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 2frf_1_A 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 3.928 3.960 -0.054 0.000 0.244 1 G C 0.000 174.861 174.900 -0.065 0.000 0.946 1 G CA 0.000 45.050 45.100 -0.083 0.000 0.502 2 L N 1.915 123.053 121.223 -0.141 0.000 2.343 2 L HA 0.713 5.021 4.340 -0.054 0.000 0.275 2 L C 1.323 178.095 176.870 -0.163 0.000 1.056 2 L CA -0.446 54.167 54.840 -0.379 0.000 0.804 2 L CB 1.701 43.055 42.059 -1.175 0.000 1.203 2 L HN 0.643 nan 8.230 nan 0.000 0.440 3 S N -0.202 115.418 115.700 -0.133 0.000 2.624 3 S HA 0.142 4.579 4.470 -0.054 0.000 0.263 3 S C 0.636 175.292 174.600 0.093 0.000 1.287 3 S CA -0.577 57.624 58.200 0.002 0.000 0.990 3 S CB 0.610 63.801 63.200 -0.016 0.000 0.950 3 S HN 0.611 nan 8.310 nan 0.000 0.561 4 D N 1.688 122.177 120.400 0.149 0.000 2.123 4 D HA -0.052 4.556 4.640 -0.054 0.000 0.196 4 D C 2.101 178.489 176.300 0.147 0.000 0.992 4 D CA 1.734 55.850 54.000 0.194 0.000 0.833 4 D CB -1.074 39.800 40.800 0.124 0.000 0.954 4 D HN 0.784 nan 8.370 nan 0.000 0.455 5 G N 0.850 109.695 108.800 0.074 0.000 2.418 5 G HA2 -0.269 3.659 3.960 -0.054 0.000 0.217 5 G HA3 -0.269 3.659 3.960 -0.054 0.000 0.217 5 G C 1.570 176.488 174.900 0.030 0.000 1.158 5 G CA 0.609 45.737 45.100 0.047 0.000 0.771 5 G HN 0.298 nan 8.290 nan 0.000 0.545 6 E N -0.423 119.760 120.200 -0.027 0.000 2.072 6 E HA -0.126 4.192 4.350 -0.054 0.000 0.191 6 E C 2.207 178.754 176.600 -0.089 0.000 0.985 6 E CA 0.774 57.105 56.400 -0.115 0.000 0.801 6 E CB -0.214 29.338 29.700 -0.247 0.000 0.750 6 E HN 0.708 nan 8.360 nan 0.000 0.452 7 W N 1.480 122.786 121.300 0.010 0.000 2.342 7 W HA -0.200 4.424 4.660 -0.059 0.000 0.297 7 W C 2.593 179.120 176.519 0.014 0.000 1.213 7 W CA 0.909 58.258 57.345 0.008 0.000 1.251 7 W CB -0.057 29.405 29.460 0.004 0.000 1.136 7 W HN 0.175 nan 8.180 nan 0.000 0.526 8 Q N 0.451 120.398 119.800 0.244 0.000 2.084 8 Q HA -0.311 3.997 4.340 -0.054 0.000 0.202 8 Q C 2.216 178.290 176.000 0.123 0.000 0.978 8 Q CA 1.930 57.825 55.803 0.154 0.000 0.844 8 Q CB -0.230 28.572 28.738 0.106 0.000 0.898 8 Q HN 0.282 nan 8.270 nan 0.000 0.426 9 Q N -0.534 119.324 119.800 0.096 0.000 2.084 9 Q HA -0.135 4.172 4.340 -0.054 0.000 0.202 9 Q C 1.969 178.037 176.000 0.114 0.000 0.978 9 Q CA 1.765 57.616 55.803 0.080 0.000 0.844 9 Q CB -0.016 28.746 28.738 0.041 0.000 0.898 9 Q HN 0.289 nan 8.270 nan 0.000 0.426 10 V N 0.484 120.474 119.914 0.127 0.000 2.287 10 V HA -0.289 3.798 4.120 -0.054 0.000 0.248 10 V C 2.152 178.370 176.094 0.206 0.000 1.053 10 V CA 1.855 64.254 62.300 0.165 0.000 1.027 10 V CB -0.526 31.411 31.823 0.190 0.000 0.646 10 V HN 0.427 nan 8.190 nan 0.000 0.447 11 L N -0.043 121.302 121.223 0.203 0.000 2.313 11 L HA -0.074 4.234 4.340 -0.054 0.000 0.214 11 L C 2.412 179.383 176.870 0.167 0.000 1.119 11 L CA 1.090 56.044 54.840 0.190 0.000 0.809 11 L CB -0.689 41.453 42.059 0.138 0.000 0.933 11 L HN 0.462 nan 8.230 nan 0.000 0.449 12 N N 0.558 119.332 118.700 0.124 0.000 2.106 12 N HA -0.146 4.561 4.740 -0.054 0.000 0.188 12 N C 1.841 177.380 175.510 0.048 0.000 1.029 12 N CA 1.327 54.422 53.050 0.076 0.000 0.848 12 N CB 0.213 38.736 38.487 0.062 0.000 1.007 12 N HN 0.070 nan 8.380 nan 0.000 0.423 13 V N 0.847 120.806 119.914 0.075 0.000 2.332 13 V HA -0.221 3.867 4.120 -0.054 0.000 0.248 13 V C 2.126 178.192 176.094 -0.045 0.000 1.055 13 V CA 1.506 63.808 62.300 0.003 0.000 1.038 13 V CB -0.781 31.093 31.823 0.085 0.000 0.651 13 V HN 0.532 nan 8.190 nan 0.000 0.450 14 W N 1.088 122.319 121.300 -0.115 0.000 2.374 14 W HA -0.145 4.484 4.660 -0.052 0.000 0.288 14 W C 2.167 178.589 176.519 -0.161 0.000 1.218 14 W CA 1.352 58.614 57.345 -0.139 0.000 1.245 14 W CB -0.355 29.060 29.460 -0.075 0.000 1.126 14 W HN 0.400 nan 8.180 nan 0.000 0.545 15 G N 1.002 109.761 108.800 -0.067 0.000 2.475 15 G HA2 -0.327 3.601 3.960 -0.054 0.000 0.220 15 G HA3 -0.327 3.601 3.960 -0.054 0.000 0.220 15 G C 1.553 176.286 174.900 -0.278 0.000 1.125 15 G CA 1.121 46.135 45.100 -0.142 0.000 0.755 15 G HN 0.265 nan 8.290 nan 0.000 0.565 16 K N -0.143 120.037 120.400 -0.365 0.000 2.026 16 K HA -0.035 4.253 4.320 -0.054 0.000 0.208 16 K C 2.581 178.799 176.600 -0.636 0.000 1.048 16 K CA 1.229 57.241 56.287 -0.458 0.000 0.929 16 K CB -0.354 31.703 32.500 -0.738 0.000 0.713 16 K HN 0.222 nan 8.250 nan 0.000 0.439 17 V N 1.953 121.272 119.914 -0.993 0.000 2.343 17 V HA -0.229 3.858 4.120 -0.054 0.000 0.247 17 V C 1.931 177.502 176.094 -0.871 0.000 1.051 17 V CA 1.776 63.238 62.300 -1.398 0.000 1.036 17 V CB -0.452 30.312 31.823 -1.764 0.000 0.654 17 V HN 0.333 nan 8.190 nan 0.000 0.451 18 E N 0.186 119.965 120.200 -0.703 0.000 2.268 18 E HA -0.128 4.190 4.350 -0.054 0.000 0.195 18 E C 2.213 178.691 176.600 -0.204 0.000 0.995 18 E CA 1.017 57.197 56.400 -0.367 0.000 0.836 18 E CB -0.222 29.343 29.700 -0.225 0.000 0.763 18 E HN 0.624 nan 8.360 nan 0.000 0.491 19 A N 1.167 123.871 122.820 -0.194 0.000 2.066 19 A HA -0.113 4.175 4.320 -0.054 0.000 0.218 19 A C 0.959 178.521 177.584 -0.036 0.000 1.157 19 A CA 1.012 52.999 52.037 -0.083 0.000 0.670 19 A CB 0.325 19.296 19.000 -0.049 0.000 0.804 19 A HN 0.096 nan 8.150 nan 0.000 0.453 20 D N -1.763 118.620 120.400 -0.028 0.000 2.823 20 D HA 0.205 