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_E 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 3.730 124.952 121.223 -0.002 0.000 2.506 105 L HA 0.744 5.084 4.340 0.000 0.000 0.247 105 L C 0.768 177.637 176.870 -0.002 0.000 1.141 105 L CA 0.333 55.172 54.840 -0.002 0.000 0.973 105 L CB 0.433 42.490 42.059 -0.002 0.000 1.319 105 L HN 1.086 nan 8.230 nan 0.000 0.455 106 G N 0.843 109.642 108.800 -0.002 0.000 2.514 106 G HA2 0.326 4.286 3.960 0.000 0.000 0.245 106 G HA3 0.326 4.286 3.960 0.000 0.000 0.245 106 G C 0.309 175.207 174.900 -0.003 0.000 1.488 106 G CA 0.368 45.466 45.100 -0.002 0.000 1.063 106 G HN 0.643 nan 8.290 nan 0.000 0.557 107 S N -0.733 114.965 115.700 -0.003 0.000 3.021 107 S HA 0.217 4.687 4.470 0.000 0.000 0.252 107 S C -0.132 174.466 174.600 -0.003 0.000 0.996 107 S CA -0.042 58.156 58.200 -0.003 0.000 1.084 107 S CB -0.043 63.155 63.200 -0.003 0.000 1.021 107 S HN 0.686 nan 8.310 nan 0.000 0.566 108 D N 1.229 121.627 120.400 -0.003 0.000 2.530 108 D HA 0.568 5.208 4.640 0.000 0.000 0.282 108 D C 1.518 177.816 176.300 -0.003 0.000 1.204 108 D CA -0.263 53.735 54.000 -0.003 0.000 1.093 108 D CB 0.540 41.339 40.800 -0.003 0.000 1.154 108 D HN 0.132 nan 8.370 nan 0.000 0.593 109 A N 0.062 122.880 122.820 -0.003 0.000 1.858 109 A HA -0.183 4.137 4.320 0.000 0.000 0.216 109 A C 1.555 179.137 177.584 -0.003 0.000 1.190 109 A CA 1.594 53.629 52.037 -0.003 0.000 0.617 109 A CB -0.809 18.189 19.000 -0.003 0.000 0.827 109 A HN 0.567 nan 8.150 nan 0.000 0.443 110 D N -0.272 120.127 120.400 -0.002 0.000 2.390 110 D HA 0.056 4.696 4.640 0.000 0.000 0.235 110 D C 0.711 177.010 176.300 -0.002 0.000 1.040 110 D CA 0.871 54.870 54.000 -0.002 0.000 0.923 110 D CB 0.146 40.944 40.800 -0.002 0.000 0.886 110 D HN 0.328 nan 8.370 nan 0.000 0.532 111 S N -1.114 114.584 115.700 -0.002 0.000 3.144 111 S HA 0.535 5.005 4.470 0.000 0.000 0.325 111 S C -0.541 174.057 174.600 -0.003 0.000 1.161 111 S CA -0.246 57.952 58.200 -0.002 0.000 0.920 111 S CB 1.193 64.392 63.200 -0.002 0.000 1.340 111 S HN -0.075 nan 8.310 nan 0.000 0.681 112 A N 0.495 123.314 122.820 -0.003 0.000 2.728 112 A HA 0.415 4.735 4.320 0.000 0.000 0.258 112 A C 1.200 178.782 177.584 -0.003 0.000 1.454 112 A CA 0.497 52.532 52.037 -0.003 0.000 1.146 112 A CB -1.501 17.497 19.000 -0.003 0.000 0.985 112 A HN 0.840 nan 8.150 nan 0.000 0.603 113 G N -1.227 107.571 108.800 -0.003 0.000 2.683 113 G HA2 0.037 3.997 3.960 0.000 0.000 0.213 113 G HA3 0.037 3.997 3.960 0.000 0.000 0.213 113 G C 1.342 176.240 174.900 -0.004 0.000 1.142 113 G CA 0.859 45.957 45.100 -0.004 0.000 0.793 113 G HN 0.507 nan 8.290 nan 0.000 0.534 114 S N 0.189 115.887 115.700 -0.004 0.000 2.481 114 S HA 0.078 4.548 4.470 0.000 0.000 0.231 114 S C 1.990 176.588 174.600 -0.004 0.000 0.996 114 S CA 0.074 58.272 58.200 -0.004 0.000 0.942 114 S CB 0.029 63.227 63.200 -0.004 0.000 0.768 114 S HN 0.323 nan 8.310 nan 0.000 0.520 115 L N 1.560 122.780 121.223 -0.004 0.000 2.156 115 L HA 0.193 4.533 4.340 0.000 0.000 0.208 115 L C 0.543 177.411 176.870 -0.004 0.000 1.095 115 L CA 0.731 55.569 54.840 -0.004 0.000 0.770 115 L CB 0.003 42.060 42.059 -0.003 0.000 0.914 115 L HN 0.327 nan 8.230 nan 0.000 0.439 116 I N -1.077 119.491 120.570 -0.004 0.000 2.312 116 I HA 0.223 4.393 4.170 0.000 0.000 0.291 116 I C -0.558 175.556 176.117 -0.005 0.000 1.031 116 I CA -0.621 60.676 61.300 -0.005 0.000 1.293 116 I CB 0.738 38.735 38.000 -0.005 0.000 1.403 116 I HN 0.007 nan 8.210 nan 0.000 0.484 117 Q N 6.505 126.302 119.800 -0.006 0.000 2.267 117 Q HA 0.474 4.814 4.340 0.000 0.000 0.255 117 Q C -2.065 173.930 176.000 -0.007 0.000 0.923 117 Q CA -1.488 54.311 55.803 -0.007 0.000 0.925 117 Q CB 1.277 30.011 28.738 -0.007 0.000 1.195 117 Q HN 0.564 nan 8.270 nan 0.000 0.417 118 P HA 0.088 nan 4.420 nan 0.000 0.269 118 P C -0.371 176.923 177.300 -0.010 0.000 1.209 118 P CA -0.049 63.046 63.100 -0.009 0.000 0.776 118 P CB 0.488 32.182 31.700 -0.009 0.000 0.876 119 M N 2.659 122.253 119.600 -0.010 0.000 2.188 119 M HA 0.046 4.526 4.480 0.000 0.000 0.354 119 M C -0.047 176.245 176.300 -0.013 0.000 1.342 119 M CA -0.159 55.134 55.300 -0.011 0.000 1.117 119 M CB 0.396 32.990 32.600 -0.010 0.000 1.670 119 M HN 0.275 nan 8.290 nan 0.000 0.466 120 Q N 5.097 124.888 119.800 -0.014 0.000 2.288 120 Q HA 0.358 4.698 4.340 0.000 0.000 0.258 120 Q C -0.821 175.168 176.000 -0.019 0.000 0.957 120 Q CA 0.090 55.882 55.803 -0.018 0.000 0.919 120 Q CB 0.939 29.666 28.738 -0.019 0.000 1.185 120 Q HN 0.724 nan 8.270 nan 0.000 0.408 121 I N 5.403 125.960 120.570 -0.022 0.000 2.325 121 I HA 0.166 4.336 4.170 0.000 0.000 0.291 121 I C -1.755 174.345 176.117 -0.029 0.000 1.019 121 I CA -1.904 59.382 61.300 -0.023 0.000 1.302 121 I CB 0.824 38.810 38.000 -0.023 0.000 1.401 121 I HN 0.269 nan 8.210 nan 0.000 0.485 122 P HA 0.077 nan 4.420 nan 0.000 0.261 122 P C 0.551 177.827 177.300 -0.039 0.000 1.173 122 P CA 0.725 63.807 63.100 -0.029 0.000 0.760 122 P CB 0.317 32.005 31.700 -0.021 0.000 0.783 123 G N 2.351 111.120 108.800 -0.051 0.000 2.601 123 G HA2 -0.228 3.732 3.960 0.000 0.000 0.252 123 G HA3 -0.228 3.732 3.960 0.000 0.000 0.252 123 G C -0.423 174.413 174.900 -0.106 0.000 1.294 123 G CA -0.237 44.817 45.100 -0.075 0.000 0.912 123 G HN 0.570 nan 8.290 nan 0.000 0.574 124 I N -0.188 120.297 120.570 -0.142 0.000 2.957 124 I HA 0.546 4.716 4.170 0.000 0.000 0.310 124 I C 0.127 176.190 176.117 -0.090 0.000 1.063 124 I CA -1.029 60.168 61.300 -0.171 0.000 1.033 124 I CB 2.114 39.883 38.000 -0.386 0.000 1.230 124 I HN 0.405 nan 8.210 nan 0.000 0.447 125 I N 3.970 124.503 120.570 -0.062 0.000 2.347 125 I HA 0.290 4.460 4.170 0.000 0.000 0.283 125 I C -0.060 176.066 176.117 0.015 0.000 1.058 125 I CA -0.169 61.120 61.300 -0.019 0.000 1.202 125 I CB 0.611 38.600 38.000 -0.018 0.000 1.386 125 I HN 0.397 nan 8.210 nan 0.000 0.475 126 M N 6.213 125.840 119.600 0.045 0.000 2.245 126 M HA 0.230 4.710 4.480 0.000 0.000 0.344 126 M C -1.798 174.509 176.300 0.012 0.000 1.170 126 M CA -1.137 54.206 55.300 0.072 0.000 1.135 126 M CB 0.408 33.049 32.600 0.068 0.000 1.574 126 M HN 0.255 nan 8.290 nan 0.000 0.452 127 P HA 0.103 nan 4.420 nan 0.000 0.285 127 P C -0.331 176.942 177.300 -0.045 0.000 1.282 127 P CA -0.376 62.721 63.100 -0.005 0.000 0.778 127 P CB 0.222 31.933 31.700 0.018 0.000 1.222 128 G N 0.340 109.125 108.800 -0.025 0.000 2.335 128 G HA2 0.281 4.241 3.960 0.000 0.000 0.268 128 G HA3 0.281 4.241 3.960 0.000 0.000 0.268 128 G C -0.417 174.436 174.900 -0.078 0.000 1.228 128 G CA -0.354 44.725 45.100 -0.035 0.000 0.968 128 G HN 0.298 nan 8.290 nan 0.000 0.459 129 L N 3.640 124.762 121.223 -0.168 0.000 2.295 129 L HA 0.289 4.629 4.340 0.000 0.000 0.288 129 L C 1.317 178.160 176.870 -0.045 0.000 1.079 129 L CA -0.690 53.940 54.840 -0.350 0.000 0.830 129 L CB 0.611 42.396 42.059 -0.456 0.000 1.200 129 L HN 0.548 nan 8.230 nan 0.000 0.438 130 R N 3.359 123.988 120.500 0.215 0.000 2.679 130 R HA 0.073 4.413 4.340 0.000 0.000 0.268 130 R C 0.072 176.478 176.300 0.177 0.000 1.044 130 R CA -0.309 55.911 56.100 0.200 0.000 1.105 130 R CB 0.567 30.991 30.300 0.207 0.000 0.989 130 R HN 0.525 nan 8.270 nan 0.000 0.447 131 R N 4.540 125.087 120.500 0.078 0.000 2.216 131 R HA 0.167 4.507 4.340 0.000 0.000 0.332 131 R C -0.479 175.836 176.300 0.025 0.000 1.056 131 R CA -0.347 55.780 56.100 0.045 0.000 0.901 131 R CB 0.393 30.697 30.300 0.008 0.000 1.039 131 R HN 0.511 nan 8.270 nan 0.000 0.456 132 L N 4.895 126.137 121.223 0.032 0.000 2.462 132 L HA 0.131 4.471 4.340 0.000 0.000 0.272 132 L C 1.276 178.124 176.870 -0.037 0.000 1.166 132 L CA 0.132 54.968 54.840 -0.007 0.000 0.880 132 L CB 1.114 43.174 42.059 0.002 0.000 1.142 132 L HN 0.916 nan 8.230 nan 0.000 0.473 133 T N -1.623 112.892 114.554 -0.065 0.000 3.313 133 T HA 0.188 4.538 4.350 0.000 0.000 0.266 133 T C 1.586 176.216 174.700 -0.117 0.000 0.987 133 T CA -0.178 61.867 62.100 -0.091 0.000 1.086 133 T CB -0.260 68.541 68.868 -0.112 0.000 1.159 133 T HN 0.315 nan 8.240 nan 0.000 0.450 134 I N 2.028 122.519 120.570 -0.131 0.000 2.143 134 I HA -0.278 3.892 4.170 0.000 0.000 0.245 134 I C 3.008 179.053 176.117 -0.119 0.000 1.068 134 I CA 2.055 63.264 61.300 -0.151 0.000 1.326 134 I CB -0.450 37.474 38.000 -0.127 0.000 1.028 134 I HN 0.248 nan 8.210 nan 0.000 0.412 135 R N 0.984 121.429 120.500 -0.093 0.000 2.127 135 R HA -0.197 4.143 4.340 0.000 0.000 0.238 135 R C 1.545 177.794 176.300 -0.084 0.000 1.134 135 R CA 1.851 57.902 56.100 -0.082 0.000 0.975 135 R CB -0.161 30.098 30.300 -0.068 0.000 0.865 135 R HN 0.419 nan 8.270 nan 0.000 0.447 136 D N 0.183 120.533 120.400 -0.083 0.000 2.347 136 D HA -0.056 4.584 4.640 0.000 0.000 0.213 136 D C 1.574 177.826 176.300 -0.079 0.000 0.985 136 D CA 0.546 54.501 54.000 -0.075 0.000 0.879 136 D CB 0.245 41.006 40.800 -0.065 0.000 0.919 136 D HN 0.346 nan 8.370 nan 0.000 0.526 137 L N 0.218 121.381 121.223 -0.101 0.000 2.492 137 L HA 0.107 4.447 4.340 0.000 0.000 0.223 137 L C 0.971 177.824 176.870 -0.028 0.000 1.132 137 L CA 0.384 55.166 54.840 -0.096 0.000 0.850 137 L CB 0.072 41.991 42.059 -0.233 0.000 0.966 137 L HN -0.122 nan 8.230 nan 0.000 0.454 138 L N -0.927 120.262 121.223 -0.057 0.000 2.331 138 L HA 0.589 4.929 4.340 0.000 0.000 0.268 138 L C 0.345 177.146 176.870 -0.115 0.000 1.015 138 L CA -0.864 53.933 54.840 -0.071 0.000 0.807 138 L CB 1.178 43.178 42.059 -0.100 0.000 1.293 138 L HN -0.188 nan 8.230 nan 0.000 0.451 139 A N 0.661 123.383 122.820 -0.164 0.000 2.404 139 A HA 0.298 4.618 4.320 0.000 0.000 0.273 139 A C -0.290 177.121 177.584 -0.288 0.000 1.144 139 A CA -0.202 51.714 52.037 -0.201 0.000 0.806 139 A CB -0.142 18.732 19.000 -0.210 0.000 1.080 139 A HN 0.710 nan 8.150 nan 0.000 