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 1re1_1_A DATA FIRST_RESID 150 DATA SEQUENCE DNSYKMYXXX XPMGLCIIIN NKNFHGMTSR SGTDVDAANL RETFRNLKYE DATA SEQUENCE VRNKNDLTRE EIVELMRDVS KEDXHSKRSS FVCVLLSHGE EGIIFGTNXX DATA SEQUENCE XXXXGPVDLK KITNFFRGDR CRSLTGKPKL FIIQACRGTE LDCGIE 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 150 D HA 0.000 nan 4.640 nan 0.000 0.175 150 D C 0.000 176.276 176.300 -0.041 0.000 2.045 150 D CA 0.000 53.988 54.000 -0.019 0.000 0.868 150 D CB 0.000 nan 40.800 nan 0.000 0.688 151 N N -0.992 117.678 118.700 -0.049 0.000 2.194 151 N HA 0.332 5.072 4.740 0.000 0.000 0.231 151 N C -0.026 175.415 175.510 -0.116 0.000 1.247 151 N CA 0.392 53.393 53.050 -0.081 0.000 0.884 151 N CB 1.109 39.563 38.487 -0.054 0.000 1.146 151 N HN 0.647 nan 8.380 nan 0.000 0.516 152 S N -0.956 114.688 115.700 -0.093 0.000 2.542 152 S HA 0.512 4.982 4.470 0.000 0.000 0.293 152 S C -0.835 173.734 174.600 -0.051 0.000 1.089 152 S CA -0.822 57.333 58.200 -0.075 0.000 0.961 152 S CB 1.005 64.211 63.200 0.009 0.000 1.062 152 S HN 0.068 nan 8.310 nan 0.000 0.483 153 Y N 1.712 122.050 120.300 0.062 0.000 2.511 153 Y HA 0.233 4.783 4.550 0.000 0.000 0.332 153 Y C 1.142 177.103 175.900 0.102 0.000 1.177 153 Y CA 0.060 58.210 58.100 0.083 0.000 1.422 153 Y CB 0.612 39.121 38.460 0.082 0.000 1.271 153 Y HN 0.699 nan 8.280 nan 0.000 0.550 154 K N 4.431 125.026 120.400 0.325 0.000 2.336 154 K HA 0.117 4.437 4.320 0.000 0.000 0.290 154 K C -0.921 175.881 176.600 0.337 0.000 1.067 154 K CA -0.175 56.275 56.287 0.272 0.000 0.962 154 K CB 0.054 32.720 32.500 0.277 0.000 1.008 154 K HN 0.544 nan 8.250 nan 0.000 0.467 155 M N 5.948 125.684 119.600 0.227 0.000 2.480 155 M HA 0.195 4.675 4.480 0.000 0.000 0.320 155 M C -1.176 175.215 176.300 0.152 0.000 1.141 155 M CA -0.433 54.982 55.300 0.192 0.000 1.102 155 M CB -0.944 31.732 32.600 0.128 0.000 1.249 155 M HN 0.632 nan 8.290 nan 0.000 0.446 162 M N -0.745 118.726 119.600 -0.215 0.000 2.545 162 M HA 0.429 4.909 4.480 0.000 0.000 0.264 162 M C 1.020 177.025 176.300 -0.492 0.000 1.155 162 M CA 1.746 56.759 55.300 -0.479 0.000 1.162 162 M CB -0.019 32.022 32.600 -0.932 0.000 1.330 162 M HN 0.148 nan 8.290 nan 0.000 0.479 163 G N 0.687 109.331 108.800 -0.260 0.000 2.331 163 G HA2 0.070 4.030 3.960 0.000 0.000 0.479 163 G HA3 0.070 4.030 3.960 0.000 0.000 0.479 163 G C -1.782 173.221 174.900 0.170 0.000 1.262 163 G CA -1.043 44.063 45.100 0.010 0.000 1.029 163 G HN 0.100 nan 8.290 nan 0.000 0.487 164 L N -0.338 121.060 121.223 0.292 0.000 2.379 164 L HA 0.754 5.094 4.340 0.000 0.000 0.269 164 L C 0.458 177.392 176.870 0.106 0.000 1.084 164 L CA -0.476 54.516 54.840 0.255 0.000 0.802 164 L CB 1.639 43.919 42.059 0.368 0.000 1.175 164 L HN 1.083 nan 8.230 nan 0.000 0.448 165 C N 5.276 124.551 119.300 -0.041 0.000 2.654 165 C HA 0.529 4.989 4.460 0.000 0.000 0.315 165 C C -0.683 174.131 174.990 -0.294 0.000 1.054 165 C CA -0.815 57.985 59.018 -0.363 0.000 1.419 165 C CB -0.827 26.660 27.740 -0.421 0.000 1.889 165 C HN 0.490 nan 8.230 nan 0.000 0.447 166 I N 6.566 126.931 120.570 -0.342 0.000 2.325 166 I HA 0.367 4.537 4.170 0.000 0.000 0.291 166 I C 0.185 176.156 176.117 -0.244 0.000 1.019 166 I CA -0.273 60.914 61.300 -0.187 0.000 1.302 166 I CB 1.009 38.976 38.000 -0.055 0.000 1.401 166 I HN 0.550 nan 8.210 nan 0.000 0.485 167 I N 7.447 127.918 120.570 -0.165 0.000 2.354 167 I HA 0.361 4.531 4.170 0.000 0.000 0.286 167 I C -0.020 176.051 176.117 -0.076 0.000 1.007 167 I CA -0.347 60.864 61.300 -0.148 0.000 1.167 167 I CB 1.328 39.249 38.000 -0.132 0.000 1.320 167 I HN 0.344 nan 8.210 nan 0.000 0.458 168 I N 6.529 127.065 120.570 -0.056 0.000 2.306 168 I HA 0.190 4.360 4.170 0.000 0.000 0.288 168 I C 0.183 176.290 176.117 -0.018 0.000 1.036 168 I CA -0.204 61.083 61.300 -0.021 0.000 1.221 168 I CB 0.584 38.590 38.000 0.010 0.000 1.385 168 I HN 0.575 nan 8.210 nan 0.000 0.472 169 N N 7.448 126.134 118.700 -0.024 0.000 2.546 169 N HA 0.220 4.960 4.740 0.000 0.000 0.238 169 N C -1.054 174.433 175.510 -0.039 0.000 0.984 169 N CA -0.342 52.695 53.050 -0.022 0.000 0.935 169 N CB 0.666 39.140 38.487 -0.021 0.000 1.122 169 N HN 0.623 nan 8.380 nan 0.000 0.510 170 N N 3.189 121.864 118.700 -0.042 0.000 2.439 170 N HA 0.062 4.802 4.740 0.000 0.000 0.249 170 N C 0.688 176.137 175.510 -0.102 0.000 1.003 170 N CA -0.276 52.683 53.050 -0.152 0.000 0.942 170 N CB 1.868 40.229 38.487 -0.210 0.000 1.115 170 N HN 0.582 nan 8.380 nan 0.000 0.505 171 K N 2.128 122.461 120.400 -0.111 0.000 2.367 171 K HA 0.155 