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 2frp_1_B 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 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 3.201 124.423 121.223 -0.002 0.000 2.387 105 L HA 0.732 5.072 4.340 0.000 0.000 0.259 105 L C 0.688 177.556 176.870 -0.003 0.000 1.050 105 L CA 0.375 55.214 54.840 -0.002 0.000 0.922 105 L CB 0.707 42.765 42.059 -0.002 0.000 1.280 105 L HN 1.091 nan 8.230 nan 0.000 0.449 106 G N 0.415 109.214 108.800 -0.003 0.000 2.535 106 G HA2 0.364 4.324 3.960 0.000 0.000 0.303 106 G HA3 0.364 4.324 3.960 0.000 0.000 0.303 106 G C 0.412 175.310 174.900 -0.003 0.000 1.237 106 G CA -0.392 44.706 45.100 -0.003 0.000 0.986 106 G HN 0.399 nan 8.290 nan 0.000 0.494 107 S N 0.015 115.713 115.700 -0.003 0.000 2.631 107 S HA 0.090 4.560 4.470 0.000 0.000 0.217 107 S C 0.593 175.191 174.600 -0.004 0.000 0.958 107 S CA -0.209 57.989 58.200 -0.004 0.000 0.920 107 S CB -0.223 62.974 63.200 -0.004 0.000 0.776 107 S HN 0.522 nan 8.310 nan 0.000 0.517 108 D N 1.457 121.855 120.400 -0.003 0.000 2.390 108 D HA 0.114 4.754 4.640 0.000 0.000 0.236 108 D C 1.363 177.661 176.300 -0.003 0.000 1.189 108 D CA 0.317 54.315 54.000 -0.003 0.000 0.887 108 D CB 0.726 41.524 40.800 -0.003 0.000 1.198 108 D HN 0.210 nan 8.370 nan 0.000 0.444 109 A N 1.958 124.776 122.820 -0.004 0.000 1.858 109 A HA -0.183 4.137 4.320 0.000 0.000 0.216 109 A C 1.298 178.880 177.584 -0.003 0.000 1.190 109 A CA 1.560 53.595 52.037 -0.004 0.000 0.617 109 A CB -0.326 18.672 19.000 -0.004 0.000 0.827 109 A HN 0.725 nan 8.150 nan 0.000 0.443 110 D N -0.693 119.705 120.400 -0.003 0.000 2.396 110 D HA 0.114 4.754 4.640 0.000 0.000 0.255 110 D C 0.489 176.787 176.300 -0.003 0.000 1.224 110 D CA 0.880 54.878 54.000 -0.003 0.000 0.894 110 D CB 0.068 40.867 40.800 -0.003 0.000 0.939 110 D HN 0.271 nan 8.370 nan 0.000 0.506 111 S N -0.889 114.809 115.700 -0.003 0.000 3.629 111 S HA 0.520 4.990 4.470 0.000 0.000 0.319 111 S C 0.028 174.626 174.600 -0.003 0.000 1.149 111 S CA 0.154 58.353 58.200 -0.003 0.000 1.099 111 S CB 0.542 63.740 63.200 -0.003 0.000 1.433 111 S HN 0.071 nan 8.310 nan 0.000 0.736 112 A N 0.329 123.147 122.820 -0.003 0.000 2.276 112 A HA 0.370 4.690 4.320 0.000 0.000 0.212 112 A C 1.438 179.020 177.584 -0.003 0.000 1.230 112 A CA 0.811 52.846 52.037 -0.003 0.000 0.844 112 A CB -1.259 17.739 19.000 -0.003 0.000 0.860 112 A HN 0.887 nan 8.150 nan 0.000 0.486 113 G N -1.002 107.796 108.800 -0.004 0.000 2.848 113 G HA2 0.077 4.037 3.960 0.000 0.000 0.208 113 G HA3 0.077 4.037 3.960 0.000 0.000 0.208 113 G C 1.120 176.017 174.900 -0.004 0.000 1.152 113 G CA 0.839 45.937 45.100 -0.004 0.000 0.789 113 G HN 0.464 nan 8.290 nan 0.000 0.531 114 S N 0.096 115.794 115.700 -0.004 0.000 2.528 114 S HA 0.068 4.538 4.470 0.000 0.000 0.219 114 S C 1.802 176.400 174.600 -0.004 0.000 0.985 114 S CA 0.142 58.339 58.200 -0.004 0.000 0.914 114 S CB 0.119 63.316 63.200 -0.004 0.000 0.776 114 S HN 0.235 nan 8.310 nan 0.000 0.526 115 L N 0.794 122.014 121.223 -0.004 0.000 2.446 115 L HA 0.303 4.643 4.340 0.000 0.000 0.219 115 L C 0.305 177.172 176.870 -0.005 0.000 1.116 115 L CA 0.790 55.627 54.840 -0.004 0.000 0.844 115 L CB -0.426 41.631 42.059 -0.004 0.000 0.970 115 L HN 0.228 nan 8.230 nan 0.000 0.457 116 I N 0.452 121.020 120.570 -0.005 0.000 2.307 116 I HA 0.211 4.381 4.170 0.000 0.000 0.289 116 I C -0.213 175.900 176.117 -0.006 0.000 1.021 116 I CA -0.512 60.784 61.300 -0.005 0.000 1.224 116 I CB 0.547 38.544 38.000 -0.005 0.000 1.376 116 I HN -0.008 nan 8.210 nan 0.000 0.470 117 Q N 6.596 126.392 119.800 -0.007 0.000 2.274 117 Q HA 0.419 4.759 4.340 0.000 0.000 0.256 117 Q C -2.087 173.908 176.000 -0.008 0.000 0.927 117 Q CA -1.834 53.965 55.803 -0.007 0.000 0.939 117 Q CB 0.986 29.720 28.738 -0.008 0.000 1.201 117 Q HN 0.391 nan 8.270 nan 0.000 0.426 118 P HA 0.026 nan 4.420 nan 0.000 0.264 118 P C -0.287 177.006 177.300 -0.011 0.000 1.183 118 P CA 0.103 63.198 63.100 -0.010 0.000 0.763 118 P CB 0.425 32.118 31.700 -0.010 0.000 0.807 119 M N 3.216 122.809 119.600 -0.011 0.000 2.227 119 M HA 0.014 4.494 4.480 0.000 0.000 0.349 119 M C 0.011 176.303 176.300 -0.014 0.000 1.443 119 M CA -0.080 55.213 55.300 -0.012 0.000 1.110 119 M CB 0.309 32.903 32.600 -0.011 0.000 1.773 119 M HN 0.280 nan 8.290 nan 0.000 0.463 120 Q N 5.614 125.405 119.800 -0.015 0.000 2.296 120 Q HA 0.278 4.618 4.340 0.000 0.000 0.262 120 Q C -0.723 175.265 176.000 -0.020 0.000 0.981 120 Q CA 0.336 56.127 55.803 -0.019 0.000 0.905 120 Q CB 0.585 29.311 28.738 -0.020 0.000 1.186 120 Q HN 0.718 nan 8.270 nan 0.000 0.399 121 I N 5.800 126.357 120.570 -0.023 0.000 2.291 121 I HA 0.161 4.331 4.170 0.000 0.000 0.292 121 I C -1.766 174.334 176.117 -0.029 0.000 1.064 121 I CA -1.874 59.412 61.300 -0.023 0.000 1.269 121 I CB 0.655 38.642 38.000 -0.022 0.000 1.418 121 I HN 0.224 nan 8.210 nan 0.000 0.485 122 P HA 0.254 nan 4.420 nan 0.000 0.264 122 P C 0.072 177.351 177.300 -0.035 0.000 1.193 122 P CA 0.356 63.438 63.100 -0.031 0.000 0.763 122 P CB 0.547 32.233 31.700 -0.023 0.000 0.810 123 G N 1.988 110.759 108.800 -0.049 0.000 2.697 123 G HA2 -0.012 3.948 3.960 0.000 0.000 0.684 123 G HA3 -0.012 3.948 3.960 0.000 0.000 0.684 123 G C -1.059 173.792 174.900 -0.082 0.000 1.274 123 G CA -0.997 44.070 45.100 -0.056 0.000 0.806 123 G HN 0.453 nan 8.290 nan 0.000 0.644 124 I N 2.185 122.685 120.570 -0.117 0.000 2.437 124 I HA 0.405 4.575 4.170 0.000 0.000 0.298 124 I C 0.340 176.413 176.117 -0.073 0.000 0.984 124 I CA -1.183 60.019 61.300 -0.163 0.000 1.214 124 I CB 1.597 39.353 38.000 -0.407 0.000 1.365 124 I HN 0.283 nan 8.210 nan 0.000 0.469 125 I N 6.357 126.898 120.570 -0.047 0.000 2.269 125 I HA 0.266 4.436 4.170 0.000 0.000 0.293 125 I C 0.307 176.444 176.117 0.033 0.000 1.106 125 I CA -0.033 61.263 61.300 -0.006 0.000 1.248 125 I CB 0.082 38.074 38.000 -0.012 0.000 1.444 125 I HN 0.532 nan 8.210 nan 0.000 0.497 126 M N 6.728 126.366 119.600 0.064 0.000 2.241 126 M HA 0.255 4.735 4.480 0.000 0.000 0.335 126 M C -1.449 174.866 176.300 0.026 0.000 1.122 126 M CA -1.062 54.289 55.300 0.084 0.000 1.164 126 M CB 0.518 33.161 32.600 0.072 0.000 1.459 126 M HN 0.296 nan 8.290 nan 0.000 0.461 127 P HA 0.180 nan 4.420 nan 0.000 0.323 127 P C -0.425 176.861 177.300 -0.022 0.000 1.319 127 P CA -0.409 62.698 63.100 0.010 0.000 0.741 127 P CB 0.106 31.827 31.700 0.035 0.000 1.545 128 G N -0.273 108.519 108.800 -0.013 0.000 2.370 128 G HA2 0.455 4.415 3.960 0.000 0.000 0.272 128 G HA3 0.455 4.415 3.960 0.000 0.000 0.272 128 G C -1.096 173.769 174.900 -0.058 0.000 1.208 128 G CA -0.192 44.888 45.100 -0.032 0.000 0.856 128 G HN 0.162 nan 8.290 nan 0.000 0.500 129 L N 2.539 123.679 121.223 -0.137 0.000 2.264 129 L HA 0.358 4.698 4.340 0.000 0.000 0.287 129 L C 1.025 177.856 176.870 -0.065 0.000 1.039 129 L CA -0.499 54.178 54.840 -0.271 0.000 0.829 129 L CB 1.147 42.945 42.059 -0.434 0.000 1.211 129 L HN 0.579 nan 8.230 nan 0.000 0.427 130 R N 2.765 123.331 120.500 0.111 0.000 2.484 130 R HA 0.076 4.416 4.340 0.000 0.000 0.293 130 R C 0.337 176.688 176.300 0.086 0.000 1.023 130 R CA -0.215 55.948 56.100 0.106 0.000 1.037 130 R CB 0.330 30.711 30.300 0.134 0.000 0.951 130 R HN 0.497 nan 8.270 nan 0.000 0.418 131 R N 5.527 126.043 120.500 0.027 0.000 2.402 131 R HA 0.027 4.367 4.340 0.000 0.000 0.331 131 R C -0.357 175.950 176.300 0.012 0.000 1.040 131 R CA -0.093 56.012 56.100 0.009 0.000 0.980 131 R CB 0.110 30.402 30.300 -0.015 0.000 0.967 131 R HN 0.553 nan 8.270 nan 0.000 0.440 132 L N 5.100 126.339 121.223 0.028 0.000 2.455 132 L HA 0.130 4.470 4.340 0.000 0.000 0.272 132 L C 0.877 177.731 176.870 -0.027 0.000 1.174 132 L CA 0.211 55.057 54.840 0.009 0.000 0.869 132 L CB 0.852 42.927 42.059 0.027 0.000 1.130 132 L HN 0.826 nan 8.230 nan 0.000 0.474 133 T N -1.104 113.421 114.554 -0.050 0.000 2.550 133 T HA 0.601 4.951 4.350 0.000 0.000 0.256 133 T C 1.107 175.748 174.700 -0.099 0.000 0.866 133 T CA -0.464 61.589 62.100 -0.080 0.000 1.163 133 T CB 1.489 70.298 68.868 -0.099 0.000 1.460 133 T HN 0.491 nan 8.240 nan 0.000 0.498 134 I N -0.832 119.649 120.570 -0.147 0.000 4.608 134 I HA -0.392 3.778 4.170 0.000 0.000 0.051 134 I C 2.218 178.257 176.117 -0.129 0.000 0.619 134 I CA 2.049 63.247 61.300 -0.171 0.000 0.844 134 I CB -0.976 36.949 38.000 -0.125 0.000 0.772 134 I HN 0.765 nan 8.210 nan 0.000 0.161 135 R N 1.162 121.606 120.500 -0.092 0.000 2.159 135 R HA -0.190 4.150 4.340 0.000 0.000 0.237 135 R C 1.413 177.664 176.300 -0.082 0.000 1.131 135 R CA 2.280 58.333 56.100 -0.078 0.000 0.982 135 R CB -0.170 30.093 30.300 -0.062 0.000 0.868 135 R HN 0.555 nan 8.270 nan 0.000 0.453 136 D N 0.023 120.371 120.400 -0.086 0.000 2.305 136 D HA -0.044 4.596 4.640 0.000 0.000 0.206 136 D C 1.824 178.073 176.300 -0.084 0.000 0.974 136 D CA 0.559 54.512 54.000 -0.078 0.000 0.871 136 D CB 0.211 40.970 40.800 -0.068 0.000 0.947 136 D HN 0.307 nan 8.370 nan 0.000 0.516 137 L N 0.455 121.606 121.223 -0.120 0.000 2.156 137 L HA 0.017 4.357 4.340 0.000 0.000 0.208 137 L C 1.167 178.016 176.870 -0.035 0.000 1.095 137 L CA 0.553 55.315 54.840 -0.131 0.000 0.770 137 L CB -0.172 41.678 42.059 -0.348 0.000 0.914 137 L HN -0.102 nan 8.230 nan 0.000 0.439 138 L N -0.339 120.856 121.223 -0.046 0.000 2.421 138 L HA 0.437 4.777 4.340 0.000 0.000 0.263 138 L C 0.564 177.391 176.870 -0.072 0.000 1.122 138 L CA -0.699 54.126 54.840 -0.026 0.000 0.804 138 L CB 0.721 42.749 42.059 -0.051 0.000 1.150 138 L HN -0.060 nan 8.230 nan 0.000 0.457 139 A N 1.600 124.365 122.820 -0.092 0.000 2.407 139 A HA 0.382 4.702 4.320 0.000 0.000 0.248 139 A C -0.419 177.025 177.584 -0.233 0.000 1.082 139 A CA -0.200 51.756 52.037 -0.135 0.000 0.785 139 A CB 0.255 19.187 19.000 -0.113 