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 2d1v_1_A DATA FIRST_RESID 131 DATA SEQUENCE SSNEIHIGSL VIFPDAYVVS KRDETIELTH REFELLHYLA KHIGQVMTRE DATA SEQUENCE HLLQTVWGYD YFGDVRTVDV TVRRLREKIE DNPSHPNWIV TRRGVGYYLR DATA SEQUENCE NPE 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 131 S HA 0.000 nan 4.470 nan 0.000 0.327 131 S C 0.000 174.616 174.600 0.026 0.000 1.055 131 S CA 0.000 58.212 58.200 0.021 0.000 1.107 131 S CB 0.000 63.207 63.200 0.012 0.000 0.593 132 S N 2.707 118.424 115.700 0.028 0.000 2.689 132 S HA 0.200 4.666 4.470 -0.006 0.000 0.151 132 S C 0.627 175.236 174.600 0.014 0.000 1.155 132 S CA -0.689 57.530 58.200 0.031 0.000 1.144 132 S CB 0.211 63.450 63.200 0.066 0.000 1.526 132 S HN 0.729 nan 8.310 nan 0.000 0.419 133 N N 2.179 120.882 118.700 0.005 0.000 2.258 133 N HA -0.013 4.724 4.740 -0.006 0.000 0.183 133 N C 0.252 175.741 175.510 -0.034 0.000 1.029 133 N CA 0.566 53.625 53.050 0.015 0.000 0.857 133 N CB 0.086 38.587 38.487 0.022 0.000 1.008 133 N HN 0.789 nan 8.380 nan 0.000 0.433 134 E N -0.378 119.754 120.200 -0.113 0.000 2.431 134 E HA 0.384 4.730 4.350 -0.006 0.000 0.287 134 E C -1.636 174.858 176.600 -0.177 0.000 1.032 134 E CA -0.652 55.563 56.400 -0.309 0.000 0.839 134 E CB 0.857 30.145 29.700 -0.685 0.000 1.218 134 E HN 0.075 nan 8.360 nan 0.000 0.424 135 I N 1.939 122.379 120.570 -0.217 0.000 2.493 135 I HA 0.410 4.576 4.170 -0.006 0.000 0.298 135 I C -0.716 175.340 176.117 -0.102 0.000 0.998 135 I CA -0.967 60.284 61.300 -0.080 0.000 1.137 135 I CB 1.360 39.312 38.000 -0.080 0.000 1.310 135 I HN 0.493 nan 8.210 nan 0.000 0.445 136 H N 5.617 124.606 119.070 -0.135 0.000 2.495 136 H HA 0.658 5.213 4.556 -0.001 0.000 0.348 136 H C -0.959 174.357 175.328 -0.021 0.000 1.113 136 H CA -0.441 55.552 56.048 -0.091 0.000 1.195 136 H CB 1.789 31.512 29.762 -0.065 0.000 1.521 136 H HN 0.365 nan 8.280 nan 0.000 0.509 137 I N 3.062 123.694 120.570 0.105 0.000 2.603 137 I HA 0.388 4.555 4.170 -0.006 0.000 0.276 137 I C 0.712 177.044 176.117 0.359 0.000 1.133 137 I CA -0.078 61.340 61.300 0.196 0.000 1.070 137 I CB 1.053 39.156 38.000 0.172 0.000 1.215 137 I HN 0.910 nan 8.210 nan 0.000 0.487 138 G N 4.156 113.128 108.800 0.288 0.000 2.527 138 G HA2 -0.311 3.645 3.960 -0.006 0.000 0.268 138 G HA3 -0.311 3.645 3.960 -0.006 0.000 0.268 138 G C 0.646 175.711 174.900 0.275 0.000 1.175 138 G CA 0.319 45.599 45.100 0.300 0.000 0.962 138 G HN 0.819 nan 8.290 nan 0.000 0.560 139 S N -0.390 115.510 115.700 0.334 0.000 2.671 139 S HA 0.476 4.942 4.470 -0.006 0.000 0.220 139 S C 0.605 175.260 174.600 0.092 0.000 0.951 139 S CA 1.040 59.367 58.200 0.212 0.000 0.932 139 S CB 0.330 63.661 63.200 0.218 0.000 0.777 139 S HN 1.379 nan 8.310 nan 0.000 0.508 140 L N 2.485 123.721 121.223 0.021 0.000 2.275 140 L HA 0.603 4.939 4.340 -0.006 0.000 0.288 140 L C -0.898 175.799 176.870 -0.288 0.000 1.046 140 L CA -0.475 54.179 54.840 -0.311 0.000 0.805 140 L CB 1.440 42.983 42.059 -0.861 0.000 1.193 140 L HN 0.104 nan 8.230 nan 0.000 0.426 141 V N 6.026 125.764 119.914 -0.293 0.000 2.555 141 V HA 0.545 4.661 4.120 -0.006 0.000 0.302 141 V C -0.237 175.694 176.094 -0.272 0.000 1.038 141 V CA -0.695 61.348 62.300 -0.429 0.000 0.887 141 V CB 1.716 33.259 31.823 -0.466 0.000 0.991 141 V HN 0.500 nan 8.190 nan 0.000 0.434 142 I N 4.356 124.692 120.570 -0.390 0.000 2.389 142 I HA 0.462 4.628 4.170 -0.006 0.000 0.288 142 I C -0.977 174.955 176.117 -0.308 0.000 0.999 142 I CA -0.458 60.713 61.300 -0.214 0.000 1.129 142 I CB 1.359 39.209 38.000 -0.249 0.000 1.288 142 I HN 0.480 nan 8.210 nan 0.000 0.444 143 F N 7.695 127.621 119.950 -0.039 0.000 2.310 143 F HA 0.363 4.888 4.527 -0.004 0.000 0.365 143 F C -1.274 174.483 175.800 -0.072 0.000 1.080 143 F CA -2.082 55.888 58.000 -0.051 0.000 1.187 143 F CB 0.572 39.545 39.000 -0.045 0.000 1.465 143 F HN 0.323 nan 8.300 nan 0.000 0.496 144 P HA -0.227 nan 4.420 nan 0.000 0.216 144 P C 0.909 178.033 177.300 -0.293 0.000 1.154 144 P CA 1.676 64.612 63.100 -0.272 0.000 0.865 144 P CB 0.540 32.039 31.700 -0.334 0.000 0.789 145 D N 0.297 120.638 120.400 -0.099 0.000 2.084 145 D HA -0.100 4.536 4.640 -0.006 0.000 0.194 145 D C 2.032 178.315 176.300 -0.028 0.000 0.990 145 D CA 1.781 55.752 54.000 -0.048 0.000 0.826 145 D CB -0.698 40.117 40.800 0.026 0.000 0.971 145 D HN 0.160 nan 8.370 nan 0.000 0.453 146 A N -0.506 122.311 122.820 -0.003 0.000 2.238 146 A HA -0.046 4.270 4.320 -0.006 0.000 0.208 146 A C -0.077 177.483 177.584 -0.041 0.000 1.177 146 A CA -0.045 51.983 52.037 -0.015 0.000 0.804 146 A CB -0.662 18.299 19.000 -0.065 0.000 0.823 146 A HN 0.307 nan 8.150 nan 0.000 0.482 147 Y N -1.985 118.112 120.300 -0.338 0.000 3.078 147 Y HA -0.172 4.375 4.550 -0.005 0.000 0.202 147 Y C -0.160 175.336 175.900 -0.674 0.000 1.322 147 Y CA 0.473 58.011 58.100 -0.937 0.000 1.118 147 Y CB -1.951 36.064 38.460 -0.743 0.000 1.343 147 Y HN 0.121 nan 8.280 nan 0.000 0.499 148 V N 0.238 120.072 119.914 -0.133 0.000 2.876 148 V HA 0.822 4.938 4.120 -0.006 0.000 0.312 148 V C -0.257 176.017 176.094 0.300 0.000 1.085 148 V CA -1.102 61.218 62.300 0.035 0.000 0.945 148 V CB 2.606 34.351 31.823 -0.129 0.000 1.017 148 V HN -0.064 nan 8.190 nan 0.000 0.428 149 V N 2.300 122.331 119.914 0.196 0.000 2.841 149 V HA 0.842 4.958 4.120 -0.006 0.000 0.310 149 V C -0.455 175.673 176.094 0.057 0.000 1.090 149 V CA -0.445 61.949 62.300 0.158 0.000 0.930 149 V CB 2.353 34.226 31.823 0.083 0.000 1.014 149 V HN 1.041 nan 8.190 nan 0.000 0.425 150 S N 2.736 118.458 115.700 0.037 0.000 2.546 150 S HA 0.780 5.246 4.470 -0.006 0.000 0.274 150 S C -1.211 173.339 174.600 -0.083 0.000 1.121 150 S CA -0.882 57.314 58.200 -0.007 0.000 0.887 150 S CB 2.253 65.481 63.200 0.047 0.000 1.094 150 S HN 0.807 nan 8.310 nan 0.000 0.474 151 K N 1.192 121.542 120.400 -0.084 0.000 2.426 151 K HA 0.524 4.841 4.320 -0.006 0.000 0.254 151 K C 0.075 176.674 176.600 -0.003 0.000 0.936 151 K CA -0.666 55.558 56.287 -0.105 0.000 0.801 151 K CB 0.989 33.400 32.500 -0.149 0.000 1.139 151 K HN 0.879 nan 8.250 nan 0.000 0.424 152 R N 3.055 123.579 120.500 0.041 0.000 3.758 152 R HA -0.247 4.089 4.340 -0.006 0.000 0.299 152 R C -0.762 175.564 176.300 0.043 0.000 1.182 152 R CA 1.322 57.462 56.100 0.066 0.000 0.809 152 R CB -1.379 28.970 30.300 0.082 0.000 1.249 152 R HN 1.147 nan 8.270 nan 0.000 0.497 153 D N -2.114 118.305 120.400 0.032 0.000 2.603 153 D HA -0.165 4.471 4.640 -0.006 0.000 0.180 153 D C -0.668 175.638 176.300 0.009 0.000 0.972 153 D CA 1.741 55.758 54.000 0.030 0.000 1.022 153 D CB -0.563 40.259 40.800 0.036 0.000 1.079 153 D HN 0.561 nan 8.370 nan 0.000 0.455 154 E N 1.690 121.893 120.200 0.004 0.000 2.289 154 E HA 0.260 4.606 4.350 -0.006 0.000 0.278 154 E C 0.512 177.101 176.600 -0.019 0.000 1.032 154 E CA 0.147 56.543 56.400 -0.006 0.000 0.854 154 E CB 0.916 30.616 29.700 0.001 0.000 1.046 154 E HN 0.248 nan 8.360 nan 0.000 0.409 155 T N 0.717 115.253 114.554 -0.029 0.000 2.907 155 T HA 0.448 4.794 4.350 -0.006 0.000 0.298 155 T C 0.610 175.294 174.700 -0.027 0.000 1.017 155 T CA -0.454 61.623 62.100 -0.037 0.000 1.118 155 T CB 0.452 69.285 68.868 -0.058 0.000 0.948 155 T HN 0.281 nan 8.240 nan 0.000 0.531 156 I N 2.161 122.719 120.570 -0.021 0.000 2.382 156 I