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 2nzj_1_D DATA FIRST_RESID 0 DATA SEQUENCE MXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXA LYRVVLLGDP GVGKTSLASL DATA SEQUENCE FAGXXXXXXX XQLGEDVYER TLTVDGEDTT LVVVDTWEXX XXXXSWSQES DATA SEQUENCE CLQGGSAYVI VYSIADRGSF ESASELRIQL RRTHQADHVP IILVGNKADL DATA SEQUENCE ARCREVSVEE GRACAVVFDC KFIETSATLQ HNVAELFEGV VRQLRLR 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.152 176.300 -0.248 0.000 1.140 0 M CA 0.000 55.168 55.300 -0.221 0.000 0.988 0 M CB 0.000 32.371 32.600 -0.382 0.000 1.302 80 L N 1.072 122.132 121.223 -0.272 0.000 2.317 80 L HA 0.788 5.130 4.340 0.003 0.000 0.281 80 L C -1.478 175.157 176.870 -0.393 0.000 1.024 80 L CA -1.189 53.527 54.840 -0.206 0.000 0.810 80 L CB 0.978 42.976 42.059 -0.102 0.000 1.240 80 L HN 0.370 nan 8.230 nan 0.000 0.427 81 Y N 3.052 123.348 120.300 -0.007 0.000 2.485 81 Y HA 0.559 5.111 4.550 0.003 0.000 0.345 81 Y C 0.051 175.922 175.900 -0.048 0.000 0.998 81 Y CA -0.746 57.335 58.100 -0.031 0.000 1.059 81 Y CB 1.766 40.204 38.460 -0.036 0.000 1.234 81 Y HN 0.461 nan 8.280 nan 0.000 0.461 82 R N 2.164 122.718 120.500 0.090 0.000 2.207 82 R HA 0.639 4.981 4.340 0.003 0.000 0.334 82 R C -1.891 174.355 176.300 -0.089 0.000 1.013 82 R CA -0.402 55.694 56.100 -0.007 0.000 0.858 82 R CB 0.554 30.836 30.300 -0.030 0.000 1.094 82 R HN 0.562 nan 8.270 nan 0.000 0.457 83 V N 5.698 125.552 119.914 -0.100 0.000 2.409 83 V HA 0.313 4.435 4.120 0.003 0.000 0.291 83 V C -0.300 175.707 176.094 -0.144 0.000 1.020 83 V CA -0.822 61.380 62.300 -0.163 0.000 0.848 83 V CB 1.734 33.484 31.823 -0.121 0.000 0.990 83 V HN 0.483 nan 8.190 nan 0.000 0.430 84 V N 6.433 126.219 119.914 -0.213 0.000 2.394 84 V HA 0.426 4.548 4.120 0.003 0.000 0.282 84 V C -0.016 176.076 176.094 -0.002 0.000 1.031 84 V CA -0.502 61.754 62.300 -0.073 0.000 0.881 84 V CB 1.682 33.483 31.823 -0.036 0.000 0.982 84 V HN 0.638 nan 8.190 nan 0.000 0.451 85 L N 6.531 127.770 121.223 0.026 0.000 2.265 85 L HA 0.536 4.878 4.340 0.003 0.000 0.288 85 L C -0.466 176.398 176.870 -0.011 0.000 1.058 85 L CA -0.063 54.783 54.840 0.011 0.000 0.809 85 L CB 0.927 43.006 42.059 0.033 0.000 1.179 85 L HN 0.448 nan 8.230 nan 0.000 0.429 86 L N 2.800 123.944 121.223 -0.132 0.000 2.323 86 L HA 0.973 5.315 4.340 0.003 0.000 0.265 86 L C 0.205 176.956 176.870 -0.199 0.000 1.012 86 L CA -0.715 53.880 54.840 -0.408 0.000 0.820 86 L CB 2.129 43.782 42.059 -0.678 0.000 1.334 86 L HN 0.718 nan 8.230 nan 0.000 0.427 87 G N 0.271 108.988 108.800 -0.138 0.000 2.321 87 G HA2 0.063 4.025 3.960 0.003 0.000 0.339 87 G HA3 0.063 4.025 3.960 0.003 0.000 0.339 87 G C -1.863 173.213 174.900 0.293 0.000 1.518 87 G CA -0.993 44.169 45.100 0.103 0.000 0.994 87 G HN 0.434 nan 8.290 nan 0.000 0.668 88 D N 1.003 121.542 120.400 0.232 0.000 2.364 88 D HA 0.412 5.054 4.640 0.003 0.000 0.236 88 D C -1.786 174.614 176.300 0.166 0.000 1.221 88 D CA -0.131 53.992 54.000 0.205 0.000 0.891 88 D CB 0.433 41.322 40.800 0.148 0.000 1.190 88 D HN 0.235 nan 8.370 nan 0.000 0.449 89 P HA 0.187 nan 4.420 nan 0.000 0.269 89 P C 0.741 178.092 177.300 0.084 0.000 1.209 89 P CA 0.232 63.388 63.100 0.092 0.000 0.776 89 P CB 0.694 32.430 31.700 0.059 0.000 0.876 90 G N 1.072 109.916 108.800 0.074 0.000 2.199 90 G HA2 -0.288 3.674 3.960 0.003 0.000 0.254 90 G HA3 -0.288 3.674 3.960 0.003 0.000 0.254 90 G C 0.725 175.664 174.900 0.065 0.000 0.982 90 G CA 0.304 45.442 45.100 0.063 0.000 0.632 90 G HN 0.567 nan 8.290 nan 0.000 0.529 91 V N -2.068 117.892 119.914 0.077 0.000 3.129 91 V HA 0.553 4.675 4.120 0.003 0.000 0.259 91 V C 1.831 177.948 176.094 0.037 0.000 1.116 91 V CA 1.709 64.052 62.300 0.072 0.000 1.127 91 V CB -0.046 31.837 31.823 0.101 0.000 0.742 91 V HN 2.270 nan 8.190 nan 0.000 0.474 92 G N 0.110 108.932 108.800 0.037 0.000 2.145 92 G HA2 -0.176 3.786 3.960 0.003 0.000 0.145 92 G HA3 -0.176 3.786 3.960 0.003 0.000 0.145 92 G C 0.498 175.405 174.900 0.013 0.000 1.017 92 G CA 0.232 45.343 45.100 0.019 0.000 0.682 92 G HN 0.449 nan 8.290 nan 0.000 0.504 93 K N -0.283 120.135 120.400 0.030 0.000 2.002 93 K HA -0.060 4.262 4.320 0.003 0.000 0.209 93 K C 2.540 179.139 176.600 -0.001 0.000 1.048 93 K CA 1.916 58.218 56.287 0.026 0.000 0.930 93 K CB -0.289 32.252 32.500 0.069 0.000 0.714 93 K HN 0.278 nan 8.250 nan 0.000 0.438 94 T N 1.018 115.578 114.554 0.010 0.000 2.788 94 T HA -0.093 4.259 4.350 0.003 0.000 0.268 94 T C 2.075 176.743 174.700 -0.054 0.000 1.044 94 T CA 1.483 63.569 62.100 -0.022 0.000 1.139 94 T CB -0.143 68.752 68.868 0.044 0.000 0.867 94 T HN 0.161 nan 8.240 nan 0.000 0.454 95 S N 1.535 117.228 115.700 -0.011 0.000 2.368 95 S HA 0.028 4.500 4.470 0.003 0.000 0.225 95 S C 2.033 176.631 174.600 -0.002 0.000 1.030 95 S CA 0.847 59.045 58.200 -0.003 0.000 0.999 95 S CB -0.469 62.737 63.200 0.011 0.000 0.844 95 S HN 0.356 nan 8.310 nan 0.000 0.459 96 L N 1.198 122.427 121.223 0.011 0.000 2.046 96 L HA -0.133 4.209 4.340 0.003 0.000 0.208 96 L C 2.822 179.751 176.870 0.099 0.000 1.077 96 L CA 1.226 56.119 54.840 0.088 0.000 0.747 96 L CB -0.695 41.410 42.059 0.078 0.000 0.896 96 L HN 0.336 nan 8.230 nan 0.000 0.432 97 A N -1.009 121.753 122.820 -0.097 0.000 1.902 97 A HA -0.195 4.127 4.320 0.003 0.000 0.217 97 A C 2.515 179.846 