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 2py4_1_A DATA FIRST_RESID 2 DATA SEQUENCE STTLAIVRLD PGLPLPSRAH DGDAGVDLYS AEDVELAPGR RALVRTGVAV DATA SEQUENCE AVPFGMVGLV HPRSGLATRV GLSIVNSPGT IDAGYRGEIK VALINLDPAA DATA SEQUENCE PIVVHRGDRI AQLLVQRVEL VELVEVSSFD EAGLASTSRG DGGHGSSGGH DATA SEQUENCE ASL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.606 174.600 0.010 0.000 1.055 2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 2 S CB 0.000 63.205 63.200 0.008 0.000 0.593 3 T N 3.103 117.662 114.554 0.009 0.000 2.729 3 T HA 0.575 4.924 4.350 -0.002 0.000 0.296 3 T C 0.417 175.124 174.700 0.012 0.000 0.928 3 T CA 0.064 62.171 62.100 0.011 0.000 1.045 3 T CB 0.307 69.180 68.868 0.009 0.000 0.902 3 T HN 0.897 nan 8.240 nan 0.000 0.500 4 T N 1.750 116.313 114.554 0.015 0.000 2.909 4 T HA 0.631 4.980 4.350 -0.002 0.000 0.289 4 T C -0.397 174.314 174.700 0.017 0.000 1.005 4 T CA -0.974 61.135 62.100 0.015 0.000 1.084 4 T CB 1.007 69.884 68.868 0.015 0.000 0.975 4 T HN 0.321 nan 8.240 nan 0.000 0.509 5 L N 2.481 123.714 121.223 0.017 0.000 2.406 5 L HA 0.701 5.040 4.340 -0.002 0.000 0.270 5 L C 0.001 176.882 176.870 0.019 0.000 0.982 5 L CA -0.624 54.228 54.840 0.020 0.000 0.843 5 L CB 0.934 43.004 42.059 0.018 0.000 1.225 5 L HN 1.041 nan 8.230 nan 0.000 0.412 6 A N 5.720 128.552 122.820 0.020 0.000 2.477 6 A HA 0.535 4.854 4.320 -0.002 0.000 0.246 6 A C -0.414 177.180 177.584 0.017 0.000 1.078 6 A CA 0.038 52.084 52.037 0.016 0.000 0.770 6 A CB 0.097 19.104 19.000 0.013 0.000 1.011 6 A HN 0.835 nan 8.150 nan 0.000 0.494 7 I N 2.451 123.029 120.570 0.014 0.000 2.656 7 I HA 0.523 4.692 4.170 -0.002 0.000 0.292 7 I C -1.297 174.826 176.117 0.009 0.000 1.144 7 I CA -0.742 60.567 61.300 0.016 0.000 1.038 7 I CB 2.191 40.206 38.000 0.024 0.000 1.244 7 I HN 0.359 nan 8.210 nan 0.000 0.420 8 V N 7.327 127.245 119.914 0.006 0.000 2.370 8 V HA 0.463 4.582 4.120 -0.002 0.000 0.283 8 V C 0.221 176.318 176.094 0.006 0.000 1.023 8 V CA -0.638 61.661 62.300 -0.000 0.000 0.857 8 V CB 1.441 33.258 31.823 -0.011 0.000 0.985 8 V HN 0.626 nan 8.190 nan 0.000 0.443 9 R N 4.579 125.081 120.500 0.004 0.000 2.612 9 R HA 0.295 4.634 4.340 -0.002 0.000 0.273 9 R C 1.006 177.306 176.300 0.000 0.000 1.376 9 R CA -0.235 55.867 56.100 0.005 0.000 1.171 9 R CB 0.244 30.542 30.300 -0.003 0.000 1.151 9 R HN 0.700 nan 8.270 nan 0.000 0.560 10 L N 0.337 121.563 121.223 0.004 0.000 2.081 10 L HA -0.174 4.165 4.340 -0.002 0.000 0.212 10 L C 1.002 177.873 176.870 0.001 0.000 1.080 10 L CA 1.318 56.159 54.840 0.001 0.000 0.754 10 L CB -0.144 41.917 42.059 0.005 0.000 0.893 10 L HN 0.449 nan 8.230 nan 0.000 0.433 11 D N -0.424 119.978 120.400 0.003 0.000 2.477 11 D HA 0.175 4.814 4.640 -0.002 0.000 0.239 11 D C -1.914 174.375 176.300 -0.018 0.000 1.102 11 D CA -2.070 51.928 54.000 -0.004 0.000 0.901 11 D CB 1.436 42.238 40.800 0.004 0.000 1.026 11 D HN -0.082 nan 8.370 nan 0.000 0.515 12 P HA 0.093 nan 4.420 nan 0.000 0.237 12 P C 1.251 178.523 177.300 -0.047 0.000 1.178 12 P CA 0.277 63.359 63.100 -0.030 0.000 0.766 12 P CB 0.331 32.018 31.700 -0.023 0.000 0.876 13 G N -0.714 108.057 108.800 -0.049 0.000 2.650 13 G HA2 0.026 3.984 3.960 -0.002 0.000 0.214 13 G HA3 0.026 3.984 3.960 -0.002 0.000 0.214 13 G C 0.404 175.237 174.900 -0.112 0.000 1.136 13 G CA 0.064 45.126 45.100 -0.064 0.000 0.789 13 G HN 0.231 nan 8.290 nan 0.000 0.536 14 L N 0.904 122.044 121.223 -0.138 0.000 2.322 14 L HA 0.391 4.730 4.340 -0.002 0.000 0.279 14 L C -2.177 174.505 176.870 -0.314 0.000 1.036 14 L CA -2.279 52.392 54.840 -0.281 0.000 0.807 14 L CB 1.673 43.593 42.059 -0.231 0.000 1.226 14 L HN -0.164 nan 8.230 nan 0.000 0.433 15 P HA 0.100 nan 4.420 nan 0.000 0.270 15 P C -0.466 176.763 177.300 -0.119 0.000 1.223 15 P CA -0.373 62.544 63.100 -0.305 0.000 0.785 15 P CB 0.476 31.978 31.700 -0.330 0.000 0.923 16 L N 3.036 124.259 121.223 -0.000 0.000 2.485 16 L HA 0.122 4.461 4.340 -0.002 0.000 0.275 16 L C -1.786 175.197 176.870 0.187 0.000 1.207 16 L CA -1.487 53.398 54.840 0.075 0.000 0.855 16 L CB -0.413 41.674 42.059 0.046 0.000 1.114 16 L HN 0.270 nan 8.230 nan 0.000 0.485 17 P HA 0.017 nan 4.420 nan 0.000 0.265 17 P C -0.989 176.368 177.300 0.096 0.000 1.187 17 P CA 0.087 63.288 63.100 0.169 0.000 0.766 17 P CB 0.735 32.484 31.700 0.081 0.000 0.820 18 S N 1.747 117.483 115.700 0.060 0.000 2.588 18 S HA 0.567 5.036 4.470 -0.002 0.000 0.275 18 S C -0.666 173.930 174.600 -0.006 0.000 1.130 18 S CA -1.194 57.023 58.200 0.030 0.000 0.855 18 S CB 1.626 64.852 63.200 0.043 0.000 1.116 18 S HN 0.206 nan 8.310 nan 0.000 0.472 19 R N 0.422 120.918 120.500 -0.007 0.000 2.438 19 R HA 0.512 4.850 4.340 -0.002 0.000 0.287 19 R C 1.404 177.683 176.300 -0.035 0.000 1.077 19 R CA 0.212 56.305 56.100 -0.011 0.000 1.034 19 R CB 0.656 30.959 30.300 0.004 0.000 0.993 19 R HN 0.865 nan 8.270 nan 0.000 0.459 20 A N 3.518 126.316 122.820 -0.038 0.000 1.930 20 A HA -0.072 4.247 4.320 -0.002 0.000 0.217 20 A C 0.434 177.810 177.584 -0.346 0.000 1.175 20 A CA 1.179 53.132 52.037 -0.139 0.000 0.627 20 A CB -0.041 18.932 19.000 -0.046 0.000 0.815 20 A HN 0.637 nan 8.150 nan 0.000 0.443 21 H N -2.494 116.576 119.070 -0.001 0.000 2.980 21 H HA 0.412 4.967 4.556 -0.002 0.000 0.367 21 H C -0.608 174.720 175.328 0.000 