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 3sxl_1_A DATA FIRST_RESID 124 DATA SEQUENCE NTNLIVNYLP QDXTDRELYA LFRAIGPINT CRIXRDYKTG YSFGYAFVDF DATA SEQUENCE TSEXDSQRAI KVLNGITVRN KRLKVSYARP XXESIKDTNL YVTNLPRTIT DATA SEQUENCE DDQLDTIFGK YGSIVQKNIL RDKLTGRPRG VAFVRYNKRE EAQEAISALN DATA SEQUENCE NVXXXXXXXP LSVRLA 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 124 N HA 0.000 nan 4.740 nan 0.000 0.220 124 N C 0.000 175.690 175.510 0.299 0.000 1.280 124 N CA 0.000 53.148 53.050 0.164 0.000 0.885 124 N CB 0.000 38.563 38.487 0.127 0.000 1.341 125 T N -2.096 112.599 114.554 0.235 0.000 3.001 125 T HA 0.186 4.579 4.350 0.072 0.000 0.251 125 T C 0.529 175.365 174.700 0.226 0.000 1.040 125 T CA 0.054 62.297 62.100 0.238 0.000 0.985 125 T CB 0.329 69.322 68.868 0.208 0.000 1.011 125 T HN 0.214 nan 8.240 nan 0.000 0.509 126 N N 2.196 121.022 118.700 0.210 0.000 2.405 126 N HA 0.314 5.097 4.740 0.072 0.000 0.260 126 N C -0.598 175.018 175.510 0.176 0.000 1.152 126 N CA -0.017 53.142 53.050 0.183 0.000 0.948 126 N CB 0.388 38.969 38.487 0.156 0.000 1.111 126 N HN 0.462 nan 8.380 nan 0.000 0.485 127 L N 3.319 124.611 121.223 0.114 0.000 2.365 127 L HA 0.621 5.004 4.340 0.072 0.000 0.267 127 L C 0.272 177.176 176.870 0.056 0.000 1.033 127 L CA -0.938 53.916 54.840 0.025 0.000 0.802 127 L CB 1.151 43.200 42.059 -0.016 0.000 1.267 127 L HN 0.277 nan 8.230 nan 0.000 0.457 128 I N 0.654 121.208 120.570 -0.026 0.000 2.582 128 I HA 0.458 4.671 4.170 0.072 0.000 0.292 128 I C -0.918 175.113 176.117 -0.143 0.000 1.066 128 I CA -0.859 60.334 61.300 -0.178 0.000 1.053 128 I CB 2.239 40.144 38.000 -0.158 0.000 1.241 128 I HN 0.113 nan 8.210 nan 0.000 0.421 129 V N 5.035 124.839 119.914 -0.183 0.000 2.495 129 V HA 0.474 4.637 4.120 0.072 0.000 0.298 129 V C -0.249 175.786 176.094 -0.099 0.000 1.031 129 V CA -0.645 61.618 62.300 -0.063 0.000 0.871 129 V CB 1.659 33.473 31.823 -0.014 0.000 0.988 129 V HN 0.699 nan 8.190 nan 0.000 0.432 130 N N 2.199 120.831 118.700 -0.113 0.000 2.402 130 N HA 0.511 5.294 4.740 0.072 0.000 0.294 130 N C -0.847 174.525 175.510 -0.231 0.000 1.203 130 N CA -0.518 52.318 53.050 -0.358 0.000 0.838 130 N CB 1.557 39.575 38.487 -0.781 0.000 1.306 130 N HN 0.682 nan 8.380 nan 0.000 0.510 131 Y N -1.283 119.035 120.300 0.030 0.000 3.125 131 Y HA -0.203 4.385 4.550 0.062 0.000 0.200 131 Y C -0.082 175.833 175.900 0.026 0.000 1.373 131 Y CA -0.061 58.054 58.100 0.025 0.000 1.180 131 Y CB -2.162 36.306 38.460 0.015 0.000 1.381 131 Y HN 0.346 nan 8.280 nan 0.000 0.501 132 L N 3.353 124.616 121.223 0.066 0.000 2.397 132 L HA 0.294 4.677 4.340 0.072 0.000 0.271 132 L C -1.465 175.427 176.870 0.038 0.000 1.148 132 L CA -1.938 52.933 54.840 0.051 0.000 0.825 132 L CB 0.551 42.614 42.059 0.006 0.000 1.117 132 L HN -0.027 nan 8.230 nan 0.000 0.456 133 P HA -0.071 nan 4.420 nan 0.000 0.266 133 P C -0.092 177.200 177.300 -0.013 0.000 1.195 133 P CA -0.174 62.939 63.100 0.021 0.000 0.768 133 P CB 0.811 32.523 31.700 0.020 0.000 0.838 134 Q N 1.660 121.447 119.800 -0.021 0.000 2.308 134 Q HA -0.169 4.214 4.340 0.072 0.000 0.209 134 Q C 0.595 176.553 176.000 -0.070 0.000 0.985 134 Q CA 1.590 57.353 55.803 -0.065 0.000 0.881 134 Q CB -0.392 28.328 28.738 -0.031 0.000 0.917 134 Q HN 0.593 nan 8.270 nan 0.000 0.443 138 D N 1.247 121.641 120.400 -0.010 0.000 2.190 138 D HA -0.148 4.535 4.640 0.072 0.000 0.200 138 D C 1.948 178.267 176.300 0.032 0.000 0.992 138 D CA 1.182 55.175 54.000 -0.012 0.000 0.854 138 D CB 0.315 41.087 40.800 -0.046 0.000 0.936 138 D HN 0.352 nan 8.370 nan 0.000 0.462 139 R N 0.709 121.234 120.500 0.042 0.000 2.062 139 R HA -0.100 4.283 4.340 0.072 0.000 0.231 139 R C 2.314 178.694 176.300 0.135 0.000 1.136 139 R CA 0.791 56.948 56.100 0.094 0.000 0.948 139 R CB -0.339 29.999 30.300 0.063 0.000 0.845 139 R HN 0.290 nan 8.270 nan 0.000 0.430 140 E N 0.822 121.073 120.200 0.085 0.000 2.110 140 E HA -0.213 4.181 4.350 0.072 0.000 0.193 140 E C 1.985 178.652 176.600 0.112 0.000 0.988 140 E CA 0.916 57.362 56.400 0.077 0.000 0.804 140 E CB 0.003 29.732 29.700 0.047 0.000 0.745 140 E HN 0.068 nan 8.360 nan 0.000 0.458 141 L N 0.467 121.772 121.223 0.136 0.000 2.017 141 L HA -0.193 4.191 4.340 0.072 0.000 0.208 141 L C 2.197 179.259 176.870 0.320 0.000 1.073 141 L CA 1.850 56.818 54.840 0.214 0.000 0.745 141 L CB -1.072 41.070 42.059 0.138 0.000 0.894 141 L HN 0.274 nan 8.230 nan 0.000 0.432 142 Y N 0.558 120.910 120.300 0.086 0.000 2.053 142 Y HA -0.312 4.269 4.550 0.051 0.000 0.277 142 Y C 2.484 178.437 175.900 0.088 0.000 1.159 142 Y CA 1.772 59.910 58.100 0.063 0.000 1.125 142 Y CB -1.102 37.361 38.460 0.004 0.000 0.969 142 Y HN 0.285 nan 8.280 nan 0.000 0.492 143 A N 0.587 123.428 122.820 0.036 0.000 1.903 143 A HA -0.238 4.125 4.320 0.072 0.000 0.219 143 A C 2.356 179.898 177.584 -0.070 0.000 1.191 143 A CA 1.933 53.917 52.037 -0.088 0.000 0.638 143 A CB -1.282 17.709 19.000 -0.014 0.000 0.823 143 A HN 0.505 nan 8.150 nan 0.000 0.451 144 L N -1.563 119.665 121.223 0.010 0.000 1.963 144 L HA -0.193 4.190 4.340 