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 3lp6_1_D DATA FIRST_RESID 1 DATA SEQUENCE MTPAGERPRV GVIMGSDSDW PVMADAAAAL AEFDIPAEVR VVSAHRTPEA DATA SEQUENCE MFSYARGAAA RGLEVIIAGA GGAAHLPGMV AAATPLPVIG VPVPLGRLDG DATA SEQUENCE LDSLLSIVQM PAGVPVATVS IGGAGNAGLL AVRMLGAANP QLRARIVAFQ DATA SEQUENCE DRLADVVAAK DAELQRLA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 T N 3.682 118.251 114.554 0.025 0.000 2.814 2 T HA 0.501 4.851 4.350 -0.000 0.000 0.297 2 T C -2.348 172.366 174.700 0.024 0.000 0.956 2 T CA -0.636 61.481 62.100 0.028 0.000 1.123 2 T CB 0.328 69.219 68.868 0.037 0.000 0.902 2 T HN -0.047 nan 8.240 nan 0.000 0.528 3 P HA 0.426 nan 4.420 nan 0.000 0.274 3 P C -0.604 176.707 177.300 0.017 0.000 1.231 3 P CA -0.637 62.473 63.100 0.017 0.000 0.790 3 P CB 0.387 32.095 31.700 0.014 0.000 0.951 4 A N 1.371 124.200 122.820 0.015 0.000 2.445 4 A HA 0.485 4.804 4.320 -0.000 0.000 0.242 4 A C 1.304 178.894 177.584 0.011 0.000 1.075 4 A CA 0.481 52.526 52.037 0.013 0.000 0.777 4 A CB -0.952 18.055 19.000 0.010 0.000 1.013 4 A HN 0.926 nan 8.150 nan 0.000 0.493 5 G N 0.533 109.339 108.800 0.010 0.000 2.141 5 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.231 5 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.231 5 G C -0.047 174.858 174.900 0.009 0.000 0.984 5 G CA 0.301 45.406 45.100 0.008 0.000 0.660 5 G HN 0.838 nan 8.290 nan 0.000 0.525 6 E N 0.305 120.513 120.200 0.012 0.000 2.319 6 E HA 0.387 4.737 4.350 -0.000 0.000 0.268 6 E C 0.531 177.139 176.600 0.012 0.000 1.050 6 E CA -0.715 55.693 56.400 0.012 0.000 0.878 6 E CB 0.906 30.616 29.700 0.016 0.000 1.066 6 E HN 0.356 nan 8.360 nan 0.000 0.406 7 R N 2.517 123.023 120.500 0.010 0.000 2.442 7 R HA 0.157 4.497 4.340 -0.000 0.000 0.291 7 R C -1.967 174.340 176.300 0.012 0.000 1.069 7 R CA -1.420 54.685 56.100 0.008 0.000 1.022 7 R CB -0.205 30.097 30.300 0.003 0.000 0.976 7 R HN 0.295 nan 8.270 nan 0.000 0.443 8 P HA 0.053 nan 4.420 nan 0.000 0.271 8 P C -0.433 176.875 177.300 0.015 0.000 1.218 8 P CA -0.057 63.056 63.100 0.022 0.000 0.780 8 P CB 0.906 32.625 31.700 0.033 0.000 0.901 9 R N 0.606 121.116 120.500 0.018 0.000 2.344 9 R HA 0.266 4.606 4.340 -0.000 0.000 0.209 9 R C -0.053 176.255 176.300 0.013 0.000 0.886 9 R CA 0.150 56.255 56.100 0.010 0.000 1.040 9 R CB 0.631 30.935 30.300 0.007 0.000 1.114 9 R HN 0.287 nan 8.270 nan 0.000 0.547 10 V N 0.122 120.053 119.914 0.027 0.000 2.709 10 V HA 0.526 4.645 4.120 -0.000 0.000 0.308 10 V C -0.173 175.962 176.094 0.068 0.000 1.062 10 V CA -1.097 61.226 62.300 0.038 0.000 0.901 10 V CB 1.939 33.779 31.823 0.029 0.000 1.003 10 V HN 0.213 nan 8.190 nan 0.000 0.425 11 G N 2.227 111.086 108.800 0.099 0.000 2.335 11 G HA2 0.575 4.534 3.960 -0.000 0.000 0.316 11 G HA3 0.575 4.534 3.960 -0.000 0.000 0.316 11 G C -0.981 173.988 174.900 0.116 0.000 1.129 11 G CA -0.396 44.800 45.100 0.161 0.000 0.899 11 G HN 0.550 nan 8.290 nan 0.000 0.448 12 V N 4.779 124.749 119.914 0.094 0.000 2.313 12 V HA 0.451 4.571 4.120 -0.000 0.000 0.278 12 V C 0.355 176.473 176.094 0.040 0.000 1.017 12 V CA -0.520 61.829 62.300 0.081 0.000 0.823 12 V CB 0.356 32.254 31.823 0.125 0.000 1.010 12 V HN 0.732 nan 8.190 nan 0.000 0.443 13 I N 3.489 124.056 120.570 -0.005 0.000 2.957 13 I HA 0.901 5.070 4.170 -0.000 0.000 0.310 13 I C -0.586 175.500 176.117 -0.051 0.000 1.063 13 I CA -0.947 60.298 61.300 -0.092 0.000 1.033 13 I CB 2.490 40.335 38.000 -0.258 0.000 1.230 13 I HN 0.650 nan 8.210 nan 0.000 0.447 14 M N 1.796 121.354 119.600 -0.070 0.000 2.603 14 M HA 0.488 4.968 4.480 -0.000 0.000 0.275 14 M C -0.088 176.171 176.300 -0.068 0.000 1.226 14 M CA -0.554 54.723 55.300 -0.038 0.000 0.870 14 M CB 1.718 34.337 32.600 0.030 0.000 1.716 14 M HN 0.707 nan 8.290 nan 0.000 0.482 15 G N 0.571 109.334 108.800 -0.062 0.000 2.448 15 G HA2 0.108 4.067 3.960 -0.000 0.000 0.218 15 G HA3 0.108 4.067 3.960 -0.000 0.000 0.218 15 G C 0.357 175.229 174.900 -0.047 0.000 1.135 15 G CA 0.984 46.038 45.100 -0.077 0.000 0.784 15 G HN 0.800 nan 8.290 nan 0.000 0.543 16 S N -0.693 114.995 115.700 -0.020 0.000 2.556 16 S HA 0.333 4.803 4.470 -0.000 0.000 0.271 16 S C 0.424 175.035 174.600 0.018 0.000 1.135 16 S CA 0.100 58.296 58.200 -0.006 0.000 0.858 16 S CB 1.629 64.832 63.200 0.004 0.000 1.114 16 S HN 0.184 nan 8.310 nan 0.000 0.468 17 D N 2.032 122.440 120.400 0.014 0.000 2.310 17 D HA -0.094 4.546 4.640 -0.000 0.000 0.212 17 D C 1.570 177.929 176.300 0.098 0.000 0.965 17 D CA 1.298 55.322 54.000 0.040 0.000 0.879 17 D CB -0.505 40.290 40.800 -0.008 0.000 0.921 17 D HN 0.446 nan 8.370 nan 0.000 0.510 18 S N 0.092 115.831 115.700 0.066 0.000 2.507 18 S HA -0.115 4.355 4.470 -0.000 0.000 0.235 18 S C 1.181 175.827 174.600 0.078 0.000 0.988 18 S CA 0.517 58.758 58.200 0.068 0.000 0.944 18 S CB -0.033 63.190 63.200 0.037 0.000 0.762 18 S HN 0.023 nan 8.310 nan 0.000 0.526 19 D N 0.497 120.949 120.400 0.088 0.000 2.347 19 D HA -0.003 4.636 4.640 -0.000 0.000 0.215 19 D C 1.259 177.636 176.300 0.127 0.000 0.976 19 D CA 0.205 54.252 54.000 0.079 0.000 0.884 19 D CB -0.388 40.449 40.800 0.061 0.000 0.915 19 D HN 0.617 nan 8.370 nan 0.000 0.526 20 W N 2.066 123.354 121.300 -0.020 0.000 2.338 20 W HA -0.118 4.542 4.660 -0.001 0.000 0.304 20 W C -1.279 175.234 176.519 -0.010 0.000 1.212 20 W CA 0.780 58.115 57.345 -0.016 0.000 1.264 20 W CB -0.912 28.538 29.460 -0.016 0.000 1.142 20 W HN 0.029 nan 8.180 nan 0.000 0.512 21 P HA -0.209 nan 4.420 nan 0.000 0.216 21 P C 1.812 178.936 177.300 -0.293 0.000 1.150 21 P CA 1.951 64.881 63.100 -0.283 0.000 0.843 21 P CB -0.231 31.411 31.700 -0.097 0.000 0.787 22 V N -1.067 118.737 119.914 -0.183 0.000 2.283 22 V HA -0.178 3.942 4.120 -0.000 0.000 0.243 22 V C 2.272 178.249 176.094 -0.196 0.000 1.039 22 V CA 1.602 63.813 62.300 -0.149 0.000 1.016 22 V CB -1.004 