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 1ohg_1_A DATA FIRST_RESID 104 DATA SEQUENCE SLGSDADSAG SLIQPMQIPG IIMPGLRRLT IRDLLAQGRT SSNALEYVRE DATA SEQUENCE EVFTNNADVV AEKALKPESD ITFSKQTANV KTIAHWVQAS RQVMDDAPML DATA SEQUENCE QSYINNRLMY GLALKEEGQL LNGDGTGDNL EGLNKVATAY DTSLNATGDT DATA SEQUENCE RADIIAHAIY QVTESEFSAS GIVLNPRDWH NIALLKDNEG RYIFGGPQAF DATA SEQUENCE TSNIMWGLPV VPTKAQAAGT FTVGGFDMAS QVWDRMDATV EVSREDRDNF DATA SEQUENCE VKNMLTILCE ERLALAHYRP TAIIKGTFSS G 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 104 S HA 0.000 nan 4.470 nan 0.000 0.327 104 S C 0.000 174.599 174.600 -0.002 0.000 1.055 104 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 104 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 105 L N 5.651 126.873 121.223 -0.002 0.000 2.288 105 L HA 0.763 5.103 4.340 0.000 0.000 0.283 105 L C 0.768 177.636 176.870 -0.003 0.000 1.072 105 L CA 0.459 55.298 54.840 -0.002 0.000 0.862 105 L CB 0.490 42.548 42.059 -0.002 0.000 1.245 105 L HN 0.752 nan 8.230 nan 0.000 0.432 106 G N 1.359 110.157 108.800 -0.003 0.000 2.568 106 G HA2 0.342 4.302 3.960 0.000 0.000 0.293 106 G HA3 0.342 4.302 3.960 0.000 0.000 0.293 106 G C 0.304 175.202 174.900 -0.003 0.000 1.347 106 G CA -0.279 44.819 45.100 -0.003 0.000 1.039 106 G HN 0.428 nan 8.290 nan 0.000 0.523 107 S N -0.156 115.542 115.700 -0.003 0.000 2.535 107 S HA 0.096 4.566 4.470 0.000 0.000 0.214 107 S C 0.759 175.357 174.600 -0.004 0.000 0.980 107 S CA -0.178 58.020 58.200 -0.004 0.000 0.907 107 S CB -0.237 62.960 63.200 -0.004 0.000 0.790 107 S HN 0.709 nan 8.310 nan 0.000 0.510 108 D N 1.110 121.507 120.400 -0.004 0.000 2.414 108 D HA 0.256 4.896 4.640 0.000 0.000 0.259 108 D C 1.435 177.733 176.300 -0.004 0.000 1.269 108 D CA 0.070 54.068 54.000 -0.004 0.000 1.028 108 D CB 0.542 41.340 40.800 -0.003 0.000 1.093 108 D HN 0.066 nan 8.370 nan 0.000 0.545 109 A N 0.193 123.010 122.820 -0.004 0.000 1.877 109 A HA -0.206 4.114 4.320 0.000 0.000 0.216 109 A C 1.637 179.219 177.584 -0.003 0.000 1.186 109 A CA 1.649 53.684 52.037 -0.004 0.000 0.620 109 A CB -0.664 18.334 19.000 -0.004 0.000 0.822 109 A HN 0.596 nan 8.150 nan 0.000 0.443 110 D N -0.339 120.059 120.400 -0.003 0.000 2.311 110 D HA -0.064 4.576 4.640 0.000 0.000 0.212 110 D C 1.674 177.973 176.300 -0.003 0.000 0.972 110 D CA 1.298 55.297 54.000 -0.003 0.000 0.887 110 D CB 0.028 40.826 40.800 -0.003 0.000 0.915 110 D HN 0.413 nan 8.370 nan 0.000 0.497 111 S N -0.774 114.924 115.700 -0.003 0.000 3.325 111 S HA 0.448 4.918 4.470 0.000 0.000 0.174 111 S C 1.209 175.807 174.600 -0.003 0.000 0.791 111 S CA 0.414 58.612 58.200 -0.003 0.000 1.138 111 S CB 0.478 63.677 63.200 -0.003 0.000 0.696 111 S HN 0.120 nan 8.310 nan 0.000 0.698 112 A N 0.040 122.858 122.820 -0.003 0.000 2.431 112 A HA 0.501 4.821 4.320 0.000 0.000 0.239 112 A C 1.740 179.322 177.584 -0.004 0.000 1.230 112 A CA 0.797 52.831 52.037 -0.003 0.000 0.928 112 A CB -0.763 18.235 19.000 -0.003 0.000 1.006 112 A HN 0.680 nan 8.150 nan 0.000 0.520 113 G N 1.053 109.851 108.800 -0.004 0.000 2.596 113 G HA2 -0.342 3.618 3.960 0.000 0.000 0.223 113 G HA3 -0.342 3.618 3.960 0.000 0.000 0.223 113 G C 1.677 176.574 174.900 -0.004 0.000 1.120 113 G CA 1.675 46.772 45.100 -0.004 0.000 0.752 113 G HN 0.543 nan 8.290 nan 0.000 0.596 114 S N 0.797 116.494 115.700 -0.004 0.000 2.407 114 S HA -0.116 4.354 4.470 0.000 0.000 0.235 114 S C 2.121 176.718 174.600 -0.005 0.000 1.036 114 S CA 1.280 59.477 58.200 -0.004 0.000 1.013 114 S CB -0.295 62.902 63.200 -0.004 0.000 0.820 114 S HN 0.389 nan 8.310 nan 0.000 0.476 115 L N 0.488 121.708 121.223 -0.004 0.000 2.465 115 L HA 0.170 4.510 4.340 0.000 0.000 0.224 115 L C 0.441 177.308 176.870 -0.005 0.000 1.145 115 L CA 0.498 55.335 54.840 -0.004 0.000 0.834 115 L CB -0.468 41.589 42.059 -0.004 0.000 0.944 115 L HN 0.244 nan 8.230 nan 0.000 0.451 116 I N 0.585 121.152 120.570 -0.005 0.000 2.304 116 I HA 0.126 4.296 4.170 0.000 0.000 0.291 116 I C -0.068 176.046 176.117 -0.006 0.000 1.018 116 I CA -0.380 60.917 61.300 -0.005 0.000 1.260 116 I CB 1.078 39.075 38.000 -0.005 0.000 1.390 116 I HN 0.021 nan 8.210 nan 0.000 0.475 117 Q N 7.224 127.020 119.800 -0.006 0.000 2.349 117 Q HA 0.375 4.715 4.340 0.000 0.000 0.254 117 Q C -2.096 173.900 176.000 -0.008 0.000 0.980 117 Q CA -1.742 54.057 55.803 -0.007 0.000 0.924 117 Q CB 0.914 29.647 28.738 -0.007 0.000 1.209 117 Q HN 0.364 nan 8.270 nan 0.000 0.445 118 P HA 0.021 nan 4.420 nan 0.000 0.265 118 P C -0.291 177.003 177.300 -0.010 0.000 1.187 118 P CA 0.146 63.241 63.100 -0.009 0.000 0.766 118 P CB 0.471 32.165 31.700 -0.010 0.000 0.820 119 M N 3.019 122.613 119.600 -0.010 0.000 2.185 119 M HA 0.071 4.551 4.480 0.000 0.000 0.357 119 M C -0.196 176.097 176.300 -0.012 0.000 1.260 119 M CA -0.252 55.042 55.300 -0.010 0.000 1.124 119 M CB 0.503 33.097 32.600 -0.010 0.000 1.600 119 M HN 0.255 nan 8.290 nan 0.000 0.467 120 Q N 4.841 124.633 119.800 -0.013 0.000 2.279 120 Q HA 0.328 4.668 4.340 0.000 0.000 0.256 120 Q C -0.638 175.351 176.000 -0.017 0.000 0.937 120 Q CA -0.162 55.631 55.803 -0.016 0.000 0.933 120 Q CB 1.107 29.835 28.738 -0.017 0.000 1.189 120 Q HN 0.633 nan 8.270 nan 0.000 0.417 121 I N 5.578 126.137 120.570 -0.020 0.000 2.308 121 I HA 0.191 4.361 4.170 0.000 0.000 0.293 121 I C -1.795 174.307 176.117 -0.024 0.000 1.078 121 I CA -2.081 59.207 61.300 -0.020 0.000 1.292 121 I CB -0.083 37.905 38.000 -0.021 0.000 1.423 121 I HN 0.216 nan 8.210 nan 0.000 0.493 122 P HA 0.271 nan 4.420 nan 0.000 0.266 122 P C 0.345 177.628 177.300 -0.028 0.000 1.193 122 P CA 0.486 63.572 63.100 -0.023 0.000 0.770 122 P CB 0.482 32.172 31.700 -0.017 0.000 0.836 123 G N 1.076 109.856 108.800 -0.035 0.000 2.712 123 G HA2 -0.139 3.821 3.960 0.000 0.000 0.686 123 G HA3 -0.139 3.821 3.960 0.000 0.000 0.686 123 G C -1.003 173.859 174.900 -0.064 0.000 1.321 123 G CA -0.451 44.623 45.100 -0.043 0.000 0.813 123 G HN 0.762 nan 8.290 nan 0.000 0.599 124 I N 0.742 121.258 120.570 -0.089 0.000 2.441 124 I HA 0.677 4.847 4.170 0.000 0.000 0.295 124 I C 0.376 176.440 176.117 -0.088 0.000 0.994 124 I CA -1.553 59.666 61.300 -0.135 0.000 1.144 124 I CB 1.054 38.886 38.000 -0.280 0.000 1.314 124 I HN 0.555 nan 8.210 nan 0.000 0.445 125 I N 8.185 128.714 120.570 -0.069 0.000 2.329 125 I HA 0.157 4.327 4.170 0.000 0.000 0.295 125 I C 0.199 176.315 176.117 -0.002 0.000 1.109 125 I CA 0.120 61.402 61.300 -0.030 0.000 1.297 125 I CB 0.767 38.752 38.000 -0.025 0.000 1.433 125 I HN 0.622 nan 8.210 nan 0.000 0.509 126 M N 8.400 128.019 119.600 0.031 0.000 2.277 126 M HA 0.406 4.886 4.480 0.000 0.000 0.350 126 M C -2.100 174.212 176.300 0.019 0.000 1.180 126 M CA -1.318 54.026 55.300 0.073 0.000 1.103 126 M CB 1.129 33.795 32.600 0.110 0.000 1.577 126 M HN 0.261 nan 8.290 nan 0.000 0.459 127 P HA 0.261 nan 4.420 nan 0.000 0.277 127 P C -0.711 176.570 177.300 -0.033 0.000 1.276 127 P CA -0.451 62.645 63.100 -0.007 0.000 0.788 127 P CB 0.213 31.915 31.700 0.004 0.000 1.114 128 G N 0.229 109.018 108.800 -0.020 0.000 2.225 128 G HA2 0.233 4.193 3.960 0.000 0.000 0.245 128 G HA3 0.233 4.193 3.960 0.000 0.000 0.245 128 G C -0.765 174.107 174.900 -0.047 0.000 1.249 128 G CA -0.056 45.031 45.100 -0.021 0.000 0.919 128 G HN 0.350 nan 8.290 nan 0.000 0.486 129 L N 3.056 124.234 121.223 -0.075 0.000 2.257 129 L HA 0.379 4.719 4.340 0.000 0.000 0.290 129 L C 0.966 177.847 176.870 0.017 0.000 1.044 129 L CA -0.723 54.032 54.840 -0.142 0.000 0.810 129 L CB 1.099 43.032 42.059 -0.209 0.000 1.193 129 L HN 0.612 nan 8.230 nan 0.000 0.425 130 R N 3.950 124.551 120.500 0.168 0.000 2.594 130 R HA 0.204 4.544 4.340 0.000 0.000 0.272 130 R C -0.123 176.263 176.300 0.143 0.000 1.074 130 R CA -0.418 55.777 56.100 0.158 0.000 1.105 130 R CB 0.506 30.907 30.300 0.168 0.000 1.008 130 R HN 0.649 nan 8.270 nan 0.000 0.472 131 R N 4.679 125.220 120.500 0.069 0.000 2.234 131 R HA 0.186 4.526 4.340 0.000 0.000 0.324 131 R C -0.496 175.817 176.300 0.021 0.000 1.054 131 R CA -0.369 55.757 56.100 0.044 0.000 0.912 131 R CB 0.488 30.799 30.300 0.018 0.000 1.030 131 R HN 0.535 nan 8.270 nan 0.000 0.455 132 L N 4.691 125.925 121.223 0.019 0.000 2.349 132 L HA 0.328 4.668 4.340 0.000 0.000 0.275 132 L C 0.419 177.263 176.870 -0.043 0.000 1.115 132 L CA -0.070 54.758 54.840 -0.021 0.000 0.820 132 L CB 1.496 43.543 42.059 -0.020 0.000 1.135 132 L HN 0.892 nan 8.230 nan 0.000 0.445 133 T N -1.111 113.402 114.554 -0.070 0.000 2.565 133 T HA 0.510 4.860 4.350 0.000 0.000 0.253 133 T C 1.123 175.754 174.700 -0.116 0.000 0.868 133 T CA -0.583 61.461 62.100 -0.093 0.000 1.213 133 T CB 1.185 69.988 68.868 -0.109 0.000 1.518 133 T HN 0.478 nan 8.240 nan 0.000 0.474 134 I N -0.148 120.325 120.570 -0.162 0.000 4.672 134 I HA -0.444 3.726 4.170 0.000 0.000 0.049 134 I C 2.330 178.358 176.117 -0.149 0.000 0.624 134 I CA 2.349 63.534 61.300 -0.192 0.000 0.742 134 I CB -0.900 37.008 38.000 -0.153 0.000 0.689 134 I HN 0.776 nan 8.210 nan 0.000 0.160 135 R N 1.276 121.709 120.500 -0.112 0.000 2.133 135 R HA -0.231 4.109 4.340 0.000 0.000 0.247 135 R C 1.521 177.761 176.300 -0.100 0.000 1.151 135 R CA 2.556 58.597 56.100 -0.098 0.000 0.971 135 R CB -0.297 29.953 30.300 -0.083 0.000 0.866 135 R HN 0.540 nan 8.270 nan 0.000 0.447 136 D N 0.077 120.420 120.400 -0.096 0.000 2.371 136 D HA -0.059 4.581 4.640 0.000 0.000 0.221 136 D C 1.508 177.754 176.300 -0.089 0.000 0.986 136 D CA 0.704 54.653 54.000 -0.085 0.000 0.899 136 D CB 0.199 40.957 40.800 -0.071 0.000 0.902 136 D HN 0.393 nan 8.370 nan 0.000 0.530 137 L N -0.086 121.069 121.223 -0.114 0.000 2.446 137 L HA 0.134 4.474 4.340 0.000 0.000 0.219 137 L C 0.967 177.814 176.870 -0.038 0.000 1.116 137 L CA 0.265 55.047 54.840 -0.098 0.000 0.844 137 L CB 0.063 41.978 42.059 -0.241 0.000 0.970 137 L HN -0.137 nan 8.230 nan 0.000 0.457 138 L N -0.092 121.086 121.223 -0.076 