0.509 140 Q N 2.236 121.890 119.800 -0.243 0.000 2.490 140 Q HA 0.410 4.750 4.340 0.000 0.000 0.226 140 Q C 0.601 176.398 176.000 -0.338 0.000 1.132 140 Q CA -0.134 55.514 55.803 -0.257 0.000 0.928 140 Q CB 1.164 29.809 28.738 -0.154 0.000 1.299 140 Q HN 0.839 nan 8.270 nan 0.000 0.528 141 G N 1.702 110.143 108.800 -0.597 0.000 2.477 141 G HA2 0.484 4.444 3.960 0.000 0.000 0.304 141 G HA3 0.484 4.444 3.960 0.000 0.000 0.304 141 G C -0.451 174.264 174.900 -0.309 0.000 1.175 141 G CA -0.505 44.140 45.100 -0.758 0.000 0.907 141 G HN 0.294 nan 8.290 nan 0.000 0.509 142 R N -0.492 119.991 120.500 -0.029 0.000 2.637 142 R HA 0.688 5.028 4.340 0.000 0.000 0.291 142 R C -0.373 176.172 176.300 0.408 0.000 0.963 142 R CA -0.411 55.794 56.100 0.175 0.000 0.901 142 R CB 1.807 32.162 30.300 0.091 0.000 1.160 142 R HN 0.631 nan 8.270 nan 0.000 0.457 143 T N -1.014 113.730 114.554 0.318 0.000 2.693 143 T HA 0.455 4.805 4.350 0.000 0.000 0.278 143 T C -0.260 174.508 174.700 0.114 0.000 0.994 143 T CA 0.025 62.261 62.100 0.227 0.000 1.033 143 T CB 0.951 69.928 68.868 0.181 0.000 1.342 143 T HN 0.551 nan 8.240 nan 0.000 0.538 144 S N -0.477 115.259 115.700 0.060 0.000 2.849 144 S HA 0.317 4.787 4.470 0.000 0.000 0.226 144 S C -0.082 174.526 174.600 0.012 0.000 0.809 144 S CA -0.229 57.993 58.200 0.037 0.000 1.324 144 S CB -0.265 62.956 63.200 0.035 0.000 1.275 144 S HN 0.585 nan 8.310 nan 0.000 0.585 145 S N 0.821 116.519 115.700 -0.003 0.000 2.801 145 S HA 0.605 5.075 4.470 0.000 0.000 0.312 145 S C 0.688 175.276 174.600 -0.019 0.000 1.112 145 S CA -0.239 57.948 58.200 -0.022 0.000 0.943 145 S CB 1.682 64.851 63.200 -0.051 0.000 1.269 145 S HN 0.300 nan 8.310 nan 0.000 0.558 146 N N -0.207 118.477 118.700 -0.027 0.000 2.409 146 N HA 0.386 5.126 4.740 0.000 0.000 0.174 146 N C -0.244 175.248 175.510 -0.030 0.000 1.037 146 N CA 0.821 53.859 53.050 -0.021 0.000 0.898 146 N CB 0.304 38.780 38.487 -0.019 0.000 1.010 146 N HN 0.673 nan 8.380 nan 0.000 0.445 147 A N -0.698 122.090 122.820 -0.053 0.000 2.557 147 A HA 0.628 4.948 4.320 0.000 0.000 0.292 147 A C -1.945 175.569 177.584 -0.117 0.000 1.139 147 A CA -0.711 51.286 52.037 -0.067 0.000 0.665 147 A CB 0.659 19.628 19.000 -0.051 0.000 1.285 147 A HN 0.069 nan 8.150 nan 0.000 0.433 148 L N 0.182 121.329 121.223 -0.127 0.000 2.381 148 L HA 0.603 4.943 4.340 0.000 0.000 0.268 148 L C -0.703 176.101 176.870 -0.109 0.000 0.997 148 L CA -0.397 54.339 54.840 -0.172 0.000 0.818 148 L CB 2.271 44.154 42.059 -0.294 0.000 1.310 148 L HN 0.784 nan 8.230 nan 0.000 0.416 149 E N 2.606 122.741 120.200 -0.107 0.000 2.235 149 E HA 0.338 4.688 4.350 0.000 0.000 0.252 149 E C -1.766 174.804 176.600 -0.051 0.000 0.886 149 E CA -0.573 55.755 56.400 -0.119 0.000 0.767 149 E CB 1.831 31.468 29.700 -0.106 0.000 1.205 149 E HN 0.418 nan 8.360 nan 0.000 0.421 150 Y N -0.076 120.188 120.300 -0.060 0.000 2.468 150 Y HA 0.656 5.206 4.550 0.000 0.000 0.342 150 Y C -0.415 175.466 175.900 -0.030 0.000 1.021 150 Y CA -1.491 56.568 58.100 -0.068 0.000 1.079 150 Y CB 0.847 39.248 38.460 -0.099 0.000 1.226 150 Y HN 0.111 nan 8.280 nan 0.000 0.460 151 V N 1.761 121.766 119.914 0.153 0.000 2.459 151 V HA 0.899 5.019 4.120 0.000 0.000 0.295 151 V C -0.677 175.543 176.094 0.210 0.000 1.029 151 V CA -0.950 61.429 62.300 0.131 0.000 0.874 151 V CB 1.059 32.940 31.823 0.098 0.000 0.985 151 V HN 1.043 nan 8.190 nan 0.000 0.438 152 R N 1.656 122.277 120.500 0.203 0.000 2.744 152 R HA 0.616 4.956 4.340 0.000 0.000 0.279 152 R C -0.488 175.834 176.300 0.037 0.000 0.977 152 R CA -0.678 55.510 56.100 0.147 0.000 0.906 152 R CB 1.742 32.144 30.300 0.170 0.000 1.197 152 R HN 0.833 nan 8.270 nan 0.000 0.463 153 E N 2.098 122.227 120.200 -0.118 0.000 2.366 153 E HA -0.037 4.313 4.350 0.000 0.000 0.266 153 E C -0.295 176.155 176.600 -0.249 0.000 1.015 153 E CA -0.114 56.010 56.400 -0.461 0.000 0.906 153 E CB 0.721 30.155 29.700 -0.443 0.000 0.979 153 E HN 0.632 nan 8.360 nan 0.000 0.443 154 E N 2.979 123.020 120.200 -0.265 0.000 2.041 154 E HA 0.050 4.400 4.350 0.000 0.000 0.202 154 E C -0.015 176.540 176.600 -0.075 0.000 0.945 154 E CA 0.521 56.856 56.400 -0.109 0.000 0.878 154 E CB 0.109 29.772 29.700 -0.060 0.000 0.886 154 E HN 0.358 nan 8.360 nan 0.000 0.487 155 V N 2.511 122.389 119.914 -0.060 0.000 2.347 155 V HA 0.209 4.329 4.120 0.000 0.000 0.280 155 V C -0.353 175.784 176.094 0.072 0.000 1.021 155 V CA -0.404 61.898 62.300 0.004 0.000 0.847 155 V CB 0.723 32.552 31.823 0.010 0.000 0.990 155 V HN 0.205 nan 8.190 nan 0.000 0.444 156 F N 4.234 124.128 119.950 -0.093 0.000 2.303 156 F HA 0.310 4.837 4.527 0.000 0.000 0.368 156 F C 0.712 176.488 175.800 -0.041 0.000 1.105 156 F CA -0.713 57.241 58.000 -0.076 0.000 1.153 156 F CB 0.624 39.578 39.000 -0.076 0.000 1.362 156 F HN 0.497 nan 8.300 nan 0.000 0.511 157 T N 4.043 118.683 114.554 0.143 0.000 3.182 157 T HA -0.034 4.316 4.350 0.000 0.000 0.274 157 T C 0.008 174.590 174.700 -0.196 0.000 0.997 157 T CA -0.139 61.931 62.100 -0.051 0.000 1.082 157 T CB -0.738 68.144 68.868 0.023 0.000 1.005 157 T HN 0.498 nan 8.240 nan 0.000 0.688 158 N N 3.029 121.380 118.700 -0.582 0.000 2.401 158 N HA 0.098 4.838 4.740 0.000 0.000 0.255 158 N C 0.449 175.804 175.510 -0.260 0.000 1.110 158 N CA -0.275 52.402 53.050 -0.621 0.000 0.949 158 N CB 0.368 38.263 38.487 -0.987 0.000 1.110 158 N HN 0.206 nan 8.380 nan 0.000 0.490 159 N N 2.059 120.684 118.700 -0.125 0.000 2.282 159 N HA 0.133 4.873 4.740 0.000 0.000 0.240 159 N C -0.644 174.841 175.510 -0.041 0.000 1.182 159 N CA -0.222 52.787 53.050 -0.069 0.000 0.874 159 N CB 0.719 39.185 38.487 -0.035 0.000 1.126 159 N HN 0.586 nan 8.380 nan 0.000 0.516 160 A N 0.610 123.405 122.820 -0.042 0.000 2.546 160 A HA 0.164 4.484 4.320 0.000 0.000 0.243 160 A C 0.272 177.845 177.584 -0.020 0.000 1.063 160 A CA 0.701 52.730 52.037 -0.014 0.000 0.757 160 A CB 0.372 19.371 19.000 -0.003 0.000 0.991 160 A HN 0.188 nan 8.150 nan 0.000 0.503 161 D N 0.465 120.860 120.400 -0.009 0.000 2.677 161 D HA 0.378 5.018 4.640 0.000 0.000 0.298 161 D C -1.240 175.058 176.300 -0.004 0.000 1.250 161 D CA -0.316 53.678 54.000 -0.010 0.000 0.888 161 D CB 1.888 42.681 40.800 -0.012 0.000 1.397 161 D HN 0.275 nan 8.370 nan 0.000 0.461 162 V N 1.484 121.395 119.914 -0.004 0.000 2.432 162 V HA 0.318 4.438 4.120 0.000 0.000 0.271 162 V C 0.195 176.289 176.094 -0.001 0.000 1.046 162 V CA -0.474 61.825 62.300 -0.002 0.000 0.945 162 V CB 1.047 32.869 31.823 -0.002 0.000 0.992 162 V HN 0.261 nan 8.190 nan 0.000 0.471 163 V N 4.400 124.315 119.914 0.001 0.000 2.483 163 V HA 0.698 4.819 4.120 0.000 0.000 0.295 163 V C 0.673 176.768 176.094 0.002 0.000 1.035 163 V CA -0.645 61.656 62.300 0.002 0.000 0.896 163 V CB 1.519 33.344 31.823 0.004 0.000 0.986 163 V HN 0.992 nan 8.190 nan 0.000 0.447 164 A N 3.059 125.880 122.820 0.001 0.000 2.366 164 A HA 0.345 4.665 4.320 0.000 0.000 0.249 164 A C 0.379 177.964 177.584 0.002 0.000 1.084 164 A CA -0.192 51.846 52.037 0.001 0.000 0.794 164 A CB 0.104 19.104 19.000 0.001 0.000 1.034 164 A HN 0.941 nan 8.150 nan 0.000 0.491 165 E N 0.744 120.945 120.200 0.002 0.000 2.413 165 E HA 0.118 4.468 4.350 0.000 0.000 0.263 165 E C 0.291 176.892 176.600 0.003 0.000 1.015 165 E CA 0.488 56.889 56.400 0.002 0.000 0.916 165 E CB 0.167 29.868 29.700 0.002 0.000 0.947 165 E HN 0.658 nan 8.360 nan 0.000 0.440 166 K N 0.140 120.542 120.400 0.003 0.000 3.071 166 K HA -0.253 4.067 4.320 0.000 0.000 0.262 166 K C -1.126 175.476 176.600 0.003 0.000 0.977 166 K CA 0.999 57.288 56.287 0.003 0.000 0.721 166 K CB -2.286 30.215 32.500 0.003 0.000 1.293 166 K HN 0.345 nan 8.250 nan 0.000 0.475 167 A N 0.637 123.459 122.820 0.003 0.000 2.384 167 A HA 0.679 4.999 4.320 0.000 0.000 0.312 167 A C -0.220 177.367 177.584 0.004 0.000 1.113 167 A CA -0.986 51.053 52.037 0.003 0.000 0.779 167 A CB 1.284 20.285 19.000 0.002 0.000 1.307 167 A HN 0.390 nan 8.150 nan 0.000 0.436 168 L N 1.030 122.255 121.223 0.004 0.000 2.490 168 L HA 0.198 4.538 4.340 0.000 0.000 0.274 168 L C 0.315 177.189 176.870 0.006 0.000 1.201 168 L CA 0.155 54.998 54.840 0.005 0.000 0.869 168 L CB 0.470 42.532 42.059 0.005 0.000 1.123 168 L HN 0.772 nan 8.230 nan 0.000 0.484 169 K N 4.481 124.886 120.400 0.008 0.000 2.098 169 K HA 0.411 4.731 4.320 0.000 0.000 0.257 169 K C -2.285 174.322 176.600 0.011 0.000 0.999 169 K CA -1.368 54.925 56.287 0.010 0.000 0.924 169 K CB 0.704 33.211 32.500 0.013 0.000 1.028 169 K HN 0.411 nan 8.250 nan 0.000 0.466 170 P HA 0.058 nan 4.420 nan 0.000 0.276 170 P C -1.376 175.936 177.300 0.020 0.000 1.230 170 P CA -0.266 62.840 63.100 0.010 0.000 0.776 170 P CB 0.723 32.425 31.700 0.004 0.000 0.888 171 E N 1.998 122.210 120.200 0.021 0.000 2.146 171 E HA 0.328 4.678 4.350 0.000 0.000 0.282 171 E C -0.836 175.790 176.600 0.042 0.000 0.989 171 E CA -0.391 56.028 56.400 0.032 0.000 0.799 171 E CB 0.556 30.273 29.700 0.028 0.000 1.088 171 E HN 0.316 nan 8.360 nan 0.000 0.397 172 S N 3.606 119.348 115.700 0.070 0.000 2.593 172 S HA 0.354 4.824 4.470 0.000 0.000 0.297 172 S C -0.840 173.842 174.600 0.137 0.000 1.112 172 S CA -0.828 57.437 58.200 0.108 0.000 1.043 172 S CB 1.461 64.763 63.200 0.171 0.000 1.054 172 S HN 0.591 nan 8.310 nan 0.000 0.516 173 D N 0.761 121.261 120.400 0.166 0.000 2.547 173 D HA 0.588 5.228 4.640 0.000 0.000 0.231 173 D C -1.283 175.148 176.300 0.218 0.000 1.099 173 D CA -0.386 53.707 54.000 0.155 0.000 0.901 173 D CB 1.623 42.483 40.800 0.101 0.000 1.478 173 D HN 0.403 nan 8.370 nan 0.000 0.471 174 I N 0.779 121.443 120.570 0.157 0.000 2.647 174 I HA 0.311 4.481 4.170 0.000 0.000 0.295 174 I C -0.301 175.875 176.117 0.099 0.000 1.078 174 I CA -0.573 60.784 61.300 0.096 0.000 1.048 174 I CB 2.501 40.512 38.000 0.019 