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 2o5o_1_X DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDKFKHLK DATA SEQUENCE TEAEMKASED LKKHGTVVLT ALGGILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISDA IIHVLHSKHP GDFGADAQGA MTKALELFRN DIAAKYKELG DATA SEQUENCE FQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.938 3.960 -0.037 0.000 0.244 1 G C 0.000 174.860 174.900 -0.067 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 L N 1.434 122.575 121.223 -0.138 0.000 2.357 2 L HA 0.591 4.909 4.340 -0.037 0.000 0.273 2 L C 1.423 178.197 176.870 -0.161 0.000 1.080 2 L CA -0.275 54.335 54.840 -0.382 0.000 0.803 2 L CB 1.555 42.892 42.059 -1.203 0.000 1.174 2 L HN 0.811 nan 8.230 nan 0.000 0.443 3 S N 0.134 115.754 115.700 -0.133 0.000 2.608 3 S HA 0.109 4.556 4.470 -0.037 0.000 0.261 3 S C 0.707 175.363 174.600 0.093 0.000 1.314 3 S CA -0.550 57.650 58.200 -0.000 0.000 0.992 3 S CB 0.570 63.760 63.200 -0.016 0.000 0.935 3 S HN 0.619 nan 8.310 nan 0.000 0.564 4 D N 1.855 122.345 120.400 0.150 0.000 2.104 4 D HA -0.065 4.553 4.640 -0.037 0.000 0.194 4 D C 2.123 178.513 176.300 0.150 0.000 0.994 4 D CA 1.824 55.940 54.000 0.194 0.000 0.830 4 D CB -1.105 39.769 40.800 0.123 0.000 0.959 4 D HN 0.791 nan 8.370 nan 0.000 0.452 5 G N 0.768 109.613 108.800 0.075 0.000 2.440 5 G HA2 -0.276 3.661 3.960 -0.037 0.000 0.218 5 G HA3 -0.276 3.661 3.960 -0.037 0.000 0.218 5 G C 1.570 176.488 174.900 0.030 0.000 1.154 5 G CA 0.705 45.834 45.100 0.047 0.000 0.767 5 G HN 0.308 nan 8.290 nan 0.000 0.552 6 E N -0.405 119.777 120.200 -0.030 0.000 2.051 6 E HA -0.137 4.191 4.350 -0.037 0.000 0.192 6 E C 2.220 178.758 176.600 -0.103 0.000 0.991 6 E CA 0.812 57.139 56.400 -0.122 0.000 0.799 6 E CB -0.228 29.319 29.700 -0.256 0.000 0.748 6 E HN 0.707 nan 8.360 nan 0.000 0.449 7 W N 1.492 122.798 121.300 0.010 0.000 2.338 7 W HA -0.224 4.410 4.660 -0.043 0.000 0.304 7 W C 2.611 179.138 176.519 0.013 0.000 1.212 7 W CA 1.044 58.392 57.345 0.006 0.000 1.264 7 W CB -0.085 29.377 29.460 0.002 0.000 1.142 7 W HN 0.188 nan 8.180 nan 0.000 0.512 8 Q N 0.186 120.132 119.800 0.243 0.000 2.124 8 Q HA -0.259 4.059 4.340 -0.037 0.000 0.202 8 Q C 2.250 178.324 176.000 0.123 0.000 0.977 8 Q CA 1.514 57.409 55.803 0.155 0.000 0.850 8 Q CB -0.218 28.584 28.738 0.107 0.000 0.901 8 Q HN 0.356 nan 8.270 nan 0.000 0.429 9 Q N -0.427 119.431 119.800 0.096 0.000 2.050 9 Q HA -0.148 4.169 4.340 -0.037 0.000 0.202 9 Q C 2.282 178.350 176.000 0.114 0.000 0.980 9 Q CA 1.651 57.503 55.803 0.081 0.000 0.840 9 Q CB -0.230 28.534 28.738 0.043 0.000 0.898 9 Q HN 0.313 nan 8.270 nan 0.000 0.424 10 V N 1.660 121.649 119.914 0.125 0.000 2.287 10 V HA -0.268 3.829 4.120 -0.037 0.000 0.248 10 V C 2.370 178.588 176.094 0.207 0.000 1.053 10 V CA 1.681 64.079 62.300 0.163 0.000 1.027 10 V CB -0.604 31.332 31.823 0.188 0.000 0.646 10 V HN 0.310 nan 8.190 nan 0.000 0.447 11 L N 0.045 121.393 121.223 0.208 0.000 2.291 11 L HA -0.107 4.211 4.340 -0.037 0.000 0.214 11 L C 2.427 179.401 176.870 0.173 0.000 1.120 11 L CA 1.242 56.200 54.840 0.196 0.000 0.799 11 L CB -0.727 41.416 42.059 0.141 0.000 0.925 11 L HN 0.483 nan 8.230 nan 0.000 0.446 12 N N 0.539 119.315 118.700 0.126 0.000 2.080 12 N HA -0.151 4.567 4.740 -0.037 0.000 0.189 12 N C 1.863 177.400 175.510 0.045 0.000 1.036 12 N CA 1.378 54.473 53.050 0.076 0.000 0.846 12 N CB 0.184 38.708 38.487 0.061 0.000 1.015 12 N HN 0.063 nan 8.380 nan 0.000 0.423 13 V N 0.935 120.891 119.914 0.069 0.000 2.324 13 V HA -0.234 3.863 4.120 -0.037 0.000 0.250 13 V C 2.119 178.186 176.094 -0.045 0.000 1.060 13 V CA 1.609 63.906 62.300 -0.005 0.000 1.042 13 V CB -0.803 31.058 31.823 0.064 0.000 0.650 13 V HN 0.543 nan 8.190 nan 0.000 0.450 14 W N 1.030 122.260 121.300 -0.116 0.000 2.392 14 W HA -0.143 4.497 4.660 -0.035 0.000 0.279 14 W C 2.155 178.578 176.519 -0.160 0.000 1.225 14 W CA 1.322 58.585 57.345 -0.138 0.000 1.233 14 W CB -0.353 29.062 29.460 -0.074 0.000 1.122 14 W HN 0.401 nan 8.180 nan 0.000 0.561 15 G N 1.014 109.765 108.800 -0.082 0.000 2.469 15 G HA2 -0.327 3.611 3.960 -0.037 0.000 0.220 15 G HA3 -0.327 3.611 3.960 -0.037 0.000 0.220 15 G C 1.560 176.287 174.900 -0.288 0.000 1.136 15 G CA 1.131 46.142 45.100 -0.149 0.000 0.759 15 G HN 0.263 nan 8.290 nan 0.000 0.562 16 K N -0.142 120.037 120.400 -0.368 0.000 2.026 16 K HA -0.009 4.289 4.320 -0.037 0.000 0.208 16 K C 2.581 178.803 176.600 -0.631 0.000 1.048 16 K CA 1.110 57.124 56.287 -0.455 0.000 0.929 16 K CB -0.321 31.752 32.500 -0.711 0.000 0.713 16 K HN 0.218 nan 8.250 nan 0.000 0.439 17 V N 2.079 121.413 119.914 -0.966 0.000 2.343 17 V HA -0.234 3.864 4.120 -0.037 0.000 0.247 17 V C 1.915 177.466 176.094 -0.905 0.000 1.051 17 V CA 1.796 63.264 62.300 -1.387 0.000 1.036 17 V CB -0.457 30.324 31.823 -1.735 0.000 0.654 17 V HN 0.338 nan 8.190 nan 0.000 0.451 18 E N 0.281 120.042 120.200 -0.732 0.000 2.268 18 E HA -0.129 4.198 4.350 -0.037 0.000 0.195 18 E C 2.222 178.687 176.600 -0.226 0.000 0.995 18 E CA 1.028 57.190 56.400 -0.397 0.000 0.836 18 E CB -0.248 29.298 29.700 -0.257 0.000 0.763 18 E HN 0.624 nan 8.360 nan 0.000 0.491 19 A N 1.278 123.971 122.820 -0.212 0.000 2.067 19 A HA -0.124 4.174 4.320 -0.037 0.000 0.219 19 A C 1.014 178.568 177.584 -0.050 0.000 1.158 19 A CA 1.088 