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 2wrr_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGILGVKVG MTRIFRDDRA VPVTVILAGP CPVVQRRTPE KDGYTAVQLG DATA SEQUENCE FLPQNPKRVN RPLKGHFAKA GVEPVRILRE IRDFNPEGDT VTVEIFKPGE DATA SEQUENCE RVDVTGTSKG RGFAGVMKRW NFAGGPDSHG AHKIHRHPGS IGNRKTPGRV DATA SEQUENCE YKGKKMAGHY GAERVTVMNL EVVDVIPEEN LLLVKGAVPG PNGGLVIVRE DATA SEQUENCE TKKAA 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 0.000 175.866 176.300 -0.723 0.000 1.140 1 M CA 0.000 55.187 55.300 -0.189 0.000 0.988 1 M CB 0.000 32.550 32.600 -0.083 0.000 1.302 2 K N 1.182 121.149 120.400 -0.723 0.000 2.454 2 K HA 0.074 4.394 4.320 0.000 0.000 0.261 2 K C 0.859 177.065 176.600 -0.657 0.000 1.053 2 K CA 1.326 57.100 56.287 -0.854 0.000 1.159 2 K CB 0.246 32.525 32.500 -0.369 0.000 0.786 2 K HN 0.878 nan 8.250 nan 0.000 0.485 3 G N 2.354 110.713 108.800 -0.736 0.000 3.195 3 G HA2 0.824 4.784 3.960 0.000 0.000 0.217 3 G HA3 0.824 4.784 3.960 0.000 0.000 0.217 3 G C -0.647 174.251 174.900 -0.003 0.000 1.166 3 G CA -0.242 44.743 45.100 -0.191 0.000 0.812 3 G HN 0.658 nan 8.290 nan 0.000 0.617 4 I N -2.338 118.283 120.570 0.085 0.000 1.571 4 I HA 0.171 4.341 4.170 0.000 0.000 0.312 4 I C -2.014 174.183 176.117 0.134 0.000 3.170 4 I CA -0.798 60.567 61.300 0.108 0.000 1.046 4 I CB 0.220 38.321 38.000 0.168 0.000 2.541 4 I HN 0.541 nan 8.210 nan 0.000 0.694 5 L N 2.134 123.442 121.223 0.142 0.000 2.350 5 L HA 0.981 5.321 4.340 0.000 0.000 0.260 5 L C 0.063 177.166 176.870 0.389 0.000 1.015 5 L CA -0.151 54.835 54.840 0.243 0.000 0.821 5 L CB 1.776 44.022 42.059 0.312 0.000 1.370 5 L HN 0.829 nan 8.230 nan 0.000 0.416 6 G N -0.059 108.936 108.800 0.325 0.000 2.682 6 G HA2 0.547 4.507 3.960 0.000 0.000 0.303 6 G HA3 0.547 4.507 3.960 0.000 0.000 0.303 6 G C -2.103 172.828 174.900 0.052 0.000 1.341 6 G CA -0.475 44.800 45.100 0.292 0.000 0.784 6 G HN 0.386 nan 8.290 nan 0.000 0.497 7 V N 0.395 120.308 119.914 -0.001 0.000 2.488 7 V HA 0.574 4.694 4.120 0.000 0.000 0.293 7 V C -0.133 175.939 176.094 -0.037 0.000 1.027 7 V CA -0.927 61.330 62.300 -0.072 0.000 0.862 7 V CB 1.203 32.926 31.823 -0.168 0.000 1.008 7 V HN 0.788 nan 8.190 nan 0.000 0.428 8 K N 4.646 125.025 120.400 -0.035 0.000 2.402 8 K HA 0.095 4.415 4.320 0.000 0.000 0.279 8 K C 0.494 177.074 176.600 -0.034 0.000 1.082 8 K CA 0.515 56.784 56.287 -0.031 0.000 1.080 8 K CB 1.165 33.644 32.500 -0.035 0.000 0.899 8 K HN 0.710 nan 8.250 nan 0.000 0.469 9 V N 3.794 123.692 119.914 -0.027 0.000 3.649 9 V HA 0.233 4.353 4.120 0.000 0.000 0.275 9 V C 0.468 176.547 176.094 -0.025 0.000 1.281 9 V CA 1.221 63.506 62.300 -0.026 0.000 1.143 9 V CB -0.849 30.964 31.823 -0.017 0.000 0.892 9 V HN 1.147 nan 8.190 nan 0.000 0.441 10 G N 0.677 109.461 108.800 -0.028 0.000 2.409 10 G HA2 0.002 3.962 3.960 0.000 0.000 0.421 10 G HA3 0.002 3.962 3.960 0.000 0.000 0.421 10 G C -0.743 174.139 174.900 -0.031 0.000 1.259 10 G CA -0.214 44.869 45.100 -0.029 0.000 1.011 10 G HN 1.074 nan 8.290 nan 0.000 0.497 11 M N -1.606 117.974 119.600 -0.033 0.000 2.569 11 M HA 0.879 5.359 4.480 0.000 0.000 0.279 11 M C -0.499 175.776 176.300 -0.042 0.000 1.253 11 M CA -0.384 54.893 55.300 -0.038 0.000 0.867 11 M CB 1.959 34.534 32.600 -0.041 0.000 1.727 11 M HN 1.598 nan 8.290 nan 0.000 0.467 12 T N -0.226 114.297 114.554 -0.052 0.000 2.665 12 T HA 0.693 5.043 4.350 0.000 0.000 0.303 12 T C -1.881 172.765 174.700 -0.090 0.000 1.334 12 T CA -0.884 61.178 62.100 -0.065 0.000 1.011 12 T CB 2.046 70.879 68.868 -0.058 0.000 1.573 12 T HN 1.038 nan 8.240 nan 0.000 0.492 13 R N 1.220 121.642 120.500 -0.131 0.000 2.832 13 R HA 0.874 5.214 4.340 0.000 0.000 0.271 13 R C -0.494 175.651 176.300 -0.257 0.000 0.996 13 R CA -0.986 55.000 56.100 -0.190 0.000 0.977 13 R CB 1.325 31.486 30.300 -0.231 0.000 1.168 13 R HN 0.782 nan 8.270 nan 0.000 0.482 14 I N -1.956 118.456 120.570 -0.264 0.000 2.730 14 I HA 0.466 4.636 4.170 0.000 0.000 0.298 14 I C -1.306 174.655 176.117 -0.260 0.000 1.089 14 I CA -1.351 59.804 61.300 -0.240 0.000 1.041 14 I CB 2.096 40.045 38.000 -0.084 0.000 1.235 14 I HN 0.472 nan 8.210 nan 0.000 0.423 15 F N 4.848 124.798 119.950 -0.000 0.000 2.567 15 F HA 0.357 4.884 4.527 0.000 0.000 0.352 15 F C 0.941 176.742 175.800 0.001 0.000 1.229 15 F CA -0.419 57.581 58.000 0.000 0.000 1.228 15 F CB -0.057 38.943 39.000 0.001 0.000 1.568 15 F HN 0.466 nan 8.300 nan 0.000 0.634 16 R N 0.427 121.005 120.500 0.130 0.000 2.490 16 R HA 0.339 4.679 4.340 0.000 0.000 0.280 16 R C 0.327 176.681 176.300 0.089 0.000 1.077 16 R CA -0.533 55.617 56.100 0.084 0.000 1.065 16 R CB 0.666 30.990 30.300 0.041 0.000 1.003 16 R HN 0.518 nan 8.270 nan 0.000 0.470 17 D N 0.443 120.882 120.400 0.065 0.000 3.996 17 D HA -0.316 4.324 4.640 0.000 0.000 0.140 17 D C 0.080 176.415 176.300 0.057 0.000 0.829 17 D CA 2.330 56.360 54.000 0.050 0.000 1.111 17 D CB -1.010 39.815 40.800 0.042 0.000 0.516 17 D HN 0.770 nan 8.370 nan 0.000 0.517 18 D N -1.015 119.418 120.400 0.056 0.000 2.489 18 D HA 0.154 4.794 4.640 0.000 0.000 0.231 18 D C 1.355 177.707 176.300 0.086 0.000 1.114 18 D CA 0.866 54.892 54.000 0.043 0.000 0.842 18 D CB 0.300 41.110 40.800 0.016 0.000 1.133 18 D HN 0.495 nan 8.370 nan 0.000 0.506 19 R N 0.753 121.317 120.500 0.107 0.000 1.485 19 R HA 0.633 4.973 4.340 0.000 0.000 0.072 19 R C -0.227 176.232 176.300 0.265 0.000 0.482 19 R CA -0.161 56.022 56.100 0.138 0.000 2.045 19 R CB -0.104 30.245 30.300 0.081 0.000 0.531 19 R HN -0.109 nan 8.270 nan 0.000 0.758 20 A N -0.711 122.200 122.820 0.151 0.000 2.560 20 A HA 0.463 4.783 4.320 0.000 0.000 0.300 20 A C -1.244 176.304 177.584 -0.061 0.000 1.062 20 A CA -0.354 51.701 52.037 0.029 0.000 0.767 20 A CB 1.249 20.259 19.000 0.017 0.000 1.288 20 A HN 0.958 nan 8.150 nan 0.000 0.396 21 V N -0.349 119.493 119.914 -0.119 0.000 2.925 21 V HA 0.966 5.086 4.120 0.000 0.000 0.311 21 V C -3.036 172.989 176.094 -0.115 0.000 1.104 21 V CA -2.321 59.925 62.300 -0.089 0.000 0.954 21 V CB 2.332 34.124 31.823 -0.050 0.000 1.022 21 V HN 0.750 nan 8.190 nan 0.000 0.427 22 P HA 0.481 nan 4.420 nan 0.000 0.280 22 P C -0.636 176.623 177.300 -0.069 0.000 1.244 22 P CA -0.079 62.971 63.100 -0.084 0.000 0.784 22 P CB 1.656 33.318 31.700 -0.064 0.000 0.913 23 V N -0.085 119.788 119.914 -0.068 0.000 3.078 23 V HA 0.714 4.834 4.120 0.000 0.000 0.311 23 V C -0.571 175.492 176.094 -0.051 0.000 1.138 23 V CA -0.710 61.556 62.300 -0.057 0.000 1.007 23 V CB 1.896 33.686 31.823 -0.055 0.000 1.045 23 V HN 0.411 nan 8.190 nan 0.000 0.432 24 T N 2.234 116.760 114.554 -0.047 0.000 2.792 24 T HA 0.632 4.982 4.350 0.000 0.000 0.280 24 T C -0.265 174.413 174.700 -0.037 0.000 0.990 24 T CA -0.317 61.758 62.100 -0.043 0.000 0.960 24 T CB 1.401 70.242 68.868 -0.045 0.000 0.939 24 T HN 0.764 nan 8.240 nan 0.000 0.439 25 V N 5.041 124.938 119.914 -0.028 0.000 2.649 25 V HA 0.486 4.606 4.120 0.000 0.000 0.292 25 V C 0.094 176.180 176.094 -0.012 0.000 1.055 25 V CA -0.481 61.809 62.300 -0.017 0.000 1.023 25 