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 3egc_1_E DATA FIRST_RESID 66 DATA SEQUENCE RSNVVGLIVS DIENVFFAEV ASGVESEARH KGYSVLLANT AEDIVREREA DATA SEQUENCE VGQFFERRVD GLILAPSEGE HDYLRTELPK TFPIVAVNRE LRIPGCGAVL DATA SEQUENCE SENVRGARTA VEYLIARGHT RIGAIVGSAG LMTSRERLKG FRAAMSAAGL DATA SEQUENCE PVRQEWIAAX XXXXXNGRDG AIKVLTGXDR PTALLTSSHR ITEGAMQALN DATA SEQUENCE VLGLRYGPDV EIVSFDNLPW MAFLDPPLPV VEQPTRRIGQ EAMRMLIHMI DATA SEQUENCE EGTGNATEMR LQTRFVTH 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 66 R HA 0.000 nan 4.340 nan 0.000 0.208 66 R C 0.000 176.282 176.300 -0.030 0.000 0.893 66 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 66 R CB 0.000 30.305 30.300 0.008 0.000 0.687 67 S N 0.521 116.215 115.700 -0.009 0.000 2.486 67 S HA 0.133 4.605 4.470 0.003 0.000 0.220 67 S C 0.468 175.027 174.600 -0.069 0.000 1.011 67 S CA 0.598 58.782 58.200 -0.026 0.000 0.921 67 S CB -0.367 62.834 63.200 0.002 0.000 0.785 67 S HN 0.488 nan 8.310 nan 0.000 0.517 68 N N -0.107 118.530 118.700 -0.106 0.000 2.754 68 N HA -0.112 4.629 4.740 0.003 0.000 0.248 68 N C -1.318 174.186 175.510 -0.010 0.000 1.093 68 N CA 0.709 53.583 53.050 -0.292 0.000 0.699 68 N CB -1.423 36.790 38.487 -0.457 0.000 1.016 68 N HN 0.367 nan 8.380 nan 0.000 0.552 69 V N 0.086 120.067 119.914 0.112 0.000 2.656 69 V HA 0.674 4.796 4.120 0.003 0.000 0.307 69 V C 0.166 176.331 176.094 0.118 0.000 1.051 69 V CA -0.784 61.571 62.300 0.092 0.000 0.893 69 V CB 2.261 34.083 31.823 -0.002 0.000 0.999 69 V HN -0.101 nan 8.190 nan 0.000 0.426 70 V N 2.157 122.107 119.914 0.060 0.000 2.864 70 V HA 0.829 4.951 4.120 0.003 0.000 0.314 70 V C 0.508 176.557 176.094 -0.074 0.000 1.073 70 V CA -0.344 61.959 62.300 0.005 0.000 0.956 70 V CB 2.430 34.226 31.823 -0.045 0.000 1.023 70 V HN 0.992 nan 8.190 nan 0.000 0.435 71 G N 2.241 111.024 108.800 -0.028 0.000 2.332 71 G HA2 0.587 4.549 3.960 0.003 0.000 0.310 71 G HA3 0.587 4.549 3.960 0.003 0.000 0.310 71 G C -1.386 173.589 174.900 0.126 0.000 1.123 71 G CA -0.313 44.748 45.100 -0.065 0.000 0.873 71 G HN 0.549 nan 8.290 nan 0.000 0.460 72 L N 3.152 124.474 121.223 0.165 0.000 2.325 72 L HA 0.705 5.047 4.340 0.003 0.000 0.281 72 L C -0.822 176.225 176.870 0.295 0.000 1.004 72 L CA -0.746 54.209 54.840 0.192 0.000 0.823 72 L CB 1.267 43.390 42.059 0.106 0.000 1.236 72 L HN 0.422 nan 8.230 nan 0.000 0.415 73 I N 5.857 126.563 120.570 0.226 0.000 2.418 