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 3gv1_1_C DATA FIRST_RESID 124 DATA SEQUENCE SLDKAIKEVR GNGKLKVAVF SDPDCPFCKR LEHEFEKXTD VTVYSFXXPI DATA SEQUENCE AGLHPDAARK AQILWCQPDR AKAWTDWXRK GKFPVGGSIC DNPVAETTSL DATA SEQUENCE GEQFGFNGTP TLVFPNGRTQ SGYSPXPQLE EIIRKNQQE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 124 S HA 0.000 nan 4.470 nan 0.000 0.327 124 S C 0.000 174.731 174.600 0.219 0.000 1.055 124 S CA 0.000 58.294 58.200 0.156 0.000 1.107 124 S CB 0.000 63.260 63.200 0.099 0.000 0.593 125 L N 2.625 123.899 121.223 0.085 0.000 2.137 125 L HA -0.132 4.206 4.340 -0.003 0.000 0.213 125 L C 1.720 178.569 176.870 -0.034 0.000 1.085 125 L CA 1.445 56.232 54.840 -0.087 0.000 0.760 125 L CB -0.464 41.438 42.059 -0.262 0.000 0.893 125 L HN 0.703 nan 8.230 nan 0.000 0.434 126 D N 0.472 120.899 120.400 0.044 0.000 2.311 126 D HA -0.154 4.483 4.640 -0.003 0.000 0.212 126 D C 1.492 177.893 176.300 0.169 0.000 0.972 126 D CA 1.229 55.284 54.000 0.092 0.000 0.887 126 D CB -0.014 40.837 40.800 0.085 0.000 0.915 126 D HN 0.366 nan 8.370 nan 0.000 0.497 127 K N -0.170 120.300 120.400 0.116 0.000 2.493 127 K HA 0.378 4.695 4.320 -0.003 0.000 0.207 127 K C -0.000 176.548 176.600 -0.087 0.000 1.033 127 K CA -0.254 56.061 56.287 0.047 0.000 1.161 127 K CB 1.274 33.807 32.500 0.055 0.000 0.873 127 K HN -0.056 nan 8.250 nan 0.000 0.491 128 A N 0.882 123.605 122.820 -0.162 0.000 2.374 128 A HA 0.558 4.876 4.320 -0.003 0.000 0.317 128 A C -0.519 176.990 177.584 -0.125 0.000 1.094 128 A CA -0.793 50.915 52.037 -0.548 0.000 0.765 128 A CB 0.784 19.099 19.000 -1.141 0.000 1.268 128 A HN 0.190 nan 8.150 nan 0.000 0.438 129 I N 1.444 121.878 120.570 -0.228 0.000 2.416 129 I HA 0.199 4.367 4.170 -0.003 0.000 0.288 129 I C 0.454 176.408 176.117 -0.272 0.000 1.051 129 I CA 0.134 61.264 61.300 -0.284 0.000 1.375 129 I CB 1.016 38.754 38.000 -0.436 0.000 1.407 129 I HN 0.640 nan 8.210 nan 0.000 0.516 130 K N 7.260 127.534 120.400 -0.210 0.000 2.339 130 K HA 0.319 4.637 4.320 -0.003 0.000 0.264 130 K C -0.727 175.740 176.600 -0.222 0.000 0.986 130 K CA -0.538 55.614 56.287 -0.224 0.000 0.866 130 K CB 1.187 33.618 32.500 -0.115 0.000 1.103 130 K HN 0.572 nan 8.250 nan 0.000 0.441 131 E N 4.241 124.281 120.200 -0.266 0.000 2.158 131 E HA 0.234 4.582 4.350 -0.003 0.000 0.271 131 E C -1.327 175.134 176.600 -0.231 0.000 0.911 131 E CA -0.872 55.417 56.400 -0.185 0.000 0.767 131 E CB 1.612 31.245 29.700 -0.113 0.000 1.120 131 E HN 0.334 nan 8.360 nan 0.000 0.405 132 V N 5.613 125.428 119.914 -0.164 0.000 2.370 132 V HA 0.397 4.515 4.120 -0.003 0.000 0.279 132 V C 0.038 176.075 176.094 -0.095 0.000 1.029 132 V CA -0.551 61.662 62.300 -0.144 0.000 0.870 132 V CB 1.120 32.880 31.823 -0.105 0.000 0.984 132 V HN 0.622 nan 8.190 nan 0.000 0.451 133 R N 3.431 123.878 120.500 -0.089 0.000 2.338 133 R HA 0.633 4.971 4.340 -0.003 0.000 0.317 133 R C 1.007 177.289 176.300 -0.030 0.000 0.968 133 R CA 0.218 56.289 56.100 -0.048 0.000 0.849 133 R CB 1.672 31.950 30.300 -0.038 0.000 1.128 133 R HN 1.009 nan 8.270 nan 0.000 0.448 134 G N 3.284 112.073 108.800 -0.018 0.000 2.622 134 G HA2 -0.482 3.476 3.960 -0.003 0.000 0.307 134 G HA3 -0.482 3.476 3.960 -0.003 0.000 0.307 134 G C 0.633 175.525 174.900 -0.014 0.000 1.226 134 G CA 0.852 45.946 45.100 -0.010 0.000 0.997 134 G HN 0.796 nan 8.290 nan 0.000 0.551 135 N N 2.019 120.714 118.700 -0.008 0.000 2.494 135 N HA 0.348 5.086 4.740 -0.003 0.000 0.182 135 N C 1.871 177.373 175.510 -0.012 0.000 1.076 135 N CA 1.689 54.735 53.050 -0.007 0.000 0.908 135 N CB -0.390 38.098 38.487 0.001 0.000 0.967 135 N HN 2.384 nan 8.380 nan 0.000 0.449 136 G N 0.353 109.140 108.800 -0.023 0.000 2.179 136 G HA2 -0.412 3.546 3.960 -0.003 0.000 0.257 136 G HA3 -0.412 3.546 3.960 -0.003 0.000 0.257 136 G C 0.771 175.662 174.900 -0.014 0.000 1.010 136 G CA 0.747 45.824 45.100 -0.039 0.000 0.736 136 G HN 0.563 nan 8.290 nan 0.000 0.513 137 K N -0.754 119.649 120.400 0.005 0.000 2.025 137 K HA 0.194 4.512 4.320 -0.003 0.000 0.207 137 K C 1.456 178.079 176.600 0.039 0.000 1.049 137 K CA 0.549 56.849 56.287 0.023 0.000 0.933 137 K CB -0.107 32.407 32.500 0.023 0.000 0.714 137 K HN 0.482 nan 8.250 nan 0.000 0.438 138 L N 2.567 123.813 121.223 0.039 0.000 2.416 138 L HA 0.088 4.426 4.340 -0.003 0.000 0.272 138 L C -0.145 176.767 176.870 0.070 0.000 1.161 138 L CA -0.223 54.656 54.840 0.065 0.000 0.845 