V CB 0.884 32.700 31.823 -0.012 0.000 0.992 25 V HN 0.776 nan 8.190 nan 0.000 0.480 26 I N 4.801 125.372 120.570 0.002 0.000 2.540 26 I HA 0.222 4.393 4.170 0.000 0.000 0.280 26 I C -0.549 175.602 176.117 0.056 0.000 1.083 26 I CA -0.555 60.755 61.300 0.017 0.000 1.080 26 I CB 1.771 39.774 38.000 0.005 0.000 1.205 26 I HN 0.479 nan 8.210 nan 0.000 0.459 27 L N 6.467 127.729 121.223 0.064 0.000 2.699 27 L HA 0.215 4.555 4.340 0.000 0.000 0.283 27 L C 1.107 178.109 176.870 0.221 0.000 1.166 27 L CA 0.493 55.400 54.840 0.113 0.000 1.043 27 L CB 0.380 42.491 42.059 0.087 0.000 1.369 27 L HN 0.722 nan 8.230 nan 0.000 0.462 28 A N 4.719 127.660 122.820 0.202 0.000 3.019 28 A HA 0.470 4.790 4.320 0.000 0.000 0.262 28 A C 1.174 178.852 177.584 0.157 0.000 1.509 28 A CA 0.070 52.252 52.037 0.243 0.000 1.159 28 A CB -1.265 17.839 19.000 0.173 0.000 1.042 28 A HN 0.795 nan 8.150 nan 0.000 0.641 29 G N 0.887 109.892 108.800 0.341 0.000 2.902 29 G HA2 0.244 4.204 3.960 0.000 0.000 0.240 29 G HA3 0.244 4.204 3.960 0.000 0.000 0.240 29 G C -2.357 172.273 174.900 -0.451 0.000 1.244 29 G CA -0.616 44.552 45.100 0.114 0.000 0.862 29 G HN 0.362 nan 8.290 nan 0.000 0.603 30 P HA 0.026 nan 4.420 nan 0.000 0.265 30 P C -0.217 176.759 177.300 -0.539 0.000 1.167 30 P CA 0.431 63.335 63.100 -0.326 0.000 0.760 30 P CB 0.250 31.848 31.700 -0.170 0.000 0.783 31 C N 5.037 124.141 119.300 -0.326 0.000 3.164 31 C HA 0.278 4.738 4.460 0.000 0.000 0.250 31 C C -2.425 172.484 174.990 -0.136 0.000 1.151 31 C CA -1.987 56.869 59.018 -0.270 0.000 1.449 31 C CB 0.239 27.853 27.740 -0.209 0.000 1.825 31 C HN 0.473 nan 8.230 nan 0.000 0.478 32 P HA -0.060 nan 4.420 nan 0.000 0.258 32 P C 0.354 177.619 177.300 -0.058 0.000 1.172 32 P CA 0.623 63.668 63.100 -0.091 0.000 0.762 32 P CB 0.543 32.202 31.700 -0.069 0.000 0.764 33 V N 6.320 126.185 119.914 -0.080 0.000 2.324 33 V HA -0.002 4.118 4.120 0.000 0.000 0.244 33 V C 0.947 177.064 176.094 0.039 0.000 1.144 33 V CA 0.400 62.690 62.300 -0.017 0.000 1.158 33 V CB -0.301 31.501 31.823 -0.034 0.000 1.254 33 V HN 0.349 nan 8.190 nan 0.000 0.492 34 V N 6.377 126.344 119.914 0.088 0.000 3.544 34 V HA 0.344 4.464 4.120 0.000 0.000 0.304 34 V C 0.340 176.582 176.094 0.248 0.000 1.256 34 V CA 1.238 63.634 62.300 0.160 0.000 1.232 34 V CB -1.089 30.795 31.823 0.103 0.000 1.065 34 V HN 1.097 nan 8.190 nan 0.000 0.423 35 Q N -0.410 119.564 119.800 0.290 0.000 3.090 35 Q HA 0.355 4.695 4.340 0.000 0.000 0.318 35 Q C -1.415 174.651 176.000 0.111 0.000 0.870 35 Q CA -0.655 55.268 55.803 0.200 0.000 0.872 35 Q CB 0.726 29.535 28.738 0.119 0.000 1.578 35 Q HN 0.426 nan 8.270 nan 0.000 0.536 36 R N -0.318 120.196 120.500 0.023 0.000 2.747 36 R HA 0.655 4.995 4.340 0.000 0.000 0.272 36 R C -1.510 174.737 176.300 -0.089 0.000 1.032 36 R CA -0.885 55.191 56.100 -0.039 0.000 0.896 36 R CB 1.353 31.615 30.300 -0.064 0.000 1.253 36 R HN 0.415 nan 8.270 nan 0.000 0.461 37 R N 0.546 120.945 120.500 -0.169 0.000 2.984 37 R HA 0.233 4.573 4.340 0.000 0.000 0.252 37 R C -1.095 175.041 176.300 -0.273 0.000 1.842 37 R CA -0.481 55.473 56.100 -0.242 0.000 1.389 37 R CB 1.557 31.611 30.300 -0.409 0.000 1.454 37 R HN 0.679 nan 8.270 nan 0.000 0.578 38 T N 4.326 118.780 114.554 -0.166 0.000 2.903 38 T HA -0.033 4.317 4.350 0.000 0.000 0.299 38 T C -0.907 173.711 174.700 -0.137 0.000 1.041 38 T CA -0.175 61.846 62.100 -0.131 0.000 1.138 38 T CB 0.585 69.400 68.868 -0.088 0.000 1.040 38 T HN 0.272 nan 8.240 nan 0.000 0.524 39 P HA -0.094 nan 4.420 nan 0.000 0.220 39 P C 0.877 178.158 177.300 -0.031 0.000 1.148 39 P CA 1.169 64.230 63.100 -0.066 0.000 0.803 39 P CB 0.285 31.965 31.700 -0.033 0.000 0.782 40 E N 0.362 120.540 120.200 -0.036 0.000 2.358 40 E HA -0.089 4.261 4.350 0.000 0.000 0.195 40 E C 1.673 178.261 176.600 -0.022 0.000 1.010 40 E CA 0.663 57.049 56.400 -0.023 0.000 0.856 40 E CB -0.116 29.569 29.700 -0.025 0.000 0.795 40 E HN 0.495 nan 8.360 nan 0.000 0.504 41 K N -0.627 119.752 120.400 -0.035 0.000 2.447 41 K HA 0.163 4.483 4.320 0.000 0.000 0.205 41 K C 0.364 176.954 176.600 -0.017 0.000 1.059 41 K CA 0.038 56.309 56.287 -0.026 0.000 1.065 41 K CB 0.930 33.409 32.500 -0.036 0.000 0.885 41 K HN -0.150 nan 8.250 nan 0.000 0.545 42 D N -0.407 119.983 120.400 -0.016 0.000 2.769 42 D HA 0.129 4.769 4.640 0.000 0.000 0.155 42 D C 0.753 177.117 176.300 0.106 0.000 1.479 42 D CA 1.208 55.227 54.000 0.033 0.000 1.511 42 D CB 1.384 42.146 40.800 -0.064 0.000 1.634 42 D HN 0.241 nan 8.370 nan 0.000 0.282 43 G N 0.151 109.005 108.800 0.090 0.000 2.559 43 G HA2 -0.143 3.817 3.960 0.000 0.000 0.202 43 G HA3 -0.143 3.817 3.960 0.000 0.000 0.202 43 G C 0.267 175.316 174.900 0.248 0.000 0.992 43 G CA 0.619 45.811 45.100 0.155 0.000 0.764 43 G HN 0.385 nan 8.290 nan 0.000 0.525 44 Y N -2.178 118.129 120.300 0.012 0.000 2.840 44 Y HA 0.480 5.030 4.550 0.000 0.000 0.252 44 Y C 0.497 176.410 175.900 0.022 0.000 1.150 44 Y CA 0.570 58.681 58.100 0.018 0.000 1.193 44 Y CB 0.018 38.491 38.460 0.021 0.000 1.386 44 Y HN 0.716 nan 8.280 nan 0.000 0.483 45 T N 1.243 115.347 114.554 -0.750 0.000 0.643 45 T HA 0.362 4.712 4.350 0.000 0.000 0.764 45 T C -0.742 173.850 174.700 -0.179 0.000 0.990 45 T CA 0.520 62.360 62.100 -0.434 0.000 4.027 45 T CB -1.484 67.290 68.868 -0.156 0.000 2.276 45 T HN 1.562 nan 8.240 nan 0.000 0.395 46 A N 3.584 126.314 122.820 -0.150 0.000 2.541 46 A HA 0.616 4.936 4.320 0.000 0.000 0.285 46 A C -0.282 177.357 177.584 0.092 0.000 1.058 46 A CA -0.672 51.429 52.037 0.106 0.000 0.886 46 A CB 1.124 20.324 19.000 0.333 0.000 1.411 46 A HN 1.114 nan 8.150 nan 0.000 0.403 47 V N 3.112 123.091 119.914 0.109 0.000 2.475 47 V HA 0.018 4.138 4.120 0.000 0.000 0.292 47 V C 0.898 177.081 176.094 0.148 0.000 1.003 47 V CA 0.701 63.056 62.300 0.092 0.000 1.120 47 V CB 0.623 32.464 31.823 0.030 0.000 0.937 47 V HN 0.881 nan 8.190 nan 0.000 0.476 48 Q N 5.213 125.084 119.800 0.118 0.000 2.294 48 Q HA 0.375 4.715 4.340 0.000 0.000 0.257 48 Q C -1.091 174.975 176.000 0.110 0.000 0.955 48 Q CA -0.559 55.316 55.803 0.120 0.000 0.936 48 Q CB 0.814 29.616 28.738 0.106 0.000 1.188 48 Q HN 0.566 nan 8.270 nan 0.000 0.420 49 L N 2.819 124.107 121.223 0.108 0.000 2.331 49 L HA 0.717 5.057 4.340 0.000 0.000 0.275 49 L C 0.483 177.402 176.870 0.080 0.000 1.022 49 L CA -0.312 54.577 54.840 0.082 0.000 0.812 49 L CB 1.478 43.586 42.059 0.081 0.000 1.257 49 L HN 0.802 nan 8.230 nan 0.000 0.435 50 G N 0.258 109.093 108.800 0.058 0.000 2.600 50 G HA2 0.598 4.558 3.960 0.000 0.000 0.303 50 G HA3 0.598 4.558 3.960 0.000 0.000 0.303 50 G C -1.224 173.746 174.900 0.117 0.000 1.253 50 G CA -0.087 45.069 45.100 0.093 0.000 0.974 50 G HN 0.389 nan 8.290 nan 0.000 0.483 51 F N -0.351 119.615 119.950 0.027 0.000 2.669 51 F HA 0.524 5.051 4.527 0.000 0.000 0.172 51 F C 0.344 176.154 175.800 0.017 0.000 1.502 51 F CA -1.008 57.005 58.000 0.023 0.000 1.099 51 F CB -0.245 38.770 39.000 0.024 0.000 1.945 51 F HN 0.345 nan 8.300 nan 0.000 0.181 52 L N 4.530 126.072 