0.000 2.375 138 L HA 0.553 4.893 4.340 0.000 0.000 0.268 138 L C 0.498 177.278 176.870 -0.151 0.000 1.058 138 L CA -0.703 54.077 54.840 -0.101 0.000 0.803 138 L CB 1.161 43.143 42.059 -0.128 0.000 1.212 138 L HN -0.094 nan 8.230 nan 0.000 0.451 139 A N 1.905 124.601 122.820 -0.207 0.000 2.407 139 A HA 0.433 4.753 4.320 0.000 0.000 0.248 139 A C -0.379 177.007 177.584 -0.331 0.000 1.082 139 A CA -0.148 51.743 52.037 -0.243 0.000 0.785 139 A CB 0.356 19.196 19.000 -0.267 0.000 1.020 139 A HN 0.771 nan 8.150 nan 0.000 0.489 140 Q N -0.171 119.441 119.800 -0.314 0.000 2.387 140 Q HA 0.681 5.021 4.340 0.000 0.000 0.273 140 Q C -0.094 175.637 176.000 -0.447 0.000 1.089 140 Q CA -0.558 55.027 55.803 -0.363 0.000 0.824 140 Q CB 2.584 31.192 28.738 -0.216 0.000 1.367 140 Q HN 1.008 nan 8.270 nan 0.000 0.443 141 G N 0.586 109.070 108.800 -0.527 0.000 2.623 141 G HA2 0.472 4.432 3.960 0.000 0.000 0.290 141 G HA3 0.472 4.432 3.960 0.000 0.000 0.290 141 G C -1.214 173.643 174.900 -0.072 0.000 1.437 141 G CA -0.779 44.050 45.100 -0.452 0.000 0.798 141 G HN 0.363 nan 8.290 nan 0.000 0.488 142 R N -0.827 119.753 120.500 0.135 0.000 2.606 142 R HA 0.889 5.229 4.340 0.000 0.000 0.249 142 R C -0.492 176.042 176.300 0.391 0.000 1.127 142 R CA -0.571 55.659 56.100 0.218 0.000 1.133 142 R CB 1.537 31.913 30.300 0.127 0.000 1.243 142 R HN 0.643 nan 8.270 nan 0.000 0.558 143 T N -1.212 113.479 114.554 0.229 0.000 2.800 143 T HA 0.112 4.462 4.350 0.000 0.000 0.327 143 T C -1.273 173.475 174.700 0.079 0.000 1.838 143 T CA -0.473 61.715 62.100 0.145 0.000 1.024 143 T CB 0.785 69.721 68.868 0.113 0.000 1.755 143 T HN 0.629 nan 8.240 nan 0.000 0.507 144 S N 0.700 116.421 115.700 0.035 0.000 2.977 144 S HA 0.531 5.001 4.470 0.000 0.000 0.250 144 S C 0.135 174.738 174.600 0.005 0.000 1.005 144 S CA -0.073 58.142 58.200 0.024 0.000 1.081 144 S CB 0.438 63.651 63.200 0.022 0.000 1.018 144 S HN 0.765 nan 8.310 nan 0.000 0.539 145 S N 2.004 117.700 115.700 -0.007 0.000 2.806 145 S HA 0.544 5.014 4.470 0.000 0.000 0.315 145 S C 0.167 174.760 174.600 -0.012 0.000 1.127 145 S CA -0.434 57.754 58.200 -0.020 0.000 0.918 145 S CB 1.058 64.229 63.200 -0.048 0.000 1.240 145 S HN 0.402 nan 8.310 nan 0.000 0.552 146 N N 0.937 119.628 118.700 -0.016 0.000 2.238 146 N HA 0.441 5.181 4.740 0.000 0.000 0.222 146 N C -0.490 175.012 175.510 -0.012 0.000 1.133 146 N CA 0.216 53.262 53.050 -0.006 0.000 0.854 146 N CB 0.436 38.921 38.487 -0.004 0.000 1.041 146 N HN 0.797 nan 8.380 nan 0.000 0.510 147 A N -0.202 122.599 122.820 -0.032 0.000 2.571 147 A HA 0.481 4.801 4.320 0.000 0.000 0.296 147 A C -1.979 175.550 177.584 -0.091 0.000 1.005 147 A CA -0.826 51.186 52.037 -0.042 0.000 0.682 147 A CB 0.188 19.169 19.000 -0.031 0.000 1.292 147 A HN 0.115 nan 8.150 nan 0.000 0.420 148 L N 0.874 122.033 121.223 -0.106 0.000 2.334 148 L HA 0.743 5.083 4.340 0.000 0.000 0.273 148 L C 0.106 176.921 176.870 -0.091 0.000 1.013 148 L CA -0.497 54.239 54.840 -0.173 0.000 0.816 148 L CB 2.073 43.914 42.059 -0.362 0.000 1.278 148 L HN 0.890 nan 8.230 nan 0.000 0.431 149 E N 2.228 122.360 120.200 -0.113 0.000 2.218 149 E HA 0.425 4.775 4.350 0.000 0.000 0.263 149 E C -1.834 174.716 176.600 -0.084 0.000 0.879 149 E CA -0.566 55.749 56.400 -0.142 0.000 0.762 149 E CB 1.447 31.068 29.700 -0.131 0.000 1.166 149 E HN 0.429 nan 8.360 nan 0.000 0.415 150 Y N 0.743 120.963 120.300 -0.133 0.000 2.570 150 Y HA 0.759 5.309 4.550 0.000 0.000 0.345 150 Y C -1.230 174.604 175.900 -0.111 0.000 1.014 150 Y CA -1.254 56.747 58.100 -0.165 0.000 1.063 150 Y CB 1.039 39.333 38.460 -0.277 0.000 1.272 150 Y HN 0.061 nan 8.280 nan 0.000 0.477 151 V N 2.845 122.801 119.914 0.071 0.000 2.540 151 V HA 0.667 4.787 4.120 0.000 0.000 0.302 151 V C -0.509 175.670 176.094 0.142 0.000 1.035 151 V CA -0.935 61.398 62.300 0.056 0.000 0.873 151 V CB 1.504 33.338 31.823 0.019 0.000 0.992 151 V HN 0.946 nan 8.190 nan 0.000 0.428 152 R N 2.281 122.883 120.500 0.171 0.000 2.807 152 R HA 0.672 5.012 4.340 0.000 0.000 0.276 152 R C -0.576 175.831 176.300 0.177 0.000 0.979 152 R CA -0.790 55.420 56.100 0.182 0.000 0.928 152 R CB 2.304 32.705 30.300 0.168 0.000 1.191 152 R HN 0.702 nan 8.270 nan 0.000 0.471 153 E N 1.203 121.461 120.200 0.097 0.000 2.360 153 E HA -0.032 4.318 4.350 0.000 0.000 0.269 153 E C -0.509 176.008 176.600 -0.138 0.000 1.022 153 E CA -0.073 56.208 56.400 -0.199 0.000 0.887 153 E CB 1.224 30.811 29.700 -0.188 0.000 0.990 153 E HN 0.699 nan 8.360 nan 0.000 0.426 154 E N 2.809 122.873 120.200 -0.227 0.000 2.225 154 E HA 0.136 4.486 4.350 0.000 0.000 0.202 154 E C -0.673 175.876 176.600 -0.085 0.000 0.987 154 E CA 0.280 56.619 56.400 -0.102 0.000 1.010 154 E CB 0.472 30.126 29.700 -0.076 0.000 1.464 154 E HN 0.337 nan 8.360 nan 0.000 0.508 155 V N 2.639 122.490 119.914 -0.105 0.000 2.334 155 V HA 0.299 4.419 4.120 0.000 0.000 0.281 155 V C -0.789 175.311 176.094 0.010 0.000 1.016 155 V CA -0.696 61.585 62.300 -0.031 0.000 0.832 155 V CB 1.016 32.829 31.823 -0.017 0.000 0.999 155 V HN 0.237 nan 8.190 nan 0.000 0.439 156 F N 4.739 124.618 119.950 -0.118 0.000 2.350 156 F HA 0.495 5.022 4.527 0.000 0.000 0.365 156 F C 0.655 176.419 175.800 -0.060 0.000 1.122 156 F CA -0.999 56.941 58.000 -0.100 0.000 1.139 156 F CB 0.860 39.811 39.000 -0.082 0.000 1.220 156 F HN 0.505 nan 8.300 nan 0.000 0.499 157 T N 4.768 119.594 114.554 0.453 0.000 2.891 157 T HA 0.100 4.450 4.350 0.000 0.000 0.315 157 T C 0.018 174.903 174.700 0.307 0.000 1.054 157 T CA -0.533 61.704 62.100 0.229 0.000 0.958 157 T CB -0.447 68.493 68.868 0.120 0.000 1.008 157 T HN 0.527 nan 8.240 nan 0.000 0.521 158 N N 3.134 121.868 118.700 0.056 0.000 2.521 158 N HA 0.128 4.868 4.740 0.000 0.000 0.236 158 N C 0.461 175.962 175.510 -0.014 0.000 1.067 158 N CA -0.451 52.583 53.050 -0.026 0.000 0.939 158 N CB 0.239 38.367 38.487 -0.597 0.000 1.201 158 N HN 0.234 nan 8.380 nan 0.000 0.511 159 N N 1.777 120.511 118.700 0.057 0.000 2.314 159 N HA 0.091 4.831 4.740 0.000 0.000 0.200 159 N C -0.245 175.277 175.510 0.021 0.000 1.135 159 N CA -0.072 52.994 53.050 0.026 0.000 0.835 159 N CB 0.262 38.770 38.487 0.036 0.000 0.989 159 N HN 0.608 nan 8.380 nan 0.000 0.478 160 A N 0.507 123.343 122.820 0.026 0.000 2.587 160 A HA 0.054 4.374 4.320 0.000 0.000 0.235 160 A C 0.542 178.127 177.584 0.003 0.000 1.044 160 A CA 0.659 52.709 52.037 0.022 0.000 0.754 160 A CB 0.350 19.363 19.000 0.022 0.000 0.968 160 A HN 0.277 nan 8.150 nan 0.000 0.509 161 D N 0.216 120.620 120.400 0.006 0.000 3.103 161 D HA 0.396 5.036 4.640 0.000 0.000 0.337 161 D C -1.360 174.942 176.300 0.002 0.000 1.356 161 D CA -0.277 53.722 54.000 -0.000 0.000 0.951 161 D CB 1.495 42.295 40.800 -0.001 0.000 1.438 161 D HN 0.329 nan 8.370 nan 0.000 0.562 162 V N 1.262 121.176 119.914 -0.000 0.000 2.481 162 V HA 0.496 4.616 4.120 0.000 0.000 0.286 162 V C 0.070 176.165 176.094 0.002 0.000 1.042 162 V CA -0.499 61.801 62.300 0.001 0.000 0.928 162 V CB 1.405 33.227 31.823 -0.002 0.000 0.986 162 V HN 0.306 nan 8.190 nan 0.000 0.462 163 V N 3.359 123.275 119.914 0.004 0.000 2.656 163 V HA 0.766 4.886 4.120 0.000 0.000 0.307 163 V C 0.492 176.588 176.094 0.003 0.000 1.051 163 V CA -0.557 61.745 62.300 0.004 0.000 0.893 163 V CB 1.765 33.592 31.823 0.006 0.000 0.999 163 V HN 1.054 nan 8.190 nan 0.000 0.426 164 A N 2.878 125.700 122.820 0.003 0.000 2.292 164 A HA 0.465 4.785 4.320 0.000 0.000 0.265 164 A C 0.264 177.850 177.584 0.003 0.000 1.133 164 A CA -0.162 51.876 52.037 0.002 0.000 0.807 164 A CB 0.208 19.210 19.000 0.002 0.000 1.102 164 A HN 0.900 nan 8.150 nan 0.000 0.502 165 E N -0.721 119.480 120.200 0.003 0.000 2.343 165 E HA 0.293 4.643 4.350 0.000 0.000 0.269 165 E C -0.263 176.339 176.600 0.003 0.000 1.047 165 E CA -0.165 56.237 56.400 0.003 0.000 0.874 165 E CB 0.241 29.942 29.700 0.002 0.000 1.033 165 E HN 0.549 nan 8.360 nan 0.000 0.409 166 K N -0.505 119.896 120.400 0.003 0.000 3.495 166 K HA -0.264 4.056 4.320 0.000 0.000 0.315 166 K C -0.404 176.198 176.600 0.003 0.000 1.301 166 K CA 0.687 56.976 56.287 0.003 0.000 0.985 166 K CB -1.576 30.925 32.500 0.002 0.000 1.244 166 K HN 0.511 nan 8.250 nan 0.000 0.433 167 A N 1.052 123.874 122.820 0.004 0.000 2.286 167 A HA 0.511 4.831 4.320 0.000 0.000 0.286 167 A C 0.074 177.661 177.584 0.005 0.000 1.097 167 A CA -0.579 51.461 52.037 0.004 0.000 0.821 167 A CB 0.633 19.636 19.000 0.004 0.000 1.076 167 A HN 0.260 nan 8.150 nan 0.000 0.490 168 L N 1.690 122.916 121.223 0.005 0.000 2.369 168 L HA 0.194 4.534 4.340 0.000 0.000 0.279 168 L C 0.249 177.123 176.870 0.008 0.000 1.108 168 L CA -0.182 54.662 54.840 0.006 0.000 0.852 168 L CB 0.310 42.373 42.059 0.006 0.000 1.169 168 L HN 0.783 nan 8.230 nan 0.000 0.452 169 K N 5.269 125.675 120.400 0.010 0.000 2.230 169 K HA 0.241 4.561 4.320 0.000 0.000 0.253 169 K C -2.252 174.356 176.600 0.014 0.000 1.008 169 K CA -0.987 55.308 56.287 0.012 0.000 0.910 169 K CB 0.171 32.680 32.500 0.014 0.000 0.994 169 K HN 0.458 nan 8.250 nan 0.000 0.495 170 P HA 0.139 nan 4.420 nan 0.000 0.286 170 P C -1.410 175.907 177.300 0.028 0.000 1.261 170 P CA -0.549 62.563 63.100 0.021 0.000 0.821 170 P CB 0.979 32.692 31.700 0.021 0.000 1.013 171 E N 1.161 121.378 120.200 0.028 0.000 2.204 171 E HA 0.490 4.840 4.350 0.000 0.000 0.276 171 E C -0.838 175.791 176.600 0.048 0.000 0.974 171 E CA -0.497 55.923 56.400 0.033 0.000 0.815 171 E CB 0.744 30.459 29.700 0.025 0.000 1.119 171 E HN 0.322 nan 8.360 nan 0.000 0.393 172 S N 2.430 118.166 115.700 0.059 0.000 2.709 172 S HA 0.509 4.979 4.470 0.000 0.000 0.302 172 S C -1.285 173.350 174.600 0.059 0.000 1.127 172 S CA -0.825 57.430 58.200 0.092 0.000 0.905 172 S CB 1.681 64.977 63.200 0.160 0.000 1.151 172 S HN 0.630 nan 8.310 nan 0.000 0.510 173 D N -0.032 120.406 120.400 0.063 0.000 2.599 173 D HA 0.572 5.212 4.640 0.000 0.000 0.252 173 D C -1.618 174.639 