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 2cx5_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLSPSARRVQ GALETRGFGH LKVVELPAST RTAKEAAQAV GAEVGQIVKS DATA SEQUENCE LVFVGEKGAY LFLVSGKNRL DLGKATRLVG GPLRQATPEE VRELTGFAIG DATA SEQUENCE GVPPVGHNTP LPAYLDEDLL GYPEVWAAGG TPRALFRATP KELLALTGAQ DATA SEQUENCE VADLKEG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.623 174.600 0.038 0.000 1.055 2 S CA 0.000 58.224 58.200 0.040 0.000 1.107 2 S CB 0.000 63.231 63.200 0.052 0.000 0.593 3 L N 1.937 123.183 121.223 0.037 0.000 1.976 3 L HA 0.021 4.350 4.340 -0.019 0.000 0.209 3 L C 1.820 178.712 176.870 0.036 0.000 1.071 3 L CA 1.690 56.550 54.840 0.033 0.000 0.746 3 L CB -0.676 41.400 42.059 0.028 0.000 0.890 3 L HN 0.905 nan 8.230 nan 0.000 0.432 4 S N -0.456 115.270 115.700 0.044 0.000 2.566 4 S HA 0.012 4.471 4.470 -0.019 0.000 0.280 4 S C -1.634 172.998 174.600 0.054 0.000 1.343 4 S CA -1.021 57.207 58.200 0.047 0.000 1.036 4 S CB 0.662 63.895 63.200 0.056 0.000 0.866 4 S HN -0.049 nan 8.310 nan 0.000 0.526 5 P HA -0.072 nan 4.420 nan 0.000 0.215 5 P C 1.609 178.951 177.300 0.071 0.000 1.157 5 P CA 1.512 64.635 63.100 0.040 0.000 0.874 5 P CB -0.136 31.574 31.700 0.017 0.000 0.790 6 S N -0.525 115.237 115.700 0.104 0.000 2.368 6 S HA -0.148 4.311 4.470 -0.019 0.000 0.225 6 S C 2.067 176.835 174.600 0.280 0.000 1.030 6 S CA 1.405 59.743 58.200 0.230 0.000 0.999 6 S CB -1.123 62.254 63.200 0.294 0.000 0.844 6 S HN 0.149 nan 8.310 nan 0.000 0.459 7 A N 1.659 124.580 122.820 0.167 0.000 1.933 7 A HA -0.092 4.217 4.320 -0.019 0.000 0.218 7 A C 2.074 179.714 177.584 0.093 0.000 1.175 7 A CA 1.493 53.603 52.037 0.123 0.000 0.628 7 A CB -0.500 18.554 19.000 0.091 0.000 0.814 7 A HN 0.438 nan 8.150 nan 0.000 0.444 8 R N -0.522 120.027 120.500 0.082 0.000 2.115 8 R HA -0.057 4.272 4.340 -0.019 0.000 0.230 8 R C 2.288 178.626 176.300 0.063 0.000 1.111 8 R CA 1.054 57.186 56.100 0.054 0.000 0.976 8 R CB -0.210 30.114 30.300 0.041 0.000 0.870 8 R HN 0.479 nan 8.270 nan 0.000 0.445 9 R N -0.171 120.395 120.500 0.111 0.000 2.096 9 R HA -0.079 4.250 4.340 -0.019 0.000 0.235 9 R C 2.216 178.603 176.300 0.146 0.000 1.127 9 R CA 1.442 57.622 56.100 0.134 0.000 0.968 9 R CB -0.238 30.169 30.300 0.178 0.000 0.861 9 R HN 0.128 nan 8.270 nan 0.000 0.440 10 V N 0.919 120.923 119.914 0.150 0.000 2.358 10 V HA -0.232 3.876 4.120 -0.019 0.000 0.246 10 V C 2.362 178.399 176.094 -0.095 0.000 1.047 10 V CA 1.737 64.045 62.300 0.013 0.000 1.035 10 V CB -0.427 31.366 31.823 -0.049 0.000 0.658 10 V HN 0.235 nan 8.190 nan 0.000 0.452 11 Q N 1.031 120.791 119.800 -0.067 0.000 2.084 11 Q HA -0.117 4.212 4.340 -0.019 0.000 0.202 11 Q C 2.144 178.101 176.000 -0.073 0.000 0.978 11 Q CA 2.223 57.966 55.803 -0.101 0.000 0.844 11 Q CB -0.945 27.764 28.738 -0.047 0.000 0.898 11 Q HN 0.553 nan 8.270 nan 0.000 0.426 12 G N -0.425 108.360 108.800 -0.026 0.000 2.422 12 G HA2 -0.135 3.814 3.960 -0.019 0.000 0.218 12 G HA3 -0.135 3.814 3.960 -0.019 0.000 0.218 12 G C 1.432 176.322 174.900 -0.016 0.000 1.140 12 G CA 0.785 45.877 45.100 -0.012 0.000 0.775 12 G HN 0.510 nan 8.290 nan 0.000 0.545 13 A N 0.502 123.309 122.820 -0.021 0.000 1.929 13 A HA 0.188 4.497 4.320 -0.019 0.000 0.216 13 A C 2.389 179.938 177.584 -0.060 0.000 1.176 13 A CA 0.944 52.965 52.037 -0.027 0.000 0.628 13 A CB -0.315 18.675 19.000 -0.015 0.000 0.816 13 A HN 0.340 nan 8.150 nan 0.000 0.444 14 L N -0.603 120.547 121.223 -0.121 0.000 2.056 14 L HA -0.196 4.133 4.340 -0.019 0.000 0.207 14 L C 2.595 179.456 176.870 -0.015 0.000 1.078 14 L CA 1.581 56.342 54.840 -0.131 0.000 0.749 14 L CB -0.568 41.315 42.059 -0.293 0.000 0.901 14 L HN 0.478 nan 8.230 nan 0.000 0.433 15 E N -0.504 119.678 120.200 -0.030 0.000 2.047 15 E HA -0.173 4.165 4.350 -0.019 0.000 0.191 15 E C 2.089 178.701 176.600 0.021 0.000 0.987 15 E CA 1.708 58.108 56.400 0.000 0.000 0.799 15 E CB -0.206 29.488 29.700 -0.011 0.000 0.752 15 E HN 0.392 nan 8.360 nan 0.000 0.449 16 T N 0.902 115.464 114.554 0.014 0.000 2.803 16 T HA -0.153 4.186 4.350 -0.019 0.000 0.269 16 T C 1.819 176.544 174.700 0.042 0.000 1.052 16 T CA 1.298 63.410 62.100 0.020 0.000 1.136 16 T CB -0.123 68.752 68.868 0.012 0.000 0.864 16 T HN -0.040 nan 8.240 nan 0.000 0.467 17 R N 0.461 121.003 120.500 0.070 0.000 2.276 17 R HA 0.142 4.470 4.340 -0.019 0.000 0.203 17 R C 1.564 177.998 176.300 0.223 0.000 1.017 17 R CA 1.010 57.195 56.100 0.142 0.000 1.010 17 R CB -0.386 29.996 30.300 0.136 0.000 0.900 17 R HN 0.436 nan 8.270 nan 0.000 0.469 18 G N -1.623 107.258 108.800 0.136 0.000 2.159 18 G HA2 -0.233 3.715 3.960 -0.019 0.000 0.227 18 G HA3 -0.233 3.715 3.960 -0.019 0.000 0.227 18 G C 0.146 175.009 174.900 -0.062 0.000 0.986 18 G CA 0.079 45.192 45.100 0.021 0.000 0.651 18 G HN 0.299 nan 8.290 nan 0.000 0.523 19 F N 1.862 121.811 119.950 -0.003 0.000 2.925 19 F HA 0.457 4.976 4.527 -0.013 0.000 0.302 19 F C 2.019 177.730 175.800 -0.148 0.000 1.189 19 F CA 0.107 58.087 58.000 -0.035 0.000 1.346 19 F CB 0.608 39.530 39.000 -0.130 0.000 0.954 19 F HN 0.129 nan 8.300 nan 0.000 0.506 20 G N -0.146 108.694 108.800 0.066 0.000 2.498 20 G HA2 -0.267 3.682 3.960 -0.019 0.000 0.219 20 G HA3 -0.267 3.682 3.960 -0.019 0.000 0.219 20 G C 1.648 176.551 174.900 0.005 0.000 1.119 20 G CA 0.933 46.039 45.100 0.010 0.000 0.766 20 G HN 0.581 nan 8.290 nan 0.000 0.552 21 H N -0.371 118.693 