53.067 52.037 -0.096 0.000 0.661 19 A CB 0.291 19.256 19.000 -0.060 0.000 0.801 19 A HN 0.097 nan 8.150 nan 0.000 0.452 20 D N -1.763 118.608 120.400 -0.049 0.000 2.823 20 D HA 0.199 4.816 4.640 -0.037 0.000 0.255 20 D C 0.328 176.667 176.300 0.065 0.000 1.257 20 D CA -0.467 53.561 54.000 0.047 0.000 0.803 20 D CB -0.256 40.615 40.800 0.120 0.000 1.384 20 D HN 0.053 nan 8.370 nan 0.000 0.541 21 I N 1.817 122.355 120.570 -0.052 0.000 2.179 21 I HA -0.060 4.088 4.170 -0.037 0.000 0.242 21 I C 2.022 178.130 176.117 -0.014 0.000 1.088 21 I CA 1.883 63.131 61.300 -0.086 0.000 1.357 21 I CB 0.181 38.131 38.000 -0.085 0.000 1.051 21 I HN 0.317 nan 8.210 nan 0.000 0.409 22 A N 0.231 123.050 122.820 -0.003 0.000 1.902 22 A HA -0.070 4.228 4.320 -0.037 0.000 0.217 22 A C 2.385 179.962 177.584 -0.013 0.000 1.181 22 A CA 1.659 53.694 52.037 -0.003 0.000 0.623 22 A CB -1.716 17.283 19.000 -0.001 0.000 0.818 22 A HN 0.523 nan 8.150 nan 0.000 0.443 23 G N -1.271 107.522 108.800 -0.011 0.000 2.404 23 G HA2 -0.190 3.747 3.960 -0.037 0.000 0.215 23 G HA3 -0.190 3.747 3.960 -0.037 0.000 0.215 23 G C 1.384 176.212 174.900 -0.119 0.000 1.174 23 G CA 1.236 46.291 45.100 -0.074 0.000 0.780 23 G HN 0.667 nan 8.290 nan 0.000 0.537 24 H N 0.251 119.251 119.070 -0.116 0.000 2.353 24 H HA 0.013 4.546 4.556 -0.038 0.000 0.300 24 H C 2.830 178.092 175.328 -0.110 0.000 1.090 24 H CA 1.500 57.472 56.048 -0.128 0.000 1.327 24 H CB -0.388 29.266 29.762 -0.179 0.000 1.383 24 H HN 0.357 nan 8.280 nan 0.000 0.508 25 G N -0.054 108.760 108.800 0.023 0.000 2.421 25 G HA2 -0.332 3.606 3.960 -0.037 0.000 0.216 25 G HA3 -0.332 3.606 3.960 -0.037 0.000 0.216 25 G C 1.574 176.432 174.900 -0.069 0.000 1.171 25 G CA 0.831 45.920 45.100 -0.018 0.000 0.775 25 G HN 0.438 nan 8.290 nan 0.000 0.543 26 Q N 0.180 119.933 119.800 -0.077 0.000 2.045 26 Q HA -0.201 4.117 4.340 -0.037 0.000 0.206 26 Q C 2.429 178.343 176.000 -0.143 0.000 0.991 26 Q CA 2.003 57.735 55.803 -0.117 0.000 0.851 26 Q CB -0.234 28.447 28.738 -0.094 0.000 0.911 26 Q HN 0.644 nan 8.270 nan 0.000 0.418 27 E N -0.560 119.566 120.200 -0.124 0.000 2.110 27 E HA -0.154 4.174 4.350 -0.037 0.000 0.193 27 E C 2.115 178.655 176.600 -0.100 0.000 0.988 27 E CA 1.236 57.566 56.400 -0.117 0.000 0.804 27 E CB 0.086 29.705 29.700 -0.134 0.000 0.745 27 E HN 0.233 nan 8.360 nan 0.000 0.458 28 V N 1.565 121.427 119.914 -0.088 0.000 2.295 28 V HA -0.253 3.845 4.120 -0.037 0.000 0.246 28 V C 2.307 178.293 176.094 -0.180 0.000 1.049 28 V CA 1.464 63.725 62.300 -0.066 0.000 1.024 28 V CB -0.385 31.428 31.823 -0.017 0.000 0.648 28 V HN 0.260 nan 8.190 nan 0.000 0.447 29 L N -0.776 120.269 121.223 -0.297 0.000 2.056 29 L HA -0.157 4.161 4.340 -0.037 0.000 0.207 29 L C 2.366 178.760 176.870 -0.792 0.000 1.078 29 L CA 1.589 56.026 54.840 -0.672 0.000 0.749 29 L CB -0.498 41.135 42.059 -0.709 0.000 0.901 29 L HN 0.265 nan 8.230 nan 0.000 0.433 30 I N -0.339 119.987 120.570 -0.407 0.000 2.208 30 I HA -0.313 3.835 4.170 -0.037 0.000 0.245 30 I C 2.822 178.843 176.117 -0.159 0.000 1.097 30 I CA 1.041 62.208 61.300 -0.221 0.000 1.363 30 I CB -0.292 37.632 38.000 -0.128 0.000 1.051 30 I HN 0.241 nan 8.210 nan 0.000 0.413 31 R N 1.422 121.838 120.500 -0.140 0.000 2.083 31 R HA -0.213 4.105 4.340 -0.037 0.000 0.237 31 R C 2.162 178.409 176.300 -0.088 0.000 1.137 31 R CA 1.733 57.778 56.100 -0.092 0.000 0.951 31 R CB -0.928 29.362 30.300 -0.017 0.000 0.851 31 R HN 0.251 nan 8.270 nan 0.000 0.434 32 L N -0.319 120.834 121.223 -0.116 0.000 1.989 32 L HA -0.108 4.210 4.340 -0.037 0.000 0.211 32 L C 1.937 178.859 176.870 0.087 0.000 1.071 32 L CA 1.860 56.691 54.840 -0.015 0.000 0.749 32 L CB -0.689 41.294 42.059 -0.127 0.000 0.890 32 L HN 0.167 nan 8.230 nan 0.000 0.431 33 F N -0.229 119.701 119.950 -0.032 0.000 2.186 33 F HA -0.115 4.388 4.527 -0.040 0.000 0.299 33 F C 2.725 178.469 175.800 -0.093 0.000 1.090 33 F CA 1.424 59.388 58.000 -0.060 0.000 1.307 33 F CB -1.980 36.954 39.000 -0.111 0.000 1.019 33 F HN 0.324 nan 8.300 nan 0.000 0.489 34 T N -2.816 111.777 114.554 0.066 0.000 2.896 34 T HA 0.048 4.375 4.350 -0.037 0.000 0.263 34 T C 2.339 176.955 174.700 -0.141 0.000 1.050 34 T CA 1.079 63.158 62.100 -0.035 0.000 1.140 34 T CB -1.018 67.817 68.868 -0.054 0.000 0.877 34 T HN 0.238 nan 8.240 nan 0.000 0.457 35 G N 0.497 109.159 108.800 -0.230 0.000 2.448 35 G HA2 -0.010 3.928 3.960 -0.037 0.000 0.218 35 G HA3 -0.010 3.928 3.960 -0.037 0.000 0.218 35 G C 0.619 174.985 174.900 -0.890 0.000 1.135 35 G CA 0.155 44.928 45.100 -0.545 0.000 0.784 35 G HN 0.691 nan 8.290 nan 0.000 0.543 36 H N -0.505 118.443 119.070 -0.203 0.000 2.538 36 H HA 0.198 4.736 4.556 -0.029 0.000 0.239 36 H C -2.109 173.160 175.328 -0.098 0.000 1.401 36 H CA -1.309 54.586 56.048 -0.256 0.000 1.499 36 H CB 1.827 31.264 29.762 -0.542 0.000 1.624 36 H HN 0.093 nan 8.280 nan 0.000 0.524 37 P HA -0.206 nan 4.420 nan 0.000 0.219 37 P C 1.817 179.135 177.300 0.031 0.000 1.146 37 P CA 1.148 64.257 63.100 0.015 0.000 0.808 37 P CB 0.411 32.105 31.700 -0.011 0.000 0.779 38 E N 0.028 120.257 120.200 0.048 0.000 2.209 38 E HA -0.197 4.130 4.350 -0.037 0.000 0.196 38 E C 1.468 178.114 176.600 0.076 0.000 0.993 38 E CA 2.138 58.590 56.400 0.087 0.000 0.819 38 E CB -1.695 28.102 29.700 0.162 0.000 