0.072 0.000 0.220 144 L C 2.442 179.220 176.870 -0.154 0.000 1.076 144 L CA 2.243 57.039 54.840 -0.074 0.000 0.772 144 L CB -1.528 40.501 42.059 -0.049 0.000 0.892 144 L HN 0.492 nan 8.230 nan 0.000 0.435 145 F N -0.907 119.037 119.950 -0.010 0.000 2.558 145 F HA -0.033 4.493 4.527 -0.001 0.000 0.298 145 F C 2.387 178.174 175.800 -0.022 0.000 1.119 145 F CA 0.210 58.240 58.000 0.049 0.000 1.451 145 F CB -0.439 38.578 39.000 0.029 0.000 1.091 145 F HN 0.032 nan 8.300 nan 0.000 0.563 146 R N 0.987 121.437 120.500 -0.084 0.000 2.189 146 R HA 0.051 4.434 4.340 0.072 0.000 0.223 146 R C 2.099 178.356 176.300 -0.072 0.000 1.092 146 R CA 0.835 56.796 56.100 -0.232 0.000 0.989 146 R CB -1.080 28.849 30.300 -0.618 0.000 0.876 146 R HN 0.213 nan 8.270 nan 0.000 0.457 147 A N -0.108 122.685 122.820 -0.047 0.000 2.019 147 A HA -0.120 4.243 4.320 0.072 0.000 0.219 147 A C 1.798 179.399 177.584 0.029 0.000 1.164 147 A CA 1.161 53.181 52.037 -0.027 0.000 0.644 147 A CB -0.292 18.676 19.000 -0.053 0.000 0.805 147 A HN 0.194 nan 8.150 nan 0.000 0.449 148 I N -1.561 119.080 120.570 0.117 0.000 2.296 148 I HA 0.252 4.465 4.170 0.072 0.000 0.242 148 I C 1.425 177.647 176.117 0.173 0.000 1.087 148 I CA 1.278 62.664 61.300 0.143 0.000 1.393 148 I CB -0.593 37.513 38.000 0.177 0.000 1.093 148 I HN 0.356 nan 8.210 nan 0.000 0.421 149 G N -1.246 107.742 108.800 0.313 0.000 2.488 149 G HA2 0.510 4.513 3.960 0.072 0.000 0.301 149 G HA3 0.510 4.513 3.960 0.072 0.000 0.301 149 G C -3.093 171.954 174.900 0.245 0.000 1.339 149 G CA -0.760 44.494 45.100 0.257 0.000 0.803 149 G HN -0.244 nan 8.290 nan 0.000 0.482 150 P HA 0.481 nan 4.420 nan 0.000 0.275 150 P C -0.525 176.831 177.300 0.093 0.000 1.227 150 P CA -0.090 63.084 63.100 0.125 0.000 0.781 150 P CB 0.886 32.652 31.700 0.109 0.000 0.906 151 I N 2.547 123.155 120.570 0.063 0.000 2.530 151 I HA 0.297 4.510 4.170 0.072 0.000 0.297 151 I C 1.135 177.250 176.117 -0.002 0.000 1.011 151 I CA -0.686 60.588 61.300 -0.043 0.000 1.107 151 I CB 1.920 39.920 38.000 0.001 0.000 1.285 151 I HN 0.250 nan 8.210 nan 0.000 0.436 152 N N 2.153 120.829 118.700 -0.040 0.000 2.305 152 N HA 0.017 4.800 4.740 0.072 0.000 0.179 152 N C 0.459 175.920 175.510 -0.082 0.000 1.019 152 N CA 0.969 53.998 53.050 -0.036 0.000 0.869 152 N CB 0.366 38.845 38.487 -0.013 0.000 1.000 152 N HN 0.815 nan 8.380 nan 0.000 0.431 153 T N -2.798 111.693 114.554 -0.105 0.000 2.894 153 T HA 0.524 4.917 4.350 0.072 0.000 0.309 153 T C -1.177 173.429 174.700 -0.158 0.000 1.208 153 T CA -0.934 61.086 62.100 -0.134 0.000 1.016 153 T CB 1.795 70.612 68.868 -0.085 0.000 1.192 153 T HN 0.129 nan 8.240 nan 0.000 0.491 154 C N 3.067 122.260 119.300 -0.178 0.000 2.705 154 C HA 0.856 5.359 4.460 0.072 0.000 0.369 154 C C -0.925 173.991 174.990 -0.125 0.000 1.069 154 C CA -0.377 58.542 59.018 -0.165 0.000 1.260 154 C CB 0.053 27.698 27.740 -0.158 0.000 1.764 154 C HN 1.290 nan 8.230 nan 0.000 0.469 155 R N 5.494 125.949 120.500 -0.075 0.000 2.533 155 R HA 0.721 5.105 4.340 0.072 0.000 0.288 155 R C -0.963 175.302 176.300 -0.058 0.000 1.039 155 R CA -0.537 55.533 56.100 -0.051 0.000 0.909 155 R CB 1.197 31.487 30.300 -0.017 0.000 1.195 155 R HN 0.841 nan 8.270 nan 0.000 0.438 159 D N 0.621 120.999 120.400 -0.037 0.000 2.424 159 D HA 0.110 4.793 4.640 0.072 0.000 0.244 159 D C 0.696 177.045 176.300 0.081 0.000 1.134 159 D CA 0.900 54.987 54.000 0.144 0.000 0.881 159 D CB 0.804 41.656 40.800 0.087 0.000 1.191 159 D HN 0.558 nan 8.370 nan 0.000 0.445 160 Y N 1.912 122.270 120.300 0.096 0.000 2.337 160 Y HA 0.063 4.656 4.550 0.072 0.000 0.293 160 Y C 2.401 178.323 175.900 0.037 0.000 1.123 160 Y CA 1.601 59.732 58.100 0.052 0.000 1.201 160 Y CB -0.970 37.519 38.460 0.048 0.000 1.011 160 Y HN 0.628 nan 8.280 nan 0.000 0.545 161 K N -0.502 119.925 120.400 0.045 0.000 2.029 161 K HA -0.026 4.337 4.320 0.072 0.000 0.205 161 K C 2.116 178.730 176.600 0.023 0.000 1.042 161 K CA 1.668 57.973 56.287 0.029 0.000 0.949 161 K CB -1.618 30.901 32.500 0.030 0.000 0.740 161 K HN 0.516 nan 8.250 nan 0.000 0.442 162 T N -1.089 113.483 114.554 0.030 0.000 2.614 162 T HA 0.214 4.607 4.350 0.072 0.000 0.263 162 T C 1.673 176.385 174.700 0.019 0.000 1.055 162 T CA 2.458 64.571 62.100 0.021 0.000 1.162 162 T CB -0.448 68.434 68.868 0.025 0.000 0.863 162 T HN 1.245 nan 8.240 nan 0.000 0.414 163 G N -0.192 108.616 108.800 0.014 0.000 2.184 163 G HA2 -0.220 3.783 3.960 0.072 0.000 0.206 163 G HA3 -0.220 3.783 3.960 0.072 0.000 0.206 163 G C 0.091 174.959 174.900 -0.054 0.000 0.995 163 G CA -0.037 45.053 45.100 -0.017 0.000 0.651 163 G HN 0.609 nan 8.290 nan 0.000 0.511 164 Y N 2.564 122.743 120.300 -0.203 0.000 2.717 164 Y HA 0.453 5.057 4.550 0.090 0.000 0.330 164 Y C 0.740 176.362 175.900 -0.464 0.000 1.217 164 Y CA 0.383 58.303 58.100 -0.300 0.000 1.506 164 Y CB 0.816 39.070 38.460 -0.343 0.000 1.268 164 Y HN 0.276 nan 8.280 nan 0.000 0.561 165 S N 5.772 120.923 115.700 -0.915 0.000 2.475 165 S HA 0.262 4.775 4.470 0.072 0.000 0.281 165 S C 0.202 174.098 174.600 -1.173 0.000 1.198 165 