119.070 -0.010 0.000 2.524 21 H HA 0.149 4.695 4.556 -0.017 0.000 0.282 21 H C 0.720 176.056 175.328 0.013 0.000 1.016 21 H CA -0.061 55.983 56.048 -0.006 0.000 1.270 21 H CB -0.433 29.317 29.762 -0.020 0.000 1.394 21 H HN 0.179 nan 8.280 nan 0.000 0.568 22 L N 2.575 123.523 121.223 -0.459 0.000 2.319 22 L HA 0.216 4.545 4.340 -0.019 0.000 0.280 22 L C -0.023 176.744 176.870 -0.173 0.000 1.099 22 L CA -0.282 54.380 54.840 -0.296 0.000 0.828 22 L CB 0.800 42.663 42.059 -0.326 0.000 1.150 22 L HN -0.030 nan 8.230 nan 0.000 0.442 23 K N 3.551 123.920 120.400 -0.052 0.000 2.274 23 K HA 0.428 4.737 4.320 -0.019 0.000 0.262 23 K C -0.709 175.939 176.600 0.079 0.000 0.961 23 K CA -0.752 55.533 56.287 -0.003 0.000 0.833 23 K CB 2.392 34.916 32.500 0.039 0.000 1.102 23 K HN 0.204 nan 8.250 nan 0.000 0.436 24 V N 3.307 123.248 119.914 0.046 0.000 2.455 24 V HA 0.148 4.257 4.120 -0.019 0.000 0.273 24 V C 0.197 176.372 176.094 0.135 0.000 1.045 24 V CA -0.679 61.698 62.300 0.130 0.000 0.976 24 V CB 1.192 33.053 31.823 0.065 0.000 0.993 24 V HN 0.374 nan 8.190 nan 0.000 0.475 25 V N 4.592 124.618 119.914 0.187 0.000 2.483 25 V HA 0.396 4.505 4.120 -0.019 0.000 0.295 25 V C 0.023 176.182 176.094 0.110 0.000 1.035 25 V CA -0.711 61.678 62.300 0.149 0.000 0.896 25 V CB 1.851 33.792 31.823 0.197 0.000 0.986 25 V HN 0.973 nan 8.190 nan 0.000 0.447 26 E N 3.839 124.082 120.200 0.073 0.000 2.216 26 E HA 0.620 4.959 4.350 -0.019 0.000 0.279 26 E C -1.089 175.529 176.600 0.029 0.000 0.997 26 E CA -0.406 56.025 56.400 0.052 0.000 0.817 26 E CB 1.065 30.791 29.700 0.044 0.000 1.096 26 E HN 0.582 nan 8.360 nan 0.000 0.393 27 L N 4.129 125.361 121.223 0.016 0.000 2.335 27 L HA 0.594 4.923 4.340 -0.019 0.000 0.268 27 L C -1.971 174.896 176.870 -0.006 0.000 1.016 27 L CA -2.709 52.126 54.840 -0.009 0.000 0.805 27 L CB 0.771 42.813 42.059 -0.027 0.000 1.311 27 L HN 0.520 nan 8.230 nan 0.000 0.456 28 P HA -0.029 nan 4.420 nan 0.000 0.266 28 P C 0.040 177.337 177.300 -0.005 0.000 1.193 28 P CA 0.134 63.228 63.100 -0.011 0.000 0.770 28 P CB 0.661 32.350 31.700 -0.019 0.000 0.836 29 A N 2.464 125.284 122.820 -0.001 0.000 2.024 29 A HA -0.170 4.139 4.320 -0.019 0.000 0.220 29 A C 1.916 179.500 177.584 0.001 0.000 1.164 29 A CA 2.100 54.139 52.037 0.003 0.000 0.643 29 A CB -1.279 17.724 19.000 0.005 0.000 0.806 29 A HN 0.597 nan 8.150 nan 0.000 0.451 30 S N -1.086 114.612 115.700 -0.004 0.000 2.593 30 S HA 0.066 4.524 4.470 -0.019 0.000 0.217 30 S C 0.556 175.150 174.600 -0.009 0.000 0.966 30 S CA 0.398 58.594 58.200 -0.006 0.000 0.914 30 S CB -0.803 62.393 63.200 -0.007 0.000 0.776 30 S HN 0.327 nan 8.310 nan 0.000 0.523 31 T N 3.363 117.910 114.554 -0.012 0.000 2.831 31 T HA 0.207 4.546 4.350 -0.019 0.000 0.291 31 T C 0.844 175.537 174.700 -0.011 0.000 0.981 31 T CA 0.099 62.188 62.100 -0.018 0.000 1.174 31 T CB 0.350 69.203 68.868 -0.024 0.000 0.929 31 T HN 0.475 nan 8.240 nan 0.000 0.532 32 R N 0.665 121.157 120.500 -0.013 0.000 2.551 32 R HA 0.130 4.459 4.340 -0.019 0.000 0.316 32 R C 0.656 176.950 176.300 -0.010 0.000 0.934 32 R CA -0.091 56.005 56.100 -0.007 0.000 1.117 32 R CB 0.791 31.088 30.300 -0.005 0.000 1.626 32 R HN 0.720 nan 8.270 nan 0.000 0.513 33 T N -3.402 111.141 114.554 -0.017 0.000 2.926 33 T HA 0.609 4.948 4.350 -0.019 0.000 0.289 33 T C 1.070 175.753 174.700 -0.028 0.000 1.054 33 T CA -0.337 61.752 62.100 -0.018 0.000 1.015 33 T CB 2.255 71.112 68.868 -0.018 0.000 1.167 33 T HN -0.032 nan 8.240 nan 0.000 0.526 34 A N 0.542 123.347 122.820 -0.025 0.000 1.969 34 A HA 0.028 4.337 4.320 -0.019 0.000 0.218 34 A C 2.255 179.806 177.584 -0.055 0.000 1.169 34 A CA 1.704 53.718 52.037 -0.037 0.000 0.635 34 A CB -0.843 18.142 19.000 -0.025 0.000 0.810 34 A HN 0.942 nan 8.150 nan 0.000 0.445 35 K N -0.076 120.298 120.400 -0.044 0.000 2.057 35 K HA -0.170 4.139 4.320 -0.019 0.000 0.207 35 K C 1.877 178.437 176.600 -0.065 0.000 1.049 35 K CA 1.669 57.926 56.287 -0.051 0.000 0.931 35 K CB -0.148 32.331 32.500 -0.035 0.000 0.714 35 K HN 0.634 nan 8.250 nan 0.000 0.440 36 E N -0.116 120.049 120.200 -0.058 0.000 2.072 36 E HA -0.166 4.173 4.350 -0.019 0.000 0.191 36 E C 1.985 178.530 176.600 -0.092 0.000 0.985 36 E CA 0.960 57.322 56.400 -0.064 0.000 0.801 36 E CB -0.098 29.574 29.700 -0.046 0.000 0.750 36 E HN 0.401 nan 8.360 nan 0.000 0.452 37 A N 1.648 124.410 122.820 -0.097 0.000 1.902 37 A HA -0.120 4.189 4.320 -0.019 0.000 0.217 37 A C 2.418 179.868 177.584 -0.224 0.000 1.181 37 A CA 1.699 53.654 52.037 -0.137 0.000 0.623 37 A CB -0.671 18.265 19.000 -0.106 0.000 0.818 37 A HN 0.289 nan 8.150 nan 0.000 0.443 38 A N -0.802 121.897 122.820 -0.202 0.000 1.902 38 A HA -0.229 4.080 4.320 -0.019 0.000 0.217 38 A C 2.208 179.649 177.584 -0.238 0.000 1.181 38 A CA 1.852 53.736 52.037 -0.255 0.000 0.623 38 A CB -0.590 18.309 19.000 -0.169 0.000 0.818 38 A HN 0.682 nan 8.150 nan 0.000 0.443 39 Q N -0.535 119.167 119.800 -0.164 0.000 2.084 39 Q HA -0.114 4.215 4.340 -0.019 0.000 0.202 39 Q C 2.139 178.047 176.000 -0.153 0.000 0.978 39 Q CA 1.544 57.268 55.803 -0.132 0.000 0.844 39 Q CB -0.354 28.331 28.738 -0.090 0.000 0.898 39 Q HN 0.594 nan 8.270 nan 0.000 0.426 40 A N 0.279 122.996 122.820 -0.172 0.000 1.972 40 A HA -0.118 4.190 4.320 -0.019 0.000 0.219 40 A C 1.880 179.323 177.584 -0.236 0.000 1.169 40 A CA 1.635 53.571 52.037 -0.170 0.000 0.635 40 A CB -0.389 