138 L CB 0.685 42.788 42.059 0.073 0.000 1.119 138 L HN 0.064 nan 8.230 nan 0.000 0.464 139 K N 3.377 123.854 120.400 0.127 0.000 2.221 139 K HA 0.708 5.026 4.320 -0.003 0.000 0.258 139 K C -0.929 175.814 176.600 0.238 0.000 0.944 139 K CA -0.644 55.751 56.287 0.180 0.000 0.823 139 K CB 2.763 35.423 32.500 0.268 0.000 1.113 139 K HN 0.326 nan 8.250 nan 0.000 0.431 140 V N 0.296 120.347 119.914 0.229 0.000 2.932 140 V HA 0.762 4.880 4.120 -0.003 0.000 0.307 140 V C -1.495 174.768 176.094 0.282 0.000 1.147 140 V CA -0.659 61.804 62.300 0.272 0.000 0.951 140 V CB 2.098 34.107 31.823 0.310 0.000 1.031 140 V HN 0.935 nan 8.190 nan 0.000 0.426 141 A N 4.794 127.786 122.820 0.287 0.000 2.330 141 A HA 0.974 5.292 4.320 -0.003 0.000 0.329 141 A C -1.193 176.572 177.584 0.302 0.000 1.135 141 A CA -0.622 51.632 52.037 0.361 0.000 0.817 141 A CB 2.012 21.319 19.000 0.512 0.000 1.269 141 A HN 1.342 nan 8.150 nan 0.000 0.469 142 V N 0.851 120.964 119.914 0.332 0.000 2.668 142 V HA 0.373 4.491 4.120 -0.003 0.000 0.304 142 V C -1.493 174.792 176.094 0.318 0.000 1.071 142 V CA -0.305 62.196 62.300 0.336 0.000 0.894 142 V CB 1.518 33.556 31.823 0.360 0.000 1.008 142 V HN 0.732 nan 8.190 nan 0.000 0.425 143 F N 2.672 122.789 119.950 0.277 0.000 2.411 143 F HA 0.687 5.213 4.527 -0.002 0.000 0.355 143 F C 0.706 176.665 175.800 0.265 0.000 1.117 143 F CA 0.260 58.442 58.000 0.303 0.000 1.139 143 F CB 1.731 40.947 39.000 0.361 0.000 1.120 143 F HN 0.470 nan 8.300 nan 0.000 0.493 144 S N 2.506 118.409 115.700 0.337 0.000 2.540 144 S HA 0.355 4.823 4.470 -0.003 0.000 0.275 144 S C -1.832 173.000 174.600 0.388 0.000 1.123 144 S CA -0.757 57.669 58.200 0.377 0.000 0.907 144 S CB 1.259 64.737 63.200 0.462 0.000 1.081 144 S HN 0.589 nan 8.310 nan 0.000 0.476 145 D N 3.499 124.137 120.400 0.397 0.000 2.344 145 D HA 0.454 5.092 4.640 -0.003 0.000 0.239 145 D C -1.833 174.680 176.300 0.355 0.000 1.064 145 D CA -2.202 52.011 54.000 0.355 0.000 0.829 145 D CB 1.997 42.999 40.800 0.338 0.000 1.129 145 D HN 0.205 nan 8.370 nan 0.000 0.506 146 P HA -0.008 nan 4.420 nan 0.000 0.225 146 P C 0.267 177.764 177.300 0.327 0.000 1.148 146 P CA 0.728 64.097 63.100 0.450 0.000 0.779 146 P CB 0.473 32.467 31.700 0.491 0.000 0.780 147 D N -1.852 118.599 120.400 0.085 0.000 2.363 147 D HA 0.032 4.670 4.640 -0.003 0.000 0.214 147 D C -0.030 175.994 176.300 -0.460 0.000 1.093 147 D CA -0.015 53.885 54.000 -0.167 0.000 0.837 147 D CB -0.175 40.455 40.800 -0.284 0.000 0.948 147 D HN 0.110 nan 8.370 nan 0.000 0.507 148 C N 1.994 121.164 119.300 -0.216 0.000 2.394 148 C HA 0.293 4.751 4.460 -0.003 0.000 0.362 148 C C -1.179 173.754 174.990 -0.096 0.000 1.268 148 C CA -1.812 57.169 59.018 -0.062 0.000 1.828 148 C CB 0.806 28.681 27.740 0.226 0.000 2.442 148 C HN 0.044 nan 8.230 nan 0.000 0.549 149 P HA -0.029 nan 4.420 nan 0.000 0.221 149 P C 1.020 178.096 177.300 -0.373 0.000 1.150 149 P CA 1.369 64.258 63.100 -0.350 0.000 0.800 149 P CB -0.039 31.379 31.700 -0.470 0.000 0.787 150 F N -1.200 118.771 119.950 0.034 0.000 2.234 150 F HA -0.148 4.377 4.527 -0.004 0.000 0.299 150 F C 2.370 178.157 175.800 -0.021 0.000 1.087 150 F CA 0.751 58.794 58.000 0.072 0.000 1.340 150 F CB -1.710 37.432 39.000 0.237 0.000 1.031 150 F HN -0.016 nan 8.300 nan 0.000 0.500 151 C N 0.298 119.689 119.300 0.153 0.000 2.440 151 C HA -0.120 4.338 4.460 -0.003 0.000 0.278 151 C C 2.648 177.571 174.990 -0.112 0.000 1.295 151 C CA 0.667 59.745 59.018 0.100 0.000 1.738 151 C CB -0.890 26.972 27.740 0.203 0.000 1.987 151 C HN 0.418 nan 8.230 nan 0.000 0.492 152 K N 0.532 120.779 120.400 -0.255 0.000 2.057 152 K HA -0.147 4.171 4.320 -0.003 0.000 0.207 152 K C 2.298 178.487 176.600 -0.685 0.000 1.049 152 K CA 1.075 57.051 56.287 -0.518 0.000 0.931 152 K CB -0.246 31.966 32.500 -0.480 0.000 0.714 152 K HN 0.176 nan 8.250 nan 0.000 0.440 153 R N 1.850 122.090 120.500 -0.433 0.000 2.073 153 R HA -0.109 4.229 4.340 -0.003 0.000 0.234 153 R C 2.099 178.105 176.300 -0.490 0.000 1.134 153 R CA 1.212 57.070 56.100 -0.403 0.000 0.952 153 R CB -0.987 28.935 30.300 -0.630 0.000 0.850 153 R HN 0.172 nan 8.270 nan 0.000 0.433 154 L N 1.195 122.132 121.223 -0.477 0.000 2.043 154 L HA -0.134 4.204 4.340 -0.003 0.000 0.212 154 L C 1.820 178.425 176.870 -0.441 0.000 1.075 154 L CA 1.992 56.584 54.840 -0.412 0.000 0.752 154 L CB -0.601 41.333 42.059 -0.208 0.000 0.891 154 L HN 0.185 