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 2isj_1_B DATA FIRST_RESID 9 DATA SEQUENCE LTAAGAFSSD ERAAVYRAIE TRRDVRDEFL PEPLSEELIA RLLGAAHQAP DATA SEQUENCE SVGFMQPWNF VLVRQDETRE KVWQAFQRAN DEAAEMFSGE RQAKYRSLKL DATA SEQUENCE EGIRKAPLSI CVTCDRTRGG AVVLGRTHNP QMDLYSTVCA VQNLWLAARA DATA SEQUENCE EGVGVGWVSI FHESEIKAIL GIPDHVEIVA WLCLGFVDRL YQEPELAAKG DATA SEQUENCE WRQRLPLEDL VFEEGWGVR 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 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.873 176.870 0.005 0.000 1.165 9 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 9 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 10 T N 2.639 117.198 114.554 0.009 0.000 2.865 10 T HA 0.823 5.180 4.350 0.012 0.000 0.294 10 T C -0.235 174.474 174.700 0.016 0.000 1.119 10 T CA 0.263 62.370 62.100 0.012 0.000 1.007 10 T CB 1.635 70.511 68.868 0.014 0.000 1.225 10 T HN 0.880 nan 8.240 nan 0.000 0.515 11 A N 1.141 123.971 122.820 0.017 0.000 2.561 11 A HA 0.589 4.916 4.320 0.012 0.000 0.234 11 A C 0.404 178.006 177.584 0.030 0.000 1.055 11 A CA 0.459 52.508 52.037 0.021 0.000 0.756 11 A CB -0.827 18.184 19.000 0.019 0.000 0.986 11 A HN 1.467 nan 8.150 nan 0.000 0.505 12 A N 1.240 124.081 122.820 0.035 0.000 2.604 12 A HA 0.901 5.228 4.320 0.012 0.000 0.295 12 A C -0.019 177.597 177.584 0.052 0.000 1.067 12 A CA 0.127 52.195 52.037 0.051 0.000 0.683 12 A CB 1.139 20.168 19.000 0.049 0.000 1.281 12 A HN 2.439 nan 8.150 nan 0.000 0.407 13 G N -0.896 107.951 108.800 0.078 0.000 2.578 13 G HA2 0.748 4.715 3.960 0.012 0.000 0.302 13 G HA3 0.748 4.715 3.960 0.012 0.000 0.302 13 G C -0.169 174.790 174.900 0.100 0.000 1.243 13 G CA 0.314 45.455 45.100 0.068 0.000 0.843 13 G HN 2.003 nan 8.290 nan 0.000 0.486 14 A N -0.618 122.255 122.820 0.088 0.000 2.425 14 A HA 0.586 4.913 4.320 0.012 0.000 0.242 14 A C -0.234 177.514 177.584 0.272 0.000 1.077 14 A CA -0.068 52.035 52.037 0.109 0.000 0.781 14 A CB -0.108 18.937 19.000 0.075 0.000 1.020 14 A HN 0.482 nan 8.150 nan 0.000 0.494 15 F N 0.871 120.833 119.950 0.019 0.000 2.440 15 F HA 0.284 4.821 4.527 0.015 0.000 0.323 15 F C 1.653 177.467 175.800 0.025 0.000 1.192 15 F CA -0.509 57.502 58.000 0.018 0.000 1.252 15 F CB 0.559 39.567 39.000 0.014 0.000 1.214 15 F HN 0.693 nan 8.300 nan 0.000 0.578 16 S N -0.239 115.553 115.700 0.154 0.000 2.593 16 S HA 0.074 4.551 4.470 0.012 0.000 0.269 16 S C 1.316 175.985 174.600 0.114 0.000 1.334 16 S CA -0.081 58.172 58.200 0.088 0.000 1.015 16 S CB 1.082 64.295 63.200 0.021 0.000 0.912 16 S HN 0.648 nan 8.310 nan 0.000 0.541 17 S N 0.975 116.725 115.700 0.084 0.000 2.372 17 S HA -0.209 4.267 4.470 0.012 0.000 0.227 17 S C 1.324 175.976 174.600 0.088 0.000 1.044 17 S CA 2.030 60.280 58.200 0.082 0.000 1.050 17 S CB -0.984 62.247 63.200 0.052 0.000 0.901 17 S HN 0.803 nan 8.310 nan 0.000 0.447 18 D N 0.667 121.104 120.400 0.062 0.000 2.144 18 D HA -0.054 4.593 4.640 0.012 0.000 0.200 18 D C 2.061 178.405 176.300 0.072 0.000 0.978 18 D CA 1.054 55.086 54.000 0.055 0.000 0.833 18 D CB -0.411 40.404 40.800 0.026 0.000 0.961 18 D HN 0.640 nan 8.370 nan 0.000 0.470 19 E N 0.456 120.699 120.200 0.072 0.000 2.072 19 E HA -0.097 4.260 4.350 0.012 0.000 0.191 19 E C 2.229 178.977 176.600 0.247 0.000 0.985 19 E CA 0.544 56.999 56.400 0.092 0.000 0.801 19 E CB 0.052 29.711 29.700 -0.070 0.000 0.750 19 E HN 0.126 nan 8.360 nan 0.000 0.452 20 R N 0.533 121.201 120.500 0.281 0.000 2.081 20 R HA -0.116 4.230 4.340 0.012 0.000 0.235 20 R C 2.316 178.793 176.300 0.296 0.000 1.131 20 R CA 1.311 57.580 56.100 0.282 0.000 0.960 20 R CB -0.284 30.181 30.300 0.276 0.000 0.856 20 R HN 0.126 nan 8.270 nan 0.000 0.436 21 A N 0.640 123.596 122.820 0.225 0.000 1.933 21 A HA -0.111 4.216 4.320 0.012 0.000 0.218 21 A C 2.283 179.967 177.584 0.167 0.000 1.175 21 A CA 1.674 53.827 52.037 0.194 0.000 0.628 21 A CB -0.633 18.433 19.000 0.111 0.000 0.814 21 A HN 0.423 nan 8.150 nan 0.000 0.444 22 A N -0.580 122.318 122.820 0.130 0.000 1.898 22 A HA 0.039 4.366 4.320 0.012 0.000 0.216 22 A C 2.217 179.852 177.584 0.086 0.000 1.181 22 A CA 1.677 53.771 52.037 0.095 0.000 0.620 22 A CB -0.862 18.183 19.000 0.075 0.000 0.819 22 A HN 0.363 nan 8.150 nan 0.000 0.442 23 V N -1.505 118.456 119.914 0.078 0.000 2.295 23 V HA -0.287 3.840 4.120 0.012 0.000 0.246 23 V C 2.340 178.392 176.094 -0.070 0.000 1.049 23 V CA 1.955 64.243 62.300 -0.021 0.000 1.024 23 V CB -1.075 30.679 31.823 -0.115 0.000 0.648 23 V HN 0.679 nan 8.190 nan 0.000 0.447 24 Y N -0.082 120.235 120.300 0.028 0.000 2.352 24 Y HA -0.177 4.373 4.550 0.000 0.000 0.292 24 Y C 2.756 178.659 175.900 0.006 0.000 1.136 24 Y CA 1.702 59.806 58.100 0.007 0.000 1.227 24 Y CB -0.161 38.302 38.460 0.005 0.000 0.991 24 Y HN 0.075 nan 8.280 nan 0.000 0.545 25 R N 0.266 120.861 120.500 0.157 0.000 2.066 25 R HA -0.173 4.174 4.340 0.012 0.000 0.232 25 R C 2.390 178.728 176.300 0.063 0.000 1.131 25 R CA 1.209 57.367 56.100 0.096 0.000 0.955 25 R CB -0.406 29.940 30.300 0.078 0.000 0.851 25 R HN 0.309 nan 8.270 nan 0.000 0.432 26 A N 1.131 123.980 122.820 0.049 0.000 1.902 26 A HA -0.142 4.185 4.320 0.012 0.000 0.217 26 A C 2.159 179.746 177.584 0.006 0.000 1.181 26 A CA 1.335 53.391 52.037 0.031 0.000 0.623 26 A CB -0.514 18.503 19.000 0.028 0.000 0.818 26 A HN 0.345 nan 8.150 nan 0.000 0.443 27 I N -0.321 120.249 120.570 -0.001 0.000 2.208 27 I HA -0.269 3.908 4.170 0.012 0.000 0.245 27 I C 2.365 178.475 176.117 -0.012 0.000 1.097 27 I CA 1.789 63.075 61.300 -0.022 0.000 1.363 27 I CB -0.426 37.565 38.000 -0.014 0.000 1.051 27 I HN 0.468 nan 8.210 nan 0.000 0.413 28 E N -0.257 119.963 120.200 0.033 0.000 2.299 28 E HA -0.110 4.247 4.350 0.012 0.000 0.193 28 E C 1.816 178.421 176.600 0.008 0.000 0.998 28 E CA 1.513 57.928 56.400 0.024 0.000 0.851 28 E CB 0.025 29.754 29.700 0.049 0.000 0.795 28 E HN 0.563 nan 8.360 nan 0.000 0.492 29 T N -0.595 113.967 114.554 0.014 0.000 3.023 29 T HA 0.079 4.436 4.350 0.012 0.000 0.253 29 T C 0.776 175.487 174.700 0.018 0.000 1.038 29 T CA -0.600 61.513 62.100 0.020 0.000 0.962 29 T CB -0.087 68.800 68.868 0.033 0.000 1.018 29 T HN -0.016 nan 8.240 nan 0.000 0.521 30 R N 1.523 122.016 120.500 -0.010 0.000 2.543 30 R HA 0.574 4.921 4.340 0.012 0.000 0.277 30 R C -0.051 176.227 176.300 -0.037 0.000 1.074 30 R CA -0.445 55.649 56.100 -0.010 0.000 1.076 30 R CB 0.391 30.647 30.300 -0.074 0.000 0.993 30 R HN 0.078 nan 8.270 nan 0.000 0.459 31 R N 0.771 121.317 120.500 0.077 0.000 2.888 31 R HA 0.271 4.618 4.340 0.012 0.000 0.264 31 R C -1.122 175.389 176.300 0.352 0.000 1.045 31 R CA -0.950 55.217 56.100 0.113 0.000 0.962 31 R CB 1.575 31.949 30.300 0.124 0.000 1.210 31 R HN 0.843 nan 8.270 nan 0.000 0.479 32 D N 1.766 122.370 120.400 0.340 0.000 2.359 32 D HA 0.209 4.856 4.640 0.012 0.000 0.230 32 D C -0.753 175.678 176.300 0.217 0.000 1.118 32 D CA -0.263 54.046 54.000 0.516 0.000 0.844 32 D CB 1.221 42.309 40.800 0.480 0.000 1.059 32 D HN 0.060 nan 8.370 nan 0.000 0.493 33 V N 5.203 125.196 119.914 0.133 0.000 2.481 33 V HA 0.321 4.448 4.120 0.012 0.000 0.286 33 V C 0.995 176.953 176.094 -0.227 0.000 1.042 33 V CA -0.411 61.790 62.300 -0.164 0.000 0.928 33 V CB 1.604 33.137 31.823 -0.484 0.000 0.986 33 V HN 0.554 nan 8.190 nan 0.000 0.462 34 R N 1.638 122.018 120.500 -0.199 0.000 2.320 34 R HA 0.213 4.560 4.340 0.012 0.000 0.193 34 R C 0.802 177.100 176.300 -0.003 0.000 0.885 34 R CA 0.112 56.209 56.100 -0.005 0.000 1.085 34 R CB 0.139 30.444 30.300 0.009 0.000 1.253 34 R HN 0.688 nan 8.270 nan 0.000 0.636 35 D N -0.403 119.946 120.400 -0.085 0.000 2.503 35 D HA 0.086 4.733 4.640 