S CA -0.696 57.016 58.200 -0.813 0.000 1.063 165 S CB -0.087 62.846 63.200 -0.445 0.000 0.972 165 S HN 0.626 nan 8.310 nan 0.000 0.486 166 F N 3.327 122.997 119.950 -0.468 0.000 2.769 166 F HA 0.269 4.838 4.527 0.070 0.000 0.304 166 F C 2.011 177.764 175.800 -0.079 0.000 1.158 166 F CA 0.294 58.151 58.000 -0.238 0.000 1.398 166 F CB -0.440 38.526 39.000 -0.056 0.000 1.094 166 F HN 0.903 nan 8.300 nan 0.000 0.553 167 G N 0.011 108.754 108.800 -0.096 0.000 2.143 167 G HA2 -0.310 3.693 3.960 0.072 0.000 0.248 167 G HA3 -0.310 3.693 3.960 0.072 0.000 0.248 167 G C -0.165 174.790 174.900 0.091 0.000 0.991 167 G CA 0.402 45.500 45.100 -0.002 0.000 0.689 167 G HN 0.571 nan 8.290 nan 0.000 0.522 168 Y N -3.151 117.065 120.300 -0.139 0.000 2.689 168 Y HA 0.838 5.427 4.550 0.065 0.000 0.333 168 Y C -0.310 175.439 175.900 -0.252 0.000 1.208 168 Y CA -1.160 56.807 58.100 -0.221 0.000 1.055 168 Y CB 0.566 38.852 38.460 -0.290 0.000 1.304 168 Y HN 1.147 nan 8.280 nan 0.000 0.455 169 A N 1.019 123.685 122.820 -0.257 0.000 2.564 169 A HA 0.862 5.225 4.320 0.072 0.000 0.288 169 A C -2.397 174.838 177.584 -0.581 0.000 1.164 169 A CA -0.855 50.963 52.037 -0.365 0.000 0.712 169 A CB 1.307 20.178 19.000 -0.215 0.000 1.303 169 A HN 0.623 nan 8.150 nan 0.000 0.418 170 F N 0.345 120.242 119.950 -0.088 0.000 2.499 170 F HA 0.551 5.130 4.527 0.087 0.000 0.333 170 F C -0.165 175.539 175.800 -0.161 0.000 1.138 170 F CA -0.530 57.420 58.000 -0.083 0.000 0.945 170 F CB 2.268 41.241 39.000 -0.044 0.000 1.181 170 F HN 0.289 nan 8.300 nan 0.000 0.435 171 V N 2.241 122.102 119.914 -0.088 0.000 2.513 171 V HA 0.423 4.586 4.120 0.072 0.000 0.299 171 V C -1.060 174.974 176.094 -0.100 0.000 1.035 171 V CA -0.664 61.494 62.300 -0.237 0.000 0.889 171 V CB 2.057 33.516 31.823 -0.608 0.000 0.988 171 V HN 0.586 nan 8.190 nan 0.000 0.440 172 D N 2.886 123.209 120.400 -0.129 0.000 2.462 172 D HA 0.493 5.176 4.640 0.072 0.000 0.245 172 D C -0.674 175.597 176.300 -0.047 0.000 1.122 172 D CA -0.232 53.762 54.000 -0.010 0.000 0.864 172 D CB 0.749 41.550 40.800 0.002 0.000 1.098 172 D HN 0.192 nan 8.370 nan 0.000 0.541 173 F N 1.046 121.020 119.950 0.040 0.000 2.403 173 F HA 0.216 4.784 4.527 0.069 0.000 0.320 173 F C 2.196 178.031 175.800 0.059 0.000 1.176 173 F CA -0.317 57.720 58.000 0.062 0.000 1.206 173 F CB 0.947 39.986 39.000 0.066 0.000 1.235 173 F HN 0.241 nan 8.300 nan 0.000 0.565 174 T N -0.771 113.940 114.554 0.261 0.000 3.043 174 T HA -0.034 4.360 4.350 0.072 0.000 0.263 174 T C 0.423 175.215 174.700 0.154 0.000 1.094 174 T CA 0.871 63.068 62.100 0.160 0.000 1.127 174 T CB -0.061 68.884 68.868 0.129 0.000 0.905 174 T HN 0.387 nan 8.240 nan 0.000 0.490 175 S N 0.526 116.340 115.700 0.190 0.000 2.521 175 S HA 0.435 4.948 4.470 0.072 0.000 0.295 175 S C -0.614 174.054 174.600 0.112 0.000 1.098 175 S CA -0.896 57.380 58.200 0.127 0.000 0.999 175 S CB 1.881 65.138 63.200 0.095 0.000 1.034 175 S HN 0.374 nan 8.310 nan 0.000 0.483 179 S N 0.756 116.076 115.700 -0.633 0.000 2.387 179 S HA -0.263 4.251 4.470 0.072 0.000 0.230 179 S C 1.734 176.086 174.600 -0.413 0.000 1.035 179 S CA 2.376 60.199 58.200 -0.628 0.000 1.014 179 S CB -0.079 63.069 63.200 -0.087 0.000 0.836 179 S HN 0.319 nan 8.310 nan 0.000 0.466 180 Q N -0.212 119.466 119.800 -0.203 0.000 2.172 180 Q HA -0.051 4.332 4.340 0.072 0.000 0.200 180 Q C 2.192 178.123 176.000 -0.115 0.000 0.964 180 Q CA 0.967 56.727 55.803 -0.071 0.000 0.855 180 Q CB -0.007 28.752 28.738 0.036 0.000 0.918 180 Q HN 0.604 nan 8.270 nan 0.000 0.444 181 R N -0.385 120.004 120.500 -0.185 0.000 2.100 181 R HA 0.096 4.479 4.340 0.072 0.000 0.220 181 R C 2.347 178.553 176.300 -0.157 0.000 1.091 181 R CA 0.772 56.786 56.100 -0.143 0.000 0.986 181 R CB -0.214 30.006 30.300 -0.132 0.000 0.888 181 R HN 0.197 nan 8.270 nan 0.000 0.444 182 A N 1.724 124.387 122.820 -0.263 0.000 1.908 182 A HA -0.170 4.193 4.320 0.072 0.000 0.218 182 A C 2.129 179.687 177.584 -0.042 0.000 1.181 182 A CA 1.304 53.270 52.037 -0.120 0.000 0.627 182 A CB -0.542 18.437 19.000 -0.034 0.000 0.818 182 A HN 0.166 nan 8.150 nan 0.000 0.445 183 I N -0.207 120.315 120.570 -0.079 0.000 2.113 183 I HA -0.270 3.943 4.170 0.072 0.000 0.238 183 I C 3.123 179.226 176.117 -0.023 0.000 1.070 183 I CA 1.875 63.153 61.300 -0.037 0.000 1.332 183 I CB -0.665 37.296 38.000 -0.066 0.000 1.044 183 I HN 0.440 nan 8.210 nan 0.000 0.402 184 K N 0.702 121.083 120.400 -0.031 0.000 2.074 184 K HA -0.178 4.186 4.320 0.072 0.000 0.209 184 K C 1.954 178.536 176.600 -0.030 0.000 1.048 184 K CA 2.301 58.575 56.287 -0.022 0.000 0.926 184 K CB -1.573 30.913 32.500 -0.023 0.000 0.713 184 K HN 0.303 nan 8.250 nan 0.000 0.444 185 V N 0.275 120.160 119.914 -0.048 0.000 2.379 185 V HA -0.046 4.117 4.120 0.072 0.000 0.243 185 V C 2.479 178.530 176.094 -0.071 0.000 1.035 185 V CA 1.572 63.836 62.300 -0.060 0.000 1.035 185 V CB -0.245 31.531 31.823 -0.078 0.000 0.673 185 V HN 0.468 nan 8.190 nan 0.000 0.457 186 L N -0.518 120.654 121.223 -0.084 0.000 2.354 186 L HA 0.164 4.547 4.340 0.072 0.000 0.212 186 L C 