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 3qd6_1_F DATA FIRST_RESID 119 DATA SEQUENCE NPQIAAHVIS EASSKTTSVL QWAEKGYYTM SNNLVTLENG KQLTVKRQGL DATA SEQUENCE YYIYAQVTFc SXXXXXXXXP FIASLCLKSP GRFERILLRA ANTHSSAKPc DATA SEQUENCE GQQSIHLGGV FELQPGASVF VNVTDPSQVS HGTGFTSFGL LKL 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 119 N HA 0.000 nan 4.740 nan 0.000 0.220 119 N C 0.000 175.516 175.510 0.010 0.000 1.280 119 N CA 0.000 53.054 53.050 0.007 0.000 0.885 119 N CB 0.000 38.491 38.487 0.007 0.000 1.341 120 P HA -0.100 nan 4.420 nan 0.000 0.220 120 P C -0.353 176.952 177.300 0.008 0.000 1.152 120 P CA 0.924 64.028 63.100 0.006 0.000 0.812 120 P CB 0.240 31.940 31.700 0.001 0.000 0.792 121 Q N 0.853 120.659 119.800 0.010 0.000 2.267 121 Q HA 0.437 4.776 4.340 -0.003 0.000 0.255 121 Q C -0.777 175.244 176.000 0.035 0.000 0.923 121 Q CA -0.771 55.041 55.803 0.015 0.000 0.925 121 Q CB 0.833 29.578 28.738 0.011 0.000 1.195 121 Q HN -0.012 nan 8.270 nan 0.000 0.417 122 I N 2.416 123.019 120.570 0.055 0.000 2.304 122 I HA 0.558 4.726 4.170 -0.003 0.000 0.291 122 I C -0.255 175.940 176.117 0.129 0.000 1.018 122 I CA -0.078 61.284 61.300 0.102 0.000 1.260 122 I CB 1.203 39.306 38.000 0.172 0.000 1.390 122 I HN 0.807 nan 8.210 nan 0.000 0.475 123 A N 4.715 127.594 122.820 0.097 0.000 2.594 123 A HA 1.027 5.345 4.320 -0.003 0.000 0.291 123 A C -1.376 176.246 177.584 0.064 0.000 1.105 123 A CA -0.495 51.605 52.037 0.104 0.000 0.694 123 A CB 1.894 20.949 19.000 0.092 0.000 1.291 123 A HN 0.968 nan 8.150 nan 0.000 0.410 124 A N 0.491 123.348 122.820 0.062 0.000 2.532 124 A HA 0.651 4.969 4.320 -0.003 0.000 0.296 124 A C -1.572 176.037 177.584 0.041 0.000 1.058 124 A CA -0.261 51.783 52.037 0.010 0.000 0.729 124 A CB 0.968 19.913 19.000 -0.092 0.000 1.285 124 A HN 1.866 nan 8.150 nan 0.000 0.396 125 H N 1.003 120.063 119.070 -0.015 0.000 2.924 125 H HA 0.676 5.231 4.556 -0.002 0.000 0.333 125 H C -1.459 173.918 175.328 0.081 0.000 0.979 125 H CA -0.326 55.742 56.048 0.033 0.000 1.326 125 H CB 1.473 31.341 29.762 0.177 0.000 1.600 125 H HN 0.541 nan 8.280 nan 0.000 0.520 126 V N 5.585 125.283 119.914 -0.360 0.000 2.815 126 V HA 0.390 4.508 4.120 -0.003 0.000 0.314 126 V C -0.117 175.918 176.094 -0.099 0.000 1.064 126 V CA -0.987 61.233 62.300 -0.134 0.000 0.952 126 V CB 1.870 33.667 31.823 -0.043 0.000 1.020 126 V HN 0.634 nan 8.190 nan 0.000 0.439 127 I N 2.217 122.876 120.570 0.149 0.000 2.488 127 I HA 0.357 4.525 4.170 -0.003 0.000 0.299 127 I C 0.805 177.228 176.117 0.510 0.000 0.984 127 I CA 0.035 61.500 61.300 0.275 0.000 1.250 127 I CB 1.645 39.769 38.000 0.206 0.000 1.389 127 I HN 0.873 nan 8.210 nan 0.000 0.488 128 S N 4.809 120.845 115.700 0.559 0.000 2.593 128 S HA 0.378 4.847 4.470 -0.003 0.000 0.269 128 S C -0.335 174.329 174.600 0.106 0.000 1.334 128 S CA -0.325 58.049 58.200 0.289 0.000 1.015 128 S CB 1.485 64.840 63.200 0.258 0.000 0.912 128 S HN 0.710 nan 8.310 nan 0.000 0.541 129 E N 0.670 120.763 120.200 -0.179 0.000 2.356 129 E HA 0.530 4.878 4.350 -0.003 0.000 0.275 129 E C -0.634 175.544 176.600 -0.703 0.000 0.904 129 E CA -1.111 55.102 56.400 -0.312 0.000 0.757 129 E CB 1.718 31.325 29.700 -0.155 0.000 1.232 129 E HN 1.012 nan 8.360 nan 0.000 0.442 130 A N 3.229 125.659 122.820 -0.649 0.000 2.577 130 A HA -0.009 4.309 4.320 -0.003 0.000 0.289 130 A C 0.821 178.181 177.584 -0.372 0.000 1.337 130 A CA 1.079 52.785 52.037 -0.551 0.000 1.022 130 A CB -1.249 17.613 19.000 -0.229 0.000 0.960 130 A HN 0.663 nan 8.150 nan 0.000 0.570 131 S N 2.367 117.837 115.700 -0.383 0.000 2.118 131 S HA 0.671 5.140 4.470 -0.003 0.000 0.175 131 S C 0.590 175.136 174.600 -0.090 0.000 1.365 131 S CA 0.396 58.487 58.200 -0.182 0.000 1.837 131 S CB 0.129 63.259 63.200 -0.117 0.000 0.537 131 S HN 1.206 nan 8.310 nan 0.000 0.374 132 S N -1.695 113.977 115.700 -0.047 0.000 2.688 132 S HA 0.387 4.855 4.470 -0.003 0.000 0.269 132 S C -0.168 174.421 174.600 -0.018 0.000 1.060 132 S CA -0.757 57.426 58.200 -0.028 0.000 0.844 132 S CB 1.369 64.545 63.200 -0.039 0.000 1.095 132 S HN 0.535 nan 8.310 nan 0.000 0.466 133 K N 1.134 121.526 120.400 -0.013 0.000 2.356 133 K HA 0.063 4.381 4.320 -0.003 0.000 0.195 133 K C 1.521 178.108 176.600 -0.022 0.000 1.037 133 K CA 1.136 57.415 56.287 -0.013 0.000 1.014 133 K CB -0.583 31.912 32.500 -0.008 0.000 0.815 133 K HN 0.792 nan 8.250 nan 0.000 0.507 134 T N -0.039 114.501 114.554 -0.024 0.000 2.751 134 T HA -0.152 4.196 4.350 -0.003 0.000 0.268 134 T C 1.323 176.005 174.700 -0.029 0.000 1.045 134 T CA 1.599 63.683 62.100 -0.026 0.000 1.142 134 T CB -0.221 68.630 68.868 -0.028 0.000 0.851 134 T HN 0.177 nan 8.240 nan 0.000 0.474 