0.745 38 E HN 0.326 nan 8.360 nan 0.000 0.477 39 T N -0.121 114.419 114.554 -0.023 0.000 2.788 39 T HA -0.139 4.189 4.350 -0.037 0.000 0.268 39 T C 2.061 176.930 174.700 0.281 0.000 1.044 39 T CA 1.108 63.239 62.100 0.052 0.000 1.139 39 T CB -0.505 68.431 68.868 0.113 0.000 0.867 39 T HN 0.140 nan 8.240 nan 0.000 0.454 40 L N 1.294 122.554 121.223 0.061 0.000 2.131 40 L HA -0.021 4.297 4.340 -0.037 0.000 0.210 40 L C 2.437 179.323 176.870 0.028 0.000 1.092 40 L CA 1.717 56.408 54.840 -0.250 0.000 0.759 40 L CB -0.590 41.210 42.059 -0.431 0.000 0.903 40 L HN 0.122 nan 8.230 nan 0.000 0.435 41 E N -0.178 120.064 120.200 0.070 0.000 2.338 41 E HA -0.157 4.170 4.350 -0.037 0.000 0.197 41 E C 1.837 178.496 176.600 0.098 0.000 1.007 41 E CA 0.531 56.979 56.400 0.080 0.000 0.849 41 E CB -0.182 29.567 29.700 0.083 0.000 0.774 41 E HN 0.472 nan 8.360 nan 0.000 0.506 42 K N -0.075 120.405 120.400 0.134 0.000 2.432 42 K HA 0.027 4.325 4.320 -0.037 0.000 0.196 42 K C 0.139 176.611 176.600 -0.213 0.000 1.038 42 K CA 0.182 56.462 56.287 -0.011 0.000 0.986 42 K CB -0.024 32.473 32.500 -0.006 0.000 0.782 42 K HN 0.080 nan 8.250 nan 0.000 0.485 43 F N 1.383 121.321 119.950 -0.021 0.000 2.308 43 F HA 0.163 4.668 4.527 -0.036 0.000 0.370 43 F C 1.069 176.783 175.800 -0.144 0.000 1.100 43 F CA -0.814 57.116 58.000 -0.116 0.000 1.108 43 F CB 1.190 40.145 39.000 -0.075 0.000 1.293 43 F HN -0.176 nan 8.300 nan 0.000 0.478 44 D N 1.815 122.210 120.400 -0.007 0.000 2.149 44 D HA -0.199 4.419 4.640 -0.037 0.000 0.198 44 D C 2.072 178.354 176.300 -0.029 0.000 0.990 44 D CA 1.409 55.401 54.000 -0.013 0.000 0.839 44 D CB 0.094 40.877 40.800 -0.028 0.000 0.948 44 D HN 0.562 nan 8.370 nan 0.000 0.460 45 K N -0.485 119.823 120.400 -0.153 0.000 2.504 45 K HA -0.048 4.250 4.320 -0.037 0.000 0.195 45 K C 0.730 177.200 176.600 -0.217 0.000 1.036 45 K CA 0.712 56.853 56.287 -0.243 0.000 0.984 45 K CB -0.037 32.191 32.500 -0.453 0.000 0.788 45 K HN 0.074 nan 8.250 nan 0.000 0.488 46 F N 1.066 121.025 119.950 0.014 0.000 2.706 46 F HA 0.360 4.863 4.527 -0.040 0.000 0.313 46 F C 1.341 176.933 175.800 -0.347 0.000 1.096 46 F CA -0.848 57.001 58.000 -0.252 0.000 1.219 46 F CB 0.453 39.191 39.000 -0.436 0.000 1.051 46 F HN -0.162 nan 8.300 nan 0.000 0.568 47 K N 0.225 120.625 120.400 -0.001 0.000 2.281 47 K HA -0.212 4.086 4.320 -0.037 0.000 0.203 47 K C 1.665 178.247 176.600 -0.031 0.000 1.046 47 K CA 1.790 58.061 56.287 -0.027 0.000 0.938 47 K CB -0.369 32.146 32.500 0.025 0.000 0.737 47 K HN 0.540 nan 8.250 nan 0.000 0.458 48 H N -1.042 118.040 119.070 0.020 0.000 2.547 48 H HA 0.069 4.603 4.556 -0.037 0.000 0.272 48 H C 0.142 175.479 175.328 0.015 0.000 0.989 48 H CA 0.128 56.186 56.048 0.018 0.000 1.214 48 H CB -0.240 29.537 29.762 0.026 0.000 1.389 48 H HN -0.023 nan 8.280 nan 0.000 0.577 49 L N 2.121 123.044 121.223 -0.499 0.000 2.462 49 L HA 0.086 4.404 4.340 -0.037 0.000 0.283 49 L C 0.623 177.406 176.870 -0.145 0.000 1.166 49 L CA -0.271 54.375 54.840 -0.324 0.000 0.964 49 L CB 0.499 42.336 42.059 -0.370 0.000 1.294 49 L HN 0.229 nan 8.230 nan 0.000 0.449 50 K N 0.827 121.190 120.400 -0.061 0.000 2.365 50 K HA 0.087 4.385 4.320 -0.037 0.000 0.197 50 K C 0.811 177.392 176.600 -0.033 0.000 1.042 50 K CA 0.330 56.596 56.287 -0.035 0.000 0.987 50 K CB 0.162 32.659 32.500 -0.004 0.000 0.779 50 K HN 0.659 nan 8.250 nan 0.000 0.484 51 T N -3.746 110.789 114.554 -0.033 0.000 2.896 51 T HA 0.279 4.607 4.350 -0.037 0.000 0.297 51 T C 0.908 175.590 174.700 -0.030 0.000 1.108 51 T CA -0.845 61.239 62.100 -0.026 0.000 1.004 51 T CB 2.443 71.302 68.868 -0.015 0.000 1.159 51 T HN -0.001 nan 8.240 nan 0.000 0.499 52 E N 0.609 120.793 120.200 -0.027 0.000 2.160 52 E HA -0.142 4.186 4.350 -0.037 0.000 0.195 52 E C 2.206 178.790 176.600 -0.028 0.000 0.991 52 E CA 1.386 57.769 56.400 -0.028 0.000 0.810 52 E CB -0.435 29.248 29.700 -0.030 0.000 0.742 52 E HN 0.768 nan 8.360 nan 0.000 0.466 53 A N 1.144 123.951 122.820 -0.021 0.000 1.883 53 A HA -0.262 4.036 4.320 -0.037 0.000 0.217 53 A C 1.946 179.523 177.584 -0.011 0.000 1.186 53 A CA 1.829 53.857 52.037 -0.016 0.000 0.624 53 A CB -0.589 18.405 19.000 -0.009 0.000 0.822 53 A HN 0.327 nan 8.150 nan 0.000 0.444 54 E N -0.727 119.469 120.200 -0.007 0.000 2.085 54 E HA -0.206 4.121 4.350 -0.037 0.000 0.194 54 E C 2.145 178.739 176.600 -0.011 0.000 0.994 54 E CA 1.581 57.985 56.400 0.007 0.000 0.801 54 E CB -0.282 29.426 29.700 0.013 0.000 0.743 54 E HN 0.681 nan 8.360 nan 0.000 0.453 55 M N 0.458 120.033 119.600 -0.042 0.000 2.086 55 M HA -0.186 4.272 4.480 -0.037 0.000 0.261 55 M C 2.362 178.626 176.300 -0.060 0.000 1.067 55 M CA 1.333 56.592 55.300 -0.068 0.000 1.116 55 M CB -0.229 32.340 32.600 -0.052 0.000 1.348 55 M HN -0.126 nan 8.290 nan 0.000 0.407 56 K N 0.963 121.336 120.400 -0.045 0.000 2.152 56 K HA -0.073 4.224 4.320 -0.037 0.000 0.206 56 K C 1.591 178.175 176.600 -0.027 0.000 1.048 56 K CA 1.711 57.972 56.287 -0.043 0.000 0.933 56 K CB -0.296 32.181 32.500 -0.038 0.000 0.721 56 K HN 0.305 nan 8.250 nan 0.000 0.447 57 A N -0.359 122.454 122.820 -0.010 0.000 2.218 57 A HA 0.113 4.411 4.320 -0.037 0.000 0.209 57 A C 0.831 178.432 177.584 0.027 0.000 1.168 57 A CA 0.370 52.412 52.037 0.008 0.000 0.804 57 A CB -0.188 18.822 19.000 0.017 