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 3ix7_1_A DATA FIRST_RESID 138 DATA SEQUENCE APRGGKVLDT SVLVDGRVAE VAAVGFLEGP LWVPHFVLKE LQHFADSQDP DATA SEQUENCE LRRAKGRRGL ETLERLREAA PLEVLETTPK GESVDEKLLF LARDLEAALV DATA SEQUENCE TNDHALLQXA RIYGVKALSI QALAQALRPQ L 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 138 A HA 0.000 nan 4.320 nan 0.000 0.244 138 A C 0.000 177.605 177.584 0.034 0.000 1.274 138 A CA 0.000 52.054 52.037 0.029 0.000 0.836 138 A CB 0.000 19.016 19.000 0.027 0.000 0.831 139 P HA 0.231 nan 4.420 nan 0.000 0.260 139 P C -0.088 177.245 177.300 0.054 0.000 1.185 139 P CA 0.350 63.480 63.100 0.050 0.000 0.763 139 P CB 0.324 32.059 31.700 0.058 0.000 0.776 140 R N 1.681 122.215 120.500 0.056 0.000 2.359 140 R HA 0.153 4.493 4.340 0.001 0.000 0.231 140 R C 1.604 177.953 176.300 0.082 0.000 0.913 140 R CA 0.212 56.346 56.100 0.056 0.000 1.075 140 R CB 0.347 30.673 30.300 0.044 0.000 1.087 140 R HN 0.538 nan 8.270 nan 0.000 0.515 141 G N 0.420 109.287 108.800 0.113 0.000 3.284 141 G HA2 0.368 4.329 3.960 0.001 0.000 0.236 141 G HA3 0.368 4.329 3.960 0.001 0.000 0.236 141 G C 0.572 175.656 174.900 0.308 0.000 1.158 141 G CA 0.361 45.573 45.100 0.186 0.000 0.774 141 G HN 0.444 nan 8.290 nan 0.000 0.545 142 G N -0.021 108.892 108.800 0.189 0.000 2.472 142 G HA2 -0.099 3.861 3.960 0.001 0.000 0.205 142 G HA3 -0.099 3.861 3.960 0.001 0.000 0.205 142 G C -0.743 174.247 174.900 0.149 0.000 1.270 142 G CA -0.612 44.568 45.100 0.133 0.000 0.974 142 G HN 0.502 nan 8.290 nan 0.000 0.542 143 K N -1.013 119.450 120.400 0.104 0.000 2.422 143 K HA 0.661 4.982 4.320 0.001 0.000 0.251 143 K C -0.868 175.865 176.600 0.221 0.000 0.933 143 K CA -0.821 55.541 56.287 0.125 0.000 0.798 143 K CB 3.006 35.526 32.500 0.033 0.000 1.238 143 K HN 0.481 nan 8.250 nan 0.000 0.428 144 V N 3.997 124.032 119.914 0.201 0.000 2.398 144 V HA 0.405 4.525 4.120 0.001 0.000 0.286 144 V C -0.564 175.575 176.094 0.076 0.000 1.026 144 V CA -0.828 61.581 62.300 0.182 0.000 0.868 144 V CB 1.113 33.020 31.823 0.140 0.000 0.982 144 V HN 0.544 nan 8.190 nan 0.000 0.443 145 L N 5.322 126.571 121.223 0.044 0.000 2.307 145 L HA 0.573 4.913 4.340 0.001 0.000 0.284 145 L C -0.069 176.785 176.870 -0.026 0.000 1.023 145 L CA -0.688 54.154 54.840 0.003 0.000 0.810 145 L CB 1.727 43.779 42.059 -0.011 0.000 1.231 145 L HN 0.721 nan 8.230 nan 0.000 0.423 146 D N 0.641 121.032 120.400 -0.015 0.000 2.529 146 D HA 0.166 4.806 4.640 0.001 0.000 0.273 146 D C 0.751 177.040 176.300 -0.018 0.000 1.197 146 D CA -0.541 53.450 54.000 -0.016 0.000 1.070 146 D CB 0.671 41.486 40.800 0.026 0.000 1.134 146 D HN 0.356 nan 8.370 nan 0.000 0.590 147 T N -0.442 114.113 114.554 0.002 0.000 2.708 147 T HA -0.161 4.189 4.350 0.001 0.000 0.266 147 T C 1.912 176.646 174.700 0.057 0.000 1.037 147 T CA 2.582 64.691 62.100 0.015 0.000 1.146 147 T CB -0.557 68.328 68.868 0.028 0.000 0.865 147 T HN 0.621 nan 8.240 nan 0.000 0.435 148 S N 1.135 116.876 115.700 0.067 0.000 2.382 148 S HA -0.081 4.390 4.470 0.001 0.000 0.228 148 S C 2.173 176.802 174.600 0.048 0.000 1.027 148 S CA 1.118 59.360 58.200 0.071 0.000 0.991 148 S CB -0.993 62.246 63.200 0.065 0.000 0.823 148 S HN 0.261 nan 8.310 nan 0.000 0.469 149 V N 1.695 121.626 119.914 0.028 0.000 2.427 149 V HA -0.031 4.089 4.120 0.001 0.000 0.248 149 V C 2.314 178.419 176.094 0.018 0.000 1.051 149 V CA 1.634 63.944 62.300 0.017 0.000 1.048 149 V CB -0.584 31.241 31.823 0.003 0.000 0.666 149 V HN 0.593 nan 8.190 nan 0.000 0.456 150 L N -0.875 120.358 121.223 0.017 0.000 2.056 150 L HA -0.112 4.229 4.340 0.001 0.000 0.207 150 L C 2.477 179.368 176.870 0.033 0.000 1.078 150 L CA 1.333 56.182 54.840 0.015 0.000 0.749 150 L CB -0.713 41.347 42.059 0.001 0.000 0.901 150 L HN 0.208 nan 8.230 nan 0.000 0.433 151 V N 0.176 120.124 119.914 0.057 0.000 2.515 151 V HA -0.304 3.817 4.120 0.001 0.000 0.250 151 V C 2.134 178.257 176.094 0.048 0.000 1.058 151 V CA 2.107 64.450 62.300 0.072 0.000 1.064 151 V CB -0.510 31.381 31.823 0.114 0.000 0.675 151 V HN 0.518 nan 8.190 nan 0.000 0.461 152 D N -0.537 119.888 120.400 0.041 0.000 2.144 152 D HA -0.038 4.603 4.640 0.001 0.000 0.199 152 D C 1.859 178.172 176.300 0.023 0.000 0.984 152 D CA 1.799 55.818 54.000 0.031 0.000 0.834 152 D CB -0.058 40.761 40.800 0.032 0.000 0.955 152 D HN 0.428 nan 8.370 nan 0.000 0.465 153 G N -0.009 108.804 108.800 0.020 0.000 2.417 153 G HA2 -0.455 3.505 3.960 0.001 0.000 0.233 153 G HA3 -0.455 3.505 3.960 0.001 0.000 0.233 153 G C 1.403 176.309 174.900 0.010 0.000 1.103 153 G CA 0.430 45.539 45.100 0.014 0.000 0.647 153 G HN 0.386 nan 8.290 nan 0.000 0.512 154 R N 0.400 120.905 120.500 0.010 0.000 2.170 154 R HA 0.058 4.398 4.340 0.001 0.000 0.242 154 R C 2.547 178.850 176.300 0.006 0.000 1.145 154 R CA 1.400 57.504 56.100 0.006 0.000 0.984 154 R CB -0.518 29.784 30.300 0.004 0.000 0.869 154 R HN 0.574 nan 8.270 nan 0.000 0.455 155 V N 0.954 120.872 119.914 0.007 0.000 2.568 155 V HA -0.260 3.860 4.120 0.001 0.000 0.253 155 V C 2.080 178.179 176.094 0.008 0.000 1.072 155 V CA 2.010 64.314 62.300 0.007 0.000 1.084 155 V CB -0.361 31.464 31.823 0.003 0.000 0.676 155 V HN 0.430 nan 8.190 nan 0.000 0.469 156 A N -0.510 122.313 122.820 0.005 0.000 1.872 156 A HA -0.124 4.197 4.320 0.001 0.000 0.214 156 A C 2.079 179.670 177.584 0.011 0.000 1.187 156 A CA 1.429 53.469 52.037 0.004 0.000 0.614 156 A CB -0.512 18.489 19.000 0.002 0.000 0.826 156 A HN 0.580 nan 8.150 nan 0.000 0.442 157 E N 0.184 120.390 120.200 0.011 0.000 2.097 157 E HA -0.153 4.197 4.350 0.001 0.000 0.196 157 E C 2.182 178.800 176.600 0.030 0.000 1.000 157 E CA 1.467 57.876 56.400 0.015 0.000 0.804 157 E CB -0.857 28.847 29.700 0.007 0.000 0.740 157 E HN 0.405 nan 8.360 nan 0.000 0.454 158 V N 1.586 121.519 119.914 0.031 0.000 2.307 158 V HA -0.214 3.907 4.120 0.001 0.000 0.245 158 V C 2.457 178.612 176.094 0.102 0.000 1.045 158 V CA 1.779 64.115 62.300 0.061 0.000 1.024 158 V CB -0.912 30.937 31.823 0.044 0.000 0.651 158 V HN 0.264 nan 8.190 nan 0.000 0.449 159 A N 0.050 122.904 122.820 0.057 0.000 1.933 159 A HA -0.041 4.280 4.320 0.001 0.000 0.218 159 A C 2.246 179.851 177.584 0.035 0.000 1.175 159 A CA 1.821 53.881 52.037 0.039 0.000 0.628 159 A CB -0.621 18.382 19.000 0.005 0.000 0.814 159 A HN 0.593 nan 8.150 nan 0.000 0.444 160 A N -0.384 122.457 122.820 0.035 0.000 2.235 160 A HA 0.282 4.603 4.320 0.001 0.000 0.208 160 A C 1.616 179.227 177.584 0.044 0.000 1.172 160 A CA 1.260 53.312 52.037 0.025 0.000 0.786 160 A CB -0.556 18.455 19.000 0.017 0.000 0.804 160 A HN 1.139 nan 8.150 nan 0.000 0.479 161 V N -5.516 114.451 119.914 0.088 0.000 3.477 161 V HA 0.597 4.718 4.120 0.001 0.000 0.297 161 V C 1.056 177.241 176.094 0.151 0.000 1.433 161 V CA 0.545 62.925 62.300 0.134 0.000 1.052 161 V CB -0.447 31.478 31.823 0.170 0.000 0.895 161 V HN 1.209 nan 8.190 nan 0.000 0.438 162 G N 0.436 109.283 108.800 0.078 0.000 2.163 162 G HA2 -0.238 3.723 3.960 0.001 0.000 0.213 162 G HA3 -0.238 3.723 3.960 0.001 0.000 0.213 162 G C -0.063 174.726 174.900 -0.185 0.000 0.991 162 G CA 0.228 45.275 45.100 -0.089 0.000 0.653 162 G HN 0.506 nan 8.290 nan 0.000 0.518 163 F N -0.237 119.703 119.950 -0.017 0.000 2.708 163 F HA 0.604 5.131 4.527 0.001 0.000 0.300 163 F C 0.731 176.521 175.800 -0.018 0.000 1.118 163 F CA -0.307 57.685 58.000 -0.014 0.000 1.307 163 F CB 1.050 40.044 39.000 -0.010 0.000 0.986 163 F HN 0.126 nan 8.300 nan 0.000 0.522 164 L N 1.051 122.333 121.223 0.097 0.000 2.433 164 L HA 0.385 4.726 4.340 0.001 0.000 0.256 164 L C -0.256 176.609 176.870 -0.009 0.000 1.063 164 L CA -0.146 54.721 54.840 0.045 0.000 0.922 164 L CB 0.447 42.525 42.059 0.032 0.000 1.238 164 L HN -0.040 nan 8.230 nan 0.000 0.466 165 E N 1.602 121.792 120.200 -0.016 0.000 2.313 165 E HA 0.451 4.802 4.350 0.001 0.000 0.276 165 E C 0.357 176.921 176.600 -0.060 0.000 1.031 165 E CA 0.085 56.457 56.400 -0.045 0.000 0.857 165 E CB 1.087 30.762 29.700 -0.041 0.000 1.040 165 E HN 0.702 nan 8.360 nan 0.000 0.408 166 G N 3.194 111.938 108.800 -0.094 0.000 2.509 166 G HA2 0.292 4.253 3.960 0.001 0.000 0.269 166 G HA3 0.292 4.253 3.960 0.001 0.000 0.269 166 G C -2.214 172.600 174.900 -0.143 0.000 1.416 166 G CA -0.811 44.193 45.100 -0.160 0.000 1.052 166 G HN 0.394 nan 8.290 nan 0.000 0.542 167 P HA 0.213 nan 4.420 nan 0.000 0.269 167 P C -0.650 176.217 177.300 -0.723 0.000 1.215 167 P CA 0.048 62.837 63.100 -0.518 0.000 0.780 167 P CB 0.882 32.145 31.700 -0.729 0.000 0.898 168 L N 1.833 122.626 121.223 -0.717 0.000 2.309 168 L HA 0.464 4.805 4.340 0.001 0.000 0.282 168 L C -0.287 176.210 176.870 -0.622 0.000 1.036 168 L CA -0.525 53.994 54.840 -0.535 0.000 0.806 168 L CB 0.839 42.742 42.059 -0.260 0.000 1.220 168 L HN 0.404 nan 8.230 nan 0.000 0.429 169 W N 2.644 123.927 121.300 -0.027 0.000 2.656 169 W HA 0.668 5.328 4.660 0.001 0.000 0.327 169 W C -1.041 175.441 176.519 -0.062 0.000 1.041 169 W CA -0.895 56.429 57.345 -0.035 0.000 1.229 169 W CB 2.000 31.447 29.460 -0.023 0.000 1.397 169 W HN 0.012 nan 8.180 nan 0.000 0.479 170 V N 4.070 124.084 119.914 0.167 0.000 2.483 170 V HA 0.390 4.510 4.120 0.001 0.000 0.297 170 V C -2.223 173.842 176.094 -0.049 0.000 1.027 170 V CA -2.461 59.842 62.300 0.004 0.000 0.855 170 V CB 1.827 33.627 31.823 -0.038 0.000 0.995 170 V HN 0.259 nan 8.190 nan 0.000 0.424 171 P HA 0.140 nan 4.420 nan 0.000 0.271 171 P C 0.913 177.997 177.300 -0.360 0.000 1.216 171 P CA -0.049 62.854 63.100 -0.328 0.000 0.776 171 P CB 0.381 31.552 31.700 -0.883 0.000 0.881 172 H N 3.608 122.555 119.070 -0.205 0.000 2.325 172 H HA -0.246 4.310 4.556 0.001 0.000 0.293 172 H C 1.456 176.716 175.328 -0.113 0.000 1.106 172 H CA 2.281 58.263 56.048 -0.111 0.000 1.247 172 H CB -1.512 28.246 29.762 -0.006 0.000 1.359 172 H HN 0.493 nan 8.280 nan 0.000 0.488 173 F N 1.317 120.667 119.950 -0.999 0.000 2.269 173 F HA 0.026 4.553 4.527 0.001 0.000 0.301 173 F C 2.313 177.934 175.800 -0.299 0.000 1.082 173 F CA 0.710 58.339 58.000 -0.619 0.000 1.360 173 F CB -1.134 37.529 39.000 -0.562 0.000 1.041 173 F HN 0.015 nan 8.300 nan 0.000 0.512 174 V N 0.846 120.347 119.914 -0.688 0.000 2.323 174 V HA -0.209 3.912 4.120 0.001 0.000 0.244 174 V C 2.491 178.428 176.094 -0.262 0.000 1.041 174 V CA 1.583 63.648 62.300 -0.392 0.000 1.025 174 V CB -0.626 30.939 31.823 -0.431 0.000 0.656 174 V HN 0.465 nan 8.190 nan 0.000 0.451 175 L N 0.452 121.530 121.223 -0.242 0.000 2.012 175 L HA -0.181 4.160 4.340 0.001 0.000 0.210 175 L C 2.426 179.181 176.870 -0.193 0.000 1.073 175 L CA 2.003 56.741 54.840 -0.170 0.000 0.748 175 L CB -0.777 41.214 42.059 -0.113 0.000 0.891 175 L HN 0.220 nan 8.230 nan 0.000 0.431 176 K N -0.506 119.778 120.400 -0.195 0.000 2.074 176 K HA -0.276 4.044 4.320 0.001 0.000 0.209 176 K C 2.087 178.467 176.600 -0.366 0.000 1.048 176 K CA 1.960 58.091 56.287 -0.260 0.000 0.926 176 K CB -0.283 32.136 32.500 -0.133 0.000 0.713 176 K HN 0.541 nan 8.250 nan 0.000 0.444 177 E N 1.220 121.264 120.200 -0.260 0.000 2.106 177 E HA -0.146 4.205 4.350 0.001 0.000 0.192 177 E C 2.024 178.227 176.600 -0.661 0.000 0.984 177 E CA 0.623 56.794 56.400 -0.381 0.000 0.806 177 E CB 0.039 29.523 29.700 -0.359 0.000 0.750 177 E HN 0.217 nan 8.360 nan 0.000 0.458 178 L N 0.432 121.393 121.223 -0.437 0.000 2.093 178 L HA -0.199 4.141 4.340 0.001 0.000 0.208 178 L C 2.665 179.447 176.870 -0.146 0.000 1.085 178 L CA 1.255 55.927 54.840 -0.281 0.000 0.755 178 L CB -0.358 41.621 42.059 -0.134 0.000 0.904 178 L HN 0.220 nan 8.230 nan 0.000 0.435 179 Q N -1.040 118.642 119.800 -0.197 0.000 2.084 179 Q HA -0.194 4.147 4.340 0.001 0.000 0.202 179 Q C 2.265 178.214 176.000 -0.085 0.000 0.978 179 Q CA 1.248 56.959 55.803 -0.153 0.000 0.844 179 Q CB -0.130 28.475 28.738 -0.220 0.000 0.898 179 Q HN 0.543 nan 8.270 nan 0.000 0.426 180 H N -0.277 118.771 119.070 -0.037 0.000 2.321 180 H HA -0.128 4.428 4.556 0.001 0.000 0.300 180 H C 1.995 177.430 175.328 0.179 0.000 1.087 180 H CA 1.120 57.190 56.048 0.038 0.000 1.319 180 H CB -0.366 29.404 29.762 0.012 0.000 1.379 180 H HN 0.207 nan 8.280 nan 0.000 0.501 181 F N 1.028 121.052 119.950 0.124 0.000 2.065 181 F HA -0.185 4.343 4.527 0.001 0.000 0.298 181 F C 2.846 178.676 175.800 0.050 0.000 1.112 181 F CA 0.897 58.939 58.000 0.071 0.000 1.212 181 F CB -1.340 37.688 39.000 0.047 0.000 0.975 181 F HN 0.156 nan 8.300 nan 0.000 0.476 182 A N -0.404 122.560 122.820 0.240 0.000 1.978 182 A HA -0.188 4.132 4.320 0.001 0.000 0.220 182 A C 1.753 179.400 177.584 0.105 0.000 1.170 182 A CA 2.033 54.149 52.037 0.131 0.000 0.636 182 A CB -0.715 18.333 19.000 0.080 0.000 0.810 182 A HN 0.299 nan 8.150 nan 0.000 0.448 183 D N -0.540 119.934 120.400 0.124 0.000 2.349 183 D HA 0.097 4.737 4.640 0.001 0.000 0.215 183 D C 0.870 177.232 176.300 0.103 0.000 1.016 183 D CA 0.399 54.462 54.000 0.105 0.000 0.870 183 D CB -0.066 40.806 40.800 0.119 0.000 0.917 183 D HN 0.310 nan 8.370 nan 0.000 0.524 184 S N 0.432 116.204 115.700 0.120 0.000 2.573 184 S HA -0.040 4.430 4.470 0.001 0.000 0.277 184 S C 1.434 176.065 174.600 0.053 0.000 1.346 184 S CA -0.278 57.976 58.200 0.091 0.000 1.034 184 S CB 0.906 64.163 63.200 0.094 0.000 0.879 184 S HN -0.026 nan 8.310 nan 0.000 0.528 185 Q N 1.295 121.116 119.800 0.036 0.000 2.224 185 Q HA -0.039 4.302 4.340 0.001 0.000 0.203 185 Q C 0.145 176.152 176.000 0.011 0.000 0.970 185 Q CA 0.818 56.634 55.803 0.022 