18.521 19.000 -0.149 0.000 0.810 40 A HN 0.461 nan 8.150 nan 0.000 0.446 41 V N -4.685 114.994 119.914 -0.392 0.000 3.578 41 V HA 0.570 4.679 4.120 -0.019 0.000 0.290 41 V C 1.144 177.002 176.094 -0.394 0.000 1.376 41 V CA 0.519 62.492 62.300 -0.545 0.000 1.083 41 V CB -0.720 30.319 31.823 -1.306 0.000 0.911 41 V HN 1.484 nan 8.190 nan 0.000 0.433 42 G N 0.226 108.867 108.800 -0.265 0.000 2.198 42 G HA2 0.010 3.959 3.960 -0.019 0.000 0.257 42 G HA3 0.010 3.959 3.960 -0.019 0.000 0.257 42 G C 0.226 175.052 174.900 -0.122 0.000 1.042 42 G CA 0.436 45.449 45.100 -0.145 0.000 0.791 42 G HN 1.634 nan 8.290 nan 0.000 0.502 43 A N -0.717 121.974 122.820 -0.215 0.000 2.299 43 A HA 0.827 5.135 4.320 -0.019 0.000 0.332 43 A C 0.301 177.818 177.584 -0.112 0.000 1.131 43 A CA -0.500 51.455 52.037 -0.137 0.000 0.844 43 A CB 0.891 19.747 19.000 -0.241 0.000 1.251 43 A HN 0.431 nan 8.150 nan 0.000 0.486 44 E N -0.041 120.110 120.200 -0.080 0.000 2.366 44 E HA 0.166 4.505 4.350 -0.019 0.000 0.266 44 E C 0.724 177.257 176.600 -0.111 0.000 1.051 44 E CA -0.400 55.962 56.400 -0.063 0.000 0.884 44 E CB 1.580 31.278 29.700 -0.004 0.000 1.006 44 E HN 0.389 nan 8.360 nan 0.000 0.417 45 V N 3.494 123.365 119.914 -0.071 0.000 2.568 45 V HA -0.166 3.942 4.120 -0.019 0.000 0.253 45 V C 1.741 177.786 176.094 -0.081 0.000 1.072 45 V CA 2.530 64.787 62.300 -0.072 0.000 1.084 45 V CB -0.541 31.259 31.823 -0.038 0.000 0.676 45 V HN 0.902 nan 8.190 nan 0.000 0.469 46 G N -1.442 107.310 108.800 -0.080 0.000 2.509 46 G HA2 -0.218 3.731 3.960 -0.019 0.000 0.218 46 G HA3 -0.218 3.731 3.960 -0.019 0.000 0.218 46 G C 1.330 176.016 174.900 -0.358 0.000 1.124 46 G CA 0.590 45.651 45.100 -0.066 0.000 0.776 46 G HN 0.612 nan 8.290 nan 0.000 0.547 47 Q N -0.504 118.974 119.800 -0.538 0.000 2.451 47 Q HA 0.156 4.484 4.340 -0.019 0.000 0.206 47 Q C 0.254 176.178 176.000 -0.126 0.000 0.947 47 Q CA -0.085 55.415 55.803 -0.506 0.000 0.937 47 Q CB 0.409 28.941 28.738 -0.344 0.000 1.025 47 Q HN 0.315 nan 8.270 nan 0.000 0.511 48 I N 1.701 122.218 120.570 -0.088 0.000 2.416 48 I HA 0.059 4.218 4.170 -0.019 0.000 0.288 48 I C 0.050 176.155 176.117 -0.020 0.000 1.051 48 I CA -0.252 61.034 61.300 -0.023 0.000 1.375 48 I CB 0.988 38.964 38.000 -0.041 0.000 1.407 48 I HN -0.199 nan 8.210 nan 0.000 0.516 49 V N 7.926 127.827 119.914 -0.023 0.000 2.383 49 V HA 0.246 4.354 4.120 -0.019 0.000 0.275 49 V C 0.404 176.496 176.094 -0.003 0.000 1.036 49 V CA -0.830 61.459 62.300 -0.018 0.000 0.889 49 V CB 0.825 32.611 31.823 -0.061 0.000 0.985 49 V HN 0.599 nan 8.190 nan 0.000 0.459 50 K N 3.127 123.547 120.400 0.032 0.000 2.240 50 K HA 0.482 4.791 4.320 -0.019 0.000 0.271 50 K C -0.275 176.377 176.600 0.087 0.000 1.018 50 K CA -0.219 56.098 56.287 0.051 0.000 0.874 50 K CB 1.398 33.935 32.500 0.061 0.000 1.098 50 K HN 0.595 nan 8.250 nan 0.000 0.458 51 S N 3.990 119.739 115.700 0.081 0.000 2.410 51 S HA 0.321 4.780 4.470 -0.019 0.000 0.304 51 S C -0.209 174.479 174.600 0.147 0.000 1.095 51 S CA -0.725 57.547 58.200 0.119 0.000 1.089 51 S CB 0.135 63.391 63.200 0.093 0.000 0.968 51 S HN 0.356 nan 8.310 nan 0.000 0.480 52 L N 3.454 124.824 121.223 0.246 0.000 2.307 52 L HA 0.627 4.956 4.340 -0.019 0.000 0.284 52 L C -0.595 176.505 176.870 0.385 0.000 1.023 52 L CA -0.995 54.020 54.840 0.292 0.000 0.810 52 L CB 1.402 43.731 42.059 0.450 0.000 1.231 52 L HN 0.259 nan 8.230 nan 0.000 0.423 53 V N 3.100 123.125 119.914 0.186 0.000 2.398 53 V HA 0.476 4.584 4.120 -0.019 0.000 0.286 53 V C -0.490 175.668 176.094 0.106 0.000 1.026 53 V CA -0.324 62.101 62.300 0.208 0.000 0.868 53 V CB 1.365 33.224 31.823 0.059 0.000 0.982 53 V HN 0.387 nan 8.190 nan 0.000 0.443 54 F N 2.824 122.952 119.950 0.296 0.000 2.561 54 F HA 0.712 5.221 4.527 -0.029 0.000 0.321 54 F C -0.014 175.963 175.800 0.296 0.000 1.065 54 F CA -0.909 57.254 58.000 0.272 0.000 0.934 54 F CB 2.207 41.391 39.000 0.307 0.000 1.215 54 F HN 0.156 nan 8.300 nan 0.000 0.471 55 V N 1.656 121.799 119.914 0.381 0.000 2.459 55 V HA 0.809 4.917 4.120 -0.019 0.000 0.295 55 V C 0.199 176.486 176.094 0.322 0.000 1.029 55 V CA -0.491 61.985 62.300 0.294 0.000 0.874 55 V CB 1.234 33.147 31.823 0.150 0.000 0.985 55 V HN 0.910 nan 8.190 nan 0.000 0.438 56 G N 2.387 111.411 108.800 0.374 0.000 3.016 56 G HA2 0.500 4.449 3.960 -0.019 0.000 0.270 56 G HA3 0.500 4.449 3.960 -0.019 0.000 0.270 56 G C 0.235 175.263 174.900 0.214 0.000 1.352 56 G CA -0.294 44.995 45.100 0.314 0.000 1.060 56 G HN 0.644 nan 8.290 nan 0.000 0.538 57 E N -0.529 119.771 120.200 0.168 0.000 2.152 57 E HA -0.053 4.286 4.350 -0.019 0.000 0.192 57 E C 1.731 178.400 176.600 0.115 0.000 0.983 57 E CA 0.832 57.302 56.400 0.116 0.000 0.818 57 E CB 0.098 29.850 29.700 0.087 0.000 0.758 57 E HN 0.395 nan 8.360 nan 0.000 0.467 58 K N -0.327 120.169 120.400 0.160 0.000 2.367 58 K HA 0.218 4.527 4.320 -0.019 0.000 0.194 58 K C 0.519 177.166 176.600 0.079 0.000 1.027 58 K CA 0.260 56.622 56.287 0.125 0.000 1.075 58 K CB 1.505 34.097 32.500 0.154 0.000 0.845 58 K HN 0.092 nan 8.250 nan 0.000 0.529 59 G N 0.534 109.384 108.800 0.082 0.000 2.345 59 G HA2 0.392 4.340 3.960 -0.019 0.000 0.285 59 G HA3 0.392 4.340 3.960 -0.019 0.000 0.285 59 G C -1.821 172.992 174.900 -0.146 0.000 1.297 59 G CA -0.527 44.527 45.100 -0.076 0.000 0.875 59 G HN 0.096 nan 8.290 nan 0.000 0.506 60 A N -1.078 121.568 122.820 -0.290 