1.290 178.145 176.870 -0.025 0.000 1.091 186 L CA 0.252 55.029 54.840 -0.105 0.000 0.828 186 L CB -0.321 41.584 42.059 -0.257 0.000 0.973 186 L HN 0.307 nan 8.230 nan 0.000 0.461 187 N N 1.303 120.008 118.700 0.010 0.000 2.411 187 N HA -0.007 4.777 4.740 0.072 0.000 0.265 187 N C 0.938 176.461 175.510 0.021 0.000 1.266 187 N CA 1.383 54.456 53.050 0.038 0.000 0.889 187 N CB 0.859 39.370 38.487 0.040 0.000 1.069 187 N HN 0.385 nan 8.380 nan 0.000 0.476 188 G N 3.098 111.918 108.800 0.032 0.000 2.195 188 G HA2 -0.231 3.772 3.960 0.072 0.000 0.224 188 G HA3 -0.231 3.772 3.960 0.072 0.000 0.224 188 G C 0.400 175.301 174.900 0.001 0.000 0.990 188 G CA 0.182 45.290 45.100 0.013 0.000 0.639 188 G HN 0.759 nan 8.290 nan 0.000 0.514 189 I N -0.448 120.120 120.570 -0.003 0.000 2.720 189 I HA 0.718 4.931 4.170 0.072 0.000 0.287 189 I C -0.056 176.061 176.117 -0.000 0.000 1.090 189 I CA -0.282 61.010 61.300 -0.014 0.000 1.384 189 I CB 1.408 39.387 38.000 -0.035 0.000 1.420 189 I HN -0.056 nan 8.210 nan 0.000 0.575 190 T N 5.852 120.402 114.554 -0.007 0.000 2.874 190 T HA 0.394 4.787 4.350 0.072 0.000 0.321 190 T C -0.472 174.227 174.700 -0.001 0.000 1.075 190 T CA -0.387 61.712 62.100 -0.001 0.000 0.966 190 T CB 0.845 69.709 68.868 -0.008 0.000 1.001 190 T HN 0.559 nan 8.240 nan 0.000 0.476 191 V N 5.083 125.002 119.914 0.009 0.000 2.459 191 V HA 0.614 4.777 4.120 0.072 0.000 0.295 191 V C 0.597 176.699 176.094 0.013 0.000 1.029 191 V CA -0.918 61.386 62.300 0.007 0.000 0.874 191 V CB 1.045 32.873 31.823 0.007 0.000 0.985 191 V HN 0.954 nan 8.190 nan 0.000 0.438 192 R N 4.595 125.099 120.500 0.008 0.000 3.405 192 R HA -0.240 4.143 4.340 0.072 0.000 0.258 192 R C 0.785 177.092 176.300 0.012 0.000 1.030 192 R CA 1.155 57.261 56.100 0.010 0.000 0.691 192 R CB -1.806 28.501 30.300 0.012 0.000 1.093 192 R HN 1.158 nan 8.270 nan 0.000 0.448 193 N N -2.426 116.279 118.700 0.008 0.000 2.936 193 N HA -0.201 4.582 4.740 0.072 0.000 0.236 193 N C -0.864 174.652 175.510 0.010 0.000 0.930 193 N CA 1.501 54.554 53.050 0.006 0.000 0.966 193 N CB -0.300 38.191 38.487 0.006 0.000 1.090 193 N HN 0.248 nan 8.380 nan 0.000 0.592 194 K N 1.340 121.755 120.400 0.024 0.000 2.206 194 K HA 0.358 4.721 4.320 0.072 0.000 0.264 194 K C -0.097 176.527 176.600 0.039 0.000 0.967 194 K CA -0.553 55.761 56.287 0.044 0.000 0.844 194 K CB 1.886 34.434 32.500 0.080 0.000 1.099 194 K HN 0.139 nan 8.250 nan 0.000 0.441 195 R N 4.298 124.805 120.500 0.012 0.000 2.230 195 R HA 0.237 4.620 4.340 0.072 0.000 0.337 195 R C -0.184 176.168 176.300 0.086 0.000 1.063 195 R CA -0.301 55.800 56.100 0.002 0.000 0.935 195 R CB -0.093 30.164 30.300 -0.072 0.000 1.121 195 R HN 0.537 nan 8.270 nan 0.000 0.486 196 L N 3.371 124.664 121.223 0.116 0.000 2.482 196 L HA 0.130 4.513 4.340 0.072 0.000 0.273 196 L C 0.323 177.308 176.870 0.191 0.000 1.228 196 L CA 0.404 55.350 54.840 0.177 0.000 0.827 196 L CB 0.441 42.574 42.059 0.124 0.000 1.099 196 L HN 0.656 nan 8.230 nan 0.000 0.494 197 K N 1.586 122.117 120.400 0.219 0.000 2.652 197 K HA 0.428 4.791 4.320 0.072 0.000 0.249 197 K C -1.847 174.827 176.600 0.123 0.000 0.986 197 K CA -0.533 55.862 56.287 0.180 0.000 0.867 197 K CB 1.739 34.407 32.500 0.280 0.000 1.201 197 K HN 0.305 nan 8.250 nan 0.000 0.450 198 V N 3.717 123.700 119.914 0.115 0.000 2.370 198 V HA 0.475 4.639 4.120 0.072 0.000 0.283 198 V C -0.410 175.711 176.094 0.044 0.000 1.023 198 V CA -0.334 62.033 62.300 0.112 0.000 0.857 198 V CB 1.074 33.011 31.823 0.191 0.000 0.985 198 V HN 0.934 nan 8.190 nan 0.000 0.443 199 S N 3.635 119.340 115.700 0.008 0.000 2.671 199 S HA 0.721 5.234 4.470 0.072 0.000 0.277 199 S C -1.170 173.416 174.600 -0.023 0.000 1.165 199 S CA -0.940 57.264 58.200 0.005 0.000 0.822 199 S CB 1.045 64.285 63.200 0.066 0.000 1.150 199 S HN 0.327 nan 8.310 nan 0.000 0.479 200 Y N 0.532 120.872 120.300 0.066 0.000 2.397 200 Y HA 0.511 5.109 4.550 0.080 0.000 0.335 200 Y C 1.555 177.510 175.900 0.091 0.000 1.213 200 Y CA 0.497 58.645 58.100 0.079 0.000 1.391 200 Y CB 0.741 39.238 38.460 0.062 0.000 1.293 200 Y HN 0.952 nan 8.280 nan 0.000 0.557 201 A N 2.918 125.917 122.820 0.299 0.000 1.911 201 A HA 0.145 4.508 4.320 0.072 0.000 0.212 201 A C 0.713 178.408 177.584 0.185 0.000 1.189 201 A CA 0.455 52.644 52.037 0.252 0.000 0.639 201 A CB 0.064 19.240 19.000 0.295 0.000 0.839 201 A HN 0.745 nan 8.150 nan 0.000 0.449 202 R N 0.587 121.197 120.500 0.184 0.000 2.402 202 R HA 0.390 4.773 4.340 0.072 0.000 0.290 202 R C -2.808 173.521 176.300 0.047 0.000 1.321 202 R CA -1.634 54.525 56.100 0.098 0.000 1.283 202 R CB 0.918 31.259 30.300 0.068 0.000 1.111 202 R HN 0.281 nan 8.270 nan 0.000 0.578 207 S N 0.334 116.050 115.700 0.027 0.000 2.528 207 S HA 0.019 4.532 4.470 0.072 0.000 0.244 207 S C 1.336 175.959 174.600 0.039 0.000 0.982 207 S CA 1.275 59.494 58.200 0.032 0.000 0.953 207 S CB 0.038 63.248 63.200 0.017 0.000 0.754 207 S HN 0.362 nan 8.310 nan 0.000 0.529 208 I N -0.675 119.914 120.570 0.032 0.000 3.809 208 I HA 0.207 4.420 4.170 0.072 0.000 0.325 208 I C -0.134 