.255 18.766 19.000 0.035 0.000 1.004 13 A HN 0.630 nan 8.150 nan 0.000 0.499 14 D N -0.064 120.354 120.400 0.029 0.000 2.539 14 D HA 0.478 5.118 4.640 -0.000 0.000 0.232 14 D C 0.042 176.361 176.300 0.031 0.000 1.256 14 D CA 0.600 54.615 54.000 0.025 0.000 0.810 14 D CB 0.052 40.866 40.800 0.023 0.000 1.090 14 D HN 0.676 nan 8.370 nan 0.000 0.519 15 A N -0.823 122.019 122.820 0.037 0.000 2.564 15 A HA 0.818 5.138 4.320 -0.000 0.000 0.288 15 A C -1.476 176.120 177.584 0.021 0.000 1.164 15 A CA -0.702 51.370 52.037 0.059 0.000 0.712 15 A CB 1.876 20.944 19.000 0.112 0.000 1.303 15 A HN 0.421 nan 8.150 nan 0.000 0.418 16 C N -0.117 119.201 119.300 0.030 0.000 3.113 16 C HA 0.623 5.083 4.460 -0.000 0.000 0.376 16 C C -1.793 173.154 174.990 -0.072 0.000 1.077 16 C CA -0.223 58.754 59.018 -0.069 0.000 1.253 16 C CB 0.687 28.394 27.740 -0.054 0.000 1.637 16 C HN 0.943 nan 8.230 nan 0.000 0.535 17 V N 6.811 126.526 119.914 -0.331 0.000 2.407 17 V HA 0.452 4.572 4.120 -0.000 0.000 0.291 17 V C -0.047 175.973 176.094 -0.123 0.000 1.018 17 V CA -0.248 61.895 62.300 -0.262 0.000 0.842 17 V CB 1.450 32.933 31.823 -0.566 0.000 0.996 17 V HN 0.716 nan 8.190 nan 0.000 0.426 18 I N 4.777 125.320 120.570 -0.044 0.000 2.337 18 I HA 0.283 4.452 4.170 -0.000 0.000 0.291 18 I C -0.632 175.518 176.117 0.055 0.000 1.046 18 I CA -0.033 61.271 61.300 0.007 0.000 1.324 18 I CB 0.744 38.699 38.000 -0.076 0.000 1.409 18 I HN 0.598 nan 8.210 nan 0.000 0.494 19 W N 8.647 129.916 121.300 -0.052 0.000 2.499 19 W HA 0.480 5.140 4.660 -0.000 0.000 0.320 19 W C -1.883 174.581 176.519 -0.092 0.000 1.010 19 W CA -1.097 56.190 57.345 -0.097 0.000 1.267 19 W CB 1.463 30.907 29.460 -0.027 0.000 1.316 19 W HN 0.226 nan 8.180 nan 0.000 0.431 20 L N 5.790 127.086 121.223 0.121 0.000 2.325 20 L HA 0.260 4.600 4.340 -0.000 0.000 0.279 20 L C 0.857 177.909 176.870 0.304 0.000 1.054 20 L CA -0.464 54.441 54.840 0.108 0.000 0.804 20 L CB 0.788 42.614 42.059 -0.390 0.000 1.200 20 L HN 0.473 nan 8.230 nan 0.000 0.436 21 H N 0.153 119.619 119.070 0.660 0.000 2.509 21 H HA 0.742 5.297 4.556 -0.000 0.000 0.360 21 H C 0.400 176.183 175.328 0.759 0.000 1.398 21 H CA -0.540 55.944 56.048 0.726 0.000 1.429 21 H CB 0.197 30.298 29.762 0.564 0.000 1.611 21 H HN 0.590 nan 8.280 nan 0.000 0.606 22 G N -0.678 108.676 108.800 0.924 0.000 2.532 22 G HA2 0.353 4.313 3.960 -0.000 0.000 0.291 22 G HA3 0.353 4.313 3.960 -0.000 0.000 0.291 22 G C -0.802 174.446 174.900 0.579 0.000 1.349 22 G CA -0.889 44.636 45.100 0.710 0.000 1.038 22 G HN 0.757 nan 8.290 nan 0.000 0.518 23 L N 0.324 121.759 121.223 0.354 0.000 2.513 23 L HA 0.428 4.768 4.340 -0.000 0.000 0.272 23 L C 1.479 178.445 176.870 0.161 0.000 1.187 23 L CA 1.989 56.943 54.840 0.188 0.000 0.895 23 L CB 0.532 42.657 42.059 0.111 0.000 1.147 23 L HN 1.376 nan 8.230 nan 0.000 0.483 24 G N 2.686 111.534 108.800 0.079 0.000 2.253 24 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.251 24 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.251 24 G C 0.454 175.336 174.900 -0.030 0.000 0.998 24 G CA 0.341 45.459 45.100 0.030 0.000 0.621 24 G HN 1.226 nan 8.290 nan 0.000 0.524 25 A N 0.223 123.018 122.820 -0.040 0.000 2.246 25 A HA 0.698 5.018 4.320 -0.000 0.000 0.291 25 A C 0.339 177.582 177.584 -0.567 0.000 1.103 25 A CA 0.724 52.664 52.037 -0.163 0.000 0.844 25 A CB 0.461 19.464 19.000 0.005 0.000 1.136 25 A HN 0.947 nan 8.150 nan 0.000 0.500 26 D N -2.161 118.002 120.400 -0.396 0.000 2.654 26 D HA 0.344 4.984 4.640 -0.000 0.000 0.255 26 D C 0.938 177.174 176.300 -0.105 0.000 1.101 26 D CA -0.564 53.213 54.000 -0.371 0.000 1.116 26 D CB 0.392 41.160 40.800 -0.053 0.000 1.348 26 D HN 0.484 nan 8.370 nan 0.000 0.609 27 R N -0.722 119.807 120.500 0.049 0.000 2.293 27 R HA -0.121 4.219 4.340 -0.000 0.000 0.219 27 R C 0.543 176.826 176.300 -0.028 0.000 1.091 27 R CA 1.062 57.214 56.100 0.087 0.000 1.004 27 R CB -0.721 29.557 30.300 -0.035 0.000 0.865 27 R HN 0.487 nan 8.270 nan 0.000 0.469 28 Y N 0.975 121.276 120.300 0.002 0.000 2.523 28 Y HA 0.028 4.578 4.550 -0.000 0.000 0.279 28 Y C 1.720 177.564 175.900 -0.093 0.000 1.139 28 Y CA 0.665 58.740 58.100 -0.041 0.000 1.296 28 Y CB 0.026 38.450 38.460 -0.062 0.000 1.045 28 Y HN 0.178 nan 8.280 nan 0.000 0.538 29 D N -0.146 120.280 120.400 0.044 0.000 2.144 29 D HA -0.196 4.444 4.640 -0.000 0.000 0.199 29 D C 1.022 177.078 176.300 -0.405 0.000 0.984 29 D CA 1.421 55.321 54.000 -0.167 0.000 0.834 29 D CB -0.131 40.571 40.800 -0.163 0.000 0.955 29 D HN 0.252 nan 8.370 nan 0.000 0.465 30 F N -0.145 119.699 119.950 -0.177 0.000 2.664 30 F HA 0.301 4.828 4.527 -0.000 0.000 0.303 30 F C 1.673 177.232 175.800 -0.402 0.000 1.092 30 F CA -0.248 57.512 58.000 -0.400 0.000 1.305 30 F CB -0.026 38.558 39.000 -0.693 0.000 1.054 30 F HN -0.021 nan 8.300 nan 0.000 0.565 31 M N 1.129 120.650 119.600 -0.132 0.000 2.086 31 M HA -0.116 4.364 4.480 -0.000 0.000 0.261 31 M C -0.895 175.290 176.300 -0.191 0.000 1.067 31 M CA 2.212 57.429 55.300 -0.138 0.000 1.116 31 M CB -1.017 31.553 32.600 -0.050 0.000 1.348 31 M HN -0.101 nan 8.290 nan 0.000 0.407 32 P HA -0.131 nan 4.420 nan 0.000 0.216 32 P C 1.589 178.744 177.300 -0.241 0.000 1.150 32 P CA 1.277 64.262 63.100 -0.193 0.000 0.837 32 P CB -0.138 31.451 31.700 -0.185 0.000 0.786 33 V N 0.344 120.078 119.914 -0.301 0.000 2.270 33 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 33 V C 2.529 178.358 176.094 -0.441 0.000 1.043 33 V CA 2.278 64.377 62.300 -0.335 0.000 1.014 33 V CB -1.813 29.783 31.823 -0.378 0.000 0.645 33 V HN 0.099 nan 8.190 nan 0.000 0.447 34 A N -0.428 122.044 122.820 -0.580 0.000 1.917 34 A HA -0.299 4.021 4.320 -0.000 0.000 0.219 34 A C 2.175 179.306 177.584 -0.755 0.000 1.182 34 A CA 2.191 53.663 52.037 -0.943 0.000 0.633 34 A CB -0.591 17.935 19.000 -0.791 0.000 0.819 34 A HN 0.635 nan 8.150 nan 0.000 0.448 35 E N -0.510 119.434 120.200 -0.426 0.000 2.085 35 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 35 E C 2.346 178.805 176.600 -0.234 0.000 0.994 35 E CA 1.030 57.264 56.400 -0.278 0.000 0.801 35 E CB -0.293 29.298 29.700 -0.182 0.000 0.743 35 E HN 0.642 nan 8.360 nan 0.000 0.453 36 A N 1.033 123.719 122.820 -0.224 0.000 1.877 36 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 36 A C 2.177 179.678 177.584 -0.138 0.000 1.186 36 A CA 1.090 53.036 52.037 -0.151 0.000 0.620 36 A CB -0.636 18.286 19.000 -0.130 0.000 0.822 36 A HN 0.150 nan 8.150 nan 0.000 0.443 37 L N -1.012 120.098 121.223 -0.188 0.000 2.083 37 L HA -0.239 4.101 4.340 -0.000 0.000 0.209 37 L C 2.852 179.687 176.870 -0.059 0.000 1.083 37 L CA 1.510 56.289 54.840 -0.103 0.000 0.752 37 L CB -0.594 41.416 42.059 -0.082 0.000 0.899 37 L HN 0.503 nan 8.230 nan 0.000 0.433 38 Q N -0.386 119.328 119.800 -0.143 0.000 2.226 38 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 38 Q C 1.955 177.946 176.000 -0.016 0.000 0.975 38 Q CA 0.922 56.707 55.803 -0.029 0.000 0.866 38 Q CB 0.090 28.785 28.738 -0.070 0.000 0.915 38 Q HN 0.419 nan 8.270 nan 0.000 0.440 39 E N -0.337 119.835 120.200 -0.046 0.000 2.338 39 E HA -0.079 4.271 4.350 -0.000 0.000 0.197 39 E C 1.495 178.082 176.600 -0.020 