0.000 1.020 139 A HN 0.749 nan 8.150 nan 0.000 0.489 140 Q N 0.391 120.044 119.800 -0.244 0.000 2.333 140 Q HA 0.570 4.910 4.340 0.000 0.000 0.268 140 Q C 0.000 175.765 176.000 -0.392 0.000 1.007 140 Q CA -0.382 55.242 55.803 -0.297 0.000 0.810 140 Q CB 2.271 30.903 28.738 -0.177 0.000 1.264 140 Q HN 0.911 nan 8.270 nan 0.000 0.452 141 G N 1.746 110.171 108.800 -0.625 0.000 2.658 141 G HA2 0.718 4.678 3.960 0.000 0.000 0.292 141 G HA3 0.718 4.678 3.960 0.000 0.000 0.292 141 G C -1.036 173.716 174.900 -0.245 0.000 1.320 141 G CA -0.708 43.992 45.100 -0.667 0.000 0.933 141 G HN 0.409 nan 8.290 nan 0.000 0.476 142 R N -0.637 119.906 120.500 0.072 0.000 2.740 142 R HA 0.762 5.102 4.340 0.000 0.000 0.282 142 R C -0.973 175.565 176.300 0.397 0.000 0.969 142 R CA -0.698 55.537 56.100 0.225 0.000 0.918 142 R CB 2.386 32.750 30.300 0.108 0.000 1.175 142 R HN 0.543 nan 8.270 nan 0.000 0.464 143 T N -0.827 113.902 114.554 0.291 0.000 2.864 143 T HA 0.283 4.633 4.350 0.000 0.000 0.299 143 T C -0.192 174.566 174.700 0.096 0.000 1.166 143 T CA -0.535 61.674 62.100 0.181 0.000 1.007 143 T CB 1.414 70.348 68.868 0.110 0.000 1.219 143 T HN 0.611 nan 8.240 nan 0.000 0.506 144 S N 0.805 116.536 115.700 0.052 0.000 2.855 144 S HA 0.426 4.896 4.470 0.000 0.000 0.249 144 S C 0.403 175.010 174.600 0.013 0.000 1.033 144 S CA -0.460 57.761 58.200 0.033 0.000 1.038 144 S CB 0.258 63.476 63.200 0.030 0.000 0.960 144 S HN 0.535 nan 8.310 nan 0.000 0.548 145 S N 1.708 117.408 115.700 -0.000 0.000 2.801 145 S HA 0.487 4.957 4.470 0.000 0.000 0.312 145 S C 0.588 175.179 174.600 -0.014 0.000 1.112 145 S CA -0.456 57.734 58.200 -0.017 0.000 0.943 145 S CB 1.203 64.377 63.200 -0.043 0.000 1.269 145 S HN 0.429 nan 8.310 nan 0.000 0.558 146 N N 0.419 119.106 118.700 -0.022 0.000 2.184 146 N HA 0.318 5.058 4.740 0.000 0.000 0.206 146 N C -0.353 175.141 175.510 -0.026 0.000 1.151 146 N CA 0.262 53.303 53.050 -0.016 0.000 0.878 146 N CB 0.820 39.300 38.487 -0.011 0.000 1.014 146 N HN 0.609 nan 8.380 nan 0.000 0.512 147 A N 0.255 123.045 122.820 -0.049 0.000 2.586 147 A HA 0.639 4.959 4.320 0.000 0.000 0.290 147 A C -1.958 175.561 177.584 -0.109 0.000 1.086 147 A CA -0.667 51.332 52.037 -0.063 0.000 0.665 147 A CB 0.834 19.805 19.000 -0.047 0.000 1.279 147 A HN 0.101 nan 8.150 nan 0.000 0.423 148 L N 0.660 121.812 121.223 -0.118 0.000 2.385 148 L HA 0.575 4.915 4.340 0.000 0.000 0.273 148 L C -0.634 176.191 176.870 -0.074 0.000 0.990 148 L CA -0.349 54.398 54.840 -0.155 0.000 0.821 148 L CB 2.240 44.126 42.059 -0.289 0.000 1.279 148 L HN 0.808 nan 8.230 nan 0.000 0.412 149 E N 3.094 123.255 120.200 -0.066 0.000 2.185 149 E HA 0.430 4.780 4.350 0.000 0.000 0.261 149 E C -1.715 174.896 176.600 0.018 0.000 0.879 149 E CA -0.611 55.746 56.400 -0.073 0.000 0.756 149 E CB 2.092 31.746 29.700 -0.077 0.000 1.152 149 E HN 0.420 nan 8.360 nan 0.000 0.416 150 Y N -0.241 120.061 120.300 0.003 0.000 2.570 150 Y HA 0.705 5.255 4.550 0.000 0.000 0.345 150 Y C -0.709 175.219 175.900 0.047 0.000 1.014 150 Y CA -1.455 56.659 58.100 0.024 0.000 1.063 150 Y CB 0.796 39.300 38.460 0.072 0.000 1.272 150 Y HN 0.165 nan 8.280 nan 0.000 0.477 151 V N 0.810 120.873 119.914 0.249 0.000 2.555 151 V HA 0.889 5.009 4.120 0.000 0.000 0.302 151 V C -0.650 175.614 176.094 0.283 0.000 1.038 151 V CA -1.039 61.377 62.300 0.194 0.000 0.887 151 V CB 1.415 33.322 31.823 0.140 0.000 0.991 151 V HN 1.147 nan 8.190 nan 0.000 0.434 152 R N 1.616 122.269 120.500 0.255 0.000 2.795 152 R HA 0.623 4.963 4.340 0.000 0.000 0.275 152 R C -0.605 175.746 176.300 0.086 0.000 0.981 152 R CA -0.715 55.508 56.100 0.205 0.000 0.917 152 R CB 2.284 32.721 30.300 0.228 0.000 1.202 152 R HN 0.839 nan 8.270 nan 0.000 0.469 153 E N 1.646 121.808 120.200 -0.064 0.000 2.265 153 E HA -0.052 4.298 4.350 0.000 0.000 0.272 153 E C -0.161 176.296 176.600 -0.239 0.000 1.067 153 E CA -0.085 56.068 56.400 -0.412 0.000 0.900 153 E CB 1.025 30.508 29.700 -0.362 0.000 1.017 153 E HN 0.676 nan 8.360 nan 0.000 0.431 154 E N 3.437 123.475 120.200 -0.269 0.000 2.011 154 E HA -0.010 4.340 4.350 0.000 0.000 0.191 154 E C -0.341 176.211 176.600 -0.081 0.000 0.979 154 E CA 0.981 57.316 56.400 -0.108 0.000 0.822 154 E CB 0.332 29.996 29.700 -0.059 0.000 0.782 154 E HN 0.343 nan 8.360 nan 0.000 0.459 155 V N 1.729 121.590 119.914 -0.088 0.000 2.483 155 V HA 0.277 4.397 4.120 0.000 0.000 0.297 155 V C -0.853 175.274 176.094 0.055 0.000 1.027 155 V CA -0.653 61.641 62.300 -0.010 0.000 0.855 155 V CB 1.379 33.204 31.823 0.005 0.000 0.995 155 V HN 0.264 nan 8.190 nan 0.000 0.424 156 F N 3.827 123.715 119.950 -0.104 0.000 2.313 156 F HA 0.363 4.890 4.527 0.000 0.000 0.369 156 F C 0.522 176.292 175.800 -0.050 0.000 1.109 156 F CA -0.557 57.392 58.000 -0.086 0.000 1.132 156 F CB 0.893 39.844 39.000 -0.083 0.000 1.291 156 F HN 0.494 nan 8.300 nan 0.000 0.496 157 T N 4.415 119.089 114.554 0.200 0.000 3.176 157 T HA 0.016 4.366 4.350 0.000 0.000 0.301 157 T C -0.102 174.500 174.700 -0.165 0.000 1.115 157 T CA -0.311 61.774 62.100 -0.025 0.000 1.027 157 T CB -0.556 68.333 68.868 0.036 0.000 1.063 157 T HN 0.472 nan 8.240 nan 0.000 0.669 158 N N 2.914 121.293 118.700 -0.536 0.000 2.406 158 N HA 0.129 4.869 4.740 0.000 0.000 0.251 158 N C 0.484 175.847 175.510 -0.245 0.000 1.069 158 N CA -0.297 52.416 53.050 -0.561 0.000 0.947 158 N CB 0.402 38.342 38.487 -0.912 0.000 1.111 158 N HN 0.188 nan 8.380 nan 0.000 0.497 159 N N 1.950 120.577 118.700 -0.122 0.000 2.204 159 N HA 0.132 4.872 4.740 0.000 0.000 0.219 159 N C -0.604 174.878 175.510 -0.048 0.000 1.151 159 N CA -0.205 52.802 53.050 -0.072 0.000 0.867 159 N CB 0.660 39.125 38.487 -0.036 0.000 1.043 159 N HN 0.581 nan 8.380 nan 0.000 0.516 160 A N 0.894 123.684 122.820 -0.050 0.000 2.546 160 A HA 0.201 4.521 4.320 0.000 0.000 0.243 160 A C 0.087 177.653 177.584 -0.029 0.000 1.063 160 A CA 0.670 52.693 52.037 -0.024 0.000 0.757 160 A CB 0.070 19.061 19.000 -0.015 0.000 0.991 160 A HN 0.279 nan 8.150 nan 0.000 0.503 161 D N -0.190 120.200 120.400 -0.017 0.000 2.692 161 D HA 0.423 5.063 4.640 0.000 0.000 0.303 161 D C -0.593 175.701 176.300 -0.010 0.000 1.278 161 D CA 0.096 54.086 54.000 -0.017 0.000 0.852 161 D CB 1.552 42.340 40.800 -0.019 0.000 1.375 161 D HN 0.788 nan 8.370 nan 0.000 0.453 162 V N -0.152 119.756 119.914 -0.010 0.000 2.637 162 V HA 0.562 4.682 4.120 0.000 0.000 0.296 162 V C -0.166 175.925 176.094 -0.005 0.000 1.046 162 V CA -0.380 61.916 62.300 -0.006 0.000 1.066 162 V CB 0.773 32.592 31.823 -0.007 0.000 0.968 162 V HN 0.299 nan 8.190 nan 0.000 0.483 163 V N 4.472 124.385 119.914 -0.002 0.000 2.459 163 V HA 0.774 4.894 4.120 0.000 0.000 0.295 163 V C 0.743 176.837 176.094 -0.001 0.000 1.029 163 V CA -0.120 62.180 62.300 -0.001 0.000 0.874 163 V CB 1.263 33.087 31.823 0.001 0.000 0.985 163 V HN 1.349 nan 8.190 nan 0.000 0.438 164 A N 3.002 125.821 122.820 -0.001 0.000 2.371 164 A HA 0.420 4.740 4.320 0.000 0.000 0.257 164 A C 0.312 177.896 177.584 0.000 0.000 1.089 164 A CA -0.294 51.742 52.037 -0.001 0.000 0.794 164 A CB 0.208 19.207 19.000 -0.001 0.000 1.029 164 A HN 0.928 nan 8.150 nan 0.000 0.488 165 E N 0.954 121.154 120.200 0.000 0.000 2.452 165 E HA 0.076 4.426 4.350 0.000 0.000 0.261 165 E C -0.501 176.100 176.600 0.001 0.000 0.987 165 E CA 0.310 56.711 56.400 0.001 0.000 0.926 165 E CB 0.005 29.705 29.700 0.001 0.000 0.934 165 E HN 0.545 nan 8.360 nan 0.000 0.452 166 K N 0.206 120.607 120.400 0.001 0.000 3.150 166 K HA -0.214 4.106 4.320 0.000 0.000 0.267 166 K C -1.091 175.510 176.600 0.001 0.000 1.028 166 K CA 0.455 56.743 56.287 0.002 0.000 0.753 166 K CB -1.668 30.833 32.500 0.001 0.000 1.288 166 K HN 0.490 nan 8.250 nan 0.000 0.473 167 A N 0.397 123.218 122.820 0.002 0.000 2.556 167 A HA 0.691 5.011 4.320 0.000 0.000 0.294 167 A C -0.898 176.688 177.584 0.003 0.000 1.091 167 A CA -0.930 51.108 52.037 0.002 0.000 0.704 167 A CB 1.238 20.238 19.000 0.001 0.000 1.300 167 A HN 0.236 nan 8.150 nan 0.000 0.406 168 L N 1.066 122.291 121.223 0.003 0.000 2.455 168 L HA 0.308 4.648 4.340 0.000 0.000 0.272 168 L C 0.287 177.160 176.870 0.004 0.000 1.174 168 L CA 0.710 55.552 54.840 0.004 0.000 0.869 168 L CB -0.060 42.001 42.059 0.004 0.000 1.130 168 L HN 0.668 nan 8.230 nan 0.000 0.474 169 K N 4.978 125.382 120.400 0.006 0.000 2.090 169 K HA 0.475 4.795 4.320 0.000 0.000 0.250 169 K C -2.197 174.408 176.600 0.007 0.000 1.004 169 K CA -1.581 54.709 56.287 0.007 0.000 0.919 169 K CB 0.105 32.610 32.500 0.009 0.000 1.045 169 K HN 0.509 nan 8.250 nan 0.000 0.471 170 P HA 0.053 nan 4.420 nan 0.000 0.276 170 P C -1.236 176.073 177.300 0.015 0.000 1.230 170 P CA -0.237 62.867 63.100 0.006 0.000 0.776 170 P CB 0.602 32.301 31.700 -0.001 0.000 0.888 171 E N 2.026 122.237 120.200 0.018 0.000 2.115 171 E HA 0.280 4.630 4.350 0.000 0.000 0.282 171 E C -0.788 175.836 176.600 0.039 0.000 0.987 171 E CA -0.364 56.053 56.400 0.029 0.000 0.797 171 E CB 0.508 30.224 29.700 0.026 0.000 1.086 171 E HN 0.325 nan 8.360 nan 0.000 0.397 172 S N 3.548 119.286 115.700 0.063 0.000 2.616 172 S HA 0.297 4.767 4.470 0.000 0.000 0.277 172 S C -0.563 174.112 174.600 0.125 0.000 1.234 172 S CA -0.721 57.538 58.200 0.098 0.000 1.028 172 S CB 1.279 64.572 63.200 0.156 0.000 0.988 172 S HN 0.566 nan 8.310 nan 0.000 0.522 173 D N 0.604 121.095 120.400 0.152 0.000 2.547 173 D HA 0.622 5.262 4.640 0.000 0.000 0.231 173 D C -1.135 175.284 176.300 0.199 0.000 1.099 173 D CA -0.419 53.666 54.000 0.142 0.000 0.901 173 D CB 1.523 42.379 40.800 0.093 0.000 1.478 173 D HN 0.385 nan 8.370 nan 0.000 0.471 174 I N 0.812 121.467 120.570 0.142 0.000 2.619 174 I HA 0.291 4.461 4.170 0.000 0.000 0.292 174 I C -0.363 175.799 176.117 0.076 0.000 1.100 174 I CA -0.568 60.778 61.300 0.077 0.000 1.043 