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_G 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 4.507 125.728 121.223 -0.002 0.000 2.302 105 L HA 0.735 5.075 4.340 0.000 0.000 0.285 105 L C 0.753 177.622 176.870 -0.003 0.000 1.090 105 L CA 0.486 55.325 54.840 -0.003 0.000 0.866 105 L CB 0.533 42.590 42.059 -0.002 0.000 1.244 105 L HN 0.638 nan 8.230 nan 0.000 0.435 106 G N 1.140 109.938 108.800 -0.003 0.000 2.552 106 G HA2 0.429 4.389 3.960 0.000 0.000 0.318 106 G HA3 0.429 4.389 3.960 0.000 0.000 0.318 106 G C 0.191 175.089 174.900 -0.003 0.000 1.240 106 G CA 0.024 45.122 45.100 -0.003 0.000 1.002 106 G HN 0.540 nan 8.290 nan 0.000 0.493 107 S N -0.661 115.037 115.700 -0.004 0.000 2.583 107 S HA 0.174 4.644 4.470 0.000 0.000 0.239 107 S C 0.094 174.691 174.600 -0.004 0.000 0.966 107 S CA -0.390 57.807 58.200 -0.004 0.000 0.973 107 S CB -0.385 62.812 63.200 -0.004 0.000 0.794 107 S HN 0.676 nan 8.310 nan 0.000 0.463 108 D N 0.425 120.822 120.400 -0.004 0.000 2.332 108 D HA 0.513 5.153 4.640 0.000 0.000 0.252 108 D C 1.368 177.666 176.300 -0.004 0.000 1.050 108 D CA -0.338 53.659 54.000 -0.004 0.000 0.970 108 D CB 1.494 42.291 40.800 -0.004 0.000 1.141 108 D HN 0.060 nan 8.370 nan 0.000 0.485 109 A N 1.705 124.523 122.820 -0.004 0.000 1.923 109 A HA -0.319 4.001 4.320 0.000 0.000 0.222 109 A C 1.527 179.108 177.584 -0.004 0.000 1.258 109 A CA 2.352 54.387 52.037 -0.004 0.000 0.670 109 A CB -0.856 18.141 19.000 -0.004 0.000 0.834 109 A HN 0.738 nan 8.150 nan 0.000 0.470 110 D N -0.775 119.623 120.400 -0.003 0.000 2.309 110 D HA -0.013 4.627 4.640 0.000 0.000 0.212 110 D C 1.594 177.892 176.300 -0.003 0.000 0.968 110 D CA 1.186 55.184 54.000 -0.003 0.000 0.882 110 D CB -0.035 40.763 40.800 -0.003 0.000 0.918 110 D HN 0.430 nan 8.370 nan 0.000 0.503 111 S N -0.573 115.125 115.700 -0.003 0.000 4.089 111 S HA 0.482 4.952 4.470 0.000 0.000 0.191 111 S C 0.969 175.568 174.600 -0.003 0.000 0.964 111 S CA 0.257 58.455 58.200 -0.003 0.000 1.612 111 S CB 0.538 63.736 63.200 -0.003 0.000 0.736 111 S HN 0.086 nan 8.310 nan 0.000 0.773 112 A N 0.325 123.143 122.820 -0.003 0.000 2.460 112 A HA 0.460 4.780 4.320 0.000 0.000 0.258 112 A C 1.571 179.152 177.584 -0.004 0.000 1.300 112 A CA 0.636 52.671 52.037 -0.003 0.000 0.913 112 A CB -0.897 18.101 19.000 -0.003 0.000 1.031 112 A HN 0.682 nan 8.150 nan 0.000 0.512 113 G N 0.122 108.919 108.800 -0.004 0.000 2.462 113 G HA2 -0.193 3.767 3.960 0.000 0.000 0.220 113 G HA3 -0.193 3.767 3.960 0.000 0.000 0.220 113 G C 1.586 176.483 174.900 -0.005 0.000 1.121 113 G CA 1.367 46.464 45.100 -0.004 0.000 0.758 113 G HN 0.502 nan 8.290 nan 0.000 0.559 114 S N 0.636 116.333 115.700 -0.004 0.000 2.399 114 S HA -0.012 4.458 4.470 0.000 0.000 0.231 114 S C 2.172 176.770 174.600 -0.004 0.000 1.022 114 S CA 0.638 58.836 58.200 -0.004 0.000 0.983 114 S CB -0.203 62.995 63.200 -0.004 0.000 0.803 114 S HN 0.356 nan 8.310 nan 0.000 0.480 115 L N 0.350 121.570 121.223 -0.004 0.000 2.261 115 L HA -0.013 4.327 4.340 0.000 0.000 0.216 115 L C 0.204 177.071 176.870 -0.004 0.000 1.114 115 L CA 0.518 55.356 54.840 -0.004 0.000 0.777 115 L CB -0.468 41.589 42.059 -0.004 0.000 0.910 115 L HN 0.229 nan 8.230 nan 0.000 0.440 116 I N -0.207 120.360 120.570 -0.005 0.000 2.353 116 I HA 0.129 4.299 4.170 0.000 0.000 0.293 116 I C 0.287 176.401 176.117 -0.006 0.000 0.992 116 I CA 0.320 61.617 61.300 -0.005 0.000 1.268 116 I CB 1.383 39.380 38.000 -0.006 0.000 1.387 116 I HN 0.021 nan 8.210 nan 0.000 0.478 117 Q N 7.358 127.155 119.800 -0.006 0.000 2.293 117 Q HA 0.559 4.899 4.340 0.000 0.000 0.261 117 Q C -2.377 173.618 176.000 -0.008 0.000 0.960 117 Q CA -1.748 54.051 55.803 -0.007 0.000 0.882 117 Q CB 1.295 30.029 28.738 -0.007 0.000 1.275 117 Q HN 0.381 nan 8.270 nan 0.000 0.445 118 P HA 0.020 nan 4.420 nan 0.000 0.269 118 P C -0.869 176.424 177.300 -0.011 0.000 1.209 118 P CA -0.024 63.070 63.100 -0.010 0.000 0.776 118 P CB 0.460 32.153 31.700 -0.011 0.000 0.876 119 M N 2.165 121.758 119.600 -0.012 0.000 2.235 119 M HA 0.130 4.610 4.480 0.000 0.000 0.351 119 M C -0.062 176.228 176.300 -0.016 0.000 1.178 119 M CA -0.360 54.932 55.300 -0.013 0.000 1.143 119 M CB 0.706 33.299 32.600 -0.012 0.000 1.530 119 M HN 0.334 nan 8.290 nan 0.000 0.461 120 Q N 4.080 123.870 119.800 -0.017 0.000 2.274 120 Q HA 0.330 4.670 4.340 0.000 0.000 0.256 120 Q C -1.290 174.695 176.000 -0.024 0.000 0.927 120 Q CA -0.782 55.009 55.803 -0.021 0.000 0.939 120 Q CB 0.933 29.659 28.738 -0.021 0.000 1.201 120 Q HN 0.739 nan 8.270 nan 0.000 0.426 121 I N 7.619 128.171 120.570 -0.029 0.000 2.581 121 I HA 0.089 4.259 4.170 0.000 0.000 0.285 121 I C -2.030 174.065 176.117 -0.038 0.000 1.129 121 I CA -1.656 59.624 61.300 -0.033 0.000 1.397 121 I CB 0.555 38.532 38.000 -0.038 0.000 1.399 121 I HN 0.552 nan 8.210 nan 0.000 0.537 122 P HA 0.384 nan 4.420 nan 0.000 0.275 122 P C -0.046 177.230 177.300 -0.040 0.000 1.276 122 P CA -0.032 63.049 63.100 -0.031 0.000 0.782 122 P CB 0.597 32.285 31.700 -0.020 0.000 0.851 123 G N 2.945 111.711 108.800 -0.055 0.000 2.895 123 G HA2 -0.104 3.856 3.960 0.000 0.000 0.686 123 G HA3 -0.104 3.856 3.960 0.000 0.000 0.686 123 G C -0.976 173.852 174.900 -0.120 0.000 1.108 123 G CA -0.998 44.058 45.100 -0.075 0.000 0.761 123 G HN 0.386 nan 8.290 nan 0.000 0.611 124 I N 2.458 122.903 120.570 -0.209 0.000 2.365 124 I HA 0.390 4.560 4.170 0.000 0.000 0.291 124 I C 1.218 177.207 176.117 -0.212 0.000 1.004 124 I CA -1.004 60.111 61.300 -0.310 0.000 1.311 124 I CB 1.469 39.047 38.000 -0.703 0.000 1.401 124 I HN 0.489 nan 8.210 nan 0.000 0.491 125 I N 6.606 127.094 120.570 -0.137 0.000 2.452 125 I HA 0.132 4.302 4.170 0.000 0.000 0.287 125 I C 0.328 176.435 176.117 -0.016 0.000 1.079 125 I CA -0.028 61.236 61.300 -0.061 0.000 1.387 125 I CB 0.411 38.382 38.000 -0.048 0.000 1.404 125 I HN 0.523 nan 8.210 nan 0.000 0.522 126 M N 8.616 128.249 119.600 0.056 0.000 2.216 126 M HA 0.332 4.812 4.480 0.000 0.000 0.356 126 M C -1.910 174.364 176.300 -0.044 0.000 1.205 126 M CA -1.196 54.175 55.300 0.118 0.000 1.122 126 M CB 1.230 33.927 32.600 0.161 0.000 1.571 126 M HN 0.327 nan 8.290 nan 0.000 0.464 127 P HA 0.265 nan 4.420 nan 0.000 0.327 127 P C -0.890 176.199 177.300 -0.350 0.000 1.414 127 P CA 0.393 63.380 63.100 -0.188 0.000 0.823 127 P CB 0.004 31.601 31.700 -0.173 0.000 1.899 128 G N -0.948 107.574 108.800 -0.464 0.000 3.081 128 G HA2 -0.067 3.893 3.960 0.000 0.000 0.603 128 G HA3 -0.067 3.893 3.960 0.000 0.000 0.603 128 G C -0.587 174.287 174.900 -0.043 0.000 1.106 128 G CA -0.924 43.927 45.100 -0.415 0.000 1.001 128 G HN 0.295 nan 8.290 nan 0.000 0.445 129 L N 1.520 122.794 121.223 0.085 0.000 2.492 129 L HA 0.231 4.571 4.340 0.000 0.000 0.280 129 L C 1.508 178.413 176.870 0.058 0.000 1.240 129 L CA 0.720 55.600 54.840 0.066 0.000 0.831 129 L CB 0.054 42.161 42.059 0.080 0.000 1.100 129 L HN 0.651 nan 8.230 nan 0.000 0.505 130 R N 2.743 123.267 120.500 0.039 0.000 2.280 130 R HA 0.450 4.790 4.340 0.000 0.000 0.326 130 R C -0.195 176.122 176.300 0.029 0.000 1.080 130 R CA -0.433 55.685 56.100 0.031 0.000 1.002 130 R CB 0.603 30.918 30.300 0.024 0.000 1.136 130 R HN 0.610 nan 8.270 nan 0.000 0.509 131 R N 1.620 122.133 120.500 0.022 0.000 2.692 131 R HA 0.331 4.671 4.340 0.000 0.000 0.269 131 R C -1.283 175.008 176.300 -0.015 0.000 1.030 131 R CA -0.954 55.147 56.100 0.002 0.000 0.882 131 R CB 0.877 31.178 30.300 0.001 0.000 1.250 131 R HN 0.183 nan 8.270 nan 0.000 0.465 132 L N 0.785 121.985 121.223 -0.038 0.000 2.472 132 L HA 0.365 4.705 4.340 0.000 0.000 0.260 132 L C 0.197 177.028 176.870 -0.065 0.000 1.209 132 L CA -0.036 54.774 54.840 -0.050 0.000 0.817 132 L CB 0.948 42.969 42.059 -0.063 0.000 1.106 132 L HN 0.672 nan 8.230 nan 0.000 0.479 133 T N 0.310 114.819 114.554 -0.075 0.000 2.908 133 T HA 0.384 4.734 4.350 0.000 0.000 0.290 133 T C 1.390 176.013 174.700 -0.129 0.000 1.034 133 T CA -0.627 61.418 62.100 -0.092 0.000 1.010 133 T CB 1.659 70.481 68.868 -0.077 0.000 1.068 133 T HN 0.405 nan 8.240 nan 0.000 0.481 134 I N 0.950 121.427 120.570 -0.155 0.000 2.381 134 I HA -0.243 3.927 4.170 0.000 0.000 0.255 134 I C 2.722 178.730 176.117 -0.181 0.000 1.140 134 I CA 1.401 62.572 61.300 -0.214 0.000 1.404 134 I CB -0.211 37.669 38.000 -0.201 0.000 1.075 134 I HN 0.610 nan 8.210 nan 0.000 0.433 135 R N 1.118 121.540 120.500 -0.130 0.000 2.061 135 R HA -0.177 4.163 4.340 0.000 0.000 0.230 135 R C 1.887 178.128 176.300 -0.098 0.000 1.140 135 R CA 1.851 57.886 56.100 -0.107 0.000 0.940 135 R CB -0.191 30.056 30.300 -0.087 0.000 0.839 135 R HN 0.277 nan 8.270 nan 0.000 0.429 136 D N 0.687 121.037 120.400 -0.085 0.000 2.280 136 D HA -0.204 4.436 4.640 0.000 0.000 0.206 136 D C 1.800 178.065 176.300 -0.059 0.000 0.988 136 D CA 1.096 55.056 54.000 -0.065 0.000 0.886 136 D CB 0.019 40.786 40.800 -0.055 0.000 0.914 136 D HN 0.363 nan 8.370 nan 0.000 0.473 137 L N -0.004 121.169 121.223 -0.084 0.000 2.341 137 L HA 0.046 4.386 4.340 0.000 0.000 0.214 137 L C 1.189 178.066 176.870 0.011 0.000 1.115 137 L CA 0.177 54.987 54.840 -0.050 0.000 0.820 137 L CB 0.107 42.068 42.059 -0.162 0.000 0.944 137 L HN -0.078 nan 8.230 nan 0.000 0.452 138 L N -0.782 120.418 121.223 -0.039 0.000 2.431 138 L HA 0.446 4.786 4.340 0.000 0.000 0.260 138 L C 0.461 177.286 176.870 -0.075 0.000 1.098 138 L CA -0.641 54.179 54.840 -0.033 0.000 0.800 138 L CB 0.836 42.849 42.059 -0.077 0.000 1.210 138 L HN -0.094 nan 8.230 nan 0.000 0.465 139 A N 0.972 123.725 122.820 -0.112 0.000 2.316 139 A HA 0.542 4.862 4.320 0.000 0.000 0.284 139 A C -0.624 176.811 177.584 -0.250 0.000 1.115 139 A CA -0.318 51.630 52.037 -0.147 0.000 0.812 139 A CB 0.576 19.495 19.000 -0.134 0.000 1.064 139 A HN 0.730 nan 8.150 nan 0.000 0.489 140 Q N -0.076 