176.300 -0.073 0.000 1.232 173 D CA -0.318 53.684 54.000 0.003 0.000 0.819 173 D CB 1.704 42.516 40.800 0.021 0.000 1.401 173 D HN 0.450 nan 8.370 nan 0.000 0.429 174 I N 0.610 121.115 120.570 -0.108 0.000 2.722 174 I HA 0.307 4.477 4.170 0.000 0.000 0.295 174 I C -0.427 175.556 176.117 -0.224 0.000 1.161 174 I CA -0.579 60.566 61.300 -0.258 0.000 1.032 174 I CB 2.520 40.310 38.000 -0.349 0.000 1.244 174 I HN 0.082 nan 8.210 nan 0.000 0.421 175 T N 4.561 118.866 114.554 -0.415 0.000 2.856 175 T HA 0.717 5.067 4.350 0.000 0.000 0.283 175 T C -0.907 173.442 174.700 -0.585 0.000 1.008 175 T CA -0.425 61.511 62.100 -0.273 0.000 0.997 175 T CB 1.224 70.014 68.868 -0.131 0.000 0.992 175 T HN 0.175 nan 8.240 nan 0.000 0.454 176 F N 0.617 120.555 119.950 -0.020 0.000 2.565 176 F HA 0.624 5.151 4.527 0.000 0.000 0.313 176 F C 0.403 176.190 175.800 -0.023 0.000 1.091 176 F CA -0.903 57.086 58.000 -0.019 0.000 0.915 176 F CB 2.167 41.150 39.000 -0.029 0.000 1.208 176 F HN 0.403 nan 8.300 nan 0.000 0.453 177 S N 1.267 117.052 115.700 0.142 0.000 2.532 177 S HA 0.527 4.997 4.470 0.000 0.000 0.301 177 S C -0.949 173.660 174.600 0.014 0.000 1.083 177 S CA -1.024 57.208 58.200 0.054 0.000 1.025 177 S CB 2.019 65.231 63.200 0.022 0.000 1.056 177 S HN 0.556 nan 8.310 nan 0.000 0.494 178 K N 1.770 122.144 120.400 -0.043 0.000 2.182 178 K HA 0.377 4.697 4.320 0.000 0.000 0.262 178 K C -1.149 175.328 176.600 -0.203 0.000 0.957 178 K CA -0.573 55.643 56.287 -0.119 0.000 0.842 178 K CB 0.631 33.073 32.500 -0.097 0.000 1.099 178 K HN 0.457 nan 8.250 nan 0.000 0.438 179 Q N 1.867 121.417 119.800 -0.416 0.000 2.375 179 Q HA 0.332 4.672 4.340 0.000 0.000 0.271 179 Q C -1.099 174.551 176.000 -0.585 0.000 1.074 179 Q CA -0.653 54.833 55.803 -0.528 0.000 0.808 179 Q CB 2.476 30.767 28.738 -0.744 0.000 1.327 179 Q HN 0.653 nan 8.270 nan 0.000 0.441 180 T N 1.054 115.434 114.554 -0.291 0.000 2.823 180 T HA 0.770 5.120 4.350 0.000 0.000 0.279 180 T C -0.965 173.715 174.700 -0.034 0.000 0.998 180 T CA -0.534 61.468 62.100 -0.165 0.000 0.994 180 T CB 1.337 70.146 68.868 -0.098 0.000 0.960 180 T HN 0.573 nan 8.240 nan 0.000 0.448 181 A N 3.816 126.658 122.820 0.038 0.000 2.375 181 A HA 0.624 4.944 4.320 0.000 0.000 0.291 181 A C -0.121 177.498 177.584 0.060 0.000 1.160 181 A CA -0.933 51.175 52.037 0.118 0.000 0.747 181 A CB 0.648 19.799 19.000 0.252 0.000 1.170 181 A HN 0.744 nan 8.150 nan 0.000 0.458 182 N N 0.710 119.441 118.700 0.052 0.000 2.467 182 N HA 0.351 5.091 4.740 0.000 0.000 0.262 182 N C -0.325 175.211 175.510 0.043 0.000 1.234 182 N CA -0.104 52.965 53.050 0.032 0.000 0.952 182 N CB 1.584 40.088 38.487 0.027 0.000 1.158 182 N HN 0.336 nan 8.380 nan 0.000 0.463 183 V N 2.031 121.964 119.914 0.031 0.000 2.439 183 V HA 0.268 4.388 4.120 0.000 0.000 0.282 183 V C 0.503 176.619 176.094 0.036 0.000 1.039 183 V CA -0.394 61.930 62.300 0.040 0.000 0.913 183 V CB 1.190 33.033 31.823 0.033 0.000 0.983 183 V HN 0.496 nan 8.190 nan 0.000 0.460 184 K N 2.126 122.549 120.400 0.040 0.000 2.312 184 K HA 0.709 5.029 4.320 0.000 0.000 0.236 184 K C -0.561 176.057 176.600 0.029 0.000 1.079 184 K CA -0.689 55.617 56.287 0.032 0.000 0.900 184 K CB 1.932 34.450 32.500 0.031 0.000 1.297 184 K HN 0.608 nan 8.250 nan 0.000 0.498 185 T N 1.217 115.786 114.554 0.025 0.000 2.881 185 T HA 0.563 4.913 4.350 0.000 0.000 0.291 185 T C -0.088 174.624 174.700 0.020 0.000 0.990 185 T CA -0.559 61.556 62.100 0.026 0.000 0.976 185 T CB 0.631 69.517 68.868 0.031 0.000 0.970 185 T HN 0.291 nan 8.240 nan 0.000 0.438 186 I N 2.570 123.147 120.570 0.011 0.000 2.441 186 I HA 0.873 5.043 4.170 0.000 0.000 0.295 186 I C 0.112 176.229 176.117 0.001 0.000 0.994 186 I CA -0.778 60.516 61.300 -0.010 0.000 1.144 186 I CB 1.669 39.644 38.000 -0.041 0.000 1.314 186 I HN 0.806 nan 8.210 nan 0.000 0.445 187 A N 4.514 127.336 122.820 0.004 0.000 2.522 187 A HA 0.754 5.074 4.320 0.000 0.000 0.291 187 A C -1.536 176.142 177.584 0.157 0.000 1.039 187 A CA -0.618 51.466 52.037 0.078 0.000 0.643 187 A CB 1.472 20.552 19.000 0.133 0.000 1.310 187 A HN 1.000 nan 8.150 nan 0.000 0.436 188 H N -1.423 117.697 119.070 0.084 0.000 3.037 188 H HA 0.769 5.325 4.556 0.000 0.000 0.336 188 H C -1.377 174.029 175.328 0.130 0.000 1.323 188 H CA -0.994 55.081 56.048 0.045 0.000 1.159 188 H CB 1.152 30.874 29.762 -0.066 0.000 1.882 188 H HN 1.324 nan 8.280 nan 0.000 0.535 189 W N 0.835 122.130 121.300 -0.007 0.000 3.029 189 W HA 0.704 5.364 4.660 0.000 0.000 0.339 189 W C -2.173 174.278 176.519 -0.113 0.000 1.198 189 W CA -1.283 56.013 57.345 -0.082 0.000 1.148 189 W CB 0.933 30.384 29.460 -0.014 0.000 1.451 189 W HN 0.460 nan 8.180 nan 0.000 0.564 190 V N 1.473 121.451 119.914 0.106 0.000 2.709 190 V HA 0.310 4.430 4.120 0.000 0.000 0.308 190 V C -0.616 175.619 176.094 0.235 0.000 1.062 190 V CA -0.753 61.546 62.300 -0.001 0.000 0.901 190 V CB 1.798 33.581 31.823 -0.066 0.000 1.003 190 V HN 0.620 nan 8.190 nan 0.000 0.425 191 Q N 2.154 122.087 119.800 0.220 0.000 2.333 191 Q HA 0.777 5.117 4.340 0.000 0.000 0.265 191 Q C -0.692 175.384 176.000 0.126 0.000 0.989 191 Q CA -0.372 55.584 55.803 0.255 0.000 0.842 191 Q CB 1.792 30.757 28.738 0.377 0.000 1.262 191 Q HN 0.991 nan 8.270 nan 0.000 0.451 192 A N 2.465 125.346 122.820 0.100 0.000 2.454 192 A HA 0.614 4.934 4.320 0.000 0.000 0.302 192 A C -0.737 176.882 177.584 0.058 0.000 1.079 192 A CA -0.646 51.431 52.037 0.067 0.000 0.731 192 A CB 1.926 20.960 19.000 0.056 0.000 1.299 192 A HN 0.656 nan 8.150 nan 0.000 0.413 193 S N -0.011 115.714 115.700 0.043 0.000 2.562 193 S HA 0.115 4.585 4.470 0.000 0.000 0.281 193 S C 1.298 175.917 174.600 0.031 0.000 1.333 193 S CA 0.087 58.307 58.200 0.034 0.000 1.052 193 S CB 0.436 63.650 63.200 0.024 0.000 0.884 193 S HN 0.790 nan 8.310 nan 0.000 0.506 194 R N 2.686 123.202 120.500 0.028 0.000 2.096 194 R HA -0.128 4.212 4.340 0.000 0.000 0.235 194 R C 2.127 178.439 176.300 0.019 0.000 1.127 194 R CA 2.021 58.137 56.100 0.026 0.000 0.968 194 R CB -0.307 30.006 30.300 0.022 0.000 0.861 194 R HN 0.793 nan 8.270 nan 0.000 0.440 195 Q N -0.259 119.548 119.800 0.012 0.000 1.993 195 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 195 Q C 2.149 178.155 176.000 0.010 0.000 0.984 195 Q CA 2.136 57.944 55.803 0.007 0.000 0.837 195 Q CB -0.247 28.492 28.738 0.003 0.000 0.902 195 Q HN 0.130 nan 8.270 nan 0.000 0.423 196 V N 0.608 120.529 119.914 0.012 0.000 2.277 196 V HA -0.359 3.761 4.120 0.000 0.000 0.253 196 V C 2.191 178.294 176.094 0.014 0.000 1.067 196 V CA 1.885 64.192 62.300 0.011 0.000 1.047 196 V CB -0.667 31.165 31.823 0.015 0.000 0.649 196 V HN 0.469 nan 8.190 nan 0.000 0.447 197 M N -0.486 119.127 119.600 0.022 0.000 2.279 197 M HA -0.147 4.333 4.480 0.000 0.000 0.264 197 M C 1.783 178.095 176.300 0.021 0.000 1.062 197 M CA 1.551 56.867 55.300 0.026 0.000 1.099 197 M CB -1.158 31.462 32.600 0.033 0.000 1.394 197 M HN 0.443 nan 8.290 nan 0.000 0.426 198 D N -0.086 120.324 120.400 0.016 0.000 2.277 198 D HA -0.047 4.593 4.640 0.000 0.000 0.209 198 D C 1.261 177.566 176.300 0.008 0.000 0.970 198 D CA 0.694 54.702 54.000 0.013 0.000 0.874 198 D CB 0.004 40.812 40.800 0.012 0.000 0.982 198 D HN 0.283 nan 8.370 nan 0.000 0.504 199 D N 0.464 120.868 120.400 0.005 0.000 2.317 199 D HA 0.052 4.692 4.640 0.000 0.000 0.211 199 D C 0.470 176.768 176.300 -0.003 0.000 0.966 199 D CA 0.408 54.408 54.000 0.000 0.000 0.876 199 D CB 0.408 41.208 40.800 -0.001 0.000 0.927 199 D HN 0.025 nan 8.370 nan 0.000 0.519 200 A N 0.842 123.661 122.820 -0.001 0.000 2.893 200 A HA 0.449 4.769 4.320 0.000 0.000 0.333 200 A C -1.836 175.749 177.584 0.001 0.000 1.152 200 A CA -1.187 50.846 52.037 -0.007 0.000 0.782 200 A CB 1.117 20.109 19.000 -0.015 0.000 1.108 200 A HN -0.184 nan 8.150 nan 0.000 0.469 201 P HA -0.286 nan 4.420 nan 0.000 0.218 201 P C 1.543 178.854 177.300 0.018 0.000 1.165 201 P CA 2.341 65.447 63.100 0.010 0.000 0.922 201 P CB -0.141 31.563 31.700 0.006 0.000 0.794 202 M N -2.362 117.246 119.600 0.013 0.000 2.686 202 M HA 0.099 4.579 4.480 0.000 0.000 0.246 202 M C 1.582 177.912 176.300 0.050 0.000 1.096 202 M CA 1.216 56.532 55.300 0.027 0.000 1.076 202 M CB -1.870 30.739 32.600 0.014 0.000 1.504 202 M HN -0.150 nan 8.290 nan 0.000 0.524 203 L N 0.741 121.985 121.223 0.035 0.000 2.131 203 L HA -0.148 4.192 4.340 0.000 0.000 0.210 203 L C 2.487 179.423 176.870 0.110 0.000 1.092 203 L CA 1.969 56.846 54.840 0.061 0.000 0.759 203 L CB -0.857 41.221 42.059 0.033 0.000 0.903 203 L HN 0.622 nan 8.230 nan 0.000 0.435 204 Q N -1.001 118.845 119.800 0.077 0.000 1.990 204 Q HA -0.187 4.153 4.340 0.000 0.000 0.200 204 Q C 2.157 178.205 176.000 0.081 0.000 0.980 204 Q CA 2.186 58.032 55.803 0.071 0.000 0.832 204 Q CB -0.088 28.680 28.738 0.050 0.000 0.897 204 Q HN 0.618 nan 8.270 nan 0.000 0.427 205 S N 0.047 115.794 115.700 0.078 0.000 2.389 205 S HA -0.255 4.215 4.470 0.000 0.000 0.231 205 S C 1.573 176.232 174.600 0.098 0.000 1.052 205 S CA 1.702 59.946 58.200 0.074 0.000 1.053 205 S CB -0.690 62.552 63.200 0.070 0.000 0.886 205 S HN 0.509 nan 8.310 nan 0.000 0.456 206 Y N 1.918 122.219 120.300 0.002 0.000 2.133 206 Y HA -0.046 4.504 4.550 0.000 0.000 0.287 206 Y C 2.025 177.926 175.900 0.002 0.000 1.134 206 Y CA 1.111 59.209 58.100 -0.003 0.000 1.133 206 Y CB -0.465 37.990 38.460 -0.008 0.000 0.987 206 Y HN 0.151 nan 8.280 nan 0.000 0.502 207 I N 0.526 121.153 120.570 0.095 0.000 2.315 207 I HA -0.388 3.782 4.170 0.000 0.000 0.251 207 I C 2.145 178.226 176.117 -0.059 0.000 1.125 207 I CA 1.439 62.739 61.300 -0.001 0.000 1.392 207 I CB -0.528 37.506 38.000 0.057 0.000 1.065 207 I HN 0.413 nan 8.210 nan 0.000 0.424 208 N N 1.106 119.791 118.700 -0.025 0.000 2.051 208 N HA -0.156 4.584 4.740 0.000 0.000 0.192 208 N C 1.482 176.970 175.510 -0.037 0.000 1.049 208 N CA 1.397 54.438 53.050 -0.014 0.000 