0.012 0.000 0.218 35 D C 0.174 176.448 176.300 -0.045 0.000 1.183 35 D CA 0.256 54.253 54.000 -0.006 0.000 0.827 35 D CB 0.606 41.424 40.800 0.031 0.000 1.034 35 D HN -0.014 nan 8.370 nan 0.000 0.510 36 E N -0.845 119.242 120.200 -0.189 0.000 2.481 36 E HA 0.185 4.542 4.350 0.012 0.000 0.198 36 E C -0.204 176.350 176.600 -0.077 0.000 1.027 36 E CA -0.239 56.088 56.400 -0.122 0.000 0.900 36 E CB 0.035 29.661 29.700 -0.123 0.000 0.993 36 E HN 0.150 nan 8.360 nan 0.000 0.482 37 F N 1.136 121.116 119.950 0.050 0.000 2.629 37 F HA -0.022 4.511 4.527 0.011 0.000 0.369 37 F C 0.784 176.615 175.800 0.052 0.000 1.125 37 F CA 0.294 58.323 58.000 0.047 0.000 1.330 37 F CB 0.124 39.141 39.000 0.028 0.000 1.071 37 F HN -0.095 nan 8.300 nan 0.000 0.595 38 L N 5.732 127.125 121.223 0.284 0.000 2.322 38 L HA 0.292 4.639 4.340 0.012 0.000 0.279 38 L C -1.175 175.801 176.870 0.176 0.000 1.036 38 L CA -1.780 53.179 54.840 0.197 0.000 0.807 38 L CB 1.693 43.872 42.059 0.200 0.000 1.226 38 L HN 0.423 nan 8.230 nan 0.000 0.433 39 P HA -0.172 nan 4.420 nan 0.000 0.225 39 P C 0.310 177.668 177.300 0.097 0.000 1.148 39 P CA 0.683 63.833 63.100 0.082 0.000 0.779 39 P CB 0.222 31.954 31.700 0.053 0.000 0.780 40 E N 1.894 122.183 120.200 0.147 0.000 2.417 40 E HA 0.084 4.441 4.350 0.012 0.000 0.261 40 E C -2.036 174.715 176.600 0.252 0.000 1.000 40 E CA -1.890 54.617 56.400 0.179 0.000 0.919 40 E CB 0.085 29.879 29.700 0.155 0.000 0.955 40 E HN 0.135 nan 8.360 nan 0.000 0.455 41 P HA 0.004 nan 4.420 nan 0.000 0.268 41 P C -1.098 176.317 177.300 0.191 0.000 1.205 41 P CA -0.189 62.978 63.100 0.111 0.000 0.771 41 P CB 0.479 32.216 31.700 0.062 0.000 0.858 42 L N 2.032 123.264 121.223 0.015 0.000 2.350 42 L HA 0.285 4.632 4.340 0.012 0.000 0.275 42 L C 0.917 177.796 176.870 0.015 0.000 1.099 42 L CA 0.238 55.046 54.840 -0.054 0.000 0.808 42 L CB 0.408 42.278 42.059 -0.314 0.000 1.149 42 L HN 0.394 nan 8.230 nan 0.000 0.442 43 S N 0.592 116.335 115.700 0.071 0.000 2.593 43 S HA 0.139 4.616 4.470 0.012 0.000 0.269 43 S C 0.973 175.567 174.600 -0.011 0.000 1.334 43 S CA -0.467 57.756 58.200 0.037 0.000 1.015 43 S CB 0.898 64.133 63.200 0.058 0.000 0.912 43 S HN 0.611 nan 8.310 nan 0.000 0.541 44 E N 1.114 121.304 120.200 -0.016 0.000 2.118 44 E HA -0.150 4.207 4.350 0.012 0.000 0.195 44 E C 1.654 178.232 176.600 -0.037 0.000 0.992 44 E CA 1.762 58.142 56.400 -0.035 0.000 0.804 44 E CB -0.311 29.373 29.700 -0.026 0.000 0.741 44 E HN 0.820 nan 8.360 nan 0.000 0.458 45 E N -0.323 119.866 120.200 -0.019 0.000 2.072 45 E HA -0.132 4.225 4.350 0.012 0.000 0.191 45 E C 1.875 178.460 176.600 -0.025 0.000 0.985 45 E CA 0.839 57.229 56.400 -0.017 0.000 0.801 45 E CB -0.339 29.361 29.700 -0.001 0.000 0.750 45 E HN 0.217 nan 8.360 nan 0.000 0.452 46 L N 0.559 121.771 121.223 -0.017 0.000 2.083 46 L HA -0.081 4.265 4.340 0.012 0.000 0.209 46 L C 1.826 178.645 176.870 -0.085 0.000 1.083 46 L CA 1.569 56.390 54.840 -0.031 0.000 0.752 46 L CB -0.224 41.828 42.059 -0.012 0.000 0.899 46 L HN 0.145 nan 8.230 nan 0.000 0.433 47 I N -0.534 119.975 120.570 -0.102 0.000 2.439 47 I HA -0.190 3.987 4.170 0.012 0.000 0.251 47 I C 2.529 178.557 176.117 -0.149 0.000 1.139 47 I CA 0.908 62.121 61.300 -0.145 0.000 1.438 47 I CB -0.562 37.352 38.000 -0.145 0.000 1.085 47 I HN 0.346 nan 8.210 nan 0.000 0.427 48 A N 1.010 123.766 122.820 -0.107 0.000 1.930 48 A HA -0.164 4.163 4.320 0.012 0.000 0.217 48 A C 2.398 179.925 177.584 -0.096 0.000 1.175 48 A CA 1.244 53.221 52.037 -0.099 0.000 0.627 48 A CB -0.443 18.521 19.000 -0.061 0.000 0.815 48 A HN 0.299 nan 8.150 nan 0.000 0.443 49 R N -0.514 119.940 120.500 -0.076 0.000 2.075 49 R HA -0.002 4.345 4.340 0.012 0.000 0.232 49 R C 2.027 178.275 176.300 -0.088 0.000 1.126 49 R CA 1.340 57.405 56.100 -0.059 0.000 0.963 49 R CB -0.531 29.748 30.300 -0.035 0.000 0.858 49 R HN 0.496 nan 8.270 nan 0.000 0.435 50 L N 0.675 121.822 121.223 -0.126 0.000 2.056 50 L HA -0.161 4.186 4.340 0.012 0.000 0.207 50 L C 2.424 179.144 176.870 -0.249 0.000 1.078 50 L CA 1.137 55.879 54.840 -0.163 0.000 0.749 50 L CB -0.415 41.532 42.059 -0.186 0.000 0.901 50 L HN 0.196 nan 8.230 nan 0.000 0.433 51 L N -0.578 120.457 121.223 -0.314 0.000 2.093 51 L HA -0.086 4.261 4.340 0.012 0.000 0.208 51 L C 2.701 179.404 176.870 -0.279 0.000 1.085 51 L CA 1.225 55.773 54.840 -0.487 0.000 0.755 51 L CB -1.148 40.617 42.059 -0.491 0.000 0.904 51 L HN 0.308 nan 8.230 nan 0.000 0.435 52 G N -0.115 108.604 108.800 -0.135 0.000 2.440 52 G HA2 -0.272 3.695 3.960 0.012 0.000 0.218 52 G HA3 -0.272 3.695 3.960 0.012 0.000 0.218 52 G C 1.778 176.689 174.900 0.018 0.000 1.154 52 G CA 0.911 46.006 45.100 -0.009 0.000 0.767 52 G HN 0.463 nan 8.290 nan 0.000 0.552 53 A N 1.328 124.123 122.820 -0.042 0.000 1.858 53 A HA 0.227 4.554 4.320 0.012 0.000 0.216 53 A C 2.880 180.433 177.584 -0.051 0.000 1.190 53 A CA 2.505 54.524 52.037 -0.029 0.000 0.617 53 A CB -1.043 17.932 19.000 -0.041 0.000 0.827 53 A HN 0.894 nan 8.150 nan 0.000 0.443 54 A N -1.037 121.699 122.820 -0.140 0.000 1.892 54 A HA -0.273 4.054 4.320 0.012 0.000 0.218 54 A C 2.036 179.492 177.584 -0.213 0.000 1.188 54 A CA 2.311 54.217 52.037 -0.219 0.000 0.631 54 A CB -1.001 17.795 19.000 -0.340 0.000 0.822 54 A HN 0.732 nan 8.150 nan 0.000 0.447 55 H N -0.138 118.849 119.070 -0.139 0.000 2.560 55 H HA 0.006 4.568 4.556 0.011 0.000 0.283 55 H C 1.546 177.035 175.328 0.269 0.000 1.028 55 H CA 1.388 57.539 56.048 0.171 0.000 1.221 55 H CB 0.041 29.956 29.762 0.255 0.000 1.363 55 H HN 0.462 nan 8.280 nan 0.000 0.594 56 Q N -0.265 119.596 119.800 0.102 0.000 2.360 56 Q HA 0.250 4.597 4.340 0.012 0.000 0.202 56 Q C 0.656 176.727 176.000 0.118 0.000 0.915 56 Q CA 0.393 56.253 55.803 0.095 0.000 0.943 56 Q CB 0.374 29.156 28.738 0.074 0.000 1.064 56 Q HN 0.446 nan 8.270 nan 0.000 0.511 57 A N 3.322 126.201 122.820 0.098 0.000 2.386 57 A HA 0.354 4.681 4.320 0.012 0.000 0.246 57 A C -1.937 175.841 177.584 0.324 0.000 1.089 57 A CA -0.858 51.254 52.037 0.126 0.000 0.790 57 A CB -0.332 18.633 19.000 -0.059 0.000 1.042 57 A HN -0.007 nan 8.150 nan 0.000 0.497 58 P HA 0.368 nan 4.420 nan 0.000 0.276 58 P C -0.755 176.778 177.300 0.389 0.000 1.244 58 P CA -0.130 63.142 63.100 0.287 0.000 0.801 58 P CB 1.296 33.107 31.700 0.184 0.000 1.006 59 S N -0.221 115.674 115.700 0.325 0.000 2.566 59 S HA 0.172 4.649 4.470 0.012 0.000 0.273 59 S C -0.593 174.112 174.600 0.175 0.000 1.157 59 S CA -0.919 57.426 58.200 0.243 0.000 0.938 59 S CB 0.970 64.194 63.200 0.040 0.000 1.087 59 S HN 0.332 nan 8.310 nan 0.000 0.474 60 V N 4.111 124.107 119.914 0.137 0.000 2.539 60 V HA 0.398 4.525 4.120 0.012 0.000 0.300 60 V C 1.590 177.736 176.094 0.087 0.000 1.019 60 V CA 2.283 64.647 62.300 0.107 0.000 1.160 60 V CB -0.229 31.646 31.823 0.088 0.000 0.901 60 V HN 2.327 nan 8.190 nan 0.000 0.481 61 G N 6.075 114.936 108.800 0.102 0.000 2.168 61 G HA2 -0.315 3.652 3.960 0.012 0.000 0.257 61 G HA3 -0.315 3.652 3.960 0.012 0.000 0.257 61 G C 0.438 175.448 174.900 0.183 0.000 0.997 61 G CA 0.390 45.552 45.100 0.104 0.000 0.708 61 G HN 2.037 nan 8.290 nan 0.000 0.520 62 F N -1.974 117.960 119.950 -0.027 0.000 3.091 62 F HA -0.257 4.276 4.527 0.011 0.000 0.288 62 F C 1.543 177.277 175.800 -0.111 0.000 0.907 62 F CA 1.456 59.422 58.000 -0.056 0.000 1.028 62 F CB -1.468 37.511 39.000 -0.036 0.000 1.022 62 F HN 0.446 nan 8.300 nan 0.000 0.665 63 M N 0.399 119.929 119.600 -0.117 0.000 2.117 63 M HA -0.186 4.301 4.480 0.012 0.000 0.262 63 M C 1.233 177.258 176.300 -0.459 0.000 1.065 63 M CA 2.598 57.763 55.300 -0.226 0.000 1.114 63 M CB -0.137 