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_A DATA FIRST_RESID 6 DATA SEQUENCE ERPRVGVIMG SDSDWPVMAD AAAALAEFDI PAEVRVVSAH RTPEAMFSYA DATA SEQUENCE RGAAARGLEV IIAGAGGAAH LPGMVAAATP LPVIGVPVPL GRLDGLDSLL DATA SEQUENCE SIVQMPAGVP VATVSIGGAG NAGLLAVRML GAANPQLRAR IVAFQDRLAD DATA SEQUENCE VVAAKDAELQ RLAG 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.603 176.600 0.006 0.000 1.382 6 E CA 0.000 56.404 56.400 0.006 0.000 0.976 6 E CB 0.000 29.705 29.700 0.008 0.000 0.812 7 R N 2.370 122.871 120.500 0.001 0.000 2.543 7 R HA 0.412 4.751 4.340 -0.000 0.000 0.277 7 R C -2.365 173.936 176.300 0.002 0.000 1.074 7 R CA -1.271 54.829 56.100 -0.001 0.000 1.076 7 R CB -0.168 30.127 30.300 -0.009 0.000 0.993 7 R HN 0.061 nan 8.270 nan 0.000 0.459 8 P HA 0.028 nan 4.420 nan 0.000 0.266 8 P C -0.359 176.943 177.300 0.003 0.000 1.195 8 P CA -0.137 62.971 63.100 0.013 0.000 0.768 8 P CB 0.641 32.356 31.700 0.024 0.000 0.838 9 R N 0.862 121.366 120.500 0.007 0.000 2.307 9 R HA 0.229 4.569 4.340 -0.000 0.000 0.200 9 R C -0.243 176.058 176.300 0.000 0.000 0.893 9 R CA 0.186 56.284 56.100 -0.003 0.000 1.042 9 R CB 0.531 30.828 30.300 -0.005 0.000 1.059 9 R HN 0.263 nan 8.270 nan 0.000 0.530 10 V N 0.311 120.235 119.914 0.017 0.000 2.709 10 V HA 0.534 4.654 4.120 -0.000 0.000 0.308 10 V C -0.104 176.028 176.094 0.063 0.000 1.062 10 V CA -1.059 61.259 62.300 0.029 0.000 0.901 10 V CB 1.885 33.720 31.823 0.019 0.000 1.003 10 V HN 0.224 nan 8.190 nan 0.000 0.425 11 G N 2.393 111.251 108.800 0.097 0.000 2.379 11 G HA2 0.614 4.574 3.960 -0.000 0.000 0.327 11 G HA3 0.614 4.574 3.960 -0.000 0.000 0.327 11 G C -1.150 173.823 174.900 0.123 0.000 1.145 11 G CA -0.492 44.709 45.100 0.167 0.000 0.905 11 G HN 0.564 nan 8.290 nan 0.000 0.466 12 V N 3.951 123.925 119.914 0.101 0.000 2.376 12 V HA 0.485 4.605 4.120 -0.000 0.000 0.287 12 V C 0.179 176.297 176.094 0.040 0.000 1.015 12 V CA -0.543 61.804 62.300 0.078 0.000 0.834 12 V CB 0.600 32.493 31.823 0.116 0.000 1.001 12 V HN 0.762 nan 8.190 nan 0.000 0.428 13 I N 3.339 123.902 120.570 -0.012 0.000 2.892 13 I HA 0.919 5.089 4.170 -0.000 0.000 0.306 13 I C -0.622 175.470 176.117 -0.042 0.000 1.078 13 I CA -0.946 60.299 61.300 -0.093 0.000 1.032 13 I CB 2.505 40.339 38.000 -0.277 0.000 1.229 13 I HN 0.683 nan 8.210 nan 0.000 0.435 14 M N 1.804 121.374 119.600 -0.049 0.000 2.603 14 M HA 0.480 4.960 4.480 -0.000 0.000 0.275 14 M C -0.198 176.081 176.300 -0.034 0.000 1.226 14 M CA -0.566 54.725 55.300 -0.015 0.000 0.870 14 M CB 1.749 34.377 32.600 0.046 0.000 1.716 14 M HN 0.699 nan 8.290 nan 0.000 0.482 15 G N 0.512 109.296 108.800 -0.028 0.000 2.511 15 G HA2 0.154 4.114 3.960 -0.000 0.000 0.217 15 G HA3 0.154 4.114 3.960 -0.000 0.000 0.217 15 G C 0.299 175.191 174.900 -0.013 0.000 1.133 15 G CA 0.916 45.996 45.100 -0.033 0.000 0.792 15 G HN 0.796 nan 8.290 nan 0.000 0.539 16 S N -0.614 115.089 115.700 0.006 0.000 2.541 16 S HA 0.325 4.795 4.470 -0.000 0.000 0.271 16 S C 0.460 175.082 174.600 0.037 0.000 1.133 16 S CA 0.053 58.262 58.200 0.015 0.000 0.876 16 S CB 1.550 64.762 63.200 0.020 0.000 1.105 16 S HN 0.177 nan 8.310 nan 0.000 0.470 17 D N 2.195 122.610 120.400 0.025 0.000 2.309 17 D HA -0.109 4.531 4.640 -0.000 0.000 0.212 17 D C 1.609 177.972 176.300 0.106 0.000 0.968 17 D CA 1.364 55.390 54.000 0.043 0.000 0.882 17 D CB -0.514 40.278 40.800 -0.015 0.000 0.918 17 D HN 0.454 nan 8.370 nan 0.000 0.503 18 S N -0.033 115.712 115.700 0.076 0.000 2.515 18 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 18 S C 1.159 175.814 174.600 0.091 0.000 0.987 18 S CA 0.396 58.643 58.200 0.079 0.000 0.936 18 S CB -0.020 63.208 63.200 0.047 0.000 0.766 18 S HN 0.017 nan 8.310 nan 0.000 0.528 19 D N 0.369 120.831 120.400 0.103 0.000 2.355 19 D HA 0.008 4.648 4.640 -0.000 0.000 0.218 19 D C 1.244 177.625 176.300 0.135 0.000 1.004 19 D CA 0.136 54.191 54.000 0.090 0.000 0.880 19 D CB -0.356 40.487 40.800 0.072 0.000 0.911 19 D HN 0.601 nan 8.370 nan 0.000 0.528 20 W N 2.050 123.343 121.300 -0.011 0.000 2.363 20 W HA -0.105 4.555 4.660 0.000 0.000 0.296 20 W C -1.264 175.253 176.519 -0.004 0.000 1.212 20 W CA 0.748 58.088 57.345 -0.009 0.000 1.260 20 W CB -0.826 28.629 29.460 -0.008 0.000 1.131 20 W HN 0.026 nan 8.180 nan 0.000 0.530 21 P HA -0.209 nan 4.420 nan 0.000 0.217 21 P C 1.742 178.910 177.300 -0.221 0.000 1.148 21 P CA 1.884 64.886 63.100 -0.162 0.000 0.828 21 P CB -0.199 31.480 31.700 -0.035 0.000 0.783 22 V N -1.331 118.489 119.914 -0.157 0.000 2.331 22 V HA -0.122 3.998 4.120 -0.000 0.000 0.242 22 V C 2.235 178.202 176.094 -0.212 0.000 1.034 22 V CA 1.473 63.686 62.300 -0.144 0.000 1.027 22 V CB -0.919 30.862 31.823 -0.069 0.000 0.667 22 V HN 0.051 nan 8.190 nan 0.000 0.457 23 M N 0.086 119.559 119.600 -0.210 0.000 2.476 23 M HA 0.038 4.518 4.480 -0.000 0.000 0.262 23 M C 2.305 178.341 176.300 -0.441 0.000 1.079 23 M CA 1.398 56.585 55.300 -0.188 0.000 1.104 23 M CB -1.501 31.107 32.600 0.013 0.000 1.409 23 M HN 0.390 nan 8.290 nan 0.000 0.467 24 A N 0.807 123.037 122.820 -0.984 0.000 1.986 24 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 24 A C 1.785 179.054 177.584 -0.525 0.000 1.171 24 A CA 1.856 53.077 52.037 -1.359 0.000 0.640 24 A CB -0.629 17.415 19.000 -1.593 0.000 0.811 24 A HN 0.395 nan 8.150 nan 0.000 0.451 25 D N 0.060 120.254 120.400 -0.344 0.000 2.218 25 D HA -0.046 4.594 4.640 -0.000 0.000 0.204 25 D C 2.140 178.378 176.300 -0.103 0.000 0.976 25 D CA 1.334 55.231 54.000 -0.171 0.000 0.853 25 D CB -0.337 40.390 40.800 -0.122 0.000 0.939 25 D HN 0.481 nan 8.370 nan 0.000 0.481 26 A N 1.042 123.800 122.820 -0.103 0.000 1.898 26 A HA 0.029 4.349 4.320 -0.000 0.000 0.216 26 A C 2.329 179.911 177.584 -0.004 