4.475 4.320 0.000 0.000 0.198 171 K C -0.326 176.336 176.600 0.103 0.000 1.132 171 K CA 0.296 56.606 56.287 0.038 0.000 0.941 171 K CB 0.534 33.048 32.500 0.023 0.000 1.052 171 K HN 0.399 nan 8.250 nan 0.000 0.507 172 N N 0.951 119.615 118.700 -0.060 0.000 2.417 172 N HA 0.236 4.976 4.740 0.000 0.000 0.274 172 N C -1.322 174.150 175.510 -0.063 0.000 0.987 172 N CA -0.264 52.818 53.050 0.053 0.000 0.912 172 N CB 1.152 39.660 38.487 0.034 0.000 1.177 172 N HN -0.062 nan 8.380 nan 0.000 0.490 173 F N 0.382 120.415 119.950 0.139 0.000 2.497 173 F HA 0.334 4.861 4.527 -0.000 0.000 0.331 173 F C 1.858 177.803 175.800 0.241 0.000 1.060 173 F CA -0.743 57.378 58.000 0.202 0.000 0.989 173 F CB 0.739 39.821 39.000 0.137 0.000 1.245 173 F HN 0.404 nan 8.300 nan 0.000 0.486 174 H N 0.759 119.960 119.070 0.218 0.000 2.357 174 H HA 0.037 4.593 4.556 -0.000 0.000 0.301 174 H C 2.073 177.472 175.328 0.117 0.000 1.082 174 H CA 1.262 57.389 56.048 0.131 0.000 1.342 174 H CB -0.596 29.230 29.762 0.107 0.000 1.389 174 H HN 0.733 nan 8.280 nan 0.000 0.511 175 G N 0.211 108.993 108.800 -0.030 0.000 3.155 175 G HA2 0.022 3.982 3.960 0.000 0.000 0.213 175 G HA3 0.022 3.982 3.960 0.000 0.000 0.213 175 G C 0.205 174.978 174.900 -0.212 0.000 1.196 175 G CA -0.171 44.875 45.100 -0.089 0.000 0.846 175 G HN 0.083 nan 8.290 nan 0.000 0.516 176 M N 2.181 121.605 119.600 -0.292 0.000 2.188 176 M HA 0.226 4.706 4.480 0.000 0.000 0.357 176 M C 0.703 176.793 176.300 -0.350 0.000 1.204 176 M CA -0.339 54.584 55.300 -0.627 0.000 1.095 176 M CB 0.808 32.740 32.600 -1.112 0.000 1.604 176 M HN 0.142 nan 8.290 nan 0.000 0.464 177 T N 0.193 114.576 114.554 -0.286 0.000 2.868 177 T HA 0.331 4.681 4.350 0.000 0.000 0.292 177 T C 0.509 175.296 174.700 0.145 0.000 1.028 177 T CA -0.728 61.356 62.100 -0.027 0.000 1.059 177 T CB 0.626 69.493 68.868 -0.003 0.000 0.991 177 T HN 0.556 nan 8.240 nan 0.000 0.531 178 S N 0.928 116.728 115.700 0.167 0.000 2.562 178 S HA 0.168 4.638 4.470 0.000 0.000 0.281 178 S C 0.728 175.429 174.600 0.169 0.000 1.333 178 S CA -0.581 57.758 58.200 0.230 0.000 1.052 178 S CB 0.081 63.370 63.200 0.148 0.000 0.884 178 S HN 0.561 nan 8.310 nan 0.000 0.506 179 R N 2.428 123.031 120.500 0.173 0.000 3.657 179 R HA 0.175 4.515 4.340 0.000 0.000 0.220 179 R C -0.158 176.161 176.300 0.031 0.000 1.548 179 R CA -0.168 55.952 56.100 0.032 0.000 1.465 179 R CB 0.046 30.330 30.300 -0.028 0.000 1.330 179 R HN 0.417 nan 8.270 nan 0.000 0.707 180 S N 0.387 116.106 115.700 0.031 0.000 2.558 180 S HA 0.151 4.621 4.470 0.000 0.000 0.293 180 S C 1.497 176.102 174.600 0.008 0.000 1.292 180 S CA 0.951 59.165 58.200 0.022 0.000 1.063 180 S CB 1.064 64.276 63.200 0.021 0.000 0.831 180 S HN 0.895 nan 8.310 nan 0.000 0.499 181 G N 2.008 110.813 108.800 0.008 0.000 2.241 181 G HA2 -0.330 3.630 3.960 0.000 0.000 0.244 181 G HA3 -0.330 3.630 3.960 0.000 0.000 0.244 181 G C 1.042 175.943 174.900 0.001 0.000 0.998 181 G CA 0.707 45.809 45.100 0.003 0.000 0.621 181 G HN 0.758 nan 8.290 nan 0.000 0.519 182 T N 0.395 114.950 114.554 0.001 0.000 2.849 182 T HA -0.061 4.289 4.350 0.000 0.000 0.270 182 T C 1.930 176.630 174.700 0.000 0.000 1.066 182 T CA 2.145 64.245 62.100 -0.001 0.000 1.130 182 T CB -0.412 68.457 68.868 0.002 0.000 0.864 182 T HN 0.430 nan 8.240 nan 0.000 0.481 183 D N 0.430 120.832 120.400 0.003 0.000 2.178 183 D HA -0.055 4.585 4.640 0.000 0.000 0.201 183 D C 2.198 178.499 176.300 0.002 0.000 0.980 183 D CA 0.807 54.808 54.000 0.002 0.000 0.842 183 D CB -0.232 40.570 40.800 0.003 0.000 0.948 183 D HN 0.337 nan 8.370 nan 0.000 0.472 184 V N 1.743 121.658 119.914 0.002 0.000 2.295 184 V HA -0.219 3.901 4.120 0.000 0.000 0.246 184 V C 1.970 178.066 176.094 0.004 0.000 1.049 184 V CA 1.698 64.000 62.300 0.003 0.000 1.024 184 V CB -0.406 31.419 31.823 0.002 0.000 0.648 184 V HN 0.053 nan 8.190 nan 0.000 0.447 185 D N 0.507 120.908 120.400 0.002 0.000 2.123 185 D HA -0.156 4.484 4.640 0.000 0.000 0.196 185 D C 2.233 178.537 176.300 0.006 0.000 0.992 185 D CA 1.738 55.741 54.000 0.004 0.000 0.833 185 D CB -0.389 40.411 40.800 0.001 0.000 0.954 185 D HN 0.446 nan 8.370 nan 0.000 0.455 186 A N 1.109 123.929 122.820 0.000 0.000 1.877 186 A HA -0.082 4.238 4.320 0.000 0.000 0.216 186 A C 2.340 179.927 177.584 0.005 0.000 1.186 186 A CA 2.460 54.495 52.037 -0.004 0.000 0.620 186 A CB -0.777 18.218 19.000 -0.009 0.000 0.822 186 A HN 0.251 nan 8.150 nan 0.000 0.443 187 A N 0.029 122.854 122.820 0.007 0.000 1.877 187 A HA -0.215 4.105 4.320 0.000 0.000 0.216 187 A C 2.087 179.682 