0.000 1.206 21 H CA -0.301 55.747 56.048 0.001 0.000 1.126 21 H CB 0.806 30.569 29.762 0.000 0.000 1.838 21 H HN 0.331 nan 8.280 nan 0.000 0.552 22 D N -0.433 120.048 120.400 0.134 0.000 2.525 22 D HA 0.302 4.941 4.640 -0.002 0.000 0.235 22 D C 1.367 177.707 176.300 0.067 0.000 1.137 22 D CA 0.884 54.927 54.000 0.072 0.000 0.868 22 D CB -0.063 40.772 40.800 0.058 0.000 1.180 22 D HN 0.797 nan 8.370 nan 0.000 0.465 23 G N 1.455 110.279 108.800 0.041 0.000 2.234 23 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.260 23 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.260 23 G C 0.331 175.248 174.900 0.028 0.000 0.987 23 G CA 0.379 45.496 45.100 0.028 0.000 0.625 23 G HN 0.834 nan 8.290 nan 0.000 0.532 24 D N 0.328 120.755 120.400 0.045 0.000 2.449 24 D HA 0.481 5.119 4.640 -0.002 0.000 0.236 24 D C 1.531 177.839 176.300 0.014 0.000 1.149 24 D CA 0.707 54.730 54.000 0.039 0.000 0.878 24 D CB 0.963 41.797 40.800 0.057 0.000 1.198 24 D HN 0.459 nan 8.370 nan 0.000 0.446 25 A N 2.274 125.097 122.820 0.005 0.000 2.014 25 A HA 0.226 4.544 4.320 -0.002 0.000 0.218 25 A C 1.119 178.679 177.584 -0.041 0.000 1.163 25 A CA 1.355 53.383 52.037 -0.015 0.000 0.652 25 A CB -0.136 18.858 19.000 -0.011 0.000 0.808 25 A HN 0.506 nan 8.150 nan 0.000 0.449 26 G N -1.191 107.585 108.800 -0.041 0.000 2.498 26 G HA2 0.529 4.487 3.960 -0.002 0.000 0.312 26 G HA3 0.529 4.487 3.960 -0.002 0.000 0.312 26 G C -0.663 174.211 174.900 -0.043 0.000 1.230 26 G CA 0.100 45.160 45.100 -0.067 0.000 0.968 26 G HN 0.816 nan 8.290 nan 0.000 0.481 27 V N -0.938 118.947 119.914 -0.048 0.000 2.472 27 V HA 0.532 4.651 4.120 -0.002 0.000 0.290 27 V C -0.838 175.216 176.094 -0.066 0.000 1.037 27 V CA -1.265 61.011 62.300 -0.039 0.000 0.908 27 V CB 1.644 33.458 31.823 -0.015 0.000 0.985 27 V HN 0.477 nan 8.190 nan 0.000 0.454 28 D N 4.112 124.452 120.400 -0.100 0.000 2.304 28 D HA 0.498 5.137 4.640 -0.002 0.000 0.250 28 D C -0.110 176.036 176.300 -0.257 0.000 1.107 28 D CA 0.206 54.097 54.000 -0.182 0.000 0.885 28 D CB 1.631 42.281 40.800 -0.250 0.000 1.192 28 D HN 0.583 nan 8.370 nan 0.000 0.436 29 L N 2.270 123.367 121.223 -0.210 0.000 2.325 29 L HA 0.323 4.662 4.340 -0.002 0.000 0.279 29 L C -0.218 176.501 176.870 -0.252 0.000 1.054 29 L CA -0.826 53.926 54.840 -0.147 0.000 0.804 29 L CB 0.542 42.575 42.059 -0.042 0.000 1.200 29 L HN 0.287 nan 8.230 nan 0.000 0.436 30 Y N 0.427 120.737 120.300 0.016 0.000 2.376 30 Y HA 0.226 4.774 4.550 -0.002 0.000 0.325 30 Y C 0.693 176.606 175.900 0.021 0.000 1.199 30 Y CA -0.121 57.991 58.100 0.019 0.000 1.206 30 Y CB 1.770 40.240 38.460 0.017 0.000 1.229 30 Y HN 0.458 nan 8.280 nan 0.000 0.480 31 S N 0.933 116.743 115.700 0.183 0.000 2.523 31 S HA 0.429 4.898 4.470 -0.002 0.000 0.275 31 S C 0.794 175.467 174.600 0.122 0.000 1.281 31 S CA -0.207 58.064 58.200 0.119 0.000 1.050 31 S CB 0.572 63.823 63.200 0.086 0.000 0.937 31 S HN 0.831 nan 8.310 nan 0.000 0.492 32 A N 4.400 127.272 122.820 0.088 0.000 2.167 32 A HA 0.227 4.546 4.320 -0.002 0.000 0.214 32 A C 0.577 178.192 177.584 0.052 0.000 1.151 32 A CA 0.496 52.570 52.037 0.063 0.000 0.735 32 A CB -0.074 18.955 19.000 0.049 0.000 0.802 32 A HN 0.852 nan 8.150 nan 0.000 0.467 33 E N 0.306 120.538 120.200 0.053 0.000 2.277 33 E HA 0.346 4.695 4.350 -0.002 0.000 0.266 33 E C -1.592 175.031 176.600 0.037 0.000 0.901 33 E CA -1.038 55.385 56.400 0.039 0.000 0.782 33 E CB 1.201 30.918 29.700 0.028 0.000 1.228 33 E HN 0.175 nan 8.360 nan 0.000 0.424 34 D N 1.477 121.895 120.400 0.030 0.000 2.308 34 D HA 0.311 4.949 4.640 -0.002 0.000 0.251 34 D C -0.893 175.391 176.300 -0.026 0.000 1.127 34 D CA -0.041 53.958 54.000 -0.001 0.000 0.876 34 D CB 1.894 42.706 40.800 0.020 0.000 1.176 34 D HN 0.067 nan 8.370 nan 0.000 0.446 35 V N 1.538 121.416 119.914 -0.060 0.000 3.012 35 V HA 0.360 4.479 4.120 -0.002 0.000 0.307 35 V C -1.607 174.444 176.094 -0.071 0.000 1.166 35 V CA -0.695 61.577 62.300 -0.046 0.000 0.974 35 V CB 2.447 34.256 31.823 -0.024 0.000 1.040 35 V HN 0.576 nan 8.190 nan 0.000 0.428 36 E N 5.189 125.357 120.200 -0.053 0.000 2.218 36 E HA 0.569 4.917 4.350 -0.002 0.000 0.263 36 E C -1.812 174.768 176.600 -0.033 0.000 0.879 36 E CA -0.680 55.687 56.400 -0.054 0.000 0.762 36 E CB 1.780 31.450 29.700 -0.050 0.000 1.166 36 E HN 0.746 nan 8.360 nan 0.000 0.415 37 L N 3.903 125.108 121.223 -0.030 0.000 2.280 37 L HA 0.567 4.906 4.340 -0.002 0.000 0.287 37 L C 0.384 177.244 176.870 -0.016 0.000 1.023 37 L CA -0.783 54.045 54.840 -0.020 0.000 0.819 37 L CB 1.450 43.499 42.059 -0.017 0.000 1.212 37 L HN 0.640 nan 8.230 nan 0.000 0.420 38 A N 5.612 128.425 122.820 -0.012 0.000 2.406 38 A HA 0.416 4.735 4.320 -0.002 0.000 0.243 38 A C -2.280 175.299 177.584 -0.008 0.000 1.082 38 A CA -1.037 50.995 52.037 -0.010 0.000 0.786 38 A CB -0.439 18.557 19.000 -0.007 0.000 1.029 38 A HN 0.465 nan 8.150 nan 0.000 0.495 39 P HA 0.165 nan 4.420 nan 0.000 0.260 39 P C 0.993 178.289 177.300 -0.006 0.000 1.172 39 P CA 2.199 65.295 63.100 -0.006 0.000 0.760 39 P CB 0.335 32.032 31.700 -0.005 0.000 0.773 40 G N 2.197 110.993 108.800 -0.007 0.000 2.199 40 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.254 40 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.254 40 G C 0.298 175.195 174.900 -0.007 