135 T N -0.465 114.069 114.554 -0.033 0.000 2.900 135 T HA 0.424 4.772 4.350 -0.003 0.000 0.295 135 T C 0.620 175.299 174.700 -0.034 0.000 1.044 135 T CA -0.732 61.347 62.100 -0.034 0.000 0.995 135 T CB 1.889 70.732 68.868 -0.041 0.000 1.072 135 T HN -0.035 nan 8.240 nan 0.000 0.473 136 S N 1.774 117.456 115.700 -0.030 0.000 2.558 136 S HA 0.174 4.643 4.470 -0.003 0.000 0.217 136 S C 0.621 175.207 174.600 -0.022 0.000 0.975 136 S CA -0.150 58.027 58.200 -0.038 0.000 0.912 136 S CB 0.110 63.282 63.200 -0.047 0.000 0.776 136 S HN 0.595 nan 8.310 nan 0.000 0.526 137 V N 2.849 122.765 119.914 0.003 0.000 2.607 137 V HA 0.280 4.398 4.120 -0.003 0.000 0.289 137 V C 0.189 176.263 176.094 -0.033 0.000 1.053 137 V CA -0.606 61.722 62.300 0.048 0.000 0.996 137 V CB 1.103 32.978 31.823 0.085 0.000 0.995 137 V HN 0.300 nan 8.190 nan 0.000 0.476 138 L N 3.866 125.051 121.223 -0.065 0.000 2.395 138 L HA 0.349 4.688 4.340 -0.003 0.000 0.269 138 L C 0.283 176.820 176.870 -0.555 0.000 1.133 138 L CA -0.404 54.236 54.840 -0.333 0.000 0.812 138 L CB 0.527 42.279 42.059 -0.512 0.000 1.125 138 L HN 0.567 nan 8.230 nan 0.000 0.452 139 Q N 1.383 120.799 119.800 -0.641 0.000 2.235 139 Q HA 0.355 4.694 4.340 -0.003 0.000 0.250 139 Q C -1.394 174.158 176.000 -0.748 0.000 0.909 139 Q CA -0.113 55.392 55.803 -0.497 0.000 0.910 139 Q CB 1.924 30.491 28.738 -0.285 0.000 1.223 139 Q HN 0.442 nan 8.270 nan 0.000 0.432 140 W N 0.067 121.399 121.300 0.054 0.000 3.032 140 W HA 0.707 5.366 4.660 -0.002 0.000 0.335 140 W C -0.727 175.808 176.519 0.026 0.000 1.154 140 W CA -0.854 56.533 57.345 0.071 0.000 1.204 140 W CB 1.681 31.231 29.460 0.150 0.000 1.416 140 W HN 0.622 nan 8.180 nan 0.000 0.521 141 A N 0.816 123.779 122.820 0.237 0.000 2.414 141 A HA 0.550 4.869 4.320 -0.003 0.000 0.306 141 A C -0.374 177.224 177.584 0.023 0.000 1.054 141 A CA -0.801 51.287 52.037 0.084 0.000 0.724 141 A CB 1.288 20.296 19.000 0.014 0.000 1.267 141 A HN 0.759 nan 8.150 nan 0.000 0.418 142 E N 1.300 121.440 120.200 -0.100 0.000 2.528 142 E HA -0.006 4.342 4.350 -0.003 0.000 0.237 142 E C 0.496 176.609 176.600 -0.812 0.000 1.408 142 E CA 0.157 56.325 56.400 -0.387 0.000 1.571 142 E CB -0.274 29.202 29.700 -0.373 0.000 1.395 142 E HN 0.599 nan 8.360 nan 0.000 0.438 143 K N -1.258 118.935 120.400 -0.344 0.000 2.502 143 K HA 0.655 4.974 4.320 -0.003 0.000 0.252 143 K C 0.926 177.502 176.600 -0.041 0.000 1.043 143 K CA -0.448 55.690 56.287 -0.248 0.000 0.999 143 K CB 0.620 33.062 32.500 -0.098 0.000 1.343 143 K HN 0.014 nan 8.250 nan 0.000 0.513 144 G N 0.145 108.972 108.800 0.044 0.000 2.578 144 G HA2 -0.368 3.591 3.960 -0.003 0.000 0.284 144 G HA3 -0.368 3.591 3.960 -0.003 0.000 0.284 144 G C -0.625 174.435 174.900 0.267 0.000 1.283 144 G CA 0.604 45.798 45.100 0.157 0.000 0.944 144 G HN 0.694 nan 8.290 nan 0.000 0.558 145 Y N 2.244 122.685 120.300 0.235 0.000 2.851 145 Y HA 0.462 5.010 4.550 -0.003 0.000 0.369 145 Y C 1.145 177.245 175.900 0.334 0.000 1.226 145 Y CA -0.344 57.904 58.100 0.247 0.000 1.949 145 Y CB -1.247 37.319 38.460 0.176 0.000 2.059 145 Y HN 0.611 nan 8.280 nan 0.000 0.420 146 Y N -1.285 119.156 120.300 0.236 0.000 2.344 146 Y HA 0.776 5.325 4.550 -0.002 0.000 0.330 146 Y C -0.427 175.602 175.900 0.216 0.000 1.330 146 Y CA -1.860 56.373 58.100 0.223 0.000 1.479 146 Y CB 0.439 38.960 38.460 0.102 0.000 1.428 146 Y HN 0.031 nan 8.280 nan 0.000 0.544 147 T N 2.825 117.280 114.554 -0.164 0.000 3.395 147 T HA 0.391 4.740 4.350 -0.003 0.000 0.330 147 T C -1.388 173.233 174.700 -0.132 0.000 1.076 147 T CA -0.413 61.529 62.100 -0.264 0.000 1.070 147 T CB 0.847 69.723 68.868 0.013 0.000 1.119 147 T HN 0.706 nan 8.240 nan 0.000 0.462 148 M N 3.577 123.067 119.600 -0.184 0.000 2.067 148 M HA 0.310 4.788 4.480 -0.003 0.000 0.214 148 M C 1.333 177.618 176.300 -0.026 0.000 0.891 148 M CA -0.470 54.814 55.300 -0.027 0.000 0.697 148 M CB 0.343 32.992 32.600 0.082 0.000 1.616 148 M HN 0.628 nan 8.290 nan 0.000 0.354 149 S N 2.107 117.799 115.700 -0.014 0.000 2.422 149 S HA -0.223 4.245 4.470 -0.003 0.000 0.241 149 S C 0.595 175.200 174.600 0.008 0.000 1.076 149 S CA 1.985 60.184 58.200 -0.001 0.000 1.066 149 S CB -0.981 62.232 63.200 0.022 0.000 0.890 149 S HN 0.883 nan 8.310 nan 0.000 0.465 150 N N -0.251 118.461 118.700 0.019 0.000 3.514 150 N HA 0.072 4.811 4.740 -0.003 0.000 0.268 150 N C -0.797 174.730 175.510 0.029 0.000 1.391 150 N CA -0.194 52.870 53.050 0.024 0.000 0.821 150 N CB -0.452 38.049 38.487 0.023 0.000 1.563 150 N HN 0.094 nan 8.380 nan 0.000 0.426 151 N N -0.207 118.510 118.700 0.028 0.000 2.601 151 N HA -0.015 4.723 4.740 -0.003 0.000 0.201 151 N C 0.021 175.548 175.510 0.028 0.000 