176.002 176.117 0.032 0.000 1.447 208 I CA 0.095 61.413 61.300 0.030 0.000 1.027 208 I CB 0.342 38.346 38.000 0.007 0.000 1.567 208 I HN -0.099 nan 8.210 nan 0.000 0.616 209 K N -0.076 120.347 120.400 0.039 0.000 2.558 209 K HA 0.342 4.705 4.320 0.072 0.000 0.215 209 K C -0.025 176.603 176.600 0.048 0.000 1.298 209 K CA 0.216 56.525 56.287 0.037 0.000 1.008 209 K CB 1.046 33.559 32.500 0.023 0.000 1.073 209 K HN 0.140 nan 8.250 nan 0.000 0.606 210 D N -0.781 119.653 120.400 0.057 0.000 2.430 210 D HA 0.089 4.772 4.640 0.072 0.000 0.289 210 D C -0.306 176.045 176.300 0.085 0.000 1.215 210 D CA 0.520 54.557 54.000 0.062 0.000 0.838 210 D CB 1.046 41.874 40.800 0.046 0.000 1.290 210 D HN -0.157 nan 8.370 nan 0.000 0.521 211 T N 0.060 114.670 114.554 0.093 0.000 3.415 211 T HA 0.266 4.659 4.350 0.072 0.000 0.282 211 T C -0.590 174.182 174.700 0.121 0.000 1.007 211 T CA -0.409 61.768 62.100 0.129 0.000 0.958 211 T CB -0.140 68.793 68.868 0.109 0.000 1.171 211 T HN -0.043 nan 8.240 nan 0.000 0.500 212 N N 1.367 120.139 118.700 0.120 0.000 2.558 212 N HA 0.465 5.248 4.740 0.072 0.000 0.285 212 N C -1.578 174.034 175.510 0.169 0.000 1.112 212 N CA -0.486 52.639 53.050 0.126 0.000 0.857 212 N CB 0.714 39.266 38.487 0.109 0.000 1.376 212 N HN -0.035 nan 8.380 nan 0.000 0.526 213 L N 3.102 124.420 121.223 0.159 0.000 2.322 213 L HA 0.492 4.875 4.340 0.072 0.000 0.279 213 L C -1.004 175.949 176.870 0.138 0.000 1.036 213 L CA -0.745 54.184 54.840 0.148 0.000 0.807 213 L CB 0.805 42.936 42.059 0.121 0.000 1.226 213 L HN 0.552 nan 8.230 nan 0.000 0.433 214 Y N 3.822 124.067 120.300 -0.091 0.000 2.334 214 Y HA 0.576 5.169 4.550 0.072 0.000 0.336 214 Y C -0.474 175.264 175.900 -0.269 0.000 0.960 214 Y CA -1.356 56.519 58.100 -0.374 0.000 1.164 214 Y CB 1.317 39.593 38.460 -0.306 0.000 1.155 214 Y HN 0.332 nan 8.280 nan 0.000 0.478 215 V N 4.043 123.543 119.914 -0.689 0.000 2.472 215 V HA 0.919 5.082 4.120 0.072 0.000 0.290 215 V C -0.217 175.470 176.094 -0.677 0.000 1.037 215 V CA 0.064 62.068 62.300 -0.493 0.000 0.908 215 V CB 0.946 32.626 31.823 -0.238 0.000 0.985 215 V HN 0.892 nan 8.190 nan 0.000 0.454 216 T N 0.469 114.761 114.554 -0.437 0.000 2.838 216 T HA 0.570 4.963 4.350 0.072 0.000 0.292 216 T C 0.218 174.813 174.700 -0.175 0.000 1.113 216 T CA 0.021 61.908 62.100 -0.355 0.000 1.008 216 T CB 1.396 70.072 68.868 -0.320 0.000 1.259 216 T HN 1.622 nan 8.240 nan 0.000 0.520 217 N N -0.586 118.039 118.700 -0.125 0.000 2.747 217 N HA -0.135 4.649 4.740 0.072 0.000 0.249 217 N C -0.544 174.933 175.510 -0.055 0.000 1.107 217 N CA 0.567 53.575 53.050 -0.071 0.000 0.707 217 N CB -1.861 36.594 38.487 -0.055 0.000 1.054 217 N HN 0.740 nan 8.380 nan 0.000 0.555 218 L N -0.265 120.919 121.223 -0.065 0.000 2.479 218 L HA 0.421 4.804 4.340 0.072 0.000 0.248 218 L C -1.411 175.444 176.870 -0.024 0.000 1.205 218 L CA -1.549 53.268 54.840 -0.037 0.000 0.817 218 L CB 0.199 42.229 42.059 -0.048 0.000 1.162 218 L HN 0.024 nan 8.230 nan 0.000 0.486 219 P HA 0.148 nan 4.420 nan 0.000 0.282 219 P C -0.425 176.871 177.300 -0.007 0.000 1.274 219 P CA -0.294 62.803 63.100 -0.005 0.000 0.770 219 P CB 0.560 32.262 31.700 0.004 0.000 0.867 220 R N 1.323 121.819 120.500 -0.008 0.000 2.369 220 R HA -0.035 4.348 4.340 0.072 0.000 0.200 220 R C 1.167 177.466 176.300 -0.002 0.000 1.046 220 R CA 0.819 56.915 56.100 -0.006 0.000 1.057 220 R CB -0.699 29.598 30.300 -0.005 0.000 0.888 220 R HN 0.426 nan 8.270 nan 0.000 0.474 221 T N -0.641 113.913 114.554 0.000 0.000 3.040 221 T HA 0.229 4.622 4.350 0.072 0.000 0.266 221 T C 0.587 175.290 174.700 0.005 0.000 1.005 221 T CA -0.334 61.768 62.100 0.003 0.000 0.906 221 T CB 0.236 69.106 68.868 0.004 0.000 1.082 221 T HN 0.080 nan 8.240 nan 0.000 0.531 222 I N 3.592 124.165 120.570 0.005 0.000 2.634 222 I HA 0.311 4.524 4.170 0.072 0.000 0.284 222 I C 0.285 176.407 176.117 0.008 0.000 1.124 222 I CA 0.209 61.514 61.300 0.010 0.000 1.417 222 I CB 1.009 39.015 38.000 0.011 0.000 1.396 222 I HN 0.354 nan 8.210 nan 0.000 0.571 223 T N 1.702 116.264 114.554 0.014 0.000 2.916 223 T HA 0.290 4.683 4.350 0.072 0.000 0.292 223 T C 0.626 175.336 174.700 0.016 0.000 1.064 223 T CA -0.853 61.254 62.100 0.011 0.000 1.011 223 T CB 1.671 70.546 68.868 0.012 0.000 1.152 223 T HN 0.548 nan 8.240 nan 0.000 0.510 224 D N 0.967 121.372 120.400 0.009 0.000 2.172 224 D HA -0.171 4.512 4.640 0.072 0.000 0.196 224 D C 1.357 177.676 176.300 0.033 0.000 0.999 224 D CA 1.577 55.584 54.000 0.010 0.000 0.856 224 D CB 0.011 40.812 40.800 0.002 0.000 0.934 224 D HN 0.635 nan 8.370 nan 0.000 0.453 225 D N 1.275 121.694 120.400 0.031 0.000 2.103 225 D HA -0.197 4.486 4.640 0.072 0.000 0.190 225 D C 2.123 178.457 176.300 0.057 0.000 0.997 225 D CA 1.083 55.106 54.000 0.039 0.000 0.833 225 D CB -0.483 40.334 40.800 0.028 0.000 0.961 225 D HN 0.411 nan 8.370 nan 0.000 0.447 226 Q N 0.029 119.861 119.800 0.055 0.000 2.135 226 Q HA -0.136 4.247 4.340 0.072 0.000 0.204 226 Q C 2.312 178.384 176.000 0.120 0.000 0.981 226 Q CA 0.635 56.479 55.803 0.068 0.000 0.856 