119.567 119.800 -0.262 0.000 2.377 140 Q HA 0.660 5.000 4.340 0.000 0.000 0.271 140 Q C 0.056 175.780 176.000 -0.461 0.000 1.077 140 Q CA -0.544 55.055 55.803 -0.340 0.000 0.820 140 Q CB 2.514 31.128 28.738 -0.206 0.000 1.347 140 Q HN 0.959 nan 8.270 nan 0.000 0.444 141 G N 0.704 109.129 108.800 -0.625 0.000 2.827 141 G HA2 0.747 4.707 3.960 0.000 0.000 0.296 141 G HA3 0.747 4.707 3.960 0.000 0.000 0.296 141 G C -1.398 173.364 174.900 -0.231 0.000 1.362 141 G CA -0.726 43.974 45.100 -0.667 0.000 0.809 141 G HN 0.424 nan 8.290 nan 0.000 0.522 142 R N -1.123 119.425 120.500 0.080 0.000 2.698 142 R HA 0.748 5.088 4.340 0.000 0.000 0.275 142 R C -1.493 175.029 176.300 0.370 0.000 1.001 142 R CA -0.725 55.500 56.100 0.210 0.000 0.896 142 R CB 2.396 32.754 30.300 0.097 0.000 1.218 142 R HN 0.618 nan 8.270 nan 0.000 0.462 143 T N -0.628 114.074 114.554 0.246 0.000 2.889 143 T HA 0.277 4.627 4.350 0.000 0.000 0.315 143 T C -0.659 174.082 174.700 0.068 0.000 1.291 143 T CA -0.461 61.724 62.100 0.142 0.000 1.028 143 T CB 1.633 70.540 68.868 0.065 0.000 1.235 143 T HN 0.450 nan 8.240 nan 0.000 0.491 144 S N 1.904 117.622 115.700 0.031 0.000 2.526 144 S HA 0.442 4.912 4.470 0.000 0.000 0.245 144 S C 0.040 174.639 174.600 -0.003 0.000 1.103 144 S CA -0.459 57.752 58.200 0.017 0.000 1.095 144 S CB 0.172 63.380 63.200 0.015 0.000 0.826 144 S HN 0.596 nan 8.310 nan 0.000 0.468 145 S N 0.901 116.593 115.700 -0.014 0.000 2.709 145 S HA 0.448 4.918 4.470 0.000 0.000 0.302 145 S C 0.712 175.295 174.600 -0.028 0.000 1.127 145 S CA -0.622 57.559 58.200 -0.031 0.000 0.905 145 S CB 1.316 64.479 63.200 -0.061 0.000 1.151 145 S HN 0.269 nan 8.310 nan 0.000 0.510 146 N N 0.680 119.362 118.700 -0.030 0.000 2.416 146 N HA 0.325 5.065 4.740 0.000 0.000 0.177 146 N C -0.194 175.297 175.510 -0.032 0.000 1.036 146 N CA 0.980 54.016 53.050 -0.022 0.000 0.901 146 N CB 0.194 38.670 38.487 -0.017 0.000 0.976 146 N HN 0.728 nan 8.380 nan 0.000 0.444 147 A N -0.816 121.971 122.820 -0.055 0.000 2.586 147 A HA 0.578 4.898 4.320 0.000 0.000 0.290 147 A C -1.945 175.560 177.584 -0.132 0.000 1.086 147 A CA -0.745 51.249 52.037 -0.072 0.000 0.665 147 A CB 0.592 19.568 19.000 -0.040 0.000 1.279 147 A HN 0.079 nan 8.150 nan 0.000 0.423 148 L N 0.348 121.472 121.223 -0.165 0.000 2.365 148 L HA 0.616 4.956 4.340 0.000 0.000 0.273 148 L C -0.226 176.585 176.870 -0.099 0.000 1.000 148 L CA -0.305 54.378 54.840 -0.261 0.000 0.819 148 L CB 2.172 43.913 42.059 -0.529 0.000 1.284 148 L HN 0.821 nan 8.230 nan 0.000 0.418 149 E N 2.939 123.099 120.200 -0.068 0.000 2.149 149 E HA 0.307 4.657 4.350 0.000 0.000 0.255 149 E C -1.518 175.160 176.600 0.130 0.000 0.888 149 E CA -0.382 56.059 56.400 0.069 0.000 0.742 149 E CB 1.032 30.732 29.700 0.001 0.000 1.164 149 E HN 0.465 nan 8.360 nan 0.000 0.422 150 Y N -0.017 120.228 120.300 -0.092 0.000 2.654 150 Y HA 0.832 5.382 4.550 0.000 0.000 0.327 150 Y C -0.401 175.464 175.900 -0.058 0.000 1.122 150 Y CA -1.393 56.645 58.100 -0.104 0.000 1.227 150 Y CB 0.920 39.317 38.460 -0.105 0.000 1.370 150 Y HN -0.077 nan 8.280 nan 0.000 0.528 151 V N 1.278 121.172 119.914 -0.035 0.000 2.735 151 V HA 0.529 4.649 4.120 0.000 0.000 0.310 151 V C -0.563 175.504 176.094 -0.044 0.000 1.061 151 V CA -1.118 61.138 62.300 -0.073 0.000 0.913 151 V CB 1.770 33.591 31.823 -0.003 0.000 1.005 151 V HN 0.769 nan 8.190 nan 0.000 0.428 152 R N 1.639 122.121 120.500 -0.030 0.000 2.664 152 R HA 0.503 4.843 4.340 0.000 0.000 0.286 152 R C -0.474 175.851 176.300 0.042 0.000 0.967 152 R CA -0.728 55.380 56.100 0.012 0.000 0.933 152 R CB 2.376 32.654 30.300 -0.037 0.000 1.146 152 R HN 0.837 nan 8.270 nan 0.000 0.468 153 E N 2.419 122.609 120.200 -0.016 0.000 2.229 153 E HA 0.020 4.370 4.350 0.000 0.000 0.283 153 E C -0.196 176.309 176.600 -0.158 0.000 1.030 153 E CA -0.206 56.045 56.400 -0.248 0.000 0.836 153 E CB 0.915 30.468 29.700 -0.244 0.000 1.068 153 E HN 0.468 nan 8.360 nan 0.000 0.401 154 E N 2.875 122.952 120.200 -0.206 0.000 2.275 154 E HA 0.103 4.452 4.350 0.000 0.000 0.239 154 E C 0.040 176.596 176.600 -0.073 0.000 0.897 154 E CA 0.255 56.598 56.400 -0.095 0.000 1.044 154 E CB -0.028 29.632 29.700 -0.068 0.000 1.416 154 E HN 0.377 nan 8.360 nan 0.000 0.513 155 V N 2.680 122.552 119.914 -0.071 0.000 2.407 155 V HA 0.178 4.298 4.120 0.000 0.000 0.278 155 V C -0.494 175.622 176.094 0.037 0.000 1.037 155 V CA -0.468 61.821 62.300 -0.017 0.000 0.900 155 V CB 0.799 32.613 31.823 -0.015 0.000 0.983 155 V HN 0.196 nan 8.190 nan 0.000 0.459 156 F N 4.522 124.402 119.950 -0.116 0.000 2.359 156 F HA 0.488 5.015 4.527 0.000 0.000 0.370 156 F C 0.504 176.264 175.800 -0.067 0.000 1.077 156 F CA -1.140 56.795 58.000 -0.109 0.000 1.136 156 F CB 0.721 39.655 39.000 -0.109 0.000 1.387 156 F HN 0.505 nan 8.300 nan 0.000 0.468 157 T N 4.208 118.708 114.554 -0.090 0.000 2.776 157 T HA 0.077 4.427 4.350 0.000 0.000 0.292 157 T C 0.080 174.512 174.700 -0.446 0.000 0.921 157 T CA -0.215 61.739 62.100 -0.243 0.000 1.038 157 T CB -0.506 68.309 68.868 -0.088 0.000 0.910 157 T HN 0.566 nan 8.240 nan 0.000 0.536 158 N N 3.441 121.683 118.700 -0.764 0.000 2.558 158 N HA 0.122 4.862 4.740 0.000 0.000 0.233 158 N C 0.304 175.633 175.510 -0.301 0.000 1.038 158 N CA -0.551 52.080 53.050 -0.698 0.000 0.934 158 N CB 0.282 38.162 38.487 -1.012 0.000 1.175 158 N HN 0.235 nan 8.380 nan 0.000 0.512 159 N N 1.890 120.492 118.700 -0.163 0.000 2.295 159 N HA 0.102 4.842 4.740 0.000 0.000 0.221 159 N C -0.186 175.289 175.510 -0.058 0.000 1.129 159 N CA -0.114 52.879 53.050 -0.096 0.000 0.836 159 N CB 0.453 38.903 38.487 -0.063 0.000 1.040 159 N HN 0.602 nan 8.380 nan 0.000 0.494 160 A N 0.657 123.445 122.820 -0.053 0.000 2.555 160 A HA 0.213 4.533 4.320 0.000 0.000 0.233 160 A C 0.331 177.901 177.584 -0.025 0.000 1.060 160 A CA 0.566 52.592 52.037 -0.019 0.000 0.759 160 A CB 0.255 19.255 19.000 -0.001 0.000 0.995 160 A HN 0.324 nan 8.150 nan 0.000 0.506 161 D N -0.562 119.830 120.400 -0.013 0.000 2.992 161 D HA 0.392 5.032 4.640 0.000 0.000 0.349 161 D C -1.169 175.126 176.300 -0.008 0.000 1.393 161 D CA -0.273 53.718 54.000 -0.014 0.000 0.887 161 D CB 0.849 41.638 40.800 -0.019 0.000 1.447 161 D HN 0.422 nan 8.370 nan 0.000 0.524 162 V N 0.566 120.475 119.914 -0.008 0.000 2.686 162 V HA 0.650 4.770 4.120 0.000 0.000 0.295 162 V C -0.157 175.934 176.094 -0.004 0.000 1.057 162 V CA -0.389 61.908 62.300 -0.005 0.000 1.012 162 V CB 1.376 33.195 31.823 -0.006 0.000 1.006 162 V HN 0.398 nan 8.190 nan 0.000 0.477 163 V N 2.559 122.472 119.914 -0.002 0.000 2.733 163 V HA 0.691 4.811 4.120 0.000 0.000 0.306 163 V C 0.212 176.306 176.094 -0.001 0.000 1.084 163 V CA -0.721 61.578 62.300 -0.002 0.000 0.905 163 V CB 1.773 33.596 31.823 -0.000 0.000 1.010 163 V HN 1.057 nan 8.190 nan 0.000 0.424 164 A N 3.462 126.281 122.820 -0.002 0.000 2.386 164 A HA 0.567 4.887 4.320 0.000 0.000 0.248 164 A C 0.422 178.005 177.584 -0.000 0.000 1.082 164 A CA -0.308 51.728 52.037 -0.001 0.000 0.789 164 A CB 0.205 19.204 19.000 -0.002 0.000 1.025 164 A HN 1.013 nan 8.150 nan 0.000 0.490 165 E N 0.479 120.679 120.200 -0.000 0.000 2.392 165 E HA 0.363 4.713 4.350 0.000 0.000 0.256 165 E C -0.296 176.304 176.600 0.000 0.000 1.145 165 E CA -0.233 56.167 56.400 0.001 0.000 0.929 165 E CB 0.367 30.067 29.700 0.001 0.000 0.998 165 E HN 0.634 nan 8.360 nan 0.000 0.442 166 K N -1.810 118.590 120.400 0.001 0.000 3.584 166 K HA -0.237 4.083 4.320 0.000 0.000 0.300 166 K C -0.261 176.339 176.600 0.001 0.000 1.285 166 K CA 0.986 57.274 56.287 0.001 0.000 1.008 166 K CB -1.624 30.876 32.500 0.000 0.000 1.271 166 K HN 0.659 nan 8.250 nan 0.000 0.447 167 A N 1.110 123.930 122.820 0.000 0.000 2.303 167 A HA 0.582 4.902 4.320 0.000 0.000 0.317 167 A C -0.205 177.379 177.584 0.001 0.000 1.149 167 A CA -0.636 51.401 52.037 0.000 0.000 0.822 167 A CB 0.850 19.849 19.000 -0.001 0.000 1.131 167 A HN 0.220 nan 8.150 nan 0.000 0.493 168 L N 1.610 122.834 121.223 0.001 0.000 2.462 168 L HA 0.225 4.565 4.340 0.000 0.000 0.272 168 L C 0.361 177.232 176.870 0.001 0.000 1.166 168 L CA 0.552 55.393 54.840 0.001 0.000 0.880 168 L CB -0.330 41.730 42.059 0.001 0.000 1.142 168 L HN 0.697 nan 8.230 nan 0.000 0.473 169 K N 5.156 125.557 120.400 0.003 0.000 2.102 169 K HA 0.436 4.756 4.320 0.000 0.000 0.244 169 K C -2.180 174.422 176.600 0.003 0.000 1.021 169 K CA -1.515 54.774 56.287 0.003 0.000 0.913 169 K CB -0.147 32.357 32.500 0.006 0.000 1.062 169 K HN 0.532 nan 8.250 nan 0.000 0.485 170 P HA 0.100 nan 4.420 nan 0.000 0.279 170 P C -1.257 176.047 177.300 0.007 0.000 1.239 170 P CA -0.388 62.712 63.100 -0.000 0.000 0.789 170 P CB 0.730 32.426 31.700 -0.007 0.000 0.933 171 E N 1.621 121.825 120.200 0.006 0.000 2.175 171 E HA 0.436 4.786 4.350 0.000 0.000 0.278 171 E C -0.787 175.823 176.600 0.017 0.000 0.969 171 E CA -0.492 55.918 56.400 0.016 0.000 0.796 171 E CB 0.729 30.438 29.700 0.015 0.000 1.104 171 E HN 0.320 nan 8.360 nan 0.000 0.395 172 S N 2.878 118.603 115.700 0.041 0.000 2.766 172 S HA 0.504 4.974 4.470 0.000 0.000 0.307 172 S C -1.112 173.544 174.600 0.092 0.000 1.121 172 S CA -0.796 57.437 58.200 0.056 0.000 0.980 172 S CB 1.474 64.738 63.200 0.107 0.000 1.159 172 S HN 0.661 nan 8.310 nan 0.000 0.546 173 D N 0.118 120.600 120.400 0.137 0.000 2.706 173 D HA 0.426 5.066 4.640 0.000 0.000 0.225 173 D C -1.686 174.742 176.300 0.213 0.000 1.241 173 D CA -0.313 53.774 54.000 0.144 0.000 0.784 173 D CB 1.366 42.215 40.800 0.082 0.000 1.521 173 D HN 0.433 nan 8.370 nan 0.000 0.461 174 I N 1.031 121.698 120.570 0.161 0.000 2.608 174 I HA 0.382 4.552 4.170 0.000 0.000 0.295 174 I C -0.119 175.990 176.117 -0.013 0.000 1.049 174 I CA -0.615 60.713 61.300 0.047 0.000 1.063 174 I CB 2.445 40.417 38.000 -0.046 0.000 1.248 174 