1.355 151 N CA 0.337 53.403 53.050 0.027 0.000 0.880 151 N CB -0.150 38.351 38.487 0.023 0.000 1.071 151 N HN 0.568 nan 8.380 nan 0.000 0.454 152 L N 0.010 121.254 121.223 0.035 0.000 2.693 152 L HA 0.216 4.555 4.340 -0.003 0.000 0.235 152 L C -0.122 176.772 176.870 0.040 0.000 1.127 152 L CA -0.221 54.647 54.840 0.047 0.000 0.914 152 L CB 0.509 42.608 42.059 0.066 0.000 1.193 152 L HN 0.041 nan 8.230 nan 0.000 0.502 153 V N -2.887 117.039 119.914 0.020 0.000 2.624 153 V HA 0.513 4.631 4.120 -0.003 0.000 0.294 153 V C -0.285 175.804 176.094 -0.009 0.000 1.077 153 V CA -0.549 61.743 62.300 -0.015 0.000 0.905 153 V CB 0.806 32.614 31.823 -0.025 0.000 1.025 153 V HN 0.142 nan 8.190 nan 0.000 0.440 154 T N 1.453 115.999 114.554 -0.014 0.000 2.940 154 T HA 0.758 5.106 4.350 -0.003 0.000 0.288 154 T C -0.308 174.394 174.700 0.003 0.000 1.045 154 T CA -0.770 61.333 62.100 0.006 0.000 1.018 154 T CB 2.407 71.282 68.868 0.011 0.000 1.151 154 T HN 0.709 nan 8.240 nan 0.000 0.529 155 L N 1.911 123.151 121.223 0.028 0.000 2.589 155 L HA 0.284 4.623 4.340 -0.003 0.000 0.244 155 L C -0.029 176.872 176.870 0.051 0.000 1.159 155 L CA -0.650 54.219 54.840 0.048 0.000 1.074 155 L CB 0.158 42.262 42.059 0.075 0.000 1.391 155 L HN 0.710 nan 8.230 nan 0.000 0.423 156 E N 3.205 123.427 120.200 0.037 0.000 2.585 156 E HA -0.202 4.147 4.350 -0.003 0.000 0.252 156 E C 0.678 177.294 176.600 0.026 0.000 0.981 156 E CA 0.465 56.878 56.400 0.022 0.000 0.943 156 E CB 0.117 29.821 29.700 0.006 0.000 0.923 156 E HN 0.623 nan 8.360 nan 0.000 0.486 157 N N 2.057 120.765 118.700 0.014 0.000 2.708 157 N HA -0.288 4.450 4.740 -0.003 0.000 0.251 157 N C 0.760 176.286 175.510 0.027 0.000 1.123 157 N CA 0.470 53.523 53.050 0.005 0.000 0.739 157 N CB -0.755 37.721 38.487 -0.019 0.000 1.113 157 N HN 0.826 nan 8.380 nan 0.000 0.561 158 G N -0.249 108.587 108.800 0.059 0.000 2.280 158 G HA2 -0.342 3.617 3.960 -0.003 0.000 0.282 158 G HA3 -0.342 3.617 3.960 -0.003 0.000 0.282 158 G C 0.693 175.685 174.900 0.153 0.000 1.000 158 G CA 1.258 46.419 45.100 0.101 0.000 0.751 158 G HN 0.661 nan 8.290 nan 0.000 0.515 159 K N -0.892 119.599 120.400 0.153 0.000 2.464 159 K HA 0.156 4.474 4.320 -0.003 0.000 0.206 159 K C 1.038 177.837 176.600 0.332 0.000 1.186 159 K CA 0.739 57.139 56.287 0.188 0.000 0.990 159 K CB 0.528 33.041 32.500 0.023 0.000 1.003 159 K HN 0.695 nan 8.250 nan 0.000 0.562 160 Q N 0.389 120.348 119.800 0.265 0.000 2.534 160 Q HA 0.366 4.705 4.340 -0.003 0.000 0.290 160 Q C -1.428 174.690 176.000 0.198 0.000 0.991 160 Q CA -0.813 55.182 55.803 0.319 0.000 0.783 160 Q CB 1.279 30.136 28.738 0.198 0.000 1.470 160 Q HN -0.048 nan 8.270 nan 0.000 0.406 161 L N 1.157 122.474 121.223 0.156 0.000 2.322 161 L HA 0.607 4.946 4.340 -0.003 0.000 0.279 161 L C -0.587 176.263 176.870 -0.033 0.000 1.036 161 L CA -0.525 54.286 54.840 -0.048 0.000 0.807 161 L CB 2.009 43.886 42.059 -0.304 0.000 1.226 161 L HN 0.734 nan 8.230 nan 0.000 0.433 162 T N 1.982 116.501 114.554 -0.057 0.000 2.906 162 T HA 0.365 4.713 4.350 -0.003 0.000 0.302 162 T C -0.271 174.379 174.700 -0.083 0.000 1.002 162 T CA -0.557 61.511 62.100 -0.055 0.000 0.988 162 T CB 1.538 70.395 68.868 -0.019 0.000 0.972 162 T HN 0.352 nan 8.240 nan 0.000 0.447 163 V N 2.057 121.887 119.914 -0.140 0.000 2.732 163 V HA 0.527 4.646 4.120 -0.003 0.000 0.297 163 V C 0.844 176.922 176.094 -0.026 0.000 1.060 163 V CA -0.384 61.835 62.300 -0.135 0.000 1.038 163 V CB 1.372 32.971 31.823 -0.373 0.000 1.003 163 V HN 0.779 nan 8.190 nan 0.000 0.481 164 K N 1.480 121.900 120.400 0.032 0.000 2.214 164 K HA 0.274 4.592 4.320 -0.003 0.000 0.201 164 K C 0.693 177.339 176.600 0.077 0.000 1.049 164 K CA 0.208 56.522 56.287 0.045 0.000 0.978 164 K CB 0.273 32.796 32.500 0.039 0.000 0.842 164 K HN 0.612 nan 8.250 nan 0.000 0.474 165 R N 2.114 122.689 120.500 0.125 0.000 2.221 165 R HA 0.110 4.449 4.340 -0.003 0.000 0.327 165 R C -0.099 176.319 176.300 0.196 0.000 1.033 165 R CA -0.331 55.845 56.100 0.127 0.000 0.887 165 R CB 1.050 31.409 30.300 0.098 0.000 1.057 165 R HN 0.080 nan 8.270 nan 0.000 0.455 166 Q N 1.949 121.832 119.800 0.139 0.000 2.330 166 Q HA 0.209 4.548 4.340 -0.003 0.000 0.279 166 Q C -0.259 175.818 176.000 0.130 0.000 1.024 166 Q CA 0.729 56.627 55.803 0.158 0.000 0.900 166 Q CB 1.254 30.048 28.738 0.093 0.000 1.221 166 Q HN 0.908 nan 8.270 nan 0.000 0.396 167 G N 2.202 111.106 108.800 0.175 0.000 2.348 167 G HA2 0.271 4.230 3.960 -0.003 0.000 0.296 167 G HA3 0.271 4.230 3.960 -0.003 0.000 0.296 167 G C -2.153 172.768 174.900 0.035 0.000 1.258 167 G CA -0.742 44.355 45.100 -0.004 0.000 0.868 167 G HN 0.496 nan 8.290 nan 0.000 0.488 168 L N 1.211 