0.000 1.239 174 I HN 0.120 nan 8.210 nan 0.000 0.421 175 T N 4.202 118.725 114.554 -0.053 0.000 2.887 175 T HA 0.708 5.058 4.350 0.000 0.000 0.288 175 T C -0.861 173.713 174.700 -0.209 0.000 1.021 175 T CA -0.407 61.702 62.100 0.015 0.000 1.000 175 T CB 1.521 70.398 68.868 0.014 0.000 1.034 175 T HN 0.173 nan 8.240 nan 0.000 0.467 176 F N 0.739 120.690 119.950 0.003 0.000 2.679 176 F HA 0.806 5.333 4.527 0.000 0.000 0.341 176 F C 0.399 176.194 175.800 -0.008 0.000 1.095 176 F CA -0.740 57.258 58.000 -0.004 0.000 1.004 176 F CB 1.984 40.975 39.000 -0.015 0.000 1.388 176 F HN 0.654 nan 8.300 nan 0.000 0.505 177 S N -0.043 115.775 115.700 0.196 0.000 2.552 177 S HA 0.406 4.876 4.470 0.000 0.000 0.272 177 S C -1.621 172.995 174.600 0.027 0.000 1.150 177 S CA -1.165 57.081 58.200 0.076 0.000 0.849 177 S CB 1.878 65.097 63.200 0.032 0.000 1.113 177 S HN 0.680 nan 8.310 nan 0.000 0.458 178 K N 1.719 122.098 120.400 -0.034 0.000 2.299 178 K HA 0.271 4.591 4.320 0.000 0.000 0.268 178 K C -0.783 175.698 176.600 -0.198 0.000 1.075 178 K CA -0.427 55.796 56.287 -0.107 0.000 0.936 178 K CB 0.506 32.956 32.500 -0.084 0.000 1.228 178 K HN 0.590 nan 8.250 nan 0.000 0.454 179 Q N 2.051 121.614 119.800 -0.394 0.000 2.243 179 Q HA 0.243 4.583 4.340 0.000 0.000 0.252 179 Q C -0.510 175.129 176.000 -0.602 0.000 0.909 179 Q CA -0.137 55.349 55.803 -0.529 0.000 0.922 179 Q CB 1.962 30.260 28.738 -0.732 0.000 1.215 179 Q HN 0.540 nan 8.270 nan 0.000 0.427 180 T N 0.877 115.250 114.554 -0.302 0.000 2.855 180 T HA 0.703 5.053 4.350 0.000 0.000 0.281 180 T C -0.754 173.915 174.700 -0.052 0.000 1.007 180 T CA -0.671 61.324 62.100 -0.176 0.000 1.009 180 T CB 1.481 70.287 68.868 -0.105 0.000 0.983 180 T HN 0.550 nan 8.240 nan 0.000 0.455 181 A N 3.568 126.389 122.820 0.002 0.000 2.409 181 A HA 0.570 4.890 4.320 0.000 0.000 0.300 181 A C -0.001 177.592 177.584 0.016 0.000 1.273 181 A CA -0.924 51.154 52.037 0.068 0.000 0.774 181 A CB 0.340 19.432 19.000 0.155 0.000 1.144 181 A HN 0.743 nan 8.150 nan 0.000 0.472 182 N N 0.731 119.443 118.700 0.019 0.000 2.503 182 N HA 0.276 5.016 4.740 0.000 0.000 0.267 182 N C -0.389 175.132 175.510 0.018 0.000 1.214 182 N CA -0.047 53.008 53.050 0.007 0.000 0.959 182 N CB 1.629 40.121 38.487 0.008 0.000 1.142 182 N HN 0.306 nan 8.380 nan 0.000 0.455 183 V N 2.795 122.715 119.914 0.011 0.000 2.364 183 V HA 0.172 4.292 4.120 0.000 0.000 0.272 183 V C 0.413 176.520 176.094 0.021 0.000 1.036 183 V CA -0.470 61.843 62.300 0.022 0.000 0.880 183 V CB 0.661 32.495 31.823 0.018 0.000 0.991 183 V HN 0.432 nan 8.190 nan 0.000 0.460 184 K N 2.723 123.138 120.400 0.025 0.000 2.139 184 K HA 0.663 4.983 4.320 0.000 0.000 0.243 184 K C -0.178 176.434 176.600 0.019 0.000 0.983 184 K CA -0.555 55.744 56.287 0.020 0.000 0.890 184 K CB 1.793 34.304 32.500 0.019 0.000 1.090 184 K HN 0.569 nan 8.250 nan 0.000 0.445 185 T N 1.480 116.044 114.554 0.017 0.000 2.807 185 T HA 0.593 4.943 4.350 0.000 0.000 0.279 185 T C 0.139 174.847 174.700 0.013 0.000 0.993 185 T CA -0.595 61.516 62.100 0.018 0.000 0.970 185 T CB 0.732 69.613 68.868 0.023 0.000 0.950 185 T HN 0.307 nan 8.240 nan 0.000 0.441 186 I N 2.422 122.996 120.570 0.006 0.000 2.433 186 I HA 0.839 5.009 4.170 0.000 0.000 0.292 186 I C 0.040 176.155 176.117 -0.002 0.000 1.001 186 I CA -0.756 60.535 61.300 -0.014 0.000 1.119 186 I CB 1.692 39.666 38.000 -0.044 0.000 1.289 186 I HN 0.822 nan 8.210 nan 0.000 0.438 187 A N 4.566 127.389 122.820 0.005 0.000 2.490 187 A HA 0.789 5.109 4.320 0.000 0.000 0.292 187 A C -1.608 176.075 177.584 0.165 0.000 1.047 187 A CA -0.605 51.480 52.037 0.080 0.000 0.632 187 A CB 1.567 20.643 19.000 0.127 0.000 1.323 187 A HN 0.991 nan 8.150 nan 0.000 0.448 188 H N -1.534 117.587 119.070 0.085 0.000 3.060 188 H HA 0.702 5.258 4.556 0.000 0.000 0.330 188 H C -1.375 174.040 175.328 0.145 0.000 1.305 188 H CA -0.975 55.117 56.048 0.073 0.000 1.209 188 H CB 0.998 30.734 29.762 -0.044 0.000 1.913 188 H HN 1.329 nan 8.280 nan 0.000 0.534 189 W N 1.170 122.463 121.300 -0.013 0.000 2.902 189 W HA 0.725 5.385 4.660 0.000 0.000 0.346 189 W C -2.085 174.363 176.519 -0.118 0.000 1.139 189 W CA -1.396 55.898 57.345 -0.085 0.000 1.139 189 W CB 1.105 30.553 29.460 -0.019 0.000 1.439 189 W HN 0.461 nan 8.180 nan 0.000 0.558 190 V N 2.218 122.173 119.914 0.068 0.000 2.655 190 V HA 0.173 4.293 4.120 0.000 0.000 0.301 190 V C -0.446 175.748 176.094 0.166 0.000 1.082 190 V CA -0.758 61.502 62.300 -0.066 0.000 0.899 190 V CB 1.580 33.320 31.823 -0.140 0.000 1.014 190 V HN 0.560 nan 8.190 nan 0.000 0.429 191 Q N 3.963 123.903 119.800 0.233 0.000 2.290 191 Q HA 0.887 5.227 4.340 0.000 0.000 0.259 191 Q C -0.497 175.573 176.000 0.118 0.000 0.941 191 Q CA -0.529 55.413 55.803 0.232 0.000 0.912 191 Q CB 2.452 31.391 28.738 0.336 0.000 1.244 191 Q HN 0.816 nan 8.270 nan 0.000 0.441 192 A N 2.220 125.092 122.820 0.088 0.000 2.350 192 A HA 0.634 4.954 4.320 0.000 0.000 0.318 192 A C -0.425 177.192 177.584 0.054 0.000 1.132 192 A CA -0.785 51.287 52.037 0.059 0.000 0.811 192 A CB 1.876 20.904 19.000 0.048 0.000 1.313 192 A HN 0.768 nan 8.150 nan 0.000 0.454 193 S N -0.416 115.308 115.700 0.040 0.000 2.549 193 S HA 0.084 4.554 4.470 0.000 0.000 0.283 193 S C 1.417 176.035 174.600 0.031 0.000 1.320 193 S CA -0.113 58.106 58.200 0.032 0.000 1.058 193 S CB 0.305 63.519 63.200 0.022 0.000 0.882 193 S HN 0.753 nan 8.310 nan 0.000 0.498 194 R N 2.493 123.009 120.500 0.027 0.000 2.105 194 R HA -0.156 4.184 4.340 0.000 0.000 0.239 194 R C 1.789 178.101 176.300 0.020 0.000 1.135 194 R CA 2.001 58.117 56.100 0.027 0.000 0.967 194 R CB -0.370 29.942 30.300 0.020 0.000 0.861 194 R HN 0.718 nan 8.270 nan 0.000 0.442 195 Q N 0.109 119.917 119.800 0.013 0.000 1.975 195 Q HA -0.149 4.191 4.340 0.000 0.000 0.205 195 Q C 2.187 178.195 176.000 0.012 0.000 0.990 195 Q CA 2.176 57.984 55.803 0.009 0.000 0.845 195 Q CB -0.598 28.143 28.738 0.005 0.000 0.913 195 Q HN 0.161 nan 8.270 nan 0.000 0.420 196 V N 0.448 120.371 119.914 0.014 0.000 2.277 196 V HA -0.373 3.747 4.120 0.000 0.000 0.253 196 V C 2.157 178.262 176.094 0.019 0.000 1.067 196 V CA 2.026 64.335 62.300 0.015 0.000 1.047 196 V CB -0.757 31.078 31.823 0.019 0.000 0.649 196 V HN 0.403 nan 8.190 nan 0.000 0.447 197 M N -0.275 119.340 119.600 0.025 0.000 2.086 197 M HA -0.139 4.341 4.480 0.000 0.000 0.261 197 M C 2.007 178.321 176.300 0.023 0.000 1.067 197 M CA 1.701 57.019 55.300 0.029 0.000 1.116 197 M CB -1.386 31.235 32.600 0.035 0.000 1.348 197 M HN 0.408 nan 8.290 nan 0.000 0.407 198 D N 0.390 120.802 120.400 0.020 0.000 2.183 198 D HA -0.108 4.532 4.640 0.000 0.000 0.203 198 D C 1.409 177.716 176.300 0.011 0.000 0.969 198 D CA 0.984 54.994 54.000 0.016 0.000 0.842 198 D CB -0.171 40.637 40.800 0.014 0.000 0.957 198 D HN 0.367 nan 8.370 nan 0.000 0.484 199 D N 0.324 120.729 120.400 0.008 0.000 2.317 199 D HA 0.038 4.678 4.640 0.000 0.000 0.211 199 D C 0.530 176.831 176.300 0.001 0.000 0.966 199 D CA 0.422 54.425 54.000 0.003 0.000 0.876 199 D CB 0.455 41.256 40.800 0.001 0.000 0.927 199 D HN 0.038 nan 8.370 nan 0.000 0.519 200 A N 1.027 123.850 122.820 0.004 0.000 3.030 200 A HA 0.434 4.754 4.320 0.000 0.000 0.335 200 A C -1.922 175.667 177.584 0.008 0.000 1.089 200 A CA -1.087 50.949 52.037 -0.001 0.000 0.807 200 A CB 1.145 20.141 19.000 -0.007 0.000 1.099 200 A HN -0.193 nan 8.150 nan 0.000 0.474 201 P HA -0.271 nan 4.420 nan 0.000 0.216 201 P C 1.955 179.269 177.300 0.023 0.000 1.153 201 P CA 1.890 65.000 63.100 0.016 0.000 0.858 201 P CB -0.161 31.546 31.700 0.011 0.000 0.789 202 M N -2.488 117.120 119.600 0.013 0.000 2.358 202 M HA -0.098 4.382 4.480 0.000 0.000 0.264 202 M C 1.797 178.127 176.300 0.050 0.000 1.064 202 M CA 1.686 56.997 55.300 0.018 0.000 1.093 202 M CB -1.208 31.382 32.600 -0.017 0.000 1.401 202 M HN -0.100 nan 8.290 nan 0.000 0.440 203 L N 1.442 122.693 121.223 0.047 0.000 2.017 203 L HA -0.179 4.161 4.340 0.000 0.000 0.208 203 L C 2.689 179.643 176.870 0.139 0.000 1.073 203 L CA 2.234 57.134 54.840 0.100 0.000 0.745 203 L CB -1.022 41.076 42.059 0.065 0.000 0.894 203 L HN 0.464 nan 8.230 nan 0.000 0.432 204 Q N 0.028 119.880 119.800 0.087 0.000 2.012 204 Q HA -0.276 4.064 4.340 0.000 0.000 0.211 204 Q C 2.332 178.379 176.000 0.078 0.000 1.009 204 Q CA 3.192 59.039 55.803 0.072 0.000 0.866 204 Q CB -0.827 27.942 28.738 0.052 0.000 0.945 204 Q HN 0.723 nan 8.270 nan 0.000 0.414 205 S N -1.086 114.663 115.700 0.081 0.000 2.419 205 S HA -0.206 4.264 4.470 0.000 0.000 0.235 205 S C 1.922 176.583 174.600 0.101 0.000 1.019 205 S CA 1.172 59.417 58.200 0.075 0.000 0.982 205 S CB -0.861 62.380 63.200 0.068 0.000 0.789 205 S HN 0.568 nan 8.310 nan 0.000 0.490 206 Y N 2.483 122.788 120.300 0.009 0.000 2.153 206 Y HA 0.074 4.624 4.550 0.000 0.000 0.289 206 Y C 2.019 177.926 175.900 0.012 0.000 1.127 206 Y CA 1.062 59.166 58.100 0.007 0.000 1.131 206 Y CB -0.559 37.902 38.460 0.002 0.000 0.995 206 Y HN 0.196 nan 8.280 nan 0.000 0.505 207 I N 0.712 121.277 120.570 -0.008 0.000 2.248 207 I HA -0.420 3.751 4.170 0.000 0.000 0.248 207 I C 1.989 178.038 176.117 -0.114 0.000 1.107 207 I CA 1.994 63.237 61.300 -0.095 0.000 1.373 207 I CB -0.687 37.319 38.000 0.011 0.000 1.055 207 I HN 0.406 nan 8.210 nan 0.000 0.418 208 N N 0.964 119.633 118.700 -0.052 0.000 2.025 208 N HA -0.196 4.544 4.740 0.000 0.000 0.194 208 N C 1.590 177.073 175.510 -0.046 0.000 1.044 208 N CA 1.381 54.415 53.050 -0.027 0.000 0.851 208 N CB -0.258 38.231 38.487 0.003 0.000 1.036 208 N HN 0.366 nan 8.380 nan 0.000 0.422 209 N N 0.825 119.478 118.700 -0.077 0.000 2.205 209 N HA -0.113 4.627 4.740 0.000 0.000 0.186 209 N C 1.521 176.974 175.510 -0.096 0.000 1.015 209 N CA 0.875 53.879 53.050 -0.077 0.000 0.862 209 N CB -0.080 