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 1sc4_1_A DATA FIRST_RESID 132 DATA SEQUENCE NVKLCSLEEA QRIWKQKSAE IYPIMDKSSR TRLALIICNE EFDSIPRRTG DATA SEQUENCE AEVDITGMTM LLQNLGYSVD VKKNLTASDM TTELEAFAHR PEHKTSDSTF DATA SEQUENCE LVFMSHGIRE GICGKKHSEQ VPDILQLNAI FNMLNTKNCP SLKDKPKVII DATA SEQUENCE IQAARGDSPG VVWFKD 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 132 N HA 0.000 nan 4.740 nan 0.000 0.220 132 N C 0.000 175.509 175.510 -0.001 0.000 1.280 132 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 132 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 133 V N 2.489 122.403 119.914 -0.000 0.000 2.432 133 V HA 0.286 4.406 4.120 -0.000 0.000 0.275 133 V C 0.830 176.929 176.094 0.009 0.000 1.043 133 V CA -0.567 61.736 62.300 0.004 0.000 0.925 133 V CB 1.499 33.325 31.823 0.005 0.000 0.985 133 V HN -0.035 nan 8.190 nan 0.000 0.466 134 K N 3.539 123.946 120.400 0.011 0.000 2.472 134 K HA 0.109 4.429 4.320 -0.000 0.000 0.280 134 K C -0.462 176.148 176.600 0.018 0.000 1.028 134 K CA -0.331 55.964 56.287 0.014 0.000 1.045 134 K CB 0.288 32.797 32.500 0.015 0.000 0.902 134 K HN 0.325 nan 8.250 nan 0.000 0.478 135 L N 3.323 124.556 121.223 0.017 0.000 2.436 135 L HA 0.080 4.420 4.340 -0.000 0.000 0.265 135 L C 0.040 176.926 176.870 0.027 0.000 1.168 135 L CA 0.050 54.903 54.840 0.021 0.000 0.815 135 L CB 0.929 42.998 42.059 0.017 0.000 1.109 135 L HN 0.696 nan 8.230 nan 0.000 0.462 136 C N 2.828 122.148 119.300 0.034 0.000 2.415 136 C HA 0.556 5.016 4.460 -0.000 0.000 0.369 136 C C 0.676 175.690 174.990 0.040 0.000 1.279 136 C CA -0.915 58.128 59.018 0.041 0.000 1.886 136 C CB -0.840 26.933 27.740 0.055 0.000 2.468 136 C HN 0.899 nan 8.230 nan 0.000 0.553 137 S N 5.580 121.302 115.700 0.038 0.000 2.592 137 S HA 0.265 4.735 4.470 -0.000 0.000 0.271 137 S C 0.928 175.555 174.600 0.043 0.000 1.326 137 S CA -0.727 57.493 58.200 0.034 0.000 1.024 137 S CB 0.738 63.956 63.200 0.029 0.000 0.921 137 S HN 0.764 nan 8.310 nan 0.000 0.527 138 L N 0.807 122.051 121.223 0.036 0.000 2.191 138 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 138 L C 2.363 179.259 176.870 0.044 0.000 1.103 138 L CA 1.344 56.207 54.840 0.038 0.000 0.769 138 L CB -0.515 41.557 42.059 0.021 0.000 0.908 138 L HN 0.705 nan 8.230 nan 0.000 0.438 139 E N -0.479 119.744 120.200 0.039 0.000 2.046 139 E HA -0.245 4.105 4.350 -0.000 0.000 0.190 139 E C 2.030 178.663 176.600 0.054 0.000 0.982 139 E CA 1.068 57.492 56.400 0.040 0.000 0.800 139 E CB -0.078 29.640 29.700 0.030 0.000 0.756 139 E HN 0.332 nan 8.360 nan 0.000 0.449 140 E N 0.694 120.926 120.200 0.054 0.000 2.110 140 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 140 E C 1.873 178.526 176.600 0.089 0.000 0.988 140 E CA 1.342 57.778 56.400 0.059 0.000 0.804 140 E CB -0.231 29.498 29.700 0.048 0.000 0.745 140 E HN 0.251 nan 8.360 nan 0.000 0.458 141 A N 0.318 123.204 122.820 0.111 0.000 1.908 141 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 141 A C 2.124 179.874 177.584 0.277 0.000 1.181 141 A CA 1.669 53.818 52.037 0.187 0.000 0.627 141 A CB -0.545 18.557 19.000 0.171 0.000 0.818 141 A HN 0.240 nan 8.150 nan 0.000 0.445 142 Q N -0.768 119.139 119.800 0.178 0.000 2.172 142 Q HA -0.064 4.276 4.340 -0.000 0.000 0.200 142 Q C 2.140 178.243 176.000 0.172 0.000 0.964 142 Q CA 1.166 57.072 55.803 0.172 0.000 0.855 142 Q CB -0.492 28.292 28.738 0.077 0.000 0.918 142 Q HN 0.717 nan 8.270 nan 0.000 0.444 143 R N 0.433 121.005 120.500 0.119 0.000 2.092 143 R HA -0.035 4.305 4.340 -0.000 0.000 0.231 143 R C 2.123 178.472 176.300 0.082 0.000 1.119 143 R CA 0.790 56.942 56.100 0.086 0.000 0.970 143 R CB -0.153 30.182 30.300 0.058 0.000 0.864 143 R HN 0.240 nan 8.270 nan 0.000 0.440 144 I N -0.912 119.710 120.570 0.088 0.000 2.252 144 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 144 I C 1.717 177.828 176.117 -0.010 0.000 1.102 144 I CA 1.207 62.516 61.300 0.016 0.000 1.385 144 I CB -0.218 37.772 38.000 -0.018 0.000 1.064 144 I HN 0.249 nan 8.210 nan 0.000 0.414 145 W N 1.194 122.500 121.300 0.010 0.000 2.467 145 W HA -0.098 4.562 4.660 -0.000 0.000 0.275 145 W C 2.457 178.977 176.519 0.002 0.000 1.239 145 W CA 0.861 58.210 57.345 0.007 0.000 1.266 145 W CB 0.021 29.485 29.460 0.008 0.000 1.112 145 W HN -0.063 nan 8.180 nan 0.000 0.576 146 K N -0.304 120.223 120.400 0.212 0.000 2.186 146 K HA -0.094 4.226 4.320 -0.000 0.000 0.202 146 K C 1.879 178.522 176.600 0.071 0.000 1.052 146 K CA 0.883 57.247 56.287 0.128 0.000 0.965 146 K CB -0.109 32.448 32.500 0.095 0.000 0.746 146 K HN 0.203 nan 8.250 nan 0.000 0.457 147 Q N 0.233 120.059 119.800 0.043 0.000 2.172 147 Q HA -0.037 4.303 4.340 -0.000 0.000 0.200 147 Q C -0.059 175.934 176.000 -0.012 0.000 0.964 147 Q CA 1.025 56.833 55.803 0.009 0.000 0.855 147 Q CB 0.319 29.053 28.738 -0.006 0.000 0.918 147 Q HN -0.059 nan 8.270 nan 0.000 0.444 148 K N -0.787 119.594 120.400 -0.031 0.000 2.541 148 K HA 0.210 4.530 4.320 -0.000 0.000 0.250 148 K C -0.195 176.385 176.600 -0.034 0.000 0.950 148 K CA -0.150 56.102 56.287 -0.060 0.000 0.805 148 K CB 1.977 34.402 32.500 -0.124 0.000 1.166 148 K HN -0.159 nan 8.250 nan 0.000 0.430 149 S N 1.927 117.634 115.700 0.012 0.000 2.396 149 S HA -0.037 4.433 4.470 -0.000 0.000 0.204 149 S C 1.072 175.733 174.600 0.102 0.000 1.060 149 S CA 1.516 59.766 58.200 0.083 0.000 1.098 149 S CB -0.050 63.186 63.200 0.060 0.000 1.022 149 S HN 0.686 nan 8.310 nan 0.000 0.413 150 A N 0.664 123.509 122.820 0.043 0.000 2.684 150 A HA 0.368 4.688 4.320 -0.000 0.000 0.288 150 A C 0.545 178.080 177.584 -0.082 0.000 1.337 150 A CA -0.327 51.730 52.037 0.034 0.000 0.946 150 A CB -0.031 18.996 19.000 0.044 0.000 1.093 150 A HN 0.565 nan 8.150 nan 0.000 0.543 151 E N -0.118 119.988 120.200 -0.157 0.000 2.499 151 E HA 0.246 4.596 4.350 -0.000 0.000 0.199 151 E C -0.701 175.704 176.600 -0.324 0.000 1.016 151 E CA 0.219 