0.000 2.294 60 A HA 0.957 5.266 4.320 -0.019 0.000 0.330 60 A C -1.336 175.935 177.584 -0.523 0.000 1.133 60 A CA -0.509 51.419 52.037 -0.181 0.000 0.836 60 A CB 0.975 19.947 19.000 -0.048 0.000 1.190 60 A HN 1.173 nan 8.150 nan 0.000 0.492 61 Y N -0.680 119.721 120.300 0.168 0.000 2.553 61 Y HA 0.564 5.100 4.550 -0.022 0.000 0.347 61 Y C -0.401 175.565 175.900 0.110 0.000 1.019 61 Y CA -0.711 57.453 58.100 0.107 0.000 1.032 61 Y CB 2.004 40.551 38.460 0.147 0.000 1.284 61 Y HN 0.622 nan 8.280 nan 0.000 0.466 62 L N 3.025 124.297 121.223 0.082 0.000 2.322 62 L HA 0.582 4.910 4.340 -0.019 0.000 0.281 62 L C -1.772 175.046 176.870 -0.086 0.000 1.014 62 L CA -0.626 54.270 54.840 0.093 0.000 0.815 62 L CB 0.850 42.957 42.059 0.081 0.000 1.247 62 L HN 0.615 nan 8.230 nan 0.000 0.421 63 F N 5.098 125.216 119.950 0.280 0.000 2.460 63 F HA 0.413 4.921 4.527 -0.031 0.000 0.341 63 F C -0.237 175.664 175.800 0.168 0.000 1.130 63 F CA -0.482 57.656 58.000 0.230 0.000 0.962 63 F CB 1.590 40.689 39.000 0.165 0.000 1.171 63 F HN 0.184 nan 8.300 nan 0.000 0.436 64 L N 5.312 126.688 121.223 0.255 0.000 2.255 64 L HA 0.592 4.921 4.340 -0.019 0.000 0.289 64 L C -0.713 176.257 176.870 0.167 0.000 1.046 64 L CA -0.729 54.211 54.840 0.167 0.000 0.816 64 L CB 0.860 42.977 42.059 0.097 0.000 1.197 64 L HN 0.293 nan 8.230 nan 0.000 0.427 65 V N 1.830 121.832 119.914 0.147 0.000 2.555 65 V HA 0.283 4.392 4.120 -0.019 0.000 0.302 65 V C 0.361 176.506 176.094 0.085 0.000 1.038 65 V CA -0.629 61.742 62.300 0.120 0.000 0.887 65 V CB 1.998 33.891 31.823 0.118 0.000 0.991 65 V HN 0.790 nan 8.190 nan 0.000 0.434 66 S N 3.092 118.843 115.700 0.084 0.000 2.560 66 S HA 0.178 4.636 4.470 -0.019 0.000 0.284 66 S C 1.556 176.187 174.600 0.051 0.000 1.327 66 S CA 0.296 58.541 58.200 0.076 0.000 1.055 66 S CB 1.021 64.294 63.200 0.122 0.000 0.868 66 S HN 1.134 nan 8.310 nan 0.000 0.506 67 G N 3.637 112.451 108.800 0.023 0.000 2.498 67 G HA2 -0.182 3.767 3.960 -0.019 0.000 0.219 67 G HA3 -0.182 3.767 3.960 -0.019 0.000 0.219 67 G C 1.238 176.149 174.900 0.019 0.000 1.119 67 G CA 0.956 46.062 45.100 0.010 0.000 0.766 67 G HN 0.875 nan 8.290 nan 0.000 0.552 68 K N -0.639 119.784 120.400 0.038 0.000 2.393 68 K HA 0.161 4.470 4.320 -0.019 0.000 0.193 68 K C 0.088 176.713 176.600 0.041 0.000 1.026 68 K CA -0.171 56.142 56.287 0.044 0.000 1.064 68 K CB 0.238 32.781 32.500 0.071 0.000 0.833 68 K HN 0.078 nan 8.250 nan 0.000 0.521 69 N N 1.224 119.950 118.700 0.043 0.000 2.471 69 N HA 0.340 5.069 4.740 -0.019 0.000 0.288 69 N C -1.091 174.434 175.510 0.026 0.000 1.220 69 N CA -0.679 52.391 53.050 0.033 0.000 0.893 69 N CB 1.512 40.023 38.487 0.040 0.000 1.256 69 N HN 0.017 nan 8.380 nan 0.000 0.534 70 R N 0.261 120.768 120.500 0.012 0.000 2.670 70 R HA 0.394 4.723 4.340 -0.019 0.000 0.289 70 R C -0.653 175.635 176.300 -0.020 0.000 0.965 70 R CA -0.989 55.114 56.100 0.005 0.000 0.899 70 R CB 1.819 32.118 30.300 -0.001 0.000 1.173 70 R HN 0.343 nan 8.270 nan 0.000 0.456 71 L N 2.681 123.883 121.223 -0.034 0.000 2.462 71 L HA 0.056 4.385 4.340 -0.019 0.000 0.272 71 L C -0.142 176.630 176.870 -0.163 0.000 1.166 71 L CA 0.499 55.264 54.840 -0.124 0.000 0.880 71 L CB 0.385 42.321 42.059 -0.205 0.000 1.142 71 L HN 0.490 nan 8.230 nan 0.000 0.473 72 D N 4.936 125.227 120.400 -0.181 0.000 2.336 72 D HA 0.051 4.679 4.640 -0.019 0.000 0.249 72 D C 1.177 177.320 176.300 -0.262 0.000 1.213 72 D CA -0.070 53.828 54.000 -0.169 0.000 0.870 72 D CB 0.790 41.513 40.800 -0.129 0.000 1.076 72 D HN 0.700 nan 8.370 nan 0.000 0.483 73 L N 3.343 124.421 121.223 -0.241 0.000 2.131 73 L HA -0.088 4.241 4.340 -0.019 0.000 0.210 73 L C 2.453 179.171 176.870 -0.253 0.000 1.092 73 L CA 1.202 55.863 54.840 -0.299 0.000 0.759 73 L CB -0.341 41.605 42.059 -0.187 0.000 0.903 73 L HN 0.475 nan 8.230 nan 0.000 0.435 74 G N 0.183 108.877 108.800 -0.177 0.000 2.402 74 G HA2 -0.221 3.728 3.960 -0.019 0.000 0.216 74 G HA3 -0.221 3.728 3.960 -0.019 0.000 0.216 74 G C 1.718 176.518 174.900 -0.166 0.000 1.162 74 G CA 0.426 45.440 45.100 -0.143 0.000 0.777 74 G HN 0.305 nan 8.290 nan 0.000 0.539 75 K N 0.511 120.801 120.400 -0.184 0.000 2.097 75 K HA 0.100 4.409 4.320 -0.019 0.000 0.205 75 K C 2.936 179.384 176.600 -0.254 0.000 1.050 75 K CA 0.880 57.057 56.287 -0.183 0.000 0.938 75 K CB -0.163 32.242 32.500 -0.158 0.000 0.718 75 K HN 0.266 nan 8.250 nan 0.000 0.442 76 A N 1.364 123.953 122.820 -0.385 0.000 1.873 76 A HA -0.172 4.137 4.320 -0.019 0.000 0.215 76 A C 2.326 179.698 177.584 -0.354 0.000 1.186 76 A CA 2.270 53.987 52.037 -0.533 0.000 0.616 76 A CB -1.178 17.173 19.000 -1.081 0.000 0.823 76 A HN 0.474 nan 8.150 nan 0.000 0.442 77 T N -2.107 112.266 114.554 -0.301 0.000 2.867 77 T HA -0.127 4.211 4.350 -0.019 0.000 0.268 77 T C 1.917 176.520 174.700 -0.161 0.000 1.057 77 T CA 1.284 63.260 62.100 -0.206 0.000 1.136 77 T CB -0.354 68.422 68.868 -0.153 0.000 0.874 77 T HN 0.492 nan 8.240 nan 0.000 0.466 78 R N 0.444 120.852 120.500 -0.153 0.000 2.115 78 R HA 0.213 4.542 4.340 -0.019 0.000 0.226 78 R C 2.514 178.743 176.300 -0.118 0.000 1.100 78 R CA 0.854 56.886 56.100 -0.113 0.000 0.980 78 R CB -0.508 29.735 30.300 -0.096 0.000 0.875 78 R HN 0.395 nan 8.270 nan 0.000 0.445 79 L N -0.022 121.094 121.223 -0.178 0.000 2.027 79 L HA -0.141 4.187 4.340 -0.019 0.000 0.206 79 L C 2.228 179.010 176.870 -0.146 0.000 1.074 79 