HA 0.238 4.404 4.170 -0.006 0.000 0.286 156 I C 0.411 176.528 176.117 0.000 0.000 1.002 156 I CA -0.808 60.483 61.300 -0.016 0.000 1.135 156 I CB 1.573 39.554 38.000 -0.031 0.000 1.288 156 I HN 0.665 nan 8.210 nan 0.000 0.448 157 E N 7.185 127.383 120.200 -0.004 0.000 2.299 157 E HA 0.360 4.706 4.350 -0.006 0.000 0.272 157 E C -0.853 175.757 176.600 0.016 0.000 1.043 157 E CA -0.001 56.400 56.400 0.001 0.000 0.895 157 E CB 1.124 30.818 29.700 -0.009 0.000 1.011 157 E HN 0.434 nan 8.360 nan 0.000 0.432 158 L N 1.878 123.124 121.223 0.039 0.000 2.323 158 L HA 0.372 4.709 4.340 -0.006 0.000 0.265 158 L C 0.752 177.651 176.870 0.048 0.000 1.012 158 L CA -1.005 53.868 54.840 0.056 0.000 0.820 158 L CB 1.992 44.121 42.059 0.118 0.000 1.334 158 L HN 0.547 nan 8.230 nan 0.000 0.427 159 T N -4.061 110.516 114.554 0.039 0.000 2.788 159 T HA 0.062 4.409 4.350 -0.006 0.000 0.287 159 T C 0.985 175.717 174.700 0.053 0.000 1.007 159 T CA -0.014 62.106 62.100 0.033 0.000 1.005 159 T CB 0.910 69.792 68.868 0.023 0.000 1.012 159 T HN 0.709 nan 8.240 nan 0.000 0.530 160 H N 0.992 120.036 119.070 -0.043 0.000 2.290 160 H HA -0.054 4.499 4.556 -0.006 0.000 0.298 160 H C 2.389 177.702 175.328 -0.026 0.000 1.087 160 H CA 1.928 57.947 56.048 -0.048 0.000 1.291 160 H CB 0.011 29.697 29.762 -0.127 0.000 1.369 160 H HN 0.436 nan 8.280 nan 0.000 0.492 161 R N 0.643 121.055 120.500 -0.146 0.000 2.083 161 R HA -0.146 4.190 4.340 -0.006 0.000 0.237 161 R C 2.390 178.507 176.300 -0.305 0.000 1.137 161 R CA 1.867 57.755 56.100 -0.353 0.000 0.951 161 R CB -0.537 29.577 30.300 -0.310 0.000 0.851 161 R HN 0.624 nan 8.270 nan 0.000 0.434 162 E N -0.525 119.596 120.200 -0.132 0.000 2.058 162 E HA -0.213 4.134 4.350 -0.006 0.000 0.194 162 E C 1.794 178.350 176.600 -0.074 0.000 0.997 162 E CA 1.462 57.813 56.400 -0.081 0.000 0.801 162 E CB -0.299 29.390 29.700 -0.017 0.000 0.746 162 E HN 0.213 nan 8.360 nan 0.000 0.450 163 F N 2.106 121.977 119.950 -0.133 0.000 2.102 163 F HA -0.221 4.302 4.527 -0.007 0.000 0.298 163 F C 2.198 177.946 175.800 -0.085 0.000 1.105 163 F CA 1.400 59.350 58.000 -0.082 0.000 1.239 163 F CB 0.077 39.073 39.000 -0.007 0.000 0.991 163 F HN -0.093 nan 8.300 nan 0.000 0.474 164 E N 0.400 120.565 120.200 -0.058 0.000 2.086 164 E HA -0.275 4.071 4.350 -0.006 0.000 0.200 164 E C 2.185 178.671 176.600 -0.190 0.000 1.012 164 E CA 1.675 57.984 56.400 -0.152 0.000 0.812 164 E CB -1.041 28.437 29.700 -0.370 0.000 0.743 164 E HN 0.451 nan 8.360 nan 0.000 0.453 165 L N 0.790 121.871 121.223 -0.236 0.000 2.005 165 L HA -0.125 4.212 4.340 -0.006 0.000 0.207 165 L C 2.403 179.224 176.870 -0.081 0.000 1.072 165 L CA 1.330 56.088 54.840 -0.136 0.000 0.744 165 L CB -0.810 41.168 42.059 -0.135 0.000 0.895 165 L HN 0.126 nan 8.230 nan 0.000 0.433 166 L N -0.512 120.613 121.223 -0.164 0.000 2.012 166 L HA -0.291 4.045 4.340 -0.006 0.000 0.210 166 L C 2.632 179.387 176.870 -0.191 0.000 1.073 166 L CA 2.432 57.158 54.840 -0.190 0.000 0.748 166 L CB -1.144 40.756 42.059 -0.265 0.000 0.891 166 L HN 0.607 nan 8.230 nan 0.000 0.431 167 H N -2.470 116.320 119.070 -0.467 0.000 2.352 167 H HA -0.272 4.280 4.556 -0.007 0.000 0.299 167 H C 2.127 177.371 175.328 -0.140 0.000 1.097 167 H CA 1.763 57.554 56.048 -0.429 0.000 1.311 167 H CB -0.064 29.341 29.762 -0.595 0.000 1.377 167 H HN 0.522 nan 8.280 nan 0.000 0.504 168 Y N 1.120 121.284 120.300 -0.226 0.000 2.242 168 Y HA -0.146 4.401 4.550 -0.005 0.000 0.291 168 Y C 2.231 178.091 175.900 -0.066 0.000 1.137 168 Y CA 1.179 59.158 58.100 -0.202 0.000 1.181 168 Y CB -0.311 38.029 38.460 -0.199 0.000 0.989 168 Y HN 0.171 nan 8.280 