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 2wdi_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 0.000 175.971 176.300 -0.548 0.000 1.140 1 M CA 0.000 55.200 55.300 -0.167 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 K N 0.760 120.575 120.400 -0.977 0.000 2.790 2 K HA 0.009 4.329 4.320 0.000 0.000 0.244 2 K C 1.022 177.152 176.600 -0.782 0.000 1.188 2 K CA 0.888 56.382 56.287 -1.322 0.000 1.186 2 K CB -0.993 31.101 32.500 -0.677 0.000 1.014 2 K HN 0.523 nan 8.250 nan 0.000 0.523 3 G N 1.818 110.133 108.800 -0.810 0.000 2.582 3 G HA2 0.664 4.624 3.960 0.000 0.000 0.232 3 G HA3 0.664 4.624 3.960 0.000 0.000 0.232 3 G C -0.293 174.616 174.900 0.014 0.000 1.458 3 G CA -0.288 44.746 45.100 -0.109 0.000 1.062 3 G HN 0.595 nan 8.290 nan 0.000 0.566 4 I N -2.477 118.151 120.570 0.098 0.000 1.608 4 I HA 0.132 4.302 4.170 0.000 0.000 0.314 4 I C -1.499 174.644 176.117 0.042 0.000 3.122 4 I CA -0.505 60.856 61.300 0.101 0.000 1.033 4 I CB 0.062 38.138 38.000 0.125 0.000 2.491 4 I HN 0.515 nan 8.210 nan 0.000 0.690 5 L N 4.735 125.950 121.223 -0.014 0.000 2.286 5 L HA 1.105 5.445 4.340 0.000 0.000 0.265 5 L C 0.384 176.968 176.870 -0.477 0.000 1.012 5 L CA -0.320 54.367 54.840 -0.255 0.000 0.818 5 L CB 1.860 43.728 42.059 -0.319 0.000 1.337 5 L HN 0.928 nan 8.230 nan 0.000 0.438 6 G N -0.325 108.006 108.800 -0.783 0.000 2.387 6 G HA2 0.460 4.420 3.960 0.000 0.000 0.294 6 G HA3 0.460 4.420 3.960 0.000 0.000 0.294 6 G C -1.667 172.991 174.900 -0.403 0.000 1.509 6 G CA -0.488 44.234 45.100 -0.630 0.000 0.806 6 G HN 0.556 nan 8.290 nan 0.000 0.546 7 V N -1.256 118.587 119.914 -0.119 0.000 2.427 7 V HA 0.763 4.883 4.120 0.000 0.000 0.286 7 V C 0.447 176.535 176.094 -0.010 0.000 1.034 7 V CA -1.178 61.104 62.300 -0.030 0.000 0.893 7 V CB 1.370 33.251 31.823 0.097 0.000 0.982 7 V HN 0.964 nan 8.190 nan 0.000 0.452 8 K N 3.265 123.648 120.400 -0.029 0.000 2.416 8 K HA 0.292 4.612 4.320 0.000 0.000 0.283 8 K C 0.437 177.035 176.600 -0.003 0.000 1.037 8 K CA 0.323 56.597 56.287 -0.022 0.000 0.995 8 K CB 1.538 34.019 32.500 -0.032 0.000 0.938 8 K HN 0.796 nan 8.250 nan 0.000 0.475 9 V N 2.731 122.646 119.914 0.001 0.000 3.263 9 V HA 0.388 4.508 4.120 0.000 0.000 0.248 9 V C 0.492 176.584 176.094 -0.002 0.000 1.145 9 V CA 1.506 63.810 62.300 0.007 0.000 1.107 9 V CB -0.067 31.766 31.823 0.017 0.000 0.797 9 V HN 1.091 nan 8.190 nan 0.000 0.467 10 G N 0.522 109.316 108.800 -0.010 0.000 2.356 10 G HA2 0.355 4.315 3.960 0.000 0.000 0.288 10 G HA3 0.355 4.315 3.960 0.000 0.000 0.288 10 G C -1.081 173.806 174.900 -0.022 0.000 1.302 10 G CA -0.304 44.787 45.100 -0.015 0.000 0.887 10 G HN 1.070 nan 8.290 nan 0.000 0.521 11 M N -1.162 118.422 119.600 -0.026 0.000 2.578 11 M HA 0.889 5.369 4.480 0.000 0.000 0.276 11 M C -0.326 175.951 176.300 -0.039 0.000 1.245 11 M CA -0.263 55.017 55.300 -0.033 0.000 0.871 11 M CB 2.140 34.720 32.600 -0.034 0.000 1.722 11 M HN 1.706 nan 8.290 nan 0.000 0.473 12 T N -1.297 113.227 114.554 -0.051 0.000 2.637 12 T HA 0.736 5.086 4.350 0.000 0.000 0.303 12 T C -1.312 173.336 174.700 -0.088 0.000 1.288 12 T CA -1.166 60.894 62.100 -0.066 0.000 1.040 12 T CB 1.664 70.488 68.868 -0.073 0.000 1.644 12 T HN 1.147 nan 8.240 nan 0.000 0.480 13 R N 0.133 120.555 120.500 -0.130 0.000 2.854 13 R HA 0.920 5.260 4.340 0.000 0.000 0.271 13 R C -0.530 175.589 176.300 -0.302 0.000 0.994 13 R CA -1.161 54.835 56.100 -0.173 0.000 0.945 13 R CB 1.704 31.915 30.300 -0.150 0.000 1.194 13 R HN 0.979 nan 8.270 nan 0.000 0.476 14 I N -2.493 117.883 120.570 -0.323 0.000 3.174 14 I HA 0.607 4.777 4.170 0.000 0.000 0.313 14 I C -1.484 174.398 176.117 -0.393 0.000 1.155 14 I CA -1.478 59.566 61.300 -0.427 0.000 0.977 14 I CB 2.230 40.117 38.000 -0.187 0.000 1.248 14 I HN 0.410 nan 8.210 nan 0.000 0.453 15 F N 1.688 121.637 119.950 -0.001 0.000 2.427 15 F HA 0.635 5.162 4.527 0.000 0.000 0.346 15 F C 0.226 176.025 175.800 -0.001 0.000 1.120 15 F CA -0.591 57.408 58.000 -0.001 0.000 1.033 15 F CB 1.299 40.298 39.000 -0.001 0.000 1.126 15 F HN 0.307 nan 8.300 nan 0.000 0.462 16 R N 2.256 122.870 120.500 0.191 0.000 2.435 16 R HA 0.240 4.580 4.340 0.000 0.000 0.308 16 R C -0.295 176.052 176.300 0.078 0.000 0.975 16 R CA -0.142 56.019 56.100 0.102 0.000 0.867 16 R CB 1.097 31.433 30.300 0.061 0.000 1.171 16 R HN 0.843 nan 8.270 nan 0.000 0.470 17 D N 1.621 122.056 120.400 0.060 0.000 3.671 17 D HA -0.238 4.402 4.640 0.000 0.000 0.204 17 D C -0.016 176.296 176.300 0.020 0.000 1.267 17 D CA 2.275 56.295 54.000 0.033 0.000 2.305 17 D CB -0.602 40.213 40.800 0.026 0.000 1.237 17 D HN 0.715 nan 8.370 nan 0.000 0.443 18 D N -1.249 119.167 120.400 0.028 0.000 3.982 18 D HA 0.018 4.658 4.640 0.000 0.000 0.231 18 D C -0.779 175.523 176.300 0.004 0.000 0.891 18 D CA 0.251 54.242 54.000 -0.016 0.000 0.755 18 D CB -0.050 40.726 40.800 -0.041 0.000 1.742 18 D HN 0.617 nan 8.370 nan 0.000 0.300 19 R N 0.208 120.751 120.500 0.073 0.000 2.502 19 R HA 0.818 5.158 4.340 0.000 0.000 0.300 19 R C -0.197 176.212 176.300 0.182 0.000 0.984 19 R CA -0.784 55.371 56.100 0.092 0.000 0.882 19 R CB 1.549 31.882 30.300 0.055 0.000 1.180 19 R HN -0.088 nan 8.270 nan 0.000 0.444 20 A N 3.192 126.170 122.820 0.263 0.000 2.546 20 A HA 0.349 4.669 4.320 0.000 0.000 0.243 20 A C 0.497 178.140 177.584 0.099 0.000 1.063 20 A CA -0.199 52.006 52.037 0.280 0.000 0.757 20 A CB 0.107 19.286 19.000 0.299 0.000 0.991 20 A HN 0.765 nan 8.150 nan 0.000 0.503 21 V N 1.180 121.112 119.914 0.030 0.000 2.540 21 V HA 0.744 4.864 4.120 0.000 0.000 0.302 21 V C -2.712 173.359 176.094 -0.038 0.000 1.035 21 V CA -2.515 59.785 62.300 -0.001 0.000 0.873 21 V CB 1.887 33.710 31.823 0.001 0.000 0.992 21 V HN 0.759 nan 8.190 nan 0.000 0.428 22 P HA 0.347 nan 4.420 nan 0.000 0.282 22 P C -0.557 176.716 177.300 -0.045 0.000 1.262 22 P CA -0.004 63.071 63.100 -0.040 0.000 0.773 22 P CB 1.495 33.179 31.700 -0.027 0.000 0.879 23 V N 0.270 120.151 119.914 -0.054 0.000 2.531 23 V HA 0.568 4.688 4.120 0.000 0.000 0.301 23 V C -0.088 175.978 176.094 -0.047 0.000 1.034 23 V CA -0.631 61.638 62.300 -0.051 0.000 0.865 23 V CB 1.479 33.269 31.823 -0.056 0.000 0.995 23 V HN 0.512 nan 8.190 nan 0.000 0.424 24 T N 4.044 118.571 114.554 -0.044 0.000 2.767 24 T HA 0.584 4.934 4.350 0.000 0.000 0.288 24 T C -0.342 174.336 174.700 -0.037 0.000 0.963 24 T CA -0.195 61.881 62.100 -0.040 0.000 1.019 24 T CB 0.968 69.811 68.868 -0.042 0.000 0.923 24 T HN 0.767 nan 8.240 nan 0.000 0.468 25 V N 7.370 127.267 119.914 -0.028 0.000 2.461 25 V HA 0.421 4.541 4.120 0.000 0.000 0.275 25 V C 0.132 176.220 176.094 -0.011 0.000 1.047 25 V CA -0.666 61.623 62.300 -0.018 0.000 0.955 25 V CB 0.671 32.486 31.823 -0.013 0.000 0.988 25 V HN 0.715 nan 8.190 nan 0.000 0.471 26 I N 5.048 125.615 120.570 -0.004 0.000 2.910 26 I HA 0.545 4.715 4.170 0.000 0.000 0.310 26 I C -0.511 175.628 176.117 0.037 0.000 1.043 26 I CA -1.159 60.143 61.300 0.003 0.000 1.053 26 I