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 2j0t_1_B DATA FIRST_RESID 105 DATA SEQUENCE GNPRWEQTHL TYRIENYTPD LPRADVDHAI EKAFQLWSNV TPLTFTKVSE DATA SEQUENCE GQADIMISFV RGDHRDNSPF DGPGGNLAHA FQPGPGIGGD AHFDEDERWT DATA SEQUENCE NNFREYNLHR VAAHELGHSL GLSHSTDIGA LMYPSYTFSG DVQLAQDDID DATA SEQUENCE GIQAIYGRSQ NP 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 105 G HA2 0.000 nan 3.960 nan 0.000 0.244 105 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 105 G C 0.000 174.856 174.900 -0.073 0.000 0.946 105 G CA 0.000 45.065 45.100 -0.059 0.000 0.502 106 N N 2.532 121.181 118.700 -0.086 0.000 2.453 106 N HA 0.474 5.214 4.740 0.000 0.000 0.253 106 N C -2.566 172.868 175.510 -0.126 0.000 1.252 106 N CA -0.741 52.248 53.050 -0.101 0.000 0.917 106 N CB 0.336 38.761 38.487 -0.103 0.000 1.117 106 N HN 0.101 nan 8.380 nan 0.000 0.442 107 P HA 0.124 nan 4.420 nan 0.000 0.264 107 P C -0.535 176.637 177.300 -0.214 0.000 1.193 107 P CA 0.181 63.174 63.100 -0.178 0.000 0.763 107 P CB 0.421 32.005 31.700 -0.192 0.000 0.810 108 R N 1.239 121.609 120.500 -0.217 0.000 2.707 108 R HA 0.489 4.829 4.340 0.000 0.000 0.272 108 R C -1.514 174.743 176.300 -0.071 0.000 1.011 108 R CA -1.079 54.929 56.100 -0.153 0.000 0.893 108 R CB 0.823 31.002 30.300 -0.202 0.000 1.233 108 R HN 0.248 nan 8.270 nan 0.000 0.464 109 W N 2.142 123.624 121.300 0.303 0.000 2.368 109 W HA 0.208 4.867 4.660 -0.000 0.000 0.316 109 W C 0.836 177.482 176.519 0.211 0.000 1.375 109 W CA -0.160 57.314 57.345 0.215 0.000 1.261 109 W CB 0.968 30.516 29.460 0.146 0.000 1.298 109 W HN 0.732 nan 8.180 nan 0.000 0.539 110 E N 1.565 121.970 120.200 0.342 0.000 2.152 110 E HA -0.163 4.187 4.350 0.000 0.000 0.192 110 E C 1.226 177.947 176.600 0.201 0.000 0.983 110 E CA 0.528 57.060 56.400 0.220 0.000 0.818 110 E CB 0.091 29.877 29.700 0.142 0.000 0.758 110 E HN 0.433 nan 8.360 nan 0.000 0.467 111 Q N 0.805 120.735 119.800 0.216 0.000 2.293 111 Q HA 0.097 4.437 4.340 0.000 0.000 0.251 111 Q C 0.339 176.377 176.000 0.064 0.000 0.930 111 Q CA 0.322 56.195 55.803 0.117 0.000 0.893 111 Q CB 1.442 30.228 28.738 0.080 0.000 1.215 111 Q HN -0.150 nan 8.270 nan 0.000 0.425 112 T N 0.108 114.665 114.554 0.005 0.000 2.976 112 T HA -0.042 4.308 4.350 0.000 0.000 0.257 112 T C 0.443 175.020 174.700 -0.204 0.000 1.051 112 T CA 0.676 62.722 62.100 -0.090 0.000 1.141 112 T CB -0.132 68.710 68.868 -0.044 0.000 0.881 112 T HN 0.632 nan 8.240 nan 0.000 0.461 113 H N 1.348 120.288 119.070 -0.217 0.000 2.620 113 H HA 0.510 5.066 4.556 0.000 0.000 0.313 113 H C -0.931 174.218 175.328 -0.299 0.000 1.075 113 H CA -0.312 55.576 56.048 -0.266 0.000 1.397 113 H CB 0.022 29.680 29.762 -0.174 0.000 1.446 113 H HN 0.194 nan 8.280 nan 0.000 0.493 114 L N 4.014 124.908 121.223 -0.548 0.000 2.354 114 L HA 0.296 4.636 4.340 0.000 0.000 0.269 114 L C 0.421 177.137 176.870 -0.257 0.000 1.005 114 L CA -0.870 53.737 54.840 -0.388 0.000 0.819 114 L CB 2.315 44.086 42.059 -0.479 0.000 1.311 114 L HN 0.649 nan 8.230 nan 0.000 0.423 115 T N -1.370 113.107 114.554 -0.128 0.000 2.945 115 T HA 0.701 5.051 4.350 0.000 0.000 0.286 115 T C -0.842 173.863 174.700 0.008 0.000 1.025 115 T CA -0.593 61.465 62.100 -0.069 0.000 1.039 115 T CB 1.600 70.440 68.868 -0.046 0.000 1.068 115 T HN 0.498 nan 8.240 nan 0.000 0.497 116 Y N -0.757 119.468 120.300 -0.123 0.000 2.544 116 Y HA 0.811 5.361 4.550 0.000 0.000 0.342 116 Y C -0.800 175.101 175.900 0.001 0.000 1.062 116 Y CA -1.521 56.546 58.100 -0.054 0.000 1.023 116 Y CB 1.651 40.067 38.460 -0.073 0.000 1.308 116 Y HN 0.965 nan 8.280 nan 0.000 0.457 117 R N 3.194 123.774 120.500 0.134 0.000 2.686 117 R HA 0.709 5.049 4.340 0.000 0.000 0.286 117 R C -1.837 174.557 176.300 0.156 0.000 0.969 117 R CA -0.833 55.308 56.100 0.068 0.000 0.898 117 R CB 1.546 31.872 30.300 0.043 0.000 1.183 117 R HN 0.928 nan 8.270 nan 0.000 0.456 118 I N 4.594 125.225 120.570 0.101 0.000 2.313 118 I HA 0.126 4.296 4.170 0.000 0.000 0.286 118 I C 0.851 176.952 176.117 -0.026 0.000 1.091 118 I CA -0.240 61.059 61.300 -0.002 0.000 1.216 118 I CB 1.440 39.328 38.000 -0.188 0.000 1.434 118 I HN 0.766 nan 8.210 nan 0.000 0.487 119 E N 4.373 124.594 120.200 0.036 0.000 2.070 119 E HA -0.215 4.135 4.350 0.000 0.000 0.197 119 E C 0.217 176.867 176.600 0.082 0.000 1.004 119 E CA 1.403 57.845 56.400 0.070 0.000 0.805 119 E CB -0.016 29.736 29.700 0.086 0.000 0.744 119 E HN 0.836 nan 8.360 nan 0.000 0.451 120 N N -2.011 116.728 118.700 0.065 0.000 2.610 120 N HA 0.258 4.998 4.740 0.000 0.000 0.264 120 N C -1.658 173.892 175.510 0.066 0.000 1.348 120 N CA -0.745 52.382 53.050 0.128 0.000 0.819 120 N CB 0.848 39.429 38.487 0.157 0.000 1.521 120 N HN -0.187 nan 8.380 nan 0.000 0.497 121 Y N -0.230 120.127 120.300 0.094 0.000 2.377 121 Y HA 0.414 4.964 4.550 -0.000 0.000 0.339 121 Y C 0.681 176.426 175.900 -0.259 0.000 1.011 121 Y CA -0.674 57.380 58.100 -0.077 0.000 1.093 121 Y CB 2.187 40.607 38.460 -0.067 0.000 1.201 121 Y HN 0.586 nan 8.280 nan 0.000 0.455 122 T N 4.583 118.765 114.554 -0.620 0.000 2.916 122 T HA 0.121 4.471 4.350 0.000 0.000 0.303 122 T C -1.772 172.809 174.700 -0.197 0.000 1.025 122 T CA -1.377 60.414 62.100 -0.513 0.000 1.142 122 T CB 0.627 68.955 68.868 -0.899 0.000 0.947 122 T HN 0.449 nan 8.240 nan 0.000 0.544 123 P HA 0.089 nan 4.420 nan 0.000 0.237 123 P C 0.707 177.987 177.300 -0.034 0.000 1.178 123 P CA 0.296 63.372 63.100 -0.040 0.000 0.766 123 P CB 0.202 31.895 31.700 -0.012 0.000 0.876 124 D N -0.720 119.660 120.400 -0.032 0.000 2.117 124 D HA -0.056 4.584 4.640 0.000 0.000 0.197 124 D C 0.583 176.878 176.300 -0.008 0.000 0.987 124 D CA 