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 3g2o_1_B DATA FIRST_RESID 9 DATA SEQUENCE PVRTPHAXXX XXXXXXXXXX CDFYXXXXXX XXXXXXXXAD GTSEAREFAT DATA SEQUENCE RTGPVSGPVL ELAAGMGRLT FPFLDLGWEV TALELSTSVL AAFRKRLAEA DATA SEQUENCE PADVRDRCTL VQGDMSAFAL DKRFGTVVIS SGSINELDEA DRRGLYASVR DATA SEQUENCE EHLEPGGKFL LSLAMSEAAE SEPLERKQEL PXXXGRRYVL HVRHLPAEEI DATA SEQUENCE QEITIHPADX XXXXXXVCTH RRRLLAPDQV VRELVRSGFD VIAQTPFASG DATA SEQUENCE GAGRKDMVLV EAVMP 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.323 177.300 0.038 0.000 1.155 9 P CA 0.000 63.130 63.100 0.050 0.000 0.800 9 P CB 0.000 31.723 31.700 0.039 0.000 0.726 10 V N 1.830 121.770 119.914 0.043 0.000 2.406 10 V HA 0.665 4.779 4.120 -0.011 0.000 0.272 10 V C 1.196 177.303 176.094 0.021 0.000 1.043 10 V CA -0.135 62.181 62.300 0.025 0.000 0.915 10 V CB 1.046 32.877 31.823 0.015 0.000 0.988 10 V HN 0.835 nan 8.190 nan 0.000 0.466 11 R N 2.778 123.286 120.500 0.013 0.000 2.391 11 R HA 0.535 4.869 4.340 -0.011 0.000 0.310 11 R C 0.582 176.886 176.300 0.007 0.000 1.174 11 R CA 0.039 56.145 56.100 0.010 0.000 1.118 11 R CB -0.146 30.157 30.300 0.006 0.000 1.134 11 R HN 0.924 nan 8.270 nan 0.000 0.524 12 T N -0.103 114.457 114.554 0.010 0.000 2.802 12 T HA 0.193 4.536 4.350 -0.011 0.000 0.305 12 T C -1.028 173.687 174.700 0.025 0.000 1.053 12 T CA -0.709 61.400 62.100 0.014 0.000 1.058 12 T CB 1.200 70.076 68.868 0.014 0.000 0.988 12 T HN 0.366 nan 8.240 nan 0.000 0.539 13 P HA -0.133 nan 4.420 nan 0.000 0.226 13 P C 0.614 177.939 177.300 0.041 0.000 1.146 13 P CA 1.084 64.202 63.100 0.030 0.000 0.773 13 P CB -0.166 31.555 31.700 0.035 0.000 0.772 14 H N -0.195 118.853 119.070 -0.037 0.000 2.595 14 H HA 0.538 5.088 4.556 -0.010 0.000 0.264 14 H C 0.016 175.300 175.328 -0.075 0.000 1.503 14 H CA -0.229 55.788 56.048 -0.052 0.000 1.142 14 H CB 0.035 29.755 29.762 -0.071 0.000 1.554 14 H HN 0.056 nan 8.280 nan 0.000 0.501 30 D N 1.152 121.596 120.400 0.073 0.000 2.451 30 D HA 0.310 4.943 4.640 -0.011 0.000 0.259 30 D C 0.067 176.442 176.300 0.125 0.000 1.201 30 D CA -0.232 53.844 54.000 0.127 0.000 1.028 30 D CB 0.779 41.667 40.800 0.147 0.000 1.095 30 D HN 0.568 nan 8.370 nan 0.000 0.539 31 F N -0.570 119.356 119.950 -0.040 0.000 2.731 31 F HA 0.160 4.681 4.527 -0.010 0.000 0.298 31 F C -0.302 175.175 175.800 -0.538 0.000 1.106 31 F CA 0.151 57.993 58.000 -0.263 0.000 1.329 31 F CB 0.354 39.190 39.000 -0.274 0.000 1.100 31 F HN 0.231 nan 8.300 nan 0.000 0.592 48 D N 1.268 121.660 120.400 -0.014 0.000 2.458 48 D HA 0.390 5.023 4.640 -0.011 0.000 0.243 48 D C 1.362 177.648 176.300 -0.024 0.000 1.146 48 D CA 1.398 55.382 54.000 -0.028 0.000 0.877 48 D CB 1.054 41.838 40.800 -0.028 0.000 1.176 48 D HN 0.721 nan 8.370 nan 0.000 0.461 49 G N 2.276 111.046 108.800 -0.051 0.000 3.088 49 G HA2 -0.077 3.877 3.960 -0.011 0.000 0.212 49 G HA3 -0.077 3.877 3.960 -0.011 0.000 0.212 49 G C 1.284 176.134 174.900 -0.083 0.000 1.173 49 G CA 0.133 45.194 45.100 -0.066 0.000 0.779 49 G HN 0.567 nan 8.290 nan 0.000 0.540 50 T N 0.841 115.357 114.554 -0.064 0.000 2.684 50 T HA -0.150 4.193 4.350 -0.011 0.000 0.267 50 T C 2.802 177.480 174.700 -0.037 0.000 1.036 50 T CA 1.772 63.833 62.100 -0.065 0.000 1.148 50 T CB -0.120 68.722 68.868 -0.045 0.000 0.863 50 T HN 0.293 nan 8.240 nan 0.000 0.436 51 S N 0.597 116.299 115.700 0.003 0.000 2.368 51 S HA -0.084 4.379 4.470 -0.011 0.000 0.224 51 S C 2.083 176.705 174.600 0.037 0.000 1.029 51 S CA 1.031 59.250 58.200 0.031 0.000 0.988 51 S CB -0.253 62.990 63.200 0.072 0.000 0.838 51 S HN 0.594 nan 8.310 nan 0.000 0.462 52 E N 1.199 121.461 120.200 0.104 0.000 2.077 52 E HA -0.148 4.196 4.350 -0.011 0.000 0.193 52 E C 2.116 178.809 176.600 0.155 0.000 0.989 52 E CA 1.009 57.506 56.400 0.161 0.000 0.800 52 E CB -0.230 29.644 29.700 0.290 0.000 0.746 52 E HN 0.468 nan 8.360 nan 0.000 0.452 53 A N 1.257 124.122 122.820 0.074 0.000 1.902 53 A HA -0.201 4.112 4.320 -0.011 0.000 0.217 53 A C 2.183 179.868 177.584 0.167 0.000 1.181 53 A CA 1.638 53.712 52.037 0.060 0.000 0.623 53 A CB -0.552 18.234 19.000 -0.357 0.000 0.818 53 A HN 0.222 nan 8.150 nan 0.000 0.443 54 R N -0.514 119.999 120.500 0.022 0.000 2.120 54 R HA -0.178 4.155 4.340 -0.011 0.000 0.234 54 R C 2.066 178.349 176.300 -0.028 0.000 1.123 54 R CA 1.721 57.821 56.100 -0.001 0.000 0.975 54 R CB -0.188 30.096 30.300 -0.025 0.000 0.866 54 R HN 0.522 nan 8.270 nan 0.000 0.446 55 E N -0.113 119.994 120.200 -0.156 0.000 2.077 55 E HA -0.168 4.176 4.350 -0.011 0.000 0.193 55 E C 1.467 177.904 176.600 -0.271 0.000 0.989 55 E CA 1.544 57.711 56.400 -0.388 0.000 0.800 55 E CB -0.287 28.786 29.700 -1.044 0.000 0.746 55 E HN 0.334 nan 8.360 nan 0.000 0.452 56 F N 0.442 120.350 119.950 -0.069 0.000 2.126 56 F HA -0.150 4.378 4.527 0.001 0.000 0.299 56 F C 2.358 178.260 175.800 0.169 0.000 1.096 56 F CA 1.336 59.395 58.000 0.099 0.000 1.255 56 F CB -0.779 38.400 39.000 0.298 0.000 0.997 56 F HN 0.141 nan 8.300 nan 0.000 0.479 57 A N -0.744 122.282 122.820 0.343 0.000 1.969 57 A HA -0.153 4.160 4.320 -0.011 0.000 0.218 57 A C 2.200 179.909 177.584 0.209 0.000 1.169 57 A CA 2.090 54.332 52.037 0.342 0.000 0.635 57 A CB -1.247 17.855 19.000 0.171 0.000 0.810 57 A HN 0.354 nan 8.150 nan 0.000 0.445 58 T N 0.104 114.715 114.554 0.095 0.000 2.746 58 T HA -0.102 4.241 4.350 -0.011 0.000 0.267 58 T C 1.675 176.399 174.700 0.041 0.000 1.039 58 T CA 1.351 63.475 62.100 0.040 0.000 1.142 58 T CB -0.171 68.681 68.868 -0.027 0.000 0.866 58 T HN 0.390 nan 8.240 nan 0.000 0.444 59 R N 0.642 121.161 120.500 0.032 0.000 2.334 59 R HA 0.245 4.578 4.340 -0.011 0.000 0.220 59 R C 1.832 178.167 176.300 0.058 0.000 0.917 59 R CA 0.326 56.437 56.100 0.019 0.000 1.073 59 R CB -0.597 29.682 30.300 -0.036 0.000 1.056 59 R HN 0.294 nan 8.270 nan 0.000 0.506 60 T N -1.315 113.300 114.554 0.101 0.000 3.026 60 T HA 0.265 4.609 4.350 -0.011 0.000 0.245 60 T C 1.090 175.820 174.700 0.049 0.000 1.004 60 T CA 1.075 63.219 62.100 0.073 0.000 1.069 60 T CB 0.189 69.099 68.868 0.070 0.000 1.005 60 T HN 0.440 nan 8.240 nan 0.000 0.472 61 G N 1.342 110.192 108.800 0.082 0.000 2.609 61 G HA2 -0.260 3.694 3.960 -0.011 0.000 0.288 61 G HA3 -0.260 3.694 3.960 -0.011 0.000 0.288 61 G C -1.196 173.737 174.900 0.056 0.000 1.211 61 G CA 0.252 45.390 45.100 0.064 0.000 0.963 61 G HN 0.448 nan 8.290 nan 0.000 0.541 62 P HA 0.212 nan 4.420 nan 0.000 0.215 62 P C 1.218 178.500 177.300 -0.030 0.000 1.157 62 P CA 1.658 64.763 63.100 0.008 0.000 0.863 62 P CB -0.176 31.522 31.700 -0.003 0.000 0.787 63 V N 0.685 120.545 119.914 -0.089 0.000 5.406 63 V HA -0.180 3.933 4.120 -0.011 0.000 0.332 63 V C -0.119 175.877 176.094 -0.164 0.000 0.696 63 V CA 0.301 62.480 62.300 -0.202 0.000 1.250 63 V CB -1.655 29.883 31.823 -0.475 0.000 1.476 63 V HN 0.398 nan 8.190 nan 0.000 0.451 64 S N 5.529 121.162 115.700 -0.111 0.000 2.545 64 S HA 0.802 5.265 4.470 -0.011 0.000 0.275 64 S C 0.785 175.320 174.600 -0.107 0.000 1.299 64 S CA 0.275 58.424 58.200 -0.086 0.000 1.048 64 S CB 1.409 64.577 63.200 -0.054 0.000 0.938 64 S HN 2.720 nan 8.310 nan 0.000 0.496 65 G N 2.470 111.214 108.800 -0.093 0.000 2.829 65 G HA2 -0.082 3.871 3.960 -0.011 0.000 0.628 65 G HA3 -0.082 3.871 3.960 -0.011 0.000 0.628 65 G C -2.961 171.884 174.900 -0.091 0.000 1.412 65 G CA -0.768 44.282 45.100 -0.084 0.000 0.864 65 G HN 0.733 nan 8.290 nan 0.000 0.544 66 P HA 0.417 nan 4.420 nan 0.000 0.269 66 P C -0.195 177.203 177.300 0.163 0.000 1.215 66 P CA -0.133 63.015 63.100 0.080 0.000 0.780 66 P CB 1.063 32.846 31.700 0.138 0.000 0.898 67 V N 3.388 123.343 119.914 0.068 0.000 2.495 67 V HA 0.223 4.337 4.120 -0.011 