32.380 32.600 -0.138 0.000 1.361 63 M HN 0.434 nan 8.290 nan 0.000 0.408 64 Q N -0.446 118.933 119.800 -0.702 0.000 2.452 64 Q HA -0.174 4.173 4.340 0.012 0.000 0.318 64 Q C -1.851 173.528 176.000 -1.035 0.000 1.386 64 Q CA 0.271 55.301 55.803 -1.288 0.000 0.872 64 Q CB -1.486 26.651 28.738 -1.001 0.000 1.151 64 Q HN 0.483 nan 8.270 nan 0.000 0.417 65 P HA -0.135 nan 4.420 nan 0.000 0.239 65 P C -0.214 176.958 177.300 -0.214 0.000 1.184 65 P CA 0.811 63.717 63.100 -0.322 0.000 0.760 65 P CB -0.183 31.432 31.700 -0.141 0.000 0.884 66 W N 0.954 122.167 121.300 -0.145 0.000 2.283 66 W HA 0.605 5.273 4.660 0.014 0.000 0.341 66 W C -0.583 175.679 176.519 -0.429 0.000 1.206 66 W CA -0.895 56.257 57.345 -0.321 0.000 1.294 66 W CB -0.448 28.756 29.460 -0.426 0.000 1.154 66 W HN -0.256 nan 8.180 nan 0.000 0.613 67 N N 0.285 118.785 118.700 -0.332 0.000 2.396 67 N HA 0.586 5.333 4.740 0.012 0.000 0.275 67 N C -2.061 173.079 175.510 -0.617 0.000 1.218 67 N CA -0.718 52.126 53.050 -0.343 0.000 0.812 67 N CB 1.855 40.244 38.487 -0.163 0.000 1.592 67 N HN 0.304 nan 8.380 nan 0.000 0.480 68 F N 0.654 120.585 119.950 -0.031 0.000 2.499 68 F HA 0.415 4.950 4.527 0.013 0.000 0.333 68 F C -0.447 175.274 175.800 -0.132 0.000 1.138 68 F CA -0.928 57.005 58.000 -0.111 0.000 0.945 68 F CB 1.342 40.262 39.000 -0.134 0.000 1.181 68 F HN 0.040 nan 8.300 nan 0.000 0.435 69 V N 5.201 125.096 119.914 -0.031 0.000 2.304 69 V HA 0.265 4.392 4.120 0.012 0.000 0.269 69 V C 0.171 176.172 176.094 -0.155 0.000 1.036 69 V CA -0.659 61.591 62.300 -0.085 0.000 0.840 69 V CB 0.581 32.340 31.823 -0.106 0.000 1.036 69 V HN 0.563 nan 8.190 nan 0.000 0.466 70 L N 5.333 126.485 121.223 -0.118 0.000 2.410 70 L HA 0.381 4.728 4.340 0.012 0.000 0.273 70 L C -0.217 176.564 176.870 -0.149 0.000 1.144 70 L CA -0.088 54.657 54.840 -0.159 0.000 0.863 70 L CB 0.944 42.929 42.059 -0.123 0.000 1.140 70 L HN 0.341 nan 8.230 nan 0.000 0.463 71 V N 5.044 124.844 119.914 -0.189 0.000 2.409 71 V HA 0.396 4.523 4.120 0.012 0.000 0.291 71 V C 0.479 176.528 176.094 -0.075 0.000 1.020 71 V CA -0.435 61.803 62.300 -0.104 0.000 0.848 71 V CB 1.632 33.412 31.823 -0.072 0.000 0.990 71 V HN 0.773 nan 8.190 nan 0.000 0.430 72 R N 2.321 122.797 120.500 -0.040 0.000 2.538 72 R HA 0.286 4.633 4.340 0.012 0.000 0.372 72 R C -0.045 176.247 176.300 -0.013 0.000 0.950 72 R CA -0.255 55.823 56.100 -0.037 0.000 1.168 72 R CB 1.083 31.354 30.300 -0.050 0.000 1.542 72 R HN 0.656 nan 8.270 nan 0.000 0.536 73 Q N 0.551 120.355 119.800 0.007 0.000 2.256 73 Q HA 0.172 4.519 4.340 0.012 0.000 0.257 73 Q C -0.035 175.980 176.000 0.024 0.000 0.936 73 Q CA -0.572 55.239 55.803 0.012 0.000 0.903 73 Q CB 1.853 30.600 28.738 0.015 0.000 1.263 73 Q HN 0.003 nan 8.270 nan 0.000 0.440 74 D N 1.711 122.119 120.400 0.014 0.000 2.104 74 D HA -0.237 4.410 4.640 0.012 0.000 0.194 74 D C 1.380 177.696 176.300 0.027 0.000 0.994 74 D CA 1.479 55.486 54.000 0.012 0.000 0.830 74 D CB 0.320 41.120 40.800 -0.001 0.000 0.959 74 D HN 0.700 nan 8.370 nan 0.000 0.452 75 E N 0.161 120.378 120.200 0.029 0.000 2.058 75 E HA -0.160 4.197 4.350 0.012 0.000 0.194 75 E C 1.787 178.420 176.600 0.055 0.000 0.997 75 E CA 1.566 57.988 56.400 0.037 0.000 0.801 75 E CB 0.155 29.873 29.700 0.029 0.000 0.746 75 E HN 0.145 nan 8.360 nan 0.000 0.450 76 T N 0.729 115.320 114.554 0.062 0.000 2.708 76 T HA -0.110 4.247 4.350 0.012 0.000 0.266 76 T C 1.850 176.617 174.700 0.113 0.000 1.037 76 T CA 1.250 63.403 62.100 0.088 0.000 1.146 76 T CB -0.246 68.686 68.868 0.106 0.000 0.865 76 T HN 0.196 nan 8.240 nan 0.000 0.435 77 R N 0.716 121.289 120.500 0.121 0.000 2.152 77 R HA -0.079 4.268 4.340 0.012 0.000 0.232 77 R C 2.525 178.906 176.300 0.135 0.000 1.117 77 R CA 1.243 57.427 56.100 0.139 0.000 0.981 77 R CB -0.189 30.177 30.300 0.111 0.000 0.870 77 R HN 0.386 nan 8.270 nan 0.000 0.451 78 E N 1.483 121.750 120.200 0.112 0.000 2.046 78 E HA -0.129 4.228 4.350 0.012 0.000 0.190 78 E C 1.545 178.265 176.600 0.200 0.000 0.982 78 E CA 1.512 58.004 56.400 0.154 0.000 0.800 78 E CB 0.090 29.844 29.700 0.091 0.000 0.756 78 E HN 0.113 nan 8.360 nan 0.000 0.449 79 K N -0.215 120.255 120.400 0.117 0.000 2.063 79 K HA -0.100 4.227 4.320 0.012 0.000 0.208 79 K C 2.132 178.760 176.600 0.046 0.000 1.048 79 K CA 1.487 57.822 56.287 0.080 0.000 0.928 79 K CB -0.215 32.312 32.500 0.044 0.000 0.713 79 K HN 0.045 nan 8.250 nan 0.000 0.442 80 V N 0.021 119.933 119.914 -0.003 0.000 2.407 80 V HA -0.224 3.903 4.120 0.012 0.000 0.248 80 V C 1.854 177.936 176.094 -0.019 0.000 1.055 80 V CA 1.555 63.751 62.300 -0.172 0.000 1.049 80 V CB -0.476 31.071 31.823 -0.461 0.000 0.662 80 V HN 0.480 nan 8.190 nan 0.000 0.455 81 W N 0.871 122.148 121.300 -0.039 0.000 2.381 81 W HA -0.167 4.499 4.660 0.011 0.000 0.301 81 W C 2.497 179.104 176.519 0.146 0.000 1.205 81 W CA 1.705 59.086 57.345 0.060 0.000 1.285 81 W CB -0.209 29.272 29.460 0.035 0.000 1.133 81 W HN 0.241 nan 8.180 nan 0.000 0.521 82 Q N -0.035 119.816 119.800 0.085 0.000 2.096 82 Q HA -0.202 4.144 4.340 0.012 0.000 0.204 82 Q C 2.439 178.354 176.000 -0.142 0.000 0.982 82 Q CA 1.900 57.649 55.803 -0.091 0.000 0.850 82 Q CB -0.783 27.997 28.738 0.069 0.000 0.901 82 Q HN 0.355 nan 8.270 nan 0.000 0.422 83 A N 0.953 123.748 122.820 -0.042 0.000 1.883 83 A HA -0.229 4.098 4.320 0.012 0.000 0.217 83 A C 1.904 179.499 177.584 0.018 0.000 1.186 83 A CA 1.474 53.514 52.037 0.004 0.000 0.624 83 A CB -0.938 18.064 19.000 0.003 0.000 0.822 83 A HN 0.480 nan 8.150 nan 0.000 0.444 84 F N 0.589 120.490 119.950 -0.081 0.000 2.065 84 F HA -0.259 4.275 4.527 0.012 0.000 0.298 84 F C 2.501 178.131 175.800 -0.284 0.000 1.112 84 F CA 2.407 60.319 58.000 -0.146 0.000 1.212 84 F CB -0.356 38.508 39.000 -0.225 0.000 0.975 84 F HN 0.208 nan 8.300 nan 0.000 0.476 85 Q N 0.695 120.148 119.800 -0.578 0.000 2.077 85 Q HA -0.221 4.126 4.340 0.012 0.000 0.206 85 Q C 2.426 178.167 176.000 -0.432 0.000 0.989 85 Q CA 2.027 57.461 55.803 -0.616 0.000 0.853 85 Q CB -0.557 27.763 28.738 -0.696 0.000 0.907 85 Q HN 0.534 nan 8.270 nan 0.000 0.418 86 R N 0.003 120.326 120.500 -0.294 0.000 2.082 86 R HA -0.117 4.230 4.340 0.012 0.000 0.234 86 R C 2.337 178.523 176.300 -0.190 0.000 1.136 86 R CA 1.320 57.320 56.100 -0.167 0.000 0.935 86 R CB -0.544 29.718 30.300 -0.064 0.000 0.842 86 R HN 0.252 nan 8.270 nan 0.000 0.430 87 A N 1.485 124.166 122.820 -0.231 0.000 1.892 87 A HA -0.280 4.047 4.320 0.012 0.000 0.218 87 A C 1.933 179.293 177.584 -0.373 0.000 1.188 87 A CA 2.091 53.949 52.037 -0.299 0.000 0.631 87 A CB -0.815 17.984 19.000 -0.336 0.000 0.822 87 A HN 0.347 nan 8.150 nan 0.000 0.447 88 N N -0.154 118.188 118.700 -0.598 0.000 2.223 88 N HA -0.132 4.615 4.740 0.012 0.000 0.185 88 N C 1.251 176.616 175.510 -0.241 0.000 1.016 88 N CA 1.530 54.277 53.050 -0.505 0.000 0.863 88 N CB -0.212 37.715 38.487 -0.934 0.000 0.983 88 N HN 0.451 nan 8.380 nan 0.000 0.429 89 D N 0.341 120.603 120.400 -0.230 0.000 2.097 89 D HA -0.160 4.487 4.640 0.012 0.000 0.197 89 D C 1.608 177.832 176.300 -0.127 0.000 0.984 89 D CA 1.066 54.987 54.000 -0.131 0.000 0.826 89 D CB -0.291 40.444 40.800 -0.107 0.000 0.973 89 D HN 0.669 nan 8.370 nan 0.000 0.460 90 E N 0.872 120.990 120.200 -0.135 0.000 2.338 90 E HA -0.034 4.323 4.350 0.012 0.000 0.197 90 E C 1.882 178.378 176.600 -0.173 0.000 1.007 90 E CA 0.816 57.143 56.400 -0.122 0.000 0.849 90 E CB 0.003 29.657 29.700 -0.078 0.000 0.774 90 E HN 0.130 nan 8.360 nan 0.000 0.506 91 A N 2.126 124.819 122.820 -0.212 0.000 1.855 91 A HA 0.174 4.501 4.320 0.012 0.000 0.213 91 A C 2.553 179.876 177.584 -0.436 0.000 