0.000 1.007 39 E CA 0.702 57.083 56.400 -0.032 0.000 0.849 39 E CB 0.191 29.865 29.700 -0.044 0.000 0.774 39 E HN 0.153 nan 8.360 nan 0.000 0.506 40 S N -0.254 115.435 115.700 -0.018 0.000 2.497 40 S HA 0.189 4.659 4.470 -0.000 0.000 0.221 40 S C 0.884 175.489 174.600 0.009 0.000 1.037 40 S CA -0.126 58.066 58.200 -0.013 0.000 0.920 40 S CB 0.586 63.767 63.200 -0.032 0.000 0.800 40 S HN 0.078 nan 8.310 nan 0.000 0.505 41 L N 2.668 123.913 121.223 0.037 0.000 2.321 41 L HA 0.423 4.763 4.340 -0.000 0.000 0.272 41 L C 0.373 177.290 176.870 0.078 0.000 1.050 41 L CA -0.151 54.729 54.840 0.067 0.000 0.893 41 L CB 0.768 42.903 42.059 0.127 0.000 1.272 41 L HN 0.154 nan 8.230 nan 0.000 0.435 42 L N 1.153 122.406 121.223 0.049 0.000 2.418 42 L HA 0.008 4.348 4.340 -0.000 0.000 0.218 42 L C 1.590 178.491 176.870 0.052 0.000 1.125 42 L CA 0.833 55.699 54.840 0.044 0.000 0.835 42 L CB -0.200 41.875 42.059 0.026 0.000 0.953 42 L HN 0.729 nan 8.230 nan 0.000 0.454 43 T N -4.463 110.124 114.554 0.056 0.000 3.331 43 T HA 0.195 4.545 4.350 -0.000 0.000 0.282 43 T C 0.252 174.990 174.700 0.063 0.000 1.010 43 T CA -0.339 61.793 62.100 0.053 0.000 0.928 43 T CB 0.064 68.955 68.868 0.038 0.000 1.154 43 T HN -0.119 nan 8.240 nan 0.000 0.516 44 T N 2.279 116.891 114.554 0.097 0.000 2.791 44 T HA 0.498 4.848 4.350 -0.000 0.000 0.288 44 T C -0.308 174.476 174.700 0.139 0.000 0.999 44 T CA -0.682 61.465 62.100 0.078 0.000 0.952 44 T CB 1.825 70.732 68.868 0.066 0.000 0.938 44 T HN 0.363 nan 8.240 nan 0.000 0.444 45 R N 2.318 122.846 120.500 0.046 0.000 2.459 45 R HA 0.551 4.891 4.340 -0.000 0.000 0.281 45 R C -1.302 174.990 176.300 -0.012 0.000 1.050 45 R CA -0.413 55.749 56.100 0.104 0.000 1.055 45 R CB 0.474 30.808 30.300 0.057 0.000 1.045 45 R HN 0.422 nan 8.270 nan 0.000 0.495 46 F N 3.977 123.956 119.950 0.049 0.000 2.477 46 F HA 0.269 4.796 4.527 -0.000 0.000 0.335 46 F C -0.313 175.515 175.800 0.048 0.000 1.130 46 F CA -0.788 57.252 58.000 0.066 0.000 0.948 46 F CB 2.071 41.101 39.000 0.050 0.000 1.154 46 F HN 0.227 nan 8.300 nan 0.000 0.439 47 V N 4.348 124.354 119.914 0.153 0.000 2.384 47 V HA 0.648 4.768 4.120 -0.000 0.000 0.287 47 V C -0.914 175.271 176.094 0.151 0.000 1.020 47 V CA -0.677 61.696 62.300 0.121 0.000 0.850 47 V CB 1.373 33.234 31.823 0.063 0.000 0.987 47 V HN 0.626 nan 8.190 nan 0.000 0.436 48 L N 8.090 129.396 121.223 0.138 0.000 2.297 48 L HA 0.529 4.869 4.340 -0.000 0.000 0.277 48 L C -2.219 174.753 176.870 0.170 0.000 1.040 48 L CA -1.712 53.232 54.840 0.173 0.000 0.867 48 L CB 1.434 43.569 42.059 0.126 0.000 1.244 48 L HN 0.469 nan 8.230 nan 0.000 0.433 49 P HA 0.084 nan 4.420 nan 0.000 0.274 49 P C -1.209 176.330 177.300 0.397 0.000 1.237 49 P CA -0.439 62.826 63.100 0.275 0.000 0.793 49 P CB 1.131 33.017 31.700 0.310 0.000 0.977 50 Q N 0.754 120.730 119.800 0.292 0.000 2.333 50 Q HA 0.591 4.931 4.340 -0.000 0.000 0.267 50 Q C -0.786 175.220 176.000 0.010 0.000 1.012 50 Q CA -0.966 55.002 55.803 0.276 0.000 0.824 50 Q CB 1.453 30.261 28.738 0.116 0.000 1.290 50 Q HN 0.551 nan 8.270 nan 0.000 0.449 51 A N 5.265 127.846 122.820 -0.397 0.000 2.462 51 A HA 0.375 4.694 4.320 -0.000 0.000 0.243 51 A C -2.198 175.153 177.584 -0.387 0.000 1.076 51 A CA -1.028 50.357 52.037 -1.087 0.000 0.773 51 A CB -0.292 17.622 19.000 -1.810 0.000 1.010 51 A HN 0.631 nan 8.150 nan 0.000 0.493 52 P HA 0.068 nan 4.420 nan 0.000 0.266 52 P C -0.222 177.014 177.300 -0.106 0.000 1.195 52 P CA 0.308 63.345 63.100 -0.104 0.000 0.768 52 P CB 0.197 31.878 31.700 -0.032 0.000 0.838 53 T N 5.155 119.668 114.554 -0.069 0.000 2.727 53 T HA 0.281 4.631 4.350 -0.000 0.000 0.295 53 T C 0.428 175.102 174.700 -0.043 0.000 0.915 53 T CA -0.039 62.026 62.100 -0.060 0.000 1.066 53 T CB -0.126 68.712 68.868 -0.051 0.000 0.891 53 T HN 0.314 nan 8.240 nan 0.000 0.516 54 R N 3.551 124.029 120.500 -0.036 0.000 2.771 54 R HA 0.455 4.795 4.340 -0.000 0.000 0.274 54 R C -2.934 173.362 176.300 -0.007 0.000 0.987 54 R CA -2.390 53.700 56.100 -0.017 0.000 0.908 54 R CB 1.272 31.569 30.300 -0.005 0.000 1.213 54 R HN 0.279 nan 8.270 nan 0.000 0.468 55 P HA -0.026 nan 4.420 nan 0.000 0.262 55 P C -0.915 176.407 177.300 0.037 0.000 1.182 55 P CA 0.015 63.125 63.100 0.017 0.000 0.761 55 P CB 0.486 32.194 31.700 0.014 0.000 0.795 56 V N 3.929 123.879 119.914 0.059 0.000 2.444 56 V HA 0.123 4.242 4.120 -0.000 0.000 0.294 56 V C 1.365 177.498 176.094 0.065 0.000 1.022 56 V CA -0.119 62.217 62.300 0.059 0.000 0.850 56 V CB 1.238 33.097 31.823 0.059 0.000 0.992 56 V HN 0.536 nan 8.190 nan 0.000 0.426 57 T N 4.741 119.331 114.554 0.060 0.000 2.708 57 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 57 T C 1.778 176.509 174.700 0.052 0.000 1.037 57 T CA 2.362 64.495 62.100 0.055 0.000 1.146 57 T CB -0.234 68.667 68.868 0.056 0.000 0.865 57 T HN 0.812 nan 8.240 nan 0.000 0.435 58 I N -0.604 119.997 120.570 0.052 0.000 2.916 58 I HA 0.025 4.194 4.170 -0.000 0.000 0.267 58 I C 1.127 177.265 176.117 0.035 0.000 1.263 58 I CA 1.209 62.534 61.300 0.042 0.000 1.471 58 I CB -0.297 37.728 38.000 0.042 0.000 1.089 58 I HN -0.004 nan 8.210 nan 0.000 0.468 59 N N 1.533 120.260 118.700 0.046 0.000 2.251 59 N HA 0.198 4.937 4.740 -0.000 0.000 0.217 59 N C 1.180 176.735 175.510 0.076 0.000 1.124 59 N CA 0.809 53.885 53.050 0.042 0.000 0.843 59 N CB 0.981 39.495 38.487 0.045 0.000 1.024 59 N HN 0.612 nan 8.380 nan 0.000 0.501 60 G N -0.045 108.796 108.800 0.068 0.000 2.143 60 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.249 60 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.249 60 G C 0.886 175.837 174.900 0.084 0.000 0.981 60 G CA 0.350 45.493 45.100 0.072 0.000 0.665 60 G HN 0.715 nan 8.290 nan 0.000 0.528 61 G N -1.678 107.174 108.800 0.087 0.000 2.199 61 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.254 61 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.254 61 G C 0.494 175.448 174.900 0.089 0.000 0.982 61 G CA 0.560 45.703 45.100 0.071 0.000 0.632 61 G HN 1.898 nan 8.290 nan 0.000 0.529 62 Y N 2.416 122.717 120.300 0.002 0.000 2.810 62 Y HA 0.317 4.867 4.550 -0.000 0.000 0.332 62 Y C 0.875 176.770 175.900 -0.008 0.000 1.243 62 Y CA 0.862 58.960 58.100 -0.003 0.000 1.537 62 Y CB 0.400 38.858 38.460 -0.003 0.000 1.265 62 Y HN 0.361 nan 8.280 nan 0.000 0.572 63 E N 7.459 127.512 120.200 -0.245 0.000 2.259 63 E HA 0.407 4.757 4.350 -0.000 0.000 0.281 63 E C -0.563 176.009 176.600 -0.047 0.000 1.027 63 E CA -0.371 55.951 56.400 -0.131 0.000 0.838 63 E CB 0.773 30.363 29.700 -0.183 0.000 1.066 63 E HN 0.660 nan 8.360 nan 0.000 0.401 64 M N 0.844 120.460 119.600 0.026 0.000 2.694 64 M HA 0.426 4.905 4.480 -0.000 0.000 0.276 64 M C -3.009 173.282 176.300 -0.014 0.000 1.167 64 M CA -2.145 53.189 55.300 0.057 0.000 0.849 64 M CB 1.986 34.690 32.600 0.172 0.000 1.705 64 M HN -0.018 nan 8.290 nan 0.000 0.504 65 P HA 0.161 nan 4.420 nan 0.000 0.262 65 P C -1.130 176.089 177.300 -0.136 0.000 1.199 65 P CA 0.453 63.483 63.100 -0.117 0.000 0.763 65 P CB 0.652 32.251 31.700 -0.169 0.000 0.790 66 S N 2.718 118.282 115.700 -0.227 0.000 2.614 66 S HA 0.293 4.763 4.470 -0.000 0.000 0.275 66 S C 0.118 