0.000 0.298 67 V C 0.235 176.227 176.094 -0.170 0.000 1.031 67 V CA -0.811 61.433 62.300 -0.093 0.000 0.871 67 V CB 1.538 33.164 31.823 -0.328 0.000 0.988 67 V HN 0.406 nan 8.190 nan 0.000 0.432 68 L N 4.675 125.609 121.223 -0.481 0.000 2.257 68 L HA 0.517 4.850 4.340 -0.011 0.000 0.290 68 L C 0.006 176.672 176.870 -0.340 0.000 1.044 68 L CA 0.403 54.823 54.840 -0.700 0.000 0.810 68 L CB 0.988 42.271 42.059 -1.295 0.000 1.193 68 L HN 0.802 nan 8.230 nan 0.000 0.425 69 E N 5.696 125.766 120.200 -0.216 0.000 2.133 69 E HA 0.353 4.696 4.350 -0.011 0.000 0.274 69 E C -1.389 175.131 176.600 -0.133 0.000 0.930 69 E CA -0.646 55.698 56.400 -0.094 0.000 0.770 69 E CB 0.926 30.665 29.700 0.065 0.000 1.104 69 E HN 0.695 nan 8.360 nan 0.000 0.403 70 L N 3.397 124.550 121.223 -0.116 0.000 2.292 70 L HA 0.430 4.764 4.340 -0.011 0.000 0.284 70 L C 0.516 177.343 176.870 -0.072 0.000 1.065 70 L CA -0.343 54.401 54.840 -0.160 0.000 0.806 70 L CB 1.326 43.309 42.059 -0.126 0.000 1.175 70 L HN 0.883 nan 8.230 nan 0.000 0.431 71 A N 2.657 125.425 122.820 -0.086 0.000 2.578 71 A HA -0.176 4.138 4.320 -0.011 0.000 0.298 71 A C 1.297 178.876 177.584 -0.008 0.000 1.472 71 A CA 0.665 52.681 52.037 -0.035 0.000 0.734 71 A CB -1.547 17.442 19.000 -0.018 0.000 1.091 71 A HN 1.017 nan 8.150 nan 0.000 0.426 72 A N -0.288 122.544 122.820 0.020 0.000 2.168 72 A HA 0.455 4.769 4.320 -0.011 0.000 0.215 72 A C 2.614 180.186 177.584 -0.020 0.000 1.152 72 A CA 1.850 53.920 52.037 0.054 0.000 0.716 72 A CB -0.818 18.308 19.000 0.210 0.000 0.794 72 A HN 2.970 nan 8.150 nan 0.000 0.465 73 G N 0.147 108.945 108.800 -0.003 0.000 2.547 73 G HA2 -0.359 3.594 3.960 -0.011 0.000 0.271 73 G HA3 -0.359 3.594 3.960 -0.011 0.000 0.271 73 G C 0.688 175.493 174.900 -0.160 0.000 1.209 73 G CA 0.628 45.692 45.100 -0.060 0.000 0.959 73 G HN 1.165 nan 8.290 nan 0.000 0.563 74 M N 0.104 119.542 119.600 -0.270 0.000 2.626 74 M HA 0.522 4.996 4.480 -0.011 0.000 0.262 74 M C 1.299 177.071 176.300 -0.879 0.000 1.256 74 M CA 0.932 55.924 55.300 -0.513 0.000 0.981 74 M CB 0.019 32.506 32.600 -0.187 0.000 1.492 74 M HN 2.520 nan 8.290 nan 0.000 0.474 75 G N 1.764 110.018 108.800 -0.911 0.000 2.130 75 G HA2 -0.244 3.709 3.960 -0.011 0.000 0.216 75 G HA3 -0.244 3.709 3.960 -0.011 0.000 0.216 75 G C 0.753 175.560 174.900 -0.155 0.000 0.999 75 G CA 0.379 45.082 45.100 -0.661 0.000 0.686 75 G HN 0.620 nan 8.290 nan 0.000 0.515 76 R N -0.484 119.909 120.500 -0.177 0.000 2.117 76 R HA 0.007 4.340 4.340 -0.011 0.000 0.243 76 R C 2.169 178.366 176.300 -0.172 0.000 1.143 76 R CA 1.922 57.948 56.100 -0.123 0.000 0.968 76 R CB -0.174 30.063 30.300 -0.104 0.000 0.863 76 R HN 0.566 nan 8.270 nan 0.000 0.444 77 L N -1.465 119.596 121.223 -0.270 0.000 2.357 77 L HA 0.061 4.394 4.340 -0.011 0.000 0.211 77 L C 2.088 178.538 176.870 -0.700 0.000 1.075 77 L CA 0.538 55.037 54.840 -0.569 0.000 0.830 77 L CB -0.030 41.631 42.059 -0.664 0.000 0.996 77 L HN 0.158 nan 8.230 nan 0.000 0.467 78 T N 0.200 114.572 114.554 -0.303 0.000 2.746 78 T HA -0.135 4.209 4.350 -0.011 0.000 0.267 78 T C 1.657 176.268 174.700 -0.149 0.000 1.039 78 T CA 1.471 63.513 62.100 -0.096 0.000 1.142 78 T CB -0.322 68.573 68.868 0.046 0.000 0.866 78 T HN 0.048 nan 8.240 nan 0.000 0.444 79 F N 1.497 121.400 119.950 -0.079 0.000 2.102 79 F HA 0.048 4.567 4.527 -0.012 0.000 0.298 79 F C -0.478 175.262 175.800 -0.100 0.000 1.105 79 F CA 0.656 58.627 58.000 -0.047 0.000 1.239 79 F CB -1.707 37.257 39.000 -0.061 0.000 0.991 79 F HN 0.163 nan 8.300 nan 0.000 0.474 80 P HA -0.187 nan 4.420 nan 0.000 0.216 80 P C 1.624 178.817 177.300 -0.178 0.000 1.150 80 P CA 1.497 64.504 63.100 -0.154 0.000 0.843 80 P CB -0.202 31.331 31.700 -0.279 0.000 0.787 81 F N -0.994 118.801 119.950 -0.258 0.000 2.102 81 F HA -0.116 4.403 4.527 -0.014 0.000 0.298 81 F C 2.255 177.882 175.800 -0.289 0.000 1.105 81 F CA 0.864 58.579 58.000 -0.475 0.000 1.239 81 F CB -1.752 37.070 39.000 -0.297 0.000 0.991 81 F HN -0.163 nan 8.300 nan 0.000 0.474 82 L N -0.395 120.883 121.223 0.092 0.000 2.083 82 L HA -0.223 4.110 4.340 -0.011 0.000 0.209 82 L C 1.950 178.859 176.870 0.064 0.000 1.083 82 L CA 1.277 56.171 54.840 0.091 0.000 0.752 82 L CB -0.720 41.370 42.059 0.051 0.000 0.899 82 L HN 0.013 nan 8.230 nan 0.000 0.433 83 D N 0.082 120.504 120.400 0.036 0.000 2.309 83 D HA -0.098 4.535 4.640 -0.011 0.000 0.212 83 D C 2.033 178.326 176.300 -0.011 0.000 0.968 83 D CA 1.028 55.042 54.000 0.023 0.000 0.882 83 D CB -0.010 40.798 40.800 0.013 0.000 0.918 83 D HN 0.346 nan 8.370 nan 0.000 0.503 84 L N -0.999 120.174 121.223 -0.083 0.000 2.591 84 L HA 0.216 4.549 4.340 -0.011 0.000 0.228 84 L C 1.640 178.549 176.870 0.066 0.000 1.133 84 L CA 0.337 55.117 54.840 -0.099 0.000 0.880 84 L CB -0.041 41.785 42.059 -0.389 0.000 1.033 84 L HN 0.075 nan 8.230 nan 0.000 0.450 85 G N -1.803 107.064 108.800 0.111 0.000 2.176 85 G HA2 -0.248 3.705 3.960 -0.011 0.000 0.253 85 G HA3 -0.248 3.705 3.960 -0.011 0.000 0.253 85 G C -0.099 174.984 174.900 0.305 0.000 0.979 85 G CA -0.521 44.690 45.100 0.185 0.000 0.641 85 G HN 0.155 nan 8.290 nan 0.000 0.530 86 W N 1.434 122.762 121.300 0.047 0.000 2.193 86 W HA 0.516 5.167 4.660 -0.014 0.000 0.338 86 W C 0.832 177.366 176.519 0.025 0.000 1.310 86 W CA -0.666 56.693 57.345 0.023 0.000 1.243 86 W CB 0.266 29.725 29.460 -0.002 0.000 1.165 86 W HN 0.302 nan 8.180 nan 0.000 0.566 87 E N 1.530 121.853 120.200 0.204 0.000 2.167 87 E HA 0.401 4.744 4.350 -0.011 0.000 0.284 87 E C -1.285 175.400 176.600 0.141 0.000 1.016 87 E CA -0.278 56.201 56.400 0.132 0.000 0.817 87 E CB 0.722 30.466 29.700 0.072 0.000 1.080 87 E HN 0.167 nan 8.360 nan 0.000 0.397 88 V N 4.217 124.209 119.914 0.131 0.000 2.483 88 V HA 0.225 4.338 4.120 -0.011 0.000 0.297 88 V C -0.175 175.953 176.094 0.058 0.000 1.027 88 V CA -0.867 61.502 62.300 0.115 0.000 0.855 88 V CB 1.957 33.879 31.823 0.166 0.000 0.995 88 V HN 0.706 nan 8.190 nan 0.000 0.424 89 T N 4.751 119.335 114.554 0.049 0.000 2.723 89 T HA 0.546 4.889 4.350 -0.011 0.000 0.297 89 T C 0.270 174.908 174.700 -0.104 0.000 0.925 89 T CA -0.051 62.044 62.100 -0.009 0.000 1.030 89 T CB 0.927 69.838 68.868 0.073 0.000 0.905 89 T HN 0.885 nan 8.240 nan 0.000 0.502 90 A N 4.631 127.394 122.820 -0.096 0.000 2.249 90 A HA 0.661 4.974 4.320 -0.011 0.000 0.314 90 A C -0.231 177.293 177.584 -0.100 0.000 1.290 90 A CA -0.700 51.302 52.037 -0.059 0.000 0.893 90 A CB 0.262 19.273 19.000 0.017 0.000 1.165 90 A HN 0.896 nan 8.150 nan 0.000 0.530 91 L N 2.267 123.408 121.223 -0.136 0.000 2.295 91 L HA 0.811 5.144 4.340 -0.011 0.000 0.285 91 L C -0.422 176.390 176.870 -0.098 0.000 1.035 91 L CA -0.295 54.439 54.840 -0.177 0.000 0.806 91 L CB 1.371 43.211 42.059 -0.365 0.000 1.214 91 L HN 0.768 nan 8.230 nan 0.000 0.426 92 E N 3.460 123.623 120.200 -0.061 0.000 2.343 92 E HA 0.199 4.542 4.350 -0.011 0.000 0.278 92 E C -0.702 175.887 176.600 -0.017 0.000 0.910 92 E CA -0.646 55.747 56.400 -0.011 0.000 0.757 92 E CB 1.850 31.593 29.700 0.071 0.000 1.218 92 E HN 0.546 nan 8.360 nan 0.000 0.435 93 L N 2.728 123.944 121.223 -0.013 0.000 2.162 93 L HA 0.346 4.679 4.340 -0.011 0.000 0.205 93 L C 0.647 177.520 176.870 0.005 0.000 1.086 93 L CA 1.169 56.005 54.840 -0.006 0.000 0.778 93 L CB -0.026 42.030 42.059 -0.005 0.000 0.928 93 L HN 0.443 nan 8.230 nan 0.000 0.446 94 S N -1.224 114.483 115.700 0.011 0.000 2.499 94 S HA 0.105 4.569 4.470 -0.011 0.000 0.275 94 S C 1.279 175.893 174.600 0.024 0.000 1.257 94 S CA 0.088 58.297 58.200 0.015 0.000 1.050 94 S CB 0.840 64.047 63.200 0.012 0.000 0.937 94 S HN 0.433 nan 8.310 nan 0.000 0.490 95 T N 4.167 118.732 114.554 