121.223 0.531 0.000 3.435 52 L HA -0.147 4.193 4.340 0.000 0.000 0.345 52 L C -1.972 175.005 176.870 0.177 0.000 0.884 52 L CA -0.313 54.648 54.840 0.201 0.000 0.973 52 L CB -1.304 40.740 42.059 -0.025 0.000 1.572 52 L HN 0.226 nan 8.230 nan 0.000 0.530 53 P HA -0.252 nan 4.420 nan 0.000 0.228 53 P C -0.120 177.222 177.300 0.070 0.000 0.821 53 P CA 1.828 64.995 63.100 0.112 0.000 1.093 53 P CB -0.183 31.577 31.700 0.100 0.000 0.688 54 Q N 0.525 120.356 119.800 0.051 0.000 2.593 54 Q HA -0.093 4.247 4.340 0.000 0.000 0.285 54 Q C -0.177 175.841 176.000 0.030 0.000 1.185 54 Q CA 0.611 56.434 55.803 0.034 0.000 1.012 54 Q CB -0.318 28.435 28.738 0.026 0.000 1.322 54 Q HN 0.343 nan 8.270 nan 0.000 0.500 55 N N 0.627 119.341 118.700 0.023 0.000 4.460 55 N HA 0.059 4.799 4.740 0.000 0.000 0.170 55 N C -2.560 172.959 175.510 0.016 0.000 1.275 55 N CA -0.689 52.373 53.050 0.019 0.000 0.913 55 N CB 0.873 39.374 38.487 0.024 0.000 1.679 55 N HN 0.363 nan 8.380 nan 0.000 0.864 56 P HA -0.169 nan 4.420 nan 0.000 0.216 56 P C -0.265 177.042 177.300 0.012 0.000 1.151 56 P CA 1.628 64.734 63.100 0.010 0.000 0.953 56 P CB 0.230 31.935 31.700 0.008 0.000 0.789 57 K N -3.266 117.141 120.400 0.011 0.000 2.839 57 K HA 0.131 4.451 4.320 0.000 0.000 0.182 57 K C -0.388 176.219 176.600 0.011 0.000 1.579 57 K CA 0.128 56.423 56.287 0.012 0.000 0.669 57 K CB -0.773 31.733 32.500 0.011 0.000 1.276 57 K HN -0.122 nan 8.250 nan 0.000 0.410 58 R N -0.348 120.159 120.500 0.012 0.000 2.432 58 R HA 0.221 4.561 4.340 0.000 0.000 0.260 58 R C 1.418 177.726 176.300 0.012 0.000 0.935 58 R CA 0.129 56.236 56.100 0.011 0.000 1.080 58 R CB 0.577 30.882 30.300 0.009 0.000 1.155 58 R HN 0.127 nan 8.270 nan 0.000 0.531 59 V N 1.709 121.632 119.914 0.015 0.000 2.515 59 V HA -0.217 3.903 4.120 0.000 0.000 0.250 59 V C 0.338 176.441 176.094 0.016 0.000 1.058 59 V CA 1.823 64.133 62.300 0.017 0.000 1.064 59 V CB -0.685 31.151 31.823 0.022 0.000 0.675 59 V HN 0.755 nan 8.190 nan 0.000 0.461 60 N N 0.531 119.240 118.700 0.015 0.000 1.210 60 N HA -0.442 4.298 4.740 0.000 0.000 0.097 60 N C 1.163 176.682 175.510 0.014 0.000 0.753 60 N CA 2.320 55.378 53.050 0.013 0.000 0.824 60 N CB -1.332 37.161 38.487 0.011 0.000 0.952 60 N HN 0.543 nan 8.380 nan 0.000 0.704 61 R N 0.367 120.875 120.500 0.012 0.000 2.327 61 R HA -0.231 4.109 4.340 0.000 0.000 0.239 61 R C -1.007 175.301 176.300 0.013 0.000 1.085 61 R CA 2.937 59.044 56.100 0.012 0.000 0.890 61 R CB -2.081 28.224 30.300 0.009 0.000 0.983 61 R HN 0.827 nan 8.270 nan 0.000 0.419 62 P HA -0.009 nan 4.420 nan 0.000 0.246 62 P C 0.770 178.082 177.300 0.020 0.000 1.686 62 P CA 0.338 63.444 63.100 0.011 0.000 0.867 62 P CB -0.101 31.603 31.700 0.006 0.000 1.733 63 L N 0.268 121.506 121.223 0.025 0.000 2.137 63 L HA -0.151 4.189 4.340 0.000 0.000 0.213 63 L C 1.113 178.009 176.870 0.043 0.000 1.085 63 L CA 1.091 55.950 54.840 0.032 0.000 0.760 63 L CB -0.533 41.544 42.059 0.031 0.000 0.893 63 L HN 0.154 nan 8.230 nan 0.000 0.434 64 K N 0.261 120.688 120.400 0.045 0.000 5.095 64 K HA -0.229 4.091 4.320 0.000 0.000 0.311 64 K C 0.876 177.541 176.600 0.109 0.000 0.785 64 K CA 0.223 56.550 56.287 0.067 0.000 0.935 64 K CB -0.866 31.652 32.500 0.030 0.000 1.912 64 K HN 0.533 nan 8.250 nan 0.000 0.396 65 G N 2.097 110.966 108.800 0.115 0.000 2.421 65 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 65 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 65 G C 0.859 175.864 174.900 0.176 0.000 1.143 65 G CA 1.129 46.296 45.100 0.112 0.000 0.784 65 G HN 0.935 nan 8.290 nan 0.000 0.541 66 H N -0.546 118.562 119.070 0.064 0.000 1.452 66 H HA -0.271 4.285 4.556 0.000 0.000 0.090 66 H C 0.581 176.000 175.328 0.152 0.000 0.998 66 H CA 1.544 57.637 56.048 0.076 0.000 1.901 66 H CB -1.106 28.697 29.762 0.069 0.000 2.257 66 H HN 0.233 nan 8.280 nan 0.000 0.961 67 F N 0.011 120.008 119.950 0.078 0.000 2.496 67 F HA 0.195 4.722 4.527 0.000 0.000 0.344 67 F C 1.744 177.546 175.800 0.003 0.000 1.155 67 F CA -0.289 57.708 58.000 -0.005 0.000 1.302 67 F CB 0.420 39.444 39.000 0.040 0.000 1.159 67 F HN 0.575 nan 8.300 nan 0.000 0.595 68 A N 3.950 126.930 122.820 0.267 0.000 1.873 68 A HA -0.272 4.048 4.320 0.000 0.000 0.218 68 A C 1.815 179.331 177.584 -0.114 0.000 1.193 68 A CA 1.966 54.002 52.037 -0.002 0.000 0.629 68 A CB -0.605 18.361 19.000 -0.057 0.000 0.826 68 A HN 0.809 nan 8.150 nan 0.000 0.447 69 K N 0.472 120.688 120.400 -0.306 0.000 2.589 69 K HA 0.015 4.335 4.320 0.000 0.000 0.195 69 K C 0.981 177.527 176.600 -0.089 0.000 1.042 69 K CA 0.627 56.780 56.287 -0.223 0.000 0.940 69 K CB -0.575 31.730 32.500 -0.325 0.000 0.776 69 K HN 0.451 nan 8.250 nan 0.000 0.487 70 A N 1.331 124.138 122.820 -0.021 0.000 2.863 70 A HA 0.116 4.436 4.320 0.000 0.000 0.246 70 A C 0.915 178.507 177.584 0.013 0.000 1.772 70 A CA 0.234 52.289 52.037 0.029 0.000 1.456 70 A CB -1.016 18.031 19.000 0.079 0.000 0.930 70 A HN 0.267 nan 8.150 nan 0.000 0.630 71 G N 0.152 108.947 108.800 -0.009 0.000 3.008 71 G HA2 0.422 4.382 3.960 0.000 0.000 0.272 71 G HA3 0.422 4.382 3.960 0.000 0.000 0.272 71 G C 0.249 175.155 174.900 0.009 0.000 0.764 71 G CA 0.258 45.354 45.100 -0.006 0.000 2.029 71 G HN 1.179 nan 8.290 nan 0.000 0.587 72 V N -0.295 119.629 119.914 0.018 0.000 4.959 72 V HA -0.190 3.930 4.120 0.000 0.000 0.370 72 V C 0.436 176.549 176.094 0.031 0.000 0.656 72 V CA 0.001 62.316 62.300 0.023 0.000 1.480 72 V CB -1.977 29.859 31.823 0.020 0.000 1.789 72 V HN 0.821 nan 8.190 nan 0.000 0.474 73 E N 5.501 125.722 120.200 0.035 0.000 2.760 73 E HA 0.067 4.417 4.350 0.000 0.000 0.268 73 E C -1.304 175.324 176.600 0.046 0.000 0.935 73 E CA -0.174 56.251 56.400 0.042 0.000 0.960 73 E CB 0.349 30.073 29.700 0.040 0.000 0.931 73 E HN 0.638 nan 8.360 nan 0.000 0.483 74 P HA -0.041 nan 4.420 nan 0.000 0.272 74 P C 0.334 177.666 177.300 0.053 0.000 1.230 74 P CA -0.110 63.034 63.100 0.072 0.000 0.788 74 P CB 0.961 32.730 31.700 0.115 0.000 0.949 75 V N 1.574 121.513 119.914 0.042 0.000 2.719 75 V HA -0.045 4.075 4.120 0.000 0.000 0.252 75 V C 1.585 177.687 176.094 0.014 0.000 1.065 75 V CA 1.593 63.905 62.300 0.020 0.000 1.086 75 V CB -0.918 30.908 31.823 0.006 0.000 0.700 75 V HN 0.483 nan 8.190 nan 0.000 0.467 76 R N 0.288 120.800 120.500 0.020 0.000 3.559 76 R HA 0.442 4.782 4.340 0.000 0.000 0.273 76 R C 0.460 176.798 176.300 0.064 0.000 1.423 76 R CA -0.271 55.835 56.100 0.009 0.000 1.581 76 R CB -0.739 29.520 30.300 -0.068 0.000 1.338 76 R HN 0.321 nan 8.270 nan 0.000 0.667 77 I N 0.160 120.764 120.570 0.055 0.000 3.178 77 I HA -0.397 3.773 4.170 0.000 0.000 0.137 77 I C 0.108 176.280 176.117 0.092 0.000 1.293 77 I CA 1.190 62.529 61.300 0.064 0.000 0.585 77 I CB -0.463 37.565 38.000 0.045 0.000 1.645 77 I HN 0.212 nan 8.210 nan 0.000 0.993 78 L N -1.287 119.984 121.223 0.080 0.000 2.466 78 L HA 0.852 5.192 4.340 0.000 0.000 0.258 78 L C -0.749 176.169 176.870 0.080 0.000 0.973 78 L CA -0.762 54.131 54.840 0.089 0.000 0.826 78 L CB 1.873 43.981 42.059 0.082 