0.000 0.865 185 Q CB -0.483 28.264 28.738 0.015 0.000 0.922 185 Q HN 0.766 nan 8.270 nan 0.000 0.445 186 D N 0.630 121.033 120.400 0.005 0.000 2.313 186 D HA 0.103 4.743 4.640 0.001 0.000 0.239 186 D C -1.953 174.338 176.300 -0.014 0.000 1.142 186 D CA -2.283 51.711 54.000 -0.011 0.000 0.847 186 D CB 1.527 42.311 40.800 -0.026 0.000 1.082 186 D HN -0.202 nan 8.370 nan 0.000 0.480 187 P HA -0.100 nan 4.420 nan 0.000 0.219 187 P C 1.285 178.573 177.300 -0.021 0.000 1.146 187 P CA 0.965 64.059 63.100 -0.010 0.000 0.808 187 P CB 0.215 31.910 31.700 -0.009 0.000 0.779 188 L N -1.563 119.636 121.223 -0.039 0.000 2.209 188 L HA 0.018 4.359 4.340 0.001 0.000 0.207 188 L C 2.608 179.418 176.870 -0.100 0.000 1.094 188 L CA 0.893 55.698 54.840 -0.059 0.000 0.790 188 L CB -0.609 41.413 42.059 -0.062 0.000 0.932 188 L HN -0.114 nan 8.230 nan 0.000 0.447 189 R N 0.325 120.750 120.500 -0.126 0.000 2.096 189 R HA -0.105 4.236 4.340 0.001 0.000 0.235 189 R C 2.444 178.702 176.300 -0.070 0.000 1.127 189 R CA 1.105 57.079 56.100 -0.210 0.000 0.968 189 R CB -0.202 29.988 30.300 -0.183 0.000 0.861 189 R HN 0.380 nan 8.270 nan 0.000 0.440 190 R N 0.208 120.705 120.500 -0.005 0.000 2.073 190 R HA -0.074 4.267 4.340 0.001 0.000 0.234 190 R C 2.344 178.667 176.300 0.039 0.000 1.134 190 R CA 1.374 57.499 56.100 0.043 0.000 0.952 190 R CB -0.413 29.906 30.300 0.033 0.000 0.850 190 R HN 0.181 nan 8.270 nan 0.000 0.433 191 A N 1.688 124.514 122.820 0.010 0.000 1.908 191 A HA -0.211 4.109 4.320 0.001 0.000 0.218 191 A C 2.003 179.602 177.584 0.024 0.000 1.181 191 A CA 1.505 53.549 52.037 0.011 0.000 0.627 191 A CB -0.326 18.671 19.000 -0.004 0.000 0.818 191 A HN 0.223 nan 8.150 nan 0.000 0.445 192 K N -0.975 119.429 120.400 0.007 0.000 2.057 192 K HA -0.109 4.211 4.320 0.001 0.000 0.207 192 K C 2.182 178.881 176.600 0.164 0.000 1.049 192 K CA 1.102 57.418 56.287 0.048 0.000 0.931 192 K CB -0.478 31.992 32.500 -0.051 0.000 0.714 192 K HN 0.483 nan 8.250 nan 0.000 0.440 193 G N 1.180 110.114 108.800 0.224 0.000 2.421 193 G HA2 -0.293 3.668 3.960 0.001 0.000 0.216 193 G HA3 -0.293 3.668 3.960 0.001 0.000 0.216 193 G C 1.551 176.524 174.900 0.122 0.000 1.171 193 G CA 0.838 46.093 45.100 0.257 0.000 0.775 193 G HN 0.207 nan 8.290 nan 0.000 0.543 194 R N -0.022 120.530 120.500 0.086 0.000 2.073 194 R HA 0.012 4.352 4.340 0.001 0.000 0.234 194 R C 2.654 178.979 176.300 0.043 0.000 1.134 194 R CA 1.569 57.699 56.100 0.051 0.000 0.952 194 R CB -0.289 30.034 30.300 0.038 0.000 0.850 194 R HN 0.329 nan 8.270 nan 0.000 0.433 195 R N -0.745 119.784 120.500 0.048 0.000 2.073 195 R HA -0.100 4.241 4.340 0.001 0.000 0.234 195 R C 2.165 178.488 176.300 0.039 0.000 1.134 195 R CA 1.831 57.953 56.100 0.038 0.000 0.952 195 R CB -0.598 29.724 30.300 0.036 0.000 0.850 195 R HN 0.410 nan 8.270 nan 0.000 0.433 196 G N 0.643 109.478 108.800 0.057 0.000 2.418 196 G HA2 -0.222 3.738 3.960 0.001 0.000 0.217 196 G HA3 -0.222 3.738 3.960 0.001 0.000 0.217 196 G C 1.436 176.345 174.900 0.016 0.000 1.158 196 G CA 0.653 45.778 45.100 0.042 0.000 0.771 196 G HN 0.231 nan 8.290 nan 0.000 0.545 197 L N 0.121 121.354 121.223 0.017 0.000 2.042 197 L HA -0.077 4.263 4.340 0.001 0.000 0.210 197 L C 2.736 179.606 176.870 -0.000 0.000 1.076 197 L CA 1.635 56.475 54.840 -0.000 0.000 0.749 197 L CB -0.396 41.664 42.059 0.002 0.000 0.893 197 L HN 0.344 nan 8.230 nan 0.000 0.432 198 E N -0.176 120.028 120.200 0.008 0.000 2.077 198 E HA -0.208 4.143 4.350 0.001 0.000 0.193 198 E C 2.000 178.600 176.600 0.001 0.000 0.989 198 E CA 1.875 58.278 56.400 0.005 0.000 0.800 198 E CB 0.084 29.790 29.700 0.010 0.000 0.746 198 E HN 0.362 nan 8.360 nan 0.000 0.452 199 T N 1.256 115.812 114.554 0.003 0.000 2.746 199 T HA -0.167 4.183 4.350 0.001 0.000 0.267 199 T C 1.753 176.447 174.700 -0.010 0.000 1.039 199 T CA 1.144 63.244 62.100 -0.001 0.000 1.142 199 T CB -0.277 68.594 68.868 0.004 0.000 0.866 199 T HN 0.128 nan 8.240 nan 0.000 0.444 200 L N 1.429 122.644 121.223 -0.014 0.000 2.046 200 L HA -0.067 4.273 4.340 0.001 0.000 0.208 200 L C 2.392 179.248 176.870 -0.024 0.000 1.077 200 L CA 1.773 56.599 54.840 -0.023 0.000 0.747 200 L CB -0.516 41.526 42.059 -0.029 0.000 0.896 200 L HN 0.049 nan 8.230 nan 0.000 0.432 201 E N -0.018 120.171 120.200 -0.018 0.000 2.077 201 E HA -0.203 4.148 4.350 0.001 0.000 0.193 201 E C 2.316 178.905 176.600 -0.017 0.000 0.989 201 E CA 1.159 57.549 56.400 -0.017 0.000 0.800 201 E CB -0.285 29.408 