122.367 121.223 -0.112 0.000 2.295 168 L HA 0.741 5.079 4.340 -0.003 0.000 0.281 168 L C -1.300 175.526 176.870 -0.075 0.000 1.018 168 L CA -1.130 53.710 54.840 -0.000 0.000 0.841 168 L CB 0.185 42.238 42.059 -0.011 0.000 1.218 168 L HN 0.467 nan 8.230 nan 0.000 0.424 169 Y N 3.157 123.520 120.300 0.105 0.000 2.567 169 Y HA 0.409 4.958 4.550 -0.002 0.000 0.333 169 Y C -0.822 175.183 175.900 0.174 0.000 1.106 169 Y CA -0.559 57.617 58.100 0.127 0.000 1.157 169 Y CB 1.440 39.962 38.460 0.103 0.000 1.277 169 Y HN 0.462 nan 8.280 nan 0.000 0.490 170 Y N 4.210 124.672 120.300 0.270 0.000 2.402 170 Y HA 0.545 5.094 4.550 -0.002 0.000 0.332 170 Y C -0.737 175.335 175.900 0.287 0.000 0.960 170 Y CA -1.353 56.873 58.100 0.210 0.000 1.228 170 Y CB 0.350 38.894 38.460 0.141 0.000 1.120 170 Y HN 0.555 nan 8.280 nan 0.000 0.491 171 I N 6.862 127.332 120.570 -0.167 0.000 2.607 171 I HA 0.719 4.888 4.170 -0.003 0.000 0.305 171 I C -1.661 174.325 176.117 -0.218 0.000 0.995 171 I CA -0.752 60.475 61.300 -0.121 0.000 1.148 171 I CB 1.549 39.530 38.000 -0.031 0.000 1.323 171 I HN 0.622 nan 8.210 nan 0.000 0.461 172 Y N 3.752 123.959 120.300 -0.155 0.000 2.689 172 Y HA 0.951 5.500 4.550 -0.002 0.000 0.333 172 Y C -1.277 174.641 175.900 0.030 0.000 1.190 172 Y CA -0.924 57.109 58.100 -0.112 0.000 1.063 172 Y CB 0.933 39.384 38.460 -0.015 0.000 1.294 172 Y HN 0.939 nan 8.280 nan 0.000 0.466 173 A N 1.267 124.095 122.820 0.014 0.000 2.585 173 A HA 0.538 4.856 4.320 -0.003 0.000 0.299 173 A C -2.102 175.463 177.584 -0.033 0.000 1.047 173 A CA -0.611 51.437 52.037 0.017 0.000 0.723 173 A CB 1.598 20.572 19.000 -0.044 0.000 1.275 173 A HN 0.977 nan 8.150 nan 0.000 0.408 174 Q N 1.375 121.261 119.800 0.143 0.000 2.330 174 Q HA 0.706 5.044 4.340 -0.003 0.000 0.269 174 Q C -1.896 174.275 176.000 0.285 0.000 1.022 174 Q CA -0.603 55.328 55.803 0.213 0.000 0.796 174 Q CB 2.087 31.028 28.738 0.338 0.000 1.271 174 Q HN 0.746 nan 8.270 nan 0.000 0.450 175 V N 3.388 123.460 119.914 0.263 0.000 2.444 175 V HA 0.452 4.570 4.120 -0.003 0.000 0.294 175 V C -0.579 175.643 176.094 0.215 0.000 1.022 175 V CA -0.556 61.907 62.300 0.272 0.000 0.850 175 V CB 2.034 34.040 31.823 0.305 0.000 0.992 175 V HN 0.866 nan 8.190 nan 0.000 0.426 176 T N 6.552 121.182 114.554 0.127 0.000 2.771 176 T HA 0.746 5.095 4.350 -0.003 0.000 0.281 176 T C -0.541 174.050 174.700 -0.181 0.000 0.982 176 T CA -0.164 61.902 62.100 -0.057 0.000 0.978 176 T CB 0.646 69.499 68.868 -0.026 0.000 0.930 176 T HN 0.543 nan 8.240 nan 0.000 0.447 177 F N 0.181 119.874 119.950 -0.428 0.000 2.790 177 F HA 0.855 5.380 4.527 -0.003 0.000 0.337 177 F C -0.770 174.811 175.800 -0.364 0.000 1.163 177 F CA -2.028 55.677 58.000 -0.492 0.000 0.997 177 F CB 0.770 39.178 39.000 -0.987 0.000 1.437 177 F HN 0.650 nan 8.300 nan 0.000 0.512 178 c N 0.532 119.049 118.600 -0.139 0.000 2.789 178 c HA 0.706 5.274 4.570 -0.003 0.000 0.367 178 c C 0.041 174.213 174.090 0.138 0.000 1.062 178 c CA -0.529 55.712 56.329 -0.147 0.000 1.297 178 c CB -0.144 42.254 42.510 -0.187 0.000 1.794 178 c HN 1.106 nan 8.230 nan 0.000 0.474 189 F N 2.457 122.162 119.950 -0.407 0.000 2.427 189 F HA 0.729 5.254 4.527 -0.003 0.000 0.346 189 F C -0.820 174.737 175.800 -0.404 0.000 1.120 189 F CA -0.414 57.256 58.000 -0.550 0.000 1.033 189 F CB 0.741 38.946 39.000 -1.325 0.000 1.126 189 F HN 0.124 nan 8.300 nan 0.000 0.462 190 I N 6.111 126.323 120.570 -0.596 0.000 2.439 190 I HA 0.424 4.592 4.170 -0.003 0.000 0.285 190 I C -0.697 175.231 176.117 -0.315 0.000 1.021 190 I CA -0.882 60.247 61.300 -0.286 0.000 1.091 190 I CB 1.883 39.760 38.000 -0.205 0.000 1.242 190 I HN 0.724 nan 8.210 nan 0.000 0.439 191 A N 5.187 127.968 122.820 -0.066 0.000 2.294 191 A HA 0.694 5.013 4.320 -0.003 0.000 0.316 191 A C -0.102 177.450 177.584 -0.053 0.000 1.359 191 A CA -0.264 51.761 52.037 -0.019 0.000 0.956 191 A CB 0.284 19.374 19.000 0.149 0.000 1.155 191 A HN 0.638 nan 8.150 nan 0.000 0.544 192 S N 1.060 116.694 115.700 -0.110 0.000 2.687 192 S HA 0.534 5.002 4.470 -0.003 0.000 0.283 192 S C -0.099 174.390 174.600 -0.185 0.000 1.170 192 S CA -0.415 57.706 58.200 -0.132 0.000 1.008 192 S CB 1.366 64.479 63.200 -0.146 0.000 1.026 192 S HN 0.795 nan 8.310 nan 0.000 0.541 193 L N 1.691 122.777 121.223 -0.228 0.000 3.096 193 L HA 0.441 4.779 4.340 -0.003 0.000 0.272 193 L C -0.541 176.051 176.870 -0.462 0.000 1.311 193 L CA -0.331 54.317 54.840 -0.321 0.000 0.943 193 L CB -0.540 41.379 42.059 -0.234 0.000 1.348 193 L HN 0.688 nan 8.230 nan 0.000 0.562 194 C N 1.384 120.343 119.300 -0.569 0.000 2.465 194 C HA 0.134 4.592 4.460 -0.003 0.000 0.402 194 C C 0.543 175.003 174.990 -0.883 0.000 1.448 