177.584 0.019 0.000 1.186 187 A CA 1.969 54.012 52.037 0.011 0.000 0.620 187 A CB -0.721 18.284 19.000 0.008 0.000 0.822 187 A HN 0.552 nan 8.150 nan 0.000 0.443 188 N N 0.354 119.064 118.700 0.017 0.000 2.018 188 N HA -0.146 4.594 4.740 0.000 0.000 0.196 188 N C 1.690 177.226 175.510 0.042 0.000 1.043 188 N CA 1.950 55.011 53.050 0.019 0.000 0.856 188 N CB -0.555 37.940 38.487 0.013 0.000 1.042 188 N HN 0.460 nan 8.380 nan 0.000 0.423 189 L N 0.744 122.006 121.223 0.064 0.000 2.013 189 L HA -0.180 4.160 4.340 0.000 0.000 0.212 189 L C 2.769 179.750 176.870 0.186 0.000 1.073 189 L CA 1.452 56.382 54.840 0.149 0.000 0.753 189 L CB -0.449 41.662 42.059 0.087 0.000 0.890 189 L HN 0.251 nan 8.230 nan 0.000 0.432 190 R N -0.162 120.390 120.500 0.087 0.000 2.083 190 R HA -0.209 4.131 4.340 0.000 0.000 0.237 190 R C 2.342 178.694 176.300 0.086 0.000 1.137 190 R CA 1.597 57.741 56.100 0.074 0.000 0.951 190 R CB -0.122 30.199 30.300 0.034 0.000 0.851 190 R HN 0.229 nan 8.270 nan 0.000 0.434 191 E N -0.123 120.111 120.200 0.056 0.000 2.051 191 E HA -0.127 4.223 4.350 0.000 0.000 0.192 191 E C 1.931 178.546 176.600 0.025 0.000 0.991 191 E CA 1.875 58.297 56.400 0.036 0.000 0.799 191 E CB -0.362 29.348 29.700 0.016 0.000 0.748 191 E HN 0.375 nan 8.360 nan 0.000 0.449 192 T N 0.418 114.976 114.554 0.007 0.000 2.674 192 T HA -0.124 4.226 4.350 0.000 0.000 0.265 192 T C 1.724 176.337 174.700 -0.146 0.000 1.039 192 T CA 1.273 63.317 62.100 -0.094 0.000 1.150 192 T CB -0.465 68.305 68.868 -0.163 0.000 0.864 192 T HN 0.109 nan 8.240 nan 0.000 0.427 193 F N 1.086 121.009 119.950 -0.045 0.000 2.407 193 F HA 0.127 4.654 4.527 0.000 0.000 0.299 193 F C 2.506 178.344 175.800 0.065 0.000 1.097 193 F CA 0.466 58.443 58.000 -0.039 0.000 1.422 193 F CB -0.233 38.671 39.000 -0.161 0.000 1.067 193 F HN -0.021 nan 8.300 nan 0.000 0.539 194 R N 0.584 121.187 120.500 0.173 0.000 2.066 194 R HA -0.141 4.199 4.340 0.000 0.000 0.232 194 R C 1.934 178.291 176.300 0.094 0.000 1.131 194 R CA 1.572 57.748 56.100 0.128 0.000 0.955 194 R CB -0.260 30.087 30.300 0.079 0.000 0.851 194 R HN 0.173 nan 8.270 nan 0.000 0.432 195 N N 0.676 119.405 118.700 0.049 0.000 2.381 195 N HA -0.107 4.633 4.740 0.000 0.000 0.182 195 N C 1.381 176.909 175.510 0.031 0.000 1.025 195 N CA 0.779 53.843 53.050 0.023 0.000 0.888 195 N CB 0.081 38.563 38.487 -0.008 0.000 0.965 195 N HN 0.322 nan 8.380 nan 0.000 0.438 196 L N 0.336 121.596 121.223 0.061 0.000 2.599 196 L HA 0.066 4.406 4.340 0.000 0.000 0.230 196 L C 0.156 177.132 176.870 0.176 0.000 1.141 196 L CA 0.115 55.025 54.840 0.115 0.000 0.877 196 L CB 0.003 42.137 42.059 0.124 0.000 1.009 196 L HN -0.070 nan 8.230 nan 0.000 0.447 197 K N -1.321 119.159 120.400 0.134 0.000 3.291 197 K HA -0.202 4.118 4.320 0.000 0.000 0.290 197 K C -0.809 175.801 176.600 0.017 0.000 1.235 197 K CA 0.662 56.981 56.287 0.055 0.000 0.848 197 K CB -2.249 30.240 32.500 -0.018 0.000 1.295 197 K HN 0.160 nan 8.250 nan 0.000 0.497 198 Y N 0.824 121.173 120.300 0.081 0.000 2.335 198 Y HA 0.293 4.843 4.550 -0.000 0.000 0.323 198 Y C 0.987 176.920 175.900 0.055 0.000 1.224 198 Y CA -0.815 57.333 58.100 0.080 0.000 1.241 198 Y CB 1.066 39.602 38.460 0.127 0.000 1.235 198 Y HN 0.046 nan 8.280 nan 0.000 0.492 199 E N 2.193 122.496 120.200 0.172 0.000 2.180 199 E HA 0.343 4.693 4.350 0.000 0.000 0.283 199 E C -1.438 175.227 176.600 0.108 0.000 1.061 199 E CA -0.313 56.152 56.400 0.109 0.000 0.861 199 E CB 0.529 30.275 29.700 0.076 0.000 1.056 199 E HN 0.401 nan 8.360 nan 0.000 0.407 200 V N 5.726 125.688 119.914 0.079 0.000 2.472 200 V HA 0.428 4.548 4.120 0.000 0.000 0.290 200 V C 0.069 176.171 176.094 0.013 0.000 1.037 200 V CA -0.579 61.739 62.300 0.031 0.000 0.908 200 V CB 1.438 33.285 31.823 0.040 0.000 0.985 200 V HN 0.660 nan 8.190 nan 0.000 0.454 201 R N 3.234 123.727 120.500 -0.011 0.000 2.483 201 R HA 0.448 4.788 4.340 0.000 0.000 0.303 201 R C -1.192 175.094 176.300 -0.023 0.000 0.987 201 R CA -0.671 55.426 56.100 -0.004 0.000 0.881 201 R CB 1.478 31.786 30.300 0.012 0.000 1.177 201 R HN 0.682 nan 8.270 nan 0.000 0.451 202 N N 2.251 120.941 118.700 -0.017 0.000 2.438 202 N HA 0.247 4.987 4.740 0.000 0.000 0.282 202 N C -0.913 174.587 175.510 -0.015 0.000 1.037 202 N CA -0.431 52.605 53.050 -0.023 0.000 0.942 202 N CB 1.056 39.533 38.487 -0.017 0.000 1.136 202 N HN 0.099 nan 8.380 nan 0.000 0.481 203 K N 1.784 122.173 120.400 -0.018 0.000 2.345 203 K HA 0.425 4.745 4.320 0.000 0.000 0.255 203 K C -0.969 175.620 176.600 -0.019 0.000 0.934 203 K CA -0.664 