I HN 0.095 nan 8.210 nan 0.000 0.424 175 T N 4.873 119.296 114.554 -0.217 0.000 2.824 175 T HA 0.668 5.018 4.350 0.000 0.000 0.282 175 T C -0.799 173.681 174.700 -0.366 0.000 0.993 175 T CA -0.327 61.702 62.100 -0.120 0.000 0.967 175 T CB 0.952 69.788 68.868 -0.053 0.000 0.960 175 T HN 0.158 nan 8.240 nan 0.000 0.441 176 F N 1.125 121.069 119.950 -0.009 0.000 2.598 176 F HA 0.756 5.283 4.527 0.000 0.000 0.327 176 F C 0.591 176.370 175.800 -0.035 0.000 1.057 176 F CA -0.979 57.005 58.000 -0.026 0.000 0.957 176 F CB 1.906 40.883 39.000 -0.038 0.000 1.278 176 F HN 0.534 nan 8.300 nan 0.000 0.484 177 S N 0.235 116.016 115.700 0.135 0.000 2.541 177 S HA 0.519 4.989 4.470 0.000 0.000 0.280 177 S C -1.271 173.320 174.600 -0.015 0.000 1.112 177 S CA -1.095 57.127 58.200 0.037 0.000 0.925 177 S CB 1.970 65.166 63.200 -0.008 0.000 1.067 177 S HN 0.702 nan 8.310 nan 0.000 0.479 178 K N 1.679 122.060 120.400 -0.032 0.000 2.201 178 K HA 0.359 4.679 4.320 0.000 0.000 0.278 178 K C -0.799 175.736 176.600 -0.108 0.000 1.027 178 K CA -0.326 55.922 56.287 -0.065 0.000 0.909 178 K CB 0.543 33.023 32.500 -0.034 0.000 1.062 178 K HN 0.645 nan 8.250 nan 0.000 0.465 179 Q N 1.986 121.663 119.800 -0.205 0.000 2.413 179 Q HA 0.381 4.721 4.340 0.000 0.000 0.276 179 Q C -0.985 175.026 176.000 0.018 0.000 1.099 179 Q CA -0.727 54.937 55.803 -0.232 0.000 0.814 179 Q CB 2.473 30.796 28.738 -0.691 0.000 1.379 179 Q HN 0.688 nan 8.270 nan 0.000 0.436 180 T N 0.511 115.156 114.554 0.152 0.000 2.887 180 T HA 0.808 5.158 4.350 0.000 0.000 0.288 180 T C -1.055 173.799 174.700 0.257 0.000 1.021 180 T CA -0.701 61.521 62.100 0.203 0.000 1.000 180 T CB 1.651 70.571 68.868 0.087 0.000 1.034 180 T HN 0.586 nan 8.240 nan 0.000 0.467 181 A N 3.185 126.095 122.820 0.150 0.000 2.446 181 A HA 0.614 4.934 4.320 0.000 0.000 0.282 181 A C -0.289 177.288 177.584 -0.013 0.000 1.102 181 A CA -0.939 51.133 52.037 0.058 0.000 0.737 181 A CB 0.646 19.608 19.000 -0.064 0.000 1.212 181 A HN 0.725 nan 8.150 nan 0.000 0.434 182 N N 0.689 119.395 118.700 0.009 0.000 2.467 182 N HA 0.357 5.097 4.740 0.000 0.000 0.262 182 N C -0.267 175.239 175.510 -0.008 0.000 1.234 182 N CA -0.078 52.970 53.050 -0.003 0.000 0.952 182 N CB 1.577 40.070 38.487 0.010 0.000 1.158 182 N HN 0.337 nan 8.380 nan 0.000 0.463 183 V N 1.970 121.878 119.914 -0.010 0.000 2.439 183 V HA 0.276 4.396 4.120 0.000 0.000 0.282 183 V C 0.534 176.632 176.094 0.006 0.000 1.039 183 V CA -0.442 61.858 62.300 -0.000 0.000 0.913 183 V CB 1.125 32.948 31.823 -0.001 0.000 0.983 183 V HN 0.491 nan 8.190 nan 0.000 0.460 184 K N 2.167 122.573 120.400 0.009 0.000 2.354 184 K HA 0.719 5.039 4.320 0.000 0.000 0.238 184 K C -0.491 176.115 176.600 0.010 0.000 1.068 184 K CA -0.681 55.612 56.287 0.009 0.000 0.925 184 K CB 1.897 34.402 32.500 0.009 0.000 1.286 184 K HN 0.629 nan 8.250 nan 0.000 0.500 185 T N 1.078 115.639 114.554 0.011 0.000 2.879 185 T HA 0.567 4.917 4.350 0.000 0.000 0.290 185 T C -0.042 174.664 174.700 0.010 0.000 0.993 185 T CA -0.566 61.543 62.100 0.014 0.000 0.975 185 T CB 0.783 69.664 68.868 0.022 0.000 0.981 185 T HN 0.287 nan 8.240 nan 0.000 0.439 186 I N 2.609 123.181 120.570 0.003 0.000 2.404 186 I HA 0.835 5.005 4.170 0.000 0.000 0.293 186 I C 0.105 176.226 176.117 0.005 0.000 0.992 186 I CA -0.659 60.632 61.300 -0.016 0.000 1.149 186 I CB 1.579 39.550 38.000 -0.048 0.000 1.315 186 I HN 0.824 nan 8.210 nan 0.000 0.446 187 A N 4.785 127.613 122.820 0.014 0.000 2.544 187 A HA 0.810 5.130 4.320 0.000 0.000 0.291 187 A C -1.516 176.181 177.584 0.188 0.000 1.055 187 A CA -0.587 51.517 52.037 0.112 0.000 0.651 187 A CB 1.569 20.656 19.000 0.144 0.000 1.296 187 A HN 0.979 nan 8.150 nan 0.000 0.431 188 H N -1.554 117.558 119.070 0.071 0.000 3.024 188 H HA 0.746 5.302 4.556 0.000 0.000 0.324 188 H C -1.325 174.068 175.328 0.108 0.000 1.347 188 H CA -1.033 55.026 56.048 0.019 0.000 1.182 188 H CB 1.045 30.753 29.762 -0.089 0.000 1.889 188 H HN 1.260 nan 8.280 nan 0.000 0.528 189 W N 0.645 121.930 121.300 -0.025 0.000 3.032 189 W HA 0.729 5.389 4.660 0.000 0.000 0.341 189 W C -2.090 174.361 176.519 -0.113 0.000 1.202 189 W CA -1.313 55.972 57.345 -0.100 0.000 1.132 189 W CB 0.888 30.330 29.460 -0.031 0.000 1.465 189 W HN 0.476 nan 8.180 nan 0.000 0.576 190 V N 1.162 121.186 119.914 0.183 0.000 2.760 190 V HA 0.284 4.404 4.120 0.000 0.000 0.309 190 V C -0.655 175.604 176.094 0.276 0.000 1.077 190 V CA -0.765 61.572 62.300 0.062 0.000 0.910 190 V CB 1.771 33.572 31.823 -0.037 0.000 1.008 190 V HN 0.615 nan 8.190 nan 0.000 0.424 191 Q N 1.984 121.938 119.800 0.258 0.000 2.307 191 Q HA 0.784 5.124 4.340 0.000 0.000 0.262 191 Q C -0.582 175.493 176.000 0.125 0.000 0.961 191 Q CA -0.321 55.636 55.803 0.255 0.000 0.882 191 Q CB 1.819 30.762 28.738 0.342 0.000 1.264 191 Q HN 1.011 nan 8.270 nan 0.000 0.446 192 A N 2.375 125.253 122.820 0.096 0.000 2.469 192 A HA 0.597 4.917 4.320 0.000 0.000 0.299 192 A C -0.851 176.764 177.584 0.052 0.000 1.098 192 A CA -0.650 51.425 52.037 0.063 0.000 0.737 192 A CB 1.976 21.008 19.000 0.054 0.000 1.312 192 A HN 0.616 nan 8.150 nan 0.000 0.414 193 S N -0.233 115.491 115.700 0.040 0.000 2.549 193 S HA 0.124 4.594 4.470 0.000 0.000 0.283 193 S C 1.358 175.975 174.600 0.028 0.000 1.320 193 S CA -0.027 58.191 58.200 0.030 0.000 1.058 193 S CB 0.347 63.560 63.200 0.022 0.000 0.882 193 S HN 0.773 nan 8.310 nan 0.000 0.498 194 R N 2.934 123.448 120.500 0.023 0.000 2.096 194 R HA -0.131 4.209 4.340 0.000 0.000 0.235 194 R C 2.031 178.341 176.300 0.016 0.000 1.127 194 R CA 1.954 58.067 56.100 0.022 0.000 0.968 194 R CB -0.307 30.004 30.300 0.018 0.000 0.861 194 R HN 0.759 nan 8.270 nan 0.000 0.440 195 Q N -0.115 119.691 119.800 0.010 0.000 2.002 195 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 195 Q C 2.156 178.162 176.000 0.011 0.000 0.988 195 Q CA 2.299 58.106 55.803 0.007 0.000 0.843 195 Q CB -0.308 28.431 28.738 0.002 0.000 0.908 195 Q HN 0.140 nan 8.270 nan 0.000 0.420 196 V N 0.454 120.376 119.914 0.014 0.000 2.250 196 V HA -0.350 3.770 4.120 0.000 0.000 0.250 196 V C 2.181 178.287 176.094 0.020 0.000 1.060 196 V CA 1.880 64.190 62.300 0.016 0.000 1.030 196 V CB -0.627 31.208 31.823 0.021 0.000 0.643 196 V HN 0.479 nan 8.190 nan 0.000 0.445 197 M N -0.506 119.109 119.600 0.024 0.000 2.267 197 M HA -0.155 4.325 4.480 0.000 0.000 0.263 197 M C 1.766 178.080 176.300 0.023 0.000 1.063 197 M CA 1.545 56.862 55.300 0.027 0.000 1.090 197 M CB -1.184 31.435 32.600 0.031 0.000 1.392 197 M HN 0.445 nan 8.290 nan 0.000 0.422 198 D N -0.021 120.390 120.400 0.018 0.000 2.262 198 D HA -0.056 4.584 4.640 0.000 0.000 0.212 198 D C 1.450 177.757 176.300 0.012 0.000 0.964 198 D CA 0.759 54.768 54.000 0.015 0.000 0.875 198 D CB -0.056 40.752 40.800 0.014 0.000 0.996 198 D HN 0.283 nan 8.370 nan 0.000 0.497 199 D N 0.831 121.237 120.400 0.010 0.000 2.183 199 D HA 0.005 4.645 4.640 0.000 0.000 0.203 199 D C 0.640 176.943 176.300 0.006 0.000 0.969 199 D CA 0.558 54.562 54.000 0.006 0.000 0.842 199 D CB 0.233 41.036 40.800 0.004 0.000 0.957 199 D HN 0.032 nan 8.370 nan 0.000 0.484 200 A N 1.056 123.882 122.820 0.009 0.000 2.328 200 A HA 0.461 4.781 4.320 0.000 0.000 0.318 200 A C -1.861 175.731 177.584 0.014 0.000 1.347 200 A CA -1.219 50.823 52.037 0.008 0.000 0.842 200 A CB 1.486 20.491 19.000 0.007 0.000 1.148 200 A HN -0.145 nan 8.150 nan 0.000 0.499 201 P HA -0.173 nan 4.420 nan 0.000 0.215 201 P C 1.879 179.192 177.300 0.023 0.000 1.157 201 P CA 1.378 64.488 63.100 0.016 0.000 0.856 201 P CB -0.163 31.544 31.700 0.012 0.000 0.786 202 M N -1.509 118.101 119.600 0.017 0.000 2.202 202 M HA -0.109 4.371 4.480 0.000 0.000 0.262 202 M C 1.981 178.309 176.300 0.047 0.000 1.063 202 M CA 1.782 57.095 55.300 0.022 0.000 1.097 202 M CB -1.598 31.001 32.600 -0.002 0.000 1.382 202 M HN -0.135 nan 8.290 nan 0.000 0.413 203 L N 1.183 122.432 121.223 0.043 0.000 2.013 203 L HA -0.246 4.094 4.340 0.000 0.000 0.212 203 L C 2.697 179.631 176.870 0.106 0.000 1.073 203 L CA 2.252 57.137 54.840 0.076 0.000 0.753 203 L CB -1.005 41.086 42.059 0.053 0.000 0.890 203 L HN 0.560 nan 8.230 nan 0.000 0.432 204 Q N -1.314 118.529 119.800 0.071 0.000 2.084 204 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 204 Q C 2.398 178.439 176.000 0.068 0.000 0.978 204 Q CA 1.754 57.594 55.803 0.061 0.000 0.844 204 Q CB -0.182 28.581 28.738 0.042 0.000 0.898 204 Q HN 0.647 nan 8.270 nan 0.000 0.426 205 S N -0.704 115.041 115.700 0.074 0.000 2.374 205 S HA -0.224 4.246 4.470 0.000 0.000 0.227 205 S C 1.649 176.315 174.600 0.111 0.000 1.037 205 S CA 1.447 59.692 58.200 0.076 0.000 1.024 205 S CB -0.451 62.791 63.200 0.069 0.000 0.861 205 S HN 0.602 nan 8.310 nan 0.000 0.456 206 Y N 1.915 122.216 120.300 0.001 0.000 2.092 206 Y HA -0.021 4.529 4.550 0.000 0.000 0.282 206 Y C 2.035 177.937 175.900 0.004 0.000 1.126 206 Y CA 1.609 59.708 58.100 -0.002 0.000 1.111 206 Y CB -0.875 37.581 38.460 -0.007 0.000 0.987 206 Y HN 0.245 nan 8.280 nan 0.000 0.489 207 I N 0.644 121.204 120.570 -0.016 0.000 2.229 207 I HA -0.476 3.694 4.170 0.000 0.000 0.250 207 I C 1.932 177.976 176.117 -0.122 0.000 1.096 207 I CA 1.605 62.840 61.300 -0.109 0.000 1.358 207 I CB -0.574 37.422 38.000 -0.006 0.000 1.047 207 I HN 0.381 nan 8.210 nan 0.000 0.422 208 N N 1.073 119.738 118.700 -0.059 0.000 2.028 208 N HA -0.151 4.589 4.740 0.000 0.000 0.194 208 N C 1.565 177.044 175.510 -0.052 0.000 1.050 208 N CA 1.417 54.445 53.050 -0.036 0.000 0.848 208 N CB -0.746 37.740 38.487 -0.001 0.000 1.038 208 N HN 0.347 nan 8.380 nan 0.000 0.423 209 N N 0.836 119.498 118.700 -0.063 0.000 2.104 209 N HA -0.157 4.583 4.740 0.000 0.000 0.190 209 N C 1.809 177.265 175.510 -0.090 0.000 1.024 209 N CA 0.761 53.778 53.050 -0.055 0.000 0.853 209 N CB -0.226 