nan 8.230 nan 0.000 0.432 155 E N -0.842 119.194 120.200 -0.274 0.000 2.204 155 E HA -0.200 4.148 4.350 -0.003 0.000 0.194 155 E C 2.082 178.591 176.600 -0.151 0.000 0.989 155 E CA 1.310 57.648 56.400 -0.103 0.000 0.824 155 E CB -0.276 29.306 29.700 -0.196 0.000 0.756 155 E HN 0.737 nan 8.360 nan 0.000 0.477 156 H N 0.177 119.163 119.070 -0.141 0.000 2.423 156 H HA -0.010 4.544 4.556 -0.004 0.000 0.297 156 H C 1.950 177.222 175.328 -0.093 0.000 1.075 156 H CA 0.905 56.880 56.048 -0.123 0.000 1.342 156 H CB 0.387 30.051 29.762 -0.164 0.000 1.395 156 H HN 0.049 nan 8.280 nan 0.000 0.530 157 E N 0.546 120.711 120.200 -0.058 0.000 2.072 157 E HA -0.112 4.236 4.350 -0.003 0.000 0.190 157 E C 1.822 178.421 176.600 -0.001 0.000 0.982 157 E CA 0.566 56.924 56.400 -0.071 0.000 0.803 157 E CB -0.266 29.345 29.700 -0.148 0.000 0.755 157 E HN 0.407 nan 8.360 nan 0.000 0.453 158 F N 1.770 121.746 119.950 0.043 0.000 2.161 158 F HA -0.150 4.376 4.527 -0.002 0.000 0.300 158 F C 2.374 178.195 175.800 0.035 0.000 1.089 158 F CA 1.063 59.092 58.000 0.048 0.000 1.282 158 F CB -0.558 38.475 39.000 0.055 0.000 1.010 158 F HN 0.117 nan 8.300 nan 0.000 0.485 159 E N 0.126 120.449 120.200 0.205 0.000 2.268 159 E HA -0.136 4.212 4.350 -0.003 0.000 0.195 159 E C 0.758 177.413 176.600 0.092 0.000 0.995 159 E CA 0.562 57.036 56.400 0.124 0.000 0.836 159 E CB 0.178 29.933 29.700 0.093 0.000 0.763 159 E HN 0.325 nan 8.360 nan 0.000 0.491 163 D N -0.454 119.952 120.400 0.010 0.000 2.746 163 D HA -0.085 4.553 4.640 -0.003 0.000 0.236 163 D C -0.623 175.680 176.300 0.005 0.000 1.129 163 D CA 1.339 55.343 54.000 0.007 0.000 0.691 163 D CB -1.415 39.395 40.800 0.017 0.000 1.077 163 D HN 0.688 nan 8.370 nan 0.000 0.432 164 V N -0.674 119.228 119.914 -0.021 0.000 3.012 164 V HA 0.612 4.730 4.120 -0.003 0.000 0.307 164 V C -0.707 175.312 176.094 -0.125 0.000 1.166 164 V CA -0.260 62.015 62.300 -0.042 0.000 0.974 164 V CB 2.611 34.425 31.823 -0.014 0.000 1.040 164 V HN 0.084 nan 8.190 nan 0.000 0.428 165 T N 5.116 119.567 114.554 -0.171 0.000 2.771 165 T HA 0.612 4.960 4.350 -0.003 0.000 0.281 165 T C -0.626 173.781 174.700 -0.488 0.000 0.982 165 T CA -0.318 61.569 62.100 -0.354 0.000 0.978 165 T CB 1.335 69.966 68.868 -0.394 0.000 0.930 165 T HN 0.563 nan 8.240 nan 0.000 0.447 166 V N 4.491 124.065 119.914 -0.567 0.000 2.384 166 V HA 0.364 4.482 4.120 -0.003 0.000 0.287 166 V C -1.090 174.681 176.094 -0.537 0.000 1.020 166 V CA -0.901 61.071 62.300 -0.547 0.000 0.850 166 V CB 0.533 31.930 31.823 -0.711 0.000 0.987 166 V HN 0.837 nan 8.190 nan 0.000 0.436 167 Y N 2.286 122.475 120.300 -0.184 0.000 2.369 167 Y HA 0.450 4.997 4.550 -0.004 0.000 0.337 167 Y C 0.779 176.481 175.900 -0.329 0.000 0.961 167 Y CA -0.381 57.555 58.100 -0.273 0.000 1.186 167 Y CB 1.584 39.910 38.460 -0.222 0.000 1.139 167 Y HN 0.533 nan 8.280 nan 0.000 0.494 168 S N 4.739 120.229 115.700 -0.349 0.000 2.422 168 S HA 0.467 4.935 4.470 -0.003 0.000 0.308 168 S C -0.520 173.743 174.600 -0.563 0.000 1.097 168 S CA -0.715 57.234 58.200 -0.418 0.000 1.099 168 S CB 0.111 62.884 63.200 -0.712 0.000 0.976 168 S HN 0.398 nan 8.310 nan 0.000 0.471 173 I N 1.891 122.593 120.570 0.219 0.000 2.310 173 I HA 0.293 4.461 4.170 -0.003 0.000 0.287 173 I C 1.755 177.926 176.117 0.090 0.000 1.073 173 I CA -0.415 60.965 61.300 0.134 0.000 1.216 173 I CB 0.285 38.350 38.000 0.109 0.000 1.415 173 I HN 0.664 nan 8.210 nan 0.000 0.480 174 A N 5.163 128.029 122.820 0.075 0.000 1.986 174 A HA -0.120 4.198 4.320 -0.003 0.000 0.220 174 A C 2.191 179.789 177.584 0.024 0.000 1.171 174 A CA 1.945 54.018 52.037 0.060 0.000 0.640 174 A CB -0.615 18.412 19.000 0.046 0.000 0.811 174 A HN 0.714 nan 8.150 nan 0.000 0.451 175 G N -0.778 108.022 108.800 -0.000 0.000 2.443 175 G HA2 0.005 3.962 3.960 -0.003 0.000 0.219 175 G HA3 0.005 3.962 3.960 -0.003 0.000 0.219 175 G C 1.433 176.296 174.900 -0.062 0.000 1.131 175 G CA 0.994 46.082 45.100 -0.020 0.000 0.775 175 G HN 0.466 nan 8.290 nan 0.000 0.547 176 L N -1.303 119.833 121.223 -0.145 0.000 2.316 176 L HA 0.279 4.617 4.340 -0.003 0.000 0.207 176 L C 0.366 176.996 176.870 -0.401 0.000 1.070 176 L CA 0.296 54.934 54.840 -0.336 0.000 0.820 176 L CB 0.226 41.948 42.059 -0.562 0.000 0.992 176 L HN 0.165 nan 8.230 nan 0.000 0.466 177 H N -0.472 118.639 119.070 0.069 0.000 2.716 177 H HA 0.184 4.738 4.556 -0.003 0.000 0.260 177 H C -1.915 173.446 