1.195 91 A CA 1.364 53.238 52.037 -0.271 0.000 0.610 91 A CB -0.741 18.152 19.000 -0.177 0.000 0.837 91 A HN 0.354 nan 8.150 nan 0.000 0.444 92 A N -0.159 122.369 122.820 -0.487 0.000 1.917 92 A HA -0.251 4.076 4.320 0.012 0.000 0.219 92 A C 1.910 179.382 177.584 -0.187 0.000 1.182 92 A CA 2.153 53.895 52.037 -0.492 0.000 0.633 92 A CB -0.638 18.292 19.000 -0.117 0.000 0.819 92 A HN 0.622 nan 8.150 nan 0.000 0.448 93 E N -0.706 119.400 120.200 -0.157 0.000 2.209 93 E HA -0.157 4.200 4.350 0.012 0.000 0.196 93 E C 1.781 178.295 176.600 -0.143 0.000 0.993 93 E CA 1.338 57.674 56.400 -0.107 0.000 0.819 93 E CB -0.238 29.403 29.700 -0.099 0.000 0.745 93 E HN 0.695 nan 8.360 nan 0.000 0.477 94 M N -0.223 119.220 119.600 -0.262 0.000 2.659 94 M HA 0.063 4.550 4.480 0.012 0.000 0.243 94 M C -0.514 175.466 176.300 -0.533 0.000 1.111 94 M CA 0.300 55.362 55.300 -0.396 0.000 1.070 94 M CB 0.340 32.628 32.600 -0.521 0.000 1.525 94 M HN -0.060 nan 8.290 nan 0.000 0.517 95 F N -1.022 118.866 119.950 -0.103 0.000 2.507 95 F HA 0.401 4.936 4.527 0.012 0.000 0.327 95 F C 0.373 176.162 175.800 -0.018 0.000 1.068 95 F CA -0.999 56.982 58.000 -0.032 0.000 0.965 95 F CB 1.556 40.571 39.000 0.025 0.000 1.192 95 F HN -0.296 nan 8.300 nan 0.000 0.476 96 S N 0.562 116.382 115.700 0.200 0.000 2.537 96 S HA 0.584 5.061 4.470 0.012 0.000 0.301 96 S C 0.720 175.378 174.600 0.097 0.000 1.092 96 S CA -0.348 57.915 58.200 0.105 0.000 1.048 96 S CB 1.471 64.706 63.200 0.058 0.000 1.053 96 S HN 1.121 nan 8.310 nan 0.000 0.501 97 G N 2.830 111.672 108.800 0.069 0.000 2.669 97 G HA2 -0.419 3.548 3.960 0.012 0.000 0.365 97 G HA3 -0.419 3.548 3.960 0.012 0.000 0.365 97 G C 1.140 176.078 174.900 0.064 0.000 1.119 97 G CA 1.225 46.359 45.100 0.057 0.000 0.908 97 G HN 0.664 nan 8.290 nan 0.000 0.615 98 E N 0.583 120.810 120.200 0.046 0.000 2.048 98 E HA -0.173 4.184 4.350 0.012 0.000 0.202 98 E C 2.827 179.454 176.600 0.047 0.000 1.021 98 E CA 1.806 58.227 56.400 0.035 0.000 0.825 98 E CB -0.350 29.356 29.700 0.010 0.000 0.756 98 E HN 0.503 nan 8.360 nan 0.000 0.454 99 R N 0.248 120.770 120.500 0.037 0.000 2.096 99 R HA -0.128 4.219 4.340 0.012 0.000 0.235 99 R C 2.441 178.831 176.300 0.151 0.000 1.127 99 R CA 1.284 57.393 56.100 0.016 0.000 0.968 99 R CB -0.699 29.572 30.300 -0.048 0.000 0.861 99 R HN 0.433 nan 8.270 nan 0.000 0.440 100 Q N 0.305 120.221 119.800 0.194 0.000 2.061 100 Q HA -0.148 4.199 4.340 0.012 0.000 0.204 100 Q C 1.971 178.103 176.000 0.219 0.000 0.984 100 Q CA 1.961 57.907 55.803 0.239 0.000 0.846 100 Q CB -0.088 28.756 28.738 0.177 0.000 0.902 100 Q HN 0.337 nan 8.270 nan 0.000 0.421 101 A N 1.182 124.095 122.820 0.154 0.000 1.908 101 A HA -0.245 4.082 4.320 0.012 0.000 0.218 101 A C 2.030 179.703 177.584 0.149 0.000 1.181 101 A CA 1.806 53.921 52.037 0.130 0.000 0.627 101 A CB -0.624 18.429 19.000 0.090 0.000 0.818 101 A HN 0.420 nan 8.150 nan 0.000 0.445 102 K N -1.778 118.726 120.400 0.172 0.000 2.026 102 K HA -0.216 4.111 4.320 0.012 0.000 0.208 102 K C 1.938 178.667 176.600 0.215 0.000 1.048 102 K CA 1.765 58.171 56.287 0.198 0.000 0.929 102 K CB -0.416 32.227 32.500 0.238 0.000 0.713 102 K HN 0.531 nan 8.250 nan 0.000 0.439 103 Y N 1.355 121.752 120.300 0.161 0.000 2.081 103 Y HA -0.254 4.303 4.550 0.012 0.000 0.280 103 Y C 2.231 178.095 175.900 -0.061 0.000 1.163 103 Y CA 1.924 59.977 58.100 -0.080 0.000 1.135 103 Y CB -0.033 38.395 38.460 -0.054 0.000 0.970 103 Y HN 0.025 nan 8.280 nan 0.000 0.498 104 R N -0.242 120.421 120.500 0.271 0.000 2.159 104 R HA -0.139 4.208 4.340 0.012 0.000 0.237 104 R C 2.309 178.652 176.300 0.070 0.000 1.131 104 R CA 1.367 57.577 56.100 0.184 0.000 0.982 104 R CB -0.363 30.040 30.300 0.171 0.000 0.868 104 R HN 0.485 nan 8.270 nan 0.000 0.453 105 S N -0.424 115.299 115.700 0.040 0.000 2.593 105 S HA 0.097 4.574 4.470 0.012 0.000 0.217 105 S C 0.754 175.333 174.600 -0.035 0.000 0.966 105 S CA -0.142 58.069 58.200 0.020 0.000 0.914 105 S CB 0.040 63.262 63.200 0.037 0.000 0.776 105 S HN 0.067 nan 8.310 nan 0.000 0.523 106 L N 1.666 122.811 121.223 -0.130 0.000 2.375 106 L HA 0.450 4.797 4.340 0.012 0.000 0.271 106 L C 0.422 177.203 176.870 -0.148 0.000 1.107 106 L CA -0.478 54.237 54.840 -0.208 0.000 0.806 106 L CB 0.880 42.668 42.059 -0.452 0.000 1.146 106 L HN 0.084 nan 8.230 nan 0.000 0.447 107 K N 3.133 123.465 120.400 -0.114 0.000 2.265 107 K HA 0.423 4.750 4.320 0.012 0.000 0.267 107 K C -0.501 176.043 176.600 -0.095 0.000 0.994 107 K CA -0.431 55.824 56.287 -0.053 0.000 0.860 107 K CB 0.899 33.393 32.500 -0.010 0.000 1.099 107 K HN 0.547 nan 8.250 nan 0.000 0.448 108 L N 4.248 125.425 121.223 -0.077 0.000 3.154 108 L HA 0.222 4.569 4.340 0.012 0.000 0.266 108 L C -1.029 175.737 176.870 -0.174 0.000 1.300 108 L CA -0.477 54.308 54.840 -0.091 0.000 1.028 108 L CB -0.005 42.038 42.059 -0.027 0.000 1.412 108 L HN 0.640 nan 8.230 nan 0.000 0.564 109 E N -1.684 118.413 120.200 -0.171 0.000 2.418 109 E HA 0.359 4.716 4.350 0.012 0.000 0.283 109 E C -0.456 176.144 176.600 -0.000 0.000 1.178 109 E CA -0.350 55.949 56.400 -0.169 0.000 0.929 109 E CB -0.011 29.311 29.700 -0.629 0.000 1.177 109 E HN -0.016 nan 8.360 nan 0.000 0.429 110 G N 1.185 110.085 108.800 0.166 0.000 4.716 110 G HA2 0.376 4.343 3.960 0.012 0.000 0.282 110 G HA3 0.376 4.343 3.960 0.012 0.000 0.282 110 G C 0.475 175.409 174.900 0.057 0.000 1.173 110 G CA -0.315 44.927 45.100 0.237 0.000 0.913 110 G HN 0.485 nan 8.290 nan 0.000 0.566 111 I N -0.063 120.548 120.570 0.069 0.000 2.151 111 I HA -0.237 3.940 4.170 0.012 0.000 0.243 111 I C 2.815 178.961 176.117 0.048 0.000 1.080 111 I CA 1.218 62.583 61.300 0.109 0.000 1.339 111 I CB 0.058 38.148 38.000 0.150 0.000 1.039 111 I HN 0.173 nan 8.210 nan 0.000 0.409 112 R N 0.191 120.683 120.500 -0.014 0.000 2.200 112 R HA -0.016 4.331 4.340 0.012 0.000 0.208 112 R C 2.144 178.405 176.300 -0.064 0.000 1.033 112 R CA 0.569 56.617 56.100 -0.088 0.000 1.000 112 R CB -0.075 30.069 30.300 -0.261 0.000 0.906 112 R HN 0.357 nan 8.270 nan 0.000 0.462 113 K N 0.944 121.328 120.400 -0.026 0.000 2.128 113 K HA 0.134 4.461 4.320 0.012 0.000 0.202 113 K C 0.647 177.227 176.600 -0.032 0.000 1.050 113 K CA 0.373 56.672 56.287 0.020 0.000 0.966 113 K CB 0.227 32.813 32.500 0.142 0.000 0.759 113 K HN 0.029 nan 8.250 nan 0.000 0.454 114 A N 3.151 125.846 122.820 -0.209 0.000 2.522 114 A HA 0.067 4.394 4.320 0.012 0.000 0.256 114 A C -1.647 175.798 177.584 -0.232 0.000 1.086 114 A CA -0.981 50.779 52.037 -0.461 0.000 0.763 114 A CB 0.030 18.451 19.000 -0.965 0.000 1.024 114 A HN 0.124 nan 8.150 nan 0.000 0.502 115 P HA -0.020 nan 4.420 nan 0.000 0.225 115 P C -0.004 177.217 177.300 -0.130 0.000 1.148 115 P CA 0.818 63.858 63.100 -0.100 0.000 0.779 115 P CB 0.047 31.715 31.700 -0.053 0.000 0.780 116 L N -1.511 119.592 121.223 -0.201 0.000 2.455 116 L HA 0.609 4.956 4.340 0.012 0.000 0.264 116 L C -1.140 175.569 176.870 -0.267 0.000 0.968 116 L CA -0.636 54.078 54.840 -0.210 0.000 0.827 116 L CB 2.460 44.386 42.059 -0.222 0.000 1.317 116 L HN -0.388 nan 8.230 nan 0.000 0.407 117 S N 4.242 119.782 115.700 -0.266 0.000 2.548 117 S HA 0.811 5.288 4.470 0.012 0.000 0.286 117 S C -1.088 173.180 174.600 -0.555 0.000 1.098 117 S CA -0.473 57.487 58.200 -0.400 0.000 0.930 117 S CB 1.491 64.544 63.200 -0.244 0.000 1.070 117 S HN 0.514 nan 8.310 nan 0.000 0.480 118 I N 1.740 121.880 120.570 -0.717 0.000 2.500 118 I HA 0.318 4.495 4.170 0.012 0.000 0.286 118 I C -0.709 174.986 176.117 -0.703 0.000 1.063 118 I CA -0.521 60.429 61.300 -0.582 0.000 1.062 118 I CB 1.633 39.414 38.000 -0.364 0.000 