0.845 208 N CB -0.434 38.059 38.487 0.010 0.000 1.031 208 N HN 0.379 nan 8.380 nan 0.000 0.425 209 N N 1.148 119.806 118.700 -0.070 0.000 2.334 209 N HA -0.154 4.586 4.740 0.000 0.000 0.187 209 N C 1.692 177.135 175.510 -0.111 0.000 1.016 209 N CA 0.788 53.789 53.050 -0.081 0.000 0.879 209 N CB -0.184 38.236 38.487 -0.112 0.000 0.965 209 N HN 0.201 nan 8.380 nan 0.000 0.438 210 R N 0.444 120.821 120.500 -0.205 0.000 2.100 210 R HA 0.231 4.571 4.340 0.000 0.000 0.220 210 R C 2.189 178.508 176.300 0.032 0.000 1.091 210 R CA 0.419 56.411 56.100 -0.179 0.000 0.986 210 R CB -0.184 29.892 30.300 -0.374 0.000 0.888 210 R HN 0.162 nan 8.270 nan 0.000 0.444 211 L N -0.691 120.545 121.223 0.022 0.000 2.068 211 L HA -0.091 4.249 4.340 0.000 0.000 0.204 211 L C 2.142 179.154 176.870 0.236 0.000 1.076 211 L CA 0.737 55.657 54.840 0.134 0.000 0.753 211 L CB -0.375 41.680 42.059 -0.008 0.000 0.910 211 L HN 0.192 nan 8.230 nan 0.000 0.439 212 M N -0.716 118.962 119.600 0.130 0.000 2.089 212 M HA -0.303 4.177 4.480 0.000 0.000 0.257 212 M C 2.378 178.743 176.300 0.108 0.000 1.071 212 M CA 2.072 57.434 55.300 0.104 0.000 1.096 212 M CB -1.078 31.563 32.600 0.069 0.000 1.330 212 M HN 0.238 nan 8.290 nan 0.000 0.403 213 Y N 0.533 120.829 120.300 -0.007 0.000 2.092 213 Y HA -0.087 4.463 4.550 0.000 0.000 0.282 213 Y C 2.361 178.250 175.900 -0.019 0.000 1.126 213 Y CA 2.097 60.183 58.100 -0.023 0.000 1.111 213 Y CB -1.088 37.345 38.460 -0.044 0.000 0.987 213 Y HN 0.251 nan 8.280 nan 0.000 0.489 214 G N 0.937 109.754 108.800 0.028 0.000 2.505 214 G HA2 -0.358 3.602 3.960 0.000 0.000 0.220 214 G HA3 -0.358 3.602 3.960 0.000 0.000 0.220 214 G C 1.649 176.405 174.900 -0.241 0.000 1.145 214 G CA 1.371 46.409 45.100 -0.104 0.000 0.761 214 G HN 0.494 nan 8.290 nan 0.000 0.571 215 L N 1.291 122.399 121.223 -0.191 0.000 1.961 215 L HA 0.104 4.444 4.340 0.000 0.000 0.210 215 L C 3.131 179.883 176.870 -0.195 0.000 1.072 215 L CA 2.530 57.221 54.840 -0.249 0.000 0.749 215 L CB -0.822 41.175 42.059 -0.103 0.000 0.889 215 L HN 0.232 nan 8.230 nan 0.000 0.432 216 A N -0.901 121.825 122.820 -0.155 0.000 2.084 216 A HA -0.210 4.110 4.320 0.000 0.000 0.221 216 A C 2.339 179.790 177.584 -0.222 0.000 1.161 216 A CA 2.021 53.966 52.037 -0.153 0.000 0.653 216 A CB -0.957 17.979 19.000 -0.107 0.000 0.802 216 A HN 0.582 nan 8.150 nan 0.000 0.457 217 L N -1.157 119.865 121.223 -0.335 0.000 2.068 217 L HA -0.086 4.254 4.340 0.000 0.000 0.204 217 L C 2.297 179.037 176.870 -0.217 0.000 1.076 217 L CA 1.200 55.829 54.840 -0.352 0.000 0.753 217 L CB -0.199 41.554 42.059 -0.511 0.000 0.910 217 L HN 0.209 nan 8.230 nan 0.000 0.439 218 K N -0.141 120.139 120.400 -0.201 0.000 2.283 218 K HA -0.203 4.117 4.320 0.000 0.000 0.202 218 K C 1.742 178.272 176.600 -0.115 0.000 1.048 218 K CA 0.864 57.063 56.287 -0.146 0.000 0.948 218 K CB -0.022 32.385 32.500 -0.155 0.000 0.742 218 K HN 0.453 nan 8.250 nan 0.000 0.458 219 E N 1.485 121.611 120.200 -0.123 0.000 2.051 219 E HA -0.191 4.159 4.350 0.000 0.000 0.192 219 E C 1.677 178.229 176.600 -0.079 0.000 0.991 219 E CA 1.007 57.354 56.400 -0.089 0.000 0.799 219 E CB 0.173 29.821 29.700 -0.087 0.000 0.748 219 E HN 0.237 nan 8.360 nan 0.000 0.449 220 E N -0.191 119.950 120.200 -0.098 0.000 2.049 220 E HA -0.206 4.144 4.350 0.000 0.000 0.198 220 E C 2.043 178.602 176.600 -0.068 0.000 1.007 220 E CA 1.106 57.453 56.400 -0.087 0.000 0.809 220 E CB -0.442 29.196 29.700 -0.103 0.000 0.749 220 E HN 0.454 nan 8.360 nan 0.000 0.450 221 G N 1.463 110.219 108.800 -0.074 0.000 2.649 221 G HA2 -0.347 3.613 3.960 0.000 0.000 0.220 221 G HA3 -0.347 3.613 3.960 0.000 0.000 0.220 221 G C 1.488 176.368 174.900 -0.034 0.000 1.189 221 G CA 1.149 46.216 45.100 -0.055 0.000 0.777 221 G HN 0.197 nan 8.290 nan 0.000 0.602 222 Q N 0.215 119.997 119.800 -0.030 0.000 1.942 222 Q HA -0.005 4.335 4.340 0.000 0.000 0.203 222 Q C 2.932 178.939 176.000 0.011 0.000 0.987 222 Q CA 1.039 56.839 55.803 -0.006 0.000 0.844 222 Q CB -0.952 27.784 28.738 -0.004 0.000 0.911 222 Q HN 0.536 nan 8.270 nan 0.000 0.423 223 L N 0.388 121.613 121.223 0.003 0.000 2.113 223 L HA -0.273 4.067 4.340 0.000 0.000 0.221 223 L C 2.449 179.340 176.870 0.036 0.000 1.084 223 L CA 1.243 56.094 54.840 0.017 0.000 0.787 223 L CB -0.622 41.424 42.059 -0.021 0.000 0.893 223 L HN 0.252 nan 8.230 nan 0.000 0.440 224 L N -0.532 120.694 121.223 0.005 0.000 2.208 224 L HA 0.041 4.381 4.340 0.000 0.000 0.196 224 L C 0.872 177.751 176.870 0.014 0.000 1.130 224 L CA 1.220 56.064 54.840 0.007 0.000 0.791 224 L CB -0.276 41.768 42.059 -0.025 0.000 0.969 224 L HN 0.317 nan 8.230 nan 0.000 0.468 225 N N 1.442 120.142 118.700 -0.000 0.000 3.331 225 N HA 0.094 4.834 4.740 0.000 0.000 0.303 225 N C 0.558 176.070 175.510 0.004 0.000 1.326 225 N CA 0.288 53.337 53.050 -0.001 0.000 1.207 225 N CB 0.292 38.775 38.487 -0.007 0.000 1.477 225 N HN 0.374 nan 8.380 nan 0.000 0.541 226 G N 0.497 109.307 108.800 0.016 0.000 2.313 226 G HA2 -0.132 3.828 3.960 0.000 0.000 0.283 226 G HA3 -0.132 3.828 3.960 0.000 0.000 0.283 226 G C 0.468 175.376 174.900 0.014 0.000 1.476 226 G CA 0.725 45.840 45.100 0.025 0.000 1.054 226 G HN 0.350 nan 8.290 nan 0.000 0.550 227 D N -4.849 115.562 120.400 0.018 0.000 1.671 227 D HA 0.102 4.742 4.640 0.000 0.000 0.578 227 D C 1.544 177.853 176.300 0.014 0.000 1.050 227 D CA 1.473 55.480 54.000 0.011 0.000 1.185 227 D CB -0.622 40.185 40.800 0.010 0.000 2.086 227 D HN 1.368 nan 8.370 nan 0.000 0.429 228 G N 0.011 108.826 108.800 0.024 0.000 2.258 228 G HA2 -0.234 3.726 3.960 0.000 0.000 0.233 228 G HA3 -0.234 3.726 3.960 0.000 0.000 0.233 228 G C 0.373 175.286 174.900 0.021 0.000 1.006 228 G CA 0.590 45.706 45.100 0.027 0.000 0.620 228 G HN 0.435 nan 8.290 nan 0.000 0.511 229 T N 2.192 116.755 114.554 0.016 0.000 2.765 229 T HA 0.449 4.799 4.350 0.000 0.000 0.284 229 T C 1.818 176.527 174.700 0.015 0.000 0.946 229 T CA 1.341 63.449 62.100 0.013 0.000 1.185 229 T CB 0.440 69.314 68.868 0.010 0.000 0.887 229 T HN 1.881 nan 8.240 nan 0.000 0.532 230 G N 4.827 113.636 108.800 0.014 0.000 2.752 230 G HA2 -0.379 3.581 3.960 0.000 0.000 0.349 230 G HA3 -0.379 3.581 3.960 0.000 0.000 0.349 230 G C 0.898 175.809 174.900 0.018 0.000 1.181 230 G CA 0.746 45.855 45.100 0.015 0.000 0.949 230 G HN 0.690 nan 8.290 nan 0.000 0.562 231 D N 1.950 122.360 120.400 0.017 0.000 2.333 231 D HA 0.049 4.689 4.640 0.000 0.000 0.208 231 D C 1.117 177.429 176.300 0.021 0.000 0.984 231 D CA 0.074 54.086 54.000 0.019 0.000 0.873 231 D CB -0.163 40.648 40.800 0.018 0.000 0.935 231 D HN 0.357 nan 8.370 nan 0.000 0.521 232 N N 1.157 119.868 118.700 0.019 0.000 2.381 232 N HA 0.071 4.811 4.740 0.000 0.000 0.241 232 N C 0.394 175.923 175.510 0.032 0.000 1.279 232 N CA 0.104 53.166 53.050 0.020 0.000 0.896 232 N CB 1.296 39.792 38.487 0.015 0.000 1.118 232 N HN 0.080 nan 8.380 nan 0.000 0.438 233 L N 0.552 121.797 121.223 0.037 0.000 2.421 233 L HA 0.191 4.531 4.340 0.000 0.000 0.263 233 L C 1.004 177.919 176.870 0.075 0.000 1.122 233 L CA -0.372 54.504 54.840 0.061 0.000 0.804 233 L CB 0.710 42.806 42.059 0.061 0.000 1.150 233 L HN 0.447 nan 8.230 nan 0.000 0.457 234 E N 0.854 121.123 120.200 0.115 0.000 2.130 234 E HA 0.336 4.686 4.350 0.000 0.000 0.284 234 E C -0.421 176.292 176.600 0.189 0.000 1.018 234 E CA -0.402 56.064 56.400 0.111 0.000 0.817 234 E CB 1.139 30.912 29.700 0.122 0.000 1.078 234 E HN 0.695 nan 8.360 nan 0.000 0.396 235 G N 3.351 112.210 108.800 0.099 0.000 2.471 235 G HA2 0.235 4.195 3.960 0.000 0.000 0.332 235 G HA3 0.235 4.195 3.960 0.000 0.000 0.332 235 G C 1.000 175.907 174.900 0.012 0.000 1.176 235 G CA -0.608 44.572 45.100 0.133 0.000 0.949 235 G HN 0.664 nan 8.290 nan 0.000 0.488 236 L N 0.282 121.588 121.223 0.139 0.000 2.064 236 L HA -0.333 4.007 4.340 0.000 0.000 0.234 236 L C 2.596 179.450 176.870 -0.026 0.000 1.103 236 L CA 1.821 56.716 54.840 0.092 0.000 0.824 236 L CB -0.369 41.809 42.059 0.199 0.000 0.919 236 L HN 0.490 nan 8.230 nan 0.000 0.447 237 N N -0.307 118.392 118.700 -0.001 0.000 2.348 237 N HA -0.193 4.547 4.740 0.000 0.000 0.185 237 N C 1.754 177.231 175.510 -0.055 0.000 1.019 237 N CA 1.291 54.325 53.050 -0.026 0.000 0.880 237 N CB -0.142 38.337 38.487 -0.014 0.000 0.965 237 N HN 0.354 nan 8.380 nan 0.000 0.437 238 K N 0.820 121.175 120.400 -0.075 0.000 2.099 238 K HA 0.091 4.411 4.320 0.000 0.000 0.203 238 K C 1.759 178.293 176.600 -0.111 0.000 1.047 238 K CA 0.567 56.809 56.287 -0.075 0.000 0.963 238 K CB -0.232 32.233 32.500 -0.059 0.000 0.759 238 K HN -0.166 nan 8.250 nan 0.000 0.451 239 V N 2.000 121.789 119.914 -0.207 0.000 2.490 239 V HA -0.038 4.082 4.120 0.000 0.000 0.250 239 V C 1.240 177.248 176.094 -0.142 0.000 1.061 239 V CA 0.904 63.064 62.300 -0.234 0.000 1.064 239 V CB -1.245 30.262 31.823 -0.526 0.000 0.670 239 V HN 0.460 nan 8.190 nan 0.000 0.461 240 A N 0.616 123.360 122.820 -0.128 0.000 2.632 240 A HA 0.103 4.423 4.320 0.000 0.000 0.229 240 A C 0.685 178.230 177.584 -0.064 0.000 1.047 240 A CA 0.847 52.832 52.037 -0.086 0.000 0.754 240 A CB -0.322 18.634 19.000 -0.074 0.000 0.969 240 A HN 0.439 nan 8.150 nan 0.000 0.509 241 T N 1.935 116.456 114.554 -0.055 0.000 2.845 241 T HA 0.536 4.886 4.350 0.000 0.000 0.288 241 T C 0.651 175.335 174.700 -0.027 0.000 0.980 241 T CA 0.362 62.438 62.100 -0.038 0.000 1.071 241 T CB 1.238 70.084 68.868 -0.037 0.000 0.941 241 T HN 1.218 nan 8.240 nan 0.000 0.487 242 A N 2.895 125.705 122.820 -0.017 0.000 2.531 242 A HA 0.255 4.575 4.320 0.000 0.000 0.236 242 A C -0.109 177.501 177.584 0.042 0.000 1.062 242 A CA -0.243 51.798 52.037 0.007 0.000 0.760 242 A CB -0.312 18.690 19.000 0.003 0.000 0.995 242 A HN 0.814 nan 8.150 nan 0.000 0.501 243 Y N 1.470 121.741 120.300 -0.049 0.000 2.497 243 Y HA 0.174 4.724 4.550 0.000 0.000 0.334 243 Y C 0.437 176.350 175.900 0.021 0.000 1.199 243 Y CA -0.108 