1.220 55.221 54.000 0.001 0.000 0.829 124 D CB -0.144 40.697 40.800 0.069 0.000 0.961 124 D HN 0.128 nan 8.370 nan 0.000 0.460 125 L N -0.101 121.101 121.223 -0.035 0.000 2.341 125 L HA 0.420 4.760 4.340 0.000 0.000 0.267 125 L C -2.201 174.644 176.870 -0.041 0.000 1.009 125 L CA -2.390 52.432 54.840 -0.028 0.000 0.819 125 L CB 1.553 43.599 42.059 -0.022 0.000 1.323 125 L HN -0.278 nan 8.230 nan 0.000 0.425 126 P HA 0.178 nan 4.420 nan 0.000 0.269 126 P C 0.555 177.818 177.300 -0.061 0.000 1.217 126 P CA -0.255 62.813 63.100 -0.054 0.000 0.783 126 P CB 0.636 32.307 31.700 -0.047 0.000 0.898 127 R N 1.798 122.215 120.500 -0.138 0.000 2.103 127 R HA -0.216 4.124 4.340 0.000 0.000 0.242 127 R C 1.878 178.125 176.300 -0.088 0.000 1.142 127 R CA 2.013 57.951 56.100 -0.270 0.000 0.960 127 R CB -0.808 29.210 30.300 -0.470 0.000 0.858 127 R HN 0.582 nan 8.270 nan 0.000 0.439 128 A N 0.851 123.639 122.820 -0.053 0.000 1.898 128 A HA -0.165 4.155 4.320 0.000 0.000 0.216 128 A C 1.607 179.227 177.584 0.060 0.000 1.181 128 A CA 1.770 53.812 52.037 0.008 0.000 0.620 128 A CB -0.366 18.624 19.000 -0.017 0.000 0.819 128 A HN 0.328 nan 8.150 nan 0.000 0.442 129 D N -0.265 120.155 120.400 0.033 0.000 2.144 129 D HA -0.079 4.561 4.640 0.000 0.000 0.200 129 D C 2.090 178.445 176.300 0.091 0.000 0.978 129 D CA 1.341 55.370 54.000 0.049 0.000 0.833 129 D CB -0.331 40.474 40.800 0.008 0.000 0.961 129 D HN 0.234 nan 8.370 nan 0.000 0.470 130 V N 1.582 121.556 119.914 0.101 0.000 2.358 130 V HA -0.202 3.918 4.120 0.000 0.000 0.246 130 V C 1.939 178.147 176.094 0.190 0.000 1.047 130 V CA 1.597 63.974 62.300 0.129 0.000 1.035 130 V CB -0.398 31.554 31.823 0.215 0.000 0.658 130 V HN 0.053 nan 8.190 nan 0.000 0.452 131 D N -0.910 119.645 120.400 0.258 0.000 2.104 131 D HA -0.199 4.441 4.640 0.000 0.000 0.194 131 D C 2.121 178.533 176.300 0.187 0.000 0.994 131 D CA 1.602 55.753 54.000 0.251 0.000 0.830 131 D CB -0.399 40.534 40.800 0.221 0.000 0.959 131 D HN 0.524 nan 8.370 nan 0.000 0.452 132 H N 0.490 119.598 119.070 0.062 0.000 2.357 132 H HA 0.004 4.560 4.556 -0.000 0.000 0.301 132 H C 1.857 177.154 175.328 -0.052 0.000 1.082 132 H CA 1.535 57.586 56.048 0.006 0.000 1.342 132 H CB 0.226 29.972 29.762 -0.025 0.000 1.389 132 H HN 0.063 nan 8.280 nan 0.000 0.511 133 A N 1.426 124.266 122.820 0.034 0.000 1.902 133 A HA -0.116 4.204 4.320 0.000 0.000 0.217 133 A C 2.470 180.060 177.584 0.011 0.000 1.181 133 A CA 1.311 53.334 52.037 -0.024 0.000 0.623 133 A CB -0.440 18.590 19.000 0.051 0.000 0.818 133 A HN 0.340 nan 8.150 nan 0.000 0.443 134 I N -0.057 120.519 120.570 0.010 0.000 2.202 134 I HA -0.186 3.984 4.170 0.000 0.000 0.242 134 I C 2.430 178.565 176.117 0.030 0.000 1.091 134 I CA 1.691 62.984 61.300 -0.012 0.000 1.368 134 I CB -1.491 36.553 38.000 0.073 0.000 1.058 134 I HN 0.569 nan 8.210 nan 0.000 0.410 135 E N 1.181 121.434 120.200 0.089 0.000 2.058 135 E HA -0.282 4.068 4.350 0.000 0.000 0.194 135 E C 2.040 178.652 176.600 0.020 0.000 0.997 135 E CA 1.567 58.039 56.400 0.121 0.000 0.801 135 E CB 0.127 29.875 29.700 0.080 0.000 0.746 135 E HN 0.128 nan 8.360 nan 0.000 0.450 136 K N 0.236 120.534 120.400 -0.171 0.000 2.211 136 K HA -0.027 4.293 4.320 0.000 0.000 0.203 136 K C 1.661 178.310 176.600 0.083 0.000 1.050 136 K CA 1.045 57.225 56.287 -0.179 0.000 0.945 136 K CB -0.301 31.871 32.500 -0.546 0.000 0.732 136 K HN 0.239 nan 8.250 nan 0.000 0.451 137 A N -0.415 122.492 122.820 0.145 0.000 1.898 137 A HA -0.104 4.216 4.320 0.000 0.000 0.216 137 A C 1.925 179.450 177.584 -0.098 0.000 1.181 137 A CA 1.193 53.253 52.037 0.040 0.000 0.620 137 A CB -0.688 18.269 19.000 -0.072 0.000 0.819 137 A HN 0.239 nan 8.150 nan 0.000 0.442 138 F N -0.001 119.872 119.950 -0.127 0.000 2.171 138 F HA -0.152 4.375 4.527 -0.000 0.000 0.300 138 F C 2.602 178.396 175.800 -0.009 0.000 1.090 138 F CA 1.670 59.501 58.000 -0.281 0.000 1.293 138 F CB -0.503 38.140 39.000 -0.594 0.000 1.013 138 F HN 0.341 nan 8.300 nan 0.000 0.486 139 Q N 0.391 120.304 119.800 0.189 0.000 2.124 139 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 139 Q C 2.240 178.294 176.000 0.089 0.000 0.977 139 Q CA 1.417 57.311 55.803 0.152 0.000 0.850 139 Q CB -0.230 28.552 28.738 0.072 0.000 0.901 139 Q HN 0.436 nan 8.270 nan 0.000 0.429 140 L N -1.011 120.188 121.223 -0.039 0.000 2.042 140 L HA -0.212 4.128 4.340 0.000 0.000 0.210 140 L C 2.062 178.822 176.870 -0.183 0.000 1.076 140 L CA 1.452 56.170 54.840 -0.203 0.000 0.749 140 L CB -0.511 41.284 42.059 -0.439 0.000 0.893 140 L HN 0.399 nan 8.230 nan 0.000 0.432 141 W N -0.212 121.144 121.300 0.093 0.000 2.409 141 W HA -0.143 4.517 4.660 0.000 0.000 0.299 141 W C 2.955 179.600 176.519 0.210 0.000 1.203 141 W CA 0.867 58.299 57.345 0.144 0.000 1.298 141 W CB -0.464 29.087 29.460 0.151 0.000 1.127 141 W HN 0.158 nan 8.180 nan 0.000 0.528 142 S N -0.013 115.983 115.700 0.495 0.000 2.481 142 S HA -0.129 4.341 4.470 0.000 0.000 0.231 142 S C 1.520 176.229 174.600 0.181 0.000 0.996 142 S CA 0.954 59.355 58.200 0.335 0.000 0.942 142 S CB -0.578 62.836 63.200 0.356 0.000 0.768 142 S HN 0.221 nan 8.310 nan 0.000 0.520 143 N N 1.840 120.631 118.700 0.151 0.000 2.223 143 N HA -0.045 4.695 4.740 0.000 0.000 0.185 143 N C 1.557 177.119 175.510 0.087 0.000 1.016 143 N CA 1.724 54.826 53.050 0.088 0.000 0.863 143 N CB -0.121 38.393 38.487 0.044 0.000 0.983 143 N HN 0.665 nan 8.380 nan 0.000 0.429 144 V N -2.990 116.998 119.914 0.123 0.000 3.380 144 V HA 0.336 4.456 4.120 0.000 0.000 0.307 144 V C 0.382 176.565 176.094 0.149 0.000 1.434 144 V CA -0.100 62.273 62.300 0.121 0.000 1.075 144 V CB 0.009 31.903 31.823 