73 I HA 0.489 4.661 4.170 0.003 0.000 0.287 73 I C -0.883 175.271 176.117 0.062 0.000 1.008 73 I CA -0.743 60.647 61.300 0.150 0.000 1.104 73 I CB 1.966 40.033 38.000 0.111 0.000 1.264 73 I HN 0.283 nan 8.210 nan 0.000 0.438 74 V N 4.926 124.841 119.914 0.003 0.000 2.604 74 V HA 0.166 4.288 4.120 0.003 0.000 0.305 74 V C 0.970 176.928 176.094 -0.227 0.000 1.043 74 V CA -0.231 62.004 62.300 -0.108 0.000 0.888 74 V CB 2.321 34.122 31.823 -0.037 0.000 0.995 74 V HN 0.927 nan 8.190 nan 0.000 0.429 75 S N 2.053 117.498 115.700 -0.426 0.000 2.447 75 S HA -0.038 4.434 4.470 0.003 0.000 0.233 75 S C 0.527 174.919 174.600 -0.346 0.000 1.006 75 S CA 1.154 59.138 58.200 -0.361 0.000 0.957 75 S CB -0.033 62.971 63.200 -0.328 0.000 0.773 75 S HN 0.820 nan 8.310 nan 0.000 0.507 76 D N -0.715 119.400 120.400 -0.475 0.000 2.492 76 D HA 0.203 4.845 4.640 0.003 0.000 0.229 76 D C -0.021 176.307 176.300 0.048 0.000 1.345 76 D CA -0.425 53.493 54.000 -0.138 0.000 0.912 76 D CB -0.037 40.767 40.800 0.007 0.000 1.526 76 D HN 0.047 nan 8.370 nan 0.000 0.505 77 I N 2.254 122.857 120.570 0.054 0.000 2.567 77 I HA -0.095 4.077 4.170 0.003 0.000 0.257 77 I C 1.596 177.812 176.117 0.165 0.000 1.184 77 I CA 1.591 62.971 61.300 0.133 0.000 1.451 77 I CB 0.196 38.248 38.000 0.086 0.000 1.089 77 I HN 0.358 nan 8.210 nan 0.000 0.441 78 E N -0.160 120.127 120.200 0.145 0.000 2.427 78 E HA -0.075 4.277 4.350 0.003 0.000 0.196 78 E C 0.567 177.281 176.600 0.191 0.000 1.028 78 E CA -0.084 56.399 56.400 0.138 0.000 0.864 78 E CB -0.228 29.532 29.700 0.100 0.000 0.813 78 E HN 0.356 nan 8.360 nan 0.000 0.514 79 N N 0.972 119.841 118.700 0.281 0.000 2.444 79 N HA -0.014 4.728 4.740 0.003 0.000 0.271 79 N C 0.657 176.380 175.510 0.354 0.000 1.069 79 N CA 0.018 53.293 53.050 0.375 0.000 0.965 79 N CB 1.764 40.552 38.487 0.503 0.000 1.092 79 N HN -0.159 nan 8.380 nan 0.000 0.476 80 V N 4.682 124.757 119.914 0.268 0.000 2.913 80 V HA -0.156 3.966 4.120 0.003 0.000 0.260 80 V C 1.661 177.805 176.094 0.083 0.000 1.098 80 V CA 1.160 63.531 62.300 0.118 0.000 1.121 80 V CB -1.082 30.742 31.823 0.000 0.000 0.714 80 V HN 0.681 nan 8.190 nan 0.000 0.487 81 F N 0.303 120.233 119.950 -0.033 0.000 2.113 81 F HA -0.155 4.374 4.527 0.003 0.000 0.297 81 F C 1.876 177.546 175.800 -0.215 0.000 1.103 81 F CA 1.891 59.778 58.000 -0.187 0.000 1.248 81 F CB -0.371 38.426 39.000 -0.338 0.000 0.999 81 F HN 0.214 nan 8.300 