29.700 -0.012 0.000 0.746 201 E HN 0.565 nan 8.360 nan 0.000 0.452 202 R N 0.312 120.804 120.500 -0.014 0.000 2.096 202 R HA -0.024 4.317 4.340 0.001 0.000 0.235 202 R C 2.639 178.928 176.300 -0.019 0.000 1.127 202 R CA 0.696 56.788 56.100 -0.013 0.000 0.968 202 R CB -0.416 29.880 30.300 -0.007 0.000 0.861 202 R HN 0.199 nan 8.270 nan 0.000 0.440 203 L N 0.291 121.499 121.223 -0.024 0.000 2.056 203 L HA -0.126 4.214 4.340 0.001 0.000 0.207 203 L C 2.521 179.363 176.870 -0.045 0.000 1.078 203 L CA 1.244 56.064 54.840 -0.034 0.000 0.749 203 L CB -0.411 41.625 42.059 -0.040 0.000 0.901 203 L HN 0.123 nan 8.230 nan 0.000 0.433 204 R N 0.053 120.527 120.500 -0.043 0.000 2.249 204 R HA -0.185 4.155 4.340 0.001 0.000 0.230 204 R C 2.293 178.568 176.300 -0.041 0.000 1.121 204 R CA 1.439 57.511 56.100 -0.047 0.000 0.997 204 R CB -0.256 30.022 30.300 -0.037 0.000 0.867 204 R HN 0.555 nan 8.270 nan 0.000 0.465 205 E N 0.193 120.373 120.200 -0.033 0.000 2.166 205 E HA 0.126 4.476 4.350 0.001 0.000 0.192 205 E C 1.787 178.368 176.600 -0.031 0.000 0.967 205 E CA 0.641 57.024 56.400 -0.028 0.000 0.840 205 E CB -0.239 29.449 29.700 -0.020 0.000 0.795 205 E HN 0.420 nan 8.360 nan 0.000 0.470 206 A N -0.184 122.617 122.820 -0.032 0.000 2.014 206 A HA 0.615 4.935 4.320 0.001 0.000 0.218 206 A C 1.504 179.060 177.584 -0.047 0.000 1.163 206 A CA 1.640 53.657 52.037 -0.032 0.000 0.652 206 A CB -0.111 18.875 19.000 -0.024 0.000 0.808 206 A HN 1.355 nan 8.150 nan 0.000 0.449 207 A N -1.822 120.961 122.820 -0.061 0.000 2.536 207 A HA 0.629 4.949 4.320 0.001 0.000 0.293 207 A C -3.228 174.294 177.584 -0.102 0.000 1.119 207 A CA -1.190 50.797 52.037 -0.082 0.000 0.654 207 A CB -0.045 18.899 19.000 -0.094 0.000 1.291 207 A HN -0.027 nan 8.150 nan 0.000 0.439 208 P HA 0.543 nan 4.420 nan 0.000 0.282 208 P C -1.150 176.018 177.300 -0.220 0.000 1.262 208 P CA 0.092 63.103 63.100 -0.149 0.000 0.773 208 P CB 0.693 32.303 31.700 -0.151 0.000 0.879 209 L N 2.549 123.664 121.223 -0.179 0.000 2.409 209 L HA 0.496 4.836 4.340 0.001 0.000 0.272 209 L C -0.598 176.200 176.870 -0.120 0.000 0.980 209 L CA -0.517 54.209 54.840 -0.190 0.000 0.826 209 L CB 1.865 43.851 42.059 -0.122 0.000 1.268 209 L HN 0.271 nan 8.230 nan 0.000 0.407 210 E N 3.664 123.803 120.200 -0.102 0.000 2.210 210 E HA 0.455 4.805 4.350 0.001 0.000 0.266 210 E C -1.532 175.166 176.600 0.164 0.000 0.883 210 E CA -0.818 55.628 56.400 0.077 0.000 0.761 210 E CB 2.214 32.046 29.700 0.221 0.000 1.156 210 E HN 0.440 nan 8.360 nan 0.000 0.412 211 V N 5.704 125.681 119.914 0.106 0.000 2.488 211 V HA 0.167 4.288 4.120 0.001 0.000 0.277 211 V C 0.166 176.329 176.094 0.115 0.000 1.046 211 V CA -0.233 62.121 62.300 0.090 0.000 0.986 211 V CB 0.684 32.530 31.823 0.039 0.000 0.989 211 V HN 0.622 nan 8.190 nan 0.000 0.475 212 L N 5.213 126.504 121.223 0.113 0.000 2.265 212 L HA 0.445 4.785 4.340 0.001 0.000 0.289 212 L C 0.639 177.546 176.870 0.062 0.000 1.033 212 L CA -0.152 54.729 54.840 0.068 0.000 0.814 212 L CB 1.266 43.333 42.059 0.013 0.000 1.203 212 L HN 0.678 nan 8.230 nan 0.000 0.423 213 E N 2.903 123.094 120.200 -0.015 0.000 2.423 213 E HA 0.289 4.640 4.350 0.001 0.000 0.198 213 E C 0.156 176.539 176.600 -0.361 0.000 1.038 213 E CA -0.022 56.305 56.400 -0.122 0.000 1.011 213 E CB 0.810 30.475 29.700 -0.058 0.000 1.118 213 E HN 0.825 nan 8.360 nan 0.000 0.451 214 T N 0.291 114.668 114.554 -0.294 0.000 3.486 214 T HA 0.339 4.690 4.350 0.001 0.000 0.375 214 T C -0.393 174.281 174.700 -0.043 0.000 1.459 214 T CA -0.955 60.983 62.100 -0.271 0.000 1.151 214 T CB 1.001 69.777 68.868 -0.152 0.000 1.336 214 T HN -0.047 nan 8.240 nan 0.000 0.477 215 T N 1.630 116.236 114.554 0.088 0.000 2.861 215 T HA 0.837 5.188 4.350 0.001 0.000 0.287 215 T C -2.166 172.589 174.700 0.091 0.000 1.003 215 T CA -1.414 60.776 62.100 0.151 0.000 0.977 215 T CB 1.920 70.974 68.868 0.311 0.000 0.996 215 T HN 0.384 nan 8.240 nan 0.000 0.448 216 P HA 0.324 nan 4.420 nan 0.000 0.269 216 P C -0.059 177.247 177.300 0.009 0.000 1.205 216 P CA -0.139 62.974 63.100 0.020 0.000 0.885 216 P CB 0.658 32.351 31.700 -0.010 0.000 1.246 217 K N 1.436 121.846 120.400 0.017 0.000 2.349 217 K HA 0.478 4.798 4.320 0.001 0.000 0.289 217 K C 0.300 177.005 176.600 0.175 0.000 1.064 217 K CA 0.608 56.869 56.287 -0.043 0.000 0.947 217 K CB 0.045 32.468 32.500 -0.127 0.000 1.007 217 K HN 0.293 nan 8.250 nan 0.000 0.478 218 G N 2.696 111.587 108.800 0.152 0.000 2.587 218 