57.993 58.100 0.002 0.000 1.425 243 Y CB 0.588 39.080 38.460 0.052 0.000 1.291 243 Y HN 0.684 nan 8.280 nan 0.000 0.562 244 D N 4.174 124.121 120.400 -0.754 0.000 2.435 244 D HA 0.062 4.702 4.640 0.000 0.000 0.230 244 D C 0.647 176.509 176.300 -0.729 0.000 1.215 244 D CA 0.191 53.842 54.000 -0.581 0.000 0.947 244 D CB 0.613 41.184 40.800 -0.381 0.000 1.048 244 D HN 0.795 nan 8.370 nan 0.000 0.512 245 T N 0.848 115.185 114.554 -0.362 0.000 2.969 245 T HA -0.180 4.170 4.350 0.000 0.000 0.271 245 T C 1.827 176.440 174.700 -0.145 0.000 1.127 245 T CA 1.470 63.479 62.100 -0.152 0.000 1.102 245 T CB -0.049 68.811 68.868 -0.014 0.000 0.855 245 T HN 0.467 nan 8.240 nan 0.000 0.536 246 S N 0.932 116.522 115.700 -0.184 0.000 2.522 246 S HA 0.142 4.612 4.470 0.000 0.000 0.227 246 S C 1.816 176.310 174.600 -0.176 0.000 0.986 246 S CA 0.160 58.277 58.200 -0.138 0.000 0.929 246 S CB -0.547 62.587 63.200 -0.109 0.000 0.769 246 S HN 0.491 nan 8.310 nan 0.000 0.529 247 L N 0.904 121.966 121.223 -0.267 0.000 2.341 247 L HA 0.130 4.470 4.340 0.000 0.000 0.214 247 L C 0.564 177.094 176.870 -0.567 0.000 1.115 247 L CA 0.006 54.611 54.840 -0.392 0.000 0.820 247 L CB -0.703 41.115 42.059 -0.400 0.000 0.944 247 L HN 0.266 nan 8.230 nan 0.000 0.452 248 N N 1.280 119.805 118.700 -0.291 0.000 2.416 248 N HA 0.296 5.036 4.740 0.000 0.000 0.246 248 N C -0.183 175.279 175.510 -0.080 0.000 1.260 248 N CA 0.460 53.441 53.050 -0.115 0.000 0.897 248 N CB 1.071 39.587 38.487 0.048 0.000 1.110 248 N HN 0.099 nan 8.380 nan 0.000 0.439 249 A N 0.240 123.069 122.820 0.015 0.000 2.498 249 A HA 0.479 4.799 4.320 0.000 0.000 0.298 249 A C -0.411 177.198 177.584 0.041 0.000 1.075 249 A CA -0.815 51.233 52.037 0.018 0.000 0.714 249 A CB 0.597 19.612 19.000 0.025 0.000 1.299 249 A HN 0.500 nan 8.150 nan 0.000 0.407 250 T N 1.477 116.046 114.554 0.026 0.000 2.656 250 T HA 0.362 4.712 4.350 0.000 0.000 0.263 250 T C 1.170 175.893 174.700 0.038 0.000 1.017 250 T CA 1.642 63.759 62.100 0.028 0.000 1.216 250 T CB -0.602 68.277 68.868 0.019 0.000 0.989 250 T HN 2.324 nan 8.240 nan 0.000 0.507 251 G N 3.026 111.853 108.800 0.045 0.000 2.303 251 G HA2 -0.164 3.796 3.960 0.000 0.000 0.260 251 G HA3 -0.164 3.796 3.960 0.000 0.000 0.260 251 G C -0.430 174.509 174.900 0.064 0.000 1.106 251 G CA -0.616 44.513 45.100 0.049 0.000 0.900 251 G HN 0.744 nan 8.290 nan 0.000 0.495 252 D N 0.316 120.765 120.400 0.082 0.000 2.193 252 D HA 0.623 5.263 4.640 0.000 0.000 0.249 252 D C 1.218 177.567 176.300 0.080 0.000 1.034 252 D CA 0.665 54.725 54.000 0.100 0.000 0.902 252 D CB 1.522 42.423 40.800 0.168 0.000 1.182 252 D HN 0.432 nan 8.370 nan 0.000 0.436 253 T N -1.493 113.111 114.554 0.083 0.000 2.881 253 T HA 0.302 4.652 4.350 0.000 0.000 0.278 253 T C 1.394 176.142 174.700 0.080 0.000 0.982 253 T CA -0.614 61.541 62.100 0.091 0.000 0.989 253 T CB 1.429 70.365 68.868 0.114 0.000 1.058 253 T HN 0.252 nan 8.240 nan 0.000 0.529 254 R N 0.651 121.217 120.500 0.110 0.000 2.113 254 R HA -0.165 4.175 4.340 0.000 0.000 0.244 254 R C 2.779 179.118 176.300 0.066 0.000 1.142 254 R CA 1.627 57.785 56.100 0.097 0.000 0.953 254 R CB -1.297 29.230 30.300 0.379 0.000 0.860 254 R HN 0.839 nan 8.270 nan 0.000 0.438 255 A N 1.685 124.627 122.820 0.204 0.000 1.884 255 A HA -0.294 4.026 4.320 0.000 0.000 0.219 255 A C 1.688 179.485 177.584 0.354 0.000 1.197 255 A CA 2.311 54.542 52.037 0.323 0.000 0.637 255 A CB -0.862 18.348 19.000 0.349 0.000 0.827 255 A HN 0.348 nan 8.150 nan 0.000 0.450 256 D N -0.396 120.121 120.400 0.194 0.000 2.149 256 D HA -0.182 4.458 4.640 0.000 0.000 0.194 256 D C 1.744 177.848 176.300 -0.326 0.000 1.001 256 D CA 1.734 55.699 54.000 -0.058 0.000 0.849 256 D CB -0.225 40.556 40.800 -0.033 0.000 0.939 256 D HN 0.574 nan 8.370 nan 0.000 0.449 257 I N 0.024 120.505 120.570 -0.148 0.000 2.142 257 I HA -0.240 3.930 4.170 0.000 0.000 0.240 257 I C 1.863 177.842 176.117 -0.230 0.000 1.078 257 I CA 0.709 61.910 61.300 -0.166 0.000 1.343 257 I CB -0.232 37.465 38.000 -0.505 0.000 1.046 257 I HN 0.029 nan 8.210 nan 0.000 0.405 258 I N 1.342 121.753 120.570 -0.265 0.000 2.315 258 I HA -0.289 3.881 4.170 0.000 0.000 0.251 258 I C 2.649 178.808 176.117 0.070 0.000 1.125 258 I CA 1.625 62.879 61.300 -0.077 0.000 1.392 258 I CB -0.940 37.130 38.000 0.115 0.000 1.065 258 I HN 0.175 nan 8.210 nan 0.000 0.424 259 A N -0.130 122.653 122.820 -0.061 0.000 1.845 259 A HA -0.223 4.098 4.320 0.000 0.000 0.215 259 A C 2.278 179.746 177.584 -0.194 0.000 1.195 259 A CA 1.677 53.425 52.037 -0.482 0.000 0.616 259 A CB -0.935 17.426 19.000 -1.064 0.000 0.832 259 A HN 0.439 nan 8.150 nan 0.000 0.443 260 H N -0.015 119.053 119.070 -0.003 0.000 2.319 260 H HA -0.141 4.415 4.556 0.000 0.000 0.297 260 H C 2.564 178.072 175.328 0.300 0.000 1.097 260 H CA 1.575 57.720 56.048 0.161 0.000 1.285 260 H CB -0.928 28.988 29.762 0.256 0.000 1.368 260 H HN 0.515 nan 8.280 nan 0.000 0.495 261 A N 1.305 124.405 122.820 0.466 0.000 1.883 261 A HA -0.156 4.164 4.320 0.000 0.000 0.217 261 A C 2.707 180.451 177.584 0.267 0.000 1.186 261 A CA 1.670 53.976 52.037 0.449 0.000 0.624 261 A CB -0.967 18.300 19.000 0.445 0.000 0.822 261 A HN 0.356 nan 8.150 nan 0.000 0.444 262 I N -1.710 118.980 120.570 0.199 0.000 2.423 262 I HA -0.270 3.900 4.170 0.000 0.000 0.254 262 I C 2.429 178.632 176.117 0.144 0.000 1.151 262 I CA 1.675 63.064 61.300 0.149 0.000 1.421 262 I CB -0.386 37.685 38.000 0.119 0.000 1.079 262 I HN 0.602 nan 8.210 nan 0.000 0.431 263 Y N 1.738 122.071 120.300 0.054 0.000 2.176 263 Y HA -0.257 4.293 4.550 0.000 0.000 0.291 263 Y C 2.648 178.579 175.900 0.052 0.000 1.122 263 Y CA 1.669 59.791 58.100 0.036 0.000 1.128 263 Y CB -0.745 37.732 38.460 0.029 0.000 1.005 263 Y HN 0.111 nan 8.280 nan 0.000 0.509 264 Q N -0.018 119.676 119.800 -0.177 0.000 2.290 264 Q HA -0.191 4.149 4.340 0.000 0.000 0.211 264 Q C 1.808 177.670 176.000 -0.230 0.000 0.991 264 Q CA 2.480 58.116 55.803 -0.279 0.000 0.893 264 Q CB -0.310 28.418 28.738 -0.018 0.000 0.913 264 Q HN 0.452 nan 8.270 nan 0.000 0.428 265 V N -0.120 119.725 119.914 -0.115 0.000 2.809 265 V HA -0.175 3.945 4.120 0.000 0.000 0.256 265 V C 2.031 178.081 176.094 -0.074 0.000 1.080 265 V CA 1.848 64.108 62.300 -0.066 0.000 1.102 265 V CB -0.590 31.225 31.823 -0.014 0.000 0.705 265 V HN 0.439 nan 8.190 nan 0.000 0.475 266 T N -0.065 114.390 114.554 -0.164 0.000 2.821 266 T HA -0.142 4.208 4.350 0.000 0.000 0.267 266 T C 1.761 176.366 174.700 -0.158 0.000 1.046 266 T CA 1.255 63.278 62.100 -0.129 0.000 1.139 266 T CB -0.216 68.592 68.868 -0.100 0.000 0.871 266 T HN 0.605 nan 8.240 nan 0.000 0.454 267 E N 1.709 121.739 120.200 -0.283 0.000 2.219 267 E HA -0.150 4.200 4.350 0.000 0.000 0.198 267 E C 2.414 178.966 176.600 -0.079 0.000 0.998 267 E CA 1.505 57.792 56.400 -0.189 0.000 0.818 267 E CB -0.298 29.268 29.700 -0.225 0.000 0.741 267 E HN 0.626 nan 8.360 nan 0.000 0.477 268 S N 0.321 116.001 115.700 -0.032 0.000 2.489 268 S HA -0.104 4.366 4.470 0.000 0.000 0.228 268 S C 0.775 175.433 174.600 0.097 0.000 0.995 268 S CA 0.898 59.146 58.200 0.080 0.000 0.934 268 S CB 0.169 63.460 63.200 0.152 0.000 0.771 268 S HN 0.180 nan 8.310 nan 0.000 0.522 269 E N -1.112 119.079 120.200 -0.015 0.000 3.169 269 E HA -0.099 4.251 4.350 0.000 0.000 0.305 269 E C -1.051 175.327 176.600 -0.371 0.000 0.912 269 E CA 0.441 56.741 56.400 -0.167 0.000 1.029 269 E CB -2.052 27.515 29.700 -0.222 0.000 1.514 269 E HN 0.686 nan 8.360 nan 0.000 0.412 270 F N -0.808 119.124 119.950 -0.030 0.000 2.593 270 F HA 0.597 5.124 4.527 0.000 0.000 0.320 270 F C 0.728 176.514 175.800 -0.023 0.000 1.060 270 F CA -0.776 57.211 58.000 -0.023 0.000 0.940 270 F CB 2.010 40.991 39.000 -0.033 0.000 1.268 270 F HN -0.230 nan 8.300 nan 0.000 0.475 271 S N 1.182 117.005 115.700 0.204 0.000 2.537 271 S HA 0.618 5.088 4.470 0.000 0.000 0.275 271 S C -0.105 174.556 174.600 0.101 0.000 1.272 271 S CA -0.772 57.499 58.200 0.119 0.000 1.050 271 S CB 1.183 64.442 63.200 0.098 0.000 0.961 271 S HN 0.729 nan 8.310 nan 0.000 0.496 272 A N 2.112 124.980 122.820 0.080 0.000 2.483 272 A HA 0.313 4.633 4.320 0.000 0.000 0.238 272 A C 1.306 178.948 177.584 0.097 0.000 1.070 272 A CA -0.033 52.044 52.037 0.068 0.000 0.770 272 A CB 0.188 19.245 19.000 0.094 0.000 1.008 272 A HN 0.799 nan 8.150 nan 0.000 0.497 273 S N 1.113 116.887 115.700 0.124 0.000 2.506 273 S HA 0.472 4.942 4.470 0.000 0.000 0.230 273 S C 0.776 175.498 174.600 0.205 0.000 1.066 273 S CA 1.035 59.343 58.200 0.181 0.000 0.940 273 S CB -0.057 63.295 63.200 0.252 0.000 0.818 273 S HN 1.842 nan 8.310 nan 0.000 0.518 274 G N 0.169 109.148 108.800 0.298 0.000 2.559 274 G HA2 0.546 4.506 3.960 0.000 0.000 0.291 274 G HA3 0.546 4.506 3.960 0.000 0.000 0.291 274 G C -1.930 173.108 174.900 0.230 0.000 1.424 274 G CA -0.822 44.390 45.100 0.186 0.000 0.786 274 G HN 0.277 nan 8.290 nan 0.000 0.485 275 I N 0.798 121.417 120.570 0.081 0.000 2.382 275 I HA 0.342 4.512 4.170 0.000 0.000 0.286 275 I C -0.358 175.749 176.117 -0.017 0.000 1.002 275 I CA -0.977 60.378 61.300 0.091 0.000 1.135 275 I CB 2.126 40.152 38.000 0.044 0.000 1.288 275 I HN 0.094 nan 8.210 nan 0.000 0.448 276 V N 7.756 127.696 119.914 0.043 0.000 2.247 276 V HA 0.341 4.461 4.120 0.000 0.000 0.262 276 V C 0.309 176.422 176.094 0.031 0.000 1.096 276 V CA -0.169 62.108 62.300 -0.039 0.000 0.895 276 V CB 0.222 31.993 31.823 -0.087 0.000 1.141 276 V HN 0.521 nan 8.190 nan 0.000 0.478 277 L N 2.740 123.950 121.223 -0.021 0.000 2.376 277 L HA 0.590 4.930 4.340 0.000 0.000 0.267 277 L C 0.551 177.414 176.870 -0.011 0.000 1.035 277 L CA -0.681 54.174 54.840 0.024 0.000 0.800 277 L CB 1.106 43.169 42.059 0.006 0.000 1.290 277 L HN 0.445 nan 8.230 nan 0.000 0.462 278 N N 0.637 119.333 118.700 -0.006 0.000 2.455 278 N HA 0.169 4.909 4.740 0.000 0.000 0.280 278 N C -2.100 173.418 175.510 0.015 0.000 