194 C CA 0.015 58.642 59.018 -0.651 0.000 1.589 194 C CB -0.884 26.516 27.740 -0.568 0.000 2.535 194 C HN 0.627 nan 8.230 nan 0.000 0.600 195 L N 4.764 125.727 121.223 -0.434 0.000 2.329 195 L HA 0.712 5.050 4.340 -0.003 0.000 0.279 195 L C -0.491 176.393 176.870 0.024 0.000 1.014 195 L CA -0.260 54.451 54.840 -0.215 0.000 0.814 195 L CB 1.101 43.035 42.059 -0.208 0.000 1.257 195 L HN 0.563 nan 8.230 nan 0.000 0.424 196 K N 3.164 123.688 120.400 0.207 0.000 2.450 196 K HA 0.616 4.934 4.320 -0.003 0.000 0.257 196 K C -1.125 175.530 176.600 0.091 0.000 0.953 196 K CA -0.225 56.180 56.287 0.198 0.000 0.844 196 K CB 1.418 34.095 32.500 0.296 0.000 1.103 196 K HN 0.692 nan 8.250 nan 0.000 0.429 197 S N 4.655 120.381 115.700 0.043 0.000 2.578 197 S HA 0.678 5.147 4.470 -0.003 0.000 0.301 197 S C -2.564 172.029 174.600 -0.010 0.000 1.091 197 S CA -1.758 56.451 58.200 0.014 0.000 1.032 197 S CB 0.808 64.013 63.200 0.008 0.000 1.064 197 S HN 0.601 nan 8.310 nan 0.000 0.508 198 P HA 0.215 nan 4.420 nan 0.000 0.267 198 P C 0.684 177.950 177.300 -0.057 0.000 1.209 198 P CA 0.876 63.956 63.100 -0.033 0.000 0.763 198 P CB 0.290 31.978 31.700 -0.021 0.000 0.816 199 G N 3.175 111.920 108.800 -0.092 0.000 2.148 199 G HA2 -0.247 3.712 3.960 -0.003 0.000 0.254 199 G HA3 -0.247 3.712 3.960 -0.003 0.000 0.254 199 G C 0.003 174.784 174.900 -0.198 0.000 0.981 199 G CA -0.215 44.805 45.100 -0.134 0.000 0.670 199 G HN 0.674 nan 8.290 nan 0.000 0.528 200 R N -1.102 119.280 120.500 -0.197 0.000 2.604 200 R HA 0.548 4.886 4.340 -0.003 0.000 0.281 200 R C -0.508 175.676 176.300 -0.194 0.000 1.020 200 R CA -1.056 54.916 56.100 -0.213 0.000 0.899 200 R CB 1.091 31.350 30.300 -0.068 0.000 1.205 200 R HN 0.027 nan 8.270 nan 0.000 0.450 201 F N 2.249 122.209 119.950 0.016 0.000 2.607 201 F HA -0.017 4.508 4.527 -0.003 0.000 0.374 201 F C 1.391 177.206 175.800 0.025 0.000 1.104 201 F CA -0.153 57.858 58.000 0.019 0.000 1.296 201 F CB 0.305 39.312 39.000 0.012 0.000 1.085 201 F HN 0.504 nan 8.300 nan 0.000 0.584 202 E N 3.684 124.015 120.200 0.219 0.000 2.438 202 E HA 0.292 4.640 4.350 -0.003 0.000 0.261 202 E C 0.188 176.853 176.600 0.110 0.000 1.103 202 E CA -0.526 55.970 56.400 0.161 0.000 0.959 202 E CB 0.878 30.723 29.700 0.241 0.000 0.958 202 E HN 0.739 nan 8.360 nan 0.000 0.447 203 R N 1.754 122.269 120.500 0.024 0.000 2.841 203 R HA 0.593 4.932 4.340 -0.003 0.000 0.098 203 R C -0.335 175.905 176.300 -0.100 0.000 0.781 203 R CA -0.872 55.215 56.100 -0.020 0.000 0.587 203 R CB 0.534 30.827 30.300 -0.012 0.000 0.551 203 R HN 0.525 nan 8.270 nan 0.000 0.341 204 I N 1.601 122.098 120.570 -0.123 0.000 2.563 204 I HA 0.189 4.358 4.170 -0.003 0.000 0.285 204 I C 0.560 176.557 176.117 -0.199 0.000 1.123 204 I CA -0.431 60.772 61.300 -0.163 0.000 1.059 204 I CB 2.553 40.491 38.000 -0.103 0.000 1.229 204 I HN 0.480 nan 8.210 nan 0.000 0.442 205 L N 5.236 126.266 121.223 -0.322 0.000 2.071 205 L HA 0.214 4.553 4.340 -0.003 0.000 0.201 205 L C -0.147 176.606 176.870 -0.195 0.000 1.076 205 L CA 1.038 55.576 54.840 -0.504 0.000 0.755 205 L CB 0.171 41.627 42.059 -1.005 0.000 0.915 205 L HN 0.386 nan 8.230 nan 0.000 0.445 206 L N -1.238 119.901 121.223 -0.140 0.000 2.409 206 L HA 0.514 4.852 4.340 -0.003 0.000 0.255 206 L C -0.805 176.037 176.870 -0.046 0.000 1.027 206 L CA -0.498 54.334 54.840 -0.012 0.000 0.834 206 L CB 1.951 44.050 42.059 0.067 0.000 1.426 206 L HN 0.062 nan 8.230 nan 0.000 0.411 207 R N 0.413 120.908 120.500 -0.008 0.000 2.515 207 R HA 0.799 5.138 4.340 -0.003 0.000 0.278 207 R C -1.324 174.986 176.300 0.018 0.000 1.107 207 R CA -0.642 55.446 56.100 -0.019 0.000 0.945 207 R CB 2.221 32.499 30.300 -0.037 0.000 1.219 207 R HN 0.744 nan 8.270 nan 0.000 0.434 208 A N 2.040 124.880 122.820 0.033 0.000 2.318 208 A HA 0.843 5.161 4.320 -0.003 0.000 0.317 208 A C -0.572 177.053 177.584 0.069 0.000 1.159 208 A CA -0.468 51.610 52.037 0.069 0.000 0.799 208 A CB 1.396 20.460 19.000 0.107 0.000 1.194 208 A HN 0.757 nan 8.150 nan 0.000 0.479 209 A N 1.828 124.684 122.820 0.060 0.000 2.247 209 A HA 0.868 5.187 4.320 -0.003 0.000 0.313 209 A C 0.145 177.784 177.584 0.092 0.000 1.109 209 A CA -0.464 51.603 52.037 0.050 0.000 0.890 209 A CB 0.760 19.774 19.000 0.023 0.000 1.239 209 A HN 1.191 nan 8.150 nan 0.000 0.506 210 N N -0.135 118.613 118.700 0.080 0.000 4.036 210 N HA 0.032 4.771 4.740 -0.003 0.000 0.178 210 N C -0.880 174.664 175.510 0.057 0.000 1.378 210 N CA 0.189 53.308 53.050 0.116 0.000 0.851 210 N CB 0.347 38.981 38.487 0.244 0.000 1.714 210 N HN 0.900 nan 8.380 nan 0.000 0.771 211 T N 0.597 115.170 114.554 0.031 0.000 2.870 211 T HA 0.161 4.509 4.350 -0.003 0.000 0.300 211 T