30.776 31.823 -0.070 0.000 0.650 22 V HN 0.072 nan 8.190 nan 0.000 0.449 23 M N -0.022 119.473 119.600 -0.176 0.000 2.476 23 M HA 0.011 4.491 4.480 -0.000 0.000 0.262 23 M C 2.311 178.422 176.300 -0.315 0.000 1.079 23 M CA 1.454 56.682 55.300 -0.120 0.000 1.104 23 M CB -1.546 31.102 32.600 0.081 0.000 1.409 23 M HN 0.399 nan 8.290 nan 0.000 0.467 24 A N 0.725 123.037 122.820 -0.847 0.000 1.978 24 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 24 A C 1.804 179.133 177.584 -0.426 0.000 1.170 24 A CA 1.876 53.211 52.037 -1.169 0.000 0.636 24 A CB -0.628 17.474 19.000 -1.496 0.000 0.810 24 A HN 0.376 nan 8.150 nan 0.000 0.448 25 D N 0.050 120.276 120.400 -0.289 0.000 2.178 25 D HA -0.049 4.591 4.640 -0.000 0.000 0.201 25 D C 2.177 178.437 176.300 -0.068 0.000 0.980 25 D CA 1.360 55.277 54.000 -0.138 0.000 0.842 25 D CB -0.361 40.378 40.800 -0.102 0.000 0.948 25 D HN 0.466 nan 8.370 nan 0.000 0.472 26 A N 1.044 123.828 122.820 -0.060 0.000 1.873 26 A HA -0.018 4.302 4.320 -0.000 0.000 0.215 26 A C 2.332 179.932 177.584 0.028 0.000 1.186 26 A CA 2.054 54.087 52.037 -0.006 0.000 0.616 26 A CB -0.697 18.309 19.000 0.011 0.000 0.823 26 A HN 0.228 nan 8.150 nan 0.000 0.442 27 A N -0.146 122.705 122.820 0.052 0.000 1.933 27 A HA 0.160 4.480 4.320 -0.000 0.000 0.218 27 A C 2.480 180.111 177.584 0.078 0.000 1.175 27 A CA 2.067 54.171 52.037 0.112 0.000 0.628 27 A CB -0.947 18.202 19.000 0.249 0.000 0.814 27 A HN 1.029 nan 8.150 nan 0.000 0.444 28 A N -0.134 122.707 122.820 0.035 0.000 1.902 28 A HA 0.178 4.498 4.320 -0.000 0.000 0.217 28 A C 2.507 180.121 177.584 0.050 0.000 1.181 28 A CA 2.031 54.087 52.037 0.033 0.000 0.623 28 A CB -1.001 17.998 19.000 -0.002 0.000 0.818 28 A HN 1.030 nan 8.150 nan 0.000 0.443 29 A N -0.206 122.646 122.820 0.052 0.000 1.902 29 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 29 A C 2.168 179.835 177.584 0.139 0.000 1.181 29 A CA 1.511 53.601 52.037 0.088 0.000 0.623 29 A CB -0.647 18.385 19.000 0.053 0.000 0.818 29 A HN 0.467 nan 8.150 nan 0.000 0.443 30 L N -0.722 120.555 121.223 0.091 0.000 2.046 30 L HA -0.212 4.127 4.340 -0.000 0.000 0.208 30 L C 3.066 180.006 176.870 0.117 0.000 1.077 30 L CA 1.145 56.043 54.840 0.097 0.000 0.747 30 L CB -0.513 41.584 42.059 0.063 0.000 0.896 30 L HN 0.433 nan 8.230 nan 0.000 0.432 31 A N -0.574 122.299 122.820 0.088 0.000 1.972 31 A HA -0.241 4.078 4.320 -0.000 0.000 0.219 31 A C 2.287 179.897 177.584 0.044 0.000 1.169 31 A CA 1.655 53.731 52.037 0.066 0.000 0.635 31 A CB -0.482 18.552 19.000 0.057 0.000 0.810 31 A HN 0.479 nan 8.150 nan 0.000 0.446 32 E N -1.414 118.806 120.200 0.033 0.000 2.204 32 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 32 E C 0.466 176.932 176.600 -0.225 0.000 0.989 32 E CA 0.753 57.101 56.400 -0.087 0.000 0.824 32 E CB -0.090 29.541 29.700 -0.114 0.000 0.756 32 E HN 0.659 nan 8.360 nan 0.000 0.477 33 F N 0.869 120.793 119.950 -0.044 0.000 2.641 33 F HA 0.140 4.667 4.527 -0.000 0.000 0.302 33 F C 0.066 175.851 175.800 -0.024 0.000 1.098 33 F CA -0.022 57.949 58.000 -0.048 0.000 1.318 33 F CB 0.643 39.590 39.000 -0.089 0.000 1.035 33 F HN -0.116 nan 8.300 nan 0.000 0.551 34 D N 0.860 121.320 120.400 0.100 0.000 2.870 34 D HA -0.176 4.464 4.640 -0.000 0.000 0.228 34 D C -0.312 176.032 176.300 0.074 0.000 1.147 34 D CA 0.533 54.573 54.000 0.067 0.000 0.757 34 D CB -1.045 39.783 40.800 0.046 0.000 1.091 34 D HN 0.101 nan 8.370 nan 0.000 0.429 35 I N 0.817 121.440 120.570 0.088 0.000 2.304 35 I HA 0.214 4.383 4.170 -0.000 0.000 0.291 35 I C -1.952 174.195 176.117 0.050 0.000 1.018 35 I CA -2.035 59.301 61.300 0.060 0.000 1.260 35 I CB 0.509 38.538 38.000 0.050 0.000 1.390 35 I HN -0.332 nan 8.210 nan 0.000 0.475 36 P HA 0.227 nan 4.420 nan 0.000 0.267 36 P C -0.601 176.723 177.300 0.039 0.000 1.209 36 P CA 0.066 63.188 63.100 0.036 0.000 0.763 36 P CB 0.785 32.501 31.700 0.027 0.000 0.816 37 A N 2.898 125.746 122.820 0.047 0.000 2.498 37 A HA 0.649 4.968 4.320 -0.000 0.000 0.298 37 A C -0.647 176.971 177.584 0.056 0.000 1.075 37 A CA -0.653 51.417 52.037 0.056 0.000 0.714 37 A CB 1.409 20.450 19.000 0.068 0.000 1.299 37 A HN 0.570 nan 8.150 nan 0.000 0.407 38 E N 0.338 120.576 120.200 0.063 0.000 2.244 38 E HA 0.733 5.082 4.350 -0.000 0.000 0.266 38 E C -1.446 175.184 176.600 0.049 0.000 0.914 38 E CA -0.886 55.545 56.400 0.052 0.000 0.794 38 E CB 2.043 31.784 29.700 0.069 0.000 1.210 38 E HN 0.281 nan 8.360 nan 0.000 0.414 39 V N 2.048 121.961 119.914 -0.001 0.000 2.540 39 V HA 0.554 4.674 4.120 -0.000 0.000 0.302 39 V C -0.433 175.602 176.094 -0.099 0.000 1.035 39 V CA -0.861 61.417 62.300 -0.036 0.000 0.873 39 V CB 1.476 33.233 31.823 -0.110 0.000 0.992 39 V HN 0.646 nan 8.190 nan 0.000 0.428 40 R N 2.790 123.223 120.500 -0.111 0.000 2.740 40 R HA 0.661 5.000 4.340 -0.000 0.000 0.273 40 R C -1.529 174.672 176.300 -0.165 0.000 0.998 40 R CA -0.791 55.213 56.100 -0.159 0.000 0.900 40 R CB 2.257 32.413 30.300 -0.240 0.000 1.223 40 R HN 0.416 nan 8.270 nan 0.000 0.466 41 V N 2.012 121.832 119.914 -0.156 0.000 2.350 41 V HA 0.411 4.531 4.120 -0.000 0.000 0.276 41 V C -0.243 175.754 176.094 -0.163 0.000 1.028 41 V CA -0.667 61.553 62.300 -0.133 0.000 0.860 41 V CB 1.570 33.334 31.823 -0.099 0.000 0.990 41 V HN 0.409 nan 8.190 nan 0.000 0.453 42 V N 3.936 123.737 119.914 -0.188 0.000 2.488 42 V HA 0.400 4.520 4.120 -0.000 0.000 0.293 42 V C -0.046 175.947 176.094 -0.169 0.000 1.027 42 V CA -0.291 61.882 62.300 -0.212 0.000 0.862 42 V CB 1.954 33.565 31.823 -0.352 0.000 1.008 42 V HN 0.812 nan 8.190 nan 0.000 0.428 43 S N 3.397 119.015 115.700 -0.136 0.000 2.429 43 S HA 0.621 5.091 4.470 -0.000 0.000 0.302 43 S C 1.199 175.698 174.600 -0.169 0.000 1.115 43 S CA 0.186 58.306 58.200 -0.134 0.000 1.095 43 S CB 1.623 64.778 63.200 -0.075 0.000 0.987 43 S HN 0.971 