38.238 38.487 -0.039 0.000 1.008 209 N HN 0.164 nan 8.380 nan 0.000 0.424 210 R N 1.281 121.619 120.500 -0.270 0.000 2.075 210 R HA 0.113 4.453 4.340 0.000 0.000 0.232 210 R C 2.242 178.517 176.300 -0.043 0.000 1.126 210 R CA 0.818 56.758 56.100 -0.267 0.000 0.963 210 R CB -0.744 29.171 30.300 -0.642 0.000 0.858 210 R HN 0.224 nan 8.270 nan 0.000 0.435 211 L N -0.409 120.774 121.223 -0.068 0.000 2.131 211 L HA -0.142 4.198 4.340 0.000 0.000 0.210 211 L C 2.326 179.312 176.870 0.193 0.000 1.092 211 L CA 1.196 56.040 54.840 0.006 0.000 0.759 211 L CB -0.273 41.689 42.059 -0.161 0.000 0.903 211 L HN 0.292 nan 8.230 nan 0.000 0.435 212 M N -2.005 117.658 119.600 0.106 0.000 2.193 212 M HA -0.201 4.279 4.480 0.000 0.000 0.265 212 M C 2.359 178.720 176.300 0.101 0.000 1.071 212 M CA 1.551 56.914 55.300 0.105 0.000 1.140 212 M CB -0.511 32.130 32.600 0.068 0.000 1.369 212 M HN 0.163 nan 8.290 nan 0.000 0.423 213 Y N 1.423 121.716 120.300 -0.011 0.000 2.070 213 Y HA -0.166 4.384 4.550 0.000 0.000 0.280 213 Y C 2.338 178.227 175.900 -0.018 0.000 1.148 213 Y CA 1.916 60.003 58.100 -0.022 0.000 1.125 213 Y CB -1.046 37.391 38.460 -0.038 0.000 0.975 213 Y HN 0.185 nan 8.280 nan 0.000 0.492 214 G N 0.340 109.148 108.800 0.012 0.000 2.475 214 G HA2 -0.313 3.647 3.960 0.000 0.000 0.220 214 G HA3 -0.313 3.647 3.960 0.000 0.000 0.220 214 G C 1.761 176.540 174.900 -0.202 0.000 1.125 214 G CA 1.128 46.175 45.100 -0.088 0.000 0.755 214 G HN 0.519 nan 8.290 nan 0.000 0.565 215 L N 0.661 121.800 121.223 -0.141 0.000 2.027 215 L HA 0.141 4.481 4.340 0.000 0.000 0.206 215 L C 3.171 179.931 176.870 -0.183 0.000 1.074 215 L CA 1.784 56.496 54.840 -0.213 0.000 0.745 215 L CB -0.324 41.696 42.059 -0.065 0.000 0.898 215 L HN 0.227 nan 8.230 nan 0.000 0.433 216 A N -0.399 122.324 122.820 -0.161 0.000 2.076 216 A HA -0.178 4.142 4.320 0.000 0.000 0.220 216 A C 2.159 179.609 177.584 -0.223 0.000 1.160 216 A CA 1.748 53.684 52.037 -0.168 0.000 0.653 216 A CB -0.805 18.111 19.000 -0.141 0.000 0.801 216 A HN 0.541 nan 8.150 nan 0.000 0.455 217 L N -1.021 120.019 121.223 -0.304 0.000 2.007 217 L HA -0.126 4.214 4.340 0.000 0.000 0.205 217 L C 2.448 179.205 176.870 -0.189 0.000 1.073 217 L CA 1.226 55.898 54.840 -0.280 0.000 0.744 217 L CB -0.517 41.347 42.059 -0.325 0.000 0.898 217 L HN 0.194 nan 8.230 nan 0.000 0.435 218 K N 0.300 120.589 120.400 -0.185 0.000 2.209 218 K HA -0.218 4.102 4.320 0.000 0.000 0.204 218 K C 1.825 178.353 176.600 -0.120 0.000 1.048 218 K CA 1.102 57.302 56.287 -0.146 0.000 0.940 218 K CB -0.190 32.211 32.500 -0.165 0.000 0.729 218 K HN 0.430 nan 8.250 nan 0.000 0.451 219 E N 1.385 121.509 120.200 -0.127 0.000 2.031 219 E HA -0.231 4.119 4.350 0.000 0.000 0.193 219 E C 1.923 178.469 176.600 -0.090 0.000 0.994 219 E CA 1.253 57.595 56.400 -0.097 0.000 0.800 219 E CB -0.014 29.630 29.700 -0.094 0.000 0.752 219 E HN 0.318 nan 8.360 nan 0.000 0.447 220 E N -0.395 119.741 120.200 -0.107 0.000 2.097 220 E HA -0.211 4.139 4.350 0.000 0.000 0.196 220 E C 1.995 178.543 176.600 -0.086 0.000 1.000 220 E CA 1.337 57.675 56.400 -0.103 0.000 0.804 220 E CB -0.441 29.189 29.700 -0.117 0.000 0.740 220 E HN 0.445 nan 8.360 nan 0.000 0.454 221 G N 0.536 109.285 108.800 -0.085 0.000 2.476 221 G HA2 -0.316 3.644 3.960 0.000 0.000 0.218 221 G HA3 -0.316 3.644 3.960 0.000 0.000 0.218 221 G C 1.522 176.393 174.900 -0.049 0.000 1.164 221 G CA 0.853 45.913 45.100 -0.067 0.000 0.768 221 G HN 0.217 nan 8.290 nan 0.000 0.560 222 Q N 0.064 119.836 119.800 -0.046 0.000 2.046 222 Q HA 0.080 4.420 4.340 0.000 0.000 0.200 222 Q C 2.863 178.856 176.000 -0.012 0.000 0.975 222 Q CA 0.622 56.410 55.803 -0.025 0.000 0.836 222 Q CB -0.546 28.178 28.738 -0.024 0.000 0.896 222 Q HN 0.508 nan 8.270 nan 0.000 0.428 223 L N 0.203 121.411 121.223 -0.026 0.000 2.137 223 L HA -0.235 4.105 4.340 0.000 0.000 0.213 223 L C 2.225 179.091 176.870 -0.006 0.000 1.085 223 L CA 0.832 55.663 54.840 -0.014 0.000 0.760 223 L CB -0.394 41.634 42.059 -0.052 0.000 0.893 223 L HN 0.190 nan 8.230 nan 0.000 0.434 224 L N -0.609 120.595 121.223 -0.032 0.000 2.370 224 L HA 0.096 4.436 4.340 0.000 0.000 0.191 224 L C 1.464 178.324 176.870 -0.017 0.000 1.203 224 L CA 1.272 56.091 54.840 -0.034 0.000 0.825 224 L CB -0.346 41.678 42.059 -0.058 0.000 1.048 224 L HN 0.115 nan 8.230 nan 0.000 0.487 225 N N 1.122 119.811 118.700 -0.019 0.000 2.441 225 N HA 0.103 4.843 4.740 0.000 0.000 0.225 225 N C 0.203 175.711 175.510 -0.004 0.000 1.208 225 N CA 0.550 53.594 53.050 -0.011 0.000 0.847 225 N CB -0.420 38.059 38.487 -0.013 0.000 1.121 225 N HN 0.418 nan 8.380 nan 0.000 0.479 226 G N 0.890 109.694 108.800 0.005 0.000 2.272 226 G HA2 -0.128 3.832 3.960 0.000 0.000 0.274 226 G HA3 -0.128 3.832 3.960 0.000 0.000 0.274 226 G C 1.026 175.938 174.900 0.019 0.000 1.136 226 G CA -0.262 44.848 45.100 0.016 0.000 1.098 226 G HN 0.141 nan 8.290 nan 0.000 0.425 227 D N 3.103 123.511 120.400 0.013 0.000 2.244 227 D HA -0.207 4.433 4.640 0.000 0.000 0.197 227 D C 2.286 178.599 176.300 0.022 0.000 1.006 227 D CA 2.103 56.112 54.000 0.014 0.000 0.888 227 D CB -0.245 40.561 40.800 0.011 0.000 0.912 227 D HN 0.854 nan 8.370 nan 0.000 0.452 228 G N -0.498 108.321 108.800 0.032 0.000 2.189 228 G HA2 -0.370 3.590 3.960 0.000 0.000 0.267 228 G HA3 -0.370 3.590 3.960 0.000 0.000 0.267 228 G C 0.818 175.738 174.900 0.034 0.000 0.975 228 G CA 1.590 46.715 45.100 0.042 0.000 0.644 228 G HN 0.609 nan 8.290 nan 0.000 0.537 229 T N -0.600 113.969 114.554 0.025 0.000 5.766 229 T HA 0.439 4.789 4.350 0.000 0.000 0.333 229 T C 2.328 177.041 174.700 0.021 0.000 0.879 229 T CA 1.726 63.838 62.100 0.021 0.000 1.262 229 T CB -0.671 68.207 68.868 0.016 0.000 1.367 229 T HN 0.984 nan 8.240 nan 0.000 0.321 230 G N 0.469 109.280 108.800 0.017 0.000 2.813 230 G HA2 -0.125 3.835 3.960 0.000 0.000 0.208 230 G HA3 -0.125 3.835 3.960 0.000 0.000 0.208 230 G C 1.105 176.014 174.900 0.016 0.000 1.395 230 G CA 1.121 46.231 45.100 0.016 0.000 0.849 230 G HN 0.729 nan 8.290 nan 0.000 0.617 231 D N 0.679 121.087 120.400 0.014 0.000 2.333 231 D HA 0.031 4.671 4.640 0.000 0.000 0.208 231 D C 0.690 176.998 176.300 0.013 0.000 0.984 231 D CA -0.114 53.894 54.000 0.013 0.000 0.873 231 D CB -0.047 40.760 40.800 0.012 0.000 0.935 231 D HN 0.141 nan 8.370 nan 0.000 0.521 232 N N 1.248 119.956 118.700 0.013 0.000 2.381 232 N HA 0.034 4.774 4.740 0.000 0.000 0.241 232 N C 0.486 176.008 175.510 0.020 0.000 1.279 232 N CA 0.108 53.165 53.050 0.012 0.000 0.896 232 N CB 1.335 39.828 38.487 0.011 0.000 1.118 232 N HN 0.099 nan 8.380 nan 0.000 0.438 233 L N 0.484 121.720 121.223 0.021 0.000 2.456 233 L HA 0.121 4.461 4.340 0.000 0.000 0.257 233 L C 1.057 177.962 176.870 0.059 0.000 1.162 233 L CA -0.305 54.556 54.840 0.035 0.000 0.808 233 L CB 0.539 42.615 42.059 0.028 0.000 1.136 233 L HN 0.538 nan 8.230 nan 0.000 0.466 234 E N 0.837 121.094 120.200 0.094 0.000 1.936 234 E HA 0.239 4.589 4.350 0.000 0.000 0.267 234 E C -0.110 176.625 176.600 0.225 0.000 1.076 234 E CA -0.485 55.999 56.400 0.140 0.000 0.870 234 E CB 0.670 30.479 29.700 0.181 0.000 1.093 234 E HN 0.673 nan 8.360 nan 0.000 0.411 235 G N 3.023 111.899 108.800 0.127 0.000 2.599 235 G HA2 0.072 4.032 3.960 0.000 0.000 0.264 235 G HA3 0.072 4.032 3.960 0.000 0.000 0.264 235 G C 0.967 175.871 174.900 0.007 0.000 1.200 235 G CA -0.542 44.624 45.100 0.111 0.000 0.896 235 G HN 0.640 nan 8.290 nan 0.000 0.536 236 L N 0.380 121.609 121.223 0.009 0.000 2.021 236 L HA -0.207 4.133 4.340 0.000 0.000 0.215 236 L C 2.696 179.509 176.870 -0.095 0.000 1.074 236 L CA 1.294 56.089 54.840 -0.076 0.000 0.760 236 L CB -0.287 41.815 42.059 0.071 0.000 0.889 236 L HN 0.478 nan 8.230 nan 0.000 0.433 237 N N 0.169 118.843 118.700 -0.043 0.000 2.223 237 N HA -0.198 4.542 4.740 0.000 0.000 0.185 237 N C 1.818 177.297 175.510 -0.051 0.000 1.016 237 N CA 1.148 54.173 53.050 -0.041 0.000 0.863 237 N CB -0.144 38.329 38.487 -0.023 0.000 0.983 237 N HN 0.279 nan 8.380 nan 0.000 0.429 238 K N 0.921 121.291 120.400 -0.051 0.000 2.211 238 K HA 0.024 4.344 4.320 0.000 0.000 0.203 238 K C 1.530 178.095 176.600 -0.058 0.000 1.050 238 K CA 0.705 56.970 56.287 -0.037 0.000 0.945 238 K CB 0.129 32.623 32.500 -0.010 0.000 0.732 238 K HN -0.090 nan 8.250 nan 0.000 0.451 239 V N 0.871 120.711 119.914 -0.123 0.000 2.685 239 V HA 0.218 4.338 4.120 0.000 0.000 0.244 239 V C 1.044 177.075 176.094 -0.105 0.000 1.054 239 V CA 0.447 62.666 62.300 -0.135 0.000 1.076 239 V CB -0.611 31.039 31.823 -0.288 0.000 0.725 239 V HN 0.430 nan 8.190 nan 0.000 0.467 240 A N 0.995 123.747 122.820 -0.113 0.000 2.632 240 A HA 0.098 4.418 4.320 0.000 0.000 0.229 240 A C 0.653 178.204 177.584 -0.054 0.000 1.047 240 A CA 0.894 52.882 52.037 -0.082 0.000 0.754 240 A CB -0.359 18.599 19.000 -0.071 0.000 0.969 240 A HN 0.442 nan 8.150 nan 0.000 0.509 241 T N 1.817 116.344 114.554 -0.045 0.000 2.882 241 T HA 0.542 4.892 4.350 0.000 0.000 0.287 241 T C 0.641 175.332 174.700 -0.014 0.000 0.992 241 T CA 0.315 62.399 62.100 -0.027 0.000 1.076 241 T CB 1.293 70.147 68.868 -0.024 0.000 0.961 241 T HN 1.205 nan 8.240 nan 0.000 0.490 242 A N 2.618 125.436 122.820 -0.003 0.000 2.445 242 A HA 0.340 4.660 4.320 0.000 0.000 0.242 242 A C -0.084 177.538 177.584 0.064 0.000 1.075 242 A CA -0.391 51.660 52.037 0.023 0.000 0.777 242 A CB -0.251 18.763 19.000 0.024 0.000 1.013 242 A HN 0.805 nan 8.150 nan 0.000 0.493 243 Y N 1.085 121.364 120.300 -0.035 0.000 2.683 243 Y HA 0.128 4.678 4.550 0.000 0.000 0.340 243 Y C 0.394 176.315 175.900 0.035 0.000 1.245 243 Y CA 0.327 58.438 58.100 0.018 0.000 1.485 243 Y CB 0.497 39.003 38.460 0.078 0.000 1.328 243 Y HN 0.670 nan 8.280 nan 0.000 0.603 244 D N 3.785 123.731 120.400 -0.757 0.000 2.468 244 D HA 0.108 4.748 4.640 