C 0.807 175.530 174.700 0.038 0.000 0.989 211 T CA -0.115 61.989 62.100 0.007 0.000 1.139 211 T CB 0.419 69.323 68.868 0.059 0.000 0.920 211 T HN 0.335 nan 8.240 nan 0.000 0.537 212 H N 2.014 121.190 119.070 0.176 0.000 3.089 212 H HA 0.161 4.716 4.556 -0.002 0.000 0.369 212 H C 0.966 176.352 175.328 0.097 0.000 1.289 212 H CA 1.079 57.230 56.048 0.170 0.000 1.399 212 H CB 0.076 29.926 29.762 0.147 0.000 1.337 212 H HN 0.973 nan 8.280 nan 0.000 0.598 213 S N -0.726 115.097 115.700 0.204 0.000 2.579 213 S HA 0.351 4.819 4.470 -0.003 0.000 0.272 213 S C -0.571 174.079 174.600 0.083 0.000 1.141 213 S CA -0.715 57.548 58.200 0.106 0.000 0.843 213 S CB 1.656 64.891 63.200 0.057 0.000 1.122 213 S HN 0.719 nan 8.310 nan 0.000 0.468 214 S N 0.680 116.411 115.700 0.051 0.000 2.549 214 S HA 0.658 5.127 4.470 -0.003 0.000 0.283 214 S C 0.051 174.662 174.600 0.019 0.000 1.320 214 S CA -0.180 58.039 58.200 0.032 0.000 1.058 214 S CB 0.246 63.460 63.200 0.023 0.000 0.882 214 S HN 1.964 nan 8.310 nan 0.000 0.498 215 A N 2.892 125.719 122.820 0.012 0.000 2.500 215 A HA 0.554 4.872 4.320 -0.003 0.000 0.291 215 A C 0.442 178.024 177.584 -0.003 0.000 1.048 215 A CA -1.063 50.974 52.037 -0.000 0.000 0.791 215 A CB 0.763 19.758 19.000 -0.008 0.000 1.309 215 A HN 0.710 nan 8.150 nan 0.000 0.397 216 K N 1.695 122.092 120.400 -0.005 0.000 2.023 216 K HA -0.231 4.088 4.320 -0.003 0.000 0.227 216 K C -0.948 175.647 176.600 -0.008 0.000 1.054 216 K CA 2.805 59.088 56.287 -0.005 0.000 0.977 216 K CB -1.447 31.049 32.500 -0.006 0.000 0.733 216 K HN 0.581 nan 8.250 nan 0.000 0.451 217 P HA 0.044 nan 4.420 nan 0.000 0.212 217 P C 1.015 178.306 177.300 -0.015 0.000 1.171 217 P CA 1.298 64.389 63.100 -0.015 0.000 0.892 217 P CB 0.281 31.969 31.700 -0.020 0.000 0.769 218 c N -5.937 112.651 118.600 -0.021 0.000 4.723 218 c HA 0.618 5.186 4.570 -0.003 0.000 0.390 218 c C 0.902 174.976 174.090 -0.026 0.000 1.782 218 c CA -0.058 56.263 56.329 -0.013 0.000 1.895 218 c CB -0.573 41.929 42.510 -0.013 0.000 2.881 218 c HN 0.534 nan 8.230 nan 0.000 0.600 219 G N 2.828 111.596 108.800 -0.053 0.000 2.666 219 G HA2 -0.085 3.873 3.960 -0.003 0.000 0.185 219 G HA3 -0.085 3.873 3.960 -0.003 0.000 0.185 219 G C -0.367 174.433 174.900 -0.166 0.000 0.483 219 G CA 0.437 45.488 45.100 -0.082 0.000 0.902 219 G HN 0.935 nan 8.290 nan 0.000 0.380 220 Q N 0.408 120.080 119.800 -0.213 0.000 2.535 220 Q HA 0.515 4.853 4.340 -0.003 0.000 0.228 220 Q C 0.391 176.137 176.000 -0.422 0.000 1.062 220 Q CA 0.335 55.927 55.803 -0.351 0.000 0.967 220 Q CB 0.712 29.257 28.738 -0.322 0.000 1.273 220 Q HN 0.737 nan 8.270 nan 0.000 0.554 221 Q N -0.510 118.912 119.800 -0.631 0.000 2.503 221 Q HA 0.308 4.647 4.340 -0.003 0.000 0.268 221 Q C -1.904 173.773 176.000 -0.537 0.000 0.982 221 Q CA -0.117 55.328 55.803 -0.596 0.000 0.907 221 Q CB 2.237 30.468 28.738 -0.844 0.000 1.467 221 Q HN 0.577 nan 8.270 nan 0.000 0.394 222 S N 2.154 117.740 115.700 -0.189 0.000 2.568 222 S HA 0.773 5.242 4.470 -0.003 0.000 0.302 222 S C -0.889 173.772 174.600 0.102 0.000 1.082 222 S CA -0.563 57.633 58.200 -0.007 0.000 1.009 222 S CB 0.907 64.166 63.200 0.099 0.000 1.069 222 S HN 0.496 nan 8.310 nan 0.000 0.500 223 I N 1.672 122.359 120.570 0.195 0.000 2.569 223 I HA 0.335 4.504 4.170 -0.003 0.000 0.290 223 I C -1.011 175.261 176.117 0.258 0.000 1.088 223 I CA -0.514 60.925 61.300 0.233 0.000 1.047 223 I CB 2.140 40.304 38.000 0.273 0.000 1.237 223 I HN 0.663 nan 8.210 nan 0.000 0.421 224 H N 5.803 124.968 119.070 0.158 0.000 2.547 224 H HA 0.712 5.267 4.556 -0.002 0.000 0.342 224 H C -1.654 173.772 175.328 0.164 0.000 1.048 224 H CA -0.444 55.708 56.048 0.173 0.000 1.204 224 H CB 1.352 31.207 29.762 0.155 0.000 1.493 224 H HN 0.328 nan 8.280 nan 0.000 0.511 225 L N 3.920 125.084 121.223 -0.098 0.000 2.342 225 L HA 0.794 5.133 4.340 -0.003 0.000 0.271 225 L C 0.149 177.049 176.870 0.050 0.000 1.008 225 L CA -0.229 54.639 54.840 0.046 0.000 0.818 225 L CB 2.191 44.262 42.059 0.020 0.000 1.296 225 L HN 0.872 nan 8.230 nan 0.000 0.427 226 G N -0.053 108.841 108.800 0.156 0.000 2.691 226 G HA2 0.668 4.627 3.960 -0.003 0.000 0.298 226 G HA3 0.668 4.627 3.960 -0.003 0.000 0.298 226 G C -1.272 173.658 174.900 0.049 0.000 1.471 226 G CA 0.006 45.147 45.100 0.069 0.000 0.912 226 G HN 0.860 nan 8.290 nan 0.000 0.553 227 G N -1.317 107.356 108.800 -0.212 0.000 2.523 227 G HA2 0.623 4.581 3.960 -0.003 0.000 0.291 227 G HA3 0.623 4.581 3.960 -0.003 0.000 0.291 227 G C -1.766 172.862 174.900 -0.453 0.000 1.450 227 G CA -0.386 44.574 45.100 -0.233 0.000 0.790 227 G HN 1.209 nan 8.290 nan 0.000 0.496 228 V N 0.688 120.263 119.914 -0.566 0.000 2.370 228 V HA 