1.223 118 I HN 0.541 nan 8.210 nan 0.000 0.435 119 C N 7.981 126.898 119.300 -0.638 0.000 2.281 119 C HA 0.527 4.994 4.460 0.012 0.000 0.336 119 C C 0.310 175.161 174.990 -0.232 0.000 1.217 119 C CA -0.229 58.514 59.018 -0.459 0.000 1.730 119 C CB -0.302 27.227 27.740 -0.352 0.000 2.338 119 C HN 0.528 nan 8.230 nan 0.000 0.521 120 V N 7.735 127.526 119.914 -0.204 0.000 2.364 120 V HA 0.442 4.569 4.120 0.012 0.000 0.272 120 V C 0.847 176.850 176.094 -0.151 0.000 1.036 120 V CA -0.033 62.151 62.300 -0.194 0.000 0.880 120 V CB 1.270 32.985 31.823 -0.181 0.000 0.991 120 V HN 0.980 nan 8.190 nan 0.000 0.460 121 T N 1.351 115.799 114.554 -0.175 0.000 2.948 121 T HA 0.604 4.961 4.350 0.012 0.000 0.285 121 T C -0.453 174.209 174.700 -0.063 0.000 1.019 121 T CA -0.791 61.251 62.100 -0.097 0.000 1.013 121 T CB 1.851 70.656 68.868 -0.106 0.000 1.117 121 T HN 0.713 nan 8.240 nan 0.000 0.533 122 C N 2.357 121.641 119.300 -0.026 0.000 2.432 122 C HA 0.536 5.003 4.460 0.012 0.000 0.334 122 C C -0.767 174.205 174.990 -0.030 0.000 1.155 122 C CA -0.688 58.331 59.018 0.002 0.000 1.335 122 C CB -0.055 27.717 27.740 0.054 0.000 1.964 122 C HN 1.002 nan 8.230 nan 0.000 0.444 123 D N 4.500 124.873 120.400 -0.045 0.000 2.393 123 D HA 0.231 4.878 4.640 0.012 0.000 0.232 123 D C 1.363 177.676 176.300 0.022 0.000 1.192 123 D CA -0.193 53.795 54.000 -0.021 0.000 0.882 123 D CB 0.815 41.615 40.800 0.000 0.000 1.038 123 D HN 0.562 nan 8.370 nan 0.000 0.499 124 R N 1.783 122.307 120.500 0.039 0.000 2.159 124 R HA -0.094 4.253 4.340 0.012 0.000 0.237 124 R C 1.633 177.956 176.300 0.038 0.000 1.131 124 R CA 1.226 57.347 56.100 0.036 0.000 0.982 124 R CB -1.309 29.014 30.300 0.038 0.000 0.868 124 R HN 0.521 nan 8.270 nan 0.000 0.453 125 T N -2.573 112.029 114.554 0.080 0.000 3.145 125 T HA 0.184 4.541 4.350 0.012 0.000 0.255 125 T C 0.752 175.445 174.700 -0.012 0.000 1.039 125 T CA -0.499 61.614 62.100 0.021 0.000 0.928 125 T CB 0.302 69.155 68.868 -0.024 0.000 1.029 125 T HN 0.037 nan 8.240 nan 0.000 0.554 126 R N 0.150 120.643 120.500 -0.012 0.000 2.531 126 R HA 0.501 4.848 4.340 0.012 0.000 0.273 126 R C 1.261 177.522 176.300 -0.065 0.000 1.070 126 R CA 1.005 57.075 56.100 -0.050 0.000 1.112 126 R CB 0.021 30.272 30.300 -0.082 0.000 1.049 126 R HN 0.361 nan 8.270 nan 0.000 0.508 127 G N 0.894 109.650 108.800 -0.072 0.000 2.176 127 G HA2 -0.095 3.872 3.960 0.012 0.000 0.232 127 G HA3 -0.095 3.872 3.960 0.012 0.000 0.232 127 G C 0.433 175.309 174.900 -0.040 0.000 0.986 127 G CA -0.182 44.880 45.100 -0.063 0.000 0.643 127 G HN 1.452 nan 8.290 nan 0.000 0.522 128 G N -1.336 107.440 108.800 -0.040 0.000 2.631 128 G HA2 0.386 4.353 3.960 0.012 0.000 0.504 128 G HA3 0.386 4.353 3.960 0.012 0.000 0.504 128 G C 1.077 175.959 174.900 -0.029 0.000 1.306 128 G CA 0.992 46.073 45.100 -0.032 0.000 0.897 128 G HN 1.857 nan 8.290 nan 0.000 0.520 129 A N -0.987 121.817 122.820 -0.026 0.000 1.892 129 A HA 0.335 4.662 4.320 0.012 0.000 0.218 129 A C 1.395 178.967 177.584 -0.020 0.000 1.188 129 A CA 2.839 54.861 52.037 -0.024 0.000 0.631 129 A CB -0.428 18.559 19.000 -0.021 0.000 0.822 129 A HN 1.903 nan 8.150 nan 0.000 0.447 130 V N -0.985 118.920 119.914 -0.015 0.000 2.604 130 V HA 0.561 4.688 4.120 0.012 0.000 0.305 130 V C -0.593 175.499 176.094 -0.004 0.000 1.043 130 V CA -0.564 61.730 62.300 -0.010 0.000 0.888 130 V CB 1.557 33.376 31.823 -0.007 0.000 0.995 130 V HN 0.284 nan 8.190 nan 0.000 0.429 131 V N 6.061 125.975 119.914 0.000 0.000 2.487 131 V HA 0.557 4.684 4.120 0.012 0.000 0.298 131 V C -0.128 175.982 176.094 0.026 0.000 1.028 131 V CA -0.607 61.698 62.300 0.008 0.000 0.860 131 V CB 1.605 33.426 31.823 -0.003 0.000 0.991 131 V HN 0.856 nan 8.190 nan 0.000 0.427 132 L N 6.384 127.628 121.223 0.035 0.000 2.536 132 L HA 0.254 4.601 4.340 0.012 0.000 0.294 132 L C 1.636 178.541 176.870 0.058 0.000 1.257 132 L CA 1.670 56.539 54.840 0.048 0.000 0.850 132 L CB 0.469 42.557 42.059 0.050 0.000 1.105 132 L HN 1.195 nan 8.230 nan 0.000 0.517 133 G N 2.897 111.739 108.800 0.069 0.000 2.249 133 G HA2 -0.384 3.583 3.960 0.012 0.000 0.269 133 G HA3 -0.384 3.583 3.960 0.012 0.000 0.269 133 G C 0.959 175.909 174.900 0.084 0.000 0.979 133 G CA 0.957 46.103 45.100 0.076 0.000 0.644 133 G HN 0.715 nan 8.290 nan 0.000 0.546 134 R N 0.549 121.091 120.500 0.071 0.000 2.865 134 R HA 0.319 4.666 4.340 0.012 0.000 0.370 134 R C 1.721 178.048 176.300 0.045 0.000 1.168 134 R CA 0.761 56.891 56.100 0.050 0.000 1.058 134 R CB -0.092 30.220 30.300 0.019 0.000 1.419 134 R HN 0.403 nan 8.270 nan 0.000 0.580 135 T N -3.842 110.772 114.554 0.100 0.000 3.040 135 T HA 0.132 4.489 4.350 0.012 0.000 0.250 135 T C 0.829 175.431 174.700 -0.163 0.000 1.058 135 T CA 0.331 62.438 62.100 0.011 0.000 0.988 135 T CB 0.097 68.996 68.868 0.051 0.000 0.993 135 T HN 0.309 nan 8.240 nan 0.000 0.519 136 H N 0.011 119.082 119.070 0.001 0.000 2.926 136 H HA 0.426 4.989 4.556 0.012 0.000 0.249 136 H C 0.266 175.591 175.328 -0.004 0.000 0.963 136 H CA -0.261 55.788 56.048 0.002 0.000 1.158 136 H CB 0.510 30.279 29.762 0.011 0.000 1.445 136 H HN 0.176 nan 8.280 nan 0.000 0.452 137 N N 1.826 120.588 118.700 0.103 0.000 2.569 137 N HA 0.099 4.846 4.740 0.012 0.000 0.254 137 N C -2.213 173.279 175.510 -0.031 0.000 1.004 137 N CA -1.907 51.158 53.050 0.026 0.000 0.904 137 N CB 1.836 40.340 38.487 0.028 0.000 1.165 137 N HN 0.054 nan 8.380 nan 0.000 0.513 138 P HA -0.080 nan 4.420 nan 0.000 0.231 138 P C 0.343 177.580 177.300 -0.105 0.000 1.158 138 P CA 0.955 64.021 63.100 -0.057 0.000 0.763 138 P CB 0.541 32.216 31.700 -0.041 0.000 0.805 139 Q N -1.366 118.315 119.800 -0.197 0.000 2.424 139 Q HA 0.117 4.464 4.340 0.012 0.000 0.204 139 Q C 1.858 177.538 176.000 -0.533 0.000 0.933 139 Q CA 0.381 55.958 55.803 -0.377 0.000 0.929 139 Q CB -0.280 28.128 28.738 -0.549 0.000 1.037 139 Q HN 0.132 nan 8.270 nan 0.000 0.511 140 M N 1.658 121.065 119.600 -0.322 0.000 2.346 140 M HA -0.162 4.325 4.480 0.012 0.000 0.263 140 M C 1.335 177.634 176.300 -0.002 0.000 1.064 140 M CA 1.309 56.526 55.300 -0.139 0.000 1.083 140 M CB -0.797 31.804 32.600 0.001 0.000 1.399 140 M HN 0.310 nan 8.290 nan 0.000 0.435 141 D N -0.169 120.216 120.400 -0.025 0.000 2.162 141 D HA -0.111 4.536 4.640 0.012 0.000 0.203 141 D C 2.085 178.445 176.300 0.101 0.000 0.967 141 D CA 0.878 54.900 54.000 0.036 0.000 0.840 141 D CB -0.828 39.973 40.800 0.001 0.000 0.972 141 D HN 0.360 nan 8.370 nan 0.000 0.482 142 L N -0.594 120.672 121.223 0.071 0.000 2.056 142 L HA -0.140 4.207 4.340 0.012 0.000 0.207 142 L C 2.664 179.735 176.870 0.335 0.000 1.078 142 L CA 0.807 55.749 54.840 0.170 0.000 0.749 142 L CB -0.646 41.495 42.059 0.137 0.000 0.901 142 L HN -0.065 nan 8.230 nan 0.000 0.433 143 Y N 0.426 120.818 120.300 0.155 0.000 2.165 143 Y HA -0.211 4.346 4.550 0.012 0.000 0.286 143 Y C 2.990 179.005 175.900 0.192 0.000 1.155 143 Y CA 0.784 58.983 58.100 0.164 0.000 1.164 143 Y CB -1.193 37.348 38.460 0.135 0.000 0.978 143 Y HN 0.149 nan 8.280 nan 0.000 0.513 144 S N -0.599 115.325 115.700 0.374 0.000 2.370 144 S HA -0.178 4.299 4.470 0.012 0.000 0.226 144 S C 2.075 176.950 174.600 0.458 0.000 1.033 144 S CA 1.850 60.282 58.200 0.387 0.000 1.011 144 S CB -0.596 62.811 63.200 0.344 0.000 0.852 144 S HN 0.517 nan 8.310 nan 0.000 0.457 145 T N 1.884 116.691 114.554 0.421 0.000 2.833 145 T HA -0.030 4.327 4.350 0.012 0.000 0.269 145 T C 1.864 176.677 174.700 0.189 0.000 1.054 145 T CA 0.961 63.275 62.100 0.356 0.000 1.135 145 T CB -0.328 68.705 68.868 0.275 0.000 0.869 145 T HN 0.197 nan 8.240 nan 0.000 0.466 146 V N 0.781 120.848 119.914 