56.491 56.400 -0.213 0.000 0.933 151 E CB 0.359 29.965 29.700 -0.157 0.000 1.050 151 E HN 0.644 nan 8.360 nan 0.000 0.462 152 I N 0.571 120.891 120.570 -0.417 0.000 2.509 152 I HA 0.195 4.365 4.170 -0.000 0.000 0.293 152 I C -0.454 175.467 176.117 -0.326 0.000 1.020 152 I CA -1.135 59.882 61.300 -0.473 0.000 1.088 152 I CB 1.218 38.742 38.000 -0.794 0.000 1.267 152 I HN -0.133 nan 8.210 nan 0.000 0.430 153 Y N 6.297 126.532 120.300 -0.108 0.000 2.620 153 Y HA 0.109 4.659 4.550 -0.000 0.000 0.330 153 Y C -1.651 174.290 175.900 0.068 0.000 1.186 153 Y CA -1.242 56.855 58.100 -0.007 0.000 1.467 153 Y CB -0.284 38.180 38.460 0.007 0.000 1.262 153 Y HN 0.313 nan 8.280 nan 0.000 0.550 154 P HA 0.184 nan 4.420 nan 0.000 0.276 154 P C -0.675 176.772 177.300 0.244 0.000 1.230 154 P CA -0.178 63.112 63.100 0.317 0.000 0.776 154 P CB 0.853 32.701 31.700 0.246 0.000 0.888 155 I N -0.535 120.178 120.570 0.238 0.000 2.498 155 I HA 0.508 4.678 4.170 -0.000 0.000 0.301 155 I C 0.357 176.536 176.117 0.102 0.000 0.984 155 I CA -1.293 60.100 61.300 0.155 0.000 1.204 155 I CB 1.123 39.214 38.000 0.152 0.000 1.362 155 I HN 0.126 nan 8.210 nan 0.000 0.471 156 M N 2.462 122.100 119.600 0.063 0.000 2.368 156 M HA 0.252 4.732 4.480 -0.000 0.000 0.311 156 M C -0.256 176.054 176.300 0.017 0.000 1.168 156 M CA -0.278 55.044 55.300 0.036 0.000 1.044 156 M CB 0.776 33.391 32.600 0.025 0.000 1.506 156 M HN 0.635 nan 8.290 nan 0.000 0.475 157 D N 1.334 121.738 120.400 0.007 0.000 2.531 157 D HA -0.069 4.571 4.640 -0.000 0.000 0.239 157 D C 0.909 177.203 176.300 -0.011 0.000 1.144 157 D CA 0.761 54.759 54.000 -0.003 0.000 0.869 157 D CB 0.703 41.499 40.800 -0.007 0.000 1.160 157 D HN 0.431 nan 8.370 nan 0.000 0.484 158 K N 1.536 121.928 120.400 -0.013 0.000 2.103 158 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 158 K C 1.749 178.334 176.600 -0.025 0.000 1.048 158 K CA 1.575 57.848 56.287 -0.023 0.000 0.930 158 K CB 0.033 32.521 32.500 -0.019 0.000 0.716 158 K HN 0.516 nan 8.250 nan 0.000 0.444 159 S N -0.658 115.031 115.700 -0.019 0.000 2.461 159 S HA -0.065 4.405 4.470 -0.000 0.000 0.228 159 S C 1.769 176.358 174.600 -0.018 0.000 1.005 159 S CA 1.079 59.268 58.200 -0.018 0.000 0.942 159 S CB 0.128 63.319 63.200 -0.014 0.000 0.776 159 S HN 0.395 nan 8.310 nan 0.000 0.514 160 S N 1.230 116.919 115.700 -0.017 0.000 2.524 160 S HA 0.223 4.693 4.470 -0.000 0.000 0.222 160 S C 0.749 175.338 174.600 -0.019 0.000 1.040 160 S CA -0.802 57.389 58.200 -0.016 0.000 0.915 160 S CB -0.420 62.773 63.200 -0.012 0.000 0.831 160 S HN 0.714 nan 8.310 nan 0.000 0.492 161 R N 2.109 122.595 120.500 -0.023 0.000 2.594 161 R HA 0.376 4.716 4.340 -0.000 0.000 0.272 161 R C -0.700 175.579 176.300 -0.036 0.000 1.074 161 R CA 0.440 56.524 56.100 -0.026 0.000 1.105 161 R CB -0.201 30.081 30.300 -0.030 0.000 1.008 161 R HN 0.168 nan 8.270 nan 0.000 0.472 162 T N 0.572 115.107 114.554 -0.032 0.000 3.390 162 T HA 0.300 4.650 4.350 -0.000 0.000 0.351 162 T C -0.040 174.647 174.700 -0.023 0.000 1.759 162 T CA -0.923 61.155 62.100 -0.035 0.000 1.561 162 T CB 0.189 69.031 68.868 -0.043 0.000 1.011 162 T HN 0.545 nan 8.240 nan 0.000 0.689 163 R N 1.320 121.800 120.500 -0.032 0.000 2.442 163 R HA 0.486 4.826 4.340 -0.000 0.000 0.291 163 R C -0.808 175.602 176.300 0.184 0.000 1.069 163 R CA -0.540 55.577 56.100 0.028 0.000 1.022 163 R CB 0.460 30.580 30.300 -0.301 0.000 0.976 163 R HN 0.344 nan 8.270 nan 0.000 0.443 164 L N 1.968 123.395 121.223 0.340 0.000 2.365 164 L HA 0.620 4.960 4.340 -0.000 0.000 0.273 164 L C -0.720 176.489 176.870 0.565 0.000 1.000 164 L CA -0.223 54.831 54.840 0.357 0.000 0.819 164 L CB 2.041 44.150 42.059 0.083 0.000 1.284 164 L HN 0.782 nan 8.230 nan 0.000 0.418 165 A N 3.235 126.313 122.820 0.430 0.000 2.435 165 A HA 0.861 5.181 4.320 -0.000 0.000 0.304 165 A C -1.885 175.688 177.584 -0.019 0.000 1.064 165 A CA -0.493 51.671 52.037 0.213 0.000 0.727 165 A CB 1.700 20.681 19.000 -0.032 0.000 1.284 165 A HN 0.587 nan 8.150 nan 0.000 0.415 166 L N 2.178 123.173 121.223 -0.381 0.000 2.381 166 L HA 0.743 5.083 4.340 -0.000 0.000 0.274 166 L C -1.375 175.217 176.870 -0.462 0.000 0.988 166 L CA -0.218 54.257 54.840 -0.607 0.000 0.824 166 L CB 1.230 42.507 42.059 -1.303 0.000 1.263 166 L HN 0.588 nan 8.230 nan 0.000 0.410 167 I N 6.271 126.638 120.570 -0.339 0.000 2.354 167 I HA 0.418 4.588 4.170 -0.000 0.000 0.292 167 I C -0.624 175.310 176.117 -0.305 0.000 0.989 167 I CA -0.364 60.754 61.300 -0.304 0.000 1.188 167 I CB 1.542 39.431 38.000 -0.186 0.000 1.342 167 I HN 0.492 nan 8.210 nan 0.000 0.457 168 I N 6.283 126.629 120.570 -0.374 0.000 2.382 168 I HA 0.294 4.464 4.170 -0.000 0.000 0.285 168 I C -0.615 175.426 176.117 -0.127 0.000 1.007 168 I CA -0.391 60.759 61.300 -0.251 0.000 1.142 168 I CB 1.630 39.456 38.000 -0.289 0.000 1.289 168 I HN 0.558 nan 8.210 nan 0.000 0.453 169 C N 6.563 125.815 119.300 -0.080 0.000 2.340 169 C HA 0.443 4.903 4.460 -0.000 0.000 0.323 169 C C -0.249 174.718 174.990 -0.038 0.000 1.260 169 C CA -0.567 58.432 59.018 -0.031 0.000 1.464 169 C CB 0.000 27.718 27.740 -0.037 0.000 2.156 169 C HN 0.785 nan 8.230 nan 0.000 0.476 170 N N 3.913 122.613 118.700 -0.001 0.000 2.457 170 N HA 0.192 4.931 4.740 -0.000 0.000 0.250 170 N C 0.559 176.005 175.510 -0.106 0.000 0.982 170 N CA -0.095 52.862 53.050 -0.154 0.000 0.941 170 N CB 1.346 39.736 38.487 -0.162 0.000 1.120 170 N HN 0.900 nan 8.380 nan 0.000 0.505 171 E N 2.452 122.538 120.200 -0.190 0.000 2.256 171 E HA 0.044 4.394 4.350 -0.000 0.000 0.198 171 E C -0.281 176.317 176.600 -0.004 0.000 0.908 171 E CA 0.360 56.762 56.400 0.003 0.000 0.915 171 E CB 0.485 30.186 29.700 0.001 0.000 0.890 171 E HN 0.430 nan 8.360 nan 0.000 0.484 172 E N 0.077 120.137 120.200 -0.232 0.000 2.145 172 E HA 0.359 4.709 4.350 -0.000 0.000 0.270 172 E C -1.550 174.864 176.600 -0.310 0.000 0.906 172 E CA -0.502 55.828 56.400 -0.118 0.000 0.761 172 E CB 1.052 30.713 29.700 -0.066 0.000 1.116 172 E HN 0.045 nan 8.360 nan 0.000 0.408 173 F N 1.428 121.402 119.950 0.040 0.000 2.556 173 F HA 0.267 4.794 4.527 -0.000 0.000 0.327 173 F C 1.112 176.921 175.800 0.016 0.000 1.059 173 F CA -0.778 57.242 58.000 0.034 0.000 0.953 173 F CB 1.424 40.443 39.000 0.032 0.000 1.227 173 F HN 0.409 nan 8.300 nan 0.000 0.478 174 D N -0.132 120.390 120.400 0.204 0.000 2.117 174 D HA -0.068 4.572 4.640 -0.000 0.000 0.198 174 D C 1.249 177.599 176.300 0.084 0.000 0.982 174 D CA 1.505 55.569 54.000 0.107 0.000 0.828 174 D CB 0.085 40.932 40.800 0.078 0.000 0.967 174 D HN 0.342 nan 8.370 nan 0.000 0.464 175 S N -1.145 114.608 115.700 0.088 0.000 2.787 175 S HA 0.292 4.762 4.470 -0.000 0.000 0.255 175 S C 0.479 175.053 174.600 -0.043 0.000 1.051 175 S CA -0.383 57.822 58.200 0.009 0.000 1.124 175 S CB 1.424 64.605 63.200 -0.032 0.000 1.104 175 S HN 0.061 nan 8.310 nan 0.000 0.623 176 I N 2.226 122.764 120.570 -0.053 0.000 2.603 176 I HA 0.454 4.624 4.170 -0.000 0.000 0.300 176 I C -2.740 173.303 176.117 -0.123 0.000 1.017 176 I CA -2.792 58.347 61.300 -0.269 0.000 1.098 176 I CB 1.249 38.792 38.000 -0.762 0.000 1.279 176 I HN -0.174 nan 8.210 nan 0.000 0.437 177 P HA 0.060 nan 4.420 nan 0.000 0.268 177 P C -0.485 176.908 177.300 0.156 0.000 1.208 177 P CA -0.396 62.722 63.100 0.030 0.000 0.777 177 P CB 0.464 32.181 31.700 0.028 0.000 0.875 178 R N 2.769 123.375 120.500 0.176 0.000 2.522 178 R HA 0.050 4.390 4.340 -0.000 0.000 0.284 178 R C 0.118 176.545 176.300 0.213 0.000 1.032 178 R CA 0.155 56.388 56.100 0.223 0.000 1.049 178 R CB 0.184 30.565 30.300 0.135 0.000 0.956 178 R HN 0.442 nan 8.270 nan 0.000 0.422 179 R N 2.902 123.564 120.500 0.269 0.000 2.429 179 R HA 0.096 4.436 4.340 -0.000 0.000 0.302 179 R C -0.112 176.253 176.300 0.108 0.000 1.268 179 R CA -0.048 56.163 56.100 0.184 0.000 1.090 179 R CB 0.474 30.906 30.300 0.219 0.000 1.102 179 R HN 0.530 nan 8.270 nan 0.000 0.522 180 T N 0.134 114.735 114.554 0.078 0.000 2.898 180 T HA 0.258 4.608 4.350 -0.000 0.000 0.301 180 T C 1.440 176.160 174.700 0.035 0.000 1.049 180 T CA 0.311 62.441 62.100 0.050 0.000 1.095 180 T CB 1.332 70.225 68.868 0.042 0.000 0.976 180 T HN 0.823 nan 8.240 nan 0.000 0.539 181 G N 0.458 109.273 108.800 0.025 0.000 2.179 181 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.260 181 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.260 181 G C 1.090 175.997 174.900 0.013 0.000 0.977 181 G CA 0.321 45.430 45.100 0.015 0.000 0.641 181 G HN 1.092 nan 8.290 nan 0.000 0.533 182 A N 0.013 122.845 122.820 0.020 0.000 1.902 182 A HA 0.140 4.460 4.320 -0.000 0.000 0.217 182 A C 2.022 179.607 177.584 0.002 0.000 1.181 182 A CA 2.388 54.434 52.037 0.015 0.000 0.623 182 A CB -0.342 18.675 19.000 0.028 0.000 0.818 182 A HN 0.630 nan 8.150 nan 0.000 0.443 183 E N -0.021 120.180 120.200 0.001 0.000 2.077 183 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 183 E C 1.885 178.480 176.600 -0.008 0.000 0.989 183 E CA 1.441 57.838 56.400 -0.006 0.000 0.800 183 E CB -0.414 29.284 29.700 -0.003 0.000 0.746 183 E HN 0.283 nan 8.360 nan 0.000 0.452 184 V N 1.314 121.226 119.914 -0.004 0.000 2.407 184 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 184 V C 1.692 177.780 176.094 -0.010 0.000 1.055 184 V CA 2.031 64.328 62.300 -0.006 0.000 1.049 184 V CB -0.537 31.285 31.823 -0.002 0.000 0.662 184 V HN 0.225 nan 8.190 nan 0.000 0.455 185 D N 0.103 120.497 120.400 -0.009 0.000 2.097 185 D HA -0.074 4.566 4.640 -0.000 0.000 0.197 185 D C 2.101 178.387 176.300 -0.023 0.000 0.984 185 D CA 1.210 55.202 54.000 -0.013 0.000 0.826 185 D CB -0.177 40.618 40.800 -0.008 0.000 0.973 185 D HN 0.382 nan 8.370 nan 0.000 0.460 186 I N 0.967 121.523 120.570 -0.025 0.000 2.127 186 I HA -0.287 3.883 4.170 -0.000 0.000 0.241 186 I C 2.381 178.477 176.117 -0.035 0.000 1.075 186 I CA 1.232 62.510 61.300 -0.036 0.000 1.334 186 I CB -0.436 37.543 38.000 -0.035 0.000 1.040 186 I HN -0.019 nan 8.210 nan 0.000 0.405 187 T N 0.364 114.902 114.554 -0.026 0.000 2.635 187 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 187 T C 1.887 176.571 174.700 -0.027 0.000 1.040 187 T CA 1.712 63.798 62.100 -0.024 0.000 1.156 187 T CB -0.931 67.927 68.868 -0.017 0.000 0.863 187 T HN 0.615 nan 8.240 nan 0.000 0.430 188 G N 1.511 110.296 108.800 -0.025 0.000 2.433 188 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 188 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 188 G C 1.550 176.426 174.900 -0.039 0.000 1.186 188 G CA 0.835 45.919 45.100 -0.027 0.000 0.779 188 G HN 0.262 nan 8.290 nan 0.000 0.543 189 M N 0.882 120.454 119.600 -0.046 0.000 2.117 189 M HA -0.048 4.432 4.480 -0.000 0.000 0.262 189 M C 2.707 178.959 176.300 -0.080 0.000 1.065 189 M CA 1.440 56.700 55.300 -0.067 0.000 1.114 189 M CB -1.678 30.882 32.600 -0.067 0.000 1.361 189 M HN 0.178 nan 8.290 nan 0.000 0.408 190 T N 0.735 115.252 114.554 -0.063 0.000 2.708 190 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 190 T C 1.898 176.572 174.700 -0.044 0.000 1.037 190 T CA 1.274 63.341 62.100 -0.055 0.000 1.146 190 T CB -0.068 68.775 68.868 -0.042 0.000 0.865 190 T HN 0.202 nan 8.240 nan 0.000 0.435 191 M N 0.583 120.161 119.600 -0.037 0.000 2.159 191 M HA 0.067 4.546 4.480 -0.000 0.000 0.263 191 M C 2.316 178.596 176.300 -0.034 0.000 1.063 191 M CA 1.057 56.340 55.300 -0.028 0.000 1.110 191 M CB -1.453 31.133 32.600 -0.023 0.000 1.374 191 M HN 0.221 nan 8.290 nan 0.000 0.411 192 L N 0.483 121.676 121.223 -0.051 0.000 2.005 192 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 192 L C 2.186 179.006 176.870 -0.082 0.000 1.072 192 L CA 1.659 56.460 54.840 -0.065 0.000 0.744 192 L CB -0.698 41.313 42.059 -0.081 0.000 0.895 192 L HN 0.201 nan 8.230 nan 0.000 0.433 193 L N -0.887 120.263 121.223 -0.121 0.000 2.083 193 