L CA 0.982 55.701 54.840 -0.201 0.000 0.745 79 L CB -0.214 41.572 42.059 -0.455 0.000 0.898 79 L HN 0.007 nan 8.230 nan 0.000 0.433 80 V N -0.499 119.286 119.914 -0.215 0.000 2.719 80 V HA 0.014 4.123 4.120 -0.019 0.000 0.252 80 V C 1.593 177.630 176.094 -0.094 0.000 1.065 80 V CA 1.324 63.488 62.300 -0.227 0.000 1.086 80 V CB -0.408 31.092 31.823 -0.540 0.000 0.700 80 V HN 0.734 nan 8.190 nan 0.000 0.467 81 G N -0.677 108.075 108.800 -0.081 0.000 2.132 81 G HA2 0.026 3.974 3.960 -0.019 0.000 0.234 81 G HA3 0.026 3.974 3.960 -0.019 0.000 0.234 81 G C 0.305 175.191 174.900 -0.023 0.000 0.989 81 G CA 0.079 45.159 45.100 -0.034 0.000 0.676 81 G HN 1.256 nan 8.290 nan 0.000 0.522 82 G N -1.072 107.702 108.800 -0.043 0.000 2.495 82 G HA2 0.805 4.754 3.960 -0.019 0.000 0.294 82 G HA3 0.805 4.754 3.960 -0.019 0.000 0.294 82 G C -3.074 171.809 174.900 -0.028 0.000 1.397 82 G CA 0.019 45.109 45.100 -0.017 0.000 0.790 82 G HN 0.388 nan 8.290 nan 0.000 0.486 83 P HA 0.473 nan 4.420 nan 0.000 0.272 83 P C -0.727 176.593 177.300 0.033 0.000 1.230 83 P CA -0.049 63.053 63.100 0.004 0.000 0.788 83 P CB 1.304 33.016 31.700 0.019 0.000 0.949 84 L N 1.082 122.332 121.223 0.044 0.000 2.393 84 L HA 0.635 4.964 4.340 -0.019 0.000 0.260 84 L C 0.387 177.377 176.870 0.200 0.000 1.002 84 L CA -0.959 53.961 54.840 0.133 0.000 0.818 84 L CB 2.605 44.705 42.059 0.069 0.000 1.369 84 L HN 0.501 nan 8.230 nan 0.000 0.412 85 R N 0.572 121.239 120.500 0.278 0.000 2.771 85 R HA 0.531 4.860 4.340 -0.019 0.000 0.274 85 R C -1.355 175.028 176.300 0.140 0.000 0.987 85 R CA -0.988 55.234 56.100 0.203 0.000 0.908 85 R CB 1.694 32.054 30.300 0.100 0.000 1.213 85 R HN 0.490 nan 8.270 nan 0.000 0.468 86 Q N 0.837 120.572 119.800 -0.108 0.000 2.392 86 Q HA 0.262 4.591 4.340 -0.019 0.000 0.262 86 Q C -0.115 175.746 176.000 -0.231 0.000 1.003 86 Q CA 0.086 55.589 55.803 -0.499 0.000 0.888 86 Q CB 1.093 29.568 28.738 -0.439 0.000 1.260 86 Q HN 0.678 nan 8.270 nan 0.000 0.435 87 A N 2.030 124.706 122.820 -0.240 0.000 2.388 87 A HA 0.288 4.596 4.320 -0.019 0.000 0.257 87 A C 0.410 177.937 177.584 -0.095 0.000 1.095 87 A CA -0.427 51.551 52.037 -0.099 0.000 0.791 87 A CB 0.219 19.181 19.000 -0.063 0.000 1.029 87 A HN 0.745 nan 8.150 nan 0.000 0.489 88 T N 0.489 115.011 114.554 -0.054 0.000 2.788 88 T HA 0.347 4.686 4.350 -0.019 0.000 0.287 88 T C -1.936 172.741 174.700 -0.038 0.000 1.007 88 T CA -1.124 60.950 62.100 -0.044 0.000 1.005 88 T CB 0.429 69.280 68.868 -0.027 0.000 1.012 88 T HN 0.320 nan 8.240 nan 0.000 0.530 89 P HA -0.070 nan 4.420 nan 0.000 0.216 89 P C 1.292 178.581 177.300 -0.018 0.000 1.150 89 P CA 1.000 64.087 63.100 -0.021 0.000 0.837 89 P CB 0.045 31.736 31.700 -0.015 0.000 0.786 90 E N -0.171 120.018 120.200 -0.018 0.000 2.051 90 E HA -0.189 4.150 4.350 -0.019 0.000 0.192 90 E C 1.940 178.528 176.600 -0.019 0.000 0.991 90 E CA 1.322 57.711 56.400 -0.018 0.000 0.799 90 E CB -0.846 28.845 29.700 -0.015 0.000 0.748 90 E HN 0.408 nan 8.360 nan 0.000 0.449 91 E N 0.000 120.188 120.200 -0.020 0.000 2.077 91 E HA -0.130 4.209 4.350 -0.019 0.000 0.193 91 E C 2.079 178.665 176.600 -0.024 0.000 0.989 91 E CA 1.145 57.533 56.400 -0.019 0.000 0.800 91 E CB -0.001 29.690 29.700 -0.015 0.000 0.746 91 E HN 0.056 nan 8.360 nan 0.000 0.452 92 V N 1.139 121.038 119.914 -0.025 0.000 2.343 92 V HA -0.249 3.860 4.120 -0.019 0.000 0.247 92 V C 2.218 178.302 176.094 -0.017 0.000 1.051 92 V CA 1.724 64.010 62.300 -0.024 0.000 1.036 92 V CB -0.445 31.368 31.823 -0.018 0.000 0.654 92 V HN 0.179 nan 8.190 nan 0.000 0.451 93 R N -0.226 120.264 120.500 -0.015 0.000 2.075 93 R HA -0.176 4.153 4.340 -0.019 0.000 0.232 93 R C 2.409 178.682 176.300 -0.045 0.000 1.126 93 R CA 1.700 57.784 56.100 -0.026 0.000 0.963 93 R CB -0.228 30.053 30.300 -0.031 0.000 0.858 93 R HN 0.654 nan 8.270 nan 0.000 0.435 94 E N 0.871 121.049 120.200 -0.036 0.000 2.047 94 E HA -0.161 4.178 4.350 -0.019 0.000 0.191 94 E C 1.917 178.497 176.600 -0.033 0.000 0.987 94 E CA 0.919 57.297 56.400 -0.035 0.000 0.799 94 E CB 0.049 29.734 29.700 -0.026 0.000 0.752 94 E HN 0.222 nan 8.360 nan 0.000 0.449 95 L N 0.271 121.473 121.223 -0.035 0.000 2.027 95 L HA -0.127 4.202 4.340 -0.019 0.000 0.206 95 L C 2.899 179.735 176.870 -0.056 0.000 1.074 95 L CA 1.801 56.617 54.840 -0.040 0.000 0.745 95 L CB -0.553 41.477 42.059 -0.048 0.000 0.898 95 L HN 0.359 nan 8.230 nan 0.000 0.433 96 T N -4.365 110.137 114.554 -0.088 0.000 3.040 96 T HA 0.223 4.562 4.350 -0.019 0.000 0.252 96 T C 1.491 176.261 174.700 0.117 0.000 1.064 96 T CA 0.594 62.622 62.100 -0.120 0.000 1.110 96 T CB 0.659 69.394 68.868 -0.222 0.000 0.921 96 T HN 0.464 nan 8.240 nan 0.000 0.480 97 G N 0.717 109.497 108.800 -0.033 0.000 2.157 97 G HA2 -0.114 3.835 3.960 -0.019 0.000 0.239 97 G HA3 -0.114 3.835 3.960 -0.019 0.000 0.239 97 G C -0.132 174.361 174.900 -0.678 0.000 0.982 97 G CA 0.071 44.990 45.100 -0.301 0.000 0.650 97 G HN 0.575 nan 8.290 nan 0.000 0.527 98 F N -0.065 119.877 119.950 -0.013 0.000 2.650 98 F HA 0.831 5.355 4.527 -0.005 0.000 0.320 98 F C 0.431 176.223 175.800 -0.013 0.000 1.091 98 F CA -0.694 57.306 58.000 0.002 0.000 0.962 98 F CB 1.365 40.380 39.000 0.025 0.000 1.363 98 F HN 0.304 nan 8.300 nan 0.000 0.482 99 A N 0.997 123.936 122.820 0.198 0.000 2.293 99 A HA 0.676 4.985 4.320 -0.019 0.000 0.302 99 A C -0.164 177.471 177.584 0.086 0.000 1.119 99 