4.813 4.640 -0.054 0.000 0.255 20 D C 0.297 176.643 176.300 0.077 0.000 1.257 20 D CA -0.464 53.569 54.000 0.055 0.000 0.803 20 D CB -0.305 40.563 40.800 0.113 0.000 1.384 20 D HN 0.037 nan 8.370 nan 0.000 0.541 21 I N 1.650 122.197 120.570 -0.039 0.000 2.226 21 I HA -0.079 4.058 4.170 -0.054 0.000 0.245 21 I C 2.045 178.159 176.117 -0.005 0.000 1.100 21 I CA 1.787 63.044 61.300 -0.072 0.000 1.374 21 I CB 0.234 38.190 38.000 -0.074 0.000 1.057 21 I HN 0.362 nan 8.210 nan 0.000 0.413 22 A N 0.063 122.885 122.820 0.004 0.000 1.898 22 A HA -0.045 4.243 4.320 -0.054 0.000 0.216 22 A C 2.388 179.966 177.584 -0.010 0.000 1.181 22 A CA 1.529 53.568 52.037 0.003 0.000 0.620 22 A CB -1.634 17.369 19.000 0.005 0.000 0.819 22 A HN 0.495 nan 8.150 nan 0.000 0.442 23 G N -1.064 107.728 108.800 -0.013 0.000 2.421 23 G HA2 -0.224 3.704 3.960 -0.054 0.000 0.216 23 G HA3 -0.224 3.704 3.960 -0.054 0.000 0.216 23 G C 1.387 176.214 174.900 -0.120 0.000 1.171 23 G CA 1.303 46.358 45.100 -0.076 0.000 0.775 23 G HN 0.670 nan 8.290 nan 0.000 0.543 24 H N 0.203 119.206 119.070 -0.112 0.000 2.353 24 H HA 0.018 4.542 4.556 -0.055 0.000 0.300 24 H C 2.839 178.103 175.328 -0.108 0.000 1.090 24 H CA 1.461 57.434 56.048 -0.126 0.000 1.327 24 H CB -0.402 29.250 29.762 -0.183 0.000 1.383 24 H HN 0.360 nan 8.280 nan 0.000 0.508 25 G N -0.025 108.791 108.800 0.026 0.000 2.421 25 G HA2 -0.333 3.595 3.960 -0.054 0.000 0.216 25 G HA3 -0.333 3.595 3.960 -0.054 0.000 0.216 25 G C 1.576 176.440 174.900 -0.061 0.000 1.171 25 G CA 0.851 45.943 45.100 -0.013 0.000 0.775 25 G HN 0.445 nan 8.290 nan 0.000 0.543 26 Q N 0.164 119.923 119.800 -0.069 0.000 2.061 26 Q HA -0.159 4.149 4.340 -0.054 0.000 0.204 26 Q C 2.395 178.317 176.000 -0.132 0.000 0.984 26 Q CA 1.779 57.518 55.803 -0.105 0.000 0.846 26 Q CB -0.215 28.473 28.738 -0.084 0.000 0.902 26 Q HN 0.636 nan 8.270 nan 0.000 0.421 27 E N -0.458 119.673 120.200 -0.114 0.000 2.106 27 E HA -0.146 4.171 4.350 -0.054 0.000 0.192 27 E C 2.125 178.670 176.600 -0.091 0.000 0.984 27 E CA 1.206 57.542 56.400 -0.106 0.000 0.806 27 E CB 0.111 29.738 29.700 -0.123 0.000 0.750 27 E HN 0.218 nan 8.360 nan 0.000 0.458 28 V N 1.588 121.454 119.914 -0.080 0.000 2.295 28 V HA -0.261 3.826 4.120 -0.054 0.000 0.246 28 V C 2.309 178.295 176.094 -0.180 0.000 1.049 28 V CA 1.503 63.763 62.300 -0.066 0.000 1.024 28 V CB -0.389 31.423 31.823 -0.019 0.000 0.648 28 V HN 0.271 nan 8.190 nan 0.000 0.447 29 L N -0.863 120.183 121.223 -0.294 0.000 2.093 29 L HA -0.150 4.158 4.340 -0.054 0.000 0.208 29 L C 2.344 178.759 176.870 -0.758 0.000 1.085 29 L CA 1.538 55.978 54.840 -0.666 0.000 0.755 29 L CB -0.454 41.185 42.059 -0.700 0.000 0.904 29 L HN 0.274 nan 8.230 nan 0.000 0.435 30 I N -0.396 119.949 120.570 -0.375 0.000 2.226 30 I HA -0.286 3.852 4.170 -0.054 0.000 0.245 30 I C 2.803 178.832 176.117 -0.147 0.000 1.100 30 I CA 0.896 62.077 61.300 -0.200 0.000 1.374 30 I CB -0.226 37.703 38.000 -0.118 0.000 1.057 30 I HN 0.224 nan 8.210 nan 0.000 0.413 31 R N 1.412 121.831 120.500 -0.135 0.000 2.083 31 R HA -0.207 4.101 4.340 -0.054 0.000 0.237 31 R C 2.146 178.392 176.300 -0.091 0.000 1.137 31 R CA 1.700 57.741 56.100 -0.098 0.000 0.951 31 R CB -0.866 29.413 30.300 -0.035 0.000 0.851 31 R HN 0.260 nan 8.270 nan 0.000 0.434 32 L N -0.418 120.732 121.223 -0.121 0.000 2.017 32 L HA -0.064 4.244 4.340 -0.054 0.000 0.208 32 L C 1.838 178.755 176.870 0.079 0.000 1.073 32 L CA 1.805 56.632 54.840 -0.021 0.000 0.745 32 L CB -0.612 41.355 42.059 -0.152 0.000 0.894 32 L HN 0.149 nan 8.230 nan 0.000 0.432 33 F N -0.237 119.694 119.950 -0.031 0.000 2.206 33 F HA -0.084 4.409 4.527 -0.056 0.000 0.298 33 F C 2.695 178.441 175.800 -0.090 0.000 1.090 33 F CA 1.343 59.307 58.000 -0.059 0.000 1.323 33 F CB -1.871 37.059 39.000 -0.116 0.000 1.028 33 F HN 0.324 nan 8.300 nan 0.000 0.492 34 T N -2.939 111.655 114.554 0.066 0.000 2.896 34 T HA 0.058 4.375 4.350 -0.054 0.000 0.263 34 T C 2.348 176.960 174.700 -0.146 0.000 1.050 34 T CA 1.064 63.141 62.100 -0.039 0.000 1.140 34 T CB -0.988 67.846 68.868 -0.058 0.000 0.877 34 T HN 0.225 nan 8.240 nan 0.000 0.457 35 G N 0.517 109.173 108.800 -0.240 0.000 2.448 35 G HA2 -0.014 3.914 3.960 -0.054 0.000 0.218 35 G HA3 -0.014 3.914 3.960 -0.054 0.000 0.218 35 G C 0.634 175.001 174.900 -0.889 0.000 1.135 35 G CA 0.174 44.937 45.100 -0.561 0.000 0.784 35 G HN 0.689 nan 8.290 nan 0.000 0.543 36 H N -0.485 118.465 119.070 -0.200 0.000 2.538 36 H HA 0.203 4.732 4.556 -0.046 0.000 0.239 36 H C -2.100 173.177 175.328 -0.085 0.000 1.401 36 H CA -1.322 54.579 56.048 -0.245 0.000 1.499 36 H CB 1.796 31.260 29.762 -0.497 0.000 1.624 36 H HN 0.103 nan 8.280 nan 0.000 0.524 37 P HA -0.202 nan 4.420 nan 0.000 0.221 37 P C 1.819 179.144 177.300 0.041 0.000 1.145 37 P CA 1.109 64.222 63.100 0.022 0.000 0.795 37 P CB 0.410 32.105 31.700 -0.008 0.000 0.775 38 E N 0.017 120.250 120.200 0.056 0.000 2.209 38 E HA -0.201 4.116 4.350 -0.054 0.000 0.196 38 E C 1.449 178.096 176.600 0.079 0.000 0.993 38 E CA 2.159 58.614 56.400 0.091 0.000 0.819 38 E CB -1.679 28.117 29.700 0.160 0.000 0.745 38 E HN 0.327 nan 8.360 nan 0.000 0.477 39 T N -0.317 114.236 114.554 -0.002 0.000 2.867 39 T HA -0.107 4.210 4.350 -0.054 0.000 0.268 39 T C 2.042 176.938 