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 193 L C 2.682 179.586 176.870 0.058 0.000 1.083 193 L CA 1.293 56.054 54.840 -0.132 0.000 0.752 193 L CB -0.605 41.315 42.059 -0.232 0.000 0.899 193 L HN 0.428 nan 8.230 nan 0.000 0.433 194 Q N -0.210 119.602 119.800 0.021 0.000 2.050 194 Q HA -0.176 4.163 4.340 -0.000 0.000 0.202 194 Q C 1.901 177.911 176.000 0.017 0.000 0.980 194 Q CA 1.327 57.149 55.803 0.032 0.000 0.840 194 Q CB -0.108 28.636 28.738 0.008 0.000 0.898 194 Q HN 0.482 nan 8.270 nan 0.000 0.424 195 N N 0.446 119.147 118.700 0.002 0.000 2.453 195 N HA -0.078 4.662 4.740 -0.000 0.000 0.183 195 N C 1.276 176.787 175.510 0.001 0.000 1.041 195 N CA 0.807 53.855 53.050 -0.004 0.000 0.900 195 N CB 0.102 38.583 38.487 -0.009 0.000 0.961 195 N HN 0.254 nan 8.380 nan 0.000 0.443 196 L N -1.025 120.212 121.223 0.024 0.000 2.592 196 L HA 0.211 4.551 4.340 -0.000 0.000 0.227 196 L C 1.148 177.987 176.870 -0.051 0.000 1.127 196 L CA 0.164 55.032 54.840 0.047 0.000 0.884 196 L CB 0.107 42.230 42.059 0.107 0.000 1.065 196 L HN 0.149 nan 8.230 nan 0.000 0.457 197 G N -1.317 107.433 108.800 -0.083 0.000 2.148 197 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.203 197 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.203 197 G C -0.217 174.498 174.900 -0.307 0.000 0.993 197 G CA -0.648 44.322 45.100 -0.217 0.000 0.661 197 G HN 0.197 nan 8.290 nan 0.000 0.518 198 Y N 0.989 121.275 120.300 -0.022 0.000 2.361 198 Y HA 0.690 5.240 4.550 -0.000 0.000 0.332 198 Y C 0.919 176.820 175.900 0.000 0.000 1.101 198 Y CA -0.572 57.530 58.100 0.003 0.000 1.137 198 Y CB 1.918 40.376 38.460 -0.003 0.000 1.207 198 Y HN 0.053 nan 8.280 nan 0.000 0.463 199 S N 1.930 117.730 115.700 0.168 0.000 2.499 199 S HA 0.427 4.896 4.470 -0.000 0.000 0.275 199 S C -0.664 174.014 174.600 0.130 0.000 1.257 199 S CA -0.640 57.625 58.200 0.108 0.000 1.050 199 S CB 0.164 63.408 63.200 0.073 0.000 0.937 199 S HN 0.383 nan 8.310 nan 0.000 0.490 200 V N 4.763 124.721 119.914 0.073 0.000 2.370 200 V HA 0.320 4.440 4.120 -0.000 0.000 0.283 200 V C -0.277 175.825 176.094 0.012 0.000 1.023 200 V CA -0.858 61.463 62.300 0.035 0.000 0.857 200 V CB 1.663 33.483 31.823 -0.005 0.000 0.985 200 V HN 0.716 nan 8.190 nan 0.000 0.443 201 D N 3.126 123.525 120.400 -0.002 0.000 2.198 201 D HA 0.546 5.186 4.640 -0.000 0.000 0.245 201 D C -0.669 175.576 176.300 -0.091 0.000 1.079 201 D CA 0.103 54.086 54.000 -0.029 0.000 0.854 201 D CB 1.850 42.648 40.800 -0.002 0.000 1.148 201 D HN 0.323 nan 8.370 nan 0.000 0.456 202 V N 4.629 124.499 119.914 -0.073 0.000 2.409 202 V HA 0.400 4.520 4.120 -0.000 0.000 0.291 202 V C -0.201 175.843 176.094 -0.082 0.000 1.020 202 V CA -0.767 61.480 62.300 -0.089 0.000 0.848 202 V CB 1.380 33.163 31.823 -0.067 0.000 0.990 202 V HN 0.367 nan 8.190 nan 0.000 0.430 203 K N 4.228 124.566 120.400 -0.105 0.000 2.324 203 K HA 0.673 4.993 4.320 -0.000 0.000 0.253 203 K C -0.940 175.611 176.600 -0.083 0.000 0.932 203 K CA -0.746 55.490 56.287 -0.086 0.000 0.799 203 K CB 2.977 35.423 32.500 -0.091 0.000 1.154 203 K HN 0.520 nan 8.250 nan 0.000 0.425 204 K N 1.755 122.113 120.400 -0.069 0.000 2.371 204 K HA 0.295 4.615 4.320 -0.000 0.000 0.251 204 K C -0.705 175.843 176.600 -0.087 0.000 0.934 204 K CA -0.810 55.431 56.287 -0.076 0.000 0.798 204 K CB 1.457 33.917 32.500 -0.067 0.000 1.204 204 K HN 0.574 nan 8.250 nan 0.000 0.427 205 N N 1.918 120.542 118.700 -0.127 0.000 2.642 205 N HA -0.213 4.527 4.740 -0.000 0.000 0.269 205 N C -1.018 174.422 175.510 -0.116 0.000 1.073 205 N CA 0.850 53.793 53.050 -0.178 0.000 0.748 205 N CB -1.163 37.220 38.487 -0.174 0.000 0.894 205 N HN 0.472 nan 8.380 nan 0.000 0.548 206 L N 0.125 121.298 121.223 -0.083 0.000 2.331 206 L HA 0.468 4.808 4.340 -0.000 0.000 0.275 206 L C 1.452 178.321 176.870 -0.001 0.000 1.022 206 L CA -0.881 53.941 54.840 -0.030 0.000 0.812 206 L CB 1.669 43.724 42.059 -0.007 0.000 1.257 206 L HN 0.255 nan 8.230 nan 0.000 0.435 207 T N -1.461 113.103 114.554 0.017 0.000 2.788 207 T HA 0.294 4.644 4.350 -0.000 0.000 0.287 207 T C 1.206 175.940 174.700 0.057 0.000 1.007 207 T CA -0.045 62.082 62.100 0.046 0.000 1.005 207 T CB 1.396 70.289 68.868 0.041 0.000 1.012 207 T HN 0.659 nan 8.240 nan 0.000 0.530 208 A N 0.661 123.522 122.820 0.068 0.000 1.978 208 A HA -0.039 4.280 4.320 -0.000 0.000 0.220 208 A C 2.668 180.284 177.584 0.052 0.000 1.170 208 A CA 2.066 54.140 52.037 0.062 0.000 0.636 208 A CB -1.406 17.628 19.000 0.056 0.000 0.810 208 A HN 0.858 nan 8.150 nan 0.000 0.448 209 S N -0.490 115.238 115.700 0.045 0.000 2.368 209 S HA -0.161 4.309 4.470 -0.000 0.000 0.224 209 S C 1.690 176.311 174.600 0.036 0.000 1.029 209 S CA 1.541 59.763 58.200 0.037 0.000 0.988 209 S CB -0.445 62.774 63.200 0.031 0.000 0.838 209 S HN 0.590 nan 8.310 nan 0.000 0.462 210 D N 1.118 121.539 120.400 0.033 0.000 2.117 210 D HA -0.061 4.579 4.640 -0.000 0.000 0.197 210 D C 2.015 178.338 176.300 0.038 0.000 0.987 210 D CA 1.094 55.110 54.000 0.027 0.000 0.829 210 D CB -0.341 40.469 40.800 0.016 0.000 0.961 210 D HN 0.458 nan 8.370 nan 0.000 0.460 211 M N 0.358 119.991 119.600 0.055 0.000 2.108 211 M HA -0.140 4.339 4.480 -0.000 0.000 0.261 211 M C 2.230 178.586 176.300 0.092 0.000 1.066 211 M CA 1.270 56.622 55.300 0.087 0.000 1.107 211 M CB -0.629 32.054 32.600 0.137 0.000 1.356 211 M HN -0.033 nan 8.290 nan 0.000 0.406 212 T N 0.306 114.905 114.554 0.075 0.000 2.652 212 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 212 T C 1.808 176.545 174.700 0.061 0.000 1.039 212 T CA 2.084 64.225 62.100 0.068 0.000 1.153 212 T CB -0.523 68.376 68.868 0.050 0.000 0.863 212 T HN 0.418 nan 8.240 nan 0.000 0.428 213 T N 1.485 116.066 114.554 0.045 0.000 2.684 213 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 213 T C 2.005 176.734 174.700 0.049 0.000 1.036 213 T CA 1.462 63.583 62.100 0.035 0.000 1.148 213 T CB -0.314 