A CA -0.568 51.527 52.037 0.098 0.000 0.823 99 A CB 0.177 19.218 19.000 0.068 0.000 1.097 99 A HN 0.680 nan 8.150 nan 0.000 0.491 100 I N 0.871 121.466 120.570 0.042 0.000 2.932 100 I HA 0.172 4.331 4.170 -0.019 0.000 0.295 100 I C 1.613 177.748 176.117 0.030 0.000 1.227 100 I CA 1.977 63.292 61.300 0.024 0.000 1.429 100 I CB 0.310 38.308 38.000 -0.003 0.000 1.339 100 I HN 1.081 nan 8.210 nan 0.000 0.589 101 G N 3.945 112.760 108.800 0.026 0.000 2.284 101 G HA2 -0.216 3.733 3.960 -0.019 0.000 0.230 101 G HA3 -0.216 3.733 3.960 -0.019 0.000 0.230 101 G C 0.814 175.731 174.900 0.028 0.000 1.021 101 G CA 0.074 45.188 45.100 0.024 0.000 0.619 101 G HN 1.097 nan 8.290 nan 0.000 0.510 102 G N -0.270 108.555 108.800 0.042 0.000 4.165 102 G HA2 0.510 4.458 3.960 -0.019 0.000 0.287 102 G HA3 0.510 4.458 3.960 -0.019 0.000 0.287 102 G C 0.230 175.128 174.900 -0.003 0.000 1.019 102 G CA 0.625 45.745 45.100 0.034 0.000 0.806 102 G HN 1.008 nan 8.290 nan 0.000 0.447 103 V N 3.662 123.582 119.914 0.010 0.000 2.509 103 V HA 0.152 4.260 4.120 -0.019 0.000 0.297 103 V C -1.347 174.698 176.094 -0.081 0.000 1.014 103 V CA -0.696 61.587 62.300 -0.027 0.000 1.127 103 V CB 0.896 32.731 31.823 0.019 0.000 0.925 103 V HN 0.241 nan 8.190 nan 0.000 0.480 104 P HA 0.340 nan 4.420 nan 0.000 0.280 104 P C -2.320 175.017 177.300 0.062 0.000 1.272 104 P CA -2.036 60.986 63.100 -0.129 0.000 0.819 104 P CB 1.224 32.706 31.700 -0.364 0.000 1.122 105 P HA 0.008 nan 4.420 nan 0.000 0.241 105 P C 0.442 177.615 177.300 -0.211 0.000 1.191 105 P CA 0.649 63.747 63.100 -0.005 0.000 0.771 105 P CB 0.264 31.966 31.700 0.003 0.000 0.929 106 V N -6.273 113.496 119.914 -0.242 0.000 3.167 106 V HA 0.873 4.981 4.120 -0.019 0.000 0.310 106 V C 0.665 176.625 176.094 -0.225 0.000 1.207 106 V CA -0.395 61.694 62.300 -0.351 0.000 1.059 106 V CB 0.797 32.493 31.823 -0.211 0.000 1.079 106 V HN 0.110 nan 8.190 nan 0.000 0.446 107 G N 0.146 108.881 108.800 -0.108 0.000 2.176 107 G HA2 -0.203 3.746 3.960 -0.019 0.000 0.252 107 G HA3 -0.203 3.746 3.960 -0.019 0.000 0.252 107 G C 0.020 175.146 174.900 0.378 0.000 1.024 107 G CA 0.755 45.946 45.100 0.152 0.000 0.755 107 G HN 1.322 nan 8.290 nan 0.000 0.507 108 H N -0.843 118.323 119.070 0.160 0.000 2.546 108 H HA 0.313 4.855 4.556 -0.025 0.000 0.365 108 H C 1.213 176.584 175.328 0.070 0.000 1.220 108 H CA -0.459 55.676 56.048 0.144 0.000 1.386 108 H CB 0.666 30.482 29.762 0.090 0.000 1.510 108 H HN 0.091 nan 8.280 nan 0.000 0.591 109 N N -0.020 118.782 118.700 0.170 0.000 2.405 109 N HA 0.002 4.730 4.740 -0.019 0.000 0.175 109 N C -0.273 175.269 175.510 0.054 0.000 1.051 109 N CA 0.667 53.759 53.050 0.071 0.000 0.899 109 N CB 0.668 39.166 38.487 0.019 0.000 1.000 109 N HN 0.421 nan 8.380 nan 0.000 0.451 110 T N 2.275 116.870 114.554 0.069 0.000 2.886 110 T HA 0.338 4.677 4.350 -0.019 0.000 0.292 110 T C -2.757 171.977 174.700 0.058 0.000 1.012 110 T CA -1.164 60.957 62.100 0.035 0.000 0.982 110 T CB 2.967 71.835 68.868 0.001 0.000 1.018 110 T HN -0.038 nan 8.240 nan 0.000 0.451 111 P HA 0.337 nan 4.420 nan 0.000 0.280 111 P C -0.941 176.349 177.300 -0.016 0.000 1.300 111 P CA -0.317 62.791 63.100 0.015 0.000 0.785 111 P CB 0.469 32.163 31.700 -0.010 0.000 0.874 112 L N 6.068 127.295 121.223 0.007 0.000 2.325 112 L HA 0.444 4.773 4.340 -0.019 0.000 0.278 112 L C -2.039 174.777 176.870 -0.091 0.000 1.023 112 L CA -2.359 52.446 54.840 -0.059 0.000 0.811 112 L CB 1.526 43.574 42.059 -0.019 0.000 1.249 112 L HN 0.129 nan 8.230 nan 0.000 0.431 113 P HA 0.189 nan 4.420 nan 0.000 0.268 113 P C -1.017 176.131 177.300 -0.253 0.000 1.204 113 P CA -0.046 62.947 63.100 -0.179 0.000 0.768 113 P CB 0.912 32.563 31.700 -0.081 0.000 0.842 114 A N 3.166 125.764 122.820 -0.370 0.000 2.365 114 A HA 0.696 5.005 4.320 -0.019 0.000 0.318 114 A C -1.522 175.731 177.584 -0.551 0.000 1.091 114 A CA -0.480 51.347 52.037 -0.350 0.000 0.763 114 A CB 0.833 19.738 19.000 -0.158 0.000 1.248 114 A HN 0.466 nan 8.150 nan 0.000 0.442 115 Y N 0.579 120.756 120.300 -0.205 0.000 2.409 115 Y HA 0.602 5.137 4.550 -0.025 0.000 0.343 115 Y C -0.329 175.561 175.900 -0.018 0.000 0.973 115 Y CA -0.656 57.372 58.100 -0.119 0.000 1.064 115 Y CB 2.244 40.605 38.460 -0.165 0.000 1.207 115 Y HN 0.658 nan 8.280 nan 0.000 0.452 116 L N 3.616 124.936 121.223 0.162 0.000 2.325 116 L HA 0.458 4.787 4.340 -0.019 0.000 0.281 116 L C -0.602 176.348 176.870 0.132 0.000 1.004 116 L CA -0.605 54.309 54.840 0.123 0.000 0.823 116 L CB 1.070 43.167 42.059 0.064 0.000 1.236 116 L HN 0.579 nan 8.230 nan 0.000 0.415 117 D N 3.686 124.166 120.400 0.134 0.000 2.502 117 D HA -0.102 4.527 4.640 -0.019 0.000 0.249 117 D C 1.204 177.558 176.300 0.089 0.000 1.188 117 D CA 0.704 54.771 54.000 0.112 0.000 0.890 117 D CB 0.941 41.807 40.800 0.109 0.000 1.140 117 D HN 0.789 nan 8.370 nan 0.000 0.505 118 E N 2.544 122.787 120.200 0.071 0.000 2.267 118 E HA -0.254 4.084 4.350 -0.019 0.000 0.197 118 E C 0.516 177.142 176.600 0.043 0.000 0.998 118 E CA 0.877 57.308 56.400 0.052 0.000 0.830 118 E CB 0.020 29.742 29.700 0.036 0.000 0.751 118 E HN 0.381 nan 8.360 nan 0.000 0.491 119 D N 1.081 121.514 120.400 0.055 0.000 2.264 119 D HA -0.069 4.559 4.640 -0.019 0.000 0.208 119 D C 1.923 178.286 176.300 0.105 0.000 0.966 119 D CA 0.653 54.683 54.000 0.050 0.000 0.864 119 D CB -0.096 40.750 40.800 0.078 0.000 0.933 119 D HN 0.290 