174 I CB 2.523 40.529 38.000 0.010 0.000 1.239 174 I HN 0.091 nan 8.210 nan 0.000 0.420 175 T N 4.368 118.878 114.554 -0.073 0.000 2.908 175 T HA 0.728 5.078 4.350 0.000 0.000 0.290 175 T C -0.852 173.701 174.700 -0.245 0.000 1.034 175 T CA -0.447 61.650 62.100 -0.005 0.000 1.010 175 T CB 1.575 70.446 68.868 0.005 0.000 1.068 175 T HN 0.170 nan 8.240 nan 0.000 0.481 176 F N 0.692 120.646 119.950 0.007 0.000 2.664 176 F HA 0.763 5.290 4.527 0.000 0.000 0.329 176 F C 0.366 176.167 175.800 0.001 0.000 1.090 176 F CA -0.768 57.234 58.000 0.004 0.000 0.978 176 F CB 2.102 41.099 39.000 -0.006 0.000 1.378 176 F HN 0.654 nan 8.300 nan 0.000 0.495 177 S N -0.050 115.769 115.700 0.199 0.000 2.550 177 S HA 0.501 4.971 4.470 0.000 0.000 0.270 177 S C -1.485 173.139 174.600 0.041 0.000 1.145 177 S CA -1.121 57.130 58.200 0.085 0.000 0.852 177 S CB 2.043 65.266 63.200 0.039 0.000 1.119 177 S HN 0.633 nan 8.310 nan 0.000 0.465 178 K N 1.618 122.006 120.400 -0.020 0.000 2.354 178 K HA 0.254 4.574 4.320 0.000 0.000 0.257 178 K C -0.685 175.812 176.600 -0.172 0.000 1.062 178 K CA -0.428 55.809 56.287 -0.084 0.000 0.971 178 K CB 0.445 32.909 32.500 -0.060 0.000 1.305 178 K HN 0.538 nan 8.250 nan 0.000 0.449 179 Q N 1.869 121.458 119.800 -0.351 0.000 2.267 179 Q HA 0.208 4.548 4.340 0.000 0.000 0.255 179 Q C -0.519 175.152 176.000 -0.549 0.000 0.923 179 Q CA 0.071 55.572 55.803 -0.503 0.000 0.925 179 Q CB 1.877 30.143 28.738 -0.787 0.000 1.195 179 Q HN 0.494 nan 8.270 nan 0.000 0.417 180 T N 1.007 115.398 114.554 -0.273 0.000 2.829 180 T HA 0.681 5.031 4.350 0.000 0.000 0.280 180 T C -0.780 173.889 174.700 -0.051 0.000 0.999 180 T CA -0.660 61.347 62.100 -0.155 0.000 0.983 180 T CB 1.512 70.323 68.868 -0.095 0.000 0.968 180 T HN 0.530 nan 8.240 nan 0.000 0.446 181 A N 3.747 126.565 122.820 -0.003 0.000 2.360 181 A HA 0.561 4.881 4.320 0.000 0.000 0.309 181 A C 0.091 177.676 177.584 0.002 0.000 1.311 181 A CA -0.906 51.156 52.037 0.041 0.000 0.805 181 A CB 0.242 19.303 19.000 0.102 0.000 1.144 181 A HN 0.741 nan 8.150 nan 0.000 0.486 182 N N 0.699 119.402 118.700 0.006 0.000 2.482 182 N HA 0.230 4.970 4.740 0.000 0.000 0.260 182 N C -0.288 175.227 175.510 0.009 0.000 1.236 182 N CA 0.008 53.057 53.050 -0.001 0.000 0.938 182 N CB 1.493 39.982 38.487 0.002 0.000 1.128 182 N HN 0.309 nan 8.380 nan 0.000 0.448 183 V N 2.793 122.711 119.914 0.006 0.000 2.406 183 V HA 0.155 4.275 4.120 0.000 0.000 0.272 183 V C 0.390 176.495 176.094 0.018 0.000 1.043 183 V CA -0.363 61.947 62.300 0.018 0.000 0.915 183 V CB 0.693 32.526 31.823 0.016 0.000 0.988 183 V HN 0.429 nan 8.190 nan 0.000 0.466 184 K N 2.796 123.209 120.400 0.022 0.000 2.156 184 K HA 0.621 4.941 4.320 0.000 0.000 0.250 184 K C -0.225 176.386 176.600 0.018 0.000 0.955 184 K CA -0.548 55.750 56.287 0.018 0.000 0.855 184 K CB 1.909 34.420 32.500 0.017 0.000 1.101 184 K HN 0.574 nan 8.250 nan 0.000 0.434 185 T N 2.091 116.655 114.554 0.017 0.000 2.779 185 T HA 0.575 4.925 4.350 0.000 0.000 0.280 185 T C 0.290 174.998 174.700 0.014 0.000 0.987 185 T CA -0.577 61.534 62.100 0.018 0.000 0.966 185 T CB 0.560 69.442 68.868 0.023 0.000 0.933 185 T HN 0.307 nan 8.240 nan 0.000 0.442 186 I N 2.523 123.097 120.570 0.006 0.000 2.433 186 I HA 0.827 4.997 4.170 0.000 0.000 0.292 186 I C 0.119 176.234 176.117 -0.003 0.000 1.001 186 I CA -0.758 60.534 61.300 -0.013 0.000 1.119 186 I CB 1.618 39.592 38.000 -0.043 0.000 1.289 186 I HN 0.798 nan 8.210 nan 0.000 0.438 187 A N 4.650 127.473 122.820 0.004 0.000 2.483 187 A HA 0.821 5.141 4.320 0.000 0.000 0.294 187 A C -1.572 176.109 177.584 0.163 0.000 1.077 187 A CA -0.592 51.492 52.037 0.079 0.000 0.633 187 A CB 1.645 20.722 19.000 0.128 0.000 1.318 187 A HN 0.990 nan 8.150 nan 0.000 0.455 188 H N -1.672 117.451 119.070 0.089 0.000 3.060 188 H HA 0.647 5.203 4.556 0.000 0.000 0.330 188 H C -1.429 173.990 175.328 0.151 0.000 1.305 188 H CA -0.983 55.114 56.048 0.082 0.000 1.209 188 H CB 0.833 30.573 29.762 -0.038 0.000 1.913 188 H HN 1.325 nan 8.280 nan 0.000 0.534 189 W N 1.461 122.755 121.300 -0.010 0.000 2.820 189 W HA 0.733 5.393 4.660 0.000 0.000 0.350 189 W C -2.010 174.439 176.519 -0.117 0.000 1.116 189 W CA -1.378 55.917 57.345 -0.082 0.000 1.146 189 W CB 0.947 30.396 29.460 -0.019 0.000 1.433 189 W HN 0.435 nan 8.180 nan 0.000 0.561 190 V N 1.636 121.577 119.914 0.044 0.000 2.623 190 V HA 0.224 4.344 4.120 0.000 0.000 0.304 190 V C -0.495 175.687 176.094 0.146 0.000 1.054 190 V CA -0.718 61.524 62.300 -0.098 0.000 0.882 190 V CB 1.562 33.309 31.823 -0.126 0.000 1.002 190 V HN 0.638 nan 8.190 nan 0.000 0.424 191 Q N 2.436 122.310 119.800 0.123 0.000 2.303 191 Q HA 0.771 5.111 4.340 0.000 0.000 0.257 191 Q C -0.454 175.605 176.000 0.097 0.000 0.941 191 Q CA -0.284 55.654 55.803 0.225 0.000 0.931 191 Q CB 1.743 30.692 28.738 0.351 0.000 1.215 191 Q HN 0.986 nan 8.270 nan 0.000 0.437 192 A N 2.482 125.356 122.820 0.090 0.000 2.469 192 A HA 0.596 4.916 4.320 0.000 0.000 0.299 192 A C -0.847 176.770 177.584 0.055 0.000 1.098 192 A CA -0.647 51.424 52.037 0.057 0.000 0.737 192 A CB 1.995 21.023 19.000 0.048 0.000 1.312 192 A HN 0.622 nan 8.150 nan 0.000 0.414 193 S N -0.237 115.487 115.700 0.040 0.000 2.565 193 S HA 0.168 4.638 4.470 0.000 0.000 0.276 193 S C 1.289 175.908 174.600 0.032 0.000 1.326 193 S CA -0.243 57.977 58.200 0.032 0.000 1.045 193 S CB 0.470 63.683 63.200 0.022 0.000 0.918 193 S HN 0.749 nan 8.310 nan 0.000 0.505 194 R N 2.206 122.724 120.500 0.030 0.000 2.148 194 R HA -0.108 4.232 4.340 0.000 0.000 0.227 194 R C 1.735 178.048 176.300 0.021 0.000 1.103 194 R CA 1.568 57.686 56.100 0.030 0.000 0.983 194 R CB -0.196 30.122 30.300 0.029 0.000 0.874 194 R HN 0.676 nan 8.270 nan 0.000 0.451 195 Q N -0.108 119.701 119.800 0.015 0.000 1.993 195 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 195 Q C 2.127 178.133 176.000 0.011 0.000 0.984 195 Q CA 2.017 57.826 55.803 0.010 0.000 0.837 195 Q CB -0.390 28.352 28.738 0.005 0.000 0.902 195 Q HN 0.139 nan 8.270 nan 0.000 0.423 196 V N 0.317 120.238 119.914 0.013 0.000 2.324 196 V HA -0.314 3.806 4.120 0.000 0.000 0.250 196 V C 2.114 178.218 176.094 0.016 0.000 1.060 196 V CA 1.744 64.052 62.300 0.012 0.000 1.042 196 V CB -0.666 31.166 31.823 0.015 0.000 0.650 196 V HN 0.403 nan 8.190 nan 0.000 0.450 197 M N -0.484 119.129 119.600 0.023 0.000 2.229 197 M HA -0.103 4.377 4.480 0.000 0.000 0.264 197 M C 1.883 178.196 176.300 0.023 0.000 1.063 197 M CA 1.488 56.805 55.300 0.028 0.000 1.114 197 M CB -1.138 31.483 32.600 0.035 0.000 1.387 197 M HN 0.402 nan 8.290 nan 0.000 0.420 198 D N 0.236 120.647 120.400 0.019 0.000 2.183 198 D HA -0.077 4.563 4.640 0.000 0.000 0.205 198 D C 1.370 177.676 176.300 0.010 0.000 0.962 198 D CA 0.853 54.862 54.000 0.016 0.000 0.849 198 D CB 0.049 40.858 40.800 0.015 0.000 0.978 198 D HN 0.306 nan 8.370 nan 0.000 0.488 199 D N 0.554 120.958 120.400 0.007 0.000 2.224 199 D HA 0.005 4.645 4.640 0.000 0.000 0.205 199 D C 0.575 176.874 176.300 -0.001 0.000 0.965 199 D CA 0.466 54.467 54.000 0.002 0.000 0.852 199 D CB 0.399 41.199 40.800 -0.000 0.000 0.947 199 D HN 0.018 nan 8.370 nan 0.000 0.494 200 A N 1.066 123.886 122.820 0.001 0.000 2.664 200 A HA 0.447 4.767 4.320 0.000 0.000 0.338 200 A C -1.874 175.713 177.584 0.004 0.000 1.280 200 A CA -1.205 50.829 52.037 -0.005 0.000 0.809 200 A CB 1.307 20.300 19.000 -0.012 0.000 1.114 200 A HN -0.175 nan 8.150 nan 0.000 0.479 201 P HA -0.252 nan 4.420 nan 0.000 0.214 201 P C 2.126 179.438 177.300 0.020 0.000 1.163 201 P CA 1.810 64.917 63.100 0.013 0.000 0.889 201 P CB -0.142 31.563 31.700 0.008 0.000 0.790 202 M N -1.430 118.178 119.600 0.012 0.000 2.267 202 M HA -0.137 4.343 4.480 0.000 0.000 0.263 202 M C 1.869 178.202 176.300 0.055 0.000 1.063 202 M CA 1.964 57.277 55.300 0.023 0.000 1.090 202 M CB -1.727 30.870 32.600 -0.005 0.000 1.392 202 M HN -0.099 nan 8.290 nan 0.000 0.422 203 L N 1.773 123.020 121.223 0.041 0.000 2.043 203 L HA -0.247 4.093 4.340 0.000 0.000 0.212 203 L C 2.663 179.612 176.870 0.131 0.000 1.075 203 L CA 2.507 57.399 54.840 0.087 0.000 0.752 203 L CB -1.198 40.891 42.059 0.050 0.000 0.891 203 L HN 0.540 nan 8.230 nan 0.000 0.432 204 Q N 0.032 119.882 119.800 0.083 0.000 1.967 204 Q HA -0.265 4.075 4.340 0.000 0.000 0.210 204 Q C 2.328 178.375 176.000 0.078 0.000 1.005 204 Q CA 3.188 59.033 55.803 0.070 0.000 0.862 204 Q CB -0.848 27.920 28.738 0.050 0.000 0.939 204 Q HN 0.721 nan 8.270 nan 0.000 0.417 205 S N -1.105 114.642 115.700 0.079 0.000 2.469 205 S HA -0.168 4.302 4.470 0.000 0.000 0.238 205 S C 1.856 176.515 174.600 0.098 0.000 0.998 205 S CA 0.977 59.220 58.200 0.072 0.000 0.957 205 S CB -0.719 62.519 63.200 0.063 0.000 0.764 205 S HN 0.558 nan 8.310 nan 0.000 0.514 206 Y N 2.413 122.718 120.300 0.007 0.000 2.130 206 Y HA 0.114 4.664 4.550 0.000 0.000 0.287 206 Y C 1.957 177.864 175.900 0.012 0.000 1.124 206 Y CA 1.031 59.135 58.100 0.006 0.000 1.118 206 Y CB -0.540 37.922 38.460 0.002 0.000 0.994 206 Y HN 0.196 nan 8.280 nan 0.000 0.497 207 I N 0.607 121.188 120.570 0.018 0.000 2.248 207 I HA -0.412 3.758 4.170 0.000 0.000 0.248 207 I C 1.796 177.854 176.117 -0.098 0.000 1.107 207 I CA 1.665 62.925 61.300 -0.067 0.000 1.373 207 I CB -0.628 37.385 38.000 0.021 0.000 1.055 207 I HN 0.314 nan 8.210 nan 0.000 0.418 208 N N 1.283 119.955 118.700 -0.046 0.000 2.025 208 N HA -0.174 4.566 4.740 0.000 0.000 0.194 208 N C 1.454 176.936 175.510 -0.047 0.000 1.044 208 N CA 1.404 54.438 53.050 -0.027 0.000 0.851 208 N CB -0.606 37.881 38.487 0.001 0.000 1.036 208 N HN 0.290 nan 8.380 nan 0.000 0.422 209 N N 0.566 119.218 118.700 -0.080 0.000 2.585 209 N HA -0.067 4.673 4.740 0.000 0.000 0.188 209 N C 1.119 176.559 175.510 -0.117 0.000 1.102 209 N CA 0.464 53.463 