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 2hgq_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 TKKAAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.478 176.300 0.297 0.000 1.140 1 M CA 0.000 55.441 55.300 0.234 0.000 0.988 1 M CB 0.000 32.726 32.600 0.210 0.000 1.302 2 K N 0.640 121.160 120.400 0.201 0.000 2.557 2 K HA 0.898 5.218 4.320 0.000 0.000 0.257 2 K C -0.417 176.106 176.600 -0.129 0.000 0.933 2 K CA -0.623 55.758 56.287 0.157 0.000 0.820 2 K CB 2.559 35.095 32.500 0.059 0.000 1.330 2 K HN 0.705 nan 8.250 nan 0.000 0.432 3 G N 1.357 110.202 108.800 0.076 0.000 2.542 3 G HA2 0.644 4.604 3.960 0.000 0.000 0.311 3 G HA3 0.644 4.604 3.960 0.000 0.000 0.311 3 G C -1.245 173.672 174.900 0.028 0.000 1.298 3 G CA -0.869 44.202 45.100 -0.048 0.000 0.973 3 G HN 0.618 nan 8.290 nan 0.000 0.487 4 I N 2.034 122.592 120.570 -0.020 0.000 2.354 4 I HA 0.807 4.977 4.170 0.000 0.000 0.292 4 I C -0.629 175.482 176.117 -0.010 0.000 0.989 4 I CA -0.971 60.322 61.300 -0.012 0.000 1.188 4 I CB 1.506 39.490 38.000 -0.027 0.000 1.342 4 I HN 0.488 nan 8.210 nan 0.000 0.457 5 L N 4.427 125.642 121.223 -0.013 0.000 2.479 5 L HA 0.889 5.229 4.340 0.000 0.000 0.255 5 L C -0.518 176.326 176.870 -0.044 0.000 1.026 5 L CA -0.618 54.211 54.840 -0.018 0.000 0.842 5 L CB 1.182 43.248 42.059 0.011 0.000 1.444 5 L HN 0.758 nan 8.230 nan 0.000 0.409 6 G N 0.986 109.763 108.800 -0.038 0.000 2.377 6 G HA2 0.510 4.470 3.960 0.000 0.000 0.316 6 G HA3 0.510 4.470 3.960 0.000 0.000 0.316 6 G C -0.347 174.544 174.900 -0.016 0.000 1.115 6 G CA -0.307 44.765 45.100 -0.046 0.000 0.952 6 G HN 0.946 nan 8.290 nan 0.000 0.441 7 V N 2.945 122.849 119.914 -0.018 0.000 2.488 7 V HA 0.483 4.603 4.120 0.000 0.000 0.277 7 V C 0.617 176.710 176.094 -0.002 0.000 1.046 7 V CA -0.472 61.824 62.300 -0.006 0.000 0.986 7 V CB 1.351 33.169 31.823 -0.009 0.000 0.989 7 V HN 0.594 nan 8.190 nan 0.000 0.475 8 K N 4.996 125.399 120.400 0.004 0.000 3.554 8 K HA 0.444 4.764 4.320 0.000 0.000 0.183 8 K C 0.157 176.761 176.600 0.005 0.000 1.147 8 K CA 1.156 57.448 56.287 0.007 0.000 1.595 8 K CB 0.271 32.778 32.500 0.012 0.000 2.206 8 K HN 1.026 nan 8.250 nan 0.000 0.543 9 V N -2.107 117.810 119.914 0.006 0.000 3.126 9 V HA 0.803 4.923 4.120 0.000 0.000 0.314 9 V C 0.289 176.385 176.094 0.002 0.000 1.138 9 V CA -0.848 61.455 62.300 0.004 0.000 1.034 9 V CB 1.138 32.964 31.823 0.006 0.000 1.075 9 V HN 0.564 nan 8.190 nan 0.000 0.442 10 G N 1.085 109.885 108.800 0.000 0.000 2.400 10 G HA2 0.680 4.640 3.960 0.000 0.000 0.301 10 G HA3 0.680 4.640 3.960 0.000 0.000 0.301 10 G C -0.876 174.023 174.900 -0.000 0.000 1.154 10 G CA -0.405 44.694 45.100 -0.002 0.000 0.852 10 G HN 1.141 nan 8.290 nan 0.000 0.511 11 M N 0.372 119.971 119.600 -0.000 0.000 2.773 11 M HA 0.552 5.032 4.480 0.000 0.000 0.270 11 M C -0.518 175.784 176.300 0.002 0.000 1.238 11 M CA -0.495 54.807 55.300 0.002 0.000 0.832 11 M CB 1.396 34.000 32.600 0.006 0.000 1.672 11 M HN 0.478 nan 8.290 nan 0.000 0.480 12 T N 1.722 116.279 114.554 0.005 0.000 2.928 12 T HA 0.965 5.315 4.350 0.000 0.000 0.284 12 T C -0.613 174.096 174.700 0.014 0.000 1.008 12 T CA -0.791 61.313 62.100 0.007 0.000 1.057 12 T CB 1.136 70.009 68.868 0.007 0.000 1.018 12 T HN 0.800 nan 8.240 nan 0.000 0.493 13 R N -0.005 120.508 120.500 0.021 0.000 2.929 13 R HA 0.827 5.167 4.340 0.000 0.000 0.259 13 R C -1.805 174.525 176.300 0.051 0.000 1.141 13 R CA -1.053 55.068 56.100 0.035 0.000 0.991 13 R CB -0.336 29.989 30.300 0.042 0.000 1.287 13 R HN 0.545 nan 8.270 nan 0.000 0.450 14 I N -2.292 118.322 120.570 0.074 0.000 2.934 14 I HA 0.766 4.936 4.170 0.000 0.000 0.306 14 I C -0.794 175.431 176.117 0.180 0.000 1.110 14 I CA -1.402 59.956 61.300 0.098 0.000 1.019 14 I CB 1.569 39.605 38.000 0.061 0.000 1.227 14 I HN 0.575 nan 8.210 nan 0.000 0.434 15 F N 2.264 122.211 119.950 -0.005 0.000 2.790 15 F HA 0.677 5.204 4.527 0.000 0.000 0.337 15 F C 1.261 177.058 175.800 -0.005 0.000 1.163 15 F CA -0.728 57.269 58.000 -0.005 0.000 0.997 15 F CB 1.354 40.350 39.000 -0.007 0.000 1.437 15 F HN 0.645 nan 8.300 nan 0.000 0.512 16 R N 0.334 120.512 120.500 -0.538 0.000 3.087 16 R HA -0.287 4.053 4.340 0.000 0.000 0.699 16 R C -0.288 175.935 176.300 -0.127 0.000 0.253 16 R CA 2.415 58.284 56.100 -0.385 0.000 2.050 16 R CB -1.224 28.941 30.300 -0.226 0.000 0.651 16 R HN 0.729 nan 8.270 nan 0.000 0.660 17 D N 1.503 121.875 120.400 -0.048 0.000 2.895 17 D HA 0.198 4.838 4.640 0.000 0.000 0.258 17 D C -0.817 175.494 176.300 0.019 0.000 1.311 17 D CA -0.158 53.831 54.000 -0.018 0.000 0.843 17 D CB -0.033 40.755 40.800 -0.020 0.000 1.055 17 D HN 0.392 nan 8.370 nan 0.000 0.486 18 D N -1.502 118.927 120.400 0.048 0.000 2.706 18 D HA 0.143 4.783 4.640 0.000 0.000 0.227 18 D C -0.516 175.833 176.300 0.081 0.000 1.233 18 D CA -0.714 53.321 54.000 0.058 0.000 0.768 18 D CB 1.380 42.218 40.800 0.062 0.000 1.490 18 D HN -0.040 nan 8.370 nan 0.000 0.458 19 R N 0.335 120.869 120.500 0.056 0.000 2.652 19 R HA 0.762 5.102 4.340 0.000 0.000 0.272 19 R C -0.579 175.751 176.300 0.051 0.000 1.162 19 R CA -0.034 56.099 56.100 0.055 0.000 1.199 19 R CB 0.545 30.864 30.300 0.032 0.000 1.166 19 R HN 0.772 nan 8.270 nan 0.000 0.597 20 A N 0.357 123.199 122.820 0.036 0.000 2.415 20 A HA 0.376 4.696 4.320 0.000 0.000 0.294 20 A C -1.831 175.754 177.584 0.002 0.000 1.019 20 A CA -0.457 51.586 52.037 0.011 0.000 0.603 20 A CB 0.651 19.649 19.000 -0.003 0.000 1.382 20 A HN 0.533 nan 8.150 nan 0.000 0.483 21 V N 1.551 121.456 119.914 -0.015 0.000 2.769 21 V HA 0.957 5.077 4.120 0.000 0.000 0.312 21 V C -2.686 173.393 176.094 -0.025 0.000 1.061 21 V CA -1.767 60.525 62.300 -0.013 0.000 0.931 21 V CB 2.462 34.279 31.823 -0.011 0.000 1.010 21 V HN 0.976 nan 8.190 nan 0.000 0.433 22 P HA 0.702 nan 4.420 nan 0.000 0.320 22 P C -1.697 175.594 177.300 -0.015 0.000 1.236 22 P CA -0.627 62.460 63.100 -0.022 0.000 0.892 22 P CB 2.781 34.472 31.700 -0.014 0.000 1.360 23 V N -4.808 115.098 119.914 -0.014 0.000 3.049 23 V HA 0.580 4.700 4.120 0.000 0.000 0.309 23 V C -0.452 175.642 176.094 -0.001 0.000 1.148 23 V CA -0.716 61.579 62.300 -0.008 0.000 0.990 23 V CB 1.176 32.992 31.823 -0.012 0.000 1.039 23 V HN 0.425 nan 8.190 nan 0.000 0.430 24 T N 2.710 117.266 114.554 0.004 0.000 2.794 24 T HA 0.536 4.886 4.350 0.000 0.000 0.304 24 T C -0.071 174.636 174.700 0.013 0.000 0.973 24 T CA -0.193 61.913 62.100 0.010 0.000 0.972 24 T CB 0.534 69.409 68.868 0.011 0.000 0.952 24 T HN 0.685 nan 8.240 nan 0.000 0.509 25 V N 5.364 125.289 119.914 0.019 0.000 2.427 25 V HA 0.566 4.686 4.120 0.000 0.000 0.286 25 V C 0.094 176.205 176.094 0.030 0.000 1.034 25 V CA -0.943 61.372 62.300 0.025 0.000 0.893 25 V CB 1.432 33.279 31.823 0.040 0.000 0.982 25 V HN 0.827 nan 8.190 nan 0.000 0.452 26 I N 6.020 126.605 120.570 0.025 0.000 2.533 26 I HA 0.716 4.886 4.170 0.000 0.000 0.290 26 I C -1.749 174.382 176.117 0.025 0.000 1.056 26 I CA -1.001 60.315 61.300 0.027 0.000 1.057 26 I CB 1.914 39.930 38.000 0.026 