0.119 0.000 0.954 144 V HN 0.142 nan 8.190 nan 0.000 0.444 145 T N -2.966 111.682 114.554 0.157 0.000 2.896 145 T HA 0.594 4.944 4.350 0.000 0.000 0.297 145 T C -2.496 172.246 174.700 0.069 0.000 1.108 145 T CA -1.442 60.744 62.100 0.144 0.000 1.004 145 T CB 2.047 71.030 68.868 0.192 0.000 1.159 145 T HN 0.013 nan 8.240 nan 0.000 0.499 146 P HA 0.166 nan 4.420 nan 0.000 0.247 146 P C 0.044 177.278 177.300 -0.109 0.000 1.225 146 P CA -0.230 62.863 63.100 -0.011 0.000 0.768 146 P CB -0.100 31.610 31.700 0.016 0.000 1.020 147 L N 1.404 122.518 121.223 -0.181 0.000 2.453 147 L HA 0.164 4.504 4.340 0.000 0.000 0.272 147 L C 1.140 177.660 176.870 -0.583 0.000 1.182 147 L CA 0.895 55.466 54.840 -0.448 0.000 0.858 147 L CB 0.074 41.829 42.059 -0.507 0.000 1.120 147 L HN 0.024 nan 8.230 nan 0.000 0.474 148 T N 0.085 114.157 114.554 -0.804 0.000 2.887 148 T HA 0.758 5.108 4.350 0.000 0.000 0.288 148 T C -0.625 173.372 174.700 -1.172 0.000 1.021 148 T CA -0.638 61.011 62.100 -0.751 0.000 1.000 148 T CB 1.216 69.825 68.868 -0.432 0.000 1.034 148 T HN 0.092 nan 8.240 nan 0.000 0.467 149 F N 0.511 120.251 119.950 -0.350 0.000 2.539 149 F HA 0.560 5.087 4.527 -0.000 0.000 0.318 149 F C 0.270 175.918 175.800 -0.255 0.000 1.135 149 F CA -0.763 56.999 58.000 -0.397 0.000 0.915 149 F CB 2.538 41.194 39.000 -0.574 0.000 1.176 149 F HN 0.591 nan 8.300 nan 0.000 0.440 150 T N 2.738 117.214 114.554 -0.131 0.000 2.792 150 T HA 0.265 4.615 4.350 0.000 0.000 0.280 150 T C -0.480 173.967 174.700 -0.422 0.000 0.990 150 T CA -0.940 61.073 62.100 -0.144 0.000 0.960 150 T CB 1.401 70.251 68.868 -0.030 0.000 0.939 150 T HN 0.467 nan 8.240 nan 0.000 0.439 151 K N 3.340 123.393 120.400 -0.578 0.000 2.339 151 K HA 0.445 4.765 4.320 0.000 0.000 0.286 151 K C -0.177 176.178 176.600 -0.408 0.000 1.050 151 K CA -0.503 55.241 56.287 -0.905 0.000 0.956 151 K CB 0.295 32.445 32.500 -0.584 0.000 0.990 151 K HN 0.514 nan 8.250 nan 0.000 0.475 152 V N 0.418 120.119 119.914 -0.355 0.000 2.715 152 V HA 0.413 4.533 4.120 0.000 0.000 0.310 152 V C 0.242 176.281 176.094 -0.091 0.000 1.054 152 V CA -0.643 61.561 62.300 -0.159 0.000 0.928 152 V CB 1.639 33.397 31.823 -0.109 0.000 1.007 152 V HN 0.799 nan 8.190 nan 0.000 0.437 153 S N 1.243 116.921 115.700 -0.037 0.000 2.540 153 S HA 0.384 4.854 4.470 0.000 0.000 0.222 153 S C 0.222 174.834 174.600 0.020 0.000 1.008 153 S CA -0.005 58.202 58.200 0.011 0.000 0.939 153 S CB -0.113 63.102 63.200 0.024 0.000 0.865 153 S HN 0.924 nan 8.310 nan 0.000 0.499 154 E N -0.119 120.083 120.200 0.005 0.000 2.317 154 E HA 0.667 5.017 4.350 0.000 0.000 0.270 154 E C 0.228 176.833 176.600 0.008 0.000 0.885 154 E CA 0.056 56.462 56.400 0.011 0.000 0.760 154 E CB 1.611 31.316 29.700 0.007 0.000 1.227 154 E HN 0.303 nan 8.360 nan 0.000 0.434 155 G N 1.449 110.258 108.800 0.015 0.000 2.698 155 G HA2 -0.209 3.751 3.960 0.000 0.000 0.233 155 G HA3 -0.209 3.751 3.960 0.000 0.000 0.233 155 G C -0.891 174.021 174.900 0.021 0.000 1.352 155 G CA -0.781 44.328 45.100 0.016 0.000 0.879 155 G HN 0.348 nan 8.290 nan 0.000 0.567 156 Q N 0.004 119.818 119.800 0.022 0.000 2.259 156 Q HA 0.682 5.022 4.340 0.000 0.000 0.249 156 Q C 0.610 176.625 176.000 0.025 0.000 0.914 156 Q CA 0.352 56.174 55.803 0.031 0.000 0.904 156 Q CB 1.486 30.245 28.738 0.035 0.000 1.213 156 Q HN 1.372 nan 8.270 nan 0.000 0.428 157 A N 1.906 124.748 122.820 0.036 0.000 2.346 157 A HA 0.435 4.755 4.320 0.000 0.000 0.313 157 A C 0.337 177.944 177.584 0.039 0.000 1.140 157 A CA -0.571 51.481 52.037 0.025 0.000 0.826 157 A CB 0.803 19.819 19.000 0.027 0.000 1.332 157 A HN 0.668 nan 8.150 nan 0.000 0.457 158 D N -0.124 120.268 120.400 -0.014 0.000 2.084 158 D HA -0.058 4.582 4.640 0.000 0.000 0.194 158 D C 0.215 176.555 176.300 0.067 0.000 0.990 158 D CA 1.773 55.732 54.000 -0.069 0.000 0.826 158 D CB -0.021 40.516 40.800 -0.437 0.000 0.971 158 D HN 0.467 nan 8.370 nan 0.000 0.453 159 I N 1.952 122.578 120.570 0.093 0.000 2.359 159 I HA 0.101 4.271 4.170 0.000 0.000 0.284 159 I C -0.186 176.062 176.117 0.218 0.000 1.018 159 I CA -0.388 61.036 61.300 0.205 0.000 1.173 159 I CB 1.207 39.371 38.000 0.274 0.000 1.326 159 I HN -0.258 nan 8.210 nan 0.000 0.462 160 M N 7.318 127.029 119.600 0.184 0.000 2.157 160 M HA 0.485 4.965 4.480 0.000 0.000 0.354 160 M C -0.448 175.959 176.300 0.178 0.000 1.170 160 M CA -0.312 55.092 55.300 0.173 0.000 1.060 160 M CB 1.235 33.927 32.600 0.153 0.000 1.615 160 M HN 0.375 nan 8.290 nan 0.000 0.460 161 I N 2.595 123.266 120.570 0.169 0.000 2.406 161 I HA 0.451 4.621 4.170 0.000 0.000 0.290 161 I C 0.030 176.183 176.117 0.061 0.000 0.999 161 I CA -0.178 61.199 61.300 0.128 0.000 1.124 161 I CB 1.831 39.916 38.000 0.142 0.000 1.289 161 I HN 0.788 nan 8.210 nan 0.000 0.441 162 S N 4.633 120.344 115.700 0.018 0.000 2.618 162 S HA 0.710 5.180 4.470 0.000 0.000 0.277 162 S C -1.099 173.359 174.600 -0.237 0.000 1.138 162 S CA -0.796 57.392 58.200 -0.020 0.000 0.844 162 S CB 1.704 64.940 63.200 0.059 0.000 1.127 162 S HN 0.275 nan 8.310 nan 0.000 0.474 163 F N 1.197 121.180 119.950 0.056 0.000 2.434 163 F HA 0.639 5.166 4.527 -0.000 0.000 0.355 163 F C -0.004 175.816 175.800 0.033 0.000 1.115 163 F CA -0.655 57.377 58.000 0.053 0.000 1.010 163 F CB 2.010 41.016 39.000 0.010 0.000 1.234 163 F HN 0.694 nan 8.300 nan 0.000 0.439 164 V N 1.084 121.073 119.914 0.126 0.000 3.130 164 V HA 0.826 4.946 4.120 0.000 0.000 0.310 164 V C -0.990 175.190 176.094 0.142 0.000 1.158 164 V CA -1.353 60.988 62.300 0.068 0.000 1.029 164 V CB 2.338 34.075 31.823 -0.145 0.000 1.057 164 V HN 0.737 nan 8.190 nan 0.000 0.436 165 R N 1.227 121.839 120.500 