0.000 1.372 78 L HN 0.356 nan 8.230 nan 0.000 0.409 79 R N 0.309 120.863 120.500 0.090 0.000 2.771 79 R HA 0.622 4.962 4.340 0.000 0.000 0.274 79 R C -0.235 176.125 176.300 0.099 0.000 0.987 79 R CA -0.710 55.441 56.100 0.084 0.000 0.908 79 R CB 1.778 32.123 30.300 0.076 0.000 1.213 79 R HN 0.862 nan 8.270 nan 0.000 0.468 80 E N 1.215 121.477 120.200 0.104 0.000 4.395 80 E HA 0.130 4.480 4.350 0.000 0.000 0.464 80 E C 0.260 176.940 176.600 0.133 0.000 1.522 80 E CA -0.038 56.442 56.400 0.133 0.000 2.845 80 E CB 0.349 30.143 29.700 0.156 0.000 1.408 80 E HN 0.278 nan 8.360 nan 0.000 0.692 81 I N -0.465 120.198 120.570 0.155 0.000 3.911 81 I HA 0.043 4.213 4.170 0.000 0.000 0.388 81 I C 0.042 176.246 176.117 0.145 0.000 1.051 81 I CA 0.070 61.447 61.300 0.127 0.000 1.133 81 I CB 0.131 38.222 38.000 0.152 0.000 2.780 81 I HN 0.460 nan 8.210 nan 0.000 0.838 82 R N 1.850 122.460 120.500 0.184 0.000 3.819 82 R HA -0.259 4.081 4.340 0.000 0.000 0.488 82 R C -0.473 175.958 176.300 0.218 0.000 0.241 82 R CA 1.459 57.680 56.100 0.202 0.000 1.530 82 R CB -1.089 29.288 30.300 0.130 0.000 1.019 82 R HN 0.200 nan 8.270 nan 0.000 0.557 83 D N 0.288 120.799 120.400 0.185 0.000 2.923 83 D HA 0.277 4.917 4.640 0.000 0.000 0.220 83 D C -0.182 176.286 176.300 0.280 0.000 1.099 83 D CA 2.286 56.391 54.000 0.175 0.000 0.807 83 D CB -0.294 40.583 40.800 0.130 0.000 1.155 83 D HN 0.420 nan 8.370 nan 0.000 0.524 84 F N 1.933 121.899 119.950 0.026 0.000 2.745 84 F HA 0.108 4.635 4.527 0.000 0.000 0.321 84 F C -1.868 173.934 175.800 0.004 0.000 1.092 84 F CA -0.951 57.058 58.000 0.014 0.000 0.930 84 F CB 0.807 39.820 39.000 0.022 0.000 1.309 84 F HN 0.268 nan 8.300 nan 0.000 0.483 85 N N 6.513 124.826 118.700 -0.645 0.000 2.648 85 N HA 0.421 5.161 4.740 0.000 0.000 0.272 85 N C -3.122 172.024 175.510 -0.607 0.000 1.118 85 N CA -0.797 51.924 53.050 -0.549 0.000 0.973 85 N CB 2.827 41.175 38.487 -0.233 0.000 1.565 85 N HN 0.515 nan 8.380 nan 0.000 0.542 86 P HA 0.382 nan 4.420 nan 0.000 0.344 86 P C -0.905 176.280 177.300 -0.192 0.000 1.282 86 P CA -0.291 62.581 63.100 -0.380 0.000 0.769 86 P CB 0.937 32.419 31.700 -0.363 0.000 1.561 87 E N -1.007 119.118 120.200 -0.125 0.000 2.289 87 E HA 0.341 4.691 4.350 0.000 0.000 0.278 87 E C 0.881 177.451 176.600 -0.051 0.000 1.032 87 E CA -0.715 55.642 56.400 -0.072 0.000 0.854 87 E CB 0.042 29.707 29.700 -0.058 0.000 1.046 87 E HN 0.523 nan 8.360 nan 0.000 0.409 88 G N 3.179 111.981 108.800 0.003 0.000 3.241 88 G HA2 -0.166 3.794 3.960 0.000 0.000 0.197 88 G HA3 -0.166 3.794 3.960 0.000 0.000 0.197 88 G C -0.541 174.336 174.900 -0.039 0.000 1.198 88 G CA 0.711 45.863 45.100 0.086 0.000 1.156 88 G HN 0.686 nan 8.290 nan 0.000 0.516 89 D N -1.592 118.751 120.400 -0.094 0.000 2.859 89 D HA 0.356 4.996 4.640 0.000 0.000 0.223 89 D C 0.087 176.311 176.300 -0.127 0.000 1.218 89 D CA -0.406 53.503 54.000 -0.151 0.000 0.850 89 D CB 0.945 41.678 40.800 -0.113 0.000 1.656 89 D HN -0.080 nan 8.370 nan 0.000 0.484 90 T N 1.101 115.567 114.554 -0.146 0.000 2.481 90 T HA -0.017 4.333 4.350 0.000 0.000 0.199 90 T C 0.085 174.734 174.700 -0.085 0.000 1.014 90 T CA 0.359 62.390 62.100 -0.115 0.000 1.179 90 T CB -0.093 68.707 68.868 -0.113 0.000 0.990 90 T HN 0.173 nan 8.240 nan 0.000 0.431 91 V N 4.875 124.747 119.914 -0.069 0.000 2.472 91 V HA 0.556 4.676 4.120 0.000 0.000 0.290 91 V C 0.983 177.038 176.094 -0.066 0.000 1.037 91 V CA -0.376 61.897 62.300 -0.044 0.000 0.908 91 V CB 1.839 33.674 31.823 0.020 0.000 0.985 91 V HN 1.206 nan 8.190 nan 0.000 0.454 92 T N 1.892 116.409 114.554 -0.061 0.000 2.664 92 T HA 0.366 4.716 4.350 0.000 0.000 0.232 92 T C 0.854 175.531 174.700 -0.039 0.000 0.958 92 T CA -0.005 62.059 62.100 -0.060 0.000 1.095 92 T CB 0.887 69.727 68.868 -0.047 0.000 1.938 92 T HN 0.122 nan 8.240 nan 0.000 0.536 93 V N 0.888 120.799 119.914 -0.006 0.000 3.307 93 V HA 0.134 4.254 4.120 0.000 0.000 0.253 93 V C 2.373 178.481 176.094 0.023 0.000 1.149 93 V CA 0.689 63.021 62.300 0.054 0.000 1.112 93 V CB -0.811 31.064 31.823 0.086 0.000 0.777 93 V HN 0.634 nan 8.190 nan 0.000 0.464 94 E N 1.186 121.378 120.200 -0.013 0.000 2.333 94 E HA -0.190 4.160 4.350 0.000 0.000 0.200 94 E C 1.979 178.540 176.600 -0.064 0.000 1.010 94 E CA 1.034 57.423 56.400 -0.018 0.000 0.841 94 E CB -0.353 29.333 29.700 -0.023 0.000 0.757 94 E HN 0.542 nan 8.360 nan 0.000 0.508 95 I N -0.685 119.783 120.570 -0.170 0.000 2.286 95 I HA -0.170 4.000 4.170 0.000 0.000 0.248 95 I C 0.498 176.391 176.117 -0.374 0.000 1.115 95 I CA 0.884 61.980 61.300 -0.340 0.000 1.392 95 I CB -1.184 36.444 38.000 -0.621 0.000 1.065 95 I HN -0.092 nan 8.210 nan 0.000 0.418 96 F N 2.902 122.855 119.950 0.005 0.000 2.385 96 F HA 0.474 5.001 4.527 0.000 0.000 0.360 96 F C 0.756 176.557 175.800 0.003 0.000 1.122 96 F CA -0.736 57.263 58.000 -0.001 0.000 1.090 96 F CB 0.722 39.718 39.000 -0.007 0.000 1.150 96 F HN -0.161 nan 8.300 nan 0.000 0.472 97 K N 4.034 124.547 120.400 0.188 0.000 2.156 97 K HA 0.427 4.747 4.320 0.000 0.000 0.250 97 K C -2.638 174.018 176.600 0.093 0.000 0.955 97 K CA -1.993 54.359 56.287 0.108 0.000 0.855 97 K CB 1.436 33.977 32.500 0.068 0.000 1.101 97 K HN 0.178 nan 8.250 nan 0.000 0.434 98 P HA -0.042 nan 4.420 nan 0.000 0.260 98 P C 0.289 177.610 177.300 0.034 0.000 1.207 98 P CA 0.949 64.073 63.100 0.040 0.000 0.780 98 P CB 0.212 31.931 31.700 0.032 0.000 0.789 99 G N 2.177 110.993 108.800 0.027 0.000 2.227 99 G HA2 -0.146 3.814 3.960 0.000 0.000 0.168 99 G HA3 -0.146 3.814 3.960 0.000 0.000 0.168 99 G C -0.079 174.837 174.900 0.027 0.000 1.006 99 G CA -0.518 44.595 45.100 0.022 0.000 0.684 99 G HN 0.490 nan 8.290 nan 0.000 0.489 100 E N 0.758 120.983 120.200 0.042 0.000 2.313 100 E HA 0.530 4.880 4.350 0.000 0.000 0.272 100 E C -0.171 176.436 176.600 0.012 0.000 1.038 100 E CA -0.659 55.775 56.400 0.057 0.000 0.863 100 E CB 0.785 30.569 29.700 0.139 0.000 1.060 100 E HN -0.009 nan 8.360 nan 0.000 0.402 101 R N 1.721 122.228 120.500 0.010 0.000 2.215 101 R HA 0.223 4.563 4.340 0.000 0.000 0.336 101 R C -0.556 175.722 176.300 -0.037 0.000 0.996 101 R CA -0.627 55.460 56.100 -0.022 0.000 0.847 101 R CB 0.440 30.734 30.300 -0.009 0.000 1.127 101 R HN 0.390 nan 8.270 nan 0.000 0.465 102 V N -0.128 119.722 119.914 -0.106 0.000 2.435 102 V HA 0.516 4.636 4.120 0.000 0.000 0.290 102 V C 0.043 176.067 176.094 -0.117 0.000 1.030 102 V CA -1.076 61.133 62.300 -0.151 0.000 0.881 102 V CB 1.939 33.517 31.823 -0.408 0.000 0.983 102 V HN 0.404 nan 8.190 nan 0.000 0.445 103 D N 2.775 123.130 120.400 -0.075 0.000 2.398 103 D HA 0.709 5.349 4.640 0.000 0.000 0.247 103 D C -0.268 175.989 176.300 -0.071 0.000 1.227 103 D CA -0.065 53.901 54.000 -0.056 0.000 0.980 103 D CB 1.769 42.551 40.800 -0.029 0.000 1.106 103 D HN 0.618 nan 8.370 nan 0.000 0.493 104 V N -0.250 119.632 119.914 -0.052 0.000 3.000 104 V HA 0.336 4.456 4.120 0.000 0.000 0.300 104 V C -0.410 175.666 176.094 -0.031 0.000 1.251 104 V CA -0.815 61.455 62.300 -0.049 0.000 0.972 104 