0.000 1.240 26 I HN 0.645 nan 8.210 nan 0.000 0.423 27 L N 7.590 128.829 121.223 0.028 0.000 2.611 27 L HA 0.654 4.994 4.340 0.000 0.000 0.263 27 L C 0.337 177.222 176.870 0.026 0.000 0.969 27 L CA 0.118 54.971 54.840 0.022 0.000 0.894 27 L CB 1.355 43.421 42.059 0.011 0.000 1.229 27 L HN 0.777 nan 8.230 nan 0.000 0.416 28 A N 4.062 126.907 122.820 0.043 0.000 1.862 28 A HA 0.379 4.699 4.320 0.000 0.000 0.217 28 A C 1.161 178.758 177.584 0.022 0.000 1.251 28 A CA 1.562 53.624 52.037 0.042 0.000 0.673 28 A CB -1.116 17.925 19.000 0.069 0.000 0.843 28 A HN 2.024 nan 8.150 nan 0.000 0.458 29 G N -1.464 107.350 108.800 0.023 0.000 1.853 29 G HA2 0.419 4.379 3.960 0.000 0.000 0.225 29 G HA3 0.419 4.379 3.960 0.000 0.000 0.225 29 G C -3.047 171.856 174.900 0.004 0.000 1.960 29 G CA -0.091 45.008 45.100 -0.003 0.000 0.909 29 G HN 0.387 nan 8.290 nan 0.000 0.599 30 P HA 0.573 nan 4.420 nan 0.000 0.272 30 P C -0.055 177.239 177.300 -0.011 0.000 1.254 30 P CA -0.220 62.883 63.100 0.004 0.000 0.795 30 P CB 1.280 32.973 31.700 -0.011 0.000 1.022 31 C N -1.877 117.421 119.300 -0.004 0.000 3.241 31 C HA 0.370 4.830 4.460 0.000 0.000 0.312 31 C C -2.405 172.573 174.990 -0.020 0.000 1.350 31 C CA -1.523 57.484 59.018 -0.018 0.000 1.415 31 C CB 1.529 29.264 27.740 -0.008 0.000 1.770 31 C HN 0.482 nan 8.230 nan 0.000 0.466 32 P HA 0.014 nan 4.420 nan 0.000 0.248 32 P C 0.838 178.123 177.300 -0.025 0.000 1.550 32 P CA 0.982 64.061 63.100 -0.035 0.000 1.252 32 P CB -0.159 31.509 31.700 -0.054 0.000 1.869 33 V N 2.565 122.476 119.914 -0.006 0.000 2.488 33 V HA 0.005 4.125 4.120 0.000 0.000 0.246 33 V C 0.669 176.765 176.094 0.002 0.000 1.046 33 V CA 1.276 63.578 62.300 0.004 0.000 1.053 33 V CB -0.171 31.671 31.823 0.031 0.000 0.679 33 V HN 0.133 nan 8.190 nan 0.000 0.458 34 V N 0.368 120.288 119.914 0.009 0.000 2.969 34 V HA 0.602 4.722 4.120 0.000 0.000 0.304 34 V C -1.362 174.748 176.094 0.026 0.000 1.192 34 V CA -0.575 61.734 62.300 0.014 0.000 0.962 34 V CB 1.834 33.670 31.823 0.022 0.000 1.045 34 V HN 0.466 nan 8.190 nan 0.000 0.428 35 Q N 2.671 122.487 119.800 0.027 0.000 2.353 35 Q HA 0.645 4.985 4.340 0.000 0.000 0.268 35 Q C -0.832 175.191 176.000 0.038 0.000 1.045 35 Q CA -0.657 55.180 55.803 0.057 0.000 0.811 35 Q CB 2.036 30.805 28.738 0.051 0.000 1.305 35 Q HN 0.463 nan 8.270 nan 0.000 0.447 36 R N 2.653 123.204 120.500 0.085 0.000 2.280 36 R HA 0.291 4.631 4.340 0.000 0.000 0.326 36 R C 0.329 176.542 176.300 -0.146 0.000 1.080 36 R CA -0.225 55.890 56.100 0.025 0.000 1.002 36 R CB 0.334 30.692 30.300 0.096 0.000 1.136 36 R HN 0.626 nan 8.270 nan 0.000 0.509 37 R N 0.367 120.686 120.500 -0.301 0.000 2.249 37 R HA -0.120 4.220 4.340 0.000 0.000 0.230 37 R C 0.270 176.070 176.300 -0.834 0.000 1.121 37 R CA 1.130 56.858 56.100 -0.621 0.000 0.997 37 R CB -0.030 30.093 30.300 -0.294 0.000 0.867 37 R HN 0.651 nan 8.270 nan 0.000 0.465 38 T N -2.222 112.077 114.554 -0.425 0.000 13.766 38 T HA -0.122 4.228 4.350 0.000 0.000 0.416 38 T C -1.914 172.718 174.700 -0.114 0.000 1.464 38 T CA 0.896 62.892 62.100 -0.174 0.000 2.381 38 T CB -2.017 66.767 68.868 -0.139 0.000 2.744 38 T HN 0.173 nan 8.240 nan 0.000 0.400 39 P HA -0.016 nan 4.420 nan 0.000 0.221 39 P C 1.319 178.579 177.300 -0.068 0.000 1.145 39 P CA 1.257 64.312 63.100 -0.075 0.000 0.795 39 P CB 0.045 31.701 31.700 -0.073 0.000 0.775 40 E N -0.230 119.911 120.200 -0.098 0.000 2.011 40 E HA -0.014 4.336 4.350 0.000 0.000 0.191 40 E C 0.400 176.975 176.600 -0.041 0.000 0.979 40 E CA 1.285 57.643 56.400 -0.069 0.000 0.822 40 E CB -0.193 29.454 29.700 -0.088 0.000 0.782 40 E HN -0.067 nan 8.360 nan 0.000 0.459 41 K N 1.825 122.202 120.400 -0.039 0.000 2.579 41 K HA 0.154 4.474 4.320 0.000 0.000 0.225 41 K C -0.974 175.642 176.600 0.025 0.000 0.992 41 K CA -0.179 56.110 56.287 0.004 0.000 1.018 41 K CB 1.055 33.572 32.500 0.027 0.000 1.249 41 K HN -0.108 nan 8.250 nan 0.000 0.489 42 D N 1.511 121.923 120.400 0.020 0.000 2.422 42 D HA -0.083 4.557 4.640 0.000 0.000 0.245 42 D C 0.662 177.011 176.300 0.081 0.000 1.102 42 D CA 0.685 54.711 54.000 0.044 0.000 0.981 42 D CB 0.069 40.885 40.800 0.026 0.000 0.877 42 D HN 0.691 nan 8.370 nan 0.000 0.522 43 G N -0.388 108.467 108.800 0.093 0.000 4.044 43 G HA2 -0.004 3.956 3.960 0.000 0.000 0.297 43 G HA3 -0.004 3.956 3.960 0.000 0.000 0.297 43 G C 0.174 175.172 174.900 0.164 0.000 1.101 43 G CA -0.635 44.524 45.100 0.099 0.000 0.884 43 G HN 0.320 nan 8.290 nan 0.000 0.538 44 Y N 1.671 121.988 120.300 0.028 0.000 3.161 44 Y HA -0.024 4.526 4.550 -0.000 0.000 0.370 44 Y C 0.812 176.742 175.900 0.050 0.000 1.199 44 Y CA 1.476 59.601 58.100 0.041 0.000 1.581 44 Y CB 0.538 39.024 38.460 0.045 0.000 1.076 44 Y HN 0.366 nan 8.280 nan 0.000 0.602 45 T N 3.268 118.204 114.554 0.637 0.000 2.649 45 T HA 0.578 4.928 4.350 0.000 0.000 0.287 45 T C -2.113 172.716 174.700 0.215 0.000 1.933 45 T CA -0.256 61.983 62.100 0.231 0.000 0.943 45 T CB 0.184 69.127 68.868 0.126 0.000 2.078 45 T HN 1.129 nan 8.240 nan 0.000 0.455 46 A N 1.124 124.002 122.820 0.096 0.000 2.343 46 A HA 0.787 5.107 4.320 0.000 0.000 0.316 46 A C -0.928 176.678 177.584 0.036 0.000 1.104 46 A CA -0.552 51.521 52.037 0.059 0.000 0.768 46 A CB 1.556 20.563 19.000 0.012 0.000 1.213 46 A HN 1.122 nan 8.150 nan 0.000 0.456 47 V N 3.619 123.552 119.914 0.032 0.000 2.495 47 V HA 0.696 4.816 4.120 0.000 0.000 0.298 47 V C -0.621 175.483 176.094 0.015 0.000 1.031 47 V CA -0.652 61.662 62.300 0.024 0.000 0.871 47 V CB 1.343 33.184 31.823 0.029 0.000 0.988 47 V HN 1.025 nan 8.190 nan 0.000 0.432 48 Q N 4.389 124.196 119.800 0.012 0.000 2.553 48 Q HA 0.692 5.032 4.340 0.000 0.000 0.293 48 Q C -1.759 174.255 176.000 0.024 0.000 1.038 48 Q CA -0.896 54.914 55.803 0.013 0.000 0.777 48 Q CB 2.862 31.597 28.738 -0.005 0.000 1.487 48 Q HN 0.498 nan 8.270 nan 0.000 0.426 49 L N -0.530 120.718 121.223 0.043 0.000 2.333 49 L HA 0.855 5.195 4.340 0.000 0.000 0.263 49 L C -0.077 176.843 176.870 0.084 0.000 1.014 49 L CA 0.004 54.890 54.840 0.075 0.000 0.820 49 L CB 1.909 44.043 42.059 0.125 0.000 1.352 49 L HN 0.958 nan 8.230 nan 0.000 0.421 50 G N 1.813 110.682 108.800 0.116 0.000 4.424 50 G HA2 0.417 4.377 3.960 0.000 0.000 0.287 50 G HA3 0.417 4.377 3.960 0.000 0.000 0.287 50 G C -0.587 174.471 174.900 0.262 0.000 1.023 50 G CA 0.430 45.603 45.100 0.121 0.000 0.790 50 G HN 0.613 nan 8.290 nan 0.000 0.468 51 F N -0.540 119.412 119.950 0.005 0.000 4.454 51 F HA 0.737 5.264 4.527 -0.000 0.000 0.336 51 F C -2.233 173.570 175.800 0.005 0.000 1.035 51 F CA -1.963 56.040 58.000 0.004 0.000 0.840 51 F CB 0.687 39.691 39.000 0.005 0.000 1.909 51 F HN 0.391 nan 8.300 nan 0.000 0.502 52 L N -1.727 118.670 121.223 -1.377 0.000 3.688 52 L HA 0.505 4.845 4.340 0.000 0.000 0.258 52 L C -3.454 172.778 176.870 -1.064 0.000 0.993 52 L CA -1.320 52.890 54.840 -1.051 0.000 1.283 52 L CB 1.611 43.437 42.059 -0.388 0.000 1.960 52 L HN 0.463 nan 8.230 nan 0.000 0.652 53 P HA 0.286 nan 4.420 nan 0.000 0.284 53 P C -0.631 