0.000 0.834 57 A HN 0.248 nan 8.150 nan 0.000 0.482 58 S N 0.501 116.216 115.700 0.026 0.000 2.448 58 S HA 0.195 4.643 4.470 -0.037 0.000 0.279 58 S C 0.771 175.408 174.600 0.061 0.000 1.195 58 S CA -0.496 57.745 58.200 0.069 0.000 1.051 58 S CB 0.289 63.532 63.200 0.072 0.000 0.948 58 S HN 0.390 nan 8.310 nan 0.000 0.493 59 E N 3.688 123.937 120.200 0.081 0.000 2.208 59 E HA -0.097 4.231 4.350 -0.037 0.000 0.193 59 E C 1.109 177.779 176.600 0.117 0.000 0.988 59 E CA 0.806 57.251 56.400 0.075 0.000 0.828 59 E CB -0.119 29.619 29.700 0.063 0.000 0.763 59 E HN 0.817 nan 8.360 nan 0.000 0.478 60 D N 0.619 121.128 120.400 0.181 0.000 2.183 60 D HA -0.077 4.541 4.640 -0.037 0.000 0.203 60 D C 2.043 178.569 176.300 0.378 0.000 0.969 60 D CA 0.286 54.453 54.000 0.278 0.000 0.842 60 D CB 0.047 41.044 40.800 0.328 0.000 0.957 60 D HN 0.095 nan 8.370 nan 0.000 0.484 61 L N 0.291 121.638 121.223 0.207 0.000 2.056 61 L HA -0.136 4.181 4.340 -0.037 0.000 0.207 61 L C 2.274 179.136 176.870 -0.012 0.000 1.078 61 L CA 1.405 56.155 54.840 -0.150 0.000 0.749 61 L CB -0.302 41.492 42.059 -0.443 0.000 0.901 61 L HN -0.045 nan 8.230 nan 0.000 0.433 62 K N 0.191 120.600 120.400 0.015 0.000 2.057 62 K HA -0.283 4.015 4.320 -0.037 0.000 0.207 62 K C 2.271 178.911 176.600 0.066 0.000 1.049 62 K CA 1.815 58.112 56.287 0.017 0.000 0.931 62 K CB -0.137 32.369 32.500 0.011 0.000 0.714 62 K HN 0.254 nan 8.250 nan 0.000 0.440 63 K N -0.177 120.294 120.400 0.118 0.000 2.009 63 K HA -0.271 4.027 4.320 -0.037 0.000 0.210 63 K C 2.204 178.910 176.600 0.175 0.000 1.049 63 K CA 2.106 58.477 56.287 0.138 0.000 0.929 63 K CB -0.315 32.283 32.500 0.163 0.000 0.714 63 K HN 0.284 nan 8.250 nan 0.000 0.440 64 H N -0.483 118.702 119.070 0.191 0.000 2.387 64 H HA -0.042 4.490 4.556 -0.039 0.000 0.299 64 H C 1.828 177.244 175.328 0.147 0.000 1.099 64 H CA 2.085 58.272 56.048 0.231 0.000 1.315 64 H CB -0.523 29.499 29.762 0.435 0.000 1.380 64 H HN 0.411 nan 8.280 nan 0.000 0.513 65 G N -1.220 107.611 108.800 0.052 0.000 2.440 65 G HA2 -0.286 3.651 3.960 -0.037 0.000 0.218 65 G HA3 -0.286 3.651 3.960 -0.037 0.000 0.218 65 G C 1.775 176.657 174.900 -0.030 0.000 1.154 65 G CA 1.331 46.416 45.100 -0.025 0.000 0.767 65 G HN 0.460 nan 8.290 nan 0.000 0.552 66 T N 0.813 115.365 114.554 -0.004 0.000 2.708 66 T HA -0.124 4.204 4.350 -0.037 0.000 0.266 66 T C 2.535 177.234 174.700 -0.001 0.000 1.037 66 T CA 1.260 63.364 62.100 0.006 0.000 1.146 66 T CB -0.318 68.563 68.868 0.022 0.000 0.865 66 T HN 0.062 nan 8.240 nan 0.000 0.435 67 V N 1.207 121.101 119.914 -0.033 0.000 2.287 67 V HA -0.173 3.925 4.120 -0.037 0.000 0.248 67 V C 2.661 178.723 176.094 -0.054 0.000 1.053 67 V CA 1.426 63.702 62.300 -0.040 0.000 1.027 67 V CB -0.749 31.041 31.823 -0.055 0.000 0.646 67 V HN 0.313 nan 8.190 nan 0.000 0.447 68 V N -0.203 119.625 119.914 -0.144 0.000 2.233 68 V HA -0.287 3.811 4.120 -0.037 0.000 0.247 68 V C 2.277 178.390 176.094 0.032 0.000 1.050 68 V CA 2.291 64.560 62.300 -0.051 0.000 1.010 68 V CB -0.570 31.221 31.823 -0.053 0.000 0.637 68 V HN 0.441 nan 8.190 nan 0.000 0.444 69 L N -0.535 120.726 121.223 0.064 0.000 2.156 69 L HA -0.128 4.190 4.340 -0.037 0.000 0.208 69 L C 2.598 179.619 176.870 0.251 0.000 1.095 69 L CA 1.578 56.533 54.840 0.191 0.000 0.770 69 L CB -0.968 41.175 42.059 0.141 0.000 0.914 69 L HN 0.393 nan 8.230 nan 0.000 0.439 70 T N 0.203 114.840 114.554 0.137 0.000 2.746 70 T HA -0.188 4.140 4.350 -0.037 0.000 0.267 70 T C 2.056 176.803 174.700 0.079 0.000 1.039 70 T CA 1.435 63.611 62.100 0.127 0.000 1.142 70 T CB -0.173 68.740 68.868 0.076 0.000 0.866 70 T HN 0.457 nan 8.240 nan 0.000 0.444 71 A N 1.272 124.119 122.820 0.045 0.000 1.877 71 A HA -0.016 4.282 4.320 -0.037 0.000 0.216 71 A C 2.243 179.786 177.584 -0.069 0.000 1.186 71 A CA 1.325 53.369 52.037 0.012 0.000 0.620 71 A CB -0.843 18.181 19.000 0.039 0.000 0.822 71 A HN 0.402 nan 8.150 nan 0.000 0.443 72 L N 0.214 121.366 121.223 -0.118 0.000 2.046 72 L HA -0.027 4.291 4.340 -0.037 0.000 0.208 72 L C 2.379 178.949 176.870 -0.501 0.000 1.077 72 L CA 2.336 56.969 54.840 -0.346 0.000 0.747 72 L CB -1.129 40.731 42.059 -0.332 0.000 0.896 72 L HN 0.304 nan 8.230 nan 0.000 0.432 73 G N -1.118 107.446 108.800 -0.392 0.000 2.418 73 G HA2 -0.210 3.728 3.960 -0.037 0.000 0.217 73 G HA3 -0.210 3.728 3.960 -0.037 0.000 0.217 73 G C 1.533 176.217 174.900 -0.360 0.000 1.158 73 G CA 0.596 45.320 45.100 -0.627 0.000 0.771 73 G HN 0.600 nan 8.290 nan 0.000 0.545 74 G N 1.117 109.823 108.800 -0.157 0.000 2.446 74 G HA2 -0.217 3.721 3.960 -0.037 0.000 0.217 74 G HA3 -0.217 3.721 3.960 -0.037 0.000 0.217 74 G C 1.783 176.607 174.900 -0.128 0.000 1.168 74 G CA 0.926 45.966 45.100 -0.100 0.000 0.771 74 G HN 0.440 nan 8.290 nan 0.000 0.551 75 I N 0.381 120.862 120.570 -0.148 0.000 2.142 75 I HA -0.154 3.994 4.170 -0.037 0.000 0.240 75 I C 2.762 178.809 176.117 -0.116 0.000 1.078 75 I CA 0.787 62.030 61.300 -0.096 0.000 1.343 75 I CB -0.226 37.699 38.000 -0.124 0.000 1.046 75 I HN 0.128 nan 8.210 nan 0.000 0.405 76 L N 0.348 121.406 121.223 -0.275 0.000 2.079 76 L HA -0.228 4.090 4.340 -0.037 0.000 0.210 76 L C 2.367 179.072 176.870 -0.275 0.000 1.081 76 L CA 1.480 56.172 54.840 -0.245 0.000 0.752 76 L CB -0.599 41.173 42.059 -0.478 0.000 