V CB 2.268 34.053 31.823 -0.063 0.000 1.065 104 V HN 0.510 nan 8.190 nan 0.000 0.431 105 T N 2.472 117.014 114.554 -0.021 0.000 2.855 105 T HA 0.848 5.198 4.350 0.000 0.000 0.281 105 T C 0.200 174.890 174.700 -0.017 0.000 1.007 105 T CA -0.096 61.995 62.100 -0.015 0.000 1.009 105 T CB 1.835 70.700 68.868 -0.005 0.000 0.983 105 T HN 1.190 nan 8.240 nan 0.000 0.455 106 G N 0.515 109.301 108.800 -0.023 0.000 2.727 106 G HA2 0.566 4.526 3.960 0.000 0.000 0.289 106 G HA3 0.566 4.526 3.960 0.000 0.000 0.289 106 G C -1.037 173.843 174.900 -0.034 0.000 1.418 106 G CA -0.720 44.364 45.100 -0.028 0.000 0.818 106 G HN 0.533 nan 8.290 nan 0.000 0.486 107 T N 1.705 116.237 114.554 -0.037 0.000 3.145 107 T HA 0.450 4.800 4.350 0.000 0.000 0.348 107 T C 0.815 175.480 174.700 -0.058 0.000 1.299 107 T CA -0.228 61.847 62.100 -0.042 0.000 1.037 107 T CB 0.004 68.852 68.868 -0.033 0.000 1.122 107 T HN 0.883 nan 8.240 nan 0.000 0.600 108 S N 3.252 118.905 115.700 -0.078 0.000 2.554 108 S HA 0.034 4.504 4.470 0.000 0.000 0.290 108 S C 0.406 174.940 174.600 -0.110 0.000 1.309 108 S CA -0.565 57.566 58.200 -0.115 0.000 1.047 108 S CB 0.298 63.392 63.200 -0.177 0.000 0.828 108 S HN 0.584 nan 8.310 nan 0.000 0.509 109 K N 1.320 121.649 120.400 -0.118 0.000 2.469 109 K HA 0.229 4.549 4.320 0.000 0.000 0.274 109 K C 0.674 177.213 176.600 -0.102 0.000 0.983 109 K CA 0.344 56.574 56.287 -0.095 0.000 0.974 109 K CB -0.076 32.371 32.500 -0.088 0.000 0.913 109 K HN 0.779 nan 8.250 nan 0.000 0.493 110 G N 1.823 110.584 108.800 -0.066 0.000 2.350 110 G HA2 0.194 4.154 3.960 0.000 0.000 0.306 110 G HA3 0.194 4.154 3.960 0.000 0.000 0.306 110 G C 0.167 175.023 174.900 -0.073 0.000 1.094 110 G CA -0.714 44.352 45.100 -0.057 0.000 0.953 110 G HN 0.615 nan 8.290 nan 0.000 0.420 111 R N 2.765 123.208 120.500 -0.094 0.000 2.543 111 R HA 0.334 4.674 4.340 0.000 0.000 0.323 111 R C 1.456 177.693 176.300 -0.105 0.000 1.002 111 R CA -0.105 55.951 56.100 -0.073 0.000 1.106 111 R CB 0.568 30.853 30.300 -0.025 0.000 1.280 111 R HN 0.768 nan 8.270 nan 0.000 0.549 112 G N 2.381 111.038 108.800 -0.238 0.000 2.546 112 G HA2 -0.379 3.581 3.960 0.000 0.000 0.346 112 G HA3 -0.379 3.581 3.960 0.000 0.000 0.346 112 G C -0.257 174.566 174.900 -0.128 0.000 1.334 112 G CA -0.010 44.896 45.100 -0.323 0.000 0.925 112 G HN 0.327 nan 8.290 nan 0.000 0.537 113 F N 1.989 121.829 119.950 -0.184 0.000 2.506 113 F HA 0.368 4.895 4.527 0.000 0.000 0.387 113 F C 1.050 176.796 175.800 -0.090 0.000 1.053 113 F CA 1.023 58.965 58.000 -0.097 0.000 1.083 113 F CB -0.231 38.732 39.000 -0.062 0.000 1.010 113 F HN 0.873 nan 8.300 nan 0.000 0.551 114 A N 5.084 127.793 122.820 -0.185 0.000 2.353 114 A HA 0.652 4.972 4.320 0.000 0.000 0.299 114 A C 0.054 177.444 177.584 -0.324 0.000 1.089 114 A CA -0.198 51.730 52.037 -0.181 0.000 0.736 114 A CB 0.531 19.445 19.000 -0.142 0.000 1.195 114 A HN 0.900 nan 8.150 nan 0.000 0.447 115 G N 0.653 109.307 108.800 -0.244 0.000 2.483 115 G HA2 0.474 4.434 3.960 0.000 0.000 0.248 115 G HA3 0.474 4.434 3.960 0.000 0.000 0.248 115 G C 0.333 175.062 174.900 -0.284 0.000 1.248 115 G CA -0.037 44.911 45.100 -0.253 0.000 0.838 115 G HN 1.516 nan 8.290 nan 0.000 0.566 116 V N 3.806 123.535 119.914 -0.309 0.000 2.953 116 V HA 0.189 4.309 4.120 0.000 0.000 0.304 116 V C 1.194 177.117 176.094 -0.286 0.000 1.138 116 V CA 2.209 64.256 62.300 -0.422 0.000 1.266 116 V CB 0.636 32.081 31.823 -0.629 0.000 0.923 116 V HN 1.185 nan 8.190 nan 0.000 0.505 117 M N 2.103 121.536 119.600 -0.277 0.000 3.143 117 M HA -0.127 4.353 4.480 0.000 0.000 0.245 117 M C 1.008 177.238 176.300 -0.117 0.000 0.492 117 M CA 1.668 56.918 55.300 -0.083 0.000 0.938 117 M CB -1.276 31.319 32.600 -0.009 0.000 3.322 117 M HN 0.686 nan 8.290 nan 0.000 0.315 118 K N -0.213 120.049 120.400 -0.229 0.000 2.504 118 K HA 0.235 4.555 4.320 0.000 0.000 0.203 118 K C 1.510 177.809 176.600 -0.501 0.000 1.350 118 K CA 0.425 56.571 56.287 -0.235 0.000 0.953 118 K CB 0.307 32.708 32.500 -0.164 0.000 1.243 118 K HN 0.395 nan 8.250 nan 0.000 0.534 119 R N -0.513 119.540 120.500 -0.745 0.000 2.062 119 R HA -0.048 4.293 4.340 0.000 0.000 0.226 119 R C 0.703 176.120 176.300 -1.472 0.000 1.125 119 R CA 1.760 56.975 56.100 -1.476 0.000 0.966 119 R CB 0.008 29.458 30.300 -1.417 0.000 0.861 119 R HN 0.248 nan 8.270 nan 0.000 0.433 120 W N -0.083 120.888 121.300 -0.547 0.000 2.714 120 W HA 0.364 5.024 4.660 0.000 0.000 0.353 120 W C -0.654 175.708 176.519 -0.262 0.000 0.999 120 W CA -0.732 56.366 57.345 -0.411 0.000 1.629 120 W CB 0.410 29.575 29.460 -0.492 0.000 1.106 120 W HN 0.110 nan 8.180 nan 0.000 0.545 121 N N 1.303 119.935 118.700 -0.113 0.000 2.695 121 N HA -0.202 4.538 4.740 0.000 0.000 0.281 121 N C -1.005 174.672 175.510 0.278 0.000 1.648 121 N CA 0.083 53.155 53.050 0.036 0.000 1.250 121 N CB -0.402 38.129 38.487 0.073 0.000 0.876 121 N HN -0.120 nan 8.380 nan 0.000 0.473 122 F N 0.849 120.820 119.950 0.036 0.000 2.846 122 F HA 0.795 5.322 4.527 0.000 0.000 0.388 122 F C 1.120 176.934 175.800 0.023 0.000 1.259 122 F CA 0.061 58.083 58.000 0.037 0.000 1.118 122 F CB 0.859 39.886 39.000 0.045 0.000 1.512 122 F HN 0.481 nan 8.300 nan 0.000 0.502 123 A N -0.965 121.972 122.820 0.194 0.000 2.710 123 A HA 0.360 4.680 4.320 0.000 0.000 0.212 123 A C 0.949 178.566 177.584 0.055 0.000 1.358 123 A CA 0.461 52.549 52.037 0.084 0.000 1.048 123 A CB -0.637 18.380 19.000 0.029 0.000 1.345 123 A HN 0.738 nan 8.150 nan 0.000 0.583 124 G N 0.967 109.807 108.800 0.067 0.000 2.894 124 G HA2 0.421 4.381 3.960 0.000 0.000 0.265 124 G HA3 0.421 4.381 3.960 0.000 0.000 0.265 124 G C 0.492 175.440 174.900 0.080 0.000 0.735 124 G CA 0.732 45.865 45.100 0.055 0.000 2.064 124 G HN 1.184 nan 8.290 nan 0.000 0.590 125 G N 1.229 110.049 108.800 0.034 0.000 3.430 125 G HA2 0.452 4.412 3.960 0.000 0.000 0.298 125 G HA3 0.452 4.412 3.960 0.000 0.000 0.298 125 G C -2.869 171.965 174.900 -0.111 0.000 2.115 125 G CA -0.761 44.338 45.100 -0.002 0.000 0.686 125 G HN 0.103 nan 8.290 nan 0.000 0.404 126 P HA 0.194 nan 4.420 nan 0.000 0.256 126 P C 0.510 177.587 177.300 -0.371 0.000 1.688 126 P CA -0.250 62.757 63.100 -0.156 0.000 1.162 126 P CB 0.907 32.571 31.700 -0.060 0.000 1.870 127 D N -0.042 120.139 120.400 -0.364 0.000 2.382 127 D HA -0.215 4.425 4.640 0.000 0.000 0.194 127 D C 1.231 177.409 176.300 -0.205 0.000 1.026 127 D CA 1.919 55.690 54.000 -0.381 0.000 0.913 127 D CB 0.135 40.886 40.800 -0.082 0.000 0.894 127 D HN 0.428 nan 8.370 nan 0.000 0.453 128 S N -3.359 112.297 115.700 -0.074 0.000 3.605 128 S HA 0.517 4.987 4.470 0.000 0.000 0.301 128 S C 0.378 175.046 174.600 0.113 0.000 1.083 128 S CA 0.104 58.330 58.200 0.043 0.000 1.109 128 S CB 1.709 64.904 63.200 -0.008 0.000 1.364 128 S HN 0.222 nan 8.310 nan 0.000 0.758 129 H N -0.131 118.946 119.070 0.012 0.000 1.452 129 H HA -0.194 4.362 4.556 0.000 0.000 0.090 129 H C 1.302 176.645 175.328 0.025 0.000 0.740 129 H CA 2.056 58.110 56.048 0.009 0.000 1.901 129 H CB -1.717 28.045 29.762 