176.559 177.300 -0.184 0.000 1.459 53 P CA -0.270 62.596 63.100 -0.390 0.000 0.982 53 P CB 1.783 33.413 31.700 -0.116 0.000 1.184 54 Q N 2.662 122.373 119.800 -0.149 0.000 3.236 54 Q HA -0.257 4.083 4.340 0.000 0.000 0.028 54 Q C 0.175 176.125 176.000 -0.084 0.000 1.711 54 Q CA 0.920 56.668 55.803 -0.091 0.000 0.240 54 Q CB -0.650 28.058 28.738 -0.051 0.000 0.587 54 Q HN 0.497 nan 8.270 nan 0.000 0.323 55 N N 3.287 121.943 118.700 -0.073 0.000 2.428 55 N HA 0.171 4.911 4.740 0.000 0.000 0.181 55 N C -1.327 174.157 175.510 -0.044 0.000 1.028 55 N CA 0.940 53.951 53.050 -0.065 0.000 0.877 55 N CB -0.324 38.121 38.487 -0.070 0.000 1.064 55 N HN 0.486 nan 8.380 nan 0.000 0.434 56 P HA -0.123 nan 4.420 nan 0.000 0.219 56 P C -0.613 176.676 177.300 -0.019 0.000 1.145 56 P CA 1.398 64.483 63.100 -0.025 0.000 0.813 56 P CB 0.004 31.691 31.700 -0.022 0.000 0.771 57 K N 0.370 120.758 120.400 -0.021 0.000 2.292 57 K HA 0.464 4.784 4.320 0.000 0.000 0.270 57 K C -0.051 176.543 176.600 -0.010 0.000 1.062 57 K CA -0.426 55.854 56.287 -0.011 0.000 0.916 57 K CB 1.406 33.901 32.500 -0.007 0.000 1.166 57 K HN -0.107 nan 8.250 nan 0.000 0.458 58 R N 2.099 122.597 120.500 -0.004 0.000 4.200 58 R HA 0.043 4.383 4.340 0.000 0.000 0.288 58 R C -1.216 175.089 176.300 0.008 0.000 1.035 58 R CA -0.346 55.755 56.100 0.001 0.000 1.305 58 R CB 0.839 31.133 30.300 -0.011 0.000 1.269 58 R HN 0.311 nan 8.270 nan 0.000 0.508 59 V N 4.662 124.585 119.914 0.016 0.000 2.814 59 V HA -0.141 3.979 4.120 0.000 0.000 0.307 59 V C 1.683 177.790 176.094 0.022 0.000 1.089 59 V CA 1.120 63.431 62.300 0.018 0.000 1.212 59 V CB 0.675 32.510 31.823 0.021 0.000 0.912 59 V HN 0.993 nan 8.190 nan 0.000 0.497 60 N N 4.800 123.511 118.700 0.019 0.000 2.011 60 N HA -0.276 4.464 4.740 0.000 0.000 0.199 60 N C 1.604 177.134 175.510 0.034 0.000 1.047 60 N CA 1.799 54.863 53.050 0.024 0.000 0.863 60 N CB -0.325 38.170 38.487 0.012 0.000 1.056 60 N HN 0.542 nan 8.380 nan 0.000 0.427 61 R N 1.193 121.708 120.500 0.025 0.000 2.179 61 R HA -0.124 4.216 4.340 0.000 0.000 0.238 61 R C -0.476 175.856 176.300 0.055 0.000 1.119 61 R CA 2.254 58.371 56.100 0.029 0.000 0.915 61 R CB -1.789 28.525 30.300 0.023 0.000 0.870 61 R HN 0.361 nan 8.270 nan 0.000 0.432 62 P HA -0.222 nan 4.420 nan 0.000 0.218 62 P C 1.177 178.542 177.300 0.108 0.000 1.165 62 P CA 1.755 64.900 63.100 0.075 0.000 0.922 62 P CB -0.219 31.514 31.700 0.055 0.000 0.794 63 L N -1.063 120.209 121.223 0.081 0.000 2.010 63 L HA -0.276 4.064 4.340 0.000 0.000 0.219 63 L C 2.286 179.302 176.870 0.244 0.000 1.077 63 L CA 2.031 56.927 54.840 0.093 0.000 0.773 63 L CB -1.162 40.941 42.059 0.073 0.000 0.892 63 L HN 0.046 nan 8.230 nan 0.000 0.436 64 K N -0.125 120.407 120.400 0.221 0.000 2.243 64 K HA 0.026 4.346 4.320 0.000 0.000 0.201 64 K C 2.224 178.971 176.600 0.245 0.000 1.051 64 K CA 0.778 57.238 56.287 0.288 0.000 0.970 64 K CB -0.264 32.234 32.500 -0.004 0.000 0.755 64 K HN 0.399 nan 8.250 nan 0.000 0.465 65 G N 2.116 111.010 108.800 0.156 0.000 2.469 65 G HA2 -0.343 3.617 3.960 0.000 0.000 0.219 65 G HA3 -0.343 3.617 3.960 0.000 0.000 0.219 65 G C 1.406 176.392 174.900 0.144 0.000 1.150 65 G CA 1.390 46.558 45.100 0.113 0.000 0.763 65 G HN 0.402 nan 8.290 nan 0.000 0.561 66 H N 0.068 119.201 119.070 0.104 0.000 2.256 66 H HA -0.110 4.446 4.556 0.000 0.000 0.299 66 H C 2.238 177.648 175.328 0.138 0.000 1.071 66 H CA 1.600 57.703 56.048 0.092 0.000 1.280 66 H CB -0.981 28.823 29.762 0.068 0.000 1.370 66 H HN 0.277 nan 8.280 nan 0.000 0.490 67 F N 1.448 121.603 119.950 0.342 0.000 2.098 67 F HA -0.458 4.069 4.527 0.000 0.000 0.285 67 F C 2.734 178.439 175.800 -0.159 0.000 1.096 67 F CA 3.166 61.265 58.000 0.166 0.000 1.301 67 F CB -1.051 38.033 39.000 0.141 0.000 0.934 67 F HN 0.497 nan 8.300 nan 0.000 0.508 68 A N -0.494 122.434 122.820 0.181 0.000 2.557 68 A HA -0.481 3.839 4.320 0.000 0.000 0.260 68 A C 1.997 179.574 177.584 -0.012 0.000 2.292 68 A CA 2.986 55.059 52.037 0.061 0.000 1.035 68 A CB -1.517 17.485 19.000 0.003 0.000 0.477 68 A HN 0.566 nan 8.150 nan 0.000 0.426 69 K N -0.016 120.322 120.400 -0.102 0.000 2.374 69 K HA 0.430 4.750 4.320 0.000 0.000 0.196 69 K C 0.291 176.766 176.600 -0.209 0.000 1.023 69 K CA 0.827 57.049 56.287 -0.108 0.000 1.103 69 K CB -0.422 32.030 32.500 -0.080 0.000 0.848 69 K HN 1.708 nan 8.250 nan 0.000 0.528 70 A N -0.351 122.206 122.820 -0.438 0.000 2.132 70 A HA -0.141 4.179 4.320 0.000 0.000 0.570 70 A C 0.546 177.891 177.584 -0.398 0.000 0.379 70 A CA 0.945 52.461 52.037 -0.870 0.000 0.549 70 A CB -1.145 17.643 19.000 -0.353 0.000 3.263 70 A HN 0.584 nan 8.150 nan 0.000 0.453 71 G N 0.892 109.559 108.800 -0.221 0.000 2.522 71 G HA2 0.702 4.662 3.960 0.000 0.000 0.177 71 G HA3 0.702 4.662 3.960 0.000 0.000 0.177 71 G C 0.715 175.732 174.900 0.196 0.000 1.298 71 G CA 1.204 46.354 45.100 0.083 0.000 0.670 71 G HN 2.519 nan 8.290 nan 0.000 0.664 72 V N -3.850 116.215 119.914 0.251 0.000 3.277 72 V HA 0.758 4.878 4.120 0.000 0.000 0.313 72 V C -1.404 174.682 176.094 -0.013 0.000 1.574 72 V CA -0.632 61.713 62.300 0.075 0.000 0.966 72 V CB 1.775 33.621 31.823 0.038 0.000 1.027 72 V HN 0.064 nan 8.190 nan 0.000 0.484 73 E N 2.442 122.611 120.200 -0.050 0.000 3.568 73 E HA 0.548 4.898 4.350 0.000 0.000 0.213 73 E C -2.802 173.727 176.600 -0.119 0.000 1.197 73 E CA -1.411 54.934 56.400 -0.092 0.000 1.126 73 E CB 1.595 31.228 29.700 -0.112 0.000 1.285 73 E HN 0.710 nan 8.360 nan 0.000 0.418 74 P HA 0.375 nan 4.420 nan 0.000 0.353 74 P C 0.261 177.596 177.300 0.059 0.000 1.120 74 P CA 0.073 63.101 63.100 -0.121 0.000 0.767 74 P CB 1.883 33.615 31.700 0.054 0.000 1.473 75 V N -5.036 115.111 119.914 0.388 0.000 3.487 75 V HA 0.261 4.381 4.120 0.000 0.000 0.263 75 V C 0.431 176.733 176.094 0.348 0.000 1.722 75 V CA -0.032 62.488 62.300 0.367 0.000 1.066 75 V CB -0.720 31.285 31.823 0.303 0.000 0.905 75 V HN 0.457 nan 8.190 nan 0.000 0.387 76 R N 2.002 122.767 120.500 0.442 0.000 2.272 76 R HA 0.769 5.109 4.340 0.000 0.000 0.334 76 R C -0.670 175.643 176.300 0.021 0.000 1.117 76 R CA -0.220 55.840 56.100 -0.067 0.000 0.966 76 R CB 1.003 30.901 30.300 -0.669 0.000 1.049 76 R HN 0.624 nan 8.270 nan 0.000 0.477 77 I N 3.818 124.397 120.570 0.015 0.000 2.827 77 I HA 0.513 4.683 4.170 0.000 0.000 0.298 77 I C -1.950 174.173 176.117 0.009 0.000 1.235 77 I CA -1.337 59.977 61.300 0.023 0.000 1.021 77 I CB 2.218 40.248 38.000 0.051 0.000 1.259 77 I HN 0.587 nan 8.210 nan 0.000 0.427 78 L N 5.096 126.324 121.223 0.009 0.000 3.041 78 L HA 0.574 4.914 4.340 0.000 0.000 0.278 78 L C -0.995 175.883 176.870 0.012 0.000 1.051 78 L CA -0.555 54.290 54.840 0.008 0.000 0.957 78 L CB 1.834 43.892 42.059 -0.001 0.000 1.538 78 L HN 0.735 nan 8.230 nan 0.000 0.393 79 R N 0.969 121.478 120.500 0.016 0.000 2.854 79 R HA 0.799 5.139 4.340 0.000 0.000 0.271 79 R C -1.652 174.661 176.300 0.022 0.000 0.994 79 R CA -0.413 55.700 56.100 0.022 0.000 0.945 79 R CB 2.288 32.605 30.300 0.030 0.000 1.194 79 R HN 0.614 nan 