177.584 -0.422 0.000 1.181 97 A CA 2.077 53.868 52.037 -0.410 0.000 0.623 97 A CB -0.598 17.857 19.000 -0.908 0.000 0.818 97 A HN 0.343 nan 8.150 nan 0.000 0.443 98 S N -0.413 115.124 115.700 -0.272 0.000 2.383 98 S HA -0.045 4.427 4.470 0.003 0.000 0.227 98 S C 1.812 176.401 174.600 -0.018 0.000 1.026 98 S CA 1.242 59.400 58.200 -0.070 0.000 0.981 98 S CB -0.391 62.812 63.200 0.004 0.000 0.818 98 S HN 0.513 nan 8.310 nan 0.000 0.472 99 L N -0.053 121.170 121.223 0.000 0.000 2.093 99 L HA -0.092 4.250 4.340 0.003 0.000 0.208 99 L C 2.185 179.051 176.870 -0.006 0.000 1.085 99 L CA 1.218 56.072 54.840 0.023 0.000 0.755 99 L CB -0.447 41.654 42.059 0.070 0.000 0.904 99 L HN 0.327 nan 8.230 nan 0.000 0.435 100 F N 0.830 120.661 119.950 -0.198 0.000 2.134 100 F HA -0.203 4.325 4.527 0.003 0.000 0.299 100 F C 2.389 178.043 175.800 -0.245 0.000 1.097 100 F CA 1.267 59.018 58.000 -0.415 0.000 1.264 100 F CB -0.266 38.105 39.000 -1.048 0.000 1.001 100 F HN -0.015 nan 8.300 nan 0.000 0.479 101 A N 0.384 123.057 122.820 -0.245 0.000 1.898 101 A HA 0.300 4.622 4.320 0.003 0.000 0.216 101 A C 1.683 179.147 177.584 -0.200 0.000 1.181 101 A CA 1.355 53.279 52.037 -0.189 0.000 0.620 101 A CB -1.540 17.571 19.000 0.184 0.000 0.819 101 A HN 1.116 nan 8.150 nan 0.000 0.442 112 L N -0.641 120.563 121.223 -0.033 0.000 2.409 112 L HA 1.093 5.435 4.340 0.003 0.000 0.272 112 L C 0.598 177.446 176.870 -0.037 0.000 0.980 112 L CA 0.070 54.889 54.840 -0.034 0.000 0.826 112 L CB 1.289 43.333 42.059 -0.025 0.000 1.268 112 L HN 0.932 nan 8.230 nan 0.000 0.407 113 G N 0.344 109.117 108.800 -0.044 0.000 3.366 113 G HA2 0.764 4.726 3.960 0.003 0.000 0.179 113 G HA3 0.764 4.726 3.960 0.003 0.000 0.179 113 G C 0.203 175.079 174.900 -0.040 0.000 1.143 113 G CA 1.058 46.134 45.100 -0.041 0.000 0.810 113 G HN 1.368 nan 8.290 nan 0.000 0.697 114 E N 0.171 120.348 120.200 -0.039 0.000 2.855 114 E HA 0.463 4.815 4.350 0.003 0.000 0.259 114 E C -0.792 175.760 176.600 -0.080 0.000 1.390 114 E CA -0.111 56.268 56.400 -0.034 0.000 1.069 114 E CB -0.279 29.419 29.700 -0.004 0.000 1.172 114 E HN 0.426 nan 8.360 nan 0.000 0.668 115 D N -0.774 119.565 120.400 -0.103 0.000 2.348 115 D HA 0.473 5.115 4.640 0.003 0.000 0.253 115 D C -0.083 175.961 176.300 -0.427 0.000 1.161 115 D CA 0.729 54.552 54.000 -0.294 0.000 0.876 115 D CB 0.938 41.534 40.800 -0.340 0.000 1.160 115 D HN 0.710 nan 8.370 nan 0.000 0.459 116 V N 2.494 122.136 119.914 -0.453 0.000 2.732 116 V HA 0.631 4.753 4.120 0.003 0.000 0.310 116 V C -0.998 174.804 176.094 -0.487 0.000 1.053 116 V CA -0.740 61.368 62.300 -0.321 0.000 0.957 116 V CB 0.975 32.723 31.823 -0.124 0.000 1.018 116 V HN 0.426 nan 8.190 nan 0.000 0.452 117 Y N 2.548 122.884 120.300 0.061 0.000 2.331 117 Y HA 0.674 5.226 4.550 0.003 0.000 0.334 117 Y C -0.017 175.995 175.900 0.187 0.000 0.960 117 Y CA -0.763 57.406 58.100 0.115 0.000 1.130 117 Y CB 1.905 40.477 38.460 0.187 0.000 1.164 117 Y HN 0.777 nan 8.280 nan 0.000 0.458 118 E N 4.143 124.466 120.200 0.206 0.000 2.234 118 E HA 0.673 5.025 4.350 0.003 0.000 0.266 118 E C -1.378 175.223 176.600 0.002 0.000 0.877 118 E CA -0.943 55.549 56.400 0.154 0.000 0.758 118 E CB 1.690 31.422 29.700 0.054 0.000 1.170 118 E HN 0.762 nan 8.360 nan 0.000 0.415 119 R N 2.384 122.881 120.500 -0.005 0.000 2.629 119 R HA 0.327 4.669 4.340 0.003 0.000 0.266 119 R C -1.539 174.741 176.300 -0.034 0.000 1.051 119 R CA -0.501 55.483 56.100 -0.193 0.000 0.895 119 R CB 2.159 32.053 30.300 -0.676 0.000 1.246 119 R HN 0.523 nan 8.270 nan 0.000 0.459 120 T N 4.760 119.285 114.554 -0.048 0.000 2.733 120 T HA 0.396 4.748 4.350 0.003 0.000 0.294 120 T C -0.250 174.448 174.700 -0.004 0.000 0.956 120 T CA -0.355 61.747 62.100 0.003 0.000 0.987 120 T CB 0.367 69.231 68.868 -0.007 0.000 0.920 120 T HN 0.238 nan 8.240 nan 0.000 0.470 121 L N 3.153 124.402 121.223 0.044 0.000 2.317 121 L HA 0.465 4.807 4.340 0.003 0.000 0.281 121 L C 0.407 177.304 176.870 0.046 0.000 1.024 121 L CA -0.866 54.002 54.840 0.046 0.000 0.810 121 L CB 1.714 43.836 42.059 0.106 0.000 1.240 121 L HN 0.542 nan 8.230 nan 0.000 0.427 122 T N 2.617 117.190 114.554 0.030 0.000 2.744 122 T HA 0.509 4.861 4.350 0.003 0.000 0.291 122 T C -0.226 174.495 174.700 0.034 0.000 0.957 122 T CA -0.358 61.759 62.100 0.028 0.000 1.002 122 T CB 1.260 70.137 68.868 0.015 0.000 0.919 122 T HN 0.205 nan 8.240 nan 0.000 0.468 123 V N 3.193 123.130 119.914 0.037 0.000 2.686 123 V HA 0.300 4.422 4.120 0.003 0.000 0.306 123 V C -0.426 175.685 176.094 0.027 0.000 1.065 123 V CA -1.076 61.245 62.300 0.035 0.000 0.894 123 V CB 1.901 33.750 31.823 0.043 0.000 1.004 123 V HN 0.902 nan 8.190 nan 0.000 0.424 124 D N 3.757 124.170 120.400 0.021 0.000 2.686 124 D HA -0.194 4.448 4.640 0.003 0.000 0.235 124 D C 1.337 177.647 176.300 0.018 0.000 1.160 124 D CA 1.847 55.858 54.000 0.017 0.000 0.645 124 D CB -1.000 39.809 40.800 0.016 0.000 1.039 124 D HN 1.549 nan 8.370 nan 0.000 0.423 125 G N -0.139 108.672 108.800 0.017 0.000 2.155 125 G HA2 -0.350 3.612 3.960 0.003 0.000 0.257 125 G HA3 -0.350 3.612 3.960 0.003 0.000 0.257 125 G C 0.104 175.014 174.900 0.018 0.000 0.983 125 G CA 0.755 45.864 45.100 0.015 0.000 0.676 125 G HN 0.648 nan 8.290 nan 0.000 0.528 126 E N 0.174 120.388 120.200 0.023 0.000 2.292 