CB 1.908 39.899 38.000 -0.014 0.000 1.242 26 I HN 0.441 nan 8.210 nan 0.000 0.452 27 L N 2.980 124.239 121.223 0.061 0.000 2.388 27 L HA 0.652 4.992 4.340 0.000 0.000 0.267 27 L C -0.024 176.962 176.870 0.194 0.000 0.995 27 L CA -0.172 54.742 54.840 0.123 0.000 0.864 27 L CB 1.139 43.288 42.059 0.149 0.000 1.216 27 L HN 0.677 nan 8.230 nan 0.000 0.430 28 A N 4.382 127.314 122.820 0.187 0.000 3.258 28 A HA 0.610 4.930 4.320 0.000 0.000 0.275 28 A C 0.932 178.693 177.584 0.296 0.000 1.452 28 A CA 0.015 52.196 52.037 0.239 0.000 1.120 28 A CB -1.100 18.006 19.000 0.176 0.000 1.107 28 A HN 0.839 nan 8.150 nan 0.000 0.651 29 G N 1.168 110.193 108.800 0.375 0.000 2.765 29 G HA2 0.253 4.213 3.960 0.000 0.000 0.230 29 G HA3 0.253 4.213 3.960 0.000 0.000 0.230 29 G C -2.405 172.564 174.900 0.113 0.000 1.238 29 G CA -0.491 44.691 45.100 0.137 0.000 0.854 29 G HN 0.372 nan 8.290 nan 0.000 0.579 30 P HA 0.006 nan 4.420 nan 0.000 0.264 30 P C -0.169 177.161 177.300 0.051 0.000 1.173 30 P CA 0.225 63.343 63.100 0.030 0.000 0.761 30 P CB 0.416 32.111 31.700 -0.009 0.000 0.794 31 C N 6.243 125.594 119.300 0.084 0.000 2.357 31 C HA 0.271 4.731 4.460 0.000 0.000 0.300 31 C C -2.205 172.818 174.990 0.055 0.000 1.074 31 C CA -1.624 57.459 59.018 0.108 0.000 1.566 31 C CB 0.086 27.920 27.740 0.156 0.000 1.791 31 C HN 0.501 nan 8.230 nan 0.000 0.415 32 P HA -0.015 nan 4.420 nan 0.000 0.259 32 P C 0.250 177.548 177.300 -0.003 0.000 1.211 32 P CA 0.652 63.763 63.100 0.018 0.000 0.810 32 P CB 0.306 32.015 31.700 0.014 0.000 0.815 33 V N 5.712 125.610 119.914 -0.027 0.000 2.655 33 V HA 0.150 4.270 4.120 0.000 0.000 0.300 33 V C 0.620 176.593 176.094 -0.202 0.000 1.044 33 V CA 0.378 62.614 62.300 -0.107 0.000 1.095 33 V CB 0.722 32.467 31.823 -0.130 0.000 0.952 33 V HN 0.394 nan 8.190 nan 0.000 0.485 34 V N 3.028 122.740 119.914 -0.338 0.000 2.864 34 V HA 0.628 4.748 4.120 0.000 0.000 0.378 34 V C -0.498 175.111 176.094 -0.809 0.000 1.346 34 V CA 0.164 62.121 62.300 -0.572 0.000 1.328 34 V CB -0.707 30.975 31.823 -0.235 0.000 1.361 34 V HN 1.208 nan 8.190 nan 0.000 0.641 35 Q N 0.544 119.811 119.800 -0.889 0.000 2.993 35 Q HA 0.328 4.668 4.340 0.000 0.000 0.225 35 Q C -1.873 173.886 176.000 -0.401 0.000 0.998 35 Q CA -0.575 54.830 55.803 -0.664 0.000 0.912 35 Q CB 1.212 29.702 28.738 -0.412 0.000 2.199 35 Q HN 0.718 nan 8.270 nan 0.000 0.560 36 R N 1.726 122.049 120.500 -0.294 0.000 2.575 36 R HA 0.494 4.834 4.340 0.000 0.000 0.293 36 R C -0.735 175.428 176.300 -0.228 0.000 0.983 36 R CA -0.939 55.026 56.100 -0.225 0.000 0.887 36 R CB 1.457 31.656 30.300 -0.169 0.000 1.184 36 R HN 0.313 nan 8.270 nan 0.000 0.445 37 R N 2.076 122.398 120.500 -0.297 0.000 3.956 37 R HA 0.092 4.432 4.340 0.000 0.000 0.237 37 R C -0.162 175.853 176.300 -0.474 0.000 1.552 37 R CA -0.197 55.622 56.100 -0.468 0.000 1.529 37 R CB 0.068 29.875 30.300 -0.821 0.000 1.376 37 R HN 0.711 nan 8.270 nan 0.000 0.733 38 T N -1.567 112.828 114.554 -0.264 0.000 2.940 38 T HA 0.119 4.469 4.350 0.000 0.000 0.309 38 T C -1.961 172.646 174.700 -0.156 0.000 1.056 38 T CA -1.329 60.666 62.100 -0.176 0.000 1.137 38 T CB 0.937 69.744 68.868 -0.101 0.000 0.976 38 T HN 0.044 nan 8.240 nan 0.000 0.547 39 P HA -0.022 nan 4.420 nan 0.000 0.314 39 P C 0.675 177.963 177.300 -0.021 0.000 1.521 39 P CA 0.613 63.690 63.100 -0.039 0.000 0.754 39 P CB -0.254 31.439 31.700 -0.011 0.000 1.692 40 E N -2.019 118.160 120.200 -0.035 0.000 3.706 40 E HA 0.057 4.407 4.350 0.000 0.000 0.266 40 E C 1.193 177.782 176.600 -0.018 0.000 1.251 40 E CA -0.136 56.254 56.400 -0.016 0.000 1.870 40 E CB -0.365 29.327 29.700 -0.014 0.000 1.842 40 E HN -0.023 nan 8.360 nan 0.000 0.862 41 K N 1.002 121.381 120.400 -0.036 0.000 2.009 41 K HA -0.085 4.235 4.320 0.000 0.000 0.210 41 K C 1.331 177.910 176.600 -0.034 0.000 1.049 41 K CA 2.202 58.471 56.287 -0.032 0.000 0.929 41 K CB -0.003 32.470 32.500 -0.045 0.000 0.714 41 K HN 0.201 nan 8.250 nan 0.000 0.440 42 D N -1.861 118.487 120.400 -0.086 0.000 2.479 42 D HA 0.065 4.705 4.640 0.000 0.000 0.221 42 D C 0.286 176.605 176.300 0.031 0.000 1.104 42 D CA 0.514 54.476 54.000 -0.062 0.000 0.849 42 D CB 1.069 41.718 40.800 -0.252 0.000 1.072 42 D HN 0.311 nan 8.370 nan 0.000 0.502 43 G N 1.932 110.712 108.800 -0.033 0.000 2.370 43 G HA2 -0.302 3.658 3.960 0.000 0.000 0.295 43 G HA3 -0.302 3.658 3.960 0.000 0.000 0.295 43 G C 0.238 175.268 174.900 0.216 0.000 1.045 43 G CA 1.114 46.254 45.100 0.065 0.000 1.199 43 G HN 0.533 nan 8.290 nan 0.000 0.513 44 Y N -4.011 116.288 120.300 -0.001 0.000 2.849 44 Y HA 0.272 4.822 4.550 0.000 0.000 0.336 44 Y C 0.455 176.356 175.900 0.002 0.000 0.888 44 Y CA 0.527 58.628 58.100 0.001 0.000 0.885 44 Y CB -0.406 38.055 38.460 0.001 0.000 1.387 44 Y HN 1.256 nan 8.280 nan 0.000 0.535 45 T N 1.500 115.906 114.554 -0.246 0.000 0.571 45 T HA 0.403 4.753 4.350 0.000 0.000 0.771 45 T C -0.643 174.032 174.700 -0.041 0.000 0.992 45 T CA 0.646 62.661 62.100 -0.141 0.000 4.060 45 T CB -1.293 67.580 68.868 0.007 0.000 2.294 45 T HN 1.886 nan 8.240 nan 0.000 0.396 46 A N 2.942 125.692 122.820 -0.118 0.000 2.586 46 A HA 0.634 4.954 4.320 0.000 0.000 0.298 46 A C -1.052 176.479 177.584 -0.088 0.000 1.013 46 A CA -0.623 51.416 52.037 0.002 0.000 0.707 46 A CB 1.060 20.172 19.000 0.188 0.000 1.276 46 A HN 1.120 nan 8.150 nan 0.000 0.414 47 V N 1.410 121.286 119.914 -0.064 0.000 2.612 47 V HA 0.631 4.751 4.120 0.000 0.000 0.301 47 V C 0.456 176.503 176.094 -0.079 0.000 1.046 47 V CA -0.224 61.990 62.300 -0.143 0.000 0.946 47 V CB 1.744 33.415 31.823 -0.254 0.000 1.003 47 V HN 0.908 nan 8.190 nan 0.000 0.459 48 Q N 3.260 122.983 119.800 -0.128 0.000 2.721 48 Q HA 0.422 4.762 4.340 0.000 0.000 0.257 48 Q C -1.418 174.534 176.000 -0.080 0.000 1.070 48 Q CA -0.708 55.042 55.803 -0.089 0.000 0.910 48 Q CB 0.562 29.227 28.738 -0.123 0.000 1.163 48 Q HN 0.617 nan 8.270 nan 0.000 0.501 49 L N 1.215 122.426 121.223 -0.020 0.000 2.461 49 L HA 0.452 4.792 4.340 0.000 0.000 0.272 49 L C 0.948 177.844 176.870 0.042 0.000 1.197 49 L CA 0.486 55.335 54.840 0.015 0.000 0.836 49 L CB 0.524 42.628 42.059 0.074 0.000 1.105 49 L HN 0.450 nan 8.230 nan 0.000 0.477 50 G N 0.829 109.662 108.800 0.055 0.000 2.471 50 G HA2 0.657 4.617 3.960 0.000 0.000 0.332 50 G HA3 0.657 4.617 3.960 0.000 0.000 0.332 50 G C -1.749 173.257 174.900 0.177 0.000 1.176 50 G CA -0.260 44.889 45.100 0.083 0.000 0.949 50 G HN 0.414 nan 8.290 nan 0.000 0.488 51 F N 0.650 120.602 119.950 0.004 0.000 2.619 51 F HA 0.631 5.158 4.527 0.000 0.000 0.308 51 F C -1.002 174.803 175.800 0.009 0.000 1.097 51 F CA -0.974 57.032 58.000 0.010 0.000 0.953 51 F CB 1.720 40.729 39.000 0.014 0.000 1.287 51 F HN 0.653 nan 8.300 nan 0.000 0.446 52 L N 4.688 125.322 121.223 -0.982 0.000 2.344 52 L HA -0.108 4.232 4.340 0.000 0.000 0.542 52 L C -2.177 174.532 176.870 -0.267 0.000 1.001 52 L CA -0.200 54.245 54.840 -0.658 0.000 1.242 52 L CB -1.146 40.764 42.059 -0.248 