G HA2 -0.144 3.816 3.960 0.001 0.000 0.686 218 G HA3 -0.144 3.816 3.960 0.001 0.000 0.686 218 G C -0.020 174.967 174.900 0.146 0.000 1.236 218 G CA -0.726 44.590 45.100 0.360 0.000 0.820 218 G HN 0.649 nan 8.290 nan 0.000 0.645 219 E N -0.404 119.873 120.200 0.129 0.000 2.152 219 E HA 0.160 4.510 4.350 0.001 0.000 0.195 219 E C 1.846 178.438 176.600 -0.013 0.000 0.934 219 E CA 0.647 57.074 56.400 0.045 0.000 0.869 219 E CB 0.136 29.867 29.700 0.053 0.000 0.842 219 E HN 0.783 nan 8.360 nan 0.000 0.472 220 S N 0.345 116.034 115.700 -0.018 0.000 2.681 220 S HA 0.148 4.619 4.470 0.001 0.000 0.270 220 S C 1.451 175.954 174.600 -0.161 0.000 1.209 220 S CA -0.758 57.396 58.200 -0.076 0.000 0.988 220 S CB 1.531 64.699 63.200 -0.053 0.000 1.006 220 S HN -0.061 nan 8.310 nan 0.000 0.558 221 V N 1.260 121.048 119.914 -0.210 0.000 2.287 221 V HA -0.194 3.926 4.120 0.001 0.000 0.248 221 V C 2.268 178.256 176.094 -0.175 0.000 1.053 221 V CA 2.365 64.477 62.300 -0.313 0.000 1.027 221 V CB -1.109 30.594 31.823 -0.200 0.000 0.646 221 V HN 0.840 nan 8.190 nan 0.000 0.447 222 D N -0.026 120.295 120.400 -0.133 0.000 2.127 222 D HA -0.205 4.435 4.640 0.001 0.000 0.190 222 D C 2.242 178.379 176.300 -0.273 0.000 1.000 222 D CA 1.729 55.628 54.000 -0.168 0.000 0.839 222 D CB -0.292 40.400 40.800 -0.180 0.000 0.955 222 D HN 0.574 nan 8.370 nan 0.000 0.446 223 E N 0.422 120.458 120.200 -0.272 0.000 2.077 223 E HA -0.162 4.189 4.350 0.001 0.000 0.193 223 E C 2.101 178.601 176.600 -0.167 0.000 0.989 223 E CA 0.774 56.962 56.400 -0.355 0.000 0.800 223 E CB -0.010 29.666 29.700 -0.041 0.000 0.746 223 E HN 0.288 nan 8.360 nan 0.000 0.452 224 K N 0.516 120.893 120.400 -0.038 0.000 2.057 224 K HA -0.117 4.203 4.320 0.001 0.000 0.207 224 K C 2.222 178.913 176.600 0.152 0.000 1.049 224 K CA 0.883 57.216 56.287 0.078 0.000 0.931 224 K CB -0.072 32.348 32.500 -0.133 0.000 0.714 224 K HN 0.111 nan 8.250 nan 0.000 0.440 225 L N 0.691 121.976 121.223 0.103 0.000 2.072 225 L HA -0.159 4.182 4.340 0.001 0.000 0.205 225 L C 2.280 179.147 176.870 -0.006 0.000 1.079 225 L CA 0.888 55.802 54.840 0.125 0.000 0.752 225 L CB -0.319 41.802 42.059 0.103 0.000 0.906 225 L HN 0.152 nan 8.230 nan 0.000 0.436 226 L N -1.367 119.752 121.223 -0.174 0.000 1.994 226 L HA -0.218 4.123 4.340 0.001 0.000 0.208 226 L C 2.519 179.309 176.870 -0.134 0.000 1.071 226 L CA 1.360 56.033 54.840 -0.278 0.000 0.745 226 L CB -0.581 41.070 42.059 -0.679 0.000 0.892 226 L HN 0.114 nan 8.230 nan 0.000 0.431 227 F N -0.489 119.476 119.950 0.026 0.000 2.234 227 F HA -0.189 4.338 4.527 0.001 0.000 0.299 227 F C 2.218 178.035 175.800 0.028 0.000 1.087 227 F CA 0.903 58.935 58.000 0.054 0.000 1.340 227 F CB -0.732 38.306 39.000 0.063 0.000 1.031 227 F HN -0.014 nan 8.300 nan 0.000 0.500 228 L N 0.449 121.788 121.223 0.193 0.000 2.027 228 L HA -0.040 4.300 4.340 0.001 0.000 0.206 228 L C 2.445 179.336 176.870 0.036 0.000 1.074 228 L CA 1.912 56.810 54.840 0.097 0.000 0.745 228 L CB -1.159 40.960 42.059 0.100 0.000 0.898 228 L HN 0.031 nan 8.230 nan 0.000 0.433 229 A N -0.272 122.576 122.820 0.046 0.000 1.908 229 A HA -0.280 4.040 4.320 0.001 0.000 0.218 229 A C 2.534 180.146 177.584 0.047 0.000 1.181 229 A CA 1.982 54.043 52.037 0.040 0.000 0.627 229 A CB -0.715 18.308 19.000 0.039 0.000 0.818 229 A HN 0.544 nan 8.150 nan 0.000 0.445 230 R N -0.472 120.074 120.500 0.077 0.000 2.073 230 R HA -0.162 4.179 4.340 0.001 0.000 0.234 230 R C 1.426 177.767 176.300 0.068 0.000 1.134 230 R CA 1.848 58.006 56.100 0.095 0.000 0.952 230 R CB -0.334 30.068 30.300 0.169 0.000 0.850 230 R HN 0.420 nan 8.270 nan 0.000 0.433 231 D N 0.509 120.944 120.400 0.059 0.000 2.144 231 D HA -0.122 4.519 4.640 0.001 0.000 0.199 231 D C 1.721 177.999 176.300 -0.037 0.000 0.984 231 D CA 1.075 55.081 54.000 0.011 0.000 0.834 231 D CB 0.005 40.804 40.800 -0.002 0.000 0.955 231 D HN 0.314 nan 8.370 nan 0.000 0.465 232 L N 0.245 121.425 121.223 -0.071 0.000 2.599 232 L HA 0.080 4.421 4.340 0.001 0.000 0.230 232 L C 0.316 177.184 176.870 -0.004 0.000 1.141 232 L CA 0.103 54.874 54.840 -0.115 0.000 0.877 232 L CB -0.341 41.547 42.059 -0.285 0.000 1.009 232 L HN -0.053 nan 8.230 nan 0.000 0.447 233 E N 0.257 120.471 120.200 0.023 0.000 2.269 233 E HA -0.233 4.117 4.350 0.001 0.000 0.223 233 E C 0.192 176.841 176.600 0.081 0.000 1.244 233 E CA 0.186 56.617 56.400 0.051 0.000 0.713 233 E CB -0.683 29.047 29.700 0.049 0.000 1.178 233 E HN 0.569 nan 8.360 nan 