174.549 174.600 -0.281 0.000 1.161 66 S CA -0.624 57.439 58.200 -0.227 0.000 0.969 66 S CB 0.366 63.504 63.200 -0.104 0.000 1.059 66 S HN 0.360 nan 8.310 nan 0.000 0.482 67 W N 3.697 124.932 121.300 -0.108 0.000 2.436 67 W HA 0.149 4.809 4.660 -0.000 0.000 0.284 67 W C 0.360 176.874 176.519 -0.009 0.000 1.225 67 W CA 0.144 57.440 57.345 -0.081 0.000 1.271 67 W CB 0.155 29.562 29.460 -0.088 0.000 1.114 67 W HN 0.777 nan 8.180 nan 0.000 0.559 68 Y N -3.260 117.174 120.300 0.223 0.000 2.620 68 Y HA 0.329 4.879 4.550 -0.000 0.000 0.331 68 Y C -1.064 174.900 175.900 0.106 0.000 1.173 68 Y CA -2.477 55.703 58.100 0.133 0.000 1.076 68 Y CB -0.006 38.517 38.460 0.106 0.000 1.336 68 Y HN -0.374 nan 8.280 nan 0.000 0.459 69 D N 1.541 122.075 120.400 0.224 0.000 2.399 69 D HA 0.363 5.002 4.640 -0.000 0.000 0.241 69 D C -0.724 175.716 176.300 0.234 0.000 1.133 69 D CA 0.333 54.425 54.000 0.152 0.000 0.890 69 D CB 0.700 41.574 40.800 0.123 0.000 1.201 69 D HN 0.606 nan 8.370 nan 0.000 0.432 70 I N 3.332 123.992 120.570 0.150 0.000 2.410 70 I HA 0.202 4.372 4.170 -0.000 0.000 0.286 70 I C 1.024 177.209 176.117 0.112 0.000 1.009 70 I CA -0.543 60.857 61.300 0.168 0.000 1.111 70 I CB 1.769 39.856 38.000 0.145 0.000 1.262 70 I HN 0.324 nan 8.210 nan 0.000 0.443 71 K N 4.250 124.715 120.400 0.107 0.000 2.308 71 K HA 0.465 4.785 4.320 -0.000 0.000 0.197 71 K C 0.375 177.013 176.600 0.062 0.000 1.049 71 K CA 0.257 56.590 56.287 0.077 0.000 0.991 71 K CB 0.673 33.216 32.500 0.071 0.000 0.836 71 K HN 0.666 nan 8.250 nan 0.000 0.500 72 A N 0.107 122.967 122.820 0.066 0.000 2.604 72 A HA 0.497 4.817 4.320 -0.000 0.000 0.295 72 A C -0.260 177.354 177.584 0.051 0.000 1.067 72 A CA -0.668 51.399 52.037 0.050 0.000 0.683 72 A CB 1.111 20.137 19.000 0.043 0.000 1.281 72 A HN 0.000 nan 8.150 nan 0.000 0.407 73 M N 0.078 119.698 119.600 0.034 0.000 2.730 73 M HA 0.252 4.732 4.480 -0.000 0.000 0.258 73 M C 0.395 176.700 176.300 0.010 0.000 1.279 73 M CA 0.763 56.076 55.300 0.021 0.000 1.183 73 M CB 0.522 33.128 32.600 0.010 0.000 1.291 73 M HN 0.514 nan 8.290 nan 0.000 0.518 74 S N 0.025 115.732 115.700 0.011 0.000 2.564 74 S HA 0.466 4.936 4.470 -0.000 0.000 0.274 74 S C -1.977 172.630 174.600 0.011 0.000 1.124 74 S CA -0.879 57.325 58.200 0.007 0.000 0.869 74 S CB 2.056 65.257 63.200 0.001 0.000 1.105 74 S HN 0.160 nan 8.310 nan 0.000 0.472 75 P HA 0.338 nan 4.420 nan 0.000 0.257 75 P C -0.350 176.957 177.300 0.011 0.000 1.241 75 P CA 0.106 63.211 63.100 0.007 0.000 0.816 75 P CB 0.260 31.963 31.700 0.006 0.000 1.150 76 A N 1.023 123.853 122.820 0.017 0.000 2.271 76 A HA 0.474 4.794 4.320 -0.000 0.000 0.317 76 A C 0.204 177.808 177.584 0.033 0.000 1.245 76 A CA -0.668 51.384 52.037 0.024 0.000 0.857 76 A CB 0.595 19.610 19.000 0.025 0.000 1.175 76 A HN -0.019 nan 8.150 nan 0.000 0.512 77 R N 1.066 121.591 120.500 0.041 0.000 2.594 77 R HA 0.438 4.778 4.340 -0.000 0.000 0.272 77 R C -0.072 176.270 176.300 0.070 0.000 1.074 77 R CA 0.136 56.273 56.100 0.061 0.000 1.105 77 R CB 0.861 31.210 30.300 0.083 0.000 1.008 77 R HN 0.603 nan 8.270 nan 0.000 0.472 78 S N 2.910 118.659 115.700 0.082 0.000 2.672 78 S HA 0.516 4.985 4.470 -0.000 0.000 0.291 78 S C -0.621 174.044 174.600 0.108 0.000 1.145 78 S CA -0.868 57.379 58.200 0.078 0.000 1.013 78 S CB 0.479 63.717 63.200 0.062 0.000 1.017 78 S HN 0.555 nan 8.310 nan 0.000 0.487 79 I N 1.477 122.105 120.570 0.097 0.000 3.067 79 I HA 0.743 4.913 4.170 -0.000 0.000 0.312 79 I C -0.250 175.920 176.117 0.089 0.000 1.073 79 I CA -0.864 60.520 61.300 0.139 0.000 1.016 79 I CB 2.060 40.121 38.000 0.101 0.000 1.227 79 I HN 0.489 nan 8.210 nan 0.000 0.456 80 S N 3.120 118.905 115.700 0.142 0.000 2.416 80 S HA 0.288 4.758 4.470 -0.000 0.000 0.287 80 S C 0.742 175.357 174.600 0.025 0.000 1.139 80 S CA -0.735 57.521 58.200 0.093 0.000 1.058 80 S CB 0.350 63.629 63.200 0.132 0.000 0.967 80 S HN 0.715 nan 8.310 nan 0.000 0.495 81 L N 4.791 126.001 121.223 -0.020 0.000 2.109 81 L HA -0.012 4.327 4.340 -0.000 0.000 0.207 81 L C 2.189 179.030 176.870 -0.048 0.000 1.086 81 L CA 1.599 56.394 54.840 -0.075 0.000 0.760 81 L CB -0.594 41.432 42.059 -0.054 0.000 0.910 81 L HN 0.805 nan 8.230 nan 0.000 0.437 82 E N 0.092 120.293 120.200 0.001 0.000 2.048 82 E HA -0.301 4.049 4.350 -0.000 0.000 0.202 82 E C 1.863 178.486 176.600 0.038 0.000 1.021 82 E CA 2.108 58.520 56.400 0.020 0.000 0.825 82 E CB -0.054 29.667 29.700 0.035 0.000 0.756 82 E HN 0.617 nan 8.360 nan 0.000 0.454 83 E N 0.272 120.519 120.200 0.079 0.000 2.152 83 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 83 E C 2.174 178.872 176.600 0.164 0.000 0.983 83 E CA 0.391 56.870 56.400 0.133 0.000 0.818 83 E CB -0.064 29.743 29.700 0.178 0.000 0.758 83 E HN 0.124 nan 8.360 nan 0.000 0.467 84 L N 1.843 123.128 121.223 0.102 0.000 2.046 84 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 84 L C 1.993 178.811 176.870 -0.087 0.000 1.077 84 L CA 1.816 56.659 54.840 0.006 0.000 0.747 84 L CB -0.239 41.629 42.059 -0.319 0.000 0.896 84 L HN -0.023 nan 8.230 nan 0.000 0.432 85 E N -0.152 119.977 120.200 -0.118 0.000 2.077 85 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 85 E C 2.269 178.879 176.600 0.016 0.000 0.989 85 E CA 1.827 58.179 56.400 -0.080 0.000 0.800 85 E CB -0.614 29.059 29.700 -0.045 0.000 0.746 85 E HN 0.629 nan 8.360 nan 0.000 0.452 86 V N -0.751 119.194 119.914 0.051 0.000 2.427 86 V HA -0.155 3.965 4.120 -0.000 0.000 0.248 86 V C 2.312 178.474 176.094 0.112 0.000 1.051 86 V CA 1.859 64.207 62.300 0.080 0.000 1.048 86 V CB -0.521 31.354 31.823 0.086 0.000 0.666 86 V HN 0.004 nan 8.190 nan 0.000 0.456 87 S N 0.873 116.667 115.700 0.156 0.000 2.368 87 S HA -0.065 4.404 4.470 -0.000 0.000 0.225 87 S C 2.248 176.878 174.600 0.049 0.000 1.030 87 S CA 1.766 60.090 58.200 0.207 0.000 0.999 87 S CB -0.633 62.771 63.200 0.340 0.000 0.844 87 S HN 0.945 nan 8.310 nan 0.000 0.459 88 A N 1.041 123.872 122.820 0.018 0.000 1.898 88 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 88 A C 2.045 179.646 177.584 0.029 0.000 1.181 88 A CA 1.466 53.507 52.037 0.008 0.000 0.620 88 A CB -0.365 18.678 19.000 0.070 0.000 0.819 88 A HN 0.267 nan 8.150 nan 0.000 0.442 89 K N -0.456 119.975 120.400 0.052 0.000 2.155 89 K HA -0.058 4.262 4.320 -0.000 0.000 0.203 89 K C 1.922 178.552 176.600 0.049 0.000 1.052 89 K CA 1.643 57.967 56.287 0.061 0.000 0.948 89 K CB -0.490 32.050 32.500 0.066 0.000 0.728 89 K HN 0.695 nan 8.250 nan 0.000 0.448 90 M N -1.211 118.422 119.600 0.056 0.000 2.319 90 M HA -0.022 4.458 4.480 -0.000 0.000 0.265 90 M C 1.406 177.715 176.300 0.015 0.000 1.068 90 M CA 1.475 56.811 55.300 0.059 0.000 1.118 90 M CB -0.308 32.361 32.600 0.115 0.000 1.395 90 M HN -0.161 nan 8.290 nan 0.000 0.435 91 V N 0.545 120.436 119.914 -0.039 0.000 2.323 91 V HA -0.199 3.921 4.120 -0.000 0.000 0.244 91 V C 2.384 178.396 176.094 -0.137 0.000 1.041 91 V CA 2.347 64.576 62.300 -0.119 0.000 1.025 91 V CB -1.120 30.584 31.823 -0.198 0.000 0.656 91 V HN 0.623 nan 8.190 nan 0.000 0.451 92 T N -0.286 114.207 114.554 -0.101 0.000 2.720 92 T HA -0.221 4.128 4.350 -0.000 0.000 0.268 92 T C 1.643 176.320 174.700 -0.039 0.000 1.037 92 T CA 1.810 63.854 62.100 -0.094 0.000 1.144 92 T CB -0.413 68.500 68.868 0.074 0.000 0.864 92 T HN 0.456 nan 8.240 nan 0.000 0.444 93 D N 0.840 121.243 120.400 0.004 0.000 2.182 93 D HA -0.014 4.626 4.640 -0.000 0.000 0.201 93 D C 2.007 178.305 176.300 -0.002 0.000 0.986 93 D CA 0.678 54.692 54.000 0.023 0.000 0.847 93 D CB -0.292 40.529 40.800 0.035 0.000 0.942 93 D HN 0.334 nan 8.370 nan 0.000 0.467 94 L N 0.068 121.271 121.223 -0.033 0.000 2.217 94 L HA -0.025 4.315 4.340 -0.000 0.000 0.211 94 L C 2.295 179.116 176.870 -0.082 0.000 1.107 94 L CA 0.346 55.160 54.840 -0.042 0.000 0.783 94 L CB -0.025 42.007 42.059 -0.045 0.000 0.919 94 L HN 0.008 nan 8.230 nan 0.000 0.442 95 I N -0.593 119.887 120.570 -0.151 0.000 2.286 95 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 95 I C 2.299 178.372 176.117 -0.074 0.000 1.104 95 I CA 0.941 62.112 61.300 -0.215 0.000 1.397 95 I CB -0.037 37.640 38.000 -0.538 0.000 1.072 95 I HN 0.137 nan 8.210 nan 0.000 0.417 96 E N 0.855 121.058 120.200 0.005 0.000 2.204 96 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 96 E C 2.140 178.763 176.600 0.039 0.000 0.989 96 E CA 1.146 57.593 56.400 0.078 0.000 0.824 96 E CB -0.081 29.685 29.700 0.110 0.000 0.756 96 E HN 0.468 nan 8.360 nan 0.000 0.477 97 A N 0.195 123.023 122.820 0.015 0.000 1.897 97 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 97 A C 1.961 179.548 177.584 0.006 0.000 1.181 97 A CA 0.967 53.011 52.037 0.012 0.000 0.620 97 A CB -0.247 18.758 19.000 0.009 0.000 0.821 97 A HN 0.097 nan 8.150 nan 0.000 0.443 98 Q N 0.098 119.892 119.800 -0.010 0.000 2.079 98 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 98 Q C 1.921 177.919 176.000 -0.002 0.000 0.974 98 Q CA 1.718 57.513 55.803 -0.014 0.000 0.840 98 Q CB -0.444 28.270 28.738 -0.040 0.000 0.898 98 Q HN 0.689 nan 8.270 nan 0.000 0.430 99 K N 0.460 120.864 120.400 0.008 0.000 2.032 99 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 99 K C 2.164 178.777 176.600 0.022 0.000 1.048 99 K CA 1.333 57.635 56.287 0.025 0.000 0.927 99 K CB -0.132 32.403 32.500 0.059 0.000 0.712 99 K HN -0.001 nan 8.250 nan 0.000 0.441 100 R N 0.103 120.617 120.500 0.023 0.000 2.127 100 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 100 R C 2.083 178.392 176.300 0.015 0.000 1.134 100 R CA 1.975 58.087 56.100 0.020 0.000 0.975 100 R CB -0.253 30.061 30.300 0.022 0.000 0.865 100 R HN 0.450 nan 8.270 nan 0.000 0.447 101 T N -4.171 110.391 114.554 0.013 0.000 2.951 101 T HA 0.091 4.441 4.350 -0.000 0.000 0.268 101 T C 1.199 175.905 174.700 0.011 0.000 1.073 101 T CA 0.885 62.993 62.100 0.012 0.000 1.134 101 T CB 0.430 69.305 68.868 0.011 0.000 0.884 101 T HN 0.358 nan 8.240 nan 0.000 0.479 102 G N 1.010 109.816 108.800 0.010 0.000 2.189 102 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.113 102 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.113 102 G C -0.242 174.663 174.900 0.008 0.000 1.038 102 G CA -0.396 44.710 45.100 0.009 0.000 0.704 102 G HN 0.612 nan 8.290 nan 0.000 0.490 103 I N 0.895 121.468 120.570 0.005 0.000 2.359 103 I HA 0.361 4.531 4.170 -0.000 0.000 0.294 103 I C 0.162 176.277 176.117 -0.003 0.000 0.987 103 I CA -0.842 60.458 61.300 -0.001 0.000 1.225 103 I CB 1.446 39.440 38.000 -0.010 0.000 1.366 103 I HN 0.090 nan 8.210 nan 0.000 0.466 104 D N 4.023 124.419 120.400 -0.007 0.000 2.382 104 D HA 0.255 4.895 4.640 -0.000 0.000 0.245 104 D C 0.969 177.255 176.300 -0.023 0.000 1.120 104 D CA 0.054 54.050 54.000 -0.007 0.000 0.890 104 D CB 1.777 42.571 40.800 -0.010 0.000 1.201 104 D HN 0.623 nan 8.370 nan 0.000 0.433 105 A N 2.509 125.334 122.820 0.007 0.000 1.908 105 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 105 A C 1.969 179.508 177.584 -0.076 0.000 1.181 105 A CA 2.094 54.142 52.037 0.019 0.000 0.627 105 A CB -0.876 18.222 19.000 0.163 0.000 0.818 105 A HN 0.636 nan 8.150 nan 0.000 0.445 106 S N -1.056 114.602 115.700 -0.071 0.000 2.603 106 S HA 0.032 4.502 4.470 -0.000 0.000 0.229 106 S C 1.323 175.786 174.600 -0.228 0.000 0.972 106 S CA 0.548 58.669 58.200 -0.132 0.000 0.935 106 S CB -0.217 62.942 63.200 -0.067 0.000 0.769 106 S HN 0.606 nan 8.310 nan 0.000 0.536 107 R N 0.061 120.439 120.500 -0.204 0.000 2.437 107 R HA 0.426 4.766 4.340 -0.000 0.000 0.257 107 R C -0.464 175.684 176.300 -0.254 0.000 0.927 107 R CA -0.069 55.928 56.100 -0.172 0.000 1.078 107 R CB 0.299 30.586 30.300 -0.021 0.000 1.161 107 R HN 0.444 nan 8.270 nan 0.000 0.529 108 I N 1.502 121.836 120.570 -0.394 0.000 2.331 108 I HA 0.258 4.427 4.170 -0.000 0.000 0.292 108 I C -0.503 175.229 176.117 -0.641 0.000 0.998 108 I CA -0.525 60.566 61.300 -0.348 0.000 1.267 108 I CB 0.772 38.622 38.000 -0.249 0.000 1.386 108 I HN -0.225 nan 8.210 nan 0.000 0.476 109 F N 6.141 126.007 119.950 -0.139 0.000 2.492 109 F HA 0.532 5.059 4.527 -0.000 0.000 0.327 109 F C -0.315 175.366 175.800 -0.199 0.000 1.079 109 F CA -0.923 57.002 58.000 -0.125 0.000 0.967 109 F CB 1.161 40.127 39.000 -0.057 0.000 1.169 109 F HN 0.116 nan 8.300 nan 0.000 0.472 110 L N 2.520 123.688 121.223 -0.092 0.000 2.317 110 L HA 0.801 5.141 4.340 -0.000 0.000 0.281 110 L C -0.223 176.483 176.870 -0.274 0.000 1.024 110 L CA -0.742 53.972 54.840 -0.211 0.000 0.810 110 L CB 1.232 43.116 42.059 -0.292 0.000 1.240 110 L HN 0.773 nan 8.230 nan 0.000 0.427 111 A N 1.811 124.387 122.820 -0.407 0.000 2.449 111 A HA 0.957 5.277 4.320 -0.000 0.000 0.302 111 A C -0.460 176.630 177.584 -0.823 0.000 1.048 111 A CA -0.112 51.480 52.037 -0.742 0.000 0.708 111 A CB 1.825 20.118 19.000 -1.178 0.000 1.274 111 A HN 0.754 nan 8.150 nan 0.000 0.410 112 G N -0.123 108.196 108.800 -0.802 0.000 2.746 112 G HA2 0.586 4.546 3.960 -0.000 0.000 0.297 112 G HA3 0.586 4.546 3.960 -0.000 0.000 0.297 112 G C -1.647 173.060 174.900 -0.323 0.000 1.426 112 G CA -0.440 44.344 45.100 -0.525 0.000 0.989 112 G HN 1.044 nan 8.290 nan 0.000 0.520 113 F N 2.590 122.399 119.950 -0.235 0.000 2.469 113 F HA 0.640 5.166 4.527 -0.000 0.000 0.332 113 F C 1.080 176.947 175.800 0.112 0.000 1.103 113 F CA 0.693 58.683 58.000 -0.018 0.000 0.979 113 F CB 2.138 41.273 39.000 0.224 0.000 1.137 113 F HN 0.867 nan 8.300 nan 0.000 0.463 114 S N 2.510 117.852 115.700 -0.597 0.000 4.150 114 S HA -0.446 4.024 4.470 -0.000 0.000 0.541 114 S C 1.655 176.306 174.600 0.085 0.000 1.860 114 S CA 1.964 60.016 58.200 -0.247 0.000 4.226 114 S CB -1.558 61.523 63.200 -0.197 0.000 0.445 114 S HN 0.969 nan 8.310 nan 0.000 0.470 115 Q N 0.850 120.775 119.800 0.208 0.000 2.170 115 Q HA -0.065 4.275 4.340 -0.000 0.000 0.203 115 Q C 2.192 178.326 176.000 0.223 0.000 0.976 115 Q CA 1.691 57.649 55.803 0.259 0.000 0.858 115 Q CB -0.919 27.941 28.738 0.203 0.000 0.907 115 Q HN 0.770 nan 8.270 nan 0.000 0.433 116 G N -0.349 108.560 108.800 0.180 0.000 2.432 116 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.219 116 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.219 116 G C 1.244 175.972 174.900 -0.287 0.000 1.135 116 G CA 0.706 45.683 45.100 -0.206 0.000 0.767 116 G HN 0.510 nan 8.290 nan 0.000 0.550 117 G N 0.732 109.431 108.800 -0.170 0.000 2.448 117 G HA2 0.156 4.116 3.960 -0.000 