0.000 1.181 26 A CA 1.836 53.850 52.037 -0.039 0.000 0.620 26 A CB -0.560 18.428 19.000 -0.021 0.000 0.819 26 A HN 0.225 nan 8.150 nan 0.000 0.442 27 A N -0.052 122.770 122.820 0.003 0.000 1.902 27 A HA 0.180 4.500 4.320 -0.000 0.000 0.217 27 A C 2.487 180.105 177.584 0.057 0.000 1.181 27 A CA 1.989 54.074 52.037 0.080 0.000 0.623 27 A CB -0.968 18.160 19.000 0.213 0.000 0.818 27 A HN 1.006 nan 8.150 nan 0.000 0.443 28 A N -0.056 122.770 122.820 0.011 0.000 1.902 28 A HA 0.145 4.465 4.320 -0.000 0.000 0.217 28 A C 2.513 180.119 177.584 0.036 0.000 1.181 28 A CA 2.142 54.190 52.037 0.018 0.000 0.623 28 A CB -1.035 17.956 19.000 -0.014 0.000 0.818 28 A HN 1.048 nan 8.150 nan 0.000 0.443 29 A N -0.227 122.613 122.820 0.034 0.000 1.902 29 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 29 A C 2.172 179.830 177.584 0.124 0.000 1.181 29 A CA 1.523 53.600 52.037 0.067 0.000 0.623 29 A CB -0.649 18.369 19.000 0.030 0.000 0.818 29 A HN 0.476 nan 8.150 nan 0.000 0.443 30 L N -0.768 120.503 121.223 0.080 0.000 2.046 30 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 30 L C 3.066 180.004 176.870 0.113 0.000 1.077 30 L CA 1.136 56.030 54.840 0.091 0.000 0.747 30 L CB -0.540 41.553 42.059 0.056 0.000 0.896 30 L HN 0.436 nan 8.230 nan 0.000 0.432 31 A N -0.461 122.408 122.820 0.081 0.000 1.930 31 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 31 A C 2.183 179.787 177.584 0.035 0.000 1.175 31 A CA 1.392 53.465 52.037 0.060 0.000 0.627 31 A CB -0.404 18.627 19.000 0.052 0.000 0.815 31 A HN 0.424 nan 8.150 nan 0.000 0.443 32 E N -1.388 118.823 120.200 0.017 0.000 2.160 32 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 32 E C 0.564 177.013 176.600 -0.253 0.000 0.991 32 E CA 1.054 57.388 56.400 -0.111 0.000 0.810 32 E CB -0.168 29.443 29.700 -0.149 0.000 0.742 32 E HN 0.743 nan 8.360 nan 0.000 0.466 33 F N 0.485 120.401 119.950 -0.056 0.000 2.641 33 F HA 0.082 4.609 4.527 -0.000 0.000 0.302 33 F C 0.051 175.833 175.800 -0.029 0.000 1.098 33 F CA -0.108 57.858 58.000 -0.056 0.000 1.318 33 F CB 0.550 39.491 39.000 -0.098 0.000 1.035 33 F HN -0.188 nan 8.300 nan 0.000 0.551 34 D N 1.028 121.486 120.400 0.097 0.000 2.751 34 D HA -0.185 4.455 4.640 -0.000 0.000 0.233 34 D C -0.298 176.046 176.300 0.073 0.000 1.149 34 D CA 0.586 54.626 54.000 0.066 0.000 0.682 34 D CB -0.997 39.830 40.800 0.045 0.000 1.068 34 D HN 0.083 nan 8.370 nan 0.000 0.429 35 I N 0.621 121.242 120.570 0.085 0.000 2.325 35 I HA 0.210 4.380 4.170 -0.000 0.000 0.291 35 I C -1.771 174.373 176.117 0.044 0.000 1.019 35 I CA -2.105 59.228 61.300 0.055 0.000 1.302 35 I CB 0.366 38.390 38.000 0.041 0.000 1.401 35 I HN -0.310 nan 8.210 nan 0.000 0.485 36 P HA 0.256 nan 4.420 nan 0.000 0.264 36 P C -0.563 176.758 177.300 0.034 0.000 1.193 36 P CA 0.113 63.232 63.100 0.031 0.000 0.763 36 P CB 0.772 32.484 31.700 0.021 0.000 0.810 37 A N 2.703 125.549 122.820 0.043 0.000 2.594 37 A HA 0.703 5.023 4.320 -0.000 0.000 0.291 37 A C -0.996 176.623 177.584 0.059 0.000 1.105 37 A CA -0.630 51.439 52.037 0.053 0.000 0.694 37 A CB 1.539 20.578 19.000 0.063 0.000 1.291 37 A HN 0.568 nan 8.150 nan 0.000 0.410 38 E N -0.526 119.718 120.200 0.074 0.000 2.369 38 E HA 0.731 5.081 4.350 -0.000 0.000 0.270 38 E C -0.925 175.724 176.600 0.081 0.000 0.909 38 E CA -1.013 55.430 56.400 0.072 0.000 0.775 38 E CB 2.104 31.854 29.700 0.084 0.000 1.270 38 E HN 1.165 nan 8.360 nan 0.000 0.445 39 V N -0.671 119.270 119.914 0.046 0.000 2.735 39 V HA 0.786 4.906 4.120 -0.000 0.000 0.310 39 V C -0.724 175.350 176.094 -0.033 0.000 1.061 39 V CA -0.869 61.449 62.300 0.030 0.000 0.913 39 V CB 1.656 33.490 31.823 0.018 0.000 1.005 39 V HN 0.716 nan 8.190 nan 0.000 0.428 40 R N 2.358 122.820 120.500 -0.064 0.000 2.668 40 R HA 0.620 4.960 4.340 -0.000 0.000 0.272 40 R C -1.697 174.527 176.300 -0.125 0.000 1.019 40 R CA -0.726 55.304 56.100 -0.118 0.000 0.894 40 R CB 2.516 32.696 30.300 -0.200 0.000 1.228 40 R HN 0.673 nan 8.270 nan 0.000 0.460 41 V N 2.787 122.636 119.914 -0.109 0.000 2.385 41 V HA 0.353 4.472 4.120 -0.000 0.000 0.269 41 V C -0.151 175.877 176.094 -0.109 0.000 1.043 41 V CA -0.441 61.805 62.300 -0.089 0.000 0.906 41 V CB 1.421 33.206 31.823 -0.062 0.000 0.995 41 V HN 0.409 nan 8.190 nan 0.000 0.467 42 V N 4.080 123.917 119.914 -0.127 0.000 2.567 42 V HA 0.428 4.548 4.120 -0.000 0.000 0.298 42 V C -0.191 175.848 176.094 -0.091 0.000 1.047 42 V CA -0.341 61.880 62.300 -0.132 0.000 0.880 42 V CB 2.078 33.750 31.823 -0.252 0.000 1.009 42 V HN 0.810 nan 8.190 nan 0.000 0.429 43 S N 3.316 118.983 115.700 -0.055 0.000 2.437 43 S HA 0.677 5.147 4.470 -0.000 0.000 0.305 43 S C 1.130 175.698 174.600 -0.053 0.000 1.109 43 S CA 0.208 58.377 58.200 -0.052 0.000 1.099 43 S CB 1.826 65.016 63.200 -0.017 0.000 1.004 43 S HN 1.033 nan 8.310 nan 0.000 0.475 44 A N 3.803 126.545 122.820 -0.130 0.000 1.930 44 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 44 A C 1.538 179.081 177.584 -0.069 0.000 1.175 44 A CA 1.494 53.449 52.037 -0.136 0.000 0.627 44 A CB -0.881 17.965 19.000 -0.257 0.000 0.815 44 A HN 1.013 nan 8.150 nan 0.000 0.443 45 H N -2.009 117.083 119.070 0.037 0.000 2.520 45 H HA 0.183 4.739 4.556 -0.000 0.000 0.279 45 H C 2.090 177.431 175.328 0.021 0.000 0.990 45 H CA 0.690 56.757 56.048 0.031 0.000 1.288 45 H CB 0.288 30.055 29.762 0.008 0.000 1.446 45 H HN 0.346 nan 8.280 nan 0.000 0.538 46 R N 0.102 120.672 120.500 0.116 0.000 2.307 46 R HA 0.071 4.411 4.340 -0.000 0.000 0.200 46 R C 0.225 176.552 176.300 0.046 0.000 0.893 46 R CA 0.998 57.139 56.100 0.070 0.000 1.042 46 R CB 0.955 31.286 30.300 0.052 0.000 1.059 46 R HN 0.153 nan 8.270 nan 0.000 0.530 47 T N -2.011 112.566 114.554 0.040 0.000 3.658 47 T HA 0.253 