nan 0.000 0.475 82 F N 0.797 120.859 119.950 0.188 0.000 2.186 82 F HA 0.008 4.537 4.527 0.003 0.000 0.299 82 F C 2.610 178.393 175.800 -0.029 0.000 1.090 82 F CA 1.011 59.040 58.000 0.048 0.000 1.307 82 F CB -1.538 37.574 39.000 0.187 0.000 1.019 82 F HN 0.093 nan 8.300 nan 0.000 0.489 83 A N 0.082 122.999 122.820 0.162 0.000 1.908 83 A HA -0.219 4.103 4.320 0.003 0.000 0.218 83 A C 2.131 179.714 177.584 -0.002 0.000 1.181 83 A CA 1.920 54.006 52.037 0.082 0.000 0.627 83 A CB -0.803 18.245 19.000 0.080 0.000 0.818 83 A HN 0.427 nan 8.150 nan 0.000 0.445 84 E N -0.548 119.609 120.200 -0.072 0.000 2.106 84 E HA -0.097 4.255 4.350 0.003 0.000 0.192 84 E C 1.915 178.419 176.600 -0.159 0.000 0.984 84 E CA 1.110 57.438 56.400 -0.120 0.000 0.806 84 E CB -0.194 29.411 29.700 -0.159 0.000 0.750 84 E HN 0.394 nan 8.360 nan 0.000 0.458 85 V N 1.138 120.906 119.914 -0.243 0.000 2.427 85 V HA -0.247 3.875 4.120 0.003 0.000 0.248 85 V C 2.231 178.283 176.094 -0.070 0.000 1.051 85 V CA 1.750 63.927 62.300 -0.206 0.000 1.048 85 V CB -0.533 31.131 31.823 -0.266 0.000 0.666 85 V HN 0.319 nan 8.190 nan 0.000 0.456 86 A N -0.825 121.986 122.820 -0.016 0.000 1.930 86 A HA -0.193 4.129 4.320 0.003 0.000 0.217 86 A C 2.540 180.125 177.584 0.002 0.000 1.175 86 A CA 1.979 54.028 52.037 0.020 0.000 0.627 86 A CB -0.624 18.408 19.000 0.053 0.000 0.815 86 A HN 0.478 nan 8.150 nan 0.000 0.443 87 S N -0.547 115.144 115.700 -0.014 0.000 2.383 87 S HA -0.003 4.469 4.470 0.003 0.000 0.227 87 S C 2.012 176.599 174.600 -0.021 0.000 1.026 87 S CA 1.658 59.849 58.200 -0.014 0.000 0.981 87 S CB -0.584 62.603 63.200 -0.022 0.000 0.818 87 S HN 0.650 nan 8.310 nan 0.000 0.472 88 G N 0.820 109.596 108.800 -0.040 0.000 2.404 88 G HA2 -0.109 3.853 3.960 0.003 0.000 0.215 88 G HA3 -0.109 3.853 3.960 0.003 0.000 0.215 88 G C 1.482 176.362 174.900 -0.033 0.000 1.174 88 G CA 1.014 46.089 45.100 -0.042 0.000 0.780 88 G HN 0.453 nan 8.290 nan 0.000 0.537 89 V N 0.762 120.659 119.914 -0.030 0.000 2.295 89 V HA -0.162 3.960 4.120 0.003 0.000 0.246 89 V C 2.717 178.802 176.094 -0.016 0.000 1.049 89 V CA 2.111 64.395 62.300 -0.027 0.000 1.024 89 V CB -0.277 31.538 31.823 -0.013 0.000 0.648 89 V HN 0.418 nan 8.190 nan 0.000 0.447 90 E N -0.111 120.088 120.200 -0.002 0.000 2.150 90 E HA -0.204 4.148 4.350 0.003 0.000 0.193 90 E C 2.467 179.078 176.600 0.018 0.000 0.985 90 E CA 1.504 57.911 56.400 0.011 0.000 0.814 