55.616 56.287 -0.012 0.000 0.801 203 K CB 1.615 34.113 32.500 -0.005 0.000 1.137 203 K HN 0.593 nan 8.250 nan 0.000 0.424 204 N N 1.342 120.030 118.700 -0.020 0.000 2.319 204 N HA 0.208 4.948 4.740 0.000 0.000 0.305 204 N C -1.349 174.136 175.510 -0.041 0.000 1.103 204 N CA -0.645 52.387 53.050 -0.031 0.000 0.815 204 N CB 1.016 39.488 38.487 -0.025 0.000 1.288 204 N HN 0.391 nan 8.380 nan 0.000 0.493 205 D N 0.937 121.292 120.400 -0.075 0.000 2.802 205 D HA -0.185 4.455 4.640 0.000 0.000 0.229 205 D C -0.747 175.514 176.300 -0.064 0.000 1.203 205 D CA 0.867 54.802 54.000 -0.109 0.000 0.712 205 D CB -0.750 39.998 40.800 -0.087 0.000 0.973 205 D HN 0.390 nan 8.370 nan 0.000 0.407 206 L N 0.350 121.539 121.223 -0.057 0.000 2.375 206 L HA 0.304 4.644 4.340 0.000 0.000 0.271 206 L C 1.689 178.539 176.870 -0.033 0.000 1.107 206 L CA -0.646 54.180 54.840 -0.024 0.000 0.806 206 L CB 1.124 43.180 42.059 -0.006 0.000 1.146 206 L HN 0.105 nan 8.230 nan 0.000 0.447 207 T N -1.438 113.105 114.554 -0.020 0.000 2.788 207 T HA 0.165 4.515 4.350 0.000 0.000 0.287 207 T C 1.176 175.863 174.700 -0.021 0.000 1.007 207 T CA -0.571 61.500 62.100 -0.049 0.000 1.005 207 T CB 0.862 69.704 68.868 -0.044 0.000 1.012 207 T HN 0.768 nan 8.240 nan 0.000 0.530 208 R N 0.727 121.211 120.500 -0.025 0.000 2.103 208 R HA -0.172 4.168 4.340 0.000 0.000 0.242 208 R C 1.759 178.066 176.300 0.011 0.000 1.142 208 R CA 1.793 57.892 56.100 -0.002 0.000 0.960 208 R CB -0.701 29.588 30.300 -0.019 0.000 0.858 208 R HN 0.662 nan 8.270 nan 0.000 0.439 209 E N 1.150 121.352 120.200 0.003 0.000 2.023 209 E HA -0.184 4.166 4.350 0.000 0.000 0.196 209 E C 1.975 178.584 176.600 0.016 0.000 1.003 209 E CA 2.042 58.450 56.400 0.013 0.000 0.809 209 E CB -0.200 29.504 29.700 0.007 0.000 0.755 209 E HN 0.549 nan 8.360 nan 0.000 0.449 210 E N 0.044 120.250 120.200 0.010 0.000 2.118 210 E HA -0.193 4.157 4.350 0.000 0.000 0.195 210 E C 2.114 178.723 176.600 0.016 0.000 0.992 210 E CA 0.959 57.364 56.400 0.008 0.000 0.804 210 E CB -0.203 29.501 29.700 0.007 0.000 0.741 210 E HN 0.280 nan 8.360 nan 0.000 0.458 211 I N 0.353 120.941 120.570 0.031 0.000 2.179 211 I HA -0.273 3.897 4.170 0.000 0.000 0.242 211 I C 2.310 178.471 176.117 0.072 0.000 1.088 211 I CA 0.903 62.238 61.300 0.057 0.000 1.357 211 I CB -0.248 37.796 38.000 0.073 0.000 1.051 211 I HN 0.017 nan 8.210 nan 0.000 0.409 212 V N 0.668 120.631 119.914 0.082 0.000 2.295 212 V HA -0.297 3.823 4.120 0.000 0.000 0.246 212 V C 2.496 178.564 176.094 -0.044 0.000 1.049 212 V CA 2.097 64.470 62.300 0.121 0.000 1.024 212 V CB -0.698 31.228 31.823 0.171 0.000 0.648 212 V HN 0.496 nan 8.190 nan 0.000 0.447 213 E N -0.127 120.054 120.200 -0.032 0.000 2.097 213 E HA -0.297 4.053 4.350 0.000 0.000 0.196 213 E C 2.188 178.716 176.600 -0.121 0.000 1.000 213 E CA 1.834 58.188 56.400 -0.076 0.000 0.804 213 E CB -0.134 29.547 29.700 -0.032 0.000 0.740 213 E HN 0.448 nan 8.360 nan 0.000 0.454 214 L N 0.466 121.648 121.223 -0.069 0.000 2.027 214 L HA -0.179 4.161 4.340 0.000 0.000 0.206 214 L C 2.356 179.175 176.870 -0.086 0.000 1.074 214 L CA 1.650 56.462 54.840 -0.046 0.000 0.745 214 L CB -0.363 41.705 42.059 0.014 0.000 0.898 214 L HN 0.211 nan 8.230 nan 0.000 0.433 215 M N -0.810 118.725 119.600 -0.108 0.000 2.159 215 M HA -0.184 4.296 4.480 0.000 0.000 0.263 215 M C 2.402 178.258 176.300 -0.740 0.000 1.063 215 M CA 1.474 56.681 55.300 -0.155 0.000 1.110 215 M CB -1.356 31.308 32.600 0.106 0.000 1.374 215 M HN 0.338 nan 8.290 nan 0.000 0.411 216 R N 0.776 120.609 120.500 -1.112 0.000 2.082 216 R HA -0.194 4.146 4.340 0.000 0.000 0.234 216 R C 1.599 177.587 176.300 -0.520 0.000 1.136 216 R CA 2.257 57.664 56.100 -1.156 0.000 0.935 216 R CB -0.200 29.680 30.300 -0.699 0.000 0.842 216 R HN 0.227 nan 8.270 nan 0.000 0.430 217 D N -0.140 120.073 120.400 -0.312 0.000 2.123 217 D HA -0.142 4.498 4.640 0.000 0.000 0.196 217 D C 1.910 178.136 176.300 -0.122 0.000 0.992 217 D CA 1.247 55.145 54.000 -0.169 0.000 0.833 217 D CB -0.129 40.608 40.800 -0.105 0.000 0.954 217 D HN 0.103 nan 8.370 nan 0.000 0.455 218 V N 0.885 120.743 119.914 -0.094 0.000 2.427 218 V HA -0.209 3.911 4.120 0.000 0.000 0.248 218 V C 2.488 178.600 176.094 0.029 0.000 1.051 218 V CA 1.874 64.196 62.300 0.037 0.000 1.048 218 V CB -0.635 31.301 31.823 0.188 0.000 0.666 218 V HN 0.303 nan 8.190 nan 0.000 0.456 219 S N -0.019 115.528 115.700 -0.254 0.000 2.423 219 S HA -0.174 4.296 4.470 0.000 0.000 0.231 219 S C 1.780 176.299 174.600 -0.135 0.000 1.014 219 S CA 1.101 59.072 58.200 -0.383 0.000 0.965 219 S CB -0.397 62.349 63.200 -0.757 0.000 0.785 219 S HN 0.629 nan 8.310 nan 0.000 0.495 220 K N 1.066 121.391 120.400 -0.125 0.000 2.487 220 K HA 0.212 4.532 4.320 0.000 0.000 0.192 220 K C 0.549 177.117 176.600 -0.053 0.000 1.027 220 K CA 0.171 56.412 56.287 -0.076 0.000 1.054 220 K CB 0.146 32.592 32.500 -0.091 0.000 0.824 220 K HN 0.581 nan 8.250 nan 0.000 0.510 221 E N 1.016 121.185 120.200 -0.051 0.000 2.369 221 E HA -0.002 4.348 4.350 0.000 0.000 0.255 221 E C -0.481 175.999 176.600 -0.200 0.000 1.172 221 E CA -0.284 56.025 56.400 -0.151 0.000 0.932 221 E CB 0.716 30.263 29.700 -0.254 0.000 1.040 221 E HN 0.018 nan 8.360 nan 0.000 0.454 225 S N 0.992 116.728 115.700 0.060 0.000 2.374 225 S HA -0.151 4.319 4.470 0.000 0.000 0.227 225 S C 1.860 176.533 174.600 0.121 0.000 1.037 225 S CA 1.501 59.748 58.200 0.079 0.000 1.024 225 S CB 0.112 63.354 63.200 0.071 0.000 0.861 225 S HN 0.231 nan 8.310 nan 0.000 0.456 226 K N 0.667 121.128 120.400 0.102 0.000 2.444 226 K HA 0.224 4.544 4.320 0.000 0.000 0.193 226 K C 0.371 177.049 176.600 0.131 0.000 1.024 226 K CA 0.133 56.520 56.287 0.167 0.000 1.077 226 K CB 0.263 32.821 32.500 0.098 0.000 0.833 226 K HN 0.214 nan 8.250 nan 0.000 0.517 227 R N -0.772 119.727 120.500 -0.001 0.000 2.536 227 R HA 0.293 4.633 4.340 0.000 0.000 0.279 227 R C 0.600 176.694 176.300 -0.344 0.000 1.001 227 R CA -0.267 55.797 56.100 -0.060 0.000 1.027 227 R CB 1.543 31.875 30.300 0.055 0.000 1.096 227 R HN -0.060 nan 8.270 nan 0.000 0.502 228 S N -0.012 115.548 115.700 -0.235 0.000 2.404 228 S HA -0.005 4.465 4.470 0.000 0.000 0.223 228 S C 0.521 175.004 174.600 -0.194 0.000 1.040 228 S CA 0.626 58.655 58.200 -0.285 0.000 0.957 228 S CB 0.258 63.450 63.200 -0.014 0.000 0.826 228 S HN 0.771 nan 8.310 nan 0.000 0.491 229 S N -0.105 115.549 115.700 -0.077 0.000 2.705 229 S HA 0.754 5.224 4.470 0.000 0.000 0.280 229 S C -1.575 173.103 174.600 0.130 0.000 1.174 229 S CA -0.859 57.343 58.200 0.004 0.000 0.823 229 S CB 1.616 64.859 63.200 0.072 0.000 1.162 229 S HN 0.160 nan 8.310 nan 0.000 0.487 230 F N 0.752 120.631 119.950 -0.119 0.000 2.561 230 F HA 0.773 5.300 4.527 -0.000 0.000 0.313 230 F C -1.701 173.886 175.800 -0.355 0.000 1.126 230 F CA -0.805 57.058 58.000 -0.228 0.000 0.918 230 F CB 1.819 40.578 39.000 -0.400 0.000 1.199 230 F HN 0.579 nan 8.300 nan 0.000 0.444 231 V N 5.370 124.569 119.914 -1.191 0.000 2.588 231 V HA 0.459 4.579 4.120 0.000 0.000 0.304 231 V C -1.126 174.053 176.094 -1.525 0.000 1.042 231 V CA -0.846 60.720 62.300 -1.223 0.000 0.877 231 V CB 1.648 32.864 31.823 -1.011 0.000 0.996 231 V HN 0.988 nan 8.190 nan 0.000 0.425 232 C N 6.044 124.502 119.300 -1.403 0.000 2.381 232 C HA 0.783 5.243 4.460 0.000 0.000 0.328 232 C C -0.537 174.106 174.990 -0.579 0.000 1.190 232 C CA -0.226 58.186 59.018 -1.010 0.000 1.369 232 C CB 0.555 27.657 27.740 -1.062 0.000 2.029 232 C HN 0.706 nan 8.230 nan 0.000 0.448 233 V N 7.743 127.407 119.914 -0.417 0.000 2.370 233 V HA 0.462 4.582 4.120 0.000 0.000 0.283 233 V C -0.180 175.844 176.094 -0.117 0.000 1.023 233 V CA -0.284 61.864 62.300 -0.252 0.000 0.857 233 V CB 1.428 33.085 31.823 -0.277 0.000 0.985 233 V HN 0.752 nan 8.190 nan 0.000 0.443 234 L N 6.516 127.716 121.223 -0.038 0.000 2.298 234 L HA 0.585 4.925 4.340 0.000 0.000 0.284 234 L C -0.711 176.174 176.870 0.025 0.000 1.013 234 L CA -0.305 54.547 54.840 0.020 0.000 0.824 234 L CB 1.353 43.458 42.059 0.077 0.000 1.221 234 L HN 0.427 nan 8.230 nan 0.000 0.418 235 L N 3.395 124.632 121.223 0.024 0.000 2.316 235 L HA 0.705 5.045 4.340 0.000 0.000 0.280 235 L C -0.055 176.853 176.870 0.064 0.000 1.006 235 L CA -0.017 54.839 54.840 0.026 0.000 0.836 235 L CB 1.584 43.645 42.059 0.004 0.000 1.221 235 L HN 0.702 nan 8.230 nan 0.000 0.418 236 S N 0.518 116.270 115.700 0.087 0.000 2.654 236 S HA 0.381 4.851 4.470 0.000 0.000 0.267 236 S C -1.221 173.444 174.600 0.108 0.000 1.151 236 S CA -0.721 57.591 58.200 0.186 0.000 0.873 236 S CB 1.043 64.427 63.200 0.307 0.000 1.181 236 S HN 0.599 nan 8.310 nan 0.000 0.489 237 H N -0.003 119.187 119.070 0.201 0.000 2.544 237 H HA 0.656 5.212 4.556 0.000 0.000 0.365 237 H C 0.662 176.100 175.328 0.183 0.000 1.268 237 H CA 0.860 56.887 56.048 -0.036 0.000 1.400 237 H CB 1.021 30.477 29.762 -0.509 0.000 1.538 237 H HN 0.998 nan 8.280 nan 0.000 0.597 238 G N -0.199 108.782 108.800 0.301 0.000 2.320 238 G HA2 0.329 4.289 3.960 0.000 0.000 0.296 238 G HA3 0.329 4.289 3.960 0.000 0.000 0.296 238 G C -1.524 173.549 174.900 0.288 0.000 1.306 238 G