175.328 0.054 0.000 1.280 177 H CA -1.651 54.437 56.048 0.067 0.000 1.506 177 H CB 0.985 30.802 29.762 0.091 0.000 1.514 177 H HN -0.122 nan 8.280 nan 0.000 0.502 178 P HA -0.176 nan 4.420 nan 0.000 0.218 178 P C 1.016 178.358 177.300 0.070 0.000 1.149 178 P CA 1.204 64.348 63.100 0.074 0.000 0.817 178 P CB 0.502 32.232 31.700 0.049 0.000 0.785 179 D N -1.243 119.200 120.400 0.072 0.000 2.350 179 D HA 0.114 4.752 4.640 -0.003 0.000 0.213 179 D C 1.868 178.195 176.300 0.043 0.000 1.031 179 D CA 0.287 54.306 54.000 0.032 0.000 0.861 179 D CB -0.344 40.447 40.800 -0.014 0.000 0.926 179 D HN -0.068 nan 8.370 nan 0.000 0.520 180 A N 0.318 123.200 122.820 0.104 0.000 1.969 180 A HA 0.056 4.374 4.320 -0.003 0.000 0.218 180 A C 2.281 179.939 177.584 0.123 0.000 1.169 180 A CA 1.574 53.685 52.037 0.124 0.000 0.635 180 A CB -0.671 18.447 19.000 0.197 0.000 0.810 180 A HN 0.277 nan 8.150 nan 0.000 0.445 181 A N -0.078 122.805 122.820 0.104 0.000 1.902 181 A HA -0.159 4.159 4.320 -0.003 0.000 0.217 181 A C 2.241 179.872 177.584 0.079 0.000 1.181 181 A CA 1.635 53.725 52.037 0.088 0.000 0.623 181 A CB -0.521 18.518 19.000 0.064 0.000 0.818 181 A HN 0.561 nan 8.150 nan 0.000 0.443 182 R N 0.069 120.608 120.500 0.065 0.000 2.080 182 R HA -0.181 4.157 4.340 -0.003 0.000 0.236 182 R C 2.082 178.447 176.300 0.109 0.000 1.137 182 R CA 2.026 58.167 56.100 0.068 0.000 0.943 182 R CB -0.319 30.005 30.300 0.040 0.000 0.846 182 R HN 0.509 nan 8.270 nan 0.000 0.431 183 K N -0.158 120.300 120.400 0.098 0.000 2.103 183 K HA -0.123 4.194 4.320 -0.003 0.000 0.207 183 K C 2.114 178.828 176.600 0.191 0.000 1.048 183 K CA 1.382 57.769 56.287 0.167 0.000 0.930 183 K CB -0.160 32.334 32.500 -0.010 0.000 0.716 183 K HN 0.275 nan 8.250 nan 0.000 0.444 184 A N 1.422 124.352 122.820 0.183 0.000 1.902 184 A HA -0.231 4.086 4.320 -0.003 0.000 0.217 184 A C 2.041 179.746 177.584 0.201 0.000 1.181 184 A CA 1.415 53.584 52.037 0.220 0.000 0.623 184 A CB -0.389 18.718 19.000 0.178 0.000 0.818 184 A HN 0.314 nan 8.150 nan 0.000 0.443 185 Q N -0.761 119.128 119.800 0.149 0.000 2.096 185 Q HA 0.022 4.360 4.340 -0.003 0.000 0.197 185 Q C 2.028 178.126 176.000 0.165 0.000 0.964 185 Q CA 1.187 57.077 55.803 0.146 0.000 0.838 185 Q CB -0.223 28.564 28.738 0.081 0.000 0.906 185 Q HN 0.718 nan 8.270 nan 0.000 0.444 186 I N 0.685 121.322 120.570 0.112 0.000 2.179 186 I HA -0.316 3.852 4.170 -0.003 0.000 0.242 186 I C 2.086 178.187 176.117 -0.025 0.000 1.088 186 I CA 1.202 62.520 61.300 0.030 0.000 1.357 186 I CB -0.213 37.787 38.000 -0.000 0.000 1.051 186 I HN 0.201 nan 8.210 nan 0.000 0.409 187 L N -0.453 120.772 121.223 0.004 0.000 2.046 187 L HA -0.260 4.078 4.340 -0.003 0.000 0.208 187 L C 2.511 179.431 176.870 0.083 0.000 1.077 187 L CA 1.393 56.249 54.840 0.027 0.000 0.747 187 L CB -0.779 41.396 42.059 0.193 0.000 0.896 187 L HN 0.549 nan 8.230 nan 0.000 0.432 188 W N 0.591 121.891 121.300 0.000 0.000 2.338 188 W HA -0.230 4.430 4.660 -0.000 0.000 0.304 188 W C 1.940 178.438 176.519 -0.034 0.000 1.212 188 W CA 1.515 58.843 57.345 -0.027 0.000 1.264 188 W CB -0.263 29.178 29.460 -0.032 0.000 1.142 188 W HN 0.193 nan 8.180 nan 0.000 0.512 189 C N 1.612 120.984 119.300 0.120 0.000 2.576 189 C HA 0.106 4.564 4.460 -0.003 0.000 0.267 189 C C 1.049 175.995 174.990 -0.073 0.000 1.364 189 C CA -0.215 58.831 59.018 0.047 0.000 1.723 189 C CB -1.600 26.216 27.740 0.126 0.000 1.778 189 C HN 0.136 nan 8.230 nan 0.000 0.572 190 Q N 1.147 120.875 119.800 -0.121 0.000 2.417 190 Q HA 0.106 4.444 4.340 -0.003 0.000 0.241 190 Q C -1.207 174.709 176.000 -0.141 0.000 1.008 190 Q CA -0.723 55.005 55.803 -0.124 0.000 0.901 190 Q CB 0.301 28.963 28.738 -0.126 0.000 1.259 190 Q HN 0.174 nan 8.270 nan 0.000 0.489 191 P HA -0.091 nan 4.420 nan 0.000 0.220 191 P C -0.109 177.119 177.300 -0.120 0.000 1.148 191 P CA 1.276 64.315 63.100 -0.101 0.000 0.803 191 P CB 0.377 32.034 31.700 -0.072 0.000 0.782 192 D N -1.053 119.277 120.400 -0.117 0.000 2.375 192 D HA 0.068 4.706 4.640 -0.003 0.000 0.259 192 D C 1.041 177.266 176.300 -0.125 0.000 1.235 192 D CA -0.464 53.466 54.000 -0.118 0.000 0.924 192 D CB 0.775 41.528 40.800 -0.078 0.000 1.143 192 D HN -0.010 nan 8.370 nan 0.000 0.529 193 R N 2.511 122.889 120.500 -0.202 0.000 2.115 193 R HA 0.051 4.389 4.340 -0.003 0.000 0.226 193 R C 1.536 177.797 176.300 -0.066 0.000 1.100 193 R CA 1.058 57.037 56.100 -0.202 