4.603 4.350 -0.000 0.000 0.245 47 T C -2.271 172.459 174.700 0.051 0.000 1.292 47 T CA -1.510 60.612 62.100 0.037 0.000 1.598 47 T CB 1.207 70.089 68.868 0.023 0.000 0.861 47 T HN -0.170 nan 8.240 nan 0.000 0.663 48 P HA -0.137 nan 4.420 nan 0.000 0.216 48 P C 1.374 178.739 177.300 0.108 0.000 1.150 48 P CA 1.266 64.413 63.100 0.078 0.000 0.837 48 P CB 0.424 32.164 31.700 0.066 0.000 0.786 49 E N 0.974 121.227 120.200 0.087 0.000 2.051 49 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 49 E C 2.091 178.784 176.600 0.156 0.000 0.991 49 E CA 1.633 58.103 56.400 0.117 0.000 0.799 49 E CB -1.199 28.544 29.700 0.073 0.000 0.748 49 E HN 0.100 nan 8.360 nan 0.000 0.449 50 A N 1.010 123.896 122.820 0.110 0.000 1.902 50 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 50 A C 2.381 180.046 177.584 0.135 0.000 1.181 50 A CA 1.856 53.957 52.037 0.106 0.000 0.623 50 A CB -0.729 18.310 19.000 0.064 0.000 0.818 50 A HN 0.508 nan 8.150 nan 0.000 0.443 51 M N -1.859 117.814 119.600 0.122 0.000 2.086 51 M HA -0.119 4.361 4.480 -0.000 0.000 0.261 51 M C 2.075 178.488 176.300 0.187 0.000 1.067 51 M CA 2.097 57.472 55.300 0.125 0.000 1.116 51 M CB -0.295 32.356 32.600 0.085 0.000 1.348 51 M HN 0.448 nan 8.290 nan 0.000 0.407 52 F N 0.729 120.717 119.950 0.064 0.000 2.102 52 F HA -0.190 4.337 4.527 0.000 0.000 0.298 52 F C 2.328 178.165 175.800 0.061 0.000 1.105 52 F CA 2.066 60.099 58.000 0.055 0.000 1.239 52 F CB -0.523 38.499 39.000 0.036 0.000 0.991 52 F HN 0.154 nan 8.300 nan 0.000 0.474 53 S N -0.732 115.037 115.700 0.115 0.000 2.368 53 S HA -0.253 4.217 4.470 -0.000 0.000 0.225 53 S C 1.787 176.369 174.600 -0.030 0.000 1.030 53 S CA 1.387 59.595 58.200 0.014 0.000 0.999 53 S CB -0.863 62.391 63.200 0.090 0.000 0.844 53 S HN 0.621 nan 8.310 nan 0.000 0.459 54 Y N 2.230 122.497 120.300 -0.056 0.000 2.128 54 Y HA -0.193 4.357 4.550 -0.000 0.000 0.284 54 Y C 2.423 178.268 175.900 -0.092 0.000 1.154 54 Y CA 1.292 59.359 58.100 -0.055 0.000 1.149 54 Y CB -0.675 37.769 38.460 -0.027 0.000 0.976 54 Y HN 0.225 nan 8.280 nan 0.000 0.505 55 A N 0.552 123.380 122.820 0.013 0.000 1.873 55 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 55 A C 2.296 179.740 177.584 -0.234 0.000 1.186 55 A CA 1.529 53.513 52.037 -0.089 0.000 0.616 55 A CB -0.557 18.407 19.000 -0.059 0.000 0.823 55 A HN 0.384 nan 8.150 nan 0.000 0.442 56 R N -0.713 119.574 120.500 -0.354 0.000 2.096 56 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 56 R C 2.196 178.355 176.300 -0.234 0.000 1.127 56 R CA 1.390 57.278 56.100 -0.354 0.000 0.968 56 R CB -1.009 28.989 30.300 -0.503 0.000 0.861 56 R HN 0.537 nan 8.270 nan 0.000 0.440 57 G N -0.193 108.468 108.800 -0.231 0.000 2.712 57 G HA2 0.001 3.961 3.960 -0.000 0.000 0.212 57 G HA3 0.001 3.961 3.960 -0.000 0.000 0.212 57 G C 1.493 176.254 174.900 -0.232 0.000 1.142 57 G CA 0.552 45.533 45.100 -0.198 0.000 0.789 57 G HN 0.355 nan 8.290 nan 0.000 0.535 58 A N 1.604 124.246 122.820 -0.297 0.000 1.865 58 A HA 0.146 4.466 4.320 -0.000 0.000 0.217 58 A C 2.821 180.295 177.584 -0.184 0.000 1.191 58 A CA 2.399 54.249 52.037 -0.313 0.000 0.623 58 A CB -0.951 17.865 19.000 -0.307 0.000 0.826 58 A HN 0.737 nan 8.150 nan 0.000 0.444 59 A N -0.374 122.363 122.820 -0.139 0.000 1.902 59 A HA 0.150 4.470 4.320 -0.000 0.000 0.217 59 A C 2.507 180.041 177.584 -0.085 0.000 1.181 59 A CA 2.220 54.200 52.037 -0.095 0.000 0.623 59 A CB -1.057 17.896 19.000 -0.078 0.000 0.818 59 A HN 1.174 nan 8.150 nan 0.000 0.443 60 A N -0.099 122.667 122.820 -0.091 0.000 1.972 60 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 60 A C 2.150 179.691 177.584 -0.072 0.000 1.169 60 A CA 1.405 53.398 52.037 -0.073 0.000 0.635 60 A CB -0.442 18.515 19.000 -0.072 0.000 0.810 60 A HN 0.570 nan 8.150 nan 0.000 0.446 61 R N -1.510 118.933 120.500 -0.095 0.000 2.276 61 R HA 0.135 4.475 4.340 -0.000 0.000 0.203 61 R C 1.343 177.603 176.300 -0.067 0.000 1.017 61 R CA 0.613 56.661 56.100 -0.086 0.000 1.010 61 R CB -0.136 30.093 30.300 -0.120 0.000 0.900 61 R HN 0.723 nan 8.270 nan 0.000 0.469 62 G N 0.662 109.423 108.800 -0.066 0.000 2.179 62 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.220 62 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.220 62 G C 0.134 175.005 174.900 -0.049 0.000 0.990 62 G CA -0.524 44.547 45.100 -0.049 0.000 0.646 62 G HN 0.112 nan 8.290 nan 0.000 0.517 63 L N 0.335 121.518 121.223 -0.067 0.000 2.456 63 L HA 0.350 4.689 4.340 -0.000 0.000 0.272 63 L C 1.443 178.285 176.870 -0.047 0.000 1.189 63 L CA 0.385 55.192 54.840 -0.056 0.000 0.846 63 L CB 0.611 42.620 42.059 -0.082 0.000 1.111 63 L HN 0.282 nan 8.230 nan 0.000 0.475 64 E N 1.163 121.344 120.200 -0.031 0.000 2.434 64 E HA 0.197 4.547 4.350 -0.000 0.000 0.207 64 E C -0.795 175.790 176.600 -0.024 0.000 0.929 64 E CA 0.072 56.454 56.400 -0.029 0.000 1.001 64 E CB 1.299 30.983 29.700 -0.027 0.000 1.016 64 E HN 0.361 nan 8.360 nan 0.000 0.502 65 V N 1.525 121.430 119.914 -0.015 0.000 2.932 65 V HA 0.378 4.498 4.120 -0.000 0.000 0.307 65 V C -1.076 175.029 176.094 0.019 0.000 1.147 65 V CA -0.741 61.556 62.300 -0.006 0.000 0.951 65 V CB 2.417 34.231 31.823 -0.014 0.000 1.031 65 V HN 0.043 nan 8.190 nan 0.000 0.426 66 I N 4.293 124.883 120.570 0.034 0.000 2.406 66 I HA 0.524 4.694 4.170 -0.000 0.000 0.290 66 I C -0.762 175.385 176.117 0.050 0.000 0.999 66 I CA -0.438 60.906 61.300 0.074 0.000 1.124 66 I CB 1.938 40.009 38.000 0.119 0.000 1.289 66 I HN 0.417 nan 8.210 nan 0.000 0.441 67 I N 5.670 126.269 120.570 0.048 0.000 2.336 67 I HA 0.586 4.756 4.170 -0.000 0.000 0.292 67 I C 0.102 176.235 176.117 0.026 0.000 0.991 67 I CA -0.267 61.050 61.300 0.028 0.000 1.227 67 I CB 1.548 39.562 38.000 0.022 0.000 