68.568 68.868 0.023 0.000 0.863 213 T HN 0.292 nan 8.240 nan 0.000 0.436 214 E N 0.535 120.767 120.200 0.052 0.000 2.077 214 E HA -0.025 4.325 4.350 -0.000 0.000 0.193 214 E C 1.929 178.593 176.600 0.107 0.000 0.989 214 E CA 0.613 57.048 56.400 0.058 0.000 0.800 214 E CB -0.451 29.260 29.700 0.018 0.000 0.746 214 E HN 0.257 nan 8.360 nan 0.000 0.452 215 L N 0.583 121.875 121.223 0.114 0.000 2.093 215 L HA -0.083 4.256 4.340 -0.000 0.000 0.208 215 L C 2.031 179.028 176.870 0.211 0.000 1.085 215 L CA 1.637 56.580 54.840 0.172 0.000 0.755 215 L CB -0.260 41.896 42.059 0.162 0.000 0.904 215 L HN 0.130 nan 8.230 nan 0.000 0.435 216 E N -1.117 119.169 120.200 0.143 0.000 2.110 216 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 216 E C 2.217 178.892 176.600 0.125 0.000 0.988 216 E CA 1.048 57.519 56.400 0.118 0.000 0.804 216 E CB -0.170 29.545 29.700 0.026 0.000 0.745 216 E HN 0.562 nan 8.360 nan 0.000 0.458 217 A N 0.535 123.421 122.820 0.111 0.000 1.902 217 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 217 A C 1.960 179.679 177.584 0.224 0.000 1.181 217 A CA 1.044 53.154 52.037 0.122 0.000 0.623 217 A CB -0.713 18.345 19.000 0.097 0.000 0.818 217 A HN 0.358 nan 8.150 nan 0.000 0.443 218 F N 0.999 121.019 119.950 0.116 0.000 2.171 218 F HA -0.071 4.456 4.527 -0.000 0.000 0.300 218 F C 2.502 178.472 175.800 0.284 0.000 1.090 218 F CA 0.991 59.088 58.000 0.161 0.000 1.293 218 F CB -0.376 38.694 39.000 0.117 0.000 1.013 218 F HN 0.241 nan 8.300 nan 0.000 0.486 219 A N -1.168 121.813 122.820 0.269 0.000 2.019 219 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 219 A C 1.411 179.066 177.584 0.120 0.000 1.164 219 A CA 1.858 53.978 52.037 0.138 0.000 0.644 219 A CB -1.064 18.050 19.000 0.191 0.000 0.805 219 A HN 0.571 nan 8.150 nan 0.000 0.449 220 H N -0.723 118.381 119.070 0.057 0.000 2.529 220 H HA 0.208 4.764 4.556 -0.000 0.000 0.277 220 H C 0.195 175.525 175.328 0.004 0.000 1.004 220 H CA -0.232 55.838 56.048 0.036 0.000 1.167 220 H CB 0.162 29.942 29.762 0.031 0.000 1.445 220 H HN 0.160 nan 8.280 nan 0.000 0.554 221 R N 1.346 121.867 120.500 0.035 0.000 2.449 221 R HA 0.006 4.346 4.340 -0.000 0.000 0.296 221 R C -1.739 174.463 176.300 -0.163 0.000 1.047 221 R CA -1.317 54.696 56.100 -0.145 0.000 1.018 221 R CB 0.238 30.273 30.300 -0.442 0.000 0.962 221 R HN 0.234 nan 8.270 nan 0.000 0.428 222 P HA -0.119 nan 4.420 nan 0.000 0.221 222 P C 0.388 177.620 177.300 -0.113 0.000 1.145 222 P CA 1.073 64.126 63.100 -0.079 0.000 0.795 222 P CB 0.346 32.015 31.700 -0.051 0.000 0.775 223 E N -1.859 118.218 120.200 -0.205 0.000 2.268 223 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 223 E C 1.825 178.324 176.600 -0.168 0.000 0.995 223 E CA 0.778 57.062 56.400 -0.194 0.000 0.836 223 E CB -0.605 28.959 29.700 -0.227 0.000 0.763 223 E HN 0.435 nan 8.360 nan 0.000 0.491 224 H N 0.962 119.969 119.070 -0.106 0.000 2.421 224 H HA -0.026 4.530 4.556 -0.000 0.000 0.298 224 H C 1.686 176.977 175.328 -0.062 0.000 1.087 224 H CA 1.062 57.050 56.048 -0.101 0.000 1.330 224 H CB 0.061 29.731 29.762 -0.152 0.000 1.388 224 H HN 0.157 nan 8.280 nan 0.000 0.526 225 K N 0.381 120.812 120.400 0.051 0.000 2.103 225 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 225 K C 1.379 177.989 176.600 0.016 0.000 1.048 225 K CA 1.717 58.017 56.287 0.022 0.000 0.930 225 K CB -0.151 32.350 32.500 0.001 0.000 0.716 225 K HN 0.358 nan 8.250 nan 0.000 0.444 226 T N -1.622 112.936 114.554 0.007 0.000 3.243 226 T HA 0.172 4.522 4.350 -0.000 0.000 0.264 226 T C 0.207 174.914 174.700 0.011 0.000 1.000 226 T CA -0.563 61.539 62.100 0.004 0.000 0.901 226 T CB 0.418 69.280 68.868 -0.010 0.000 1.083 226 T HN -0.067 nan 8.240 nan 0.000 0.559 227 S N 1.241 116.962 115.700 0.035 0.000 2.648 227 S HA 0.494 4.964 4.470 -0.000 0.000 0.305 227 S C -0.162 174.475 174.600 0.062 0.000 1.094 227 S CA -0.622 57.611 58.200 0.055 0.000 0.983 227 S CB 1.460 64.728 63.200 0.112 0.000 1.101 227 S HN 0.412 nan 8.310 nan 0.000 0.514 228 D N 0.358 120.798 120.400 0.066 0.000 2.433 228 D HA 0.256 4.896 4.640 -0.000 0.000 0.211 228 D C 0.209 176.543 176.300 0.057 0.000 1.114 228 D CA 0.097 54.135 54.000 0.065 0.000 0.837 228 D CB 0.100 40.943 40.800 0.071 0.000 0.984 228 D HN 0.493 nan 8.370 nan 0.000 0.505 229 S N -2.589 113.176 115.700 0.109 0.000 2.645 229 S HA 0.563 5.033 4.470 -0.000 0.000 0.268 229 S C -1.006 173.757 174.600 0.271 0.000 1.110 229 S CA -0.849 57.422 58.200 0.118 0.000 0.823 229 S CB 1.767 65.069 63.200 0.170 0.000 1.091 229 S HN 0.028 nan 8.310 nan 0.000 0.466 230 T N 0.147 114.796 114.554 0.158 0.000 2.868 230 T HA 0.738 5.088 4.350 -0.000 0.000 0.306 230 T C -2.166 172.520 174.700 -0.023 0.000 1.224 230 T CA -0.454 61.777 62.100 0.218 0.000 1.012 230 T CB 0.942 69.936 68.868 0.210 0.000 1.221 230 T HN 0.505 nan 8.240 nan 0.000 0.499 231 F N 2.537 122.379 119.950 -0.181 0.000 2.520 231 F HA 0.702 5.229 4.527 -0.000 0.000 0.322 231 F C -0.662 175.032 175.800 -0.178 0.000 1.103 231 F CA -1.010 56.848 58.000 -0.237 0.000 0.926 231 F CB 1.798 40.545 39.000 -0.422 0.000 1.154 231 F HN 0.196 nan 8.300 nan 0.000 0.453 232 L N 4.509 125.704 121.223 -0.046 0.000 2.356 232 L HA 0.610 4.950 4.340 -0.000 0.000 0.277 232 L C -0.805 175.974 176.870 -0.151 0.000 0.996 232 L CA -0.777 53.956 54.840 -0.179 0.000 0.822 232 L CB 1.566 43.551 42.059 -0.123 0.000 1.256 232 L HN 0.257 nan 8.230 nan 0.000 0.413 233 V N 4.160 123.892 119.914 -0.304 0.000 2.444 233 V HA 0.491 4.611 4.120 -0.000 0.000 0.294 233 V C -0.581 175.290 176.094 -0.372 0.000 1.022 233 V CA -0.540 61.646 62.300 -0.190 0.000 0.850 233 V CB 1.720 33.472 31.823 -0.118 0.000 0.992 233 V HN 0.397 nan 8.190 nan 0.000 0.426 234 F N 4.743 124.661 119.950 -0.052 0.000 2.444 234 F HA 0.706 5.233 4.527 -0.000 0.000 0.342 234 F C 0.228 176.016 175.800 -0.021 0.000 1.121 234 F CA -0.556 57.420 58.000 -0.040 