53.050 -0.086 0.000 0.920 209 N CB 0.138 38.571 38.487 -0.090 0.000 0.963 209 N HN 0.234 nan 8.380 nan 0.000 0.447 210 R N 0.182 120.574 120.500 -0.180 0.000 2.123 210 R HA 0.242 4.582 4.340 0.000 0.000 0.209 210 R C 2.253 178.569 176.300 0.027 0.000 1.078 210 R CA 0.096 56.118 56.100 -0.131 0.000 1.028 210 R CB -0.683 29.432 30.300 -0.309 0.000 0.939 210 R HN 0.212 nan 8.270 nan 0.000 0.463 211 L N 0.556 121.782 121.223 0.005 0.000 2.141 211 L HA -0.096 4.244 4.340 0.000 0.000 0.209 211 L C 2.405 179.386 176.870 0.185 0.000 1.094 211 L CA 0.883 55.788 54.840 0.108 0.000 0.763 211 L CB -0.380 41.669 42.059 -0.016 0.000 0.908 211 L HN 0.075 nan 8.230 nan 0.000 0.437 212 M N -1.025 118.636 119.600 0.102 0.000 2.117 212 M HA -0.246 4.234 4.480 0.000 0.000 0.262 212 M C 2.392 178.748 176.300 0.094 0.000 1.065 212 M CA 1.885 57.237 55.300 0.086 0.000 1.114 212 M CB -1.099 31.537 32.600 0.061 0.000 1.361 212 M HN 0.220 nan 8.290 nan 0.000 0.408 213 Y N 1.003 121.294 120.300 -0.015 0.000 2.133 213 Y HA -0.038 4.512 4.550 0.000 0.000 0.287 213 Y C 2.348 178.236 175.900 -0.020 0.000 1.134 213 Y CA 1.807 59.891 58.100 -0.026 0.000 1.133 213 Y CB -1.074 37.360 38.460 -0.043 0.000 0.987 213 Y HN 0.229 nan 8.280 nan 0.000 0.502 214 G N 0.737 109.441 108.800 -0.161 0.000 2.469 214 G HA2 -0.306 3.654 3.960 0.000 0.000 0.220 214 G HA3 -0.306 3.654 3.960 0.000 0.000 0.220 214 G C 1.611 176.344 174.900 -0.278 0.000 1.136 214 G CA 1.248 46.205 45.100 -0.239 0.000 0.759 214 G HN 0.470 nan 8.290 nan 0.000 0.562 215 L N 1.228 122.331 121.223 -0.200 0.000 2.007 215 L HA 0.283 4.623 4.340 0.000 0.000 0.205 215 L C 3.053 179.808 176.870 -0.193 0.000 1.073 215 L CA 2.220 56.908 54.840 -0.253 0.000 0.744 215 L CB -0.930 41.058 42.059 -0.119 0.000 0.898 215 L HN 0.197 nan 8.230 nan 0.000 0.435 216 A N -0.729 122.010 122.820 -0.136 0.000 2.131 216 A HA -0.205 4.115 4.320 0.000 0.000 0.220 216 A C 2.320 179.807 177.584 -0.161 0.000 1.158 216 A CA 1.957 53.929 52.037 -0.108 0.000 0.665 216 A CB -1.002 17.975 19.000 -0.039 0.000 0.795 216 A HN 0.596 nan 8.150 nan 0.000 0.460 217 L N -0.971 120.082 121.223 -0.285 0.000 2.023 217 L HA -0.084 4.256 4.340 0.000 0.000 0.205 217 L C 2.410 179.161 176.870 -0.198 0.000 1.073 217 L CA 2.163 56.817 54.840 -0.310 0.000 0.745 217 L CB -0.202 41.541 42.059 -0.528 0.000 0.900 217 L HN 0.322 nan 8.230 nan 0.000 0.435 218 K N 0.362 120.643 120.400 -0.199 0.000 2.283 218 K HA -0.238 4.082 4.320 0.000 0.000 0.202 218 K C 1.892 178.427 176.600 -0.109 0.000 1.048 218 K CA 1.601 57.801 56.287 -0.146 0.000 0.948 218 K CB -0.156 32.246 32.500 -0.163 0.000 0.742 218 K HN 0.487 nan 8.250 nan 0.000 0.458 219 E N 0.583 120.717 120.200 -0.111 0.000 2.031 219 E HA -0.268 4.082 4.350 0.000 0.000 0.193 219 E C 1.877 178.439 176.600 -0.062 0.000 0.994 219 E CA 1.515 57.869 56.400 -0.076 0.000 0.800 219 E CB -0.156 29.501 29.700 -0.071 0.000 0.752 219 E HN 0.522 nan 8.360 nan 0.000 0.447 220 E N -0.578 119.579 120.200 -0.072 0.000 2.077 220 E HA -0.150 4.200 4.350 0.000 0.000 0.193 220 E C 2.010 178.580 176.600 -0.051 0.000 0.989 220 E CA 1.098 57.462 56.400 -0.060 0.000 0.800 220 E CB -0.347 29.314 29.700 -0.064 0.000 0.746 220 E HN 0.400 nan 8.360 nan 0.000 0.452 221 G N 0.331 109.095 108.800 -0.061 0.000 2.462 221 G HA2 -0.255 3.705 3.960 0.000 0.000 0.220 221 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 221 G C 1.509 176.390 174.900 -0.031 0.000 1.121 221 G CA 0.441 45.511 45.100 -0.048 0.000 0.758 221 G HN 0.182 nan 8.290 nan 0.000 0.559 222 Q N -0.032 119.750 119.800 -0.030 0.000 2.036 222 Q HA 0.158 4.498 4.340 0.000 0.000 0.195 222 Q C 2.873 178.879 176.000 0.009 0.000 0.971 222 Q CA 0.395 56.191 55.803 -0.011 0.000 0.826 222 Q CB -0.614 28.116 28.738 -0.014 0.000 0.896 222 Q HN 0.487 nan 8.270 nan 0.000 0.449 223 L N 0.643 121.869 121.223 0.005 0.000 2.089 223 L HA -0.228 4.112 4.340 0.000 0.000 0.213 223 L C 2.371 179.269 176.870 0.047 0.000 1.079 223 L CA 0.948 55.805 54.840 0.027 0.000 0.758 223 L CB -0.544 41.514 42.059 -0.002 0.000 0.891 223 L HN 0.214 nan 8.230 nan 0.000 0.433 224 L N -0.402 120.833 121.223 0.019 0.000 2.121 224 L HA 0.044 4.384 4.340 0.000 0.000 0.200 224 L C 0.818 177.702 176.870 0.022 0.000 1.077 224 L CA 1.591 56.444 54.840 0.022 0.000 0.766 224 L CB -0.338 41.720 42.059 -0.001 0.000 0.931 224 L HN 0.375 nan 8.230 nan 0.000 0.452 225 N N 0.830 119.536 118.700 0.011 0.000 2.806 225 N HA 0.177 4.917 4.740 0.000 0.000 0.315 225 N C 0.080 175.596 175.510 0.009 0.000 1.738 225 N CA -0.003 53.052 53.050 0.008 0.000 0.993 225 N CB 0.840 39.329 38.487 0.003 0.000 1.324 225 N HN 0.150 nan 8.380 nan 0.000 0.493 226 G N 0.097 108.908 108.800 0.020 0.000 2.360 226 G HA2 -0.001 3.959 3.960 0.000 0.000 0.279 226 G HA3 -0.001 3.959 3.960 0.000 0.000 0.279 226 G C 0.851 175.761 174.900 0.017 0.000 1.189 226 G CA -0.271 44.843 45.100 0.022 0.000 0.941 226 G HN 0.185 nan 8.290 nan 0.000 0.445 227 D N 2.579 122.986 120.400 0.011 0.000 2.158 227 D HA -0.145 4.495 4.640 0.000 0.000 0.197 227 D C 2.259 178.567 176.300 0.012 0.000 0.995 227 D CA 1.983 55.989 54.000 0.009 0.000 0.846 227 D CB 0.088 40.892 40.800 0.007 0.000 0.941 227 D HN 0.808 nan 8.370 nan 0.000 0.456 228 G N -0.192 108.619 108.800 0.019 0.000 2.184 228 G HA2 -0.274 3.686 3.960 0.000 0.000 0.264 228 G HA3 -0.274 3.686 3.960 0.000 0.000 0.264 228 G C 0.472 175.382 174.900 0.017 0.000 0.975 228 G CA 0.719 45.832 45.100 0.023 0.000 0.642 228 G HN 0.319 nan 8.290 nan 0.000 0.536 229 T N 1.564 116.125 114.554 0.013 0.000 2.978 229 T HA 0.473 4.823 4.350 0.000 0.000 0.278 229 T C 1.829 176.536 174.700 0.011 0.000 0.945 229 T CA 1.197 63.303 62.100 0.010 0.000 1.070 229 T CB 0.336 69.209 68.868 0.008 0.000 0.948 229 T HN 1.846 nan 8.240 nan 0.000 0.617 230 G N 4.596 113.403 108.800 0.011 0.000 4.230 230 G HA2 -0.382 3.578 3.960 0.000 0.000 0.340 230 G HA3 -0.382 3.578 3.960 0.000 0.000 0.340 230 G C 0.997 175.905 174.900 0.012 0.000 1.315 230 G CA 0.653 45.760 45.100 0.010 0.000 1.033 230 G HN 0.615 nan 8.290 nan 0.000 0.741 231 D N 1.867 122.274 120.400 0.012 0.000 2.183 231 D HA 0.015 4.655 4.640 0.000 0.000 0.205 231 D C 1.080 177.388 176.300 0.013 0.000 0.962 231 D CA 0.367 54.375 54.000 0.013 0.000 0.849 231 D CB -0.254 40.554 40.800 0.012 0.000 0.978 231 D HN 0.442 nan 8.370 nan 0.000 0.488 232 N N 1.466 120.173 118.700 0.012 0.000 2.441 232 N HA 0.057 4.797 4.740 0.000 0.000 0.251 232 N C 0.398 175.921 175.510 0.022 0.000 1.242 232 N CA 0.119 53.177 53.050 0.013 0.000 0.898 232 N CB 1.336 39.829 38.487 0.011 0.000 1.100 232 N HN 0.087 nan 8.380 nan 0.000 0.443 233 L N 0.774 122.013 121.223 0.027 0.000 2.453 233 L HA 0.122 4.462 4.340 0.000 0.000 0.261 233 L C 1.214 178.122 176.870 0.062 0.000 1.179 233 L CA -0.179 54.688 54.840 0.045 0.000 0.813 233 L CB 0.371 42.455 42.059 0.043 0.000 1.110 233 L HN 0.462 nan 8.230 nan 0.000 0.466 234 E N 1.223 121.482 120.200 0.097 0.000 1.865 234 E HA 0.171 4.521 4.350 0.000 0.000 0.269 234 E C 0.208 176.909 176.600 0.168 0.000 1.177 234 E CA -0.444 56.020 56.400 0.106 0.000 0.932 234 E CB 0.498 30.271 29.700 0.122 0.000 1.066 234 E HN 0.688 nan 8.360 nan 0.000 0.405 235 G N 2.939 111.795 108.800 0.094 0.000 2.664 235 G HA2 -0.063 3.897 3.960 0.000 0.000 0.242 235 G HA3 -0.063 3.897 3.960 0.000 0.000 0.242 235 G C 1.003 175.925 174.900 0.037 0.000 1.225 235 G CA -0.500 44.660 45.100 0.100 0.000 0.849 235 G HN 0.656 nan 8.290 nan 0.000 0.581 236 L N 0.524 121.798 121.223 0.084 0.000 2.081 236 L HA -0.186 4.154 4.340 0.000 0.000 0.212 236 L C 2.549 179.385 176.870 -0.058 0.000 1.080 236 L CA 1.195 56.052 54.840 0.029 0.000 0.754 236 L CB -0.265 41.894 42.059 0.165 0.000 0.893 236 L HN 0.459 nan 8.230 nan 0.000 0.433 237 N N -0.194 118.491 118.700 -0.025 0.000 2.250 237 N HA -0.146 4.594 4.740 0.000 0.000 0.181 237 N C 1.797 177.272 175.510 -0.058 0.000 1.017 237 N CA 0.826 53.853 53.050 -0.038 0.000 0.866 237 N CB -0.133 38.346 38.487 -0.014 0.000 0.985 237 N HN 0.118 nan 8.380 nan 0.000 0.429 238 K N 0.903 121.268 120.400 -0.059 0.000 2.211 238 K HA 0.068 4.388 4.320 0.000 0.000 0.203 238 K C 1.550 178.095 176.600 -0.092 0.000 1.050 238 K CA 0.612 56.865 56.287 -0.056 0.000 0.945 238 K CB -0.118 32.362 32.500 -0.034 0.000 0.732 238 K HN -0.060 nan 8.250 nan 0.000 0.451 239 V N 0.819 120.630 119.914 -0.172 0.000 2.331 239 V HA 0.154 4.274 4.120 0.000 0.000 0.242 239 V C 0.954 176.949 176.094 -0.166 0.000 1.034 239 V CA 0.651 62.813 62.300 -0.230 0.000 1.027 239 V CB -0.876 30.618 31.823 -0.549 0.000 0.667 239 V HN 0.392 nan 8.190 nan 0.000 0.457 240 A N 1.033 123.754 122.820 -0.164 0.000 2.622 240 A HA 0.025 4.345 4.320 0.000 0.000 0.235 240 A C 0.655 178.188 177.584 -0.086 0.000 1.013 240 A CA 0.765 52.731 52.037 -0.119 0.000 0.765 240 A CB -0.485 18.454 19.000 -0.102 0.000 0.921 240 A HN 0.475 nan 8.150 nan 0.000 0.506 241 T N 2.727 117.237 114.554 -0.074 0.000 2.814 241 T HA 0.460 4.810 4.350 0.000 0.000 0.297 241 T C 0.826 175.502 174.700 -0.041 0.000 0.956 241 T CA 0.408 62.477 62.100 -0.052 0.000 1.123 241 T CB 0.756 69.596 68.868 -0.046 0.000 0.902 241 T HN 1.224 nan 8.240 nan 0.000 0.528 242 A N 3.401 126.205 122.820 -0.027 0.000 2.520 242 A HA 0.224 4.544 4.320 0.000 0.000 0.235 242 A C -0.012 177.592 177.584 0.034 0.000 1.065 242 A CA -0.321 51.717 52.037 0.001 0.000 0.764 242 A CB -0.267 18.737 19.000 0.006 0.000 1.002 242 A HN 0.821 nan 8.150 nan 0.000 0.502 243 Y N 1.172 121.438 120.300 -0.057 0.000 2.497 243 Y HA 0.215 4.765 4.550 0.000 0.000 0.334 243 Y C 0.281 176.184 175.900 0.006 0.000 1.199 243 Y CA 0.044 58.136 58.100 -0.013 0.000 1.425 243 Y CB 0.504 38.992 38.460 0.046 0.000 1.291 243 Y HN 0.697 nan 8.280 nan 0.000 0.562 244 D N 3.965 123.953 