0.186 0.000 2.686 165 R HA 0.890 5.230 4.340 0.000 0.000 0.286 165 R C 0.524 177.006 176.300 0.303 0.000 0.969 165 R CA -0.052 56.190 56.100 0.236 0.000 0.898 165 R CB 1.510 31.895 30.300 0.142 0.000 1.183 165 R HN 2.042 nan 8.270 nan 0.000 0.456 166 G N 1.897 110.905 108.800 0.345 0.000 2.634 166 G HA2 -0.393 3.567 3.960 0.000 0.000 0.309 166 G HA3 -0.393 3.567 3.960 0.000 0.000 0.309 166 G C -0.656 174.412 174.900 0.279 0.000 1.265 166 G CA 0.760 46.022 45.100 0.270 0.000 0.998 166 G HN 0.880 nan 8.290 nan 0.000 0.551 167 D N 1.890 122.375 120.400 0.143 0.000 2.371 167 D HA 0.346 4.986 4.640 0.000 0.000 0.256 167 D C 1.184 177.541 176.300 0.096 0.000 1.193 167 D CA 0.486 54.510 54.000 0.039 0.000 0.881 167 D CB -0.098 40.707 40.800 0.009 0.000 1.143 167 D HN 0.671 nan 8.370 nan 0.000 0.473 168 H N 3.056 122.126 119.070 0.000 0.000 2.665 168 H HA 0.331 4.887 4.556 0.000 0.000 0.248 168 H C 0.102 175.412 175.328 -0.030 0.000 1.175 168 H CA -0.554 55.484 56.048 -0.016 0.000 0.952 168 H CB -0.063 29.673 29.762 -0.043 0.000 1.883 168 H HN 0.547 nan 8.280 nan 0.000 0.623 169 R N 1.106 121.518 120.500 -0.146 0.000 3.872 169 R HA -0.138 4.202 4.340 0.000 0.000 0.341 169 R C -0.373 175.867 176.300 -0.101 0.000 1.172 169 R CA 1.332 57.378 56.100 -0.090 0.000 0.901 169 R CB -1.463 28.825 30.300 -0.019 0.000 1.422 169 R HN 0.567 nan 8.270 nan 0.000 0.523 170 D N -0.674 119.613 120.400 -0.188 0.000 2.479 170 D HA 0.088 4.728 4.640 0.000 0.000 0.218 170 D C -0.039 176.217 176.300 -0.075 0.000 1.177 170 D CA -0.135 53.823 54.000 -0.070 0.000 0.830 170 D CB -0.160 40.737 40.800 0.163 0.000 1.014 170 D HN 0.361 nan 8.370 nan 0.000 0.503 171 N N -0.906 117.713 118.700 -0.135 0.000 2.741 171 N HA -0.167 4.573 4.740 0.000 0.000 0.251 171 N C -1.025 174.408 175.510 -0.128 0.000 1.112 171 N CA 1.081 54.066 53.050 -0.109 0.000 0.750 171 N CB -1.335 37.113 38.487 -0.065 0.000 1.119 171 N HN 0.092 nan 8.380 nan 0.000 0.561 172 S N -0.203 115.374 115.700 -0.204 0.000 2.317 172 S HA 0.243 4.714 4.470 0.000 0.000 0.144 172 S C -2.578 171.879 174.600 -0.239 0.000 1.660 172 S CA -0.815 57.254 58.200 -0.219 0.000 1.273 172 S CB 1.609 64.610 63.200 -0.331 0.000 1.330 172 S HN 0.068 nan 8.310 nan 0.000 0.395 173 P HA 0.224 nan 4.420 nan 0.000 0.271 173 P C -0.432 176.885 177.300 0.029 0.000 1.216 173 P CA -0.273 62.779 63.100 -0.080 0.000 0.776 173 P CB 0.360 32.048 31.700 -0.018 0.000 0.881 174 F N 1.872 121.978 119.950 0.260 0.000 2.403 174 F HA 0.096 4.623 4.527 -0.000 0.000 0.320 174 F C 1.624 177.482 175.800 0.096 0.000 1.176 174 F CA 0.221 58.323 58.000 0.170 0.000 1.206 174 F CB 0.128 39.205 39.000 0.129 0.000 1.235 174 F HN 0.325 nan 8.300 nan 0.000 0.565 175 D N -0.830 119.753 120.400 0.306 0.000 2.501 175 D HA 0.369 5.009 4.640 0.000 0.000 0.226 175 D C 0.806 177.162 176.300 0.092 0.000 1.198 175 D CA 0.257 54.349 54.000 0.153 0.000 0.830 175 D CB -0.094 40.774 40.800 0.115 0.000 1.014 175 D HN 0.750 nan 8.370 nan 0.000 0.496 176 G N 0.976 109.832 108.800 0.094 0.000 2.642 176 G HA2 -0.210 3.750 3.960 0.000 0.000 0.231 176 G HA3 -0.210 3.750 3.960 0.000 0.000 0.231 176 G C -2.603 172.284 174.900 -0.022 0.000 1.338 176 G CA -0.769 44.353 45.100 0.036 0.000 0.883 176 G HN 0.279 nan 8.290 nan 0.000 0.570 177 P HA 0.454 nan 4.420 nan 0.000 0.268 177 P C 0.871 178.129 177.300 -0.070 0.000 1.204 177 P CA 1.984 65.042 63.100 -0.070 0.000 0.768 177 P CB 0.673 32.348 31.700 -0.042 0.000 0.842 178 G N 1.790 110.515 108.800 -0.125 0.000 2.681 178 G HA2 0.208 4.168 3.960 0.000 0.000 0.220 178 G HA3 0.208 4.168 3.960 0.000 0.000 0.220 178 G C 0.447 175.269 174.900 -0.130 0.000 1.353 178 G CA 0.088 45.117 45.100 -0.118 0.000 0.872 178 G HN 0.938 nan 8.290 nan 0.000 0.557 179 G N 0.191 108.940 108.800 -0.084 0.000 2.634 179 G HA2 -0.337 3.623 3.960 0.000 0.000 0.318 179 G HA3 -0.337 3.623 3.960 0.000 0.000 0.318 179 G C 0.616 175.471 174.900 -0.076 0.000 1.207 179 G CA 1.163 46.234 45.100 -0.049 0.000 0.987 179 G HN 1.985 nan 8.290 nan 0.000 0.547 180 N N 1.753 120.450 118.700 -0.005 0.000 2.452 180 N HA 0.314 5.054 4.740 0.000 0.000 0.266 180 N C 1.565 177.031 175.510 -0.072 0.000 1.175 180 N CA 0.279 53.361 53.050 0.053 0.000 0.945 180 N CB 0.801 39.438 38.487 0.249 0.000 1.063 180 N HN 0.446 nan 8.380 nan 0.000 0.472 181 L N 1.708 122.861 121.223 -0.116 0.000 2.316 181 L HA 0.389 4.729 4.340 0.000 0.000 0.207 181 L C 0.752 177.596 176.870 -0.044 0.000 1.070 181 L CA 0.175 54.888 54.840 -0.212 0.000 0.820 181 L CB -0.022 41.872 42.059 -0.276 0.000 0.992 181 L HN 0.500 nan 8.230 nan 0.000 0.466 182 A N -0.799 122.051 122.820 0.050 0.000 2.583 182 A HA 0.603 4.923 4.320 0.000 0.000 0.292 182 A C -1.438 176.184 177.584 0.064 0.000 1.045 182 A CA -0.608 51.418 52.037 -0.018 0.000 0.672 182 A CB 0.968 19.917 19.000 -0.085 0.000 1.283 182 A HN 0.333 nan 8.150 nan 0.000 0.419 183 H N -1.009 118.083 119.070 0.036 0.000 2.960 183 H HA 0.908 5.464 4.556 -0.000 0.000 0.323 183 H C -0.548 174.584 175.328 -0.327 0.000 1.326 183 H CA -0.633 55.337 56.048 -0.130 0.000 1.124 183 H CB 1.528 31.182 29.762 -0.180 0.000 1.853 183 H HN 1.702 nan 8.280 nan 0.000 0.536 184 A N 0.639 123.327 122.820 -0.220 0.000 2.567 184 A HA 0.687 5.008 4.320 0.000 0.000 0.289 184 A C -2.074 175.144 177.584 -0.610 0.000 1.177 184 A CA -0.801 51.053 52.037 -0.305 0.000 0.694 184 A CB 1.602 20.547 19.000 -0.092 0.000 1.292 184 A HN 0.416 nan 8.150 nan 0.000 0.425 185 F N 0.493 120.372 119.950 -0.119 0.000 2.563 185 F HA 0.468 4.995 4.527 0.000 0.000 0.316 185 F C 0.716 176.464 175.800 -0.086 0.000 1.076 185 F CA -0.464 57.461 58.000 -0.125 0.000 0.921 