0.000 0.997 234 F CB 1.848 40.827 39.000 -0.035 0.000 1.130 234 F HN 0.244 nan 8.300 nan 0.000 0.454 235 M N 3.838 123.518 119.600 0.133 0.000 2.106 235 M HA 0.498 4.978 4.480 -0.000 0.000 0.288 235 M C -0.526 175.851 176.300 0.128 0.000 0.941 235 M CA -0.184 55.170 55.300 0.091 0.000 0.934 235 M CB 1.995 34.617 32.600 0.035 0.000 1.551 235 M HN 0.657 nan 8.290 nan 0.000 0.437 236 S N 0.368 116.147 115.700 0.131 0.000 2.694 236 S HA 0.469 4.939 4.470 -0.000 0.000 0.273 236 S C -1.524 173.113 174.600 0.061 0.000 1.180 236 S CA -0.755 57.585 58.200 0.234 0.000 0.864 236 S CB 1.374 64.753 63.200 0.298 0.000 1.198 236 S HN 0.756 nan 8.310 nan 0.000 0.499 237 H N -0.212 118.891 119.070 0.054 0.000 2.546 237 H HA 0.573 5.129 4.556 -0.000 0.000 0.365 237 H C 0.445 175.726 175.328 -0.078 0.000 1.220 237 H CA 0.531 56.510 56.048 -0.115 0.000 1.386 237 H CB 1.191 30.740 29.762 -0.355 0.000 1.510 237 H HN 0.795 nan 8.280 nan 0.000 0.591 238 G N 0.335 109.153 108.800 0.031 0.000 2.672 238 G HA2 0.530 4.490 3.960 -0.000 0.000 0.292 238 G HA3 0.530 4.490 3.960 -0.000 0.000 0.292 238 G C -0.825 174.044 174.900 -0.052 0.000 1.375 238 G CA -0.688 44.393 45.100 -0.033 0.000 0.890 238 G HN 0.639 nan 8.290 nan 0.000 0.476 239 I N -2.412 118.110 120.570 -0.080 0.000 3.264 239 I HA 0.744 4.914 4.170 -0.000 0.000 0.309 239 I C 1.537 177.630 176.117 -0.039 0.000 1.099 239 I CA -1.292 59.975 61.300 -0.055 0.000 0.989 239 I CB 1.904 39.862 38.000 -0.070 0.000 1.250 239 I HN 0.488 nan 8.210 nan 0.000 0.478 240 R N 1.207 121.693 120.500 -0.024 0.000 2.103 240 R HA -0.162 4.177 4.340 -0.000 0.000 0.242 240 R C 1.689 177.972 176.300 -0.028 0.000 1.142 240 R CA 2.382 58.469 56.100 -0.022 0.000 0.960 240 R CB -0.561 29.731 30.300 -0.014 0.000 0.858 240 R HN 0.823 nan 8.270 nan 0.000 0.439 241 E N -1.385 118.797 120.200 -0.030 0.000 2.072 241 E HA 0.148 4.498 4.350 -0.000 0.000 0.190 241 E C 0.811 177.385 176.600 -0.044 0.000 0.982 241 E CA 1.170 57.550 56.400 -0.032 0.000 0.803 241 E CB 0.123 29.808 29.700 -0.024 0.000 0.755 241 E HN 0.519 nan 8.360 nan 0.000 0.453 242 G N -0.876 107.887 108.800 -0.061 0.000 2.588 242 G HA2 0.460 4.420 3.960 -0.000 0.000 0.281 242 G HA3 0.460 4.420 3.960 -0.000 0.000 0.281 242 G C -1.460 173.381 174.900 -0.098 0.000 1.223 242 G CA -0.978 44.072 45.100 -0.083 0.000 0.871 242 G HN -0.009 nan 8.290 nan 0.000 0.492 243 I N 0.586 121.089 120.570 -0.110 0.000 2.377 243 I HA 0.351 4.521 4.170 -0.000 0.000 0.293 243 I C -0.050 176.039 176.117 -0.045 0.000 0.987 243 I CA -0.635 60.620 61.300 -0.076 0.000 1.185 243 I CB 1.777 39.714 38.000 -0.105 0.000 1.341 243 I HN 0.337 nan 8.210 nan 0.000 0.455 244 C N 5.248 124.540 119.300 -0.015 0.000 2.576 244 C HA 0.454 4.914 4.460 -0.000 0.000 0.401 244 C C 1.227 176.345 174.990 0.214 0.000 1.314 244 C CA -0.555 58.464 59.018 0.001 0.000 1.855 244 C CB -0.646 27.078 27.740 -0.027 0.000 2.537 244 C HN 0.937 nan 8.230 nan 0.000 0.578 245 G N 2.225 111.137 108.800 0.186 0.000 2.580 245 G HA2 0.311 4.271 3.960 -0.000 0.000 0.278 245 G HA3 0.311 4.271 3.960 -0.000 0.000 0.278 245 G C 0.860 175.933 174.900 0.289 0.000 1.212 245 G CA -0.460 44.758 45.100 0.197 0.000 0.939 245 G HN 0.922 nan 8.290 nan 0.000 0.513 246 K N -0.751 119.716 120.400 0.112 0.000 2.280 246 K HA -0.018 4.301 4.320 -0.000 0.000 0.202 246 K C 1.374 178.082 176.600 0.179 0.000 1.047 246 K CA 1.263 57.561 56.287 0.019 0.000 0.942 246 K CB 0.035 32.451 32.500 -0.140 0.000 0.739 246 K HN 0.328 nan 8.250 nan 0.000 0.457 247 K N 0.678 121.179 120.400 0.168 0.000 2.397 247 K HA 0.022 4.342 4.320 -0.000 0.000 0.202 247 K C -0.491 176.197 176.600 0.146 0.000 1.022 247 K CA -0.259 56.106 56.287 0.130 0.000 1.141 247 K CB 0.136 32.683 32.500 0.078 0.000 0.857 247 K HN 0.266 nan 8.250 nan 0.000 0.514 248 H N 1.438 120.584 119.070 0.126 0.000 2.886 248 H HA 0.088 4.644 4.556 -0.000 0.000 0.329 248 H C -0.274 175.070 175.328 0.027 0.000 1.044 248 H CA 0.060 56.151 56.048 0.072 0.000 1.456 248 H CB 0.570 30.376 29.762 0.073 0.000 1.464 248 H HN 0.068 nan 8.280 nan 0.000 0.573 249 S N 2.831 118.110 115.700 -0.702 0.000 2.607 249 S HA 0.218 4.688 4.470 -0.000 0.000 0.273 249 S C 0.513 174.750 174.600 -0.604 0.000 1.148 249 S CA -0.999 56.879 58.200 -0.536 0.000 0.833 249 S CB 1.700 64.768 63.200 -0.221 0.000 1.130 249 S HN 0.741 nan 8.310 nan 0.000 0.470 250 E N 0.734 120.741 120.200 -0.321 0.000 2.110 250 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 250 E C 1.638 178.170 176.600 -0.114 0.000 0.988 250 E CA 1.320 57.620 56.400 -0.167 0.000 0.804 250 E CB -0.141 29.510 29.700 -0.083 0.000 0.745 250 E HN 0.720 nan 8.360 nan 0.000 0.458 251 Q N 0.014 119.748 119.800 -0.109 0.000 2.083 251 Q HA -0.038 4.302 4.340 -0.000 0.000 0.198 251 Q C 0.183 176.146 176.000 -0.061 0.000 0.969 251 Q CA 0.697 56.460 55.803 -0.067 0.000 0.838 251 Q CB 0.670 29.376 28.738 -0.055 0.000 0.900 251 Q HN -0.042 nan 8.270 nan 0.000 0.436 252 V N 2.407 122.268 119.914 -0.089 0.000 2.340 252 V HA 0.316 4.436 4.120 -0.000 0.000 0.277 252 V C -2.484 173.572 176.094 -0.064 0.000 1.017 252 V CA -1.889 60.379 62.300 -0.054 0.000 0.820 252 V CB 1.140 32.943 31.823 -0.033 0.000 1.028 252 V HN 0.075 nan 8.190 nan 0.000 0.436 253 P HA 0.252 nan 4.420 nan 0.000 0.271 253 P C -0.704 176.713 177.300 0.195 0.000 1.216 253 P CA 0.089 63.273 63.100 0.140 0.000 0.771 253 P CB 0.620 32.407 31.700 0.144 0.000 0.864 254 D N 3.504 124.133 120.400 0.383 0.000 2.378 254 D HA 0.306 4.946 4.640 -0.000 0.000 0.265 254 D C -1.277 175.114 176.300 0.151 0.000 1.229 254 D CA -0.126 54.006 54.000 0.221 0.000 0.914 254 D CB -0.107 40.816 40.800 0.205 0.000 1.140 254 D HN 0.001 nan 8.370 nan 0.000 0.516 255 I N 3.068 123.684 120.570 0.077 0.000 2.466 255 I HA 0.319 4.489 4.170 -0.000 0.000 0.289 255 I C -0.618 175.500 176.117 0.001 0.000 1.026 255 I CA -0.984 60.313 61.300 -0.004 0.000 