120.400 -0.686 0.000 2.393 244 D HA 0.122 4.762 4.640 0.000 0.000 0.232 244 D C 0.762 176.622 176.300 -0.734 0.000 1.192 244 D CA 0.162 53.837 54.000 -0.542 0.000 0.882 244 D CB 0.871 41.454 40.800 -0.360 0.000 1.038 244 D HN 0.761 nan 8.370 nan 0.000 0.499 245 T N 0.901 115.239 114.554 -0.361 0.000 2.822 245 T HA -0.216 4.134 4.350 0.000 0.000 0.270 245 T C 1.973 176.578 174.700 -0.159 0.000 1.064 245 T CA 1.558 63.562 62.100 -0.159 0.000 1.131 245 T CB -0.167 68.692 68.868 -0.015 0.000 0.858 245 T HN 0.522 nan 8.240 nan 0.000 0.483 246 S N 1.573 117.164 115.700 -0.182 0.000 2.442 246 S HA 0.008 4.478 4.470 0.000 0.000 0.236 246 S C 1.930 176.429 174.600 -0.167 0.000 1.007 246 S CA 0.624 58.742 58.200 -0.137 0.000 0.965 246 S CB -0.748 62.384 63.200 -0.113 0.000 0.773 246 S HN 0.500 nan 8.310 nan 0.000 0.504 247 L N 1.015 122.081 121.223 -0.261 0.000 2.217 247 L HA 0.067 4.407 4.340 0.000 0.000 0.211 247 L C 0.439 177.059 176.870 -0.416 0.000 1.107 247 L CA 0.204 54.844 54.840 -0.333 0.000 0.783 247 L CB -0.717 41.120 42.059 -0.369 0.000 0.919 247 L HN 0.280 nan 8.230 nan 0.000 0.442 248 N N 1.760 120.338 118.700 -0.204 0.000 2.434 248 N HA 0.158 4.898 4.740 0.000 0.000 0.268 248 N C 0.055 175.531 175.510 -0.056 0.000 1.256 248 N CA 0.259 53.266 53.050 -0.071 0.000 0.914 248 N CB 0.992 39.512 38.487 0.054 0.000 1.088 248 N HN 0.119 nan 8.380 nan 0.000 0.478 249 A N 2.184 124.998 122.820 -0.010 0.000 2.247 249 A HA 0.512 4.832 4.320 0.000 0.000 0.313 249 A C 0.259 177.865 177.584 0.037 0.000 1.109 249 A CA -0.547 51.498 52.037 0.014 0.000 0.890 249 A CB 0.390 19.416 19.000 0.043 0.000 1.239 249 A HN 0.490 nan 8.150 nan 0.000 0.506 250 T N 0.900 115.470 114.554 0.027 0.000 2.779 250 T HA 0.464 4.814 4.350 0.000 0.000 0.296 250 T C 0.952 175.673 174.700 0.035 0.000 0.938 250 T CA 1.195 63.311 62.100 0.027 0.000 1.119 250 T CB 0.293 69.171 68.868 0.017 0.000 0.891 250 T HN 2.030 nan 8.240 nan 0.000 0.526 251 G N 3.444 112.266 108.800 0.036 0.000 2.248 251 G HA2 -0.169 3.791 3.960 0.000 0.000 0.263 251 G HA3 -0.169 3.791 3.960 0.000 0.000 0.263 251 G C -0.421 174.508 174.900 0.048 0.000 1.082 251 G CA -0.658 44.464 45.100 0.036 0.000 0.863 251 G HN 0.702 nan 8.290 nan 0.000 0.495 252 D N 0.591 121.028 120.400 0.062 0.000 2.175 252 D HA 0.569 5.209 4.640 0.000 0.000 0.248 252 D C 1.274 177.607 176.300 0.055 0.000 1.047 252 D CA 0.661 54.707 54.000 0.077 0.000 0.883 252 D CB 1.435 42.314 40.800 0.132 0.000 1.180 252 D HN 0.430 nan 8.370 nan 0.000 0.438 253 T N -1.117 113.471 114.554 0.056 0.000 2.847 253 T HA 0.272 4.622 4.350 0.000 0.000 0.279 253 T C 1.282 176.009 174.700 0.044 0.000 0.984 253 T CA -0.626 61.509 62.100 0.059 0.000 0.988 253 T CB 1.241 70.157 68.868 0.079 0.000 1.040 253 T HN 0.245 nan 8.240 nan 0.000 0.528 254 R N 0.291 120.830 120.500 0.065 0.000 2.193 254 R HA -0.025 4.315 4.340 0.000 0.000 0.229 254 R C 2.527 178.860 176.300 0.055 0.000 1.110 254 R CA 1.057 57.181 56.100 0.040 0.000 0.988 254 R CB -0.693 29.769 30.300 0.271 0.000 0.871 254 R HN 0.810 nan 8.270 nan 0.000 0.458 255 A N 1.123 124.038 122.820 0.160 0.000 1.929 255 A HA -0.135 4.185 4.320 0.000 0.000 0.216 255 A C 1.583 179.323 177.584 0.260 0.000 1.176 255 A CA 1.203 53.416 52.037 0.294 0.000 0.628 255 A CB -0.126 19.092 19.000 0.363 0.000 0.816 255 A HN 0.163 nan 8.150 nan 0.000 0.444 256 D N 0.265 120.722 120.400 0.096 0.000 2.117 256 D HA -0.137 4.503 4.640 0.000 0.000 0.197 256 D C 1.923 178.030 176.300 -0.323 0.000 0.987 256 D CA 1.405 55.327 54.000 -0.131 0.000 0.829 256 D CB -0.253 40.489 40.800 -0.096 0.000 0.961 256 D HN 0.512 nan 8.370 nan 0.000 0.460 257 I N 0.804 121.289 120.570 -0.141 0.000 2.151 257 I HA -0.303 3.867 4.170 0.000 0.000 0.243 257 I C 2.330 178.330 176.117 -0.194 0.000 1.080 257 I CA 0.873 62.081 61.300 -0.153 0.000 1.339 257 I CB -0.259 37.409 38.000 -0.553 0.000 1.039 257 I HN -0.047 nan 8.210 nan 0.000 0.409 258 I N 1.178 121.632 120.570 -0.193 0.000 2.163 258 I HA -0.268 3.902 4.170 0.000 0.000 0.243 258 I C 2.736 178.848 176.117 -0.007 0.000 1.085 258 I CA 1.763 63.062 61.300 -0.002 0.000 1.347 258 I CB -0.886 37.226 38.000 0.187 0.000 1.044 258 I HN 0.162 nan 8.210 nan 0.000 0.408 259 A N -0.297 122.379 122.820 -0.241 0.000 1.917 259 A HA -0.268 4.052 4.320 0.000 0.000 0.219 259 A C 2.259 179.673 177.584 -0.284 0.000 1.182 259 A CA 1.916 53.547 52.037 -0.676 0.000 0.633 259 A CB -0.932 17.326 19.000 -1.235 0.000 0.819 259 A HN 0.485 nan 8.150 nan 0.000 0.448 260 H N -0.358 118.692 119.070 -0.033 0.000 2.293 260 H HA -0.023 4.533 4.556 0.000 0.000 0.300 260 H C 2.648 178.147 175.328 0.286 0.000 1.082 260 H CA 1.420 57.566 56.048 0.162 0.000 1.308 260 H CB -0.919 29.008 29.762 0.276 0.000 1.375 260 H HN 0.510 nan 8.280 nan 0.000 0.495 261 A N 1.405 124.493 122.820 0.447 0.000 1.892 261 A HA -0.175 4.145 4.320 0.000 0.000 0.218 261 A C 2.718 180.442 177.584 0.233 0.000 1.188 261 A CA 1.788 54.071 52.037 0.409 0.000 0.631 261 A CB -1.039 18.216 19.000 0.425 0.000 0.822 261 A HN 0.342 nan 8.150 nan 0.000 0.447 262 I N -1.809 118.867 120.570 0.177 0.000 2.194 262 I HA -0.319 3.851 4.170 0.000 0.000 0.246 262 I C 2.522 178.712 176.117 0.123 0.000 1.093 262 I CA 2.113 63.489 61.300 0.126 0.000 1.355 262 I CB -0.502 37.547 38.000 0.083 0.000 1.046 262 I HN 0.605 nan 8.210 nan 0.000 0.413 263 Y N 1.628 121.952 120.300 0.041 0.000 2.200 263 Y HA -0.284 4.266 4.550 0.000 0.000 0.290 263 Y C 2.636 178.566 175.900 0.050 0.000 1.137 263 Y CA 1.764 59.884 58.100 0.033 0.000 1.163 263 Y CB -0.680 37.795 38.460 0.025 0.000 0.988 263 Y HN 0.164 nan 8.280 nan 0.000 0.518 264 Q N -0.246 119.400 119.800 -0.257 0.000 2.308 264 Q HA -0.161 4.179 4.340 0.000 0.000 0.209 264 Q C 1.895 177.751 176.000 -0.240 0.000 0.985 264 Q CA 1.879 57.482 55.803 -0.333 0.000 0.881 264 Q CB -0.102 28.596 28.738 -0.066 0.000 0.917 264 Q HN 0.491 nan 8.270 nan 0.000 0.443 265 V N -0.240 119.599 119.914 -0.125 0.000 2.379 265 V HA -0.188 3.932 4.120 0.000 0.000 0.245 265 V C 2.112 178.175 176.094 -0.051 0.000 1.044 265 V CA 2.017 64.286 62.300 -0.051 0.000 1.036 265 V CB -0.728 31.094 31.823 -0.000 0.000 0.664 265 V HN 0.397 nan 8.190 nan 0.000 0.453 266 T N -0.516 113.979 114.554 -0.099 0.000 2.929 266 T HA -0.197 4.153 4.350 0.000 0.000 0.271 266 T C 1.583 176.193 174.700 -0.149 0.000 1.085 266 T CA 1.082 63.142 62.100 -0.066 0.000 1.125 266 T CB -0.282 68.607 68.868 0.036 0.000 0.874 266 T HN 0.517 nan 8.240 nan 0.000 0.494 267 E N 1.240 121.249 120.200 -0.318 0.000 2.533 267 E HA -0.034 4.316 4.350 0.000 0.000 0.201 267 E C 1.059 177.579 176.600 -0.133 0.000 1.097 267 E CA 0.385 56.624 56.400 -0.269 0.000 0.887 267 E CB 0.048 29.517 29.700 -0.385 0.000 0.855 267 E HN 0.554 nan 8.360 nan 0.000 0.540 268 S N -0.898 114.748 115.700 -0.091 0.000 3.031 268 S HA 0.151 4.621 4.470 0.000 0.000 0.253 268 S C -0.153 174.346 174.600 -0.167 0.000 0.996 268 S CA -0.541 57.628 58.200 -0.051 0.000 1.098 268 S CB 0.407 63.646 63.200 0.066 0.000 1.042 268 S HN 0.068 nan 8.310 nan 0.000 0.593 269 E N 0.265 120.354 120.200 -0.185 0.000 2.228 269 E HA -0.153 4.197 4.350 0.000 0.000 0.213 269 E C -1.177 175.135 176.600 -0.480 0.000 1.282 269 E CA 0.928 57.155 56.400 -0.288 0.000 0.707 269 E CB -2.037 27.463 29.700 -0.333 0.000 1.150 269 E HN 0.784 nan 8.360 nan 0.000 0.362 270 F N -0.728 119.210 119.950 -0.021 0.000 2.574 270 F HA 0.327 4.854 4.527 0.000 0.000 0.313 270 F C 0.388 176.181 175.800 -0.012 0.000 1.130 270 F CA -1.076 56.913 58.000 -0.018 0.000 0.936 270 F CB 1.879 40.859 39.000 -0.032 0.000 1.219 270 F HN -0.245 nan 8.300 nan 0.000 0.445 271 S N 2.462 118.315 115.700 0.254 0.000 2.528 271 S HA 0.549 5.019 4.470 0.000 0.000 0.277 271 S C 0.121 174.785 174.600 0.107 0.000 1.297 271 S CA -0.693 57.596 58.200 0.147 0.000 1.052 271 S CB 1.187 64.464 63.200 0.128 0.000 0.917 271 S HN 0.668 nan 8.310 nan 0.000 0.492 272 A N 2.390 125.263 122.820 0.089 0.000 2.407 272 A HA 0.439 4.759 4.320 0.000 0.000 0.248 272 A C 1.301 178.946 177.584 0.103 0.000 1.082 272 A CA -0.345 51.732 52.037 0.067 0.000 0.785 272 A CB 0.438 19.491 19.000 0.089 0.000 1.020 272 A HN 0.760 nan 8.150 nan 0.000 0.489 273 S N 0.893 116.675 115.700 0.137 0.000 2.444 273 S HA 0.443 4.913 4.470 0.000 0.000 0.223 273 S C 0.861 175.592 174.600 0.218 0.000 1.054 273 S CA 1.095 59.414 58.200 0.198 0.000 0.947 273 S CB -0.139 63.233 63.200 0.287 0.000 0.850 273 S HN 1.590 nan 8.310 nan 0.000 0.527 274 G N -0.013 108.984 108.800 0.328 0.000 2.663 274 G HA2 0.606 4.566 3.960 0.000 0.000 0.299 274 G HA3 0.606 4.566 3.960 0.000 0.000 0.299 274 G C -1.883 173.181 174.900 0.273 0.000 1.372 274 G CA -0.793 44.436 45.100 0.215 0.000 0.781 274 G HN 0.310 nan 8.290 nan 0.000 0.491 275 I N 0.254 120.905 120.570 0.135 0.000 2.466 275 I HA 0.477 4.647 4.170 0.000 0.000 0.289 275 I C -0.690 175.455 176.117 0.047 0.000 1.026 275 I CA -1.088 60.305 61.300 0.154 0.000 1.078 275 I CB 2.259 40.348 38.000 0.149 0.000 1.249 275 I HN 0.111 nan 8.210 nan 0.000 0.429 276 V N 7.236 127.210 119.914 0.099 0.000 2.384 276 V HA 0.574 4.694 4.120 0.000 0.000 0.287 276 V C -0.338 175.817 176.094 0.102 0.000 1.020 276 V CA -0.393 61.922 62.300 0.025 0.000 0.850 276 V CB 1.493 33.303 31.823 -0.022 0.000 0.987 276 V HN 0.441 nan 8.190 nan 0.000 0.436 277 L N 3.100 124.354 121.223 0.051 0.000 2.409 277 L HA 0.557 4.897 4.340 0.000 0.000 0.255 277 L C -0.064 176.833 176.870 0.045 0.000 1.027 277 L CA -0.653 54.241 54.840 0.089 0.000 0.834 277 L CB 1.454 43.589 42.059 0.126 0.000 1.426 277 L HN 0.475 nan 8.230 nan 0.000 0.411 278 N N 1.373 120.090 118.700 0.029 0.000 2.497 278 N HA 0.126 4.866 4.740 0.000 0.000 0.268 278 N C -1.942 173.608 175.510 0.067 0.000 1.171 278 N CA -1.145 51.918 53.050 