0.000 0.982 40 G CA -0.390 44.706 45.100 -0.006 0.000 0.632 40 G HN 0.489 nan 8.290 nan 0.000 0.529 41 R N 0.745 121.240 120.500 -0.007 0.000 2.500 41 R HA 0.631 4.969 4.340 -0.002 0.000 0.275 41 R C 0.975 177.271 176.300 -0.007 0.000 1.051 41 R CA -0.179 55.917 56.100 -0.007 0.000 1.088 41 R CB 0.748 31.044 30.300 -0.007 0.000 1.063 41 R HN 0.785 nan 8.270 nan 0.000 0.511 42 R N -0.332 120.164 120.500 -0.006 0.000 2.919 42 R HA 0.884 5.222 4.340 -0.002 0.000 0.260 42 R C -1.111 175.186 176.300 -0.004 0.000 1.067 42 R CA -1.031 55.065 56.100 -0.006 0.000 1.003 42 R CB 1.769 32.065 30.300 -0.005 0.000 1.192 42 R HN 0.548 nan 8.270 nan 0.000 0.488 43 A N 0.916 123.734 122.820 -0.003 0.000 2.594 43 A HA 0.548 4.867 4.320 -0.002 0.000 0.291 43 A C -1.884 175.702 177.584 0.003 0.000 1.105 43 A CA -0.845 51.192 52.037 -0.000 0.000 0.694 43 A CB 1.998 20.997 19.000 -0.002 0.000 1.291 43 A HN 0.562 nan 8.150 nan 0.000 0.410 44 L N 1.751 122.978 121.223 0.007 0.000 2.276 44 L HA 0.648 4.987 4.340 -0.002 0.000 0.286 44 L C -1.067 175.813 176.870 0.017 0.000 1.024 44 L CA -0.230 54.617 54.840 0.011 0.000 0.826 44 L CB 1.082 43.148 42.059 0.013 0.000 1.211 44 L HN 0.422 nan 8.230 nan 0.000 0.422 45 V N 5.781 125.706 119.914 0.019 0.000 2.435 45 V HA 0.517 4.635 4.120 -0.002 0.000 0.290 45 V C 0.428 176.543 176.094 0.035 0.000 1.030 45 V CA -0.777 61.537 62.300 0.024 0.000 0.881 45 V CB 1.549 33.384 31.823 0.021 0.000 0.983 45 V HN 0.648 nan 8.190 nan 0.000 0.445 46 R N 1.993 122.517 120.500 0.040 0.000 2.490 46 R HA 0.302 4.641 4.340 -0.002 0.000 0.280 46 R C 1.092 177.428 176.300 0.059 0.000 1.077 46 R CA 0.330 56.460 56.100 0.050 0.000 1.065 46 R CB 0.835 31.162 30.300 0.045 0.000 1.003 46 R HN 0.913 nan 8.270 nan 0.000 0.470 47 T N -1.693 112.902 114.554 0.069 0.000 3.022 47 T HA 0.153 4.502 4.350 -0.002 0.000 0.250 47 T C 1.321 176.076 174.700 0.091 0.000 1.060 47 T CA 0.291 62.443 62.100 0.086 0.000 1.013 47 T CB 0.501 69.418 68.868 0.083 0.000 0.982 47 T HN 0.817 nan 8.240 nan 0.000 0.508 48 G N 1.135 109.976 108.800 0.067 0.000 2.148 48 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.254 48 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.254 48 G C 0.131 175.061 174.900 0.049 0.000 0.981 48 G CA 0.433 45.564 45.100 0.052 0.000 0.670 48 G HN 1.638 nan 8.290 nan 0.000 0.528 49 V N -3.367 116.583 119.914 0.060 0.000 2.962 49 V HA 1.016 5.135 4.120 -0.002 0.000 0.313 49 V C -0.024 176.100 176.094 0.050 0.000 1.099 49 V CA -0.470 61.861 62.300 0.053 0.000 0.971 49 V CB 1.975 33.837 31.823 0.065 0.000 1.028 49 V HN 1.854 nan 8.190 nan 0.000 0.430 50 A N 2.756 125.592 122.820 0.027 0.000 2.401 50 A HA 1.014 5.333 4.320 -0.002 0.000 0.310 50 A C -0.426 177.169 177.584 0.020 0.000 1.075 50 A CA -0.177 51.866 52.037 0.009 0.000 0.746 50 A CB 1.901 20.867 19.000 -0.056 0.000 1.277 50 A HN 2.383 nan 8.150 nan 0.000 0.425 51 V N -2.144 117.793 119.914 0.039 0.000 3.102 51 V HA 0.956 5.075 4.120 -0.002 0.000 0.312 51 V C -0.086 176.034 176.094 0.043 0.000 1.135 51 V CA -0.454 61.871 62.300 0.042 0.000 1.022 51 V CB 1.683 33.541 31.823 0.059 0.000 1.056 51 V HN 1.867 nan 8.190 nan 0.000 0.436 52 A N 1.936 124.780 122.820 0.039 0.000 2.644 52 A HA 0.716 5.035 4.320 -0.002 0.000 0.343 52 A C -0.254 177.364 177.584 0.057 0.000 1.324 52 A CA -0.513 51.552 52.037 0.047 0.000 0.846 52 A CB 0.174 19.194 19.000 0.032 0.000 1.128 52 A HN 1.181 nan 8.150 nan 0.000 0.484 53 V N 3.874 123.830 119.914 0.069 0.000 2.599 53 V HA 0.065 4.184 4.120 -0.002 0.000 0.300 53 V C -1.866 174.267 176.094 0.065 0.000 1.034 53 V CA -0.489 61.844 62.300 0.055 0.000 1.115 53 V CB 0.502 32.354 31.823 0.049 0.000 0.934 53 V HN 0.674 nan 8.190 nan 0.000 0.485 54 P HA 0.037 nan 4.420 nan 0.000 0.269 54 P C -0.323 177.043 177.300 0.110 0.000 1.209 54 P CA -0.289 62.864 63.100 0.088 0.000 0.776 54 P CB 0.307 32.046 31.700 0.066 0.000 0.876 55 F N 2.157 122.117 119.950 0.016 0.000 2.607 55 F HA 0.272 4.799 4.527 0.001 0.000 0.374 55 F C 1.577 177.386 175.800 0.013 0.000 1.104 55 F CA 2.043 60.053 58.000 0.016 0.000 1.296 55 F CB -0.184 38.825 39.000 0.014 0.000 1.085 55 F HN 0.661 nan 8.300 nan 0.000 0.584 56 G N 4.641 113.034 108.800 -0.678 0.000 2.175 56 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.244 56 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.244 56 G C -0.083 174.697 174.900 -0.199 0.000 0.982 56 G CA 0.257 45.116 45.100 -0.401 0.000 0.641 56 G HN 0.653 nan 8.290 nan 0.000 0.527 57 M N -0.907 118.600 119.600 -0.154 0.000 2.775 57 M HA 0.801 5.280 4.480 -0.002 0.000 0.296 57 M C -0.674 175.582 176.300 -0.074 0.000 1.248 57 M CA -1.087 54.164 55.300 -0.082 0.000 0.800 57 M CB 2.678 35.257 32.600 -0.035 0.000 1.765 57 M HN 0.312 nan 8.290 nan 0.000 0.472 58 V N -0.035 119.851 119.914 -0.046 0.000 2.971 58 V HA 0.870 4.989 4.120 -0.002 0.000 0.309 58 V C -0.914 175.166 176.094 -0.024 0.000 1.130 58 V CA -0.299 61.981 62.300 -0.034 0.000 0.964 58 V CB 2.268 34.069 31.823 -0.036 0.000 1.029 58 V HN 0.904 nan 8.190 nan 0.000 0.427 59 G N 4.820 113.612 108.800 -0.015 0.000 2.367 59 G HA2 0.682 4.641 3.960 -0.002 0.000 0.314 59 G HA3 0.682 4.641 3.960 -0.002 0.000 0.314 59 G C -1.392 173.490 174.900 -0.030 0.000 1.130 59 G CA -0.584 44.503 45.100 -0.022 0.000 0.864 