0.255 0.000 2.515 146 V HA -0.163 3.964 4.120 0.012 0.000 0.250 146 V C 2.737 178.951 176.094 0.201 0.000 1.058 146 V CA 1.080 63.543 62.300 0.272 0.000 1.064 146 V CB -0.730 31.304 31.823 0.352 0.000 0.675 146 V HN 0.602 nan 8.190 nan 0.000 0.461 147 C N 0.259 119.662 119.300 0.173 0.000 2.422 147 C HA -0.063 4.403 4.460 0.012 0.000 0.279 147 C C 3.056 178.058 174.990 0.019 0.000 1.305 147 C CA 0.736 59.825 59.018 0.119 0.000 1.757 147 C CB -1.294 26.537 27.740 0.151 0.000 1.962 147 C HN 0.630 nan 8.230 nan 0.000 0.499 148 A N 0.342 123.097 122.820 -0.108 0.000 1.898 148 A HA -0.085 4.242 4.320 0.012 0.000 0.216 148 A C 2.289 179.793 177.584 -0.134 0.000 1.181 148 A CA 2.049 53.891 52.037 -0.325 0.000 0.620 148 A CB -0.732 17.816 19.000 -0.754 0.000 0.819 148 A HN 0.350 nan 8.150 nan 0.000 0.442 149 V N -0.127 119.754 119.914 -0.054 0.000 2.287 149 V HA -0.302 3.825 4.120 0.012 0.000 0.248 149 V C 2.766 178.944 176.094 0.139 0.000 1.053 149 V CA 2.430 64.710 62.300 -0.034 0.000 1.027 149 V CB -0.785 30.971 31.823 -0.110 0.000 0.646 149 V HN 0.686 nan 8.190 nan 0.000 0.447 150 Q N 0.426 120.362 119.800 0.227 0.000 2.124 150 Q HA -0.177 4.170 4.340 0.012 0.000 0.202 150 Q C 1.972 178.079 176.000 0.180 0.000 0.977 150 Q CA 1.819 57.791 55.803 0.282 0.000 0.850 150 Q CB -0.438 28.416 28.738 0.193 0.000 0.901 150 Q HN 0.622 nan 8.270 nan 0.000 0.429 151 N N -0.299 118.450 118.700 0.082 0.000 2.188 151 N HA -0.119 4.628 4.740 0.012 0.000 0.184 151 N C 1.529 177.062 175.510 0.038 0.000 1.018 151 N CA 0.954 54.026 53.050 0.038 0.000 0.858 151 N CB -0.278 38.200 38.487 -0.015 0.000 0.989 151 N HN 0.332 nan 8.380 nan 0.000 0.426 152 L N -0.793 120.436 121.223 0.010 0.000 2.093 152 L HA -0.100 4.247 4.340 0.012 0.000 0.208 152 L C 2.148 179.063 176.870 0.075 0.000 1.085 152 L CA 0.900 55.719 54.840 -0.035 0.000 0.755 152 L CB -0.109 41.862 42.059 -0.146 0.000 0.904 152 L HN 0.257 nan 8.230 nan 0.000 0.435 153 W N -0.072 121.207 121.300 -0.035 0.000 2.358 153 W HA -0.193 4.473 4.660 0.010 0.000 0.303 153 W C 2.225 178.749 176.519 0.009 0.000 1.208 153 W CA 1.012 58.361 57.345 0.007 0.000 1.274 153 W CB -0.349 29.142 29.460 0.052 0.000 1.138 153 W HN 0.165 nan 8.180 nan 0.000 0.515 154 L N 0.639 122.008 121.223 0.244 0.000 2.027 154 L HA -0.101 4.246 4.340 0.012 0.000 0.206 154 L C 2.725 179.649 176.870 0.091 0.000 1.074 154 L CA 2.395 57.304 54.840 0.115 0.000 0.745 154 L CB -1.844 40.249 42.059 0.058 0.000 0.898 154 L HN -0.057 nan 8.230 nan 0.000 0.433 155 A N -0.641 122.221 122.820 0.070 0.000 1.902 155 A HA -0.142 4.185 4.320 0.012 0.000 0.217 155 A C 2.501 180.112 177.584 0.046 0.000 1.181 155 A CA 1.790 53.851 52.037 0.040 0.000 0.623 155 A CB -0.903 18.102 19.000 0.008 0.000 0.818 155 A HN 0.384 nan 8.150 nan 0.000 0.443 156 A N 0.032 122.886 122.820 0.057 0.000 1.908 156 A HA -0.212 4.115 4.320 0.012 0.000 0.218 156 A C 2.175 179.815 177.584 0.093 0.000 1.181 156 A CA 2.332 54.401 52.037 0.052 0.000 0.627 156 A CB -0.479 18.552 19.000 0.052 0.000 0.818 156 A HN 0.501 nan 8.150 nan 0.000 0.445 157 R N 0.307 120.886 120.500 0.131 0.000 2.105 157 R HA -0.036 4.311 4.340 0.012 0.000 0.239 157 R C 1.983 178.336 176.300 0.089 0.000 1.135 157 R CA 2.017 58.189 56.100 0.120 0.000 0.967 157 R CB -0.869 29.497 30.300 0.110 0.000 0.861 157 R HN 0.385 nan 8.270 nan 0.000 0.442 158 A N 0.336 123.200 122.820 0.074 0.000 2.066 158 A HA -0.010 4.317 4.320 0.012 0.000 0.218 158 A C 1.439 179.063 177.584 0.066 0.000 1.157 158 A CA 1.177 53.251 52.037 0.062 0.000 0.670 158 A CB -0.210 18.820 19.000 0.050 0.000 0.804 158 A HN 0.343 nan 8.150 nan 0.000 0.453 159 E N -0.874 119.370 120.200 0.072 0.000 2.489 159 E HA 0.162 4.519 4.350 0.012 0.000 0.193 159 E C 1.068 177.755 176.600 0.145 0.000 1.057 159 E CA 0.571 57.025 56.400 0.090 0.000 0.866 159 E CB -0.183 29.553 29.700 0.060 0.000 0.916 159 E HN 0.723 nan 8.360 nan 0.000 0.500 160 G N 1.178 110.057 108.800 0.131 0.000 2.176 160 G HA2 -0.263 3.704 3.960 0.012 0.000 0.252 160 G HA3 -0.263 3.704 3.960 0.012 0.000 0.252 160 G C 0.159 175.191 174.900 0.219 0.000 1.024 160 G CA 0.448 45.647 45.100 0.166 0.000 0.755 160 G HN 0.159 nan 8.290 nan 0.000 0.507 161 V N 0.040 120.035 119.914 0.135 0.000 2.459 161 V HA 0.810 4.937 4.120 0.012 0.000 0.295 161 V C 0.978 177.136 176.094 0.106 0.000 1.029 161 V CA -0.099 62.238 62.300 0.063 0.000 0.874 161 V CB 1.833 33.606 31.823 -0.083 0.000 0.985 161 V HN 0.729 nan 8.190 nan 0.000 0.438 162 G N 3.011 111.901 108.800 0.150 0.000 2.400 162 G HA2 0.595 4.562 3.960 0.012 0.000 0.301 162 G HA3 0.595 4.562 3.960 0.012 0.000 0.301 162 G C -1.072 173.989 174.900 0.267 0.000 1.154 162 G CA -0.355 44.861 45.100 0.193 0.000 0.852 162 G HN 0.562 nan 8.290 nan 0.000 0.511 163 V N 0.431 120.467 119.914 0.203 0.000 2.709 163 V HA 0.819 4.946 4.120 0.012 0.000 0.308 163 V C 0.395 176.480 176.094 -0.014 0.000 1.062 163 V CA -0.444 61.837 62.300 -0.033 0.000 0.901 163 V CB 2.054 33.575 31.823 -0.503 0.000 1.003 163 V HN 1.085 nan 8.190 nan 0.000 0.425 164 G N 2.891 111.726 108.800 0.060 0.000 2.683 164 G HA2 0.484 4.451 3.960 0.012 0.000 0.299 164 G HA3 0.484 4.451 3.960 0.012 0.000 0.299 164 G C -1.567 173.375 174.900 0.071 0.000 1.432 164 G CA -0.416 44.776 45.100 0.154 0.000 0.978 164 G HN 0.583 nan 8.290 nan 0.000 0.513 165 W N 3.981 125.191 121.300 -0.149 0.000 2.316 165 W HA 0.574 5.239 4.660 0.010 0.000 0.311 165 W C -1.154 175.410 176.519 0.074 0.000 1.217 165 W CA -0.866 56.441 57.345 -0.064 0.000 1.199 165 W CB 1.591 31.018 29.460 -0.054 0.000 1.202 165 W HN 0.246 nan 8.180 nan 0.000 0.528 166 V N 6.294 126.594 119.914 0.642 0.000 2.407 166 V HA 0.173 4.300 4.120 0.012 0.000 0.291 166 V C 0.604 176.883 176.094 0.308 0.000 1.018 166 V CA -0.320 62.181 62.300 0.336 0.000 0.842 166 V CB 1.355 33.297 31.823 0.200 0.000 0.996 166 V HN 0.608 nan 8.190 nan 0.000 0.426 167 S N 3.667 119.372 115.700 0.008 0.000 2.701 167 S HA 0.370 4.847 4.470 0.012 0.000 0.242 167 S C 0.299 174.701 174.600 -0.330 0.000 1.025 167 S CA -0.125 58.080 58.200 0.009 0.000 1.016 167 S CB -0.057 63.205 63.200 0.103 0.000 0.977 167 S HN 0.539 nan 8.310 nan 0.000 0.546 168 I N 3.302 123.508 120.570 -0.607 0.000 2.213 168 I HA 0.392 4.569 4.170 0.012 0.000 0.295 168 I C -0.973 174.747 176.117 -0.663 0.000 1.172 168 I CA -0.200 60.816 61.300 -0.474 0.000 1.443 168 I CB -0.740 37.105 38.000 -0.259 0.000 1.491 168 I HN 0.240 nan 8.210 nan 0.000 0.652 169 F N 1.438 121.348 119.950 -0.067 0.000 2.789 169 F HA 0.424 4.957 4.527 0.011 0.000 0.319 169 F C 0.008 175.714 175.800 -0.157 0.000 1.168 169 F CA -1.094 56.843 58.000 -0.106 0.000 0.934 169 F CB 0.883 39.865 39.000 -0.030 0.000 1.375 169 F HN -0.009 nan 8.300 nan 0.000 0.480 170 H N 1.485 120.684 119.070 0.215 0.000 2.690 170 H HA 0.180 4.743 4.556 0.012 0.000 0.280 170 H C 0.848 176.231 175.328 0.091 0.000 1.138 170 H CA 0.040 56.151 56.048 0.104 0.000 1.241 170 H CB 1.324 31.109 29.762 0.039 0.000 1.394 170 H HN 0.878 nan 8.280 nan 0.000 0.489 171 E N 2.331 122.654 120.200 0.206 0.000 2.164 171 E HA -0.284 4.073 4.350 0.012 0.000 0.206 171 E C 1.664 178.306 176.600 0.070 0.000 1.032 171 E CA 2.287 58.763 56.400 0.126 0.000 0.832 171 E CB 0.375 30.154 29.700 0.132 0.000 0.742 171 E HN 0.639 nan 8.360 nan 0.000 0.460 172 S N -0.087 115.663 115.700 0.083 0.000 2.400 172 S HA -0.226 4.251 4.470 0.012 0.000 0.232 172 S C 1.763 176.374 174.600 0.018 0.000 1.025 172 S CA 1.493 59.717 58.200 0.040 0.000 0.993 172 S CB -0.298 62.920 63.200 0.030 0.000 0.808 172 S HN 0.355 nan 8.310 nan 0.000 0.478 173 E N 0.624 120.842 120.200 