174.700 0.327 0.000 1.057 39 T CA 0.955 63.115 62.100 0.100 0.000 1.136 39 T CB -0.457 68.518 68.868 0.178 0.000 0.874 39 T HN 0.118 nan 8.240 nan 0.000 0.466 40 L N 1.425 122.704 121.223 0.095 0.000 2.079 40 L HA -0.033 4.274 4.340 -0.054 0.000 0.210 40 L C 2.403 179.301 176.870 0.047 0.000 1.081 40 L CA 1.746 56.448 54.840 -0.229 0.000 0.752 40 L CB -0.636 41.183 42.059 -0.399 0.000 0.896 40 L HN 0.144 nan 8.230 nan 0.000 0.433 41 E N -0.318 119.938 120.200 0.093 0.000 2.338 41 E HA -0.143 4.174 4.350 -0.054 0.000 0.197 41 E C 1.854 178.527 176.600 0.122 0.000 1.007 41 E CA 0.469 56.928 56.400 0.100 0.000 0.849 41 E CB -0.157 29.603 29.700 0.100 0.000 0.774 41 E HN 0.467 nan 8.360 nan 0.000 0.506 42 K N -0.117 120.385 120.400 0.170 0.000 2.432 42 K HA 0.028 4.316 4.320 -0.054 0.000 0.196 42 K C 0.171 176.678 176.600 -0.154 0.000 1.038 42 K CA 0.189 56.499 56.287 0.038 0.000 0.986 42 K CB -0.020 32.516 32.500 0.061 0.000 0.782 42 K HN 0.078 nan 8.250 nan 0.000 0.485 43 F N 1.633 121.589 119.950 0.009 0.000 2.293 43 F HA 0.159 4.654 4.527 -0.053 0.000 0.370 43 F C 1.052 176.783 175.800 -0.116 0.000 1.090 43 F CA -0.739 57.214 58.000 -0.077 0.000 1.133 43 F CB 1.088 40.090 39.000 0.002 0.000 1.360 43 F HN -0.148 nan 8.300 nan 0.000 0.489 44 D N 1.824 122.229 120.400 0.009 0.000 2.158 44 D HA -0.212 4.396 4.640 -0.054 0.000 0.197 44 D C 2.036 178.321 176.300 -0.024 0.000 0.995 44 D CA 1.423 55.419 54.000 -0.005 0.000 0.846 44 D CB 0.105 40.889 40.800 -0.027 0.000 0.941 44 D HN 0.569 nan 8.370 nan 0.000 0.456 45 K N -0.427 119.887 120.400 -0.145 0.000 2.486 45 K HA -0.032 4.256 4.320 -0.054 0.000 0.194 45 K C 0.839 177.297 176.600 -0.236 0.000 1.033 45 K CA 0.645 56.776 56.287 -0.261 0.000 1.004 45 K CB 0.007 32.222 32.500 -0.475 0.000 0.798 45 K HN 0.049 nan 8.250 nan 0.000 0.495 46 F N 1.917 121.904 119.950 0.062 0.000 2.706 46 F HA 0.243 4.737 4.527 -0.056 0.000 0.313 46 F C 1.514 177.141 175.800 -0.289 0.000 1.096 46 F CA -0.808 57.079 58.000 -0.188 0.000 1.219 46 F CB 0.513 39.264 39.000 -0.414 0.000 1.051 46 F HN -0.010 nan 8.300 nan 0.000 0.568 47 K N 0.733 121.158 120.400 0.042 0.000 2.280 47 K HA -0.228 4.060 4.320 -0.054 0.000 0.202 47 K C 1.382 177.978 176.600 -0.007 0.000 1.047 47 K CA 2.221 58.507 56.287 -0.001 0.000 0.942 47 K CB -0.991 31.534 32.500 0.041 0.000 0.739 47 K HN 0.496 nan 8.250 nan 0.000 0.457 48 H N 0.261 119.340 119.070 0.015 0.000 2.529 48 H HA 0.165 4.689 4.556 -0.054 0.000 0.277 48 H C 0.449 175.785 175.328 0.013 0.000 0.999 48 H CA -0.013 56.044 56.048 0.014 0.000 1.256 48 H CB -0.226 29.548 29.762 0.021 0.000 1.402 48 H HN 0.025 nan 8.280 nan 0.000 0.566 49 L N 2.253 123.161 121.223 -0.525 0.000 2.462 49 L HA 0.096 4.403 4.340 -0.054 0.000 0.283 49 L C 0.623 177.393 176.870 -0.167 0.000 1.166 49 L CA -0.212 54.414 54.840 -0.357 0.000 0.964 49 L CB 0.505 42.334 42.059 -0.384 0.000 1.294 49 L HN 0.277 nan 8.230 nan 0.000 0.449 50 K N 0.855 121.205 120.400 -0.084 0.000 2.400 50 K HA 0.095 4.383 4.320 -0.054 0.000 0.194 50 K C 0.795 177.370 176.600 -0.042 0.000 1.033 50 K CA 0.285 56.542 56.287 -0.049 0.000 1.021 50 K CB 0.313 32.803 32.500 -0.016 0.000 0.808 50 K HN 0.648 nan 8.250 nan 0.000 0.505 51 T N -3.497 111.031 114.554 -0.044 0.000 2.896 51 T HA 0.259 4.576 4.350 -0.054 0.000 0.297 51 T C 0.906 175.583 174.700 -0.039 0.000 1.108 51 T CA -0.842 61.237 62.100 -0.034 0.000 1.004 51 T CB 2.553 71.408 68.868 -0.021 0.000 1.159 51 T HN 0.007 nan 8.240 nan 0.000 0.499 52 E N 0.683 120.863 120.200 -0.033 0.000 2.110 52 E HA -0.116 4.202 4.350 -0.054 0.000 0.193 52 E C 2.218 178.800 176.600 -0.031 0.000 0.988 52 E CA 1.334 57.715 56.400 -0.033 0.000 0.804 52 E CB -0.463 29.217 29.700 -0.032 0.000 0.745 52 E HN 0.777 nan 8.360 nan 0.000 0.458 53 A N 1.114 123.919 122.820 -0.025 0.000 1.883 53 A HA -0.264 4.024 4.320 -0.054 0.000 0.217 53 A C 1.927 179.502 177.584 -0.015 0.000 1.186 53 A CA 1.865 53.891 52.037 -0.019 0.000 0.624 53 A CB -0.566 18.427 19.000 -0.012 0.000 0.822 53 A HN 0.341 nan 8.150 nan 0.000 0.444 54 E N -0.703 119.489 120.200 -0.015 0.000 2.077 54 E HA -0.176 4.142 4.350 -0.054 0.000 0.193 54 E C 2.120 178.707 176.600 -0.023 0.000 0.989 54 E CA 1.456 57.853 56.400 -0.005 0.000 0.800 54 E CB -0.280 29.417 29.700 -0.006 0.000 0.746 54 E HN 0.673 nan 8.360 nan 0.000 0.452 55 M N 0.460 120.029 119.600 -0.052 0.000 2.080 55 M HA -0.196 4.252 4.480 -0.054 0.000 0.260 55 M C 2.329 178.594 176.300 -0.059 0.000 1.068 55 M CA 1.345 56.602 55.300 -0.072 0.000 1.109 55 M CB -0.164 32.402 32.600 -0.057 0.000 1.342 55 M HN -0.133 nan 8.290 nan 0.000 0.405 56 K N 0.626 121.000 120.400 -0.044 0.000 2.147 56 K HA -0.025 4.262 4.320 -0.054 0.000 0.205 56 K C 1.610 178.196 176.600 -0.023 0.000 1.049 56 K CA 1.488 57.751 56.287 -0.040 0.000 0.936 56 K CB -0.215 32.263 32.500 -0.037 0.000 0.722 56 K HN 0.307 nan 8.250 nan 0.000 0.446 57 A N -0.441 122.375 122.820 -0.007 0.000 2.251 57 A HA 0.107 4.394 4.320 -0.054 0.000 0.209 57 A C 0.738 178.342 177.584 0.032 0.000 1.187 57 A CA 0.204 52.248 52.037 0.011 0.000 0.823 57 A CB -0.138 18.872 19.000 0.017 0.000 0.846 57 A HN 0.199 nan 8.150 nan 0.000 0.486 58 S N 0.655 116.375 115.700 0.033 0.000 2.422 58 S HA 0.167 4.605 4.470 -0.054 0.000 