59 G HN 0.784 nan 8.290 nan 0.000 0.486 60 L N 1.722 122.907 121.223 -0.063 0.000 2.409 60 L HA 0.387 4.726 4.340 -0.002 0.000 0.272 60 L C -0.516 176.304 176.870 -0.084 0.000 0.980 60 L CA -1.002 53.814 54.840 -0.039 0.000 0.826 60 L CB 2.571 44.619 42.059 -0.018 0.000 1.268 60 L HN 0.205 nan 8.230 nan 0.000 0.407 61 V N 2.599 122.541 119.914 0.047 0.000 2.350 61 V HA 0.366 4.485 4.120 -0.002 0.000 0.276 61 V C -0.249 175.978 176.094 0.222 0.000 1.028 61 V CA -0.350 61.982 62.300 0.053 0.000 0.860 61 V CB 0.819 32.660 31.823 0.031 0.000 0.990 61 V HN 0.642 nan 8.190 nan 0.000 0.453 62 H N 5.038 124.095 119.070 -0.022 0.000 2.569 62 H HA 0.423 4.978 4.556 -0.002 0.000 0.357 62 H C -2.474 172.840 175.328 -0.023 0.000 1.153 62 H CA -2.355 53.680 56.048 -0.021 0.000 1.193 62 H CB 2.598 32.348 29.762 -0.020 0.000 1.602 62 H HN 0.416 nan 8.280 nan 0.000 0.523 63 P HA 0.074 nan 4.420 nan 0.000 0.272 63 P C -0.443 176.881 177.300 0.040 0.000 1.230 63 P CA -0.209 62.913 63.100 0.037 0.000 0.788 63 P CB 0.860 32.563 31.700 0.005 0.000 0.949 64 R N 0.542 121.052 120.500 0.017 0.000 2.459 64 R HA 0.205 4.543 4.340 -0.002 0.000 0.281 64 R C 1.538 177.843 176.300 0.008 0.000 1.050 64 R CA -0.130 55.977 56.100 0.012 0.000 1.055 64 R CB 0.482 30.780 30.300 -0.004 0.000 1.045 64 R HN 0.546 nan 8.270 nan 0.000 0.495 65 S N 1.093 116.799 115.700 0.010 0.000 2.414 65 S HA -0.076 4.393 4.470 -0.002 0.000 0.227 65 S C 1.907 176.509 174.600 0.004 0.000 1.022 65 S CA 0.751 58.954 58.200 0.005 0.000 0.958 65 S CB -0.146 63.058 63.200 0.006 0.000 0.797 65 S HN 0.777 nan 8.310 nan 0.000 0.493 66 G N 2.246 111.049 108.800 0.006 0.000 2.433 66 G HA2 -0.035 3.923 3.960 -0.002 0.000 0.216 66 G HA3 -0.035 3.923 3.960 -0.002 0.000 0.216 66 G C 1.455 176.358 174.900 0.005 0.000 1.186 66 G CA 0.894 45.998 45.100 0.007 0.000 0.779 66 G HN 0.493 nan 8.290 nan 0.000 0.543 67 L N 0.809 122.034 121.223 0.004 0.000 2.131 67 L HA -0.063 4.276 4.340 -0.002 0.000 0.210 67 L C 3.404 180.274 176.870 -0.000 0.000 1.092 67 L CA 0.880 55.721 54.840 0.002 0.000 0.759 67 L CB -0.362 41.698 42.059 0.001 0.000 0.903 67 L HN 0.315 nan 8.230 nan 0.000 0.435 68 A N -0.558 122.261 122.820 -0.002 0.000 1.883 68 A HA -0.216 4.103 4.320 -0.002 0.000 0.217 68 A C 2.387 179.968 177.584 -0.004 0.000 1.186 68 A CA 2.516 54.551 52.037 -0.005 0.000 0.624 68 A CB -0.855 18.140 19.000 -0.007 0.000 0.822 68 A HN 0.356 nan 8.150 nan 0.000 0.444 69 T N -0.870 113.682 114.554 -0.002 0.000 2.809 69 T HA -0.057 4.292 4.350 -0.002 0.000 0.260 69 T C 2.316 177.016 174.700 0.000 0.000 1.039 69 T CA 1.315 63.414 62.100 -0.002 0.000 1.141 69 T CB -0.115 68.752 68.868 -0.001 0.000 0.869 69 T HN 0.427 nan 8.240 nan 0.000 0.437 70 R N 0.831 121.333 120.500 0.002 0.000 2.075 70 R HA 0.021 4.359 4.340 -0.002 0.000 0.232 70 R C 2.444 178.746 176.300 0.003 0.000 1.126 70 R CA 1.381 57.484 56.100 0.004 0.000 0.963 70 R CB -0.891 29.413 30.300 0.007 0.000 0.858 70 R HN 0.601 nan 8.270 nan 0.000 0.435 71 V N -4.678 115.237 119.914 0.002 0.000 3.398 71 V HA 0.613 4.731 4.120 -0.002 0.000 0.298 71 V C 1.081 177.174 176.094 -0.002 0.000 1.496 71 V CA 0.440 62.741 62.300 0.001 0.000 1.044 71 V CB 0.389 32.213 31.823 0.001 0.000 0.880 71 V HN 0.516 nan 8.190 nan 0.000 0.443 72 G N 1.141 109.939 108.800 -0.003 0.000 2.136 72 G HA2 -0.235 3.723 3.960 -0.002 0.000 0.242 72 G HA3 -0.235 3.723 3.960 -0.002 0.000 0.242 72 G C -0.274 174.622 174.900 -0.007 0.000 0.989 72 G CA 0.339 45.435 45.100 -0.006 0.000 0.682 72 G HN 0.834 nan 8.290 nan 0.000 0.522 73 L N 1.274 122.493 121.223 -0.006 0.000 2.410 73 L HA 0.763 5.102 4.340 -0.002 0.000 0.273 73 L C 0.507 177.372 176.870 -0.008 0.000 1.152 73 L CA 1.026 55.862 54.840 -0.007 0.000 0.855 73 L CB 1.423 43.479 42.059 -0.005 0.000 1.129 73 L HN 0.342 nan 8.230 nan 0.000 0.463 74 S N 4.187 119.881 115.700 -0.009 0.000 2.911 74 S HA 0.736 5.205 4.470 -0.002 0.000 0.319 74 S C -1.057 173.538 174.600 -0.009 0.000 1.154 74 S CA -0.697 57.496 58.200 -0.011 0.000 0.857 74 S CB 0.862 64.053 63.200 -0.015 0.000 1.279 74 S HN 0.486 nan 8.310 nan 0.000 0.593 75 I N 1.860 122.424 120.570 -0.011 0.000 2.512 75 I HA 0.323 4.492 4.170 -0.002 0.000 0.287 75 I C 0.715 176.824 176.117 -0.013 0.000 1.069 75 I CA -0.590 60.706 61.300 -0.008 0.000 1.056 75 I CB 2.183 40.183 38.000 -0.000 0.000 1.229 75 I HN 0.451 nan 8.210 nan 0.000 0.429 76 V N 4.230 124.137 119.914 -0.011 0.000 2.343 76 V HA -0.214 3.904 4.120 -0.002 0.000 0.247 76 V C 1.698 177.783 176.094 -0.016 0.000 1.051 76 V CA 1.928 64.220 62.300 -0.013 0.000 1.036 76 V CB -0.613 31.203 31.823 -0.011 0.000 0.654 76 V HN 0.939 nan 8.190 nan 0.000 0.451 77 N N -0.381 118.309 118.700 -0.016 0.000 2.295 77 N HA 0.036 4.775 4.740 -0.002 0.000 0.221 77 N C 0.446 175.945 175.510 -0.018 0.000 1.129 77 N CA 0.144 53.183 53.050 -0.018 0.000 0.836 77 N CB 0.206 38.680 38.487 -0.021 0.000 1.040 77 N HN 0.307 nan 8.380 nan 0.000 0.494 78 S N 2.362 118.049 115.700 -0.021 0.000 2.549 78 S HA 0.172 4.640 4.470 -0.002 0.000 0.286 78 S C -2.141 172.430 174.600 -0.049 0.000 1.314 78 S CA -0.836 57.347 58.200 -0.028 0.000 1.062 78 S CB 0.114 63.287 63.200 -0.046 0.000 0.865 78 S HN 0.291 nan 8.310 nan 0.000 0.498 79 P HA 0.269 nan 4.420 nan 0.000 0.287 79 P C 0.023 