0.021 0.000 0.948 278 N CB 1.682 40.162 38.487 -0.012 0.000 1.069 278 N HN 0.338 nan 8.380 nan 0.000 0.460 279 P HA -0.224 nan 4.420 nan 0.000 0.218 279 P C 1.280 178.667 177.300 0.145 0.000 1.154 279 P CA 1.569 64.754 63.100 0.140 0.000 0.872 279 P CB 0.132 31.872 31.700 0.068 0.000 0.790 280 R N -0.252 120.286 120.500 0.063 0.000 2.073 280 R HA -0.151 4.189 4.340 0.000 0.000 0.234 280 R C 1.745 178.087 176.300 0.070 0.000 1.134 280 R CA 1.925 58.053 56.100 0.047 0.000 0.952 280 R CB -0.713 29.589 30.300 0.003 0.000 0.850 280 R HN 0.129 nan 8.270 nan 0.000 0.433 281 D N 0.077 120.486 120.400 0.014 0.000 2.097 281 D HA -0.266 4.374 4.640 0.000 0.000 0.195 281 D C 1.627 177.963 176.300 0.061 0.000 0.989 281 D CA 1.290 55.252 54.000 -0.064 0.000 0.827 281 D CB -0.675 39.961 40.800 -0.273 0.000 0.966 281 D HN 0.488 nan 8.370 nan 0.000 0.456 282 W N 1.540 122.813 121.300 -0.045 0.000 2.331 282 W HA -0.290 4.370 4.660 0.000 0.000 0.291 282 W C 2.158 178.678 176.519 0.001 0.000 1.214 282 W CA 1.450 58.783 57.345 -0.020 0.000 1.228 282 W CB -0.248 29.214 29.460 0.004 0.000 1.135 282 W HN 0.129 nan 8.180 nan 0.000 0.537 283 H N 1.049 119.999 119.070 -0.200 0.000 2.253 283 H HA -0.169 4.387 4.556 0.000 0.000 0.299 283 H C 2.131 177.293 175.328 -0.277 0.000 1.064 283 H CA 2.726 58.603 56.048 -0.284 0.000 1.264 283 H CB -0.816 28.894 29.762 -0.086 0.000 1.371 283 H HN -0.052 nan 8.280 nan 0.000 0.493 284 N N 0.303 118.920 118.700 -0.139 0.000 2.258 284 N HA -0.158 4.582 4.740 0.000 0.000 0.187 284 N C 2.080 177.471 175.510 -0.199 0.000 1.012 284 N CA 1.478 54.432 53.050 -0.159 0.000 0.870 284 N CB -0.114 38.352 38.487 -0.035 0.000 0.977 284 N HN 0.483 nan 8.380 nan 0.000 0.434 285 I N 0.855 121.290 120.570 -0.225 0.000 2.193 285 I HA -0.154 4.016 4.170 0.000 0.000 0.240 285 I C 2.277 178.093 176.117 -0.502 0.000 1.084 285 I CA 0.712 61.888 61.300 -0.207 0.000 1.365 285 I CB -0.318 37.654 38.000 -0.046 0.000 1.064 285 I HN 0.023 nan 8.210 nan 0.000 0.410 286 A N 0.697 122.937 122.820 -0.967 0.000 2.070 286 A HA -0.079 4.241 4.320 0.000 0.000 0.220 286 A C 1.872 179.091 177.584 -0.609 0.000 1.159 286 A CA 1.111 52.385 52.037 -1.271 0.000 0.656 286 A CB -0.677 17.469 19.000 -1.423 0.000 0.800 286 A HN 0.451 nan 8.150 nan 0.000 0.453 287 L N 0.338 121.293 121.223 -0.446 0.000 2.851 287 L HA 0.274 4.614 4.340 0.000 0.000 0.237 287 L C -0.296 176.524 176.870 -0.084 0.000 1.257 287 L CA -0.428 54.306 54.840 -0.178 0.000 1.061 287 L CB -0.370 41.528 42.059 -0.268 0.000 1.372 287 L HN 0.260 nan 8.230 nan 0.000 0.493 288 L N 0.732 121.933 121.223 -0.037 0.000 2.418 288 L HA 0.305 4.645 4.340 0.000 0.000 0.265 288 L C 0.074 176.876 176.870 -0.113 0.000 1.143 288 L CA 0.011 54.833 54.840 -0.031 0.000 0.809 288 L CB 0.950 43.054 42.059 0.075 0.000 1.124 288 L HN 0.228 nan 8.230 nan 0.000 0.456 289 K N 0.340 120.641 120.400 -0.165 0.000 2.443 289 K HA 0.412 4.732 4.320 0.000 0.000 0.251 289 K C -1.388 175.132 176.600 -0.133 0.000 0.972 289 K CA -0.994 55.152 56.287 -0.236 0.000 0.833 289 K CB 1.805 34.098 32.500 -0.345 0.000 1.317 289 K HN 0.525 nan 8.250 nan 0.000 0.441 290 D N -0.505 119.820 120.400 -0.124 0.000 2.506 290 D HA 0.092 4.732 4.640 0.000 0.000 0.272 290 D C 0.173 176.428 176.300 -0.074 0.000 1.214 290 D CA -0.647 53.305 54.000 -0.079 0.000 1.067 290 D CB 0.249 41.009 40.800 -0.067 0.000 1.117 290 D HN 0.349 nan 8.370 nan 0.000 0.578 291 N N -0.651 118.018 118.700 -0.051 0.000 2.609 291 N HA -0.061 4.679 4.740 0.000 0.000 0.190 291 N C 0.698 176.181 175.510 -0.046 0.000 1.157 291 N CA 0.547 53.571 53.050 -0.043 0.000 0.918 291 N CB 0.136 38.606 38.487 -0.029 0.000 0.978 291 N HN 0.340 nan 8.380 nan 0.000 0.448 292 E N -1.620 118.547 120.200 -0.055 0.000 2.134 292 E HA 0.231 4.581 4.350 0.000 0.000 0.194 292 E C 1.397 177.957 176.600 -0.067 0.000 0.937 292 E CA 1.020 57.389 56.400 -0.051 0.000 0.874 292 E CB 0.168 29.841 29.700 -0.044 0.000 0.853 292 E HN 0.305 nan 8.360 nan 0.000 0.471 293 G N 0.550 109.291 108.800 -0.099 0.000 3.246 293 G HA2 -0.114 3.846 3.960 0.000 0.000 0.218 293 G HA3 -0.114 3.846 3.960 0.000 0.000 0.218 293 G C 0.287 175.066 174.900 -0.201 0.000 0.978 293 G CA -0.598 44.416 45.100 -0.143 0.000 0.825 293 G HN -0.100 nan 8.290 nan 0.000 0.546 294 R N 0.282 120.707 120.500 -0.126 0.000 2.698 294 R HA 0.241 4.581 4.340 0.000 0.000 0.266 294 R C -0.502 175.705 176.300 -0.156 0.000 1.026 294 R CA -0.089 55.963 56.100 -0.080 0.000 1.102 294 R CB -0.097 30.182 30.300 -0.035 0.000 0.978 294 R HN 0.307 nan 8.270 nan 0.000 0.436 295 Y N 2.465 122.730 120.300 -0.058 0.000 2.359 295 Y HA 0.001 4.551 4.550 0.000 0.000 0.334 295 Y C 1.861 177.727 175.900 -0.058 0.000 1.058 295 Y CA -0.291 57.773 58.100 -0.060 0.000 1.244 295 Y CB 0.552 38.962 38.460 -0.083 0.000 1.187 295 Y HN 0.361 nan 8.280 nan 0.000 0.510 296 I N 1.812 122.421 120.570 0.065 0.000 2.226 296 I HA -0.284 3.886 4.170 0.000 0.000 0.245 296 I C 1.521 177.518 176.117 -0.200 0.000 1.100 296 I CA 1.615 62.865 61.300 -0.083 0.000 1.374 296 I CB -0.983 36.945 38.000 -0.120 0.000 1.057 296 I HN 0.583 nan 8.210 nan 0.000 0.413 297 F N 0.657 120.570 119.950 -0.062 0.000 2.374 297 F HA 0.418 4.945 4.527 0.000 0.000 0.291 297 F C 1.315 177.067 175.800 -0.080 0.000 1.084 297 F CA 0.425 58.372 58.000 -0.087 0.000 1.413 297 F CB -0.128 38.796 39.000 -0.127 0.000 1.099 297 F HN 0.087 nan 8.300 nan 0.000 0.534 298 G N -0.462 108.393 108.800 0.092 0.000 2.617 298 G HA2 0.431 4.391 3.960 0.000 0.000 0.305 298 G HA3 0.431 4.391 3.960 0.000 0.000 0.305 298 G C -0.487 174.340 174.900 -0.122 0.000 1.436 298 G CA -0.402 44.686 45.100 -0.020 0.000 1.036 298 G HN 0.319 nan 8.290 nan 0.000 0.589 299 G N 1.546 110.304 108.800 -0.071 0.000 2.614 299 G HA2 0.432 4.392 3.960 0.000 0.000 0.239 299 G HA3 0.432 4.392 3.960 0.000 0.000 0.239 299 G C -0.608 174.128 174.900 -0.273 0.000 1.240 299 G CA -0.701 44.330 45.100 -0.116 0.000 0.842 299 G HN 0.406 nan 8.290 nan 0.000 0.584 300 P HA -0.218 nan 4.420 nan 0.000 0.219 300 P C 1.770 178.973 177.300 -0.160 0.000 1.147 300 P CA 1.164 64.085 63.100 -0.298 0.000 0.821 300 P CB 0.196 31.784 31.700 -0.186 0.000 0.771 301 Q N -0.867 118.868 119.800 -0.107 0.000 2.082 301 Q HA -0.091 4.249 4.340 0.000 0.000 0.211 301 Q C 0.892 176.868 176.000 -0.040 0.000 1.002 301 Q CA 1.852 57.622 55.803 -0.056 0.000 0.868 301 Q CB -0.706 28.009 28.738 -0.037 0.000 0.931 301 Q HN 0.287 nan 8.270 nan 0.000 0.414 302 A N -1.885 120.905 122.820 -0.051 0.000 2.594 302 A HA 0.548 4.868 4.320 0.000 0.000 0.295 302 A C -1.453 176.130 177.584 -0.002 0.000 1.071 302 A CA -0.810 51.230 52.037 0.006 0.000 0.685 302 A CB 0.547 19.566 19.000 0.031 0.000 1.285 302 A HN 0.142 nan 8.150 nan 0.000 0.405 303 F N 1.150 121.066 119.950 -0.057 0.000 2.471 303 F HA 0.413 4.940 4.527 0.000 0.000 0.353 303 F C 1.502 177.294 175.800 -0.013 0.000 1.113 303 F CA 1.296 59.260 58.000 -0.060 0.000 1.262 303 F CB 1.175 40.152 39.000 -0.038 0.000 1.146 303 F HN 0.637 nan 8.300 nan 0.000 0.578 304 T N 3.214 117.838 114.554 0.116 0.000 2.898 304 T HA 0.232 4.582 4.350 0.000 0.000 0.301 304 T C 0.051 174.948 174.700 0.329 0.000 1.049 304 T CA -0.672 61.542 62.100 0.190 0.000 1.095 304 T CB 0.214 69.180 68.868 0.163 0.000 0.976 304 T HN 0.718 nan 8.240 nan 0.000 0.539 305 S N 3.920 119.784 115.700 0.272 0.000 2.593 305 S HA 0.225 4.695 4.470 0.000 0.000 0.269 305 S C 0.397 175.206 174.600 0.348 0.000 1.334 305 S CA -0.885 57.467 58.200 0.254 0.000 1.015 305 S CB 0.326 63.624 63.200 0.164 0.000 0.912 305 S HN 0.738 nan 8.310 nan 0.000 0.541 306 N N 1.572 120.425 118.700 0.255 0.000 3.027 306 N HA 0.291 5.031 4.740 0.000 0.000 0.309 306 N C -0.825 174.677 175.510 -0.013 0.000 1.222 306 N CA 0.337 53.457 53.050 0.116 0.000 1.187 306 N CB -0.845 37.614 38.487 -0.047 0.000 1.458 306 N HN 0.580 nan 8.380 nan 0.000 0.535 307 I N 1.081 121.723 120.570 0.119 0.000 2.680 307 I HA 0.326 4.496 4.170 0.000 0.000 0.291 307 I C -0.687 175.553 176.117 0.205 0.000 1.244 307 I CA -0.752 60.608 61.300 0.100 0.000 1.042 307 I CB 1.962 40.023 38.000 0.101 0.000 1.277 307 I HN 0.074 nan 8.210 nan 0.000 0.423 308 M N 4.266 123.966 119.600 0.165 0.000 2.371 308 M HA 0.489 4.969 4.480 0.000 0.000 0.287 308 M C -1.534 174.870 176.300 0.174 0.000 1.149 308 M CA -0.230 55.158 55.300 0.146 0.000 0.929 308 M CB 1.827 34.614 32.600 0.311 0.000 1.683 308 M HN 0.677 nan 8.290 nan 0.000 0.470 309 W N 2.760 124.139 121.300 0.132 0.000 4.849 309 W HA -0.128 4.532 4.660 0.000 0.000 0.358 309 W C 1.181 177.749 176.519 0.081 0.000 1.331 309 W CA 1.205 58.603 57.345 0.089 0.000 0.844 309 W CB -1.944 27.574 29.460 0.096 0.000 2.434 309 W HN 1.548 nan 8.180 nan 0.000 1.458 310 G N -1.228 107.702 108.800 0.217 0.000 2.212 310 G HA2 -0.333 3.627 3.960 0.000 0.000 0.266 310 G HA3 -0.333 3.627 3.960 0.000 0.000 0.266 310 G C 0.096 175.086 174.900 0.150 0.000 0.978 310 G CA 0.329 45.526 45.100 0.162 0.000 0.632 310 G HN 0.372 nan 8.290 nan 0.000 0.537 311 L N 0.843 122.174 121.223 0.179 0.000 2.325 311 L HA 0.488 4.828 4.340 0.000 0.000 0.278 311 L C -2.240 174.687 176.870 0.095 0.000 1.023 311 L CA -2.412 52.515 54.840 0.144 0.000 0.811 311 L CB 1.940 44.106 42.059 0.179 0.000 1.249 311 L HN -0.172 nan 8.230 nan 0.000 0.431 312 P HA 0.067 nan 4.420 nan 0.000 0.271 312 P C -0.770 176.490 177.300 -0.067 0.000 1.220 312 P CA -0.141 62.955 63.100 -0.007 0.000 0.768 312 P CB 0.823 32.520 31.700 -0.006 0.000 0.848 313 V N 4.797 124.598 119.914 -0.189 0.000 2.481 313 V HA 0.268 4.388 4.120 0.000 0.000 0.286 313 V C 0.238 176.119 176.094 -0.356 0.000 1.042 313 V CA -0.376 61.703 62.300 -0.368 0.000 0.928 313 V CB 1.836 33.139 31.823 -0.867 0.000 0.986 313 V HN 0.207 nan 8.190 nan 0.000 0.462 314 V N 6.553 126.290 