0.000 1.749 52 L HN 0.592 nan 8.230 nan 0.000 0.902 53 P HA -0.117 nan 4.420 nan 0.000 0.287 53 P C -0.325 176.932 177.300 -0.072 0.000 1.744 53 P CA 0.696 63.721 63.100 -0.127 0.000 1.448 53 P CB 0.077 31.709 31.700 -0.112 0.000 0.907 54 Q N 0.061 119.831 119.800 -0.050 0.000 2.587 54 Q HA -0.218 4.122 4.340 0.000 0.000 0.326 54 Q C -0.369 175.619 176.000 -0.020 0.000 1.344 54 Q CA 0.777 56.562 55.803 -0.029 0.000 1.051 54 Q CB -0.475 28.250 28.738 -0.023 0.000 1.318 54 Q HN 0.477 nan 8.270 nan 0.000 0.481 55 N N 0.321 119.014 118.700 -0.010 0.000 4.036 55 N HA 0.115 4.855 4.740 0.000 0.000 0.178 55 N C -2.857 172.652 175.510 -0.000 0.000 1.378 55 N CA -0.873 52.176 53.050 -0.003 0.000 0.851 55 N CB 0.886 39.374 38.487 0.001 0.000 1.714 55 N HN 0.374 nan 8.380 nan 0.000 0.771 56 P HA -0.114 nan 4.420 nan 0.000 0.169 56 P C -0.465 176.836 177.300 0.003 0.000 0.959 56 P CA 0.716 63.816 63.100 0.001 0.000 1.293 56 P CB -0.353 31.347 31.700 0.001 0.000 1.566 57 K N 1.361 121.763 120.400 0.003 0.000 3.333 57 K HA -0.263 4.057 4.320 0.000 0.000 0.267 57 K C 0.417 177.022 176.600 0.007 0.000 0.863 57 K CA 0.584 56.875 56.287 0.006 0.000 0.646 57 K CB -0.688 31.816 32.500 0.005 0.000 1.499 57 K HN 0.495 nan 8.250 nan 0.000 0.461 58 R N 0.052 120.556 120.500 0.007 0.000 2.423 58 R HA 0.041 4.381 4.340 0.000 0.000 0.248 58 R C 1.544 177.850 176.300 0.011 0.000 1.019 58 R CA -0.186 55.919 56.100 0.008 0.000 1.119 58 R CB 0.156 30.461 30.300 0.009 0.000 1.176 58 R HN 0.168 nan 8.270 nan 0.000 0.526 59 V N 1.558 121.479 119.914 0.011 0.000 3.254 59 V HA -0.097 4.023 4.120 0.000 0.000 0.163 59 V C 0.361 176.464 176.094 0.014 0.000 0.803 59 V CA 1.465 63.773 62.300 0.014 0.000 1.254 59 V CB 0.214 32.046 31.823 0.015 0.000 0.935 59 V HN 0.820 nan 8.190 nan 0.000 0.363 60 N N -2.494 116.215 118.700 0.015 0.000 3.178 60 N HA -0.074 4.666 4.740 0.000 0.000 0.267 60 N C 0.586 176.106 175.510 0.017 0.000 1.187 60 N CA 0.307 53.365 53.050 0.014 0.000 0.684 60 N CB -0.572 37.923 38.487 0.013 0.000 1.690 60 N HN 0.606 nan 8.380 nan 0.000 0.281 61 R N 0.622 121.132 120.500 0.016 0.000 2.248 61 R HA -0.146 4.194 4.340 0.000 0.000 0.236 61 R C -1.182 175.132 176.300 0.023 0.000 1.111 61 R CA 2.571 58.681 56.100 0.017 0.000 0.894 61 R CB -1.689 28.620 30.300 0.016 0.000 0.905 61 R HN 0.738 nan 8.270 nan 0.000 0.426 62 P HA 0.052 nan 4.420 nan 0.000 0.262 62 P C 0.112 177.432 177.300 0.034 0.000 1.620 62 P CA 0.214 63.332 63.100 0.031 0.000 1.089 62 P CB 0.911 32.627 31.700 0.028 0.000 1.601 63 L N 3.203 124.449 121.223 0.039 0.000 2.162 63 L HA 0.090 4.430 4.340 0.000 0.000 0.205 63 L C 1.108 178.012 176.870 0.057 0.000 1.086 63 L CA 0.555 55.419 54.840 0.040 0.000 0.778 63 L CB -0.241 41.840 42.059 0.036 0.000 0.928 63 L HN 0.286 nan 8.230 nan 0.000 0.446 64 K N 0.581 121.028 120.400 0.077 0.000 4.040 64 K HA -0.199 4.121 4.320 0.000 0.000 0.279 64 K C 0.583 177.262 176.600 0.131 0.000 0.890 64 K CA 0.322 56.679 56.287 0.117 0.000 0.782 64 K CB -1.476 31.069 32.500 0.076 0.000 1.613 64 K HN 0.599 nan 8.250 nan 0.000 0.440 65 G N 0.355 109.234 108.800 0.132 0.000 3.088 65 G HA2 -0.097 3.863 3.960 0.000 0.000 0.217 65 G HA3 -0.097 3.863 3.960 0.000 0.000 0.217 65 G C 0.718 175.724 174.900 0.177 0.000 1.159 65 G CA 0.443 45.614 45.100 0.119 0.000 0.760 65 G HN 0.827 nan 8.290 nan 0.000 0.550 66 H N -1.010 118.115 119.070 0.091 0.000 2.501 66 H HA -0.065 4.491 4.556 0.000 0.000 0.296 66 H C -0.178 175.225 175.328 0.126 0.000 1.115 66 H CA 0.542 56.652 56.048 0.103 0.000 1.242 66 H CB -0.056 29.792 29.762 0.144 0.000 1.363 66 H HN 0.271 nan 8.280 nan 0.000 0.537 67 F N -1.654 118.382 119.950 0.144 0.000 2.522 67 F HA 0.421 4.948 4.527 0.000 0.000 0.324 67 F C 1.056 176.879 175.800 0.039 0.000 1.077 67 F CA -0.229 57.812 58.000 0.068 0.000 0.944 67 F CB 1.255 40.249 39.000 -0.009 0.000 1.175 67 F HN 0.032 nan 8.300 nan 0.000 0.468 68 A N 3.310 126.165 122.820 0.057 0.000 1.870 68 A HA -0.269 4.051 4.320 0.000 0.000 0.219 68 A C 1.885 179.524 177.584 0.091 0.000 1.224 68 A CA 2.099 54.162 52.037 0.044 0.000 0.650 68 A CB -0.741 18.262 19.000 0.005 0.000 0.836 68 A HN 0.816 nan 8.150 nan 0.000 0.454 69 K N 0.259 120.741 120.400 0.136 0.000 2.640 69 K HA 0.056 4.376 4.320 0.000 0.000 0.193 69 K C 1.755 178.403 176.600 0.081 0.000 1.036 69 K CA 0.390 56.734 56.287 0.096 0.000 0.962 69 K CB -0.410 32.147 32.500 0.095 0.000 0.791 69 K HN 0.537 nan 8.250 nan 0.000 0.491 70 A N 1.804 124.685 122.820 0.102 0.000 1.958 70 A HA -0.132 4.188 4.320 0.000 0.000 0.221 70 A C 1.446 179.056 177.584 0.044 0.000 1.178 70 A CA 1.240 53.324 52.037 0.078 0.000 0.642 70 A CB -1.193 17.859 19.000 0.087 0.000 0.816 70 A HN 0.441 nan 8.150 nan 0.000 0.453 71 G N -0.502 108.320 108.800 0.036 0.000 2.761 71 G HA2 0.072 4.032 3.960 0.000 0.000 0.344 71 G HA3 0.072 4.032 3.960 0.000 0.000 0.344 71 G C 0.323 175.228 174.900 0.009 0.000 0.127 71 G CA 0.211 45.322 45.100 0.018 0.000 1.225 71 G HN 1.434 nan 8.290 nan 0.000 0.515 72 V N 1.169 121.087 119.914 0.008 0.000 5.674 72 V HA -0.261 3.859 4.120 0.000 0.000 0.156 72 V C 1.246 177.341 176.094 0.001 0.000 0.726 72 V CA 1.531 63.833 62.300 0.003 0.000 0.518 72 V CB -1.671 30.149 31.823 -0.005 0.000 0.181 72 V HN 1.277 nan 8.190 nan 0.000 0.381 73 E N 3.819 124.025 120.200 0.010 0.000 3.593 73 E HA -0.142 4.208 4.350 0.000 0.000 0.311 73 E C -1.351 175.250 176.600 0.001 0.000 0.834 73 E CA 0.244 56.651 56.400 0.011 0.000 1.014 73 E CB 0.395 30.106 29.700 0.018 0.000 1.006 73 E HN 0.619 nan 8.360 nan 0.000 0.521 74 P HA -0.023 nan 4.420 nan 0.000 0.278 74 P C 0.266 177.574 177.300 0.014 0.000 1.238 74 P CA -0.328 62.767 63.100 -0.008 0.000 0.794 74 P CB 1.204 32.901 31.700 -0.005 0.000 0.955 75 V N 4.260 124.179 119.914 0.009 0.000 2.270 75 V HA -0.141 3.979 4.120 0.000 0.000 0.218 75 V C 1.440 177.574 176.094 0.067 0.000 0.997 75 V CA 1.116 63.435 62.300 0.031 0.000 1.019 75 V CB -1.238 30.602 31.823 0.027 0.000 0.657 75 V HN 0.582 nan 8.190 nan 0.000 0.470 76 R N 0.873 121.441 120.500 0.113 0.000 3.501 76 R HA -0.012 4.328 4.340 0.000 0.000 0.332 76 R C 0.253 176.650 176.300 0.160 0.000 0.776 76 R CA 0.092 56.287 56.100 0.158 0.000 1.007 76 R CB -1.360 29.103 30.300 0.271 0.000 0.929 76 R HN 0.331 nan 8.270 nan 0.000 0.372 77 I N 2.232 122.857 120.570 0.091 0.000 3.647 77 I HA -0.337 3.833 4.170 0.000 0.000 0.222 77 I C 0.631 176.797 176.117 0.082 0.000 1.383 77 I CA 0.807 62.148 61.300 0.069 0.000 1.046 77 I CB -0.197 37.827 38.000 0.041 0.000 1.532 77 I HN 0.414 nan 8.210 nan 0.000 0.843 78 L N -0.007 121.246 121.223 0.050 0.000 2.317 78 L HA 0.795 5.135 4.340 0.000 0.000 0.281 78 L C -0.538 176.347 176.870 0.025 0.000 1.024 78 L CA -0.784 54.081 54.840 0.042 0.000 0.810 78 L CB 1.504 43.572 42.059 0.015 0.000 1.240 78 L HN 0.339 nan 8.230 nan 0.000 0.427 79 R N 0.975 121.491 120.500 0.026 0.000 2.628 79 R HA 0.443 4.783 4.340 0.000 0.000 0.288 79 R C -0.761 