0.019 0.000 2.665 95 T HA -0.141 4.202 4.350 -0.011 0.000 0.268 95 T C 2.084 176.801 174.700 0.028 0.000 1.035 95 T CA 2.067 64.180 62.100 0.020 0.000 1.151 95 T CB -0.490 68.387 68.868 0.015 0.000 0.862 95 T HN 0.684 nan 8.240 nan 0.000 0.438 96 S N 0.005 115.720 115.700 0.025 0.000 2.368 96 S HA -0.087 4.376 4.470 -0.011 0.000 0.224 96 S C 2.123 176.747 174.600 0.039 0.000 1.029 96 S CA 1.058 59.274 58.200 0.027 0.000 0.988 96 S CB -0.392 62.819 63.200 0.018 0.000 0.838 96 S HN 0.305 nan 8.310 nan 0.000 0.462 97 V N 1.942 121.881 119.914 0.043 0.000 2.379 97 V HA -0.075 4.039 4.120 -0.011 0.000 0.245 97 V C 2.366 178.530 176.094 0.116 0.000 1.044 97 V CA 1.474 63.810 62.300 0.059 0.000 1.036 97 V CB -0.663 31.184 31.823 0.041 0.000 0.664 97 V HN 0.440 nan 8.190 nan 0.000 0.453 98 L N 0.246 121.534 121.223 0.108 0.000 2.012 98 L HA -0.224 4.110 4.340 -0.011 0.000 0.210 98 L C 2.778 179.720 176.870 0.120 0.000 1.073 98 L CA 1.772 56.687 54.840 0.125 0.000 0.748 98 L CB -0.808 41.283 42.059 0.054 0.000 0.891 98 L HN 0.371 nan 8.230 nan 0.000 0.431 99 A N -0.106 122.762 122.820 0.080 0.000 1.917 99 A HA -0.278 4.035 4.320 -0.011 0.000 0.219 99 A C 2.498 180.142 177.584 0.099 0.000 1.182 99 A CA 2.130 54.209 52.037 0.070 0.000 0.633 99 A CB -0.842 18.185 19.000 0.046 0.000 0.819 99 A HN 0.460 nan 8.150 nan 0.000 0.448 100 A N -1.536 121.349 122.820 0.107 0.000 1.902 100 A HA -0.061 4.252 4.320 -0.011 0.000 0.217 100 A C 2.165 179.865 177.584 0.194 0.000 1.181 100 A CA 1.398 53.499 52.037 0.107 0.000 0.623 100 A CB -0.737 18.300 19.000 0.062 0.000 0.818 100 A HN 0.635 nan 8.150 nan 0.000 0.443 101 F N -0.141 119.845 119.950 0.061 0.000 2.095 101 F HA -0.222 4.299 4.527 -0.011 0.000 0.298 101 F C 2.649 178.513 175.800 0.106 0.000 1.104 101 F CA 1.559 59.620 58.000 0.101 0.000 1.232 101 F CB -0.027 39.005 39.000 0.053 0.000 0.987 101 F HN 0.184 nan 8.300 nan 0.000 0.475 102 R N 0.551 121.203 120.500 0.254 0.000 2.081 102 R HA -0.230 4.103 4.340 -0.011 0.000 0.235 102 R C 2.208 178.590 176.300 0.137 0.000 1.131 102 R CA 1.794 57.960 56.100 0.109 0.000 0.960 102 R CB -0.222 30.103 30.300 0.042 0.000 0.856 102 R HN 0.082 nan 8.270 nan 0.000 0.436 103 K N 0.621 121.102 120.400 0.134 0.000 2.026 103 K HA -0.129 4.185 4.320 -0.011 0.000 0.208 103 K C 2.010 178.683 176.600 0.122 0.000 1.048 103 K CA 1.630 57.978 56.287 0.101 0.000 0.929 103 K CB -0.066 32.478 32.500 0.072 0.000 0.713 103 K HN 0.109 nan 8.250 nan 0.000 0.439 104 R N 0.025 120.631 120.500 0.177 0.000 2.091 104 R HA -0.094 4.239 4.340 -0.011 0.000 0.238 104 R C 2.397 178.872 176.300 0.291 0.000 1.136 104 R CA 1.714 57.910 56.100 0.159 0.000 0.959 104 R CB -0.535 29.860 30.300 0.158 0.000 0.856 104 R HN 0.217 nan 8.270 nan 0.000 0.437 105 L N 0.118 121.610 121.223 0.448 0.000 2.083 105 L HA -0.174 4.159 4.340 -0.011 0.000 0.209 105 L C 2.644 179.631 176.870 0.194 0.000 1.083 105 L CA 1.194 56.257 54.840 0.371 0.000 0.752 105 L CB -0.544 41.633 42.059 0.195 0.000 0.899 105 L HN 0.268 nan 8.230 nan 0.000 0.433 106 A N -0.243 122.656 122.820 0.132 0.000 1.972 106 A HA -0.214 4.100 4.320 -0.011 0.000 0.219 106 A C 2.094 179.719 177.584 0.069 0.000 1.169 106 A CA 1.576 53.661 52.037 0.080 0.000 0.635 106 A CB -0.353 18.682 19.000 0.059 0.000 0.810 106 A HN 0.459 nan 8.150 nan 0.000 0.446 107 E N -0.201 120.040 120.200 0.070 0.000 2.285 107 E HA 0.203 4.546 4.350 -0.011 0.000 0.194 107 E C 0.959 177.582 176.600 0.039 0.000 0.997 107 E CA 0.212 56.632 56.400 0.034 0.000 0.845 107 E CB -0.098 29.601 29.700 -0.002 0.000 0.782 107 E HN 0.635 nan 8.360 nan 0.000 0.491 108 A N 2.097 124.973 122.820 0.093 0.000 2.287 108 A HA 0.338 4.651 4.320 -0.011 0.000 0.273 108 A C -2.263 175.377 177.584 0.093 0.000 1.091 108 A CA -1.323 50.785 52.037 0.117 0.000 0.817 108 A CB -0.050 19.118 19.000 0.280 0.000 1.069 108 A HN -0.117 nan 8.150 nan 0.000 0.492 109 P HA 0.227 nan 4.420 nan 0.000 0.270 109 P C 0.806 178.145 177.300 0.067 0.000 1.223 109 P CA 0.540 63.678 63.100 0.062 0.000 0.785 109 P CB 0.583 32.316 31.700 0.055 0.000 0.923 110 A N 2.376 125.225 122.820 0.050 0.000 1.908 110 A HA -0.233 4.080 4.320 -0.011 0.000 0.218 110 A C 1.710 179.321 177.584 0.045 0.000 1.181 110 A CA 2.109 54.172 52.037 0.043 0.000 0.627 110 A CB -1.342 17.678 19.000 0.032 0.000 0.818 110 A HN 0.712 nan 8.150 nan 0.000 0.445 111 D N -0.041 120.387 120.400 0.047 0.000 2.144 111 D HA -0.118 4.515 4.640 -0.011 0.000 0.199 111 D C 1.931 178.266 176.300 0.058 0.000 0.984 111 D CA 1.532 55.560 54.000 0.047 0.000 0.834 111 D CB -0.789 40.039 40.800 0.046 0.000 0.955 111 D HN 0.277 nan 8.370 nan 0.000 0.465 112 V N 1.488 121.447 119.914 0.075 0.000 2.237 112 V HA -0.247 3.866 4.120 -0.011 0.000 0.245 112 V C 2.902 179.039 176.094 0.071 0.000 1.046 112 V CA 1.995 64.351 62.300 0.093 0.000 1.007 112 V CB -0.721 31.192 31.823 0.150 0.000 0.638 112 V HN 0.169 nan 8.190 nan 0.000 0.445 113 R N 0.022 120.569 120.500 0.079 0.000 2.105 113 R HA -0.224 4.109 4.340 -0.011 0.000 0.239 113 R C 1.881 178.189 176.300 0.014 0.000 1.135 113 R CA 2.205 58.335 56.100 0.050 0.000 0.967 113 R CB -0.423 29.916 30.300 0.064 0.000 0.861 113 R HN 0.489 nan 8.270 nan 0.000 0.442 114 D N -0.120 120.294 120.400 0.024 0.000 2.264 114 D HA -0.086 4.547 4.640 -0.011 0.000 0.208 114 D C 1.391 177.700 176.300 0.015 0.000 0.966 114 D CA 0.945 54.955 54.000 0.016 0.000 0.864 114 D CB 0.064 40.877 40.800 0.023 0.000 0.933 114 D HN 0.265 nan 8.370 nan 0.000 0.499 115 R N -0.993 119.521 120.500 0.023 0.000 2.317 115 R HA 0.179 4.513 4.340 -0.011 0.000 0.208 115 R C -0.030 176.281 176.300 0.019 0.000 0.914 115 R CA -0.109 56.012 56.100 0.034 0.000 1.060 115 R CB 0.343 30.681 30.300 0.063 0.000 1.015 115 R HN 0.066 nan 8.270 nan 0.000 0.498 116 C N 1.321 120.607 119.300 -0.023 0.000 2.298 116 C HA 0.407 4.860 4.460 -0.011 0.000 0.323 116 C C 0.036 174.964 174.990 -0.103 0.000 1.284 116 C CA -0.225 58.747 59.018 -0.077 0.000 1.577 116 C CB 0.716 28.360 27.740 -0.160 0.000 2.249 116 C HN 0.216 nan 8.230 nan 0.000 0.497 117 T N 7.762 122.265 114.554 -0.084 0.000 2.770 117 T HA 0.380 4.723 4.350 -0.011 0.000 0.297 117 T C -0.194 174.419 174.700 -0.144 0.000 0.997 117 T CA -0.139 61.911 62.100 -0.084 0.000 0.949 117 T CB 0.447 69.307 68.868 -0.013 0.000 0.941 117 T HN 0.561 nan 8.240 nan 0.000 0.457 118 L N 3.736 124.837 121.223 -0.203 0.000 2.326 118 L HA 0.638 4.971 4.340 -0.011 0.000 0.278 118 L C -0.349 176.440 176.870 -0.134 0.000 1.092 118 L CA -0.754 53.938 54.840 -0.245 0.000 0.810 118 L CB 0.997 42.862 42.059 -0.323 0.000 1.153 118 L HN 0.316 nan 8.230 nan 0.000 0.439 119 V N 2.855 122.700 119.914 -0.115 0.000 2.686 119 V HA 0.235 4.348 4.120 -0.011 0.000 0.306 119 V C -0.331 175.723 176.094 -0.067 0.000 1.065 119 V CA -0.701 61.555 62.300 -0.073 0.000 0.894 119 V CB 1.927 33.714 31.823 -0.060 0.000 1.004 119 V HN 0.737 nan 8.190 nan 0.000 0.424 120 Q N 1.944 121.720 119.800 -0.040 0.000 2.288 120 Q HA 0.630 4.964 4.340 -0.011 0.000 0.258 120 Q C 0.080 176.065 176.000 -0.025 0.000 0.957 120 Q CA 0.315 56.102 55.803 -0.027 0.000 0.919 120 Q CB 1.279 30.012 28.738 -0.010 0.000 1.185 120 Q HN 1.072 nan 8.270 nan 0.000 0.408 121 G N 2.319 111.096 108.800 -0.039 0.000 2.506 121 G HA2 0.160 4.113 3.960 -0.011 0.000 0.292 121 G HA3 0.160 4.113 3.960 -0.011 0.000 0.292 121 G C -2.004 172.879 174.900 -0.027 0.000 1.425 121 G CA -0.651 44.435 45.100 -0.023 0.000 0.788 121 G HN 0.551 nan 8.290 nan 0.000 0.490 122 D N 0.711 121.130 120.400 0.032 0.000 2.392 122 D HA 0.269 4.902 4.640 -0.011 0.000 0.228 122 D C 1.836 178.205 176.300 0.115 0.000 1.074 122 D CA -0.697 53.334 54.000 