119.914 -0.294 0.000 2.340 314 V HA 0.344 4.464 4.120 0.000 0.000 0.277 314 V C -2.637 173.335 176.094 -0.204 0.000 1.017 314 V CA -1.614 60.549 62.300 -0.228 0.000 0.820 314 V CB 1.539 33.252 31.823 -0.183 0.000 1.028 314 V HN 0.769 nan 8.190 nan 0.000 0.436 315 P HA 0.484 nan 4.420 nan 0.000 0.292 315 P C -0.502 176.770 177.300 -0.046 0.000 1.326 315 P CA -0.014 63.028 63.100 -0.096 0.000 0.787 315 P CB 0.940 32.620 31.700 -0.033 0.000 0.903 316 T N 2.894 117.430 114.554 -0.031 0.000 2.921 316 T HA 0.226 4.576 4.350 0.000 0.000 0.297 316 T C 0.920 175.615 174.700 -0.009 0.000 1.013 316 T CA -0.768 61.317 62.100 -0.025 0.000 0.990 316 T CB 1.819 70.661 68.868 -0.043 0.000 1.023 316 T HN 0.175 nan 8.240 nan 0.000 0.447 317 K N 1.378 121.776 120.400 -0.004 0.000 2.360 317 K HA -0.038 4.282 4.320 0.000 0.000 0.201 317 K C 2.171 178.766 176.600 -0.007 0.000 1.046 317 K CA 0.887 57.173 56.287 -0.002 0.000 0.945 317 K CB -0.075 32.426 32.500 0.002 0.000 0.750 317 K HN 0.636 nan 8.250 nan 0.000 0.464 318 A N 1.128 123.939 122.820 -0.014 0.000 2.067 318 A HA -0.126 4.194 4.320 0.000 0.000 0.219 318 A C 1.258 178.835 177.584 -0.012 0.000 1.158 318 A CA 0.649 52.674 52.037 -0.020 0.000 0.661 318 A CB -0.114 18.867 19.000 -0.031 0.000 0.801 318 A HN 0.209 nan 8.150 nan 0.000 0.452 319 Q N 0.526 120.322 119.800 -0.006 0.000 2.294 319 Q HA 0.568 4.908 4.340 0.000 0.000 0.257 319 Q C -0.075 175.932 176.000 0.013 0.000 0.955 319 Q CA 0.193 56.001 55.803 0.008 0.000 0.936 319 Q CB 0.736 29.484 28.738 0.017 0.000 1.188 319 Q HN 0.439 nan 8.270 nan 0.000 0.420 320 A N 3.631 126.462 122.820 0.018 0.000 2.520 320 A HA 0.462 4.782 4.320 0.000 0.000 0.235 320 A C 0.045 177.639 177.584 0.017 0.000 1.065 320 A CA 0.284 52.332 52.037 0.018 0.000 0.764 320 A CB -0.195 18.820 19.000 0.025 0.000 1.002 320 A HN 0.992 nan 8.150 nan 0.000 0.502 321 A N 0.986 123.809 122.820 0.005 0.000 2.477 321 A HA 0.505 4.825 4.320 0.000 0.000 0.246 321 A C 1.642 179.218 177.584 -0.013 0.000 1.078 321 A CA 0.688 52.715 52.037 -0.017 0.000 0.770 321 A CB -0.659 18.332 19.000 -0.015 0.000 1.011 321 A HN 2.779 nan 8.150 nan 0.000 0.494 322 G N 1.826 110.575 108.800 -0.085 0.000 2.179 322 G HA2 -0.200 3.760 3.960 0.000 0.000 0.260 322 G HA3 -0.200 3.760 3.960 0.000 0.000 0.260 322 G C 0.375 175.359 174.900 0.140 0.000 0.977 322 G CA 0.685 45.750 45.100 -0.058 0.000 0.641 322 G HN 1.244 nan 8.290 nan 0.000 0.533 323 T N 1.046 115.683 114.554 0.139 0.000 2.823 323 T HA 0.667 5.017 4.350 0.000 0.000 0.279 323 T C -0.530 174.391 174.700 0.368 0.000 0.998 323 T CA 0.089 62.352 62.100 0.272 0.000 0.994 323 T CB 1.481 70.428 68.868 0.131 0.000 0.960 323 T HN 0.982 nan 8.240 nan 0.000 0.448 324 F N -0.491 119.578 119.950 0.199 0.000 2.578 324 F HA 0.816 5.343 4.527 0.000 0.000 0.311 324 F C -0.705 175.189 175.800 0.156 0.000 1.094 324 F CA -1.156 56.968 58.000 0.206 0.000 0.923 324 F CB 1.194 40.426 39.000 0.387 0.000 1.230 324 F HN 0.338 nan 8.300 nan 0.000 0.450 325 T N 3.203 117.833 114.554 0.127 0.000 2.906 325 T HA 0.615 4.965 4.350 0.000 0.000 0.302 325 T C -1.000 173.844 174.700 0.240 0.000 1.002 325 T CA -0.558 61.581 62.100 0.066 0.000 0.988 325 T CB 1.295 70.237 68.868 0.124 0.000 0.972 325 T HN 0.605 nan 8.240 nan 0.000 0.447 326 V N 2.163 122.173 119.914 0.161 0.000 2.667 326 V HA 1.030 5.150 4.120 0.000 0.000 0.308 326 V C 0.578 176.666 176.094 -0.010 0.000 1.048 326 V CA -0.381 62.043 62.300 0.207 0.000 0.928 326 V CB 1.744 33.693 31.823 0.209 0.000 1.004 326 V HN 1.168 nan 8.190 nan 0.000 0.444 327 G N 1.661 110.380 108.800 -0.134 0.000 2.328 327 G HA2 0.485 4.445 3.960 0.000 0.000 0.295 327 G HA3 0.485 4.445 3.960 0.000 0.000 0.295 327 G C -0.411 174.157 174.900 -0.554 0.000 1.413 327 G CA -0.130 44.659 45.100 -0.519 0.000 0.817 327 G HN 1.039 nan 8.290 nan 0.000 0.546 328 G N -0.184 108.341 108.800 -0.457 0.000 3.714 328 G HA2 0.482 4.442 3.960 0.000 0.000 0.276 328 G HA3 0.482 4.442 3.960 0.000 0.000 0.276 328 G C 0.748 175.495 174.900 -0.254 0.000 1.058 328 G CA -0.305 44.658 45.100 -0.228 0.000 1.700 328 G HN 0.402 nan 8.290 nan 0.000 0.605 329 F N 1.146 121.072 119.950 -0.040 0.000 2.154 329 F HA -0.180 4.347 4.527 0.000 0.000 0.301 329 F C 2.616 178.382 175.800 -0.057 0.000 1.087 329 F CA 1.336 59.307 58.000 -0.048 0.000 1.274 329 F CB -0.037 38.942 39.000 -0.035 0.000 1.009 329 F HN 0.464 nan 8.300 nan 0.000 0.485 330 D N 1.357 121.844 120.400 0.146 0.000 2.265 330 D HA -0.235 4.405 4.640 0.000 0.000 0.208 330 D C 1.122 177.433 176.300 0.018 0.000 0.977 330 D CA 1.688 55.728 54.000 0.065 0.000 0.871 330 D CB -0.536 40.300 40.800 0.060 0.000 0.925 330 D HN 0.536 nan 8.370 nan 0.000 0.485 331 M N -3.611 115.974 119.600 -0.025 0.000 3.637 331 M HA 0.731 5.211 4.480 0.000 0.000 0.452 331 M C 0.023 176.229 176.300 -0.156 0.000 1.718 331 M CA -0.608 54.656 55.300 -0.061 0.000 0.690 331 M CB 1.881 34.445 32.600 -0.061 0.000 1.448 331 M HN -0.078 nan 8.290 nan 0.000 0.524 332 A N -0.215 122.538 122.820 -0.111 0.000 1.878 332 A HA 0.664 4.984 4.320 0.000 0.000 0.201 332 A C 0.528 178.051 177.584 -0.101 0.000 1.684 332 A CA 0.200 52.141 52.037 -0.159 0.000 1.113 332 A CB 0.587 19.430 19.000 -0.262 0.000 1.131 332 A HN 0.428 nan 8.150 nan 0.000 0.472 333 S N -0.654 114.972 115.700 -0.122 0.000 2.595 333 S HA 0.667 5.137 4.470 0.000 0.000 0.281 333 S C -0.927 173.501 174.600 -0.287 0.000 1.117 333 S CA -0.528 57.490 58.200 -0.304 0.000 0.873 333 S CB 1.923 65.033 63.200 -0.151 0.000 1.108 333 S HN 0.508 nan 8.310 nan 0.000 0.477 334 Q N 1.206 120.746 119.800 -0.434 0.000 2.345 334 Q HA 0.632 4.972 4.340 0.000 0.000 0.275 334 Q C -1.967 173.853 176.000 -0.301 0.000 1.063 334 Q CA -0.621 54.994 55.803 -0.314 0.000 0.819 334 Q CB 1.690 30.299 28.738 -0.216 0.000 1.356 334 Q HN 0.511 nan 8.270 nan 0.000 0.418 335 V N 3.044 122.760 119.914 -0.330 0.000 2.439 335 V HA 0.432 4.552 4.120 0.000 0.000 0.282 335 V C -1.076 174.815 176.094 -0.338 0.000 1.039 335 V CA -0.308 61.867 62.300 -0.207 0.000 0.913 335 V CB 0.786 32.524 31.823 -0.142 0.000 0.983 335 V HN 0.683 nan 8.190 nan 0.000 0.460 336 W N 2.370 123.644 121.300 -0.044 0.000 2.471 336 W HA 0.485 5.145 4.660 0.000 0.000 0.318 336 W C -0.227 176.285 176.519 -0.013 0.000 1.034 336 W CA -0.607 56.729 57.345 -0.015 0.000 1.224 336 W CB 1.080 30.540 29.460 -0.000 0.000 1.335 336 W HN 0.456 nan 8.180 nan 0.000 0.452 337 D N 2.924 123.424 120.400 0.166 0.000 2.280 337 D HA 0.118 4.758 4.640 0.000 0.000 0.243 337 D C 1.118 177.490 176.300 0.120 0.000 1.129 337 D CA -0.289 53.773 54.000 0.103 0.000 0.848 337 D CB 2.017 42.843 40.800 0.044 0.000 1.107 337 D HN 0.304 nan 8.370 nan 0.000 0.471 338 R N 2.995 123.552 120.500 0.095 0.000 2.087 338 R HA 0.166 4.506 4.340 0.000 0.000 0.216 338 R C 0.277 176.609 176.300 0.053 0.000 1.114 338 R CA 0.845 56.990 56.100 0.075 0.000 1.002 338 R CB 0.287 30.622 30.300 0.059 0.000 0.903 338 R HN 0.501 nan 8.270 nan 0.000 0.445 339 M N 1.191 120.817 119.600 0.044 0.000 2.224 339 M HA 0.320 4.800 4.480 0.000 0.000 0.281 339 M C -1.631 174.686 176.300 0.029 0.000 1.025 339 M CA -0.731 54.589 55.300 0.034 0.000 0.954 339 M CB 1.814 34.432 32.600 0.030 0.000 1.639 339 M HN -0.004 nan 8.290 nan 0.000 0.461 340 D N 2.894 123.309 120.400 0.025 0.000 2.362 340 D HA 0.207 4.847 4.640 0.000 0.000 0.238 340 D C -0.007 176.305 176.300 0.021 0.000 1.212 340 D CA 0.361 54.372 54.000 0.019 0.000 0.902 340 D CB 1.042 41.852 40.800 0.016 0.000 1.180 340 D HN 0.794 nan 8.370 nan 0.000 0.445 341 A N 1.456 124.288 122.820 0.019 0.000 2.505 341 A HA 0.295 4.615 4.320 0.000 0.000 0.271 341 A C 0.190 177.792 177.584 0.029 0.000 1.112 341 A CA 0.295 52.347 52.037 0.025 0.000 0.781 341 A CB -0.167 18.846 19.000 0.022 0.000 1.059 341 A HN 0.371 nan 8.150 nan 0.000 0.508 342 T N 1.840 116.415 114.554 0.035 0.000 2.887 342 T HA 0.570 4.920 4.350 0.000 0.000 0.288 342 T C -0.598 174.127 174.700 0.042 0.000 1.021 342 T CA -0.433 61.688 62.100 0.034 0.000 1.000 342 T CB 1.682 70.567 68.868 0.029 0.000 1.034 342 T HN 0.417 nan 8.240 nan 0.000 0.467 343 V N 3.584 123.520 119.914 0.037 0.000 2.443 343 V HA 0.462 4.582 4.120 0.000 0.000 0.293 343 V C -0.366 175.748 176.094 0.032 0.000 1.021 343 V CA -0.830 61.493 62.300 0.040 0.000 0.848 343 V CB 1.410 33.255 31.823 0.036 0.000 0.998 343 V HN 0.957 nan 8.190 nan 0.000 0.424 344 E N 4.557 124.777 120.200 0.034 0.000 2.288 344 E HA 0.814 5.164 4.350 0.000 0.000 0.268 344 E C -1.628 174.990 176.600 0.030 0.000 0.885 344 E CA -0.845 55.571 56.400 0.027 0.000 0.767 344 E CB 2.829 32.541 29.700 0.020 0.000 1.220 344 E HN 0.271 nan 8.360 nan 0.000 0.427 345 V N 1.020 120.949 119.914 0.026 0.000 2.715 345 V HA 0.647 4.767 4.120 0.000 0.000 0.310 345 V C -0.347 175.759 176.094 0.019 0.000 1.054 345 V CA -0.733 61.584 62.300 0.029 0.000 0.928 345 V CB 1.660 33.504 31.823 0.034 0.000 1.007 345 V HN 0.798 nan 8.190 nan 0.000 0.437 346 S N 2.383 118.095 115.700 0.020 0.000 2.546 346 S HA 0.531 5.001 4.470 0.000 0.000 0.272 346 S C -0.154 174.458 174.600 0.020 0.000 1.140 346 S CA -0.798 57.406 58.200 0.007 0.000 0.920 346 S CB 1.526 64.718 63.200 -0.013 0.000 1.083 346 S HN 0.930 nan 8.310 nan 0.000 0.476 347 R N 2.404 122.920 120.500 0.026 0.000 2.652 347 R HA 0.468 4.808 4.340 0.000 0.000 0.372 347 R C -0.171 176.174 176.300 0.075 0.000 1.104 347 R CA -0.235 55.904 56.100 0.064 0.000 1.072 347 R CB -0.083 30.275 30.300 0.096 0.000 1.367 347 R HN 0.588 nan 8.270 nan 0.000 0.577 348 E N 0.573 120.779 120.200 0.009 0.000 2.601 348 E HA -0.014 4.336 4.350 0.000 0.000 0.219 348 E C -0.801 175.791 176.600 -0.013 0.000 0.964 348 E CA -0.228 56.157 56.400 -0.025 0.000 1.050 348 E CB 0.574 30.202 29.700 -0.119 0.000 1.068 348 E HN 0.270 nan 8.360 nan 