0.729 4.848 4.120 -0.003 0.000 0.279 228 V C -0.858 174.823 176.094 -0.689 0.000 1.029 228 V CA -0.256 61.846 62.300 -0.330 0.000 0.870 228 V CB 0.426 32.199 31.823 -0.084 0.000 0.984 228 V HN 0.506 nan 8.190 nan 0.000 0.451 229 F N 1.615 121.626 119.950 0.101 0.000 2.588 229 F HA 0.466 4.992 4.527 -0.002 0.000 0.314 229 F C 0.211 176.084 175.800 0.121 0.000 1.069 229 F CA -0.917 57.133 58.000 0.084 0.000 0.931 229 F CB 1.635 40.664 39.000 0.048 0.000 1.260 229 F HN 0.331 nan 8.300 nan 0.000 0.465 230 E N 3.323 123.702 120.200 0.298 0.000 2.105 230 E HA 0.327 4.675 4.350 -0.003 0.000 0.285 230 E C -1.495 175.232 176.600 0.211 0.000 1.055 230 E CA -0.096 56.433 56.400 0.215 0.000 0.843 230 E CB 0.574 30.360 29.700 0.143 0.000 1.067 230 E HN 0.609 nan 8.360 nan 0.000 0.398 231 L N 5.209 126.591 121.223 0.264 0.000 2.296 231 L HA 0.236 4.574 4.340 -0.003 0.000 0.286 231 L C 0.480 177.453 176.870 0.172 0.000 1.023 231 L CA -0.915 54.035 54.840 0.184 0.000 0.812 231 L CB 1.566 43.687 42.059 0.104 0.000 1.223 231 L HN 0.476 nan 8.230 nan 0.000 0.421 232 Q N 2.875 122.733 119.800 0.097 0.000 2.221 232 Q HA 0.515 4.854 4.340 -0.003 0.000 0.242 232 Q C -2.721 173.316 176.000 0.062 0.000 0.940 232 Q CA -2.703 53.148 55.803 0.080 0.000 0.896 232 Q CB 0.359 29.128 28.738 0.051 0.000 1.226 232 Q HN 0.233 nan 8.270 nan 0.000 0.463 233 P HA 0.048 nan 4.420 nan 0.000 0.262 233 P C 0.546 177.858 177.300 0.021 0.000 1.182 233 P CA 1.784 64.910 63.100 0.043 0.000 0.761 233 P CB 0.115 31.839 31.700 0.040 0.000 0.795 234 G N 1.645 110.451 108.800 0.011 0.000 2.179 234 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.260 234 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.260 234 G C 0.408 175.306 174.900 -0.003 0.000 0.977 234 G CA -0.017 45.084 45.100 0.001 0.000 0.641 234 G HN 0.852 nan 8.290 nan 0.000 0.533 235 A N -0.105 122.712 122.820 -0.005 0.000 2.354 235 A HA 0.779 5.098 4.320 -0.003 0.000 0.269 235 A C 0.556 178.134 177.584 -0.010 0.000 1.109 235 A CA 0.881 52.917 52.037 -0.003 0.000 0.800 235 A CB 0.748 19.746 19.000 -0.004 0.000 1.045 235 A HN 1.074 nan 8.150 nan 0.000 0.489 236 S N -0.226 115.497 115.700 0.039 0.000 2.536 236 S HA 0.678 5.147 4.470 -0.003 0.000 0.298 236 S C -0.283 174.428 174.600 0.184 0.000 1.083 236 S CA -0.421 57.831 58.200 0.087 0.000 0.995 236 S CB 1.643 64.904 63.200 0.101 0.000 1.058 236 S HN 1.452 nan 8.310 nan 0.000 0.488 237 V N 0.367 120.411 119.914 0.217 0.000 2.864 237 V HA 1.023 5.142 4.120 -0.003 0.000 0.314 237 V C -1.152 175.251 176.094 0.515 0.000 1.073 237 V CA -1.007 61.432 62.300 0.232 0.000 0.956 237 V CB 1.088 32.969 31.823 0.096 0.000 1.023 237 V HN 0.902 nan 8.190 nan 0.000 0.435 238 F N 0.677 120.675 119.950 0.080 0.000 2.719 238 F HA 0.861 5.387 4.527 -0.002 0.000 0.309 238 F C -1.231 174.436 175.800 -0.222 0.000 1.138 238 F CA -1.445 56.534 58.000 -0.036 0.000 0.943 238 F CB 1.064 40.098 39.000 0.057 0.000 1.304 238 F HN 0.422 nan 8.300 nan 0.000 0.445 239 V N 2.373 122.150 119.914 -0.229 0.000 2.427 239 V HA 0.488 4.606 4.120 -0.003 0.000 0.286 239 V C -0.816 175.281 176.094 0.006 0.000 1.034 239 V CA -0.449 61.733 62.300 -0.196 0.000 0.893 239 V CB 1.356 33.113 31.823 -0.111 0.000 0.982 239 V HN 0.778 nan 8.190 nan 0.000 0.452 240 N N 3.890 122.553 118.700 -0.061 0.000 2.504 240 N HA 0.466 5.205 4.740 -0.003 0.000 0.280 240 N C -0.787 174.663 175.510 -0.101 0.000 1.052 240 N CA -0.339 52.699 53.050 -0.021 0.000 0.887 240 N CB 1.942 40.432 38.487 0.006 0.000 1.323 240 N HN 0.558 nan 8.380 nan 0.000 0.509 241 V N 1.301 121.140 119.914 -0.124 0.000 3.096 241 V HA 0.605 4.723 4.120 -0.003 0.000 0.319 241 V C 1.568 177.442 176.094 -0.367 0.000 1.082 241 V CA -0.043 62.081 62.300 -0.293 0.000 1.022 241 V CB 0.809 32.479 31.823 -0.255 0.000 1.103 241 V HN 0.671 nan 8.190 nan 0.000 0.455 242 T N -2.556 111.618 114.554 -0.632 0.000 2.978 242 T HA 0.064 4.412 4.350 -0.003 0.000 0.262 242 T C 0.457 174.948 174.700 -0.348 0.000 1.063 242 T CA 1.110 62.933 62.100 -0.461 0.000 1.140 242 T CB -0.240 68.334 68.868 -0.492 0.000 0.886 242 T HN 0.760 nan 8.240 nan 0.000 0.470 243 D N 2.577 122.721 120.400 -0.426 0.000 2.441 243 D HA 0.233 4.872 4.640 -0.003 0.000 0.287 243 D C -1.897 174.443 176.300 0.067 0.000 1.198 243 D CA -1.535 52.421 54.000 -0.074 0.000 0.894 243 D CB 1.752 42.630 40.800 0.130 0.000 1.070 243 D HN 0.262 nan 8.370 nan 0.000 0.499 244 P HA -0.140 nan 4.420 nan 0.000 0.223 244 P C 1.178 178.530 177.300 0.087 0.000 1.144 244 P CA 0.769 63.901 63.100 0.053 0.000 0.783 244 P CB 0.214 31.914 31.700 0.000 0.000 0.771 245 S N -1.928 113.820 115.700 0.080 0.000 2.650 245 S HA 0.060 4.528 4.470 -0.003 0.000 