175.556 176.300 0.029 0.000 0.980 79 R CA -0.637 55.474 56.100 0.019 0.000 0.891 79 R CB 1.908 32.212 30.300 0.007 0.000 1.188 79 R HN 0.690 nan 8.270 nan 0.000 0.450 80 E N 2.022 122.244 120.200 0.037 0.000 2.410 80 E HA 0.136 4.486 4.350 0.000 0.000 0.255 80 E C 0.265 176.913 176.600 0.081 0.000 1.194 80 E CA 0.065 56.500 56.400 0.058 0.000 0.955 80 E CB 0.593 30.347 29.700 0.089 0.000 0.988 80 E HN 0.311 nan 8.360 nan 0.000 0.461 81 I N 2.051 122.693 120.570 0.120 0.000 3.376 81 I HA 0.115 4.285 4.170 0.000 0.000 0.326 81 I C 0.378 176.608 176.117 0.189 0.000 1.538 81 I CA -0.038 61.361 61.300 0.164 0.000 0.989 81 I CB -0.580 37.586 38.000 0.276 0.000 1.413 81 I HN 0.522 nan 8.210 nan 0.000 0.547 82 R N 1.811 122.409 120.500 0.163 0.000 3.419 82 R HA -0.232 4.108 4.340 0.000 0.000 0.624 82 R C -0.253 176.161 176.300 0.190 0.000 0.241 82 R CA 1.272 57.482 56.100 0.183 0.000 1.920 82 R CB -0.836 29.542 30.300 0.129 0.000 0.844 82 R HN 0.343 nan 8.270 nan 0.000 0.630 83 D N 1.414 121.917 120.400 0.171 0.000 2.554 83 D HA 0.101 4.741 4.640 0.000 0.000 0.251 83 D C 0.292 176.739 176.300 0.245 0.000 1.213 83 D CA 1.196 55.290 54.000 0.157 0.000 0.900 83 D CB -0.577 40.295 40.800 0.120 0.000 1.135 83 D HN 0.393 nan 8.370 nan 0.000 0.522 84 F N 2.262 122.219 119.950 0.011 0.000 3.798 84 F HA 0.010 4.537 4.527 0.000 0.000 0.386 84 F C -1.809 173.983 175.800 -0.014 0.000 0.924 84 F CA -0.868 57.131 58.000 -0.001 0.000 1.658 84 F CB 0.313 39.313 39.000 0.001 0.000 2.209 84 F HN 0.040 nan 8.300 nan 0.000 0.861 85 N N 7.020 125.659 118.700 -0.102 0.000 2.437 85 N HA 0.569 5.309 4.740 0.000 0.000 0.259 85 N C -2.694 172.657 175.510 -0.265 0.000 0.983 85 N CA -1.100 51.786 53.050 -0.272 0.000 0.937 85 N CB 1.863 40.277 38.487 -0.121 0.000 1.122 85 N HN 0.467 nan 8.380 nan 0.000 0.499 86 P HA 0.364 nan 4.420 nan 0.000 0.293 86 P C -1.046 176.171 177.300 -0.139 0.000 1.305 86 P CA -0.485 62.474 63.100 -0.235 0.000 0.874 86 P CB 1.165 32.642 31.700 -0.371 0.000 1.288 87 E N -0.048 120.113 120.200 -0.064 0.000 2.222 87 E HA 0.296 4.646 4.350 0.000 0.000 0.312 87 E C 0.681 177.256 176.600 -0.042 0.000 1.263 87 E CA -0.705 55.672 56.400 -0.039 0.000 1.356 87 E CB -1.237 28.454 29.700 -0.014 0.000 1.180 87 E HN 0.542 nan 8.360 nan 0.000 0.494 88 G N 2.434 111.193 108.800 -0.068 0.000 2.164 88 G HA2 -0.073 3.887 3.960 0.000 0.000 0.259 88 G HA3 -0.073 3.887 3.960 0.000 0.000 0.259 88 G C -0.295 174.609 174.900 0.007 0.000 0.894 88 G CA 0.326 45.395 45.100 -0.052 0.000 0.961 88 G HN 0.640 nan 8.290 nan 0.000 0.369 89 D N 0.387 120.790 120.400 0.004 0.000 3.441 89 D HA 0.118 4.758 4.640 0.000 0.000 0.131 89 D C -0.082 176.228 176.300 0.017 0.000 0.934 89 D CA 0.447 54.464 54.000 0.027 0.000 1.949 89 D CB -0.849 39.967 40.800 0.026 0.000 0.635 89 D HN 0.670 nan 8.370 nan 0.000 0.885 90 T N -0.417 114.146 114.554 0.015 0.000 1.377 90 T HA -0.110 4.240 4.350 0.000 0.000 0.677 90 T C 0.049 174.763 174.700 0.023 0.000 0.963 90 T CA 0.375 62.487 62.100 0.020 0.000 3.590 90 T CB -0.548 68.331 68.868 0.018 0.000 2.055 90 T HN 0.194 nan 8.240 nan 0.000 0.401 91 V N 4.493 124.430 119.914 0.038 0.000 2.743 91 V HA 0.867 4.987 4.120 0.000 0.000 0.301 91 V C 1.004 177.128 176.094 0.050 0.000 1.057 91 V CA 0.304 62.636 62.300 0.055 0.000 1.006 91 V CB 2.068 33.960 31.823 0.115 0.000 1.024 91 V HN 1.172 nan 8.190 nan 0.000 0.473 92 T N -0.583 113.985 114.554 0.023 0.000 2.787 92 T HA 0.404 4.754 4.350 0.000 0.000 0.297 92 T C 0.747 175.446 174.700 -0.002 0.000 1.221 92 T CA -0.278 61.838 62.100 0.027 0.000 1.006 92 T CB 1.226 70.112 68.868 0.029 0.000 1.328 92 T HN 0.089 nan 8.240 nan 0.000 0.509 93 V N 1.425 121.367 119.914 0.046 0.000 2.313 93 V HA -0.242 3.878 4.120 0.000 0.000 0.253 93 V C 2.568 178.683 176.094 0.035 0.000 1.070 93 V CA 2.524 64.871 62.300 0.078 0.000 1.057 93 V CB -1.191 30.690 31.823 0.097 0.000 0.653 93 V HN 0.972 nan 8.190 nan 0.000 0.450 94 E N -0.435 119.773 120.200 0.014 0.000 2.444 94 E HA -0.235 4.115 4.350 0.000 0.000 0.204 94 E C 1.857 178.431 176.600 -0.043 0.000 1.049 94 E CA 1.004 57.406 56.400 0.004 0.000 0.872 94 E CB -0.309 29.395 29.700 0.006 0.000 0.791 94 E HN 0.528 nan 8.360 nan 0.000 0.548 95 I N 0.089 120.572 120.570 -0.146 0.000 2.617 95 I HA -0.111 4.059 4.170 0.000 0.000 0.256 95 I C 0.469 176.374 176.117 -0.354 0.000 1.167 95 I CA 0.750 61.868 61.300 -0.304 0.000 1.469 95 I CB -0.010 37.687 38.000 -0.505 0.000 1.098 95 I HN -0.085 nan 8.210 nan 0.000 0.436 96 F N 1.319 121.264 119.950 -0.009 0.000 2.436 96 F HA 0.442 4.969 4.527 0.000 0.000 0.340 96 F C 0.631 176.426 175.800 -0.009 0.000 1.113 96 F CA -1.116 56.872 58.000 -0.019 0.000 1.022 96 F CB 0.725 39.710 39.000 -0.025 0.000 1.128 96 F HN -0.293 nan 8.300 nan 0.000 0.466 97 K N 3.874 124.394 120.400 0.200 0.000 2.185 97 K HA 0.349 4.669 4.320 0.000 0.000 0.269 97 K C -2.605 174.041 176.600 0.077 0.000 0.987 97 K CA -1.912 54.438 56.287 0.106 0.000 0.865 97 K CB 1.567 34.109 32.500 0.071 0.000 1.090 97 K HN 0.190 nan 8.250 nan 0.000 0.450 98 P HA -0.114 nan 4.420 nan 0.000 0.247 98 P C 0.388 177.698 177.300 0.016 0.000 1.141 98 P CA 1.171 64.287 63.100 0.027 0.000 0.858 98 P CB -0.066 31.648 31.700 0.025 0.000 0.804 99 G N 2.047 110.848 108.800 0.001 0.000 2.234 99 G HA2 -0.133 3.827 3.960 0.000 0.000 0.153 99 G HA3 -0.133 3.827 3.960 0.000 0.000 0.153 99 G C -0.100 174.793 174.900 -0.012 0.000 1.013 99 G CA -0.562 44.535 45.100 -0.005 0.000 0.712 99 G HN 0.468 nan 8.290 nan 0.000 0.491 100 E N 0.700 120.888 120.200 -0.020 0.000 2.283 100 E HA 0.565 4.915 4.350 0.000 0.000 0.267 100 E C 0.104 176.654 176.600 -0.082 0.000 1.045 100 E CA -0.818 55.565 56.400 -0.029 0.000 0.884 100 E CB 0.872 30.580 29.700 0.014 0.000 1.106 100 E HN 0.078 nan 8.360 nan 0.000 0.408 101 R N 1.469 121.928 120.500 -0.069 0.000 2.234 101 R HA 0.268 4.608 4.340 0.000 0.000 0.324 101 R C -0.350 175.873 176.300 -0.129 0.000 1.054 101 R CA -0.358 55.691 56.100 -0.085 0.000 0.912 101 R CB 0.470 30.739 30.300 -0.052 0.000 1.030 101 R HN 0.382 nan 8.270 nan 0.000 0.455 102 V N -1.030 118.778 119.914 -0.178 0.000 2.962 102 V HA 0.552 4.672 4.120 0.000 0.000 0.313 102 V C -0.551 175.449 176.094 -0.158 0.000 1.099 102 V CA -1.178 60.985 62.300 -0.229 0.000 0.971 102 V CB 2.698 34.252 31.823 -0.448 0.000 1.028 102 V HN 0.468 nan 8.190 nan 0.000 0.430 103 D N 1.527 121.851 120.400 -0.126 0.000 2.268 103 D HA 0.756 5.396 4.640 0.000 0.000 0.249 103 D C -0.728 175.516 176.300 -0.094 0.000 1.008 103 D CA -0.197 53.750 54.000 -0.089 0.000 0.939 103 D CB 2.209 42.973 40.800 -0.059 0.000 1.170 103 D HN 0.608 nan 8.370 nan 0.000 0.468 104 V N 0.786 120.653 119.914 -0.077 0.000 2.668 104 V HA 0.352 4.472 4.120 0.000 0.000 0.304 104 V C -0.023 176.034 176.094 -0.061 0.000 1.071 104 V CA -0.735 61.520 62.300 -0.074 0.000 0.894 104 V CB 1.957 33.730 31.823 -0.083 0.000 1.008 104 V HN 0.491 nan 8.190 nan 0.000 0.425 105 T N 2.930 117.450 