0.000 0.000 0.218 244 D C 0.727 176.556 176.300 -0.784 0.000 1.155 244 D CA 0.103 53.750 54.000 -0.588 0.000 0.924 244 D CB 0.613 41.200 40.800 -0.355 0.000 1.029 244 D HN 0.773 nan 8.370 nan 0.000 0.515 245 T N 0.514 114.815 114.554 -0.422 0.000 2.778 245 T HA -0.236 4.114 4.350 0.000 0.000 0.269 245 T C 1.856 176.438 174.700 -0.196 0.000 1.050 245 T CA 1.542 63.515 62.100 -0.211 0.000 1.137 245 T CB -0.232 68.608 68.868 -0.047 0.000 0.860 245 T HN 0.465 nan 8.240 nan 0.000 0.468 246 S N 1.114 116.695 115.700 -0.198 0.000 2.584 246 S HA 0.072 4.542 4.470 0.000 0.000 0.240 246 S C 1.659 176.146 174.600 -0.187 0.000 0.975 246 S CA 0.408 58.518 58.200 -0.150 0.000 0.949 246 S CB -0.788 62.344 63.200 -0.114 0.000 0.761 246 S HN 0.550 nan 8.310 nan 0.000 0.536 247 L N 0.174 121.225 121.223 -0.287 0.000 2.556 247 L HA 0.229 4.569 4.340 0.000 0.000 0.226 247 L C 0.418 176.954 176.870 -0.556 0.000 1.089 247 L CA -0.301 54.306 54.840 -0.389 0.000 0.864 247 L CB -0.470 41.339 42.059 -0.416 0.000 1.067 247 L HN 0.212 nan 8.230 nan 0.000 0.477 248 N N 1.733 120.233 118.700 -0.334 0.000 2.407 248 N HA 0.171 4.911 4.740 0.000 0.000 0.250 248 N C -0.021 175.431 175.510 -0.097 0.000 1.236 248 N CA 0.353 53.300 53.050 -0.172 0.000 0.879 248 N CB 1.042 39.526 38.487 -0.004 0.000 1.088 248 N HN 0.092 nan 8.380 nan 0.000 0.450 249 A N 1.045 123.876 122.820 0.018 0.000 2.311 249 A HA 0.467 4.787 4.320 0.000 0.000 0.334 249 A C 0.011 177.616 177.584 0.035 0.000 1.139 249 A CA -0.682 51.374 52.037 0.032 0.000 0.830 249 A CB 0.472 19.522 19.000 0.083 0.000 1.234 249 A HN 0.525 nan 8.150 nan 0.000 0.483 250 T N 1.614 116.180 114.554 0.022 0.000 2.758 250 T HA 0.391 4.741 4.350 0.000 0.000 0.281 250 T C 1.045 175.763 174.700 0.030 0.000 0.963 250 T CA 1.547 63.659 62.100 0.021 0.000 1.201 250 T CB -0.587 68.289 68.868 0.013 0.000 0.906 250 T HN 2.034 nan 8.240 nan 0.000 0.528 251 G N 4.249 113.069 108.800 0.033 0.000 2.354 251 G HA2 -0.133 3.827 3.960 0.000 0.000 0.278 251 G HA3 -0.133 3.827 3.960 0.000 0.000 0.278 251 G C -0.426 174.501 174.900 0.046 0.000 0.953 251 G CA -0.200 44.921 45.100 0.036 0.000 1.346 251 G HN 0.958 nan 8.290 nan 0.000 0.467 252 D N 0.181 120.618 120.400 0.061 0.000 2.619 252 D HA 0.635 5.275 4.640 0.000 0.000 0.241 252 D C 0.774 177.112 176.300 0.063 0.000 1.087 252 D CA -0.134 53.908 54.000 0.070 0.000 0.851 252 D CB 0.660 41.523 40.800 0.105 0.000 1.474 252 D HN 0.553 nan 8.370 nan 0.000 0.478 253 T N -1.186 113.405 114.554 0.060 0.000 2.791 253 T HA 0.064 4.414 4.350 0.000 0.000 0.323 253 T C 1.285 176.017 174.700 0.053 0.000 1.082 253 T CA -0.329 61.809 62.100 0.065 0.000 1.084 253 T CB 0.658 69.571 68.868 0.076 0.000 0.992 253 T HN 0.450 nan 8.240 nan 0.000 0.547 254 R N 1.245 121.795 120.500 0.083 0.000 2.139 254 R HA -0.104 4.236 4.340 0.000 0.000 0.243 254 R C 2.809 179.128 176.300 0.032 0.000 1.145 254 R CA 1.296 57.430 56.100 0.056 0.000 0.976 254 R CB -1.041 29.515 30.300 0.426 0.000 0.866 254 R HN 0.817 nan 8.270 nan 0.000 0.449 255 A N 1.820 124.730 122.820 0.149 0.000 1.865 255 A HA -0.244 4.076 4.320 0.000 0.000 0.217 255 A C 1.581 179.312 177.584 0.245 0.000 1.191 255 A CA 2.038 54.206 52.037 0.219 0.000 0.623 255 A CB -0.660 18.435 19.000 0.158 0.000 0.826 255 A HN 0.202 nan 8.150 nan 0.000 0.444 256 D N -0.058 120.425 120.400 0.138 0.000 2.149 256 D HA -0.193 4.447 4.640 0.000 0.000 0.194 256 D C 1.736 177.949 176.300 -0.144 0.000 1.001 256 D CA 1.713 55.702 54.000 -0.018 0.000 0.849 256 D CB -0.316 40.477 40.800 -0.012 0.000 0.939 256 D HN 0.572 nan 8.370 nan 0.000 0.449 257 I N 0.326 120.865 120.570 -0.052 0.000 2.099 257 I HA -0.262 3.908 4.170 0.000 0.000 0.239 257 I C 2.309 178.320 176.117 -0.176 0.000 1.066 257 I CA 0.957 62.196 61.300 -0.102 0.000 1.324 257 I CB -0.402 37.259 38.000 -0.566 0.000 1.037 257 I HN 0.045 nan 8.210 nan 0.000 0.401 258 I N 1.062 121.486 120.570 -0.243 0.000 2.248 258 I HA -0.333 3.837 4.170 0.000 0.000 0.248 258 I C 2.820 179.020 176.117 0.138 0.000 1.107 258 I CA 1.426 62.721 61.300 -0.009 0.000 1.373 258 I CB -0.548 37.563 38.000 0.185 0.000 1.055 258 I HN 0.251 nan 8.210 nan 0.000 0.418 259 A N 0.149 122.994 122.820 0.042 0.000 1.902 259 A HA -0.229 4.091 4.320 0.000 0.000 0.217 259 A C 2.195 179.690 177.584 -0.149 0.000 1.181 259 A CA 1.496 53.326 52.037 -0.345 0.000 0.623 259 A CB -0.824 17.701 19.000 -0.791 0.000 0.818 259 A HN 0.400 nan 8.150 nan 0.000 0.443 260 H N -0.187 118.909 119.070 0.044 0.000 2.321 260 H HA -0.073 4.483 4.556 0.000 0.000 0.300 260 H C 2.608 178.136 175.328 0.333 0.000 1.087 260 H CA 1.485 57.645 56.048 0.187 0.000 1.319 260 H CB -0.737 29.203 29.762 0.296 0.000 1.379 260 H HN 0.511 nan 8.280 nan 0.000 0.501 261 A N 1.282 124.398 122.820 0.494 0.000 1.883 261 A HA -0.157 4.163 4.320 0.000 0.000 0.217 261 A C 2.716 180.465 177.584 0.275 0.000 1.186 261 A CA 1.543 53.856 52.037 0.459 0.000 0.624 261 A CB -0.956 18.325 19.000 0.468 0.000 0.822 261 A HN 0.331 nan 8.150 nan 0.000 0.444 262 I N -1.923 118.770 120.570 0.205 0.000 2.248 262 I HA -0.316 3.854 4.170 0.000 0.000 0.248 262 I C 2.486 178.674 176.117 0.119 0.000 1.107 262 I CA 2.072 63.448 61.300 0.127 0.000 1.373 262 I CB -0.415 37.624 38.000 0.066 0.000 1.055 262 I HN 0.603 nan 8.210 nan 0.000 0.418 263 Y N 1.420 121.745 120.300 0.042 0.000 2.133 263 Y HA -0.280 4.270 4.550 0.000 0.000 0.287 263 Y C 2.708 178.643 175.900 0.057 0.000 1.134 263 Y CA 1.692 59.812 58.100 0.033 0.000 1.133 263 Y CB -0.582 37.899 38.460 0.035 0.000 0.987 263 Y HN 0.090 nan 8.280 nan 0.000 0.502 264 Q N -0.169 119.666 119.800 0.058 0.000 2.290 264 Q HA -0.228 4.112 4.340 0.000 0.000 0.211 264 Q C 2.127 178.051 176.000 -0.126 0.000 0.991 264 Q CA 2.176 57.944 55.803 -0.058 0.000 0.893 264 Q CB -0.255 28.552 28.738 0.114 0.000 0.913 264 Q HN 0.506 nan 8.270 nan 0.000 0.428 265 V N 0.087 119.959 119.914 -0.071 0.000 2.287 265 V HA -0.310 3.810 4.120 0.000 0.000 0.248 265 V C 2.233 178.274 176.094 -0.087 0.000 1.053 265 V CA 2.235 64.499 62.300 -0.060 0.000 1.027 265 V CB -1.139 30.664 31.823 -0.034 0.000 0.646 265 V HN 0.458 nan 8.190 nan 0.000 0.447 266 T N -0.317 114.137 114.554 -0.167 0.000 2.701 266 T HA -0.335 4.015 4.350 0.000 0.000 0.265 266 T C 1.493 176.102 174.700 -0.151 0.000 1.032 266 T CA 2.073 64.064 62.100 -0.182 0.000 1.158 266 T CB -0.452 68.212 68.868 -0.339 0.000 0.854 266 T HN 0.582 nan 8.240 nan 0.000 0.463 267 E N 0.691 120.773 120.200 -0.197 0.000 2.482 267 E HA -0.016 4.334 4.350 0.000 0.000 0.200 267 E C 1.817 178.396 176.600 -0.035 0.000 1.147 267 E CA 0.457 56.786 56.400 -0.118 0.000 0.912 267 E CB -0.021 29.603 29.700 -0.127 0.000 0.938 267 E HN 0.644 nan 8.360 nan 0.000 0.519 268 S N -1.145 114.564 115.700 0.015 0.000 2.524 268 S HA 0.092 4.562 4.470 0.000 0.000 0.222 268 S C 0.614 175.312 174.600 0.163 0.000 1.040 268 S CA -0.251 58.023 58.200 0.124 0.000 0.915 268 S CB 0.395 63.704 63.200 0.182 0.000 0.831 268 S HN 0.272 nan 8.310 nan 0.000 0.492 269 E N -0.361 119.862 120.200 0.038 0.000 3.964 269 E HA -0.113 4.237 4.350 0.000 0.000 0.338 269 E C -1.301 175.097 176.600 -0.337 0.000 0.756 269 E CA 0.318 56.634 56.400 -0.139 0.000 1.332 269 E CB -1.842 27.743 29.700 -0.192 0.000 1.681 269 E HN 0.572 nan 8.360 nan 0.000 0.397 270 F N 0.348 120.278 119.950 -0.034 0.000 2.561 270 F HA 0.435 4.962 4.527 0.000 0.000 0.321 270 F C 0.795 176.569 175.800 -0.044 0.000 1.065 270 F CA -0.700 57.282 58.000 -0.030 0.000 0.934 270 F CB 1.808 40.788 39.000 -0.033 0.000 1.215 270 F HN -0.289 nan 8.300 nan 0.000 0.471 271 S N 1.139 116.935 115.700 0.161 0.000 2.562 271 S HA 0.642 5.112 4.470 0.000 0.000 0.275 271 S C -0.101 174.541 174.600 0.070 0.000 1.281 271 S CA -0.826 57.424 58.200 0.082 0.000 1.045 271 S CB 1.310 64.549 63.200 0.065 0.000 0.962 271 S HN 0.756 nan 8.310 nan 0.000 0.503 272 A N 1.811 124.652 122.820 0.036 0.000 2.477 272 A HA 0.366 4.686 4.320 0.000 0.000 0.246 272 A C 1.291 178.895 177.584 0.034 0.000 1.078 272 A CA -0.193 51.845 52.037 0.002 0.000 0.770 272 A CB 0.244 19.262 19.000 0.029 0.000 1.011 272 A HN 0.800 nan 8.150 nan 0.000 0.494 273 S N 1.616 117.324 115.700 0.013 0.000 2.452 273 S HA 0.446 4.916 4.470 0.000 0.000 0.225 273 S C 0.859 175.572 174.600 0.188 0.000 1.057 273 S CA 1.083 59.347 58.200 0.107 0.000 0.949 273 S CB -0.123 63.160 63.200 0.138 0.000 0.836 273 S HN 1.654 nan 8.310 nan 0.000 0.518 274 G N 0.017 109.005 108.800 0.313 0.000 2.645 274 G HA2 0.608 4.568 3.960 0.000 0.000 0.292 274 G HA3 0.608 4.568 3.960 0.000 0.000 0.292 274 G C -1.822 173.296 174.900 0.363 0.000 1.415 274 G CA -0.802 44.476 45.100 0.297 0.000 0.785 274 G HN 0.316 nan 8.290 nan 0.000 0.483 275 I N 0.079 120.769 120.570 0.199 0.000 2.474 275 I HA 0.480 4.650 4.170 0.000 0.000 0.294 275 I C -0.654 175.498 176.117 0.058 0.000 1.005 275 I CA -1.139 60.276 61.300 0.190 0.000 1.113 275 I CB 2.407 40.502 38.000 0.157 0.000 1.289 275 I HN 0.115 nan 8.210 nan 0.000 0.436 276 V N 7.024 126.996 119.914 0.097 0.000 2.305 276 V HA 0.427 4.547 4.120 0.000 0.000 0.275 276 V C 0.007 176.143 176.094 0.069 0.000 1.020 276 V CA -0.354 61.944 62.300 -0.003 0.000 0.811 276 V CB 0.884 32.662 31.823 -0.075 0.000 1.031 276 V HN 0.502 nan 8.190 nan 0.000 0.439 277 L N 2.446 123.692 121.223 0.037 0.000 2.335 277 L HA 0.656 4.996 4.340 0.000 0.000 0.268 277 L C 0.410 177.308 176.870 0.047 0.000 1.016 277 L CA -0.774 54.120 54.840 0.090 0.000 0.805 277 L CB 1.164 43.308 42.059 0.142 0.000 1.311 277 L HN 0.503 nan 8.230 nan 0.000 0.456 278 N N 0.346 119.074 118.700 0.047 0.000 2.518 278 N HA 0.185 4.925 4.740 0.000 0.000 0.283 278 N C -2.181 173.381 175.510 0.086 0.000 1.119 278 N CA -1.581 51.491 53.050 0.036 0.000 0.983 278 N CB 2.086 40.577 38.487 0.008 0.000 1.139 278 N HN 