0.000 0.370 234 A N 0.141 123.017 122.820 0.092 0.000 2.288 234 A HA 0.853 5.174 4.320 0.001 0.000 0.328 234 A C 0.005 177.648 177.584 0.098 0.000 1.123 234 A CA 0.092 52.213 52.037 0.139 0.000 0.861 234 A CB 1.392 20.538 19.000 0.244 0.000 1.272 234 A HN 0.348 nan 8.150 nan 0.000 0.490 235 A N -0.079 122.797 122.820 0.094 0.000 2.304 235 A HA 0.578 4.899 4.320 0.001 0.000 0.301 235 A C -0.337 177.284 177.584 0.062 0.000 1.132 235 A CA -0.402 51.673 52.037 0.062 0.000 0.819 235 A CB 0.269 19.298 19.000 0.048 0.000 1.094 235 A HN 1.316 nan 8.150 nan 0.000 0.492 236 L N 2.865 124.109 121.223 0.035 0.000 2.349 236 L HA 0.517 4.858 4.340 0.001 0.000 0.275 236 L C -0.470 176.406 176.870 0.010 0.000 1.115 236 L CA 0.358 55.212 54.840 0.023 0.000 0.820 236 L CB 1.176 43.232 42.059 -0.006 0.000 1.135 236 L HN 0.381 nan 8.230 nan 0.000 0.445 237 V N 4.715 124.636 119.914 0.011 0.000 2.409 237 V HA 0.679 4.799 4.120 0.001 0.000 0.291 237 V C 0.051 176.137 176.094 -0.014 0.000 1.020 237 V CA -0.376 61.922 62.300 -0.003 0.000 0.848 237 V CB 1.301 33.126 31.823 0.004 0.000 0.990 237 V HN 0.913 nan 8.190 nan 0.000 0.430 238 T N 2.719 117.252 114.554 -0.034 0.000 2.868 238 T HA 0.410 4.761 4.350 0.001 0.000 0.306 238 T C -0.447 174.218 174.700 -0.059 0.000 1.224 238 T CA -0.545 61.532 62.100 -0.037 0.000 1.012 238 T CB 1.820 70.661 68.868 -0.044 0.000 1.221 238 T HN 0.560 nan 8.240 nan 0.000 0.499 239 N N 2.613 121.297 118.700 -0.027 0.000 2.401 239 N HA 0.187 4.927 4.740 0.001 0.000 0.264 239 N C -1.203 174.327 175.510 0.032 0.000 1.238 239 N CA -0.195 52.847 53.050 -0.013 0.000 0.889 239 N CB 0.658 39.167 38.487 0.037 0.000 1.196 239 N HN 0.576 nan 8.380 nan 0.000 0.511 240 D N -0.064 120.327 120.400 -0.015 0.000 2.441 240 D HA 0.134 4.775 4.640 0.001 0.000 0.231 240 D C 0.966 177.262 176.300 -0.007 0.000 1.073 240 D CA -0.259 53.761 54.000 0.033 0.000 0.850 240 D CB 0.518 41.332 40.800 0.023 0.000 1.062 240 D HN 0.184 nan 8.370 nan 0.000 0.524 241 H N 2.299 121.370 119.070 0.002 0.000 2.495 241 H HA -0.032 4.524 4.556 0.001 0.000 0.287 241 H C 1.474 176.800 175.328 -0.002 0.000 1.033 241 H CA 1.043 57.091 56.048 0.000 0.000 1.307 241 H CB 0.626 30.389 29.762 0.001 0.000 1.401 241 H HN 0.523 nan 8.280 nan 0.000 0.555 242 A N 1.168 124.041 122.820 0.087 0.000 1.897 242 A HA -0.096 4.225 4.320 0.001 0.000 0.215 242 A C 2.353 179.937 177.584 0.000 0.000 1.181 242 A CA 0.653 52.715 52.037 0.041 0.000 0.620 242 A CB -0.533 18.487 19.000 0.034 0.000 0.821 242 A HN 0.261 nan 8.150 nan 0.000 0.443 243 L N -0.057 121.154 121.223 -0.019 0.000 2.131 243 L HA -0.089 4.251 4.340 0.001 0.000 0.210 243 L C 2.163 178.992 176.870 -0.069 0.000 1.092 243 L CA 1.499 56.303 54.840 -0.059 0.000 0.759 243 L CB -0.534 41.490 42.059 -0.058 0.000 0.903 243 L HN 0.399 nan 8.230 nan 0.000 0.435 244 L N -1.009 120.174 121.223 -0.066 0.000 2.083 244 L HA -0.170 4.171 4.340 0.001 0.000 0.209 244 L C 1.628 178.479 176.870 -0.032 0.000 1.083 244 L CA 0.584 55.381 54.840 -0.071 0.000 0.752 244 L CB -0.495 41.491 42.059 -0.121 0.000 0.899 244 L HN 0.363 nan 8.230 nan 0.000 0.433 248 R N 0.793 121.316 120.500 0.039 0.000 2.096 248 R HA -0.104 4.237 4.340 0.001 0.000 0.240 248 R C 1.760 178.105 176.300 0.076 0.000 1.139 248 R CA 2.292 58.422 56.100 0.049 0.000 0.952 248 R CB -0.428 29.893 30.300 0.034 0.000 0.854 248 R HN 0.601 nan 8.270 nan 0.000 0.436 249 I N -0.295 120.342 120.570 0.111 0.000 2.286 249 I HA -0.261 3.909 4.170 0.001 0.000 0.248 249 I C 1.445 177.633 176.117 0.118 0.000 1.115 249 I CA 1.177 62.548 61.300 0.119 0.000 1.392 249 I CB -0.200 37.896 38.000 0.160 0.000 1.065 249 I HN 0.220 nan 8.210 nan 0.000 0.418 250 Y N 0.926 121.202 120.300 -0.040 0.000 2.529 250 Y HA 0.179 4.729 4.550 0.001 0.000 0.290 250 Y C 1.798 177.689 175.900 -0.016 0.000 1.177 250 Y CA 0.315 58.388 58.100 -0.046 0.000 1.305 250 Y CB -0.341 38.043 38.460 -0.126 0.000 1.047 250 Y HN 0.285 nan 8.280 nan 0.000 0.522 251 G N 0.546 109.420 108.800 0.122 0.000 2.221 251 G HA2 -0.242 3.718 3.960 0.001 0.000 0.265 251 G HA3 -0.242 3.718 3.960 0.001 0.000 0.265 251 G C -0.368 174.579 174.900 0.078 0.000 1.041 251 G CA 0.315 45.462 45.100 0.078 0.000 0.807 251 G HN 0.135 nan 8.290 nan 0.000 0.502 252 V N 0.263 120.223 119.914 0.077 0.000 2.435 252 V HA 0.429 4.550 4.120 0.001 0.000 0.290 252 V C 0.872 176.984 176.094 0.029 0.000 1.030 252 V CA -0.964 61.366 62.300 0.049 0.000 0.881 252 V CB 1.815 33.652 31.823 