226 Q CB -0.152 28.619 28.738 0.054 0.000 0.902 226 Q HN 0.160 nan 8.270 nan 0.000 0.425 227 L N 1.655 122.952 121.223 0.124 0.000 1.976 227 L HA -0.200 4.184 4.340 0.072 0.000 0.209 227 L C 2.092 179.150 176.870 0.313 0.000 1.071 227 L CA 2.029 56.989 54.840 0.199 0.000 0.746 227 L CB -0.761 41.325 42.059 0.045 0.000 0.890 227 L HN 0.265 nan 8.230 nan 0.000 0.432 228 D N -1.552 118.951 120.400 0.171 0.000 2.104 228 D HA -0.225 4.458 4.640 0.072 0.000 0.194 228 D C 1.607 178.013 176.300 0.178 0.000 0.994 228 D CA 1.937 56.040 54.000 0.171 0.000 0.830 228 D CB 0.194 41.049 40.800 0.091 0.000 0.959 228 D HN 0.382 nan 8.370 nan 0.000 0.452 229 T N 0.532 115.159 114.554 0.123 0.000 2.918 229 T HA -0.093 4.300 4.350 0.072 0.000 0.271 229 T C 1.901 176.646 174.700 0.075 0.000 1.104 229 T CA 0.595 62.742 62.100 0.078 0.000 1.114 229 T CB 0.053 68.954 68.868 0.055 0.000 0.855 229 T HN 0.301 nan 8.240 nan 0.000 0.518 230 I N -1.318 119.338 120.570 0.143 0.000 3.172 230 I HA 0.129 4.342 4.170 0.072 0.000 0.278 230 I C 1.395 177.488 176.117 -0.040 0.000 1.174 230 I CA 0.642 61.969 61.300 0.045 0.000 1.445 230 I CB 0.099 38.123 38.000 0.041 0.000 1.175 230 I HN 0.174 nan 8.210 nan 0.000 0.447 231 F N 0.716 120.789 119.950 0.206 0.000 2.374 231 F HA 0.208 4.779 4.527 0.073 0.000 0.291 231 F C 2.507 178.526 175.800 0.366 0.000 1.084 231 F CA 0.695 58.915 58.000 0.367 0.000 1.413 231 F CB -1.068 38.062 39.000 0.216 0.000 1.099 231 F HN -0.070 nan 8.300 nan 0.000 0.534 232 G N 0.110 109.110 108.800 0.334 0.000 2.527 232 G HA2 -0.307 3.696 3.960 0.072 0.000 0.219 232 G HA3 -0.307 3.696 3.960 0.072 0.000 0.219 232 G C 1.683 176.611 174.900 0.046 0.000 1.117 232 G CA 0.883 46.108 45.100 0.209 0.000 0.759 232 G HN 0.309 nan 8.290 nan 0.000 0.556 233 K N -0.608 119.731 120.400 -0.102 0.000 2.209 233 K HA -0.097 4.266 4.320 0.072 0.000 0.204 233 K C 1.328 177.492 176.600 -0.728 0.000 1.048 233 K CA 1.040 57.050 56.287 -0.463 0.000 0.940 233 K CB -0.172 31.905 32.500 -0.703 0.000 0.729 233 K HN 0.473 nan 8.250 nan 0.000 0.451 234 Y N -0.904 119.391 120.300 -0.008 0.000 2.467 234 Y HA 0.349 4.942 4.550 0.072 0.000 0.250 234 Y C 0.753 176.515 175.900 -0.230 0.000 1.155 234 Y CA 0.111 58.127 58.100 -0.142 0.000 1.249 234 Y CB 1.529 39.852 38.460 -0.228 0.000 1.146 234 Y HN 0.163 nan 8.280 nan 0.000 0.524 235 G N -0.685 108.129 108.800 0.024 0.000 2.361 235 G HA2 0.087 4.091 3.960 0.072 0.000 0.305 235 G HA3 0.087 4.091 3.960 0.072 0.000 0.305 235 G C -1.211 173.835 174.900 0.243 0.000 1.367 235 G CA -0.776 44.345 45.100 0.035 0.000 0.951 235 G HN -0.011 nan 8.290 nan 0.000 0.615 236 S N -0.737 115.080 115.700 0.196 0.000 2.575 236 S HA 0.250 4.763 4.470 0.072 0.000 0.295 236 S C 0.765 175.561 174.600 0.325 0.000 1.267 236 S CA -0.092 58.228 58.200 0.201 0.000 1.074 236 S CB -0.494 62.784 63.200 0.130 0.000 0.829 236 S HN 0.719 nan 8.310 nan 0.000 0.497 237 I N 6.927 127.624 120.570 0.213 0.000 2.316 237 I HA 0.135 4.349 4.170 0.072 0.000 0.286 237 I C 1.249 177.384 176.117 0.029 0.000 1.107 237 I CA -0.547 60.812 61.300 0.099 0.000 1.219 237 I CB 0.806 38.841 38.000 0.058 0.000 1.455 237 I HN 0.669 nan 8.210 nan 0.000 0.498 238 V N 3.406 123.339 119.914 0.033 0.000 3.330 238 V HA -0.078 4.085 4.120 0.072 0.000 0.273 238 V C 0.523 176.608 176.094 -0.015 0.000 1.179 238 V CA 1.046 63.355 62.300 0.015 0.000 1.174 238 V CB -1.287 30.551 31.823 0.026 0.000 0.794 238 V HN 0.998 nan 8.190 nan 0.000 0.527 239 Q N -0.680 119.091 119.800 -0.048 0.000 3.163 239 Q HA 0.317 4.701 4.340 0.072 0.000 0.182 239 Q C -1.686 174.261 176.000 -0.089 0.000 0.996 239 Q CA -0.846 54.927 55.803 -0.050 0.000 1.181 239 Q CB 0.164 28.883 28.738 -0.032 0.000 1.908 239 Q HN 0.528 nan 8.270 nan 0.000 0.577 240 K N 1.712 122.064 120.400 -0.080 0.000 2.259 240 K HA 0.624 4.987 4.320 0.072 0.000 0.249 240 K C -0.907 175.666 176.600 -0.046 0.000 0.942 240 K CA -0.814 55.407 56.287 -0.111 0.000 0.816 240 K CB 1.761 34.177 32.500 -0.141 0.000 1.155 240 K HN 0.637 nan 8.250 nan 0.000 0.428 241 N N 3.107 121.797 118.700 -0.016 0.000 2.607 241 N HA 0.250 5.034 4.740 0.072 0.000 0.271 241 N C -1.227 174.319 175.510 0.061 0.000 1.142 241 N CA -0.405 52.672 53.050 0.044 0.000 0.810 241 N CB 0.784 39.329 38.487 0.098 0.000 1.306 241 N HN 0.649 nan 8.380 nan 0.000 0.536 242 I N 3.703 124.284 120.570 0.019 0.000 2.363 242 I HA 0.123 4.337 4.170 0.072 0.000 0.292 242 I C -0.088 176.054 176.117 0.041 0.000 1.075 242 I CA -0.630 60.676 61.300 0.011 0.000 1.333 242 I CB 0.642 38.637 38.000 -0.008 0.000 1.415 242 I HN 0.341 nan 8.210 nan 0.000 0.502 243 L N 8.249 129.512 121.223 0.067 0.000 2.418 243 L HA 0.221 4.604 4.340 0.072 0.000 0.274 243 L C 0.636 177.533 176.870 0.044 0.000 1.135 243 L CA 0.691 55.581 54.840 0.083 0.000 0.870 243 L CB -0.353 41.786 42.059 0.134 0.000 1.154 243 L HN 0.512 nan 8.230 nan 0.000 0.462 244 R N 1.070 121.593 120.500 0.037 0.000 2.797 244 R HA 0.393 4.776 4.340 0.072 0.000 0.251 244 R C -0.574 175.741 176.300 0.025 0.000 1.107 244 R CA -1.078 55.036 56.100 0.024 0.000 