0.197 nan 8.380 nan 0.000 0.465 279 P HA -0.170 nan 4.420 nan 0.000 0.214 279 P C 1.217 178.607 177.300 0.150 0.000 1.169 279 P CA 1.770 64.952 63.100 0.136 0.000 0.908 279 P CB 0.165 31.908 31.700 0.072 0.000 0.791 280 R N -0.015 120.531 120.500 0.076 0.000 2.094 280 R HA -0.164 4.176 4.340 0.000 0.000 0.239 280 R C 1.993 178.332 176.300 0.066 0.000 1.137 280 R CA 2.126 58.264 56.100 0.063 0.000 0.943 280 R CB -1.426 28.886 30.300 0.021 0.000 0.850 280 R HN 0.126 nan 8.270 nan 0.000 0.433 281 D N -0.554 119.858 120.400 0.020 0.000 2.106 281 D HA -0.271 4.369 4.640 0.000 0.000 0.191 281 D C 1.664 177.983 176.300 0.033 0.000 0.997 281 D CA 1.469 55.437 54.000 -0.053 0.000 0.834 281 D CB -0.696 39.999 40.800 -0.176 0.000 0.956 281 D HN 0.451 nan 8.370 nan 0.000 0.448 282 W N 1.427 122.691 121.300 -0.061 0.000 2.318 282 W HA -0.307 4.353 4.660 0.000 0.000 0.313 282 W C 2.355 178.844 176.519 -0.050 0.000 1.221 282 W CA 1.722 59.044 57.345 -0.039 0.000 1.266 282 W CB -0.476 28.981 29.460 -0.004 0.000 1.150 282 W HN 0.158 nan 8.180 nan 0.000 0.496 283 H N 1.116 120.051 119.070 -0.224 0.000 2.353 283 H HA -0.206 4.350 4.556 0.000 0.000 0.298 283 H C 1.957 177.064 175.328 -0.369 0.000 1.103 283 H CA 2.725 58.558 56.048 -0.358 0.000 1.293 283 H CB -0.648 29.015 29.762 -0.165 0.000 1.372 283 H HN 0.071 nan 8.280 nan 0.000 0.501 284 N N 0.228 118.721 118.700 -0.346 0.000 2.109 284 N HA -0.089 4.651 4.740 0.000 0.000 0.188 284 N C 2.238 177.555 175.510 -0.322 0.000 1.034 284 N CA 1.402 54.249 53.050 -0.338 0.000 0.846 284 N CB -0.267 38.133 38.487 -0.145 0.000 1.010 284 N HN 0.415 nan 8.380 nan 0.000 0.425 285 I N 1.566 121.985 120.570 -0.250 0.000 2.300 285 I HA -0.283 3.887 4.170 0.000 0.000 0.252 285 I C 2.271 178.145 176.117 -0.405 0.000 1.119 285 I CA 1.069 62.275 61.300 -0.156 0.000 1.384 285 I CB -0.305 37.711 38.000 0.027 0.000 1.062 285 I HN 0.083 nan 8.210 nan 0.000 0.426 286 A N 0.735 123.029 122.820 -0.877 0.000 1.929 286 A HA -0.027 4.293 4.320 0.000 0.000 0.216 286 A C 2.033 179.244 177.584 -0.621 0.000 1.176 286 A CA 1.004 52.303 52.037 -1.230 0.000 0.628 286 A CB -0.563 17.627 19.000 -1.350 0.000 0.816 286 A HN 0.434 nan 8.150 nan 0.000 0.444 287 L N 0.175 121.134 121.223 -0.440 0.000 2.645 287 L HA 0.234 4.574 4.340 0.000 0.000 0.234 287 L C 0.203 177.075 176.870 0.002 0.000 1.165 287 L CA -0.398 54.364 54.840 -0.130 0.000 0.944 287 L CB -0.506 41.416 42.059 -0.229 0.000 1.149 287 L HN 0.290 nan 8.230 nan 0.000 0.446 288 L N 1.639 122.862 121.223 0.000 0.000 2.499 288 L HA 0.049 4.389 4.340 0.000 0.000 0.273 288 L C 0.235 177.127 176.870 0.037 0.000 1.195 288 L CA 0.701 55.562 54.840 0.035 0.000 0.882 288 L CB 0.420 42.542 42.059 0.106 0.000 1.133 288 L HN 0.265 nan 8.230 nan 0.000 0.483 289 K N 2.047 122.410 120.400 -0.062 0.000 2.306 289 K HA 0.390 4.710 4.320 0.000 0.000 0.236 289 K C -0.897 175.659 176.600 -0.073 0.000 1.013 289 K CA -0.961 55.244 56.287 -0.136 0.000 0.857 289 K CB 1.465 33.798 32.500 -0.277 0.000 1.214 289 K HN 0.545 nan 8.250 nan 0.000 0.449 290 D N -0.712 119.643 120.400 -0.075 0.000 2.496 290 D HA 0.054 4.694 4.640 0.000 0.000 0.283 290 D C 0.447 176.716 176.300 -0.051 0.000 1.214 290 D CA -0.356 53.619 54.000 -0.043 0.000 1.089 290 D CB 0.141 40.924 40.800 -0.029 0.000 1.141 290 D HN 0.272 nan 8.370 nan 0.000 0.580 291 N N -0.625 118.054 118.700 -0.034 0.000 2.515 291 N HA -0.046 4.694 4.740 0.000 0.000 0.185 291 N C 0.564 176.050 175.510 -0.040 0.000 1.109 291 N CA 0.446 53.476 53.050 -0.033 0.000 0.903 291 N CB 0.184 38.659 38.487 -0.020 0.000 0.969 291 N HN 0.409 nan 8.380 nan 0.000 0.450 292 E N -1.019 119.153 120.200 -0.047 0.000 2.465 292 E HA 0.195 4.545 4.350 0.000 0.000 0.209 292 E C 1.208 177.765 176.600 -0.071 0.000 0.951 292 E CA 0.316 56.688 56.400 -0.047 0.000 0.997 292 E CB 0.807 30.488 29.700 -0.032 0.000 1.025 292 E HN 0.345 nan 8.360 nan 0.000 0.500 293 G N 1.145 109.880 108.800 -0.107 0.000 2.380 293 G HA2 -0.178 3.782 3.960 0.000 0.000 0.197 293 G HA3 -0.178 3.782 3.960 0.000 0.000 0.197 293 G C 0.421 175.180 174.900 -0.236 0.000 1.001 293 G CA -0.544 44.452 45.100 -0.173 0.000 0.668 293 G HN -0.023 nan 8.290 nan 0.000 0.483 294 R N 0.413 120.839 120.500 -0.124 0.000 2.623 294 R HA 0.309 4.649 4.340 0.000 0.000 0.271 294 R C -0.176 176.071 176.300 -0.088 0.000 1.043 294 R CA -0.197 55.871 56.100 -0.053 0.000 1.083 294 R CB -0.201 30.101 30.300 0.003 0.000 0.974 294 R HN 0.351 nan 8.270 nan 0.000 0.436 295 Y N 2.496 122.799 120.300 0.005 0.000 2.359 295 Y HA -0.016 4.534 4.550 0.000 0.000 0.330 295 Y C 2.025 177.946 175.900 0.034 0.000 1.143 295 Y CA -0.213 57.898 58.100 0.019 0.000 1.318 295 Y CB 0.445 38.919 38.460 0.025 0.000 1.234 295 Y HN 0.389 nan 8.280 nan 0.000 0.522 296 I N 1.416 122.090 120.570 0.174 0.000 2.163 296 I HA -0.306 3.864 4.170 0.000 0.000 0.243 296 I C 1.462 177.587 176.117 0.012 0.000 1.085 296 I CA 1.417 62.757 61.300 0.067 0.000 1.347 296 I CB -0.743 37.290 38.000 0.055 0.000 1.044 296 I HN 0.550 nan 8.210 nan 0.000 0.408 297 F N 0.598 120.552 119.950 0.008 0.000 2.199 297 F HA 0.294 4.821 4.527 0.000 0.000 0.198 297 F C 1.596 177.410 175.800 0.024 0.000 0.830 297 F CA 0.586 58.573 58.000 -0.022 0.000 1.070 297 F CB -0.973 38.023 39.000 -0.007 0.000 2.119 297 F HN -0.064 nan 8.300 nan 0.000 0.689 298 G N -0.887 108.094 108.800 0.303 0.000 2.461 298 G HA2 0.498 4.458 3.960 0.000 0.000 0.323 298 G HA3 0.498 4.458 3.960 0.000 0.000 0.323 298 G C -0.306 174.651 174.900 0.095 0.000 1.229 298 G CA -0.354 44.845 45.100 0.166 0.000 0.941 298 G HN 0.703 nan 8.290 nan 0.000 0.477 299 G N 1.260 110.095 108.800 0.058 0.000 2.794 299 G HA2 0.276 4.236 3.960 0.000 0.000 0.249 299 G HA3 0.276 4.236 3.960 0.000 0.000 0.249 299 G C -1.053 173.784 174.900 -0.106 0.000 1.236 299 G CA -0.581 44.489 45.100 -0.050 0.000 0.880 299 G HN 0.411 nan 8.290 nan 0.000 0.586 300 P HA -0.074 nan 4.420 nan 0.000 0.236 300 P C 1.736 179.021 177.300 -0.024 0.000 1.172 300 P CA 0.451 63.463 63.100 -0.147 0.000 0.759 300 P CB 0.235 31.831 31.700 -0.174 0.000 0.843 301 Q N 0.367 120.168 119.800 0.000 0.000 1.857 301 Q HA -0.102 4.238 4.340 0.000 0.000 0.237 301 Q C 1.107 177.134 176.000 0.045 0.000 1.004 301 Q CA 1.753 57.570 55.803 0.023 0.000 0.881 301 Q CB -1.049 27.705 28.738 0.026 0.000 0.946 301 Q HN 0.142 nan 8.270 nan 0.000 0.421 302 A N 0.464 123.318 122.820 0.056 0.000 3.173 302 A HA 0.287 4.607 4.320 0.000 0.000 0.304 302 A C -0.668 176.963 177.584 0.079 0.000 1.318 302 A CA -0.518 51.552 52.037 0.056 0.000 1.069 302 A CB -0.760 18.257 19.000 0.028 0.000 1.147 302 A HN 0.267 nan 8.150 nan 0.000 0.547 303 F N 2.415 122.349 119.950 -0.027 0.000 2.484 303 F HA 0.333 4.860 4.527 0.000 0.000 0.360 303 F C 1.462 177.266 175.800 0.006 0.000 1.101 303 F CA 0.860 58.845 58.000 -0.025 0.000 1.251 303 F CB 0.907 39.867 39.000 -0.067 0.000 1.132 303 F HN 0.530 nan 8.300 nan 0.000 0.570 304 T N 1.459 115.540 114.554 -0.789 0.000 4.252 304 T HA 0.435 4.785 4.350 0.000 0.000 0.227 304 T C 0.560 174.870 174.700 -0.650 0.000 0.805 304 T CA 0.498 62.276 62.100 -0.537 0.000 1.994 304 T CB 0.241 68.894 68.868 -0.358 0.000 2.236 304 T HN 0.631 nan 8.240 nan 0.000 0.337 305 S N -0.437 114.981 115.700 -0.469 0.000 3.576 305 S HA 0.292 4.762 4.470 0.000 0.000 0.321 305 S C -1.239 173.381 174.600 0.032 0.000 1.174 305 S CA -0.780 57.342 58.200 -0.131 0.000 1.102 305 S CB -0.038 63.150 63.200 -0.020 0.000 1.467 305 S HN 0.595 nan 8.310 nan 0.000 0.701 306 N N 2.534 121.273 118.700 0.065 0.000 2.744 306 N HA 0.247 4.987 4.740 0.000 0.000 0.290 306 N C -0.571 174.870 175.510 -0.115 0.000 1.206 306 N CA 0.362 53.360 53.050 -0.086 0.000 1.119 306 N CB -0.629 37.739 38.487 -0.199 0.000 1.449 306 N HN 0.563 nan 8.380 nan 0.000 0.514 307 I N 0.556 121.125 120.570 -0.001 0.000 2.611 307 I HA 0.331 4.501 4.170 0.000 0.000 0.287 307 I C -1.690 174.544 176.117 0.194 0.000 1.184 307 I CA -0.596 60.727 61.300 0.037 0.000 1.054 307 I CB 1.492 39.504 38.000 0.020 0.000 1.257 307 I HN 0.094 nan 8.210 nan 0.000 0.435 308 M N 7.594 127.305 119.600 0.186 0.000 2.395 308 M HA 0.356 4.836 4.480 0.000 0.000 0.307 308 M C -1.112 175.330 176.300 0.237 0.000 1.091 308 M CA -0.171 55.292 55.300 0.271 0.000 0.919 308 M CB 1.830 34.668 32.600 0.396 0.000 1.662 308 M HN 0.821 nan 8.290 nan 0.000 0.440 309 W N 3.764 125.134 121.300 0.117 0.000 5.538 309 W HA -0.229 4.431 4.660 0.000 0.000 0.377 309 W C 1.080 177.632 176.519 0.054 0.000 1.406 309 W CA 0.661 58.037 57.345 0.052 0.000 0.940 309 W CB -1.865 27.629 29.460 0.056 0.000 2.536 309 W HN 1.140 nan 8.180 nan 0.000 1.504 310 G N -0.978 107.964 108.800 0.238 0.000 2.155 310 G HA2 -0.319 3.641 3.960 0.000 0.000 0.257 310 G HA3 -0.319 3.641 3.960 0.000 0.000 0.257 310 G C 0.105 175.088 174.900 0.138 0.000 0.983 310 G CA 0.333 45.530 45.100 0.161 0.000 0.676 310 G HN 0.394 nan 8.290 nan 0.000 0.528 311 L N -0.197 121.122 121.223 0.159 0.000 2.304 311 L HA 0.592 4.932 4.340 0.000 0.000 0.268 311 L C -2.164 174.748 176.870 0.069 0.000 1.010 311 L CA -2.487 52.427 54.840 0.124 0.000 0.813 311 L CB 1.880 44.036 42.059 0.162 0.000 1.315 311 L HN -0.138 nan 8.230 nan 0.000 0.445 312 P HA 0.308 nan 4.420 nan 0.000 0.279 312 P C -1.237 176.018 177.300 -0.076 0.000 1.252 312 P CA -0.425 62.664 63.100 -0.019 0.000 0.811 312 P CB 1.383 33.079 31.700 -0.006 0.000 1.035 313 V N 1.976 121.775 119.914 -0.192 0.000 2.638 313 V HA 0.295 4.415 4.120 0.000 0.000 0.306 313 V C -0.393 175.511 176.094 -0.317 0.000 1.052 313 V CA -0.683 61.416 62.300 -0.335 0.000 0.885 313 V CB 2.348 33.717 31.823 -0.757 0.000 0.999 313 V HN 0.191 nan 8.190 nan 0.000 0.424 314 V N 6.806 126.569 119.914 -0.252 0.000 2.328 314 V HA 0.385 4.505 4.120 0.000 0.000 0.278 314 V C -2.543 173.436 