114.554 -0.056 0.000 2.929 105 T HA 0.869 5.219 4.350 0.000 0.000 0.284 105 T C 0.327 174.991 174.700 -0.059 0.000 1.014 105 T CA -0.070 61.998 62.100 -0.052 0.000 1.051 105 T CB 1.839 70.681 68.868 -0.044 0.000 1.028 105 T HN 1.191 nan 8.240 nan 0.000 0.485 106 G N 0.257 109.022 108.800 -0.058 0.000 2.559 106 G HA2 0.514 4.474 3.960 0.000 0.000 0.291 106 G HA3 0.514 4.474 3.960 0.000 0.000 0.291 106 G C -1.255 173.609 174.900 -0.060 0.000 1.424 106 G CA -0.724 44.340 45.100 -0.061 0.000 0.786 106 G HN 0.551 nan 8.290 nan 0.000 0.485 107 T N 1.725 116.244 114.554 -0.058 0.000 3.029 107 T HA 0.496 4.846 4.350 0.000 0.000 0.346 107 T C 0.814 175.475 174.700 -0.065 0.000 1.211 107 T CA -0.093 61.973 62.100 -0.057 0.000 1.009 107 T CB 0.297 69.138 68.868 -0.044 0.000 1.084 107 T HN 1.000 nan 8.240 nan 0.000 0.536 108 S N 3.530 119.179 115.700 -0.085 0.000 2.558 108 S HA 0.110 4.580 4.470 0.000 0.000 0.287 108 S C 0.302 174.840 174.600 -0.105 0.000 1.321 108 S CA -0.633 57.503 58.200 -0.106 0.000 1.048 108 S CB 0.269 63.377 63.200 -0.153 0.000 0.844 108 S HN 0.557 nan 8.310 nan 0.000 0.512 109 K N 1.471 121.815 120.400 -0.094 0.000 2.527 109 K HA 0.161 4.481 4.320 0.000 0.000 0.278 109 K C 0.754 177.289 176.600 -0.108 0.000 0.981 109 K CA 0.609 56.849 56.287 -0.078 0.000 1.009 109 K CB -0.015 32.449 32.500 -0.060 0.000 0.895 109 K HN 0.795 nan 8.250 nan 0.000 0.493 110 G N 2.111 110.864 108.800 -0.078 0.000 2.320 110 G HA2 0.140 4.100 3.960 0.000 0.000 0.300 110 G HA3 0.140 4.100 3.960 0.000 0.000 0.300 110 G C 0.159 175.001 174.900 -0.098 0.000 1.126 110 G CA -0.641 44.399 45.100 -0.099 0.000 0.896 110 G HN 0.601 nan 8.290 nan 0.000 0.436 111 R N 2.280 122.710 120.500 -0.118 0.000 2.388 111 R HA 0.299 4.639 4.340 0.000 0.000 0.247 111 R C 1.591 177.839 176.300 -0.088 0.000 0.931 111 R CA 0.277 56.352 56.100 -0.042 0.000 1.082 111 R CB 0.315 30.673 30.300 0.097 0.000 1.135 111 R HN 0.875 nan 8.270 nan 0.000 0.525 112 G N 2.005 110.671 108.800 -0.224 0.000 2.552 112 G HA2 -0.368 3.592 3.960 0.000 0.000 0.265 112 G HA3 -0.368 3.592 3.960 0.000 0.000 0.265 112 G C -0.387 174.388 174.900 -0.209 0.000 1.234 112 G CA -0.105 44.863 45.100 -0.221 0.000 0.944 112 G HN 0.366 nan 8.290 nan 0.000 0.568 113 F N 3.102 122.975 119.950 -0.128 0.000 2.652 113 F HA 0.567 5.094 4.527 -0.000 0.000 0.352 113 F C 1.033 176.774 175.800 -0.098 0.000 1.259 113 F CA 0.352 58.308 58.000 -0.074 0.000 1.249 113 F CB -0.497 38.489 39.000 -0.024 0.000 1.628 113 F HN 0.790 nan 8.300 nan 0.000 0.654 114 A N 3.522 126.274 122.820 -0.113 0.000 2.310 114 A HA 0.647 4.967 4.320 0.000 0.000 0.299 114 A C 0.542 177.997 177.584 -0.216 0.000 1.147 114 A CA -0.037 51.921 52.037 -0.131 0.000 0.818 114 A CB 0.328 19.195 19.000 -0.221 0.000 1.096 114 A HN 0.740 nan 8.150 nan 0.000 0.495 115 G N -0.340 108.378 108.800 -0.136 0.000 2.562 115 G HA2 0.467 4.427 3.960 0.000 0.000 0.275 115 G HA3 0.467 4.427 3.960 0.000 0.000 0.275 115 G C 0.213 174.964 174.900 -0.248 0.000 1.196 115 G CA -0.044 44.967 45.100 -0.148 0.000 0.908 115 G HN 1.426 nan 8.290 nan 0.000 0.524 116 V N 1.889 121.670 119.914 -0.223 0.000 2.872 116 V HA 0.348 4.468 4.120 0.000 0.000 0.307 116 V C 0.801 176.783 176.094 -0.186 0.000 1.072 116 V CA 1.111 63.244 62.300 -0.278 0.000 1.148 116 V CB 0.556 32.125 31.823 -0.424 0.000 0.954 116 V HN 1.230 nan 8.190 nan 0.000 0.490 117 M N 4.779 124.308 119.600 -0.119 0.000 2.699 117 M HA -0.129 4.351 4.480 0.000 0.000 0.215 117 M C 0.076 176.316 176.300 -0.099 0.000 0.591 117 M CA 1.404 56.704 55.300 0.001 0.000 0.670 117 M CB -1.295 31.326 32.600 0.036 0.000 2.328 117 M HN 1.044 nan 8.290 nan 0.000 0.779 118 K N -0.807 119.476 120.400 -0.196 0.000 2.258 118 K HA 0.022 4.342 4.320 0.000 0.000 0.195 118 K C 0.761 176.964 176.600 -0.662 0.000 2.681 118 K CA 0.194 56.284 56.287 -0.327 0.000 1.327 118 K CB -0.555 31.734 32.500 -0.351 0.000 2.938 118 K HN 0.431 nan 8.250 nan 0.000 0.355 119 R N 0.130 120.074 120.500 -0.927 0.000 2.285 119 R HA -0.007 4.333 4.340 0.000 0.000 0.213 119 R C 0.568 176.123 176.300 -1.241 0.000 1.068 119 R CA 1.487 56.702 56.100 -1.475 0.000 1.004 119 R CB 0.047 29.625 30.300 -1.204 0.000 0.873 119 R HN 0.442 nan 8.270 nan 0.000 0.467 120 W N -1.838 119.288 121.300 -0.290 0.000 1.320 120 W HA 0.203 4.863 4.660 -0.000 0.000 0.188 120 W C 0.032 176.611 176.519 0.099 0.000 0.754 120 W CA -0.593 56.695 57.345 -0.095 0.000 0.819 120 W CB 0.418 29.713 29.460 -0.276 0.000 0.850 120 W HN 0.044 nan 8.180 nan 0.000 0.474 121 N N 0.217 119.048 118.700 0.219 0.000 2.747 121 N HA -0.203 4.537 4.740 0.000 0.000 0.249 121 N C -0.402 175.310 175.510 0.337 0.000 1.107 121 N CA 0.698 53.875 53.050 0.212 0.000 0.707 121 N CB -1.574 37.016 38.487 0.172 0.000 1.054 121 N HN -0.081 nan 8.380 nan 0.000 0.555 122 F N 0.191 120.197 119.950 0.092 0.000 2.535 122 F HA 0.224 4.751 4.527 0.000 0.000 0.332 122 F C 1.978 177.805 175.800 0.045 0.000 1.208 122 F CA 0.094 58.134 58.000 0.067 0.000 1.330 122 F CB 0.031 39.072 39.000 0.069 0.000 1.167 122 F HN 0.140 nan 8.300 nan 0.000 0.597 123 A N 1.723 124.632 122.820 0.148 0.000 1.968 123 A HA 0.330 4.650 4.320 0.000 0.000 0.217 123 A C 1.674 179.326 177.584 0.114 0.000 1.169 123 A CA 1.257 53.348 52.037 0.089 0.000 0.638 123 A CB -1.213 17.802 19.000 0.024 0.000 0.812 123 A HN 1.391 nan 8.150 nan 0.000 0.446 124 G N -1.831 107.062 108.800 0.156 0.000 2.514 124 G HA2 0.236 4.196 3.960 0.000 0.000 0.265 124 G HA3 0.236 4.196 3.960 0.000 0.000 0.265 124 G C 0.502 175.465 174.900 0.106 0.000 1.150 124 G CA -0.048 45.142 45.100 0.150 0.000 0.959 124 G HN 1.763 nan 8.290 nan 0.000 0.556 125 G N -0.590 108.268 108.800 0.095 0.000 2.680 125 G HA2 0.785 4.745 3.960 0.000 0.000 0.290 125 G HA3 0.785 4.745 3.960 0.000 0.000 0.290 125 G C -3.107 171.836 174.900 0.071 0.000 1.355 125 G CA -0.361 44.771 45.100 0.054 0.000 0.903 125 G HN 0.669 nan 8.290 nan 0.000 0.474 126 P HA 0.247 nan 4.420 nan 0.000 0.271 126 P C -0.349 177.041 177.300 0.151 0.000 1.218 126 P CA -0.299 62.851 63.100 0.084 0.000 0.780 126 P CB 1.067 32.814 31.700 0.078 0.000 0.901 127 D N -0.628 119.873 120.400 0.168 0.000 2.339 127 D HA 0.037 4.677 4.640 0.000 0.000 0.217 127 D C 0.797 177.234 176.300 0.228 0.000 1.050 127 D CA 0.621 54.776 54.000 0.259 0.000 0.856 127 D CB 0.284 41.144 40.800 0.099 0.000 0.922 127 D HN 0.432 nan 8.370 nan 0.000 0.518 128 S N -2.196 113.564 115.700 0.100 0.000 2.843 128 S HA 0.361 4.831 4.470 0.000 0.000 0.301 128 S C 0.437 175.056 174.600 0.031 0.000 1.206 128 S CA -0.426 57.779 58.200 0.010 0.000 0.875 128 S CB 2.306 65.388 63.200 -0.198 0.000 1.248 128 S HN 0.180 nan 8.310 nan 0.000 0.555 129 H N -0.220 118.886 119.070 0.060 0.000 1.544 129 H HA -0.252 4.304 4.556 -0.000 0.000 0.090 129 H C 1.207 176.552 175.328 0.028 0.000 0.587 129 H CA 1.538 57.608 56.048 0.035 0.000 1.892 129 H CB -1.761 28.018 29.762 0.027 0.000 2.244 129 H HN 1.039 nan 8.280 nan 0.000 0.960 