38.355 38.487 -0.087 0.000 0.986 209 N HN 0.263 nan 8.380 nan 0.000 0.429 210 R N 0.337 120.712 120.500 -0.209 0.000 2.093 210 R HA 0.098 4.438 4.340 0.000 0.000 0.224 210 R C 2.011 178.322 176.300 0.018 0.000 1.101 210 R CA 0.276 56.287 56.100 -0.149 0.000 0.979 210 R CB -0.829 29.268 30.300 -0.337 0.000 0.877 210 R HN 0.167 nan 8.270 nan 0.000 0.441 211 L N 0.472 121.697 121.223 0.003 0.000 2.201 211 L HA -0.065 4.275 4.340 0.000 0.000 0.212 211 L C 2.290 179.283 176.870 0.206 0.000 1.105 211 L CA 1.370 56.284 54.840 0.123 0.000 0.775 211 L CB -0.487 41.576 42.059 0.006 0.000 0.913 211 L HN 0.066 nan 8.230 nan 0.000 0.440 212 M N -2.078 117.585 119.600 0.106 0.000 2.081 212 M HA -0.211 4.269 4.480 0.000 0.000 0.261 212 M C 2.389 178.732 176.300 0.071 0.000 1.075 212 M CA 1.614 56.962 55.300 0.080 0.000 1.133 212 M CB -1.388 31.249 32.600 0.061 0.000 1.330 212 M HN 0.226 nan 8.290 nan 0.000 0.414 213 Y N 1.377 121.666 120.300 -0.018 0.000 2.207 213 Y HA -0.127 4.423 4.550 0.000 0.000 0.287 213 Y C 2.224 178.109 175.900 -0.024 0.000 1.156 213 Y CA 1.800 59.884 58.100 -0.027 0.000 1.182 213 Y CB -0.796 37.641 38.460 -0.038 0.000 0.979 213 Y HN 0.236 nan 8.280 nan 0.000 0.521 214 G N 0.354 109.120 108.800 -0.057 0.000 2.402 214 G HA2 -0.255 3.705 3.960 0.000 0.000 0.216 214 G HA3 -0.255 3.705 3.960 0.000 0.000 0.216 214 G C 1.700 176.456 174.900 -0.240 0.000 1.162 214 G CA 0.901 45.925 45.100 -0.126 0.000 0.777 214 G HN 0.522 nan 8.290 nan 0.000 0.539 215 L N 0.629 121.728 121.223 -0.207 0.000 1.988 215 L HA 0.152 4.492 4.340 0.000 0.000 0.207 215 L C 3.133 179.883 176.870 -0.200 0.000 1.071 215 L CA 1.823 56.502 54.840 -0.268 0.000 0.744 215 L CB -0.363 41.598 42.059 -0.163 0.000 0.893 215 L HN 0.228 nan 8.230 nan 0.000 0.433 216 A N -0.127 122.600 122.820 -0.156 0.000 2.032 216 A HA -0.252 4.068 4.320 0.000 0.000 0.221 216 A C 2.281 179.746 177.584 -0.198 0.000 1.165 216 A CA 2.057 54.010 52.037 -0.140 0.000 0.645 216 A CB -0.994 17.952 19.000 -0.089 0.000 0.807 216 A HN 0.619 nan 8.150 nan 0.000 0.453 217 L N -0.857 120.177 121.223 -0.316 0.000 2.027 217 L HA -0.135 4.205 4.340 0.000 0.000 0.206 217 L C 2.378 179.120 176.870 -0.214 0.000 1.074 217 L CA 2.327 56.963 54.840 -0.341 0.000 0.745 217 L CB -0.179 41.565 42.059 -0.525 0.000 0.898 217 L HN 0.342 nan 8.230 nan 0.000 0.433 218 K N 0.107 120.386 120.400 -0.202 0.000 2.432 218 K HA -0.182 4.138 4.320 0.000 0.000 0.196 218 K C 1.859 178.389 176.600 -0.118 0.000 1.038 218 K CA 1.217 57.414 56.287 -0.150 0.000 0.986 218 K CB -0.053 32.350 32.500 -0.161 0.000 0.782 218 K HN 0.504 nan 8.250 nan 0.000 0.485 219 E N 0.551 120.678 120.200 -0.123 0.000 2.028 219 E HA -0.219 4.131 4.350 0.000 0.000 0.190 219 E C 1.745 178.299 176.600 -0.076 0.000 0.984 219 E CA 1.105 57.452 56.400 -0.089 0.000 0.800 219 E CB -0.108 29.541 29.700 -0.085 0.000 0.758 219 E HN 0.491 nan 8.360 nan 0.000 0.448 220 E N -0.428 119.718 120.200 -0.090 0.000 2.110 220 E HA -0.143 4.207 4.350 0.000 0.000 0.193 220 E C 1.927 178.486 176.600 -0.068 0.000 0.988 220 E CA 1.093 57.446 56.400 -0.079 0.000 0.804 220 E CB -0.315 29.331 29.700 -0.091 0.000 0.745 220 E HN 0.392 nan 8.360 nan 0.000 0.458 221 G N 0.090 108.844 108.800 -0.076 0.000 2.498 221 G HA2 -0.227 3.733 3.960 0.000 0.000 0.219 221 G HA3 -0.227 3.733 3.960 0.000 0.000 0.219 221 G C 1.473 176.346 174.900 -0.044 0.000 1.119 221 G CA 0.292 45.355 45.100 -0.062 0.000 0.766 221 G HN 0.168 nan 8.290 nan 0.000 0.552 222 Q N -0.256 119.519 119.800 -0.041 0.000 2.178 222 Q HA 0.206 4.546 4.340 0.000 0.000 0.195 222 Q C 2.843 178.841 176.000 -0.003 0.000 0.960 222 Q CA 0.180 55.970 55.803 -0.021 0.000 0.843 222 Q CB -0.450 28.275 28.738 -0.022 0.000 0.927 222 Q HN 0.463 nan 8.270 nan 0.000 0.487 223 L N 0.756 121.974 121.223 -0.009 0.000 2.089 223 L HA -0.246 4.094 4.340 0.000 0.000 0.213 223 L C 2.375 179.262 176.870 0.029 0.000 1.079 223 L CA 0.996 55.842 54.840 0.010 0.000 0.758 223 L CB -0.566 41.482 42.059 -0.019 0.000 0.891 223 L HN 0.175 nan 8.230 nan 0.000 0.433 224 L N -0.411 120.812 121.223 0.000 0.000 2.062 224 L HA 0.013 4.353 4.340 0.000 0.000 0.202 224 L C 1.409 178.279 176.870 0.000 0.000 1.079 224 L CA 1.714 56.554 54.840 0.000 0.000 0.755 224 L CB -0.275 41.768 42.059 -0.027 0.000 0.913 224 L HN 0.219 nan 8.230 nan 0.000 0.445 225 N N 0.533 119.227 118.700 -0.011 0.000 2.453 225 N HA 0.203 4.943 4.740 0.000 0.000 0.270 225 N C 0.082 175.587 175.510 -0.008 0.000 1.195 225 N CA 0.358 53.400 53.050 -0.014 0.000 0.902 225 N CB 0.215 38.689 38.487 -0.021 0.000 1.186 225 N HN 0.336 nan 8.380 nan 0.000 0.510 226 G N 0.559 109.363 108.800 0.006 0.000 2.299 226 G HA2 -0.112 3.848 3.960 0.000 0.000 0.256 226 G HA3 -0.112 3.848 3.960 0.000 0.000 0.256 226 G C 0.977 175.881 174.900 0.007 0.000 1.259 226 G CA -0.178 44.929 45.100 0.012 0.000 0.943 226 G HN 0.131 nan 8.290 nan 0.000 0.479 227 D N 2.434 122.836 120.400 0.002 0.000 2.106 227 D HA -0.129 4.511 4.640 0.000 0.000 0.191 227 D C 2.189 178.491 176.300 0.003 0.000 0.997 227 D CA 2.342 56.342 54.000 -0.000 0.000 0.834 227 D CB -0.142 40.658 40.800 -0.001 0.000 0.956 227 D HN 0.818 nan 8.370 nan 0.000 0.448 228 G N -0.739 108.068 108.800 0.013 0.000 2.308 228 G HA2 -0.242 3.718 3.960 0.000 0.000 0.221 228 G HA3 -0.242 3.718 3.960 0.000 0.000 0.221 228 G C 0.671 175.579 174.900 0.015 0.000 1.032 228 G CA 0.792 45.904 45.100 0.019 0.000 0.623 228 G HN 0.634 nan 8.290 nan 0.000 0.506 229 T N 0.599 115.158 114.554 0.008 0.000 2.849 229 T HA 0.591 4.941 4.350 0.000 0.000 0.284 229 T C 1.702 176.406 174.700 0.008 0.000 1.004 229 T CA 1.844 63.948 62.100 0.007 0.000 1.021 229 T CB 0.405 69.275 68.868 0.003 0.000 1.013 229 T HN 2.200 nan 8.240 nan 0.000 0.527 230 G N 3.106 111.910 108.800 0.007 0.000 2.629 230 G HA2 -0.275 3.685 3.960 0.000 0.000 0.313 230 G HA3 -0.275 3.685 3.960 0.000 0.000 0.313 230 G C 0.529 175.434 174.900 0.009 0.000 1.217 230 G CA 0.775 45.879 45.100 0.007 0.000 0.994 230 G HN 0.771 nan 8.290 nan 0.000 0.549 231 D N 1.777 122.183 120.400 0.010 0.000 2.379 231 D HA 0.073 4.713 4.640 0.000 0.000 0.208 231 D C 0.746 177.053 176.300 0.012 0.000 1.065 231 D CA -0.138 53.869 54.000 0.011 0.000 0.848 231 D CB -0.045 40.762 40.800 0.011 0.000 0.949 231 D HN 0.337 nan 8.370 nan 0.000 0.509 232 N N 1.494 120.200 118.700 0.011 0.000 2.453 232 N HA 0.086 4.826 4.740 0.000 0.000 0.253 232 N C 0.550 176.073 175.510 0.021 0.000 1.252 232 N CA 0.140 53.196 53.050 0.011 0.000 0.917 232 N CB 1.527 40.018 38.487 0.007 0.000 1.117 232 N HN 0.076 nan 8.380 nan 0.000 0.442 233 L N 0.595 121.834 121.223 0.026 0.000 2.466 233 L HA 0.136 4.476 4.340 0.000 0.000 0.257 233 L C 1.198 178.106 176.870 0.063 0.000 1.189 233 L CA -0.210 54.658 54.840 0.047 0.000 0.813 233 L CB 0.341 42.428 42.059 0.046 0.000 1.118 233 L HN 0.481 nan 8.230 nan 0.000 0.471 234 E N 0.757 121.021 120.200 0.105 0.000 1.861 234 E HA 0.187 4.537 4.350 0.000 0.000 0.263 234 E C 0.071 176.779 176.600 0.179 0.000 1.137 234 E CA -0.476 55.991 56.400 0.113 0.000 0.944 234 E CB 0.479 30.263 29.700 0.139 0.000 1.092 234 E HN 0.673 nan 8.360 nan 0.000 0.420 235 G N 2.668 111.525 108.800 0.095 0.000 2.554 235 G HA2 -0.047 3.913 3.960 0.000 0.000 0.238 235 G HA3 -0.047 3.913 3.960 0.000 0.000 0.238 235 G C 0.923 175.845 174.900 0.038 0.000 1.259 235 G CA -0.593 44.566 45.100 0.097 0.000 0.843 235 G HN 0.503 nan 8.290 nan 0.000 0.582 236 L N 1.434 122.717 121.223 0.099 0.000 2.021 236 L HA -0.209 4.131 4.340 0.000 0.000 0.215 236 L C 2.764 179.593 176.870 -0.068 0.000 1.074 236 L CA 1.680 56.544 54.840 0.040 0.000 0.760 236 L CB -0.644 41.511 42.059 0.159 0.000 0.889 236 L HN 0.560 nan 8.230 nan 0.000 0.433 237 N N -0.495 118.183 118.700 -0.037 0.000 2.149 237 N HA -0.216 4.524 4.740 0.000 0.000 0.188 237 N C 1.861 177.321 175.510 -0.083 0.000 1.019 237 N CA 1.045 54.057 53.050 -0.064 0.000 0.857 237 N CB -0.122 38.334 38.487 -0.052 0.000 0.997 237 N HN 0.219 nan 8.380 nan 0.000 0.426 238 K N 0.881 121.232 120.400 -0.082 0.000 2.366 238 K HA 0.096 4.416 4.320 0.000 0.000 0.198 238 K C 1.538 178.067 176.600 -0.119 0.000 1.044 238 K CA 0.330 56.569 56.287 -0.080 0.000 0.973 238 K CB 0.167 32.635 32.500 -0.054 0.000 0.767 238 K HN -0.064 nan 8.250 nan 0.000 0.475 239 V N 0.356 120.151 119.914 -0.198 0.000 2.581 239 V HA 0.261 4.381 4.120 0.000 0.000 0.240 239 V C 0.922 176.902 176.094 -0.190 0.000 1.054 239 V CA 0.461 62.603 62.300 -0.264 0.000 1.076 239 V CB -0.590 30.863 31.823 -0.617 0.000 0.748 239 V HN 0.309 nan 8.190 nan 0.000 0.474 240 A N 1.069 123.782 122.820 -0.177 0.000 2.613 240 A HA 0.139 4.459 4.320 0.000 0.000 0.230 240 A C 0.643 178.164 177.584 -0.105 0.000 1.051 240 A CA 0.704 52.660 52.037 -0.135 0.000 0.754 240 A CB -0.390 18.538 19.000 -0.121 0.000 0.979 240 A HN 0.448 nan 8.150 nan 0.000 0.510 241 T N 2.216 116.715 114.554 -0.092 0.000 2.869 241 T HA 0.490 4.840 4.350 0.000 0.000 0.295 241 T C 0.746 175.416 174.700 -0.051 0.000 0.987 241 T CA 0.350 62.410 62.100 -0.067 0.000 1.109 241 T CB 0.999 69.829 68.868 -0.064 0.000 0.932 241 T HN 1.174 nan 8.240 nan 0.000 0.518 242 A N 2.976 125.777 122.820 -0.032 0.000 2.483 242 A HA 0.270 4.590 4.320 0.000 0.000 0.238 242 A C -0.081 177.532 177.584 0.048 0.000 1.070 242 A CA -0.355 51.684 52.037 0.003 0.000 0.770 242 A CB -0.270 18.736 19.000 0.011 0.000 1.008 242 A HN 0.835 nan 8.150 nan 0.000 0.497 243 Y N 1.295 121.580 120.300 -0.025 0.000 2.497 243 Y HA 0.136 4.686 4.550 0.000 0.000 0.334 243 Y C 0.419 176.351 175.900 0.054 0.000 1.199 243 Y CA 0.120 58.246 58.100 0.043 0.000 1.425 243 Y CB 0.532 39.077 38.460 0.141 0.000 1.291 243 Y HN 0.683 nan 8.280 nan 0.000 0.562 244 D N 4.285 124.297 120.400 -0.648 0.000 2.352 244 D HA 