176.094 -0.191 0.000 1.021 314 V CA -1.849 60.331 62.300 -0.201 0.000 0.838 314 V CB 1.713 33.431 31.823 -0.175 0.000 0.999 314 V HN 0.742 nan 8.190 nan 0.000 0.447 315 P HA 0.360 nan 4.420 nan 0.000 0.258 315 P C -0.478 176.799 177.300 -0.039 0.000 1.647 315 P CA -0.046 63.000 63.100 -0.090 0.000 1.099 315 P CB 0.483 32.158 31.700 -0.042 0.000 1.604 316 T N 2.658 117.188 114.554 -0.040 0.000 2.807 316 T HA 0.247 4.597 4.350 0.000 0.000 0.279 316 T C 1.137 175.823 174.700 -0.022 0.000 0.993 316 T CA -0.703 61.375 62.100 -0.038 0.000 0.970 316 T CB 1.845 70.675 68.868 -0.062 0.000 0.950 316 T HN 0.159 nan 8.240 nan 0.000 0.441 317 K N 1.469 121.857 120.400 -0.020 0.000 2.442 317 K HA -0.034 4.286 4.320 0.000 0.000 0.198 317 K C 2.159 178.746 176.600 -0.023 0.000 1.044 317 K CA 0.593 56.871 56.287 -0.015 0.000 0.948 317 K CB -0.075 32.417 32.500 -0.014 0.000 0.762 317 K HN 0.666 nan 8.250 nan 0.000 0.472 318 A N 0.987 123.785 122.820 -0.036 0.000 1.898 318 A HA -0.140 4.180 4.320 0.000 0.000 0.216 318 A C 1.311 178.879 177.584 -0.026 0.000 1.181 318 A CA 0.687 52.701 52.037 -0.039 0.000 0.620 318 A CB -0.188 18.779 19.000 -0.056 0.000 0.819 318 A HN 0.218 nan 8.150 nan 0.000 0.442 319 Q N 0.984 120.770 119.800 -0.023 0.000 2.276 319 Q HA 0.451 4.791 4.340 0.000 0.000 0.267 319 Q C 0.043 176.047 176.000 0.006 0.000 1.135 319 Q CA 0.394 56.194 55.803 -0.006 0.000 0.910 319 Q CB -0.329 28.410 28.738 0.002 0.000 1.271 319 Q HN 0.527 nan 8.270 nan 0.000 0.417 320 A N 4.068 126.893 122.820 0.009 0.000 2.598 320 A HA 0.321 4.641 4.320 0.000 0.000 0.239 320 A C 0.342 177.937 177.584 0.018 0.000 1.032 320 A CA 0.434 52.479 52.037 0.014 0.000 0.760 320 A CB -0.334 18.678 19.000 0.020 0.000 0.946 320 A HN 1.034 nan 8.150 nan 0.000 0.512 321 A N 2.179 125.004 122.820 0.009 0.000 2.587 321 A HA 0.459 4.779 4.320 0.000 0.000 0.235 321 A C 1.848 179.434 177.584 0.005 0.000 1.044 321 A CA 0.999 53.035 52.037 -0.002 0.000 0.754 321 A CB -0.695 18.304 19.000 -0.002 0.000 0.968 321 A HN 2.848 nan 8.150 nan 0.000 0.509 322 G N 1.784 110.561 108.800 -0.038 0.000 2.184 322 G HA2 -0.209 3.751 3.960 0.000 0.000 0.264 322 G HA3 -0.209 3.751 3.960 0.000 0.000 0.264 322 G C 0.429 175.401 174.900 0.121 0.000 0.975 322 G CA 0.811 45.902 45.100 -0.014 0.000 0.642 322 G HN 1.311 nan 8.290 nan 0.000 0.536 323 T N 0.585 115.215 114.554 0.127 0.000 2.925 323 T HA 0.671 5.021 4.350 0.000 0.000 0.285 323 T C -0.480 174.418 174.700 0.330 0.000 1.021 323 T CA 0.203 62.442 62.100 0.233 0.000 1.042 323 T CB 1.643 70.580 68.868 0.114 0.000 1.037 323 T HN 1.023 nan 8.240 nan 0.000 0.481 324 F N -0.648 119.424 119.950 0.203 0.000 2.569 324 F HA 0.753 5.280 4.527 0.000 0.000 0.312 324 F C -0.826 175.072 175.800 0.162 0.000 1.109 324 F CA -0.849 57.282 58.000 0.219 0.000 0.919 324 F CB 1.421 40.693 39.000 0.454 0.000 1.211 324 F HN 0.372 nan 8.300 nan 0.000 0.446 325 T N 3.932 118.565 114.554 0.132 0.000 2.809 325 T HA 0.651 5.001 4.350 0.000 0.000 0.284 325 T C -1.083 173.784 174.700 0.279 0.000 0.992 325 T CA -0.665 61.482 62.100 0.079 0.000 0.957 325 T CB 1.557 70.492 68.868 0.112 0.000 0.942 325 T HN 0.606 nan 8.240 nan 0.000 0.439 326 V N 2.348 122.392 119.914 0.216 0.000 2.709 326 V HA 0.969 5.089 4.120 0.000 0.000 0.308 326 V C 0.302 176.383 176.094 -0.022 0.000 1.062 326 V CA -0.254 62.191 62.300 0.241 0.000 0.901 326 V CB 1.971 33.957 31.823 0.271 0.000 1.003 326 V HN 1.152 nan 8.190 nan 0.000 0.425 327 G N 2.412 110.990 108.800 -0.370 0.000 2.495 327 G HA2 0.522 4.482 3.960 0.000 0.000 0.294 327 G HA3 0.522 4.482 3.960 0.000 0.000 0.294 327 G C -0.297 174.082 174.900 -0.869 0.000 1.397 327 G CA -0.016 44.644 45.100 -0.734 0.000 0.790 327 G HN 1.000 nan 8.290 nan 0.000 0.486 328 G N -0.138 108.289 108.800 -0.621 0.000 3.860 328 G HA2 0.455 4.415 3.960 0.000 0.000 0.269 328 G HA3 0.455 4.415 3.960 0.000 0.000 0.269 328 G C 0.761 175.449 174.900 -0.354 0.000 1.112 328 G CA -0.342 44.550 45.100 -0.347 0.000 1.674 328 G HN 0.383 nan 8.290 nan 0.000 0.628 329 F N 1.299 121.229 119.950 -0.034 0.000 2.087 329 F HA -0.223 4.304 4.527 0.000 0.000 0.299 329 F C 2.589 178.351 175.800 -0.064 0.000 1.100 329 F CA 1.384 59.352 58.000 -0.054 0.000 1.226 329 F CB -0.002 38.975 39.000 -0.038 0.000 0.983 329 F HN 0.448 nan 8.300 nan 0.000 0.479 330 D N -0.434 120.046 120.400 0.132 0.000 2.393 330 D HA -0.215 4.425 4.640 0.000 0.000 0.220 330 D C 1.449 177.772 176.300 0.038 0.000 0.974 330 D CA 1.505 55.546 54.000 0.069 0.000 0.931 330 D CB -0.384 40.460 40.800 0.073 0.000 0.889 330 D HN 0.418 nan 8.370 nan 0.000 0.512 331 M N -1.414 118.190 119.600 0.007 0.000 1.923 331 M HA 0.286 4.766 4.480 0.000 0.000 0.249 331 M C 1.860 178.100 176.300 -0.100 0.000 1.178 331 M CA 0.431 55.747 55.300 0.027 0.000 1.033 331 M CB 0.523 33.228 32.600 0.174 0.000 1.801 331 M HN 0.033 nan 8.290 nan 0.000 0.629 332 A N 0.602 123.247 122.820 -0.290 0.000 2.019 332 A HA 0.093 4.413 4.320 0.000 0.000 0.219 332 A C 0.839 178.251 177.584 -0.288 0.000 1.164 332 A CA 1.263 53.056 52.037 -0.407 0.000 0.644 332 A CB -0.102 18.601 19.000 -0.495 0.000 0.805 332 A HN 0.388 nan 8.150 nan 0.000 0.449 333 S N -1.674 113.858 115.700 -0.279 0.000 2.541 333 S HA 0.551 5.021 4.470 0.000 0.000 0.271 333 S C -0.952 173.414 174.600 -0.390 0.000 1.133 333 S CA -0.727 57.245 58.200 -0.381 0.000 0.876 333 S CB 1.705 64.943 63.200 0.063 0.000 1.105 333 S HN 0.606 nan 8.310 nan 0.000 0.470 334 Q N 0.047 119.538 119.800 -0.515 0.000 2.379 334 Q HA 0.770 5.110 4.340 0.000 0.000 0.278 334 Q C -1.696 174.093 176.000 -0.351 0.000 1.068 334 Q CA -0.986 54.582 55.803 -0.392 0.000 0.816 334 Q CB 1.268 29.747 28.738 -0.431 0.000 1.387 334 Q HN 0.379 nan 8.270 nan 0.000 0.413 335 V N 1.858 121.574 119.914 -0.330 0.000 2.583 335 V HA 0.315 4.435 4.120 0.000 0.000 0.287 335 V C -0.981 174.909 176.094 -0.340 0.000 1.051 335 V CA -0.164 62.002 62.300 -0.223 0.000 1.010 335 V CB 0.255 31.982 31.823 -0.159 0.000 0.988 335 V HN 0.713 nan 8.190 nan 0.000 0.478 336 W N 2.487 123.727 121.300 -0.101 0.000 2.475 336 W HA 0.459 5.119 4.660 0.000 0.000 0.320 336 W C -0.213 176.272 176.519 -0.056 0.000 1.022 336 W CA -0.593 56.709 57.345 -0.072 0.000 1.240 336 W CB 1.079 30.491 29.460 -0.081 0.000 1.328 336 W HN 0.470 nan 8.180 nan 0.000 0.439 337 D N 2.306 122.783 120.400 0.129 0.000 2.225 337 D HA 0.140 4.780 4.640 0.000 0.000 0.248 337 D C 1.065 177.424 176.300 0.098 0.000 1.096 337 D CA -0.261 53.785 54.000 0.077 0.000 0.863 337 D CB 2.097 42.911 40.800 0.023 0.000 1.156 337 D HN 0.316 nan 8.370 nan 0.000 0.450 338 R N 2.228 122.769 120.500 0.068 0.000 2.250 338 R HA 0.246 4.586 4.340 0.000 0.000 0.194 338 R C -0.044 176.279 176.300 0.038 0.000 0.927 338 R CA 0.518 56.651 56.100 0.055 0.000 1.052 338 R CB 0.458 30.782 30.300 0.040 0.000 1.055 338 R HN 0.479 nan 8.270 nan 0.000 0.537 339 M N 1.539 121.158 119.600 0.032 0.000 2.234 339 M HA 0.280 4.760 4.480 0.000 0.000 0.267 339 M C -1.718 174.594 176.300 0.020 0.000 1.022 339 M CA -0.711 54.604 55.300 0.025 0.000 0.993 339 M CB 1.648 34.261 32.600 0.023 0.000 1.836 339 M HN 0.001 nan 8.290 nan 0.000 0.479 340 D N 2.890 123.300 120.400 0.018 0.000 2.378 340 D HA 0.203 4.843 4.640 0.000 0.000 0.238 340 D C 0.213 176.523 176.300 0.017 0.000 1.180 340 D CA 0.339 54.346 54.000 0.013 0.000 0.895 340 D CB 0.944 41.750 40.800 0.011 0.000 1.192 340 D HN 0.769 nan 8.370 nan 0.000 0.438 341 A N 1.688 124.518 122.820 0.016 0.000 2.567 341 A HA 0.311 4.631 4.320 0.000 0.000 0.240 341 A C 0.235 177.837 177.584 0.029 0.000 1.053 341 A CA 0.412 52.464 52.037 0.025 0.000 0.755 341 A CB -0.001 19.013 19.000 0.025 0.000 0.978 341 A HN 0.450 nan 8.150 nan 0.000 0.507 342 T N 1.354 115.930 114.554 0.036 0.000 2.903 342 T HA 0.572 4.922 4.350 0.000 0.000 0.299 342 T C -0.742 173.981 174.700 0.039 0.000 1.093 342 T CA -0.505 61.615 62.100 0.033 0.000 1.002 342 T CB 1.711 70.596 68.868 0.027 0.000 1.127 342 T HN 0.565 nan 8.240 nan 0.000 0.488 343 V N 1.852 121.784 119.914 0.031 0.000 2.540 343 V HA 0.602 4.722 4.120 0.000 0.000 0.302 343 V C -0.308 175.801 176.094 0.025 0.000 1.035 343 V CA -0.763 61.555 62.300 0.030 0.000 0.873 343 V CB 1.799 33.636 31.823 0.023 0.000 0.992 343 V HN 0.871 nan 8.190 nan 0.000 0.428 344 E N 2.178 122.394 120.200 0.026 0.000 2.392 344 E HA 0.817 5.167 4.350 0.000 0.000 0.269 344 E C -1.746 174.865 176.600 0.018 0.000 0.924 344 E CA -0.797 55.614 56.400 0.018 0.000 0.784 344 E CB 2.968 32.676 29.700 0.013 0.000 1.292 344 E HN 0.430 nan 8.360 nan 0.000 0.447 345 V N 0.680 120.601 119.914 0.012 0.000 2.841 345 V HA 0.493 4.613 4.120 0.000 0.000 0.310 345 V C -0.732 175.363 176.094 0.001 0.000 1.090 345 V CA -0.791 61.516 62.300 0.013 0.000 0.930 345 V CB 1.921 33.756 31.823 0.019 0.000 1.014 345 V HN 0.593 nan 8.190 nan 0.000 0.425 346 S N 2.534 118.231 115.700 -0.004 0.000 2.532 346 S HA 0.545 5.015 4.470 0.000 0.000 0.299 346 S C 0.452 175.054 174.600 0.004 0.000 1.105 346 S CA -0.725 57.467 58.200 -0.014 0.000 1.018 346 S CB 1.631 64.805 63.200 -0.042 0.000 1.021 346 S HN 0.731 nan 8.310 nan 0.000 0.483 347 R N 2.461 122.970 120.500 0.015 0.000 2.265 347 R HA 0.214 4.554 4.340 0.000 0.000 0.194 347 R C 0.572 176.923 176.300 0.086 0.000 0.931 347 R CA 0.378 56.514 56.100 0.060 0.000 1.032 347 R CB 0.303 30.650 30.300 0.078 0.000 0.980 347 R HN 0.653 nan 8.270 nan 0.000 0.497 348 E N 0.752 120.959 120.200 0.012 0.000 2.526 348 E HA 0.004 4.354 4.350 0.000 0.000 0.208 348 E C -0.668 175.922 176.600 -0.016 0.000 0.997 348 E CA -0.281 56.113 56.400 -0.010 0.000 0.961 348 E CB 0.406 30.028 29.700 -0.130 0.000 1.030 348 E HN 0.075 nan 8.360 nan 0.000 0.483 349 D N 2.488 122.870 120.400 -0.030 0.000 2.570 349 D HA -0.109 4.531 4.640 0.000 0.000 0.243 349 D C 