1.055 278 N CA -1.681 51.361 53.050 -0.013 0.000 0.961 278 N CB 1.951 40.419 38.487 -0.031 0.000 1.121 278 N HN 0.200 nan 8.380 nan 0.000 0.476 279 P HA -0.237 nan 4.420 nan 0.000 0.222 279 P C 1.029 178.367 177.300 0.063 0.000 1.157 279 P CA 1.890 65.026 63.100 0.060 0.000 0.905 279 P CB 0.236 31.945 31.700 0.016 0.000 0.792 280 R N -1.086 119.416 120.500 0.004 0.000 2.092 280 R HA -0.097 4.243 4.340 0.000 0.000 0.231 280 R C 1.894 178.194 176.300 -0.000 0.000 1.119 280 R CA 1.381 57.472 56.100 -0.016 0.000 0.970 280 R CB -0.735 29.539 30.300 -0.043 0.000 0.864 280 R HN 0.298 nan 8.270 nan 0.000 0.440 281 D N 0.015 120.393 120.400 -0.036 0.000 2.117 281 D HA -0.240 4.400 4.640 0.000 0.000 0.198 281 D C 1.546 177.855 176.300 0.015 0.000 0.982 281 D CA 0.833 54.765 54.000 -0.113 0.000 0.828 281 D CB -0.406 40.222 40.800 -0.287 0.000 0.967 281 D HN 0.391 nan 8.370 nan 0.000 0.464 282 W N 1.256 122.463 121.300 -0.155 0.000 2.318 282 W HA -0.320 4.340 4.660 0.000 0.000 0.313 282 W C 2.347 178.736 176.519 -0.217 0.000 1.221 282 W CA 1.550 58.792 57.345 -0.171 0.000 1.266 282 W CB -0.217 29.158 29.460 -0.142 0.000 1.150 282 W HN 0.135 nan 8.180 nan 0.000 0.496 283 H N 0.785 119.661 119.070 -0.323 0.000 2.253 283 H HA -0.184 4.372 4.556 0.000 0.000 0.296 283 H C 2.023 177.091 175.328 -0.433 0.000 1.074 283 H CA 2.616 58.355 56.048 -0.514 0.000 1.263 283 H CB -0.830 28.750 29.762 -0.303 0.000 1.363 283 H HN -0.059 nan 8.280 nan 0.000 0.489 284 N N 0.192 118.784 118.700 -0.179 0.000 2.588 284 N HA -0.119 4.622 4.740 0.000 0.000 0.190 284 N C 1.683 177.071 175.510 -0.204 0.000 1.094 284 N CA 1.015 53.960 53.050 -0.174 0.000 0.921 284 N CB 0.065 38.518 38.487 -0.057 0.000 0.959 284 N HN 0.510 nan 8.380 nan 0.000 0.448 285 I N 0.110 120.504 120.570 -0.293 0.000 2.628 285 I HA -0.057 4.113 4.170 0.000 0.000 0.255 285 I C 2.174 177.937 176.117 -0.589 0.000 1.119 285 I CA 0.227 61.367 61.300 -0.266 0.000 1.448 285 I CB -0.088 37.856 38.000 -0.092 0.000 1.133 285 I HN -0.016 nan 8.210 nan 0.000 0.438 286 A N 0.989 123.189 122.820 -1.034 0.000 1.933 286 A HA -0.092 4.228 4.320 0.000 0.000 0.218 286 A C 1.972 179.237 177.584 -0.532 0.000 1.175 286 A CA 1.118 52.422 52.037 -1.222 0.000 0.628 286 A CB -0.724 17.422 19.000 -1.424 0.000 0.814 286 A HN 0.416 nan 8.150 nan 0.000 0.444 287 L N 0.032 120.999 121.223 -0.427 0.000 2.682 287 L HA 0.197 4.537 4.340 0.000 0.000 0.240 287 L C 0.354 177.272 176.870 0.080 0.000 1.178 287 L CA -0.369 54.424 54.840 -0.078 0.000 0.970 287 L CB -0.637 41.319 42.059 -0.172 0.000 1.179 287 L HN 0.322 nan 8.230 nan 0.000 0.435 288 L N 1.566 122.814 121.223 0.042 0.000 2.455 288 L HA 0.101 4.441 4.340 0.000 0.000 0.272 288 L C 0.219 177.146 176.870 0.094 0.000 1.174 288 L CA 0.420 55.313 54.840 0.088 0.000 0.869 288 L CB 0.477 42.638 42.059 0.170 0.000 1.130 288 L HN 0.244 nan 8.230 nan 0.000 0.474 289 K N 2.262 122.653 120.400 -0.015 0.000 2.280 289 K HA 0.441 4.761 4.320 0.000 0.000 0.234 289 K C -1.108 175.454 176.600 -0.062 0.000 1.028 289 K CA -0.967 55.251 56.287 -0.115 0.000 0.882 289 K CB 1.247 33.592 32.500 -0.258 0.000 1.194 289 K HN 0.550 nan 8.250 nan 0.000 0.458 290 D N -0.959 119.393 120.400 -0.080 0.000 2.549 290 D HA 0.108 4.748 4.640 0.000 0.000 0.270 290 D C 0.404 176.674 176.300 -0.050 0.000 1.181 290 D CA -0.614 53.357 54.000 -0.048 0.000 1.070 290 D CB 0.234 41.009 40.800 -0.042 0.000 1.154 290 D HN 0.291 nan 8.370 nan 0.000 0.602 291 N N -0.450 118.231 118.700 -0.031 0.000 2.430 291 N HA -0.133 4.607 4.740 0.000 0.000 0.186 291 N C 0.749 176.237 175.510 -0.035 0.000 1.032 291 N CA 0.781 53.815 53.050 -0.027 0.000 0.893 291 N CB -0.048 38.430 38.487 -0.015 0.000 0.957 291 N HN 0.444 nan 8.380 nan 0.000 0.442 292 E N -0.698 119.476 120.200 -0.043 0.000 2.447 292 E HA 0.166 4.516 4.350 0.000 0.000 0.195 292 E C 1.176 177.735 176.600 -0.068 0.000 1.028 292 E CA 0.266 56.639 56.400 -0.045 0.000 0.876 292 E CB -0.047 29.631 29.700 -0.036 0.000 0.885 292 E HN 0.389 nan 8.360 nan 0.000 0.500 293 G N 1.212 109.952 108.800 -0.100 0.000 2.194 293 G HA2 -0.283 3.677 3.960 0.000 0.000 0.236 293 G HA3 -0.283 3.677 3.960 0.000 0.000 0.236 293 G C 0.199 174.945 174.900 -0.256 0.000 0.987 293 G CA 0.139 45.143 45.100 -0.159 0.000 0.635 293 G HN 0.297 nan 8.290 nan 0.000 0.520 294 R N -0.227 120.161 120.500 -0.185 0.000 2.500 294 R HA 0.580 4.920 4.340 0.000 0.000 0.275 294 R C -0.484 175.693 176.300 -0.205 0.000 1.051 294 R CA -0.799 55.196 56.100 -0.175 0.000 1.088 294 R CB 0.747 31.020 30.300 -0.045 0.000 1.063 294 R HN 0.159 nan 8.270 nan 0.000 0.511 295 Y N 1.970 122.273 120.300 0.006 0.000 2.496 295 Y HA 0.003 4.553 4.550 0.000 0.000 0.334 295 Y C 1.719 177.630 175.900 0.019 0.000 1.080 295 Y CA -0.488 57.625 58.100 0.022 0.000 1.355 295 Y CB 0.342 38.821 38.460 0.030 0.000 1.193 295 Y HN 0.453 nan 8.280 nan 0.000 0.523 296 I N 1.559 122.213 120.570 0.140 0.000 2.264 296 I HA -0.294 3.876 4.170 0.000 0.000 0.248 296 I C 1.518 177.570 176.117 -0.109 0.000 1.111 296 I CA 1.625 62.911 61.300 -0.023 0.000 1.382 296 I CB -0.982 36.954 38.000 -0.107 0.000 1.060 296 I HN 0.585 nan 8.210 nan 0.000 0.418 297 F N 0.474 120.415 119.950 -0.015 0.000 2.383 297 F HA 0.243 4.770 4.527 0.000 0.000 0.287 297 F C 2.242 178.030 175.800 -0.020 0.000 1.069 297 F CA 0.972 58.942 58.000 -0.051 0.000 1.402 297 F CB -0.491 38.437 39.000 -0.120 0.000 1.116 297 F HN 0.060 nan 8.300 nan 0.000 0.549 298 G N -1.008 107.912 108.800 0.199 0.000 4.213 298 G HA2 0.442 4.402 3.960 0.000 0.000 0.274 298 G HA3 0.442 4.402 3.960 0.000 0.000 0.274 298 G C 0.647 175.576 174.900 0.049 0.000 1.033 298 G CA 0.152 45.310 45.100 0.098 0.000 0.822 298 G HN 0.608 nan 8.290 nan 0.000 0.432 299 G N 0.829 109.710 108.800 0.135 0.000 2.668 299 G HA2 -0.178 3.782 3.960 0.000 0.000 0.266 299 G HA3 -0.178 3.782 3.960 0.000 0.000 0.266 299 G C -1.513 173.331 174.900 -0.093 0.000 1.328 299 G CA 0.141 45.329 45.100 0.147 0.000 0.911 299 G HN 0.143 nan 8.290 nan 0.000 0.567 300 P HA 0.161 nan 4.420 nan 0.000 0.267 300 P C 1.535 178.745 177.300 -0.150 0.000 1.289 300 P CA 0.279 63.269 63.100 -0.184 0.000 0.866 300 P CB 0.517 32.170 31.700 -0.078 0.000 1.309 301 Q N 0.716 120.461 119.800 -0.090 0.000 1.985 301 Q HA -0.008 4.332 4.340 0.000 0.000 0.207 301 Q C 0.944 176.871 176.000 -0.121 0.000 0.996 301 Q CA 1.496 57.251 55.803 -0.080 0.000 0.851 301 Q CB -0.960 27.754 28.738 -0.040 0.000 0.921 301 Q HN 0.204 nan 8.270 nan 0.000 0.418 302 A N -1.654 121.099 122.820 -0.112 0.000 2.604 302 A HA 0.554 4.874 4.320 0.000 0.000 0.295 302 A C -1.263 176.304 177.584 -0.029 0.000 1.067 302 A CA -0.815 51.141 52.037 -0.134 0.000 0.683 302 A CB 0.400 19.358 19.000 -0.069 0.000 1.281 302 A HN 0.186 nan 8.150 nan 0.000 0.407 303 F N 1.492 121.381 119.950 -0.102 0.000 2.572 303 F HA 0.194 4.721 4.527 0.000 0.000 0.370 303 F C 1.776 177.533 175.800 -0.072 0.000 1.103 303 F CA 0.671 58.595 58.000 -0.127 0.000 1.286 303 F CB 1.015 39.943 39.000 -0.120 0.000 1.105 303 F HN 0.680 nan 8.300 nan 0.000 0.583 304 T N 2.963 117.592 114.554 0.126 0.000 2.856 304 T HA 0.114 4.464 4.350 0.000 0.000 0.306 304 T C 0.322 175.101 174.700 0.131 0.000 1.062 304 T CA -0.860 61.310 62.100 0.117 0.000 1.083 304 T CB 0.451 69.417 68.868 0.164 0.000 0.984 304 T HN 0.688 nan 8.240 nan 0.000 0.542 305 S N 3.468 119.263 115.700 0.158 0.000 2.596 305 S HA 0.190 4.660 4.470 0.000 0.000 0.260 305 S C 0.346 175.108 174.600 0.269 0.000 1.336 305 S CA -0.845 57.459 58.200 0.173 0.000 0.993 305 S CB 0.175 63.452 63.200 0.128 0.000 0.923 305 S HN 0.762 nan 8.310 nan 0.000 0.567 306 N N 1.141 119.984 118.700 0.239 0.000 2.971 306 N HA 0.307 5.047 4.740 0.000 0.000 0.294 306 N C -0.956 174.591 175.510 0.062 0.000 1.210 306 N CA 0.288 53.467 53.050 0.215 0.000 1.157 306 N CB -0.740 37.783 38.487 0.060 0.000 1.450 306 N HN 0.538 nan 8.380 nan 0.000 0.527 307 I N 1.210 121.875 120.570 0.158 0.000 2.611 307 I HA 0.251 4.421 4.170 0.000 0.000 0.287 307 I C -0.782 175.435 176.117 0.165 0.000 1.184 307 I CA -0.311 61.046 61.300 0.095 0.000 1.054 307 I CB 2.027 40.088 38.000 0.102 0.000 1.257 307 I HN 0.059 nan 8.210 nan 0.000 0.435 308 M N 5.591 125.245 119.600 0.090 0.000 2.465 308 M HA 0.381 4.861 4.480 0.000 0.000 0.316 308 M C -0.935 175.440 176.300 0.124 0.000 1.121 308 M CA -0.061 55.297 55.300 0.095 0.000 0.934 308 M CB 1.737 34.404 32.600 0.112 0.000 1.692 308 M HN 0.617 nan 8.290 nan 0.000 0.444 309 W N 4.125 125.505 121.300 0.133 0.000 6.727 309 W HA -0.244 4.416 4.660 0.000 0.000 0.393 309 W C 1.095 177.655 176.519 0.067 0.000 1.441 309 W CA 0.812 58.203 57.345 0.077 0.000 1.098 309 W CB -1.965 27.536 29.460 0.068 0.000 2.583 309 W HN 1.141 nan 8.180 nan 0.000 1.634 310 G N -1.910 107.025 108.800 0.225 0.000 2.199 310 G HA2 -0.321 3.639 3.960 0.000 0.000 0.254 310 G HA3 -0.321 3.639 3.960 0.000 0.000 0.254 310 G C 0.111 175.090 174.900 0.132 0.000 0.982 310 G CA 0.195 45.392 45.100 0.162 0.000 0.632 310 G HN 0.349 nan 8.290 nan 0.000 0.529 311 L N 0.539 121.847 121.223 0.142 0.000 2.330 311 L HA 0.538 4.878 4.340 0.000 0.000 0.271 311 L C -2.189 174.710 176.870 0.048 0.000 1.013 311 L CA -2.445 52.457 54.840 0.103 0.000 0.816 311 L CB 1.695 43.831 42.059 0.130 0.000 1.287 311 L HN -0.164 nan 8.230 nan 0.000 0.435 312 P HA 0.098 nan 4.420 nan 0.000 0.272 312 P C -0.960 176.277 177.300 -0.105 0.000 1.223 312 P CA -0.197 62.884 63.100 -0.032 0.000 0.784 312 P CB 0.823 32.511 31.700 -0.021 0.000 0.923 313 V N 3.457 123.243 119.914 -0.213 0.000 2.448 313 V HA 0.252 4.372 4.120 0.000 0.000 0.295 313 V C -0.066 175.823 176.094 -0.342 0.000 1.025 313 V CA -0.561 61.503 62.300 -0.394 0.000 0.859 313 V CB 2.002 33.300 31.823 -0.875 0.000 0.988 313 V HN 0.195 nan 8.190 nan 0.000 0.431 314 V N 7.944 127.689 119.914 -0.282 0.000 2.334 314 V HA 0.407 4.527 4.120 0.000 0.000 0.281 