0.050 0.000 0.838 122 D CB 1.465 42.306 40.800 0.069 0.000 1.067 122 D HN 0.470 nan 8.370 nan 0.000 0.511 123 M N 2.201 121.819 119.600 0.029 0.000 2.346 123 M HA -0.133 4.341 4.480 -0.011 0.000 0.263 123 M C 1.276 177.729 176.300 0.254 0.000 1.064 123 M CA 1.459 56.799 55.300 0.068 0.000 1.083 123 M CB -0.286 32.297 32.600 -0.028 0.000 1.399 123 M HN 0.204 nan 8.290 nan 0.000 0.435 124 S N 0.062 115.848 115.700 0.143 0.000 2.562 124 S HA 0.505 4.969 4.470 -0.011 0.000 0.221 124 S C 0.723 175.366 174.600 0.070 0.000 0.975 124 S CA -0.064 58.183 58.200 0.078 0.000 0.918 124 S CB -0.034 63.178 63.200 0.020 0.000 0.772 124 S HN 0.651 nan 8.310 nan 0.000 0.531 125 A N 0.734 123.636 122.820 0.138 0.000 2.599 125 A HA 0.567 4.880 4.320 -0.011 0.000 0.300 125 A C -0.800 176.871 177.584 0.144 0.000 1.151 125 A CA -0.946 51.123 52.037 0.054 0.000 0.883 125 A CB -0.282 18.738 19.000 0.033 0.000 1.480 125 A HN 0.811 nan 8.150 nan 0.000 0.401 126 F N -0.357 119.592 119.950 -0.002 0.000 2.626 126 F HA 0.955 5.475 4.527 -0.012 0.000 0.311 126 F C -0.304 175.557 175.800 0.101 0.000 1.088 126 F CA -0.936 57.062 58.000 -0.004 0.000 0.949 126 F CB 1.729 40.673 39.000 -0.094 0.000 1.322 126 F HN 0.946 nan 8.300 nan 0.000 0.461 127 A N 2.529 125.528 122.820 0.297 0.000 2.476 127 A HA 0.674 4.988 4.320 -0.011 0.000 0.280 127 A C -1.269 176.543 177.584 0.380 0.000 1.081 127 A CA -0.349 51.890 52.037 0.336 0.000 0.753 127 A CB 1.122 20.203 19.000 0.136 0.000 1.248 127 A HN 0.760 nan 8.150 nan 0.000 0.424 128 L N 0.828 122.423 121.223 0.620 0.000 2.693 128 L HA 0.231 4.564 4.340 -0.011 0.000 0.235 128 L C -0.086 176.936 176.870 0.254 0.000 1.127 128 L CA 0.379 55.468 54.840 0.415 0.000 0.914 128 L CB -1.071 41.308 42.059 0.533 0.000 1.193 128 L HN 0.867 nan 8.230 nan 0.000 0.502 129 D N 1.475 121.969 120.400 0.157 0.000 3.142 129 D HA -0.204 4.429 4.640 -0.011 0.000 0.221 129 D C 0.292 176.613 176.300 0.034 0.000 1.193 129 D CA 0.896 54.912 54.000 0.026 0.000 0.900 129 D CB -0.498 40.317 40.800 0.025 0.000 0.886 129 D HN 0.215 nan 8.370 nan 0.000 0.399 130 K N 0.557 120.968 120.400 0.018 0.000 2.806 130 K HA 0.184 4.497 4.320 -0.011 0.000 0.293 130 K C -1.376 175.237 176.600 0.023 0.000 1.135 130 K CA -0.728 55.546 56.287 -0.021 0.000 0.960 130 K CB 1.070 33.561 32.500 -0.016 0.000 1.374 130 K HN 0.171 nan 8.250 nan 0.000 0.400 131 R N 2.167 122.592 120.500 -0.126 0.000 2.832 131 R HA 0.624 4.958 4.340 -0.011 0.000 0.271 131 R C -0.912 175.275 176.300 -0.187 0.000 0.996 131 R CA -0.704 55.398 56.100 0.005 0.000 0.977 131 R CB 1.157 31.449 30.300 -0.014 0.000 1.168 131 R HN 0.319 nan 8.270 nan 0.000 0.482 132 F N -1.679 118.301 119.950 0.051 0.000 2.576 132 F HA 0.313 4.834 4.527 -0.010 0.000 0.313 132 F C 1.282 177.081 175.800 -0.003 0.000 1.078 132 F CA -0.747 57.261 58.000 0.015 0.000 0.921 132 F CB 2.080 41.091 39.000 0.018 0.000 1.232 132 F HN 0.701 nan 8.300 nan 0.000 0.459 133 G N 0.280 109.159 108.800 0.132 0.000 2.448 133 G HA2 0.115 4.068 3.960 -0.011 0.000 0.218 133 G HA3 0.115 4.068 3.960 -0.011 0.000 0.218 133 G C 0.065 174.991 174.900 0.044 0.000 1.135 133 G CA 0.711 45.840 45.100 0.048 0.000 0.784 133 G HN 0.500 nan 8.290 nan 0.000 0.543 134 T N -0.422 114.160 114.554 0.046 0.000 2.971 134 T HA 0.529 4.872 4.350 -0.011 0.000 0.304 134 T C -1.199 173.501 174.700 -0.000 0.000 1.038 134 T CA -0.480 61.613 62.100 -0.012 0.000 1.007 134 T CB 2.814 71.562 68.868 -0.199 0.000 1.055 134 T HN -0.076 nan 8.240 nan 0.000 0.451 135 V N 2.851 122.810 119.914 0.075 0.000 2.588 135 V HA 0.690 4.803 4.120 -0.011 0.000 0.304 135 V C -0.539 175.690 176.094 0.225 0.000 1.042 135 V CA -0.737 61.603 62.300 0.066 0.000 0.877 135 V CB 1.977 33.817 31.823 0.028 0.000 0.996 135 V HN 0.748 nan 8.190 nan 0.000 0.425 136 V N 5.821 125.792 119.914 0.094 0.000 2.604 136 V HA 0.624 4.737 4.120 -0.011 0.000 0.305 136 V C -0.619 175.539 176.094 0.106 0.000 1.043 136 V CA -0.544 61.798 62.300 0.070 0.000 0.888 136 V CB 2.070 33.768 31.823 -0.209 0.000 0.995 136 V HN 0.775 nan 8.190 nan 0.000 0.429 137 I N 2.722 123.398 120.570 0.177 0.000 2.656 137 I HA 0.494 4.658 4.170 -0.011 0.000 0.292 137 I C -0.106 176.149 176.117 0.230 0.000 1.144 137 I CA -0.002 61.401 61.300 0.173 0.000 1.038 137 I CB 2.383 40.533 38.000 0.252 0.000 1.244 137 I HN 0.655 nan 8.210 nan 0.000 0.420 138 S N 3.122 118.928 115.700 0.177 0.000 2.617 138 S HA 0.148 4.611 4.470 -0.011 0.000 0.269 138 S C 1.195 175.899 174.600 0.172 0.000 1.292 138 S CA 0.325 58.666 58.200 0.235 0.000 1.010 138 S CB 1.666 64.955 63.200 0.148 0.000 0.944 138 S HN 0.777 nan 8.310 nan 0.000 0.536 139 S N 3.025 118.826 115.700 0.168 0.000 2.359 139 S HA -0.095 4.368 4.470 -0.011 0.000 0.224 139 S C 1.986 176.630 174.600 0.073 0.000 1.035 139 S CA 2.064 60.325 58.200 0.103 0.000 1.018 139 S CB -1.114 62.131 63.200 0.074 0.000 0.876 139 S HN 0.914 nan 8.310 nan 0.000 0.448 140 G N 0.108 108.948 108.800 0.068 0.000 2.450 140 G HA2 -0.139 3.814 3.960 -0.011 0.000 0.220 140 G HA3 -0.139 3.814 3.960 -0.011 0.000 0.220 140 G C 1.644 176.566 174.900 0.035 0.000 1.130 140 G CA 1.178 46.304 45.100 0.045 0.000 0.760 140 G HN 0.587 nan 8.290 nan 0.000 0.557 141 S N 0.059 115.787 115.700 0.047 0.000 2.345 141 S HA -0.010 4.453 4.470 -0.011 0.000 0.219 141 S C 2.191 176.819 174.600 0.047 0.000 1.031 141 S CA 0.764 58.987 58.200 0.039 0.000 0.984 141 S CB -0.240 62.989 63.200 0.047 0.000 0.874 141 S HN 0.384 nan 8.310 nan 0.000 0.451 142 I N 2.379 122.991 120.570 0.070 0.000 2.286 142 I HA -0.197 3.967 4.170 -0.011 0.000 0.248 142 I C 1.490 177.636 176.117 0.049 0.000 1.115 142 I CA 1.237 62.580 61.300 0.072 0.000 1.392 142 I CB -0.157 37.906 38.000 0.106 0.000 1.065 142 I HN 0.205 nan 8.210 nan 0.000 0.418 143 N N 1.008 119.735 118.700 0.045 0.000 2.573 143 N HA -0.139 4.594 4.740 -0.011 0.000 0.187 143 N C 1.284 176.807 175.510 0.022 0.000 1.107 143 N CA 0.676 53.746 53.050 0.033 0.000 0.918 143 N CB -0.106 38.400 38.487 0.032 0.000 0.966 143 N HN 0.519 nan 8.380 nan 0.000 0.448 144 E N 0.341 120.552 120.200 0.018 0.000 2.285 144 E HA 0.047 4.390 4.350 -0.011 0.000 0.194 144 E C 0.549 177.152 176.600 0.005 0.000 0.997 144 E CA 0.275 56.679 56.400 0.007 0.000 0.845 144 E CB 0.359 30.059 29.700 0.000 0.000 0.782 144 E HN 0.373 nan 8.360 nan 0.000 0.491 145 L N 2.526 123.752 121.223 0.005 0.000 2.322 145 L HA 0.159 4.492 4.340 -0.011 0.000 0.279 145 L C 0.420 177.288 176.870 -0.004 0.000 1.036 145 L CA -1.066 53.770 54.840 -0.006 0.000 0.807 145 L CB 1.034 43.079 42.059 -0.023 0.000 1.226 145 L HN -0.076 nan 8.230 nan 0.000 0.433 146 D N 0.391 120.789 120.400 -0.005 0.000 2.414 146 D HA -0.020 4.614 4.640 -0.011 0.000 0.259 146 D C 0.774 177.073 176.300 -0.002 0.000 1.269 146 D CA -0.406 53.595 54.000 0.001 0.000 1.028 146 D CB 0.645 41.447 40.800 0.003 0.000 1.093 146 D HN 0.620 nan 8.370 nan 0.000 0.545 147 E N -0.630 119.578 120.200 0.012 0.000 2.051 147 E HA -0.221 4.122 4.350 -0.011 0.000 0.192 147 E C 1.994 178.601 176.600 0.012 0.000 0.991 147 E CA 1.226 57.641 56.400 0.026 0.000 0.799 147 E CB -0.314 29.410 29.700 0.041 0.000 0.748 147 E HN 0.540 nan 8.360 nan 0.000 0.449 148 A N 1.264 124.089 122.820 0.008 0.000 1.902 148 A HA -0.213 4.100 4.320 -0.011 0.000 0.217 148 A C 1.833 179.404 177.584 -0.021 0.000 1.181 148 A CA 1.910 53.949 52.037 0.004 0.000 0.623 148 A CB -0.538 18.467 19.000 0.008 0.000 0.818 148 A HN 0.266 nan 8.150 nan 0.000 0.443 149 D N -0.587 119.795 120.400 -0.030 0.000 2.178 149 D HA -0.099 4.534 4.640 -0.011 0.000 0.201 149 D C 2.182 178.411 176.300 -0.117 0.000 0.980 149 D CA 0.899 54.870 54.000 -0.048 0.000 