nan 0.000 0.527 169 L N -0.758 120.401 121.223 -0.107 0.000 2.156 169 L HA -0.086 4.250 4.340 -0.006 0.000 0.208 169 L C 2.589 179.425 176.870 -0.057 0.000 1.095 169 L CA 0.913 55.692 54.840 -0.102 0.000 0.770 169 L CB -0.667 41.393 42.059 0.002 0.000 0.914 169 L HN 0.264 nan 8.230 nan 0.000 0.439 170 A N -0.227 122.564 122.820 -0.050 0.000 2.066 170 A HA -0.125 4.192 4.320 -0.006 0.000 0.218 170 A C 2.225 179.799 177.584 -0.015 0.000 1.157 170 A CA 1.025 53.049 52.037 -0.022 0.000 0.670 170 A CB -0.176 18.801 19.000 -0.037 0.000 0.804 170 A HN 0.297 nan 8.150 nan 0.000 0.453 171 K N -1.092 119.290 120.400 -0.030 0.000 2.167 171 K HA -0.037 4.280 4.320 -0.006 0.000 0.203 171 K C 0.197 176.712 176.600 -0.142 0.000 1.052 171 K CA 1.021 57.278 56.287 -0.050 0.000 0.956 171 K CB -0.042 32.444 32.500 -0.023 0.000 0.735 171 K HN 0.587 nan 8.250 nan 0.000 0.451 172 H N 0.136 119.068 119.070 -0.230 0.000 2.481 172 H HA 0.274 4.827 4.556 -0.005 0.000 0.273 172 H C -0.525 174.743 175.328 -0.099 0.000 1.145 172 H CA -0.600 55.339 56.048 -0.181 0.000 0.964 172 H CB -0.441 29.158 29.762 -0.272 0.000 1.722 172 H HN -0.020 nan 8.280 nan 0.000 0.573 173 I N 0.956 121.537 120.570 0.018 0.000 3.184 173 I HA -0.205 3.961 4.170 -0.006 0.000 0.333 173 I C 1.510 177.653 176.117 0.043 0.000 1.214 173 I CA 1.609 62.936 61.300 0.044 0.000 1.465 173 I CB 0.165 38.184 38.000 0.032 0.000 1.308 173 I HN 0.737 nan 8.210 nan 0.000 0.525 174 G N 4.081 112.931 108.800 0.083 0.000 2.184 174 G HA2 -0.312 3.644 3.960 -0.006 0.000 0.264 174 G HA3 -0.312 3.644 3.960 -0.006 0.000 0.264 174 G C 0.155 175.000 174.900 -0.092 0.000 0.975 174 G CA 0.304 45.404 45.100 0.000 0.000 0.642 174 G HN 0.740 nan 8.290 nan 0.000 0.536 175 Q N 0.509 120.311 119.800 0.004 0.000 2.290 175 Q HA 0.578 4.914 4.340 -0.006 0.000 0.259 175 Q C 0.120 176.155 176.000 0.058 0.000 0.941 175 Q CA -0.759 55.039 55.803 -0.009 0.000 0.912 175 Q CB 1.582 30.344 28.738 0.040 0.000 1.244 175 Q HN 0.203 nan 8.270 nan 0.000 0.441 176 V N 5.713 125.632 119.914 0.008 0.000 2.555 176 V HA 0.259 4.375 4.120 -0.006 0.000 0.286 176 V C 0.149 176.307 176.094 0.107 0.000 1.044 176 V CA 0.351 62.730 62.300 0.132 0.000 1.026 176 V CB 0.770 32.640 31.823 0.078 0.000 0.981 176 V HN 0.878 nan 8.190 nan 0.000 0.480 177 M N 3.876 123.577 119.600 0.168 0.000 2.326 177 M HA 0.353 4.829 4.480 -0.006 0.000 0.292 177 M C 0.020 176.429 176.300 0.182 0.000 1.081 177 M CA -0.482 54.915 55.300 0.162 0.000 0.919 177 M CB 2.567 35.315 32.600 0.246 0.000 1.634 177 M HN 0.782 nan 8.290 nan 0.000 0.451 178 T N -0.768 113.874 114.554 0.147 0.000 2.900 178 T HA 0.249 4.595 4.350 -0.006 0.000 0.307 178 T C 0.955 175.749 174.700 0.157 0.000 1.065 178 T CA -0.209 61.960 62.100 0.116 0.000 1.105 178 T CB 0.974 69.897 68.868 0.091 0.000 0.979 178 T HN 0.767 nan 8.240 nan 0.000 0.544 179 R N 1.136 121.696 120.500 0.101 0.000 2.105 179 R HA -0.111 4.226 4.340 -0.006 0.000 0.239 179 R C 2.398 178.734 176.300 0.060 0.000 1.135 179 R CA 1.836 57.998 56.100 0.103 0.000 0.967 179 R CB -0.324 30.011 30.300 0.058 0.000 0.861 179 R HN 0.741 nan 8.270 nan 0.000 0.442 180 E N -0.568 119.672 120.200 0.068 0.000 2.077 180 E HA -0.214 4.132 4.350 -0.006 0.000 0.193 180 E C 1.799 178.452 176.600 0.089 0.000 0.989 180 E CA 1.497 57.936 56.400 0.065 0.000 0.800 180 E CB -0.251 29.497 29.700 0.080 0.000 0.746 180 E HN 0.440 nan 8.360 nan 0.000 0.452 181 H N 0.213 119.314 119.070 0.051 0.000 2.299 181 H HA 0.042 4.594 4.556 -0.006 0.000 0.302 181 H C 1.815 177.160 175.328 0.028 0.000 1.078 181 H CA 1.434 57.517 56.048 0.057 0.000 1.323 181 H CB -0.257 29.555 