0.000 0.218 117 G HA3 0.156 4.116 3.960 -0.000 0.000 0.218 117 G C 1.926 176.695 174.900 -0.218 0.000 1.135 117 G CA 1.278 46.205 45.100 -0.289 0.000 0.784 117 G HN 0.582 nan 8.290 nan 0.000 0.543 118 A N 0.252 123.057 122.820 -0.025 0.000 1.929 118 A HA 0.154 4.474 4.320 -0.000 0.000 0.216 118 A C 2.527 180.099 177.584 -0.020 0.000 1.176 118 A CA 1.530 53.569 52.037 0.003 0.000 0.628 118 A CB -0.390 18.616 19.000 0.009 0.000 0.816 118 A HN 0.216 nan 8.150 nan 0.000 0.444 119 V N -0.592 119.288 119.914 -0.057 0.000 2.427 119 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 119 V C 2.515 178.532 176.094 -0.128 0.000 1.051 119 V CA 1.816 64.048 62.300 -0.113 0.000 1.048 119 V CB -0.608 31.030 31.823 -0.309 0.000 0.666 119 V HN 0.352 nan 8.190 nan 0.000 0.456 120 V N -0.774 118.995 119.914 -0.241 0.000 2.358 120 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 120 V C 2.241 178.257 176.094 -0.131 0.000 1.047 120 V CA 1.873 64.009 62.300 -0.274 0.000 1.035 120 V CB -0.665 30.908 31.823 -0.418 0.000 0.658 120 V HN 0.417 nan 8.190 nan 0.000 0.452 121 F N -0.147 119.775 119.950 -0.046 0.000 2.095 121 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 121 F C 2.519 178.412 175.800 0.154 0.000 1.104 121 F CA 1.975 60.041 58.000 0.110 0.000 1.232 121 F CB -0.965 37.935 39.000 -0.166 0.000 0.987 121 F HN 0.270 nan 8.300 nan 0.000 0.475 122 H N -0.303 118.874 119.070 0.179 0.000 2.389 122 H HA -0.094 4.462 4.556 -0.000 0.000 0.299 122 H C 1.935 177.322 175.328 0.099 0.000 1.081 122 H CA 1.967 58.096 56.048 0.135 0.000 1.345 122 H CB -0.106 29.658 29.762 0.003 0.000 1.393 122 H HN 0.173 nan 8.280 nan 0.000 0.520 123 T N 0.780 115.400 114.554 0.109 0.000 2.737 123 T HA -0.055 4.295 4.350 -0.000 0.000 0.265 123 T C 2.252 176.920 174.700 -0.055 0.000 1.038 123 T CA 1.366 63.481 62.100 0.026 0.000 1.144 123 T CB -0.527 68.290 68.868 -0.085 0.000 0.866 123 T HN 0.470 nan 8.240 nan 0.000 0.434 124 A N 0.974 123.690 122.820 -0.174 0.000 1.858 124 A HA 0.049 4.369 4.320 -0.000 0.000 0.216 124 A C 1.594 178.937 177.584 -0.401 0.000 1.190 124 A CA 1.349 53.133 52.037 -0.422 0.000 0.617 124 A CB -0.701 17.809 19.000 -0.817 0.000 0.827 124 A HN 0.495 nan 8.150 nan 0.000 0.443 125 F N -1.440 118.593 119.950 0.139 0.000 2.653 125 F HA 0.422 4.949 4.527 -0.000 0.000 0.304 125 F C 1.312 177.104 175.800 -0.014 0.000 1.092 125 F CA -0.169 57.883 58.000 0.085 0.000 1.279 125 F CB 0.415 39.498 39.000 0.138 0.000 1.044 125 F HN 0.103 nan 8.300 nan 0.000 0.564 126 I N -1.827 118.765 120.570 0.035 0.000 4.193 126 I HA 0.006 4.176 4.170 -0.000 0.000 0.287 126 I C 1.517 177.600 176.117 -0.056 0.000 1.175 126 I CA 0.201 61.447 61.300 -0.089 0.000 1.320 126 I CB 0.069 37.840 38.000 -0.383 0.000 1.523 126 I HN -0.115 nan 8.210 nan 0.000 0.450 127 N N 0.729 119.414 118.700 -0.024 0.000 2.245 127 N HA -0.076 4.664 4.740 -0.000 0.000 0.185 127 N C 0.439 176.034 175.510 0.142 0.000 1.036 127 N CA 0.712 53.812 53.050 0.083 0.000 0.857 127 N CB -0.002 38.574 38.487 0.147 0.000 1.015 127 N HN 0.277 nan 8.380 nan 0.000 0.436 128 W N 3.829 125.079 121.300 -0.083 0.000 2.388 128 W HA 0.083 4.743 4.660 -0.000 0.000 0.308 128 W C 0.326 176.794 176.519 -0.085 0.000 1.263 128 W CA -0.286 57.005 57.345 -0.089 0.000 1.286 128 W CB 0.486 29.869 29.460 -0.128 0.000 1.294 128 W HN 0.249 nan 8.180 nan 0.000 0.493 129 Q N 4.711 124.248 119.800 -0.439 0.000 2.201 129 Q HA 0.375 4.715 4.340 -0.000 0.000 0.217 129 Q C 0.261 175.947 176.000 -0.524 0.000 0.860 129 Q CA -0.136 55.447 55.803 -0.367 0.000 0.984 129 Q CB 0.687 29.277 28.738 -0.247 0.000 1.095 129 Q HN 0.356 nan 8.270 nan 0.000 0.477 130 G N 0.766 108.996 108.800 -0.949 0.000 3.211 130 G HA2 0.572 4.531 3.960 -0.000 0.000 0.262 130 G HA3 0.572 4.531 3.960 -0.000 0.000 0.262 130 G C -2.885 171.901 174.900 -0.190 0.000 1.352 130 G CA -1.971 42.737 45.100 -0.654 0.000 1.004 130 G HN 0.013 nan 8.290 nan 0.000 0.559 131 P HA 0.448 nan 4.420 nan 0.000 0.268 131 P C -0.941 176.549 177.300 0.316 0.000 1.205 131 P CA 0.066 63.235 63.100 0.116 0.000 0.771 131 P CB 1.011 32.741 31.700 0.050 0.000 0.858 132 L N 1.780 123.075 121.223 0.121 0.000 2.592 132 L HA 0.466 4.806 4.340 -0.000 0.000 0.258 132 L C 0.994 177.745 176.870 -0.198 0.000 0.926 132 L CA 0.075 54.888 54.840 -0.044 0.000 0.885 132 L CB 1.433 43.458 42.059 -0.057 0.000 1.380 132 L HN 0.464 nan 8.230 nan 0.000 0.415 133 G N 1.642 110.155 108.800 -0.479 0.000 2.421 133 G HA2 0.450 4.410 3.960 -0.000 0.000 0.217 133 G HA3 0.450 4.410 3.960 -0.000 0.000 0.217 133 G C 0.529 175.176 174.900 -0.422 0.000 1.143 133 G CA 0.828 45.477 45.100 -0.752 0.000 0.784 133 G HN 1.271 nan 8.290 nan 0.000 0.541 134 G N -2.382 106.281 108.800 -0.227 0.000 2.324 134 G HA2 0.412 4.371 3.960 -0.000 0.000 0.293 134 G HA3 0.412 4.371 3.960 -0.000 0.000 0.293 134 G C -2.142 172.886 174.900 0.214 0.000 1.297 134 G CA -0.186 45.075 45.100 0.268 0.000 0.853 134 G HN 0.604 nan 8.290 nan 0.000 0.535 135 V N 0.184 120.244 119.914 0.243 0.000 2.686 135 V HA 0.639 4.759 4.120 -0.000 0.000 0.306 135 V C -0.606 175.406 176.094 -0.137 0.000 1.065 135 V CA -0.527 61.782 62.300 0.016 0.000 0.894 135 V CB 1.677 33.538 31.823 0.064 0.000 1.004 135 V HN 0.680 nan 8.190 nan 0.000 0.424 136 I N 3.936 124.321 120.570 -0.309 0.000 2.382 136 I HA 0.731 4.901 4.170 -0.000 0.000 0.286 136 I C 0.240 176.051 176.117 -0.511 0.000 1.002 136 I CA -0.332 60.691 61.300 -0.462 0.000 1.135 136 I CB 1.844 39.534 38.000 -0.516 0.000 1.288 136 I HN 0.678 nan 8.210 nan 0.000 0.448 137 A N 7.591 130.162 122.820 -0.415 0.000 2.273 137 A HA 0.826 5.146 4.320 -0.000 0.000 0.315 137 A C -0.924 176.519 177.584 -0.234 0.000 1.256 137 A CA -0.419 51.374 52.037 -0.406 0.000 0.851 137 A CB 0.389 19.138 19.000 -0.418 0.000 1.172 137 A HN 0.581 nan 8.150 nan 0.000 0.508 138 L N 1.944 123.039 121.223 -0.212 0.000 2.287 138 L HA 0.434 4.774 4.340 -0.000 0.000 0.287 138 L C 0.826 177.566 176.870 -0.216 0.000 1.022 138 L CA 0.301 55.087 54.840 -0.091 0.000 0.814 138 L CB 1.329 43.504 42.059 0.193 0.000 1.217 138 L HN 0.805 nan 8.230 nan 0.000 0.420 139 S N 0.484 115.962 115.700 -0.371 0.000 3.631 139 S HA -0.190 4.280 4.470 -0.000 0.000 0.366 139 S C 0.237 174.702 174.600 -0.225 0.000 0.993 139 S CA 1.342 59.178 58.200 -0.606 0.000 1.167 139 S CB -1.176 61.712 63.200 -0.520 0.000 0.909 139 S HN 0.906 nan 8.310 nan 0.000 0.478 140 T N -0.602 113.983 114.554 0.051 0.000 2.669 140 T HA 0.819 5.168 4.350 -0.000 0.000 0.283 140 T C -1.430 173.621 174.700 0.585 0.000 1.019 140 T CA -0.091 62.180 62.100 0.284 0.000 1.039 140 T CB 1.383 70.310 68.868 0.099 0.000 1.374 140 T HN 0.758 nan 8.240 nan 0.000 0.523 141 Y N -1.400 119.070 120.300 0.283 0.000 2.788 141 Y HA 0.780 5.330 4.550 -0.000 0.000 0.335 141 Y C -1.512 174.414 175.900 0.043 0.000 1.287 141 Y CA -1.576 56.635 58.100 0.186 0.000 1.068 141 Y CB 0.791 39.307 38.460 0.093 0.000 1.340 141 Y HN 0.705 nan 8.280 nan 0.000 0.449 142 A N 2.705 125.110 122.820 -0.691 0.000 2.511 142 A HA 0.543 4.863 4.320 -0.000 0.000 0.340 142 A C -2.162 174.910 177.584 -0.853 0.000 1.396 142 A CA -1.640 49.778 52.037 -1.033 0.000 0.887 