8.270 nan 0.000 0.476 80 E N 4.482 124.697 120.200 0.026 0.000 2.321 80 E HA 0.225 4.575 4.350 0.000 0.000 0.281 80 E C -0.979 175.639 176.600 0.029 0.000 0.910 80 E CA -0.647 55.768 56.400 0.025 0.000 0.770 80 E CB 0.846 30.558 29.700 0.020 0.000 1.225 80 E HN 0.561 nan 8.360 nan 0.000 0.417 81 I N 2.026 122.615 120.570 0.030 0.000 3.079 81 I HA 0.208 4.378 4.170 0.000 0.000 0.295 81 I C 0.849 176.964 176.117 -0.003 0.000 1.094 81 I CA -0.722 60.596 61.300 0.030 0.000 1.295 81 I CB 0.262 38.284 38.000 0.037 0.000 1.443 81 I HN 0.469 nan 8.210 nan 0.000 0.607 82 R N 1.590 122.067 120.500 -0.038 0.000 3.516 82 R HA -0.199 4.141 4.340 0.000 0.000 0.271 82 R C -1.151 175.105 176.300 -0.074 0.000 1.098 82 R CA 0.559 56.612 56.100 -0.078 0.000 0.732 82 R CB -2.487 27.793 30.300 -0.033 0.000 1.152 82 R HN 0.882 nan 8.270 nan 0.000 0.455 83 D N -1.620 118.731 120.400 -0.082 0.000 2.358 83 D HA 0.271 4.911 4.640 0.000 0.000 0.253 83 D C -0.201 176.100 176.300 0.002 0.000 1.288 83 D CA -0.734 53.251 54.000 -0.026 0.000 0.950 83 D CB 0.384 41.180 40.800 -0.007 0.000 1.197 83 D HN -0.080 nan 8.370 nan 0.000 0.550 84 F N 1.692 121.536 119.950 -0.177 0.000 2.539 84 F HA 0.247 4.774 4.527 -0.000 0.000 0.340 84 F C 0.499 176.258 175.800 -0.069 0.000 1.185 84 F CA -0.369 57.541 58.000 -0.150 0.000 1.333 84 F CB 0.605 39.535 39.000 -0.117 0.000 1.152 84 F HN 0.374 nan 8.300 nan 0.000 0.602 85 N N 4.702 122.940 118.700 -0.770 0.000 2.990 85 N HA 0.197 4.937 4.740 0.000 0.000 0.288 85 N C -2.372 172.700 175.510 -0.730 0.000 1.624 85 N CA -1.095 51.611 53.050 -0.573 0.000 0.961 85 N CB 0.451 38.704 38.487 -0.390 0.000 1.259 85 N HN 0.319 nan 8.380 nan 0.000 0.489 86 P HA 0.066 nan 4.420 nan 0.000 0.277 86 P C -0.322 176.889 177.300 -0.149 0.000 1.617 86 P CA 1.025 64.003 63.100 -0.204 0.000 0.829 86 P CB 0.295 32.010 31.700 0.025 0.000 1.774 87 E N -1.114 118.961 120.200 -0.208 0.000 2.299 87 E HA 0.469 4.819 4.350 0.000 0.000 0.260 87 E C -0.412 176.102 176.600 -0.144 0.000 1.288 87 E CA -0.453 55.868 56.400 -0.133 0.000 0.904 87 E CB 0.527 30.165 29.700 -0.104 0.000 1.562 87 E HN 0.017 nan 8.360 nan 0.000 0.462 88 G N 0.985 109.726 108.800 -0.098 0.000 5.021 88 G HA2 0.394 4.354 3.960 0.000 0.000 0.254 88 G HA3 0.394 4.354 3.960 0.000 0.000 0.254 88 G C -0.984 173.878 174.900 -0.064 0.000 0.932 88 G CA 0.228 45.278 45.100 -0.085 0.000 0.743 88 G HN 0.205 nan 8.290 nan 0.000 0.441 89 D N -0.461 119.899 120.400 -0.066 0.000 2.575 89 D HA 0.359 4.999 4.640 0.000 0.000 0.214 89 D C -1.432 174.833 176.300 -0.059 0.000 1.100 89 D CA -0.101 53.869 54.000 -0.050 0.000 0.790 89 D CB 1.264 42.041 40.800 -0.037 0.000 2.767 89 D HN -0.048 nan 8.370 nan 0.000 0.474 90 T N 2.072 116.590 114.554 -0.060 0.000 2.912 90 T HA 0.546 4.896 4.350 0.000 0.000 0.299 90 T C -0.001 174.659 174.700 -0.067 0.000 1.052 90 T CA -0.037 62.017 62.100 -0.076 0.000 0.996 90 T CB 1.776 70.579 68.868 -0.108 0.000 1.070 90 T HN 0.231 nan 8.240 nan 0.000 0.465 91 V N 3.177 123.049 119.914 -0.069 0.000 2.870 91 V HA 0.335 4.455 4.120 0.000 0.000 0.232 91 V C 0.923 176.978 176.094 -0.065 0.000 1.161 91 V CA 1.704 63.974 62.300 -0.051 0.000 1.204 91 V CB 0.118 31.924 31.823 -0.029 0.000 1.003 91 V HN 1.121 nan 8.190 nan 0.000 0.499 92 T N -0.909 113.600 114.554 -0.074 0.000 5.279 92 T HA -0.150 4.200 4.350 0.000 0.000 0.266 92 T C 0.727 175.427 174.700 0.001 0.000 2.220 92 T CA 0.869 62.929 62.100 -0.067 0.000 3.808 92 T CB -2.170 66.670 68.868 -0.047 0.000 0.179 92 T HN 1.208 nan 8.240 nan 0.000 0.894 93 V N -0.348 119.565 119.914 -0.002 0.000 3.244 93 V HA 0.018 4.138 4.120 0.000 0.000 0.273 93 V C 1.471 177.579 176.094 0.023 0.000 1.180 93 V CA 1.992 64.301 62.300 0.014 0.000 1.182 93 V CB -0.419 31.408 31.823 0.006 0.000 0.796 93 V HN 0.632 nan 8.190 nan 0.000 0.543 94 E N -1.610 118.604 120.200 0.024 0.000 2.349 94 E HA 0.112 4.462 4.350 0.000 0.000 0.230 94 E C 1.485 178.118 176.600 0.054 0.000 1.073 94 E CA 0.542 56.966 56.400 0.040 0.000 1.635 94 E CB -0.234 29.481 29.700 0.024 0.000 3.361 94 E HN 0.445 nan 8.360 nan 0.000 1.066 95 I N 1.625 122.188 120.570 -0.012 0.000 2.242 95 I HA -0.293 3.877 4.170 0.000 0.000 0.242 95 I C 1.043 177.174 176.117 0.022 0.000 0.998 95 I CA 1.916 63.151 61.300 -0.109 0.000 1.283 95 I CB -0.291 37.551 38.000 -0.264 0.000 0.985 95 I HN 0.043 nan 8.210 nan 0.000 0.415 96 F N 0.435 120.388 119.950 0.004 0.000 2.366 96 F HA 0.271 4.798 4.527 -0.000 0.000 0.366 96 F C 0.597 176.400 175.800 0.006 0.000 1.096 96 F CA -1.533 56.469 58.000 0.003 0.000 1.060 96 F CB 0.826 39.826 39.000 0.001 0.000 1.282 96 F HN -0.193 nan 8.300 nan 0.000 0.450 97 K N 7.112 127.646 120.400 0.224 0.000 2.350 97 K HA 0.265 4.585 4.320 0.000 0.000 0.279 97 K C -2.739 173.884 176.600 0.040 0.000 1.027 97 K CA -1.202 55.147 56.287 0.103 0.000 0.969 97 K CB 0.698 33.249 32.500 0.085 0.000 0.954 97 K HN 0.124 nan 8.250 nan 0.000 0.474 98 P HA 0.219 nan 4.420 nan 0.000 0.281 98 P C -0.085 177.223 177.300 0.014 0.000 1.281 98 P CA -0.022 63.086 63.100 0.014 0.000 0.811 98 P CB 0.787 32.510 31.700 0.038 0.000 1.154 99 G N -0.680 108.124 108.800 0.007 0.000 2.153 99 G HA2 -0.202 3.758 3.960 0.000 0.000 0.252 99 G HA3 -0.202 3.758 3.960 0.000 0.000 0.252 99 G C -0.154 174.737 174.900 -0.015 0.000 0.994 99 G CA 0.121 45.232 45.100 0.019 0.000 0.698 99 G HN 0.636 nan 8.290 nan 0.000 0.521 100 E N -0.810 119.360 120.200 -0.050 0.000 2.281 100 E HA 0.700 5.050 4.350 0.000 0.000 0.262 100 E C -0.084 176.450 176.600 -0.110 0.000 0.933 100 E CA -1.222 55.133 56.400 -0.075 0.000 0.809 100 E CB 1.353 30.998 29.700 -0.093 0.000 1.242 100 E HN 0.013 nan 8.360 nan 0.000 0.418 101 R N 0.987 121.422 120.500 -0.109 0.000 2.604 101 R HA 0.594 4.934 4.340 0.000 0.000 0.287 101 R C -0.806 175.404 176.300 -0.150 0.000 0.970 101 R CA -0.709 55.321 56.100 -0.116 0.000 0.946 101 R CB 1.736 31.987 30.300 -0.083 0.000 1.127 101 R HN 0.407 nan 8.270 nan 0.000 0.473 102 V N 1.234 121.056 119.914 -0.153 0.000 3.167 102 V HA 0.585 4.705 4.120 0.000 0.000 0.310 102 V C -1.396 174.633 176.094 -0.110 0.000 1.207 102 V CA -0.686 61.509 62.300 -0.176 0.000 1.059 102 V CB 2.819 34.495 31.823 -0.246 0.000 1.079 102 V HN 0.722 nan 8.190 nan 0.000 0.446 103 D N 1.089 121.437 120.400 -0.087 0.000 2.671 103 D HA 0.763 5.403 4.640 0.000 0.000 0.232 103 D C -1.356 174.924 176.300 -0.033 0.000 1.114 103 D CA -0.022 53.949 54.000 -0.049 0.000 0.858 103 D CB 2.348 43.130 40.800 -0.030 0.000 1.544 103 D HN 0.546 nan 8.370 nan 0.000 0.471 104 V N -0.022 119.879 119.914 -0.022 0.000 3.300 104 V HA 0.606 4.726 4.120 0.000 0.000 0.289 104 V C -0.387 175.704 176.094 -0.005 0.000 1.533 104 V CA -0.645 61.651 62.300 -0.006 0.000 1.059 104 V CB 2.179 33.997 31.823 -0.009 0.000 1.161 104 V HN 0.726 nan 8.190 nan 0.000 0.462 105 T N -0.627 113.928 114.554 0.002 0.000 2.665 105 T HA 0.895 5.245 4.350 0.000 0.000 0.303 105 T C -0.636 174.062 174.700 -0.002 0.000 1.334 105 T CA 0.338 62.436 62.100 -0.002 0.000 1.011 105 T CB 