1.366 67 I HN 0.611 nan 8.210 nan 0.000 0.466 68 A N 4.828 127.658 122.820 0.016 0.000 2.343 68 A HA 0.820 5.140 4.320 -0.000 0.000 0.308 68 A C -0.235 177.350 177.584 0.001 0.000 1.092 68 A CA -0.524 51.515 52.037 0.003 0.000 0.751 68 A CB 1.427 20.428 19.000 0.001 0.000 1.203 68 A HN 0.785 nan 8.150 nan 0.000 0.452 69 G N 0.375 109.174 108.800 -0.001 0.000 2.415 69 G HA2 0.808 4.768 3.960 -0.000 0.000 0.327 69 G HA3 0.808 4.768 3.960 -0.000 0.000 0.327 69 G C -0.435 174.460 174.900 -0.007 0.000 1.182 69 G CA 0.079 45.179 45.100 -0.000 0.000 0.924 69 G HN 1.797 nan 8.290 nan 0.000 0.470 70 A N 0.562 123.378 122.820 -0.007 0.000 2.612 70 A HA 0.948 5.268 4.320 -0.000 0.000 0.293 70 A C -0.158 177.421 177.584 -0.008 0.000 1.075 70 A CA -0.084 51.944 52.037 -0.016 0.000 0.680 70 A CB 1.564 20.543 19.000 -0.034 0.000 1.279 70 A HN 1.711 nan 8.150 nan 0.000 0.411 71 G N -0.922 107.872 108.800 -0.010 0.000 2.537 71 G HA2 0.787 4.747 3.960 -0.000 0.000 0.308 71 G HA3 0.787 4.747 3.960 -0.000 0.000 0.308 71 G C 0.617 175.510 174.900 -0.011 0.000 1.237 71 G CA 0.210 45.307 45.100 -0.005 0.000 0.968 71 G HN 2.431 nan 8.290 nan 0.000 0.481 72 G N 0.033 108.829 108.800 -0.006 0.000 2.531 72 G HA2 0.207 4.167 3.960 -0.000 0.000 0.274 72 G HA3 0.207 4.167 3.960 -0.000 0.000 0.274 72 G C 0.928 175.817 174.900 -0.018 0.000 1.159 72 G CA 0.580 45.673 45.100 -0.012 0.000 0.969 72 G HN 2.144 nan 8.290 nan 0.000 0.554 73 A N 0.810 123.597 122.820 -0.055 0.000 2.899 73 A HA 0.659 4.979 4.320 -0.000 0.000 0.287 73 A C 0.881 178.301 177.584 -0.274 0.000 1.715 73 A CA 1.506 53.472 52.037 -0.119 0.000 1.393 73 A CB -1.004 17.890 19.000 -0.176 0.000 1.070 73 A HN 2.335 nan 8.150 nan 0.000 0.587 74 A N 2.071 124.856 122.820 -0.059 0.000 2.415 74 A HA 0.480 4.800 4.320 -0.000 0.000 0.309 74 A C 0.474 178.127 177.584 0.114 0.000 1.356 74 A CA -0.332 51.690 52.037 -0.026 0.000 0.998 74 A CB -0.442 18.566 19.000 0.013 0.000 1.145 74 A HN 0.906 nan 8.150 nan 0.000 0.545 75 H N 2.143 121.201 119.070 -0.021 0.000 2.740 75 H HA 0.029 4.585 4.556 -0.000 0.000 0.265 75 H C 1.679 176.963 175.328 -0.074 0.000 0.978 75 H CA 0.108 56.136 56.048 -0.033 0.000 1.198 75 H CB 0.463 30.226 29.762 0.000 0.000 1.467 75 H HN 0.635 nan 8.280 nan 0.000 0.511 76 L N 2.509 123.727 121.223 -0.008 0.000 1.989 76 L HA -0.065 4.275 4.340 -0.000 0.000 0.211 76 L C -0.995 175.882 176.870 0.012 0.000 1.071 76 L CA 1.847 56.670 54.840 -0.029 0.000 0.749 76 L CB -0.843 41.176 42.059 -0.067 0.000 0.890 76 L HN 0.054 nan 8.230 nan 0.000 0.431 77 P HA -0.105 nan 4.420 nan 0.000 0.215 77 P C 1.614 178.935 177.300 0.034 0.000 1.153 77 P CA 1.892 65.007 63.100 0.026 0.000 0.853 77 P CB -0.421 31.294 31.700 0.025 0.000 0.788 78 G N -0.876 107.949 108.800 0.042 0.000 2.402 78 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 78 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 78 G C 1.405 176.327 174.900 0.037 0.000 1.162 78 G CA 0.801 45.922 45.100 0.034 0.000 0.777 78 G HN 0.098 nan 8.290 nan 0.000 0.539 79 M N 0.456 120.084 119.600 0.047 0.000 2.254 79 M HA 0.063 4.543 4.480 -0.000 0.000 0.265 79 M C 2.711 179.057 176.300 0.077 0.000 1.066 79 M CA 0.532 55.871 55.300 0.064 0.000 1.123 79 M CB -0.844 31.798 32.600 0.070 0.000 1.388 79 M HN 0.106 nan 8.290 nan 0.000 0.425 80 V N 0.588 120.538 119.914 0.060 0.000 2.358 80 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 80 V C 2.678 178.795 176.094 0.039 0.000 1.047 80 V CA 1.792 64.128 62.300 0.060 0.000 1.035 80 V CB -1.269 30.596 31.823 0.069 0.000 0.658 80 V HN 0.472 nan 8.190 nan 0.000 0.452 81 A N -0.054 122.787 122.820 0.034 0.000 1.972 81 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 81 A C 2.367 179.964 177.584 0.023 0.000 1.169 81 A CA 1.841 53.891 52.037 0.022 0.000 0.635 81 A CB -0.642 18.369 19.000 0.020 0.000 0.810 81 A HN 0.577 nan 8.150 nan 0.000 0.446 82 A N -0.724 122.119 122.820 0.039 0.000 2.019 82 A HA 0.265 4.585 4.320 -0.000 0.000 0.219 82 A C 2.101 179.720 177.584 0.058 0.000 1.164 82 A CA 1.765 53.833 52.037 0.051 0.000 0.644 82 A CB -0.467 18.576 19.000 0.070 0.000 0.805 82 A HN 1.090 nan 8.150 nan 0.000 0.449 83 A N -2.171 120.670 122.820 0.035 0.000 2.390 83 A HA 0.455 4.775 4.320 -0.000 0.000 0.232 83 A C 0.875 178.395 177.584 -0.106 0.000 1.233 83 A CA 0.916 52.932 52.037 -0.034 0.000 0.907 83 A CB 0.034 18.957 19.000 -0.128 0.000 0.967 83 A HN 0.366 nan 8.150 nan 0.000 0.512 84 T N -0.817 113.702 114.554 -0.058 0.000 2.906 84 T HA 0.519 4.869 4.350 -0.000 0.000 0.295 84 T C -2.393 172.285 174.700 -0.038 0.000 1.061 84 T CA -1.347 60.714 62.100 -0.066 0.000 1.000 84 T CB 1.877 70.706 68.868 -0.066 0.000 1.103 84 T HN -0.021 nan 8.240 nan 0.000 0.486 85 P HA 0.243 nan 4.420 nan 0.000 0.245 85 P C 0.349 177.634 177.300 -0.025 0.000 1.206 85 P CA 0.014 63.098 63.100 -0.027 0.000 0.781 85 P CB 0.185 31.868 31.700 -0.028 0.000 0.994 86 L N 2.447 123.652 121.223 -0.030 0.000 2.452 86 L HA 0.231 4.571 4.340 -0.000 0.000 0.267 86 L C -1.721 175.140 176.870 -0.015 0.000 1.188 86 L CA -2.034 52.791 54.840 -0.025 0.000 0.821 86 L CB -0.432 41.608 42.059 -0.031 0.000 1.102 86 L HN -0.106 nan 8.230 nan 0.000 0.470 87 P HA 0.096 nan 4.420 nan 0.000 0.271 87 P C -0.934 176.365 177.300 -0.002 0.000 1.216 87 P CA -0.075 63.020 63.100 -0.009 0.000 0.771 87 P CB 1.107 32.799 31.700 -0.014 0.000 0.864 88 V N 5.202 125.118 119.914 0.004 0.000 2.540 88 V HA 0.381 4.501 4.120 -0.000 0.000 0.302 88 V C 0.471 176.570 176.094 0.008 0.000 1.035 88 V CA -0.660 61.648 62.300 0.013 0.000 0.873 88 V CB 1.742 33.577 31.823 0.020 0.000 0.992 88 V HN 0.396 nan 8.190 nan 0.000 0.428 89 I N 3.671 124.247 120.570 0.009 0.000 2.354 89 I HA 0.606 4.776 4.170 -0.000 0.000 0.292 89 I C 0.763 176.885 176.117 0.008 0.000 0.989 89 I CA -0.208 61.094 61.300 0.003 0.000 1.188 89 I CB 1.729 39.727 38.000 -0.004 0.000 1.342 89 I HN 0.723 nan 8.210 nan 0.000 0.457 90 G N 5.601 114.406 108.800 0.007 0.000 2.372 90 G HA2 0.564 4.524 3.960 -0.000 0.000 0.323 90 G HA3 0.564 4.524 3.960 -0.000 0.000 0.323 90 G C -0.822 174.081 174.900 0.005 0.000 1.152 90 G CA -0.328 44.778 45.100 0.010 0.000 0.906 90 G HN 0.347 nan 8.290 nan 0.000 0.460 91 V N 4.641 124.557 119.914 0.003 0.000 2.328 91 V HA 0.286 4.405 4.120 -0.000 0.000 0.278 91 V C -2.128 173.967 176.094 0.001 0.000 1.021 91 V CA -1.728 60.571 62.300 -0.001 0.000 0.838 91 V CB 1.775 33.594 31.823 -0.007 0.000 0.999 91 V HN 0.568 nan 8.190 nan 0.000 0.447 92 P HA 0.180 nan 4.420 nan 0.000 0.276 92 P C -0.488 176.812 177.300 -0.001 0.000 1.253 92 P CA 0.024 63.127 63.100 0.004 0.000 0.766 92 P CB 0.769 32.474 31.700 0.007 0.000 0.845 93 V N 7.184 127.097 119.914 -0.001 0.000 2.383 93 V HA 0.285 4.405 4.120 -0.000 0.000 0.275 93 V C -1.826 174.268 176.094 -0.001 0.000 1.036 93 V CA -1.964 60.334 62.300 -0.003 0.000 0.889 93 V CB 1.138 32.961 31.823 -0.001 0.000 0.985 93 V HN 0.512 nan 8.190 nan 0.000 0.459 94 P HA 0.302 nan 4.420 nan 0.000 0.276 94 P C -0.487 176.813 177.300 0.000 0.000 1.235 94 P CA -0.022 63.077 63.100 -0.001 0.000 0.772 94 P CB 1.307 33.005 31.700 -0.002 0.000 0.871 95 L N 2.184 123.407 121.223 0.001 0.000 2.874 95 L HA 0.450 4.790 4.340 -0.000 0.000 0.229 95 L C 2.414 179.285 176.870 0.002 0.000 1.200 95 L CA -0.404 54.437 54.840 0.002 0.000 0.976 95 L CB -0.471 41.589 42.059 0.001 0.000 1.887 95 L HN 0.358 nan 8.230 nan 0.000 0.543 96 G N -0.388 108.413 108.800 0.002 0.000 2.448 96 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.219 96 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.219 96 G C 0.686 175.586 174.900 0.001 0.000 1.127 96 G CA 0.436 45.537 45.100 0.002 0.000 0.766 96 G HN 0.273 nan 8.290 nan 0.000 0.552 97 R N -1.131 119.370 120.500 0.001 0.000 2.744 97 R HA 0.606 4.946 4.340 -0.000 0.000 0.279 97 R C 0.237 176.538 176.300 0.002 0.000 0.977 97 R CA -0.893 55.207 56.100 0.001 0.000 0.906 97 R CB 1.492 31.792 30.300 0.001 0.000 1.197 97 R HN 0.125 nan 8.270 nan 0.000 0.463 98 L N 0.303 121.527 121.223 0.002 0.000 4.892 98 L HA -0.286 4.054 4.340 -0.000 0.000 0.403 98 L C -0.465 176.407 176.870 0.003 0.000 0.913 98 L CA 0.837 55.679 54.840 0.003 0.000 1.653 98 L CB -1.088 40.973 42.059 0.005 0.000 1.780 98 L HN 0.695 nan 8.230 nan 0.000 0.597 99 D N -0.127 120.275 120.400 0.002 0.000 2.837 99 D HA -0.151 4.489 4.640 -0.000 0.000 0.230 99 D C 1.276 177.577 176.300 0.002 0.000 1.152 99 D CA 2.388 56.389 54.000 0.002 0.000 0.736 99 D CB -1.236 39.564 40.800 0.002 0.000 1.084 99 D HN 0.933 nan 8.370 nan 0.000 0.429 100 G N -1.257 107.545 108.800 0.003 0.000 2.162 100 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.260 100 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.260 100 G C 1.004 175.908 174.900 0.007 0.000 0.976 100 G CA 0.756 45.859 45.100 0.004 0.000 0.655 100 G HN 0.565 nan 8.290 nan 0.000 0.533 101 L N 1.470 122.698 121.223 0.008 0.000 2.056 101 L HA 0.071 4.411 4.340 -0.000 0.000 0.207 101 L C 2.581 179.460 176.870 0.014 0.000 1.078 101 L CA 3.093 57.939 54.840 0.010 0.000 0.749 101 L CB -0.436 41.628 42.059 0.009 0.000 0.901 101 L HN 0.414 nan 8.230 nan 0.000 0.433 102 D N -1.436 118.973 120.400 0.014 0.000 2.117 102 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 102 D C 1.884 178.198 176.300 0.025 0.000 0.987 102 D CA 1.701 55.713 54.000 0.020 0.000 0.829 102 D CB -0.871 39.938 40.800 0.015 0.000 0.961 102 D HN 0.368 nan 8.370 nan 0.000 0.460 103 S N 0.330 116.040 115.700 0.017 0.000 2.359 103 S HA -0.125 4.345 4.470 -0.000 0.000 0.224 103 S C 1.833 176.448 174.600 0.025 0.000 1.035 103 S CA 0.972 59.183 58.200 0.019 0.000 1.018 103 S CB -0.527 62.679 63.200 0.010 0.000 0.876 103 S HN 0.277 nan 8.310 nan 0.000 0.448 104 L N 1.939 123.173 121.223 0.020 0.000 1.994 104 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 104 L C 2.020 178.905 176.870 0.026 0.000 1.071 104 L CA 1.663 56.515 54.840 0.019 0.000 0.745 104 L CB -0.705 41.362 42.059 0.014 0.000 0.892 104 L HN 0.273 nan 8.230 nan 0.000 0.431 105 L N -1.131 120.108 121.223 0.028 0.000 2.093 105 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 105 L C 2.449 179.346 176.870 0.045 0.000 1.085 105 L CA 1.256 56.115 54.840 0.031 0.000 0.755 105 L CB -0.741 41.335 42.059 0.028 0.000 0.904 105 L HN 0.231 nan 8.230 nan 0.000 0.435 106 S N -0.076 115.660 115.700 0.060 0.000 2.419 106 S HA -0.087 4.383 4.470 -0.000 0.000 0.233 106 S C 1.869 176.525 174.600 0.093 0.000 1.016 106 S CA 1.199 59.459 58.200 0.100 0.000 0.974 106 S CB -0.125 63.150 63.200 0.126 0.000 0.786 106 S HN 0.321 nan 8.310 nan 0.000 0.492 107 I N -0.580 120.027 120.570 0.062 0.000 2.729 107 I HA 0.050 4.220 4.170 -0.000 0.000 0.256 107 I C 2.165 178.303 176.117 0.034 0.000 1.115 107 I CA 0.415 61.744 61.300 0.049 0.000 1.446 107 I CB -0.145 37.877 38.000 0.036 0.000 1.176 107 I HN 0.126 nan 8.210 nan 0.000 0.446 108 V N 0.594 120.525 119.914 0.028 0.000 2.591 108 V HA -0.081 4.039 4.120 -0.000 0.000 0.249 108 V C 1.557 177.662 176.094 0.018 0.000 1.053 108 V CA 1.292 63.604 62.300 0.020 0.000 1.068 108 V CB -0.259 31.573 31.823 0.016 0.000 0.689 108 V HN 0.374 nan 8.190 nan 0.000 0.462 109 Q N 0.629 120.442 119.800 0.021 0.000 2.292 109 Q HA 0.180 4.520 4.340 -0.000 0.000 0.247 109 Q C 0.065 176.073 176.000 0.014 0.000 0.911 109 Q CA 0.028 55.842 55.803 0.017 0.000 0.948 109 Q CB -0.181 28.569 28.738 0.019 0.000 1.093 109 Q HN 0.478 nan 8.270 nan 0.000 0.428 110 M N 1.771 121.379 