142 A CB -0.085 17.704 19.000 -2.019 0.000 1.145 142 A HN 0.597 nan 8.150 nan 0.000 0.497 143 P HA -0.163 nan 4.420 nan 0.000 0.219 143 P C 1.167 178.327 177.300 -0.233 0.000 1.146 143 P CA 1.999 64.809 63.100 -0.483 0.000 0.808 143 P CB -0.030 31.401 31.700 -0.448 0.000 0.779 144 T N -5.763 108.664 114.554 -0.211 0.000 3.086 144 T HA 0.153 4.503 4.350 -0.000 0.000 0.250 144 T C 0.549 175.340 174.700 0.151 0.000 1.074 144 T CA -0.436 61.669 62.100 0.009 0.000 0.988 144 T CB -0.499 68.490 68.868 0.200 0.000 0.988 144 T HN -0.267 nan 8.240 nan 0.000 0.530 145 F N 2.359 122.191 119.950 -0.198 0.000 2.410 145 F HA 0.696 5.223 4.527 -0.000 0.000 0.334 145 F C 1.286 176.935 175.800 -0.251 0.000 1.134 145 F CA -1.045 56.794 58.000 -0.269 0.000 1.227 145 F CB 0.600 39.306 39.000 -0.489 0.000 1.194 145 F HN 0.366 nan 8.300 nan 0.000 0.571 146 G N 1.181 110.001 108.800 0.033 0.000 2.548 146 G HA2 0.238 4.198 3.960 -0.000 0.000 0.301 146 G HA3 0.238 4.198 3.960 -0.000 0.000 0.301 146 G C -0.444 174.573 174.900 0.194 0.000 1.349 146 G CA -0.641 44.508 45.100 0.082 0.000 0.792 146 G HN 0.315 nan 8.290 nan 0.000 0.481 147 D N 0.109 120.598 120.400 0.147 0.000 2.221 147 D HA -0.060 4.580 4.640 -0.000 0.000 0.204 147 D C 2.187 178.501 176.300 0.025 0.000 0.982 147 D CA 1.451 55.499 54.000 0.079 0.000 0.857 147 D CB 0.307 41.130 40.800 0.038 0.000 0.934 147 D HN 0.566 nan 8.370 nan 0.000 0.475 148 E N 0.695 120.910 120.200 0.024 0.000 2.489 148 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 148 E C 0.718 177.304 176.600 -0.024 0.000 1.057 148 E CA -0.350 56.048 56.400 -0.003 0.000 0.866 148 E CB -0.567 29.134 29.700 0.003 0.000 0.916 148 E HN 0.194 nan 8.360 nan 0.000 0.500 149 L N 2.457 123.662 121.223 -0.030 0.000 2.628 149 L HA 0.050 4.390 4.340 -0.000 0.000 0.274 149 L C -0.552 176.248 176.870 -0.117 0.000 1.209 149 L CA 0.673 55.450 54.840 -0.104 0.000 0.930 149 L CB 0.202 42.146 42.059 -0.191 0.000 1.183 149 L HN -0.062 nan 8.230 nan 0.000 0.492 150 E N 4.253 124.388 120.200 -0.107 0.000 2.246 150 E HA 0.528 4.878 4.350 -0.000 0.000 0.266 150 E C -1.464 175.086 176.600 -0.084 0.000 0.880 150 E CA -0.371 55.973 56.400 -0.093 0.000 0.762 150 E CB 1.228 30.890 29.700 -0.063 0.000 1.180 150 E HN 0.609 nan 8.360 nan 0.000 0.416 151 L N 2.460 123.634 121.223 -0.081 0.000 2.334 151 L HA 0.527 4.866 4.340 -0.000 0.000 0.275 151 L C 0.439 177.297 176.870 -0.021 0.000 1.036 151 L CA -1.048 53.769 54.840 -0.038 0.000 0.807 151 L CB 1.625 43.669 42.059 -0.024 0.000 1.231 151 L HN 0.609 nan 8.230 nan 0.000 0.438 152 S N 1.084 116.781 115.700 -0.004 0.000 2.593 152 S HA 0.237 4.707 4.470 -0.000 0.000 0.269 152 S C 1.144 175.743 174.600 -0.002 0.000 1.334 152 S CA -0.097 58.096 58.200 -0.013 0.000 1.015 152 S CB 1.494 64.680 63.200 -0.024 0.000 0.912 152 S HN 0.722 nan 8.310 nan 0.000 0.541 153 A N 1.735 124.548 122.820 -0.012 0.000 2.024 153 A HA -0.078 4.241 4.320 -0.000 0.000 0.220 153 A C 2.415 180.002 177.584 0.006 0.000 1.164 153 A CA 1.994 54.027 52.037 -0.006 0.000 0.643 153 A CB -1.468 17.523 19.000 -0.015 0.000 0.806 153 A HN 1.283 nan 8.150 nan 0.000 0.451 154 S N -1.201 114.497 115.700 -0.003 0.000 2.406 154 S HA -0.117 4.352 4.470 -0.000 0.000 0.224 154 S C 1.924 176.551 174.600 0.046 0.000 1.030 154 S CA 0.943 59.144 58.200 0.001 0.000 0.958 154 S CB -0.420 62.752 63.200 -0.047 0.000 0.811 154 S HN 0.618 nan 8.310 nan 0.000 0.489 155 Q N 1.026 120.864 119.800 0.063 0.000 2.135 155 Q HA -0.093 4.247 4.340 -0.000 0.000 0.204 155 Q C 2.368 178.515 176.000 0.246 0.000 0.981 155 Q CA 1.653 57.548 55.803 0.154 0.000 0.856 155 Q CB -0.267 28.571 28.738 0.166 0.000 0.902 155 Q HN 0.685 nan 8.270 nan 0.000 0.425 156 Q N -0.271 119.612 119.800 0.138 0.000 2.364 156 Q HA -0.097 4.243 4.340 -0.000 0.000 0.207 156 Q C 1.424 177.499 176.000 0.125 0.000 0.970 156 Q CA 0.753 56.623 55.803 0.110 0.000 0.888 156 Q CB 0.181 28.942 28.738 0.039 0.000 0.951 156 Q HN 0.260 nan 8.270 nan 0.000 0.469 157 R N -0.123 120.448 120.500 0.119 0.000 2.300 157 R HA 0.174 4.514 4.340 -0.000 0.000 0.199 157 R C 0.140 176.522 176.300 0.137 0.000 0.920 157 R CA -0.012 56.149 56.100 0.101 0.000 1.046 157 R CB 0.359 30.694 30.300 0.059 0.000 0.984 157 R HN 0.153 nan 8.270 nan 0.000 0.493 158 I N 4.282 124.972 120.570 0.201 0.000 2.379 158 I HA 0.113 4.283 4.170 -0.000 0.000 0.290 158 I C -1.930 174.394 176.117 0.346 0.000 1.063 158 I CA -2.068 59.362 61.300 0.217 0.000 1.351 158 I CB 0.659 38.730 38.000 0.119 0.000 1.410 158 I HN -0.201 nan 8.210 nan 0.000 0.505 159 P HA 0.335 nan 4.420 nan 0.000 0.274 159 P C -0.989 176.652 177.300 0.568 0.000 1.237 159 P CA -0.342 63.025 63.100 0.444 0.000 0.793 159 P CB 1.475 33.434 31.700 0.432 0.000 0.977 160 A N 2.225 125.347 122.820 0.503 0.000 2.515 160 A HA 0.681 5.000 4.320 -0.000 0.000 0.298 160 A C -1.552 176.021 177.584 -0.018 0.000 1.059 160 A CA -0.785 51.421 52.037 0.281 0.000 0.698 160 A CB 1.442 20.664 19.000 0.369 0.000 1.289 160 A HN 0.571 nan 8.150 nan 0.000 0.404 161 L N 1.640 122.602 121.223 -0.435 0.000 2.376 161 L HA 0.518 4.858 4.340 -0.000 0.000 0.275 161 L C -1.406 175.323 176.870 -0.235 0.000 0.987 161 L CA -0.455 54.054 54.840 -0.552 0.000 0.828 161 L CB 1.261 42.544 42.059 -1.293 0.000 1.249 161 L HN 0.820 nan 8.230 nan 0.000 0.409 162 C N 5.644 124.937 119.300 -0.012 0.000 2.298 162 C HA 0.673 5.133 4.460 -0.000 0.000 0.323 162 C C -0.089 174.758 174.990 -0.238 0.000 1.284 162 C CA -0.700 58.364 59.018 0.078 0.000 1.577 162 C CB 0.901 28.955 27.740 0.522 0.000 2.249 162 C HN 0.547 nan 8.230 nan 0.000 0.497 163 L N 4.090 125.158 121.223 -0.258 0.000 2.354 163 L HA 0.703 5.043 4.340 -0.000 0.000 0.269 163 L C -0.092 176.591 176.870 -0.312 0.000 1.005 163 L CA -0.154 54.490 54.840 -0.327 0.000 0.819 163 L CB 1.247 43.278 42.059 -0.048 0.000 1.311 163 L HN 0.644 nan 8.230 nan 0.000 0.423 164 H N -0.089 118.795 119.070 -0.309 0.000 3.064 164 H HA 0.506 5.062 4.556 -0.000 0.000 0.352 164 H C -0.837 174.505 175.328 0.023 0.000 1.260 164 H CA -0.613 55.363 56.048 -0.120 0.000 1.160 164 H CB 2.431 32.115 29.762 -0.131 0.000 1.879 164 H HN 0.696 nan 8.280 nan 0.000 0.544 165 G N 1.298 110.231 108.800 0.222 0.000 2.372 165 G HA2 0.164 4.124 3.960 -0.000 0.000 0.283 165 G HA3 0.164 4.124 3.960 -0.000 0.000 0.283 165 G C 0.567 175.567 174.900 0.167 0.000 1.177 165 G CA -0.338 44.892 45.100 0.216 0.000 0.842 165 G HN 0.636 nan 8.290 nan 0.000 0.503 166 Q N 0.848 120.588 119.800 -0.100 0.000 2.234 166 Q HA -0.139 4.200 4.340 -0.000 0.000 0.206 166 Q C 0.173 175.927 176.000 -0.411 0.000 0.980 166 Q CA 1.415 56.990 55.803 -0.379 0.000 0.869 166 Q CB -0.008 28.254 28.738 -0.794 0.000 0.912 166 Q HN 0.787 nan 8.270 nan 0.000 0.436 167 Y N -0.298 120.089 120.300 0.146 0.000 2.734 167 Y HA 0.245 4.794 4.550 -0.000 0.000 0.278 167 Y C -0.286 175.692 175.900 0.131 0.000 1.108 167 Y CA -1.217 56.952 58.100 0.114 0.000 1.211 167 Y CB 0.303 38.817 38.460 0.091 0.000 1.182 167 Y HN -0.096 nan 8.280 nan 0.000 0.547 168 D N 1.453 122.007 120.400 0.257 0.000 2.343 168 D HA 0.016 4.656 4.640 -0.000 0.000 0.255 168 D C 0.232 176.623 176.300 0.152 0.000 