0.055 4.695 4.640 0.000 0.000 0.245 244 D C 0.692 176.630 176.300 -0.603 0.000 1.224 244 D CA 0.232 53.942 54.000 -0.483 0.000 0.879 244 D CB 1.159 41.753 40.800 -0.343 0.000 1.057 244 D HN 0.827 nan 8.370 nan 0.000 0.491 245 T N 1.200 115.634 114.554 -0.201 0.000 2.849 245 T HA -0.196 4.154 4.350 0.000 0.000 0.270 245 T C 2.000 176.659 174.700 -0.067 0.000 1.066 245 T CA 1.598 63.687 62.100 -0.017 0.000 1.130 245 T CB -0.035 68.869 68.868 0.060 0.000 0.864 245 T HN 0.521 nan 8.240 nan 0.000 0.481 246 S N 1.964 117.594 115.700 -0.117 0.000 2.419 246 S HA -0.026 4.444 4.470 0.000 0.000 0.235 246 S C 1.957 176.476 174.600 -0.136 0.000 1.019 246 S CA 0.751 58.893 58.200 -0.096 0.000 0.982 246 S CB -0.842 62.309 63.200 -0.083 0.000 0.789 246 S HN 0.503 nan 8.310 nan 0.000 0.490 247 L N 1.141 122.225 121.223 -0.231 0.000 2.456 247 L HA 0.055 4.395 4.340 0.000 0.000 0.224 247 L C 0.285 176.895 176.870 -0.433 0.000 1.148 247 L CA 0.217 54.854 54.840 -0.339 0.000 0.825 247 L CB -0.770 41.045 42.059 -0.406 0.000 0.937 247 L HN 0.282 nan 8.230 nan 0.000 0.450 248 N N 1.413 120.011 118.700 -0.171 0.000 2.442 248 N HA 0.311 5.051 4.740 0.000 0.000 0.265 248 N C -0.112 175.383 175.510 -0.026 0.000 1.138 248 N CA 0.172 53.196 53.050 -0.044 0.000 0.956 248 N CB 1.307 39.848 38.487 0.091 0.000 1.067 248 N HN 0.053 nan 8.380 nan 0.000 0.474 249 A N 1.338 124.169 122.820 0.019 0.000 2.311 249 A HA 0.553 4.873 4.320 0.000 0.000 0.334 249 A C 0.262 177.872 177.584 0.044 0.000 1.139 249 A CA -0.784 51.272 52.037 0.031 0.000 0.830 249 A CB 0.346 19.375 19.000 0.049 0.000 1.234 249 A HN 0.593 nan 8.150 nan 0.000 0.483 250 T N -0.647 113.924 114.554 0.029 0.000 2.871 250 T HA 0.432 4.782 4.350 0.000 0.000 0.296 250 T C 0.983 175.699 174.700 0.027 0.000 0.998 250 T CA 0.556 62.671 62.100 0.025 0.000 1.162 250 T CB 0.230 69.108 68.868 0.016 0.000 0.947 250 T HN 2.455 nan 8.240 nan 0.000 0.536 251 G N 2.438 111.252 108.800 0.024 0.000 2.248 251 G HA2 -0.145 3.815 3.960 0.000 0.000 0.252 251 G HA3 -0.145 3.815 3.960 0.000 0.000 0.252 251 G C -0.501 174.415 174.900 0.027 0.000 1.085 251 G CA -0.335 44.776 45.100 0.018 0.000 0.845 251 G HN 0.885 nan 8.290 nan 0.000 0.494 252 D N 0.407 120.828 120.400 0.036 0.000 2.181 252 D HA 0.643 5.283 4.640 0.000 0.000 0.248 252 D C 1.162 177.461 176.300 -0.000 0.000 1.020 252 D CA 0.615 54.643 54.000 0.047 0.000 0.891 252 D CB 1.568 42.436 40.800 0.113 0.000 1.187 252 D HN 0.403 nan 8.370 nan 0.000 0.443 253 T N -1.434 113.112 114.554 -0.013 0.000 2.862 253 T HA 0.345 4.695 4.350 0.000 0.000 0.276 253 T C 1.290 175.910 174.700 -0.133 0.000 0.974 253 T CA -0.626 61.439 62.100 -0.059 0.000 0.966 253 T CB 1.443 70.295 68.868 -0.027 0.000 1.072 253 T HN 0.223 nan 8.240 nan 0.000 0.538 254 R N 0.034 120.393 120.500 -0.236 0.000 2.120 254 R HA -0.014 4.326 4.340 0.000 0.000 0.234 254 R C 2.651 178.770 176.300 -0.302 0.000 1.123 254 R CA 1.213 57.017 56.100 -0.494 0.000 0.975 254 R CB -0.789 29.144 30.300 -0.611 0.000 0.866 254 R HN 0.812 nan 8.270 nan 0.000 0.446 255 A N 1.044 123.823 122.820 -0.067 0.000 1.969 255 A HA -0.169 4.151 4.320 0.000 0.000 0.218 255 A C 1.628 179.342 177.584 0.218 0.000 1.169 255 A CA 1.368 53.493 52.037 0.148 0.000 0.635 255 A CB -0.233 18.902 19.000 0.226 0.000 0.810 255 A HN 0.212 nan 8.150 nan 0.000 0.445 256 D N 0.041 120.485 120.400 0.074 0.000 2.097 256 D HA -0.117 4.523 4.640 0.000 0.000 0.197 256 D C 1.929 178.137 176.300 -0.153 0.000 0.984 256 D CA 1.415 55.392 54.000 -0.038 0.000 0.826 256 D CB -0.156 40.633 40.800 -0.019 0.000 0.973 256 D HN 0.508 nan 8.370 nan 0.000 0.460 257 I N 1.282 121.843 120.570 -0.014 0.000 2.163 257 I HA -0.273 3.897 4.170 0.000 0.000 0.243 257 I C 2.529 178.680 176.117 0.058 0.000 1.085 257 I CA 0.907 62.256 61.300 0.082 0.000 1.347 257 I CB -0.285 37.580 38.000 -0.225 0.000 1.044 257 I HN -0.007 nan 8.210 nan 0.000 0.408 258 I N 0.947 121.518 120.570 0.003 0.000 2.208 258 I HA -0.299 3.871 4.170 0.000 0.000 0.245 258 I C 2.840 179.040 176.117 0.138 0.000 1.097 258 I CA 1.357 62.749 61.300 0.153 0.000 1.363 258 I CB -0.566 37.582 38.000 0.247 0.000 1.051 258 I HN 0.205 nan 8.210 nan 0.000 0.413 259 A N 0.261 123.047 122.820 -0.057 0.000 1.933 259 A HA -0.239 4.081 4.320 0.000 0.000 0.218 259 A C 2.189 179.655 177.584 -0.197 0.000 1.175 259 A CA 1.584 53.331 52.037 -0.484 0.000 0.628 259 A CB -0.859 17.557 19.000 -0.972 0.000 0.814 259 A HN 0.416 nan 8.150 nan 0.000 0.444 260 H N -0.277 118.837 119.070 0.072 0.000 2.353 260 H HA -0.044 4.512 4.556 0.000 0.000 0.300 260 H C 2.602 178.147 175.328 0.361 0.000 1.090 260 H CA 1.415 57.609 56.048 0.244 0.000 1.327 260 H CB -0.722 29.276 29.762 0.394 0.000 1.383 260 H HN 0.519 nan 8.280 nan 0.000 0.508 261 A N 1.330 124.476 122.820 0.543 0.000 1.883 261 A HA -0.147 4.173 4.320 0.000 0.000 0.217 261 A C 2.685 180.425 177.584 0.260 0.000 1.186 261 A CA 1.504 53.825 52.037 0.474 0.000 0.624 261 A CB -0.933 18.375 19.000 0.513 0.000 0.822 261 A HN 0.330 nan 8.150 nan 0.000 0.444 262 I N -1.654 119.038 120.570 0.203 0.000 2.248 262 I HA -0.310 3.860 4.170 0.000 0.000 0.248 262 I C 2.507 178.692 176.117 0.114 0.000 1.107 262 I CA 2.028 63.406 61.300 0.130 0.000 1.373 262 I CB -0.477 37.568 38.000 0.076 0.000 1.055 262 I HN 0.615 nan 8.210 nan 0.000 0.418 263 Y N 1.643 121.974 120.300 0.052 0.000 2.184 263 Y HA -0.265 4.285 4.550 0.000 0.000 0.290 263 Y C 2.638 178.570 175.900 0.054 0.000 1.129 263 Y CA 1.693 59.816 58.100 0.039 0.000 1.144 263 Y CB -0.704 37.779 38.460 0.039 0.000 0.995 263 Y HN 0.124 nan 8.280 nan 0.000 0.513 264 Q N -0.142 119.469 119.800 -0.315 0.000 2.248 264 Q HA -0.172 4.168 4.340 0.000 0.000 0.208 264 Q C 1.966 177.802 176.000 -0.273 0.000 0.984 264 Q CA 2.083 57.658 55.803 -0.380 0.000 0.875 264 Q CB -0.157 28.535 28.738 -0.077 0.000 0.910 264 Q HN 0.489 nan 8.270 nan 0.000 0.433 265 V N -0.178 119.646 119.914 -0.150 0.000 2.358 265 V HA -0.222 3.898 4.120 0.000 0.000 0.246 265 V C 2.117 178.161 176.094 -0.083 0.000 1.047 265 V CA 2.103 64.352 62.300 -0.086 0.000 1.035 265 V CB -0.799 31.007 31.823 -0.028 0.000 0.658 265 V HN 0.427 nan 8.190 nan 0.000 0.452 266 T N -0.576 113.901 114.554 -0.128 0.000 2.929 266 T HA -0.210 4.140 4.350 0.000 0.000 0.271 266 T C 1.606 176.228 174.700 -0.130 0.000 1.085 266 T CA 1.177 63.227 62.100 -0.083 0.000 1.125 266 T CB -0.288 68.568 68.868 -0.019 0.000 0.874 266 T HN 0.559 nan 8.240 nan 0.000 0.494 267 E N 1.413 121.442 120.200 -0.286 0.000 2.520 267 E HA -0.042 4.308 4.350 0.000 0.000 0.201 267 E C 1.188 177.742 176.600 -0.076 0.000 1.122 267 E CA 0.406 56.678 56.400 -0.213 0.000 0.896 267 E CB 0.032 29.544 29.700 -0.314 0.000 0.891 267 E HN 0.571 nan 8.360 nan 0.000 0.533 268 S N -0.635 115.057 115.700 -0.014 0.000 2.900 268 S HA 0.105 4.575 4.470 0.000 0.000 0.253 268 S C -0.012 174.713 174.600 0.209 0.000 1.029 268 S CA -0.463 57.789 58.200 0.085 0.000 1.096 268 S CB 0.488 63.732 63.200 0.073 0.000 1.067 268 S HN 0.167 nan 8.310 nan 0.000 0.610 269 E N -0.105 120.143 120.200 0.081 0.000 2.637 269 E HA -0.178 4.172 4.350 0.000 0.000 0.265 269 E C -1.067 175.426 176.600 -0.178 0.000 1.073 269 E CA 0.833 57.217 56.400 -0.027 0.000 0.778 269 E CB -2.278 27.385 29.700 -0.062 0.000 1.362 269 E HN 0.702 nan 8.360 nan 0.000 0.413 270 F N 0.265 120.197 119.950 -0.029 0.000 2.547 270 F HA 0.279 4.806 4.527 0.000 0.000 0.316 270 F C 0.640 176.426 175.800 -0.023 0.000 1.121 270 F CA -0.561 57.425 58.000 -0.024 0.000 0.911 270 F CB 1.499 40.478 39.000 -0.034 0.000 1.179 270 F HN -0.143 nan 8.300 nan 0.000 0.443 271 S N 2.285 118.063 115.700 0.130 0.000 2.548 271 S HA 0.713 5.183 4.470 0.000 0.000 0.277 271 S C 0.127 174.795 174.600 0.114 0.000 1.315 271 S CA -0.862 57.395 58.200 0.096 0.000 1.050 271 S CB 1.217 64.456 63.200 0.065 0.000 0.918 271 S HN 0.842 nan 8.310 nan 0.000 0.497 272 A N 2.014 124.888 122.820 0.090 0.000 2.386 272 A HA 0.518 4.838 4.320 0.000 0.000 0.246 272 A C 1.215 178.870 177.584 0.119 0.000 1.089 272 A CA -0.038 52.050 52.037 0.084 0.000 0.790 272 A CB 0.341 19.401 19.000 0.099 0.000 1.042 272 A HN 1.008 nan 8.150 nan 0.000 0.497 273 S N -0.427 115.372 115.700 0.165 0.000 2.691 273 S HA 0.490 4.960 4.470 0.000 0.000 0.241 273 S C 0.722 175.456 174.600 0.224 0.000 1.077 273 S CA 0.988 59.315 58.200 0.211 0.000 0.900 273 S CB -0.010 63.361 63.200 0.286 0.000 0.805 273 S HN 1.765 nan 8.310 nan 0.000 0.529 274 G N 0.248 109.252 108.800 0.339 0.000 2.600 274 G HA2 0.577 4.537 3.960 0.000 0.000 0.293 274 G HA3 0.577 4.537 3.960 0.000 0.000 0.293 274 G C -1.940 173.122 174.900 0.270 0.000 1.408 274 G CA -0.778 44.446 45.100 0.206 0.000 0.782 274 G HN 0.300 nan 8.290 nan 0.000 0.482 275 I N 0.228 120.864 120.570 0.111 0.000 2.433 275 I HA 0.499 4.669 4.170 0.000 0.000 0.292 275 I C -0.567 175.547 176.117 -0.005 0.000 1.001 275 I CA -1.128 60.250 61.300 0.131 0.000 1.119 275 I CB 2.235 40.318 38.000 0.138 0.000 1.289 275 I HN 0.117 nan 8.210 nan 0.000 0.438 276 V N 7.426 127.367 119.914 0.045 0.000 2.409 276 V HA 0.572 4.692 4.120 0.000 0.000 0.291 276 V C -0.225 175.896 176.094 0.044 0.000 1.020 276 V CA -0.365 61.912 62.300 -0.038 0.000 0.848 276 V CB 1.563 33.331 31.823 -0.093 0.000 0.990 276 V HN 0.485 nan 8.190 nan 0.000 0.430 277 L N 3.265 124.488 121.223 0.001 0.000 2.415 277 L HA 0.576 4.916 4.340 0.000 0.000 0.256 277 L C -0.233 176.662 176.870 0.042 0.000 1.010 277 L CA -0.695 54.182 54.840 0.063 0.000 0.826 277 L CB 2.088 44.236 42.059 0.149 0.000 1.405 277 L HN 0.481 nan 8.230 nan 0.000 0.410 278 N N 1.557 120.296 118.700 0.066 0.000 2.470 278 N HA 0.176 4.916 4.740 0.000 0.000 0.268 278 N C -2.004 173.590 175.510 0.140 0.000 1.136 278 N CA -1.524 51.566 53.050 0.067 0.000 0.961 278 N CB 