29.762 0.084 0.000 1.381 181 H HN 0.070 nan 8.280 nan 0.000 0.498 182 L N -0.362 120.872 121.223 0.017 0.000 2.127 182 L HA -0.168 4.169 4.340 -0.006 0.000 0.211 182 L C 2.406 179.279 176.870 0.006 0.000 1.089 182 L CA 0.807 55.642 54.840 -0.008 0.000 0.757 182 L CB -0.445 41.738 42.059 0.207 0.000 0.899 182 L HN 0.303 nan 8.230 nan 0.000 0.434 183 L N 0.278 121.485 121.223 -0.026 0.000 1.955 183 L HA -0.273 4.063 4.340 -0.006 0.000 0.213 183 L C 2.836 179.668 176.870 -0.063 0.000 1.072 183 L CA 2.164 56.956 54.840 -0.080 0.000 0.755 183 L CB -0.719 41.239 42.059 -0.169 0.000 0.888 183 L HN 0.424 nan 8.230 nan 0.000 0.432 184 Q N -2.503 117.191 119.800 -0.176 0.000 2.124 184 Q HA -0.175 4.161 4.340 -0.006 0.000 0.202 184 Q C 1.774 177.409 176.000 -0.608 0.000 0.977 184 Q CA 2.054 57.660 55.803 -0.329 0.000 0.850 184 Q CB -0.865 27.753 28.738 -0.200 0.000 0.901 184 Q HN 0.451 nan 8.270 nan 0.000 0.429 185 T N 0.850 115.057 114.554 -0.579 0.000 2.701 185 T HA -0.053 4.293 4.350 -0.006 0.000 0.263 185 T C 1.929 176.272 174.700 -0.595 0.000 1.040 185 T CA 1.502 63.174 62.100 -0.714 0.000 1.147 185 T CB -0.056 68.209 68.868 -1.006 0.000 0.865 185 T HN 0.137 nan 8.240 nan 0.000 0.426 186 V N -0.762 118.896 119.914 -0.427 0.000 2.992 186 V HA 0.088 4.204 4.120 -0.006 0.000 0.250 186 V C 1.778 177.607 176.094 -0.441 0.000 1.090 186 V CA 0.635 62.674 62.300 -0.436 0.000 1.101 186 V CB -0.253 31.292 31.823 -0.464 0.000 0.743 186 V HN 0.609 nan 8.190 nan 0.000 0.468 187 W N 0.264 121.320 121.300 -0.407 0.000 2.996 187 W HA 0.496 5.153 4.660 -0.006 0.000 0.270 187 W C 0.986 177.300 176.519 -0.342 0.000 1.280 187 W CA 0.923 57.999 57.345 -0.449 0.000 1.549 187 W CB 0.593 29.593 29.460 -0.766 0.000 1.079 187 W HN 0.383 nan 8.180 nan 0.000 0.629 188 G N -0.507 108.177 108.800 -0.193 0.000 2.674 188 G HA2 -0.239 3.717 3.960 -0.006 0.000 0.686 188 G HA3 -0.239 3.717 3.960 -0.006 0.000 0.686 188 G C -0.513 174.213 174.900 -0.290 0.000 1.195 188 G CA -0.723 44.220 45.100 -0.262 0.000 0.776 188 G HN 0.045 nan 8.290 nan 0.000 0.654 189 Y N 0.198 120.451 120.300 -0.079 0.000 2.403 189 Y HA 0.010 4.556 4.550 -0.006 0.000 0.291 189 Y C 2.386 178.132 175.900 -0.258 0.000 1.143 189 Y CA 1.606 59.627 58.100 -0.132 0.000 1.257 189 Y CB 0.125 38.559 38.460 -0.043 0.000 0.984 189 Y HN 0.526 nan 8.280 nan 0.000 0.550 190 D N -1.807 118.573 120.400 -0.034 0.000 2.349 190 D HA -0.084 4.553 4.640 -0.006 0.000 0.215 190 D C -0.302 175.880 176.300 -0.195 0.000 1.016 190 D CA 0.346 54.330 54.000 -0.026 0.000 0.870 190 D CB -0.306 40.559 40.800 0.108 0.000 0.917 190 D HN 0.267 nan 8.370 nan 0.000 0.524 191 Y N 0.502 120.548 120.300 -0.422 0.000 2.425 191 Y HA 0.219 4.766 4.550 -0.006 0.000 0.347 191 Y C -0.314 175.266 175.900 -0.533 0.000 0.976 191 Y CA -0.513 57.403 58.100 -0.306 0.000 1.190 191 Y CB -0.108 38.290 38.460 -0.102 0.000 1.136 191 Y HN -0.246 nan 8.280 nan 0.000 0.517 192 F N 4.050 123.805 119.950 -0.324 0.000 2.772 192 F HA 0.372 4.896 4.527 -0.006 0.000 0.302 192 F C 1.290 176.883 175.800 -0.344 0.000 1.136 192 F CA -0.390 57.478 58.000 -0.220 0.000 1.322 192 F CB 0.007 38.938 39.000 -0.116 0.000 0.967 192 F HN 0.650 nan 8.300 nan 0.000 0.513 193 G N -0.155 108.262 108.800 -0.638 0.000 2.683 193 G HA2 0.034 3.991 3.960 -0.006 0.000 0.260 193 G HA3 0.034 3.991 3.960 -0.006 0.000 0.260 193 G C -0.788 174.070 174.900 -0.070 0.000 1.238 193 G CA -0.386 44.493 45.100 -0.368 0.000 0.934 193 G HN 0.244 nan 8.290 nan 0.000 0.534 194 D N -1.623 118.755 120.400 -0.037 0.000 2.443 194 D HA 0.079 4.715 4.640 -0.006 0.000 0.239 194 D C 1.764 178.033 176.300 -0.052 