1.187 168 D CA 0.571 54.718 54.000 0.246 0.000 0.875 168 D CB 0.959 41.976 40.800 0.361 0.000 1.136 168 D HN 0.368 nan 8.370 nan 0.000 0.469 169 D N 2.782 123.239 120.400 0.096 0.000 2.398 169 D HA 0.008 4.647 4.640 -0.000 0.000 0.210 169 D C 1.662 177.942 176.300 -0.032 0.000 1.094 169 D CA 0.139 54.162 54.000 0.038 0.000 0.839 169 D CB 1.186 42.014 40.800 0.047 0.000 0.963 169 D HN 0.217 nan 8.370 nan 0.000 0.506 170 V N 0.705 120.553 119.914 -0.110 0.000 2.436 170 V HA -0.003 4.117 4.120 -0.000 0.000 0.240 170 V C 1.035 177.012 176.094 -0.194 0.000 1.040 170 V CA 0.656 62.818 62.300 -0.231 0.000 1.052 170 V CB 0.598 32.078 31.823 -0.573 0.000 0.707 170 V HN 0.072 nan 8.190 nan 0.000 0.469 171 V N -0.364 119.467 119.914 -0.137 0.000 2.349 171 V HA 0.610 4.730 4.120 -0.000 0.000 0.284 171 V C -0.532 175.614 176.094 0.087 0.000 1.014 171 V CA -0.950 61.329 62.300 -0.035 0.000 0.826 171 V CB 1.083 32.957 31.823 0.085 0.000 1.009 171 V HN 0.290 nan 8.190 nan 0.000 0.431 172 Q N 3.035 122.816 119.800 -0.032 0.000 2.386 172 Q HA 0.136 4.476 4.340 -0.000 0.000 0.282 172 Q C 1.372 177.277 176.000 -0.158 0.000 1.050 172 Q CA 1.266 57.046 55.803 -0.039 0.000 0.918 172 Q CB 0.546 29.244 28.738 -0.067 0.000 1.266 172 Q HN 0.967 nan 8.270 nan 0.000 0.423 173 N N 1.442 120.021 118.700 -0.202 0.000 2.137 173 N HA -0.259 4.481 4.740 -0.000 0.000 0.190 173 N C 1.170 176.508 175.510 -0.288 0.000 1.017 173 N CA 1.592 54.401 53.050 -0.402 0.000 0.859 173 N CB -0.025 38.406 38.487 -0.093 0.000 1.002 173 N HN 0.650 nan 8.380 nan 0.000 0.428 174 A N -0.116 122.605 122.820 -0.165 0.000 2.015 174 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 174 A C 2.162 179.686 177.584 -0.099 0.000 1.163 174 A CA 1.095 53.054 52.037 -0.130 0.000 0.646 174 A CB -0.424 18.525 19.000 -0.085 0.000 0.806 174 A HN 0.407 nan 8.150 nan 0.000 0.448 175 M N -0.963 118.582 119.600 -0.092 0.000 2.193 175 M HA -0.008 4.472 4.480 -0.000 0.000 0.265 175 M C 2.335 178.710 176.300 0.125 0.000 1.071 175 M CA 1.271 56.562 55.300 -0.014 0.000 1.140 175 M CB -0.434 32.080 32.600 -0.143 0.000 1.369 175 M HN 0.478 nan 8.290 nan 0.000 0.423 176 G N 0.030 108.906 108.800 0.127 0.000 2.440 176 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 176 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 176 G C 1.714 176.781 174.900 0.279 0.000 1.154 176 G CA 0.613 45.956 45.100 0.405 0.000 0.767 176 G HN 0.210 nan 8.290 nan 0.000 0.552 177 R N 0.590 121.017 120.500 -0.122 0.000 2.096 177 R HA -0.016 4.324 4.340 -0.000 0.000 0.235 177 R C 2.846 179.093 176.300 -0.089 0.000 1.127 177 R CA 1.367 57.166 56.100 -0.502 0.000 0.968 177 R CB -0.856 29.119 30.300 -0.542 0.000 0.861 177 R HN 0.414 nan 8.270 nan 0.000 0.440 178 S N 0.020 115.722 115.700 0.003 0.000 2.402 178 S HA -0.045 4.425 4.470 -0.000 0.000 0.229 178 S C 1.921 176.608 174.600 0.145 0.000 1.021 178 S CA 1.064 59.322 58.200 0.097 0.000 0.974 178 S CB -0.034 63.220 63.200 0.089 0.000 0.800 178 S HN 0.403 nan 8.310 nan 0.000 0.484 179 A N 0.624 123.487 122.820 0.072 0.000 1.933 179 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 179 A C 1.930 179.550 177.584 0.059 0.000 1.175 179 A CA 1.522 53.513 52.037 -0.076 0.000 0.628 179 A CB -1.024 17.726 19.000 -0.417 0.000 0.814 179 A HN 0.704 nan 8.150 nan 0.000 0.444 180 F N 0.969 120.950 119.950 0.053 0.000 2.134 180 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 180 F C 2.081 177.876 175.800 -0.007 0.000 1.097 180 F CA 2.175 60.220 58.000 0.075 0.000 1.264 180 F CB -0.186 38.853 39.000 0.065 0.000 1.001 180 F HN 0.353 nan 8.300 nan 0.000 0.479 181 E N -1.335 118.809 120.200 -0.093 0.000 2.158 181 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 181 E C 1.817 178.284 176.600 -0.222 0.000 0.982 181 E CA 1.004 57.273 56.400 -0.217 0.000 0.823 181 E CB -0.254 29.412 29.700 -0.057 0.000 0.766 181 E HN 0.539 nan 8.360 nan 0.000 0.468 182 H N 0.188 119.145 119.070 -0.188 0.000 2.457 182 H HA 0.019 4.574 4.556 -0.000 0.000 0.294 182 H C 1.866 176.981 175.328 -0.356 0.000 1.064 182 H CA 0.892 56.806 56.048 -0.225 0.000 1.330 182 H CB 0.212 29.894 29.762 -0.133 0.000 1.395 182 H HN 0.063 nan 8.280 nan 0.000 0.541 183 L N -0.219 120.849 121.223 -0.260 0.000 2.202 183 L HA -0.047 4.293 4.340 -0.000 0.000 0.205 183 L C 2.369 179.027 176.870 -0.353 0.000 1.083 183 L CA 0.780 55.386 54.840 -0.389 0.000 0.790 183 L CB -0.137 41.709 42.059 -0.355 0.000 0.942 183 L HN 0.176 nan 8.230 nan 0.000 0.452 184 K N 0.298 120.441 120.400 -0.430 0.000 2.116 184 K HA -0.116 4.204 4.320 -0.000 0.000 0.203 184 K C 2.210 178.643 176.600 -0.278 0.000 1.052 184 K CA 1.485 57.530 56.287 -0.403 0.000 0.952 184 K CB 0.160 32.273 32.500 -0.645 0.000 0.729 184 K HN 0.294 nan 8.250 nan 0.000 0.446 185 S N 0.083 115.614 115.700 -0.282 0.000 2.447 185 S HA -0.046 4.423 4.470 -0.000 0.000 0.233 185 S C 1.545 176.027 174.600 -0.196 0.000 1.006 185 S CA 0.595 58.659 58.200 -0.227 0.000 0.957 185 S CB -0.025 63.020 63.200 -0.258 0.000 0.773 185 S HN 0.155 nan 8.310 nan 0.000 0.507 186 R N 0.820 121.192 120.500 -0.214 0.000 2.466 186 R HA 0.415 4.755 4.340 -0.000 0.000 0.279 186 R C 1.264 177.483 176.300 -0.136 0.000 0.976 186 R CA 0.322 56.314 56.100 -0.179 0.000 1.081 186 R CB -0.036 30.132 30.300 -0.220 0.000 1.215 186 R HN 0.534 nan 8.270 nan 0.000 0.546 187 G N -0.422 108.303 108.800 -0.125 0.000 2.136 187 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.242 187 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.242 187 G C -0.008 174.861 174.900 -0.052 0.000 0.989 187 G CA 0.164 45.218 45.100 -0.077 0.000 0.682 187 G HN 0.166 nan 8.290 nan 0.000 0.522 188 V N 1.096 120.959 119.914 -0.085 0.000 2.649 188 V HA 0.443 4.563 4.120 -0.000 0.000 0.292 188 V C 1.157 177.257 176.094 0.009 0.000 1.055 188 V CA 0.354 62.637 62.300 -0.028 0.000 1.023 188 V CB 1.561 33.312 31.823 -0.120 0.000 0.992 188 V HN 0.303 nan 8.190 nan 0.000 0.480 189 T N 5.115 119.724 114.554 0.093 0.000 2.848 189 T HA 0.304 4.654 4.350 -0.000 0.000 0.283 189 T C -0.102 174.719 174.700 0.203 0.000 0.919 189 T CA -0.088 62.094 62.100 0.138 0.000 1.071 189 T CB -0.228 68.738 68.868 0.164 0.000 0.912 189 T HN 0.446 nan 8.240 nan 0.000 0.570 190 V N 3.115 123.125 119.914 0.159 0.000 2.630 190 V HA 0.632 4.752 4.120 -0.000 0.000 0.305 190 V C 0.415 176.752 176.094 0.404 0.000 1.046 190 V CA -0.976 61.478 62.300 0.257 0.000 0.934 190 V CB 1.837 33.749 31.823 0.149 0.000 1.003 190 V HN 0.700 nan 8.190 nan 0.000 0.451 191 T N 3.543 118.341 114.554 0.407 0.000 2.841 191 T HA 0.413 4.763 4.350 -0.000 0.000 0.283 191 T C -0.987 173.891 174.700 0.296 0.000 1.000 191 T CA -0.255 62.060 62.100 0.359 0.000 0.977 191 T CB 1.619 70.627 68.868 0.232 0.000 0.979 191 T HN 0.811 nan 8.240 nan 0.000 0.446 192 W N 3.058 124.315 121.300 -0.073 0.000 2.573 192 W HA 0.603 5.263 4.660 -0.000 0.000 0.326 192 W C -1.292 175.086 176.519 -0.234 0.000 1.049 192 W CA -0.694 56.436 57.345 -0.359 0.000 1.220 192 W CB 1.429 30.259 29.460 -1.051 0.000 1.373 192 W HN 0.613 nan 8.180 nan 0.000 0.507 193 Q N 3.747 122.983 119.800 -0.940 0.000 2.263 193 Q HA 0.185 4.525 4.340 -0.000 0.000 0.262 