1.078 255 I CB 1.672 39.654 38.000 -0.030 0.000 1.249 255 I HN 0.306 nan 8.210 nan 0.000 0.429 256 L N 7.098 128.310 121.223 -0.018 0.000 2.260 256 L HA 0.335 4.674 4.340 -0.000 0.000 0.289 256 L C 0.248 177.078 176.870 -0.067 0.000 1.057 256 L CA 0.030 54.852 54.840 -0.031 0.000 0.811 256 L CB 0.519 42.556 42.059 -0.036 0.000 1.184 256 L HN 0.439 nan 8.230 nan 0.000 0.429 257 Q N 4.750 124.526 119.800 -0.041 0.000 2.352 257 Q HA 0.120 4.460 4.340 -0.000 0.000 0.260 257 Q C 1.098 177.070 176.000 -0.047 0.000 0.976 257 Q CA -0.081 55.699 55.803 -0.038 0.000 0.881 257 Q CB 1.332 30.064 28.738 -0.011 0.000 1.235 257 Q HN 0.798 nan 8.270 nan 0.000 0.419 258 L N 1.379 122.581 121.223 -0.035 0.000 2.079 258 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 258 L C 1.766 178.732 176.870 0.161 0.000 1.081 258 L CA 0.852 55.708 54.840 0.026 0.000 0.752 258 L CB -0.462 41.625 42.059 0.047 0.000 0.896 258 L HN 0.575 nan 8.230 nan 0.000 0.433 259 N N 0.568 119.317 118.700 0.081 0.000 2.094 259 N HA -0.213 4.527 4.740 -0.000 0.000 0.191 259 N C 1.867 177.455 175.510 0.129 0.000 1.023 259 N CA 1.767 54.868 53.050 0.087 0.000 0.857 259 N CB -0.238 38.261 38.487 0.019 0.000 1.013 259 N HN 0.380 nan 8.380 nan 0.000 0.426 260 A N 0.847 123.712 122.820 0.076 0.000 1.930 260 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 260 A C 2.350 179.976 177.584 0.070 0.000 1.175 260 A CA 0.796 52.870 52.037 0.062 0.000 0.627 260 A CB -0.531 18.487 19.000 0.031 0.000 0.815 260 A HN 0.231 nan 8.150 nan 0.000 0.443 261 I N -1.776 118.818 120.570 0.040 0.000 2.179 261 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 261 I C 2.230 178.319 176.117 -0.047 0.000 1.088 261 I CA 1.434 62.715 61.300 -0.032 0.000 1.357 261 I CB -0.435 37.441 38.000 -0.206 0.000 1.051 261 I HN 0.303 nan 8.210 nan 0.000 0.409 262 F N 1.061 121.009 119.950 -0.003 0.000 2.146 262 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 262 F C 2.283 178.089 175.800 0.009 0.000 1.096 262 F CA 1.626 59.626 58.000 0.001 0.000 1.275 262 F CB -0.928 38.063 39.000 -0.015 0.000 1.008 262 F HN 0.093 nan 8.300 nan 0.000 0.480 263 N N 0.022 118.838 118.700 0.193 0.000 2.069 263 N HA -0.208 4.532 4.740 -0.000 0.000 0.191 263 N C 1.816 177.380 175.510 0.090 0.000 1.031 263 N CA 1.437 54.556 53.050 0.116 0.000 0.852 263 N CB -0.286 38.255 38.487 0.089 0.000 1.018 263 N HN 0.243 nan 8.380 nan 0.000 0.423 264 M N 0.114 119.766 119.600 0.087 0.000 2.374 264 M HA -0.059 4.421 4.480 -0.000 0.000 0.264 264 M C 0.704 177.053 176.300 0.080 0.000 1.067 264 M CA 0.779 56.134 55.300 0.092 0.000 1.103 264 M CB 0.286 32.948 32.600 0.103 0.000 1.402 264 M HN 0.130 nan 8.290 nan 0.000 0.444 265 L N -0.181 121.070 121.223 0.048 0.000 2.693 265 L HA 0.169 4.509 4.340 -0.000 0.000 0.235 265 L C 0.873 177.741 176.870 -0.005 0.000 1.127 265 L CA 0.318 55.160 54.840 0.004 0.000 0.914 265 L CB -1.503 40.534 42.059 -0.037 0.000 1.193 265 L HN 0.378 nan 8.230 nan 0.000 0.502 266 N N -1.978 116.743 118.700 0.035 0.000 2.285 266 N HA -0.045 4.695 4.740 -0.000 0.000 0.262 266 N C 0.707 176.222 175.510 0.009 0.000 1.299 266 N CA 0.205 53.278 53.050 0.039 0.000 0.930 266 N CB 0.542 39.071 38.487 0.069 0.000 1.157 266 N HN -0.168 nan 8.380 nan 0.000 0.532 267 T N -0.676 113.886 114.554 0.013 0.000 2.821 267 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 267 T C 1.672 176.368 174.700 -0.005 0.000 1.046 267 T CA 0.889 62.988 62.100 -0.001 0.000 1.139 267 T CB -0.219 68.654 68.868 0.008 0.000 0.871 267 T HN 0.468 nan 8.240 nan 0.000 0.454 268 K N 1.138 121.543 120.400 0.008 0.000 2.001 268 K HA -0.059 4.261 4.320 -0.000 0.000 0.208 268 K C 1.891 178.495 176.600 0.007 0.000 1.048 268 K CA 1.550 57.843 56.287 0.010 0.000 0.932 268 K CB -0.178 32.335 32.500 0.023 0.000 0.715 268 K HN 0.329 nan 8.250 nan 0.000 0.437 269 N N -0.956 117.756 118.700 0.021 0.000 2.354 269 N HA -0.066 4.674 4.740 -0.000 0.000 0.179 269 N C 0.321 175.810 175.510 -0.035 0.000 1.021 269 N CA 0.385 53.460 53.050 0.042 0.000 0.887 269 N CB 0.343 38.884 38.487 0.090 0.000 0.974 269 N HN 0.066 nan 8.380 nan 0.000 0.437 270 C N 1.843 121.107 119.300 -0.059 0.000 3.335 270 C HA 0.388 4.848 4.460 -0.000 0.000 0.217 270 C C -1.654 173.271 174.990 -0.108 0.000 1.330 270 C CA -1.782 57.163 59.018 -0.122 0.000 1.470 270 C CB -0.032 27.638 27.740 -0.115 0.000 1.806 270 C HN 0.261 nan 8.230 nan 0.000 0.468 271 P HA -0.057 nan 4.420 nan 0.000 0.223 271 P C 1.489 178.751 177.300 -0.063 0.000 1.151 271 P CA 1.164 64.225 63.100 -0.065 0.000 0.787 271 P CB 0.223 31.889 31.700 -0.056 0.000 0.788 272 S N -0.248 115.403 115.700 -0.082 0.000 2.419 272 S HA 0.010 4.480 4.470 -0.000 0.000 0.233 272 S C 1.578 176.144 174.600 -0.057 0.000 1.016 272 S CA 0.791 58.961 58.200 -0.050 0.000 0.974 272 S CB -0.575 62.614 63.200 -0.018 0.000 0.786 272 S HN 0.202 nan 8.310 nan 0.000 0.492 273 L N 0.846 122.001 121.223 -0.114 0.000 2.700 273 L HA 0.250 4.590 4.340 -0.000 0.000 0.234 273 L C 0.617 177.443 176.870 -0.073 0.000 1.156 273 L CA -0.157 54.609 54.840 -0.123 0.000 0.946 273 L CB -0.017 41.904 42.059 -0.231 0.000 1.216 273 L HN 0.083 nan 8.230 nan 0.000 0.493 274 K N 1.340 121.714 120.400 -0.043 0.000 2.489 274 K HA -0.083 4.237 4.320 -0.000 0.000 0.278 274 K C 0.061 176.669 176.600 0.012 0.000 1.000 274 K CA 0.376 56.655 56.287 -0.012 0.000 1.012 274 K CB 0.378 32.874 32.500 -0.005 0.000 0.903 274 K HN 0.130 nan 8.250 nan 0.000 0.485 275 D N 1.410 121.834 120.400 0.039 0.000 3.077 275 D HA -0.174 4.466 4.640 -0.000 0.000 0.217 275 D C -0.950 175.416 176.300 0.109 0.000 1.162 275 D CA 1.299 55.358 54.000 0.098 0.000 0.943 275 D CB -0.666 40.191 40.800 0.097 0.000 1.122 275 D HN 0.570 nan 8.370 nan 0.000 0.413 276 K N 0.676 121.067 120.400 -0.015 0.000 2.270 276 K HA 0.423 4.743 4.320 -0.000 0.000 0.255 276 K C -2.486 173.928 176.600 -0.310 0.000 0.936 276 K