185 F CB 2.029 40.960 39.000 -0.115 0.000 1.209 185 F HN 0.749 nan 8.300 nan 0.000 0.462 186 Q N 1.839 121.666 119.800 0.045 0.000 2.432 186 Q HA 0.284 4.624 4.340 0.000 0.000 0.264 186 Q C -2.664 173.258 176.000 -0.129 0.000 1.035 186 Q CA -1.737 54.036 55.803 -0.050 0.000 0.908 186 Q CB -0.170 28.512 28.738 -0.094 0.000 1.280 186 Q HN 0.233 nan 8.270 nan 0.000 0.455 187 P HA 0.130 nan 4.420 nan 0.000 0.266 187 P C -0.244 176.632 177.300 -0.706 0.000 1.193 187 P CA 0.923 63.468 63.100 -0.925 0.000 0.770 187 P CB 0.437 31.297 31.700 -1.401 0.000 0.836 188 G N 1.738 110.067 108.800 -0.785 0.000 2.356 188 G HA2 0.263 4.223 3.960 0.000 0.000 0.300 188 G HA3 0.263 4.223 3.960 0.000 0.000 0.300 188 G C -3.326 171.552 174.900 -0.036 0.000 1.331 188 G CA -0.851 44.065 45.100 -0.308 0.000 0.905 188 G HN 0.372 nan 8.290 nan 0.000 0.587 189 P HA 0.521 nan 4.420 nan 0.000 0.274 189 P C 1.216 178.532 177.300 0.027 0.000 1.256 189 P CA 1.395 64.537 63.100 0.069 0.000 0.795 189 P CB 0.962 32.685 31.700 0.038 0.000 1.038 190 G N 1.693 110.514 108.800 0.035 0.000 2.565 190 G HA2 -0.366 3.594 3.960 0.000 0.000 0.295 190 G HA3 -0.366 3.594 3.960 0.000 0.000 0.295 190 G C 1.055 175.933 174.900 -0.038 0.000 1.165 190 G CA 0.559 45.653 45.100 -0.010 0.000 0.977 190 G HN 0.619 nan 8.290 nan 0.000 0.546 191 I N 1.108 121.582 120.570 -0.161 0.000 2.700 191 I HA 0.294 4.464 4.170 0.000 0.000 0.261 191 I C 1.755 177.710 176.117 -0.270 0.000 1.219 191 I CA 0.834 61.923 61.300 -0.352 0.000 1.463 191 I CB -1.196 36.328 38.000 -0.793 0.000 1.092 191 I HN 0.790 nan 8.210 nan 0.000 0.452 192 G N 1.210 109.948 108.800 -0.104 0.000 2.225 192 G HA2 0.301 4.261 3.960 0.000 0.000 0.245 192 G HA3 0.301 4.261 3.960 0.000 0.000 0.245 192 G C 1.113 176.147 174.900 0.224 0.000 1.249 192 G CA 0.258 45.372 45.100 0.022 0.000 0.919 192 G HN 0.808 nan 8.290 nan 0.000 0.486 193 G N 2.396 111.366 108.800 0.283 0.000 2.267 193 G HA2 -0.289 3.671 3.960 0.000 0.000 0.257 193 G HA3 -0.289 3.671 3.960 0.000 0.000 0.257 193 G C 0.346 175.428 174.900 0.304 0.000 0.998 193 G CA 0.501 45.875 45.100 0.456 0.000 0.620 193 G HN 0.832 nan 8.290 nan 0.000 0.529 194 D N 1.152 121.691 120.400 0.231 0.000 2.423 194 D HA 0.560 5.200 4.640 0.000 0.000 0.238 194 D C 0.537 176.868 176.300 0.051 0.000 1.142 194 D CA 1.230 55.313 54.000 0.138 0.000 0.884 194 D CB 1.163 42.002 40.800 0.065 0.000 1.199 194 D HN 0.951 nan 8.370 nan 0.000 0.438 195 A N 2.153 124.937 122.820 -0.060 0.000 2.343 195 A HA 0.518 4.838 4.320 0.000 0.000 0.308 195 A C -1.096 176.305 177.584 -0.305 0.000 1.092 195 A CA -0.658 51.231 52.037 -0.248 0.000 0.751 195 A CB 0.712 19.570 19.000 -0.236 0.000 1.203 195 A HN 0.682 nan 8.150 nan 0.000 0.452 196 H N 0.674 119.522 119.070 -0.370 0.000 2.495 196 H HA 0.581 5.138 4.556 0.000 0.000 0.348 196 H C -1.544 173.392 175.328 -0.654 0.000 1.113 196 H CA -0.448 55.386 56.048 -0.357 0.000 1.195 196 H CB 1.788 31.477 29.762 -0.122 0.000 1.521 196 H HN 0.576 nan 8.280 nan 0.000 0.509 197 F N 1.028 120.832 119.950 -0.244 0.000 2.467 197 F HA 0.109 4.636 4.527 -0.000 0.000 0.336 197 F C 0.275 175.891 175.800 -0.306 0.000 1.123 197 F CA -1.040 56.748 58.000 -0.353 0.000 0.964 197 F CB 1.282 39.787 39.000 -0.826 0.000 1.136 197 F HN 0.513 nan 8.300 nan 0.000 0.447 198 D N 2.435 122.521 120.400 -0.523 0.000 2.401 198 D HA -0.036 4.604 4.640 0.000 0.000 0.254 198 D C 1.024 177.366 176.300 0.069 0.000 1.192 198 D CA 0.448 53.986 54.000 -0.770 0.000 0.885 198 D CB 1.056 41.183 40.800 -1.121 0.000 1.147 198 D HN 0.627 nan 8.370 nan 0.000 0.478 199 E N 2.414 122.680 120.200 0.111 0.000 2.274 199 E HA -0.114 4.236 4.350 0.000 0.000 0.194 199 E C 0.738 177.391 176.600 0.089 0.000 0.996 199 E CA 0.824 57.363 56.400 0.232 0.000 0.840 199 E CB 0.120 29.937 29.700 0.195 0.000 0.772 199 E HN 0.419 nan 8.360 nan 0.000 0.491 200 D N 0.435 120.834 120.400 -0.001 0.000 2.378 200 D HA -0.065 4.575 4.640 0.000 0.000 0.222 200 D C -0.046 176.180 176.300 -0.123 0.000 0.980 200 D CA 0.547 54.522 54.000 -0.041 0.000 0.907 200 D CB -0.005 40.777 40.800 -0.029 0.000 0.899 200 D HN 0.177 nan 8.370 nan 0.000 0.527 201 E N 0.154 120.222 120.200 -0.221 0.000 2.283 201 E HA 0.208 4.558 4.350 0.000 0.000 0.271 201 E C -0.080 176.236 176.600 -0.474 0.000 1.031 201 E CA -0.535 55.590 56.400 -0.458 0.000 0.868 201 E CB 1.061 30.222 29.700 -0.898 0.000 1.094 201 E HN -0.162 nan 8.360 nan 0.000 0.401 202 R N 3.589 123.853 120.500 -0.394 0.000 2.205 202 R HA 0.188 4.528 4.340 0.000 0.000 0.342 202 R C -1.055 175.049 176.300 -0.328 0.000 1.058 202 R CA -0.384 55.558 56.100 -0.263 0.000 0.904 202 R CB 0.237 30.453 30.300 -0.140 0.000 1.089 202 R HN 0.489 nan 8.270 nan 0.000 0.471 203 W N 3.182 124.475 121.300 -0.013 0.000 2.316 203 W HA 0.240 4.900 4.660 -0.000 0.000 0.321 203 W C 0.676 177.167 176.519 -0.047 0.000 1.203 203 W CA -0.102 57.231 57.345 -0.020 0.000 1.214 203 W CB 1.561 30.998 29.460 -0.038 0.000 1.169 203 W HN 0.510 nan 8.180 nan 0.000 0.561 204 T N -1.111 113.568 114.554 0.208 0.000 2.865 204 T HA 0.333 4.683 4.350 0.000 0.000 0.294 204 T C -0.082 174.652 174.700 0.057 0.000 1.119 204 T CA -1.042 61.102 62.100 0.075 0.000 1.007 204 T CB 1.621 70.487 68.868 -0.003 0.000 1.225 204 T HN 0.460 nan 8.240 nan 0.000 0.515 205 N N 0.341 119.050 118.700 0.015 0.000 2.291 205 N HA 0.187 4.927 4.740 0.000 0.000 0.244 205 N C -0.340 175.154 175.510 -0.027 0.000 1.216 205 N CA -0.560 52.494 53.050 0.007 0.000 0.879 205 N CB -0.368 38.129 38.487 0.017 0.000 1.167 205 N HN 0.755 nan 8.380 nan 0.000 0.515 206 N N -0.704 117.956 118.700 -0.067 0.000 3.513 206 N HA 0.335 5.075 4.740 