0.000 0.980 193 R CB -0.184 29.844 30.300 -0.454 0.000 0.875 193 R HN 0.185 nan 8.270 nan 0.000 0.445 194 A N 2.079 124.850 122.820 -0.081 0.000 1.898 194 A HA -0.174 4.144 4.320 -0.003 0.000 0.216 194 A C 2.178 179.814 177.584 0.086 0.000 1.181 194 A CA 1.657 53.702 52.037 0.013 0.000 0.620 194 A CB -0.400 18.568 19.000 -0.053 0.000 0.819 194 A HN 0.362 nan 8.150 nan 0.000 0.442 195 K N 0.306 120.718 120.400 0.021 0.000 2.032 195 K HA -0.054 4.264 4.320 -0.003 0.000 0.209 195 K C 1.972 178.603 176.600 0.052 0.000 1.048 195 K CA 1.838 58.139 56.287 0.025 0.000 0.927 195 K CB -0.539 31.954 32.500 -0.011 0.000 0.712 195 K HN 0.304 nan 8.250 nan 0.000 0.441 196 A N 0.745 123.593 122.820 0.047 0.000 1.902 196 A HA -0.173 4.145 4.320 -0.003 0.000 0.217 196 A C 2.214 179.905 177.584 0.178 0.000 1.181 196 A CA 1.429 53.500 52.037 0.055 0.000 0.623 196 A CB -1.231 17.760 19.000 -0.014 0.000 0.818 196 A HN 0.734 nan 8.150 nan 0.000 0.443 197 W N 1.723 123.045 121.300 0.036 0.000 2.355 197 W HA -0.227 4.430 4.660 -0.005 0.000 0.309 197 W C 2.167 178.756 176.519 0.117 0.000 1.206 197 W CA 2.709 60.117 57.345 0.106 0.000 1.284 197 W CB -0.407 29.085 29.460 0.053 0.000 1.145 197 W HN 0.507 nan 8.180 nan 0.000 0.502 198 T N -1.525 113.069 114.554 0.066 0.000 2.851 198 T HA -0.161 4.187 4.350 -0.003 0.000 0.262 198 T C 1.274 175.920 174.700 -0.089 0.000 1.043 198 T CA 1.524 63.577 62.100 -0.077 0.000 1.140 198 T CB -0.746 68.144 68.868 0.037 0.000 0.872 198 T HN -0.125 nan 8.240 nan 0.000 0.446 199 D N 0.350 120.749 120.400 -0.000 0.000 2.123 199 D HA -0.013 4.625 4.640 -0.003 0.000 0.196 199 D C 0.843 177.169 176.300 0.043 0.000 0.992 199 D CA 0.608 54.622 54.000 0.022 0.000 0.833 199 D CB -0.272 40.561 40.800 0.056 0.000 0.954 199 D HN 0.614 nan 8.370 nan 0.000 0.455 203 K N 0.553 120.889 120.400 -0.106 0.000 2.373 203 K HA 0.248 4.566 4.320 -0.003 0.000 0.200 203 K C 0.670 177.212 176.600 -0.097 0.000 1.054 203 K CA 0.670 56.914 56.287 -0.071 0.000 1.065 203 K CB 1.610 34.093 32.500 -0.028 0.000 0.886 203 K HN 0.305 nan 8.250 nan 0.000 0.546 204 G N 3.178 111.844 108.800 -0.224 0.000 2.179 204 G HA2 -0.331 3.627 3.960 -0.003 0.000 0.257 204 G HA3 -0.331 3.627 3.960 -0.003 0.000 0.257 204 G C -0.147 174.847 174.900 0.157 0.000 1.010 204 G CA 0.480 45.413 45.100 -0.278 0.000 0.736 204 G HN 0.300 nan 8.290 nan 0.000 0.513 205 K N -0.174 120.370 120.400 0.240 0.000 2.248 205 K HA 0.610 4.928 4.320 -0.003 0.000 0.281 205 K C -0.808 176.087 176.600 0.492 0.000 1.054 205 K CA -0.922 55.550 56.287 0.307 0.000 0.903 205 K CB 0.303 32.892 32.500 0.147 0.000 1.077 205 K HN 0.024 nan 8.250 nan 0.000 0.474 206 F N 5.354 125.455 119.950 0.253 0.000 2.450 206 F HA 0.443 4.969 4.527 -0.002 0.000 0.332 206 F C -1.956 173.843 175.800 -0.002 0.000 1.093 206 F CA -2.250 55.781 58.000 0.053 0.000 1.003 206 F CB 1.092 39.991 39.000 -0.169 0.000 1.151 206 F HN 0.538 nan 8.300 nan 0.000 0.474 207 P HA 0.190 nan 4.420 nan 0.000 0.269 207 P C -1.227 175.979 177.300 -0.157 0.000 1.209 207 P CA -0.211 62.667 63.100 -0.371 0.000 0.776 207 P CB 0.715 32.121 31.700 -0.490 0.000 0.876 208 V N 2.499 122.377 119.914 -0.059 0.000 2.439 208 V HA 0.571 4.689 4.120 -0.003 0.000 0.282 208 V C 1.056 177.138 176.094 -0.020 0.000 1.039 208 V CA 0.640 62.940 62.300 -0.001 0.000 0.913 208 V CB 0.332 32.163 31.823 0.013 0.000 0.983 208 V HN 1.059 nan 8.190 nan 0.000 0.460 209 G N 3.727 112.527 108.800 0.001 0.000 2.564 209 G HA2 0.270 4.228 3.960 -0.003 0.000 0.273 209 G HA3 0.270 4.228 3.960 -0.003 0.000 0.273 209 G C 0.564 175.450 174.900 -0.024 0.000 1.242 209 G CA -0.262 44.834 45.100 -0.005 0.000 0.951 209 G HN 2.542 nan 8.290 nan 0.000 0.564 210 G N -1.953 106.832 108.800 -0.025 0.000 3.276 210 G HA2 0.329 4.287 3.960 -0.003 0.000 0.679 210 G HA3 0.329 4.287 3.960 -0.003 0.000 0.679 210 G C -0.037 174.854 174.900 -0.016 0.000 0.911 210 G CA 0.866 45.945 45.100 -0.035 0.000 0.797 210 G HN 1.911 nan 8.290 nan 0.000 0.503 211 S N 1.070 116.768 115.700 -0.003 0.000 2.722 211 S HA 0.752 5.220 4.470 -0.003 0.000 0.292 211 S C 0.840 175.456 174.600 0.027 0.000 1.135 211 S CA -0.661 57.547 58.200 0.013 0.000 1.003 211 S CB 1.172 64.380 63.200 0.014 0.000 1.067 211 S HN 0.634 nan 8.310 nan 0.000 0.546 212 I N 1.783 122.375 120.570 0.036 0.000 2.353 212 I HA 0.414 4.582 4.170 -0.003 0.000 0.293 212 I C 0.244 176.389 176.117 0.046 0.000 0.992 212 