1.812 70.680 68.868 -0.000 0.000 1.573 105 T HN 2.008 nan 8.240 nan 0.000 0.492 106 G N 0.253 109.049 108.800 -0.006 0.000 2.430 106 G HA2 0.499 4.459 3.960 0.000 0.000 0.300 106 G HA3 0.499 4.459 3.960 0.000 0.000 0.300 106 G C -0.787 174.106 174.900 -0.011 0.000 1.330 106 G CA -0.231 44.863 45.100 -0.009 0.000 0.813 106 G HN 0.831 nan 8.290 nan 0.000 0.487 107 T N 1.157 115.703 114.554 -0.014 0.000 2.906 107 T HA 0.419 4.769 4.350 0.000 0.000 0.320 107 T C 0.524 175.216 174.700 -0.013 0.000 1.088 107 T CA 0.456 62.548 62.100 -0.013 0.000 1.120 107 T CB 0.646 69.506 68.868 -0.014 0.000 1.000 107 T HN 0.777 nan 8.240 nan 0.000 0.550 108 S N 2.393 118.084 115.700 -0.016 0.000 2.448 108 S HA 0.344 4.814 4.470 0.000 0.000 0.320 108 S C -0.048 174.540 174.600 -0.021 0.000 1.071 108 S CA -1.121 57.069 58.200 -0.018 0.000 1.113 108 S CB 0.793 63.980 63.200 -0.021 0.000 0.972 108 S HN 0.559 nan 8.310 nan 0.000 0.465 109 K N 1.832 122.223 120.400 -0.015 0.000 2.600 109 K HA -0.022 4.298 4.320 0.000 0.000 0.280 109 K C 0.780 177.366 176.600 -0.022 0.000 0.971 109 K CA 0.444 56.725 56.287 -0.011 0.000 1.053 109 K CB 0.154 32.650 32.500 -0.006 0.000 0.856 109 K HN 0.837 nan 8.250 nan 0.000 0.495 110 G N 3.890 112.680 108.800 -0.017 0.000 2.530 110 G HA2 0.097 4.058 3.960 0.000 0.000 0.313 110 G HA3 0.097 4.058 3.960 0.000 0.000 0.313 110 G C 0.307 175.188 174.900 -0.031 0.000 0.971 110 G CA -0.505 44.572 45.100 -0.038 0.000 1.237 110 G HN 0.587 nan 8.290 nan 0.000 0.446 111 R N 1.295 121.756 120.500 -0.065 0.000 0.843 111 R HA 0.242 4.582 4.340 0.000 0.000 0.055 111 R C 1.722 178.027 176.300 0.007 0.000 0.422 111 R CA 2.025 58.103 56.100 -0.036 0.000 2.130 111 R CB -0.294 29.974 30.300 -0.054 0.000 0.466 111 R HN 0.623 nan 8.270 nan 0.000 0.800 112 G N -3.102 105.688 108.800 -0.017 0.000 3.111 112 G HA2 0.376 4.336 3.960 0.000 0.000 0.158 112 G HA3 0.376 4.336 3.960 0.000 0.000 0.158 112 G C -0.976 173.837 174.900 -0.144 0.000 1.161 112 G CA -0.386 44.822 45.100 0.180 0.000 1.025 112 G HN 0.289 nan 8.290 nan 0.000 0.619 113 F N 1.469 121.492 119.950 0.123 0.000 2.811 113 F HA 0.645 5.172 4.527 0.000 0.000 0.342 113 F C 0.926 176.796 175.800 0.117 0.000 1.203 113 F CA -0.889 57.203 58.000 0.155 0.000 1.173 113 F CB 0.758 39.839 39.000 0.135 0.000 1.094 113 F HN 0.442 nan 8.300 nan 0.000 0.510 114 A N 0.865 123.794 122.820 0.182 0.000 2.396 114 A HA 0.590 4.910 4.320 0.000 0.000 0.279 114 A C 1.212 178.830 177.584 0.056 0.000 1.165 114 A CA 0.342 52.448 52.037 0.115 0.000 0.824 114 A CB -0.342 18.713 19.000 0.091 0.000 1.100 114 A HN 0.456 nan 8.150 nan 0.000 0.516 115 G N 0.974 109.810 108.800 0.060 0.000 2.268 115 G HA2 0.153 4.113 3.960 0.000 0.000 0.330 115 G HA3 0.153 4.113 3.960 0.000 0.000 0.330 115 G C 1.245 176.149 174.900 0.007 0.000 1.413 115 G CA 0.403 45.509 45.100 0.010 0.000 1.094 115 G HN 1.019 nan 8.290 nan 0.000 0.581 116 V N -0.067 119.804 119.914 -0.072 0.000 2.495 116 V HA -0.290 3.830 4.120 0.000 0.000 0.260 116 V C 2.724 179.025 176.094 0.346 0.000 1.097 116 V CA 2.113 64.326 62.300 -0.145 0.000 1.105 116 V CB -0.845 30.857 31.823 -0.201 0.000 0.678 116 V HN 0.450 nan 8.190 nan 0.000 0.469 117 M N -0.638 119.077 119.600 0.192 0.000 2.697 117 M HA -0.013 4.467 4.480 0.000 0.000 0.275 117 M C 1.636 178.055 176.300 0.198 0.000 1.103 117 M CA 1.641 57.048 55.300 0.178 0.000 1.077 117 M CB -0.822 31.837 32.600 0.098 0.000 1.180 117 M HN 0.223 nan 8.290 nan 0.000 0.513 118 K N -0.121 120.343 120.400 0.107 0.000 2.863 118 K HA -0.033 4.287 4.320 0.000 0.000 0.315 118 K C 1.338 177.969 176.600 0.051 0.000 1.051 118 K CA 0.133 56.457 56.287 0.062 0.000 1.028 118 K CB -0.091 32.425 32.500 0.026 0.000 1.129 118 K HN 0.256 nan 8.250 nan 0.000 0.459 119 R N -1.073 119.366 120.500 -0.101 0.000 1.227 119 R HA -0.224 4.116 4.340 0.000 0.000 0.022 119 R C 0.514 176.769 176.300 -0.075 0.000 0.961 119 R CA 2.344 58.236 56.100 -0.346 0.000 1.953 119 R CB -1.566 28.401 30.300 -0.556 0.000 0.169 119 R HN 0.743 nan 8.270 nan 0.000 0.722 120 W N 2.230 123.415 121.300 -0.192 0.000 2.568 120 W HA 0.504 5.164 4.660 0.000 0.000 0.396 120 W C 0.822 177.348 176.519 0.011 0.000 1.554 120 W CA -0.487 56.814 57.345 -0.073 0.000 1.605 120 W CB -0.651 28.777 29.460 -0.053 0.000 1.543 120 W HN 0.404 nan 8.180 nan 0.000 0.692 121 N N -0.631 117.712 118.700 -0.595 0.000 2.216 121 N HA 0.039 4.779 4.740 0.000 0.000 0.261 121 N C -0.579 174.247 175.510 -1.140 0.000 1.300 121 N CA -0.167 52.433 53.050 -0.750 0.000 0.938 121 N CB -0.215 37.963 38.487 -0.515 0.000 1.042 121 N HN 0.157 nan 8.380 nan 0.000 0.438 122 F N 0.067 119.322 119.950 -1.158 0.000 1.891 122 F HA -0.184 4.343 4.527 0.000 0.000 0.205 122 F C 0.358 176.020 175.800 -0.230 0.000 0.957 122 F CA -0.232 57.376 58.000 -0.654 0.000 0.612 122 F CB -1.460 37.155 39.000 -0.641 0.000 0.630 122 F HN 0.232 nan 8.300 nan 0.000 0.712 123 A N 4.741 127.558 122.820 -0.006 0.000 2.476 123 A HA 0.501 4.821 4.320 0.000 0.000 0.275 123 A C 1.360 179.010 177.584 0.110 0.000 1.133 123 A CA 0.134 52.198 52.037 0.045 0.000 0.797 123 A CB -0.641 18.324 19.000 -0.057 0.000 1.081 123 A HN 1.981 nan 8.150 nan 0.000 0.510 124 G N 2.895 111.807 108.800 0.186 0.000 2.561 124 G HA2 -0.020 3.940 3.960 0.000 0.000 0.451 124 G HA3 -0.020 3.940 3.960 0.000 0.000 0.451 124 G C 0.953 175.870 174.900 0.029 0.000 1.381 124 G CA 0.782 45.945 45.100 0.105 0.000 0.942 124 G HN 1.663 nan 8.290 nan 0.000 0.518 125 G N 0.094 108.797 108.800 -0.161 0.000 2.829 125 G HA2 0.745 4.705 3.960 0.000 0.000 0.173 125 G HA3 0.745 4.705 3.960 0.000 0.000 0.173 125 G C -2.233 172.652 174.900 -0.024 0.000 1.476 125 G CA 0.431 45.411 45.100 -0.201 0.000 1.072 125 G HN 0.859 nan 8.290 nan 0.000 0.577 126 P HA 0.489 nan 4.420 nan 0.000 0.296 126 P C -2.014 175.394 177.300 0.181 0.000 1.287 126 P CA -0.411 62.763 63.100 0.124 0.000 0.995 126 P CB 3.294 35.029 31.700 0.059 0.000 1.423 127 D N -1.626 118.854 120.400 0.134 0.000 2.890 127 D HA 0.489 5.129 4.640 0.000 0.000 0.233 127 D C -0.005 176.335 176.300 0.067 0.000 1.306 127 D CA 0.268 54.315 54.000 0.079 0.000 0.929 127 D CB 1.220 41.973 40.800 -0.078 0.000 1.512 127 D HN 0.557 nan 8.370 nan 0.000 0.568 128 S N 2.421 118.192 115.700 0.118 0.000 7.430 128 S HA -0.172 4.298 4.470 0.000 0.000 0.035 128 S C 1.216 175.902 174.600 0.144 0.000 1.546 128 S CA -0.079 58.186 58.200 0.108 0.000 0.919 128 S CB -1.089 62.169 63.200 0.096 0.000 0.727 128 S HN 0.514 nan 8.310 nan 0.000 0.538 129 H N 3.409 122.493 119.070 0.024 0.000 2.538 129 H HA 0.256 4.812 4.556 0.000 0.000 0.294 129 H C 1.124 176.476 175.328 0.040 0.000 1.083 129 H CA 0.884 56.948 56.048 0.027 0.000 1.233 129 H CB -0.339 29.439 29.762 0.026 0.000 1.360 129 H HN 0.816 nan 8.280 nan 0.000 0.571 130 G N -1.073 107.843 108.800 0.194 0.000 2.731 130 G HA2 0.518 4.478 3.960 0.000 0.000 0.298 130 G HA3 0.518 4.478 3.960 0.000 0.000 0.298 130 G C -0.207 174.778 174.900 0.143 0.000 1.424 130 G CA 0.084 45.275 45.100 0.152 0.000 1.029 130 