0.000 1.136 194 D CA 0.218 54.203 54.000 -0.025 0.000 0.879 194 D CB 1.279 42.068 40.800 -0.018 0.000 1.195 194 D HN 0.224 nan 8.370 nan 0.000 0.443 195 V N 1.955 121.840 119.914 -0.050 0.000 2.913 195 V HA -0.121 3.995 4.120 -0.006 0.000 0.260 195 V C 1.947 177.989 176.094 -0.086 0.000 1.098 195 V CA 1.130 63.380 62.300 -0.084 0.000 1.121 195 V CB -0.779 31.023 31.823 -0.036 0.000 0.714 195 V HN 0.510 nan 8.190 nan 0.000 0.487 196 R N 0.628 121.098 120.500 -0.050 0.000 2.285 196 R HA -0.036 4.300 4.340 -0.006 0.000 0.213 196 R C 2.219 178.494 176.300 -0.041 0.000 1.068 196 R CA 1.402 57.490 56.100 -0.020 0.000 1.004 196 R CB -0.692 29.608 30.300 0.000 0.000 0.873 196 R HN 0.619 nan 8.270 nan 0.000 0.467 197 T N 0.402 114.882 114.554 -0.123 0.000 2.833 197 T HA -0.093 4.254 4.350 -0.006 0.000 0.269 197 T C 1.956 176.558 174.700 -0.163 0.000 1.054 197 T CA 1.165 63.169 62.100 -0.160 0.000 1.135 197 T CB -0.075 68.584 68.868 -0.348 0.000 0.869 197 T HN 0.027 nan 8.240 nan 0.000 0.466 198 V N 2.075 121.831 119.914 -0.264 0.000 2.427 198 V HA -0.138 3.978 4.120 -0.006 0.000 0.248 198 V C 2.336 178.466 176.094 0.061 0.000 1.051 198 V CA 1.514 63.771 62.300 -0.072 0.000 1.048 198 V CB -0.515 31.283 31.823 -0.041 0.000 0.666 198 V HN 0.428 nan 8.190 nan 0.000 0.456 199 D N 0.301 120.755 120.400 0.090 0.000 2.097 199 D HA -0.121 4.515 4.640 -0.006 0.000 0.197 199 D C 2.242 178.571 176.300 0.048 0.000 0.984 199 D CA 1.281 55.361 54.000 0.132 0.000 0.826 199 D CB -0.308 40.578 40.800 0.143 0.000 0.973 199 D HN 0.323 nan 8.370 nan 0.000 0.460 200 V N 1.316 121.256 119.914 0.043 0.000 2.332 200 V HA -0.230 3.886 4.120 -0.006 0.000 0.248 200 V C 2.481 178.603 176.094 0.047 0.000 1.055 200 V CA 1.976 64.303 62.300 0.044 0.000 1.038 200 V CB -0.789 31.065 31.823 0.052 0.000 0.651 200 V HN 0.235 nan 8.190 nan 0.000 0.450 201 T N -0.557 114.046 114.554 0.082 0.000 2.904 201 T HA -0.102 4.244 4.350 -0.006 0.000 0.267 201 T C 1.901 176.596 174.700 -0.009 0.000 1.059 201 T CA 1.292 63.447 62.100 0.093 0.000 1.137 201 T CB -0.070 68.953 68.868 0.259 0.000 0.879 201 T HN 0.289 nan 8.240 nan 0.000 0.467 202 V N 1.416 121.273 119.914 -0.095 0.000 2.548 202 V HA -0.084 4.032 4.120 -0.006 0.000 0.249 202 V C 2.632 178.639 176.094 -0.146 0.000 1.055 202 V CA 1.393 63.545 62.300 -0.246 0.000 1.065 202 V CB -0.554 30.869 31.823 -0.665 0.000 0.681 202 V HN 0.358 nan 8.190 nan 0.000 0.462 203 R N -0.059 120.398 120.500 -0.072 0.000 2.066 203 R HA -0.139 4.197 4.340 -0.006 0.000 0.232 203 R C 2.561 178.852 176.300 -0.015 0.000 1.131 203 R CA 1.281 57.366 56.100 -0.025 0.000 0.955 203 R CB -0.132 30.172 30.300 0.007 0.000 0.851 203 R HN 0.278 nan 8.270 nan 0.000 0.432 204 R N 0.719 121.214 120.500 -0.008 0.000 2.096 204 R HA -0.090 4.246 4.340 -0.006 0.000 0.235 204 R C 2.330 178.624 176.300 -0.011 0.000 1.127 204 R CA 1.004 57.104 56.100 0.000 0.000 0.968 204 R CB -0.836 29.472 30.300 0.013 0.000 0.861 204 R HN 0.349 nan 8.270 nan 0.000 0.440 205 L N 0.171 121.376 121.223 -0.031 0.000 2.046 205 L HA -0.158 4.179 4.340 -0.006 0.000 0.208 205 L C 2.709 179.563 176.870 -0.027 0.000 1.077 205 L CA 1.376 56.191 54.840 -0.043 0.000 0.747 205 L CB -0.283 41.732 42.059 -0.073 0.000 0.896 205 L HN 0.156 nan 8.230 nan 0.000 0.432 206 R N -0.092 120.394 120.500 -0.023 0.000 2.073 206 R HA -0.172 4.164 4.340 -0.006 0.000 0.234 206 R C 2.182 178.497 176.300 0.025 0.000 1.134 206 R CA 1.627 57.731 56.100 0.008 0.000 0.952 206 R CB -0.262 30.035 30.300 -0.004 0.000 0.850 206 R HN 0.446 nan 8.270 nan 0.000 0.433 207 E N 0.504 120.713 120.200 0.015 0.000 2.085 207 E HA -0.203 