193 Q C -1.114 174.219 176.000 -1.113 0.000 0.984 193 Q CA -0.315 55.010 55.803 -0.797 0.000 0.813 193 Q CB 2.854 31.322 28.738 -0.450 0.000 1.299 193 Q HN 0.506 nan 8.270 nan 0.000 0.428 194 E N 1.496 121.130 120.200 -0.943 0.000 2.227 194 E HA 0.517 4.867 4.350 -0.000 0.000 0.268 194 E C -1.378 174.709 176.600 -0.856 0.000 0.990 194 E CA -0.561 55.434 56.400 -0.675 0.000 0.856 194 E CB 1.313 30.876 29.700 -0.227 0.000 1.159 194 E HN 0.410 nan 8.360 nan 0.000 0.401 195 Y N 0.154 120.390 120.300 -0.107 0.000 2.553 195 Y HA 0.282 4.832 4.550 -0.000 0.000 0.347 195 Y C -2.181 173.691 175.900 -0.046 0.000 1.019 195 Y CA -2.367 55.698 58.100 -0.059 0.000 1.032 195 Y CB 1.828 40.265 38.460 -0.039 0.000 1.284 195 Y HN 0.356 nan 8.280 nan 0.000 0.466 196 P HA 0.161 nan 4.420 nan 0.000 0.225 196 P C -0.940 176.539 177.300 0.298 0.000 1.830 196 P CA 0.290 63.501 63.100 0.185 0.000 1.051 196 P CB -0.231 31.602 31.700 0.221 0.000 1.929 197 M N -0.688 119.080 119.600 0.281 0.000 2.948 197 M HA 0.817 5.297 4.480 -0.000 0.000 0.278 197 M C -0.344 176.143 176.300 0.312 0.000 1.293 197 M CA -0.797 54.667 55.300 0.273 0.000 0.777 197 M CB 1.211 33.916 32.600 0.176 0.000 1.713 197 M HN -0.078 nan 8.290 nan 0.000 0.444 198 G N -0.914 108.043 108.800 0.261 0.000 3.271 198 G HA2 0.319 4.279 3.960 -0.000 0.000 0.174 198 G HA3 0.319 4.279 3.960 -0.000 0.000 0.174 198 G C -1.247 173.825 174.900 0.286 0.000 1.385 198 G CA -0.247 45.018 45.100 0.275 0.000 0.979 198 G HN 0.822 nan 8.290 nan 0.000 0.610 199 H N 1.340 120.512 119.070 0.170 0.000 2.882 199 H HA 0.435 4.991 4.556 -0.000 0.000 0.258 199 H C 0.048 175.557 175.328 0.302 0.000 1.579 199 H CA 0.004 56.169 56.048 0.195 0.000 1.340 199 H CB -0.653 29.201 29.762 0.154 0.000 1.645 199 H HN 0.573 nan 8.280 nan 0.000 0.541 200 E N 0.579 120.925 120.200 0.245 0.000 2.435 200 E HA 0.439 4.789 4.350 -0.000 0.000 0.277 200 E C -1.793 174.870 176.600 0.105 0.000 1.106 200 E CA -1.143 55.342 56.400 0.142 0.000 0.868 200 E CB 1.064 30.819 29.700 0.092 0.000 1.454 200 E HN 0.076 nan 8.360 nan 0.000 0.452 201 V N 1.313 121.206 119.914 -0.035 0.000 2.588 201 V HA 0.414 4.533 4.120 -0.000 0.000 0.304 201 V C -0.257 175.779 176.094 -0.098 0.000 1.042 201 V CA -0.787 61.479 62.300 -0.056 0.000 0.877 201 V CB 1.283 33.061 31.823 -0.076 0.000 0.996 201 V HN 0.499 nan 8.190 nan 0.000 0.425 202 L N 5.348 126.479 121.223 -0.153 0.000 2.360 202 L HA 0.402 4.742 4.340 -0.000 0.000 0.271 202 L C -1.391 175.397 176.870 -0.137 0.000 1.057 202 L CA -1.741 53.008 54.840 -0.151 0.000 0.803 202 L CB 1.793 43.737 42.059 -0.191 0.000 1.207 202 L HN 0.374 nan 8.230 nan 0.000 0.445 203 P HA -0.268 nan 4.420 nan 0.000 0.217 203 P C 1.339 178.625 177.300 -0.024 0.000 1.158 203 P CA 1.318 64.392 63.100 -0.044 0.000 0.887 203 P CB 0.147 31.828 31.700 -0.032 0.000 0.792 204 Q N -0.286 119.471 119.800 -0.072 0.000 2.119 204 Q HA -0.229 4.111 4.340 -0.000 0.000 0.201 204 Q C 2.264 178.217 176.000 -0.079 0.000 0.972 204 Q CA 1.464 57.227 55.803 -0.066 0.000 0.847 204 Q CB -0.306 28.404 28.738 -0.046 0.000 0.903 204 Q HN 0.287 nan 8.270 nan 0.000 0.433 205 E N 0.115 120.115 120.200 -0.334 0.000 2.077 205 E HA -0.189 4.160 4.350 -0.000 0.000 0.193 205 E C 1.933 178.509 176.600 -0.041 0.000 0.989 205 E CA 1.251 57.410 56.400 -0.403 0.000 0.800 205 E CB -0.092 29.192 29.700 -0.693 0.000 0.746 205 E HN 0.478 nan 8.360 nan 0.000 0.452 206 I N 0.717 121.292 120.570 0.008 0.000 2.315 206 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 206 I C 2.686 178.885 176.117 0.137 0.000 1.117 206 I CA 1.010 62.369 61.300 0.097 0.000 1.404 206 I CB -0.524 37.507 38.000 0.053 0.000 1.071 206 I HN 0.277 nan 8.210 nan 0.000 0.419 207 H N 1.572 120.657 119.070 0.026 0.000 2.321 207 H HA -0.229 4.326 4.556 -0.000 0.000 0.295 207 H C 1.572 176.949 175.328 0.082 0.000 1.102 207 H CA 2.273 58.348 56.048 0.045 0.000 1.266 207 H CB -0.017 29.766 29.762 0.035 0.000 1.363 207 H HN 0.316 nan 8.280 nan 0.000 0.492 208 D N 0.215 120.795 120.400 0.300 0.000 2.144 208 D HA -0.078 4.562 4.640 -0.000 0.000 0.200 208 D C 2.553 178.987 176.300 0.223 0.000 0.978 208 D CA 0.647 54.807 54.000 0.267 0.000 0.833 208 D CB -0.187 40.764 40.800 0.251 0.000 0.961 208 D HN 0.458 nan 8.370 nan 0.000 0.470 209 I N 0.921 121.601 120.570 0.184 0.000 2.315 209 I HA -0.137 4.033 4.170 -0.000 0.000 0.248 209 I C 2.495 178.746 176.117 0.224 0.000 1.117 209 I CA 1.139 62.552 61.300 0.189 0.000 1.404 209 I CB -0.290 37.824 38.000 0.191 0.000 1.071 209 I HN 0.003 nan 8.210 nan 0.000 0.419 210 G N 0.409 109.303 108.800 0.157 0.000 2.402 210 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.216 210 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.216 210 G C 1.833 176.774 174.900 0.067 0.000 1.162 210 G CA 0.770 45.926 45.100 0.093 0.000 0.777 210 G HN 0.480 nan 8.290 nan 0.000 0.539 211 A N -0.323 122.548 122.820 0.085 0.000 1.968 211 A HA 0.039 4.359 4.320 -0.000 0.000 0.217 211 A C 2.102 179.758 177.584 0.121 0.000 1.169 211 A CA 1.361 53.444 52.037 0.078 0.000 0.638 211 A CB -0.611 18.456 19.000 0.112 0.000 0.812 211 A HN 0.512 nan 8.150 nan 0.000 0.446 212 W N 0.528 121.837 121.300 0.016 0.000 2.358 212 W HA -0.115 4.545 4.660 -0.000 0.000 0.303 212 W C 1.787 178.282 176.519 -0.041 0.000 1.208 212 W CA 1.759 59.111 57.345 0.011 0.000 1.274 212 W CB -0.203 29.271 29.460 0.023 0.000 1.138 212 W HN 0.241 nan 8.180 nan 0.000 0.515 213 L N 0.003 121.261 121.223 0.057 0.000 2.056 213 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 213 L C 2.665 179.396 176.870 -0.231 0.000 1.078 213 L CA 1.312 56.021 54.840 -0.219 0.000 0.749 213 L CB -1.245 40.723 42.059 -0.152 0.000 0.901 213 L HN 0.062 nan 8.230 nan 0.000 0.433 214 A N 0.027 122.781 122.820 -0.111 0.000 1.908 214 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 214 A C 2.487 180.006 177.584 -0.107 0.000 1.181 214 A CA 1.880 53.867 52.037 -0.084 0.000 0.627 214 A CB -0.675 18.299 19.000 -0.043 0.000 0.818 214 A HN 0.440 nan 8.150 nan 0.000 0.445 215 A N -0.813 121.919 122.820 -0.147 0.000 1.898 215 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 215 A C 2.192 179.653 177.584 -0.205 0.000 1.181 215 A CA 1.485 53.426 52.037 -0.160 0.000 0.620 215 A CB -0.396 18.494 19.000 -0.183 0.000 0.819 215 A HN 0.357 nan 8.150 nan 0.000 0.442 216 R N -0.448 119.853 120.500 -0.332 0.000 2.115 216 R HA 0.063 4.403 4.340 -0.000 0.000 0.230 216 R C 1.523 177.788 176.300 -0.058 0.000 1.111 216 R CA 0.969 56.903 56.100 -0.276 0.000 0.976 216 R CB -0.806 29.229 30.300 -0.442 0.000 0.870 216 R HN 0.575 nan 8.270 nan 0.000 0.445 217 L N -0.382 120.811 121.223 -0.050 0.000 2.628 217 L HA 0.247 4.587 4.340 -0.000 0.000 0.229 217 L C 1.188 178.052 176.870 -0.010 0.000 1.137 217 L CA -0.209 54.642 54.840 0.019 0.000 0.909 217 L CB 0.335 42.407 42.059 0.023 0.000 1.137 217 L HN 0.045 nan 8.230 nan 0.000 0.470 218 G N 0.000 108.778 108.800 -0.036 0.000 5.446 218 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 218 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 218 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 218 G HN 0.000 nan 8.290 nan 0.000 0.925