130 G N 0.992 109.898 108.800 0.177 0.000 2.443 130 G HA2 0.332 4.292 3.960 0.000 0.000 0.286 130 G HA3 0.332 4.292 3.960 0.000 0.000 0.286 130 G C 0.609 175.536 174.900 0.045 0.000 1.393 130 G CA 0.299 45.443 45.100 0.073 0.000 1.080 130 G HN 0.782 nan 8.290 nan 0.000 0.566 131 A N -2.212 120.605 122.820 -0.005 0.000 2.250 131 A HA 0.306 4.626 4.320 0.000 0.000 0.284 131 A C 1.007 178.581 177.584 -0.018 0.000 1.269 131 A CA 0.963 52.993 52.037 -0.012 0.000 0.834 131 A CB -0.023 18.942 19.000 -0.057 0.000 1.146 131 A HN 0.936 nan 8.150 nan 0.000 0.509 132 H N -1.967 117.010 119.070 -0.155 0.000 3.367 132 H HA 0.282 4.838 4.556 0.000 0.000 0.257 132 H C 0.270 175.481 175.328 -0.195 0.000 1.201 132 H CA 0.037 55.977 56.048 -0.180 0.000 1.102 132 H CB 0.282 30.098 29.762 0.091 0.000 1.656 132 H HN 0.660 nan 8.280 nan 0.000 0.662 133 K N 1.517 121.789 120.400 -0.214 0.000 2.399 133 K HA 0.134 4.454 4.320 0.000 0.000 0.204 133 K C 0.819 177.221 176.600 -0.331 0.000 1.023 133 K CA 0.028 56.204 56.287 -0.186 0.000 1.127 133 K CB 0.615 33.058 32.500 -0.095 0.000 0.856 133 K HN 0.217 nan 8.250 nan 0.000 0.514 134 I N -1.690 118.639 120.570 -0.403 0.000 3.426 134 I HA 0.110 4.280 4.170 0.000 0.000 0.329 134 I C 0.548 176.590 176.117 -0.126 0.000 1.553 134 I CA -0.122 60.970 61.300 -0.348 0.000 1.019 134 I CB -0.787 37.038 38.000 -0.292 0.000 1.376 134 I HN 0.091 nan 8.210 nan 0.000 0.525 135 H N 2.851 121.895 119.070 -0.044 0.000 2.394 135 H HA -0.025 4.531 4.556 0.000 0.000 0.297 135 H C 0.449 175.814 175.328 0.062 0.000 1.113 135 H CA 1.558 57.593 56.048 -0.021 0.000 1.277 135 H CB 0.170 29.875 29.762 -0.094 0.000 1.370 135 H HN 0.518 nan 8.280 nan 0.000 0.506 136 R N 0.538 121.195 120.500 0.262 0.000 2.834 136 R HA 0.225 4.565 4.340 0.000 0.000 0.362 136 R C -0.439 175.955 176.300 0.158 0.000 1.147 136 R CA -0.123 56.086 56.100 0.181 0.000 1.125 136 R CB 0.782 31.145 30.300 0.106 0.000 1.361 136 R HN 0.313 nan 8.270 nan 0.000 0.598 137 H N 0.734 119.840 119.070 0.061 0.000 2.567 137 H HA 0.186 4.742 4.556 0.000 0.000 0.345 137 H C -1.432 173.967 175.328 0.118 0.000 1.169 137 H CA -2.037 54.050 56.048 0.066 0.000 1.227 137 H CB 2.217 32.002 29.762 0.039 0.000 1.607 137 H HN -0.024 nan 8.280 nan 0.000 0.534 138 P HA -0.045 nan 4.420 nan 0.000 0.234 138 P C 0.938 178.393 177.300 0.258 0.000 1.167 138 P CA 1.269 64.546 63.100 0.294 0.000 0.763 138 P CB 0.703 32.511 31.700 0.179 0.000 0.835 139 G N 0.396 109.310 108.800 0.190 0.000 2.536 139 G HA2 -0.267 3.693 3.960 0.000 0.000 0.277 139 G HA3 -0.267 3.693 3.960 0.000 0.000 0.277 139 G C -0.002 174.951 174.900 0.088 0.000 1.155 139 G CA 0.234 45.401 45.100 0.112 0.000 0.960 139 G HN 0.625 nan 8.290 nan 0.000 0.544 140 S N 0.091 115.824 115.700 0.055 0.000 2.672 140 S HA 0.690 5.160 4.470 0.000 0.000 0.276 140 S C 1.108 175.728 174.600 0.033 0.000 1.207 140 S CA 0.298 58.516 58.200 0.030 0.000 1.002 140 S CB 1.122 64.324 63.200 0.003 0.000 0.998 140 S HN 1.724 nan 8.310 nan 0.000 0.542 141 I N -0.340 120.231 120.570 0.002 0.000 4.219 141 I HA 0.608 4.778 4.170 0.000 0.000 0.329 141 I C 0.287 176.343 176.117 -0.102 0.000 1.427 141 I CA -0.451 60.836 61.300 -0.021 0.000 1.151 141 I CB 0.087 38.084 38.000 -0.004 0.000 1.369 141 I HN 0.681 nan 8.210 nan 0.000 0.521 142 G N 0.698 109.436 108.800 -0.103 0.000 2.578 142 G HA2 0.382 4.342 3.960 0.000 0.000 0.302 142 G HA3 0.382 4.342 3.960 0.000 0.000 0.302 142 G C -1.377 173.455 174.900 -0.114 0.000 1.243 142 G CA -0.340 44.658 45.100 -0.170 0.000 0.843 142 G HN 0.224 nan 8.290 nan 0.000 0.486 143 N N -1.580 117.056 118.700 -0.108 0.000 2.085 143 N HA 0.516 5.256 4.740 0.000 0.000 0.129 143 N C 0.611 176.096 175.510 -0.042 0.000 1.439 143 N CA -0.706 52.310 53.050 -0.057 0.000 1.090 143 N CB 0.707 39.169 38.487 -0.041 0.000 1.171 143 N HN 0.207 nan 8.380 nan 0.000 0.332 144 R N 0.451 120.932 120.500 -0.032 0.000 2.994 144 R HA 0.346 4.686 4.340 0.000 0.000 0.106 144 R C 0.918 177.205 176.300 -0.021 0.000 0.654 144 R CA -0.394 55.692 56.100 -0.023 0.000 0.423 144 R CB -0.594 29.697 30.300 -0.015 0.000 0.572 144 R HN 0.022 nan 8.270 nan 0.000 0.333 145 K N 1.149 121.541 120.400 -0.013 0.000 2.001 145 K HA -0.077 4.243 4.320 0.000 0.000 0.214 145 K C 0.463 177.058 176.600 -0.009 0.000 1.050 145 K CA 2.014 58.295 56.287 -0.010 0.000 0.934 145 K CB -0.775 31.722 32.500 -0.005 0.000 0.718 145 K HN 0.714 nan 8.250 nan 0.000 0.443 146 T N 0.057 114.609 114.554 -0.004 0.000 2.767 146 T HA 0.272 4.622 4.350 0.000 0.000 0.288 146 T C -1.430 173.271 174.700 0.003 0.000 0.963 146 T CA -1.670 60.432 62.100 0.003 0.000 1.019 146 T CB 1.853 70.727 68.868 0.010 0.000 0.923 146 T HN -0.012 nan 8.240 nan 0.000 0.468 147 P HA 0.086 nan 4.420 nan 0.000 0.216 147 P C 1.205 178.500 177.300 -0.009 0.000 1.153 147 P CA 1.611 64.717 63.100 0.009 0.000 0.848 147 P CB -0.384 31.328 31.700 0.020 0.000 0.787 148 G N 0.668 109.449 108.800 -0.031 0.000 2.134 148 G HA2 -0.166 3.794 3.960 0.000 0.000 0.209 148 G HA3 -0.166 3.794 3.960 0.000 0.000 0.209 148 G C 0.213 175.091 174.900 -0.037 0.000 0.993 148 G CA 0.197 45.280 45.100 -0.029 0.000 0.669 148 G HN 0.766 nan 8.290 nan 0.000 0.519 149 R N -2.237 118.226 120.500 -0.062 0.000 3.014 149 R HA 0.766 5.106 4.340 0.000 0.000 0.262 149 R C -1.585 174.632 176.300 -0.138 0.000 1.066 149 R CA -0.612 55.447 56.100 -0.067 0.000 0.939 149 R CB 0.912 31.194 30.300 -0.030 0.000 1.372 149 R HN 0.420 nan 8.270 nan 0.000 0.431 150 V N 1.523 121.367 119.914 -0.117 0.000 2.540 150 V HA 0.370 4.490 4.120 0.000 0.000 0.302 150 V C -0.871 175.170 176.094 -0.089 0.000 1.035 150 V CA -0.931 61.258 62.300 -0.186 0.000 0.873 150 V CB 1.277 33.036 31.823 -0.106 0.000 0.992 150 V HN 0.490 nan 8.190 nan 0.000 0.428 151 Y N 2.733 123.028 120.300 -0.008 0.000 2.904 151 Y HA -0.044 4.506 4.550 -0.000 0.000 0.336 151 Y C 1.486 177.379 175.900 -0.012 0.000 1.263 151 Y CA 0.011 58.102 58.100 -0.014 0.000 1.547 151 Y CB 0.076 38.522 38.460 -0.024 0.000 1.272 151 Y HN 0.626 nan 8.280 nan 0.000 0.596 152 K N 2.253 122.754 120.400 0.170 0.000 2.152 152 K HA -0.093 4.227 4.320 0.000 0.000 0.206 152 K C 1.874 178.517 176.600 0.072 0.000 1.048 152 K CA 1.554 57.895 56.287 0.089 0.000 0.933 152 K CB -0.475 32.062 32.500 0.061 0.000 0.721 152 K HN 0.918 nan 8.250 nan 0.000 0.447 153 G N -0.288 108.555 108.800 0.073 0.000 3.042 153 G HA2 -0.050 3.910 3.960 0.000 0.000 0.212 153 G HA3 -0.050 3.910 3.960 0.000 0.000 0.212 153 G C -0.050 174.855 174.900 0.007 0.000 1.166 153 G CA -0.390 44.729 45.100 0.032 0.000 0.767 153 G HN 0.190 nan 8.290 nan 0.000 0.546 154 K N 1.574 122.004 120.400 0.051 0.000 2.579 154 K HA -0.085 4.235 4.320 0.000 0.000 0.277 154 K C 0.222 176.771 176.600 -0.084 0.000 0.985 154 K CA 0.710 57.004 56.287 0.011 0.000 1.088 154 K CB 0.222 32.740 32.500 0.029 0.000 0.836 154 K HN 0.136 nan 8.250 nan 0.000 0.487 155 K N 5.165 125.430 120.400 -0.224 0.000 2.211 155 K HA 0.323 4.643 