CA -0.708 44.657 45.100 0.440 0.000 0.836 238 G HN 0.515 nan 8.290 nan 0.000 0.517 239 E N -0.882 119.463 120.200 0.242 0.000 2.458 239 E HA 0.401 4.751 4.350 0.000 0.000 0.278 239 E C -1.167 175.487 176.600 0.090 0.000 1.004 239 E CA -1.090 55.398 56.400 0.145 0.000 0.823 239 E CB 2.209 32.001 29.700 0.153 0.000 1.396 239 E HN 0.448 nan 8.360 nan 0.000 0.463 240 E N 0.281 120.515 120.200 0.058 0.000 2.694 240 E HA 0.048 4.398 4.350 0.000 0.000 0.250 240 E C 0.696 177.309 176.600 0.022 0.000 0.963 240 E CA 1.783 58.203 56.400 0.034 0.000 0.949 240 E CB -0.269 29.445 29.700 0.023 0.000 0.911 240 E HN 0.736 nan 8.360 nan 0.000 0.500 241 G N 3.905 112.714 108.800 0.014 0.000 2.168 241 G HA2 -0.270 3.690 3.960 0.000 0.000 0.257 241 G HA3 -0.270 3.690 3.960 0.000 0.000 0.257 241 G C 0.192 175.087 174.900 -0.009 0.000 0.997 241 G CA 0.472 45.569 45.100 -0.005 0.000 0.708 241 G HN 0.502 nan 8.290 nan 0.000 0.520 242 I N -0.277 120.301 120.570 0.013 0.000 2.722 242 I HA 0.629 4.799 4.170 0.000 0.000 0.295 242 I C -0.327 175.826 176.117 0.060 0.000 1.161 242 I CA -1.480 59.814 61.300 -0.010 0.000 1.032 242 I CB 2.095 40.057 38.000 -0.062 0.000 1.244 242 I HN 0.186 nan 8.210 nan 0.000 0.421 243 I N 1.212 121.809 120.570 0.044 0.000 2.730 243 I HA 0.603 4.773 4.170 0.000 0.000 0.298 243 I C -1.510 174.697 176.117 0.149 0.000 1.089 243 I CA -0.413 60.995 61.300 0.181 0.000 1.041 243 I CB 1.564 39.660 38.000 0.159 0.000 1.235 243 I HN 0.164 nan 8.210 nan 0.000 0.423 244 F N 3.508 123.567 119.950 0.182 0.000 2.404 244 F HA 0.749 5.276 4.527 -0.000 0.000 0.345 244 F C 1.240 177.187 175.800 0.245 0.000 1.110 244 F CA 0.053 58.193 58.000 0.233 0.000 1.130 244 F CB 1.456 40.651 39.000 0.326 0.000 1.129 244 F HN 0.797 nan 8.300 nan 0.000 0.500 245 G N 0.499 109.453 108.800 0.255 0.000 2.563 245 G HA2 0.316 4.276 3.960 0.000 0.000 0.283 245 G HA3 0.316 4.276 3.960 0.000 0.000 0.283 245 G C 0.850 175.837 174.900 0.145 0.000 1.309 245 G CA -0.017 45.158 45.100 0.124 0.000 1.022 245 G HN 0.687 nan 8.290 nan 0.000 0.501 246 T N -1.893 112.623 114.554 -0.062 0.000 2.962 246 T HA -0.056 4.294 4.350 0.000 0.000 0.270 246 T C 0.940 175.579 174.700 -0.103 0.000 1.088 246 T CA 1.043 63.058 62.100 -0.141 0.000 1.127 246 T CB -0.404 68.385 68.868 -0.132 0.000 0.883 246 T HN 0.618 nan 8.240 nan 0.000 0.493 255 P HA 0.574 nan 4.420 nan 0.000 0.279 255 P C -0.857 176.285 177.300 -0.264 0.000 1.252 255 P CA -0.475 62.253 63.100 -0.619 0.000 0.811 255 P CB 2.169 33.358 31.700 -0.853 0.000 1.035 256 V N 2.535 122.328 119.914 -0.202 0.000 2.524 256 V HA 0.159 4.279 4.120 0.000 0.000 0.297 256 V C -0.064 175.985 176.094 -0.074 0.000 1.035 256 V CA -0.747 61.504 62.300 -0.082 0.000 0.867 256 V CB 1.531 33.351 31.823 -0.006 0.000 1.004 256 V HN 0.647 nan 8.190 nan 0.000 0.426 257 D N 4.710 125.069 120.400 -0.068 0.000 2.382 257 D HA 0.135 4.775 4.640 0.000 0.000 0.245 257 D C 1.234 177.514 176.300 -0.033 0.000 1.120 257 D CA -0.403 53.562 54.000 -0.057 0.000 0.890 257 D CB 1.919 42.683 40.800 -0.061 0.000 1.201 257 D HN 0.331 nan 8.370 nan 0.000 0.433 258 L N 1.085 122.290 121.223 -0.029 0.000 2.013 258 L HA -0.248 4.092 4.340 0.000 0.000 0.212 258 L C 2.707 179.538 176.870 -0.065 0.000 1.073 258 L CA 1.608 56.428 54.840 -0.033 0.000 0.753 258 L CB -0.469 41.562 42.059 -0.047 0.000 0.890 258 L HN 0.572 nan 8.230 nan 0.000 0.432 259 K N 0.681 121.034 120.400 -0.078 0.000 2.059 259 K HA -0.309 4.011 4.320 0.000 0.000 0.212 259 K C 2.206 178.737 176.600 -0.114 0.000 1.050 259 K CA 2.117 58.345 56.287 -0.098 0.000 0.927 259 K CB -0.103 32.346 32.500 -0.086 0.000 0.714 259 K HN 0.126 nan 8.250 nan 0.000 0.447 260 K N 0.975 121.313 120.400 -0.102 0.000 2.063 260 K HA -0.144 4.176 4.320 0.000 0.000 0.208 260 K C 2.036 178.538 176.600 -0.162 0.000 1.048 260 K CA 1.850 58.046 56.287 -0.152 0.000 0.928 260 K CB -0.206 32.242 32.500 -0.087 0.000 0.713 260 K HN 0.484 nan 8.250 nan 0.000 0.442 261 I N -2.960 117.641 120.570 0.050 0.000 3.578 261 I HA 0.029 4.199 4.170 0.000 0.000 0.295 261 I C 1.295 177.643 176.117 0.384 0.000 1.280 261 I CA 0.632 62.131 61.300 0.332 0.000 1.347 261 I CB 0.167 38.387 38.000 0.367 0.000 1.051 261 I HN -0.071 nan 8.210 nan 0.000 0.460 262 T N 1.211 115.820 114.554 0.092 0.000 3.031 262 T HA 0.060 4.410 4.350 0.000 0.000 0.254 262 T C 1.621 176.373 174.700 0.085 0.000 1.060 262 T CA 0.692 62.809 62.100 0.028 0.000 1.135 262 T CB -0.144 68.552 68.868 -0.288 0.000 0.896 262 T HN 0.346 nan 8.240 nan 0.000 0.472 263 N N 1.226 119.869 118.700 -0.095 0.000 