0.219 245 S C 1.654 176.307 174.600 0.088 0.000 0.960 245 S CA 0.060 58.304 58.200 0.074 0.000 0.925 245 S CB -0.500 62.729 63.200 0.047 0.000 0.775 245 S HN 0.236 nan 8.310 nan 0.000 0.525 246 Q N 0.110 119.994 119.800 0.140 0.000 2.353 246 Q HA 0.301 4.640 4.340 -0.003 0.000 0.240 246 Q C 0.351 176.383 176.000 0.053 0.000 0.868 246 Q CA -0.015 55.872 55.803 0.139 0.000 0.944 246 Q CB 0.687 29.593 28.738 0.279 0.000 1.104 246 Q HN 0.481 nan 8.270 nan 0.000 0.531 247 V N 2.496 122.439 119.914 0.048 0.000 2.509 247 V HA -0.015 4.103 4.120 -0.003 0.000 0.297 247 V C -0.275 175.571 176.094 -0.414 0.000 1.014 247 V CA 0.322 62.550 62.300 -0.119 0.000 1.127 247 V CB 0.753 32.524 31.823 -0.086 0.000 0.925 247 V HN 0.133 nan 8.190 nan 0.000 0.480 248 S N 7.289 122.768 115.700 -0.368 0.000 2.528 248 S HA 0.362 4.830 4.470 -0.003 0.000 0.277 248 S C 0.535 174.904 174.600 -0.384 0.000 1.297 248 S CA -0.450 57.515 58.200 -0.391 0.000 1.052 248 S CB 0.484 63.391 63.200 -0.489 0.000 0.917 248 S HN 0.906 nan 8.310 nan 0.000 0.492 249 H N 1.372 120.458 119.070 0.027 0.000 2.549 249 H HA 0.188 4.742 4.556 -0.003 0.000 0.279 249 H C 1.470 176.909 175.328 0.185 0.000 1.018 249 H CA -0.082 56.024 56.048 0.096 0.000 1.175 249 H CB -0.282 29.506 29.762 0.043 0.000 1.485 249 H HN 0.728 nan 8.280 nan 0.000 0.543 250 G N 1.297 110.291 108.800 0.323 0.000 2.368 250 G HA2 -0.097 3.861 3.960 -0.003 0.000 0.233 250 G HA3 -0.097 3.861 3.960 -0.003 0.000 0.233 250 G C 0.157 175.293 174.900 0.393 0.000 1.267 250 G CA -0.088 45.272 45.100 0.433 0.000 0.873 250 G HN 0.141 nan 8.290 nan 0.000 0.539 251 T N 1.450 116.137 114.554 0.222 0.000 2.709 251 T HA 0.300 4.648 4.350 -0.003 0.000 0.269 251 T C 1.661 176.385 174.700 0.040 0.000 1.008 251 T CA 1.901 64.082 62.100 0.136 0.000 1.194 251 T CB -0.084 68.840 68.868 0.092 0.000 0.986 251 T HN 1.900 nan 8.240 nan 0.000 0.508 252 G N 2.777 111.637 108.800 0.100 0.000 2.179 252 G HA2 -0.285 3.674 3.960 -0.003 0.000 0.260 252 G HA3 -0.285 3.674 3.960 -0.003 0.000 0.260 252 G C 0.647 175.554 174.900 0.011 0.000 0.977 252 G CA 0.098 45.221 45.100 0.038 0.000 0.641 252 G HN 0.654 nan 8.290 nan 0.000 0.533 253 F N 1.144 121.178 119.950 0.140 0.000 2.262 253 F HA 0.290 4.816 4.527 -0.002 0.000 0.292 253 F C 1.658 177.553 175.800 0.159 0.000 1.081 253 F CA 1.744 59.812 58.000 0.113 0.000 1.355 253 F CB 0.396 39.430 39.000 0.056 0.000 1.069 253 F HN 0.080 nan 8.300 nan 0.000 0.506 254 T N 0.883 115.682 114.554 0.408 0.000 2.847 254 T HA 0.515 4.863 4.350 -0.003 0.000 0.291 254 T C -0.408 174.622 174.700 0.549 0.000 0.998 254 T CA -0.640 61.713 62.100 0.422 0.000 0.967 254 T CB 1.359 70.425 68.868 0.330 0.000 0.954 254 T HN 0.054 nan 8.240 nan 0.000 0.441 255 S N 2.481 118.484 115.700 0.504 0.000 2.745 255 S HA 0.943 5.412 4.470 -0.003 0.000 0.306 255 S C -1.387 173.227 174.600 0.024 0.000 1.137 255 S CA -0.928 57.477 58.200 0.342 0.000 0.900 255 S CB 2.132 65.555 63.200 0.372 0.000 1.176 255 S HN 0.515 nan 8.310 nan 0.000 0.520 256 F N -0.605 118.988 119.950 -0.595 0.000 2.650 256 F HA 0.750 5.275 4.527 -0.002 0.000 0.310 256 F C -0.365 174.962 175.800 -0.788 0.000 1.112 256 F CA 0.258 57.698 58.000 -0.933 0.000 0.986 256 F CB 1.325 39.180 39.000 -1.908 0.000 1.285 256 F HN 1.215 nan 8.300 nan 0.000 0.440 257 G N 3.134 111.125 108.800 -1.349 0.000 2.441 257 G HA2 0.676 4.634 3.960 -0.003 0.000 0.294 257 G HA3 0.676 4.634 3.960 -0.003 0.000 0.294 257 G C -2.633 171.648 174.900 -1.032 0.000 1.393 257 G CA -0.195 44.191 45.100 -1.189 0.000 0.796 257 G HN 1.379 nan 8.290 nan 0.000 0.494 258 L N -1.882 119.140 121.223 -0.336 0.000 2.671 258 L HA 0.990 5.329 4.340 -0.003 0.000 0.259 258 L C -1.282 175.718 176.870 0.218 0.000 1.021 258 L CA -1.244 53.589 54.840 -0.011 0.000 0.871 258 L CB 1.622 43.582 42.059 -0.165 0.000 1.472 258 L HN 1.303 nan 8.230 nan 0.000 0.410 259 L N -1.843 119.588 121.223 0.345 0.000 2.506 259 L HA 0.736 5.074 4.340 -0.003 0.000 0.257 259 L C -0.781 176.294 176.870 0.341 0.000 0.964 259 L CA -0.802 54.223 54.840 0.309 0.000 0.836 259 L CB 1.913 44.124 42.059 0.254 0.000 1.384 259 L HN 0.799 nan 8.230 nan 0.000 0.410 260 K N 2.191 122.700 120.400 0.181 0.000 2.227 260 K HA 0.658 4.976 4.320 -0.003 0.000 0.280 260 K C -0.519 176.002 176.600 -0.132 0.000 1.041 260 K CA -0.596 55.572 56.287 -0.197 0.000 0.905 260 K CB 0.833 33.059 32.500 -0.457 0.000 1.068 260 K HN 0.765 nan 8.250 nan 0.000 0.470 261 L N 0.000 121.137 121.223 -0.143 0.000 2.949 261 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 261 L CA 0.000 54.793 54.840 -0.079 0.000 0.813 261 L CB 0.000 42.030 42.059 -0.048 0.000 0.961 261 L HN 0.000 nan 8.230 nan 0.000 0.502