119.600 0.013 0.000 2.269 110 M HA 0.128 4.608 4.480 -0.000 0.000 0.350 110 M C -1.812 174.492 176.300 0.005 0.000 1.429 110 M CA -1.336 53.969 55.300 0.008 0.000 1.063 110 M CB -0.591 32.015 32.600 0.009 0.000 1.841 110 M HN -0.042 nan 8.290 nan 0.000 0.455 111 P HA 0.199 nan 4.420 nan 0.000 0.271 111 P C -0.687 176.614 177.300 0.003 0.000 1.244 111 P CA -0.428 62.673 63.100 0.002 0.000 0.793 111 P CB 0.368 32.067 31.700 -0.001 0.000 0.984 112 A N 0.825 123.646 122.820 0.002 0.000 2.567 112 A HA 0.386 4.706 4.320 -0.000 0.000 0.240 112 A C 1.385 178.971 177.584 0.003 0.000 1.053 112 A CA 1.061 53.100 52.037 0.003 0.000 0.755 112 A CB -1.340 17.661 19.000 0.002 0.000 0.978 112 A HN 0.856 nan 8.150 nan 0.000 0.507 113 G N 0.607 109.409 108.800 0.003 0.000 2.699 113 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.198 113 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.198 113 G C -0.025 174.879 174.900 0.006 0.000 1.033 113 G CA 0.055 45.158 45.100 0.004 0.000 0.728 113 G HN 1.672 nan 8.290 nan 0.000 0.484 114 V N 3.679 123.597 119.914 0.006 0.000 2.398 114 V HA 0.557 4.677 4.120 -0.000 0.000 0.282 114 V C -2.222 173.876 176.094 0.007 0.000 1.014 114 V CA -1.136 61.169 62.300 0.008 0.000 0.838 114 V CB 1.958 33.787 31.823 0.011 0.000 1.018 114 V HN 0.333 nan 8.190 nan 0.000 0.432 115 P HA 0.552 nan 4.420 nan 0.000 0.284 115 P C -1.069 176.235 177.300 0.007 0.000 1.258 115 P CA -0.464 62.639 63.100 0.006 0.000 0.824 115 P CB 2.468 34.169 31.700 0.003 0.000 1.038 116 V N 1.611 121.531 119.914 0.009 0.000 2.531 116 V HA 0.488 4.608 4.120 -0.000 0.000 0.301 116 V C 0.226 176.324 176.094 0.007 0.000 1.034 116 V CA -0.975 61.331 62.300 0.010 0.000 0.865 116 V CB 1.681 33.513 31.823 0.016 0.000 0.995 116 V HN 0.749 nan 8.190 nan 0.000 0.424 117 A N 3.615 126.437 122.820 0.004 0.000 2.410 117 A HA 0.580 4.900 4.320 -0.000 0.000 0.292 117 A C 0.457 178.042 177.584 0.002 0.000 1.232 117 A CA 0.020 52.057 52.037 0.000 0.000 0.893 117 A CB -0.271 18.726 19.000 -0.005 0.000 1.131 117 A HN 0.770 nan 8.150 nan 0.000 0.530 118 T N 2.747 117.303 114.554 0.003 0.000 2.795 118 T HA 0.516 4.866 4.350 -0.000 0.000 0.282 118 T C 0.556 175.257 174.700 0.002 0.000 0.980 118 T CA -0.252 61.850 62.100 0.005 0.000 1.012 118 T CB 1.145 70.019 68.868 0.009 0.000 0.936 118 T HN 0.941 nan 8.240 nan 0.000 0.457 119 V N 0.546 120.460 119.914 0.001 0.000 3.267 119 V HA 0.824 4.944 4.120 -0.000 0.000 0.317 119 V C 0.571 176.665 176.094 0.001 0.000 1.131 119 V CA -1.207 61.092 62.300 -0.001 0.000 1.031 119 V CB 1.140 32.960 31.823 -0.004 0.000 1.159 119 V HN 0.957 nan 8.190 nan 0.000 0.454 120 S N 0.189 115.889 115.700 0.001 0.000 2.576 120 S HA 0.337 4.807 4.470 -0.000 0.000 0.272 120 S C 0.144 174.743 174.600 -0.001 0.000 1.352 120 S CA -0.447 57.753 58.200 0.001 0.000 1.021 120 S CB -0.354 62.847 63.200 0.002 0.000 0.887 120 S HN 0.690 nan 8.310 nan 0.000 0.542 121 I N 2.299 122.869 120.570 -0.000 0.000 2.742 121 I HA 0.234 4.404 4.170 -0.000 0.000 0.287 121 I C 1.631 177.744 176.117 -0.007 0.000 1.186 121 I CA 1.148 62.447 61.300 -0.002 0.000 1.417 121 I CB -0.640 37.360 38.000 -0.000 0.000 1.377 121 I HN 1.116 nan 8.210 nan 0.000 0.556 122 G N 4.545 113.338 108.800 -0.011 0.000 2.168 122 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.263 122 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.263 122 G C 0.805 175.690 174.900 -0.024 0.000 0.977 122 G CA 0.149 45.238 45.100 -0.020 0.000 0.659 122 G HN 1.035 nan 8.290 nan 0.000 0.533 123 G N -0.105 108.685 108.800 -0.017 0.000 3.455 123 G HA2 0.592 4.552 3.960 -0.000 0.000 0.250 123 G HA3 0.592 4.552 3.960 -0.000 0.000 0.250 123 G C 1.275 176.163 174.900 -0.021 0.000 1.071 123 G CA 1.157 46.248 45.100 -0.015 0.000 1.812 123 G HN 1.277 nan 8.290 nan 0.000 0.643 124 A N 0.606 123.404 122.820 -0.035 0.000 1.933 124 A HA 0.081 4.401 4.320 -0.000 0.000 0.218 124 A C 2.614 180.174 177.584 -0.039 0.000 1.175 124 A CA 1.926 53.937 52.037 -0.044 0.000 0.628 124 A CB -0.554 18.401 19.000 -0.076 0.000 0.814 124 A HN 0.560 nan 8.150 nan 0.000 0.444 125 G N 0.051 108.830 108.800 -0.036 0.000 2.446 125 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.217 125 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.217 125 G C 1.398 176.295 174.900 -0.005 0.000 1.168 125 G CA 1.200 46.290 45.100 -0.016 0.000 0.771 125 G HN 0.533 nan 8.290 nan 0.000 0.551 126 N N 0.965 119.664 118.700 -0.001 0.000 2.309 126 N HA 0.025 4.765 4.740 -0.000 0.000 0.182 126 N C 2.392 177.890 175.510 -0.021 0.000 1.018 126 N CA 1.036 54.085 53.050 -0.001 0.000 0.876 126 N CB -0.376 38.116 38.487 0.008 0.000 0.972 126 N HN 0.312 nan 8.380 nan 0.000 0.434 127 A N 0.335 123.142 122.820 -0.022 0.000 1.902 127 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 127 A C 2.343 179.904 177.584 -0.039 0.000 1.181 127 A CA 1.835 53.856 52.037 -0.026 0.000 0.623 127 A CB -1.166 17.824 19.000 -0.017 0.000 0.818 127 A HN 0.335 nan 8.150 nan 0.000 0.443 128 G N -0.066 108.711 108.800 -0.038 0.000 2.421 128 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.216 128 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.216 128 G C 1.547 176.384 174.900 -0.106 0.000 1.171 128 G CA 1.064 46.135 45.100 -0.048 0.000 0.775 128 G HN 0.436 nan 8.290 nan 0.000 0.543 129 L N -0.311 120.844 121.223 -0.112 0.000 2.083 129 L HA -0.023 4.317 4.340 -0.000 0.000 0.209 129 L C 2.689 179.441 176.870 -0.197 0.000 1.083 129 L CA 0.454 55.171 54.840 -0.205 0.000 0.752 129 L CB -0.419 41.568 42.059 -0.121 0.000 0.899 129 L HN 0.227 nan 8.230 nan 0.000 0.433 130 L N 0.266 121.420 121.223 -0.114 0.000 2.056 130 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 130 L C 2.637 179.441 