0.842 149 D CB -0.324 40.459 40.800 -0.028 0.000 0.948 149 D HN 0.441 nan 8.370 nan 0.000 0.472 150 R N 0.351 120.750 120.500 -0.168 0.000 2.096 150 R HA -0.002 4.331 4.340 -0.011 0.000 0.235 150 R C 2.356 178.236 176.300 -0.701 0.000 1.127 150 R CA 0.762 56.606 56.100 -0.427 0.000 0.968 150 R CB -0.073 30.035 30.300 -0.319 0.000 0.861 150 R HN 0.159 nan 8.270 nan 0.000 0.440 151 R N -0.193 120.150 120.500 -0.262 0.000 2.096 151 R HA -0.101 4.232 4.340 -0.011 0.000 0.235 151 R C 2.400 178.678 176.300 -0.036 0.000 1.127 151 R CA 1.385 57.462 56.100 -0.039 0.000 0.968 151 R CB -0.493 29.850 30.300 0.072 0.000 0.861 151 R HN 0.341 nan 8.270 nan 0.000 0.440 152 G N 1.441 110.201 108.800 -0.066 0.000 2.421 152 G HA2 -0.280 3.674 3.960 -0.011 0.000 0.216 152 G HA3 -0.280 3.674 3.960 -0.011 0.000 0.216 152 G C 1.349 176.218 174.900 -0.052 0.000 1.171 152 G CA 0.586 45.661 45.100 -0.042 0.000 0.775 152 G HN 0.220 nan 8.290 nan 0.000 0.543 153 L N -0.215 120.951 121.223 -0.096 0.000 1.978 153 L HA -0.173 4.160 4.340 -0.011 0.000 0.218 153 L C 2.710 179.597 176.870 0.027 0.000 1.075 153 L CA 1.949 56.761 54.840 -0.047 0.000 0.767 153 L CB -0.807 41.181 42.059 -0.119 0.000 0.890 153 L HN 0.304 nan 8.230 nan 0.000 0.434 154 Y N 0.156 120.541 120.300 0.141 0.000 2.128 154 Y HA -0.196 4.346 4.550 -0.012 0.000 0.284 154 Y C 2.639 178.650 175.900 0.186 0.000 1.154 154 Y CA 1.062 59.299 58.100 0.228 0.000 1.149 154 Y CB -1.707 36.942 38.460 0.314 0.000 0.976 154 Y HN 0.354 nan 8.280 nan 0.000 0.505 155 A N -0.655 122.297 122.820 0.220 0.000 1.898 155 A HA -0.161 4.152 4.320 -0.011 0.000 0.216 155 A C 2.520 180.099 177.584 -0.007 0.000 1.181 155 A CA 1.855 53.945 52.037 0.090 0.000 0.620 155 A CB -1.081 17.944 19.000 0.042 0.000 0.819 155 A HN 0.389 nan 8.150 nan 0.000 0.442 156 S N -0.406 115.231 115.700 -0.104 0.000 2.359 156 S HA -0.160 4.303 4.470 -0.011 0.000 0.224 156 S C 1.923 176.412 174.600 -0.184 0.000 1.035 156 S CA 1.542 59.530 58.200 -0.353 0.000 1.018 156 S CB -0.514 62.211 63.200 -0.792 0.000 0.876 156 S HN 0.346 nan 8.310 nan 0.000 0.448 157 V N 1.716 121.596 119.914 -0.058 0.000 2.287 157 V HA -0.205 3.908 4.120 -0.011 0.000 0.248 157 V C 2.444 178.604 176.094 0.111 0.000 1.053 157 V CA 1.744 64.026 62.300 -0.030 0.000 1.027 157 V CB -0.616 30.916 31.823 -0.486 0.000 0.646 157 V HN 0.374 nan 8.190 nan 0.000 0.447 158 R N -0.216 120.378 120.500 0.157 0.000 2.117 158 R HA -0.186 4.147 4.340 -0.011 0.000 0.243 158 R C 2.170 178.476 176.300 0.011 0.000 1.143 158 R CA 1.532 57.664 56.100 0.053 0.000 0.968 158 R CB -0.241 30.014 30.300 -0.075 0.000 0.863 158 R HN 0.477 nan 8.270 nan 0.000 0.444 159 E N -0.677 119.521 120.200 -0.004 0.000 2.427 159 E HA -0.069 4.275 4.350 -0.011 0.000 0.196 159 E C 0.838 177.319 176.600 -0.200 0.000 1.028 159 E CA 0.893 57.227 56.400 -0.110 0.000 0.864 159 E CB 0.133 29.726 29.700 -0.178 0.000 0.813 159 E HN 0.552 nan 8.360 nan 0.000 0.514 160 H N -0.957 118.134 119.070 0.035 0.000 2.784 160 H HA 0.263 4.812 4.556 -0.011 0.000 0.273 160 H C 0.177 175.619 175.328 0.189 0.000 1.112 160 H CA -0.156 55.987 56.048 0.158 0.000 1.162 160 H CB 1.223 31.147 29.762 0.271 0.000 1.586 160 H HN -0.037 nan 8.280 nan 0.000 0.548 161 L N 3.142 124.482 121.223 0.196 0.000 2.275 161 L HA 0.157 4.490 4.340 -0.011 0.000 0.288 161 L C 0.730 177.658 176.870 0.097 0.000 1.046 161 L CA -0.503 54.438 54.840 0.168 0.000 0.805 161 L CB 1.537 43.702 42.059 0.178 0.000 1.193 161 L HN 0.328 nan 8.230 nan 0.000 0.426 162 E N 4.421 124.672 120.200 0.086 0.000 2.371 162 E HA 0.325 4.668 4.350 -0.011 0.000 0.257 162 E C -2.487 174.134 176.600 0.035 0.000 1.134 162 E CA -2.090 54.332 56.400 0.035 0.000 0.919 162 E CB 0.167 29.874 29.700 0.013 0.000 1.025 162 E HN 0.256 nan 8.360 nan 0.000 0.438 163 P HA 0.062 nan 4.420 nan 0.000 0.263 163 P C 0.440 177.754 177.300 0.023 0.000 1.195 163 P CA 1.164 64.273 63.100 0.014 0.000 0.762 163 P CB 0.556 32.255 31.700 -0.001 0.000 0.799 164 G N 2.190 111.011 108.800 0.036 0.000 2.162 164 G HA2 -0.178 3.775 3.960 -0.011 0.000 0.260 164 G HA3 -0.178 3.775 3.960 -0.011 0.000 0.260 164 G C 0.630 175.565 174.900 0.058 0.000 0.976 164 G CA -0.173 44.952 45.100 0.043 0.000 0.655 164 G HN 0.890 nan 8.290 nan 0.000 0.533 165 G N -0.439 108.407 108.800 0.077 0.000 2.569 165 G HA2 0.492 4.445 3.960 -0.011 0.000 0.249 165 G HA3 0.492 4.445 3.960 -0.011 0.000 0.249 165 G C -0.044 174.939 174.900 0.138 0.000 1.216 165 G CA -0.175 44.983 45.100 0.097 0.000 0.845 165 G HN 0.410 nan 8.290 nan 0.000 0.568 166 K N 0.082 120.560 120.400 0.130 0.000 2.206 166 K HA 0.335 4.648 4.320 -0.011 0.000 0.264 166 K C -1.456 175.289 176.600 0.242 0.000 0.967 166 K CA -0.620 55.762 56.287 0.158 0.000 0.844 166 K CB 1.771 34.327 32.500 0.094 0.000 1.099 166 K HN 0.304 nan 8.250 nan 0.000 0.441 167 F N 5.617 125.595 119.950 0.046 0.000 2.361 167 F HA 0.386 4.910 4.527 -0.004 0.000 0.364 167 F C -1.242 174.559 175.800 0.002 0.000 1.117 167 F CA -1.276 56.720 58.000 -0.008 0.000 1.071 167 F CB 0.293 39.195 39.000 -0.162 0.000 1.188 167 F HN 0.266 nan 8.300 nan 0.000 0.464 168 L N 7.089 128.356 121.223 0.073 0.000 2.322 168 L HA 0.582 4.915 4.340 -0.011 0.000 0.281 168 L C -1.231 175.663 176.870 0.041 0.000 1.014 168 L CA -1.060 53.797 54.840 0.028 0.000 0.815 168 L CB 1.838 44.077 42.059 0.299 0.000 1.247 168 L HN 0.425 nan 8.230 nan 0.000 0.421 169 L N 2.227 123.400 121.223 -0.085 0.000 2.381 169 L HA 0.565 4.898 4.340 -0.011 0.000 0.268 169 L C 0.064 176.964 176.870 0.049 0.000 0.997 169 L CA -0.222 54.618 54.840 0.001 0.000 0.818 169 L CB 2.218 44.138 42.059 -0.231 0.000 1.310 169 L HN 0.630 nan 8.230 nan 0.000 0.416 170 S N 2.271 118.105 115.700 0.223 0.000 2.593 170 S HA 0.944 5.407 4.470 -0.011 0.000 0.297 170 S C -0.747 173.928 174.600 0.126 0.000 1.112 170 S CA -0.759 57.537 58.200 0.161 0.000 1.043 170 S CB 1.299 64.681 63.200 0.304 0.000 1.054 170 S HN 0.497 nan 8.310 nan 0.000 0.516 171 L N 1.623 122.879 121.223 0.056 0.000 2.516 171 L HA 0.615 4.948 4.340 -0.011 0.000 0.267 171 L C 0.074 176.915 176.870 -0.048 0.000 0.957 171 L CA -1.041 53.806 54.840 0.012 0.000 0.860 171 L CB 1.835 43.895 42.059 0.002 0.000 1.265 171 L HN 0.955 nan 8.230 nan 0.000 0.403 172 A N 4.311 127.105 122.820 -0.042 0.000 2.498 172 A HA 0.475 4.789 4.320 -0.011 0.000 0.239 172 A C -0.235 177.308 177.584 -0.069 0.000 1.068 172 A CA 0.209 52.200 52.037 -0.077 0.000 0.766 172 A CB 0.495 19.467 19.000 -0.046 0.000 1.003 172 A HN 0.811 nan 8.150 nan 0.000 0.497 173 M N 3.863 123.409 119.600 -0.091 0.000 2.085 173 M HA 0.345 4.818 4.480 -0.011 0.000 0.309 173 M C 0.290 176.554 176.300 -0.060 0.000 0.947 173 M CA -0.372 54.886 55.300 -0.069 0.000 0.918 173 M CB 1.141 33.691 32.600 -0.084 0.000 1.504 173 M HN 0.950 nan 8.290 nan 0.000 0.420 174 S N 3.251 118.926 115.700 -0.041 0.000 2.626 174 S HA 0.260 4.723 4.470 -0.011 0.000 0.257 174 S C 0.770 175.351 174.600 -0.031 0.000 1.288 174 S CA -0.435 57.744 58.200 -0.035 0.000 0.980 174 S CB 0.725 63.909 63.200 -0.025 0.000 0.975 174 S HN 0.771 nan 8.310 nan 0.000 0.577 175 E N 0.704 120.887 120.200 -0.027 0.000 2.077 175 E HA -0.140 4.203 4.350 -0.011 0.000 0.193 175 E C 2.383 178.974 176.600 -0.015 0.000 0.989 175 E CA 1.437 57.824 56.400 -0.022 0.000 0.800 175 E CB -0.721 28.967 29.700 -0.020 0.000 0.746 175 E HN 0.782 nan 8.360 nan 0.000 0.452 176 A N 1.528 124.341 122.820 -0.012 0.000 1.898 176 A HA -0.038 4.276 4.320 -0.011 0.000 0.216 176 A C 2.419 180.001 177.584 -0.003 0.000 1.181 176 A CA 1.727 53.761 52.037 -0.004 0.000 0.620 176 A CB -0.471 18.527 19.000 -0.003 0.000 0.819 176 A HN 0.266 nan 8.150 nan 