1.790 40.307 38.487 0.050 0.000 1.067 278 N HN 0.285 nan 8.380 nan 0.000 0.468 279 P HA -0.204 nan 4.420 nan 0.000 0.218 279 P C 1.360 178.802 177.300 0.237 0.000 1.152 279 P CA 1.133 64.367 63.100 0.223 0.000 0.857 279 P CB 0.272 32.052 31.700 0.134 0.000 0.787 280 R N -0.072 120.522 120.500 0.156 0.000 2.080 280 R HA -0.153 4.187 4.340 0.000 0.000 0.236 280 R C 1.746 178.157 176.300 0.185 0.000 1.137 280 R CA 1.895 58.080 56.100 0.142 0.000 0.943 280 R CB -1.232 29.127 30.300 0.098 0.000 0.846 280 R HN 0.279 nan 8.270 nan 0.000 0.431 281 D N -0.662 119.854 120.400 0.194 0.000 2.123 281 D HA -0.215 4.425 4.640 0.000 0.000 0.200 281 D C 1.724 178.168 176.300 0.240 0.000 0.976 281 D CA 0.761 54.897 54.000 0.227 0.000 0.831 281 D CB -0.542 40.416 40.800 0.264 0.000 0.974 281 D HN 0.435 nan 8.370 nan 0.000 0.469 282 W N 1.932 123.282 121.300 0.083 0.000 2.325 282 W HA -0.287 4.373 4.660 0.000 0.000 0.299 282 W C 2.128 178.640 176.519 -0.012 0.000 1.215 282 W CA 1.509 58.864 57.345 0.018 0.000 1.244 282 W CB -0.366 29.090 29.460 -0.007 0.000 1.140 282 W HN 0.109 nan 8.180 nan 0.000 0.523 283 H N 1.419 120.350 119.070 -0.233 0.000 2.267 283 H HA -0.173 4.383 4.556 0.000 0.000 0.297 283 H C 1.842 176.999 175.328 -0.286 0.000 1.080 283 H CA 2.712 58.562 56.048 -0.330 0.000 1.278 283 H CB -0.773 28.950 29.762 -0.065 0.000 1.365 283 H HN -0.034 nan 8.280 nan 0.000 0.489 284 N N 0.108 118.698 118.700 -0.184 0.000 2.588 284 N HA -0.097 4.643 4.740 0.000 0.000 0.190 284 N C 1.682 177.050 175.510 -0.237 0.000 1.094 284 N CA 1.030 53.962 53.050 -0.196 0.000 0.921 284 N CB -0.064 38.402 38.487 -0.036 0.000 0.959 284 N HN 0.531 nan 8.380 nan 0.000 0.448 285 I N -0.137 120.231 120.570 -0.337 0.000 2.556 285 I HA -0.014 4.156 4.170 0.000 0.000 0.251 285 I C 2.061 177.839 176.117 -0.565 0.000 1.105 285 I CA 0.339 61.426 61.300 -0.356 0.000 1.436 285 I CB -0.209 37.617 38.000 -0.291 0.000 1.139 285 I HN -0.001 nan 8.210 nan 0.000 0.438 286 A N 0.979 123.213 122.820 -0.976 0.000 2.076 286 A HA -0.083 4.237 4.320 0.000 0.000 0.220 286 A C 1.885 179.275 177.584 -0.324 0.000 1.160 286 A CA 1.126 52.525 52.037 -1.062 0.000 0.653 286 A CB -0.722 17.588 19.000 -1.150 0.000 0.801 286 A HN 0.439 nan 8.150 nan 0.000 0.455 287 L N 0.245 121.319 121.223 -0.249 0.000 2.737 287 L HA 0.252 4.592 4.340 0.000 0.000 0.236 287 L C -0.305 176.539 176.870 -0.044 0.000 1.219 287 L CA -0.411 54.440 54.840 0.019 0.000 1.021 287 L CB -0.470 41.541 42.059 -0.081 0.000 1.291 287 L HN 0.260 nan 8.230 nan 0.000 0.470 288 L N 0.961 122.175 121.223 -0.014 0.000 2.371 288 L HA 0.269 4.609 4.340 0.000 0.000 0.272 288 L C 0.090 176.881 176.870 -0.132 0.000 1.124 288 L CA 0.111 54.920 54.840 -0.052 0.000 0.816 288 L CB 0.881 42.961 42.059 0.036 0.000 1.129 288 L HN 0.221 nan 8.230 nan 0.000 0.448 289 K N 0.881 121.160 120.400 -0.200 0.000 2.395 289 K HA 0.406 4.726 4.320 0.000 0.000 0.247 289 K C -1.243 175.271 176.600 -0.143 0.000 0.973 289 K CA -1.015 55.122 56.287 -0.249 0.000 0.828 289 K CB 1.799 34.078 32.500 -0.368 0.000 1.272 289 K HN 0.519 nan 8.250 nan 0.000 0.439 290 D N -0.420 119.908 120.400 -0.120 0.000 2.451 290 D HA 0.059 4.699 4.640 0.000 0.000 0.259 290 D C 0.494 176.749 176.300 -0.075 0.000 1.201 290 D CA -0.587 53.365 54.000 -0.081 0.000 1.028 290 D CB 0.371 41.132 40.800 -0.065 0.000 1.095 290 D HN 0.305 nan 8.370 nan 0.000 0.539 291 N N -0.196 118.472 118.700 -0.054 0.000 2.513 291 N HA -0.121 4.619 4.740 0.000 0.000 0.187 291 N C 0.771 176.255 175.510 -0.044 0.000 1.056 291 N CA 0.672 53.695 53.050 -0.045 0.000 0.907 291 N CB 0.096 38.563 38.487 -0.032 0.000 0.954 291 N HN 0.456 nan 8.380 nan 0.000 0.445 292 E N -0.729 119.442 120.200 -0.047 0.000 2.216 292 E HA 0.097 4.447 4.350 0.000 0.000 0.192 292 E C 1.404 177.974 176.600 -0.050 0.000 0.973 292 E CA 0.610 56.986 56.400 -0.040 0.000 0.851 292 E CB 0.237 29.919 29.700 -0.031 0.000 0.804 292 E HN 0.383 nan 8.360 nan 0.000 0.477 293 G N 1.450 110.204 108.800 -0.078 0.000 2.227 293 G HA2 -0.184 3.776 3.960 0.000 0.000 0.168 293 G HA3 -0.184 3.776 3.960 0.000 0.000 0.168 293 G C 0.115 174.935 174.900 -0.133 0.000 1.006 293 G CA -0.435 44.599 45.100 -0.110 0.000 0.684 293 G HN 0.085 nan 8.290 nan 0.000 0.489 294 R N -0.265 120.182 120.500 -0.088 0.000 2.490 294 R HA 0.510 4.850 4.340 0.000 0.000 0.278 294 R C -0.519 175.737 176.300 -0.075 0.000 1.069 294 R CA -0.536 55.552 56.100 -0.020 0.000 1.080 294 R CB 0.603 30.908 30.300 0.008 0.000 1.030 294 R HN 0.196 nan 8.270 nan 0.000 0.491 295 Y N 2.603 122.897 120.300 -0.009 0.000 2.436 295 Y HA 0.008 4.558 4.550 0.000 0.000 0.336 295 Y C 1.576 177.471 175.900 -0.007 0.000 1.049 295 Y CA -0.324 57.782 58.100 0.010 0.000 1.294 295 Y CB 0.486 38.966 38.460 0.033 0.000 1.179 295 Y HN 0.459 nan 8.280 nan 0.000 0.520 296 I N 1.943 122.558 120.570 0.075 0.000 2.567 296 I HA -0.277 3.893 4.170 0.000 0.000 0.257 296 I C 1.132 177.075 176.117 -0.291 0.000 1.184 296 I CA 1.549 62.767 61.300 -0.137 0.000 1.451 296 I CB -0.998 36.857 38.000 -0.240 0.000 1.089 296 I HN 0.584 nan 8.210 nan 0.000 0.441 297 F N -0.100 119.854 119.950 0.007 0.000 2.536 297 F HA 0.306 4.833 4.527 0.000 0.000 0.278 297 F C 2.404 178.216 175.800 0.021 0.000 0.945 297 F CA 0.661 58.652 58.000 -0.016 0.000 1.244 297 F CB -1.169 37.790 39.000 -0.067 0.000 1.118 297 F HN -0.072 nan 8.300 nan 0.000 0.725 298 G N -0.819 108.143 108.800 0.269 0.000 2.670 298 G HA2 0.346 4.306 3.960 0.000 0.000 0.219 298 G HA3 0.346 4.306 3.960 0.000 0.000 0.219 298 G C 0.750 175.674 174.900 0.040 0.000 1.342 298 G CA 0.493 45.664 45.100 0.119 0.000 0.902 298 G HN 0.783 nan 8.290 nan 0.000 0.553 299 G N 0.091 108.853 108.800 -0.064 0.000 2.756 299 G HA2 0.023 3.983 3.960 0.000 0.000 0.272 299 G HA3 0.023 3.983 3.960 0.000 0.000 0.272 299 G C -1.418 173.401 174.900 -0.134 0.000 1.128 299 G CA -0.133 44.950 45.100 -0.029 0.000 1.145 299 G HN 0.500 nan 8.290 nan 0.000 0.545 300 P HA -0.201 nan 4.420 nan 0.000 0.018 300 P C 0.936 178.159 177.300 -0.129 0.000 0.626 300 P CA 1.865 64.818 63.100 -0.245 0.000 1.030 300 P CB -0.270 31.299 31.700 -0.218 0.000 1.896 301 Q N -1.201 118.545 119.800 -0.090 0.000 2.534 301 Q HA 0.500 4.840 4.340 0.000 0.000 0.252 301 Q C 0.279 176.262 176.000 -0.028 0.000 0.850 301 Q CA 1.078 56.853 55.803 -0.046 0.000 0.974 301 Q CB 0.945 29.671 28.738 -0.021 0.000 1.205 301 Q HN 0.247 nan 8.270 nan 0.000 0.593 302 A N -0.469 122.350 122.820 -0.003 0.000 2.566 302 A HA 0.463 4.783 4.320 0.000 0.000 0.297 302 A C -1.608 176.063 177.584 0.146 0.000 1.059 302 A CA -0.631 51.437 52.037 0.051 0.000 0.691 302 A CB 0.411 19.445 19.000 0.057 0.000 1.282 302 A HN 0.258 nan 8.150 nan 0.000 0.401 303 F N 2.067 122.007 119.950 -0.016 0.000 2.543 303 F HA 0.218 4.745 4.527 0.000 0.000 0.375 303 F C 1.498 177.317 175.800 0.032 0.000 1.075 303 F CA 0.272 58.269 58.000 -0.005 0.000 1.225 303 F CB 0.939 39.946 39.000 0.011 0.000 1.099 303 F HN 0.698 nan 8.300 nan 0.000 0.561 304 T N 4.063 118.705 114.554 0.147 0.000 2.932 304 T HA 0.073 4.423 4.350 0.000 0.000 0.312 304 T C 0.235 174.952 174.700 0.027 0.000 1.071 304 T CA -0.694 61.457 62.100 0.085 0.000 1.128 304 T CB 0.407 69.359 68.868 0.140 0.000 0.984 304 T HN 0.710 nan 8.240 nan 0.000 0.549 305 S N 4.109 119.861 115.700 0.087 0.000 2.600 305 S HA 0.221 4.691 4.470 0.000 0.000 0.265 305 S C 0.405 175.075 174.600 0.115 0.000 1.325 305 S CA -0.859 57.385 58.200 0.073 0.000 1.002 305 S CB 0.340 63.578 63.200 0.063 0.000 0.921 305 S HN 0.748 nan 8.310 nan 0.000 0.554 306 N N 1.374 120.098 118.700 0.040 0.000 3.178 306 N HA 0.318 5.058 4.740 0.000 0.000 0.300 306 N C -0.889 174.565 175.510 -0.094 0.000 1.242 306 N CA 0.258 53.262 53.050 -0.077 0.000 1.192 306 N CB -0.728 37.633 38.487 -0.211 0.000 1.463 306 N HN 0.565 nan 8.380 nan 0.000 0.539 307 I N 0.714 121.304 120.570 0.033 0.000 2.656 307 I HA 0.381 4.551 4.170 0.000 0.000 0.292 307 I C -0.625 175.576 176.117 0.140 0.000 1.144 307 I CA -0.494 60.837 61.300 0.050 0.000 1.038 307 I CB 2.448 40.485 38.000 0.062 0.000 1.244 307 I HN -0.014 nan 8.210 nan 0.000 0.420 308 M N 5.864 125.538 119.600 0.123 0.000 2.277 308 M HA 0.277 4.757 4.480 0.000 0.000 0.282 308 M C -1.515 174.904 176.300 0.199 0.000 1.074 308 M CA -0.088 55.294 55.300 0.137 0.000 0.954 308 M CB 1.597 34.339 32.600 0.237 0.000 1.672 308 M HN 0.714 nan 8.290 nan 0.000 0.471 309 W N 3.821 125.207 121.300 0.144 0.000 5.121 309 W HA -0.213 4.447 4.660 0.000 0.000 0.372 309 W C 1.097 177.665 176.519 0.082 0.000 1.394 309 W CA 1.070 58.473 57.345 0.097 0.000 0.885 309 W CB -2.039 27.481 29.460 0.100 0.000 2.520 309 W HN 1.177 nan 8.180 nan 0.000 1.455 310 G N -1.461 107.467 108.800 0.214 0.000 2.245 310 G HA2 -0.350 3.610 3.960 0.000 0.000 0.264 310 G HA3 -0.350 3.610 3.960 0.000 0.000 0.264 310 G C 0.173 175.157 174.900 0.141 0.000 0.985 310 G CA 0.357 45.550 45.100 0.156 0.000 0.625 310 G HN 0.373 nan 8.290 nan 0.000 0.536 311 L N 1.330 122.657 121.223 0.174 0.000 2.309 311 L HA 0.454 4.794 4.340 0.000 0.000 0.282 311 L C -2.147 174.774 176.870 0.086 0.000 1.036 311 L CA -2.290 52.633 54.840 0.139 0.000 0.806 311 L CB 1.701 43.867 42.059 0.179 0.000 1.220 311 L HN -0.149 nan 8.230 nan 0.000 0.429 312 P HA 0.043 nan 4.420 nan 0.000 0.268 312 P C -0.745 176.507 177.300 -0.079 0.000 1.204 312 P CA -0.117 62.969 63.100 -0.023 0.000 0.768 312 P CB 0.772 32.458 31.700 -0.025 0.000 0.842 313 V N 4.529 124.326 119.914 -0.195 0.000 2.539 313 V HA 0.283 4.403 4.120 0.000 0.000 0.292 313 V C 0.246 176.115 176.094 -0.376 0.000 1.045 313 V CA -0.427 61.660 62.300 -0.354 0.000 0.945 313 V CB 1.875 33.240 31.823 -0.764 0.000 0.993 313 V HN 0.199 nan 8.190 nan 0.000 0.464 314 V N 6.324 126.039 119.914 -0.332 0.000 