0.000 0.000 0.351 206 N C 0.071 175.526 175.510 -0.092 0.000 1.624 206 N CA -0.875 52.131 53.050 -0.074 0.000 0.712 206 N CB -0.277 38.214 38.487 0.007 0.000 2.106 206 N HN -0.139 nan 8.380 nan 0.000 0.649 207 F N -0.163 119.899 119.950 0.187 0.000 2.365 207 F HA 0.174 4.701 4.527 -0.000 0.000 0.300 207 F C 1.248 177.093 175.800 0.075 0.000 1.090 207 F CA 0.248 58.403 58.000 0.258 0.000 1.408 207 F CB 0.084 39.218 39.000 0.223 0.000 1.060 207 F HN -0.012 nan 8.300 nan 0.000 0.534 208 R N 1.623 122.219 120.500 0.159 0.000 2.640 208 R HA -0.030 4.310 4.340 0.000 0.000 0.270 208 R C 0.284 176.529 176.300 -0.091 0.000 1.024 208 R CA -0.067 56.048 56.100 0.026 0.000 1.085 208 R CB 0.177 30.475 30.300 -0.004 0.000 0.963 208 R HN 0.171 nan 8.270 nan 0.000 0.426 209 E N 2.422 122.489 120.200 -0.222 0.000 2.558 209 E HA -0.151 4.199 4.350 0.000 0.000 0.255 209 E C -1.020 175.167 176.600 -0.688 0.000 0.968 209 E CA 0.748 56.820 56.400 -0.547 0.000 0.939 209 E CB 0.096 29.286 29.700 -0.851 0.000 0.921 209 E HN 0.484 nan 8.360 nan 0.000 0.477 210 Y N 1.238 121.285 120.300 -0.422 0.000 2.997 210 Y HA -0.261 4.289 4.550 -0.000 0.000 0.116 210 Y C 0.223 176.065 175.900 -0.096 0.000 2.091 210 Y CA -0.410 57.334 58.100 -0.594 0.000 1.039 210 Y CB -1.354 36.603 38.460 -0.838 0.000 1.645 210 Y HN 0.559 nan 8.280 nan 0.000 0.338 211 N N 2.512 121.320 118.700 0.181 0.000 2.442 211 N HA 0.078 4.818 4.740 0.000 0.000 0.265 211 N C 0.808 176.507 175.510 0.315 0.000 1.138 211 N CA -0.128 52.950 53.050 0.047 0.000 0.956 211 N CB 1.133 39.263 38.487 -0.596 0.000 1.067 211 N HN 0.611 nan 8.380 nan 0.000 0.474 212 L N 5.380 126.792 121.223 0.315 0.000 2.046 212 L HA -0.153 4.187 4.340 0.000 0.000 0.208 212 L C 2.214 179.121 176.870 0.061 0.000 1.077 212 L CA 1.965 56.885 54.840 0.133 0.000 0.747 212 L CB -1.073 40.943 42.059 -0.071 0.000 0.896 212 L HN 0.752 nan 8.230 nan 0.000 0.432 213 H N -0.494 118.589 119.070 0.021 0.000 2.353 213 H HA -0.182 4.374 4.556 -0.000 0.000 0.300 213 H C 2.335 177.721 175.328 0.096 0.000 1.090 213 H CA 2.084 58.148 56.048 0.027 0.000 1.327 213 H CB -0.070 29.724 29.762 0.052 0.000 1.383 213 H HN 0.256 nan 8.280 nan 0.000 0.508 214 R N 0.370 120.891 120.500 0.035 0.000 2.083 214 R HA -0.080 4.261 4.340 0.000 0.000 0.237 214 R C 2.218 178.609 176.300 0.152 0.000 1.137 214 R CA 1.944 58.082 56.100 0.064 0.000 0.951 214 R CB -1.010 29.435 30.300 0.242 0.000 0.851 214 R HN 0.311 nan 8.270 nan 0.000 0.434 215 V N 0.890 120.979 119.914 0.291 0.000 2.379 215 V HA -0.105 4.015 4.120 0.000 0.000 0.245 215 V C 2.416 178.719 176.094 0.349 0.000 1.044 215 V CA 1.793 64.320 62.300 0.378 0.000 1.036 215 V CB -1.006 31.158 31.823 0.568 0.000 0.664 215 V HN 0.546 nan 8.190 nan 0.000 0.453 216 A N 0.180 123.163 122.820 0.271 0.000 1.940 216 A HA -0.146 4.174 4.320 0.000 0.000 0.219 216 A C 2.421 180.063 177.584 0.096 0.000 1.176 216 A CA 2.113 54.299 52.037 0.247 0.000 0.631 216 A CB -0.761 18.251 19.000 0.020 0.000 0.814 216 A HN 0.573 nan 8.150 nan 0.000 0.446 217 A N -0.978 121.865 122.820 0.039 0.000 1.933 217 A HA -0.184 4.136 4.320 0.000 0.000 0.218 217 A C 1.995 179.754 177.584 0.291 0.000 1.175 217 A CA 2.083 54.162 52.037 0.070 0.000 0.628 217 A CB -0.838 18.061 19.000 -0.167 0.000 0.814 217 A HN 0.827 nan 8.150 nan 0.000 0.444 218 H N -0.527 118.632 119.070 0.148 0.000 2.299 218 H HA -0.068 4.488 4.556 -0.000 0.000 0.302 218 H C 1.986 177.341 175.328 0.044 0.000 1.078 218 H CA 1.700 57.833 56.048 0.142 0.000 1.323 218 H CB 0.088 29.946 29.762 0.160 0.000 1.381 218 H HN 0.356 nan 8.280 nan 0.000 0.498 219 E N 0.342 120.695 120.200 0.255 0.000 2.106 219 E HA -0.111 4.239 4.350 0.000 0.000 0.192 219 E C 2.228 178.808 176.600 -0.034 0.000 0.984 219 E CA 0.475 56.961 56.400 0.144 0.000 0.806 219 E CB -0.211 29.475 29.700 -0.023 0.000 0.750 219 E HN 0.402 nan 8.360 nan 0.000 0.458 220 L N 0.539 121.700 121.223 -0.103 0.000 2.275 220 L HA -0.028 4.312 4.340 0.000 0.000 0.215 220 L C 2.267 178.899 176.870 -0.396 0.000 1.119 220 L CA 1.473 56.154 54.840 -0.265 0.000 0.790 220 L CB -1.240 40.512 42.059 -0.512 0.000 0.919 220 L HN 0.136 nan 8.230 nan 0.000 0.443 221 G N -1.553 106.983 108.800 -0.440 0.000 2.421 221 G HA2 -0.265 3.695 3.960 0.000 0.000 0.216 221 G HA3 -0.265 3.695 3.960 0.000 0.000 0.216 221 G C 1.519 176.089 174.900 -0.549 0.000 1.171 221 G CA 0.545 45.163 45.100 -0.804 0.000 0.775 221 G HN 0.422 nan 8.290 nan 0.000 0.543 222 H N 0.844 119.733 119.070 -0.301 0.000 2.387 222 H HA -0.004 4.552 4.556 0.000 0.000 0.299 222 H C 2.959 178.211 175.328 -0.128 0.000 1.090 222 H CA 1.349 57.261 56.048 -0.226 0.000 1.332 222 H CB -0.356 29.277 29.762 -0.214 0.000 1.386 222 H HN 0.280 nan 8.280 nan 0.000 0.516 223 S N 0.449 116.170 115.700 0.036 0.000 2.419 223 S HA -0.051 4.419 4.470 0.000 0.000 0.233 223 S C 2.148 176.941 174.600 0.322 0.000 1.016 223 S CA 0.633 58.934 58.200 0.168 0.000 0.974 223 S CB -0.060 63.228 63.200 0.147 0.000 0.786 223 S HN 0.298 nan 8.310 nan 0.000 0.492 224 L N -0.054 121.250 121.223 0.136 0.000 2.585 224 L HA 0.307 4.647 4.340 0.000 0.000 0.226 224 L C 1.430 178.411 176.870 0.184 0.000 1.113 224 L CA 0.335 55.346 54.840 0.285 0.000 0.876 224 L CB 0.044 42.153 42.059 0.082 0.000 1.072 224 L HN 0.457 nan 8.230 nan 0.000 0.468 225 G N 0.471 109.269 108.800 -0.003 0.000 2.141 225 G HA2 -0.168 3.792 3.960 0.000 0.000 0.164 225 G HA3 -0.168 3.792 3.960 0.000 0.000 0.164 225 G C -0.157 174.682 174.900 -0.103 0.000 1.009 225 G CA -0.597 44.459 45.100 -0.074 0.000 0.677 225 G HN 0.104 nan 8.290 nan 0.000 0.508 226 L N 1.479 122.617 121.223 -0.142 0.000 2.379 226 L HA 