177.350 177.300 0.045 0.000 1.281 79 P CA -0.373 62.740 63.100 0.022 0.000 0.781 79 P CB 0.493 32.208 31.700 0.025 0.000 0.903 80 G N 2.560 111.392 108.800 0.052 0.000 2.380 80 G HA2 0.259 4.218 3.960 -0.002 0.000 0.242 80 G HA3 0.259 4.218 3.960 -0.002 0.000 0.242 80 G C -0.287 174.613 174.900 0.001 0.000 1.298 80 G CA -0.061 45.043 45.100 0.008 0.000 0.878 80 G HN 0.453 nan 8.290 nan 0.000 0.542 81 T N 3.863 118.396 114.554 -0.036 0.000 2.821 81 T HA 0.308 4.657 4.350 -0.002 0.000 0.307 81 T C 0.187 174.838 174.700 -0.082 0.000 1.034 81 T CA -0.393 61.683 62.100 -0.040 0.000 0.953 81 T CB 0.695 69.541 68.868 -0.036 0.000 0.968 81 T HN 0.260 nan 8.240 nan 0.000 0.462 82 I N 3.776 124.306 120.570 -0.066 0.000 2.297 82 I HA 0.266 4.435 4.170 -0.002 0.000 0.291 82 I C 0.509 176.610 176.117 -0.026 0.000 1.033 82 I CA -0.816 60.435 61.300 -0.081 0.000 1.253 82 I CB 0.528 38.519 38.000 -0.016 0.000 1.396 82 I HN 0.505 nan 8.210 nan 0.000 0.476 83 D N 4.706 125.090 120.400 -0.026 0.000 2.339 83 D HA 0.216 4.855 4.640 -0.002 0.000 0.245 83 D C 1.065 177.415 176.300 0.084 0.000 1.115 83 D CA -0.163 53.850 54.000 0.023 0.000 0.917 83 D CB 1.800 42.618 40.800 0.031 0.000 1.192 83 D HN 0.584 nan 8.370 nan 0.000 0.428 84 A N 1.770 124.627 122.820 0.061 0.000 2.024 84 A HA -0.090 4.229 4.320 -0.002 0.000 0.220 84 A C 1.901 179.569 177.584 0.140 0.000 1.164 84 A CA 1.839 53.932 52.037 0.093 0.000 0.643 84 A CB -0.543 18.502 19.000 0.074 0.000 0.806 84 A HN 0.635 nan 8.150 nan 0.000 0.451 85 G N -2.717 106.174 108.800 0.152 0.000 2.880 85 G HA2 0.162 4.121 3.960 -0.002 0.000 0.209 85 G HA3 0.162 4.121 3.960 -0.002 0.000 0.209 85 G C 0.351 175.349 174.900 0.163 0.000 1.157 85 G CA -0.013 45.175 45.100 0.147 0.000 0.779 85 G HN 0.437 nan 8.290 nan 0.000 0.539 86 Y N 1.659 121.980 120.300 0.035 0.000 2.465 86 Y HA 0.394 4.942 4.550 -0.002 0.000 0.331 86 Y C 0.957 176.871 175.900 0.024 0.000 1.102 86 Y CA -0.794 57.322 58.100 0.026 0.000 1.358 86 Y CB 0.824 39.297 38.460 0.021 0.000 1.213 86 Y HN -0.100 nan 8.280 nan 0.000 0.525 87 R N 4.079 124.299 120.500 -0.466 0.000 2.565 87 R HA 0.255 4.594 4.340 -0.002 0.000 0.347 87 R C 0.507 176.437 176.300 -0.616 0.000 1.010 87 R CA 0.280 56.139 56.100 -0.402 0.000 1.126 87 R CB 0.433 30.616 30.300 -0.195 0.000 1.331 87 R HN 0.864 nan 8.270 nan 0.000 0.552 88 G N 0.468 108.463 108.800 -1.341 0.000 2.535 88 G HA2 0.105 4.064 3.960 -0.002 0.000 0.282 88 G HA3 0.105 4.064 3.960 -0.002 0.000 0.282 88 G C -0.598 174.048 174.900 -0.424 0.000 1.350 88 G CA -0.385 44.202 45.100 -0.855 0.000 1.039 88 G HN 0.122 nan 8.290 nan 0.000 0.509 89 E N -0.878 119.293 120.200 -0.048 0.000 2.338 89 E HA 0.180 4.528 4.350 -0.002 0.000 0.272 89 E C 0.147 176.909 176.600 0.270 0.000 1.029 89 E CA -0.350 56.104 56.400 0.091 0.000 0.872 89 E CB 0.478 30.221 29.700 0.072 0.000 1.015 89 E HN 0.222 nan 8.360 nan 0.000 0.417 90 I N 4.792 125.499 120.570 0.228 0.000 2.533 90 I HA 0.045 4.214 4.170 -0.002 0.000 0.284 90 I C 0.296 176.482 176.117 0.116 0.000 1.109 90 I CA 0.484 61.900 61.300 0.193 0.000 1.412 90 I CB 0.437 38.515 38.000 0.131 0.000 1.396 90 I HN 0.407 nan 8.210 nan 0.000 0.543 91 K N 5.263 125.711 120.400 0.081 0.000 2.318 91 K HA 0.704 5.022 4.320 -0.002 0.000 0.249 91 K C -1.350 175.265 176.600 0.025 0.000 0.942 91 K CA -0.823 55.495 56.287 0.053 0.000 0.808 91 K CB 2.931 35.462 32.500 0.052 0.000 1.189 91 K HN 0.235 nan 8.250 nan 0.000 0.428 92 V N 1.519 121.447 119.914 0.023 0.000 2.487 92 V HA 0.374 4.493 4.120 -0.002 0.000 0.298 92 V C -0.422 175.677 176.094 0.008 0.000 1.028 92 V CA -0.908 61.400 62.300 0.013 0.000 0.860 92 V CB 1.523 33.355 31.823 0.015 0.000 0.991 92 V HN 0.916 nan 8.190 nan 0.000 0.427 93 A N 6.675 129.496 122.820 0.002 0.000 3.015 93 A HA 0.565 4.884 4.320 -0.002 0.000 0.293 93 A C -0.006 177.577 177.584 -0.002 0.000 1.572 93 A CA -0.225 51.812 52.037 -0.001 0.000 1.274 93 A CB -0.522 18.474 19.000 -0.006 0.000 1.156 93 A HN 0.802 nan 8.150 nan 0.000 0.562 94 L N 1.458 122.681 121.223 -0.000 0.000 2.439 94 L HA 0.433 4.772 4.340 -0.002 0.000 0.269 94 L C 0.162 177.028 176.870 -0.006 0.000 1.179 94 L CA 0.148 54.986 54.840 -0.003 0.000 0.828 94 L CB 0.941 42.999 42.059 -0.003 0.000 1.106 94 L HN 0.649 nan 8.230 nan 0.000 0.467 95 I N 2.049 122.614 120.570 -0.007 0.000 2.752 95 I HA 0.270 4.439 4.170 -0.002 0.000 0.295 95 I C -0.987 175.125 176.117 -0.009 0.000 1.219 95 I CA -0.630 60.665 61.300 -0.008 0.000 1.030 95 I CB 2.208 40.202 38.000 -0.009 0.000 1.259 95 I HN 0.517 nan 8.210 nan 0.000 0.423 96 N N 7.374 126.069 118.700 -0.009 0.000 2.462 96 N HA 0.313 5.052 4.740 -0.002 0.000 0.242 96 N C -0.131 175.374 175.510 -0.008 0.000 1.010 96 N CA -0.193 52.852 53.050 -0.009 0.000 0.939 96 N CB 0.785 39.266 38.487 -0.010 0.000 1.127 96 N HN 0.691 nan 8.380 nan 0.000 0.509 97 L N 1.270 122.488 121.223 -0.009 0.000 2.611 97 L HA 0.203 4.541 4.340 -0.002 0.000 0.229 97 L C 0.397 177.263 176.870 -0.007 0.000 1.137 97 L CA -0.146 54.689 54.840 -0.009 0.000 0.901 97 L CB -0.352 41.701 42.059 -0.010 0.000 1.098 97 L HN 0.465 nan 8.230 nan 0.000 0.456 98 D N 0.499 120.895 120.400 -0.006 0.000 2.341 98 D HA 0.096 4.735 4.640 -0.002 0.000 0.245 98 D C -1.500 174.797 176.300 -0.005 0.000 1.106 98 D CA -1.482 52.515 