I CA -0.417 60.913 61.300 0.051 0.000 1.268 212 I CB 0.702 38.731 38.000 0.047 0.000 1.387 212 I HN 0.756 nan 8.210 nan 0.000 0.478 213 C N 2.291 121.628 119.300 0.061 0.000 3.308 213 C HA 0.474 4.931 4.460 -0.003 0.000 0.360 213 C C -0.118 174.903 174.990 0.053 0.000 1.695 213 C CA -0.993 58.055 59.018 0.050 0.000 1.366 213 C CB 1.190 28.960 27.740 0.050 0.000 2.121 213 C HN 0.698 nan 8.230 nan 0.000 0.442 214 D N 2.813 123.236 120.400 0.039 0.000 2.772 214 D HA 0.148 4.786 4.640 -0.003 0.000 0.227 214 D C -0.060 176.255 176.300 0.025 0.000 1.114 214 D CA 1.326 55.338 54.000 0.021 0.000 0.832 214 D CB -0.022 40.792 40.800 0.024 0.000 1.154 214 D HN 0.826 nan 8.370 nan 0.000 0.514 215 N N 2.633 121.291 118.700 -0.071 0.000 2.708 215 N HA 0.317 5.055 4.740 -0.003 0.000 0.257 215 N C -2.780 172.494 175.510 -0.394 0.000 1.373 215 N CA -1.116 51.776 53.050 -0.264 0.000 0.843 215 N CB 2.065 40.400 38.487 -0.253 0.000 1.503 215 N HN 0.060 nan 8.380 nan 0.000 0.504 216 P HA 0.202 nan 4.420 nan 0.000 0.261 216 P C 0.979 178.045 177.300 -0.390 0.000 1.352 216 P CA -0.076 62.725 63.100 -0.498 0.000 0.891 216 P CB 0.424 31.761 31.700 -0.604 0.000 1.383 217 V N 0.976 120.672 119.914 -0.363 0.000 2.358 217 V HA -0.209 3.909 4.120 -0.003 0.000 0.246 217 V C 2.760 178.790 176.094 -0.106 0.000 1.047 217 V CA 2.149 64.330 62.300 -0.198 0.000 1.035 217 V CB -1.384 30.368 31.823 -0.118 0.000 0.658 217 V HN 0.163 nan 8.190 nan 0.000 0.452 218 A N -0.049 122.711 122.820 -0.101 0.000 1.902 218 A HA -0.286 4.032 4.320 -0.003 0.000 0.217 218 A C 2.298 179.837 177.584 -0.075 0.000 1.181 218 A CA 2.085 54.081 52.037 -0.067 0.000 0.623 218 A CB -0.479 18.485 19.000 -0.060 0.000 0.818 218 A HN 0.666 nan 8.150 nan 0.000 0.443 219 E N -0.129 120.013 120.200 -0.096 0.000 2.047 219 E HA -0.184 4.164 4.350 -0.003 0.000 0.191 219 E C 2.064 178.613 176.600 -0.085 0.000 0.987 219 E CA 2.005 58.349 56.400 -0.093 0.000 0.799 219 E CB -0.283 29.360 29.700 -0.094 0.000 0.752 219 E HN 0.691 nan 8.360 nan 0.000 0.449 220 T N -1.898 112.620 114.554 -0.060 0.000 2.867 220 T HA -0.088 4.260 4.350 -0.003 0.000 0.268 220 T C 1.960 176.697 174.700 0.062 0.000 1.057 220 T CA 1.528 63.642 62.100 0.023 0.000 1.136 220 T CB -0.653 68.252 68.868 0.061 0.000 0.874 220 T HN 0.054 nan 8.240 nan 0.000 0.466 221 T N 2.283 116.848 114.554 0.019 0.000 2.674 221 T HA -0.082 4.266 4.350 -0.003 0.000 0.265 221 T C 2.435 177.097 174.700 -0.063 0.000 1.039 221 T CA 1.619 63.736 62.100 0.029 0.000 1.150 221 T CB -0.657 68.223 68.868 0.021 0.000 0.864 221 T HN 0.469 nan 8.240 nan 0.000 0.427 222 S N 1.340 116.979 115.700 -0.103 0.000 2.370 222 S HA -0.050 4.418 4.470 -0.003 0.000 0.226 222 S C 1.954 176.371 174.600 -0.306 0.000 1.033 222 S CA 0.683 58.788 58.200 -0.159 0.000 1.011 222 S CB -0.470 62.652 63.200 -0.128 0.000 0.852 222 S HN 0.127 nan 8.310 nan 0.000 0.457 223 L N 1.766 122.755 121.223 -0.389 0.000 2.017 223 L HA -0.024 4.314 4.340 -0.003 0.000 0.208 223 L C 2.615 178.646 176.870 -1.398 0.000 1.073 223 L CA 1.913 56.247 54.840 -0.844 0.000 0.745 223 L CB -1.834 39.844 42.059 -0.635 0.000 0.894 223 L HN 0.392 nan 8.230 nan 0.000 0.432 224 G N -1.266 107.059 108.800 -0.793 0.000 2.440 224 G HA2 -0.327 3.631 3.960 -0.003 0.000 0.218 224 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.218 224 G C 1.539 176.071 174.900 -0.613 0.000 1.154 224 G CA 0.878 45.497 45.100 -0.801 0.000 0.767 224 G HN 0.522 nan 8.290 nan 0.000 0.552 225 E N 0.053 120.031 120.200 -0.369 0.000 2.072 225 E HA -0.212 4.136 4.350 -0.003 0.000 0.191 225 E C 2.372 178.805 176.600 -0.279 0.000 0.985 225 E CA 1.255 57.516 56.400 -0.231 0.000 0.801 225 E CB -0.288 29.330 29.700 -0.137 0.000 0.750 225 E HN 0.627 nan 8.360 nan 0.000 0.452 226 Q N -0.504 119.063 119.800 -0.388 0.000 2.124 226 Q HA -0.165 4.173 4.340 -0.003 0.000 0.202 226 Q C 1.648 177.533 176.000 -0.192 0.000 0.977 226 Q CA 1.453 57.088 55.803 -0.281 0.000 0.850 226 Q CB -0.137 28.411 28.738 -0.316 0.000 0.901 226 Q HN 0.306 nan 8.270 nan 0.000 0.429 227 F N -0.334 119.303 119.950 -0.522 0.000 2.546 227 F HA 0.187 4.712 4.527 -0.004 0.000 0.298 227 F C 1.748 177.258 175.800 -0.484 0.000 1.120 227 F CA 1.011 58.594 58.000 -0.695 0.000 1.456 227 F CB -0.479 37.629 39.000 -1.487 0.000 1.088 227 F HN 0.318 nan 8.300 nan 0.000 0.572 228 G N -0.643 108.063 108.800 -0.157 0.000 2.130 228 