G HN 0.179 nan 8.290 nan 0.000 0.518 131 A N 1.420 124.315 122.820 0.125 0.000 2.701 131 A HA 0.285 4.605 4.320 0.000 0.000 0.241 131 A C 0.533 178.170 177.584 0.088 0.000 1.231 131 A CA -0.131 51.966 52.037 0.099 0.000 1.003 131 A CB -0.092 18.949 19.000 0.069 0.000 1.281 131 A HN 0.763 nan 8.150 nan 0.000 0.600 132 H N 0.882 119.949 119.070 -0.004 0.000 2.983 132 H HA 0.289 4.845 4.556 0.000 0.000 0.222 132 H C 0.003 175.261 175.328 -0.117 0.000 1.828 132 H CA 0.551 56.576 56.048 -0.038 0.000 1.309 132 H CB -0.056 29.696 29.762 -0.016 0.000 1.644 132 H HN 0.186 nan 8.280 nan 0.000 0.561 133 K N 1.495 121.771 120.400 -0.207 0.000 2.319 133 K HA -0.069 4.251 4.320 0.000 0.000 0.119 133 K C 0.185 176.650 176.600 -0.225 0.000 1.477 133 K CA -0.152 55.809 56.287 -0.542 0.000 0.670 133 K CB -0.904 30.897 32.500 -1.165 0.000 2.900 133 K HN 0.504 nan 8.250 nan 0.000 0.679 134 I N 3.349 123.933 120.570 0.024 0.000 2.741 134 I HA -0.436 3.734 4.170 0.000 0.000 0.133 134 I C 1.456 177.749 176.117 0.294 0.000 0.884 134 I CA 1.741 63.126 61.300 0.141 0.000 2.774 134 I CB -0.152 37.895 38.000 0.078 0.000 0.560 134 I HN 0.508 nan 8.210 nan 0.000 0.352 135 H N 2.928 122.118 119.070 0.200 0.000 2.876 135 H HA -0.266 4.290 4.556 0.000 0.000 0.089 135 H C 0.551 175.969 175.328 0.150 0.000 0.604 135 H CA 2.252 58.392 56.048 0.154 0.000 1.675 135 H CB -0.352 29.473 29.762 0.105 0.000 1.917 135 H HN 0.750 nan 8.280 nan 0.000 0.923 136 R N 2.708 123.385 120.500 0.295 0.000 2.854 136 R HA 0.694 5.034 4.340 0.000 0.000 0.271 136 R C -0.290 176.289 176.300 0.465 0.000 0.996 136 R CA -0.208 55.952 56.100 0.100 0.000 0.961 136 R CB 1.911 32.248 30.300 0.061 0.000 1.182 136 R HN 0.760 nan 8.270 nan 0.000 0.479 137 H N -2.699 116.405 119.070 0.057 0.000 2.868 137 H HA 0.342 4.898 4.556 0.000 0.000 0.278 137 H C -2.947 172.380 175.328 -0.002 0.000 1.454 137 H CA -1.818 54.245 56.048 0.026 0.000 1.145 137 H CB -0.306 29.467 29.762 0.019 0.000 1.808 137 H HN 0.636 nan 8.280 nan 0.000 0.500 138 P HA 0.034 nan 4.420 nan 0.000 0.263 138 P C 0.822 178.073 177.300 -0.082 0.000 1.195 138 P CA 0.783 63.857 63.100 -0.043 0.000 0.762 138 P CB 0.424 32.112 31.700 -0.021 0.000 0.799 139 G N 3.101 111.789 108.800 -0.186 0.000 2.311 139 G HA2 0.046 4.006 3.960 0.000 0.000 0.274 139 G HA3 0.046 4.006 3.960 0.000 0.000 0.274 139 G C -0.003 174.832 174.900 -0.109 0.000 1.511 139 G CA -0.056 44.940 45.100 -0.174 0.000 1.041 139 G HN 0.641 nan 8.290 nan 0.000 0.527 140 S N -1.270 114.366 115.700 -0.106 0.000 2.621 140 S HA 0.516 4.986 4.470 0.000 0.000 0.302 140 S C 0.574 175.142 174.600 -0.055 0.000 1.093 140 S CA -0.639 57.525 58.200 -0.060 0.000 1.017 140 S CB 1.104 64.278 63.200 -0.043 0.000 1.077 140 S HN 0.722 nan 8.310 nan 0.000 0.517 141 I N 0.518 121.075 120.570 -0.023 0.000 3.817 141 I HA 0.627 4.797 4.170 0.000 0.000 0.325 141 I C 0.658 176.798 176.117 0.040 0.000 1.550 141 I CA -0.496 60.806 61.300 0.004 0.000 1.100 141 I CB -0.283 37.716 38.000 -0.001 0.000 1.216 141 I HN 0.800 nan 8.210 nan 0.000 0.481 142 G N 2.263 111.078 108.800 0.025 0.000 2.217 142 G HA2 0.078 4.038 3.960 0.000 0.000 0.126 142 G HA3 0.078 4.038 3.960 0.000 0.000 0.126 142 G C -1.687 173.223 174.900 0.018 0.000 1.293 142 G CA -0.058 45.065 45.100 0.039 0.000 1.219 142 G HN 0.643 nan 8.290 nan 0.000 0.477 143 N N -1.504 117.209 118.700 0.022 0.000 4.200 143 N HA 0.298 5.038 4.740 0.000 0.000 0.224 143 N C -0.569 174.949 175.510 0.013 0.000 1.298 143 N CA -0.177 52.880 53.050 0.012 0.000 0.795 143 N CB 0.132 38.622 38.487 0.005 0.000 1.495 143 N HN 1.131 nan 8.380 nan 0.000 0.442 144 R N 0.518 121.023 120.500 0.008 0.000 2.484 144 R HA 0.167 4.507 4.340 0.000 0.000 0.293 144 R C -0.445 175.859 176.300 0.007 0.000 1.023 144 R CA -0.092 56.013 56.100 0.007 0.000 1.037 144 R CB 0.098 30.401 30.300 0.005 0.000 0.951 144 R HN 0.561 nan 8.270 nan 0.000 0.418 145 K N 1.263 121.668 120.400 0.008 0.000 2.850 145 K HA -0.258 4.062 4.320 0.000 0.000 0.254 145 K C 0.572 177.177 176.600 0.008 0.000 0.991 145 K CA 1.809 58.101 56.287 0.008 0.000 0.751 145 K CB -2.027 30.477 32.500 0.006 0.000 1.215 145 K HN 0.854 nan 8.250 nan 0.000 0.473 146 T N 0.365 114.924 114.554 0.009 0.000 2.671 146 T HA -0.034 4.316 4.350 0.000 0.000 0.250 146 T C -0.603 174.105 174.700 0.014 0.000 1.068 146 T CA 1.429 63.533 62.100 0.007 0.000 1.177 146 T CB -0.436 68.433 68.868 0.002 0.000 0.876 146 T HN 0.262 nan 8.240 nan 0.000 0.405 147 P HA 0.261 nan 4.420 nan 0.000 0.259 147 P C 0.579 177.897 177.300 0.030 0.000 1.233 147 P CA 0.525 63.647 63.100 0.036 0.000 0.827 147 P CB 0.121 31.860 31.700 0.066 0.000 1.154 148 G N 1.869 110.683 108.800 0.023 0.000 2.417 148 G HA2 -0.068 3.892 3.960 0.000 0.000 0.291 148 G HA3 -0.068 3.892 3.960 0.000 0.000 0.291 148 G C -0.050 174.862 174.900 0.019 0.000 1.094 148 G CA 0.257 45.368 45.100 0.017 0.000 1.146 148 G HN 0.710 nan 8.290 nan 0.000 0.519 149 R N -3.265 117.250 120.500 0.024 0.000 3.975 149 R HA 0.371 4.711 4.340 0.000 0.000 0.248 149 R C -1.257 175.062 176.300 0.032 0.000 0.848 149 R CA -0.078 56.035 56.100 0.022 0.000 0.718 149 R CB -0.398 29.912 30.300 0.017 0.000 1.776 149 R HN 1.089 nan 8.270 nan 0.000 0.427 150 V N 1.643 121.570 119.914 0.022 0.000 2.407 150 V HA 0.403 4.523 4.120 0.000 0.000 0.278 150 V C 0.298 176.407 176.094 0.026 0.000 1.037 150 V CA -0.431 61.883 62.300 0.022 0.000 0.900 150 V CB 0.913 32.731 31.823 -0.009 0.000 0.983 150 V HN 0.569 nan 8.190 nan 0.000 0.459 151 Y N 5.477 125.765 120.300 -0.021 0.000 2.321 151 Y HA -0.039 4.511 4.550 -0.000 0.000 0.434 151 Y C 1.494 177.385 175.900 -0.015 0.000 1.273 151 Y CA 1.230 59.318 58.100 -0.020 0.000 1.962 151 Y CB 0.541 38.985 38.460 -0.027 0.000 1.659 151 Y HN 0.709 nan 8.280 nan 0.000 0.726 152 K N -0.914 118.061 120.400 -2.376 0.000 2.585 152 K HA 0.343 4.663 4.320 0.000 0.000 0.210 152 K C -0.164 175.998 176.600 -0.729 0.000 1.294 152 K CA 0.571 56.133 56.287 -1.208 0.000 1.025 152 K CB 0.753 32.803 32.500 -0.748 0.000 1.076 152 K HN 0.576 nan 8.250 nan 0.000 0.613 153 G N 1.541 110.022 108.800 -0.532 0.000 5.364 153 G HA2 0.124 4.084 3.960 0.000 0.000 0.220 153 G HA3 0.124 4.084 3.960 0.000 0.000 0.220 153 G C -1.177 173.850 174.900 0.211 0.000 0.838 153 G CA -0.593 44.531 45.100 0.040 0.000 0.727 153 G HN 0.191 nan 8.290 nan 0.000 0.303 154 K N 0.842 121.378 120.400 0.226 0.000 2.098 154 K HA 0.676 4.996 4.320 0.000 0.000 0.257 154 K C 0.430 177.056 176.600 0.043 0.000 0.999 154 K CA -0.879 55.486 56.287 0.130 0.000 0.924 154 K CB 1.050 33.610 32.500 0.100 0.000 1.028 154 K HN -0.145 nan 8.250 nan 0.000 0.466 155 K N 0.644 121.049 120.400 0.009 0.000 2.544 155 K HA -0.030 4.290 4.320 0.000 0.000 0.274 155 K C -0.035 176.532 176.600 -0.056 0.000 0.962 155 K CA 0.258 56.540 56.287 -0.009 0.000 0.946 155 K CB -0.280 32.196 32.500 -0.041 0.000 0.905 155 K HN 0.813 nan 8.250 nan 0.000 0.521 156 M N -0.310 119.275 119.600 -0.024 0.000 2.471 156 M HA 0.360 4.840 4.480 0.000 0.000 0.284 156 M C -1.291 