0.283 58 S C 0.834 175.479 174.600 0.074 0.000 1.163 58 S CA -0.476 57.772 58.200 0.079 0.000 1.054 58 S CB 0.193 63.445 63.200 0.087 0.000 0.967 58 S HN 0.410 nan 8.310 nan 0.000 0.499 59 E N 3.769 124.022 120.200 0.089 0.000 2.208 59 E HA -0.108 4.209 4.350 -0.054 0.000 0.193 59 E C 1.180 177.855 176.600 0.125 0.000 0.988 59 E CA 0.866 57.315 56.400 0.082 0.000 0.828 59 E CB -0.150 29.590 29.700 0.067 0.000 0.763 59 E HN 0.821 nan 8.360 nan 0.000 0.478 60 D N 0.633 121.146 120.400 0.187 0.000 2.183 60 D HA -0.086 4.521 4.640 -0.054 0.000 0.203 60 D C 2.057 178.596 176.300 0.399 0.000 0.969 60 D CA 0.327 54.494 54.000 0.278 0.000 0.842 60 D CB 0.027 41.009 40.800 0.302 0.000 0.957 60 D HN 0.084 nan 8.370 nan 0.000 0.484 61 L N 0.282 121.669 121.223 0.273 0.000 2.046 61 L HA -0.140 4.167 4.340 -0.054 0.000 0.208 61 L C 2.259 179.144 176.870 0.024 0.000 1.077 61 L CA 1.379 56.178 54.840 -0.069 0.000 0.747 61 L CB -0.280 41.543 42.059 -0.393 0.000 0.896 61 L HN -0.040 nan 8.230 nan 0.000 0.432 62 K N 0.149 120.574 120.400 0.041 0.000 2.057 62 K HA -0.280 4.008 4.320 -0.054 0.000 0.207 62 K C 2.271 178.917 176.600 0.077 0.000 1.049 62 K CA 1.788 58.094 56.287 0.033 0.000 0.931 62 K CB -0.113 32.401 32.500 0.023 0.000 0.714 62 K HN 0.251 nan 8.250 nan 0.000 0.440 63 K N -0.224 120.253 120.400 0.128 0.000 2.032 63 K HA -0.266 4.021 4.320 -0.054 0.000 0.209 63 K C 2.182 178.891 176.600 0.181 0.000 1.048 63 K CA 2.084 58.458 56.287 0.145 0.000 0.927 63 K CB -0.288 32.312 32.500 0.165 0.000 0.712 63 K HN 0.271 nan 8.250 nan 0.000 0.441 64 H N -0.518 118.669 119.070 0.195 0.000 2.387 64 H HA -0.007 4.516 4.556 -0.056 0.000 0.299 64 H C 1.829 177.248 175.328 0.152 0.000 1.090 64 H CA 1.969 58.156 56.048 0.232 0.000 1.332 64 H CB -0.473 29.541 29.762 0.421 0.000 1.386 64 H HN 0.406 nan 8.280 nan 0.000 0.516 65 G N -1.147 107.698 108.800 0.075 0.000 2.440 65 G HA2 -0.294 3.634 3.960 -0.054 0.000 0.218 65 G HA3 -0.294 3.634 3.960 -0.054 0.000 0.218 65 G C 1.767 176.657 174.900 -0.017 0.000 1.154 65 G CA 1.369 46.465 45.100 -0.007 0.000 0.767 65 G HN 0.450 nan 8.290 nan 0.000 0.552 66 T N 0.715 115.272 114.554 0.005 0.000 2.746 66 T HA -0.106 4.211 4.350 -0.054 0.000 0.267 66 T C 2.552 177.254 174.700 0.003 0.000 1.039 66 T CA 1.217 63.325 62.100 0.012 0.000 1.142 66 T CB -0.282 68.603 68.868 0.029 0.000 0.866 66 T HN 0.065 nan 8.240 nan 0.000 0.444 67 V N 1.234 121.129 119.914 -0.032 0.000 2.295 67 V HA -0.158 3.930 4.120 -0.054 0.000 0.246 67 V C 2.655 178.715 176.094 -0.058 0.000 1.049 67 V CA 1.409 63.682 62.300 -0.045 0.000 1.024 67 V CB -0.686 31.096 31.823 -0.068 0.000 0.648 67 V HN 0.316 nan 8.190 nan 0.000 0.447 68 V N -0.370 119.463 119.914 -0.135 0.000 2.307 68 V HA -0.228 3.860 4.120 -0.054 0.000 0.245 68 V C 2.244 178.358 176.094 0.033 0.000 1.045 68 V CA 1.919 64.192 62.300 -0.045 0.000 1.024 68 V CB -0.492 31.311 31.823 -0.033 0.000 0.651 68 V HN 0.434 nan 8.190 nan 0.000 0.449 69 L N -0.482 120.781 121.223 0.066 0.000 2.217 69 L HA -0.107 4.201 4.340 -0.054 0.000 0.211 69 L C 2.572 179.595 176.870 0.255 0.000 1.107 69 L CA 1.443 56.398 54.840 0.192 0.000 0.783 69 L CB -0.884 41.260 42.059 0.142 0.000 0.919 69 L HN 0.376 nan 8.230 nan 0.000 0.442 70 T N 0.155 114.793 114.554 0.140 0.000 2.746 70 T HA -0.143 4.175 4.350 -0.054 0.000 0.267 70 T C 2.060 176.807 174.700 0.077 0.000 1.039 70 T CA 1.328 63.505 62.100 0.129 0.000 1.142 70 T CB -0.120 68.794 68.868 0.078 0.000 0.866 70 T HN 0.437 nan 8.240 nan 0.000 0.444 71 A N 1.388 124.235 122.820 0.045 0.000 1.877 71 A HA -0.024 4.264 4.320 -0.054 0.000 0.216 71 A C 2.240 179.789 177.584 -0.059 0.000 1.186 71 A CA 1.343 53.389 52.037 0.014 0.000 0.620 71 A CB -0.877 18.147 19.000 0.040 0.000 0.822 71 A HN 0.401 nan 8.150 nan 0.000 0.443 72 L N 0.213 121.373 121.223 -0.105 0.000 2.046 72 L HA -0.033 4.274 4.340 -0.054 0.000 0.208 72 L C 2.383 178.962 176.870 -0.486 0.000 1.077 72 L CA 2.332 56.980 54.840 -0.320 0.000 0.747 72 L CB -1.103 40.761 42.059 -0.326 0.000 0.896 72 L HN 0.309 nan 8.230 nan 0.000 0.432 73 G N -1.148 107.416 108.800 -0.394 0.000 2.418 73 G HA2 -0.211 3.717 3.960 -0.054 0.000 0.217 73 G HA3 -0.211 3.717 3.960 -0.054 0.000 0.217 73 G C 1.524 176.201 174.900 -0.371 0.000 1.158 73 G CA 0.578 45.285 45.100 -0.655 0.000 0.771 73 G HN 0.594 nan 8.290 nan 0.000 0.545 74 G N 0.973 109.677 108.800 -0.160 0.000 2.418 74 G HA2 -0.161 3.767 3.960 -0.054 0.000 0.217 74 G HA3 -0.161 3.767 3.960 -0.054 0.000 0.217 74 G C 1.772 176.600 174.900 -0.120 0.000 1.158 74 G CA 0.800 45.839 45.100 -0.100 0.000 0.771 74 G HN 0.444 nan 8.290 nan 0.000 0.545 75 I N 0.332 120.821 120.570 -0.136 0.000 2.179 75 I HA -0.125 4.012 4.170 -0.054 0.000 0.242 75 I C 2.696 178.755 176.117 -0.097 0.000 1.088 75 I CA 0.697 61.952 61.300 -0.075 0.000 1.357 75 I CB -0.188 37.765 38.000 -0.078 0.000 1.051 75 I HN 0.121 nan 8.210 nan 0.000 0.409 76 L N 0.383 121.454 121.223 -0.252 0.000 2.083 76 L HA -0.214 4.093 4.340 -0.054 0.000 0.209 76 L C 2.315 179.034 176.870 -0.252 0.000 1.083 76 L CA 1.439 56.148 54.840 -0.218 0.000 0.752 76 L CB -0.544 41.250 42.059 -0.440 0.000 0.899 76 L HN 0.181 nan 8.230 nan 0.000 0.433 77 K N -0.262 119.983 120.400 -0.258 0.000 2.442 77 K HA -0.083 