0.001 0.000 2.257 129 H HN 0.963 nan 8.280 nan 0.000 0.961 130 G N 0.413 109.335 108.800 0.204 0.000 2.519 130 G HA2 0.272 4.232 3.960 0.000 0.000 0.161 130 G HA3 0.272 4.232 3.960 0.000 0.000 0.161 130 G C 0.203 175.182 174.900 0.132 0.000 1.671 130 G CA 0.695 45.868 45.100 0.122 0.000 1.028 130 G HN 1.134 nan 8.290 nan 0.000 0.486 131 A N -1.700 121.193 122.820 0.123 0.000 2.655 131 A HA 0.025 4.345 4.320 0.000 0.000 0.226 131 A C 1.014 178.782 177.584 0.306 0.000 1.081 131 A CA 1.640 53.770 52.037 0.155 0.000 0.802 131 A CB -0.218 18.848 19.000 0.110 0.000 0.973 131 A HN 0.989 nan 8.150 nan 0.000 0.501 132 H N -0.336 118.799 119.070 0.108 0.000 3.734 132 H HA 0.180 4.737 4.556 0.000 0.000 0.253 132 H C 0.960 176.156 175.328 -0.221 0.000 1.072 132 H CA 0.168 56.222 56.048 0.011 0.000 1.147 132 H CB 0.289 30.012 29.762 -0.064 0.000 1.495 132 H HN 0.764 nan 8.280 nan 0.000 0.588 133 K N 1.421 121.748 120.400 -0.122 0.000 2.487 133 K HA 0.064 4.384 4.320 0.000 0.000 0.192 133 K C 0.241 176.665 176.600 -0.292 0.000 1.027 133 K CA 0.504 56.654 56.287 -0.227 0.000 1.054 133 K CB 0.432 32.854 32.500 -0.129 0.000 0.824 133 K HN 0.287 nan 8.250 nan 0.000 0.510 134 I N -3.082 117.385 120.570 -0.171 0.000 3.326 134 I HA 0.173 4.343 4.170 0.000 0.000 0.336 134 I C 0.026 176.168 176.117 0.042 0.000 1.543 134 I CA -0.564 60.587 61.300 -0.248 0.000 1.013 134 I CB -0.210 37.673 38.000 -0.195 0.000 1.468 134 I HN -0.150 nan 8.210 nan 0.000 0.515 135 H N 1.742 120.747 119.070 -0.109 0.000 2.571 135 H HA 0.257 4.813 4.556 0.000 0.000 0.283 135 H C 1.208 176.553 175.328 0.029 0.000 1.075 135 H CA 0.579 56.611 56.048 -0.027 0.000 1.191 135 H CB -0.041 29.689 29.762 -0.054 0.000 1.309 135 H HN 0.480 nan 8.280 nan 0.000 0.628 136 R N -1.709 118.900 120.500 0.183 0.000 2.284 136 R HA 0.037 4.377 4.340 0.000 0.000 0.204 136 R C -0.354 176.120 176.300 0.290 0.000 0.736 136 R CA -0.222 56.001 56.100 0.205 0.000 1.059 136 R CB 0.563 30.970 30.300 0.179 0.000 1.581 136 R HN 0.379 nan 8.270 nan 0.000 0.450 137 H N 1.388 120.519 119.070 0.101 0.000 2.771 137 H HA 0.043 4.599 4.556 0.000 0.000 0.364 137 H C -1.697 173.720 175.328 0.149 0.000 1.133 137 H CA -1.576 54.535 56.048 0.106 0.000 1.423 137 H CB 1.119 30.929 29.762 0.080 0.000 1.425 137 H HN -0.101 nan 8.280 nan 0.000 0.606 138 P HA -0.003 nan 4.420 nan 0.000 0.242 138 P C 1.023 178.417 177.300 0.156 0.000 1.197 138 P CA 0.919 64.202 63.100 0.305 0.000 0.765 138 P CB 0.331 32.223 31.700 0.319 0.000 0.936 139 G N 0.099 108.997 108.800 0.163 0.000 2.660 139 G HA2 -0.339 3.621 3.960 0.000 0.000 0.321 139 G HA3 -0.339 3.621 3.960 0.000 0.000 0.321 139 G C 0.435 175.380 174.900 0.074 0.000 1.246 139 G CA 0.304 45.468 45.100 0.105 0.000 1.000 139 G HN 0.466 nan 8.290 nan 0.000 0.550 140 S N 0.710 116.431 115.700 0.035 0.000 2.572 140 S HA 0.470 4.940 4.470 0.000 0.000 0.279 140 S C 1.616 176.237 174.600 0.034 0.000 1.341 140 S CA 0.552 58.766 58.200 0.024 0.000 1.043 140 S CB 0.287 63.490 63.200 0.005 0.000 0.887 140 S HN 1.309 nan 8.310 nan 0.000 0.516 141 I N 1.427 122.014 120.570 0.029 0.000 4.578 141 I HA 0.507 4.677 4.170 0.000 0.000 0.312 141 I C 0.897 177.019 176.117 0.009 0.000 1.224 141 I CA -0.437 60.887 61.300 0.040 0.000 1.318 141 I CB -0.214 37.809 38.000 0.038 0.000 1.388 141 I HN 0.623 nan 8.210 nan 0.000 0.461 142 G N 0.860 109.637 108.800 -0.038 0.000 3.119 142 G HA2 0.533 4.493 3.960 0.000 0.000 0.206 142 G HA3 0.533 4.493 3.960 0.000 0.000 0.206 142 G C -0.831 174.015 174.900 -0.091 0.000 1.313 142 G CA -0.401 44.625 45.100 -0.124 0.000 1.010 142 G HN 0.300 nan 8.290 nan 0.000 0.578 143 N N -1.696 116.928 118.700 -0.126 0.000 2.196 143 N HA 0.429 5.169 4.740 0.000 0.000 0.115 143 N C 0.377 175.852 175.510 -0.058 0.000 1.544 143 N CA -0.768 52.239 53.050 -0.070 0.000 1.134 143 N CB 0.856 39.302 38.487 -0.068 0.000 1.116 143 N HN 0.181 nan 8.380 nan 0.000 0.315 144 R N 0.098 120.564 120.500 -0.055 0.000 3.467 144 R HA 0.325 4.665 4.340 0.000 0.000 0.202 144 R C -0.075 176.200 176.300 -0.042 0.000 1.167 144 R CA -0.681 55.395 56.100 -0.040 0.000 0.808 144 R CB -0.088 30.198 30.300 -0.024 0.000 1.357 144 R HN 0.022 nan 8.270 nan 0.000 0.429 145 K N 1.994 122.378 120.400 -0.028 0.000 2.589 145 K HA -0.063 4.257 4.320 0.000 0.000 0.195 145 K C -0.458 176.126 176.600 -0.026 0.000 1.042 145 K CA 1.054 57.327 56.287 -0.024 0.000 0.940 145 K CB -0.658 31.832 32.500 -0.016 0.000 0.776 145 K HN 0.680 nan 8.250 nan 0.000 0.487 146 T N -2.923 111.611 114.554 -0.033 0.000 4.054 146 T HA 0.209 4.559 4.350 0.000 0.000 0.353 146 T C -1.918 172.755 174.700 -0.046 0.000 0.979 146 T CA -1.131 60.950 62.100 -0.031 0.000 1.047 146 T CB 1.861 70.721 68.868 -0.014 0.000 1.121 146 T HN -0.189 nan 8.240 nan 0.000 0.469 147 P HA 0.148 nan 4.420 nan 0.000 0.219 147 P C 1.420 178.671 177.300 -0.082 0.000 1.150 147 P CA 1.562 64.614 63.100 -0.081 0.000 0.814 147 P CB -0.369 31.253 31.700 -0.131 0.000 0.787 148 G N 0.956 109.696 108.800 -0.101 0.000 2.176 148 G HA2 -0.227 3.733 3.960 0.000 0.000 0.253 148 G HA3 -0.227 3.733 3.960 0.000 0.000 0.253 148 G C 0.220 175.067 174.900 -0.088 0.000 0.979 148 G CA 0.279 45.332 45.100 -0.077 0.000 0.641 148 G HN 0.723 nan 8.290 nan 0.000 0.530 149 R N -0.938 119.483 120.500 -0.131 0.000 2.837 149 R HA 0.764 5.104 4.340 0.000 0.000 0.271 149 R C -0.670 175.506 176.300 -0.207 0.000 0.993 149 R CA -0.943 55.081 56.100 -0.126 0.000 0.931 149 R CB 1.786 32.034 30.300 -0.085 0.000 1.206 149 R HN 0.178 nan 8.270 nan 0.000 0.474 150 V N 2.645 122.478 119.914 -0.135 0.000 2.488 150 V HA 0.120 4.240 4.120 0.000 0.000 0.277 150 V C -0.419 175.634 176.094 -0.070 0.000 1.046 150 V CA -0.443 61.780 62.300 -0.128 0.000 0.986 150 V CB 0.077 31.875 31.823 -0.042 0.000 0.989 150 V HN 0.513 nan 8.190 nan 0.000 0.475 151 Y N 3.750 124.040 120.300 -0.015 0.000 2.804 151 Y HA 0.020 4.570 4.550 0.000 0.000 0.338 151 Y C 0.907 176.790 175.900 -0.027 0.000 1.252 151 Y CA 0.103 58.190 58.100 -0.023 0.000 1.576 151 Y CB -0.168 38.274 38.460 -0.030 0.000 1.223 151 Y HN 0.576 nan 8.280 nan 0.000 0.536 152 K N 2.138 122.616 120.400 0.131 0.000 2.527 152 K HA 0.208 4.529 4.320 0.000 0.000 0.278 152 K C 1.039 177.659 176.600 0.033 0.000 0.981 152 K CA 1.122 57.445 56.287 0.060 0.000 1.009 152 K CB -0.022 32.503 32.500 0.041 0.000 0.895 152 K HN 0.940 nan 8.250 nan 0.000 0.493 153 G N 2.854 111.658 108.800 0.007 0.000 2.246 153 G HA2 -0.270 3.690 3.960 0.000 0.000 0.273 153 G HA3 -0.270 3.690 3.960 0.000 0.000 0.273 153 G C 0.028 174.879 174.900 -0.082 0.000 1.055 153 G CA 0.533 45.611 45.100 -0.037 0.000 0.851 153 G HN 0.553 nan 8.290 nan 0.000 0.500 154 K N 1.026 121.406 120.400 -0.034 0.000 3.277 154 K HA 0.320 4.640 4.320 0.000 0.000 0.280 154 K C 0.964 177.503 176.600 -0.101 0.000 1.182 154 K CA -0.404 55.859 56.287 -0.039 0.000 1.219 154 K CB -0.787 31.744 32.500 0.052 0.000 1.373 154 K HN 0.577 nan 8.250 nan 0.000 0.392 155 K N 0.694 120.930 120.400 -0.273 0.000 4.669 155 K HA -0.252 4.068 