90 E CB -0.094 29.615 29.700 0.015 0.000 0.752 90 E HN 0.530 nan 8.360 nan 0.000 0.466 91 S N 0.248 115.954 115.700 0.011 0.000 2.368 91 S HA -0.183 4.289 4.470 0.003 0.000 0.224 91 S C 1.883 176.505 174.600 0.036 0.000 1.029 91 S CA 1.621 59.835 58.200 0.022 0.000 0.988 91 S CB -0.138 63.066 63.200 0.007 0.000 0.838 91 S HN 0.230 nan 8.310 nan 0.000 0.462 92 E N 1.318 121.521 120.200 0.004 0.000 2.047 92 E HA 0.062 4.414 4.350 0.003 0.000 0.191 92 E C 2.081 178.702 176.600 0.034 0.000 0.987 92 E CA 1.439 57.835 56.400 -0.007 0.000 0.799 92 E CB -0.745 28.921 29.700 -0.057 0.000 0.752 92 E HN 0.476 nan 8.360 nan 0.000 0.449 93 A N 1.008 123.836 122.820 0.015 0.000 1.917 93 A HA -0.271 4.051 4.320 0.003 0.000 0.219 93 A C 2.305 179.974 177.584 0.140 0.000 1.182 93 A CA 2.104 54.176 52.037 0.059 0.000 0.633 93 A CB -0.719 18.304 19.000 0.038 0.000 0.819 93 A HN 0.290 nan 8.150 nan 0.000 0.448 94 R N -1.529 119.030 120.500 0.098 0.000 2.081 94 R HA -0.202 4.140 4.340 0.003 0.000 0.235 94 R C 2.294 178.653 176.300 0.099 0.000 1.131 94 R CA 1.669 57.820 56.100 0.085 0.000 0.960 94 R CB -0.505 29.830 30.300 0.058 0.000 0.856 94 R HN 0.732 nan 8.270 nan 0.000 0.436 95 H N 0.638 119.724 119.070 0.026 0.000 2.456 95 H HA -0.042 4.515 4.556 0.003 0.000 0.296 95 H C 0.536 175.884 175.328 0.033 0.000 1.079 95 H CA 1.218 57.278 56.048 0.020 0.000 1.322 95 H CB 0.396 30.164 29.762 0.009 0.000 1.388 95 H HN 0.107 nan 8.280 nan 0.000 0.538 96 K N -0.423 120.122 120.400 0.242 0.000 2.397 96 K HA 0.131 4.453 4.320 0.003 0.000 0.202 96 K C 0.902 177.600 176.600 0.164 0.000 1.022 96 K CA 0.495 56.920 56.287 0.231 0.000 1.141 96 K CB 0.578 33.241 32.500 0.271 0.000 0.857 96 K HN 0.407 nan 8.250 nan 0.000 0.514 97 G N 1.684 110.535 108.800 0.085 0.000 2.198 97 G HA2 -0.297 3.665 3.960 0.003 0.000 0.260 97 G HA3 -0.297 3.665 3.960 0.003 0.000 0.260 97 G C -0.445 174.411 174.900 -0.074 0.000 1.025 97 G CA 0.262 45.353 45.100 -0.015 0.000 0.769 97 G HN 0.278 nan 8.290 nan 0.000 0.507 98 Y N 0.408 120.699 120.300 -0.015 0.000 2.387 98 Y HA 0.656 5.208 4.550 0.003 0.000 0.330 98 Y C 0.991 176.875 175.900 -0.025 0.000 1.133 98 Y CA -0.408 57.678 58.100 -0.023 0.000 1.152 98 Y CB 1.846 40.289 38.460 -0.027 0.000 1.215 98 Y HN 0.131 nan 8.280 nan 0.000 0.466 99 S N 0.902 116.672 115.700 0.117 0.000 2.672 99 S HA 0.662 5.133 4.470 0.003 0.000 0.276 99 S C -0.999 173.626 174.600 0.042 