0.024 0.000 0.983 252 V HN 0.401 nan 8.190 nan 0.000 0.445 253 K N 3.000 123.418 120.400 0.031 0.000 2.401 253 K HA 0.565 4.885 4.320 0.001 0.000 0.278 253 K C -0.253 176.355 176.600 0.013 0.000 1.018 253 K CA 0.064 56.365 56.287 0.024 0.000 0.981 253 K CB 0.654 33.173 32.500 0.031 0.000 0.933 253 K HN 0.909 nan 8.250 nan 0.000 0.477 254 A N 4.783 127.605 122.820 0.002 0.000 2.486 254 A HA 0.592 4.913 4.320 0.001 0.000 0.300 254 A C -1.458 176.115 177.584 -0.017 0.000 1.048 254 A CA -0.871 51.158 52.037 -0.013 0.000 0.696 254 A CB 1.044 20.025 19.000 -0.032 0.000 1.278 254 A HN 0.645 nan 8.150 nan 0.000 0.405 255 L N 1.137 122.347 121.223 -0.021 0.000 2.362 255 L HA 0.706 5.046 4.340 0.001 0.000 0.271 255 L C 0.157 176.998 176.870 -0.048 0.000 1.002 255 L CA -0.695 54.132 54.840 -0.022 0.000 0.818 255 L CB 2.199 44.257 42.059 -0.002 0.000 1.298 255 L HN 0.653 nan 8.230 nan 0.000 0.420 256 S N 2.122 117.787 115.700 -0.058 0.000 2.498 256 S HA 0.387 4.857 4.470 0.001 0.000 0.317 256 S C 1.160 175.735 174.600 -0.041 0.000 1.090 256 S CA -0.708 57.438 58.200 -0.090 0.000 1.089 256 S CB 0.870 63.982 63.200 -0.148 0.000 0.997 256 S HN 0.501 nan 8.310 nan 0.000 0.470 257 I N 3.965 124.518 120.570 -0.028 0.000 2.361 257 I HA -0.099 4.071 4.170 0.001 0.000 0.251 257 I C 2.467 178.590 176.117 0.010 0.000 1.133 257 I CA 1.308 62.605 61.300 -0.006 0.000 1.413 257 I CB -1.032 36.969 38.000 0.002 0.000 1.073 257 I HN 0.690 nan 8.210 nan 0.000 0.424 258 Q N 1.182 121.006 119.800 0.041 0.000 2.123 258 Q HA -0.022 4.318 4.340 0.001 0.000 0.199 258 Q C 2.234 178.275 176.000 0.067 0.000 0.966 258 Q CA 1.922 57.777 55.803 0.087 0.000 0.845 258 Q CB -0.229 28.644 28.738 0.225 0.000 0.907 258 Q HN 0.450 nan 8.270 nan 0.000 0.439 259 A N -0.095 122.756 122.820 0.052 0.000 1.930 259 A HA -0.090 4.230 4.320 0.001 0.000 0.217 259 A C 1.955 179.542 177.584 0.005 0.000 1.175 259 A CA 1.224 53.280 52.037 0.033 0.000 0.627 259 A CB -0.714 18.298 19.000 0.019 0.000 0.815 259 A HN 0.447 nan 8.150 nan 0.000 0.443 260 L N 0.009 121.227 121.223 -0.008 0.000 2.012 260 L HA -0.102 4.239 4.340 0.001 0.000 0.210 260 L C 2.674 179.519 176.870 -0.040 0.000 1.073 260 L CA 2.268 57.089 54.840 -0.031 0.000 0.748 260 L CB -0.783 41.251 42.059 -0.041 0.000 0.891 260 L HN 0.337 nan 8.230 nan 0.000 0.431 261 A N -1.301 121.503 122.820 -0.025 0.000 1.978 261 A HA -0.255 4.065 4.320 0.001 0.000 0.220 261 A C 2.162 179.733 177.584 -0.023 0.000 1.170 261 A CA 1.886 53.906 52.037 -0.027 0.000 0.636 261 A CB -0.522 18.471 19.000 -0.012 0.000 0.810 261 A HN 0.708 nan 8.150 nan 0.000 0.448 262 Q N -0.914 118.879 119.800 -0.010 0.000 2.083 262 Q HA -0.016 4.324 4.340 0.001 0.000 0.198 262 Q C 2.392 178.382 176.000 -0.016 0.000 0.969 262 Q CA 1.061 56.860 55.803 -0.007 0.000 0.838 262 Q CB -0.367 28.375 28.738 0.007 0.000 0.900 262 Q HN 0.665 nan 8.270 nan 0.000 0.436 263 A N 0.860 123.667 122.820 -0.021 0.000 2.131 263 A HA -0.133 4.187 4.320 0.001 0.000 0.220 263 A C 1.808 179.367 177.584 -0.041 0.000 1.158 263 A CA 1.065 53.086 52.037 -0.028 0.000 0.665 263 A CB -0.387 18.593 19.000 -0.033 0.000 0.795 263 A HN 0.279 nan 8.150 nan 0.000 0.460 264 L N -0.527 120.667 121.223 -0.050 0.000 2.628 264 L HA 0.116 4.456 4.340 0.001 0.000 0.229 264 L C 0.430 177.274 176.870 -0.042 0.000 1.137 264 L CA -0.511 54.292 54.840 -0.061 0.000 0.909 264 L CB 0.044 42.050 42.059 -0.087 0.000 1.137 264 L HN 0.113 nan 8.230 nan 0.000 0.470 265 R N 1.820 122.302 120.500 -0.030 0.000 2.473 265 R HA 0.095 4.436 4.340 0.001 0.000 0.315 265 R C -2.037 174.251 176.300 -0.019 0.000 0.972 265 R CA -1.230 54.857 56.100 -0.021 0.000 1.047 265 R CB -0.564 29.727 30.300 -0.015 0.000 0.932 265 R HN -0.040 nan 8.270 nan 0.000 0.411 266 P HA -0.065 nan 4.420 nan 0.000 0.264 266 P C -0.003 177.291 177.300 -0.010 0.000 1.183 266 P CA 0.202 63.294 63.100 -0.014 0.000 0.763 266 P CB 0.485 32.178 31.700 -0.012 0.000 0.807 267 Q N 1.789 121.584 119.800 -0.008 0.000 2.527 267 Q HA 0.769 5.110 4.340 0.001 0.000 0.220 267 Q C -0.066 175.932 176.000 -0.003 0.000 1.014 267 Q CA -1.089 54.711 55.803 -0.005 0.000 0.978 267 Q CB 0.323 29.059 28.738 -0.004 0.000 1.245 267 Q HN 0.322 nan 8.270 nan 0.000 0.513 268 L N 0.000 121.222 121.223 -0.002 0.000 2.949 268 L HA 0.000 4.340 4.340 0.001 0.000 0.249 268 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 268 L CB 0.000 42.059 42.059 0.000 0.000 0.961 268 L HN 0.000 nan 8.230 nan 0.000 0.502