0.029 0.000 2.047 173 E HA -0.036 4.321 4.350 0.012 0.000 0.191 173 E C 1.979 178.556 176.600 -0.040 0.000 0.987 173 E CA 1.182 57.581 56.400 -0.001 0.000 0.799 173 E CB -0.148 29.565 29.700 0.021 0.000 0.752 173 E HN 0.451 nan 8.360 nan 0.000 0.449 174 I N 1.476 121.996 120.570 -0.084 0.000 2.315 174 I HA -0.224 3.953 4.170 0.012 0.000 0.248 174 I C 2.004 178.099 176.117 -0.036 0.000 1.117 174 I CA 1.381 62.602 61.300 -0.131 0.000 1.404 174 I CB -0.919 36.919 38.000 -0.269 0.000 1.071 174 I HN 0.057 nan 8.210 nan 0.000 0.419 175 K N 1.061 121.450 120.400 -0.019 0.000 2.097 175 K HA -0.103 4.224 4.320 0.012 0.000 0.206 175 K C 2.210 178.807 176.600 -0.006 0.000 1.049 175 K CA 1.554 57.837 56.287 -0.007 0.000 0.933 175 K CB -0.169 32.328 32.500 -0.004 0.000 0.717 175 K HN 0.298 nan 8.250 nan 0.000 0.442 176 A N 1.361 124.176 122.820 -0.007 0.000 1.930 176 A HA -0.090 4.237 4.320 0.012 0.000 0.217 176 A C 2.072 179.655 177.584 -0.000 0.000 1.175 176 A CA 1.069 53.103 52.037 -0.005 0.000 0.627 176 A CB -0.461 18.535 19.000 -0.007 0.000 0.815 176 A HN 0.159 nan 8.150 nan 0.000 0.443 177 I N -0.546 120.023 120.570 -0.001 0.000 2.315 177 I HA -0.168 4.009 4.170 0.012 0.000 0.248 177 I C 1.734 177.866 176.117 0.026 0.000 1.117 177 I CA 0.993 62.299 61.300 0.010 0.000 1.404 177 I CB -0.158 37.843 38.000 0.002 0.000 1.071 177 I HN 0.233 nan 8.210 nan 0.000 0.419 178 L N 0.361 121.602 121.223 0.030 0.000 2.607 178 L HA 0.273 4.620 4.340 0.012 0.000 0.228 178 L C 1.223 178.098 176.870 0.008 0.000 1.123 178 L CA 0.205 55.063 54.840 0.031 0.000 0.890 178 L CB -0.255 41.831 42.059 0.046 0.000 1.103 178 L HN 0.430 nan 8.230 nan 0.000 0.468 179 G N 1.924 110.726 108.800 0.003 0.000 2.295 179 G HA2 -0.284 3.683 3.960 0.012 0.000 0.287 179 G HA3 -0.284 3.683 3.960 0.012 0.000 0.287 179 G C 0.037 174.928 174.900 -0.015 0.000 1.055 179 G CA -0.052 45.046 45.100 -0.004 0.000 0.922 179 G HN 0.320 nan 8.290 nan 0.000 0.503 180 I N 0.860 121.417 120.570 -0.023 0.000 2.395 180 I HA 0.250 4.427 4.170 0.012 0.000 0.289 180 I C -1.268 174.813 176.117 -0.059 0.000 1.023 180 I CA -2.264 59.007 61.300 -0.049 0.000 1.350 180 I CB 1.068 39.038 38.000 -0.050 0.000 1.409 180 I HN -0.020 nan 8.210 nan 0.000 0.507 181 P HA 0.028 nan 4.420 nan 0.000 0.271 181 P C 0.082 177.324 177.300 -0.097 0.000 1.244 181 P CA -0.222 62.830 63.100 -0.081 0.000 0.793 181 P CB 0.625 32.254 31.700 -0.118 0.000 0.984 182 D N -0.581 119.815 120.400 -0.008 0.000 2.183 182 D HA -0.138 4.509 4.640 0.012 0.000 0.203 182 D C 1.405 177.712 176.300 0.012 0.000 0.969 182 D CA 1.481 55.488 54.000 0.012 0.000 0.842 182 D CB -0.417 40.412 40.800 0.049 0.000 0.957 182 D HN 0.670 nan 8.370 nan 0.000 0.484 183 H N -0.957 118.110 119.070 -0.006 0.000 2.543 183 H HA 0.272 4.835 4.556 0.012 0.000 0.269 183 H C -0.063 175.259 175.328 -0.010 0.000 1.005 183 H CA -0.124 55.918 56.048 -0.009 0.000 1.146 183 H CB -0.052 29.701 29.762 -0.016 0.000 1.353 183 H HN -0.190 nan 8.280 nan 0.000 0.595 184 V N 0.784 120.476 119.914 -0.370 0.000 2.495 184 V HA 0.248 4.375 4.120 0.012 0.000 0.298 184 V C -0.179 175.846 176.094 -0.115 0.000 1.031 184 V CA -1.015 61.120 62.300 -0.276 0.000 0.871 184 V CB 1.860 33.472 31.823 -0.353 0.000 0.988 184 V HN 0.472 nan 8.190 nan 0.000 0.432 185 E N 3.611 123.778 120.200 -0.054 0.000 2.199 185 E HA 0.548 4.905 4.350 0.012 0.000 0.269 185 E C -1.058 175.554 176.600 0.021 0.000 0.899 185 E CA -0.804 55.596 56.400 0.000 0.000 0.772 185 E CB 1.748 31.466 29.700 0.030 0.000 1.155 185 E HN 0.655 nan 8.360 nan 0.000 0.408 186 I N 5.039 125.639 120.570 0.049 0.000 2.452 186 I HA -0.005 4.172 4.170 0.012 0.000 0.287 186 I C 0.791 176.990 176.117 0.138 0.000 1.079 186 I CA -0.113 61.232 61.300 0.076 0.000 1.387 186 I CB 1.067 39.130 38.000 0.105 0.000 1.404 186 I HN 0.550 nan 8.210 nan 0.000 0.522 187 V N 6.130 126.116 119.914 0.121 0.000 2.949 187 V HA 0.286 4.413 4.120 0.012 0.000 0.245 187 V C 0.676 176.921 176.094 0.252 0.000 1.086 187 V CA 0.820 63.243 62.300 0.205 0.000 1.097 187 V CB 0.297 32.217 31.823 0.162 0.000 0.762 187 V HN 0.861 nan 8.190 nan 0.000 0.470 188 A N -1.286 121.547 122.820 0.023 0.000 2.594 188 A HA 0.544 4.871 4.320 0.012 0.000 0.296 188 A C -2.168 175.326 177.584 -0.149 0.000 1.061 188 A CA -0.409 51.489 52.037 -0.232 0.000 0.689 188 A CB 1.120 19.354 19.000 -1.277 0.000 1.280 188 A HN 0.219 nan 8.150 nan 0.000 0.406 189 W N 4.494 125.701 121.300 -0.155 0.000 2.318 189 W HA 0.617 5.284 4.660 0.012 0.000 0.315 189 W C -2.176 174.245 176.519 -0.163 0.000 1.033 189 W CA -0.650 56.663 57.345 -0.054 0.000 1.275 189 W CB 1.049 30.642 29.460 0.223 0.000 1.250 189 W HN 0.608 nan 8.180 nan 0.000 0.421 190 L N 6.787 127.734 121.223 -0.460 0.000 2.296 190 L HA 0.390 4.737 4.340 0.012 0.000 0.286 190 L C -0.034 176.640 176.870 -0.325 0.000 1.023 190 L CA -0.645 53.973 54.840 -0.370 0.000 0.812 190 L CB 1.486 43.255 42.059 -0.483 0.000 1.223 190 L HN 0.201 nan 8.230 nan 0.000 0.421 191 C N 4.345 123.567 119.300 -0.130 0.000 2.330 191 C HA 0.708 5.175 4.460 0.012 0.000 0.344 191 C C 0.153 174.901 174.990 -0.403 0.000 1.273 191 C CA -0.458 58.408 59.018 -0.254 0.000 1.879 191 C CB 0.450 28.062 27.740 -0.212 0.000 2.376 191 C HN 0.505 nan 8.230 nan 0.000 0.534 192 L N 2.801 123.719 121.223 -0.507 0.000 2.371 192 L HA 0.974 5.321 4.340 0.012 0.000 0.262 192 L C 0.353 177.004 176.870 -0.366 0.000 1.006 192 L CA 0.209 54.845 54.840 -0.340 0.000 0.818 192 L CB 1.880 43.778 42.059 -0.269 0.000 1.354 192 L HN 0.939 nan 8.230 nan 0.000 0.415 193 G N 0.153 108.901 108.800 -0.085 0.000 2.377 193 G HA2 0.413 4.380 3.960 0.012 0.000 0.297 193 G HA3 0.413 4.380 3.960 0.012 0.000 0.297 193 G C -1.556 173.393 174.900 0.083 0.000 1.547 193 G CA -0.833 44.251 45.100 -0.026 0.000 0.833 193 G HN 0.145 nan 8.290 nan 0.000 0.583 194 F N -0.083 119.942 119.950 0.125 0.000 2.545 194 F HA 0.454 4.986 4.527 0.008 0.000 0.348 194 F C 1.211 177.076 175.800 0.108 0.000 1.163 194 F CA 0.359 58.416 58.000 0.094 0.000 1.331 194 F CB 1.344 40.377 39.000 0.054 0.000 1.138 194 F HN 0.458 nan 8.300 nan 0.000 0.602 195 V N -1.045 119.033 119.914 0.273 0.000 2.808 195 V HA 0.479 4.606 4.120 0.012 0.000 0.308 195 V C -0.836 175.316 176.094 0.096 0.000 1.099 195 V CA -0.857 61.525 62.300 0.137 0.000 0.920 195 V CB 2.033 33.891 31.823 0.058 0.000 1.014 195 V HN 0.683 nan 8.190 nan 0.000 0.425 196 D N 2.273 122.702 120.400 0.050 0.000 2.407 196 D HA 0.246 4.893 4.640 0.012 0.000 0.208 196 D C 0.428 176.725 176.300 -0.005 0.000 1.083 196 D CA 0.310 54.323 54.000 0.022 0.000 0.844 196 D CB 0.783 41.588 40.800 0.008 0.000 0.967 196 D HN 0.631 nan 8.370 nan 0.000 0.506 197 R N 0.353 120.840 120.500 -0.022 0.000 2.575 197 R HA 0.650 4.997 4.340 0.012 0.000 0.293 197 R C -0.880 175.380 176.300 -0.067 0.000 0.983 197 R CA -0.474 55.589 56.100 -0.062 0.000 0.887 197 R CB 2.403 32.645 30.300 -0.097 0.000 1.184 197 R HN -0.148 nan 8.270 nan 0.000 0.445 198 L N 2.782 123.967 121.223 -0.064 0.000 2.401 198 L HA 0.489 4.836 4.340 0.012 0.000 0.266 198 L C -0.757 176.094 176.870 -0.031 0.000 0.991 198 L CA -1.133 53.700 54.840 -0.012 0.000 0.818 198 L CB 1.657 43.740 42.059 0.039 0.000 1.321 198 L HN 0.502 nan 8.230 nan 0.000 0.413 199 Y N 1.131 121.423 120.300 -0.013 0.000 2.550 199 Y HA -0.062 4.494 4.550 0.011 0.000 0.343 199 Y C 1.406 177.302 175.900 -0.006 0.000 1.245 199 Y CA 0.416 58.510 58.100 -0.010 0.000 1.462 199 Y CB 0.628 39.081 38.460 -0.012 0.000 1.340 199 Y HN 0.579 nan 8.280 nan 0.000 0.604 200 Q N 0.953 120.837 119.800 0.139 0.000 2.432 200 Q HA -0.004 4.343 4.340 0.012 