0.896 76 L HN 0.198 nan 8.230 nan 0.000 0.433 77 K N -0.265 119.970 120.400 -0.275 0.000 2.442 77 K HA -0.101 4.197 4.320 -0.037 0.000 0.198 77 K C 1.687 178.144 176.600 -0.238 0.000 1.042 77 K CA 0.517 56.673 56.287 -0.219 0.000 0.958 77 K CB 0.074 32.487 32.500 -0.145 0.000 0.766 77 K HN 0.110 nan 8.250 nan 0.000 0.474 78 K N 0.915 121.177 120.400 -0.230 0.000 2.459 78 K HA 0.020 4.318 4.320 -0.037 0.000 0.193 78 K C -0.044 176.320 176.600 -0.394 0.000 1.030 78 K CA 0.325 56.489 56.287 -0.206 0.000 1.026 78 K CB 0.145 32.603 32.500 -0.070 0.000 0.809 78 K HN 0.092 nan 8.250 nan 0.000 0.504 79 K N 0.096 120.012 120.400 -0.808 0.000 3.257 79 K HA -0.250 4.048 4.320 -0.037 0.000 0.270 79 K C 0.668 176.612 176.600 -1.092 0.000 0.984 79 K CA 0.313 55.500 56.287 -1.833 0.000 0.739 79 K CB -1.983 29.597 32.500 -1.532 0.000 1.351 79 K HN 0.497 nan 8.250 nan 0.000 0.463 80 G N -0.295 108.134 108.800 -0.618 0.000 2.268 80 G HA2 -0.330 3.608 3.960 -0.037 0.000 0.240 80 G HA3 -0.330 3.608 3.960 -0.037 0.000 0.240 80 G C 0.011 174.392 174.900 -0.864 0.000 1.010 80 G CA 0.487 45.259 45.100 -0.546 0.000 0.618 80 G HN 0.620 nan 8.290 nan 0.000 0.516 81 H N 1.244 120.064 119.070 -0.417 0.000 2.768 81 H HA 0.419 4.955 4.556 -0.034 0.000 0.228 81 H C 1.400 176.629 175.328 -0.166 0.000 1.812 81 H CA 0.570 56.457 56.048 -0.267 0.000 1.273 81 H CB -0.526 29.122 29.762 -0.190 0.000 1.631 81 H HN 0.794 nan 8.280 nan 0.000 0.526 82 H N -1.133 117.939 119.070 0.002 0.000 2.581 82 H HA 0.121 4.654 4.556 -0.039 0.000 0.275 82 H C 1.296 176.633 175.328 0.016 0.000 1.126 82 H CA -0.042 56.008 56.048 0.004 0.000 1.097 82 H CB 0.599 30.363 29.762 0.004 0.000 1.626 82 H HN 0.341 nan 8.280 nan 0.000 0.565 83 E N 2.775 123.100 120.200 0.207 0.000 2.065 83 E HA -0.228 4.099 4.350 -0.037 0.000 0.201 83 E C 2.350 179.008 176.600 0.097 0.000 1.016 83 E CA 2.318 58.807 56.400 0.148 0.000 0.818 83 E CB -0.323 29.426 29.700 0.082 0.000 0.749 83 E HN 0.520 nan 8.360 nan 0.000 0.453 84 A N -0.015 122.850 122.820 0.076 0.000 1.933 84 A HA -0.180 4.118 4.320 -0.037 0.000 0.218 84 A C 2.055 179.670 177.584 0.051 0.000 1.175 84 A CA 1.871 53.939 52.037 0.052 0.000 0.628 84 A CB -0.597 18.426 19.000 0.038 0.000 0.814 84 A HN 0.325 nan 8.150 nan 0.000 0.444 85 E N -0.637 119.601 120.200 0.064 0.000 2.112 85 E HA -0.003 4.325 4.350 -0.037 0.000 0.190 85 E C 1.906 178.528 176.600 0.037 0.000 0.979 85 E CA 0.872 57.302 56.400 0.050 0.000 0.814 85 E CB -0.195 29.536 29.700 0.053 0.000 0.762 85 E HN 0.615 nan 8.360 nan 0.000 0.460 86 L N 0.397 121.635 121.223 0.024 0.000 2.168 86 L HA 0.002 4.320 4.340 -0.037 0.000 0.203 86 L C 2.202 179.058 176.870 -0.023 0.000 1.078 86 L CA 0.996 55.811 54.840 -0.042 0.000 0.780 86 L CB -0.053 41.907 42.059 -0.166 0.000 0.939 86 L HN -0.022 nan 8.230 nan 0.000 0.451 87 K N 0.319 120.725 120.400 0.010 0.000 2.015 87 K HA -0.202 4.096 4.320 -0.037 0.000 0.216 87 K C -0.619 175.996 176.600 0.025 0.000 1.052 87 K CA 2.307 58.604 56.287 0.017 0.000 0.937 87 K CB -1.115 31.401 32.500 0.027 0.000 0.719 87 K HN 0.307 nan 8.250 nan 0.000 0.446 88 P HA -0.167 nan 4.420 nan 0.000 0.217 88 P C 1.560 178.908 177.300 0.079 0.000 1.150 88 P CA 1.364 64.492 63.100 0.046 0.000 0.832 88 P CB -0.048 31.682 31.700 0.050 0.000 0.787 89 L N -0.468 120.800 121.223 0.076 0.000 2.027 89 L HA -0.118 4.200 4.340 -0.037 0.000 0.206 89 L C 2.836 179.762 176.870 0.092 0.000 1.074 89 L CA 1.548 56.446 54.840 0.097 0.000 0.745 89 L CB -1.269 40.789 42.059 -0.002 0.000 0.898 89 L HN -0.065 nan 8.230 nan 0.000 0.433 90 A N -0.300 122.531 122.820 0.019 0.000 1.892 90 A HA -0.303 3.995 4.320 -0.037 0.000 0.218 90 A C 2.194 179.880 177.584 0.169 0.000 1.188 90 A CA 1.991 54.089 52.037 0.101 0.000 0.631 90 A CB -0.596 18.423 19.000 0.032 0.000 0.822 90 A HN 0.518 nan 8.150 nan 0.000 0.447 91 Q N -0.268 119.575 119.800 0.071 0.000 2.119 91 Q HA -0.124 4.194 4.340 -0.037 0.000 0.201 91 Q C 2.502 178.462 176.000 -0.066 0.000 0.972 91 Q CA 1.802 57.599 55.803 -0.010 0.000 0.847 91 Q CB -0.249 28.480 28.738 -0.015 0.000 0.903 91 Q HN 0.877 nan 8.270 nan 0.000 0.433 92 S N -0.220 115.486 115.700 0.010 0.000 2.387 92 S HA -0.152 4.296 4.470 -0.037 0.000 0.226 92 S C 1.520 175.978 174.600 -0.237 0.000 1.026 92 S CA 1.041 59.160 58.200 -0.136 0.000 0.972 92 S CB -0.351 62.824 63.200 -0.042 0.000 0.814 92 S HN 0.387 nan 8.310 nan 0.000 0.477 93 H N 1.978 121.019 119.070 -0.049 0.000 2.395 93 H HA 0.378 4.911 4.556 -0.039 0.000 0.299 93 H C 2.490 177.615 175.328 -0.338 0.000 1.070 93 H CA 1.212 57.279 56.048 0.031 0.000 1.356 93 H CB -0.650 29.247 29.762 0.225 0.000 1.401 93 H HN 0.567 nan 8.280 nan 0.000 0.524 94 A N -0.246 122.268 122.820 -0.511 0.000 1.854 94 A HA -0.132 4.166 4.320 -0.037 0.000 0.214 94 A C 2.305 179.225 177.584 -1.106 0.000 1.192 94 A CA 2.087 53.228 52.037 -1.493 0.000 0.611 94 A CB -0.708 17.517 19.000 -1.291 0.000 0.832 94 A HN 0.432 nan 8.150 nan 0.000 0.442 95 T N -1.212 112.995 114.554 -0.577 0.000 2.976 95 T HA 0.043 4.370 4.350 -0.037 0.000 0.257 95 T C 1.975 176.476 174.700 -0.331 0.000 1.051 95 T CA 1.330 63.198 62.100 -0.387 0.000 1.141 95 T CB 0.060 68.781 68.868 -0.245 0.000 0.881 95 T HN 0.467 nan 8.240 nan 0.000 0.461 96 K N -0.113 120.046 120.400 -0.402 0.000 2.121 96 