2.325 314 V HA 0.368 4.488 4.120 0.000 0.000 0.280 314 V C -2.640 173.291 176.094 -0.273 0.000 1.016 314 V CA -1.508 60.623 62.300 -0.281 0.000 0.818 314 V CB 1.565 33.247 31.823 -0.235 0.000 1.019 314 V HN 0.790 nan 8.190 nan 0.000 0.434 315 P HA 0.493 nan 4.420 nan 0.000 0.298 315 P C -0.508 176.732 177.300 -0.099 0.000 1.365 315 P CA -0.172 62.809 63.100 -0.197 0.000 0.835 315 P CB 1.174 32.726 31.700 -0.248 0.000 0.948 316 T N -0.747 113.768 114.554 -0.065 0.000 2.912 316 T HA 0.371 4.721 4.350 0.000 0.000 0.299 316 T C 0.702 175.390 174.700 -0.020 0.000 1.052 316 T CA -0.970 61.105 62.100 -0.043 0.000 0.996 316 T CB 1.777 70.608 68.868 -0.063 0.000 1.070 316 T HN 0.062 nan 8.240 nan 0.000 0.465 317 K N 0.829 121.225 120.400 -0.007 0.000 2.442 317 K HA 0.045 4.365 4.320 0.000 0.000 0.198 317 K C 2.258 178.849 176.600 -0.014 0.000 1.042 317 K CA 0.823 57.110 56.287 -0.000 0.000 0.958 317 K CB -0.297 32.208 32.500 0.008 0.000 0.766 317 K HN 0.727 nan 8.250 nan 0.000 0.474 318 A N 1.236 124.039 122.820 -0.029 0.000 1.933 318 A HA -0.155 4.165 4.320 0.000 0.000 0.218 318 A C 1.362 178.925 177.584 -0.035 0.000 1.175 318 A CA 0.855 52.868 52.037 -0.040 0.000 0.628 318 A CB -0.171 18.796 19.000 -0.055 0.000 0.814 318 A HN 0.238 nan 8.150 nan 0.000 0.444 319 Q N 0.072 119.853 119.800 -0.032 0.000 2.314 319 Q HA 0.548 4.888 4.340 0.000 0.000 0.258 319 Q C -0.015 175.976 176.000 -0.016 0.000 0.954 319 Q CA 0.366 56.154 55.803 -0.027 0.000 0.890 319 Q CB 0.811 29.535 28.738 -0.024 0.000 1.210 319 Q HN 0.484 nan 8.270 nan 0.000 0.410 320 A N 3.123 125.931 122.820 -0.020 0.000 2.386 320 A HA 0.566 4.886 4.320 0.000 0.000 0.246 320 A C -0.305 177.272 177.584 -0.011 0.000 1.089 320 A CA 0.103 52.131 52.037 -0.015 0.000 0.790 320 A CB -0.082 18.906 19.000 -0.020 0.000 1.042 320 A HN 0.938 nan 8.150 nan 0.000 0.497 321 A N 0.046 122.866 122.820 -0.000 0.000 2.404 321 A HA 0.528 4.848 4.320 0.000 0.000 0.273 321 A C 1.450 179.031 177.584 -0.006 0.000 1.144 321 A CA 0.617 52.660 52.037 0.010 0.000 0.806 321 A CB -0.827 18.188 19.000 0.026 0.000 1.080 321 A HN 2.694 nan 8.150 nan 0.000 0.509 322 G N 2.343 111.120 108.800 -0.039 0.000 2.258 322 G HA2 -0.214 3.746 3.960 0.000 0.000 0.233 322 G HA3 -0.214 3.746 3.960 0.000 0.000 0.233 322 G C 0.547 175.315 174.900 -0.221 0.000 1.006 322 G CA 0.374 45.417 45.100 -0.095 0.000 0.620 322 G HN 1.092 nan 8.290 nan 0.000 0.511 323 T N 1.488 115.970 114.554 -0.119 0.000 2.913 323 T HA 0.627 4.977 4.350 0.000 0.000 0.287 323 T C -0.293 174.384 174.700 -0.038 0.000 1.008 323 T CA 0.764 62.815 62.100 -0.082 0.000 1.067 323 T CB 1.068 69.896 68.868 -0.067 0.000 0.996 323 T HN 1.128 nan 8.240 nan 0.000 0.513 324 F N -1.247 118.545 119.950 -0.263 0.000 2.641 324 F HA 0.727 5.254 4.527 0.000 0.000 0.308 324 F C -0.949 174.827 175.800 -0.039 0.000 1.105 324 F CA -0.969 56.927 58.000 -0.173 0.000 0.964 324 F CB 1.356 40.206 39.000 -0.249 0.000 1.294 324 F HN 0.391 nan 8.300 nan 0.000 0.442 325 T N 2.668 117.233 114.554 0.019 0.000 2.886 325 T HA 0.713 5.063 4.350 0.000 0.000 0.292 325 T C -1.305 173.565 174.700 0.283 0.000 1.012 325 T CA -0.705 61.417 62.100 0.035 0.000 0.982 325 T CB 1.972 70.908 68.868 0.113 0.000 1.018 325 T HN 0.643 nan 8.240 nan 0.000 0.451 326 V N 1.396 121.450 119.914 0.233 0.000 2.841 326 V HA 1.010 5.130 4.120 0.000 0.000 0.310 326 V C 0.307 176.366 176.094 -0.059 0.000 1.090 326 V CA -0.402 62.065 62.300 0.278 0.000 0.930 326 V CB 1.937 33.918 31.823 0.264 0.000 1.014 326 V HN 1.261 nan 8.190 nan 0.000 0.425 327 G N 1.845 110.487 108.800 -0.265 0.000 2.317 327 G HA2 0.490 4.450 3.960 0.000 0.000 0.293 327 G HA3 0.490 4.450 3.960 0.000 0.000 0.293 327 G C -0.232 174.337 174.900 -0.552 0.000 1.287 327 G CA -0.011 44.741 45.100 -0.580 0.000 0.850 327 G HN 1.148 nan 8.290 nan 0.000 0.515 328 G N -0.184 108.365 108.800 -0.418 0.000 4.198 328 G HA2 0.476 4.436 3.960 0.000 0.000 0.282 328 G HA3 0.476 4.436 3.960 0.000 0.000 0.282 328 G C 0.942 175.746 174.900 -0.159 0.000 1.262 328 G CA -0.141 44.869 45.100 -0.150 0.000 1.473 328 G HN 0.411 nan 8.290 nan 0.000 0.624 329 F N 1.477 121.412 119.950 -0.024 0.000 2.082 329 F HA -0.281 4.246 4.527 0.000 0.000 0.298 329 F C 2.529 178.286 175.800 -0.072 0.000 1.091 329 F CA 1.645 59.614 58.000 -0.051 0.000 1.230 329 F CB -0.134 38.840 39.000 -0.044 0.000 0.983 329 F HN 0.444 nan 8.300 nan 0.000 0.485 330 D N -0.473 120.020 120.400 0.155 0.000 2.400 330 D HA -0.187 4.453 4.640 0.000 0.000 0.242 330 D C 1.441 177.751 176.300 0.016 0.000 1.077 330 D CA 0.955 54.989 54.000 0.057 0.000 0.943 330 D CB -0.194 40.643 40.800 0.062 0.000 0.882 330 D HN 0.544 nan 8.370 nan 0.000 0.529 331 M N -1.659 117.934 119.600 -0.012 0.000 1.893 331 M HA 0.238 4.718 4.480 0.000 0.000 0.389 331 M C 1.103 177.339 176.300 -0.107 0.000 0.807 331 M CA 0.262 55.550 55.300 -0.020 0.000 1.178 331 M CB 0.619 33.251 32.600 0.054 0.000 2.351 331 M HN -0.028 nan 8.290 nan 0.000 0.819 332 A N 0.178 122.895 122.820 -0.170 0.000 2.072 332 A HA 0.425 4.745 4.320 0.000 0.000 0.216 332 A C 0.715 178.153 177.584 -0.244 0.000 1.156 332 A CA 0.826 52.730 52.037 -0.221 0.000 0.701 332 A CB 0.094 18.941 19.000 -0.255 0.000 0.816 332 A HN 0.381 nan 8.150 nan 0.000 0.458 333 S N -1.978 113.537 115.700 -0.309 0.000 2.638 333 S HA 0.611 5.081 4.470 0.000 0.000 0.274 333 S C -0.974 173.298 174.600 -0.547 0.000 1.157 333 S CA -0.647 57.245 58.200 -0.515 0.000 0.826 333 S CB 1.714 64.727 63.200 -0.312 0.000 1.139 333 S HN 0.471 nan 8.310 nan 0.000 0.474 334 Q N 1.005 120.429 119.800 -0.627 0.000 2.309 334 Q HA 0.612 4.952 4.340 0.000 0.000 0.273 334 Q C -2.132 173.652 176.000 -0.360 0.000 1.040 334 Q CA -0.564 54.949 55.803 -0.483 0.000 0.834 334 Q CB 1.697 30.128 28.738 -0.512 0.000 1.345 334 Q HN 0.502 nan 8.270 nan 0.000 0.414 335 V N 3.238 122.936 119.914 -0.360 0.000 2.407 335 V HA 0.438 4.558 4.120 0.000 0.000 0.278 335 V C -1.059 174.854 176.094 -0.302 0.000 1.037 335 V CA -0.287 61.889 62.300 -0.208 0.000 0.900 335 V CB 0.679 32.413 31.823 -0.147 0.000 0.983 335 V HN 0.667 nan 8.190 nan 0.000 0.459 336 W N 2.607 123.880 121.300 -0.045 0.000 2.417 336 W HA 0.492 5.152 4.660 0.000 0.000 0.315 336 W C -0.148 176.364 176.519 -0.012 0.000 1.045 336 W CA -0.628 56.708 57.345 -0.015 0.000 1.221 336 W CB 1.011 30.474 29.460 0.006 0.000 1.309 336 W HN 0.461 nan 8.180 nan 0.000 0.453 337 D N 3.024 123.525 120.400 0.168 0.000 2.317 337 D HA 0.117 4.757 4.640 0.000 0.000 0.234 337 D C 1.133 177.503 176.300 0.117 0.000 1.112 337 D CA -0.343 53.719 54.000 0.103 0.000 0.840 337 D CB 2.004 42.829 40.800 0.043 0.000 1.078 337 D HN 0.307 nan 8.370 nan 0.000 0.486 338 R N 2.940 123.497 120.500 0.094 0.000 2.090 338 R HA 0.157 4.497 4.340 0.000 0.000 0.219 338 R C 0.302 176.633 176.300 0.053 0.000 1.100 338 R CA 0.884 57.028 56.100 0.074 0.000 0.991 338 R CB 0.298 30.632 30.300 0.058 0.000 0.893 338 R HN 0.477 nan 8.270 nan 0.000 0.443 339 M N 1.321 120.947 119.600 0.044 0.000 2.267 339 M HA 0.303 4.783 4.480 0.000 0.000 0.289 339 M C -1.574 174.744 176.300 0.029 0.000 1.043 339 M CA -0.760 54.560 55.300 0.034 0.000 0.928 339 M CB 1.828 34.445 32.600 0.030 0.000 1.613 339 M HN 0.059 nan 8.290 nan 0.000 0.450 340 D N 2.777 123.192 120.400 0.025 0.000 2.361 340 D HA 0.225 4.865 4.640 0.000 0.000 0.239 340 D C -0.036 176.276 176.300 0.020 0.000 1.200 340 D CA 0.112 54.123 54.000 0.019 0.000 0.915 340 D CB 0.950 41.760 40.800 0.016 0.000 1.170 340 D HN 0.762 nan 8.370 nan 0.000 0.444 341 A N 1.308 124.138 122.820 0.017 0.000 2.473 341 A HA 0.320 4.640 4.320 0.000 0.000 0.282 341 A C 0.116 177.717 177.584 0.028 0.000 1.163 341 A CA 0.211 52.262 52.037 0.023 0.000 0.827 341 A CB -0.242 18.769 19.000 0.018 0.000 1.098 341 A HN 0.379 nan 8.150 nan 0.000 0.515 342 T N 1.753 116.328 114.554 0.034 0.000 2.887 342 T HA 0.553 4.903 4.350 0.000 0.000 0.288 342 T C -0.556 174.170 174.700 0.043 0.000 1.021 342 T CA -0.438 61.682 62.100 0.034 0.000 1.000 342 T CB 1.706 70.591 68.868 0.029 0.000 1.034 342 T HN 0.373 nan 8.240 nan 0.000 0.467 343 V N 2.732 122.669 119.914 0.038 0.000 2.407 343 V HA 0.435 4.555 4.120 0.000 0.000 0.291 343 V C -0.206 175.910 176.094 0.035 0.000 1.018 343 V CA -0.733 61.592 62.300 0.042 0.000 0.842 343 V CB 1.431 33.276 31.823 0.037 0.000 0.996 343 V HN 0.838 nan 8.190 nan 0.000 0.426 344 E N 2.981 123.203 120.200 0.038 0.000 2.207 344 E HA 0.703 5.053 4.350 0.000 0.000 0.270 344 E C -1.379 175.240 176.600 0.032 0.000 0.927 344 E CA -0.757 55.661 56.400 0.029 0.000 0.799 344 E CB 2.881 32.594 29.700 0.023 0.000 1.172 344 E HN 0.431 nan 8.360 nan 0.000 0.404 345 V N 1.728 121.658 119.914 0.027 0.000 2.495 345 V HA 0.378 4.498 4.120 0.000 0.000 0.298 345 V C -0.373 175.733 176.094 0.021 0.000 1.031 345 V CA -0.559 61.759 62.300 0.030 0.000 0.871 345 V CB 1.706 33.548 31.823 0.033 0.000 0.988 345 V HN 0.576 nan 8.190 nan 0.000 0.432 346 S N 3.898 119.611 115.700 0.020 0.000 2.502 346 S HA 0.514 4.984 4.470 0.000 0.000 0.304 346 S C 0.432 175.045 174.600 0.022 0.000 1.097 346 S CA -0.666 57.538 58.200 0.007 0.000 1.045 346 S CB 1.557 64.748 63.200 -0.016 0.000 1.019 346 S HN 0.802 nan 8.310 nan 0.000 0.481 347 R N 2.629 123.146 120.500 0.027 0.000 2.335 347 R HA 0.275 4.615 4.340 0.000 0.000 0.210 347 R C 0.476 176.825 176.300 0.080 0.000 0.892 347 R CA 0.435 56.575 56.100 0.067 0.000 1.048 347 R CB 0.176 30.528 30.300 0.086 0.000 1.067 347 R HN 0.717 nan 8.270 nan 0.000 0.524 348 E N 0.486 120.689 120.200 0.005 0.000 2.481 348 E HA -0.021 4.329 4.350 0.000 0.000 0.198 348 E C -0.671 175.916 176.600 -0.022 0.000 1.027 348 E CA -0.223 56.154 56.400 -0.038 0.000 0.900 348 E CB 0.326 29.939 29.700 -0.144 0.000 0.993 348 E HN 0.169 nan 8.360 nan 0.000 