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.216 228 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.216 228 G C -0.032 174.992 174.900 0.206 0.000 0.999 228 G CA -0.651 44.461 45.100 0.019 0.000 0.686 228 G HN 0.049 nan 8.290 nan 0.000 0.515 229 F N 1.708 121.628 119.950 -0.049 0.000 2.445 229 F HA 0.334 4.859 4.527 -0.004 0.000 0.359 229 F C 1.364 177.149 175.800 -0.025 0.000 1.101 229 F CA -1.041 56.927 58.000 -0.053 0.000 1.177 229 F CB 0.888 39.821 39.000 -0.111 0.000 1.110 229 F HN 0.193 nan 8.300 nan 0.000 0.522 230 N N 0.493 119.293 118.700 0.166 0.000 2.392 230 N HA 0.254 4.992 4.740 -0.003 0.000 0.177 230 N C 0.695 176.253 175.510 0.081 0.000 1.066 230 N CA 0.406 53.510 53.050 0.091 0.000 0.895 230 N CB 0.343 38.863 38.487 0.055 0.000 0.988 230 N HN 0.565 nan 8.380 nan 0.000 0.457 231 G N -1.087 107.765 108.800 0.087 0.000 2.645 231 G HA2 0.550 4.508 3.960 -0.003 0.000 0.292 231 G HA3 0.550 4.508 3.960 -0.003 0.000 0.292 231 G C -1.571 173.403 174.900 0.123 0.000 1.415 231 G CA -0.545 44.612 45.100 0.094 0.000 0.785 231 G HN 0.168 nan 8.290 nan 0.000 0.483 232 T N -0.312 114.347 114.554 0.174 0.000 2.885 232 T HA 0.814 5.161 4.350 -0.003 0.000 0.285 232 T C -2.842 171.999 174.700 0.236 0.000 1.019 232 T CA -1.729 60.507 62.100 0.227 0.000 1.010 232 T CB 2.611 71.658 68.868 0.299 0.000 1.022 232 T HN 0.465 nan 8.240 nan 0.000 0.466 233 P HA 0.367 nan 4.420 nan 0.000 0.281 233 P C -0.796 176.575 177.300 0.119 0.000 1.249 233 P CA -0.338 62.900 63.100 0.230 0.000 0.810 233 P CB 0.826 32.679 31.700 0.255 0.000 1.008 234 T N 2.722 117.331 114.554 0.091 0.000 2.779 234 T HA 0.440 4.788 4.350 -0.003 0.000 0.280 234 T C 0.002 174.659 174.700 -0.071 0.000 0.987 234 T CA -0.286 61.721 62.100 -0.155 0.000 0.966 234 T CB 0.419 68.895 68.868 -0.653 0.000 0.933 234 T HN 0.125 nan 8.240 nan 0.000 0.442 235 L N 3.457 124.579 121.223 -0.167 0.000 2.325 235 L HA 0.664 5.001 4.340 -0.003 0.000 0.279 235 L C -0.277 176.290 176.870 -0.505 0.000 1.054 235 L CA -0.496 54.208 54.840 -0.228 0.000 0.804 235 L CB 1.503 43.404 42.059 -0.264 0.000 1.200 235 L HN 0.366 nan 8.230 nan 0.000 0.436 236 V N 2.787 122.454 119.914 -0.412 0.000 2.531 236 V HA 0.512 4.630 4.120 -0.003 0.000 0.301 236 V C -0.567 175.296 176.094 -0.386 0.000 1.034 236 V CA -0.611 61.479 62.300 -0.350 0.000 0.865 236 V CB 1.456 33.309 31.823 0.050 0.000 0.995 236 V HN 0.384 nan 8.190 nan 0.000 0.424 237 F N 4.066 124.090 119.950 0.123 0.000 2.497 237 F HA 0.544 5.069 4.527 -0.004 0.000 0.331 237 F C -1.510 174.347 175.800 0.094 0.000 1.060 237 F CA -2.615 55.453 58.000 0.115 0.000 0.989 237 F CB 0.755 39.808 39.000 0.088 0.000 1.245 237 F HN 0.276 nan 8.300 nan 0.000 0.486 238 P HA -0.131 nan 4.420 nan 0.000 0.226 238 P C 0.561 177.941 177.300 0.135 0.000 1.146 238 P CA 1.193 64.398 63.100 0.175 0.000 0.773 238 P CB -0.034 31.759 31.700 0.156 0.000 0.772 239 N N -1.438 117.358 118.700 0.160 0.000 2.336 239 N HA 0.083 4.821 4.740 -0.003 0.000 0.189 239 N C 1.243 176.810 175.510 0.095 0.000 1.113 239 N CA 0.665 53.778 53.050 0.106 0.000 0.858 239 N CB -0.853 37.686 38.487 0.087 0.000 0.970 239 N HN 0.134 nan 8.380 nan 0.000 0.471 240 G N -0.075 108.791 108.800 0.110 0.000 2.176 240 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.253 240 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.253 240 G C -0.052 174.897 174.900 0.082 0.000 0.979 240 G CA -0.015 45.122 45.100 0.061 0.000 0.641 240 G HN 0.436 nan 8.290 nan 0.000 0.530 241 R N 0.733 121.337 120.500 0.174 0.000 2.528 241 R HA 0.627 4.965 4.340 -0.003 0.000 0.271 241 R C 0.410 176.841 176.300 0.217 0.000 1.056 241 R CA 0.508 56.733 56.100 0.208 0.000 1.117 241 R CB 0.799 31.243 30.300 0.240 0.000 1.085 241 R HN 0.482 nan 8.270 nan 0.000 0.530 242 T N -1.890 112.736 114.554 0.120 0.000 2.916 242 T HA 0.410 4.758 4.350 -0.003 0.000 0.292 242 T C -0.658 174.064 174.700 0.037 0.000 1.064 242 T CA -0.995 61.055 62.100 -0.083 0.000 1.011 242 T CB 2.336 71.105 68.868 -0.165 0.000 1.152 242 T HN 0.564 nan 8.240 nan 0.000 0.510 243 Q N 0.498 120.246 119.800 -0.086 0.000 2.305 243 Q HA 0.550 4.888 4.340 -0.003 0.000 0.271 243 Q C -1.473 174.467 176.000 -0.099 0.000 1.046 243 Q CA -0.654 55.163 55.803 0.023 0.000 0.798 243 Q CB 2.003 30.872 28.738 0.218 0.000 1.286 243 Q HN 0.752 nan 8.270 nan 0.000 0.435 244 S N 1.939 117.585 115.700 -0.090 0.000 2.489 244 S HA 0.740 5.208 4.470 -0.003 0.000 