1.084 244 R CB 1.030 31.340 30.300 0.017 0.000 1.205 244 R HN 0.484 nan 8.270 nan 0.000 0.515 245 D N 0.820 121.230 120.400 0.018 0.000 2.256 245 D HA 0.042 4.725 4.640 0.072 0.000 0.250 245 D C 0.341 176.650 176.300 0.014 0.000 1.093 245 D CA -0.131 53.879 54.000 0.017 0.000 0.882 245 D CB 1.199 42.006 40.800 0.013 0.000 1.185 245 D HN 0.232 nan 8.370 nan 0.000 0.437 246 K N 3.469 123.877 120.400 0.014 0.000 1.973 246 K HA -0.120 4.243 4.320 0.072 0.000 0.212 246 K C 1.841 178.446 176.600 0.008 0.000 1.047 246 K CA 0.623 56.916 56.287 0.011 0.000 0.937 246 K CB -0.868 31.638 32.500 0.010 0.000 0.721 246 K HN 0.488 nan 8.250 nan 0.000 0.440 247 L N 1.128 122.355 121.223 0.008 0.000 1.948 247 L HA -0.190 4.194 4.340 0.072 0.000 0.212 247 L C 2.075 178.948 176.870 0.006 0.000 1.074 247 L CA 1.966 56.810 54.840 0.006 0.000 0.753 247 L CB -0.559 41.503 42.059 0.006 0.000 0.888 247 L HN 0.216 nan 8.230 nan 0.000 0.432 248 T N -0.745 113.813 114.554 0.006 0.000 2.995 248 T HA 0.031 4.424 4.350 0.072 0.000 0.269 248 T C 1.306 176.010 174.700 0.006 0.000 1.091 248 T CA 0.944 63.048 62.100 0.006 0.000 1.128 248 T CB -0.205 68.666 68.868 0.006 0.000 0.891 248 T HN 0.759 nan 8.240 nan 0.000 0.492 249 G N 1.662 110.467 108.800 0.007 0.000 2.322 249 G HA2 -0.309 3.694 3.960 0.072 0.000 0.264 249 G HA3 -0.309 3.694 3.960 0.072 0.000 0.264 249 G C 0.398 175.302 174.900 0.007 0.000 0.992 249 G CA 0.130 45.235 45.100 0.007 0.000 0.624 249 G HN 0.375 nan 8.290 nan 0.000 0.543 250 R N 1.290 121.794 120.500 0.006 0.000 2.643 250 R HA 0.395 4.778 4.340 0.072 0.000 0.270 250 R C -1.887 174.417 176.300 0.007 0.000 1.061 250 R CA -1.799 54.304 56.100 0.005 0.000 1.107 250 R CB -0.162 30.141 30.300 0.004 0.000 0.999 250 R HN 0.250 nan 8.270 nan 0.000 0.460 251 P HA 0.261 nan 4.420 nan 0.000 0.302 251 P C -0.389 176.912 177.300 0.002 0.000 1.301 251 P CA -0.320 62.783 63.100 0.005 0.000 0.745 251 P CB 0.647 32.347 31.700 -0.000 0.000 1.331 252 R N -1.926 118.573 120.500 -0.002 0.000 3.018 252 R HA 0.575 4.958 4.340 0.072 0.000 0.243 252 R C 1.301 177.584 176.300 -0.027 0.000 1.315 252 R CA -0.763 55.333 56.100 -0.007 0.000 1.039 252 R CB 0.003 30.306 30.300 0.005 0.000 1.315 252 R HN 0.427 nan 8.270 nan 0.000 0.492 253 G N 0.140 108.917 108.800 -0.039 0.000 2.848 253 G HA2 0.109 4.112 3.960 0.072 0.000 0.208 253 G HA3 0.109 4.112 3.960 0.072 0.000 0.208 253 G C 0.300 175.125 174.900 -0.124 0.000 1.152 253 G CA 0.303 45.364 45.100 -0.064 0.000 0.789 253 G HN 0.256 nan 8.290 nan 0.000 0.531 254 V N -3.483 116.351 119.914 -0.133 0.000 2.994 254 V HA 0.997 5.160 4.120 0.072 0.000 0.318 254 V C -0.136 175.833 176.094 -0.208 0.000 1.085 254 V CA -0.689 61.455 62.300 -0.260 0.000 0.998 254 V CB 1.488 33.180 31.823 -0.218 0.000 1.063 254 V HN 0.732 nan 8.190 nan 0.000 0.447 255 A N 1.396 124.003 122.820 -0.356 0.000 2.490 255 A HA 0.813 5.176 4.320 0.072 0.000 0.292 255 A C -1.823 175.517 177.584 -0.406 0.000 1.047 255 A CA -0.558 51.353 52.037 -0.209 0.000 0.632 255 A CB 0.925 19.825 19.000 -0.167 0.000 1.323 255 A HN 0.942 nan 8.150 nan 0.000 0.448 256 F N -0.367 119.544 119.950 -0.065 0.000 2.520 256 F HA 0.667 5.238 4.527 0.074 0.000 0.322 256 F C 0.008 175.689 175.800 -0.199 0.000 1.103 256 F CA -0.546 57.423 58.000 -0.050 0.000 0.926 256 F CB 2.419 41.430 39.000 0.019 0.000 1.154 256 F HN 0.509 nan 8.300 nan 0.000 0.453 257 V N 3.350 123.201 119.914 -0.106 0.000 2.532 257 V HA 0.803 4.966 4.120 0.072 0.000 0.294 257 V C -0.899 175.052 176.094 -0.239 0.000 1.036 257 V CA -0.302 61.808 62.300 -0.317 0.000 0.876 257 V CB 1.250 32.613 31.823 -0.767 0.000 1.012 257 V HN 0.877 nan 8.190 nan 0.000 0.432 258 R N 5.002 125.398 120.500 -0.172 0.000 2.346 258 R HA 0.761 5.144 4.340 0.072 0.000 0.311 258 R C -1.073 175.141 176.300 -0.143 0.000 0.983 258 R CA -0.285 55.763 56.100 -0.087 0.000 0.880 258 R CB 0.914 31.210 30.300 -0.006 0.000 1.100 258 R HN 0.813 nan 8.270 nan 0.000 0.453 259 Y N 0.359 120.701 120.300 0.071 0.000 2.616 259 Y HA 0.299 4.892 4.550 0.072 0.000 0.389 259 Y C 1.738 177.667 175.900 0.049 0.000 1.342 259 Y CA 0.505 58.651 58.100 0.075 0.000 1.625 259 Y CB 0.964 39.483 38.460 0.098 0.000 1.685 259 Y HN 0.788 nan 8.280 nan 0.000 0.650 260 N N -1.012 117.851 118.700 0.273 0.000 2.606 260 N HA 0.108 4.892 4.740 0.072 0.000 0.208 260 N C -0.594 174.973 175.510 0.096 0.000 1.046 260 N CA 0.638 53.767 53.050 0.132 0.000 0.891 260 N CB 0.141 38.691 38.487 0.104 0.000 1.344 260 N HN 0.445 nan 8.380 nan 0.000 0.437 261 K N 0.024 120.478 120.400 0.090 0.000 2.206 261 K HA 0.661 5.024 4.320 0.072 0.000 0.264 261 K C 0.753 177.388 176.600 0.058 0.000 0.967 261 K CA 0.021 56.338 56.287 0.050 0.000 0.844 261 K CB 0.412 32.923 32.500 0.018 0.000 1.099 261 K HN 0.404 nan 8.250 nan 0.000 0.441 262 R N 0.867 121.399 120.500 0.054 0.000 2.303 262 R HA -0.014 4.369 4.340 0.072 0.000 0.225 262 R C 2.301 178.617 176.300 0.027 0.000 1.114 262 R CA 2.389 58.525 56.100 0.059 0.000 1.007 262 R CB -1.547 28.782 30.300 0.047 0.000 0.861 262 R HN 1.071 nan 8.270 nan 