4.205 4.320 -0.054 0.000 0.198 77 K C 1.682 178.143 176.600 -0.232 0.000 1.042 77 K CA 0.467 56.627 56.287 -0.212 0.000 0.958 77 K CB 0.120 32.534 32.500 -0.144 0.000 0.766 77 K HN 0.122 nan 8.250 nan 0.000 0.474 78 K N 0.857 121.125 120.400 -0.221 0.000 2.432 78 K HA 0.007 4.294 4.320 -0.054 0.000 0.196 78 K C -0.000 176.373 176.600 -0.379 0.000 1.038 78 K CA 0.353 56.522 56.287 -0.198 0.000 0.986 78 K CB 0.134 32.598 32.500 -0.060 0.000 0.782 78 K HN 0.086 nan 8.250 nan 0.000 0.485 79 K N 0.019 119.933 120.400 -0.809 0.000 3.148 79 K HA -0.247 4.041 4.320 -0.054 0.000 0.267 79 K C 0.659 176.606 176.600 -1.089 0.000 0.996 79 K CA 0.299 55.477 56.287 -1.849 0.000 0.737 79 K CB -1.956 29.614 32.500 -1.550 0.000 1.308 79 K HN 0.520 nan 8.250 nan 0.000 0.470 80 G N -0.322 108.111 108.800 -0.613 0.000 2.241 80 G HA2 -0.319 3.609 3.960 -0.054 0.000 0.244 80 G HA3 -0.319 3.609 3.960 -0.054 0.000 0.244 80 G C -0.063 174.319 174.900 -0.863 0.000 0.998 80 G CA 0.458 45.230 45.100 -0.548 0.000 0.621 80 G HN 0.603 nan 8.290 nan 0.000 0.519 81 H N 1.096 119.915 119.070 -0.419 0.000 2.640 81 H HA 0.462 4.988 4.556 -0.050 0.000 0.220 81 H C 1.294 176.534 175.328 -0.146 0.000 1.852 81 H CA 0.489 56.381 56.048 -0.259 0.000 1.275 81 H CB -0.506 29.146 29.762 -0.183 0.000 1.675 81 H HN 0.788 nan 8.280 nan 0.000 0.523 82 H N -0.910 118.171 119.070 0.017 0.000 2.662 82 H HA 0.127 4.650 4.556 -0.055 0.000 0.268 82 H C 1.241 176.582 175.328 0.022 0.000 1.152 82 H CA -0.031 56.026 56.048 0.014 0.000 1.072 82 H CB 0.599 30.371 29.762 0.016 0.000 1.660 82 H HN 0.350 nan 8.280 nan 0.000 0.584 83 E N 2.683 123.019 120.200 0.228 0.000 2.070 83 E HA -0.190 4.127 4.350 -0.054 0.000 0.197 83 E C 2.296 178.955 176.600 0.098 0.000 1.004 83 E CA 2.148 58.642 56.400 0.157 0.000 0.805 83 E CB -0.228 29.526 29.700 0.092 0.000 0.744 83 E HN 0.527 nan 8.360 nan 0.000 0.451 84 A N -0.022 122.846 122.820 0.080 0.000 1.968 84 A HA -0.113 4.175 4.320 -0.054 0.000 0.217 84 A C 2.002 179.617 177.584 0.051 0.000 1.169 84 A CA 1.610 53.679 52.037 0.053 0.000 0.638 84 A CB -0.482 18.542 19.000 0.040 0.000 0.812 84 A HN 0.275 nan 8.150 nan 0.000 0.446 85 E N -0.460 119.778 120.200 0.063 0.000 2.112 85 E HA -0.014 4.303 4.350 -0.054 0.000 0.190 85 E C 1.877 178.500 176.600 0.039 0.000 0.979 85 E CA 0.790 57.221 56.400 0.051 0.000 0.814 85 E CB -0.230 29.503 29.700 0.056 0.000 0.762 85 E HN 0.592 nan 8.360 nan 0.000 0.460 86 L N 0.430 121.665 121.223 0.021 0.000 2.162 86 L HA -0.027 4.281 4.340 -0.054 0.000 0.205 86 L C 2.196 179.055 176.870 -0.019 0.000 1.086 86 L CA 0.989 55.805 54.840 -0.040 0.000 0.778 86 L CB -0.029 41.931 42.059 -0.166 0.000 0.928 86 L HN 0.005 nan 8.230 nan 0.000 0.446 87 K N 0.304 120.711 120.400 0.011 0.000 2.015 87 K HA -0.195 4.093 4.320 -0.054 0.000 0.216 87 K C -0.658 175.956 176.600 0.023 0.000 1.052 87 K CA 2.214 58.511 56.287 0.017 0.000 0.937 87 K CB -1.034 31.481 32.500 0.024 0.000 0.719 87 K HN 0.292 nan 8.250 nan 0.000 0.446 88 P HA -0.155 nan 4.420 nan 0.000 0.218 88 P C 1.456 178.803 177.300 0.078 0.000 1.149 88 P CA 1.332 64.458 63.100 0.044 0.000 0.817 88 P CB -0.030 31.701 31.700 0.051 0.000 0.785 89 L N -0.582 120.692 121.223 0.085 0.000 2.072 89 L HA -0.070 4.238 4.340 -0.054 0.000 0.205 89 L C 2.808 179.756 176.870 0.130 0.000 1.079 89 L CA 1.418 56.335 54.840 0.128 0.000 0.752 89 L CB -1.193 40.886 42.059 0.034 0.000 0.906 89 L HN -0.068 nan 8.230 nan 0.000 0.436 90 A N 0.567 123.419 122.820 0.054 0.000 1.902 90 A HA -0.261 4.026 4.320 -0.054 0.000 0.217 90 A C 2.274 179.931 177.584 0.122 0.000 1.181 90 A CA 1.891 54.007 52.037 0.132 0.000 0.623 90 A CB -0.595 18.450 19.000 0.075 0.000 0.818 90 A HN 0.630 nan 8.150 nan 0.000 0.443 91 Q N 0.047 119.869 119.800 0.037 0.000 2.079 91 Q HA -0.147 4.161 4.340 -0.054 0.000 0.200 91 Q C 2.114 178.048 176.000 -0.110 0.000 0.974 91 Q CA 2.112 57.884 55.803 -0.052 0.000 0.840 91 Q CB -0.692 28.019 28.738 -0.045 0.000 0.898 91 Q HN 0.675 nan 8.270 nan 0.000 0.430 92 S N 0.495 116.175 115.700 -0.034 0.000 2.383 92 S HA -0.177 4.261 4.470 -0.054 0.000 0.227 92 S C 1.551 175.963 174.600 -0.313 0.000 1.026 92 S CA 1.139 59.227 58.200 -0.187 0.000 0.981 92 S CB -0.541 62.617 63.200 -0.069 0.000 0.818 92 S HN 0.495 nan 8.310 nan 0.000 0.472 93 H N 1.756 120.775 119.070 -0.085 0.000 2.428 93 H HA 0.404 4.927 4.556 -0.055 0.000 0.296 93 H C 2.443 177.578 175.328 -0.322 0.000 1.062 93 H CA 1.161 57.214 56.048 0.009 0.000 1.350 93 H CB -0.543 29.347 29.762 0.212 0.000 1.403 93 H HN 0.583 nan 8.280 nan 0.000 0.533 94 A N -0.402 122.109 122.820 -0.516 0.000 1.874 94 A HA -0.089 4.198 4.320 -0.054 0.000 0.214 94 A C 2.235 179.144 177.584 -1.125 0.000 1.189 94 A CA 1.852 53.047 52.037 -1.404 0.000 0.615 94 A CB -0.502 17.662 19.000 -1.394 0.000 0.830 94 A HN 0.401 nan 8.150 nan 0.000 0.443 95 T N -1.222 112.966 114.554 -0.610 0.000 2.983 95 T HA 0.056 4.374 4.350 -0.054 0.000 0.250 95 T C 1.967 176.458 174.700 -0.349 0.000 1.037 95 T CA 1.305 63.157 62.100 -0.413 0.000 1.142 95 T CB 0.085 68.790 68.868 -0.272 0.000 0.876 95 T HN 0.474 nan 8.240 nan 0.000 0.455 96 K N -0.086 120.060 120.400 -0.422 0.000 2.121 96 K HA 0.012 4.299 4.320 -0.054 0.000 0.203 96 K C 2.060 178.448 176.600 -0.354 0.000 