0.719 5.059 4.340 0.000 0.000 0.269 226 L C 1.202 178.015 176.870 -0.094 0.000 1.084 226 L CA -0.272 54.469 54.840 -0.165 0.000 0.802 226 L CB 1.644 43.530 42.059 -0.289 0.000 1.175 226 L HN 0.417 nan 8.230 nan 0.000 0.448 227 S N -0.914 114.741 115.700 -0.074 0.000 2.747 227 S HA 0.432 4.902 4.470 0.000 0.000 0.300 227 S C -0.363 174.234 174.600 -0.006 0.000 1.121 227 S CA -0.874 57.303 58.200 -0.039 0.000 0.995 227 S CB 0.849 64.033 63.200 -0.026 0.000 1.113 227 S HN 0.530 nan 8.310 nan 0.000 0.547 228 H N 0.243 119.383 119.070 0.117 0.000 2.790 228 H HA 0.391 4.947 4.556 -0.000 0.000 0.358 228 H C 0.340 175.720 175.328 0.087 0.000 1.103 228 H CA 0.344 56.458 56.048 0.110 0.000 1.426 228 H CB 0.736 30.566 29.762 0.113 0.000 1.424 228 H HN 0.587 nan 8.280 nan 0.000 0.599 229 S N 0.361 116.227 115.700 0.277 0.000 2.565 229 S HA 0.082 4.552 4.470 0.000 0.000 0.290 229 S C 1.160 175.931 174.600 0.285 0.000 1.150 229 S CA -0.445 57.893 58.200 0.230 0.000 1.058 229 S CB 0.815 64.148 63.200 0.220 0.000 1.032 229 S HN 0.823 nan 8.310 nan 0.000 0.510 230 T N -0.017 114.676 114.554 0.232 0.000 3.081 230 T HA 0.154 4.504 4.350 0.000 0.000 0.250 230 T C 0.374 175.218 174.700 0.241 0.000 1.100 230 T CA -0.128 62.129 62.100 0.262 0.000 1.038 230 T CB -0.202 68.758 68.868 0.153 0.000 0.962 230 T HN 0.572 nan 8.240 nan 0.000 0.516 231 D N 1.329 121.833 120.400 0.173 0.000 2.343 231 D HA 0.110 4.750 4.640 0.000 0.000 0.255 231 D C 1.069 177.274 176.300 -0.158 0.000 1.187 231 D CA -0.215 53.803 54.000 0.030 0.000 0.875 231 D CB 0.921 41.746 40.800 0.041 0.000 1.136 231 D HN 0.199 nan 8.370 nan 0.000 0.469 232 I N 3.350 123.701 120.570 -0.366 0.000 2.208 232 I HA -0.182 3.988 4.170 0.000 0.000 0.245 232 I C 1.754 177.594 176.117 -0.461 0.000 1.097 232 I CA 1.508 62.371 61.300 -0.729 0.000 1.363 232 I CB 0.138 37.874 38.000 -0.439 0.000 1.051 232 I HN 0.505 nan 8.210 nan 0.000 0.413 233 G N 0.260 108.930 108.800 -0.217 0.000 3.141 233 G HA2 0.405 4.365 3.960 0.000 0.000 0.218 233 G HA3 0.405 4.365 3.960 0.000 0.000 0.218 233 G C 0.471 175.340 174.900 -0.052 0.000 1.170 233 G CA 0.312 45.340 45.100 -0.120 0.000 0.769 233 G HN 0.486 nan 8.290 nan 0.000 0.546 234 A N -0.082 122.732 122.820 -0.011 0.000 2.322 234 A HA 0.554 4.874 4.320 0.000 0.000 0.269 234 A C 1.177 178.842 177.584 0.134 0.000 1.094 234 A CA -0.539 51.541 52.037 0.071 0.000 0.807 234 A CB 0.793 19.866 19.000 0.121 0.000 1.047 234 A HN 0.194 nan 8.150 nan 0.000 0.487 235 L N 1.280 122.576 121.223 0.122 0.000 2.217 235 L HA 0.035 4.375 4.340 0.000 0.000 0.211 235 L C 1.552 178.622 176.870 0.334 0.000 1.107 235 L CA 1.615 56.554 54.840 0.165 0.000 0.783 235 L CB -0.479 41.610 42.059 0.050 0.000 0.919 235 L HN 0.655 nan 8.230 nan 0.000 0.442 236 M N -1.204 118.564 119.600 0.279 0.000 2.571 236 M HA 0.071 4.551 4.480 0.000 0.000 0.235 236 M C -0.414 176.157 176.300 0.451 0.000 1.216 236 M CA -0.277 55.155 55.300 0.220 0.000 0.979 236 M CB -1.317 31.314 32.600 0.052 0.000 1.616 236 M HN 0.064 nan 8.290 nan 0.000 0.469 237 Y N 3.325 123.806 120.300 0.301 0.000 2.335 237 Y HA 0.206 4.756 4.550 0.001 0.000 0.331 237 Y C -1.355 174.608 175.900 0.105 0.000 1.094 237 Y CA -1.714 56.487 58.100 0.169 0.000 1.253 237 Y CB 0.849 39.357 38.460 0.081 0.000 1.203 237 Y HN 0.088 nan 8.280 nan 0.000 0.508 238 P HA -0.103 nan 4.420 nan 0.000 0.218 238 P C 0.041 177.125 177.300 -0.361 0.000 1.149 238 P CA 0.928 63.669 63.100 -0.598 0.000 0.817 238 P CB 0.223 31.375 31.700 -0.912 0.000 0.785 239 S N -0.251 115.254 115.700 -0.324 0.000 2.576 239 S HA 0.094 4.564 4.470 0.000 0.000 0.276 239 S C -0.222 174.478 174.600 0.166 0.000 1.339 239 S CA -0.285 57.924 58.200 0.014 0.000 1.039 239 S CB -0.250 63.059 63.200 0.181 0.000 0.902 239 S HN 0.078 nan 8.310 nan 0.000 0.516 240 Y N 3.561 123.910 120.300 0.083 0.000 2.496 240 Y HA 0.304 4.854 4.550 0.000 0.000 0.334 240 Y C 0.564 176.582 175.900 0.196 0.000 1.080 240 Y CA -0.005 58.180 58.100 0.142 0.000 1.355 240 Y CB -0.018 38.549 38.460 0.178 0.000 1.193 240 Y HN 0.645 nan 8.280 nan 0.000 0.523 241 T N 4.062 118.393 114.554 -0.372 0.000 2.909 241 T HA 0.604 4.954 4.350 0.000 0.000 0.299 241 T C -1.470 173.039 174.700 -0.317 0.000 1.073 241 T CA -0.776 61.169 62.100 -0.258 0.000 0.999 241 T CB 1.757 70.588 68.868 -0.061 0.000 1.098 241 T HN 0.507 nan 8.240 nan 0.000 0.477 242 F N 2.424 122.191 119.950 -0.305 0.000 2.689 242 F HA 0.514 5.042 4.527 0.001 0.000 0.332 242 F C 0.266 176.089 175.800 0.037 0.000 1.209 242 F CA -0.692 57.222 58.000 -0.143 0.000 1.028 242 F CB 2.087 41.030 39.000 -0.095 0.000 1.291 242 F HN 0.754 nan 8.300 nan 0.000 0.500 243 S N 2.826 118.257 115.700 -0.448 0.000 2.664 243 S HA 0.551 5.021 4.470 0.000 0.000 0.245 243 S C 1.054 175.447 174.600 -0.346 0.000 1.019 243 S CA 0.164 58.204 58.200 -0.267 0.000 0.996 243 S CB 0.392 63.496 63.200 -0.160 0.000 0.878 243 S HN 1.826 nan 8.310 nan 0.000 0.493 244 G N 1.756 109.930 108.800 -1.043 0.000 3.586 244 G HA2 -0.269 3.691 3.960 0.000 0.000 0.212 244 G HA3 -0.269 3.691 3.960 0.000 0.000 0.212 244 G C -0.263 174.280 174.900 -0.594 0.000 1.411 244 G CA 0.146 44.749 45.100 -0.828 0.000 0.898 244 G HN 0.660 nan 8.290 nan 0.000 0.575 245 D N 1.360 121.560 120.400 -0.334 0.000 2.274 245 D HA 0.510 5.150 4.640 0.000 0.000 0.239 245 D C 0.511 176.716 176.300 -0.158 0.000 1.104 245 D CA 0.246 54.147 54.000 -0.166 0.000 0.840 245 D CB 1.396 42.141 40.800 -0.092 0.000 1.100 245 D HN 0.985 nan 8.370 nan 0.000 0.477 246 V N 2.308 122.184 119.914 -0.064 0.000 2.333 246 V HA 0.626 4.746 4.120 0.000 0.000 0.274 246 V C -0.524 175.525 176.094 -0.075 0.000 1.028 