K HA 0.014 4.312 4.320 -0.037 0.000 0.203 96 K C 2.088 178.476 176.600 -0.353 0.000 1.041 96 K CA 0.480 56.523 56.287 -0.407 0.000 0.969 96 K CB 0.134 32.288 32.500 -0.576 0.000 0.799 96 K HN 0.275 nan 8.250 nan 0.000 0.456 97 H N 1.415 120.331 119.070 -0.256 0.000 2.535 97 H HA 0.107 4.639 4.556 -0.041 0.000 0.273 97 H C -0.085 175.125 175.328 -0.197 0.000 0.983 97 H CA 0.577 56.468 56.048 -0.263 0.000 1.238 97 H CB 0.362 29.884 29.762 -0.399 0.000 1.412 97 H HN 0.099 nan 8.280 nan 0.000 0.562 98 K N 0.615 120.911 120.400 -0.174 0.000 3.419 98 K HA -0.142 4.156 4.320 -0.037 0.000 0.272 98 K C -0.603 176.083 176.600 0.143 0.000 0.973 98 K CA 0.273 56.514 56.287 -0.078 0.000 0.749 98 K CB -2.098 30.451 32.500 0.081 0.000 1.403 98 K HN 0.239 nan 8.250 nan 0.000 0.456 99 I N 1.747 122.383 120.570 0.110 0.000 2.291 99 I HA 0.198 4.346 4.170 -0.037 0.000 0.290 99 I C -1.792 174.533 176.117 0.346 0.000 1.050 99 I CA -2.899 58.535 61.300 0.223 0.000 1.245 99 I CB 0.469 38.680 38.000 0.352 0.000 1.405 99 I HN -0.065 nan 8.210 nan 0.000 0.478 100 P HA 0.105 nan 4.420 nan 0.000 0.269 100 P C 1.269 178.613 177.300 0.072 0.000 1.209 100 P CA -0.184 62.893 63.100 -0.037 0.000 0.776 100 P CB 1.218 32.641 31.700 -0.461 0.000 0.876 101 I N 2.241 122.909 120.570 0.164 0.000 2.335 101 I HA -0.279 3.868 4.170 -0.037 0.000 0.251 101 I C 2.109 178.161 176.117 -0.107 0.000 1.129 101 I CA 1.840 63.137 61.300 -0.005 0.000 1.402 101 I CB -0.310 37.645 38.000 -0.077 0.000 1.069 101 I HN 0.245 nan 8.210 nan 0.000 0.424 102 K N -0.072 120.218 120.400 -0.183 0.000 2.113 102 K HA -0.248 4.049 4.320 -0.037 0.000 0.208 102 K C 1.925 178.201 176.600 -0.540 0.000 1.047 102 K CA 1.898 57.955 56.287 -0.383 0.000 0.928 102 K CB -0.435 31.841 32.500 -0.373 0.000 0.716 102 K HN 0.378 nan 8.250 nan 0.000 0.446 103 Y N 0.360 120.442 120.300 -0.364 0.000 2.293 103 Y HA -0.052 4.481 4.550 -0.028 0.000 0.291 103 Y C 1.840 177.750 175.900 0.015 0.000 1.137 103 Y CA 0.652 58.685 58.100 -0.112 0.000 1.202 103 Y CB -0.513 38.058 38.460 0.184 0.000 0.990 103 Y HN 0.018 nan 8.280 nan 0.000 0.537 104 L N -0.383 120.931 121.223 0.152 0.000 2.156 104 L HA -0.144 4.173 4.340 -0.037 0.000 0.208 104 L C 2.416 179.348 176.870 0.102 0.000 1.095 104 L CA 1.314 56.239 54.840 0.142 0.000 0.770 104 L CB -0.477 41.604 42.059 0.036 0.000 0.914 104 L HN 0.169 nan 8.230 nan 0.000 0.439 105 E N 0.619 120.808 120.200 -0.019 0.000 2.051 105 E HA -0.230 4.098 4.350 -0.037 0.000 0.192 105 E C 2.227 178.903 176.600 0.127 0.000 0.991 105 E CA 1.461 57.861 56.400 -0.000 0.000 0.799 105 E CB -0.029 29.602 29.700 -0.116 0.000 0.748 105 E HN 0.288 nan 8.360 nan 0.000 0.449 106 F N 1.186 121.156 119.950 0.033 0.000 2.065 106 F HA -0.210 4.313 4.527 -0.007 0.000 0.298 106 F C 2.486 178.321 175.800 0.059 0.000 1.112 106 F CA 1.003 58.969 58.000 -0.057 0.000 1.212 106 F CB -0.966 37.840 39.000 -0.323 0.000 0.975 106 F HN 0.137 nan 8.300 nan 0.000 0.476 107 I N -0.856 119.895 120.570 0.302 0.000 2.394 107 I HA -0.278 3.870 4.170 -0.037 0.000 0.251 107 I C 2.300 178.534 176.117 0.195 0.000 1.136 107 I CA 0.962 62.399 61.300 0.228 0.000 1.425 107 I CB -0.239 37.901 38.000 0.234 0.000 1.079 107 I HN 0.037 nan 8.210 nan 0.000 0.425 108 S N 0.757 116.577 115.700 0.200 0.000 2.359 108 S HA -0.230 4.217 4.470 -0.037 0.000 0.224 108 S C 1.549 176.259 174.600 0.184 0.000 1.035 108 S CA 1.786 60.092 58.200 0.178 0.000 1.018 108 S CB -0.396 62.907 63.200 0.173 0.000 0.876 108 S HN 0.514 nan 8.310 nan 0.000 0.448 109 D N 1.552 122.074 120.400 0.204 0.000 2.117 109 D HA -0.003 4.615 4.640 -0.037 0.000 0.197 109 D C 2.147 178.580 176.300 0.222 0.000 0.987 109 D CA 1.208 55.337 54.000 0.215 0.000 0.829 109 D CB -0.532 40.408 40.800 0.234 0.000 0.961 109 D HN 0.378 nan 8.370 nan 0.000 0.460 110 A N 0.655 123.597 122.820 0.203 0.000 1.908 110 A HA -0.160 4.137 4.320 -0.037 0.000 0.218 110 A C 2.375 180.068 177.584 0.182 0.000 1.181 110 A CA 0.972 53.116 52.037 0.179 0.000 0.627 110 A CB -0.734 18.340 19.000 0.123 0.000 0.818 110 A HN 0.210 nan 8.150 nan 0.000 0.445 111 I N -0.042 120.621 120.570 0.155 0.000 2.179 111 I HA -0.243 3.905 4.170 -0.037 0.000 0.242 111 I C 2.191 178.381 176.117 0.123 0.000 1.088 111 I CA 0.916 62.290 61.300 0.124 0.000 1.357 111 I CB -0.273 37.801 38.000 0.123 0.000 1.051 111 I HN 0.256 nan 8.210 nan 0.000 0.409 112 I N 0.358 121.047 120.570 0.197 0.000 2.163 112 I HA -0.332 3.816 4.170 -0.037 0.000 0.243 112 I C 2.637 178.947 176.117 0.321 0.000 1.085 112 I CA 1.958 63.434 61.300 0.293 0.000 1.347 112 I CB -1.632 36.570 38.000 0.337 0.000 1.044 112 I HN 0.367 nan 8.210 nan 0.000 0.408 113 H N 1.106 120.304 119.070 0.214 0.000 2.321 113 H HA -0.107 4.427 4.556 -0.038 0.000 0.300 113 H C 2.177 177.587 175.328 0.138 0.000 1.087 113 H CA 2.037 58.202 56.048 0.195 0.000 1.319 113 H CB -0.198 29.636 29.762 0.119 0.000 1.379 113 H HN 0.018 nan 8.280 nan 0.000 0.501 114 V N 0.696 120.623 119.914 0.022 0.000 2.332 114 V HA -0.263 3.835 4.120 -0.037 0.000 0.248 114 V C 2.712 178.737 176.094 -0.115 0.000 1.055 114 V CA 1.885 64.136 62.300 -0.081 0.000 1.038 114 V CB -0.668 31.156 31.823 0.001 0.000 0.651 114 V HN 0.403 nan 8.190 nan 0.000 0.450 115 L N -1.153 120.006 121.223 -0.106 0.000 2.017 115 L HA -0.177 4.141 4.340 -0.037 0.000 0.208 115 L C 2.682 179.491 176.870 -0.102 0.000 1.073 115 L CA 1.551 56.263 54.840 -0.214 0.000 0.745 115 L CB -0.855 40.671 42.059 -0.888 0.000 0.894 115 L HN 0.389 nan 8.230 nan 0.000 0.432 116 H N -1.243 117.870 119.070 0.073 0.000 2.352 116 H HA -0.164 4.369 4.556 -0.038 0.000 0.299 116 H C 2.611 177.900 175.328 -0.065 0.000 1.097 116 H CA 1.815 57.934 56.048 0.118 0.000 1.311 116 H CB -0.135 29.700 29.762 0.121 0.000 1.377 116 H HN 0.258 nan 8.280 nan 0.000 0.504 117 S N 0.233 115.861 115.700 -0.120 0.000 2.383 117 S HA -0.093 4.355 4.470 -0.037 0.000 0.227 117 S C 1.895 176.372 174.600 -0.205 0.000 1.026 117 S CA 1.133 59.209 58.200 -0.207 0.000 0.981 117 S CB 0.124 63.120 63.200 -0.340 0.000 0.818 117 S HN 0.383 nan 8.310 nan 0.000 0.472 118 K N -0.580 119.635 120.400 -0.307 0.000 2.314 118 K HA 0.097 4.395 4.320 -0.037 0.000 0.198 118 K C 0.086 176.249 176.600 -0.728 0.000 1.045 118 K CA 0.539 56.482 56.287 -0.574 0.000 0.988 118 K CB 0.122 32.127 32.500 -0.825 0.000 0.783 118 K HN 0.483 nan 8.250 nan 0.000 0.484 119 H N 0.570 119.613 119.070 -0.046 0.000 2.624 119 H HA 0.188 4.722 4.556 -0.038 0.000 0.233 119 H C -2.648 172.719 175.328 0.064 0.000 1.376 119 H CA -1.996 54.050 56.048 -0.003 0.000 1.137 119 H CB 0.318 30.064 29.762 -0.026 0.000 1.867 119 H HN 0.049 nan 8.280 nan 0.000 0.547 120 P HA 0.044 nan 4.420 nan 0.000 0.267 120 P C 1.202 178.584 177.300 0.136 0.000 1.209 120 P CA 1.106 64.288 63.100 0.137 0.000 0.763 120 P CB 1.039 32.773 31.700 0.056 0.000 0.816 121 G N 3.084 111.986 108.800 0.170 0.000 2.184 121 G HA2 -0.266 3.672 3.960 -0.037 0.000 0.264 121 G HA3 -0.266 3.672 3.960 -0.037 0.000 0.264 121 G C 0.501 175.478 174.900 0.128 0.000 0.975 121 G CA 0.523 45.697 45.100 0.124 0.000 0.642 121 G HN 0.572 nan 8.290 nan 0.000 0.536 122 D N -1.228 119.275 120.400 0.172 0.000 2.501 122 D HA 0.367 4.984 4.640 -0.037 0.000 0.224 122 D C -0.219 176.204 176.300 0.205 0.000 1.202 122 D CA -0.495 53.596 54.000 0.151 0.000 0.829 122 D CB -0.011 40.870 40.800 0.135 0.000 1.023 122 D HN 0.160 nan 8.370 nan 0.000 0.499 123 F N 0.781 120.743 119.950 0.021 0.000 2.691 123 F HA 0.607 5.110 4.527 -0.040 0.000 0.371 123 F C 0.326 176.130 175.800 0.007 0.000 1.159 123 F CA -1.148 56.811 58.000 -0.068 0.000 1.174 123 F CB 0.402 39.250 39.000 -0.253 0.000 1.419 123 F HN -0.109 nan 8.300 nan 0.000 0.514 124 G N 2.011 110.796 108.800 -0.026 0.000 2.634 124 G HA2 0.389 4.327 3.960 -0.037 0.000 0.255 124 G HA3 0.389 4.327 3.960 -0.037 0.000 0.255 124 G C 0.872 175.652 174.900 -0.199 0.000 1.205 124 G CA -0.095 44.960 45.100 -0.074 0.000 0.884 124 G HN 0.864 nan 8.290 nan 0.000 0.549 125 A N 0.488 123.237 122.820 -0.118 0.000 1.892 125 A HA -0.161 4.137 4.320 -0.037 0.000 0.218 125 A C 2.096 179.600 177.584 -0.133 0.000 1.188 125 A CA 2.479 54.441 52.037 -0.125 0.000 0.631 125 A CB -0.616 18.343 19.000 -0.068 0.000 0.822 125 A HN 0.727 nan 8.150 nan 0.000 0.447 126 D N 0.427 120.772 120.400 -0.091 0.000 2.117 126 D HA -0.040 4.577 4.640 -0.037 0.000 0.197 126 D C 1.840 178.094 176.300 -0.078 0.000 0.987 126 D CA 1.654 55.613 54.000 -0.069 0.000 0.829 126 D CB -0.906 39.871 40.800 -0.037 0.000 0.961 126 D HN 0.417 nan 8.370 nan 0.000 0.460 127 A N 0.437 123.204 122.820 -0.087 0.000 1.877 127 A HA -0.261 4.036 4.320 -0.037 0.000 0.216 127 A C 2.305 179.829 177.584 -0.100 0.000 1.186 127 A CA 2.040 54.066 52.037 -0.018 0.000 0.620 127 A CB -1.016 18.048 19.000 0.106 0.000 0.822 127 A HN 0.364 nan 8.150 nan 0.000 0.443 128 Q N -0.618 118.862 119.800 -0.534 0.000 2.096 128 Q HA -0.132 4.186 4.340 -0.037 0.000 0.204 128 Q C 2.061 177.985 176.000 -0.127 0.000 0.982 128 Q CA 1.741 57.235 55.803 -0.516 0.000 0.850 128 Q CB -0.553 27.818 28.738 -0.611 0.000 0.901 128 Q HN 0.590 nan 8.270 nan 0.000 0.422 129 G N 0.345 109.076 108.800 -0.116 0.000 2.446 129 G HA2 -0.288 3.649 3.960 -0.037 0.000 0.217 129 G HA3 -0.288 3.649 3.960 -0.037 0.000 0.217 129 G C 1.444 176.308 174.900 -0.061 0.000 1.168 129 G CA 1.063 46.123 45.100 -0.068 0.000 0.771 129 G HN 0.516 nan 8.290 nan 0.000 0.551 130 A N 0.194 122.976 122.820 -0.063 0.000 1.858 130 A HA 0.012 4.310 4.320 -0.037 0.000 0.216 130 A C 2.353 179.895 177.584 -0.070 0.000 1.190 130 A CA 2.367 54.347 52.037 -0.096 0.000 0.617 130 A CB -0.438 18.519 19.000 -0.072 0.000 0.827 130 A HN 0.382 nan 8.150 nan 0.000 0.443 131 M N 0.143 119.771 119.600 0.047 0.000 2.108 131 M HA -0.110 4.348 4.480 -0.037 0.000 0.261 131 M C 1.993 178.337 176.300 0.073 0.000 1.066 131 M CA 2.464 57.829 55.300 0.109 0.000 1.107 131 M CB -1.105 31.663 32.600 0.279 0.000 1.356 131 M HN 0.392 nan 8.290 nan 0.000 0.406 132 T N 0.460 115.055 114.554 0.069 0.000 2.674 132 T HA -0.170 4.157 4.350 -0.037 0.000 0.265 132 T C 1.826 176.532 174.700 0.011 0.000 1.039 132 T CA 1.804 63.938 62.100 0.056 0.000 1.150 132 T CB -0.220 68.677 68.868 0.047 0.000 0.864 132 T HN 0.429 nan 8.240 nan 0.000 0.427 133 K N 0.912 121.283 120.400 -0.047 0.000 2.074 133 K HA -0.097 4.201 4.320 -0.037 0.000 0.209 133 K C 2.611 179.148 176.600 -0.104 0.000 1.048 133 K CA 1.344 57.574 56.287 -0.095 0.000 0.926 133 K CB -0.320 32.075 32.500 -0.176 0.000 0.713 133 K HN 0.306 nan 8.250 nan 0.000 0.444 134 A N 1.170 123.906 122.820 -0.141 0.000 1.898 134 A HA -0.126 4.172 4.320 -0.037 0.000 0.216 134 A C 2.106 179.735 177.584 0.075 0.000 1.181 134 A CA 1.224 53.209 52.037 -0.088 0.000 0.620 134 A CB -0.548 18.409 19.000 -0.071 0.000 0.819 134 A HN 0.164 nan 8.150 nan 0.000 0.442 135 L N -0.794 120.470 121.223 0.067 0.000 2.093 135 L HA -0.181 4.136 4.340 -0.037 0.000 0.208 135 L C 2.577 179.555 176.870 0.180 0.000 1.085 135 L CA 1.485 56.404 54.840 0.131 0.000 0.755 135 L CB -0.572 41.552 42.059 0.109 0.000 0.904 135 L HN 0.467 nan 8.230 nan 0.000 0.435 136 E N 0.020 120.280 120.200 0.100 0.000 2.077 136 E HA -0.272 4.056 4.350 -0.037 0.000 0.193 136 E C 2.102 178.748 176.600 0.076 0.000 0.989 136 E CA 1.153 57.595 56.400 0.071 0.000 0.800 136 E CB -0.182 29.537 29.700 0.032 0.000 0.746 136 E HN 0.237 nan 8.360 nan 0.000 0.452 137 L N 0.678 121.961 121.223 0.101 0.000 2.012 137 L HA -0.191 4.127 4.340 -0.037 0.000 0.210 137 L C 2.118 179.102 176.870 0.190 0.000 1.073 137 L CA 1.608 56.535 54.840 0.145 0.000 0.748 137 L CB -0.607 41.569 42.059 0.195 0.000 0.891 137 L HN 0.102 nan 8.230 nan 0.000 0.431 138 F N 0.507 120.483 119.950 0.043 0.000 2.043 138 F HA -0.306 4.219 4.527 -0.003 0.000 0.297 138 F C 2.772 178.508 175.800 -0.106 0.000 1.121 138 F CA 2.328 60.280 58.000 -0.080 0.000 1.199 138 F CB -0.571 38.378 39.000 -0.085 0.000 0.968 138 F HN 0.053 nan 8.300 nan 0.000 0.478 139 R N 0.209 120.621 120.500 -0.147 0.000 2.096 139 R HA -0.278 4.040 4.340 -0.037 0.000 0.240 139 R C 2.213 178.361 176.300 -0.254 0.000 1.139 139 R CA 2.137 58.076 56.100 -0.269 0.000 0.952 139 R CB -0.735 29.528 30.300 -0.061 0.000 0.854 139 R HN 0.436 nan 8.270 nan 0.000 0.436 140 N N 0.059 118.685 118.700 -0.122 0.000 2.120 140 N HA -0.149 4.569 4.740 -0.037 0.000 0.188 140 N C 1.058 176.505 175.510 -0.105 0.000 1.024 140 N CA 1.840 54.836 53.050 -0.090 0.000 0.852 140 N CB -0.088 38.382 38.487 -0.028 0.000 1.003 140 N HN 0.215 nan 8.380 nan 0.000 0.424 141 D N -0.112 120.231 120.400 -0.095 0.000 2.144 141 D HA -0.043 4.575 4.640 -0.037 0.000 0.200 141 D C 1.943 178.134 176.300 -0.180 0.000 0.978 141 D CA 0.596 54.553 54.000 -0.071 0.000 0.833 141 D CB -0.151 40.691 40.800 0.071 0.000 0.961 141 D HN 0.386 nan 8.370 nan 0.000 0.470 142 I N 1.124 121.474 120.570 -0.367 0.000 2.179 142 I HA -0.265 3.883 4.170 -0.037 0.000 0.242 142 I C 2.428 178.288 176.117 -0.429 0.000 1.088 142 I CA 1.038 62.053 61.300 -0.475 0.000 1.357 142 I CB -0.225 37.315 38.000 -0.768 0.000 1.051 142 I HN -0.069 nan 8.210 nan 0.000 0.409 143 A N 0.774 123.368 122.820 -0.377 0.000 1.940 143 A HA -0.188 4.110 4.320 -0.037 0.000 0.219 143 A C 2.551 180.102 177.584 -0.056 0.000 1.176 143 A CA 1.859 53.756 52.037 -0.234 0.000 0.631 143 A CB -0.789 18.115 19.000 -0.160 0.000 0.814 143 A HN 0.450 nan 8.150 nan 0.000 0.446 144 A N -0.020 122.766 122.820 -0.056 0.000 1.883 144 A HA -0.184 4.114 4.320 -0.037 0.000 0.217 144 A C 2.081 179.689 177.584 0.039 0.000 1.186 144 A CA 1.880 53.916 52.037 -0.002 0.000 0.624 144 A CB -0.370 18.625 19.000 -0.008 0.000 0.822 144 A HN 0.388 nan 8.150 nan 0.000 0.444 145 K N -1.070 119.354 120.400 0.040 0.000 2.097 145 K HA -0.118 4.180 4.320 -0.037 0.000 0.206 145 K C 1.811 178.544 176.600 0.221 0.000 1.049 145 K CA 1.222 57.568 56.287 0.099 0.000 0.933 145 K CB -0.679 31.869 32.500 0.080 0.000 0.717 145 K HN 0.596 nan 8.250 nan 0.000 0.442 146 Y N 1.801 122.109 120.300 0.013 0.000 2.181 146 Y HA -0.172 4.356 4.550 -0.038 0.000 0.288 146 Y C 2.543 178.486 175.900 0.072 0.000 1.146 146 Y CA 0.961 59.112 58.100 0.085 0.000 1.164 146 Y CB -0.559 37.977 38.460 0.126 0.000 0.982 146 Y HN 0.093 nan 8.280 nan 0.000 0.515 147 K N 0.529 121.047 120.400 0.197 0.000 2.026 147 K HA -0.244 4.054 4.320 -0.037 0.000 0.208 147 K C 2.174 178.818 176.600 0.073 0.000 1.048 147 K CA 1.707 58.055 56.287 0.102 0.000 0.929 147 K CB -0.229 32.308 32.500 0.060 0.000 0.713 147 K HN 0.366 nan 8.250 nan 0.000 0.439 148 E N 0.590 120.832 120.200 0.071 0.000 2.086 148 E HA -0.231 4.097 4.350 -0.037 0.000 0.200 148 E C 1.772 178.398 176.600 0.042 0.000 1.012 148 E CA 1.634 58.063 56.400 0.048 0.000 0.812 148 E CB -0.108 29.618 29.700 0.044 0.000 0.743 148 E HN 0.396 nan 8.360 nan 0.000 0.453 149 L N -0.537 120.720 121.223 0.056 0.000 2.554 149 L HA 0.138 4.455 4.340 -0.037 0.000 0.226 149 L C 1.483 178.381 176.870 0.046 0.000 1.137 149 L CA 0.370 55.230 54.840 0.034 0.000 0.863 149 L CB -0.075 41.986 42.059 0.003 0.000 0.985 149 L HN 0.420 nan 8.230 nan 0.000 0.451 150 G N 0.696 109.530 108.800 0.057 0.000 2.221 150 G HA2 -0.348 3.589 3.960 -0.037 0.000 0.265 150 G HA3 -0.348 3.589 3.960 -0.037 0.000 0.265 150 G C 0.015 174.938 174.900 0.037 0.000 1.041 150 G CA -0.046 45.075 45.100 0.035 0.000 0.807 150 G HN 0.249 nan 8.290 nan 0.000 0.502 151 F N 1.270 121.154 119.950 -0.109 0.000 2.410 151 F HA 0.600 5.090 4.527 -0.063 0.000 0.348 151 F C 0.727 176.445 175.800 -0.137 0.000 1.106 151 F CA -0.400 57.481 58.000 -0.199 0.000 1.163 151 F CB 0.831 39.566 39.000 -0.442 0.000 1.129 151 F HN 0.500 nan 8.300 nan 0.000 0.516 152 Q N 0.000 119.202 119.800 -0.996 0.000 2.315 152 Q HA 0.000 4.318 4.340 -0.037 0.000 0.214 152 Q CA 0.000 55.377 55.803 -0.711 0.000 1.022 152 Q CB 0.000 28.300 28.738 -0.729 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481