4.320 0.000 0.000 0.450 155 K C -0.274 176.320 176.600 -0.010 0.000 0.993 155 K CA 1.045 57.074 56.287 -0.430 0.000 1.007 155 K CB -0.580 31.097 32.500 -1.372 0.000 1.936 155 K HN 0.359 nan 8.250 nan 0.000 0.293 156 M N 0.830 120.526 119.600 0.162 0.000 2.745 156 M HA 0.492 4.972 4.480 0.000 0.000 0.290 156 M C -0.135 176.142 176.300 -0.038 0.000 1.262 156 M CA -1.185 54.151 55.300 0.060 0.000 0.795 156 M CB 1.725 34.335 32.600 0.017 0.000 1.758 156 M HN 0.539 nan 8.290 nan 0.000 0.461 157 A N 0.817 123.526 122.820 -0.185 0.000 2.580 157 A HA 0.491 4.811 4.320 0.000 0.000 0.244 157 A C 0.356 177.523 177.584 -0.695 0.000 1.045 157 A CA 1.087 52.848 52.037 -0.460 0.000 0.761 157 A CB -0.966 17.756 19.000 -0.462 0.000 0.962 157 A HN 0.950 nan 8.150 nan 0.000 0.512 158 G N 0.767 109.120 108.800 -0.744 0.000 2.427 158 G HA2 0.398 4.358 3.960 0.000 0.000 0.306 158 G HA3 0.398 4.358 3.960 0.000 0.000 0.306 158 G C -1.076 173.688 174.900 -0.226 0.000 1.280 158 G CA -0.742 44.041 45.100 -0.529 0.000 0.837 158 G HN 0.866 nan 8.290 nan 0.000 0.482 159 H N -0.118 118.916 119.070 -0.060 0.000 2.975 159 H HA 0.283 4.839 4.556 0.000 0.000 0.303 159 H C -1.400 173.952 175.328 0.040 0.000 1.023 159 H CA 0.803 56.869 56.048 0.030 0.000 1.473 159 H CB 0.234 30.034 29.762 0.063 0.000 1.498 159 H HN 0.436 nan 8.280 nan 0.000 0.549 160 Y N 4.068 124.333 120.300 -0.058 0.000 2.329 160 Y HA 0.400 4.950 4.550 0.000 0.000 0.328 160 Y C 0.132 175.999 175.900 -0.054 0.000 0.992 160 Y CA 0.412 58.442 58.100 -0.117 0.000 1.151 160 Y CB 0.862 39.154 38.460 -0.281 0.000 1.150 160 Y HN 0.993 nan 8.280 nan 0.000 0.450 161 G N 2.770 111.387 108.800 -0.306 0.000 2.498 161 G HA2 0.338 4.298 3.960 0.000 0.000 0.651 161 G HA3 0.338 4.298 3.960 0.000 0.000 0.651 161 G C 0.001 174.866 174.900 -0.058 0.000 1.284 161 G CA -0.400 44.525 45.100 -0.292 0.000 0.950 161 G HN 1.898 nan 8.290 nan 0.000 0.511 162 A N -0.760 122.019 122.820 -0.068 0.000 2.846 162 A HA 0.246 4.566 4.320 0.000 0.000 0.287 162 A C 0.583 178.156 177.584 -0.019 0.000 1.469 162 A CA 3.293 55.323 52.037 -0.011 0.000 0.757 162 A CB -1.912 17.130 19.000 0.070 0.000 1.033 162 A HN 2.410 nan 8.150 nan 0.000 0.516 163 E N -1.682 118.488 120.200 -0.050 0.000 2.442 163 E HA 0.664 5.014 4.350 0.000 0.000 0.271 163 E C -0.047 176.528 176.600 -0.042 0.000 1.002 163 E CA -1.299 55.074 56.400 -0.045 0.000 0.864 163 E CB 0.602 30.275 29.700 -0.045 0.000 1.573 163 E HN 0.444 nan 8.360 nan 0.000 0.456 164 R N 0.954 121.437 120.500 -0.030 0.000 2.484 164 R HA 0.233 4.573 4.340 0.000 0.000 0.293 164 R C -0.831 175.454 176.300 -0.024 0.000 1.023 164 R CA 0.110 56.197 56.100 -0.022 0.000 1.037 164 R CB 0.223 30.515 30.300 -0.013 0.000 0.951 164 R HN 0.383 nan 8.270 nan 0.000 0.418 165 V N 2.455 122.354 119.914 -0.026 0.000 3.155 165 V HA 0.515 4.635 4.120 0.000 0.000 0.313 165 V C -0.431 175.652 176.094 -0.018 0.000 1.162 165 V CA -0.765 61.519 62.300 -0.026 0.000 1.048 165 V CB 2.695 34.493 31.823 -0.041 0.000 1.092 165 V HN 0.863 nan 8.190 nan 0.000 0.447 166 T N 0.234 114.778 114.554 -0.017 0.000 3.588 166 T HA 0.058 4.408 4.350 0.000 0.000 0.253 166 T C -0.115 174.575 174.700 -0.017 0.000 0.887 166 T CA -0.121 61.970 62.100 -0.015 0.000 1.582 166 T CB 1.003 69.866 68.868 -0.008 0.000 0.810 166 T HN 0.446 nan 8.240 nan 0.000 0.598 167 V N 4.362 124.262 119.914 -0.024 0.000 3.535 167 V HA 0.073 4.193 4.120 0.000 0.000 0.276 167 V C 1.226 177.304 176.094 -0.027 0.000 1.227 167 V CA 0.209 62.495 62.300 -0.024 0.000 1.209 167 V CB -1.581 30.223 31.823 -0.031 0.000 0.969 167 V HN 0.860 nan 8.190 nan 0.000 0.469 168 M N -0.738 118.847 119.600 -0.025 0.000 1.946 168 M HA -0.232 4.248 4.480 0.000 0.000 0.335 168 M C 0.745 177.027 176.300 -0.029 0.000 0.765 168 M CA 1.952 57.236 55.300 -0.027 0.000 0.752 168 M CB -1.094 31.496 32.600 -0.016 0.000 1.373 168 M HN 0.422 nan 8.290 nan 0.000 0.434 169 N N -0.520 118.160 118.700 -0.033 0.000 2.754 169 N HA -0.153 4.587 4.740 0.000 0.000 0.248 169 N C -1.311 174.175 175.510 -0.039 0.000 1.093 169 N CA 0.122 53.154 53.050 -0.031 0.000 0.699 169 N CB -0.484 37.992 38.487 -0.018 0.000 1.016 169 N HN 0.512 nan 8.380 nan 0.000 0.552 170 L N 0.569 121.757 121.223 -0.058 0.000 2.479 170 L HA 0.319 4.659 4.340 0.000 0.000 0.248 170 L C 0.947 177.777 176.870 -0.066 0.000 1.205 170 L CA 0.395 55.197 54.840 -0.062 0.000 0.817 170 L CB 0.582 42.594 42.059 -0.078 0.000 1.162 170 L HN 0.147 nan 8.230 nan 0.000 0.486 171 E N 0.390 120.555 120.200 -0.058 0.000 2.113 171 E HA 0.190 4.540 4.350 0.000 0.000 0.273 171 E C -1.238 175.325 176.600 -0.062 0.000 0.924 171 E CA -0.618 55.752 56.400 -0.049 0.000 0.764 171 E CB 1.477 31.160 29.700 -0.030 0.000 1.104 171 E HN 0.292 nan 8.360 nan 0.000 0.406 172 V N 6.708 126.579 119.914 -0.072 0.000 2.357 172 V HA -0.088 4.032 4.120 0.000 0.000 0.239 172 V C 1.830 177.905 176.094 -0.032 0.000 1.168 172 V CA 0.172 62.426 62.300 -0.075 0.000 1.262 172 V CB -0.496 31.289 31.823 -0.064 0.000 1.314 172 V HN 0.571 nan 8.190 nan 0.000 0.486 173 V N 2.551 122.444 119.914 -0.035 0.000 2.217 173 V HA -0.196 3.924 4.120 0.000 0.000 0.248 173 V C 0.959 177.050 176.094 -0.005 0.000 1.050 173 V CA 2.377 64.666 62.300 -0.019 0.000 1.007 173 V CB -0.197 31.611 31.823 -0.025 0.000 0.639 173 V HN 0.976 nan 8.190 nan 0.000 0.452 174 D N -2.370 118.027 120.400 -0.004 0.000 2.661 174 D HA 0.467 5.107 4.640 0.000 0.000 0.228 174 D C -1.397 174.913 176.300 0.017 0.000 1.183 174 D CA -0.281 53.725 54.000 0.011 0.000 0.844 174 D CB 2.329 43.136 40.800 0.011 0.000 1.555 174 D HN 0.067 nan 8.370 nan 0.000 0.453 175 V N 3.935 123.870 119.914 0.035 0.000 2.531 175 V HA 0.570 4.690 4.120 0.000 0.000 0.301 175 V C -0.917 175.203 176.094 0.044 0.000 1.034 175 V CA -0.608 61.723 62.300 0.051 0.000 0.865 175 V CB 1.360 33.237 31.823 0.089 0.000 0.995 175 V HN 0.587 nan 8.190 nan 0.000 0.424 176 I N 9.799 130.394 120.570 0.042 0.000 2.330 176 I HA 0.399 4.569 4.170 0.000 0.000 0.286 176 I C -1.186 174.953 176.117 0.037 0.000 1.025 176 I CA -1.880 59.441 61.300 0.035 0.000 1.197 176 I CB 2.294 40.311 38.000 0.029 0.000 1.358 176 I HN 0.550 nan 8.210 nan 0.000 0.467 177 P HA -0.203 nan 4.420 nan 0.000 0.218 177 P C 0.948 178.262 177.300 0.023 0.000 1.146 177 P CA 1.222 64.338 63.100 0.027 0.000 0.813 177 P CB 0.610 32.322 31.700 0.020 0.000 0.778 178 E N 1.543 121.757 120.200 0.023 0.000 2.831 178 E HA -0.204 4.146 4.350 0.000 0.000 0.380 178 E C 1.649 178.265 176.600 0.027 0.000 0.805 178 E CA 1.183 57.596 56.400 0.022 0.000 2.277 178 E CB -0.994 28.719 29.700 0.021 0.000 1.035 178 E HN -0.122 nan 8.360 nan 0.000 0.559 179 E N 0.127 120.345 120.200 0.030 0.000 2.526 179 E HA -0.142 4.208 4.350 0.000 0.000 0.206 179 E C -0.363 176.268 176.600 0.052 0.000 1.139 179 E CA 0.822 57.245 56.400 0.038 0.000 0.913 179 E CB -0.512 29.209 29.700 0.035 0.000 0.868 179 E HN 0.431 nan 8.360 nan 0.000 0.564 180 N N -1.164 117.566 118.700 0.050 0.000 2.948 180 N HA -0.188 4.552 4.740 0.000 0.000 