246 V CA -0.641 61.622 62.300 -0.062 0.000 0.851 246 V CB 1.028 32.831 31.823 -0.033 0.000 1.000 246 V HN 0.386 nan 8.190 nan 0.000 0.456 247 Q N 3.614 123.353 119.800 -0.101 0.000 2.456 247 Q HA 0.593 4.933 4.340 0.000 0.000 0.283 247 Q C -0.789 175.120 176.000 -0.152 0.000 1.084 247 Q CA -0.838 54.892 55.803 -0.120 0.000 0.801 247 Q CB 2.986 31.674 28.738 -0.083 0.000 1.434 247 Q HN 0.837 nan 8.270 nan 0.000 0.419 248 L N 1.489 122.591 121.223 -0.201 0.000 2.477 248 L HA 0.299 4.639 4.340 0.000 0.000 0.272 248 L C 0.668 177.482 176.870 -0.093 0.000 1.157 248 L CA -0.268 54.450 54.840 -0.203 0.000 0.889 248 L CB 0.247 42.147 42.059 -0.264 0.000 1.158 248 L HN 0.615 nan 8.230 nan 0.000 0.473 249 A N 3.046 125.835 122.820 -0.052 0.000 2.327 249 A HA 0.115 4.435 4.320 0.000 0.000 0.255 249 A C 1.035 178.620 177.584 0.003 0.000 1.099 249 A CA -0.284 51.742 52.037 -0.020 0.000 0.801 249 A CB 0.481 19.478 19.000 -0.004 0.000 1.062 249 A HN 0.761 nan 8.150 nan 0.000 0.496 250 Q N -0.214 119.591 119.800 0.009 0.000 2.135 250 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 250 Q C 1.374 177.399 176.000 0.041 0.000 0.981 250 Q CA 2.382 58.198 55.803 0.021 0.000 0.856 250 Q CB -0.404 28.344 28.738 0.016 0.000 0.902 250 Q HN 0.947 nan 8.270 nan 0.000 0.425 251 D N -0.070 120.359 120.400 0.047 0.000 2.178 251 D HA -0.131 4.509 4.640 0.000 0.000 0.202 251 D C 1.143 177.502 176.300 0.098 0.000 0.974 251 D CA 1.098 55.138 54.000 0.067 0.000 0.841 251 D CB 0.153 40.994 40.800 0.069 0.000 0.953 251 D HN 0.183 nan 8.370 nan 0.000 0.478 252 D N -0.167 120.299 120.400 0.110 0.000 2.097 252 D HA -0.109 4.531 4.640 0.000 0.000 0.197 252 D C 2.291 178.730 176.300 0.232 0.000 0.984 252 D CA 0.669 54.785 54.000 0.193 0.000 0.826 252 D CB -0.144 40.728 40.800 0.119 0.000 0.973 252 D HN 0.372 nan 8.370 nan 0.000 0.460 253 I N 1.405 122.055 120.570 0.134 0.000 2.142 253 I HA -0.246 3.925 4.170 0.000 0.000 0.240 253 I C 2.010 178.207 176.117 0.134 0.000 1.078 253 I CA 1.107 62.488 61.300 0.134 0.000 1.343 253 I CB -0.218 37.825 38.000 0.072 0.000 1.046 253 I HN -0.164 nan 8.210 nan 0.000 0.405 254 D N 1.031 121.489 120.400 0.097 0.000 2.117 254 D HA -0.135 4.505 4.640 0.000 0.000 0.197 254 D C 2.202 178.549 176.300 0.079 0.000 0.987 254 D CA 1.613 55.659 54.000 0.077 0.000 0.829 254 D CB -0.550 40.283 40.800 0.056 0.000 0.961 254 D HN 0.415 nan 8.370 nan 0.000 0.460 255 G N 0.647 109.503 108.800 0.093 0.000 2.421 255 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 255 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 255 G C 1.664 176.603 174.900 0.066 0.000 1.171 255 G CA 0.394 45.536 45.100 0.070 0.000 0.775 255 G HN 0.261 nan 8.290 nan 0.000 0.543 256 I N 0.225 120.880 120.570 0.142 0.000 2.500 256 I HA 0.018 4.188 4.170 0.000 0.000 0.252 256 I C 2.680 178.903 176.117 0.177 0.000 1.142 256 I CA 0.963 62.363 61.300 0.168 0.000 1.451 256 I CB -0.051 38.138 38.000 0.314 0.000 1.093 256 I HN 0.194 nan 8.210 nan 0.000 0.430 257 Q N -0.071 119.821 119.800 0.154 0.000 2.311 257 Q HA 0.033 4.373 4.340 0.000 0.000 0.203 257 Q C 2.008 178.046 176.000 0.063 0.000 0.954 257 Q CA 0.969 56.848 55.803 0.126 0.000 0.885 257 Q CB -0.147 28.657 28.738 0.111 0.000 0.963 257 Q HN 0.593 nan 8.270 nan 0.000 0.471 258 A N 0.025 122.863 122.820 0.030 0.000 2.239 258 A HA -0.005 4.315 4.320 0.000 0.000 0.209 258 A C 1.572 179.110 177.584 -0.077 0.000 1.171 258 A CA 0.677 52.707 52.037 -0.013 0.000 0.768 258 A CB -0.124 18.869 19.000 -0.011 0.000 0.790 258 A HN 0.278 nan 8.150 nan 0.000 0.478 259 I N -3.746 116.745 120.570 -0.132 0.000 3.443 259 I HA 0.073 4.243 4.170 0.000 0.000 0.277 259 I C 1.362 177.216 176.117 -0.438 0.000 1.169 259 I CA 0.589 61.666 61.300 -0.373 0.000 1.419 259 I CB 0.270 37.906 38.000 -0.605 0.000 1.331 259 I HN 0.279 nan 8.210 nan 0.000 0.458 260 Y N 1.054 121.384 120.300 0.050 0.000 2.453 260 Y HA 0.519 5.069 4.550 -0.000 0.000 0.247 260 Y C 1.206 177.137 175.900 0.051 0.000 1.124 260 Y CA 0.063 58.197 58.100 0.056 0.000 1.243 260 Y CB 0.324 38.828 38.460 0.074 0.000 1.213 260 Y HN 0.182 nan 8.280 nan 0.000 0.523 261 G N 0.686 109.583 108.800 0.162 0.000 2.698 261 G HA2 0.085 4.045 3.960 0.000 0.000 0.225 261 G HA3 0.085 4.045 3.960 0.000 0.000 0.225 261 G C -0.212 174.765 174.900 0.128 0.000 1.345 261 G CA -0.482 44.688 45.100 0.117 0.000 0.871 261 G HN 0.469 nan 8.290 nan 0.000 0.540 262 R N -0.680 119.876 120.500 0.094 0.000 2.608 262 R HA 0.931 5.271 4.340 0.000 0.000 0.255 262 R C 1.227 177.572 176.300 0.075 0.000 1.086 262 R CA 0.788 56.940 56.100 0.087 0.000 1.125 262 R CB 0.173 nan 30.300 nan 0.000 1.193 262 R HN 2.455 nan 8.270 nan 0.000 0.553 263 S N -1.359 114.381 115.700 0.066 0.000 2.610 263 S HA 0.457 4.927 4.470 0.000 0.000 0.273 263 S C 0.922 175.546 174.600 0.040 0.000 1.274 263 S CA 0.300 58.531 58.200 0.051 0.000 1.023 263 S CB 1.568 64.798 63.200 0.050 0.000 0.962 263 S HN 1.206 nan 8.310 nan 0.000 0.523 264 Q N 0.041 119.860 119.800 0.031 0.000 2.247 264 Q HA 0.313 4.653 4.340 0.000 0.000 0.204 264 Q C 0.716 176.729 176.000 0.022 0.000 0.872 264 Q CA 0.389 56.207 55.803 0.026 0.000 0.951 264 Q CB -1.537 nan 28.738 nan 0.000 1.099 264 Q HN 1.151 nan 8.270 nan 0.000 0.501 265 N N 1.084 119.798 118.700 0.023 0.000 2.431 265 N HA 0.562 5.302 4.740 0.000 0.000 0.265 265 N C -0.863 174.659 175.510 0.020 0.000 1.184 265 N CA -0.006 53.056 53.050 0.020 0.000 0.943 265 N CB 0.118 nan 38.487 nan 0.000 1.080 265 N HN 0.835 nan 8.380 nan 0.000 0.477 266 P HA 0.000 nan 4.420 nan 0.000 0.216 266 P CA 0.000 63.109 63.100 0.015 0.000 0.800 266 P CB 0.000 nan 31.700 nan 0.000 0.726