126 E HA 0.453 4.805 4.350 0.003 0.000 0.272 126 E C -1.251 175.370 176.600 0.036 0.000 0.881 126 E CA -0.955 55.462 56.400 0.028 0.000 0.754 126 E CB 1.193 30.912 29.700 0.032 0.000 1.201 126 E HN 0.080 nan 8.360 nan 0.000 0.425 127 D N 2.138 122.558 120.400 0.033 0.000 2.255 127 D HA 0.366 5.008 4.640 0.003 0.000 0.249 127 D C -0.805 175.529 176.300 0.057 0.000 1.078 127 D CA 0.134 54.157 54.000 0.038 0.000 0.896 127 D CB 1.895 42.709 40.800 0.023 0.000 1.194 127 D HN 0.246 nan 8.370 nan 0.000 0.429 128 T N 0.811 115.410 114.554 0.076 0.000 3.041 128 T HA 0.292 4.644 4.350 0.003 0.000 0.321 128 T C -0.575 174.197 174.700 0.119 0.000 1.184 128 T CA -0.571 61.597 62.100 0.113 0.000 1.050 128 T CB 1.622 70.596 68.868 0.177 0.000 1.159 128 T HN 0.103 nan 8.240 nan 0.000 0.469 129 T N 4.021 118.637 114.554 0.103 0.000 2.799 129 T HA 0.601 4.953 4.350 0.003 0.000 0.286 129 T C -0.217 174.583 174.700 0.166 0.000 0.973 129 T CA -0.517 61.647 62.100 0.106 0.000 1.035 129 T CB 0.277 69.173 68.868 0.047 0.000 0.932 129 T HN 0.294 nan 8.240 nan 0.000 0.469 130 L N 3.086 124.444 121.223 0.225 0.000 2.329 130 L HA 0.610 4.952 4.340 0.003 0.000 0.279 130 L C -0.422 176.569 176.870 0.202 0.000 1.014 130 L CA -1.173 53.788 54.840 0.202 0.000 0.814 130 L CB 1.910 44.050 42.059 0.136 0.000 1.257 130 L HN 0.316 nan 8.230 nan 0.000 0.424 131 V N 4.136 124.111 119.914 0.102 0.000 2.328 131 V HA 0.287 4.409 4.120 0.003 0.000 0.278 131 V C -0.067 176.042 176.094 0.025 0.000 1.021 131 V CA -0.448 61.908 62.300 0.093 0.000 0.838 131 V CB 1.998 33.853 31.823 0.053 0.000 0.999 131 V HN 0.409 nan 8.190 nan 0.000 0.447 132 V N 6.925 126.861 119.914 0.036 0.000 2.370 132 V HA 0.389 4.511 4.120 0.003 0.000 0.279 132 V C 0.023 176.194 176.094 0.129 0.000 1.029 132 V CA -0.513 61.756 62.300 -0.052 0.000 0.870 132 V CB 1.720 33.340 31.823 -0.339 0.000 0.984 132 V HN 0.563 nan 8.190 nan 0.000 0.451 133 V N 3.985 123.948 119.914 0.081 0.000 2.407 133 V HA 0.383 4.505 4.120 0.003 0.000 0.278 133 V C -0.025 176.162 176.094 0.154 0.000 1.037 133 V CA -0.242 62.133 62.300 0.126 0.000 0.900 133 V CB 1.681 33.547 31.823 0.073 0.000 0.983 133 V HN 0.974 nan 8.190 nan 0.000 0.459 134 D N 2.776 123.308 120.400 0.221 0.000 2.739 134 D HA 0.218 4.860 4.640 0.003 0.000 0.335 134 D C 0.784 177.206 176.300 0.203 0.000 1.216 134 D CA 0.080 54.206 54.000 0.211 0.000 0.808 134 D CB 0.573 41.509 40.800 0.226 0.000 1.121 134 D HN 0.632 nan 8.370 nan 0.000 0.499 135 T N -2.325 112.346 114.554 0.195 0.000 3.145 135 T HA 0.109 4.461 4.350 0.003 0.000 0.281 135 T C 0.364 175.175 174.700 0.185 0.000 1.003 135 T CA -0.743 61.450 62.100 0.155 0.000 0.901 135 T CB -0.366 68.563 68.868 0.102 0.000 1.112 135 T HN 0.285 nan 8.240 nan 0.000 0.535 136 W N 2.513 123.844 121.300 0.052 0.000 2.238 136 W HA 0.554 5.215 4.660 0.003 0.000 0.321 136 W C -0.271 176.271 176.519 0.039 0.000 1.293 136 W CA 0.303 57.675 57.345 0.046 0.000 1.204 136 W CB 0.472 29.962 29.460 0.050 0.000 1.167 136 W HN 0.469 nan 8.180 nan 0.000 0.553 145 W N 5.050 126.363 121.300 0.022 0.000 2.355 145 W HA -0.075 4.586 4.660 0.003 0.000 0.309 145 W C 2.270 178.818 176.519 0.049 0.000 1.206 145 W CA 2.643 60.008 57.345 0.034 0.000 1.284 145 W CB -1.148 28.328 29.460 0.028 0.000 1.145 145 W HN 0.944 nan 8.180 nan 0.000 0.502 146 S N -0.075 115.642 115.700 0.029 0.000 2.382 146 S HA -0.289 4.183 4.470 0.003 0.000 0.228 146 S C 1.813 176.447 174.600 0.056 0.000 1.027 146 S CA 1.565 59.709 58.200 -0.094 0.000 0.991 146 S CB -0.855 62.276 63.200 -0.115 0.000 0.823 146 S HN 0.387 nan 8.310 nan 0.000 0.469 147 Q N 1.696 121.556 119.800 0.100 0.000 2.016 147 Q HA -0.070 4.272 4.340 0.003 0.000 0.200 147 Q C 2.186 178.321 176.000 0.225 0.000 0.978 147 Q CA 2.058 57.953 55.803 0.153 0.000 0.833 147 Q CB -0.499 28.269 28.738 0.050 0.000 0.895 147 Q HN 0.819 nan 8.270 nan 0.000 0.427 148 E N -0.651 119.672 120.200 0.205 0.000 2.033 148 E HA -0.270 4.082 4.350 0.003 0.000 0.199 148 E C 2.050 178.792 176.600 0.236 0.000 1.011 148 E CA 1.917 58.448 56.400 0.219 0.000 0.815 148 E CB -0.504 29.326 29.700 0.217 0.000 0.755 148 E HN 0.492 nan 8.360 nan 0.000 0.451 149 S N 0.636 116.489 115.700 0.255 0.000 2.400 149 S HA -0.211 4.261 4.470 0.003 0.000 0.232 149 S C 2.319 177.035 174.600 0.193 0.000 1.025 149 S CA 1.474 59.808 58.200 0.224 0.000 0.993 149 S CB -1.182 62.116 63.200 0.164 0.000 0.808 149 S HN 0.572 nan 8.310 nan 0.000 0.478 150 C N 0.188 119.601 119.300 0.189 0.000 2.419 150 C HA 0.316 4.778 4.460 0.003 0.000 0.283 150 C C 2.518 177.692 174.990 0.306 0.000 1.373 150 C CA 1.232 60.386 59.018 0.227 0.000 1.781 150 C CB -1.562 26.322 27.740 0.241 0.000 1.886 150 C HN 0.701 nan 8.230 nan 0.000 0.520 151 L N -0.492 120.891 121.223 0.267 0.000 2.592 151 L HA 0.239 4.581 4.340 0.003 0.000 0.227 151 L C 2.268 179.298 176.870 0.267 0.000 1.127 151 L CA 1.559 56.503 54.840 0.174 0.000 0.884 151 L CB -1.253 40.885 42.059 0.131 0.000 1.065 151 L HN 0.584 nan 8.230 nan 0.000 0.457 152 Q N -0.992 119.005 119.800 0.328 0.000 2.511 152 Q HA 0.314 4.656 4.340 0.003 0.000 0.236 152 Q C 1.871 178.141 176.000 0.449 0.000 0.893 152 Q CA 0.495 56.517 55.803 0.366 0.000 0.947 152 Q CB 1.048 29.916 28.738 0.217 0.000 1.110 152 Q HN 0.863 nan 8.270 nan 0.000 0.591 