1.041 96 K CA 0.498 56.536 56.287 -0.416 0.000 0.969 96 K CB 0.133 32.288 32.500 -0.575 0.000 0.799 96 K HN 0.259 nan 8.250 nan 0.000 0.456 97 H N 1.353 120.263 119.070 -0.266 0.000 2.512 97 H HA 0.126 4.648 4.556 -0.057 0.000 0.279 97 H C -0.063 175.147 175.328 -0.196 0.000 0.999 97 H CA 0.587 56.475 56.048 -0.267 0.000 1.283 97 H CB 0.376 29.896 29.762 -0.403 0.000 1.421 97 H HN 0.112 nan 8.280 nan 0.000 0.554 98 K N 0.535 120.827 120.400 -0.181 0.000 3.239 98 K HA -0.132 4.156 4.320 -0.054 0.000 0.270 98 K C -0.653 176.018 176.600 0.119 0.000 1.049 98 K CA 0.264 56.487 56.287 -0.107 0.000 0.769 98 K CB -2.018 30.523 32.500 0.068 0.000 1.305 98 K HN 0.232 nan 8.250 nan 0.000 0.469 99 I N 1.554 122.165 120.570 0.068 0.000 2.297 99 I HA 0.202 4.340 4.170 -0.054 0.000 0.291 99 I C -1.831 174.498 176.117 0.354 0.000 1.033 99 I CA -2.812 58.606 61.300 0.198 0.000 1.253 99 I CB 0.450 38.647 38.000 0.327 0.000 1.396 99 I HN -0.099 nan 8.210 nan 0.000 0.476 100 P HA 0.109 nan 4.420 nan 0.000 0.269 100 P C 1.246 178.572 177.300 0.043 0.000 1.209 100 P CA -0.174 62.932 63.100 0.009 0.000 0.776 100 P CB 1.150 32.592 31.700 -0.430 0.000 0.876 101 I N 2.528 123.159 120.570 0.103 0.000 2.423 101 I HA -0.276 3.862 4.170 -0.054 0.000 0.254 101 I C 2.050 178.078 176.117 -0.149 0.000 1.151 101 I CA 1.825 63.060 61.300 -0.108 0.000 1.421 101 I CB -0.260 37.622 38.000 -0.197 0.000 1.079 101 I HN 0.219 nan 8.210 nan 0.000 0.431 102 K N 0.091 120.375 120.400 -0.194 0.000 2.113 102 K HA -0.245 4.043 4.320 -0.054 0.000 0.208 102 K C 1.883 178.143 176.600 -0.566 0.000 1.047 102 K CA 1.937 58.005 56.287 -0.366 0.000 0.928 102 K CB -0.479 31.826 32.500 -0.324 0.000 0.716 102 K HN 0.399 nan 8.250 nan 0.000 0.446 103 Y N 0.416 120.455 120.300 -0.435 0.000 2.352 103 Y HA -0.038 4.485 4.550 -0.045 0.000 0.292 103 Y C 1.856 177.722 175.900 -0.056 0.000 1.136 103 Y CA 0.559 58.518 58.100 -0.235 0.000 1.227 103 Y CB -0.513 38.019 38.460 0.120 0.000 0.991 103 Y HN 0.017 nan 8.280 nan 0.000 0.545 104 L N -0.356 120.924 121.223 0.095 0.000 2.156 104 L HA -0.154 4.153 4.340 -0.054 0.000 0.208 104 L C 2.441 179.357 176.870 0.077 0.000 1.095 104 L CA 1.313 56.215 54.840 0.103 0.000 0.770 104 L CB -0.439 41.622 42.059 0.003 0.000 0.914 104 L HN 0.182 nan 8.230 nan 0.000 0.439 105 E N 0.520 120.696 120.200 -0.039 0.000 2.051 105 E HA -0.230 4.088 4.350 -0.054 0.000 0.192 105 E C 2.235 178.910 176.600 0.124 0.000 0.991 105 E CA 1.427 57.824 56.400 -0.004 0.000 0.799 105 E CB -0.004 29.637 29.700 -0.098 0.000 0.748 105 E HN 0.294 nan 8.360 nan 0.000 0.449 106 F N 1.059 121.012 119.950 0.005 0.000 2.095 106 F HA -0.180 4.333 4.527 -0.024 0.000 0.298 106 F C 2.448 178.264 175.800 0.027 0.000 1.104 106 F CA 0.829 58.770 58.000 -0.098 0.000 1.232 106 F CB -0.886 37.880 39.000 -0.391 0.000 0.987 106 F HN 0.129 nan 8.300 nan 0.000 0.475 107 I N -0.968 119.763 120.570 0.268 0.000 2.439 107 I HA -0.250 3.888 4.170 -0.054 0.000 0.251 107 I C 2.236 178.456 176.117 0.172 0.000 1.139 107 I CA 0.839 62.260 61.300 0.201 0.000 1.438 107 I CB -0.193 37.930 38.000 0.205 0.000 1.085 107 I HN 0.014 nan 8.210 nan 0.000 0.427 108 S N 0.664 116.471 115.700 0.178 0.000 2.356 108 S HA -0.198 4.240 4.470 -0.054 0.000 0.223 108 S C 1.525 176.226 174.600 0.168 0.000 1.032 108 S CA 1.571 59.866 58.200 0.159 0.000 1.005 108 S CB -0.329 62.965 63.200 0.157 0.000 0.867 108 S HN 0.493 nan 8.310 nan 0.000 0.449 109 D N 1.703 122.216 120.400 0.188 0.000 2.144 109 D HA 0.006 4.614 4.640 -0.054 0.000 0.199 109 D C 2.093 178.517 176.300 0.206 0.000 0.984 109 D CA 1.149 55.269 54.000 0.200 0.000 0.834 109 D CB -0.466 40.463 40.800 0.215 0.000 0.955 109 D HN 0.376 nan 8.370 nan 0.000 0.465 110 A N 0.577 123.508 122.820 0.185 0.000 1.933 110 A HA -0.142 4.146 4.320 -0.054 0.000 0.218 110 A C 2.352 180.037 177.584 0.168 0.000 1.175 110 A CA 0.857 52.991 52.037 0.163 0.000 0.628 110 A CB -0.683 18.382 19.000 0.108 0.000 0.814 110 A HN 0.202 nan 8.150 nan 0.000 0.444 111 I N 0.011 120.666 120.570 0.142 0.000 2.179 111 I HA -0.250 3.888 4.170 -0.054 0.000 0.242 111 I C 2.179 178.363 176.117 0.111 0.000 1.088 111 I CA 0.961 62.329 61.300 0.113 0.000 1.357 111 I CB -0.281 37.786 38.000 0.112 0.000 1.051 111 I HN 0.253 nan 8.210 nan 0.000 0.409 112 I N 0.311 120.991 120.570 0.184 0.000 2.226 112 I HA -0.326 3.812 4.170 -0.054 0.000 0.245 112 I C 2.626 178.922 176.117 0.297 0.000 1.100 112 I CA 1.928 63.390 61.300 0.270 0.000 1.374 112 I CB -1.644 36.551 38.000 0.325 0.000 1.057 112 I HN 0.364 nan 8.210 nan 0.000 0.413 113 H N 1.025 120.212 119.070 0.194 0.000 2.321 113 H HA -0.106 4.418 4.556 -0.054 0.000 0.300 113 H C 2.173 177.577 175.328 0.126 0.000 1.087 113 H CA 1.996 58.151 56.048 0.178 0.000 1.319 113 H CB -0.111 29.716 29.762 0.108 0.000 1.379 113 H HN 0.023 nan 8.280 nan 0.000 0.501 114 V N 0.593 120.539 119.914 0.052 0.000 2.427 114 V HA -0.224 3.863 4.120 -0.054 0.000 0.248 114 V C 2.668 178.708 176.094 -0.090 0.000 1.051 114 V CA 1.694 63.964 62.300 -0.050 0.000 1.048 114 V CB -0.595 31.238 31.823 0.017 0.000 0.666 114 V HN 0.406 nan 8.190 nan 0.000 0.456 115 L N -0.991 120.166 121.223 -0.110 0.000 2.046 115 L HA -0.196 4.112 4.340 -0.054 0.000 0.208 115 L C 2.672 179.457 176.870 -0.141 