175.027 176.300 0.029 0.000 1.203 156 M CA -0.549 54.752 55.300 0.003 0.000 0.915 156 M CB 1.848 34.500 32.600 0.087 0.000 1.734 156 M HN 0.742 nan 8.290 nan 0.000 0.485 157 A N 2.058 124.889 122.820 0.019 0.000 2.582 157 A HA 0.483 4.803 4.320 0.000 0.000 0.248 157 A C 0.966 178.698 177.584 0.247 0.000 1.127 157 A CA 1.116 53.195 52.037 0.070 0.000 0.822 157 A CB -1.292 17.753 19.000 0.076 0.000 1.069 157 A HN 2.494 nan 8.150 nan 0.000 0.522 158 G N -1.495 107.455 108.800 0.249 0.000 2.693 158 G HA2 -0.028 3.932 3.960 0.000 0.000 0.226 158 G HA3 -0.028 3.932 3.960 0.000 0.000 0.226 158 G C -0.031 174.979 174.900 0.184 0.000 1.354 158 G CA 0.593 45.882 45.100 0.314 0.000 0.873 158 G HN 2.363 nan 8.290 nan 0.000 0.562 159 H N -0.323 118.411 119.070 -0.560 0.000 3.188 159 H HA 0.126 4.682 4.556 0.000 0.000 0.255 159 H C -0.004 175.062 175.328 -0.435 0.000 0.815 159 H CA 2.124 57.568 56.048 -1.008 0.000 1.436 159 H CB -0.431 28.900 29.762 -0.717 0.000 1.378 159 H HN 0.649 nan 8.280 nan 0.000 0.510 160 Y N 3.195 123.126 120.300 -0.616 0.000 2.911 160 Y HA 0.256 4.806 4.550 -0.000 0.000 0.257 160 Y C 0.882 176.570 175.900 -0.354 0.000 0.920 160 Y CA 0.225 58.102 58.100 -0.372 0.000 1.134 160 Y CB 1.053 39.405 38.460 -0.180 0.000 1.200 160 Y HN 0.752 nan 8.280 nan 0.000 0.625 161 G N -0.532 108.010 108.800 -0.429 0.000 2.310 161 G HA2 0.313 4.273 3.960 0.000 0.000 0.185 161 G HA3 0.313 4.273 3.960 0.000 0.000 0.185 161 G C 0.448 175.203 174.900 -0.241 0.000 1.460 161 G CA 0.336 45.286 45.100 -0.251 0.000 0.660 161 G HN 0.307 nan 8.290 nan 0.000 1.081 162 A N 1.940 124.519 122.820 -0.402 0.000 3.037 162 A HA 0.582 4.902 4.320 0.000 0.000 0.272 162 A C 0.495 178.017 177.584 -0.104 0.000 1.723 162 A CA 0.124 52.069 52.037 -0.152 0.000 1.413 162 A CB -0.555 18.471 19.000 0.043 0.000 1.112 162 A HN 0.423 nan 8.150 nan 0.000 0.606 163 E N 0.506 120.653 120.200 -0.088 0.000 2.421 163 E HA 0.558 4.908 4.350 0.000 0.000 0.265 163 E C -0.998 175.582 176.600 -0.032 0.000 0.990 163 E CA -0.981 55.386 56.400 -0.055 0.000 0.874 163 E CB 0.839 30.497 29.700 -0.069 0.000 1.646 163 E HN 0.262 nan 8.360 nan 0.000 0.451 164 R N 0.160 120.646 120.500 -0.022 0.000 2.771 164 R HA 0.721 5.061 4.340 0.000 0.000 0.274 164 R C -1.274 175.020 176.300 -0.010 0.000 0.987 164 R CA -0.537 55.555 56.100 -0.014 0.000 0.908 164 R CB 1.530 31.824 30.300 -0.010 0.000 1.213 164 R HN 0.509 nan 8.270 nan 0.000 0.468 165 V N -0.589 119.320 119.914 -0.008 0.000 3.252 165 V HA 0.505 4.625 4.120 0.000 0.000 0.294 165 V C -0.759 175.332 176.094 -0.005 0.000 1.661 165 V CA -0.816 61.482 62.300 -0.004 0.000 1.030 165 V CB 1.442 33.264 31.823 -0.002 0.000 1.131 165 V HN 0.921 nan 8.190 nan 0.000 0.480 166 T N -0.695 113.857 114.554 -0.003 0.000 2.838 166 T HA 0.807 5.157 4.350 0.000 0.000 0.292 166 T C -1.865 172.831 174.700 -0.008 0.000 1.113 166 T CA -0.370 61.727 62.100 -0.005 0.000 1.008 166 T CB 1.959 70.825 68.868 -0.003 0.000 1.259 166 T HN 0.790 nan 8.240 nan 0.000 0.520 167 V N 3.484 123.391 119.914 -0.012 0.000 2.604 167 V HA 0.468 4.588 4.120 0.000 0.000 0.305 167 V C 0.733 176.815 176.094 -0.019 0.000 1.043 167 V CA -0.782 61.508 62.300 -0.016 0.000 0.888 167 V CB 1.698 33.508 31.823 -0.021 0.000 0.995 167 V HN 0.986 nan 8.190 nan 0.000 0.429 168 M N 2.037 121.625 119.600 -0.020 0.000 1.712 168 M HA 0.096 4.576 4.480 0.000 0.000 0.092 168 M C 1.023 177.303 176.300 -0.032 0.000 0.945 168 M CA 0.649 55.935 55.300 -0.023 0.000 0.612 168 M CB -0.092 32.496 32.600 -0.021 0.000 0.611 168 M HN 0.751 nan 8.290 nan 0.000 0.323 169 N N 0.481 119.159 118.700 -0.036 0.000 2.374 169 N HA 0.296 5.036 4.740 0.000 0.000 0.241 169 N C -1.471 174.006 175.510 -0.055 0.000 1.262 169 N CA -0.076 52.945 53.050 -0.048 0.000 0.880 169 N CB 0.450 38.908 38.487 -0.048 0.000 1.105 169 N HN 0.400 nan 8.380 nan 0.000 0.438 170 L N -1.546 119.636 121.223 -0.069 0.000 2.765 170 L HA 0.578 4.918 4.340 0.000 0.000 0.263 170 L C -1.246 175.565 176.870 -0.098 0.000 1.068 170 L CA -1.149 53.645 54.840 -0.077 0.000 0.903 170 L CB 1.589 43.606 42.059 -0.070 0.000 1.512 170 L HN 0.334 nan 8.230 nan 0.000 0.404 171 E N 0.706 120.841 120.200 -0.108 0.000 2.191 171 E HA 0.274 4.624 4.350 0.000 0.000 0.278 171 E C 0.531 177.054 176.600 -0.128 0.000 0.972 171 E CA -0.152 56.172 56.400 -0.128 0.000 0.804 171 E CB 2.334 31.939 29.700 -0.158 0.000 1.110 171 E HN 0.657 nan 8.360 nan 0.000 0.394 172 V N 3.005 122.837 119.914 -0.136 0.000 3.141 172 V HA -0.124 3.996 4.120 0.000 0.000 0.265 172 V C 1.987 178.032 176.094 -0.082 0.000 1.126 172 V CA 1.371 63.595 62.300 -0.127 0.000 1.141 172 V CB -0.901 30.831 31.823 -0.151 0.000 0.743 172 V HN 0.619 nan 8.190 nan 0.000 0.492 173 V N 0.602 120.456 119.914 -0.100 0.000 0.776 173 V HA -0.488 3.632 4.120 0.000 0.000 0.095 173 V C 0.494 176.590 176.094 0.004 0.000 1.188 173 V CA 2.931 65.183 62.300 -0.080 0.000 3.125 173 V CB -1.602 30.164 31.823 -0.094 0.000 0.481 173 V HN 1.071 nan 8.190 nan 0.000 0.399 174 D N -1.414 118.994 120.400 0.013 0.000 2.756 174 D HA 0.610 5.250 4.640 0.000 0.000 0.226 174 D C -0.753 175.572 176.300 0.040 0.000 1.186 174 D CA 0.087 54.112 54.000 0.042 0.000 0.845 174 D CB 2.322 43.157 40.800 0.059 0.000 1.610 174 D HN 1.392 nan 8.370 nan 0.000 0.465 175 V N 1.665 121.608 119.914 0.049 0.000 2.384 175 V HA 0.582 4.702 4.120 0.000 0.000 0.287 175 V C -0.454 175.667 176.094 0.045 0.000 1.020 175 V CA -0.738 61.593 62.300 0.053 0.000 0.850 175 V CB 1.397 33.258 31.823 0.062 0.000 0.987 175 V HN 0.645 nan 8.190 nan 0.000 0.436 176 I N 8.729 129.325 120.570 0.043 0.000 2.412 176 I HA 0.490 4.660 4.170 0.000 0.000 0.279 176 I C -1.491 174.646 176.117 0.034 0.000 1.063 176 I CA -2.655 58.666 61.300 0.035 0.000 1.193 176 I CB 2.202 40.221 38.000 0.031 0.000 1.370 176 I HN 0.503 nan 8.210 nan 0.000 0.479 177 P HA -0.148 nan 4.420 nan 0.000 0.219 177 P C 0.547 177.859 177.300 0.021 0.000 1.146 177 P CA 1.313 64.429 63.100 0.027 0.000 0.808 177 P CB 0.736 32.451 31.700 0.025 0.000 0.779 178 E N 0.958 121.170 120.200 0.020 0.000 2.086 178 E HA -0.056 4.294 4.350 0.000 0.000 0.223 178 E C 0.647 177.258 176.600 0.018 0.000 0.881 178 E CA 0.580 56.990 56.400 0.017 0.000 1.137 178 E CB -1.217 28.492 29.700 0.016 0.000 0.985 178 E HN 0.174 nan 8.360 nan 0.000 0.559 179 E N 2.389 122.601 120.200 0.019 0.000 2.562 179 E HA -0.088 4.262 4.350 0.000 0.000 0.241 179 E C -0.493 176.122 176.600 0.025 0.000 1.136 179 E CA 0.130 56.542 56.400 0.021 0.000 0.952 179 E CB -1.086 28.627 29.700 0.021 0.000 0.975 179 E HN 0.250 nan 8.360 nan 0.000 0.494 180 N N 3.869 122.583 118.700 0.024 0.000 2.316 180 N HA -0.087 4.653 4.740 0.000 0.000 0.296 180 N C -0.614 174.915 175.510 0.033 0.000 1.291 180 N CA 0.424 53.491 53.050 0.027 0.000 1.096 180 N CB -0.148 38.352 38.487 0.022 0.000 1.494 180 N HN 0.279 nan 8.380 nan 0.000 0.486 181 L N 1.610 122.854 121.223 0.036 0.000 2.376 181 L HA 0.693 5.033 4.340 0.000 0.000 0.258 181 L C -0.679 176.217 176.870 0.044 0.000 