nan 8.370 nan 0.000 0.499 120 L N 0.065 121.380 121.223 0.154 0.000 2.275 120 L HA -0.054 4.275 4.340 -0.019 0.000 0.215 120 L C 2.029 179.011 176.870 0.187 0.000 1.119 120 L CA 0.364 55.345 54.840 0.236 0.000 0.790 120 L CB -0.160 41.986 42.059 0.146 0.000 0.919 120 L HN 0.056 nan 8.230 nan 0.000 0.443 121 L N -0.531 120.740 121.223 0.080 0.000 2.552 121 L HA -0.000 4.329 4.340 -0.019 0.000 0.227 121 L C 2.141 179.001 176.870 -0.016 0.000 1.146 121 L CA 0.501 55.365 54.840 0.040 0.000 0.858 121 L CB -0.673 41.399 42.059 0.021 0.000 0.969 121 L HN 0.268 nan 8.230 nan 0.000 0.451 122 G N -1.252 107.480 108.800 -0.114 0.000 3.088 122 G HA2 0.013 3.961 3.960 -0.019 0.000 0.212 122 G HA3 0.013 3.961 3.960 -0.019 0.000 0.212 122 G C -0.049 174.573 174.900 -0.463 0.000 1.173 122 G CA -0.025 44.891 45.100 -0.307 0.000 0.779 122 G HN 0.192 nan 8.290 nan 0.000 0.540 123 Y N -1.089 119.222 120.300 0.019 0.000 2.562 123 Y HA 0.385 4.957 4.550 0.037 0.000 0.343 123 Y C -1.394 174.516 175.900 0.015 0.000 1.025 123 Y CA -2.313 55.802 58.100 0.024 0.000 1.082 123 Y CB 2.289 40.770 38.460 0.034 0.000 1.264 123 Y HN -0.161 nan 8.280 nan 0.000 0.478 124 P HA -0.049 nan 4.420 nan 0.000 0.231 124 P C -0.655 176.688 177.300 0.071 0.000 1.168 124 P CA 1.099 64.258 63.100 0.099 0.000 0.779 124 P CB 0.929 32.680 31.700 0.086 0.000 0.844 125 E N -0.542 119.707 120.200 0.081 0.000 2.390 125 E HA 0.464 4.803 4.350 -0.019 0.000 0.280 125 E C -1.261 175.295 176.600 -0.073 0.000 0.992 125 E CA -1.071 55.305 56.400 -0.039 0.000 0.790 125 E CB 2.428 32.063 29.700 -0.109 0.000 1.248 125 E HN -0.150 nan 8.360 nan 0.000 0.447 126 V N -2.258 117.533 119.914 -0.206 0.000 3.141 126 V HA 0.750 4.859 4.120 -0.019 0.000 0.312 126 V C -1.638 174.213 176.094 -0.405 0.000 1.157 126 V CA -1.004 61.187 62.300 -0.182 0.000 1.041 126 V CB 1.578 33.342 31.823 -0.098 0.000 1.071 126 V HN 0.780 nan 8.190 nan 0.000 0.441 127 W N 1.014 122.186 121.300 -0.212 0.000 2.475 127 W HA 0.862 5.471 4.660 -0.086 0.000 0.320 127 W C 0.158 176.468 176.519 -0.347 0.000 1.022 127 W CA -0.160 57.027 57.345 -0.264 0.000 1.240 127 W CB 1.904 31.255 29.460 -0.181 0.000 1.328 127 W HN 0.979 nan 8.180 nan 0.000 0.439 128 A N 2.210 124.743 122.820 -0.478 0.000 2.306 128 A HA 0.892 5.201 4.320 -0.019 0.000 0.330 128 A C -0.018 177.334 177.584 -0.386 0.000 1.146 128 A CA -0.750 50.972 52.037 -0.525 0.000 0.827 128 A CB 0.588 19.081 19.000 -0.846 0.000 1.178 128 A HN 0.782 nan 8.150 nan 0.000 0.490 129 A N 0.145 122.867 122.820 -0.164 0.000 2.498 129 A HA 0.465 4.774 4.320 -0.019 0.000 0.239 129 A C 1.036 178.655 177.584 0.058 0.000 1.068 129 A CA 0.375 52.388 52.037 -0.041 0.000 0.766 129 A CB -0.138 18.844 19.000 -0.029 0.000 1.003 129 A HN 1.740 nan 8.150 nan 0.000 0.497 130 G N 0.142 109.015 108.800 0.122 0.000 3.707 130 G HA2 0.482 4.431 3.960 -0.019 0.000 0.286 130 G HA3 0.482 4.431 3.960 -0.019 0.000 0.286 130 G C 0.881 175.807 174.900 0.043 0.000 1.112 130 G CA 0.499 45.712 45.100 0.189 0.000 0.861 130 G HN 2.160 nan 8.290 nan 0.000 0.534 131 G N -0.573 108.188 108.800 -0.065 0.000 2.316 131 G HA2 -0.031 3.918 3.960 -0.019 0.000 0.203 131 G HA3 -0.031 3.918 3.960 -0.019 0.000 0.203 131 G C 0.393 175.389 174.900 0.159 0.000 0.999 131 G CA 0.527 45.618 45.100 -0.016 0.000 0.649 131 G HN 1.588 nan 8.290 nan 0.000 0.489 132 T N -3.185 111.427 114.554 0.096 0.000 2.792 132 T HA 0.675 5.014 4.350 -0.019 0.000 0.303 132 T C -2.725 172.008 174.700 0.056 0.000 1.310 132 T CA -0.491 61.664 62.100 0.092 0.000 1.007 132 T CB 2.319 71.241 68.868 0.089 0.000 1.335 132 T HN -0.120 nan 8.240 nan 0.000 0.504 133 P HA 0.188 nan 4.420 nan 0.000 0.234 133 P C 0.778 178.089 177.300 0.020 0.000 1.167 133 P CA 0.453 63.568 63.100 0.025 0.000 0.763 133 P CB 0.046 31.758 31.700 0.019 0.000 0.835 134 R N -1.122 119.396 120.500 0.030 0.000 2.393 134 R HA 0.458 4.787 4.340 -0.019 0.000 0.244 134 R C 0.277 176.600 176.300 0.039 0.000 0.920 134 R CA -0.161 55.954 56.100 0.025 0.000 1.076 134 R CB 0.577 30.893 30.300 0.026 0.000 1.119 134 R HN 0.065 nan 8.270 nan 0.000 0.524 135 A N 1.067 123.920 122.820 0.056 0.000 2.414 135 A HA 0.747 5.056 4.320 -0.019 0.000 0.306 135 A C -1.081 176.571 177.584 0.112 0.000 1.054 135 A CA -0.563 51.527 52.037 0.088 0.000 0.724 135 A CB 1.417 20.477 19.000 0.101 0.000 1.267 135 A HN 0.113 nan 8.150 nan 0.000 0.418 136 L N 1.365 122.691 121.223 0.172 0.000 2.465 136 L HA 0.730 5.058 4.340 -0.019 0.000 0.257 136 L C -1.381 175.723 176.870 0.389 0.000 0.988 136 L CA -0.660 54.316 54.840 0.228 0.000 0.827 136 L CB 2.494 44.692 42.059 0.231 0.000 1.397 136 L HN 0.879 nan 8.230 nan 0.000 0.410 137 F N 0.037 120.097 119.950 0.183 0.000 2.569 137 F HA 0.733 5.278 4.527 0.030 0.000 0.312 137 F C -0.445 175.249 175.800 -0.177 0.000 1.109 137 F CA -1.086 56.941 58.000 0.045 0.000 0.919 137 F CB 1.251 40.228 39.000 -0.038 0.000 1.211 137 F HN 0.451 nan 8.300 nan 0.000 0.446 138 R N 2.834 123.069 120.500 -0.443 0.000 2.459 138 R HA 0.928 5.257 4.340 -0.019 0.000 0.281 138 R C -1.183 174.876 176.300 -0.401 0.000 1.050 138 R CA -0.488 55.006 56.100 -1.011 0.000 1.055 138 R CB 1.422 30.766 30.300 -1.593 0.000 1.045 138 R HN 1.157 nan 8.270 nan 0.000 0.495 139 A N 1.150 123.732 122.820 -0.397 0.000 2.608 139 A HA 0.428 4.737 4.320 -0.019 0.000 0.292 139 A C -0.592 176.912 177.584 -0.133 0.000 1.066 139 A CA -0.682 