54.000 -0.005 0.000 0.905 98 D CB 1.447 42.245 40.800 -0.004 0.000 1.202 98 D HN -0.142 nan 8.370 nan 0.000 0.426 99 P HA 0.139 nan 4.420 nan 0.000 0.231 99 P C -0.184 177.115 177.300 -0.003 0.000 1.168 99 P CA 0.523 63.621 63.100 -0.003 0.000 0.779 99 P CB 0.568 32.267 31.700 -0.002 0.000 0.844 100 A N -1.562 121.257 122.820 -0.002 0.000 2.167 100 A HA 0.609 4.928 4.320 -0.002 0.000 0.184 100 A C 0.900 178.483 177.584 -0.002 0.000 1.675 100 A CA 0.433 52.469 52.037 -0.002 0.000 1.215 100 A CB -0.180 18.819 19.000 -0.001 0.000 1.427 100 A HN 0.132 nan 8.150 nan 0.000 0.457 101 A N 2.098 124.917 122.820 -0.002 0.000 2.288 101 A HA 0.693 5.012 4.320 -0.002 0.000 0.320 101 A C -2.794 174.788 177.584 -0.004 0.000 1.217 101 A CA -1.752 50.284 52.037 -0.002 0.000 0.840 101 A CB 0.371 19.371 19.000 -0.000 0.000 1.179 101 A HN 0.178 nan 8.150 nan 0.000 0.504 102 P HA 0.314 nan 4.420 nan 0.000 0.272 102 P C -0.696 176.596 177.300 -0.013 0.000 1.230 102 P CA 0.081 63.175 63.100 -0.010 0.000 0.788 102 P CB 0.827 32.520 31.700 -0.012 0.000 0.949 103 I N 1.212 121.771 120.570 -0.019 0.000 2.354 103 I HA 0.254 4.422 4.170 -0.002 0.000 0.292 103 I C -0.060 176.030 176.117 -0.045 0.000 0.989 103 I CA -1.038 60.248 61.300 -0.024 0.000 1.188 103 I CB 1.919 39.907 38.000 -0.020 0.000 1.342 103 I HN -0.027 nan 8.210 nan 0.000 0.457 104 V N 7.429 127.306 119.914 -0.062 0.000 2.370 104 V HA 0.334 4.453 4.120 -0.002 0.000 0.283 104 V C -0.036 175.958 176.094 -0.168 0.000 1.023 104 V CA -0.608 61.611 62.300 -0.134 0.000 0.857 104 V CB 1.912 33.644 31.823 -0.152 0.000 0.985 104 V HN 0.375 nan 8.190 nan 0.000 0.443 105 V N 5.422 125.226 119.914 -0.183 0.000 2.435 105 V HA 0.468 4.587 4.120 -0.002 0.000 0.290 105 V C -0.202 175.752 176.094 -0.232 0.000 1.030 105 V CA -0.682 61.539 62.300 -0.132 0.000 0.881 105 V CB 1.433 33.226 31.823 -0.050 0.000 0.983 105 V HN 0.773 nan 8.190 nan 0.000 0.445 106 H N 3.658 122.746 119.070 0.029 0.000 2.479 106 H HA 0.372 4.927 4.556 -0.002 0.000 0.335 106 H C 0.341 175.695 175.328 0.044 0.000 1.142 106 H CA -0.692 55.375 56.048 0.031 0.000 1.234 106 H CB 1.295 31.074 29.762 0.029 0.000 1.503 106 H HN 0.578 nan 8.280 nan 0.000 0.510 107 R N 0.651 121.252 120.500 0.169 0.000 2.523 107 R HA -0.022 4.317 4.340 -0.002 0.000 0.281 107 R C 0.754 177.132 176.300 0.130 0.000 0.969 107 R CA 1.425 57.597 56.100 0.120 0.000 1.093 107 R CB -0.216 30.134 30.300 0.083 0.000 0.917 107 R HN 1.041 nan 8.270 nan 0.000 0.408 108 G N 2.831 111.719 108.800 0.147 0.000 2.195 108 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.246 108 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.246 108 G C -0.372 174.715 174.900 0.313 0.000 0.984 108 G CA 0.186 45.394 45.100 0.179 0.000 0.633 108 G HN 0.684 nan 8.290 nan 0.000 0.525 109 D N 0.412 120.946 120.400 0.224 0.000 2.362 109 D HA 0.453 5.092 4.640 -0.002 0.000 0.242 109 D C 0.924 177.282 176.300 0.097 0.000 1.132 109 D CA -0.046 54.050 54.000 0.159 0.000 0.907 109 D CB 0.475 41.344 40.800 0.114 0.000 1.195 109 D HN 0.295 nan 8.370 nan 0.000 0.429 110 R N 1.514 121.994 120.500 -0.034 0.000 2.196 110 R HA 0.292 4.631 4.340 -0.002 0.000 0.340 110 R C 0.792 177.029 176.300 -0.104 0.000 1.043 110 R CA -0.144 55.828 56.100 -0.213 0.000 0.883 110 R CB 0.490 30.610 30.300 -0.301 0.000 1.078 110 R HN 0.481 nan 8.270 nan 0.000 0.462 111 I N -1.252 119.266 120.570 -0.087 0.000 4.154 111 I HA 0.510 4.679 4.170 -0.002 0.000 0.334 111 I C 0.244 176.342 176.117 -0.032 0.000 1.371 111 I CA -0.274 61.006 61.300 -0.034 0.000 1.110 111 I CB 0.845 38.841 38.000 -0.006 0.000 1.085 111 I HN 0.431 nan 8.210 nan 0.000 0.398 112 A N 1.554 124.343 122.820 -0.053 0.000 2.483 112 A HA 0.682 5.001 4.320 -0.002 0.000 0.294 112 A C -1.742 175.813 177.584 -0.049 0.000 1.077 112 A CA -0.667 51.355 52.037 -0.026 0.000 0.633 112 A CB 0.957 19.953 19.000 -0.007 0.000 1.318 112 A HN 0.361 nan 8.150 nan 0.000 0.455 113 Q N -0.109 119.675 119.800 -0.026 0.000 2.389 113 Q HA 0.767 5.106 4.340 -0.002 0.000 0.277 113 Q C -1.862 174.088 176.000 -0.084 0.000 1.082 113 Q CA -0.847 54.922 55.803 -0.058 0.000 0.810 113 Q CB 2.120 30.830 28.738 -0.046 0.000 1.374 113 Q HN 1.002 nan 8.270 nan 0.000 0.422 114 L N 2.589 123.757 121.223 -0.093 0.000 2.305 114 L HA 0.493 4.832 4.340 -0.002 0.000 0.284 114 L C -1.803 174.982 176.870 -0.142 0.000 1.013 114 L CA -0.493 54.281 54.840 -0.109 0.000 0.819 114 L CB 1.341 43.370 42.059 -0.051 0.000 1.227 114 L HN 0.698 nan 8.230 nan 0.000 0.417 115 L N 5.206 126.293 121.223 -0.228 0.000 2.352 115 L HA 0.702 5.041 4.340 -0.002 0.000 0.269 115 L C -0.526 176.275 176.870 -0.115 0.000 1.034 115 L CA -0.522 54.203 54.840 -0.192 0.000 0.806 115 L CB 2.003 43.888 42.059 -0.289 0.000 1.244 115 L HN 0.322 nan 8.230 nan 0.000 0.447 116 V N 1.269 121.139 119.914 -0.073 0.000 2.588 116 V HA 0.588 4.707 4.120 -0.002 0.000 0.304 116 V C -0.529 175.543 176.094 -0.036 0.000 1.042 116 V CA -0.643 61.630 62.300 -0.044 0.000 0.877 116 V CB 1.713 33.521 31.823 -0.024 0.000 0.996 116 V HN 0.750 nan 8.190 nan 0.000 0.425 117 Q N 2.629 122.410 119.800 -0.031 0.000 2.421 117 Q HA 0.567 4.905 4.340 -0.002 0.000 0.280 117 Q C -0.744 175.239 176.000 -0.029 0.000 1.085 117 Q CA -1.023 54.765 55.803 -0.025 0.000 0.807 117 Q CB 3.131 31.858 