314 V C -2.458 173.510 176.094 -0.210 0.000 1.016 314 V CA -1.690 60.478 62.300 -0.221 0.000 0.832 314 V CB 1.876 33.577 31.823 -0.203 0.000 0.999 314 V HN 0.776 nan 8.190 nan 0.000 0.439 315 P HA 0.427 nan 4.420 nan 0.000 0.285 315 P C -0.553 176.708 177.300 -0.064 0.000 1.448 315 P CA -0.271 62.765 63.100 -0.108 0.000 0.953 315 P CB 0.918 32.585 31.700 -0.055 0.000 1.175 316 T N 2.845 117.361 114.554 -0.063 0.000 2.829 316 T HA 0.236 4.586 4.350 0.000 0.000 0.280 316 T C 1.225 175.903 174.700 -0.037 0.000 0.999 316 T CA -0.655 61.414 62.100 -0.051 0.000 0.983 316 T CB 1.680 70.506 68.868 -0.069 0.000 0.968 316 T HN 0.179 nan 8.240 nan 0.000 0.446 317 K N 1.613 121.997 120.400 -0.028 0.000 2.281 317 K HA -0.090 4.230 4.320 0.000 0.000 0.203 317 K C 2.348 178.931 176.600 -0.028 0.000 1.046 317 K CA 0.998 57.271 56.287 -0.023 0.000 0.938 317 K CB -0.128 32.362 32.500 -0.017 0.000 0.737 317 K HN 0.633 nan 8.250 nan 0.000 0.458 318 A N 1.495 124.293 122.820 -0.038 0.000 1.908 318 A HA -0.199 4.121 4.320 0.000 0.000 0.218 318 A C 1.409 178.974 177.584 -0.031 0.000 1.181 318 A CA 1.020 53.032 52.037 -0.041 0.000 0.627 318 A CB -0.371 18.596 19.000 -0.054 0.000 0.818 318 A HN 0.283 nan 8.150 nan 0.000 0.445 319 Q N 0.514 120.295 119.800 -0.030 0.000 2.271 319 Q HA 0.468 4.808 4.340 0.000 0.000 0.273 319 Q C 0.026 176.020 176.000 -0.009 0.000 1.051 319 Q CA 0.468 56.262 55.803 -0.016 0.000 0.901 319 Q CB 0.255 28.986 28.738 -0.012 0.000 1.174 319 Q HN 0.547 nan 8.270 nan 0.000 0.385 320 A N 3.936 126.755 122.820 -0.002 0.000 2.555 320 A HA 0.437 4.757 4.320 0.000 0.000 0.233 320 A C 0.079 177.664 177.584 0.002 0.000 1.060 320 A CA 0.266 52.304 52.037 0.001 0.000 0.759 320 A CB -0.212 18.793 19.000 0.008 0.000 0.995 320 A HN 1.016 nan 8.150 nan 0.000 0.506 321 A N 1.195 124.011 122.820 -0.007 0.000 2.511 321 A HA 0.500 4.820 4.320 0.000 0.000 0.242 321 A C 1.664 179.242 177.584 -0.011 0.000 1.069 321 A CA 0.733 52.757 52.037 -0.021 0.000 0.763 321 A CB -0.651 18.335 19.000 -0.022 0.000 1.001 321 A HN 2.785 nan 8.150 nan 0.000 0.498 322 G N 1.746 110.516 108.800 -0.050 0.000 2.179 322 G HA2 -0.196 3.764 3.960 0.000 0.000 0.260 322 G HA3 -0.196 3.764 3.960 0.000 0.000 0.260 322 G C 0.386 175.368 174.900 0.137 0.000 0.977 322 G CA 0.659 45.756 45.100 -0.006 0.000 0.641 322 G HN 1.241 nan 8.290 nan 0.000 0.533 323 T N 0.966 115.593 114.554 0.121 0.000 2.823 323 T HA 0.649 4.999 4.350 0.000 0.000 0.279 323 T C -0.513 174.356 174.700 0.281 0.000 0.998 323 T CA 0.081 62.294 62.100 0.188 0.000 0.994 323 T CB 1.432 70.343 68.868 0.073 0.000 0.960 323 T HN 0.957 nan 8.240 nan 0.000 0.448 324 F N -0.204 119.861 119.950 0.192 0.000 2.565 324 F HA 0.814 5.341 4.527 0.000 0.000 0.313 324 F C -0.646 175.234 175.800 0.134 0.000 1.091 324 F CA -0.907 57.211 58.000 0.197 0.000 0.915 324 F CB 1.430 40.666 39.000 0.393 0.000 1.208 324 F HN 0.336 nan 8.300 nan 0.000 0.453 325 T N 3.663 118.325 114.554 0.180 0.000 2.890 325 T HA 0.597 4.947 4.350 0.000 0.000 0.295 325 T C -0.996 173.893 174.700 0.314 0.000 0.993 325 T CA -0.581 61.597 62.100 0.129 0.000 0.979 325 T CB 1.318 70.276 68.868 0.149 0.000 0.967 325 T HN 0.593 nan 8.240 nan 0.000 0.441 326 V N 2.405 122.475 119.914 0.260 0.000 2.581 326 V HA 1.008 5.128 4.120 0.000 0.000 0.303 326 V C 0.565 176.677 176.094 0.029 0.000 1.041 326 V CA -0.327 62.135 62.300 0.269 0.000 0.907 326 V CB 1.758 33.738 31.823 0.261 0.000 0.994 326 V HN 1.127 nan 8.190 nan 0.000 0.442 327 G N 1.980 110.668 108.800 -0.186 0.000 2.488 327 G HA2 0.519 4.479 3.960 0.000 0.000 0.301 327 G HA3 0.519 4.479 3.960 0.000 0.000 0.301 327 G C -0.266 174.232 174.900 -0.668 0.000 1.339 327 G CA 0.004 44.691 45.100 -0.688 0.000 0.803 327 G HN 0.992 nan 8.290 nan 0.000 0.482 328 G N -0.381 108.075 108.800 -0.574 0.000 4.294 328 G HA2 0.457 4.417 3.960 0.000 0.000 0.301 328 G HA3 0.457 4.417 3.960 0.000 0.000 0.301 328 G C 0.956 175.684 174.900 -0.288 0.000 1.321 328 G CA -0.229 44.707 45.100 -0.273 0.000 1.190 328 G HN 0.401 nan 8.290 nan 0.000 0.600 329 F N 1.868 121.781 119.950 -0.061 0.000 2.060 329 F HA -0.378 4.149 4.527 0.000 0.000 0.293 329 F C 2.679 178.403 175.800 -0.128 0.000 1.096 329 F CA 1.889 59.836 58.000 -0.089 0.000 1.241 329 F CB -0.250 38.710 39.000 -0.066 0.000 0.959 329 F HN 0.441 nan 8.300 nan 0.000 0.499 330 D N -0.549 119.900 120.400 0.082 0.000 2.393 330 D HA -0.227 4.413 4.640 0.000 0.000 0.220 330 D C 1.723 177.971 176.300 -0.087 0.000 0.974 330 D CA 1.541 55.534 54.000 -0.013 0.000 0.931 330 D CB -0.341 40.467 40.800 0.013 0.000 0.889 330 D HN 0.397 nan 8.370 nan 0.000 0.512 331 M N -0.268 119.246 119.600 -0.143 0.000 2.777 331 M HA 0.376 4.856 4.480 0.000 0.000 0.244 331 M C 2.026 178.128 176.300 -0.330 0.000 1.457 331 M CA 0.862 56.025 55.300 -0.228 0.000 1.174 331 M CB 0.218 32.641 32.600 -0.295 0.000 1.321 331 M HN 0.005 nan 8.290 nan 0.000 0.546 332 A N -0.499 122.116 122.820 -0.342 0.000 1.902 332 A HA 0.076 4.396 4.320 0.000 0.000 0.217 332 A C 1.153 178.543 177.584 -0.324 0.000 1.181 332 A CA 1.618 53.469 52.037 -0.309 0.000 0.623 332 A CB -0.506 18.329 19.000 -0.275 0.000 0.818 332 A HN 0.456 nan 8.150 nan 0.000 0.443 333 S N -2.359 113.128 115.700 -0.355 0.000 2.709 333 S HA 0.644 5.114 4.470 0.000 0.000 0.302 333 S C -0.673 173.565 174.600 -0.604 0.000 1.127 333 S CA -0.627 57.264 58.200 -0.515 0.000 0.905 333 S CB 1.709 64.718 63.200 -0.319 0.000 1.151 333 S HN 0.499 nan 8.310 nan 0.000 0.510 334 Q N 0.914 120.339 119.800 -0.624 0.000 2.295 334 Q HA 0.510 4.850 4.340 0.000 0.000 0.268 334 Q C -2.148 173.606 176.000 -0.409 0.000 1.010 334 Q CA -0.456 55.020 55.803 -0.545 0.000 0.856 334 Q CB 1.607 29.956 28.738 -0.648 0.000 1.349 334 Q HN 0.493 nan 8.270 nan 0.000 0.412 335 V N 3.617 123.293 119.914 -0.397 0.000 2.432 335 V HA 0.377 4.497 4.120 0.000 0.000 0.275 335 V C -0.978 174.930 176.094 -0.310 0.000 1.043 335 V CA -0.105 62.056 62.300 -0.232 0.000 0.925 335 V CB 0.468 32.192 31.823 -0.164 0.000 0.985 335 V HN 0.654 nan 8.190 nan 0.000 0.466 336 W N 2.891 124.164 121.300 -0.044 0.000 2.417 336 W HA 0.479 5.139 4.660 0.000 0.000 0.315 336 W C -0.102 176.412 176.519 -0.009 0.000 1.045 336 W CA -0.669 56.668 57.345 -0.015 0.000 1.221 336 W CB 0.950 30.416 29.460 0.010 0.000 1.309 336 W HN 0.455 nan 8.180 nan 0.000 0.453 337 D N 2.785 123.291 120.400 0.176 0.000 2.280 337 D HA 0.122 4.762 4.640 0.000 0.000 0.243 337 D C 1.096 177.470 176.300 0.124 0.000 1.129 337 D CA -0.296 53.768 54.000 0.108 0.000 0.848 337 D CB 2.048 42.877 40.800 0.048 0.000 1.107 337 D HN 0.309 nan 8.370 nan 0.000 0.471 338 R N 2.771 123.328 120.500 0.095 0.000 2.087 338 R HA 0.188 4.528 4.340 0.000 0.000 0.216 338 R C 0.263 176.597 176.300 0.056 0.000 1.114 338 R CA 0.793 56.939 56.100 0.076 0.000 1.002 338 R CB 0.313 30.649 30.300 0.060 0.000 0.903 338 R HN 0.458 nan 8.270 nan 0.000 0.445 339 M N 1.451 121.079 119.600 0.047 0.000 2.204 339 M HA 0.303 4.783 4.480 0.000 0.000 0.293 339 M C -1.513 174.806 176.300 0.032 0.000 0.994 339 M CA -0.799 54.523 55.300 0.037 0.000 0.925 339 M CB 1.757 34.376 32.600 0.033 0.000 1.577 339 M HN 0.049 nan 8.290 nan 0.000 0.439 340 D N 3.282 123.699 120.400 0.028 0.000 2.423 340 D HA 0.177 4.817 4.640 0.000 0.000 0.238 340 D C 0.014 176.327 176.300 0.022 0.000 1.142 340 D CA 0.372 54.384 54.000 0.021 0.000 0.884 340 D CB 1.162 41.972 40.800 0.018 0.000 1.199 340 D HN 0.777 nan 8.370 nan 0.000 0.438 341 A N 2.637 125.468 122.820 0.018 0.000 2.561 341 A HA 0.283 4.603 4.320 0.000 0.000 0.251 341 A C 0.344 177.946 177.584 0.031 0.000 1.062 341 A CA 0.459 52.510 52.037 0.024 0.000 0.761 341 A CB -0.029 18.981 19.000 0.017 0.000 0.986 341 A HN 0.464 nan 8.150 nan 0.000 0.510 342 T N 1.120 115.697 114.554 0.040 0.000 2.865 342 T HA 0.623 4.973 4.350 0.000 0.000 0.294 342 T C -0.837 173.893 174.700 0.051 0.000 1.119 342 T CA -0.504 61.620 62.100 0.040 0.000 1.007 342 T CB 1.781 70.669 68.868 0.033 0.000 1.225 342 T HN 0.583 nan 8.240 nan 0.000 0.515 343 V N 1.640 121.581 119.914 0.044 0.000 2.577 343 V HA 0.517 4.637 4.120 0.000 0.000 0.303 343 V C -0.647 175.471 176.094 0.039 0.000 1.042 343 V CA -0.790 61.540 62.300 0.049 0.000 0.872 343 V CB 1.824 33.674 31.823 0.046 0.000 0.998 343 V HN 0.868 nan 8.190 nan 0.000 0.423 344 E N 2.736 122.960 120.200 0.041 0.000 2.299 344 E HA 0.825 5.175 4.350 0.000 0.000 0.265 344 E C -1.604 175.015 176.600 0.032 0.000 0.911 344 E CA -0.893 55.525 56.400 0.030 0.000 0.789 344 E CB 3.070 32.783 29.700 0.022 0.000 1.246 344 E HN 0.392 nan 8.360 nan 0.000 0.427 345 V N 0.985 120.914 119.914 0.024 0.000 2.709 345 V HA 0.458 4.578 4.120 0.000 0.000 0.308 345 V C -0.738 175.364 176.094 0.013 0.000 1.062 345 V CA -0.693 61.622 62.300 0.026 0.000 0.901 345 V CB 1.938 33.780 31.823 0.031 0.000 1.003 345 V HN 0.619 nan 8.190 nan 0.000 0.425 346 S N 3.350 119.055 115.700 0.009 0.000 2.532 346 S HA 0.540 5.010 4.470 0.000 0.000 0.299 346 S C 0.421 175.027 174.600 0.011 0.000 1.105 346 S CA -0.731 57.466 58.200 -0.005 0.000 1.018 346 S CB 1.457 64.639 63.200 -0.030 0.000 1.021 346 S HN 0.724 nan 8.310 nan 0.000 0.483 347 R N 2.544 123.055 120.500 0.018 0.000 2.362 347 R HA 0.239 4.579 4.340 0.000 0.000 0.227 347 R C 0.635 176.982 176.300 0.077 0.000 0.905 347 R CA 0.216 56.355 56.100 0.064 0.000 1.067 347 R CB 0.364 30.718 30.300 0.091 0.000 1.078 347 R HN 0.645 nan 8.270 nan 0.000 0.516 348 E N 0.667 120.866 120.200 -0.002 0.000 2.511 348 E HA -0.017 4.333 4.350 0.000 0.000 0.209 348 E C -0.490 176.097 176.600 -0.022 0.000 0.986 348 E CA -0.239 56.141 56.400 -0.032 0.000 0.974 348 E CB 0.406 30.025 29.700 -0.134 0.000 1.030 348 E HN 0.108 nan 8.360 nan 0.000 0.490 349 D N 1.684 122.063 120.400 -0.033 0.000 2.531 349 D HA -0.073 4.567 4.640 0.000 0.000 0.239 349 D C 0.390 176.659 176.300 -0.052 0.000 1.144 349 D CA 0.728 54.689 