4.320 0.000 0.000 0.275 155 K C -0.133 176.332 176.600 -0.226 0.000 1.024 155 K CA -0.233 55.737 56.287 -0.528 0.000 0.887 155 K CB 1.081 32.696 32.500 -1.475 0.000 1.084 155 K HN 0.517 nan 8.250 nan 0.000 0.463 156 M N 0.906 120.556 119.600 0.083 0.000 2.846 156 M HA 0.468 4.948 4.480 0.000 0.000 0.282 156 M C -0.277 176.057 176.300 0.056 0.000 1.266 156 M CA -1.134 54.183 55.300 0.028 0.000 0.766 156 M CB 1.518 34.131 32.600 0.021 0.000 1.739 156 M HN 0.629 nan 8.290 nan 0.000 0.442 157 A N 0.135 122.914 122.820 -0.068 0.000 2.292 157 A HA 0.822 5.142 4.320 0.000 0.000 0.265 157 A C 0.409 177.782 177.584 -0.352 0.000 1.133 157 A CA 0.610 52.535 52.037 -0.186 0.000 0.807 157 A CB -0.139 18.812 19.000 -0.082 0.000 1.102 157 A HN 1.134 nan 8.150 nan 0.000 0.502 158 G N -1.853 106.498 108.800 -0.748 0.000 2.350 158 G HA2 0.297 4.257 3.960 0.000 0.000 0.282 158 G HA3 0.297 4.257 3.960 0.000 0.000 0.282 158 G C -0.796 173.686 174.900 -0.696 0.000 1.314 158 G CA -0.284 44.247 45.100 -0.948 0.000 0.915 158 G HN 1.192 nan 8.290 nan 0.000 0.499 159 H N -0.290 118.512 119.070 -0.447 0.000 2.848 159 H HA 0.500 5.056 4.556 0.000 0.000 0.341 159 H C -1.304 173.968 175.328 -0.093 0.000 1.060 159 H CA 0.872 56.803 56.048 -0.194 0.000 1.444 159 H CB 0.882 30.588 29.762 -0.094 0.000 1.446 159 H HN 0.711 nan 8.280 nan 0.000 0.583 160 Y N 4.359 124.368 120.300 -0.485 0.000 2.358 160 Y HA 0.417 4.967 4.550 0.000 0.000 0.324 160 Y C -0.374 175.333 175.900 -0.323 0.000 1.123 160 Y CA 0.431 58.340 58.100 -0.319 0.000 1.067 160 Y CB 0.768 39.005 38.460 -0.370 0.000 1.230 160 Y HN 0.916 nan 8.280 nan 0.000 0.429 161 G N 2.742 111.251 108.800 -0.485 0.000 2.174 161 G HA2 0.327 4.287 3.960 0.000 0.000 0.070 161 G HA3 0.327 4.287 3.960 0.000 0.000 0.070 161 G C -0.416 174.373 174.900 -0.185 0.000 1.120 161 G CA -0.192 44.666 45.100 -0.403 0.000 1.194 161 G HN 1.488 nan 8.290 nan 0.000 0.435 162 A N 1.527 124.314 122.820 -0.056 0.000 2.320 162 A HA 0.382 4.702 4.320 0.000 0.000 0.309 162 A C 0.674 178.251 177.584 -0.011 0.000 1.019 162 A CA 2.408 54.443 52.037 -0.003 0.000 1.241 162 A CB -1.539 17.501 19.000 0.067 0.000 0.775 162 A HN 1.570 nan 8.150 nan 0.000 0.411 163 E N 1.307 121.468 120.200 -0.066 0.000 2.437 163 E HA 0.462 4.812 4.350 0.000 0.000 0.280 163 E C -0.506 176.053 176.600 -0.069 0.000 1.044 163 E CA -1.225 55.135 56.400 -0.067 0.000 0.826 163 E CB 0.774 30.420 29.700 -0.090 0.000 1.358 163 E HN 0.448 nan 8.360 nan 0.000 0.459 164 R N 1.576 122.042 120.500 -0.057 0.000 2.309 164 R HA 0.271 4.611 4.340 0.000 0.000 0.331 164 R C -1.186 175.080 176.300 -0.056 0.000 1.116 164 R CA -0.131 55.938 56.100 -0.051 0.000 0.970 164 R CB 0.262 30.537 30.300 -0.041 0.000 1.024 164 R HN 0.331 nan 8.270 nan 0.000 0.472 165 V N 4.613 124.489 119.914 -0.063 0.000 2.357 165 V HA 0.244 4.364 4.120 0.000 0.000 0.284 165 V C -0.286 175.775 176.094 -0.054 0.000 1.018 165 V CA -0.519 61.742 62.300 -0.064 0.000 0.841 165 V CB 1.950 33.724 31.823 -0.082 0.000 0.991 165 V HN 0.727 nan 8.190 nan 0.000 0.437 166 T N 4.757 119.284 114.554 -0.046 0.000 2.842 166 T HA 0.410 4.760 4.350 0.000 0.000 0.308 166 T C -0.171 174.505 174.700 -0.041 0.000 1.041 166 T CA -0.187 61.887 62.100 -0.043 0.000 0.964 166 T CB 1.477 70.323 68.868 -0.037 0.000 0.972 166 T HN 0.464 nan 8.240 nan 0.000 0.460 167 V N 4.876 124.763 119.914 -0.046 0.000 3.214 167 V HA 0.672 4.792 4.120 0.000 0.000 0.306 167 V C -0.334 175.732 176.094 -0.046 0.000 1.078 167 V CA -0.341 61.934 62.300 -0.043 0.000 1.077 167 V CB 1.262 33.057 31.823 -0.046 0.000 1.121 167 V HN 0.887 nan 8.190 nan 0.000 0.468 168 M N 1.713 121.287 119.600 -0.043 0.000 2.846 168 M HA 0.430 4.910 4.480 0.000 0.000 0.282 168 M C 0.517 176.786 176.300 -0.051 0.000 1.266 168 M CA -0.727 54.544 55.300 -0.047 0.000 0.766 168 M CB 1.360 33.938 32.600 -0.036 0.000 1.739 168 M HN 0.684 nan 8.290 nan 0.000 0.442 169 N N 0.445 119.113 118.700 -0.053 0.000 2.639 169 N HA -0.192 4.548 4.740 0.000 0.000 0.247 169 N C -1.270 174.202 175.510 -0.063 0.000 1.113 169 N CA 0.307 53.325 53.050 -0.054 0.000 0.740 169 N CB -1.064 37.401 38.487 -0.038 0.000 1.032 169 N HN 0.277 nan 8.380 nan 0.000 0.547 170 L N 0.591 121.767 121.223 -0.079 0.000 2.456 170 L HA 0.116 4.456 4.340 0.000 0.000 0.272 170 L C 1.096 177.908 176.870 -0.096 0.000 1.189 170 L CA 0.567 55.358 54.840 -0.081 0.000 0.846 170 L CB 0.527 42.532 42.059 -0.090 0.000 1.111 170 L HN 0.162 nan 8.230 nan 0.000 0.475 171 E N 1.832 121.986 120.200 -0.077 0.000 2.259 171 E HA 0.256 4.606 4.350 0.000 0.000 0.281 171 E C -1.111 175.436 176.600 -0.088 0.000 1.037 171 E CA -0.665 55.691 56.400 -0.074 0.000 0.854 171 E CB 1.046 30.718 29.700 -0.047 0.000 1.051 171 E HN 0.352 nan 8.360 nan 0.000 0.409 172 V N 5.171 125.022 119.914 -0.104 0.000 2.555 172 V HA 0.127 4.247 4.120 0.000 0.000 0.286 172 V C 0.507 176.570 176.094 -0.052 0.000 1.044 172 V CA -0.247 61.991 62.300 -0.104 0.000 1.026 172 V CB 1.054 32.803 31.823 -0.124 0.000 0.981 172 V HN 0.487 nan 8.190 nan 0.000 0.480 173 V N 2.044 121.934 119.914 -0.040 0.000 3.240 173 V HA 0.429 4.549 4.120 0.000 0.000 0.306 173 V C 0.089 176.180 176.094 -0.006 0.000 1.227 173 V CA -1.038 61.250 62.300 -0.020 0.000 1.047 173 V CB 1.455 33.264 31.823 -0.023 0.000 1.203 173 V HN 0.838 nan 8.190 nan 0.000 0.471 174 D N 1.614 122.014 120.400 0.000 0.000 3.139 174 D HA -0.042 4.598 4.640 0.000 0.000 0.212 174 D C -0.338 175.970 176.300 0.014 0.000 1.084 174 D CA 0.815 54.821 54.000 0.009 0.000 0.777 174 D CB 0.332 41.135 40.800 0.005 0.000 1.156 174 D HN 0.726 nan 8.370 nan 0.000 0.537 175 V N 2.372 122.303 119.914 0.029 0.000 2.513 175 V HA 0.556 4.676 4.120 0.000 0.000 0.299 175 V C 0.028 176.144 176.094 0.038 0.000 1.035 175 V CA -0.942 61.384 62.300 0.042 0.000 0.889 175 V CB 1.645 33.511 31.823 0.073 0.000 0.988 175 V HN 0.306 nan 8.190 nan 0.000 0.440 176 I N 8.506 129.099 120.570 0.037 0.000 2.316 176 I HA 0.411 4.581 4.170 0.000 0.000 0.286 176 I C -1.202 174.937 176.117 0.036 0.000 1.107 176 I CA -2.052 59.266 61.300 0.031 0.000 1.219 176 I CB 1.404 39.419 38.000 0.024 0.000 1.455 176 I HN 0.542 nan 8.210 nan 0.000 0.498 177 P HA -0.233 nan 4.420 nan 0.000 0.218 177 P C 1.380 178.696 177.300 0.027 0.000 1.148 177 P CA 1.175 64.295 63.100 0.034 0.000 0.822 177 P CB 0.504 32.221 31.700 0.029 0.000 0.784 178 E N 1.260 121.473 120.200 0.023 0.000 2.086 178 E HA -0.238 4.112 4.350 0.000 0.000 0.200 178 E C 1.616 178.226 176.600 0.018 0.000 1.012 178 E CA 1.939 58.350 56.400 0.018 0.000 0.812 178 E CB -0.710 28.999 29.700 0.016 0.000 0.743 178 E HN 0.137 nan 8.360 nan 0.000 0.453 179 E N -1.004 119.209 120.200 0.022 0.000 2.562 179 E HA 0.216 4.566 4.350 0.000 0.000 0.214 179 E C -0.592 176.028 176.600 0.033 0.000 0.979 179 E CA 0.184 56.598 56.400 0.023 0.000 1.002 179 E CB 0.523 30.235 29.700 0.021 0.000 1.048 179 E HN 0.259 nan 8.360 nan 0.000 0.488 180 N N 0.174 118.899 118.700 0.042 