4.144 4.350 -0.006 0.000 0.194 207 E C 1.869 178.482 176.600 0.022 0.000 0.994 207 E CA 1.215 57.627 56.400 0.022 0.000 0.801 207 E CB 0.010 29.720 29.700 0.017 0.000 0.743 207 E HN 0.299 nan 8.360 nan 0.000 0.453 208 K N -0.008 120.398 120.400 0.011 0.000 2.228 208 K HA 0.021 4.338 4.320 -0.006 0.000 0.202 208 K C 1.900 178.500 176.600 -0.000 0.000 1.051 208 K CA 0.759 57.048 56.287 0.004 0.000 0.960 208 K CB 0.295 32.791 32.500 -0.006 0.000 0.743 208 K HN 0.146 nan 8.250 nan 0.000 0.458 209 I N -0.038 120.534 120.570 0.004 0.000 3.565 209 I HA -0.004 4.163 4.170 -0.006 0.000 0.287 209 I C 0.283 176.476 176.117 0.126 0.000 1.193 209 I CA -0.067 61.229 61.300 -0.007 0.000 1.402 209 I CB 0.405 38.346 38.000 -0.098 0.000 1.284 209 I HN -0.040 nan 8.210 nan 0.000 0.454 210 E N 2.197 122.500 120.200 0.170 0.000 2.392 210 E HA -0.022 4.324 4.350 -0.006 0.000 0.264 210 E C 0.082 176.783 176.600 0.167 0.000 1.024 210 E CA 0.199 56.741 56.400 0.238 0.000 0.903 210 E CB 0.809 30.598 29.700 0.148 0.000 0.963 210 E HN 0.157 nan 8.360 nan 0.000 0.432 211 D N 1.395 121.896 120.400 0.168 0.000 2.097 211 D HA -0.117 4.519 4.640 -0.006 0.000 0.197 211 D C 0.403 176.747 176.300 0.073 0.000 0.984 211 D CA 1.240 55.304 54.000 0.107 0.000 0.826 211 D CB 0.241 41.093 40.800 0.086 0.000 0.973 211 D HN 0.408 nan 8.370 nan 0.000 0.460 212 N N -0.086 118.654 118.700 0.065 0.000 2.540 212 N HA 0.138 4.874 4.740 -0.006 0.000 0.275 212 N C -2.330 173.215 175.510 0.059 0.000 1.053 212 N CA -1.598 51.485 53.050 0.056 0.000 0.876 212 N CB 2.386 40.905 38.487 0.052 0.000 1.284 212 N HN -0.316 nan 8.380 nan 0.000 0.518 213 P HA -0.061 nan 4.420 nan 0.000 0.220 213 P C 0.970 178.294 177.300 0.040 0.000 1.148 213 P CA 0.879 64.004 63.100 0.042 0.000 0.803 213 P CB 0.355 32.077 31.700 0.036 0.000 0.782 214 S N -1.924 113.810 115.700 0.057 0.000 2.402 214 S HA -0.188 4.278 4.470 -0.006 0.000 0.233 214 S C 0.944 175.615 174.600 0.119 0.000 1.030 214 S CA 1.404 59.648 58.200 0.073 0.000 1.003 214 S CB -0.770 62.471 63.200 0.069 0.000 0.813 214 S HN 0.343 nan 8.310 nan 0.000 0.477 215 H N 0.608 119.679 119.070 0.001 0.000 2.488 215 H HA 0.387 4.939 4.556 -0.007 0.000 0.237 215 H C -3.042 172.272 175.328 -0.023 0.000 1.395 215 H CA -2.136 53.905 56.048 -0.011 0.000 1.491 215 H CB 0.275 30.027 29.762 -0.018 0.000 1.567 215 H HN 0.002 nan 8.280 nan 0.000 0.508 216 P HA -0.047 nan 4.420 nan 0.000 0.266 216 P C 0.316 177.486 177.300 -0.216 0.000 1.186 216 P CA 0.455 63.474 63.100 -0.135 0.000 0.767 216 P CB 0.885 32.515 31.700 -0.117 0.000 0.820 217 N N 0.924 119.508 118.700 -0.193 0.000 2.407 217 N HA 0.029 4.766 4.740 -0.006 0.000 0.182 217 N C 0.613 175.864 175.510 -0.431 0.000 1.079 217 N CA 0.518 53.335 53.050 -0.388 0.000 0.882 217 N CB 0.198 38.291 38.487 -0.658 0.000 1.106 217 N HN 0.414 nan 8.380 nan 0.000 0.461 218 W N 0.349 121.617 121.300 -0.053 0.000 3.103 218 W HA 0.450 5.105 4.660 -0.009 0.000 0.258 218 W C 0.028 176.495 176.519 -0.086 0.000 1.001 218 W CA -0.114 57.204 57.345 -0.046 0.000 1.940 218 W CB -0.332 29.103 29.460 -0.041 0.000 1.116 218 W HN -0.155 nan 8.180 nan 0.000 0.600 219 I N 2.445 123.099 120.570 0.140 0.000 2.294 219 I HA 0.102 4.269 4.170 -0.006 0.000 0.295 219 I C -0.276 175.756 176.117 -0.142 0.000 1.098 219 I CA -0.104 61.180 61.300 -0.027 0.000 1.277 219 I CB 0.122 38.090 38.000 -0.052 0.000 1.434 219 I HN -0.470 nan 8.210 nan 0.000 0.498 220 V N 4.510 124.217 119.914 -0.345 0.000 2.630 220 V HA 0.363 4.479 4.120 -0.006 0.000 0.305 220 V C 0.425 176.274 176.094 -0.408 0.000 1.046 220 V CA -0.597 61.412 62.300 -0.485 0.000 0.934 220 V