0.000 0.205 200 Q C -0.312 175.732 176.000 0.075 0.000 0.945 200 Q CA 0.586 56.436 55.803 0.077 0.000 0.924 200 Q CB 0.298 29.063 28.738 0.045 0.000 1.016 200 Q HN 0.707 nan 8.270 nan 0.000 0.503 201 E N -0.585 119.677 120.200 0.103 0.000 2.446 201 E HA 0.438 4.795 4.350 0.012 0.000 0.276 201 E C -2.896 173.725 176.600 0.035 0.000 0.969 201 E CA -2.764 53.667 56.400 0.052 0.000 0.800 201 E CB 1.269 30.992 29.700 0.038 0.000 1.341 201 E HN -0.302 nan 8.360 nan 0.000 0.460 202 P HA -0.079 nan 4.420 nan 0.000 0.262 202 P C 0.156 177.363 177.300 -0.154 0.000 1.182 202 P CA 0.443 63.505 63.100 -0.063 0.000 0.761 202 P CB 0.554 32.224 31.700 -0.050 0.000 0.795 203 E N 2.417 122.423 120.200 -0.322 0.000 2.130 203 E HA -0.218 4.139 4.350 0.012 0.000 0.196 203 E C 1.270 177.664 176.600 -0.342 0.000 0.998 203 E CA 1.221 57.230 56.400 -0.651 0.000 0.806 203 E CB -0.195 29.010 29.700 -0.825 0.000 0.738 203 E HN 0.268 nan 8.360 nan 0.000 0.459 204 L N 0.130 121.238 121.223 -0.192 0.000 2.291 204 L HA -0.056 4.291 4.340 0.012 0.000 0.214 204 L C 2.105 178.986 176.870 0.018 0.000 1.120 204 L CA 1.442 56.239 54.840 -0.071 0.000 0.799 204 L CB -0.451 41.587 42.059 -0.036 0.000 0.925 204 L HN 0.178 nan 8.230 nan 0.000 0.446 205 A N -0.812 121.996 122.820 -0.020 0.000 1.874 205 A HA 0.010 4.337 4.320 0.012 0.000 0.214 205 A C 2.461 180.045 177.584 0.001 0.000 1.189 205 A CA 1.164 53.203 52.037 0.005 0.000 0.615 205 A CB -0.847 18.150 19.000 -0.005 0.000 0.830 205 A HN 0.316 nan 8.150 nan 0.000 0.443 206 A N -0.132 122.675 122.820 -0.022 0.000 2.024 206 A HA -0.152 4.175 4.320 0.012 0.000 0.220 206 A C 1.865 179.459 177.584 0.016 0.000 1.164 206 A CA 1.747 53.791 52.037 0.012 0.000 0.643 206 A CB -0.370 18.658 19.000 0.046 0.000 0.806 206 A HN 0.524 nan 8.150 nan 0.000 0.451 207 K N -1.489 118.908 120.400 -0.005 0.000 2.397 207 K HA 0.290 4.617 4.320 0.012 0.000 0.202 207 K C 0.833 177.469 176.600 0.059 0.000 1.022 207 K CA 0.382 56.683 56.287 0.023 0.000 1.141 207 K CB 0.135 32.630 32.500 -0.008 0.000 0.857 207 K HN 0.597 nan 8.250 nan 0.000 0.514 208 G N 1.302 110.133 108.800 0.052 0.000 2.160 208 G HA2 -0.234 3.733 3.960 0.012 0.000 0.251 208 G HA3 -0.234 3.733 3.960 0.012 0.000 0.251 208 G C 0.353 175.282 174.900 0.048 0.000 1.008 208 G CA 0.245 45.367 45.100 0.036 0.000 0.724 208 G HN 0.557 nan 8.290 nan 0.000 0.514 209 W N 0.074 121.327 121.300 -0.078 0.000 2.488 209 W HA 0.306 4.973 4.660 0.011 0.000 0.304 209 W C 0.895 177.373 176.519 -0.070 0.000 1.175 209 W CA 1.284 58.574 57.345 -0.092 0.000 1.365 209 W CB 0.328 29.716 29.460 -0.120 0.000 1.131 209 W HN 0.205 nan 8.180 nan 0.000 0.520 210 R N 0.828 121.373 120.500 0.075 0.000 2.604 210 R HA 0.137 4.484 4.340 0.012 0.000 0.270 210 R C -0.584 175.729 176.300 0.022 0.000 1.052 210 R CA -0.665 55.435 56.100 -0.000 0.000 0.902 210 R CB 2.190 32.541 30.300 0.084 0.000 1.233 210 R HN -0.131 nan 8.270 nan 0.000 0.455 211 Q N 1.431 121.226 119.800 -0.010 0.000 2.180 211 Q HA 0.322 4.669 4.340 0.012 0.000 0.241 211 Q C -0.342 175.653 176.000 -0.008 0.000 0.970 211 Q CA -0.829 54.970 55.803 -0.008 0.000 0.919 211 Q CB 1.084 29.811 28.738 -0.018 0.000 1.222 211 Q HN 0.343 nan 8.270 nan 0.000 0.482 212 R N 0.616 121.109 120.500 -0.011 0.000 2.522 212 R HA 0.139 4.486 4.340 0.012 0.000 0.284 212 R C -0.469 175.817 176.300 -0.023 0.000 1.032 212 R CA 0.222 56.311 56.100 -0.017 0.000 1.049 212 R CB -0.200 30.088 30.300 -0.020 0.000 0.956 212 R HN 0.504 nan 8.270 nan 0.000 0.422 213 L N 6.823 128.030 121.223 -0.026 0.000 2.436 213 L HA 0.351 4.698 4.340 0.012 0.000 0.265 213 L C -1.640 175.204 176.870 -0.045 0.000 1.168 213 L CA -2.086 52.734 54.840 -0.033 0.000 0.815 213 L CB 0.950 42.989 42.059 -0.033 0.000 1.109 213 L HN 0.616 nan 8.230 nan 0.000 0.462 214 P HA 0.045 nan 4.420 nan 0.000 0.275 214 P C 0.422 177.673 177.300 -0.082 0.000 1.276 214 P CA -0.399 62.666 63.100 -0.059 0.000 0.782 214 P CB 0.852 32.519 31.700 -0.056 0.000 0.851 215 L N 4.853 126.028 121.223 -0.081 0.000 2.081 215 L HA -0.236 4.111 4.340 0.012 0.000 0.212 215 L C 2.122 178.909 176.870 -0.138 0.000 1.080 215 L CA 1.910 56.689 54.840 -0.102 0.000 0.754 215 L CB -0.919 41.090 42.059 -0.083 0.000 0.893 215 L HN 0.445 nan 8.230 nan 0.000 0.433 216 E N -1.421 118.708 120.200 -0.118 0.000 2.273 216 E HA -0.284 4.073 4.350 0.012 0.000 0.198 216 E C 1.121 177.610 176.600 -0.186 0.000 1.002 216 E CA 1.712 58.033 56.400 -0.132 0.000 0.828 216 E CB -0.605 29.040 29.700 -0.092 0.000 0.747 216 E HN 0.530 nan 8.360 nan 0.000 0.491 217 D N 0.504 120.796 120.400 -0.181 0.000 2.347 217 D HA 0.066 4.713 4.640 0.012 0.000 0.215 217 D C 1.630 177.700 176.300 -0.382 0.000 0.976 217 D CA 0.541 54.413 54.000 -0.214 0.000 0.884 217 D CB 0.145 40.867 40.800 -0.129 0.000 0.915 217 D HN 0.304 nan 8.370 nan 0.000 0.526 218 L N -0.502 120.477 121.223 -0.406 0.000 2.693 218 L HA 0.227 4.574 4.340 0.012 0.000 0.235 218 L C 0.103 176.538 176.870 -0.725 0.000 1.127 218 L CA -0.036 54.487 54.840 -0.528 0.000 0.914 218 L CB 0.700 42.597 42.059 -0.269 0.000 1.193 218 L HN -0.245 nan 8.230 nan 0.000 0.502 219 V N 0.594 120.118 119.914 -0.650 0.000 2.427 219 V HA 0.399 4.526 4.120 0.012 0.000 0.286 219 V C -0.473 175.255 176.094 -0.609 0.000 1.034 219 V CA -0.253 61.748 62.300 -0.498 0.000 0.893 219 V CB 1.449 33.124 31.823 -0.246 0.000 0.982 219 V HN -0.075 nan 8.190 nan 0.000 0.452 220 F N 1.691 121.556 119.950 -0.142 0.000 2.577 220 F HA 0.579 5.114 4.527 0.013 0.000 0.318 220 F C 0.315 176.072 175.800 -0.071 0.000 1.065 220 F CA -1.140 56.774 58.000 -0.143 0.000 0.929 220 F CB 1.750 40.623 39.000 -0.211 0.000 1.237 220 F HN 0.324 nan 8.300 nan 0.000 0.468 221 E N 2.021 122.318 120.200 0.161 0.000 2.092 221 E HA 0.251 4.608 4.350 0.012 0.000 0.271 221 E C 0.095 176.739 176.600 0.073 0.000 0.919 221 E CA -0.046 56.404 56.400 0.084 0.000 0.760 221 E CB 1.442 31.173 29.700 0.051 0.000 1.106 221 E HN 0.590 nan 8.360 nan 0.000 0.408 222 E N 0.612 120.854 120.200 0.069 0.000 5.052 222 E HA -0.217 4.140 4.350 0.012 0.000 0.167 222 E C 0.506 177.143 176.600 0.061 0.000 1.146 222 E CA 2.016 58.450 56.400 0.056 0.000 2.262 222 E CB -1.125 28.597 29.700 0.037 0.000 1.785 222 E HN 0.671 nan 8.360 nan 0.000 0.455 223 G N -1.135 107.695 108.800 0.049 0.000 2.696 223 G HA2 0.405 4.372 3.960 0.012 0.000 0.295 223 G HA3 0.405 4.372 3.960 0.012 0.000 0.295 223 G C -1.287 173.580 174.900 -0.054 0.000 1.398 223 G CA -0.154 44.969 45.100 0.038 0.000 0.920 223 G HN 0.096 nan 8.290 nan 0.000 0.492 224 W N 1.130 122.275 121.300 -0.257 0.000 2.257 224 W HA 0.346 5.013 4.660 0.012 0.000 0.337 224 W C 1.162 177.204 176.519 -0.794 0.000 1.321 224 W CA 2.095 59.077 57.345 -0.605 0.000 1.267 224 W CB 0.483 29.735 29.460 -0.347 0.000 1.187 224 W HN 1.640 nan 8.180 nan 0.000 0.565 225 G N 3.032 110.569 108.800 -2.105 0.000 2.205 225 G HA2 -0.296 3.671 3.960 0.012 0.000 0.261 225 G HA3 -0.296 3.671 3.960 0.012 0.000 0.261 225 G C -0.374 174.272 174.900 -0.424 0.000 0.980 225 G CA 0.262 44.734 45.100 -1.047 0.000 0.632 225 G HN 0.575 nan 8.290 nan 0.000 0.533 226 V N 2.442 122.161 119.914 -0.325 0.000 2.439 226 V HA 0.668 4.795 4.120 0.012 0.000 0.282 226 V C 0.843 176.993 176.094 0.094 0.000 1.039 226 V CA -0.882 61.385 62.300 -0.055 0.000 0.913 226 V CB 1.505 33.306 31.823 -0.036 0.000 0.983 226 V HN 0.319 nan 8.190 nan 0.000 0.460 227 R N 0.000 120.546 120.500 0.077 0.000 2.786 227 R HA 0.000 4.347 4.340 0.012 0.000 0.208 227 R CA 0.000 56.144 56.100 0.073 0.000 0.921 227 R CB 0.000 30.326 30.300 0.043 0.000 0.687 227 R HN 0.000 nan 8.270 nan 0.000 0.535