51.269 52.037 -0.144 0.000 0.676 139 A CB 1.442 20.422 19.000 -0.033 0.000 1.277 139 A HN 0.908 nan 8.150 nan 0.000 0.413 140 T N -0.703 113.834 114.554 -0.028 0.000 2.882 140 T HA 0.520 4.858 4.350 -0.019 0.000 0.287 140 T C -1.976 172.726 174.700 0.002 0.000 1.014 140 T CA -1.235 60.862 62.100 -0.006 0.000 1.049 140 T CB 0.915 69.805 68.868 0.037 0.000 1.001 140 T HN 0.205 nan 8.240 nan 0.000 0.525 141 P HA -0.030 nan 4.420 nan 0.000 0.216 141 P C 1.470 178.785 177.300 0.025 0.000 1.150 141 P CA 1.123 64.238 63.100 0.024 0.000 0.837 141 P CB 0.093 31.823 31.700 0.050 0.000 0.786 142 K N -0.215 120.207 120.400 0.038 0.000 2.057 142 K HA -0.166 4.143 4.320 -0.019 0.000 0.207 142 K C 2.029 178.667 176.600 0.063 0.000 1.049 142 K CA 1.399 57.715 56.287 0.047 0.000 0.931 142 K CB -0.264 32.269 32.500 0.055 0.000 0.714 142 K HN 0.253 nan 8.250 nan 0.000 0.440 143 E N 0.620 120.871 120.200 0.086 0.000 2.106 143 E HA -0.192 4.146 4.350 -0.019 0.000 0.192 143 E C 1.956 178.540 176.600 -0.027 0.000 0.984 143 E CA 0.687 57.161 56.400 0.122 0.000 0.806 143 E CB -0.046 29.776 29.700 0.204 0.000 0.750 143 E HN 0.090 nan 8.360 nan 0.000 0.458 144 L N 1.059 122.264 121.223 -0.031 0.000 2.042 144 L HA -0.180 4.149 4.340 -0.019 0.000 0.210 144 L C 2.017 178.844 176.870 -0.071 0.000 1.076 144 L CA 1.540 56.340 54.840 -0.067 0.000 0.749 144 L CB -0.284 41.742 42.059 -0.055 0.000 0.893 144 L HN 0.122 nan 8.230 nan 0.000 0.432 145 L N -0.986 120.217 121.223 -0.035 0.000 2.093 145 L HA -0.151 4.177 4.340 -0.019 0.000 0.208 145 L C 2.600 179.444 176.870 -0.043 0.000 1.085 145 L CA 1.080 55.902 54.840 -0.029 0.000 0.755 145 L CB -0.776 41.282 42.059 -0.002 0.000 0.904 145 L HN 0.365 nan 8.230 nan 0.000 0.435 146 A N -0.191 122.611 122.820 -0.031 0.000 1.969 146 A HA -0.122 4.186 4.320 -0.019 0.000 0.218 146 A C 2.219 179.716 177.584 -0.145 0.000 1.169 146 A CA 1.219 53.249 52.037 -0.011 0.000 0.635 146 A CB -0.495 18.593 19.000 0.148 0.000 0.810 146 A HN 0.361 nan 8.150 nan 0.000 0.445 147 L N -0.495 120.545 121.223 -0.305 0.000 2.131 147 L HA -0.098 4.231 4.340 -0.019 0.000 0.206 147 L C 2.868 179.602 176.870 -0.226 0.000 1.087 147 L CA 1.762 56.360 54.840 -0.404 0.000 0.767 147 L CB -0.395 41.397 42.059 -0.446 0.000 0.917 147 L HN 0.665 nan 8.230 nan 0.000 0.441 148 T N -4.855 109.603 114.554 -0.159 0.000 3.034 148 T HA 0.178 4.516 4.350 -0.019 0.000 0.248 148 T C 1.490 176.128 174.700 -0.103 0.000 1.040 148 T CA 0.560 62.584 62.100 -0.127 0.000 1.107 148 T CB 0.457 69.266 68.868 -0.097 0.000 0.932 148 T HN 0.348 nan 8.240 nan 0.000 0.474 149 G N 1.911 110.660 108.800 -0.085 0.000 2.176 149 G HA2 0.009 3.958 3.960 -0.019 0.000 0.252 149 G HA3 0.009 3.958 3.960 -0.019 0.000 0.252 149 G C 0.269 175.115 174.900 -0.089 0.000 1.024 149 G CA 0.078 45.135 45.100 -0.071 0.000 0.755 149 G HN 1.172 nan 8.290 nan 0.000 0.507 150 A N -0.652 122.115 122.820 -0.088 0.000 2.386 150 A HA 0.643 4.951 4.320 -0.019 0.000 0.248 150 A C 0.643 178.173 177.584 -0.089 0.000 1.082 150 A CA 0.668 52.638 52.037 -0.113 0.000 0.789 150 A CB 0.468 19.424 19.000 -0.073 0.000 1.025 150 A HN 0.861 nan 8.150 nan 0.000 0.490 151 Q N 1.484 121.208 119.800 -0.126 0.000 2.274 151 Q HA 0.470 4.799 4.340 -0.019 0.000 0.256 151 Q C -0.981 175.055 176.000 0.059 0.000 0.927 151 Q CA -0.585 55.196 55.803 -0.036 0.000 0.939 151 Q CB 0.937 29.647 28.738 -0.046 0.000 1.201 151 Q HN 0.540 nan 8.270 nan 0.000 0.426 152 V N 3.062 123.012 119.914 0.060 0.000 2.655 152 V HA 0.472 4.580 4.120 -0.019 0.000 0.300 152 V C 0.142 176.301 176.094 0.109 0.000 1.044 152 V CA 0.523 62.869 62.300 0.077 0.000 1.095 152 V CB 0.564 32.417 31.823 0.050 0.000 0.952 152 V HN 0.890 nan 8.190 nan 0.000 0.485 153 A N 3.612 126.504 122.820 0.120 0.000 2.609 153 A HA 0.612 4.921 4.320 -0.019 0.000 0.291 153 A C -1.067 176.561 177.584 0.072 0.000 1.096 153 A CA -0.698 51.406 52.037 0.110 0.000 0.684 153 A CB 1.554 20.655 19.000 0.168 0.000 1.282 153 A HN 0.717 nan 8.150 nan 0.000 0.412 154 D N 1.094 121.517 120.400 0.037 0.000 2.352 154 D HA 0.449 5.078 4.640 -0.019 0.000 0.245 154 D C 0.323 176.622 176.300 -0.003 0.000 1.224 154 D CA 0.111 54.119 54.000 0.014 0.000 0.879 154 D CB 0.197 40.995 40.800 -0.002 0.000 1.057 154 D HN 0.360 nan 8.370 nan 0.000 0.491 155 L N 3.115 124.343 121.223 0.009 0.000 2.717 155 L HA 0.134 4.463 4.340 -0.019 0.000 0.239 155 L C 1.236 178.076 176.870 -0.051 0.000 1.086 155 L CA -0.296 54.532 54.840 -0.020 0.000 0.897 155 L CB -0.123 41.965 42.059 0.049 0.000 1.214 155 L HN 0.337 nan 8.230 nan 0.000 0.508 156 K N 1.311 121.699 120.400 -0.021 0.000 2.219 156 K HA 0.173 4.481 4.320 -0.019 0.000 0.258 156 K C -0.357 176.220 176.600 -0.038 0.000 1.008 156 K CA -0.393 55.880 56.287 -0.023 0.000 0.928 156 K CB 0.903 33.404 32.500 0.002 0.000 0.983 156 K HN -0.041 nan 8.250 nan 0.000 0.484 157 E N 0.180 120.358 120.200 -0.035 0.000 2.338 157 E HA 0.280 4.618 4.350 -0.019 0.000 0.272 157 E C -0.129 176.458 176.600 -0.022 0.000 1.029 157 E CA -0.235 56.144 56.400 -0.036 0.000 0.872 157 E CB 1.353 31.034 29.700 -0.032 0.000 1.015 157 E HN 0.765 nan 8.360 nan 0.000 0.417 158 G N 0.000 108.786 108.800 -0.023 0.000 5.446 158 G HA2 0.000 3.949 3.960 -0.019 0.000 0.244 158 G HA3 0.000 3.949 3.960 -0.019 0.000 0.244 158 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 158 G HN 0.000 nan 8.290 nan 0.000 0.925