54.000 -0.066 0.000 0.869 349 D CB 0.294 41.029 40.800 -0.108 0.000 1.160 349 D HN 0.027 nan 8.370 nan 0.000 0.484 350 R N 1.905 122.370 120.500 -0.057 0.000 3.794 350 R HA -0.245 4.095 4.340 0.000 0.000 0.485 350 R C 0.011 176.313 176.300 0.002 0.000 0.241 350 R CA 1.670 57.746 56.100 -0.039 0.000 1.522 350 R CB -1.123 29.141 30.300 -0.061 0.000 0.988 350 R HN 0.783 nan 8.270 nan 0.000 0.570 351 D N 0.826 121.233 120.400 0.012 0.000 3.038 351 D HA 0.070 4.710 4.640 0.000 0.000 0.243 351 D C 0.256 176.587 176.300 0.052 0.000 1.245 351 D CA -0.005 54.017 54.000 0.037 0.000 0.871 351 D CB -0.217 40.598 40.800 0.025 0.000 1.089 351 D HN 0.241 nan 8.370 nan 0.000 0.464 352 N N 0.144 118.885 118.700 0.069 0.000 2.197 352 N HA -0.038 4.702 4.740 0.000 0.000 0.184 352 N C 1.069 176.661 175.510 0.137 0.000 1.030 352 N CA 0.263 53.363 53.050 0.083 0.000 0.851 352 N CB -0.559 37.972 38.487 0.073 0.000 1.003 352 N HN 0.169 nan 8.380 nan 0.000 0.430 353 F N 1.842 121.787 119.950 -0.009 0.000 2.115 353 F HA -0.172 4.355 4.527 0.000 0.000 0.300 353 F C 1.744 177.542 175.800 -0.002 0.000 1.092 353 F CA 1.118 59.114 58.000 -0.005 0.000 1.245 353 F CB -0.370 38.626 39.000 -0.008 0.000 0.995 353 F HN -0.166 nan 8.300 nan 0.000 0.481 354 V N -0.685 119.236 119.914 0.011 0.000 3.623 354 V HA -0.053 4.067 4.120 0.000 0.000 0.271 354 V C 1.588 177.643 176.094 -0.066 0.000 1.248 354 V CA 0.995 63.241 62.300 -0.089 0.000 1.156 354 V CB -0.564 31.252 31.823 -0.013 0.000 0.870 354 V HN 0.230 nan 8.190 nan 0.000 0.453 355 K N -0.061 120.320 120.400 -0.032 0.000 2.438 355 K HA 0.250 4.570 4.320 0.000 0.000 0.206 355 K C -0.211 176.377 176.600 -0.019 0.000 1.081 355 K CA -0.226 56.049 56.287 -0.019 0.000 1.053 355 K CB 0.479 32.984 32.500 0.007 0.000 0.908 355 K HN 0.391 nan 8.250 nan 0.000 0.556 356 N N 1.747 120.427 118.700 -0.033 0.000 2.648 356 N HA -0.158 4.582 4.740 0.000 0.000 0.265 356 N C -0.890 174.629 175.510 0.016 0.000 1.100 356 N CA 0.972 54.010 53.050 -0.019 0.000 0.715 356 N CB -0.487 37.981 38.487 -0.033 0.000 0.881 356 N HN 0.189 nan 8.380 nan 0.000 0.548 357 M N 0.665 120.288 119.600 0.039 0.000 2.531 357 M HA 0.486 4.966 4.480 0.000 0.000 0.286 357 M C -0.553 175.784 176.300 0.063 0.000 1.232 357 M CA -0.608 54.722 55.300 0.051 0.000 0.877 357 M CB 2.049 34.681 32.600 0.053 0.000 1.726 357 M HN -0.003 nan 8.290 nan 0.000 0.463 358 L N 0.649 121.911 121.223 0.065 0.000 2.341 358 L HA 0.763 5.103 4.340 0.000 0.000 0.267 358 L C -0.088 176.828 176.870 0.078 0.000 1.009 358 L CA -0.157 54.722 54.840 0.065 0.000 0.819 358 L CB 2.253 44.348 42.059 0.060 0.000 1.323 358 L HN 0.677 nan 8.230 nan 0.000 0.425 359 T N 2.967 117.560 114.554 0.065 0.000 2.840 359 T HA 0.636 4.986 4.350 0.000 0.000 0.287 359 T C -0.347 174.408 174.700 0.092 0.000 0.991 359 T CA -0.190 61.965 62.100 0.092 0.000 0.964 359 T CB 0.714 69.578 68.868 -0.007 0.000 0.954 359 T HN 0.250 nan 8.240 nan 0.000 0.438 360 I N 4.210 124.862 120.570 0.136 0.000 2.330 360 I HA 0.417 4.587 4.170 0.000 0.000 0.289 360 I C -0.727 175.474 176.117 0.139 0.000 1.001 360 I CA -0.937 60.423 61.300 0.100 0.000 1.193 360 I CB 1.356 39.396 38.000 0.067 0.000 1.345 360 I HN 0.308 nan 8.210 nan 0.000 0.461 361 L N 7.731 129.024 121.223 0.117 0.000 2.317 361 L HA 0.579 4.919 4.340 0.000 0.000 0.281 361 L C -0.985 175.960 176.870 0.125 0.000 1.024 361 L CA -0.123 54.809 54.840 0.152 0.000 0.810 361 L CB 1.612 43.738 42.059 0.112 0.000 1.240 361 L HN 0.744 nan 8.230 nan 0.000 0.427 362 C N 5.968 125.373 119.300 0.174 0.000 2.383 362 C HA 0.801 5.261 4.460 0.000 0.000 0.330 362 C C -0.615 174.500 174.990 0.208 0.000 1.168 362 C CA -0.196 58.932 59.018 0.183 0.000 1.374 362 C CB 0.052 27.926 27.740 0.223 0.000 2.014 362 C HN 1.010 nan 8.230 nan 0.000 0.439 363 E N 4.080 124.355 120.200 0.125 0.000 2.456 363 E HA 0.835 5.185 4.350 0.000 0.000 0.276 363 E C -1.423 175.210 176.600 0.055 0.000 0.981 363 E CA -0.719 55.736 56.400 0.091 0.000 0.814 363 E CB 1.972 31.723 29.700 0.086 0.000 1.382 363 E HN 0.746 nan 8.360 nan 0.000 0.459 364 E N 0.286 120.508 120.200 0.037 0.000 2.401 364 E HA 0.472 4.822 4.350 0.000 0.000 0.280 364 E C -1.378 175.238 176.600 0.026 0.000 1.039 364 E CA -1.119 55.297 56.400 0.027 0.000 0.814 364 E CB 1.794 31.502 29.700 0.014 0.000 1.275 364 E HN 0.462 nan 8.360 nan 0.000 0.448 365 R N 2.068 122.587 120.500 0.030 0.000 2.422 365 R HA 0.467 4.807 4.340 0.000 0.000 0.307 365 R C -0.569 175.759 176.300 0.046 0.000 1.004 365 R CA -0.493 55.628 56.100 0.036 0.000 0.882 365 R CB 1.100 31.422 30.300 0.037 0.000 1.164 365 R HN 0.431 nan 8.270 nan 0.000 0.489 366 L N 1.161 122.411 121.223 0.045 0.000 2.347 366 L HA 0.931 5.271 4.340 0.000 0.000 0.268 366 L C -0.130 176.789 176.870 0.081 0.000 1.019 366 L CA -1.215 53.661 54.840 0.061 0.000 0.806 366 L CB 1.699 43.781 42.059 0.037 0.000 1.339 366 L HN 0.634 nan 8.230 nan 0.000 0.463 367 A N 1.466 124.353 122.820 0.112 0.000 2.518 367 A HA 0.560 4.880 4.320 0.000 0.000 0.295 367 A C -1.938 175.745 177.584 0.164 0.000 1.052 367 A CA -0.332 51.785 52.037 0.134 0.000 0.824 367 A CB 1.218 20.306 19.000 0.147 0.000 1.325 367 A HN 0.388 nan 8.150 nan 0.000 0.394 368 L N 2.609 123.897 121.223 0.109 0.000 2.305 368 L HA 0.860 5.200 4.340 0.000 0.000 0.284 368 L C 0.208 177.070 176.870 -0.014 0.000 1.013 368 L CA -0.190 54.661 54.840 0.020 0.000 0.819 368 L CB 1.199 43.242 42.059 -0.026 0.000 1.227 368 L HN 1.145 nan 8.230 nan 0.000 0.417 369 A N 4.392 127.190 122.820 -0.037 0.000 2.305 369 A HA 0.633 4.953 4.320 0.000 0.000 0.322 369 A C -0.904 176.465 177.584 -0.359 0.000 1.187 369 A CA -0.475 51.575 52.037 0.022 0.000 0.825 369 A CB 0.380 19.575 19.000 0.324 0.000 1.164 369 A HN 0.772 nan 8.150 nan 0.000 0.498 370 H N 3.183 122.325 119.070 0.121 0.000 2.718 370 H HA 0.223 4.779 4.556 0.000 0.000 0.295 370 H C -0.153 175.279 175.328 0.172 0.000 1.051 370 H CA -0.047 56.030 56.048 0.048 0.000 1.260 370 H CB 0.537 30.348 29.762 0.081 0.000 1.403 370 H HN 0.872 nan 8.280 nan 0.000 0.488 371 Y N 1.713 121.939 120.300 -0.123 0.000 2.153 371 Y HA 0.001 4.551 4.550 0.000 0.000 0.289 371 Y C 0.715 176.609 175.900 -0.010 0.000 1.119 371 Y CA 0.196 58.220 58.100 -0.127 0.000 1.116 371 Y CB 0.431 38.775 38.460 -0.194 0.000 1.004 371 Y HN 0.065 nan 8.280 nan 0.000 0.501 372 R N 0.638 121.186 120.500 0.081 0.000 2.312 372 R HA 0.211 4.551 4.340 0.000 0.000 0.310 372 R C -2.439 173.843 176.300 -0.030 0.000 1.064 372 R CA -1.590 54.509 56.100 -0.002 0.000 0.983 372 R CB 1.057 31.264 30.300 -0.156 0.000 1.139 372 R HN 0.037 nan 8.270 nan 0.000 0.536 373 P HA -0.061 nan 4.420 nan 0.000 0.222 373 P C 0.506 177.780 177.300 -0.043 0.000 1.153 373 P CA 0.893 63.982 63.100 -0.018 0.000 0.798 373 P CB 0.427 32.128 31.700 0.002 0.000 0.796 374 T N -1.204 113.337 114.554 -0.022 0.000 3.077 374 T HA -0.036 4.314 4.350 0.000 0.000 0.269 374 T C 1.605 176.279 174.700 -0.043 0.000 1.146 374 T CA 1.216 63.303 62.100 -0.021 0.000 1.091 374 T CB -0.567 68.311 68.868 0.016 0.000 0.892 374 T HN 0.077 nan 8.240 nan 0.000 0.533 375 A N 0.599 123.365 122.820 -0.090 0.000 2.308 375 A HA 0.502 4.822 4.320 0.000 0.000 0.217 375 A C 0.628 178.076 177.584 -0.227 0.000 1.216 375 A CA -0.200 51.748 52.037 -0.147 0.000 0.864 375 A CB 0.033 18.884 19.000 -0.249 0.000 0.902 375 A HN 0.520 nan 8.150 nan 0.000 0.499 376 I N 1.710 122.171 120.570 -0.183 0.000 2.466 376 I HA 0.372 4.542 4.170 0.000 0.000 0.289 376 I C -1.279 174.773 176.117 -0.109 0.000 1.026 376 I CA -0.691 60.482 61.300 -0.212 0.000 1.078 376 I CB 1.905 39.795 38.000 -0.183 0.000 1.249 376 I HN -0.049 nan 8.210 nan 0.000 0.429 377 I N 5.698 126.221 120.570 -0.078 0.000 2.474 377 I HA 0.457 4.627 4.170 0.000 0.000 0.294 377 I C -0.254 175.787 176.117 -0.127 0.000 1.005 377 I CA -0.740 60.534 61.300 -0.043 0.000 1.113 377 I CB 1.662 39.694 38.000 0.054 0.000 1.289 377 I HN 0.591 nan 8.210 nan 0.000 0.436 378 K N 3.549 123.839 120.400 -0.184 0.000 2.316 378 K HA 0.815 5.135 4.320 0.000 0.000 0.251 378 K C -0.641 175.677 176.600 -0.470 0.000 0.934 378 K CA -0.441 55.644 56.287 -0.337 0.000 0.802 378 K CB 2.571 34.971 32.500 -0.168 0.000 1.171 378 K HN 0.912 nan 8.250 nan 0.000 0.426 379 G N 0.719 108.953 108.800 -0.942 0.000 2.687 379 G HA2 0.477 4.437 3.960 0.000 0.000 0.291 379 G HA3 0.477 4.437 3.960 0.000 0.000 0.291 379 G C -1.531 173.308 174.900 -0.101 0.000 1.420 379 G CA -0.495 44.237 45.100 -0.613 0.000 0.796 379 G HN 0.429 nan 8.290 nan 0.000 0.485 380 T N 0.677 115.398 114.554 0.278 0.000 2.879 380 T HA 0.475 4.825 4.350 0.000 0.000 0.290 380 T C -1.114 173.820 174.700 0.389 0.000 0.993 380 T CA -0.188 62.140 62.100 0.379 0.000 0.975 380 T CB 0.959 69.957 68.868 0.217 0.000 0.981 380 T HN 0.261 nan 8.240 nan 0.000 0.439 381 F N 2.260 122.325 119.950 0.191 0.000 2.506 381 F HA 0.274 4.801 4.527 0.000 0.000 0.371 381 F C 1.237 177.087 175.800 0.084 0.000 1.078 381 F CA -0.415 57.637 58.000 0.087 0.000 1.195 381 F CB 0.466 39.493 39.000 0.044 0.000 1.099 381 F HN 0.353 nan 8.300 nan 0.000 0.548 382 S N 2.724 118.546 115.700 0.202 0.000 2.415 382 S HA 0.284 4.754 4.470 0.000 0.000 0.313 382 S C 0.076 174.756 174.600 0.134 0.000 1.067 382 S CA -0.828 57.463 58.200 0.150 0.000 1.099 382 S CB 0.138 63.406 63.200 0.114 0.000 0.991 382 S HN 0.660 nan 8.310 nan 0.000 0.491 383 S N 2.587 118.365 115.700 0.131 0.000 2.645 383 S HA 0.918 5.388 4.470 0.000 0.000 0.266 383 S C 0.476 175.121 174.600 0.074 0.000 1.258 383 S CA -0.451 57.811 58.200 0.104 0.000 0.990 383 S CB 1.366 64.621 63.200 0.092 0.000 0.967 383 S HN 0.852 nan 8.310 nan 0.000 0.556 384 G N 0.000 108.837 108.800 0.062 0.000 5.446 384 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 384 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 384 G CA 0.000 nan 45.100 nan 0.000 0.502 384 G HN 0.000 nan 8.290 nan 0.000 0.925