153 G N 0.422 109.399 108.800 0.295 0.000 4.644 153 G HA2 0.528 4.490 3.960 0.003 0.000 0.307 153 G HA3 0.528 4.490 3.960 0.003 0.000 0.307 153 G C 0.218 175.151 174.900 0.054 0.000 1.331 153 G CA 0.237 45.446 45.100 0.181 0.000 1.059 153 G HN 0.395 nan 8.290 nan 0.000 0.590 154 G N -0.215 108.545 108.800 -0.066 0.000 2.400 154 G HA2 0.415 4.377 3.960 0.003 0.000 0.301 154 G HA3 0.415 4.377 3.960 0.003 0.000 0.301 154 G C 0.785 175.452 174.900 -0.388 0.000 1.154 154 G CA -0.134 44.706 45.100 -0.434 0.000 0.852 154 G HN 0.170 nan 8.290 nan 0.000 0.511 155 S N 0.276 115.820 115.700 -0.260 0.000 2.414 155 S HA 0.326 4.798 4.470 0.003 0.000 0.227 155 S C 1.038 175.483 174.600 -0.259 0.000 1.022 155 S CA 0.971 59.090 58.200 -0.135 0.000 0.958 155 S CB 0.097 63.342 63.200 0.074 0.000 0.797 155 S HN 1.127 nan 8.310 nan 0.000 0.493 156 A N 0.190 122.761 122.820 -0.415 0.000 2.572 156 A HA 0.751 5.073 4.320 0.003 0.000 0.295 156 A C -1.976 175.258 177.584 -0.583 0.000 1.072 156 A CA -0.684 51.124 52.037 -0.382 0.000 0.691 156 A CB 0.908 19.765 19.000 -0.238 0.000 1.291 156 A HN 0.233 nan 8.150 nan 0.000 0.404 157 Y N 0.199 120.406 120.300 -0.155 0.000 2.376 157 Y HA 0.534 5.086 4.550 0.003 0.000 0.340 157 Y C -0.136 175.678 175.900 -0.144 0.000 0.965 157 Y CA -0.752 57.254 58.100 -0.158 0.000 1.078 157 Y CB 2.467 40.816 38.460 -0.186 0.000 1.193 157 Y HN 0.384 nan 8.280 nan 0.000 0.452 158 V N 5.784 125.697 119.914 -0.002 0.000 2.313 158 V HA 0.336 4.458 4.120 0.003 0.000 0.278 158 V C -0.196 175.862 176.094 -0.059 0.000 1.017 158 V CA -0.681 61.579 62.300 -0.068 0.000 0.823 158 V CB 0.615 32.352 31.823 -0.142 0.000 1.010 158 V HN 0.597 nan 8.190 nan 0.000 0.443 159 I N 5.803 126.344 120.570 -0.048 0.000 2.301 159 I HA 0.339 4.511 4.170 0.003 0.000 0.292 159 I C -0.180 175.941 176.117 0.007 0.000 1.046 159 I CA -0.377 60.895 61.300 -0.047 0.000 1.282 159 I CB 1.294 39.270 38.000 -0.041 0.000 1.409 159 I HN 0.260 nan 8.210 nan 0.000 0.484 160 V N 7.407 127.320 119.914 -0.001 0.000 2.472 160 V HA 0.419 4.541 4.120 0.003 0.000 0.290 160 V C -0.419 175.748 176.094 0.122 0.000 1.037 160 V CA -0.604 61.691 62.300 -0.009 0.000 0.908 160 V CB 1.082 32.879 31.823 -0.042 0.000 0.985 160 V HN 0.621 nan 8.190 nan 0.000 0.454 161 Y N 1.350 121.694 120.300 0.073 0.000 2.633 161 Y HA 0.807 5.359 4.550 0.003 0.000 0.339 161 Y C 0.006 175.960 175.900 0.089 0.000 1.045 161 Y CA -1.352 56.813 58.100 0.108 0.000 1.098 161 Y CB 1.683 40.260 38.460 0.195 0.000 1.296 161 Y HN 0.464 nan 8.280 nan 0.000 0.494 162 S N 1.175 117.052 115.700 0.295 0.000 2.457 162 S HA 0.294 4.766 4.470 0.003 0.000 0.289 162 S C 0.821 175.613 174.600 0.319 0.000 1.163 162 S CA -0.608 57.698 58.200 0.176 0.000 1.078 162 S CB -0.026 63.251 63.200 0.129 0.000 0.987 162 S HN 0.828 nan 8.310 nan 0.000 0.482 163 I N 3.394 124.079 120.570 0.192 0.000 2.700 163 I HA 0.119 4.291 4.170 0.003 0.000 0.261 163 I C 1.663 177.855 176.117 0.124 0.000 1.219 163 I CA 1.494 62.920 61.300 0.210 0.000 1.463 163 I CB -0.322 37.747 38.000 0.115 0.000 1.092 163 I HN 0.575 nan 8.210 nan 0.000 0.452 164 A N -0.108 122.774 122.820 0.104 0.000 2.275 164 A HA 0.127 4.449 4.320 0.003 0.000 0.212 164 A C 0.420 178.051 177.584 0.078 0.000 1.201 164 A CA 0.343 52.423 52.037 0.071 0.000 0.843 164 A CB -0.319 18.713 19.000 0.053 0.000 0.873 164 A HN 0.499 nan 8.150 nan 0.000 0.492 165 D N -1.159 119.308 120.400 0.112 0.000 2.346 165 D HA 0.349 4.991 4.640 0.003 0.000 0.255 165 D C 0.866 177.240 176.300 0.124 0.000 1.276 165 D CA -0.499 53.566 54.000 0.107 0.000 0.941 165 D CB 0.825 41.693 40.800 0.114 0.000 1.199 165 D HN 0.002 nan 8.370 nan 0.000 0.537 166 R N 2.332 122.886 120.500 0.090 0.000 2.113 166 R HA -0.110 4.232 4.340 0.003 0.000 0.244 166 R C 2.053 178.427 176.300 0.124 0.000 1.142 166 R CA 2.345 58.505 56.100 0.099 0.000 0.953 166 R CB -0.683 29.656 30.300 0.066 0.000 0.860 166 R HN 0.507 nan 8.270 nan 0.000 0.438 167 G N -0.961 107.893 108.800 0.090 0.000 2.469 167 G HA2 -0.343 3.619 3.960 0.003 0.000 0.219 167 G HA3 -0.343 3.619 3.960 0.003 0.000 0.219 167 G C 1.472 176.421 174.900 0.082 0.000 1.150 167 G CA 1.322 46.465 45.100 0.073 0.000 0.763 167 G HN 0.557 nan 8.290 nan 0.000 0.561 168 S N 0.019 115.792 115.700 0.121 0.000 2.402 168 S HA -0.051 4.421 4.470 0.003 0.000 0.229 168 S C 2.129 176.814 174.600 0.142 0.000 1.021 168 S CA 1.259 59.550 58.200 0.150 0.000 0.974 168 S CB -0.457 62.866 63.200 0.205 0.000 0.800 168 S HN 0.326 nan 8.310 nan 0.000 0.484 169 F N 3.110 123.009 119.950 -0.086 0.000 2.146 169 F HA -0.016 4.513 4.527 0.004 0.000 0.298 169 F C 2.449 178.120 175.800 -0.215 0.000 1.096 169 F CA 1.711 59.489 58.000 -0.370 0.000 1.275 169 F CB -0.832 37.856 39.000 -0.521 0.000 1.008 169 F HN 0.188 nan 8.300 nan 0.000 0.480 170 E N -0.244 119.848 120.200 -0.180 0.000 2.118 170 E HA -0.208 4.144 4.350 0.003 0.000 0.195 170 E C 2.550 179.020 176.600 -0.217 0.000 0.992 170 E CA 1.275 57.532 56.400 -0.239 0.000 0.804 170 E CB -0.955 28.704 29.700 -0.067 0.000 0.741 170 E HN 0.730 nan 8.360 nan 0.000 0.458 171 S N 0.381 116.013 115.700 -0.113 0.000 2.414 171 S HA 0.120 4.592 4.470 0.003 0.000 0.227 171 S C 2.324 176.862 174.600 -0.103 0.000 1.022 171 S CA 0.776 58.935 58.200 -0.069 0.000 0.958 171 S CB -0.225 62.989 63.200 0.023 0.000 0.797 171 S HN 0.449 nan 8.310 nan 0.000 0.493 172 A N 2.037 124.790 122.820 -0.111 0.000 1.873 172 A HA -0.091 4.231 4.320 0.003 0.000 0.218 172 A C 2.458 179.911 177.584 -0.218 0.000 1.193 172 A CA 2.100 54.075 52.037 -0.104 0.000 0.629 172 A CB -1.642 17.380 19.000 0.036 0.000 0.826 172 A HN 0.546 nan 8.150 nan 0.000 0.447 173 S N -0.978 114.484 115.700 -0.397 0.000 2.368 173 S HA -0.224 4.248 4.470 0.003 0.000 0.226 173 S C 2.113 176.542 174.600 -0.285 0.000 1.044 173 S CA 2.014 59.965 58.200 -0.416 0.000 1.062 173 S CB -0.375 62.448 63.200 -0.629 0.000 0.931 173 S HN 0.660 nan 8.310 nan 0.000 0.440 174 E N 0.143 120.202 120.200 -0.236 0.000 2.268 174 E HA 0.039 4.391 4.350 0.003 0.000 0.195 174 E C 1.992 178.479 176.600 -0.189 0.000 0.995 174 E CA 0.793 57.084 56.400 -0.181 0.000 0.836 174 E CB -0.341 29.288 29.700 -0.119 0.000 0.763 174 E HN 0.645 nan 8.360 nan 0.000 0.491 175 L N 0.020 121.127 121.223 -0.194 0.000 2.095 175 L HA -0.044 4.298 4.340 0.003 0.000 0.204 175 L C 2.817 179.522 176.870 -0.274 0.000 1.080 175 L CA 1.693 56.400 54.840 -0.222 0.000 0.759 175 L CB -0.394 41.519 42.059 -0.244 0.000 0.914 175 L HN 0.273 nan 8.230 nan 0.000 0.439 176 R N 0.440 120.775 120.500 -0.274 0.000 2.105 176 R HA -0.169 4.173 4.340 0.003 0.000 0.239 176 R C 1.998 178.006 176.300 -0.488 0.000 1.135 176 R CA 1.605 57.518 56.100 -0.312 0.000 0.967 176 R CB -0.804 29.350 30.300 -0.244 0.000 0.861 176 R HN 0.283 nan 8.270 nan 0.000 0.442 177 I N 1.872 122.112 120.570 -0.549 0.000 2.252 177 I HA -0.270 3.902 4.170 0.003 0.000 0.245 177 I C 2.865 178.748 176.117 -0.389 0.000 1.102 177 I CA 1.828 62.725 61.300 -0.671 0.000 1.385 177 I CB -0.481 37.242 38.000 -0.462 0.000 1.064 177 I HN 0.427 nan 8.210 nan 0.000 0.414 178 Q N 1.259 120.898 119.800 -0.268 0.000 2.172 178 Q HA -0.127 4.215 4.340 0.003 0.000 0.200 178 Q C 2.204 178.095 176.000 -0.181 0.000 0.964 178 Q CA 1.199 56.893 55.803 -0.182 0.000 0.855 178 Q CB -0.388 28.274 28.738 -0.126 0.000 0.918 178 Q HN 0.454 nan 8.270 nan 0.000 0.444 179 L N 0.362 121.450 121.223 -0.225 0.000 1.994 179 L HA -0.125 4.217 4.340 0.003 0.000 0.208 179 L C 2.760 179.591 176.870 -0.065 0.000 1.071 179 L CA 1.217 55.955 54.840 -0.172 0.000 0.745 179 L CB -0.414 41.461 42.059 -0.307 0.000 0.892 179 L HN 0.221 nan 8.230 nan 0.000 0.431 180 R N 0.268 120.693 120.500 -0.124 0.000 2.237 180 R HA -0.092 4.250 4.340 0.003 0.000 0.219 180 R C 2.429 178.716 176.300 -0.021 0.000 1.080 180 R CA 1.122 57.202 56.100 -0.034 0.000 0.995 180 R CB -0.573 29.711 30.300 -0.027 0.000 0.875 180 R HN 0.378 nan 8.270 nan 0.000 0.462 181 R N 0.726 121.178 120.500 -0.080 0.000 2.280 181 R HA -0.035 4.307 4.340 0.003 0.000 0.207 181 R C 1.685 177.929 176.300 -0.092 0.000 1.043 181 R CA 1.630 57.695 56.100 -0.058 0.000 1.006 181 R CB -0.859 29.401 30.300 -0.067 0.000 0.885 181 R HN 0.362 nan 8.270 nan 0.000 0.467 182 T N -1.962 112.494 114.554 -0.163 0.000 3.058 182 T HA 0.174 4.526 4.350 0.003 0.000 0.247 182 T C -0.012 174.471 174.700 -0.360 0.000 0.987 182 T CA 0.127 62.032 62.100 -0.324 0.000 1.062 182 T CB 0.186 68.726 68.868 -0.547 0.000 1.048 182 T HN 0.658 nan 8.240 nan 0.000 0.468 183 H N 1.740 120.817 119.070 0.011 0.000 2.551 183 H HA 0.537 5.095 4.556 0.003 0.000 0.321 183 H C -0.396 174.961 175.328 0.047 0.000 1.028 183 H CA -0.661 55.415 56.048 0.047 0.000 1.215 183 H CB 0.845 30.658 29.762 0.086 0.000 1.414 183 H HN 0.178 nan 8.280 nan 0.000 0.480 184 Q N 1.332 121.219 119.800 0.144 0.000 2.394 184 Q HA 0.261 4.603 4.340 0.003 0.000 0.248 184 Q C 0.964 177.028 176.000 0.107 0.000 0.992 184 Q CA 0.058 55.924 55.803 0.106 0.000 0.888 184 Q CB 1.274 30.056 28.738 0.074 0.000 1.257 184 Q HN 0.868 nan 8.270 nan 0.000 0.462 185 A N 2.362 125.236 122.820 0.090 0.000 1.877 185 A HA -0.249 4.073 4.320 0.003 0.000 0.216 185 A C 1.968 179.584 177.584 0.053 0.000 1.186 185 A CA 2.171 54.253 52.037 0.074 0.000 0.620 185 A CB -1.595 17.445 19.000 0.068 0.000 0.822 185 A HN 0.999 nan 8.150 nan 0.000 0.443 186 D N -2.137 118.292 120.400 0.047 0.000 2.190 186 D HA -0.135 4.507 4.640 0.003 0.000 0.200 186 D C 1.750 178.073 176.300 0.038 0.000 0.992 186 D CA 3.011 57.033 54.000 0.036 0.000 0.854 186 D CB -1.090 39.731 40.800 0.034 0.000 0.936 186 D HN 0.960 nan 8.370 nan 0.000 0.462 187 H N -1.882 117.220 119.070 0.053 0.000 2.460 187 H HA 0.617 5.175 4.556 0.003 0.000 0.297 187 H C 1.201 176.556 175.328 0.046 0.000 1.023 187 H CA 0.896 56.978 56.048 0.057 0.000 1.321 187 H CB 0.491 30.301 29.762 0.079 0.000 1.455 187 H HN 0.403 nan 8.280 nan 0.000 0.539 188 V N 2.931 122.882 119.914 0.063 0.000 2.376 188 V HA 0.382 4.504 4.120 0.003 0.000 0.287 188 V C -2.810 173.301 176.094 0.028 0.000 1.015 188 V CA -2.084 60.239 62.300 0.038 0.000 0.834 188 V CB 1.515 33.385 31.823 0.077 0.000 1.001 188 V HN 0.371 nan 8.190 nan 0.000 0.428 189 P HA 0.428 nan 4.420 nan 0.000 0.276 189 P C -0.708 176.595 177.300 0.004 0.000 1.230 189 P CA 0.025 63.113 63.100 -0.020 0.000 0.776 189 P CB 0.801 32.458 31.700 -0.071 0.000 0.888 190 I N 3.835 124.422 120.570 0.028 0.000 2.447 190 I HA 0.330 4.502 4.170 0.003 0.000 0.287 190 I C -0.446 175.684 176.117 0.022 0.000 1.023 190 I CA -0.873 60.452 61.300 0.041 0.000 1.083 190 I CB 1.585 