176.870 -0.110 0.000 1.078 130 L CA 1.920 56.704 54.840 -0.094 0.000 0.749 130 L CB -0.692 41.335 42.059 -0.053 0.000 0.901 130 L HN 0.129 nan 8.230 nan 0.000 0.433 131 A N -1.081 121.676 122.820 -0.106 0.000 1.902 131 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 131 A C 2.263 179.758 177.584 -0.147 0.000 1.181 131 A CA 2.019 53.998 52.037 -0.097 0.000 0.623 131 A CB -1.113 17.846 19.000 -0.069 0.000 0.818 131 A HN 0.305 nan 8.150 nan 0.000 0.443 132 V N 0.040 119.810 119.914 -0.241 0.000 2.343 132 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 132 V C 2.629 178.536 176.094 -0.312 0.000 1.051 132 V CA 2.210 64.287 62.300 -0.371 0.000 1.036 132 V CB -0.814 30.536 31.823 -0.789 0.000 0.654 132 V HN 0.524 nan 8.190 nan 0.000 0.451 133 R N -0.735 119.607 120.500 -0.264 0.000 2.096 133 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 133 R C 2.324 178.555 176.300 -0.115 0.000 1.127 133 R CA 1.560 57.556 56.100 -0.173 0.000 0.968 133 R CB -0.356 29.869 30.300 -0.125 0.000 0.861 133 R HN 0.457 nan 8.270 nan 0.000 0.440 134 M N 0.425 119.963 119.600 -0.103 0.000 2.117 134 M HA -0.161 4.319 4.480 -0.000 0.000 0.262 134 M C 2.132 178.392 176.300 -0.068 0.000 1.065 134 M CA 1.633 56.890 55.300 -0.071 0.000 1.114 134 M CB -0.213 32.352 32.600 -0.059 0.000 1.361 134 M HN 0.131 nan 8.290 nan 0.000 0.408 135 L N -0.901 120.271 121.223 -0.085 0.000 2.275 135 L HA -0.062 4.278 4.340 -0.000 0.000 0.215 135 L C 2.420 179.251 176.870 -0.065 0.000 1.119 135 L CA 0.872 55.669 54.840 -0.070 0.000 0.790 135 L CB -0.907 41.106 42.059 -0.077 0.000 0.919 135 L HN 0.399 nan 8.230 nan 0.000 0.443 136 G N -0.857 107.892 108.800 -0.084 0.000 2.683 136 G HA2 0.019 3.979 3.960 -0.000 0.000 0.213 136 G HA3 0.019 3.979 3.960 -0.000 0.000 0.213 136 G C 1.764 176.639 174.900 -0.041 0.000 1.142 136 G CA 0.554 45.616 45.100 -0.065 0.000 0.793 136 G HN 0.376 nan 8.290 nan 0.000 0.534 137 A N 0.922 123.716 122.820 -0.042 0.000 1.917 137 A HA 0.249 4.569 4.320 -0.000 0.000 0.219 137 A C 2.250 179.823 177.584 -0.019 0.000 1.182 137 A CA 2.211 54.230 52.037 -0.029 0.000 0.633 137 A CB -0.294 18.688 19.000 -0.029 0.000 0.819 137 A HN 0.936 nan 8.150 nan 0.000 0.448 138 A N -1.479 121.330 122.820 -0.019 0.000 2.606 138 A HA 0.377 4.697 4.320 -0.000 0.000 0.290 138 A C 0.177 177.755 177.584 -0.010 0.000 1.174 138 A CA -0.115 51.915 52.037 -0.012 0.000 0.958 138 A CB -0.137 18.856 19.000 -0.012 0.000 1.194 138 A HN 0.307 nan 8.150 nan 0.000 0.526 139 N N 0.684 119.378 118.700 -0.011 0.000 2.696 139 N HA 0.323 5.063 4.740 -0.000 0.000 0.246 139 N C -2.495 173.015 175.510 0.001 0.000 1.057 139 N CA -2.016 51.031 53.050 -0.005 0.000 0.867 139 N CB 1.660 40.142 38.487 -0.009 0.000 1.141 139 N HN -0.118 nan 8.380 nan 0.000 0.517 140 P HA -0.136 nan 4.420 nan 0.000 0.216 140 P C 1.048 178.360 177.300 0.020 0.000 1.150 140 P CA 1.356 64.462 63.100 0.011 0.000 0.837 140 P CB 0.515 32.221 31.700 0.010 0.000 0.786 141 Q N -1.084 118.729 119.800 0.020 0.000 2.050 141 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 141 Q C 2.093 178.119 176.000 0.044 0.000 0.980 141 Q CA 1.106 56.927 55.803 0.030 0.000 0.840 141 Q CB -0.886 27.868 28.738 0.026 0.000 0.898 141 Q HN 0.170 nan 8.270 nan 0.000 0.424 142 L N 0.911 122.156 121.223 0.036 0.000 2.093 142 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 142 L C 2.259 179.156 176.870 0.045 0.000 1.085 142 L CA 1.700 56.568 54.840 0.047 0.000 0.755 142 L CB -0.402 41.663 42.059 0.011 0.000 0.904 142 L HN 0.025 nan 8.230 nan 0.000 0.435 143 R N -0.739 119.775 120.500 0.023 0.000 2.081 143 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 143 R C 2.209 178.544 176.300 0.057 0.000 1.131 143 R CA 1.322 57.436 56.100 0.022 0.000 0.960 143 R CB -0.361 29.946 30.300 0.011 0.000 0.856 143 R HN 0.529 nan 8.270 nan 0.000 0.436 144 A N 0.553 123.408 122.820 0.059 0.000 1.933 144 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 144 A C 2.104 179.753 177.584 0.107 0.000 1.175 144 A CA 1.432 53.511 52.037 0.070 0.000 0.628 144 A CB -0.483 18.549 19.000 0.053 0.000 0.814 144 A HN 0.328 nan 8.150 nan 0.000 0.444 145 R N -0.307 120.274 120.500 0.136 0.000 2.096 145 R HA -0.048 4.292 4.340 -0.000 0.000 0.235 145 R C 1.837 178.346 176.300 0.348 0.000 1.127 145 R CA 1.546 57.771 56.100 0.208 0.000 0.968 145 R CB -0.370 30.076 30.300 0.242 0.000 0.861 145 R HN 0.574 nan 8.270 nan 0.000 0.440 146 I N -0.075 120.679 120.570 0.306 0.000 2.252 146 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 146 I C 2.142 178.443 176.117 0.307 0.000 1.102 146 I CA 0.920 62.413 61.300 0.321 0.000 1.385 146 I CB -0.181 37.859 38.000 0.067 0.000 1.064 146 I HN 0.022 nan 8.210 nan 0.000 0.414 147 V N 1.176 121.201 119.914 0.186 0.000 2.332 147 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 147 V C 2.736 178.914 176.094 0.141 0.000 1.055 147 V CA 2.088 64.472 62.300 0.139 0.000 1.038 147 V CB -1.051 30.824 31.823 0.086 0.000 0.651 147 V HN 0.510 nan 8.190 nan 0.000 0.450 148 A N -0.400 122.510 122.820 0.149 0.000 1.902 148 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 148 A C 2.115 179.775 177.584 0.126 0.000 1.181 148 A CA 1.986 54.089 52.037 0.110 0.000 0.623 148 A CB -0.746 18.309 19.000 0.092 0.000 0.818 148 A HN 0.552 nan 8.150 nan 0.000 0.443 149 F N 0.901 120.890 119.950 0.066 0.000 2.120 149 F HA -0.268 4.259 4.527 -0.000 0.000 0.300 149 F C 2.421 178.259 175.800 0.064 0.000 1.095 149 F CA 2.399 60.435 58.000 0.060 0.000 1.249 149 F CB -0.420 38.700 39.000 0.200 0.000 0.995 149 F HN 0.334 nan 8.300 nan 0.000 0.480 150 Q N -0.359 119.501 119.800 0.100 0.000 2.084 150 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 150 Q C 1.907 177.847 176.000 -0.099 0.000 0.978 150 Q CA 1.778 57.562 55.803 -0.031 0.000 0.844 150 Q CB -0.448 28.352 28.738 0.105 0.000 0.898 150 Q HN 0.475 nan 8.270 nan 0.000 0.426 151 D N 0.441 120.814 120.400 -0.044 0.000 2.123 151 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 151 D C 1.757 178.001 176.300 -0.094 0.000 0.992 151 D CA 1.194 55.164 54.000 -0.049 0.000 0.833 151 D CB 0.152 40.943 40.800 -0.016 0.000 0.954 151 D HN 0.087 nan 8.370 nan 0.000 0.455 152 R N -0.263 120.156 120.500 -0.135 0.000 2.092 152 R HA -0.020 4.320 4.340 -0.000 0.000 0.231 152 R C 2.564 178.733 176.300 -0.219 0.000 1.119 152 R CA 0.487 56.491 56.100 -0.160 0.000 0.970 152 R CB -0.384 29.822 30.300 -0.156 0.000 0.864 152 R HN 0.296 nan 8.270 nan 0.000 0.440 153 L N 0.465 121.478 121.223 -0.350 0.000 2.043 153 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 153 L C 2.620 179.392 176.870 -0.163 0.000 1.075 153 L CA 1.474 56.126 54.840 -0.314 0.000 0.752 153 L CB -0.563 41.267 42.059 -0.382 0.000 0.891 153 L HN 0.278 nan 8.230 nan 0.000 0.432 154 A N -0.500 122.243 122.820 -0.127 0.000 1.933 154 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 154 A C 1.869 179.414 177.584 -0.066 0.000 1.175 154 A CA 1.931 53.922 52.037 -0.077 0.000 0.628 154 A CB -0.478 18.488 19.000 -0.056 0.000 0.814 154 A HN 0.402 nan 8.150 nan 0.000 0.444 155 D N -0.201 120.155 120.400 -0.074 0.000 2.144 155 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 155 D C 2.059 178.326 176.300 -0.056 0.000 0.984 155 D CA 1.382 55.347 54.000 -0.058 0.000 0.834 155 D CB -0.379 40.386 40.800 -0.058 0.000 0.955 155 D HN 0.237 nan 8.370 nan 0.000 0.465 156 V N 0.854 120.725 119.914 -0.072 0.000 2.343 156 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 156 V C 2.691 178.758 176.094 -0.046 0.000 1.051 156 V CA 0.997 63.261 62.300 -0.060 0.000 1.036 156 V CB -0.444 31.335 31.823 -0.073 0.000 0.654 156 V HN 0.058 nan 8.190 nan 0.000 0.451 157 V N 0.410 120.295 119.914 -0.048 0.000 2.343 157 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 157 V C 2.715 178.793 176.094 -0.028 0.000 1.051 157 V CA 2.002 64.282 62.300 -0.035 0.000 1.036 157 V CB -1.188 30.615 31.823 -0.033 0.000 0.654 157 V HN 0.568 nan 8.190 nan 0.000 0.451 158 A N -0.046 122.756 122.820 -0.030 0.000 1.933 158 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 158 A C 2.413 179.985 177.584 -0.021 0.000 1.175 158 A CA 2.084 54.107 52.037 -0.023 0.000 0.628 158 A CB -0.677 18.309 19.000 -0.024 0.000 0.814 158 A HN 0.577 nan 8.150 nan 0.000 0.444 159 A N -0.246 122.560 122.820 -0.024 0.000 1.898 159 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 159 A C 2.062 179.635 177.584 -0.018 0.000 1.181 159 A CA 1.693 53.718 52.037 -0.020 0.000 0.620 159 A CB -0.319 18.668 19.000 -0.023 0.000 0.819 159 A HN 0.337 nan 8.150 nan 0.000 0.442 160 K N 0.233 120.622 120.400 -0.019 0.000 2.063 160 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 160 K C 1.617 178.209 176.600 -0.013 0.000 1.048 160 K CA 1.740 58.017 56.287 -0.016 0.000 0.928 160 K CB -0.740 31.750 32.500 -0.016 0.000 0.713 160 K HN 0.637 nan 8.250 nan 0.000 0.442 161 D N 0.624 121.016 120.400 -0.014 0.000 2.144 161 D HA -0.112 4.528 4.640 -0.000 0.000 0.199 161 D C 1.694 177.988 176.300 -0.010 0.000 0.984 161 D CA 1.413 55.407 54.000 -0.012 0.000 0.834 161 D CB 0.052 40.845 40.800 -0.012 0.000 0.955 161 D HN 0.156 nan 8.370 nan 0.000 0.465 162 A N 0.209 123.022 122.820 -0.011 0.000 1.877 162 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 162 A C 2.187 179.766 177.584 -0.009 0.000 1.186 162 A CA 2.008 54.039 52.037 -0.010 0.000 0.620 162 A CB -0.916 18.078 19.000 -0.011 0.000 0.822 162 A HN 0.313 nan 8.150 nan 0.000 0.443 163 E N -0.222 119.972 120.200 -0.009 0.000 2.085 163 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 163 E C 1.769 178.365 176.600 -0.007 0.000 0.994 163 E CA 1.425 57.820 56.400 -0.008 0.000 0.801 163 E CB -0.451 29.244 29.700 -0.009 0.000 0.743 163 E HN 0.414 nan 8.360 nan 0.000 0.453 164 L N 0.537 121.756 121.223 -0.007 0.000 2.012 164 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 164 L C 2.111 178.978 176.870 -0.006 0.000 1.073 164 L CA 1.835 56.671 54.840 -0.006 0.000 0.748 164 L CB -0.685 41.370 42.059 -0.007 0.000 0.891 164 L HN 0.146 nan 8.230 nan 0.000 0.431 165 Q N -0.228 119.568 119.800 -0.006 0.000 2.112 165 Q HA -0.286 4.054 4.340 -0.000 0.000 0.206 165 Q C 2.394 178.391 176.000 -0.005 0.000 0.987 165 Q CA 2.086 57.886 55.803 -0.005 0.000 0.858 165 Q CB -0.634 28.101 28.738 -0.006 0.000 0.905 165 Q HN 0.594 nan 8.270 nan 0.000 0.420 166 R N 0.476 120.973 120.500 -0.005 0.000 2.073 166 R HA -0.083 4.257 4.340 -0.000 0.000 0.234 166 R C 2.440 178.737 176.300 -0.004 0.000 1.134 166 R CA 0.980 57.077 56.100 -0.005 0.000 0.952 166 R CB -0.219 30.078 30.300 -0.005 0.000 0.850 166 R HN 0.228 nan 8.270 nan 0.000 0.433 167 L N 0.431 121.651 121.223 -0.004 0.000 2.083 167 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 167 L C 2.224 179.092 176.870 -0.004 0.000 1.083 167 L CA 1.133 55.971 54.840 -0.004 0.000 0.752 167 L CB -0.468 41.589 42.059 -0.004 0.000 0.899 167 L HN 0.278 nan 8.230 nan 0.000 0.433 168 A N 0.045 122.862 122.820 -0.004 0.000 2.268 168 A HA 0.374 4.694 4.320 -0.000 0.000 0.221 168 A C 0.905 178.487 177.584 -0.003 0.000 1.287 168 A CA 0.647 52.681 52.037 -0.003 0.000 0.902 168 A CB -0.952 18.046 19.000 -0.004 0.000 0.877 168 A HN 0.375 nan 8.150 nan 0.000 0.487 169 G N 0.000 108.798 108.800 -0.003 0.000 5.446 169 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 169 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 169 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 169 G HN 0.000 nan 8.290 nan 0.000 0.925