0.000 0.496 349 D N 2.070 122.459 120.400 -0.019 0.000 2.356 349 D HA -0.056 4.584 4.640 0.000 0.000 0.272 349 D C 0.685 176.963 176.300 -0.037 0.000 1.337 349 D CA 0.338 54.306 54.000 -0.053 0.000 0.970 349 D CB 0.087 40.831 40.800 -0.094 0.000 1.092 349 D HN -0.086 nan 8.370 nan 0.000 0.516 350 R N 3.137 123.618 120.500 -0.032 0.000 3.835 350 R HA -0.243 4.097 4.340 0.000 0.000 0.455 350 R C 0.910 177.227 176.300 0.027 0.000 0.241 350 R CA 1.653 57.744 56.100 -0.014 0.000 1.439 350 R CB -1.615 28.660 30.300 -0.043 0.000 0.987 350 R HN 0.644 nan 8.270 nan 0.000 0.570 351 D N 0.947 121.361 120.400 0.023 0.000 2.203 351 D HA -0.151 4.489 4.640 0.000 0.000 0.199 351 D C 1.521 177.859 176.300 0.063 0.000 0.997 351 D CA 1.703 55.727 54.000 0.040 0.000 0.863 351 D CB -0.400 40.418 40.800 0.030 0.000 0.928 351 D HN 0.330 nan 8.370 nan 0.000 0.458 352 N N 0.422 119.161 118.700 0.065 0.000 2.217 352 N HA -0.259 4.481 4.740 0.000 0.000 0.195 352 N C 1.518 177.114 175.510 0.142 0.000 0.950 352 N CA 1.289 54.393 53.050 0.090 0.000 0.910 352 N CB -0.818 37.717 38.487 0.080 0.000 1.073 352 N HN 0.298 nan 8.380 nan 0.000 0.663 353 F N 0.413 120.361 119.950 -0.003 0.000 2.102 353 F HA -0.132 4.395 4.527 0.000 0.000 0.298 353 F C 1.903 177.704 175.800 0.002 0.000 1.105 353 F CA 0.792 58.791 58.000 -0.001 0.000 1.239 353 F CB 0.068 39.065 39.000 -0.004 0.000 0.991 353 F HN -0.122 nan 8.300 nan 0.000 0.474 354 V N -0.050 119.847 119.914 -0.028 0.000 3.041 354 V HA -0.183 3.937 4.120 0.000 0.000 0.260 354 V C 1.389 177.425 176.094 -0.096 0.000 1.105 354 V CA 1.562 63.788 62.300 -0.124 0.000 1.125 354 V CB -0.546 31.262 31.823 -0.027 0.000 0.730 354 V HN 0.267 nan 8.190 nan 0.000 0.479 355 K N -0.297 120.076 120.400 -0.045 0.000 2.387 355 K HA 0.243 4.563 4.320 0.000 0.000 0.203 355 K C 0.012 176.596 176.600 -0.026 0.000 1.030 355 K CA -0.209 56.062 56.287 -0.027 0.000 1.099 355 K CB 0.281 32.785 32.500 0.007 0.000 0.863 355 K HN 0.350 nan 8.250 nan 0.000 0.529 356 N N 1.859 120.530 118.700 -0.049 0.000 2.696 356 N HA -0.179 4.561 4.740 0.000 0.000 0.256 356 N C -0.534 174.988 175.510 0.020 0.000 1.031 356 N CA 0.948 53.982 53.050 -0.027 0.000 0.730 356 N CB -0.470 37.989 38.487 -0.047 0.000 0.894 356 N HN 0.213 nan 8.380 nan 0.000 0.544 357 M N 0.238 119.866 119.600 0.047 0.000 2.792 357 M HA 0.571 5.051 4.480 0.000 0.000 0.294 357 M C 0.054 176.399 176.300 0.075 0.000 1.215 357 M CA -0.744 54.593 55.300 0.061 0.000 0.883 357 M CB 1.373 34.014 32.600 0.069 0.000 1.620 357 M HN 0.156 nan 8.290 nan 0.000 0.511 358 L N 0.123 121.394 121.223 0.079 0.000 2.476 358 L HA 0.479 4.819 4.340 0.000 0.000 0.269 358 L C -1.053 175.875 176.870 0.097 0.000 0.965 358 L CA 0.197 55.083 54.840 0.078 0.000 0.845 358 L CB 2.016 44.115 42.059 0.066 0.000 1.259 358 L HN 0.675 nan 8.230 nan 0.000 0.403 359 T N 6.062 120.671 114.554 0.091 0.000 2.758 359 T HA 0.619 4.969 4.350 0.000 0.000 0.285 359 T C -0.131 174.634 174.700 0.108 0.000 0.981 359 T CA -0.117 62.060 62.100 0.129 0.000 0.965 359 T CB 0.563 69.474 68.868 0.071 0.000 0.927 359 T HN 0.346 nan 8.240 nan 0.000 0.448 360 I N 4.073 124.724 120.570 0.134 0.000 2.354 360 I HA 0.456 4.626 4.170 0.000 0.000 0.292 360 I C -0.695 175.493 176.117 0.119 0.000 0.989 360 I CA -0.955 60.399 61.300 0.091 0.000 1.188 360 I CB 1.539 39.570 38.000 0.051 0.000 1.342 360 I HN 0.299 nan 8.210 nan 0.000 0.457 361 L N 7.269 128.549 121.223 0.096 0.000 2.346 361 L HA 0.599 4.939 4.340 0.000 0.000 0.274 361 L C -1.062 175.866 176.870 0.096 0.000 1.007 361 L CA -0.229 54.684 54.840 0.120 0.000 0.818 361 L CB 1.777 43.895 42.059 0.099 0.000 1.284 361 L HN 0.754 nan 8.230 nan 0.000 0.424 362 C N 5.476 124.858 119.300 0.138 0.000 2.654 362 C HA 0.662 5.122 4.460 0.000 0.000 0.315 362 C C -0.527 174.566 174.990 0.172 0.000 1.054 362 C CA -0.349 58.758 59.018 0.147 0.000 1.419 362 C CB -0.256 27.590 27.740 0.178 0.000 1.889 362 C HN 0.971 nan 8.230 nan 0.000 0.447 363 E N 3.439 123.703 120.200 0.106 0.000 2.299 363 E HA 0.809 5.159 4.350 0.000 0.000 0.260 363 E C -1.044 175.586 176.600 0.050 0.000 0.944 363 E CA -0.639 55.809 56.400 0.080 0.000 0.815 363 E CB 2.225 31.967 29.700 0.069 0.000 1.252 363 E HN 0.677 nan 8.360 nan 0.000 0.418 364 E N 0.388 120.609 120.200 0.034 0.000 2.380 364 E HA 0.265 4.615 4.350 0.000 0.000 0.281 364 E C -1.545 175.068 176.600 0.021 0.000 0.999 364 E CA -0.714 55.700 56.400 0.023 0.000 0.800 364 E CB 1.787 31.494 29.700 0.010 0.000 1.228 364 E HN 0.526 nan 8.360 nan 0.000 0.436 365 R N 3.466 123.981 120.500 0.026 0.000 2.480 365 R HA 0.576 4.916 4.340 0.000 0.000 0.306 365 R C -0.517 175.806 176.300 0.038 0.000 0.958 365 R CA -0.557 55.560 56.100 0.030 0.000 0.861 365 R CB 1.304 31.623 30.300 0.032 0.000 1.171 365 R HN 0.381 nan 8.270 nan 0.000 0.445 366 L N 0.929 122.174 121.223 0.038 0.000 2.230 366 L HA 0.917 5.257 4.340 0.000 0.000 0.255 366 L C -0.673 176.237 176.870 0.066 0.000 1.039 366 L CA -1.221 53.651 54.840 0.052 0.000 0.846 366 L CB 2.200 44.276 42.059 0.029 0.000 1.419 366 L HN 0.727 nan 8.230 nan 0.000 0.435 367 A N 1.649 124.525 122.820 0.094 0.000 2.512 367 A HA 0.522 4.842 4.320 0.000 0.000 0.290 367 A C -1.889 175.772 177.584 0.129 0.000 1.041 367 A CA -0.327 51.771 52.037 0.101 0.000 0.911 367 A CB 1.059 20.123 19.000 0.107 0.000 1.407 367 A HN 0.401 nan 8.150 nan 0.000 0.398 368 L N 2.733 123.982 121.223 0.044 0.000 2.264 368 L HA 0.838 5.178 4.340 0.000 0.000 0.289 368 L C 0.275 177.058 176.870 -0.144 0.000 1.044 368 L CA 0.081 54.884 54.840 -0.061 0.000 0.807 368 L CB 1.211 43.207 42.059 -0.106 0.000 1.192 368 L HN 1.063 nan 8.230 nan 0.000 0.425 369 A N 4.328 127.015 122.820 -0.221 0.000 2.317 369 A HA 0.604 4.924 4.320 0.000 0.000 0.327 369 A C -0.897 176.258 177.584 -0.716 0.000 1.178 369 A CA -0.509 51.347 52.037 -0.302 0.000 0.817 369 A CB 0.417 19.319 19.000 -0.164 0.000 1.189 369 A HN 0.772 nan 8.150 nan 0.000 0.489 370 H N 3.481 122.415 119.070 -0.225 0.000 2.632 370 H HA 0.206 4.762 4.556 0.000 0.000 0.258 370 H C -0.208 175.027 175.328 -0.156 0.000 1.278 370 H CA -0.134 55.785 56.048 -0.216 0.000 1.352 370 H CB 0.345 30.078 29.762 -0.048 0.000 1.418 370 H HN 0.762 nan 8.280 nan 0.000 0.513 371 Y N 1.725 121.959 120.300 -0.110 0.000 2.070 371 Y HA -0.112 4.438 4.550 0.000 0.000 0.279 371 Y C 1.195 177.070 175.900 -0.041 0.000 1.134 371 Y CA 0.918 58.891 58.100 -0.211 0.000 1.113 371 Y CB -0.021 38.289 38.460 -0.250 0.000 0.981 371 Y HN 0.118 nan 8.280 nan 0.000 0.487 372 R N 0.311 120.862 120.500 0.085 0.000 2.332 372 R HA 0.254 4.594 4.340 0.000 0.000 0.306 372 R C -2.262 174.023 176.300 -0.025 0.000 1.117 372 R CA -1.430 54.679 56.100 0.015 0.000 1.108 372 R CB 0.832 31.053 30.300 -0.131 0.000 1.126 372 R HN 0.067 nan 8.270 nan 0.000 0.548 373 P HA -0.069 nan 4.420 nan 0.000 0.223 373 P C 0.556 177.827 177.300 -0.049 0.000 1.151 373 P CA 0.985 64.062 63.100 -0.038 0.000 0.787 373 P CB 0.484 32.173 31.700 -0.018 0.000 0.788 374 T N -0.940 113.609 114.554 -0.008 0.000 2.995 374 T HA -0.022 4.328 4.350 0.000 0.000 0.269 374 T C 1.686 176.380 174.700 -0.009 0.000 1.091 374 T CA 1.212 63.316 62.100 0.006 0.000 1.128 374 T CB -0.524 68.381 68.868 0.061 0.000 0.891 374 T HN 0.066 nan 8.240 nan 0.000 0.492 375 A N 0.617 123.404 122.820 -0.055 0.000 2.278 375 A HA 0.424 4.744 4.320 0.000 0.000 0.212 375 A C 0.642 178.098 177.584 -0.212 0.000 1.213 375 A CA 0.003 51.968 52.037 -0.120 0.000 0.840 375 A CB -0.339 18.482 19.000 -0.299 0.000 0.866 375 A HN 0.499 nan 8.150 nan 0.000 0.489 376 I N 0.033 120.491 120.570 -0.186 0.000 2.545 376 I HA 0.487 4.657 4.170 0.000 0.000 0.292 376 I C -0.987 175.048 176.117 -0.136 0.000 1.040 376 I CA -0.688 60.475 61.300 -0.228 0.000 1.068 376 I CB 2.126 39.992 38.000 -0.225 0.000 1.251 376 I HN -0.022 nan 8.210 nan 0.000 0.424 377 I N 5.315 125.814 120.570 -0.119 0.000 2.533 377 I HA 0.414 4.584 4.170 0.000 0.000 0.290 377 I C -0.608 175.401 176.117 -0.180 0.000 1.056 377 I CA -0.652 60.590 61.300 -0.097 0.000 1.057 377 I CB 2.280 40.263 38.000 -0.028 0.000 1.240 377 I HN 0.506 nan 8.210 nan 0.000 0.423 378 K N 4.297 124.574 120.400 -0.205 0.000 2.318 378 K HA 0.891 5.211 4.320 0.000 0.000 0.249 378 K C -0.840 175.530 176.600 -0.382 0.000 0.942 378 K CA -0.441 55.660 56.287 -0.309 0.000 0.808 378 K CB 2.611 35.023 32.500 -0.147 0.000 1.189 378 K HN 0.850 nan 8.250 nan 0.000 0.428 379 G N 0.568 109.000 108.800 -0.614 0.000 2.606 379 G HA2 0.452 4.412 3.960 0.000 0.000 0.300 379 G HA3 0.452 4.412 3.960 0.000 0.000 0.300 379 G C -1.601 173.413 174.900 0.189 0.000 1.360 379 G CA -0.534 44.413 45.100 -0.254 0.000 0.783 379 G HN 0.450 nan 8.290 nan 0.000 0.484 380 T N 0.597 115.405 114.554 0.423 0.000 2.881 380 T HA 0.555 4.905 4.350 0.000 0.000 0.290 380 T C -0.914 174.041 174.700 0.426 0.000 1.000 380 T CA -0.232 62.135 62.100 0.445 0.000 0.978 380 T CB 1.250 70.269 68.868 0.252 0.000 0.997 380 T HN 0.279 nan 8.240 nan 0.000 0.443 381 F N 1.751 121.790 119.950 0.149 0.000 2.444 381 F HA 0.396 4.923 4.527 0.000 0.000 0.331 381 F C 1.384 177.215 175.800 0.053 0.000 1.167 381 F CA -0.433 57.584 58.000 0.028 0.000 1.262 381 F CB 0.701 39.690 39.000 -0.017 0.000 1.196 381 F HN 0.398 nan 8.300 nan 0.000 0.583 382 S N 1.612 117.419 115.700 0.178 0.000 2.430 382 S HA 0.367 4.838 4.470 0.000 0.000 0.289 382 S C 0.000 174.680 174.600 0.132 0.000 1.143 382 S CA -0.605 57.673 58.200 0.128 0.000 1.067 382 S CB 0.057 63.305 63.200 0.079 0.000 0.964 382 S HN 0.609 nan 8.310 nan 0.000 0.485 383 S N 0.000 115.768 115.700 0.113 0.000 2.498 383 S HA 0.000 4.470 4.470 0.000 0.000 0.327 383 S CA 0.000 58.253 58.200 0.089 0.000 1.107 383 S CB 0.000 63.244 63.200 0.073 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517