0.000 0.442 177 A N 0.794 123.608 122.820 -0.009 0.000 1.933 177 A HA -0.170 4.144 4.320 -0.011 0.000 0.218 177 A C 1.947 179.524 177.584 -0.012 0.000 1.175 177 A CA 1.711 53.743 52.037 -0.009 0.000 0.628 177 A CB -0.561 18.430 19.000 -0.015 0.000 0.814 177 A HN 0.795 nan 8.150 nan 0.000 0.444 178 E N -0.421 119.768 120.200 -0.017 0.000 2.230 178 E HA 0.072 4.415 4.350 -0.011 0.000 0.192 178 E C 0.547 177.140 176.600 -0.011 0.000 0.987 178 E CA 0.501 56.890 56.400 -0.018 0.000 0.841 178 E CB -0.191 29.493 29.700 -0.026 0.000 0.783 178 E HN 0.325 nan 8.360 nan 0.000 0.481 179 S N 1.345 117.040 115.700 -0.007 0.000 2.576 179 S HA 0.050 4.513 4.470 -0.011 0.000 0.276 179 S C -0.031 174.570 174.600 0.001 0.000 1.339 179 S CA -0.472 57.726 58.200 -0.003 0.000 1.039 179 S CB 1.017 64.217 63.200 -0.000 0.000 0.902 179 S HN 0.244 nan 8.310 nan 0.000 0.516 180 E N 2.735 122.935 120.200 0.001 0.000 2.366 180 E HA 0.209 4.552 4.350 -0.011 0.000 0.266 180 E C -2.370 174.235 176.600 0.008 0.000 1.015 180 E CA -1.471 54.930 56.400 0.002 0.000 0.906 180 E CB 0.113 29.813 29.700 -0.001 0.000 0.979 180 E HN 0.178 nan 8.360 nan 0.000 0.443 181 P HA 0.014 nan 4.420 nan 0.000 0.267 181 P C -0.947 176.362 177.300 0.016 0.000 1.205 181 P CA -0.418 62.694 63.100 0.020 0.000 0.765 181 P CB 0.349 32.060 31.700 0.019 0.000 0.828 182 L N 3.079 124.318 121.223 0.027 0.000 2.530 182 L HA 0.080 4.413 4.340 -0.011 0.000 0.273 182 L C 0.433 177.314 176.870 0.018 0.000 1.141 182 L CA 0.295 55.151 54.840 0.025 0.000 0.905 182 L CB -0.675 41.405 42.059 0.035 0.000 1.202 182 L HN 0.366 nan 8.230 nan 0.000 0.473 183 E N 5.529 125.739 120.200 0.016 0.000 2.289 183 E HA 0.218 4.561 4.350 -0.011 0.000 0.278 183 E C -0.572 176.048 176.600 0.035 0.000 1.032 183 E CA -0.530 55.881 56.400 0.019 0.000 0.854 183 E CB 0.615 30.334 29.700 0.033 0.000 1.046 183 E HN 0.570 nan 8.360 nan 0.000 0.409 184 R N 3.762 124.274 120.500 0.020 0.000 2.346 184 R HA 0.279 4.612 4.340 -0.011 0.000 0.311 184 R C -0.466 175.840 176.300 0.009 0.000 0.983 184 R CA -0.589 55.521 56.100 0.017 0.000 0.880 184 R CB 1.367 31.669 30.300 0.004 0.000 1.100 184 R HN 0.377 nan 8.270 nan 0.000 0.453 185 K N 2.917 123.311 120.400 -0.011 0.000 2.345 185 K HA 0.223 4.536 4.320 -0.011 0.000 0.255 185 K C -1.328 175.215 176.600 -0.096 0.000 0.934 185 K CA -0.405 55.823 56.287 -0.099 0.000 0.801 185 K CB 1.896 34.369 32.500 -0.045 0.000 1.137 185 K HN 0.585 nan 8.250 nan 0.000 0.424 186 Q N 2.845 122.563 119.800 -0.136 0.000 2.331 186 Q HA 0.225 4.558 4.340 -0.011 0.000 0.272 186 Q C -1.520 174.434 176.000 -0.076 0.000 1.062 186 Q CA -0.727 55.029 55.803 -0.078 0.000 0.806 186 Q CB 1.932 30.642 28.738 -0.048 0.000 1.312 186 Q HN 0.486 nan 8.270 nan 0.000 0.431 187 E N 2.761 122.935 120.200 -0.043 0.000 2.130 187 E HA 0.429 4.773 4.350 -0.011 0.000 0.284 187 E C -1.141 175.461 176.600 0.002 0.000 1.018 187 E CA 0.010 56.396 56.400 -0.023 0.000 0.817 187 E CB 1.044 30.732 29.700 -0.020 0.000 1.078 187 E HN 0.396 nan 8.360 nan 0.000 0.396 188 L N 5.567 126.810 121.223 0.033 0.000 2.386 188 L HA 0.567 4.900 4.340 -0.011 0.000 0.271 188 L C -2.223 174.704 176.870 0.095 0.000 0.993 188 L CA -2.067 52.808 54.840 0.058 0.000 0.819 188 L CB 2.136 44.230 42.059 0.060 0.000 1.294 188 L HN 0.444 nan 8.230 nan 0.000 0.414 194 R N 1.655 122.109 120.500 -0.077 0.000 2.570 194 R HA 0.316 4.650 4.340 -0.011 0.000 0.277 194 R C -0.056 176.044 176.300 -0.334 0.000 1.039 194 R CA 0.054 56.014 56.100 -0.234 0.000 1.065 194 R CB 0.303 30.404 30.300 -0.332 0.000 0.964 194 R HN 0.316 nan 8.270 nan 0.000 0.428 195 R N 4.106 124.399 120.500 -0.345 0.000 2.297 195 R HA 0.179 4.513 4.340 -0.011 0.000 0.308 195 R C -0.946 175.106 176.300 -0.415 0.000 1.029 195 R CA -0.299 55.647 56.100 -0.256 0.000 0.929 195 R CB 0.872 31.094 30.300 -0.130 0.000 1.046 195 R HN 0.527 nan 8.270 nan 0.000 0.461 196 Y N 0.156 120.446 120.300 -0.016 0.000 2.549 196 Y HA 0.384 4.927 4.550 -0.012 0.000 0.339 196 Y C 0.239 176.114 175.900 -0.041 0.000 1.053 196 Y CA -1.106 56.982 58.100 -0.019 0.000 1.105 196 Y CB 1.875 40.326 38.460 -0.015 0.000 1.258 196 Y HN 0.147 nan 8.280 nan 0.000 0.478 197 V N 3.758 123.741 119.914 0.115 0.000 2.357 197 V HA 0.285 4.398 4.120 -0.011 0.000 0.284 197 V C -0.835 175.199 176.094 -0.100 0.000 1.018 197 V CA -0.697 61.578 62.300 -0.042 0.000 0.841 197 V CB 1.298 33.076 31.823 -0.075 0.000 0.991 197 V HN 0.500 nan 8.190 nan 0.000 0.437 198 L N 5.578 126.702 121.223 -0.165 0.000 2.264 198 L HA 0.592 4.925 4.340 -0.011 0.000 0.289 198 L C -0.481 176.219 176.870 -0.283 0.000 1.044 198 L CA 0.195 54.950 54.840 -0.141 0.000 0.807 198 L CB 0.689 42.706 42.059 -0.071 0.000 1.192 198 L HN 0.657 nan 8.230 nan 0.000 0.425 199 H N 3.621 122.686 119.070 -0.009 0.000 2.476 199 H HA 0.672 5.222 4.556 -0.010 0.000 0.328 199 H C -0.872 174.426 175.328 -0.050 0.000 1.073 199 H CA -0.591 55.443 56.048 -0.023 0.000 1.229 199 H CB 1.666 31.417 29.762 -0.018 0.000 1.432 199 H HN 0.436 nan 8.280 nan 0.000 0.477 200 V N 4.570 124.496 119.914 0.021 0.000 2.487 200 V HA 0.481 4.594 4.120 -0.011 0.000 0.298 200 V C -0.053 175.947 176.094 -0.156 0.000 1.028 200 V CA -0.818 61.429 62.300 -0.088 0.000 0.860 200 V CB 1.535 33.285 31.823 -0.122 0.000 0.991 200 V HN 0.757 nan 8.190 nan 0.000 0.427 201 R N 1.988 122.361 120.500 -0.213 0.000 2.750 201 R HA 0.629 4.962 4.340 -0.011 0.000 0.281 201 R C -1.324 174.755 176.300 -0.368 0.000 0.972 201 R CA -0.975 54.993 56.100 -0.221 0.000 0.912 201 R CB 2.409 32.658 30.300 -0.085 0.000 1.187 201 R HN 0.786 nan 8.270 nan 0.000 0.464 202 H N 1.947 121.026 119.070 0.014 0.000 2.551 202 H HA 0.306 4.855 4.556 -0.013 0.000 0.321 202 H C -0.486 174.847 175.328 0.008 0.000 1.028 202 H CA -0.539 55.516 56.048 0.010 0.000 1.215 202 H CB 1.055 30.822 29.762 0.008 0.000 1.414 202 H HN 0.125 nan 8.280 nan 0.000 0.480 203 L N 4.829 126.114 121.223 0.103 0.000 2.312 203 L HA 0.397 4.730 4.340 -0.011 0.000 0.281 203 L C -1.868 175.038 176.870 0.059 0.000 1.070 203 L CA -2.205 52.671 54.840 0.060 0.000 0.805 203 L CB 0.353 42.433 42.059 0.036 0.000 1.174 203 L HN 0.432 nan 8.230 nan 0.000 0.434 204 P HA 0.180 nan 4.420 nan 0.000 0.268 204 P C -0.167 177.148 177.300 0.026 0.000 1.204 204 P CA -0.032 63.085 63.100 0.028 0.000 0.768 204 P CB 1.388 33.098 31.700 0.017 0.000 0.842 205 A N 2.221 125.055 122.820 0.023 0.000 1.852 205 A HA 0.225 4.539 4.320 -0.011 0.000 0.205 205 A C 0.248 177.845 177.584 0.021 0.000 1.757 205 A CA 0.313 52.365 52.037 0.025 0.000 1.088 205 A CB 0.118 19.136 19.000 0.030 0.000 1.079 205 A HN 0.551 nan 8.150 nan 0.000 0.524 206 E N 0.074 120.283 120.200 0.015 0.000 2.321 206 E HA 0.519 4.863 4.350 -0.011 0.000 0.278 206 E C -1.567 175.033 176.600 0.001 0.000 0.902 206 E CA -0.346 56.060 56.400 0.010 0.000 0.758 206 E CB 1.747 31.455 29.700 0.013 0.000 1.213 206 E HN 0.444 nan 8.360 nan 0.000 0.426 207 E N 2.275 122.473 120.200 -0.003 0.000 2.393 207 E HA 0.469 4.812 4.350 -0.011 0.000 0.265 207 E C -0.853 175.738 176.600 -0.015 0.000 0.941 207 E CA -1.030 55.363 56.400 -0.011 0.000 0.801 207 E CB 1.526 31.218 29.700 -0.012 0.000 1.313 207 E HN 0.303 nan 8.360 nan 0.000 0.435 208 I N 1.732 122.288 120.570 -0.023 0.000 2.378 208 I HA 0.195 4.359 4.170 -0.011 0.000 0.291 208 I C -0.288 175.808 176.117 -0.033 0.000 0.992 208 I CA -0.443 60.838 61.300 -0.032 0.000 1.154 208 I CB 1.270 39.245 38.000 -0.041 0.000 1.315 208 I HN 0.507 nan 8.210 nan 0.000 0.448 209 Q N 5.212 124.993 119.800 -0.033 0.000 2.314 209 Q HA 0.199 4.532 4.340 -0.011 0.000 0.257 209 Q C -0.419 175.555 176.000 -0.043 0.000 0.975 209 Q CA -0.134 