0.239 180 N C -1.091 174.465 175.510 0.076 0.000 0.954 180 N CA 0.565 53.654 53.050 0.065 0.000 0.941 180 N CB -1.095 37.442 38.487 0.083 0.000 1.101 180 N HN 0.126 nan 8.380 nan 0.000 0.579 181 L N 1.402 122.660 121.223 0.058 0.000 2.499 181 L HA 0.152 4.492 4.340 0.000 0.000 0.273 181 L C 0.673 177.571 176.870 0.047 0.000 1.195 181 L CA 0.547 55.416 54.840 0.048 0.000 0.882 181 L CB 0.112 42.190 42.059 0.032 0.000 1.133 181 L HN 0.170 nan 8.230 nan 0.000 0.483 182 L N 5.296 126.541 121.223 0.037 0.000 2.495 182 L HA 0.417 4.757 4.340 0.000 0.000 0.248 182 L C -0.625 176.232 176.870 -0.021 0.000 1.229 182 L CA -0.431 54.419 54.840 0.018 0.000 0.942 182 L CB 0.446 42.519 42.059 0.023 0.000 1.242 182 L HN 0.303 nan 8.230 nan 0.000 0.484 183 L N 3.140 124.353 121.223 -0.016 0.000 2.485 183 L HA 0.427 4.767 4.340 0.000 0.000 0.275 183 L C 0.334 177.174 176.870 -0.050 0.000 1.207 183 L CA 0.482 55.303 54.840 -0.030 0.000 0.855 183 L CB 0.771 42.817 42.059 -0.021 0.000 1.114 183 L HN 0.393 nan 8.230 nan 0.000 0.485 184 V N -0.637 119.243 119.914 -0.057 0.000 3.206 184 V HA 0.496 4.616 4.120 0.000 0.000 0.305 184 V C 0.679 176.739 176.094 -0.057 0.000 1.257 184 V CA -1.160 61.100 62.300 -0.068 0.000 1.057 184 V CB 1.775 33.542 31.823 -0.093 0.000 1.075 184 V HN 0.521 nan 8.190 nan 0.000 0.443 185 K N 1.052 121.419 120.400 -0.055 0.000 2.520 185 K HA 0.096 4.416 4.320 0.000 0.000 0.198 185 K C 1.002 177.574 176.600 -0.046 0.000 1.045 185 K CA 1.455 57.714 56.287 -0.047 0.000 0.934 185 K CB -1.092 31.383 32.500 -0.041 0.000 0.766 185 K HN 1.629 nan 8.250 nan 0.000 0.483 186 G N -1.143 107.627 108.800 -0.050 0.000 2.660 186 G HA2 -0.046 3.914 3.960 0.000 0.000 0.215 186 G HA3 -0.046 3.914 3.960 0.000 0.000 0.215 186 G C 0.191 175.066 174.900 -0.042 0.000 1.345 186 G CA 0.130 45.202 45.100 -0.046 0.000 0.877 186 G HN 0.756 nan 8.290 nan 0.000 0.549 187 A N -2.838 119.959 122.820 -0.038 0.000 2.847 187 A HA 0.150 4.470 4.320 0.000 0.000 0.263 187 A C 1.690 179.252 177.584 -0.038 0.000 1.391 187 A CA 1.926 53.942 52.037 -0.035 0.000 0.866 187 A CB -2.091 16.892 19.000 -0.029 0.000 1.057 187 A HN 2.560 nan 8.150 nan 0.000 0.673 188 V N 1.652 121.541 119.914 -0.042 0.000 2.470 188 V HA 0.473 4.593 4.120 0.000 0.000 0.276 188 V C -0.579 175.489 176.094 -0.043 0.000 1.040 188 V CA -1.241 61.032 62.300 -0.044 0.000 1.008 188 V CB 0.547 32.341 31.823 -0.048 0.000 0.990 188 V HN 0.482 nan 8.190 nan 0.000 0.477 189 P HA 0.146 nan 4.420 nan 0.000 0.287 189 P C 0.444 177.715 177.300 -0.048 0.000 1.282 189 P CA 1.145 64.216 63.100 -0.049 0.000 0.804 189 P CB -0.109 31.562 31.700 -0.048 0.000 1.323 190 G N -1.556 107.212 108.800 -0.053 0.000 2.870 190 G HA2 -0.111 3.849 3.960 0.000 0.000 0.685 190 G HA3 -0.111 3.849 3.960 0.000 0.000 0.685 190 G C -2.959 171.912 174.900 -0.048 0.000 1.556 190 G CA -0.595 44.476 45.100 -0.049 0.000 1.042 190 G HN 0.436 nan 8.290 nan 0.000 0.592 191 P HA 0.200 nan 4.420 nan 0.000 0.275 191 P C 0.201 177.477 177.300 -0.040 0.000 1.266 191 P CA -0.632 62.442 63.100 -0.043 0.000 0.793 191 P CB 0.449 32.124 31.700 -0.040 0.000 1.074 192 N N -0.083 118.594 118.700 -0.037 0.000 2.420 192 N HA 0.275 5.015 4.740 0.000 0.000 0.262 192 N C 0.860 176.347 175.510 -0.038 0.000 1.144 192 N CA 0.560 53.589 53.050 -0.036 0.000 0.952 192 N CB -0.387 38.081 38.487 -0.032 0.000 1.081 192 N HN 0.660 nan 8.380 nan 0.000 0.480 193 G N 2.074 110.848 108.800 -0.043 0.000 2.307 193 G HA2 -0.197 3.763 3.960 0.000 0.000 0.210 193 G HA3 -0.197 3.763 3.960 0.000 0.000 0.210 193 G C 0.366 175.230 174.900 -0.060 0.000 1.005 193 G CA -0.218 44.851 45.100 -0.051 0.000 0.634 193 G HN 0.847 nan 8.290 nan 0.000 0.496 194 G N 0.236 109.005 108.800 -0.052 0.000 2.476 194 G HA2 0.644 4.604 3.960 0.000 0.000 0.269 194 G HA3 0.644 4.604 3.960 0.000 0.000 0.269 194 G C 0.366 175.235 174.900 -0.052 0.000 1.195 194 G CA 0.069 45.138 45.100 -0.052 0.000 0.843 194 G HN 1.293 nan 8.290 nan 0.000 0.545 195 L N 1.235 122.427 121.223 -0.051 0.000 2.573 195 L HA 0.294 4.634 4.340 0.000 0.000 0.290 195 L C 0.359 177.219 176.870 -0.017 0.000 1.247 195 L CA 0.425 55.244 54.840 -0.036 0.000 0.876 195 L CB 0.780 42.828 42.059 -0.018 0.000 1.123 195 L HN 0.786 nan 8.230 nan 0.000 0.505 196 V N 4.940 124.855 119.914 0.002 0.000 2.763 196 V HA 0.335 4.455 4.120 0.000 0.000 0.257 196 V C -0.081 176.028 176.094 0.026 0.000 0.906 196 V CA -0.500 61.801 62.300 0.002 0.000 0.894 196 V CB -0.024 31.791 31.823 -0.014 0.000 1.052 196 V HN 0.976 nan 8.190 nan 0.000 0.491 197 I N 2.340 122.932 120.570 0.036 0.000 2.754 197 I HA 0.671 4.841 4.170 0.000 0.000 0.285 197 I C 0.046 176.178 176.117 0.024 0.000 1.166 197 I CA 0.159 61.493 61.300 0.055 0.000 1.417 197 I CB 1.256 39.291 38.000 0.058 0.000 1.382 197 I HN 0.327 nan 8.210 nan 0.000 0.588 198 V N 5.429 125.367 119.914 0.040 0.000 3.302 198 V HA 0.754 4.874 4.120 0.000 0.000 0.304 198 V C 0.327 176.452 176.094 0.052 0.000 1.209 198 V CA -0.667 61.619 62.300 -0.023 0.000 1.032 198 V CB 1.569 33.309 31.823 -0.139 0.000 1.219 198 V HN 1.083 nan 8.190 nan 0.000 0.469 199 R N -0.218 120.312 120.500 0.049 0.000 4.260 199 R HA 0.240 4.580 4.340 0.000 0.000 0.253 199 R C -1.863 174.530 176.300 0.155 0.000 0.912 199 R CA -0.255 55.924 56.100 0.132 0.000 0.692 199 R CB 0.448 30.758 30.300 0.017 0.000 1.939 199 R HN 0.844 nan 8.270 nan 0.000 0.387 200 E N 0.956 121.203 120.200 0.079 0.000 2.410 200 E HA 0.333 4.683 4.350 0.000 0.000 0.269 200 E C -1.170 175.441 176.600 0.019 0.000 0.937 200 E CA -0.551 55.894 56.400 0.074 0.000 0.793 200 E CB 1.974 31.723 29.700 0.082 0.000 1.314 200 E HN 0.469 nan 8.360 nan 0.000 0.447 201 T N -0.244 114.318 114.554 0.014 0.000 2.833 201 T HA 0.365 4.715 4.350 0.000 0.000 0.292 201 T C -0.140 174.566 174.700 0.010 0.000 1.031 201 T CA -0.287 61.815 62.100 0.004 0.000 0.937 201 T CB 0.265 69.133 68.868 -0.000 0.000 1.256 201 T HN 0.328 nan 8.240 nan 0.000 0.551 202 K N 0.829 121.234 120.400 0.007 0.000 3.010 202 K HA 0.306 4.626 4.320 0.000 0.000 0.211 202 K C 0.604 177.210 176.600 0.010 0.000 1.146 202 K CA -0.244 56.049 56.287 0.010 0.000 1.070 202 K CB 0.593 33.099 32.500 0.009 0.000 0.908 202 K HN 0.304 nan 8.250 nan 0.000 0.463 203 K N 0.313 120.719 120.400 0.011 0.000 2.432 203 K HA 0.116 4.436 4.320 0.000 0.000 0.196 203 K C 0.760 177.368 176.600 0.012 0.000 1.038 203 K CA 1.183 57.476 56.287 0.010 0.000 0.986 203 K CB 0.309 32.815 32.500 0.010 0.000 0.782 203 K HN 0.154 nan 8.250 nan 0.000 0.485 204 A N -2.134 120.695 122.820 0.014 0.000 1.920 204 A HA 0.586 4.906 4.320 0.000 0.000 0.204 204 A C -0.103 177.492 177.584 0.018 0.000 1.850 204 A CA 0.197 52.243 52.037 0.015 0.000 1.593 204 A CB -0.322 18.688 19.000 0.015 0.000 1.470 204 A HN 0.496 nan 8.150 nan 0.000 0.377 205 A N 0.000 122.833 122.820 0.021 0.000 2.254 205 A HA 0.000 4.320 4.320 0.000 0.000 0.244 205 A CA 0.000 nan 52.037 nan 0.000 0.836 205 A CB 0.000 19.000 19.000 0.000 0.000 0.831 205 A HN 0.000 nan 8.150 nan 0.000 0.486