2.364 263 N HA -0.011 4.729 4.740 0.000 0.000 0.183 263 N C 1.230 176.637 175.510 -0.171 0.000 1.022 263 N CA 0.736 53.688 53.050 -0.162 0.000 0.883 263 N CB -0.419 37.904 38.487 -0.273 0.000 0.965 263 N HN 0.351 nan 8.380 nan 0.000 0.438 264 F N -0.334 119.543 119.950 -0.122 0.000 2.333 264 F HA -0.065 4.462 4.527 -0.000 0.000 0.300 264 F C 1.262 176.720 175.800 -0.569 0.000 1.083 264 F CA 0.770 58.538 58.000 -0.388 0.000 1.395 264 F CB -0.420 38.214 39.000 -0.610 0.000 1.056 264 F HN -0.010 nan 8.300 nan 0.000 0.529 265 F N -0.190 119.850 119.950 0.150 0.000 2.678 265 F HA 0.191 4.718 4.527 0.000 0.000 0.305 265 F C 1.106 176.930 175.800 0.040 0.000 1.090 265 F CA -0.654 57.383 58.000 0.061 0.000 1.272 265 F CB -0.350 38.727 39.000 0.128 0.000 1.060 265 F HN -0.258 nan 8.300 nan 0.000 0.576 266 R N 0.209 120.788 120.500 0.133 0.000 2.539 266 R HA 0.417 4.757 4.340 0.000 0.000 0.275 266 R C 1.480 177.811 176.300 0.053 0.000 1.077 266 R CA 0.256 56.406 56.100 0.084 0.000 1.097 266 R CB 0.215 30.536 30.300 0.035 0.000 1.018 266 R HN 0.215 nan 8.270 nan 0.000 0.483 267 G N 2.826 111.659 108.800 0.055 0.000 2.900 267 G HA2 -0.492 3.468 3.960 0.000 0.000 0.255 267 G HA3 -0.492 3.468 3.960 0.000 0.000 0.255 267 G C 0.849 175.766 174.900 0.028 0.000 1.105 267 G CA 1.684 46.810 45.100 0.044 0.000 0.735 267 G HN 0.954 nan 8.290 nan 0.000 0.652 268 D N 0.070 120.480 120.400 0.016 0.000 2.224 268 D HA 0.014 4.654 4.640 0.000 0.000 0.205 268 D C 2.458 178.759 176.300 0.000 0.000 0.965 268 D CA 0.951 54.955 54.000 0.007 0.000 0.852 268 D CB -0.427 40.373 40.800 -0.000 0.000 0.947 268 D HN 0.384 nan 8.370 nan 0.000 0.494 269 R N -0.413 120.084 120.500 -0.006 0.000 2.057 269 R HA 0.165 4.505 4.340 0.000 0.000 0.224 269 R C 0.669 176.958 176.300 -0.018 0.000 1.136 269 R CA 0.739 56.830 56.100 -0.016 0.000 0.968 269 R CB -0.379 29.902 30.300 -0.031 0.000 0.863 269 R HN 0.224 nan 8.270 nan 0.000 0.433 270 C N 1.643 120.933 119.300 -0.017 0.000 2.170 270 C HA 0.402 4.862 4.460 0.000 0.000 0.339 270 C C 1.314 176.313 174.990 0.015 0.000 1.056 270 C CA -1.028 57.978 59.018 -0.019 0.000 1.535 270 C CB -0.312 27.395 27.740 -0.054 0.000 1.785 270 C HN 0.362 nan 8.230 nan 0.000 0.440 271 R N 1.668 122.180 120.500 0.021 0.000 2.189 271 R HA -0.019 4.321 4.340 0.000 0.000 0.223 271 R C 2.058 178.383 176.300 0.042 0.000 1.092 271 R CA 1.672 57.791 56.100 0.031 0.000 0.989 271 R CB -0.047 30.269 30.300 0.027 0.000 0.876 271 R HN 0.725 nan 8.270 nan 0.000 0.457 272 S N -0.397 115.336 115.700 0.055 0.000 2.522 272 S HA 0.050 4.520 4.470 0.000 0.000 0.227 272 S C 1.299 175.927 174.600 0.047 0.000 0.986 272 S CA 0.541 58.788 58.200 0.077 0.000 0.929 272 S CB 0.127 63.414 63.200 0.145 0.000 0.769 272 S HN 0.272 nan 8.310 nan 0.000 0.529 273 L N 1.069 122.298 121.223 0.009 0.000 2.693 273 L HA 0.156 4.496 4.340 0.000 0.000 0.235 273 L C 0.073 176.945 176.870 0.005 0.000 1.127 273 L CA -0.007 54.812 54.840 -0.034 0.000 0.914 273 L CB -0.074 41.931 42.059 -0.090 0.000 1.193 273 L HN 0.088 nan 8.230 nan 0.000 0.502 274 T N 0.987 115.560 114.554 0.032 0.000 2.822 274 T HA 0.198 4.548 4.350 0.000 0.000 0.288 274 T C 1.230 175.972 174.700 0.069 0.000 0.991 274 T CA 1.109 63.240 62.100 0.053 0.000 1.176 274 T CB 0.577 69.477 68.868 0.053 0.000 0.951 274 T HN 0.591 nan 8.240 nan 0.000 0.526 275 G N 3.019 111.875 108.800 0.094 0.000 2.176 275 G HA2 -0.230 3.730 3.960 0.000 0.000 0.253 275 G HA3 -0.230 3.730 3.960 0.000 0.000 0.253 275 G C 0.023 175.024 174.900 0.169 0.000 0.979 275 G CA 0.049 45.237 45.100 0.148 0.000 0.641 275 G HN 0.670 nan 8.290 nan 0.000 0.530 276 K N 1.112 121.537 120.400 0.041 0.000 2.208 276 K HA 0.533 4.853 4.320 0.000 0.000 0.247 276 K C -2.580 173.879 176.600 -0.235 0.000 0.953 276 K CA -2.099 54.130 56.287 -0.097 0.000 0.837 276 K CB 2.404 34.825 32.500 -0.131 0.000 1.131 276 K HN -0.004 nan 8.250 nan 0.000 0.431 277 P HA 0.063 nan 4.420 nan 0.000 0.271 277 P C -1.292 175.903 177.300 -0.174 0.000 1.233 277 P CA -0.050 62.760 63.100 -0.484 0.000 0.764 277 P CB 0.443 31.725 31.700 -0.696 0.000 0.825 278 K N 3.949 124.317 120.400 -0.054 0.000 2.389 278 K HA 0.426 4.746 4.320 0.000 0.000 0.261 278 K C -0.227 176.381 176.600 0.013 0.000 1.014 278 K CA -0.478 55.832 56.287 0.039 0.000 0.920 278 K CB 0.917 33.558 32.500 0.235 0.000 1.149 278 K HN 0.434 nan 8.250 nan 0.000 0.444 279 L N 3.883 124.957 121.223 -0.248 0.000 2.295 279 L HA 0.521 4.861 4.340 0.000 0.000 0.285 279 L C -0.700 175.849 176.870 -0.535 0.000 1.035 279 L CA -0.795 53.903 54.840 -0.237 0.000 0.806 279 L CB 0.497 42.417 42.059 -0.232 0.000 1.214 279 L HN 0.402 nan 8.230 nan 0.000 0.426 280 F N 3.660 123.503 119.950 -0.179 0.000 2.460 280 F HA 0.515 5.042 4.527 0.000 0.000 0.341 280 F C 0.048 175.773 175.800 -0.125 0.000 1.130 280 F CA -0.405 57.490 58.000 -0.175 0.000 0.962 280 F CB 1.512 40.452 39.000 -0.100 0.000 1.171 280 F HN 0.227 nan 8.300 nan 0.000 0.436 281 I N 5.284 125.820 120.570 -0.057 0.000 2.339 281 I HA 0.435 4.605 4.170 0.000 0.000 0.290 281 I C -0.584 175.532 176.117 -0.002 0.000 0.994 281 I CA -0.421 60.860 61.300 -0.032 0.000 1.191 281 I CB 1.286 39.236 38.000 -0.083 0.000 1.343 281 I HN 0.413 nan 8.210 nan 0.000 0.458 282 I N 5.998 126.587 120.570 0.031 0.000 2.439 282 I HA 0.233 4.403 4.170 0.000 0.000 0.285 282 I C -0.516 175.619 176.117 0.032 0.000 1.021 282 I CA -0.727 60.598 61.300 0.041 0.000 1.091 282 I CB 1.761 39.799 38.000 0.064 0.000 1.242 282 I HN 0.475 nan 8.210 nan 0.000 0.439 283 Q N 6.497 126.312 119.800 0.025 0.000 2.465 283 Q HA 0.774 5.114 4.340 0.000 0.000 0.237 283 Q C -1.255 174.760 176.000 0.026 0.000 1.051 283 Q CA -0.374 55.440 55.803 0.018 0.000 0.874 283 Q CB 1.198 29.939 28.738 0.005 0.000 1.207 283 Q HN 0.773 nan 8.270 nan 0.000 0.508 284 A N 2.328 125.168 122.820 0.034 0.000 2.590 284 A HA 0.508 4.828 4.320 0.000 0.000 0.296 284 A C -0.751 176.865 177.584 0.053 0.000 1.050 284 A CA -0.778 51.289 52.037 0.051 0.000 0.697 284 A CB 0.439 19.498 19.000 0.100 0.000 1.277 284 A HN 0.660 nan 8.150 nan 0.000 0.411 285 C N 0.678 120.011 119.300 0.056 0.000 2.703 285 C HA 0.361 4.821 4.460 0.000 0.000 0.411 285 C C 1.572 176.604 174.990 0.069 0.000 1.290 285 C CA 0.035 59.084 59.018 0.053 0.000 2.054 285 C CB -0.220 27.550 27.740 0.050 0.000 2.732 285 C HN 0.829 nan 8.230 nan 0.000 0.650 286 R N 1.086 121.617 120.500 0.051 0.000 2.613 286 R HA 0.428 4.768 4.340 0.000 0.000 0.361 286 R C 0.599 176.925 176.300 0.044 0.000 1.072 286 R CA 0.401 56.531 56.100 0.050 0.000 1.089 286 R CB 0.404 30.725 30.300 0.036 0.000 1.343 286 R HN 1.054 nan 8.270 nan 0.000 0.571 287 G N -0.187 108.640 108.800 0.045 0.000 2.320 287 G HA2 -0.169 3.791 3.960 0.000 0.000 0.274 287 G HA3 -0.169 3.791 3.960 0.000 0.000 0.274 287 G C 0.127 175.041 174.900 0.023 0.000 1.324 287 G CA -0.072 45.049 45.100 0.034 0.000 0.957 287 G HN 0.015 nan 8.290 nan 0.000 0.481 288 T N -2.034 112.529 114.554 0.015 0.000 3.043 288 T HA 0.419 4.769 4.350 0.000 0.000 0.272 288 T C 0.443 175.146 174.700 0.005 0.000 0.990 288 T CA 0.618 62.722 62.100 0.007 0.000 0.897 288 T CB 0.374 69.243 68.868 0.001 0.000 1.111 288 T HN 0.534 nan 8.240 nan 0.000 0.529 289 E N 1.253 121.457 120.200 0.008 0.000 2.415 289 E HA 0.397 4.747 4.350 0.000 0.000 0.262 289 E C -0.762 175.841 176.600 0.005 0.000 1.038 289 E CA 0.000 56.404 56.400 0.006 0.000 0.921 289 E CB 0.722 30.426 29.700 0.007 0.000 0.950 289 E HN 0.415 nan 8.360 nan 0.000 0.438 290 L N 2.094 123.319 121.223 0.003 0.000 2.346 290 L HA 0.305 4.646 4.340 0.000 0.000 0.274 290 L C -0.117 176.755 176.870 0.003 0.000 1.007 290 L CA -0.730 54.112 54.840 0.003 0.000 0.818 290 L CB 1.654 43.714 42.059 0.001 0.000 1.284 290 L HN 0.431 nan 8.230 nan 0.000 0.424 291 D N 1.105 121.507 120.400 0.003 0.000 2.359 291 D HA 0.166 4.806 4.640 0.000 0.000 0.230 291 D C 0.189 176.491 176.300 0.002 0.000 1.118 291 D CA -0.360 53.642 54.000 0.003 0.000 0.844 291 D CB 1.609 42.412 40.800 0.004 0.000 1.059 291 D HN 0.586 nan 8.370 nan 0.000 0.493 292 C N 3.217 122.518 119.300 0.002 0.000 2.576 292 C HA 0.337 4.797 4.460 0.000 0.000 0.267 292 C C 1.403 176.394 174.990 0.001 0.000 1.364 292 C CA 0.230 59.249 59.018 0.001 0.000 1.723 292 C CB -1.426 26.314 27.740 0.001 0.000 1.778 292 C HN 0.861 nan 8.230 nan 0.000 0.572 293 G N 0.922 109.723 108.800 0.002 0.000 2.894 293 G HA2 -0.064 3.896 3.960 0.000 0.000 0.247 293 G HA3 -0.064 3.896 3.960 0.000 0.000 0.247 293 G C -0.985 173.915 174.900 0.001 0.000 1.442 293 G CA 0.171 45.272 45.100 0.002 0.000 0.897 293 G HN 0.596 nan 8.290 nan 0.000 0.550 294 I N -0.641 119.930 120.570 0.001 0.000 3.093 294 I HA 0.730 4.900 4.170 0.000 0.000 0.308 294 I C 0.010 176.127 176.117 0.001 0.000 1.303 294 I CA 0.547 61.848 61.300 0.001 0.000 0.975 294 I CB 1.796 39.797 38.000 0.001 0.000 1.286 294 I HN 1.831 nan 8.210 nan 0.000 0.459 295 E N 0.000 120.201 120.200 0.001 0.000 2.725 295 E HA 0.000 4.350 4.350 0.000 0.000 0.291 295 E CA 0.000 56.401 56.400 0.001 0.000 0.976 295 E CB 0.000 29.701 29.700 0.001 0.000 0.812 295 E HN 0.000 nan 8.360 nan 0.000 0.440