0.000 1.077 115 L CA 1.587 56.271 54.840 -0.260 0.000 0.747 115 L CB -0.816 40.674 42.059 -0.949 0.000 0.896 115 L HN 0.401 nan 8.230 nan 0.000 0.432 116 H N -1.490 117.598 119.070 0.029 0.000 2.389 116 H HA -0.116 4.407 4.556 -0.055 0.000 0.299 116 H C 2.591 177.879 175.328 -0.067 0.000 1.081 116 H CA 1.619 57.727 56.048 0.101 0.000 1.345 116 H CB 0.010 29.842 29.762 0.118 0.000 1.393 116 H HN 0.248 nan 8.280 nan 0.000 0.520 117 S N 0.309 115.945 115.700 -0.106 0.000 2.383 117 S HA -0.085 4.353 4.470 -0.054 0.000 0.227 117 S C 1.897 176.385 174.600 -0.186 0.000 1.026 117 S CA 1.053 59.137 58.200 -0.194 0.000 0.981 117 S CB 0.140 63.146 63.200 -0.324 0.000 0.818 117 S HN 0.362 nan 8.310 nan 0.000 0.472 118 K N -0.581 119.662 120.400 -0.262 0.000 2.314 118 K HA 0.098 4.386 4.320 -0.054 0.000 0.198 118 K C 0.075 176.249 176.600 -0.711 0.000 1.045 118 K CA 0.532 56.511 56.287 -0.513 0.000 0.988 118 K CB 0.125 32.211 32.500 -0.691 0.000 0.783 118 K HN 0.483 nan 8.250 nan 0.000 0.484 119 H N 0.516 119.558 119.070 -0.048 0.000 2.716 119 H HA 0.186 4.710 4.556 -0.054 0.000 0.230 119 H C -2.641 172.725 175.328 0.062 0.000 1.401 119 H CA -1.907 54.138 56.048 -0.006 0.000 1.168 119 H CB 0.456 30.199 29.762 -0.031 0.000 1.935 119 H HN 0.057 nan 8.280 nan 0.000 0.538 120 P HA 0.066 nan 4.420 nan 0.000 0.271 120 P C 1.192 178.571 177.300 0.131 0.000 1.226 120 P CA 1.027 64.207 63.100 0.134 0.000 0.765 120 P CB 1.194 32.925 31.700 0.053 0.000 0.835 121 G N 3.031 111.930 108.800 0.164 0.000 2.179 121 G HA2 -0.256 3.672 3.960 -0.054 0.000 0.260 121 G HA3 -0.256 3.672 3.960 -0.054 0.000 0.260 121 G C 0.501 175.479 174.900 0.131 0.000 0.977 121 G CA 0.485 45.658 45.100 0.122 0.000 0.641 121 G HN 0.568 nan 8.290 nan 0.000 0.533 122 D N -1.187 119.320 120.400 0.177 0.000 2.535 122 D HA 0.363 4.970 4.640 -0.054 0.000 0.229 122 D C -0.299 176.129 176.300 0.213 0.000 1.238 122 D CA -0.506 53.589 54.000 0.157 0.000 0.824 122 D CB -0.025 40.859 40.800 0.140 0.000 1.045 122 D HN 0.141 nan 8.370 nan 0.000 0.500 123 F N 0.832 120.797 119.950 0.026 0.000 2.564 123 F HA 0.602 5.095 4.527 -0.057 0.000 0.361 123 F C 0.418 176.226 175.800 0.014 0.000 1.161 123 F CA -1.154 56.807 58.000 -0.065 0.000 1.198 123 F CB 0.367 39.207 39.000 -0.266 0.000 1.424 123 F HN -0.108 nan 8.300 nan 0.000 0.517 124 G N 1.853 110.637 108.800 -0.028 0.000 2.667 124 G HA2 0.377 4.304 3.960 -0.054 0.000 0.250 124 G HA3 0.377 4.304 3.960 -0.054 0.000 0.250 124 G C 0.855 175.636 174.900 -0.198 0.000 1.212 124 G CA -0.055 45.002 45.100 -0.073 0.000 0.874 124 G HN 0.816 nan 8.290 nan 0.000 0.561 125 A N 0.222 122.972 122.820 -0.117 0.000 1.902 125 A HA -0.096 4.192 4.320 -0.054 0.000 0.217 125 A C 2.077 179.578 177.584 -0.138 0.000 1.181 125 A CA 2.308 54.269 52.037 -0.127 0.000 0.623 125 A CB -0.536 18.422 19.000 -0.070 0.000 0.818 125 A HN 0.707 nan 8.150 nan 0.000 0.443 126 D N 0.628 120.969 120.400 -0.098 0.000 2.117 126 D HA -0.058 4.549 4.640 -0.054 0.000 0.197 126 D C 1.834 178.077 176.300 -0.096 0.000 0.987 126 D CA 1.631 55.584 54.000 -0.079 0.000 0.829 126 D CB -0.904 39.870 40.800 -0.044 0.000 0.961 126 D HN 0.390 nan 8.370 nan 0.000 0.460 127 A N 0.394 123.145 122.820 -0.114 0.000 1.902 127 A HA -0.259 4.028 4.320 -0.054 0.000 0.217 127 A C 2.301 179.779 177.584 -0.176 0.000 1.181 127 A CA 2.019 54.017 52.037 -0.066 0.000 0.623 127 A CB -0.984 18.045 19.000 0.049 0.000 0.818 127 A HN 0.369 nan 8.150 nan 0.000 0.443 128 Q N -0.630 118.820 119.800 -0.583 0.000 2.084 128 Q HA -0.113 4.195 4.340 -0.054 0.000 0.202 128 Q C 2.066 177.974 176.000 -0.153 0.000 0.978 128 Q CA 1.654 57.126 55.803 -0.552 0.000 0.844 128 Q CB -0.543 27.835 28.738 -0.600 0.000 0.898 128 Q HN 0.582 nan 8.270 nan 0.000 0.426 129 G N 0.391 109.111 108.800 -0.134 0.000 2.446 129 G HA2 -0.294 3.633 3.960 -0.054 0.000 0.217 129 G HA3 -0.294 3.633 3.960 -0.054 0.000 0.217 129 G C 1.449 176.305 174.900 -0.072 0.000 1.168 129 G CA 1.047 46.100 45.100 -0.080 0.000 0.771 129 G HN 0.512 nan 8.290 nan 0.000 0.551 130 A N 0.101 122.876 122.820 -0.075 0.000 1.873 130 A HA 0.029 4.317 4.320 -0.054 0.000 0.215 130 A C 2.345 179.883 177.584 -0.077 0.000 1.186 130 A CA 2.320 54.296 52.037 -0.102 0.000 0.616 130 A CB -0.395 18.558 19.000 -0.078 0.000 0.823 130 A HN 0.389 nan 8.150 nan 0.000 0.442 131 M N 0.095 119.716 119.600 0.034 0.000 2.117 131 M HA -0.089 4.359 4.480 -0.054 0.000 0.262 131 M C 1.969 178.308 176.300 0.066 0.000 1.065 131 M CA 2.404 57.764 55.300 0.099 0.000 1.114 131 M CB -1.076 31.688 32.600 0.273 0.000 1.361 131 M HN 0.369 nan 8.290 nan 0.000 0.408 132 T N 0.505 115.095 114.554 0.061 0.000 2.684 132 T HA -0.165 4.152 4.350 -0.054 0.000 0.267 132 T C 1.836 176.540 174.700 0.006 0.000 1.036 132 T CA 1.718 63.848 62.100 0.050 0.000 1.148 132 T CB -0.208 68.685 68.868 0.041 0.000 0.863 132 T HN 0.439 nan 8.240 nan 0.000 0.436 133 K N 0.925 121.293 120.400 -0.052 0.000 2.063 133 K HA -0.017 4.271 4.320 -0.054 0.000 0.208 133 K C 2.655 179.191 176.600 -0.107 0.000 1.048 133 K CA 1.236 57.465 56.287 -0.097 0.000 0.928 133 K CB -0.287 32.109 32.500 -0.174 0.000 0.713 133 K HN 0.297 nan 8.250 nan 0.000 0.442 134 A N 1.252 123.986 122.820 -0.144 0.000 1.898 134 A HA -0.114 4.174 4.320 -0.054 