1.013 181 L CA -0.850 54.012 54.840 0.037 0.000 0.822 181 L CB 2.188 44.265 42.059 0.030 0.000 1.388 181 L HN 0.077 nan 8.230 nan 0.000 0.413 182 L N 1.802 123.052 121.223 0.044 0.000 2.482 182 L HA 0.546 4.886 4.340 0.000 0.000 0.263 182 L C -1.627 175.258 176.870 0.025 0.000 0.957 182 L CA -0.608 54.258 54.840 0.043 0.000 0.836 182 L CB 2.100 44.199 42.059 0.065 0.000 1.324 182 L HN 0.376 nan 8.230 nan 0.000 0.406 183 L N 5.493 126.727 121.223 0.017 0.000 2.275 183 L HA 0.418 4.758 4.340 0.000 0.000 0.288 183 L C 0.608 177.469 176.870 -0.016 0.000 1.046 183 L CA -0.158 54.685 54.840 0.004 0.000 0.805 183 L CB 1.341 43.406 42.059 0.011 0.000 1.193 183 L HN 0.596 nan 8.230 nan 0.000 0.426 184 V N 0.586 120.483 119.914 -0.028 0.000 3.382 184 V HA 0.224 4.344 4.120 0.000 0.000 0.296 184 V C 0.636 176.691 176.094 -0.065 0.000 1.529 184 V CA -0.594 61.675 62.300 -0.052 0.000 1.048 184 V CB -0.177 31.615 31.823 -0.052 0.000 0.878 184 V HN 0.895 nan 8.190 nan 0.000 0.442 185 K N 1.585 121.954 120.400 -0.053 0.000 5.393 185 K HA -0.125 4.195 4.320 0.000 0.000 0.381 185 K C -0.425 176.142 176.600 -0.054 0.000 1.015 185 K CA 1.121 57.374 56.287 -0.057 0.000 1.190 185 K CB -1.541 30.908 32.500 -0.085 0.000 1.752 185 K HN 1.181 nan 8.250 nan 0.000 0.409 186 G N 1.304 110.080 108.800 -0.040 0.000 2.619 186 G HA2 0.694 4.654 3.960 0.000 0.000 0.296 186 G HA3 0.694 4.654 3.960 0.000 0.000 0.296 186 G C 0.371 175.254 174.900 -0.029 0.000 1.334 186 G CA -0.297 44.781 45.100 -0.037 0.000 0.934 186 G HN 0.722 nan 8.290 nan 0.000 0.476 187 A N 0.347 123.150 122.820 -0.028 0.000 2.207 187 A HA 0.322 4.642 4.320 0.000 0.000 0.205 187 A C 1.417 178.990 177.584 -0.019 0.000 1.310 187 A CA 0.522 52.544 52.037 -0.024 0.000 0.926 187 A CB -1.040 17.945 19.000 -0.024 0.000 0.778 187 A HN 1.653 nan 8.150 nan 0.000 0.497 188 V N -0.432 119.471 119.914 -0.018 0.000 5.114 188 V HA -0.177 3.943 4.120 0.000 0.000 0.239 188 V C -1.803 174.284 176.094 -0.013 0.000 0.680 188 V CA 0.493 62.785 62.300 -0.013 0.000 0.660 188 V CB -1.956 29.860 31.823 -0.011 0.000 0.454 188 V HN 0.730 nan 8.190 nan 0.000 0.752 189 P HA 0.193 nan 4.420 nan 0.000 0.253 189 P C 0.917 178.211 177.300 -0.011 0.000 1.159 189 P CA 2.067 65.160 63.100 -0.012 0.000 0.779 189 P CB 0.175 31.868 31.700 -0.012 0.000 0.745 190 G N 4.145 112.939 108.800 -0.011 0.000 2.846 190 G HA2 -0.174 3.786 3.960 0.000 0.000 0.660 190 G HA3 -0.174 3.786 3.960 0.000 0.000 0.660 190 G C -2.625 172.270 174.900 -0.009 0.000 1.464 190 G CA -0.718 44.376 45.100 -0.010 0.000 0.891 190 G HN 0.333 nan 8.290 nan 0.000 0.552 191 P HA -0.043 nan 4.420 nan 0.000 0.287 191 P C 0.354 177.651 177.300 -0.005 0.000 1.744 191 P CA 1.253 64.350 63.100 -0.004 0.000 1.448 191 P CB 0.125 31.824 31.700 -0.003 0.000 0.907 192 N N -3.687 115.011 118.700 -0.003 0.000 3.127 192 N HA 0.333 5.073 4.740 0.000 0.000 0.239 192 N C -0.510 175.000 175.510 -0.000 0.000 1.407 192 N CA -0.191 52.858 53.050 -0.002 0.000 0.891 192 N CB 0.669 39.156 38.487 -0.000 0.000 1.447 192 N HN 0.682 nan 8.380 nan 0.000 0.507 193 G N -0.908 107.892 108.800 0.001 0.000 2.350 193 G HA2 0.284 4.244 3.960 0.000 0.000 0.298 193 G HA3 0.284 4.244 3.960 0.000 0.000 0.298 193 G C 0.372 175.271 174.900 -0.002 0.000 1.037 193 G CA 0.951 46.053 45.100 0.004 0.000 1.074 193 G HN 1.330 nan 8.290 nan 0.000 0.511 194 G N -1.142 107.650 108.800 -0.014 0.000 2.474 194 G HA2 0.567 4.527 3.960 0.000 0.000 0.234 194 G HA3 0.567 4.527 3.960 0.000 0.000 0.234 194 G C -1.485 173.389 174.900 -0.045 0.000 1.204 194 G CA -0.471 44.613 45.100 -0.026 0.000 0.939 194 G HN 0.785 nan 8.290 nan 0.000 0.491 195 L N 0.978 122.174 121.223 -0.046 0.000 2.322 195 L HA 0.857 5.197 4.340 0.000 0.000 0.281 195 L C -0.508 176.340 176.870 -0.037 0.000 1.014 195 L CA -0.491 54.316 54.840 -0.055 0.000 0.815 195 L CB 1.074 43.087 42.059 -0.077 0.000 1.247 195 L HN 0.402 nan 8.230 nan 0.000 0.421 196 V N 4.079 123.972 119.914 -0.034 0.000 3.202 196 V HA 0.616 4.736 4.120 0.000 0.000 0.306 196 V C -1.042 175.047 176.094 -0.009 0.000 1.283 196 V CA -0.637 61.652 62.300 -0.017 0.000 1.065 196 V CB 2.968 34.786 31.823 -0.009 0.000 1.079 196 V HN 0.644 nan 8.190 nan 0.000 0.448 197 I N -0.070 120.504 120.570 0.006 0.000 3.004 197 I HA 0.800 4.970 4.170 0.000 0.000 0.305 197 I C -0.764 175.380 176.117 0.045 0.000 1.312 197 I CA -0.905 60.410 61.300 0.025 0.000 0.992 197 I CB 1.688 39.699 38.000 0.018 0.000 1.282 197 I HN 0.238 nan 8.210 nan 0.000 0.449 198 V N 2.597 122.564 119.914 0.088 0.000 2.823 198 V HA 0.900 5.020 4.120 0.000 0.000 0.312 198 V C -0.591 175.595 176.094 0.154 0.000 1.072 198 V CA -0.629 61.738 62.300 0.111 0.000 0.937 198 V CB 2.124 34.052 31.823 0.175 0.000 1.013 198 V HN 0.835 nan 8.190 nan 0.000 0.430 199 R N 2.050 122.610 120.500 0.100 0.000 2.739 199 R HA 0.750 5.090 4.340 0.000 0.000 0.271 199 R C -1.612 174.717 176.300 0.047 0.000 1.010 199 R CA -0.868 55.298 56.100 0.110 0.000 0.897 199 R CB 1.196 31.535 30.300 0.064 0.000 1.236 199 R HN 0.532 nan 8.270 nan 0.000 0.466 200 E N 1.116 121.349 120.200 0.054 0.000 2.186 200 E HA 0.464 4.814 4.350 0.000 0.000 0.255 200 E C -0.875 175.726 176.600 0.001 0.000 0.881 200 E CA -0.550 55.845 56.400 -0.009 0.000 0.752 200 E CB 1.990 31.660 29.700 -0.049 0.000 1.176 200 E HN 0.533 nan 8.360 nan 0.000 0.421 201 T N 3.619 118.167 114.554 -0.010 0.000 2.921 201 T HA 0.591 4.941 4.350 0.000 0.000 0.297 201 T C -0.575 174.116 174.700 -0.014 0.000 1.013 201 T CA -0.959 61.138 62.100 -0.006 0.000 0.990 201 T CB 1.167 70.035 68.868 0.000 0.000 1.023 201 T HN 0.409 nan 8.240 nan 0.000 0.447 202 K N 1.984 122.376 120.400 -0.013 0.000 2.498 202 K HA 0.043 4.363 4.320 0.000 0.000 0.229 202 K C -0.344 176.248 176.600 -0.013 0.000 1.647 202 K CA -0.651 55.626 56.287 -0.016 0.000 0.752 202 K CB -0.276 32.209 32.500 -0.024 0.000 1.381 202 K HN 0.473 nan 8.250 nan 0.000 0.415 203 K N 1.586 121.980 120.400 -0.009 0.000 2.743 203 K HA 0.090 4.410 4.320 0.000 0.000 0.219 203 K C -0.125 176.471 176.600 -0.008 0.000 1.003 203 K CA 0.393 56.676 56.287 -0.007 0.000 1.156 203 K CB -0.403 32.093 32.500 -0.005 0.000 0.932 203 K HN 0.557 nan 8.250 nan 0.000 0.490 204 A N 1.031 123.844 122.820 -0.011 0.000 2.526 204 A HA 0.196 4.516 4.320 0.000 0.000 0.267 204 A C 0.632 178.210 177.584 -0.011 0.000 1.095 204 A CA 0.542 52.572 52.037 -0.011 0.000 0.775 204 A CB -0.084 18.907 19.000 -0.015 0.000 1.036 204 A HN 0.423 nan 8.150 nan 0.000 0.510 205 A N 4.082 126.897 122.820 -0.009 0.000 3.074 205 A HA 0.429 4.749 4.320 0.000 0.000 0.251 205 A C 0.848 178.427 177.584 -0.008 0.000 1.695 205 A CA 0.209 52.242 52.037 -0.008 0.000 1.343 205 A CB -0.808 18.188 19.000 -0.006 0.000 1.078 205 A HN 1.082 nan 8.150 nan 0.000 0.644 206 K N 0.000 120.394 120.400 -0.010 0.000 2.780 206 K HA 0.000 4.320 4.320 0.000 0.000 0.191 206 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 206 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 206 K HN 0.000 nan 8.250 nan 0.000 0.543