55.651 55.803 -0.030 0.000 0.933 209 Q CB 1.006 29.738 28.738 -0.011 0.000 1.195 209 Q HN 0.565 nan 8.270 nan 0.000 0.426 210 E N 4.779 124.951 120.200 -0.048 0.000 2.151 210 E HA 0.363 4.707 4.350 -0.011 0.000 0.275 210 E C -1.217 175.346 176.600 -0.063 0.000 0.936 210 E CA -0.603 55.764 56.400 -0.056 0.000 0.777 210 E CB 0.931 30.600 29.700 -0.051 0.000 1.108 210 E HN 0.616 nan 8.360 nan 0.000 0.401 211 I N 3.233 123.765 120.570 -0.064 0.000 2.418 211 I HA 0.199 4.363 4.170 -0.011 0.000 0.287 211 I C -0.622 175.425 176.117 -0.117 0.000 1.008 211 I CA -0.417 60.810 61.300 -0.120 0.000 1.104 211 I CB 2.274 40.151 38.000 -0.206 0.000 1.264 211 I HN 0.369 nan 8.210 nan 0.000 0.438 212 T N 6.638 121.110 114.554 -0.136 0.000 2.788 212 T HA 0.515 4.858 4.350 -0.011 0.000 0.296 212 T C 0.194 174.815 174.700 -0.133 0.000 1.009 212 T CA -0.330 61.694 62.100 -0.128 0.000 0.949 212 T CB 0.795 69.571 68.868 -0.154 0.000 0.946 212 T HN 0.377 nan 8.240 nan 0.000 0.453 213 I N 2.453 122.964 120.570 -0.099 0.000 2.496 213 I HA 0.501 4.664 4.170 -0.011 0.000 0.285 213 I C 0.075 176.226 176.117 0.056 0.000 1.080 213 I CA -0.467 60.816 61.300 -0.028 0.000 1.404 213 I CB -0.313 37.716 38.000 0.049 0.000 1.403 213 I HN 1.004 nan 8.210 nan 0.000 0.539 214 H N 5.685 124.752 119.070 -0.005 0.000 2.906 214 H HA 0.556 5.105 4.556 -0.012 0.000 0.324 214 H C -2.447 172.890 175.328 0.016 0.000 0.973 214 H CA -1.706 54.349 56.048 0.012 0.000 1.321 214 H CB 1.350 31.110 29.762 -0.002 0.000 1.535 214 H HN 0.768 nan 8.280 nan 0.000 0.518 215 P HA 0.058 nan 4.420 nan 0.000 0.267 215 P C 0.332 177.626 177.300 -0.010 0.000 1.209 215 P CA -0.058 63.092 63.100 0.084 0.000 0.763 215 P CB 1.150 32.903 31.700 0.089 0.000 0.816 216 A N 3.212 126.010 122.820 -0.037 0.000 1.930 216 A HA -0.091 4.223 4.320 -0.011 0.000 0.217 216 A C 0.901 178.435 177.584 -0.084 0.000 1.175 216 A CA 1.328 53.314 52.037 -0.085 0.000 0.627 216 A CB -1.071 17.898 19.000 -0.052 0.000 0.815 216 A HN 0.748 nan 8.150 nan 0.000 0.443 226 C N 2.596 121.925 119.300 0.049 0.000 2.335 226 C HA 0.912 5.366 4.460 -0.011 0.000 0.363 226 C C 0.752 175.788 174.990 0.077 0.000 1.198 226 C CA -0.296 58.781 59.018 0.099 0.000 2.279 226 C CB 1.706 29.576 27.740 0.217 0.000 2.334 226 C HN 0.900 nan 8.230 nan 0.000 0.559 227 T N 0.070 114.702 114.554 0.131 0.000 2.916 227 T HA 0.562 4.905 4.350 -0.011 0.000 0.298 227 T C -1.593 173.258 174.700 0.252 0.000 1.031 227 T CA -0.144 62.027 62.100 0.119 0.000 0.993 227 T CB 0.947 69.868 68.868 0.088 0.000 1.045 227 T HN 0.801 nan 8.240 nan 0.000 0.454 228 H N 1.450 120.547 119.070 0.046 0.000 3.086 228 H HA 0.487 5.036 4.556 -0.012 0.000 0.353 228 H C -1.068 174.287 175.328 0.045 0.000 1.134 228 H CA -0.597 55.512 56.048 0.101 0.000 1.248 228 H CB 1.087 30.980 29.762 0.219 0.000 1.878 228 H HN 0.377 nan 8.280 nan 0.000 0.527 229 R N 3.756 123.963 120.500 -0.488 0.000 2.437 229 R HA 0.507 4.840 4.340 -0.011 0.000 0.310 229 R C -0.432 175.556 176.300 -0.520 0.000 0.955 229 R CA -0.961 54.923 56.100 -0.360 0.000 0.851 229 R CB 2.091 32.273 30.300 -0.198 0.000 1.161 229 R HN 0.717 nan 8.270 nan 0.000 0.446 230 R N 1.201 121.560 120.500 -0.236 0.000 2.854 230 R HA 0.462 4.796 4.340 -0.011 0.000 0.271 230 R C -0.535 175.739 176.300 -0.043 0.000 0.994 230 R CA -1.083 54.957 56.100 -0.100 0.000 0.945 230 R CB 1.795 32.127 30.300 0.052 0.000 1.194 230 R HN 0.395 nan 8.270 nan 0.000 0.476 231 R N 1.345 121.833 120.500 -0.021 0.000 2.570 231 R HA 0.107 4.440 4.340 -0.011 0.000 0.277 231 R C -1.033 175.269 176.300 0.003 0.000 1.039 231 R CA -0.189 55.906 56.100 -0.008 0.000 1.065 231 R CB 0.451 30.752 30.300 0.001 0.000 0.964 231 R HN 0.557 nan 8.270 nan 0.000 0.428 232 L N 6.374 127.598 121.223 0.001 0.000 2.485 232 L HA 0.339 4.673 4.340 -0.011 0.000 0.260 232 L C -1.372 175.502 176.870 0.006 0.000 0.998 232 L CA -0.256 54.586 54.840 0.003 0.000 0.883 232 L CB 1.372 43.428 42.059 -0.004 0.000 1.196 232 L HN 0.596 nan 8.230 nan 0.000 0.443 233 L N 3.611 124.844 121.223 0.016 0.000 2.417 233 L HA 0.623 4.956 4.340 -0.011 0.000 0.268 233 L C 0.864 177.743 176.870 0.014 0.000 1.158 233 L CA -0.289 54.564 54.840 0.022 0.000 0.819 233 L CB 1.083 43.166 42.059 0.039 0.000 1.112 233 L HN 0.736 nan 8.230 nan 0.000 0.458 234 A N 3.787 126.616 122.820 0.014 0.000 2.401 234 A HA 0.374 4.688 4.320 -0.011 0.000 0.259 234 A C -1.696 175.893 177.584 0.008 0.000 1.103 234 A CA -1.245 50.796 52.037 0.007 0.000 0.789 234 A CB 0.271 19.276 19.000 0.009 0.000 1.035 234 A HN 0.595 nan 8.150 nan 0.000 0.491 235 P HA -0.189 nan 4.420 nan 0.000 0.216 235 P C 0.589 177.886 177.300 -0.004 0.000 1.154 235 P CA 1.540 64.636 63.100 -0.007 0.000 0.865 235 P CB 0.185 31.874 31.700 -0.019 0.000 0.789 236 D N -1.042 119.357 120.400 -0.002 0.000 2.123 236 D HA -0.198 4.436 4.640 -0.011 0.000 0.196 236 D C 2.018 178.324 176.300 0.009 0.000 0.992 236 D CA 1.208 55.209 54.000 0.001 0.000 0.833 236 D CB -0.625 40.177 40.800 0.004 0.000 0.954 236 D HN 0.167 nan 8.370 nan 0.000 0.455 237 Q N 0.890 120.702 119.800 0.019 0.000 2.030 237 Q HA -0.120 4.213 4.340 -0.011 0.000 0.204 237 Q C 2.099 178.125 176.000 0.044 0.000 0.986 237 Q CA 1.406 57.229 55.803 0.033 0.000 0.843 237 Q CB -0.508 28.253 28.738 0.039 0.000 0.904 237 Q HN 0.135 nan 8.270 nan 0.000 0.420 238 V N -0.259 119.683 119.914 0.047 0.000 2.332 238 V HA -0.259 3.855 4.120 -0.011 0.000 0.248 238 V C 2.370 178.455 176.094 -0.015 0.000 1.055 238 V CA 1.673 64.008 62.300 0.059 0.000 1.038 238 V CB -0.752 31.108 31.823 0.062 0.000 0.651 238 V HN 0.280 nan 8.190 nan 0.000 0.450 239 V N -0.131 119.767 119.914 -0.026 0.000 2.287 239 V HA -0.296 3.818 4.120 -0.011 0.000 0.248 239 V C 2.630 178.703 176.094 -0.035 0.000 1.053 239 V CA 2.213 64.485 62.300 -0.046 0.000 1.027 239 V CB -0.800 31.005 31.823 -0.031 0.000 0.646 239 V HN 0.482 nan 8.190 nan 0.000 0.447 240 R N -0.180 120.315 120.500 -0.009 0.000 2.096 240 R HA -0.227 4.107 4.340 -0.011 0.000 0.240 240 R C 2.302 178.601 176.300 -0.002 0.000 1.139 240 R CA 2.017 58.119 56.100 0.004 0.000 0.952 240 R CB -0.392 29.919 30.300 0.019 0.000 0.854 240 R HN 0.639 nan 8.270 nan 0.000 0.436 241 E N 0.567 120.766 120.200 -0.003 0.000 2.077 241 E HA -0.176 4.167 4.350 -0.011 0.000 0.193 241 E C 2.123 178.596 176.600 -0.213 0.000 0.989 241 E CA 0.986 57.383 56.400 -0.005 0.000 0.800 241 E CB -0.105 29.687 29.700 0.153 0.000 0.746 241 E HN 0.293 nan 8.360 nan 0.000 0.452 242 L N 0.438 121.473 121.223 -0.314 0.000 2.017 242 L HA -0.196 4.137 4.340 -0.011 0.000 0.208 242 L C 2.501 179.378 176.870 0.011 0.000 1.073 242 L CA 0.825 55.486 54.840 -0.298 0.000 0.745 242 L CB -0.453 41.458 42.059 -0.245 0.000 0.894 242 L HN 0.046 nan 8.230 nan 0.000 0.432 243 V N -0.086 119.834 119.914 0.010 0.000 2.287 243 V HA -0.333 3.780 4.120 -0.011 0.000 0.248 243 V C 2.642 178.756 176.094 0.034 0.000 1.053 243 V CA 2.111 64.437 62.300 0.043 0.000 1.027 243 V CB -0.707 31.130 31.823 0.024 0.000 0.646 243 V HN 0.468 nan 8.190 nan 0.000 0.447 244 R N 0.804 121.318 120.500 0.023 0.000 2.159 244 R HA -0.166 4.167 4.340 -0.011 0.000 0.237 244 R C 2.110 178.440 176.300 0.048 0.000 1.131 244 R CA 1.787 57.908 56.100 0.035 0.000 0.982 244 R CB -0.244 30.084 30.300 0.047 0.000 0.868 244 R HN 0.661 nan 8.270 nan 0.000 0.453 245 S N -2.092 113.645 115.700 0.062 0.000 2.577 245 S HA 0.238 4.701 4.470 -0.011 0.000 0.219 245 S C 1.048 175.653 174.600 0.009 0.000 0.962 245 S CA 0.186 58.445 58.200 0.099 0.000 0.921 245 S CB 1.029 64.358 63.200 0.215 0.000 0.789 245 S HN 0.571 nan 8.310 nan 0.000 0.497 246 G N 0.080 108.866 108.800 -0.023 0.000 2.231 246 G HA2 -0.157 