nan 8.310 nan 0.000 0.474 44 A N 4.107 126.771 122.820 -0.260 0.000 1.930 44 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 44 A C 1.543 179.016 177.584 -0.185 0.000 1.175 44 A CA 1.534 53.392 52.037 -0.299 0.000 0.627 44 A CB -0.828 17.946 19.000 -0.378 0.000 0.815 44 A HN 1.009 nan 8.150 nan 0.000 0.443 45 H N -1.713 117.329 119.070 -0.047 0.000 2.465 45 H HA 0.154 4.710 4.556 -0.000 0.000 0.289 45 H C 2.157 177.472 175.328 -0.022 0.000 1.022 45 H CA 0.768 56.801 56.048 -0.025 0.000 1.340 45 H CB 0.212 29.948 29.762 -0.042 0.000 1.437 45 H HN 0.335 nan 8.280 nan 0.000 0.539 46 R N 0.303 120.847 120.500 0.075 0.000 2.254 46 R HA 0.060 4.400 4.340 -0.000 0.000 0.193 46 R C 0.335 176.642 176.300 0.013 0.000 0.929 46 R CA 1.150 57.274 56.100 0.039 0.000 1.038 46 R CB 0.739 31.053 30.300 0.023 0.000 1.009 46 R HN 0.198 nan 8.270 nan 0.000 0.512 47 T N -1.829 112.717 114.554 -0.013 0.000 3.732 47 T HA 0.240 4.590 4.350 -0.000 0.000 0.234 47 T C -2.241 172.434 174.700 -0.043 0.000 1.146 47 T CA -1.507 60.582 62.100 -0.019 0.000 1.454 47 T CB 1.253 70.103 68.868 -0.030 0.000 0.910 47 T HN -0.168 nan 8.240 nan 0.000 0.640 48 P HA -0.144 nan 4.420 nan 0.000 0.215 48 P C 1.370 178.672 177.300 0.002 0.000 1.153 48 P CA 1.284 64.336 63.100 -0.081 0.000 0.853 48 P CB 0.368 32.096 31.700 0.046 0.000 0.788 49 E N 0.069 120.336 120.200 0.112 0.000 2.058 49 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 49 E C 2.248 178.928 176.600 0.134 0.000 0.997 49 E CA 1.447 57.952 56.400 0.175 0.000 0.801 49 E CB -0.571 29.198 29.700 0.115 0.000 0.746 49 E HN 0.184 nan 8.360 nan 0.000 0.450 50 A N 1.435 124.293 122.820 0.062 0.000 1.933 50 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 50 A C 2.128 179.745 177.584 0.054 0.000 1.175 50 A CA 1.377 53.447 52.037 0.055 0.000 0.628 50 A CB -0.500 18.512 19.000 0.020 0.000 0.814 50 A HN 0.250 nan 8.150 nan 0.000 0.444 51 M N -1.503 118.072 119.600 -0.041 0.000 2.065 51 M HA -0.152 4.328 4.480 -0.000 0.000 0.259 51 M C 1.832 178.123 176.300 -0.015 0.000 1.069 51 M CA 2.052 57.289 55.300 -0.104 0.000 1.110 51 M CB -0.295 32.124 32.600 -0.302 0.000 1.328 51 M HN 0.352 nan 8.290 nan 0.000 0.405 52 F N 0.428 120.418 119.950 0.066 0.000 2.161 52 F HA -0.175 4.352 4.527 -0.001 0.000 0.300 52 F C 2.720 178.556 175.800 0.060 0.000 1.089 52 F CA 1.601 59.635 58.000 0.056 0.000 1.282 52 F CB -1.150 37.871 39.000 0.035 0.000 1.010 52 F HN 0.210 nan 8.300 nan 0.000 0.485 53 S N -1.191 114.655 115.700 0.244 0.000 2.368 53 S HA -0.239 4.231 4.470 -0.000 0.000 0.225 53 S C 1.891 176.569 174.600 0.130 0.000 1.030 53 S CA 1.125 59.417 58.200 0.154 0.000 0.999 53 S CB -0.705 62.568 63.200 0.122 0.000 0.844 53 S HN 0.486 nan 8.310 nan 0.000 0.459 54 Y N 2.275 122.599 120.300 0.040 0.000 2.145 54 Y HA -0.174 4.376 4.550 -0.000 0.000 0.286 54 Y C 2.428 178.344 175.900 0.028 0.000 1.145 54 Y CA 1.304 59.415 58.100 0.018 0.000 1.148 54 Y CB -0.694 37.763 38.460 -0.006 0.000 0.981 54 Y HN 0.221 nan 8.280 nan 0.000 0.507 55 A N 0.751 123.661 122.820 0.149 0.000 1.877 55 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 55 A C 2.269 179.852 177.584 -0.003 0.000 1.186 55 A CA 1.887 53.971 52.037 0.078 0.000 0.620 55 A CB -0.639 18.461 19.000 0.166 0.000 0.822 55 A HN 0.540 nan 8.150 nan 0.000 0.443 56 R N -1.039 119.488 120.500 0.044 0.000 2.148 56 R HA -0.071 4.269 4.340 -0.000 0.000 0.227 56 R C 2.093 178.371 176.300 -0.037 0.000 1.103 56 R CA 0.958 57.068 56.100 0.016 0.000 0.983 56 R CB -0.371 29.953 30.300 0.040 0.000 0.874 56 R HN 0.527 nan 8.270 nan 0.000 0.451 57 G N 0.141 108.894 108.800 -0.077 0.000 2.777 57 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.211 57 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.211 57 G C 1.412 176.213 174.900 -0.166 0.000 1.149 57 G CA 0.457 45.495 45.100 -0.104 0.000 0.785 57 G HN 0.307 nan 8.290 nan 0.000 0.536 58 A N 1.517 124.191 122.820 -0.242 0.000 1.858 58 A HA 0.221 4.540 4.320 -0.000 0.000 0.216 58 A C 2.789 180.286 177.584 -0.144 0.000 1.190 58 A CA 2.261 54.131 52.037 -0.279 0.000 0.617 58 A CB -0.841 17.969 19.000 -0.317 0.000 0.827 58 A HN 0.673 nan 8.150 nan 0.000 0.443 59 A N -0.336 122.427 122.820 -0.096 0.000 1.898 59 A HA 0.212 4.532 4.320 -0.000 0.000 0.216 59 A C 2.480 180.033 177.584 -0.051 0.000 1.181 59 A CA 1.947 53.948 52.037 -0.059 0.000 0.620 59 A CB -1.010 17.965 19.000 -0.041 0.000 0.819 59 A HN 1.130 nan 8.150 nan 0.000 0.442 60 A N -0.091 122.697 122.820 -0.053 0.000 2.024 60 A HA -0.171 4.148 4.320 -0.000 0.000 0.220 60 A C 2.154 179.713 177.584 -0.041 0.000 1.164 60 A CA 1.562 53.574 52.037 -0.041 0.000 0.643 60 A CB -0.405 18.572 19.000 -0.039 0.000 0.806 60 A HN 0.572 nan 8.150 nan 0.000 0.451 61 R N -1.826 118.640 120.500 -0.057 0.000 2.275 61 R HA 0.221 4.561 4.340 -0.000 0.000 0.199 61 R C 1.296 177.573 176.300 -0.039 0.000 0.989 61 R CA 0.576 56.646 56.100 -0.050 0.000 1.016 61 R CB -0.000 30.257 30.300 -0.071 0.000 0.918 61 R HN 0.685 nan 8.270 nan 0.000 0.473 62 G N 0.419 109.196 108.800 -0.039 0.000 2.159 62 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.227 62 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.227 62 G C -0.205 174.679 174.900 -0.026 0.000 0.986 62 G CA -0.624 44.459 45.100 -0.027 0.000 0.651 62 G HN 0.028 nan 8.290 nan 0.000 0.523 63 L N 0.714 121.913 121.223 -0.040 0.000 2.456 63 L HA 0.450 4.789 4.340 -0.000 0.000 0.272 63 L C 1.420 178.275 176.870 -0.025 0.000 1.189 63 L CA 1.110 55.931 54.840 -0.032 0.000 0.846 63 L CB 0.860 42.886 42.059 -0.054 0.000 1.111 63 L HN 0.366 nan 8.230 nan 0.000 0.475 64 E N 0.967 121.159 120.200 -0.013 0.000 2.453 64 E HA 0.231 4.581 4.350 -0.000 0.000 0.211 64 E C -0.870 175.725 176.600 -0.008 0.000 0.897 64 E CA 0.093 56.486 56.400 -0.013 0.000 1.063 64 E CB 1.049 30.741 29.700 -0.013 0.000 1.080 64 E HN 0.328 nan 8.360 nan 0.000 0.512 65 V N 1.647 121.561 119.914 0.000 0.000 2.888 65 V HA 0.395 4.514 4.120 -0.000 0.000 0.309 65 V C -0.953 175.160 176.094 0.032 0.000 1.114 65 V CA -0.744 61.561 62.300 0.008 0.000 0.940 65 V CB 2.393 34.215 31.823 -0.003 0.000 1.021 65 V HN 0.054 nan 8.190 nan 0.000 0.426 66 I N 4.393 124.990 120.570 0.045 0.000 2.406 66 I HA 0.515 4.684 4.170 -0.000 0.000 0.290 66 I C -0.741 175.411 176.117 0.058 0.000 0.999 66 I CA -0.421 60.928 61.300 0.083 0.000 1.124 66 I CB 1.859 39.936 38.000 0.127 0.000 1.289 66 I HN 0.422 nan 8.210 nan 0.000 0.441 67 I N 5.817 126.421 120.570 0.056 0.000 2.321 67 I HA 0.551 4.721 4.170 -0.000 0.000 0.291 67 I C 0.106 176.242 176.117 0.031 0.000 0.998 67 I CA -0.260 61.062 61.300 0.036 0.000 1.227 67 I CB 1.509 39.528 38.000 0.032 0.000 1.368 67 I HN 0.604 nan 8.210 nan 0.000 0.466 68 A N 4.960 127.791 122.820 0.018 0.000 2.343 68 A HA 0.812 5.131 4.320 -0.000 0.000 0.308 68 A C -0.156 177.425 177.584 -0.004 0.000 1.092 68 A CA -0.518 51.518 52.037 -0.001 0.000 0.751 68 A CB 1.294 20.290 19.000 -0.007 0.000 1.203 68 A HN 0.783 nan 8.150 nan 0.000 0.452 69 G N 0.541 109.337 108.800 -0.007 0.000 2.415 69 G HA2 0.796 4.756 3.960 -0.000 0.000 0.327 69 G HA3 0.796 4.756 3.960 -0.000 0.000 0.327 69 G C -0.413 174.477 174.900 -0.017 0.000 1.182 69 G CA 0.109 45.206 45.100 -0.004 0.000 0.924 69 G HN 1.756 nan 8.290 nan 0.000 0.470 70 A N 0.670 123.480 122.820 -0.017 0.000 2.612 70 A HA 0.957 5.277 4.320 -0.000 0.000 0.293 70 A C -0.156 177.420 177.584 -0.013 0.000 1.075 70 A CA -0.092 51.929 52.037 -0.026 0.000 0.680 70 A CB 1.542 20.510 19.000 -0.054 0.000 1.279 70 A HN 1.715 nan 8.150 nan 0.000 0.411 71 G N -1.048 107.745 108.800 -0.012 0.000 2.537 71 G HA2 0.797 4.756 3.960 -0.000 0.000 0.308 71 G HA3 0.797 4.756 3.960 -0.000 0.000 0.308 71 G C 0.595 175.491 174.900 -0.007 0.000 1.237 71 G CA 0.212 45.309 45.100 -0.005 0.000 0.968 71 G HN 2.440 nan 8.290 nan 0.000 0.481 72 G N -0.059 108.738 108.800 -0.005 0.000 2.531 72 G HA2 0.229 4.188 3.960 -0.000 0.000 0.274 72 G HA3 0.229 4.188 3.960 -0.000 0.000 0.274 72 G C 0.841 175.733 174.900 -0.014 0.000 1.159 72 G CA 0.529 45.621 45.100 -0.012 0.000 0.969 72 G HN 2.154 nan 8.290 nan 0.000 0.554 73 A N 0.734 123.524 122.820 -0.050 0.000 2.785 73 A HA 0.689 5.009 4.320 -0.000 0.000 0.294 73 A C 0.802 178.272 177.584 -0.190 0.000 1.597 73 A CA 1.439 53.420 52.037 -0.094 0.000 1.283 73 A CB -0.774 18.118 19.000 -0.180 0.000 1.088 73 A HN 2.344 nan 8.150 nan 0.000 0.568 74 A N 2.603 125.416 122.820 -0.011 0.000 2.506 74 A HA 0.483 4.803 4.320 -0.000 0.000 0.320 74 A C 0.460 178.125 177.584 0.134 0.000 1.424 74 A CA -0.378 51.661 52.037 0.004 0.000 1.044 74 A CB -0.480 18.533 19.000 0.022 0.000 1.140 74 A HN 0.934 nan 8.150 nan 0.000 0.538 75 H N 2.044 121.087 119.070 -0.044 0.000 2.654 75 H HA 0.022 4.578 4.556 -0.000 0.000 0.264 75 H C 1.712 176.961 175.328 -0.131 0.000 0.954 75 H CA 0.181 56.189 56.048 -0.066 0.000 1.199 75 H CB 0.469 30.214 29.762 -0.028 0.000 1.446 75 H HN 0.636 nan 8.280 nan 0.000 0.516 76 L N 2.463 123.642 121.223 -0.073 0.000 1.989 76 L HA -0.064 4.276 4.340 -0.000 0.000 0.211 76 L C -0.986 175.855 176.870 -0.049 0.000 1.071 76 L CA 1.811 56.586 54.840 -0.109 0.000 0.749 76 L CB -0.814 41.162 42.059 -0.138 0.000 0.890 76 L HN 0.058 nan 8.230 nan 0.000 0.431 77 P HA -0.097 nan 4.420 nan 0.000 0.215 77 P C 1.624 178.932 177.300 0.013 0.000 1.153 77 P CA 1.861 64.962 63.100 0.003 0.000 0.853 77 P CB -0.426 31.280 31.700 0.011 0.000 0.788 78 G N -0.784 108.027 108.800 0.019 0.000 2.418 78 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.217 78 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.217 78 G C 1.401 176.316 174.900 0.024 0.000 1.158 78 G CA 0.857 45.970 45.100 0.021 0.000 0.771 78 G HN 0.099 nan 8.290 nan 0.000 0.545 79 M N 0.376 119.979 119.600 0.005 0.000 2.254 79 M HA 0.087 4.567 4.480 -0.000 0.000 0.265 79 M C 2.712 179.028 176.300 0.028 0.000 1.066 79 M CA 0.476 55.780 55.300 0.007 0.000 1.123 79 M CB -0.823 31.714 32.600 -0.105 0.000 1.388 79 M HN 0.104 nan 8.290 nan 0.000 0.425 80 V N 0.595 120.510 119.914 0.002 0.000 2.307 80 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 80 V C 2.682 178.823 176.094 0.078 0.000 1.045 80 V CA 1.763 64.094 62.300 0.050 0.000 1.024 80 V CB -1.262 30.596 31.823 0.058 0.000 0.651 80 V HN 0.467 nan 8.190 nan 0.000 0.449 81 A N 0.060 122.914 122.820 0.057 0.000 1.978 81 A HA -0.154 4.165 4.320 -0.000 0.000 0.220 81 A C 2.344 179.966 177.584 0.063 0.000 1.170 81 A CA 2.019 54.087 52.037 0.052 0.000 0.636 81 A CB -0.704 18.318 19.000 0.037 0.000 0.810 81 A HN 0.603 nan 8.150 nan 0.000 0.448 82 A N -1.127 121.744 122.820 0.085 0.000 2.121 82 A HA 0.337 4.657 4.320 -0.000 0.000 0.218 82 A C 1.862 179.512 177.584 0.110 0.000 1.154 82 A CA 1.636 53.731 52.037 0.097 0.000 0.679 82 A CB -0.420 18.657 19.000 0.129 0.000 0.795 82 A HN 1.185 nan 8.150 nan 0.000 0.458 83 A N -1.921 120.984 122.820 0.141 0.000 2.571 83 A HA 0.506 4.826 4.320 -0.000 0.000 0.274 83 A C 0.572 178.208 177.584 0.087 0.000 1.196 83 A CA 0.697 52.820 52.037 0.143 0.000 0.957 83 A CB 0.124 19.306 19.000 0.303 0.000 1.150 83 A HN 0.312 nan 8.150 nan 0.000 0.539 84 T N -0.444 114.147 114.554 0.061 0.000 2.916 84 T HA 0.522 4.872 4.350 -0.000 0.000 0.305 84 T C -2.454 172.258 174.700 0.020 0.000 1.119 84 T CA -1.151 60.967 62.100 0.030 0.000 1.008 84 T CB 1.901 70.783 68.868 0.022 0.000 1.129 84 T HN -0.025 nan 8.240 nan 0.000 0.480 85 P HA 0.234 nan 4.420 nan 0.000 0.245 85 P C 0.358 177.659 177.300 0.002 0.000 1.206 85 P CA 0.010 63.112 63.100 0.004 0.000 0.781 85 P CB 0.201 31.899 31.700 -0.003 0.000 0.994 86 L N 2.503 123.727 121.223 0.002 0.000 2.452 86 L HA 0.232 4.572 4.340 -0.000 0.000 0.267 