0.000 2.815 180 N HA -0.170 4.570 4.740 0.000 0.000 0.249 180 N C -1.188 174.367 175.510 0.074 0.000 1.114 180 N CA 0.379 53.466 53.050 0.062 0.000 0.717 180 N CB -1.140 37.386 38.487 0.065 0.000 1.074 180 N HN 0.095 nan 8.380 nan 0.000 0.555 181 L N 0.532 121.790 121.223 0.058 0.000 2.360 181 L HA 0.656 4.996 4.340 0.000 0.000 0.271 181 L C 0.115 177.017 176.870 0.055 0.000 1.057 181 L CA -0.476 54.395 54.840 0.052 0.000 0.803 181 L CB 1.259 43.338 42.059 0.034 0.000 1.207 181 L HN 0.180 nan 8.230 nan 0.000 0.445 182 L N 2.925 124.174 121.223 0.044 0.000 2.441 182 L HA 0.552 4.892 4.340 0.000 0.000 0.270 182 L C -1.410 175.459 176.870 -0.001 0.000 0.973 182 L CA -0.224 54.636 54.840 0.034 0.000 0.842 182 L CB 1.555 43.643 42.059 0.049 0.000 1.239 182 L HN 0.303 nan 8.230 nan 0.000 0.406 183 L N 5.473 126.689 121.223 -0.011 0.000 2.289 183 L HA 0.789 5.129 4.340 0.000 0.000 0.285 183 L C -0.100 176.742 176.870 -0.047 0.000 1.049 183 L CA -0.083 54.740 54.840 -0.028 0.000 0.804 183 L CB 1.744 43.788 42.059 -0.024 0.000 1.195 183 L HN 0.415 nan 8.230 nan 0.000 0.428 184 V N 1.293 121.174 119.914 -0.055 0.000 3.105 184 V HA 0.501 4.621 4.120 0.000 0.000 0.311 184 V C -0.116 175.943 176.094 -0.058 0.000 1.282 184 V CA -1.202 61.057 62.300 -0.069 0.000 1.065 184 V CB 1.849 33.619 31.823 -0.088 0.000 1.136 184 V HN 0.396 nan 8.190 nan 0.000 0.469 185 K N 1.722 122.087 120.400 -0.059 0.000 2.502 185 K HA 0.297 4.617 4.320 0.000 0.000 0.244 185 K C 1.289 177.863 176.600 -0.044 0.000 1.249 185 K CA 0.626 56.885 56.287 -0.047 0.000 1.193 185 K CB -0.352 32.121 32.500 -0.044 0.000 1.674 185 K HN 1.026 nan 8.250 nan 0.000 0.302 186 G N 2.461 111.235 108.800 -0.043 0.000 3.494 186 G HA2 -0.439 3.521 3.960 0.000 0.000 0.227 186 G HA3 -0.439 3.521 3.960 0.000 0.000 0.227 186 G C 0.659 175.536 174.900 -0.038 0.000 1.804 186 G CA 0.922 45.998 45.100 -0.039 0.000 1.928 186 G HN 0.639 nan 8.290 nan 0.000 0.795 187 A N 0.386 123.184 122.820 -0.037 0.000 3.051 187 A HA 0.537 4.857 4.320 0.000 0.000 0.275 187 A C 0.230 177.788 177.584 -0.043 0.000 1.900 187 A CA 0.888 52.904 52.037 -0.036 0.000 1.496 187 A CB -0.139 18.842 19.000 -0.032 0.000 1.013 187 A HN 1.499 nan 8.150 nan 0.000 0.611 188 V N 4.641 124.528 119.914 -0.045 0.000 2.409 188 V HA 0.470 4.590 4.120 0.000 0.000 0.291 188 V C -2.023 174.042 176.094 -0.049 0.000 1.020 188 V CA -2.149 60.120 62.300 -0.051 0.000 0.848 188 V CB 1.912 33.702 31.823 -0.055 0.000 0.990 188 V HN 0.699 nan 8.190 nan 0.000 0.430 189 P HA 0.195 nan 4.420 nan 0.000 0.275 189 P C 0.454 177.721 177.300 -0.054 0.000 1.262 189 P CA 1.390 64.456 63.100 -0.056 0.000 0.834 189 P CB 0.159 31.821 31.700 -0.062 0.000 1.098 190 G N -0.966 107.799 108.800 -0.058 0.000 2.877 190 G HA2 -0.112 3.848 3.960 0.000 0.000 0.279 190 G HA3 -0.112 3.848 3.960 0.000 0.000 0.279 190 G C -2.891 171.984 174.900 -0.042 0.000 1.431 190 G CA -0.269 44.800 45.100 -0.052 0.000 0.883 190 G HN 0.733 nan 8.290 nan 0.000 0.547 191 P HA 0.328 nan 4.420 nan 0.000 0.288 191 P C -0.040 177.247 177.300 -0.021 0.000 1.297 191 P CA -0.922 62.163 63.100 -0.026 0.000 0.864 191 P CB 1.049 32.736 31.700 -0.022 0.000 1.237 192 N N -1.100 117.591 118.700 -0.015 0.000 2.297 192 N HA 0.219 4.959 4.740 0.000 0.000 0.232 192 N C 1.197 176.705 175.510 -0.003 0.000 1.311 192 N CA 0.563 53.607 53.050 -0.010 0.000 0.897 192 N CB -0.321 38.162 38.487 -0.006 0.000 1.137 192 N HN 0.745 nan 8.380 nan 0.000 0.449 193 G N -0.994 107.809 108.800 0.006 0.000 2.216 193 G HA2 -0.267 3.693 3.960 0.000 0.000 0.269 193 G HA3 -0.267 3.693 3.960 0.000 0.000 0.269 193 G C 0.489 175.396 174.900 0.011 0.000 0.981 193 G CA 0.572 45.682 45.100 0.017 0.000 0.658 193 G HN 0.812 nan 8.290 nan 0.000 0.539 194 G N -1.099 107.697 108.800 -0.006 0.000 2.557 194 G HA2 0.672 4.632 3.960 0.000 0.000 0.292 194 G HA3 0.672 4.632 3.960 0.000 0.000 0.292 194 G C -0.389 174.488 174.900 -0.039 0.000 1.237 194 G CA -0.175 44.913 45.100 -0.019 0.000 0.978 194 G HN 1.113 nan 8.290 nan 0.000 0.498 195 L N 0.603 121.791 121.223 -0.058 0.000 2.313 195 L HA 0.724 5.064 4.340 0.000 0.000 0.283 195 L C -0.011 176.791 176.870 -0.114 0.000 1.013 195 L CA -0.778 53.996 54.840 -0.110 0.000 0.816 195 L CB 1.684 43.679 42.059 -0.107 0.000 1.236 195 L HN 0.585 nan 8.230 nan 0.000 0.419 196 V N 3.420 123.246 119.914 -0.147 0.000 3.001 196 V HA 0.713 4.833 4.120 0.000 0.000 0.314 196 V C -0.522 175.492 176.094 -0.134 0.000 1.099 196 V CA -0.725 61.505 62.300 -0.116 0.000 0.989 196 V CB 1.883 33.649 31.823 -0.095 0.000 1.040 196 V HN 0.929 nan 8.190 nan 0.000 0.434 197 I N 0.890 121.405 120.570 -0.091 0.000 2.468 197 I HA 0.769 4.939 4.170 0.000 0.000 0.284 197 I C -0.890 175.206 176.117 -0.035 0.000 1.038 197 I CA -0.784 60.475 61.300 -0.068 0.000 1.083 197 I CB 1.765 39.735 38.000 -0.050 0.000 1.223 197 I HN 0.459 nan 8.210 nan 0.000 0.443 198 V N 6.881 126.792 119.914 -0.006 0.000 2.649 198 V HA 0.578 4.698 4.120 0.000 0.000 0.292 198 V C 0.511 176.658 176.094 0.089 0.000 1.055 198 V CA -0.192 62.107 62.300 -0.002 0.000 1.023 198 V CB 1.220 33.037 31.823 -0.011 0.000 0.992 198 V HN 0.857 nan 8.190 nan 0.000 0.480 199 R N 1.586 122.097 120.500 0.019 0.000 2.810 199 R HA 0.455 4.795 4.340 0.000 0.000 0.266 199 R C -1.138 175.169 176.300 0.011 0.000 1.061 199 R CA -0.996 55.155 56.100 0.086 0.000 0.943 199 R CB 1.496 31.804 30.300 0.014 0.000 1.237 199 R HN 0.779 nan 8.270 nan 0.000 0.459 200 E N 1.079 121.314 120.200 0.058 0.000 2.313 200 E HA 0.129 4.479 4.350 0.000 0.000 0.272 200 E C -0.350 176.237 176.600 -0.022 0.000 1.038 200 E CA -0.311 56.103 56.400 0.024 0.000 0.863 200 E CB 1.415 31.150 29.700 0.060 0.000 1.060 200 E HN 0.434 nan 8.360 nan 0.000 0.402 201 T N 1.199 115.729 114.554 -0.040 0.000 2.652 201 T HA 0.108 4.458 4.350 0.000 0.000 0.319 201 T C 0.194 174.882 174.700 -0.019 0.000 1.029 201 T CA -0.048 62.031 62.100 -0.036 0.000 0.990 201 T CB 0.233 69.076 68.868 -0.041 0.000 1.098 201 T HN 0.417 nan 8.240 nan 0.000 0.520 202 K N -0.016 120.374 120.400 -0.018 0.000 2.646 202 K HA 0.243 4.563 4.320 0.000 0.000 0.206 202 K C 1.211 177.805 176.600 -0.009 0.000 1.069 202 K CA -0.202 56.079 56.287 -0.010 0.000 1.067 202 K CB 0.481 32.976 32.500 -0.008 0.000 0.807 202 K HN 0.563 nan 8.250 nan 0.000 0.482 203 K N -0.830 119.562 120.400 -0.012 0.000 2.288 203 K HA 0.050 4.370 4.320 0.000 0.000 0.201 203 K C 1.402 177.999 176.600 -0.006 0.000 1.048 203 K CA 1.492 57.772 56.287 -0.011 0.000 0.956 203 K CB 0.167 32.659 32.500 -0.014 0.000 0.746 203 K HN 0.039 nan 8.250 nan 0.000 0.461 204 A N -0.026 122.792 122.820 -0.004 0.000 1.964 204 A HA 0.738 5.058 4.320 0.000 0.000 0.198 204 A C 0.645 178.230 177.584 0.002 0.000 1.599 204 A CA 0.405 52.442 52.037 -0.000 0.000 0.968 204 A CB 0.539 19.539 19.000 0.001 0.000 1.029 204 A HN 0.471 nan 8.150 nan 0.000 0.508 205 A N 0.000 122.821 122.820 0.002 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