39.614 38.000 0.047 0.000 1.245 190 I HN 0.048 nan 8.210 nan 0.000 0.434 191 I N 6.788 127.354 120.570 -0.006 0.000 2.354 191 I HA 0.311 4.483 4.170 0.003 0.000 0.292 191 I C -0.323 175.801 176.117 0.012 0.000 0.989 191 I CA -0.998 60.291 61.300 -0.018 0.000 1.188 191 I CB 1.341 39.278 38.000 -0.104 0.000 1.342 191 I HN 0.349 nan 8.210 nan 0.000 0.457 192 L N 8.341 129.626 121.223 0.104 0.000 2.260 192 L HA 0.506 4.848 4.340 0.003 0.000 0.289 192 L C -0.568 176.382 176.870 0.134 0.000 1.057 192 L CA -0.018 54.946 54.840 0.207 0.000 0.811 192 L CB 1.062 43.342 42.059 0.368 0.000 1.184 192 L HN 0.320 nan 8.230 nan 0.000 0.429 193 V N 4.769 124.668 119.914 -0.024 0.000 2.409 193 V HA 0.590 4.712 4.120 0.003 0.000 0.291 193 V C 0.616 176.379 176.094 -0.552 0.000 1.020 193 V CA -0.464 61.671 62.300 -0.275 0.000 0.848 193 V CB 1.443 33.102 31.823 -0.273 0.000 0.990 193 V HN 0.878 nan 8.190 nan 0.000 0.430 194 G N 3.148 111.530 108.800 -0.696 0.000 2.571 194 G HA2 0.351 4.313 3.960 0.003 0.000 0.327 194 G HA3 0.351 4.313 3.960 0.003 0.000 0.327 194 G C -0.289 174.323 174.900 -0.480 0.000 1.008 194 G CA -0.312 44.194 45.100 -0.989 0.000 1.136 194 G HN 0.621 nan 8.290 nan 0.000 0.444 195 N N 1.280 119.745 118.700 -0.391 0.000 2.434 195 N HA 0.280 5.022 4.740 0.003 0.000 0.266 195 N C 0.694 176.146 175.510 -0.097 0.000 1.223 195 N CA -0.420 52.515 53.050 -0.192 0.000 0.972 195 N CB 0.471 38.875 38.487 -0.137 0.000 1.207 195 N HN 0.499 nan 8.380 nan 0.000 0.525 196 K N -0.659 119.713 120.400 -0.047 0.000 3.251 196 K HA -0.194 4.128 4.320 0.003 0.000 0.282 196 K C 0.412 177.013 176.600 0.001 0.000 1.201 196 K CA 0.554 56.836 56.287 -0.009 0.000 0.827 196 K CB -2.029 30.476 32.500 0.008 0.000 1.286 196 K HN 0.529 nan 8.250 nan 0.000 0.503 197 A N 1.670 124.491 122.820 0.001 0.000 2.076 197 A HA -0.223 4.099 4.320 0.003 0.000 0.220 197 A C 1.933 179.522 177.584 0.009 0.000 1.160 197 A CA 1.890 53.937 52.037 0.017 0.000 0.653 197 A CB -0.318 18.713 19.000 0.052 0.000 0.801 197 A HN 0.654 nan 8.150 nan 0.000 0.455 198 D N 0.090 120.495 120.400 0.008 0.000 2.310 198 D HA -0.115 4.527 4.640 0.003 0.000 0.212 198 D C 0.846 177.145 176.300 -0.002 0.000 0.965 198 D CA 0.530 54.527 54.000 -0.006 0.000 0.879 198 D CB -0.388 40.411 40.800 -0.001 0.000 0.921 198 D HN 0.468 nan 8.370 nan 0.000 0.510 199 L N 1.201 122.428 121.223 0.006 0.000 2.672 199 L HA 0.240 4.582 4.340 0.003 0.000 0.238 199 L C 1.911 178.787 176.870 0.009 0.000 1.392 199 L CA -0.513 54.332 54.840 0.010 0.000 1.238 199 L CB 0.122 42.191 42.059 0.017 0.000 1.548 199 L HN -0.001 nan 8.230 nan 0.000 0.423 200 A N 0.748 123.570 122.820 0.002 0.000 1.933 200 A HA -0.157 4.165 4.320 0.003 0.000 0.218 200 A C 2.388 179.974 177.584 0.003 0.000 1.175 200 A CA 1.201 53.239 52.037 0.001 0.000 0.628 200 A CB -0.187 18.808 19.000 -0.007 0.000 0.814 200 A HN 0.551 nan 8.150 nan 0.000 0.444 201 R N -1.238 119.264 120.500 0.003 0.000 2.148 201 R HA -0.079 4.263 4.340 0.003 0.000 0.227 201 R C 1.230 177.535 176.300 0.007 0.000 1.103 201 R CA 1.336 57.439 56.100 0.004 0.000 0.983 201 R CB -0.413 29.889 30.300 0.003 0.000 0.874 201 R HN 0.565 nan 8.270 nan 0.000 0.451 202 C N 0.336 119.642 119.300 0.011 0.000 2.855 202 C HA 0.200 4.662 4.460 0.003 0.000 0.279 202 C C 0.964 175.966 174.990 0.019 0.000 1.270 202 C CA -0.909 58.118 59.018 0.015 0.000 1.702 202 C CB -1.259 26.492 27.740 0.019 0.000 1.949 202 C HN 0.324 nan 8.230 nan 0.000 0.618 203 R N 2.015 122.525 120.500 0.016 0.000 2.504 203 R HA -0.037 4.305 4.340 0.003 0.000 0.291 203 R C 0.694 177.000 176.300 0.010 0.000 0.974 203 R CA 1.055 57.166 56.100 0.018 0.000 1.077 203 R CB 0.318 30.626 30.300 0.013 0.000 0.926 203 R HN 0.555 nan 8.270 nan 0.000 0.407 204 E N 2.537 122.744 120.200 0.012 0.000 2.290 204 E HA 0.056 4.408 4.350 0.003 0.000 0.199 204 E C -0.297 176.271 176.600 -0.054 0.000 0.912 204 E CA 0.139 56.535 56.400 -0.007 0.000 0.924 204 E CB 0.757 30.465 29.700 0.013 0.000 0.901 204 E HN 0.338 nan 8.360 nan 0.000 0.487 205 V N 2.502 122.366 119.914 -0.083 0.000 2.439 205 V HA 0.161 4.283 4.120 0.003 0.000 0.282 205 V C 0.261 176.270 176.094 -0.142 0.000 1.039 205 V CA -0.659 61.497 62.300 -0.241 0.000 0.913 205 V CB 1.404 32.963 31.823 -0.441 0.000 0.983 205 V HN 0.163 nan 8.190 nan 0.000 0.460 206 S N 3.853 119.451 115.700 -0.169 0.000 2.632 206 S HA 0.339 4.811 4.470 0.003 0.000 0.271 206 S C 1.031 175.600 174.600 -0.052 0.000 1.260 206 S CA -0.505 57.648 58.200 -0.079 0.000 1.010 206 S CB 1.665 64.822 63.200 -0.072 0.000 0.965 206 S HN 0.352 nan 8.310 nan 0.000 0.534 207 V N 2.307 122.239 119.914 0.029 0.000 2.392 207 V HA -0.162 3.960 4.120 0.003 0.000 0.249 207 V C 2.769 178.856 176.094 -0.012 0.000 1.059 207 V CA 2.256 64.626 62.300 0.116 0.000 1.051 207 V CB -1.143 30.764 31.823 0.141 0.000 0.658 207 V HN 0.982 nan 8.190 nan 0.000 0.455 208 E N 1.266 121.435 120.200 -0.052 0.000 2.152 208 E HA -0.244 4.108 4.350 0.003 0.000 0.192 208 E C 1.857 178.367 176.600 -0.151 0.000 0.983 208 E CA 1.440 57.784 56.400 -0.094 0.000 0.818 208 E CB -0.421 29.248 29.700 -0.051 0.000 0.758 208 E HN 0.873 nan 8.360 nan 0.000 0.467 209 E N 1.401 121.506 120.200 -0.158 0.000 2.150 209 E HA -0.046 4.306 4.350 0.003 0.000 0.193 209 E C 2.271 178.772 176.600 -0.165 0.000 0.985 209 E CA 0.947 57.258 56.400 -0.149 0.000 0.814 209 E CB -0.429 29.157 29.700 -0.191 0.000 0.752 209 E HN 0.329 nan 8.360 nan 0.000 0.466 210 G N 1.760 110.368 108.800 -0.320 0.000 2.404 210 G HA2 -0.257 3.705 3.960 0.003 0.000 0.215 210 G HA3 -0.257 3.705 3.960 0.003 0.000 0.215 210 G C 1.676 175.966 174.900 -1.017 0.000 1.174 210 G CA 0.669 45.531 45.100 -0.397 0.000 0.780 210 G HN 0.071 nan 8.290 nan 0.000 0.537 211 R N 0.510 120.298 120.500 -1.187 0.000 2.094 211 R HA -0.084 4.258 4.340 0.003 0.000 0.239 211 R C 3.039 179.150 176.300 -0.316 0.000 1.137 211 R CA 1.457 57.098 56.100 -0.764 0.000 0.943 211 R CB -0.457 29.646 30.300 -0.328 0.000 0.850 211 R HN 0.354 nan 8.270 nan 0.000 0.433 212 A N 0.349 123.050 122.820 -0.197 0.000 1.902 212 A HA -0.235 4.087 4.320 0.003 0.000 0.217 212 A C 2.404 179.973 177.584 -0.026 0.000 1.181 212 A CA 1.623 53.613 52.037 -0.078 0.000 0.623 212 A CB -1.118 17.856 19.000 -0.044 0.000 0.818 212 A HN 0.599 nan 8.150 nan 0.000 0.443 213 C N -0.696 118.607 119.300 0.006 0.000 2.413 213 C HA 0.041 4.503 4.460 0.003 0.000 0.277 213 C C 3.159 178.193 174.990 0.072 0.000 1.265 213 C CA 1.230 60.287 59.018 0.064 0.000 1.752 213 C CB -1.370 26.449 27.740 0.131 0.000 1.998 213 C HN 0.669 nan 8.230 nan 0.000 0.489 214 A N -0.167 122.669 122.820 0.027 0.000 1.873 214 A HA -0.047 4.275 4.320 0.003 0.000 0.215 214 A C 2.324 179.952 177.584 0.073 0.000 1.186 214 A CA 2.222 54.307 52.037 0.081 0.000 0.616 214 A CB -0.835 18.226 19.000 0.101 0.000 0.823 214 A HN 0.450 nan 8.150 nan 0.000 0.442 215 V N -0.199 119.728 119.914 0.022 0.000 2.295 215 V HA -0.241 3.881 4.120 0.003 0.000 0.246 215 V C 2.551 178.641 176.094 -0.005 0.000 1.049 215 V CA 1.943 64.248 62.300 0.009 0.000 1.024 215 V CB -0.973 30.839 31.823 -0.017 0.000 0.648 215 V HN 0.356 nan 8.190 nan 0.000 0.447 216 V N -1.033 118.872 119.914 -0.015 0.000 2.370 216 V HA -0.263 3.859 4.120 0.003 0.000 0.252 216 V C 1.658 177.577 176.094 -0.292 0.000 1.068 216 V CA 2.165 64.383 62.300 -0.136 0.000 1.061 216 V CB -0.648 31.121 31.823 -0.091 0.000 0.656 216 V HN 0.566 nan 8.190 nan 0.000 0.455 217 F N -0.924 119.019 119.950 -0.012 0.000 2.791 217 F HA 0.341 4.870 4.527 0.003 0.000 0.308 217 F C 0.582 176.384 175.800 0.003 0.000 1.138 217 F CA -0.686 57.309 58.000 -0.008 0.000 1.294 217 F CB 0.077 39.067 39.000 -0.016 0.000 0.975 217 F HN 0.063 nan 8.300 nan 0.000 0.512 218 D N 0.497 120.958 120.400 0.102 0.000 2.704 218 D HA -0.218 4.424 4.640 0.003 0.000 0.232 218 D C -0.101 176.256 176.300 0.094 0.000 1.183 218 D CA 0.499 54.544 54.000 0.075 0.000 0.647 218 D CB -1.177 39.653 40.800 0.049 0.000 1.013 218 D HN 0.185 nan 8.370 nan 0.000 0.415 219 C N 0.691 120.059 119.300 0.113 0.000 2.362 219 C HA 0.356 4.818 4.460 0.003 0.000 0.363 219 C C 1.084 176.135 174.990 0.102 0.000 1.220 219 C CA -0.869 58.211 59.018 0.102 0.000 2.379 219 C CB 1.479 29.290 27.740 0.118 0.000 2.351 219 C HN 0.125 nan 8.230 nan 0.000 0.582 220 K N 0.698 121.151 120.400 0.088 0.000 2.090 220 K HA 0.603 4.925 4.320 0.003 0.000 0.249 220 K C -0.939 175.768 176.600 0.179 0.000 0.995 220 K CA -0.183 56.164 56.287 0.100 0.000 0.914 220 K CB 1.119 33.639 32.500 0.033 0.000 1.057 220 K HN 0.650 nan 8.250 nan 0.000 0.462 221 F N 1.564 121.513 119.950 -0.002 0.000 2.569 221 F HA 0.590 5.119 4.527 0.003 0.000 0.312 221 F C -1.203 174.581 175.800 -0.026 0.000 1.109 221 F CA -1.001 57.004 58.000 0.007 0.000 0.919 221 F CB 1.111 40.139 39.000 0.046 0.000 1.211 221 F HN 0.431 nan 8.300 nan 0.000 0.446 222 I N 4.101 124.140 120.570 -0.885 0.000 2.918 222 I HA 0.379 4.551 4.170 0.003 0.000 0.301 222 I C -1.635 173.922 176.117 -0.933 0.000 1.312 222 I CA -0.491 60.335 61.300 -0.790 0.000 1.007 222 I CB 2.409 40.156 38.000 -0.422 0.000 1.281 222 I HN 0.646 nan 8.210 nan 0.000 0.440 223 E N 3.764 123.582 120.200 -0.636 0.000 2.166 223 E HA 0.469 4.821 4.350 0.003 0.000 0.275 223 E C -1.059 175.359 176.600 -0.303 0.000 0.941 223 E CA -0.542 55.614 56.400 -0.408 0.000 0.784 223 E CB 2.172 31.747 29.700 -0.209 0.000 1.115 223 E HN 0.646 nan 8.360 nan 0.000 0.399 224 T N -1.007 113.394 114.554 -0.254 0.000 2.907 224 T HA 0.598 4.950 4.350 0.003 0.000 0.290 224 T C -0.438 174.229 174.700 -0.055 0.000 1.066 224 T CA -0.920 61.047 62.100 -0.223 0.000 1.012 224 T CB 1.828 70.552 68.868 -0.241 0.000 1.184 224 T HN 0.224 nan 8.240 nan 0.000 0.522 225 S N -0.716 114.987 115.700 0.005 0.000 2.736 225 S HA 0.596 5.068 4.470 0.003 0.000 0.285 225 S C 0.937 175.549 174.600 0.021 0.000 1.163 225 S CA -0.177 58.041 58.200 0.032 0.000 1.025 225 S CB 0.845 64.094 63.200 0.081 0.000 1.030 225 S HN 1.148 nan 8.310 nan 0.000 0.486 226 A N 3.379 126.203 122.820 0.005 0.000 2.014 226 A HA 0.026 4.348 4.320 0.003 0.000 0.218 226 A C 2.075 179.673 177.584 0.023 0.000 1.163 226 A CA 1.973 54.019 52.037 0.015 0.000 0.652 226 A CB -1.049 17.958 19.000 0.012 0.000 0.808 226 A HN 1.053 nan 8.150 nan 0.000 0.449 227 T N -4.117 110.450 114.554 0.022 0.000 3.014 227 T HA 0.051 4.403 4.350 0.003 0.000 0.263 227 T C 1.472 176.186 174.700 0.024 0.000 1.078 227 T CA 1.187 63.299 62.100 0.021 0.000 1.135 227 T CB -0.273 68.605 68.868 0.017 0.000 0.895 227 T HN 0.079 nan 8.240 nan 0.000 0.480 228 L N 0.578 121.821 121.223 0.033 