28.738 -0.018 0.000 1.405 117 Q HN 0.612 nan 8.270 nan 0.000 0.419 118 R N 0.280 120.764 120.500 -0.027 0.000 2.734 118 R HA 0.319 4.658 4.340 -0.002 0.000 0.266 118 R C -0.582 175.690 176.300 -0.046 0.000 1.044 118 R CA 0.029 56.106 56.100 -0.038 0.000 1.128 118 R CB 0.583 30.866 30.300 -0.028 0.000 1.010 118 R HN 0.306 nan 8.270 nan 0.000 0.461 119 V N 1.624 121.497 119.914 -0.069 0.000 2.971 119 V HA 0.170 4.289 4.120 -0.002 0.000 0.309 119 V C -1.133 174.911 176.094 -0.083 0.000 1.130 119 V CA -0.808 61.450 62.300 -0.070 0.000 0.964 119 V CB 2.348 34.124 31.823 -0.079 0.000 1.029 119 V HN 0.653 nan 8.190 nan 0.000 0.427 120 E N 5.420 125.583 120.200 -0.061 0.000 2.152 120 E HA 0.320 4.669 4.350 -0.002 0.000 0.285 120 E C -0.726 175.835 176.600 -0.065 0.000 1.043 120 E CA -0.146 56.222 56.400 -0.054 0.000 0.839 120 E CB 1.335 31.017 29.700 -0.031 0.000 1.069 120 E HN 0.538 nan 8.360 nan 0.000 0.399 121 L N 4.150 125.322 121.223 -0.085 0.000 2.385 121 L HA 0.110 4.448 4.340 -0.002 0.000 0.285 121 L C 0.544 177.398 176.870 -0.026 0.000 1.125 121 L CA -0.726 54.068 54.840 -0.078 0.000 0.890 121 L CB 0.046 42.024 42.059 -0.136 0.000 1.251 121 L HN 0.237 nan 8.230 nan 0.000 0.445 122 V N 0.554 120.459 119.914 -0.015 0.000 2.834 122 V HA 0.342 4.461 4.120 -0.002 0.000 0.301 122 V C 0.058 176.160 176.094 0.014 0.000 1.066 122 V CA -0.692 61.609 62.300 0.002 0.000 1.052 122 V CB 1.596 33.422 31.823 0.004 0.000 1.021 122 V HN 0.809 nan 8.190 nan 0.000 0.480 123 E N 3.286 123.498 120.200 0.020 0.000 2.113 123 E HA 0.485 4.834 4.350 -0.002 0.000 0.273 123 E C -0.886 175.729 176.600 0.025 0.000 0.924 123 E CA -0.727 55.688 56.400 0.025 0.000 0.764 123 E CB 1.337 31.054 29.700 0.027 0.000 1.104 123 E HN 0.824 nan 8.360 nan 0.000 0.406 124 L N 3.981 125.219 121.223 0.025 0.000 2.426 124 L HA 0.261 4.600 4.340 -0.002 0.000 0.271 124 L C -0.518 176.369 176.870 0.027 0.000 1.169 124 L CA -0.604 54.253 54.840 0.028 0.000 0.836 124 L CB 1.135 43.209 42.059 0.025 0.000 1.112 124 L HN 0.426 nan 8.230 nan 0.000 0.465 125 V N 2.977 122.911 119.914 0.033 0.000 2.380 125 V HA 0.170 4.289 4.120 -0.002 0.000 0.286 125 V C 0.051 176.157 176.094 0.020 0.000 1.015 125 V CA -0.651 61.666 62.300 0.027 0.000 0.834 125 V CB 1.400 33.244 31.823 0.035 0.000 1.009 125 V HN 0.718 nan 8.190 nan 0.000 0.428 126 E N 3.988 124.190 120.200 0.004 0.000 2.290 126 E HA 0.457 4.806 4.350 -0.002 0.000 0.277 126 E C -0.462 176.118 176.600 -0.034 0.000 1.035 126 E CA -0.265 56.125 56.400 -0.017 0.000 0.873 126 E CB 1.270 30.959 29.700 -0.019 0.000 1.029 126 E HN 0.647 nan 8.360 nan 0.000 0.419 127 V N 1.323 121.193 119.914 -0.074 0.000 3.074 127 V HA 0.387 4.506 4.120 -0.002 0.000 0.314 127 V C 0.770 176.778 176.094 -0.144 0.000 1.117 127 V CA -0.055 62.188 62.300 -0.094 0.000 1.014 127 V CB 1.585 33.353 31.823 -0.091 0.000 1.057 127 V HN 0.730 nan 8.190 nan 0.000 0.438 128 S N 0.293 115.922 115.700 -0.118 0.000 2.470 128 S HA 0.240 4.708 4.470 -0.002 0.000 0.225 128 S C 0.747 175.241 174.600 -0.176 0.000 1.006 128 S CA 0.487 58.614 58.200 -0.122 0.000 0.934 128 S CB -0.501 62.655 63.200 -0.073 0.000 0.778 128 S HN 1.972 nan 8.310 nan 0.000 0.517 129 S N -0.916 114.657 115.700 -0.212 0.000 2.567 129 S HA 0.593 5.062 4.470 -0.002 0.000 0.270 129 S C -0.211 174.238 174.600 -0.251 0.000 1.152 129 S CA -0.847 57.194 58.200 -0.266 0.000 0.835 129 S CB -0.146 62.991 63.200 -0.105 0.000 1.115 129 S HN -0.050 nan 8.310 nan 0.000 0.459 130 F N 1.399 121.351 119.950 0.003 0.000 2.269 130 F HA 0.065 4.591 4.527 -0.002 0.000 0.301 130 F C 2.815 178.616 175.800 0.002 0.000 1.082 130 F CA 1.768 59.770 58.000 0.002 0.000 1.360 130 F CB -1.172 37.829 39.000 0.002 0.000 1.041 130 F HN 0.912 nan 8.300 nan 0.000 0.512 131 D N 0.441 120.928 120.400 0.145 0.000 2.104 131 D HA -0.198 4.440 4.640 -0.002 0.000 0.194 131 D C 2.078 178.412 176.300 0.056 0.000 0.994 131 D CA 1.923 55.974 54.000 0.084 0.000 0.830 131 D CB -0.972 39.859 40.800 0.052 0.000 0.959 131 D HN 0.421 nan 8.370 nan 0.000 0.452 132 E N -0.154 120.063 120.200 0.028 0.000 2.118 132 E HA 0.209 4.557 4.350 -0.002 0.000 0.195 132 E C 2.329 178.947 176.600 0.032 0.000 0.992 132 E CA 1.562 57.971 56.400 0.015 0.000 0.804 132 E CB -0.861 28.832 29.700 -0.012 0.000 0.741 132 E HN 1.045 nan 8.360 nan 0.000 0.458 133 A N -0.525 122.331 122.820 0.059 0.000 2.239 133 A HA 0.436 4.755 4.320 -0.002 0.000 0.209 133 A C 2.280 179.905 177.584 0.069 0.000 1.171 133 A CA 1.182 53.264 52.037 0.075 0.000 0.768 133 A CB -0.863 18.216 19.000 0.132 0.000 0.790 133 A HN 1.594 nan 8.150 nan 0.000 0.478 134 G N -0.899 107.938 108.800 0.061 0.000 2.225 134 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.267 134 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.267 134 G C 0.034 174.963 174.900 0.049 0.000 1.024 134 G CA 0.445 45.573 45.100 0.047 0.000 0.784 134 G HN 0.485 nan 8.290 nan 0.000 0.507 135 L N 0.274 121.541 121.223 0.072 0.000 2.349 135 L HA 0.587 4.925 4.340 -0.002 0.000 0.275 135 L C 1.224 178.113 176.870 0.033 0.000 1.115 135 L CA -0.247 54.622 54.840 0.049 0.000 0.820 135 L CB 1.133 43.228 42.059 0.060 0.000 1.135 135 L HN 0.348 nan 8.230 nan 0.000 0.445 136 A N 2.359 125.184 122.820 0.009 0.000 2.407 136 A HA 0.528 4.847 4.320 -0.002 0.000 