0.000 0.216 134 A C 2.089 179.715 177.584 0.070 0.000 1.181 134 A CA 1.190 53.171 52.037 -0.093 0.000 0.620 134 A CB -0.526 18.421 19.000 -0.088 0.000 0.819 134 A HN 0.155 nan 8.150 nan 0.000 0.442 135 L N -0.891 120.368 121.223 0.061 0.000 2.093 135 L HA -0.159 4.149 4.340 -0.054 0.000 0.208 135 L C 2.520 179.494 176.870 0.174 0.000 1.085 135 L CA 1.367 56.280 54.840 0.122 0.000 0.755 135 L CB -0.539 41.578 42.059 0.097 0.000 0.904 135 L HN 0.448 nan 8.230 nan 0.000 0.435 136 E N 0.071 120.330 120.200 0.098 0.000 2.077 136 E HA -0.253 4.064 4.350 -0.054 0.000 0.193 136 E C 2.089 178.736 176.600 0.078 0.000 0.989 136 E CA 1.036 57.478 56.400 0.071 0.000 0.800 136 E CB -0.113 29.605 29.700 0.031 0.000 0.746 136 E HN 0.238 nan 8.360 nan 0.000 0.452 137 L N 0.548 121.833 121.223 0.103 0.000 2.017 137 L HA -0.153 4.154 4.340 -0.054 0.000 0.208 137 L C 2.078 179.064 176.870 0.194 0.000 1.073 137 L CA 1.530 56.456 54.840 0.144 0.000 0.745 137 L CB -0.577 41.595 42.059 0.188 0.000 0.894 137 L HN 0.095 nan 8.230 nan 0.000 0.432 138 F N 0.485 120.466 119.950 0.051 0.000 2.065 138 F HA -0.267 4.248 4.527 -0.021 0.000 0.298 138 F C 2.603 178.348 175.800 -0.091 0.000 1.112 138 F CA 1.943 59.906 58.000 -0.062 0.000 1.212 138 F CB -0.402 38.556 39.000 -0.071 0.000 0.975 138 F HN 0.009 nan 8.300 nan 0.000 0.476 139 R N 0.059 120.500 120.500 -0.099 0.000 2.091 139 R HA -0.230 4.078 4.340 -0.054 0.000 0.238 139 R C 2.077 178.242 176.300 -0.226 0.000 1.136 139 R CA 1.732 57.692 56.100 -0.234 0.000 0.959 139 R CB -1.017 29.249 30.300 -0.057 0.000 0.856 139 R HN 0.382 nan 8.270 nan 0.000 0.437 140 N N 0.678 119.315 118.700 -0.106 0.000 2.120 140 N HA -0.151 4.557 4.740 -0.054 0.000 0.188 140 N C 1.175 176.631 175.510 -0.091 0.000 1.024 140 N CA 1.601 54.605 53.050 -0.076 0.000 0.852 140 N CB -0.050 38.426 38.487 -0.018 0.000 1.003 140 N HN 0.083 nan 8.380 nan 0.000 0.424 141 D N -0.164 120.184 120.400 -0.087 0.000 2.149 141 D HA -0.018 4.590 4.640 -0.054 0.000 0.201 141 D C 1.925 178.127 176.300 -0.164 0.000 0.972 141 D CA 0.552 54.513 54.000 -0.064 0.000 0.835 141 D CB -0.126 40.711 40.800 0.061 0.000 0.966 141 D HN 0.381 nan 8.370 nan 0.000 0.476 142 I N 1.141 121.507 120.570 -0.340 0.000 2.226 142 I HA -0.270 3.868 4.170 -0.054 0.000 0.245 142 I C 2.421 178.341 176.117 -0.328 0.000 1.100 142 I CA 1.035 62.092 61.300 -0.405 0.000 1.374 142 I CB -0.217 37.368 38.000 -0.691 0.000 1.057 142 I HN -0.068 nan 8.210 nan 0.000 0.413 143 A N 0.783 123.415 122.820 -0.314 0.000 1.940 143 A HA -0.209 4.079 4.320 -0.054 0.000 0.219 143 A C 2.547 180.110 177.584 -0.035 0.000 1.176 143 A CA 1.952 53.870 52.037 -0.199 0.000 0.631 143 A CB -0.828 18.080 19.000 -0.152 0.000 0.814 143 A HN 0.453 nan 8.150 nan 0.000 0.446 144 A N -0.293 122.505 122.820 -0.036 0.000 1.902 144 A HA -0.160 4.127 4.320 -0.054 0.000 0.217 144 A C 2.092 179.703 177.584 0.046 0.000 1.181 144 A CA 1.820 53.862 52.037 0.008 0.000 0.623 144 A CB -0.328 18.672 19.000 0.000 0.000 0.818 144 A HN 0.386 nan 8.150 nan 0.000 0.443 145 K N -1.126 119.306 120.400 0.053 0.000 2.097 145 K HA -0.094 4.193 4.320 -0.054 0.000 0.205 145 K C 1.806 178.520 176.600 0.191 0.000 1.050 145 K CA 1.176 57.520 56.287 0.096 0.000 0.938 145 K CB -0.678 31.870 32.500 0.079 0.000 0.718 145 K HN 0.577 nan 8.250 nan 0.000 0.442 146 Y N 1.941 122.239 120.300 -0.003 0.000 2.165 146 Y HA -0.188 4.343 4.550 -0.032 0.000 0.286 146 Y C 2.537 178.475 175.900 0.063 0.000 1.155 146 Y CA 1.120 59.255 58.100 0.059 0.000 1.164 146 Y CB -0.458 38.059 38.460 0.096 0.000 0.978 146 Y HN 0.087 nan 8.280 nan 0.000 0.513 147 K N 0.505 121.020 120.400 0.192 0.000 2.057 147 K HA -0.256 4.032 4.320 -0.054 0.000 0.207 147 K C 2.168 178.809 176.600 0.068 0.000 1.049 147 K CA 1.727 58.074 56.287 0.101 0.000 0.931 147 K CB -0.233 32.304 32.500 0.062 0.000 0.714 147 K HN 0.390 nan 8.250 nan 0.000 0.440 148 E N 0.584 120.822 120.200 0.062 0.000 2.070 148 E HA -0.221 4.097 4.350 -0.054 0.000 0.197 148 E C 1.740 178.357 176.600 0.028 0.000 1.004 148 E CA 1.503 57.926 56.400 0.037 0.000 0.805 148 E CB -0.079 29.641 29.700 0.033 0.000 0.744 148 E HN 0.382 nan 8.360 nan 0.000 0.451 149 L N -0.531 120.712 121.223 0.032 0.000 2.599 149 L HA 0.159 4.467 4.340 -0.054 0.000 0.230 149 L C 1.430 178.318 176.870 0.030 0.000 1.141 149 L CA 0.348 55.192 54.840 0.007 0.000 0.877 149 L CB 0.035 42.066 42.059 -0.046 0.000 1.009 149 L HN 0.404 nan 8.230 nan 0.000 0.447 150 G N 0.548 109.377 108.800 0.048 0.000 2.198 150 G HA2 -0.349 3.579 3.960 -0.054 0.000 0.260 150 G HA3 -0.349 3.579 3.960 -0.054 0.000 0.260 150 G C -0.018 174.915 174.900 0.056 0.000 1.025 150 G CA -0.101 45.023 45.100 0.039 0.000 0.769 150 G HN 0.249 nan 8.290 nan 0.000 0.507 151 F N 1.818 121.707 119.950 -0.101 0.000 2.410 151 F HA 0.569 5.047 4.527 -0.082 0.000 0.349 151 F C 0.903 176.671 175.800 -0.053 0.000 1.117 151 F CA -0.491 57.413 58.000 -0.160 0.000 1.104 151 F CB 0.813 39.567 39.000 -0.409 0.000 1.122 151 F HN 0.471 nan 8.300 nan 0.000 0.483 152 Q N 0.000 119.309 119.800 -0.819 0.000 2.315 152 Q HA 0.000 4.308 4.340 -0.054 0.000 0.214 152 Q CA 0.000 55.465 55.803 -0.563 0.000 1.022 152 Q CB 0.000 28.353 28.738 -0.642 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481