86 L C -1.729 175.145 176.870 0.007 0.000 1.188 86 L CA -2.047 52.794 54.840 0.001 0.000 0.821 86 L CB -0.372 41.685 42.059 -0.003 0.000 1.102 86 L HN -0.105 nan 8.230 nan 0.000 0.470 87 P HA 0.085 nan 4.420 nan 0.000 0.271 87 P C -0.910 176.398 177.300 0.013 0.000 1.216 87 P CA -0.088 63.016 63.100 0.006 0.000 0.771 87 P CB 1.088 32.786 31.700 -0.002 0.000 0.864 88 V N 5.292 125.216 119.914 0.017 0.000 2.448 88 V HA 0.363 4.483 4.120 -0.000 0.000 0.295 88 V C 0.518 176.622 176.094 0.016 0.000 1.025 88 V CA -0.645 61.669 62.300 0.024 0.000 0.859 88 V CB 1.598 33.440 31.823 0.032 0.000 0.988 88 V HN 0.395 nan 8.190 nan 0.000 0.431 89 I N 3.859 124.439 120.570 0.015 0.000 2.321 89 I HA 0.569 4.738 4.170 -0.000 0.000 0.291 89 I C 0.823 176.946 176.117 0.011 0.000 0.998 89 I CA -0.160 61.145 61.300 0.009 0.000 1.227 89 I CB 1.632 39.633 38.000 0.002 0.000 1.368 89 I HN 0.719 nan 8.210 nan 0.000 0.466 90 G N 5.767 114.572 108.800 0.009 0.000 2.335 90 G HA2 0.543 4.502 3.960 -0.000 0.000 0.316 90 G HA3 0.543 4.502 3.960 -0.000 0.000 0.316 90 G C -0.723 174.181 174.900 0.006 0.000 1.129 90 G CA -0.312 44.793 45.100 0.009 0.000 0.899 90 G HN 0.353 nan 8.290 nan 0.000 0.448 91 V N 4.891 124.807 119.914 0.004 0.000 2.328 91 V HA 0.278 4.397 4.120 -0.000 0.000 0.278 91 V C -2.087 174.008 176.094 0.001 0.000 1.021 91 V CA -1.738 60.563 62.300 0.001 0.000 0.838 91 V CB 1.737 33.559 31.823 -0.002 0.000 0.999 91 V HN 0.579 nan 8.190 nan 0.000 0.447 92 P HA 0.172 nan 4.420 nan 0.000 0.276 92 P C -0.460 176.839 177.300 -0.001 0.000 1.264 92 P CA 0.029 63.131 63.100 0.004 0.000 0.769 92 P CB 0.720 32.424 31.700 0.007 0.000 0.840 93 V N 7.263 127.175 119.914 -0.002 0.000 2.383 93 V HA 0.279 4.399 4.120 -0.000 0.000 0.275 93 V C -1.828 174.263 176.094 -0.004 0.000 1.036 93 V CA -1.932 60.365 62.300 -0.005 0.000 0.889 93 V CB 1.134 32.955 31.823 -0.004 0.000 0.985 93 V HN 0.502 nan 8.190 nan 0.000 0.459 94 P HA 0.303 nan 4.420 nan 0.000 0.282 94 P C -0.471 176.826 177.300 -0.004 0.000 1.262 94 P CA -0.012 63.086 63.100 -0.004 0.000 0.773 94 P CB 1.176 32.873 31.700 -0.005 0.000 0.879 95 L N 2.268 123.490 121.223 -0.003 0.000 2.874 95 L HA 0.444 4.784 4.340 -0.000 0.000 0.229 95 L C 2.396 179.264 176.870 -0.003 0.000 1.200 95 L CA -0.408 54.430 54.840 -0.003 0.000 0.976 95 L CB -0.464 41.593 42.059 -0.004 0.000 1.887 95 L HN 0.355 nan 8.230 nan 0.000 0.543 96 G N -0.374 108.424 108.800 -0.003 0.000 2.448 96 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.219 96 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.219 96 G C 0.691 175.589 174.900 -0.003 0.000 1.127 96 G CA 0.434 45.532 45.100 -0.003 0.000 0.766 96 G HN 0.274 nan 8.290 nan 0.000 0.552 97 R N -1.120 119.378 120.500 -0.003 0.000 2.750 97 R HA 0.621 4.961 4.340 -0.000 0.000 0.281 97 R C 0.245 176.544 176.300 -0.002 0.000 0.972 97 R CA -0.901 55.197 56.100 -0.003 0.000 0.912 97 R CB 1.490 31.788 30.300 -0.003 0.000 1.187 97 R HN 0.131 nan 8.270 nan 0.000 0.464 98 L N 0.333 121.556 121.223 -0.001 0.000 4.892 98 L HA -0.287 4.053 4.340 -0.000 0.000 0.403 98 L C -0.464 176.407 176.870 0.001 0.000 0.913 98 L CA 0.853 55.694 54.840 0.001 0.000 1.653 98 L CB -1.037 41.023 42.059 0.002 0.000 1.780 98 L HN 0.688 nan 8.230 nan 0.000 0.597 99 D N -0.222 120.178 120.400 -0.000 0.000 2.945 99 D HA -0.141 4.498 4.640 -0.000 0.000 0.225 99 D C 1.232 177.532 176.300 0.000 0.000 1.158 99 D CA 2.373 56.372 54.000 -0.001 0.000 0.805 99 D CB -1.248 39.552 40.800 -0.000 0.000 1.098 99 D HN 0.937 nan 8.370 nan 0.000 0.426 100 G N -1.148 107.652 108.800 0.001 0.000 2.148 100 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.254 100 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.254 100 G C 0.994 175.898 174.900 0.006 0.000 0.981 100 G CA 0.752 45.853 45.100 0.003 0.000 0.670 100 G HN 0.563 nan 8.290 nan 0.000 0.528 101 L N 1.365 122.592 121.223 0.006 0.000 2.056 101 L HA 0.082 4.422 4.340 -0.000 0.000 0.207 101 L C 2.575 179.453 176.870 0.013 0.000 1.078 101 L CA 3.033 57.879 54.840 0.009 0.000 0.749 101 L CB -0.412 41.651 42.059 0.008 0.000 0.901 101 L HN 0.412 nan 8.230 nan 0.000 0.433 102 D N -1.522 118.885 120.400 0.013 0.000 2.117 102 D HA -0.172 4.467 4.640 -0.000 0.000 0.197 102 D C 1.877 178.192 176.300 0.024 0.000 0.987 102 D CA 1.657 55.668 54.000 0.018 0.000 0.829 102 D CB -0.835 39.973 40.800 0.014 0.000 0.961 102 D HN 0.353 nan 8.370 nan 0.000 0.460 103 S N 0.325 116.035 115.700 0.017 0.000 2.370 103 S HA -0.120 4.350 4.470 -0.000 0.000 0.226 103 S C 1.830 176.444 174.600 0.024 0.000 1.033 103 S CA 0.948 59.160 58.200 0.019 0.000 1.011 103 S CB -0.494 62.711 63.200 0.009 0.000 0.852 103 S HN 0.268 nan 8.310 nan 0.000 0.457 104 L N 1.890 123.124 121.223 0.019 0.000 1.994 104 L HA 0.030 4.369 4.340 -0.000 0.000 0.208 104 L C 2.015 178.900 176.870 0.024 0.000 1.071 104 L CA 1.648 56.499 54.840 0.018 0.000 0.745 104 L CB -0.693 41.373 42.059 0.013 0.000 0.892 104 L HN 0.269 nan 8.230 nan 0.000 0.431 105 L N -0.534 120.705 121.223 0.026 0.000 2.093 105 L HA -0.161 4.178 4.340 -0.000 0.000 0.208 105 L C 2.558 179.453 176.870 0.042 0.000 1.085 105 L CA 1.382 56.240 54.840 0.029 0.000 0.755 105 L CB -0.782 41.294 42.059 0.027 0.000 0.904 105 L HN 0.516 nan 8.230 nan 0.000 0.435 106 S N -0.731 115.003 115.700 0.058 0.000 2.481 106 S HA -0.016 4.454 4.470 -0.000 0.000 0.231 106 S C 1.735 176.387 174.600 0.086 0.000 0.996 106 S CA 0.549 58.805 58.200 0.093 0.000 0.942 106 S CB -0.285 63.001 63.200 0.142 0.000 0.768 106 S HN 0.378 nan 8.310 nan 0.000 0.520 107 I N 0.224 120.828 120.570 0.058 0.000 2.556 107 I HA 0.081 4.251 4.170 -0.000 0.000 0.251 107 I C 2.455 178.590 176.117 0.031 0.000 1.105 107 I CA 0.440 61.767 61.300 0.044 0.000 1.436 107 I CB -0.179 37.840 38.000 0.032 0.000 1.139 107 I HN 0.238 nan 8.210 nan 