0.248 136 A C 0.713 178.294 177.584 -0.005 0.000 1.082 136 A CA 0.098 52.138 52.037 0.004 0.000 0.785 136 A CB 0.162 19.160 19.000 -0.004 0.000 1.020 136 A HN 0.894 nan 8.150 nan 0.000 0.489 137 S N 0.325 116.026 115.700 0.002 0.000 2.559 137 S HA 0.457 4.926 4.470 -0.002 0.000 0.282 137 S C 0.690 175.277 174.600 -0.021 0.000 1.336 137 S CA 0.742 58.940 58.200 -0.003 0.000 1.037 137 S CB -0.265 62.938 63.200 0.005 0.000 0.853 137 S HN 1.758 nan 8.310 nan 0.000 0.523 138 T N -1.485 113.050 114.554 -0.032 0.000 2.924 138 T HA 0.593 4.942 4.350 -0.002 0.000 0.291 138 T C 1.049 175.732 174.700 -0.029 0.000 1.045 138 T CA 0.077 62.153 62.100 -0.040 0.000 1.015 138 T CB 1.211 70.039 68.868 -0.065 0.000 1.103 138 T HN 0.552 nan 8.240 nan 0.000 0.496 139 S N 0.072 115.756 115.700 -0.027 0.000 2.359 139 S HA -0.177 4.292 4.470 -0.002 0.000 0.224 139 S C 2.081 176.668 174.600 -0.022 0.000 1.035 139 S CA 1.757 59.944 58.200 -0.021 0.000 1.018 139 S CB -0.598 62.589 63.200 -0.022 0.000 0.876 139 S HN 0.782 nan 8.310 nan 0.000 0.448 140 R N 0.175 120.657 120.500 -0.031 0.000 2.092 140 R HA 0.098 4.437 4.340 -0.002 0.000 0.231 140 R C 1.647 177.932 176.300 -0.025 0.000 1.119 140 R CA 1.161 57.242 56.100 -0.031 0.000 0.970 140 R CB -0.847 29.427 30.300 -0.043 0.000 0.864 140 R HN 0.512 nan 8.270 nan 0.000 0.440 141 G N 0.885 109.667 108.800 -0.030 0.000 2.634 141 G HA2 -0.433 3.526 3.960 -0.002 0.000 0.309 141 G HA3 -0.433 3.526 3.960 -0.002 0.000 0.309 141 G C 0.012 174.906 174.900 -0.010 0.000 1.265 141 G CA 0.678 45.767 45.100 -0.017 0.000 0.998 141 G HN 0.649 nan 8.290 nan 0.000 0.551 142 D N 1.471 121.879 120.400 0.014 0.000 2.358 142 D HA 0.429 5.068 4.640 -0.002 0.000 0.224 142 D C 1.065 177.384 176.300 0.031 0.000 1.123 142 D CA 0.790 54.807 54.000 0.029 0.000 0.833 142 D CB -0.491 40.339 40.800 0.050 0.000 0.946 142 D HN 0.854 nan 8.370 nan 0.000 0.505 143 G N -0.799 108.009 108.800 0.013 0.000 2.380 143 G HA2 0.531 4.489 3.960 -0.002 0.000 0.262 143 G HA3 0.531 4.489 3.960 -0.002 0.000 0.262 143 G C 0.173 175.075 174.900 0.002 0.000 1.243 143 G CA -0.074 45.035 45.100 0.015 0.000 0.865 143 G HN 0.426 nan 8.290 nan 0.000 0.513 144 G N 0.006 108.820 108.800 0.023 0.000 2.634 144 G HA2 0.470 4.428 3.960 -0.002 0.000 0.309 144 G HA3 0.470 4.428 3.960 -0.002 0.000 0.309 144 G C -0.453 174.436 174.900 -0.018 0.000 1.299 144 G CA -0.552 44.513 45.100 -0.058 0.000 0.798 144 G HN 0.917 nan 8.290 nan 0.000 0.490 145 H N -1.119 117.946 119.070 -0.009 0.000 2.626 145 H HA -0.095 4.460 4.556 -0.002 0.000 0.317 145 H C 1.553 176.877 175.328 -0.006 0.000 1.140 145 H CA 2.093 58.136 56.048 -0.009 0.000 1.134 145 H CB -1.090 28.668 29.762 -0.007 0.000 1.486 145 H HN 2.255 nan 8.280 nan 0.000 0.417 146 G N -1.259 107.549 108.800 0.013 0.000 2.144 146 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.218 146 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.218 146 G C 1.309 176.223 174.900 0.023 0.000 0.988 146 G CA 0.720 45.832 45.100 0.020 0.000 0.659 146 G HN 1.091 nan 8.290 nan 0.000 0.522 147 S N 0.340 116.050 115.700 0.017 0.000 2.440 147 S HA -0.054 4.415 4.470 -0.002 0.000 0.238 147 S C 2.344 176.950 174.600 0.009 0.000 1.010 147 S CA 1.988 60.199 58.200 0.018 0.000 0.972 147 S CB -0.373 62.835 63.200 0.014 0.000 0.774 147 S HN 1.740 nan 8.310 nan 0.000 0.501 148 S N 0.363 116.064 115.700 0.002 0.000 2.593 148 S HA 0.506 4.975 4.470 -0.002 0.000 0.217 148 S C 1.329 175.934 174.600 0.009 0.000 0.966 148 S CA 0.245 58.445 58.200 0.001 0.000 0.914 148 S CB -0.882 62.313 63.200 -0.008 0.000 0.776 148 S HN 1.458 nan 8.310 nan 0.000 0.523 149 G N 1.085 109.896 108.800 0.018 0.000 2.553 149 G HA2 0.255 4.214 3.960 -0.002 0.000 0.242 149 G HA3 0.255 4.214 3.960 -0.002 0.000 0.242 149 G C 0.627 175.552 174.900 0.042 0.000 1.277 149 G CA 0.113 45.232 45.100 0.031 0.000 0.910 149 G HN 1.786 nan 8.290 nan 0.000 0.576 150 G N -1.958 106.870 108.800 0.047 0.000 2.163 150 G HA2 0.298 4.257 3.960 -0.002 0.000 0.213 150 G HA3 0.298 4.257 3.960 -0.002 0.000 0.213 150 G C 0.159 175.130 174.900 0.119 0.000 0.991 150 G CA 1.641 46.776 45.100 0.058 0.000 0.653 150 G HN 2.528 nan 8.290 nan 0.000 0.518 151 H N -1.891 117.178 119.070 -0.003 0.000 3.094 151 H HA 0.597 5.151 4.556 -0.002 0.000 0.346 151 H C 0.918 176.246 175.328 -0.000 0.000 1.238 151 H CA 0.404 56.451 56.048 -0.002 0.000 1.209 151 H CB 0.916 30.677 29.762 -0.002 0.000 1.911 151 H HN 0.548 nan 8.280 nan 0.000 0.540 152 A N 2.009 124.573 122.820 -0.427 0.000 2.125 152 A HA -0.099 4.220 4.320 -0.002 0.000 0.219 152 A C 1.905 179.488 177.584 -0.002 0.000 1.156 152 A CA 1.749 53.671 52.037 -0.191 0.000 0.671 152 A CB -0.694 18.155 19.000 -0.251 0.000 0.794 152 A HN 0.714 nan 8.150 nan 0.000 0.459 153 S N -1.223 114.617 115.700 0.234 0.000 2.558 153 S HA 0.358 4.827 4.470 -0.002 0.000 0.217 153 S C 0.600 175.284 174.600 0.141 0.000 0.975 153 S CA -0.337 57.992 58.200 0.214 0.000 0.912 153 S CB -0.442 62.926 63.200 0.279 0.000 0.776 153 S HN 0.370 nan 8.310 nan 0.000 0.526 154 L N 0.000 121.306 121.223 0.139 0.000 2.949 154 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 154 L CA 0.000 54.891 54.840 0.085 0.000 0.813 154 L CB 0.000 42.111 42.059 0.086 0.000 0.961 154 L HN 0.000 nan 8.230 nan 0.000 0.502