0.000 2.558 228 L HA 0.334 4.676 4.340 0.003 0.000 0.225 228 L C 0.972 177.876 176.870 0.058 0.000 1.128 228 L CA 0.331 55.194 54.840 0.039 0.000 0.868 228 L CB -1.785 40.297 42.059 0.039 0.000 1.006 228 L HN 0.615 nan 8.230 nan 0.000 0.454 229 Q N -0.601 119.233 119.800 0.057 0.000 2.452 229 Q HA -0.256 4.086 4.340 0.003 0.000 0.318 229 Q C 0.215 176.268 176.000 0.088 0.000 1.386 229 Q CA 0.828 56.665 55.803 0.056 0.000 0.872 229 Q CB -1.731 27.032 28.738 0.042 0.000 1.151 229 Q HN 0.837 nan 8.270 nan 0.000 0.417 230 H N 0.539 119.599 119.070 -0.017 0.000 2.481 230 H HA 0.221 4.779 4.556 0.004 0.000 0.333 230 H C 0.606 175.906 175.328 -0.046 0.000 1.066 230 H CA -0.380 55.650 56.048 -0.029 0.000 1.209 230 H CB 0.800 30.541 29.762 -0.035 0.000 1.445 230 H HN 0.323 nan 8.280 nan 0.000 0.488 231 N N 3.108 121.519 118.700 -0.482 0.000 2.863 231 N HA -0.202 4.540 4.740 0.003 0.000 0.245 231 N C 1.131 176.484 175.510 -0.261 0.000 1.001 231 N CA 1.174 53.940 53.050 -0.473 0.000 0.901 231 N CB -1.207 36.832 38.487 -0.746 0.000 1.124 231 N HN 0.408 nan 8.380 nan 0.000 0.582 232 V N -0.137 119.696 119.914 -0.134 0.000 2.346 232 V HA -0.077 4.045 4.120 0.003 0.000 0.244 232 V C 2.441 178.591 176.094 0.092 0.000 1.037 232 V CA 2.155 64.436 62.300 -0.031 0.000 1.029 232 V CB -0.724 31.139 31.823 0.066 0.000 0.663 232 V HN 0.485 nan 8.190 nan 0.000 0.454 233 A N 0.228 123.107 122.820 0.099 0.000 1.892 233 A HA -0.285 4.037 4.320 0.003 0.000 0.218 233 A C 2.079 179.708 177.584 0.075 0.000 1.188 233 A CA 2.267 54.384 52.037 0.132 0.000 0.631 233 A CB -0.568 18.476 19.000 0.072 0.000 0.822 233 A HN 0.580 nan 8.150 nan 0.000 0.447 234 E N -0.606 119.581 120.200 -0.021 0.000 2.153 234 E HA -0.130 4.222 4.350 0.003 0.000 0.194 234 E C 1.829 178.359 176.600 -0.116 0.000 0.988 234 E CA 0.993 57.354 56.400 -0.064 0.000 0.811 234 E CB -0.324 29.314 29.700 -0.103 0.000 0.746 234 E HN 0.569 nan 8.360 nan 0.000 0.466 235 L N -0.307 120.795 121.223 -0.202 0.000 1.976 235 L HA -0.124 4.218 4.340 0.003 0.000 0.209 235 L C 1.741 178.407 176.870 -0.342 0.000 1.071 235 L CA 1.815 56.439 54.840 -0.360 0.000 0.746 235 L CB -0.578 41.124 42.059 -0.595 0.000 0.890 235 L HN 0.045 nan 8.230 nan 0.000 0.432 236 F N 0.304 120.221 119.950 -0.056 0.000 2.259 236 F HA -0.067 4.461 4.527 0.003 0.000 0.298 236 F C 2.472 178.266 175.800 -0.010 0.000 1.088 236 F CA 1.322 59.299 58.000 -0.039 0.000 1.358 236 F CB -0.600 38.438 39.000 0.063 0.000 1.040 236 F HN 0.220 nan 8.300 nan 0.000 0.505 237 E N -0.143 120.147 120.200 0.150 0.000 2.106 237 E HA -0.114 4.238 4.350 0.003 0.000 0.192 237 E C 2.609 179.220 176.600 0.018 0.000 0.984 237 E CA 0.877 57.327 56.400 0.083 0.000 0.806 237 E CB -0.543 29.194 29.700 0.061 0.000 0.750 237 E HN 0.456 nan 8.360 nan 0.000 0.458 238 G N 1.008 109.791 108.800 -0.028 0.000 2.418 238 G HA2 -0.230 3.732 3.960 0.003 0.000 0.217 238 G HA3 -0.230 3.732 3.960 0.003 0.000 0.217 238 G C 1.748 176.606 174.900 -0.069 0.000 1.158 238 G CA 0.706 45.772 45.100 -0.058 0.000 0.771 238 G HN 0.112 nan 8.290 nan 0.000 0.545 239 V N 0.618 120.482 119.914 -0.084 0.000 2.287 239 V HA -0.198 3.924 4.120 0.003 0.000 0.248 239 V C 3.013 179.043 176.094 -0.107 0.000 1.053 239 V CA 1.542 63.782 62.300 -0.101 0.000 1.027 239 V CB -0.629 31.133 31.823 -0.101 0.000 0.646 239 V HN 0.239 nan 8.190 nan 0.000 0.447 240 V N -0.072 119.812 119.914 -0.049 0.000 2.282 240 V HA -0.319 3.803 4.120 0.003 0.000 0.249 240 V C 2.655 178.700 176.094 -0.082 0.000 1.057 240 V CA 2.352 64.617 62.300 -0.057 0.000 1.032 240 V CB -0.768 31.075 31.823 0.033 0.000 0.645 240 V HN 0.490 nan 8.190 nan 0.000 0.447 241 R N -0.568 119.902 120.500 -0.049 0.000 2.091 241 R HA -0.179 4.163 4.340 0.003 0.000 0.238 241 R C 2.405 178.667 176.300 -0.064 0.000 1.136 241 R CA 1.431 57.506 56.100 -0.041 0.000 0.959 241 R CB -0.383 29.902 30.300 -0.026 0.000 0.856 241 R HN 0.515 nan 8.270 nan 0.000 0.437 242 Q N 0.681 120.432 119.800 -0.081 0.000 2.124 242 Q HA -0.092 4.250 4.340 0.003 0.000 0.202 242 Q C 2.273 178.198 176.000 -0.124 0.000 0.977 242 Q CA 1.214 56.967 55.803 -0.084 0.000 0.850 242 Q CB -0.241 28.449 28.738 -0.080 0.000 0.901 242 Q HN 0.395 nan 8.270 nan 0.000 0.429 243 L N 0.004 121.098 121.223 -0.215 0.000 2.141 243 L HA -0.146 4.196 4.340 0.003 0.000 0.209 243 L C 2.543 179.275 176.870 -0.230 0.000 1.094 243 L CA 1.010 55.639 54.840 -0.352 0.000 0.763 243 L CB -0.194 41.386 42.059 -0.799 0.000 0.908 243 L HN 0.145 nan 8.230 nan 0.000 0.437 244 R N -0.343 120.074 120.500 -0.138 0.000 2.115 244 R HA -0.068 4.274 4.340 0.003 0.000 0.226 244 R C 2.175 178.467 176.300 -0.014 0.000 1.100 244 R CA 0.944 57.026 56.100 -0.031 0.000 0.980 244 R CB -0.146 30.152 30.300 -0.003 0.000 0.875 244 R HN 0.316 nan 8.270 nan 0.000 0.445 245 L N 0.365 121.570 121.223 -0.030 0.000 2.313 245 L HA -0.040 4.302 4.340 0.003 0.000 0.214 245 L C 1.886 178.751 176.870 -0.009 0.000 1.119 245 L CA 0.296 55.128 54.840 -0.014 0.000 0.809 245 L CB -0.675 41.373 42.059 -0.017 0.000 0.933 245 L HN 0.191 nan 8.230 nan 0.000 0.449 246 R N 0.000 120.488 120.500 -0.020 0.000 2.786 246 R HA 0.000 4.342 4.340 0.003 0.000 0.208 246 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 246 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535