0.000 0.471 263 E N 1.398 121.600 120.200 0.002 0.000 2.072 263 E HA -0.185 4.208 4.350 0.072 0.000 0.190 263 E C 1.961 178.521 176.600 -0.068 0.000 0.982 263 E CA 1.295 57.682 56.400 -0.022 0.000 0.803 263 E CB -0.365 29.325 29.700 -0.016 0.000 0.755 263 E HN 0.894 nan 8.360 nan 0.000 0.453 264 E N 0.408 120.529 120.200 -0.132 0.000 2.028 264 E HA 0.061 4.454 4.350 0.072 0.000 0.191 264 E C 2.534 178.900 176.600 -0.390 0.000 0.988 264 E CA 0.925 57.144 56.400 -0.302 0.000 0.799 264 E CB -0.283 29.094 29.700 -0.538 0.000 0.755 264 E HN 0.487 nan 8.360 nan 0.000 0.447 265 A N 1.536 124.205 122.820 -0.253 0.000 1.884 265 A HA -0.316 4.047 4.320 0.072 0.000 0.219 265 A C 2.246 179.843 177.584 0.021 0.000 1.197 265 A CA 1.801 53.906 52.037 0.113 0.000 0.637 265 A CB -0.581 18.575 19.000 0.260 0.000 0.827 265 A HN 0.121 nan 8.150 nan 0.000 0.450 266 Q N -0.805 118.986 119.800 -0.014 0.000 2.124 266 Q HA -0.161 4.222 4.340 0.072 0.000 0.202 266 Q C 2.012 177.971 176.000 -0.068 0.000 0.977 266 Q CA 1.755 57.544 55.803 -0.023 0.000 0.850 266 Q CB -0.395 28.336 28.738 -0.011 0.000 0.901 266 Q HN 0.874 nan 8.270 nan 0.000 0.429 267 E N -0.535 119.611 120.200 -0.091 0.000 2.150 267 E HA -0.126 4.267 4.350 0.072 0.000 0.193 267 E C 1.659 178.096 176.600 -0.272 0.000 0.985 267 E CA 0.771 57.117 56.400 -0.090 0.000 0.814 267 E CB 0.146 29.853 29.700 0.011 0.000 0.752 267 E HN 0.283 nan 8.360 nan 0.000 0.466 268 A N 1.328 123.917 122.820 -0.384 0.000 1.855 268 A HA -0.148 4.215 4.320 0.072 0.000 0.215 268 A C 2.146 179.511 177.584 -0.365 0.000 1.191 268 A CA 1.231 52.872 52.037 -0.659 0.000 0.613 268 A CB -0.658 18.237 19.000 -0.175 0.000 0.829 268 A HN 0.286 nan 8.150 nan 0.000 0.442 269 I N 0.268 120.752 120.570 -0.143 0.000 2.264 269 I HA -0.280 3.933 4.170 0.072 0.000 0.248 269 I C 3.164 179.222 176.117 -0.098 0.000 1.111 269 I CA 1.408 62.661 61.300 -0.078 0.000 1.382 269 I CB -0.392 37.599 38.000 -0.014 0.000 1.060 269 I HN 0.469 nan 8.210 nan 0.000 0.418 270 S N 0.853 116.489 115.700 -0.107 0.000 2.357 270 S HA -0.020 4.493 4.470 0.072 0.000 0.221 270 S C 2.273 176.813 174.600 -0.100 0.000 1.031 270 S CA 1.364 59.516 58.200 -0.080 0.000 0.982 270 S CB -0.511 62.654 63.200 -0.058 0.000 0.853 270 S HN 0.389 nan 8.310 nan 0.000 0.458 271 A N 1.232 123.953 122.820 -0.164 0.000 1.828 271 A HA 0.083 4.446 4.320 0.072 0.000 0.215 271 A C 2.108 179.596 177.584 -0.159 0.000 1.203 271 A CA 1.548 53.488 52.037 -0.161 0.000 0.614 271 A CB -0.854 17.987 19.000 -0.264 0.000 0.844 271 A HN 0.512 nan 8.150 nan 0.000 0.445 272 L N 0.302 121.371 121.223 -0.256 0.000 2.465 272 L HA -0.039 4.345 4.340 0.072 0.000 0.224 272 L C 0.153 176.958 176.870 -0.107 0.000 1.145 272 L CA -0.169 54.554 54.840 -0.195 0.000 0.834 272 L CB -0.710 41.168 42.059 -0.302 0.000 0.944 272 L HN 0.304 nan 8.230 nan 0.000 0.451 273 N N 2.724 121.374 118.700 -0.084 0.000 2.438 273 N HA -0.015 4.768 4.740 0.072 0.000 0.267 273 N C -0.485 175.000 175.510 -0.042 0.000 1.222 273 N CA 0.436 53.455 53.050 -0.052 0.000 0.930 273 N CB 0.127 38.591 38.487 -0.040 0.000 1.083 273 N HN 0.308 nan 8.380 nan 0.000 0.476 274 N N -0.273 118.406 118.700 -0.035 0.000 2.623 274 N HA -0.161 4.622 4.740 0.072 0.000 0.271 274 N C -0.012 175.481 175.510 -0.028 0.000 1.206 274 N CA -0.436 52.597 53.050 -0.028 0.000 0.666 274 N CB -1.026 37.448 38.487 -0.022 0.000 0.887 274 N HN 0.194 nan 8.380 nan 0.000 0.554 284 L N -0.244 120.963 121.223 -0.027 0.000 4.684 284 L HA 0.225 4.609 4.340 0.072 0.000 0.218 284 L C -1.566 175.281 176.870 -0.039 0.000 1.048 284 L CA -0.101 54.718 54.840 -0.034 0.000 0.929 284 L CB 0.989 43.033 42.059 -0.025 0.000 1.404 284 L HN 0.747 nan 8.230 nan 0.000 0.319 285 S N 1.318 116.986 115.700 -0.053 0.000 2.614 285 S HA 0.799 5.312 4.470 0.072 0.000 0.275 285 S C -0.663 173.901 174.600 -0.062 0.000 1.161 285 S CA -0.522 57.648 58.200 -0.050 0.000 0.969 285 S CB 2.589 65.761 63.200 -0.047 0.000 1.059 285 S HN 0.625 nan 8.310 nan 0.000 0.482 286 V N -0.463 119.435 119.914 -0.027 0.000 2.769 286 V HA 1.105 5.269 4.120 0.072 0.000 0.312 286 V C -0.162 175.948 176.094 0.027 0.000 1.061 286 V CA -0.509 61.791 62.300 0.001 0.000 0.931 286 V CB 0.951 32.802 31.823 0.046 0.000 1.010 286 V HN 1.283 nan 8.190 nan 0.000 0.433 287 R N 2.474 123.011 120.500 0.061 0.000 2.855 287 R HA 0.739 5.122 4.340 0.072 0.000 0.274 287 R C -1.691 174.681 176.300 0.120 0.000 0.997 287 R CA -0.208 55.941 56.100 0.082 0.000 0.856 287 R CB 0.001 30.348 30.300 0.078 0.000 1.378 287 R HN 0.914 nan 8.270 nan 0.000 0.462 288 L N 1.085 122.375 121.223 0.113 0.000 2.448 288 L HA 0.836 5.219 4.340 0.072 0.000 0.258 288 L C 1.797 178.750 176.870 0.138 0.000 1.104 288 L CA -0.164 54.753 54.840 0.128 0.000 0.800 288 L CB 0.738 42.854 42.059 0.095 0.000 1.241 288 L HN 1.283 nan 8.230 nan 0.000 0.472 289 A N 0.000 122.907 122.820 0.144 0.000 2.254 289 A HA 0.000 4.363 4.320 0.072 0.000 0.244 289 A CA 0.000 52.105 52.037 0.114 0.000 0.836 289 A CB 0.000 19.042 19.000 0.070 0.000 0.831 289 A HN 0.000 nan 8.150 nan 0.000 0.486