CA -1.668 54.537 56.287 -0.138 0.000 0.809 276 K CB 2.259 34.714 32.500 -0.075 0.000 1.131 276 K HN -0.169 nan 8.250 nan 0.000 0.427 277 P HA 0.037 nan 4.420 nan 0.000 0.267 277 P C -1.295 175.804 177.300 -0.336 0.000 1.205 277 P CA -0.117 62.623 63.100 -0.600 0.000 0.765 277 P CB 0.506 31.723 31.700 -0.805 0.000 0.828 278 K N 2.286 122.521 120.400 -0.275 0.000 2.507 278 K HA 0.400 4.720 4.320 -0.000 0.000 0.253 278 K C -0.794 175.626 176.600 -0.300 0.000 0.969 278 K CA -0.835 55.301 56.287 -0.251 0.000 0.908 278 K CB 1.609 34.003 32.500 -0.176 0.000 1.127 278 K HN 0.170 nan 8.250 nan 0.000 0.437 279 V N 5.134 124.758 119.914 -0.483 0.000 2.383 279 V HA 0.369 4.489 4.120 -0.000 0.000 0.275 279 V C -0.042 175.846 176.094 -0.344 0.000 1.036 279 V CA -0.635 61.348 62.300 -0.528 0.000 0.889 279 V CB 0.699 31.873 31.823 -1.081 0.000 0.985 279 V HN 0.619 nan 8.190 nan 0.000 0.459 280 I N 6.298 126.756 120.570 -0.186 0.000 2.382 280 I HA 0.472 4.642 4.170 -0.000 0.000 0.286 280 I C -0.519 175.605 176.117 0.011 0.000 1.002 280 I CA -0.213 61.039 61.300 -0.080 0.000 1.135 280 I CB 1.583 39.486 38.000 -0.162 0.000 1.288 280 I HN 0.439 nan 8.210 nan 0.000 0.448 281 I N 7.555 128.167 120.570 0.070 0.000 2.330 281 I HA 0.392 4.562 4.170 -0.000 0.000 0.289 281 I C -0.419 175.786 176.117 0.146 0.000 1.001 281 I CA -0.193 61.161 61.300 0.090 0.000 1.193 281 I CB 1.069 39.121 38.000 0.088 0.000 1.345 281 I HN 0.398 nan 8.210 nan 0.000 0.461 282 I N 6.295 126.935 120.570 0.116 0.000 2.382 282 I HA 0.267 4.437 4.170 -0.000 0.000 0.285 282 I C -0.133 176.026 176.117 0.070 0.000 1.007 282 I CA -0.364 61.008 61.300 0.120 0.000 1.142 282 I CB 1.366 39.391 38.000 0.041 0.000 1.289 282 I HN 0.570 nan 8.210 nan 0.000 0.453 283 Q N 6.284 126.130 119.800 0.076 0.000 2.509 283 Q HA 0.625 4.965 4.340 -0.000 0.000 0.230 283 Q C -0.907 175.106 176.000 0.022 0.000 1.089 283 Q CA -0.572 55.251 55.803 0.033 0.000 0.901 283 Q CB 1.187 29.939 28.738 0.022 0.000 1.208 283 Q HN 0.796 nan 8.270 nan 0.000 0.529 284 A N 3.091 125.910 122.820 -0.002 0.000 2.536 284 A HA 0.665 4.985 4.320 -0.000 0.000 0.329 284 A C -0.184 177.370 177.584 -0.050 0.000 1.321 284 A CA -0.449 51.578 52.037 -0.018 0.000 0.804 284 A CB 0.642 19.632 19.000 -0.016 0.000 1.126 284 A HN 0.767 nan 8.150 nan 0.000 0.480 285 A N 2.749 125.497 122.820 -0.120 0.000 2.524 285 A HA 0.529 4.849 4.320 -0.000 0.000 0.250 285 A C 0.564 178.126 177.584 -0.038 0.000 1.078 285 A CA 0.361 52.314 52.037 -0.139 0.000 0.761 285 A CB 0.020 18.830 19.000 -0.318 0.000 1.012 285 A HN 0.805 nan 8.150 nan 0.000 0.500 286 R N 1.444 121.940 120.500 -0.007 0.000 2.686 286 R HA 0.465 4.805 4.340 -0.000 0.000 0.286 286 R C 1.331 177.646 176.300 0.026 0.000 0.969 286 R CA 0.108 56.222 56.100 0.023 0.000 0.898 286 R CB 1.856 32.159 30.300 0.004 0.000 1.183 286 R HN 0.778 nan 8.270 nan 0.000 0.456 287 G N 0.532 109.354 108.800 0.036 0.000 2.484 287 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 287 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 287 G C 0.766 175.677 174.900 0.019 0.000 1.130 287 G CA 0.304 45.421 45.100 0.028 0.000 0.784 287 G HN 0.554 nan 8.290 nan 0.000 0.543 288 D N 0.296 120.705 120.400 0.015 0.000 2.371 288 D HA 0.022 4.661 4.640 -0.000 0.000 0.221 288 D C 1.242 177.545 176.300 0.004 0.000 0.986 288 D CA 0.015 54.020 54.000 0.009 0.000 0.899 288 D CB -0.085 40.719 40.800 0.006 0.000 0.902 288 D HN 0.151 nan 8.370 nan 0.000 0.530 289 S N 0.667 116.369 115.700 0.003 0.000 2.549 289 S HA 0.164 4.634 4.470 -0.000 0.000 0.286 289 S C -2.253 172.344 174.600 -0.005 0.000 1.314 289 S CA -1.141 57.057 58.200 -0.004 0.000 1.062 289 S CB 0.653 63.849 63.200 -0.007 0.000 0.865 289 S HN -0.030 nan 8.310 nan 0.000 0.498 290 P HA 0.488 nan 4.420 nan 0.000 0.271 290 P C -0.230 177.055 177.300 -0.025 0.000 1.216 290 P CA 0.257 63.346 63.100 -0.017 0.000 0.771 290 P CB 0.452 32.140 31.700 -0.020 0.000 0.864 291 G N 0.612 109.391 108.800 -0.035 0.000 2.801 291 G HA2 0.336 4.296 3.960 -0.000 0.000 0.648 291 G HA3 0.336 4.296 3.960 -0.000 0.000 0.648 291 G C -1.027 173.828 174.900 -0.075 0.000 1.415 291 G CA -0.429 44.648 45.100 -0.038 0.000 0.887 291 G HN 0.640 nan 8.290 nan 0.000 0.627 292 V N -0.936 118.912 119.914 -0.111 0.000 3.074 292 V HA 0.941 5.061 4.120 -0.000 0.000 0.314 292 V C -0.139 175.839 176.094 -0.194 0.000 1.117 292 V CA -0.961 61.214 62.300 -0.208 0.000 1.014 292 V CB 1.736 33.316 31.823 -0.406 0.000 1.057 292 V HN 2.084 nan 8.190 nan 0.000 0.438 293 V N 2.165 121.962 119.914 -0.194 0.000 2.604 293 V HA 0.684 4.804 4.120 -0.000 0.000 0.305 293 V C -1.385 174.661 176.094 -0.080 0.000 1.043 293 V CA -0.555 61.702 62.300 -0.073 0.000 0.888 293 V CB 1.802 33.638 31.823 0.022 0.000 0.995 293 V HN 0.965 nan 8.190 nan 0.000 0.429 294 W N 6.887 128.258 121.300 0.118 0.000 2.376 294 W HA 0.666 5.326 4.660 -0.000 0.000 0.322 294 W C -0.262 176.373 176.519 0.195 0.000 1.160 294 W CA -0.353 57.059 57.345 0.110 0.000 1.218 294 W CB 1.139 30.616 29.460 0.028 0.000 1.205 294 W HN 0.648 nan 8.180 nan 0.000 0.559 295 F N 0.580 120.662 119.950 0.220 0.000 2.643 295 F HA 0.771 5.298 4.527 -0.000 0.000 0.314 295 F C -1.022 174.848 175.800 0.118 0.000 1.096 295 F CA -2.236 55.841 58.000 0.129 0.000 0.953 295 F CB 1.211 40.251 39.000 0.067 0.000 1.345 295 F HN 0.338 nan 8.300 nan 0.000 0.468 296 K N 0.361 120.837 120.400 0.127 0.000 2.203 296 K HA 0.491 4.811 4.320 -0.000 0.000 0.251 296 K C -1.115 175.586 176.600 0.168 0.000 0.944 296 K CA -0.770 55.524 56.287 0.012 0.000 0.829 296 K CB 1.876 34.395 32.500 0.033 0.000 1.125 296 K HN 0.637 nan 8.250 nan 0.000 0.430 297 D N 0.000 120.450 120.400 0.083 0.000 6.856 297 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 297 D CA 0.000 54.093 54.000 0.155 0.000 0.868 297 D CB 0.000 40.855 40.800 0.092 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683