0.277 244 S C -0.052 174.503 174.600 -0.076 0.000 1.230 244 S CA 0.268 58.402 58.200 -0.109 0.000 1.053 244 S CB 1.016 64.158 63.200 -0.096 0.000 0.955 244 S HN 1.034 nan 8.310 nan 0.000 0.488 245 G N 1.847 110.616 108.800 -0.052 0.000 2.758 245 G HA2 -0.132 3.826 3.960 -0.003 0.000 0.686 245 G HA3 -0.132 3.826 3.960 -0.003 0.000 0.686 245 G C -0.699 174.208 174.900 0.013 0.000 1.389 245 G CA -0.449 44.624 45.100 -0.046 0.000 0.845 245 G HN 0.957 nan 8.290 nan 0.000 0.572 246 Y N -0.384 119.923 120.300 0.012 0.000 2.289 246 Y HA 0.825 5.373 4.550 -0.003 0.000 0.332 246 Y C 0.547 176.456 175.900 0.015 0.000 1.324 246 Y CA -0.424 57.688 58.100 0.020 0.000 1.478 246 Y CB 1.186 39.664 38.460 0.032 0.000 1.378 246 Y HN 0.817 nan 8.280 nan 0.000 0.558 247 S N 2.508 118.314 115.700 0.176 0.000 2.549 247 S HA 0.552 5.020 4.470 -0.003 0.000 0.280 247 S C -2.763 172.005 174.600 0.281 0.000 1.109 247 S CA -1.293 56.947 58.200 0.066 0.000 0.905 247 S CB 2.141 65.376 63.200 0.059 0.000 1.081 247 S HN 0.697 nan 8.310 nan 0.000 0.477 251 Q N 0.458 120.279 119.800 0.035 0.000 2.096 251 Q HA -0.085 4.252 4.340 -0.003 0.000 0.204 251 Q C 2.008 178.032 176.000 0.039 0.000 0.982 251 Q CA 1.604 57.423 55.803 0.027 0.000 0.850 251 Q CB -0.476 28.274 28.738 0.020 0.000 0.901 251 Q HN 0.347 nan 8.270 nan 0.000 0.422 252 L N 1.155 122.415 121.223 0.062 0.000 1.978 252 L HA -0.291 4.047 4.340 -0.003 0.000 0.218 252 L C 2.167 179.099 176.870 0.103 0.000 1.075 252 L CA 2.512 57.406 54.840 0.090 0.000 0.767 252 L CB -0.894 41.209 42.059 0.072 0.000 0.890 252 L HN 0.401 nan 8.230 nan 0.000 0.434 253 E N -1.217 119.039 120.200 0.093 0.000 2.110 253 E HA -0.231 4.117 4.350 -0.003 0.000 0.193 253 E C 1.940 178.569 176.600 0.048 0.000 0.988 253 E CA 1.184 57.640 56.400 0.093 0.000 0.804 253 E CB -0.141 29.609 29.700 0.084 0.000 0.745 253 E HN 0.578 nan 8.360 nan 0.000 0.458 254 E N 0.437 120.653 120.200 0.026 0.000 2.077 254 E HA -0.182 4.166 4.350 -0.003 0.000 0.193 254 E C 2.225 178.799 176.600 -0.044 0.000 0.989 254 E CA 1.126 57.524 56.400 -0.004 0.000 0.800 254 E CB -0.130 29.566 29.700 -0.006 0.000 0.746 254 E HN 0.479 nan 8.360 nan 0.000 0.452 255 I N 0.800 121.338 120.570 -0.053 0.000 2.202 255 I HA -0.239 3.929 4.170 -0.003 0.000 0.242 255 I C 2.460 178.394 176.117 -0.305 0.000 1.091 255 I CA 0.751 61.954 61.300 -0.161 0.000 1.368 255 I CB -0.234 37.707 38.000 -0.099 0.000 1.058 255 I HN 0.024 nan 8.210 nan 0.000 0.410 256 I N 0.403 120.910 120.570 -0.105 0.000 2.194 256 I HA -0.334 3.834 4.170 -0.003 0.000 0.246 256 I C 2.767 178.854 176.117 -0.050 0.000 1.093 256 I CA 1.518 62.810 61.300 -0.013 0.000 1.355 256 I CB -0.454 37.670 38.000 0.205 0.000 1.046 256 I HN 0.180 nan 8.210 nan 0.000 0.413 257 R N 0.882 121.364 120.500 -0.030 0.000 2.070 257 R HA -0.215 4.123 4.340 -0.003 0.000 0.233 257 R C 2.347 178.613 176.300 -0.057 0.000 1.137 257 R CA 1.743 57.831 56.100 -0.020 0.000 0.945 257 R CB -0.311 29.986 30.300 -0.005 0.000 0.845 257 R HN 0.295 nan 8.270 nan 0.000 0.430 258 K N 0.320 120.659 120.400 -0.101 0.000 2.362 258 K HA -0.068 4.249 4.320 -0.003 0.000 0.200 258 K C 0.929 177.451 176.600 -0.130 0.000 1.046 258 K CA 1.276 57.502 56.287 -0.102 0.000 0.952 258 K CB 0.147 32.583 32.500 -0.106 0.000 0.753 258 K HN 0.108 nan 8.250 nan 0.000 0.466 259 N N 0.459 119.028 118.700 -0.217 0.000 2.230 259 N HA 0.001 4.739 4.740 -0.003 0.000 0.202 259 N C 0.687 176.184 175.510 -0.022 0.000 1.119 259 N CA 0.062 52.987 53.050 -0.208 0.000 0.851 259 N CB 0.645 38.751 38.487 -0.636 0.000 0.990 259 N HN 0.271 nan 8.380 nan 0.000 0.497 260 Q N 0.428 120.229 119.800 0.000 0.000 2.167 260 Q HA 0.001 4.339 4.340 -0.003 0.000 0.202 260 Q C 0.405 176.436 176.000 0.051 0.000 0.970 260 Q CA 1.198 57.036 55.803 0.059 0.000 0.855 260 Q CB 0.251 29.019 28.738 0.050 0.000 0.911 260 Q HN 0.490 nan 8.270 nan 0.000 0.438 261 Q N 0.051 119.866 119.800 0.025 0.000 2.433 261 Q HA 0.429 4.767 4.340 -0.003 0.000 0.279 261 Q C -0.623 175.386 176.000 0.016 0.000 1.105 261 Q CA -0.528 55.289 55.803 0.024 0.000 0.815 261 Q CB 2.002 30.750 28.738 0.017 0.000 1.403 261 Q HN -0.048 nan 8.270 nan 0.000 0.435 262 E N 0.000 120.212 120.200 0.020 0.000 2.725 262 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 262 E CA 0.000 56.410 56.400 0.016 0.000 0.976 262 E CB 0.000 29.713 29.700 0.021 0.000 0.812 262 E HN 0.000 nan 8.360 nan 0.000 0.440