3.796 3.960 -0.011 0.000 0.206 246 G HA3 -0.157 3.796 3.960 -0.011 0.000 0.206 246 G C -0.143 174.648 174.900 -0.182 0.000 0.996 246 G CA -0.447 44.570 45.100 -0.138 0.000 0.645 246 G HN 0.439 nan 8.290 nan 0.000 0.498 247 F N 2.113 122.063 119.950 -0.000 0.000 2.382 247 F HA 0.527 5.048 4.527 -0.009 0.000 0.331 247 F C 0.454 176.258 175.800 0.005 0.000 1.121 247 F CA -0.322 57.690 58.000 0.019 0.000 1.183 247 F CB 0.737 39.761 39.000 0.040 0.000 1.207 247 F HN -0.113 nan 8.300 nan 0.000 0.555 248 D N 1.493 122.024 120.400 0.218 0.000 2.232 248 D HA 0.279 4.912 4.640 -0.011 0.000 0.242 248 D C -0.682 175.696 176.300 0.129 0.000 1.093 248 D CA -0.152 53.925 54.000 0.129 0.000 0.845 248 D CB 1.923 42.775 40.800 0.086 0.000 1.124 248 D HN 0.056 nan 8.370 nan 0.000 0.467 249 V N 4.306 124.264 119.914 0.072 0.000 2.320 249 V HA 0.107 4.220 4.120 -0.011 0.000 0.265 249 V C 1.644 177.752 176.094 0.022 0.000 1.048 249 V CA -0.366 61.952 62.300 0.030 0.000 0.865 249 V CB 0.527 32.348 31.823 -0.003 0.000 1.043 249 V HN 0.484 nan 8.190 nan 0.000 0.474 250 I N 2.013 122.598 120.570 0.024 0.000 3.226 250 I HA 0.604 4.767 4.170 -0.011 0.000 0.277 250 I C 0.797 176.919 176.117 0.008 0.000 1.243 250 I CA 0.532 61.845 61.300 0.021 0.000 1.459 250 I CB 0.240 38.257 38.000 0.029 0.000 1.093 250 I HN 0.528 nan 8.210 nan 0.000 0.453 251 A N 0.935 123.753 122.820 -0.003 0.000 2.594 251 A HA 0.708 5.021 4.320 -0.011 0.000 0.296 251 A C -1.399 176.173 177.584 -0.020 0.000 1.061 251 A CA -0.545 51.486 52.037 -0.009 0.000 0.689 251 A CB 1.304 20.299 19.000 -0.008 0.000 1.280 251 A HN 0.321 nan 8.150 nan 0.000 0.406 252 Q N 0.984 120.776 119.800 -0.014 0.000 2.350 252 Q HA 0.494 4.827 4.340 -0.011 0.000 0.255 252 Q C -1.327 174.675 176.000 0.004 0.000 0.951 252 Q CA -0.350 55.446 55.803 -0.013 0.000 0.751 252 Q CB 2.243 30.973 28.738 -0.014 0.000 1.296 252 Q HN 0.624 nan 8.270 nan 0.000 0.453 253 T N 3.199 117.763 114.554 0.018 0.000 2.788 253 T HA 0.418 4.761 4.350 -0.011 0.000 0.296 253 T C -2.463 172.306 174.700 0.115 0.000 1.009 253 T CA -1.755 60.372 62.100 0.045 0.000 0.949 253 T CB 0.830 69.711 68.868 0.022 0.000 0.946 253 T HN 0.208 nan 8.240 nan 0.000 0.453 254 P HA 0.451 nan 4.420 nan 0.000 0.272 254 P C -0.800 176.606 177.300 0.177 0.000 1.223 254 P CA -0.417 62.723 63.100 0.066 0.000 0.784 254 P CB 0.296 31.998 31.700 0.004 0.000 0.923 255 F N -1.319 118.603 119.950 -0.047 0.000 2.686 255 F HA 0.791 5.310 4.527 -0.013 0.000 0.311 255 F C -1.500 174.280 175.800 -0.032 0.000 1.128 255 F CA -1.818 56.157 58.000 -0.042 0.000 0.946 255 F CB 0.769 39.736 39.000 -0.055 0.000 1.336 255 F HN 0.309 nan 8.300 nan 0.000 0.457 256 A N 1.325 124.186 122.820 0.069 0.000 2.276 256 A HA 0.496 4.810 4.320 -0.011 0.000 0.300 256 A C 0.985 178.594 177.584 0.041 0.000 1.235 256 A CA 0.026 52.043 52.037 -0.034 0.000 0.867 256 A CB 0.221 19.235 19.000 0.023 0.000 1.137 256 A HN 1.194 nan 8.150 nan 0.000 0.527 257 S N 2.791 118.414 115.700 -0.128 0.000 2.374 257 S HA -0.143 4.320 4.470 -0.011 0.000 0.227 257 S C 1.596 176.259 174.600 0.106 0.000 1.037 257 S CA 1.609 59.816 58.200 0.012 0.000 1.024 257 S CB -0.533 62.629 63.200 -0.063 0.000 0.861 257 S HN 1.173 nan 8.310 nan 0.000 0.456 258 G N -0.154 108.675 108.800 0.048 0.000 2.985 258 G HA2 0.440 4.393 3.960 -0.011 0.000 0.209 258 G HA3 0.440 4.393 3.960 -0.011 0.000 0.209 258 G C 1.026 175.957 174.900 0.052 0.000 1.165 258 G CA 0.048 45.174 45.100 0.044 0.000 0.776 258 G HN 1.389 nan 8.290 nan 0.000 0.541 259 G N -1.763 107.086 108.800 0.082 0.000 2.176 259 G HA2 0.216 4.169 3.960 -0.011 0.000 0.253 259 G HA3 0.216 4.169 3.960 -0.011 0.000 0.253 259 G C 0.250 175.180 174.900 0.050 0.000 0.979 259 G CA 0.441 45.587 45.100 0.076 0.000 0.641 259 G HN 1.656 nan 8.290 nan 0.000 0.530 260 A N -1.388 121.454 122.820 0.037 0.000 2.589 260 A HA 1.075 5.388 4.320 -0.011 0.000 0.296 260 A C 1.050 178.641 177.584 0.011 0.000 1.062 260 A CA 1.233 53.283 52.037 0.022 0.000 0.686 260 A CB 0.965 19.974 19.000 0.014 0.000 1.282 260 A HN 2.359 nan 8.150 nan 0.000 0.404 261 G N 0.678 109.482 108.800 0.007 0.000 2.568 261 G HA2 -0.067 3.886 3.960 -0.011 0.000 0.222 261 G HA3 -0.067 3.886 3.960 -0.011 0.000 0.222 261 G C -0.123 174.772 174.900 -0.009 0.000 1.321 261 G CA -0.083 45.016 45.100 -0.003 0.000 0.893 261 G HN 1.037 nan 8.290 nan 0.000 0.569 262 R N 0.724 121.213 120.500 -0.019 0.000 2.585 262 R HA 0.207 4.541 4.340 -0.011 0.000 0.275 262 R C 0.363 176.635 176.300 -0.047 0.000 1.018 262 R CA 0.352 56.435 56.100 -0.029 0.000 1.072 262 R CB 0.240 30.520 30.300 -0.032 0.000 0.953 262 R HN 0.423 nan 8.270 nan 0.000 0.419 263 K N 3.094 123.463 120.400 -0.050 0.000 2.338 263 K HA -0.004 4.309 4.320 -0.011 0.000 0.290 263 K C -0.060 176.461 176.600 -0.132 0.000 1.069 263 K CA -0.011 56.225 56.287 -0.085 0.000 0.941 263 K CB 0.561 33.032 32.500 -0.048 0.000 1.023 263 K HN 0.570 nan 8.250 nan 0.000 0.477 264 D N 3.048 123.326 120.400 -0.203 0.000 2.479 264 D HA 0.092 4.726 4.640 -0.011 0.000 0.218 264 D C 0.241 176.372 176.300 -0.282 0.000 1.177 264 D CA 0.011 53.895 54.000 -0.193 0.000 0.830 264 D CB 0.390 41.102 40.800 -0.148 0.000 1.014 264 D HN 0.278 nan 8.370 nan 0.000 0.503 265 M N -0.033 119.292 119.600 -0.459 0.000 2.618 265 M HA 0.469 4.942 4.480 -0.011 0.000 0.281 265 M C -1.654 174.374 176.300 -0.453 0.000 1.267 265 M CA -1.069 53.881 55.300 -0.584 0.000 0.845 265 M CB 3.385 35.305 32.600 -1.134 0.000 1.732 265 M HN -0.331 nan 8.290 nan 0.000 0.461 266 V N 2.029 121.820 119.914 -0.205 0.000 2.588 266 V HA 0.474 4.587 4.120 -0.011 0.000 0.304 266 V C -1.148 175.040 176.094 0.157 0.000 1.042 266 V CA -0.746 61.559 62.300 0.009 0.000 0.877 266 V CB 2.154 33.967 31.823 -0.018 0.000 0.996 266 V HN 0.654 nan 8.190 nan 0.000 0.425 267 L N 5.378 126.729 121.223 0.213 0.000 2.257 267 L HA 0.559 4.893 4.340 -0.011 0.000 0.290 267 L C -0.420 176.412 176.870 -0.062 0.000 1.044 267 L CA 0.103 54.940 54.840 -0.006 0.000 0.810 267 L CB 1.375 43.294 42.059 -0.233 0.000 1.193 267 L HN 0.494 nan 8.230 nan 0.000 0.425 268 V N 4.833 124.689 119.914 -0.097 0.000 2.370 268 V HA 0.329 4.442 4.120 -0.011 0.000 0.279 268 V C -0.183 175.831 176.094 -0.134 0.000 1.029 268 V CA -0.694 61.541 62.300 -0.108 0.000 0.870 268 V CB 1.462 33.206 31.823 -0.132 0.000 0.984 268 V HN 0.679 nan 8.190 nan 0.000 0.451 269 E N 3.671 123.818 120.200 -0.088 0.000 2.134 269 E HA 0.693 5.037 4.350 -0.011 0.000 0.278 269 E C -0.338 176.234 176.600 -0.048 0.000 0.959 269 E CA -0.354 56.011 56.400 -0.058 0.000 0.783 269 E CB 1.851 31.542 29.700 -0.015 0.000 1.095 269 E HN 0.785 nan 8.360 nan 0.000 0.399 270 A N 2.684 125.471 122.820 -0.056 0.000 2.365 270 A HA 0.716 5.029 4.320 -0.011 0.000 0.318 270 A C -0.440 177.261 177.584 0.195 0.000 1.091 270 A CA -0.716 51.332 52.037 0.018 0.000 0.763 270 A CB 1.184 20.073 19.000 -0.185 0.000 1.248 270 A HN 0.440 nan 8.150 nan 0.000 0.442 271 V N -0.511 119.584 119.914 0.302 0.000 3.040 271 V HA 0.855 4.969 4.120 -0.011 0.000 0.312 271 V C -0.577 175.729 176.094 0.353 0.000 1.115 271 V CA -1.004 61.487 62.300 0.318 0.000 0.998 271 V CB 1.849 33.771 31.823 0.165 0.000 1.042 271 V HN 0.906 nan 8.190 nan 0.000 0.433 272 M N 5.074 124.804 119.600 0.217 0.000 2.113 272 M HA 0.674 5.147 4.480 -0.011 0.000 0.352 272 M C -2.155 174.147 176.300 0.003 0.000 1.170 272 M CA -1.954 53.351 55.300 0.009 0.000 1.053 272 M CB 0.749 33.297 32.600 -0.086 0.000 1.601 272 M HN 0.834 nan 8.290 nan 0.000 0.459 273 P HA 0.000 nan 4.420 nan 0.000 0.216 273 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 273 P CB 0.000 31.693 31.700 -0.012 0.000 0.726