CB 1.891 33.252 31.823 -0.769 0.000 1.003 220 V HN 0.601 nan 8.190 nan 0.000 0.451 221 T N 3.395 117.847 114.554 -0.169 0.000 2.744 221 T HA 0.335 4.681 4.350 -0.006 0.000 0.291 221 T C 0.097 174.765 174.700 -0.054 0.000 0.957 221 T CA -0.280 61.788 62.100 -0.055 0.000 1.002 221 T CB 0.399 69.272 68.868 0.009 0.000 0.919 221 T HN 0.566 nan 8.240 nan 0.000 0.468 222 R N 3.853 124.355 120.500 0.003 0.000 2.565 222 R HA 0.198 4.534 4.340 -0.006 0.000 0.286 222 R C 0.069 176.365 176.300 -0.005 0.000 1.256 222 R CA -0.575 55.596 56.100 0.118 0.000 1.238 222 R CB -0.332 30.105 30.300 0.228 0.000 1.153 222 R HN 0.517 nan 8.270 nan 0.000 0.553 223 R N 2.169 122.662 120.500 -0.012 0.000 2.474 223 R HA -0.034 4.302 4.340 -0.006 0.000 0.290 223 R C 0.927 177.205 176.300 -0.035 0.000 0.918 223 R CA 1.419 57.499 56.100 -0.034 0.000 1.130 223 R CB 0.006 30.302 30.300 -0.007 0.000 0.881 223 R HN 0.958 nan 8.270 nan 0.000 0.416 224 G N 1.180 109.945 108.800 -0.058 0.000 2.184 224 G HA2 -0.314 3.642 3.960 -0.006 0.000 0.264 224 G HA3 -0.314 3.642 3.960 -0.006 0.000 0.264 224 G C 0.558 175.430 174.900 -0.046 0.000 0.975 224 G CA 0.432 45.505 45.100 -0.045 0.000 0.642 224 G HN 0.461 nan 8.290 nan 0.000 0.536 225 V N -1.032 118.847 119.914 -0.058 0.000 3.001 225 V HA 0.744 4.860 4.120 -0.006 0.000 0.228 225 V C 1.744 177.794 176.094 -0.073 0.000 1.204 225 V CA 1.889 64.165 62.300 -0.039 0.000 1.247 225 V CB 0.235 32.056 31.823 -0.003 0.000 1.093 225 V HN 1.556 nan 8.190 nan 0.000 0.504 226 G N -1.695 107.028 108.800 -0.129 0.000 2.586 226 G HA2 0.370 4.327 3.960 -0.006 0.000 0.105 226 G HA3 0.370 4.327 3.960 -0.006 0.000 0.105 226 G C -2.042 172.646 174.900 -0.355 0.000 1.129 226 G CA -0.290 44.672 45.100 -0.231 0.000 1.127 226 G HN 0.059 nan 8.290 nan 0.000 0.532 227 Y N -0.663 119.696 120.300 0.099 0.000 2.638 227 Y HA 0.784 5.330 4.550 -0.007 0.000 0.339 227 Y C -0.524 175.470 175.900 0.156 0.000 1.084 227 Y CA -0.897 57.230 58.100 0.044 0.000 1.068 227 Y CB 2.356 40.825 38.460 0.015 0.000 1.294 227 Y HN 0.893 nan 8.280 nan 0.000 0.480 228 Y N -0.680 119.753 120.300 0.221 0.000 2.620 228 Y HA 0.600 5.146 4.550 -0.006 0.000 0.331 228 Y C -2.391 173.568 175.900 0.098 0.000 1.173 228 Y CA -1.593 56.578 58.100 0.119 0.000 1.076 228 Y CB 0.557 39.063 38.460 0.077 0.000 1.336 228 Y HN 0.529 nan 8.280 nan 0.000 0.459 229 L N 4.103 125.490 121.223 0.274 0.000 2.265 229 L HA 0.521 4.857 4.340 -0.006 0.000 0.288 229 L C 0.327 177.387 176.870 0.317 0.000 1.058 229 L CA -0.461 54.502 54.840 0.205 0.000 0.809 229 L CB 0.793 42.932 42.059 0.133 0.000 1.179 229 L HN 0.835 nan 8.230 nan 0.000 0.429 230 R N 3.974 124.644 120.500 0.284 0.000 2.449 230 R HA 0.049 4.385 4.340 -0.006 0.000 0.296 230 R C -0.089 176.319 176.300 0.180 0.000 1.047 230 R CA -0.137 56.127 56.100 0.274 0.000 1.018 230 R CB 0.226 30.619 30.300 0.155 0.000 0.962 230 R HN 0.731 nan 8.270 nan 0.000 0.428 231 N N 5.820 124.600 118.700 0.133 0.000 2.402 231 N HA 0.098 4.835 4.740 -0.006 0.000 0.252 231 N C -2.250 173.293 175.510 0.055 0.000 1.118 231 N CA -1.565 51.535 53.050 0.082 0.000 0.945 231 N CB 1.229 39.742 38.487 0.043 0.000 1.147 231 N HN 0.387 nan 8.380 nan 0.000 0.495 232 P HA -0.002 nan 4.420 nan 0.000 0.232 232 P C -0.415 176.893 177.300 0.014 0.000 1.606 232 P CA 0.531 63.641 63.100 0.017 0.000 1.105 232 P CB -0.300 31.418 31.700 0.031 0.000 1.919 233 E N 0.000 120.207 120.200 0.011 0.000 2.725 233 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 233 E CA 0.000 56.404 56.400 0.006 0.000 0.976 233 E CB 0.000 29.701 29.700 0.001 0.000 0.812 233 E HN 0.000 nan 8.360 nan 0.000 0.440