0.647 176.915 176.300 -0.054 0.000 1.171 349 D CA 0.598 54.557 54.000 -0.068 0.000 0.879 349 D CB 0.286 41.018 40.800 -0.113 0.000 1.143 349 D HN 0.152 nan 8.370 nan 0.000 0.511 350 R N 2.501 122.966 120.500 -0.058 0.000 3.531 350 R HA -0.296 4.044 4.340 0.000 0.000 0.582 350 R C 0.275 176.576 176.300 0.000 0.000 0.241 350 R CA 1.483 57.560 56.100 -0.038 0.000 1.798 350 R CB -1.496 28.767 30.300 -0.061 0.000 0.875 350 R HN 0.596 nan 8.270 nan 0.000 0.617 351 D N 1.074 121.478 120.400 0.006 0.000 3.008 351 D HA 0.058 4.698 4.640 0.000 0.000 0.242 351 D C 0.057 176.383 176.300 0.043 0.000 1.222 351 D CA -0.033 53.986 54.000 0.032 0.000 0.883 351 D CB -0.173 40.641 40.800 0.022 0.000 1.110 351 D HN 0.334 nan 8.370 nan 0.000 0.455 352 N N 0.058 118.794 118.700 0.060 0.000 2.245 352 N HA -0.021 4.719 4.740 0.000 0.000 0.185 352 N C 1.060 176.639 175.510 0.116 0.000 1.036 352 N CA 0.231 53.323 53.050 0.070 0.000 0.857 352 N CB -0.593 37.929 38.487 0.059 0.000 1.015 352 N HN 0.183 nan 8.380 nan 0.000 0.436 353 F N 1.779 121.720 119.950 -0.015 0.000 2.111 353 F HA -0.174 4.353 4.527 0.000 0.000 0.300 353 F C 1.594 177.391 175.800 -0.006 0.000 1.088 353 F CA 1.172 59.165 58.000 -0.010 0.000 1.243 353 F CB -0.350 38.643 39.000 -0.012 0.000 0.996 353 F HN -0.152 nan 8.300 nan 0.000 0.483 354 V N -0.495 119.415 119.914 -0.007 0.000 3.646 354 V HA -0.045 4.075 4.120 0.000 0.000 0.277 354 V C 1.407 177.451 176.094 -0.082 0.000 1.274 354 V CA 0.997 63.232 62.300 -0.109 0.000 1.164 354 V CB -0.730 31.087 31.823 -0.010 0.000 0.926 354 V HN 0.270 nan 8.190 nan 0.000 0.442 355 K N -0.221 120.146 120.400 -0.054 0.000 2.477 355 K HA 0.261 4.581 4.320 0.000 0.000 0.208 355 K C -0.053 176.526 176.600 -0.035 0.000 1.117 355 K CA -0.227 56.040 56.287 -0.034 0.000 1.039 355 K CB 0.550 33.049 32.500 -0.002 0.000 0.937 355 K HN 0.312 nan 8.250 nan 0.000 0.570 356 N N 1.631 120.297 118.700 -0.057 0.000 2.708 356 N HA -0.165 4.575 4.740 0.000 0.000 0.255 356 N C -0.884 174.626 175.510 0.000 0.000 1.046 356 N CA 1.019 54.045 53.050 -0.040 0.000 0.715 356 N CB -0.504 37.954 38.487 -0.048 0.000 0.895 356 N HN 0.189 nan 8.380 nan 0.000 0.545 357 M N 0.369 119.982 119.600 0.022 0.000 2.644 357 M HA 0.519 4.999 4.480 0.000 0.000 0.304 357 M C -0.169 176.160 176.300 0.048 0.000 1.215 357 M CA -0.729 54.593 55.300 0.037 0.000 0.871 357 M CB 2.014 34.638 32.600 0.041 0.000 1.740 357 M HN 0.062 nan 8.290 nan 0.000 0.464 358 L N 0.391 121.644 121.223 0.051 0.000 2.354 358 L HA 0.681 5.021 4.340 0.000 0.000 0.269 358 L C -0.448 176.457 176.870 0.059 0.000 1.005 358 L CA 0.057 54.927 54.840 0.050 0.000 0.819 358 L CB 2.367 44.454 42.059 0.048 0.000 1.311 358 L HN 0.688 nan 8.230 nan 0.000 0.423 359 T N 4.416 118.995 114.554 0.042 0.000 2.815 359 T HA 0.595 4.945 4.350 0.000 0.000 0.289 359 T C -0.356 174.383 174.700 0.065 0.000 1.000 359 T CA -0.137 61.997 62.100 0.056 0.000 0.958 359 T CB 0.493 69.328 68.868 -0.055 0.000 0.944 359 T HN 0.278 nan 8.240 nan 0.000 0.442 360 I N 4.659 125.298 120.570 0.115 0.000 2.330 360 I HA 0.353 4.523 4.170 0.000 0.000 0.286 360 I C -0.553 175.634 176.117 0.117 0.000 1.025 360 I CA -0.845 60.504 61.300 0.082 0.000 1.197 360 I CB 1.087 39.117 38.000 0.050 0.000 1.358 360 I HN 0.298 nan 8.210 nan 0.000 0.467 361 L N 7.861 129.141 121.223 0.094 0.000 2.322 361 L HA 0.570 4.910 4.340 0.000 0.000 0.279 361 L C -0.809 176.112 176.870 0.086 0.000 1.036 361 L CA -0.087 54.829 54.840 0.127 0.000 0.807 361 L CB 1.556 43.667 42.059 0.087 0.000 1.226 361 L HN 0.740 nan 8.230 nan 0.000 0.433 362 C N 6.315 125.683 119.300 0.113 0.000 2.442 362 C HA 0.754 5.214 4.460 0.000 0.000 0.335 362 C C -0.531 174.569 174.990 0.184 0.000 1.134 362 C CA -0.238 58.852 59.018 0.119 0.000 1.344 362 C CB 0.026 27.820 27.740 0.089 0.000 1.956 362 C HN 1.017 nan 8.230 nan 0.000 0.438 363 E N 3.957 124.228 120.200 0.118 0.000 2.423 363 E HA 0.783 5.133 4.350 0.000 0.000 0.269 363 E C -1.402 175.234 176.600 0.060 0.000 0.948 363 E CA -0.632 55.827 56.400 0.098 0.000 0.802 363 E CB 2.216 31.965 29.700 0.083 0.000 1.339 363 E HN 0.706 nan 8.360 nan 0.000 0.445 364 E N 0.447 120.671 120.200 0.040 0.000 2.378 364 E HA 0.258 4.608 4.350 0.000 0.000 0.283 364 E C -1.739 174.871 176.600 0.017 0.000 0.979 364 E CA -0.805 55.608 56.400 0.023 0.000 0.795 364 E CB 1.845 31.550 29.700 0.010 0.000 1.221 364 E HN 0.641 nan 8.360 nan 0.000 0.428 365 R N 3.192 123.702 120.500 0.017 0.000 2.538 365 R HA 0.622 4.962 4.340 0.000 0.000 0.292 365 R C -0.989 175.324 176.300 0.021 0.000 1.008 365 R CA -0.787 55.323 56.100 0.017 0.000 0.896 365 R CB 0.913 31.225 30.300 0.019 0.000 1.187 365 R HN 0.333 nan 8.270 nan 0.000 0.440 366 L N -0.565 120.670 121.223 0.019 0.000 2.332 366 L HA 1.045 5.385 4.340 0.000 0.000 0.242 366 L C -0.972 175.918 176.870 0.033 0.000 1.127 366 L CA -1.202 53.658 54.840 0.033 0.000 0.948 366 L CB 1.134 43.204 42.059 0.018 0.000 1.553 366 L HN 0.881 nan 8.230 nan 0.000 0.419 367 A N 0.059 122.911 122.820 0.053 0.000 2.606 367 A HA 0.861 5.181 4.320 0.000 0.000 0.293 367 A C -2.205 175.404 177.584 0.042 0.000 1.082 367 A CA -0.415 51.643 52.037 0.035 0.000 0.685 367 A CB 1.702 20.713 19.000 0.018 0.000 1.284 367 A HN 1.009 nan 8.150 nan 0.000 0.408 368 L N 0.741 121.950 121.223 -0.024 0.000 2.410 368 L HA 0.874 5.214 4.340 0.000 0.000 0.270 368 L C -0.144 176.555 176.870 -0.286 0.000 0.983 368 L CA -0.208 54.560 54.840 -0.119 0.000 0.822 368 L CB 1.480 43.465 42.059 -0.123 0.000 1.285 368 L HN 1.391 nan 8.230 nan 0.000 0.409 369 A N 3.464 126.060 122.820 -0.374 0.000 2.355 369 A HA 0.786 5.106 4.320 0.000 0.000 0.324 369 A C -1.257 175.942 177.584 -0.642 0.000 1.117 369 A CA -0.499 51.229 52.037 -0.515 0.000 0.785 369 A CB 0.791 19.463 19.000 -0.546 0.000 1.254 369 A HN 0.760 nan 8.150 nan 0.000 0.453 370 H N 2.381 121.567 119.070 0.193 0.000 2.860 370 H HA 0.232 4.788 4.556 0.000 0.000 0.312 370 H C -0.391 175.207 175.328 0.450 0.000 0.995 370 H CA -0.133 56.002 56.048 0.145 0.000 1.311 370 H CB 0.601 30.434 29.762 0.118 0.000 1.478 370 H HN 0.839 nan 8.280 nan 0.000 0.508 371 Y N 1.492 121.977 120.300 0.307 0.000 2.457 371 Y HA 0.005 4.555 4.550 0.000 0.000 0.292 371 Y C 1.043 176.990 175.900 0.078 0.000 1.125 371 Y CA 0.114 58.352 58.100 0.230 0.000 1.254 371 Y CB 0.715 39.283 38.460 0.180 0.000 1.012 371 Y HN 0.109 nan 8.280 nan 0.000 0.555 372 R N -0.178 120.395 120.500 0.121 0.000 2.549 372 R HA 0.255 4.595 4.340 0.000 0.000 0.291 372 R C -2.781 173.492 176.300 -0.045 0.000 1.164 372 R CA -1.676 54.423 56.100 -0.003 0.000 0.973 372 R CB 1.152 31.339 30.300 -0.188 0.000 1.210 372 R HN -0.244 nan 8.270 nan 0.000 0.422 373 P HA -0.009 nan 4.420 nan 0.000 0.218 373 P C 0.482 177.745 177.300 -0.062 0.000 1.152 373 P CA 0.927 64.001 63.100 -0.043 0.000 0.826 373 P CB 0.404 32.093 31.700 -0.020 0.000 0.790 374 T N -0.833 113.701 114.554 -0.033 0.000 2.996 374 T HA -0.101 4.249 4.350 0.000 0.000 0.271 374 T C 1.625 176.299 174.700 -0.044 0.000 1.126 374 T CA 1.360 63.446 62.100 -0.023 0.000 1.103 374 T CB -0.683 68.194 68.868 0.014 0.000 0.870 374 T HN 0.085 nan 8.240 nan 0.000 0.528 375 A N 0.337 123.095 122.820 -0.103 0.000 2.308 375 A HA 0.472 4.792 4.320 0.000 0.000 0.217 375 A C 0.728 178.170 177.584 -0.236 0.000 1.216 375 A CA -0.140 51.798 52.037 -0.165 0.000 0.864 375 A CB 0.071 18.867 19.000 -0.340 0.000 0.902 375 A HN 0.509 nan 8.150 nan 0.000 0.499 376 I N 0.588 121.043 120.570 -0.192 0.000 2.509 376 I HA 0.472 4.642 4.170 0.000 0.000 0.293 376 I C -1.102 174.949 176.117 -0.110 0.000 1.020 376 I CA -0.626 60.550 61.300 -0.206 0.000 1.088 376 I CB 1.977 39.881 38.000 -0.160 0.000 1.267 376 I HN 0.009 nan 8.210 nan 0.000 0.430 377 I N 6.000 126.519 120.570 -0.084 0.000 2.533 377 I HA 0.362 4.532 4.170 0.000 0.000 0.290 377 I C -0.694 175.337 176.117 -0.143 0.000 1.056 377 I CA -0.680 60.585 61.300 -0.058 0.000 1.057 377 I CB 2.256 40.267 38.000 0.018 0.000 1.240 377 I HN 0.540 nan 8.210 nan 0.000 0.423 378 K N 4.754 125.044 120.400 -0.184 0.000 2.324 378 K HA 0.918 5.238 4.320 0.000 0.000 0.253 378 K C -0.841 175.519 176.600 -0.400 0.000 0.932 378 K CA -0.534 55.548 56.287 -0.342 0.000 0.799 378 K CB 2.611 35.011 32.500 -0.166 0.000 1.154 378 K HN 0.731 nan 8.250 nan 0.000 0.425 379 G N 0.719 109.031 108.800 -0.815 0.000 2.727 379 G HA2 0.569 4.529 3.960 0.000 0.000 0.289 379 G HA3 0.569 4.529 3.960 0.000 0.000 0.289 379 G C -1.469 173.504 174.900 0.122 0.000 1.418 379 G CA -0.766 44.143 45.100 -0.319 0.000 0.818 379 G HN 0.489 nan 8.290 nan 0.000 0.486 380 T N 0.586 115.369 114.554 0.381 0.000 2.848 380 T HA 0.481 4.831 4.350 0.000 0.000 0.285 380 T C -1.057 173.903 174.700 0.434 0.000 0.995 380 T CA -0.197 62.165 62.100 0.436 0.000 0.970 380 T CB 1.166 70.187 68.868 0.256 0.000 0.976 380 T HN 0.239 nan 8.240 nan 0.000 0.441 381 F N 2.244 122.310 119.950 0.194 0.000 2.506 381 F HA 0.241 4.768 4.527 0.000 0.000 0.371 381 F C 1.238 177.091 175.800 0.087 0.000 1.078 381 F CA -0.395 57.654 58.000 0.082 0.000 1.195 381 F CB 0.389 39.411 39.000 0.037 0.000 1.099 381 F HN 0.371 nan 8.300 nan 0.000 0.548 382 S N 2.712 118.523 115.700 0.186 0.000 2.473 382 S HA 0.336 4.806 4.470 0.000 0.000 0.312 382 S C 0.637 175.314 174.600 0.128 0.000 1.087 382 S CA -0.204 58.082 58.200 0.143 0.000 1.077 382 S CB 1.035 64.299 63.200 0.108 0.000 1.065 382 S HN 0.761 nan 8.310 nan 0.000 0.510 383 S N 2.086 117.863 115.700 0.130 0.000 4.428 383 S HA 0.614 5.084 4.470 0.000 0.000 0.199 383 S C 0.426 175.072 174.600 0.078 0.000 1.156 383 S CA 0.409 58.670 58.200 0.103 0.000 1.134 383 S CB 0.408 63.684 63.200 0.126 0.000 1.531 383 S HN 0.829 nan 8.310 nan 0.000 0.551 384 G N 0.000 108.846 108.800 0.077 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