0.000 0.438 108 V N 0.611 120.541 119.914 0.026 0.000 2.591 108 V HA -0.104 4.016 4.120 -0.000 0.000 0.249 108 V C 1.572 177.676 176.094 0.017 0.000 1.053 108 V CA 1.338 63.649 62.300 0.019 0.000 1.068 108 V CB -0.278 31.554 31.823 0.015 0.000 0.689 108 V HN 0.382 nan 8.190 nan 0.000 0.462 109 Q N 0.642 120.454 119.800 0.020 0.000 2.292 109 Q HA 0.163 4.503 4.340 -0.000 0.000 0.235 109 Q C 0.064 176.071 176.000 0.013 0.000 0.910 109 Q CA 0.052 55.864 55.803 0.016 0.000 0.952 109 Q CB -0.239 28.509 28.738 0.017 0.000 1.089 109 Q HN 0.479 nan 8.270 nan 0.000 0.431 110 M N 1.672 121.279 119.600 0.012 0.000 2.269 110 M HA 0.128 4.608 4.480 -0.000 0.000 0.350 110 M C -1.787 174.517 176.300 0.007 0.000 1.429 110 M CA -1.274 54.032 55.300 0.009 0.000 1.063 110 M CB -0.574 32.033 32.600 0.011 0.000 1.841 110 M HN -0.030 nan 8.290 nan 0.000 0.455 111 P HA 0.233 nan 4.420 nan 0.000 0.274 111 P C -0.771 176.532 177.300 0.004 0.000 1.260 111 P CA -0.496 62.606 63.100 0.004 0.000 0.793 111 P CB 0.398 32.099 31.700 0.002 0.000 1.048 112 A N 0.493 123.315 122.820 0.004 0.000 2.548 112 A HA 0.416 4.736 4.320 -0.000 0.000 0.247 112 A C 1.295 178.881 177.584 0.004 0.000 1.067 112 A CA 1.018 53.058 52.037 0.004 0.000 0.757 112 A CB -1.382 17.620 19.000 0.003 0.000 0.996 112 A HN 0.824 nan 8.150 nan 0.000 0.504 113 G N 0.766 109.569 108.800 0.005 0.000 2.617 113 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.197 113 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.197 113 G C -0.058 174.848 174.900 0.008 0.000 1.017 113 G CA 0.076 45.179 45.100 0.006 0.000 0.713 113 G HN 1.593 nan 8.290 nan 0.000 0.481 114 V N 3.719 123.640 119.914 0.010 0.000 2.398 114 V HA 0.555 4.675 4.120 -0.000 0.000 0.282 114 V C -2.217 173.885 176.094 0.014 0.000 1.014 114 V CA -1.131 61.178 62.300 0.015 0.000 0.838 114 V CB 2.048 33.883 31.823 0.020 0.000 1.018 114 V HN 0.317 nan 8.190 nan 0.000 0.432 115 P HA 0.564 nan 4.420 nan 0.000 0.284 115 P C -1.115 176.193 177.300 0.013 0.000 1.258 115 P CA -0.476 62.630 63.100 0.011 0.000 0.824 115 P CB 2.507 34.212 31.700 0.008 0.000 1.038 116 V N 1.513 121.434 119.914 0.013 0.000 2.577 116 V HA 0.480 4.600 4.120 -0.000 0.000 0.303 116 V C 0.224 176.324 176.094 0.010 0.000 1.042 116 V CA -0.988 61.320 62.300 0.013 0.000 0.872 116 V CB 1.697 33.530 31.823 0.017 0.000 0.998 116 V HN 0.751 nan 8.190 nan 0.000 0.423 117 A N 3.581 126.406 122.820 0.008 0.000 2.410 117 A HA 0.561 4.881 4.320 -0.000 0.000 0.292 117 A C 0.481 178.068 177.584 0.005 0.000 1.232 117 A CA 0.061 52.101 52.037 0.004 0.000 0.893 117 A CB -0.326 18.674 19.000 -0.000 0.000 1.131 117 A HN 0.770 nan 8.150 nan 0.000 0.530 118 T N 2.754 117.311 114.554 0.006 0.000 2.837 118 T HA 0.513 4.863 4.350 -0.000 0.000 0.285 118 T C 0.574 175.277 174.700 0.004 0.000 0.984 118 T CA -0.244 61.860 62.100 0.007 0.000 1.049 118 T CB 1.133 70.007 68.868 0.010 0.000 0.947 118 T HN 0.906 nan 8.240 nan 0.000 0.472 119 V N 0.492 120.408 119.914 0.004 0.000 3.267 119 V HA 0.815 4.935 4.120 -0.000 0.000 0.317 119 V C 0.559 176.655 176.094 0.003 0.000 1.131 119 V CA -1.253 61.049 62.300 0.003 0.000 1.031 119 V CB 1.109 32.932 31.823 0.000 0.000 1.159 119 V HN 0.954 nan 8.190 nan 0.000 0.454 120 S N 0.078 115.780 115.700 0.003 0.000 2.576 120 S HA 0.348 4.818 4.470 -0.000 0.000 0.272 120 S C 0.132 174.732 174.600 0.001 0.000 1.352 120 S CA -0.452 57.749 58.200 0.003 0.000 1.021 120 S CB -0.355 62.847 63.200 0.004 0.000 0.887 120 S HN 0.672 nan 8.310 nan 0.000 0.542 121 I N 2.306 122.877 120.570 0.001 0.000 2.742 121 I HA 0.228 4.397 4.170 -0.000 0.000 0.287 121 I C 1.626 177.740 176.117 -0.005 0.000 1.186 121 I CA 1.172 62.472 61.300 -0.001 0.000 1.417 121 I CB -0.664 37.336 38.000 -0.000 0.000 1.377 121 I HN 1.111 nan 8.210 nan 0.000 0.556 122 G N 4.533 113.328 108.800 -0.009 0.000 2.168 122 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.263 122 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.263 122 G C 0.796 175.685 174.900 -0.019 0.000 0.977 122 G CA 0.156 45.246 45.100 -0.017 0.000 0.659 122 G HN 1.044 nan 8.290 nan 0.000 0.533 123 G N -0.115 108.678 108.800 -0.011 0.000 3.455 123 G HA2 0.600 4.559 3.960 -0.000 0.000 0.250 123 G HA3 0.600 4.559 3.960 -0.000 0.000 0.250 123 G C 1.264 176.157 174.900 -0.012 0.000 1.071 123 G CA 1.140 46.234 45.100 -0.008 0.000 1.812 123 G HN 1.264 nan 8.290 nan 0.000 0.643 124 A N 0.719 123.525 122.820 -0.023 0.000 1.933 124 A HA 0.071 4.390 4.320 -0.000 0.000 0.218 124 A C 2.632 180.203 177.584 -0.021 0.000 1.175 124 A CA 1.967 53.988 52.037 -0.027 0.000 0.628 124 A CB -0.618 18.351 19.000 -0.051 0.000 0.814 124 A HN 0.582 nan 8.150 nan 0.000 0.444 125 G N 0.113 108.901 108.800 -0.019 0.000 2.446 125 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.217 125 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.217 125 G C 1.399 176.305 174.900 0.009 0.000 1.168 125 G CA 1.255 46.355 45.100 0.000 0.000 0.771 125 G HN 0.537 nan 8.290 nan 0.000 0.551 126 N N 1.031 119.737 118.700 0.010 0.000 2.244 126 N HA 0.005 4.744 4.740 -0.000 0.000 0.183 126 N C 2.405 177.908 175.510 -0.013 0.000 1.016 126 N CA 1.104 54.159 53.050 0.008 0.000 0.866 126 N CB -0.436 38.060 38.487 0.015 0.000 0.980 126 N HN 0.324 nan 8.380 nan 0.000 0.430 127 A N 0.361 123.174 122.820 -0.012 0.000 1.902 127 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 127 A C 2.359 179.926 177.584 -0.029 0.000 1.181 127 A CA 1.891 53.918 52.037 -0.016 0.000 0.623 127 A CB -1.212 17.784 19.000 -0.007 0.000 0.818 127 A HN 0.342 nan 8.150 nan 0.000 0.443 128 G N -0.117 108.668 108.800 -0.025 0.000 2.421 128 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.216 128 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.216 128 G C 1.556 176.399 174.900 -0.095 0.000 1.171 128 G CA 1.055 46.134 45.100 -0.035 0.000 0.775 128 G HN 0.434 nan 8.290 nan 0.000 0.543 129 L N -0.320 120.839 121.223 -0.105 0.000 2.083 129 L HA -0.051 4.289 4.340 -0.000 0.000 0.209 129 L C 2.708 179.456 176.870 -0.204 0.000 1.083 129 L CA 0.541 55.256 54.840 -0.209 0.000 0.752 129 L CB -0.446 41.532 42.059 -0.134 0.000 0.899 129 L HN 0.230 nan 8.230 nan 0.000 0.433 130 L N 0.268 121.423 121.223 -0.114 0.000 2.046 130 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 130 L C 2.654 179.461 176.870 -0.105 0.000 1.077 130 L CA 1.972 56.756 54.840 -0.093 0.000 0.747 130 L CB -0.749 41.280 42.059 -0.050 0.000 0.896 130 L HN 0.138 nan 8.230 nan 0.000 0.432 131 A N -1.055 121.707 122.820 -0.097 0.000 1.908 131 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 131 A C 2.277 179.778 177.584 -0.137 0.000 1.181 131 A CA 2.117 54.101 52.037 -0.088 0.000 0.627 131 A CB -1.174 17.792 19.000 -0.057 0.000 0.818 131 A HN 0.312 nan 8.150 nan 0.000 0.445 132 V N 0.007 119.784 119.914 -0.228 0.000 2.343 132 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 132 V C 2.638 178.549 176.094 -0.303 0.000 1.051 132 V CA 2.260 64.349 62.300 -0.352 0.000 1.036 132 V CB -0.825 30.550 31.823 -0.748 0.000 0.654 132 V HN 0.528 nan 8.190 nan 0.000 0.451 133 R N -0.741 119.602 120.500 -0.262 0.000 2.096 133 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 133 R C 2.333 178.566 176.300 -0.112 0.000 1.127 133 R CA 1.610 57.606 56.100 -0.174 0.000 0.968 133 R CB -0.358 29.864 30.300 -0.129 0.000 0.861 133 R HN 0.458 nan 8.270 nan 0.000 0.440 134 M N 0.408 119.950 119.600 -0.097 0.000 2.117 134 M HA -0.169 4.310 4.480 -0.000 0.000 0.262 134 M C 2.159 178.423 176.300 -0.061 0.000 1.065 134 M CA 1.645 56.906 55.300 -0.064 0.000 1.114 134 M CB -0.237 32.332 32.600 -0.051 0.000 1.361 134 M HN 0.136 nan 8.290 nan 0.000 0.408 135 L N -0.838 120.339 121.223 -0.076 0.000 2.201 135 L HA -0.068 4.272 4.340 -0.000 0.000 0.212 135 L C 2.481 179.317 176.870 -0.057 0.000 1.105 135 L CA 0.951 55.755 54.840 -0.061 0.000 0.775 135 L CB -0.940 41.080 42.059 -0.065 0.000 0.913 135 L HN 0.404 nan 8.230 nan 0.000 0.440 136 G N -0.827 107.926 108.800 -0.079 0.000 2.623 136 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.214 136 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.214 136 G C 1.773 176.650 174.900 -0.038 0.000 1.138 136 G CA 0.572 45.635 45.100 -0.061 0.000 0.794 136 G HN 0.390 nan 8.290 nan 0.000 0.535 137 A N 1.010 123.807 122.820 -0.039 0.000 1.917 137 A HA 0.207 4.527 4.320 -0.000 0.000 0.219 137 A C 2.378 179.952 177.584 -0.016 0.000 1.182 137 A CA 2.313 54.334 52.037 -0.026 0.000 0.633 137 A CB -0.363 18.622 19.000 -0.026 0.000 0.819 137 A HN 0.906 nan 8.150 nan 0.000 0.448 138 A N -1.702 121.109 122.820 -0.015 0.000 2.538 138 A HA 0.319 4.639 4.320 -0.000 0.000 0.269 138 A C 0.403 177.983 177.584 -0.006 0.000 1.231 138 A CA -0.008 52.023 52.037 -0.009 0.000 0.948 138 A CB -0.111 18.883 19.000 -0.009 0.000 1.110 138 A HN 0.336 nan 8.150 nan 0.000 0.529 139 N N 0.741 119.436 118.700 -0.008 0.000 2.706 139 N HA 0.317 5.057 4.740 -0.000 0.000 0.240 139 N C -2.402 173.110 175.510 0.004 0.000 1.039 139 N CA -2.132 50.917 53.050 -0.002 0.000 0.888 139 N CB 1.496 39.980 38.487 -0.005 0.000 1.128 139 N HN -0.113 nan 8.380 nan 0.000 0.512 140 P HA -0.153 nan 4.420 nan 0.000 0.216 140 P C 1.040 178.352 177.300 0.020 0.000 1.150 140 P CA 1.407 64.514 63.100 0.012 0.000 0.843 140 P CB 0.475 32.182 31.700 0.012 0.000 0.787 141 Q N -1.143 118.670 119.800 0.022 0.000 2.050 141 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 141 Q C 2.114 178.141 176.000 0.045 0.000 0.980 141 Q CA 1.075 56.897 55.803 0.031 0.000 0.840 141 Q CB -0.888 27.866 28.738 0.028 0.000 0.898 141 Q HN 0.175 nan 8.270 nan 0.000 0.424 142 L N 1.004 122.250 121.223 0.039 0.000 2.083 142 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 142 L C 2.312 179.210 176.870 0.046 0.000 1.083 142 L CA 1.716 56.586 54.840 0.050 0.000 0.752 142 L CB -0.416 41.653 42.059 0.016 0.000 0.899 142 L HN 0.030 nan 8.230 nan 0.000 0.433 143 R N -0.781 119.732 120.500 0.023 0.000 2.096 143 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 143 R C 2.154 178.485 176.300 0.052 0.000 1.127 143 R CA 1.264 57.376 56.100 0.019 0.000 0.968 143 R CB -0.300 30.006 30.300 0.009 0.000 0.861 143 R HN 0.524 nan 8.270 nan 0.000 0.440 144 A N 0.763 123.618 122.820 0.058 0.000 1.969 144 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 144 A C 2.024 179.672 177.584 0.105 0.000 1.169 144 A CA 1.097 53.175 52.037 0.069 0.000 0.635 144 A CB -0.316 18.715 19.000 0.052 0.000 0.810 144 A HN 0.314 nan 8.150 nan 0.000 0.445 145 R N -0.390 120.190 120.500 0.134 0.000 2.096 145 R HA -0.036 4.304 4.340 -0.000 0.000 0.235 145 R C 1.888 178.389 176.300 0.335 0.000 1.127 145 R CA 1.514 57.738 56.100 0.207 0.000 0.968 145 R CB -0.490 29.958 30.300 0.246 0.000 0.861 145 R HN 0.574 nan 8.270 nan 0.000 0.440 146 I N 0.227 120.962 120.570 0.275 0.000 2.252 146 I HA -0.234 3.935 4.170 -0.000 0.000 0.245 146 I C 2.276 178.561 176.117 0.280 0.000 1.102 146 I CA 1.054 62.511 61.300 0.262 0.000 1.385 146 I CB -0.332 37.683 38.000 0.025 0.000 1.064 146 I HN -0.047 nan 8.210 nan 0.000 0.414 147 V N 1.314 121.332 119.914 0.174 0.000 2.332 147 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 147 V C 2.776 178.956 176.094 0.144 0.000 1.055 147 V CA 2.116 64.498 62.300 0.136 0.000 1.038 147 V CB -1.020 30.854 31.823 0.085 0.000 0.651 147 V HN 0.508 nan 8.190 nan 0.000 0.450 148 A N -0.536 122.375 122.820 0.152 0.000 1.933 148 A HA -0.245 4.074 4.320 -0.000 0.000 0.218 148 A C 2.110 179.780 177.584 0.145 0.000 1.175 148 A CA 2.022 54.130 52.037 0.119 0.000 0.628 148 A CB -0.720 18.341 19.000 0.101 0.000 0.814 148 A HN 0.562 nan 8.150 nan 0.000 0.444 149 F N 0.849 120.853 119.950 0.090 