0.482 349 D N 2.301 122.689 120.400 -0.020 0.000 2.502 349 D HA -0.114 4.526 4.640 0.000 0.000 0.249 349 D C 0.911 177.189 176.300 -0.037 0.000 1.188 349 D CA 0.524 54.492 54.000 -0.052 0.000 0.890 349 D CB 0.329 41.079 40.800 -0.082 0.000 1.140 349 D HN 0.196 nan 8.370 nan 0.000 0.505 350 R N 2.783 123.255 120.500 -0.046 0.000 3.731 350 R HA -0.349 3.991 4.340 0.000 0.000 0.488 350 R C 0.369 176.679 176.300 0.017 0.000 0.241 350 R CA 1.828 57.911 56.100 -0.027 0.000 1.531 350 R CB -1.741 28.528 30.300 -0.051 0.000 0.923 350 R HN 0.561 nan 8.270 nan 0.000 0.596 351 D N 0.836 121.250 120.400 0.023 0.000 2.370 351 D HA 0.095 4.735 4.640 0.000 0.000 0.230 351 D C 0.438 176.780 176.300 0.070 0.000 1.143 351 D CA 0.098 54.130 54.000 0.053 0.000 0.834 351 D CB -0.222 40.598 40.800 0.035 0.000 0.944 351 D HN 0.411 nan 8.370 nan 0.000 0.504 352 N N -0.174 118.572 118.700 0.077 0.000 2.381 352 N HA -0.044 4.696 4.740 0.000 0.000 0.182 352 N C 0.787 176.384 175.510 0.145 0.000 1.025 352 N CA 0.365 53.468 53.050 0.089 0.000 0.888 352 N CB -0.334 38.197 38.487 0.073 0.000 0.965 352 N HN 0.206 nan 8.380 nan 0.000 0.438 353 F N 0.504 120.451 119.950 -0.004 0.000 2.187 353 F HA 0.014 4.541 4.527 0.000 0.000 0.295 353 F C 1.852 177.653 175.800 0.001 0.000 1.091 353 F CA 0.740 58.739 58.000 -0.002 0.000 1.308 353 F CB -0.275 38.722 39.000 -0.005 0.000 1.030 353 F HN -0.186 nan 8.300 nan 0.000 0.487 354 V N -0.084 119.832 119.914 0.002 0.000 2.719 354 V HA -0.158 3.962 4.120 0.000 0.000 0.252 354 V C 1.796 177.845 176.094 -0.076 0.000 1.065 354 V CA 1.478 63.724 62.300 -0.091 0.000 1.086 354 V CB -0.585 31.235 31.823 -0.005 0.000 0.700 354 V HN 0.185 nan 8.190 nan 0.000 0.467 355 K N 0.005 120.388 120.400 -0.027 0.000 2.387 355 K HA 0.182 4.502 4.320 0.000 0.000 0.198 355 K C 0.092 176.679 176.600 -0.022 0.000 1.022 355 K CA -0.148 56.129 56.287 -0.017 0.000 1.128 355 K CB 0.050 32.557 32.500 0.012 0.000 0.853 355 K HN 0.365 nan 8.250 nan 0.000 0.523 356 N N 1.419 120.089 118.700 -0.049 0.000 2.714 356 N HA -0.209 4.531 4.740 0.000 0.000 0.253 356 N C -0.569 174.945 175.510 0.007 0.000 1.024 356 N CA 0.893 53.919 53.050 -0.040 0.000 0.726 356 N CB -0.584 37.871 38.487 -0.053 0.000 0.908 356 N HN 0.209 nan 8.380 nan 0.000 0.542 357 M N 0.376 119.996 119.600 0.033 0.000 2.758 357 M HA 0.754 5.234 4.480 0.000 0.000 0.281 357 M C -0.900 175.440 176.300 0.067 0.000 1.082 357 M CA -0.688 54.644 55.300 0.052 0.000 0.866 357 M CB 1.429 34.066 32.600 0.061 0.000 1.662 357 M HN 0.201 nan 8.290 nan 0.000 0.515 358 L N -0.024 121.243 121.223 0.074 0.000 2.847 358 L HA 0.439 4.779 4.340 0.000 0.000 0.261 358 L C -1.675 175.247 176.870 0.087 0.000 0.926 358 L CA -0.118 54.766 54.840 0.074 0.000 1.010 358 L CB 1.847 43.944 42.059 0.065 0.000 1.538 358 L HN 0.668 nan 8.230 nan 0.000 0.465 359 T N 5.692 120.295 114.554 0.081 0.000 2.837 359 T HA 0.624 4.974 4.350 0.000 0.000 0.285 359 T C -0.233 174.527 174.700 0.100 0.000 0.984 359 T CA -0.164 62.005 62.100 0.116 0.000 1.049 359 T CB 1.220 70.123 68.868 0.058 0.000 0.947 359 T HN 0.366 nan 8.240 nan 0.000 0.472 360 I N 3.670 124.320 120.570 0.134 0.000 2.418 360 I HA 0.405 4.575 4.170 0.000 0.000 0.287 360 I C -0.850 175.339 176.117 0.120 0.000 1.008 360 I CA -0.914 60.441 61.300 0.092 0.000 1.104 360 I CB 1.615 39.648 38.000 0.054 0.000 1.264 360 I HN 0.310 nan 8.210 nan 0.000 0.438 361 L N 7.113 128.396 121.223 0.101 0.000 2.334 361 L HA 0.633 4.973 4.340 0.000 0.000 0.272 361 L C -0.913 176.017 176.870 0.101 0.000 1.020 361 L CA -0.150 54.767 54.840 0.128 0.000 0.812 361 L CB 1.787 43.907 42.059 0.102 0.000 1.264 361 L HN 0.765 nan 8.230 nan 0.000 0.439 362 C N 5.333 124.720 119.300 0.145 0.000 2.949 362 C HA 0.571 5.031 4.460 0.000 0.000 0.306 362 C C -0.461 174.630 174.990 0.168 0.000 1.045 362 C CA -0.418 58.689 59.018 0.149 0.000 1.414 362 C CB -0.450 27.399 27.740 0.182 0.000 1.854 362 C HN 0.966 nan 8.230 nan 0.000 0.487 363 E N 3.149 123.412 120.200 0.105 0.000 2.243 363 E HA 0.794 5.144 4.350 0.000 0.000 0.260 363 E C -0.902 175.728 176.600 0.049 0.000 0.985 363 E CA -0.590 55.857 56.400 0.079 0.000 0.858 363 E CB 2.148 31.889 29.700 0.068 0.000 1.210 363 E HN 0.685 nan 8.360 nan 0.000 0.411 364 E N 0.336 120.557 120.200 0.034 0.000 2.400 364 E HA 0.243 4.593 4.350 0.000 0.000 0.285 364 E C -1.552 175.061 176.600 0.021 0.000 1.005 364 E CA -0.709 55.704 56.400 0.023 0.000 0.816 364 E CB 1.700 31.406 29.700 0.009 0.000 1.220 364 E HN 0.528 nan 8.360 nan 0.000 0.426 365 R N 3.697 124.212 120.500 0.025 0.000 2.393 365 R HA 0.541 4.881 4.340 0.000 0.000 0.315 365 R C -0.486 175.836 176.300 0.038 0.000 0.952 365 R CA -0.584 55.534 56.100 0.030 0.000 0.842 365 R CB 1.236 31.555 30.300 0.032 0.000 1.163 365 R HN 0.380 nan 8.270 nan 0.000 0.450 366 L N 1.077 122.322 121.223 0.037 0.000 2.260 366 L HA 0.906 5.246 4.340 0.000 0.000 0.265 366 L C -0.454 176.457 176.870 0.068 0.000 1.015 366 L CA -1.174 53.696 54.840 0.050 0.000 0.826 366 L CB 2.104 44.179 42.059 0.026 0.000 1.373 366 L HN 0.717 nan 8.230 nan 0.000 0.450 367 A N 1.760 124.639 122.820 0.098 0.000 2.512 367 A HA 0.524 4.844 4.320 0.000 0.000 0.290 367 A C -1.834 175.840 177.584 0.150 0.000 1.041 367 A CA -0.332 51.775 52.037 0.116 0.000 0.911 367 A CB 1.059 20.137 19.000 0.129 0.000 1.407 367 A HN 0.405 nan 8.150 nan 0.000 0.398 368 L N 2.697 123.964 121.223 0.074 0.000 2.282 368 L HA 0.851 5.191 4.340 0.000 0.000 0.288 368 L C 0.246 177.086 176.870 -0.050 0.000 1.033 368 L CA 0.055 54.884 54.840 -0.017 0.000 0.807 368 L CB 1.260 43.274 42.059 -0.074 0.000 1.209 368 L HN 1.053 nan 8.230 nan 0.000 0.423 369 A N 4.261 127.017 122.820 -0.106 0.000 2.330 369 A HA 0.607 4.927 4.320 0.000 0.000 0.327 369 A C -0.941 176.359 177.584 -0.472 0.000 1.155 369 A CA -0.516 51.477 52.037 -0.072 0.000 0.803 369 A CB 0.469 19.592 19.000 0.204 0.000 1.208 369 A HN 0.774 nan 8.150 nan 0.000 0.477 370 H N 3.327 122.399 119.070 0.003 0.000 2.697 370 H HA 0.212 4.768 4.556 0.000 0.000 0.270 370 H C -0.037 175.297 175.328 0.009 0.000 1.188 370 H CA -0.019 55.992 56.048 -0.062 0.000 1.322 370 H CB 0.284 30.060 29.762 0.024 0.000 1.405 370 H HN 0.870 nan 8.280 nan 0.000 0.502 371 Y N 1.622 121.810 120.300 -0.186 0.000 2.092 371 Y HA -0.045 4.505 4.550 0.000 0.000 0.282 371 Y C 1.001 176.824 175.900 -0.128 0.000 1.126 371 Y CA 0.400 58.328 58.100 -0.286 0.000 1.111 371 Y CB 0.385 38.671 38.460 -0.290 0.000 0.987 371 Y HN 0.043 nan 8.280 nan 0.000 0.489 372 R N 0.734 121.243 120.500 0.014 0.000 2.335 372 R HA 0.191 4.531 4.340 0.000 0.000 0.302 372 R C -2.459 173.783 176.300 -0.097 0.000 1.147 372 R CA -1.547 54.499 56.100 -0.089 0.000 1.111 372 R CB 0.906 31.038 30.300 -0.280 0.000 1.122 372 R HN 0.105 nan 8.270 nan 0.000 0.557 373 P HA -0.067 nan 4.420 nan 0.000 0.223 373 P C 0.754 177.994 177.300 -0.100 0.000 1.151 373 P CA 1.033 64.088 63.100 -0.075 0.000 0.787 373 P CB 0.421 32.090 31.700 -0.051 0.000 0.788 374 T N -0.983 113.517 114.554 -0.089 0.000 3.035 374 T HA -0.011 4.339 4.350 0.000 0.000 0.268 374 T C 1.594 176.228 174.700 -0.111 0.000 1.109 374 T CA 1.185 63.235 62.100 -0.085 0.000 1.119 374 T CB -0.475 68.359 68.868 -0.055 0.000 0.900 374 T HN 0.069 nan 8.240 nan 0.000 0.503 375 A N 0.772 123.496 122.820 -0.160 0.000 2.370 375 A HA 0.492 4.812 4.320 0.000 0.000 0.238 375 A C 0.476 177.912 177.584 -0.247 0.000 1.289 375 A CA -0.155 51.767 52.037 -0.192 0.000 0.885 375 A CB -0.314 18.514 19.000 -0.287 0.000 0.961 375 A HN 0.493 nan 8.150 nan 0.000 0.499 376 I N -0.122 120.319 120.570 -0.215 0.000 2.619 376 I HA 0.490 4.660 4.170 0.000 0.000 0.292 376 I C -1.159 174.866 176.117 -0.154 0.000 1.100 376 I CA -0.699 60.451 61.300 -0.250 0.000 1.043 376 I CB 2.267 40.123 38.000 -0.240 0.000 1.239 376 I HN -0.012 nan 8.210 nan 0.000 0.420 377 I N 5.163 125.656 120.570 -0.128 0.000 2.647 377 I HA 0.478 4.648 4.170 0.000 0.000 0.295 377 I C -0.620 175.382 176.117 -0.191 0.000 1.078 377 I CA -0.552 60.692 61.300 -0.093 0.000 1.048 377 I CB 2.376 40.380 38.000 0.007 0.000 1.239 377 I HN 0.477 nan 8.210 nan 0.000 0.421 378 K N 3.403 123.657 120.400 -0.244 0.000 2.469 378 K HA 0.876 5.196 4.320 0.000 0.000 0.254 378 K C -1.008 175.318 176.600 -0.456 0.000 0.939 378 K CA -0.501 55.527 56.287 -0.432 0.000 0.812 378 K CB 2.648 35.004 32.500 -0.240 0.000 1.301 378 K HN 0.843 nan 8.250 nan 0.000 0.433 379 G N 0.500 108.837 108.800 -0.772 0.000 2.731 379 G HA2 0.515 4.475 3.960 0.000 0.000 0.309 379 G HA3 0.515 4.475 3.960 0.000 0.000 0.309 379 G C -1.518 173.437 174.900 0.091 0.000 1.273 379 G CA -0.481 44.491 45.100 -0.213 0.000 0.798 379 G HN 0.467 nan 8.290 nan 0.000 0.509 380 T N 0.406 115.179 114.554 0.365 0.000 2.952 380 T HA 0.440 4.790 4.350 0.000 0.000 0.305 380 T C -1.088 173.854 174.700 0.403 0.000 1.064 380 T CA -0.319 61.938 62.100 0.262 0.000 1.008 380 T CB 1.410 70.372 68.868 0.156 0.000 1.078 380 T HN 0.321 nan 8.240 nan 0.000 0.459 381 F N 2.325 122.339 119.950 0.106 0.000 2.451 381 F HA 0.281 4.808 4.527 0.000 0.000 0.356 381 F C 1.291 177.110 175.800 0.032 0.000 1.178 381 F CA -0.807 57.199 58.000 0.009 0.000 1.210 381 F CB 0.567 39.544 39.000 -0.039 0.000 1.504 381 F HN 0.431 nan 8.300 nan 0.000 0.598 382 S N 3.439 119.269 115.700 0.217 0.000 2.443 382 S HA 0.362 4.832 4.470 0.000 0.000 0.284 382 S C -0.149 174.507 174.600 0.093 0.000 1.206 382 S CA -0.192 58.089 58.200 0.135 0.000 1.074 382 S CB -0.174 63.095 63.200 0.114 0.000 0.963 382 S HN 0.769 nan 8.310 nan 0.000 0.501 383 S N 0.000 115.751 115.700 0.085 0.000 2.498 383 S HA 0.000 4.470 4.470 0.000 0.000 0.327 383 S CA 0.000 58.233 58.200 0.055 0.000 1.107 383 S CB 0.000 63.222 63.200 0.037 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517