0.000 2.095 149 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 149 F C 2.460 178.308 175.800 0.080 0.000 1.104 149 F CA 2.376 60.435 58.000 0.099 0.000 1.232 149 F CB -0.453 38.706 39.000 0.266 0.000 0.987 149 F HN 0.325 nan 8.300 nan 0.000 0.475 150 Q N 0.059 119.958 119.800 0.165 0.000 2.084 150 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 150 Q C 1.897 177.861 176.000 -0.059 0.000 0.978 150 Q CA 1.777 57.593 55.803 0.022 0.000 0.844 150 Q CB -0.389 28.423 28.738 0.122 0.000 0.898 150 Q HN 0.447 nan 8.270 nan 0.000 0.426 151 D N 0.397 120.790 120.400 -0.012 0.000 2.117 151 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 151 D C 1.803 178.063 176.300 -0.067 0.000 0.987 151 D CA 1.119 55.103 54.000 -0.026 0.000 0.829 151 D CB -0.139 40.662 40.800 0.002 0.000 0.961 151 D HN 0.202 nan 8.370 nan 0.000 0.460 152 R N 0.150 120.589 120.500 -0.101 0.000 2.189 152 R HA 0.070 4.410 4.340 -0.000 0.000 0.218 152 R C 2.472 178.665 176.300 -0.178 0.000 1.074 152 R CA 0.102 56.128 56.100 -0.124 0.000 0.991 152 R CB -0.150 30.083 30.300 -0.112 0.000 0.883 152 R HN 0.223 nan 8.270 nan 0.000 0.457 153 L N 0.223 121.286 121.223 -0.266 0.000 2.127 153 L HA -0.202 4.138 4.340 -0.000 0.000 0.211 153 L C 2.558 179.350 176.870 -0.131 0.000 1.089 153 L CA 1.239 55.931 54.840 -0.245 0.000 0.757 153 L CB -0.530 41.360 42.059 -0.282 0.000 0.899 153 L HN 0.259 nan 8.230 nan 0.000 0.434 154 A N -0.417 122.344 122.820 -0.099 0.000 1.930 154 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 154 A C 1.898 179.450 177.584 -0.054 0.000 1.175 154 A CA 1.675 53.675 52.037 -0.062 0.000 0.627 154 A CB -0.365 18.608 19.000 -0.044 0.000 0.815 154 A HN 0.341 nan 8.150 nan 0.000 0.443 155 D N -0.084 120.280 120.400 -0.059 0.000 2.144 155 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 155 D C 2.069 178.341 176.300 -0.047 0.000 0.984 155 D CA 1.371 55.343 54.000 -0.047 0.000 0.834 155 D CB -0.369 40.403 40.800 -0.047 0.000 0.955 155 D HN 0.227 nan 8.370 nan 0.000 0.465 156 V N 0.945 120.823 119.914 -0.060 0.000 2.332 156 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 156 V C 2.688 178.757 176.094 -0.041 0.000 1.055 156 V CA 1.044 63.313 62.300 -0.053 0.000 1.038 156 V CB -0.501 31.282 31.823 -0.066 0.000 0.651 156 V HN 0.063 nan 8.190 nan 0.000 0.450 157 V N 0.374 120.263 119.914 -0.042 0.000 2.407 157 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 157 V C 2.703 178.782 176.094 -0.025 0.000 1.055 157 V CA 1.852 64.133 62.300 -0.031 0.000 1.049 157 V CB -1.193 30.611 31.823 -0.030 0.000 0.662 157 V HN 0.564 nan 8.190 nan 0.000 0.455 158 A N 0.167 122.972 122.820 -0.026 0.000 1.908 158 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 158 A C 2.434 180.007 177.584 -0.019 0.000 1.181 158 A CA 2.140 54.165 52.037 -0.021 0.000 0.627 158 A CB -0.733 18.254 19.000 -0.021 0.000 0.818 158 A HN 0.573 nan 8.150 nan 0.000 0.445 159 A N -0.273 122.534 122.820 -0.021 0.000 1.898 159 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 159 A C 2.102 179.677 177.584 -0.016 0.000 1.181 159 A CA 1.685 53.711 52.037 -0.018 0.000 0.620 159 A CB -0.397 18.591 19.000 -0.020 0.000 0.819 159 A HN 0.540 nan 8.150 nan 0.000 0.442 160 K N -0.539 119.850 120.400 -0.018 0.000 2.057 160 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 160 K C 1.803 178.395 176.600 -0.013 0.000 1.049 160 K CA 1.591 57.869 56.287 -0.015 0.000 0.931 160 K CB -0.249 32.241 32.500 -0.016 0.000 0.714 160 K HN 0.569 nan 8.250 nan 0.000 0.440 161 D N 0.676 121.068 120.400 -0.013 0.000 2.117 161 D HA -0.135 4.504 4.640 -0.000 0.000 0.197 161 D C 1.777 178.071 176.300 -0.010 0.000 0.987 161 D CA 1.364 55.358 54.000 -0.011 0.000 0.829 161 D CB 0.044 40.837 40.800 -0.011 0.000 0.961 161 D HN 0.183 nan 8.370 nan 0.000 0.460 162 A N 0.225 123.039 122.820 -0.011 0.000 1.908 162 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 162 A C 2.180 179.759 177.584 -0.009 0.000 1.181 162 A CA 2.026 54.057 52.037 -0.009 0.000 0.627 162 A CB -0.905 18.089 19.000 -0.010 0.000 0.818 162 A HN 0.311 nan 8.150 nan 0.000 0.445 163 E N -0.270 119.924 120.200 -0.009 0.000 2.118 163 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 163 E C 1.743 178.339 176.600 -0.007 0.000 0.992 163 E CA 1.363 57.758 56.400 -0.008 0.000 0.804 163 E CB -0.417 29.278 29.700 -0.009 0.000 0.741 163 E HN 0.436 nan 8.360 nan 0.000 0.458 164 L N 0.381 121.599 121.223 -0.008 0.000 2.093 164 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 164 L C 2.034 178.900 176.870 -0.006 0.000 1.085 164 L CA 1.623 56.459 54.840 -0.007 0.000 0.755 164 L CB -0.455 41.600 42.059 -0.007 0.000 0.904 164 L HN 0.115 nan 8.230 nan 0.000 0.435 165 Q N -0.339 119.458 119.800 -0.006 0.000 2.084 165 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 165 Q C 2.382 178.379 176.000 -0.005 0.000 0.978 165 Q CA 1.666 57.466 55.803 -0.005 0.000 0.844 165 Q CB -0.535 28.200 28.738 -0.006 0.000 0.898 165 Q HN 0.550 nan 8.270 nan 0.000 0.426 166 R N 0.475 120.972 120.500 -0.005 0.000 2.073 166 R HA -0.070 4.270 4.340 -0.000 0.000 0.234 166 R C 2.436 178.733 176.300 -0.005 0.000 1.134 166 R CA 0.911 57.008 56.100 -0.005 0.000 0.952 166 R CB -0.179 30.118 30.300 -0.005 0.000 0.850 166 R HN 0.215 nan 8.270 nan 0.000 0.433 167 L N 0.692 121.912 121.223 -0.005 0.000 2.046 167 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 167 L C 1.630 178.498 176.870 -0.004 0.000 1.077 167 L CA 0.692 55.529 54.840 -0.004 0.000 0.747 167 L CB -0.640 41.416 42.059 -0.005 0.000 0.896 167 L HN 0.230 nan 8.230 nan 0.000 0.432 168 A N 0.000 122.818 122.820 -0.004 0.000 2.254 168 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 168 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 168 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 168 A HN 0.000 nan 8.150 nan 0.000 0.486