0.000 1.207 99 S CA -0.724 57.508 58.200 0.053 0.000 1.002 99 S CB 1.189 64.392 63.200 0.005 0.000 0.998 99 S HN 0.330 nan 8.310 nan 0.000 0.542 100 V N 2.742 122.658 119.914 0.002 0.000 2.443 100 V HA 0.380 4.502 4.120 0.003 0.000 0.293 100 V C -0.635 175.418 176.094 -0.069 0.000 1.021 100 V CA -0.498 61.786 62.300 -0.026 0.000 0.848 100 V CB 1.287 33.110 31.823 -0.000 0.000 0.998 100 V HN 0.673 nan 8.190 nan 0.000 0.424 101 L N 5.320 126.436 121.223 -0.178 0.000 2.292 101 L HA 0.562 4.904 4.340 0.003 0.000 0.284 101 L C -0.561 176.219 176.870 -0.151 0.000 1.065 101 L CA -0.522 54.145 54.840 -0.289 0.000 0.806 101 L CB 1.613 43.227 42.059 -0.741 0.000 1.175 101 L HN 0.509 nan 8.230 nan 0.000 0.431 102 L N 4.291 125.566 121.223 0.087 0.000 2.346 102 L HA 0.855 5.197 4.340 0.003 0.000 0.276 102 L C -0.620 176.477 176.870 0.379 0.000 1.006 102 L CA -0.003 54.970 54.840 0.223 0.000 0.817 102 L CB 1.660 43.794 42.059 0.126 0.000 1.272 102 L HN 0.617 nan 8.230 nan 0.000 0.421 103 A N 3.672 126.698 122.820 0.344 0.000 2.475 103 A HA 0.736 5.058 4.320 0.003 0.000 0.301 103 A C -1.463 176.162 177.584 0.068 0.000 1.059 103 A CA -0.674 51.458 52.037 0.158 0.000 0.710 103 A CB 1.358 20.310 19.000 -0.080 0.000 1.288 103 A HN 0.713 nan 8.150 nan 0.000 0.408 104 N N 0.172 118.885 118.700 0.022 0.000 2.354 104 N HA 0.456 5.198 4.740 0.003 0.000 0.287 104 N C 0.565 176.056 175.510 -0.033 0.000 1.016 104 N CA 0.266 53.313 53.050 -0.005 0.000 0.871 104 N CB 1.800 40.294 38.487 0.011 0.000 1.299 104 N HN 0.593 nan 8.380 nan 0.000 0.482 105 T N 0.847 115.368 114.554 -0.054 0.000 3.040 105 T HA 0.271 4.623 4.350 0.003 0.000 0.250 105 T C 0.907 175.578 174.700 -0.048 0.000 1.058 105 T CA 0.360 62.428 62.100 -0.055 0.000 0.988 105 T CB -0.289 68.547 68.868 -0.054 0.000 0.993 105 T HN 0.824 nan 8.240 nan 0.000 0.519 106 A N 2.064 124.854 122.820 -0.050 0.000 2.748 106 A HA -0.209 4.113 4.320 0.003 0.000 0.297 106 A C 0.940 178.504 177.584 -0.035 0.000 1.508 106 A CA 1.202 53.219 52.037 -0.035 0.000 0.799 106 A CB -2.217 16.771 19.000 -0.019 0.000 1.011 106 A HN 0.643 nan 8.150 nan 0.000 0.500 107 E N -2.074 118.097 120.200 -0.049 0.000 3.286 107 E HA -0.238 4.114 4.350 0.003 0.000 0.292 107 E C -0.236 176.351 176.600 -0.022 0.000 0.928 107 E CA 1.469 57.850 56.400 -0.031 0.000 0.982 107 E CB -1.563 28.127 29.700 -0.016 0.000 1.500 107 E HN 1.013 nan 8.360 nan 0.000 0.441 108 D N 0.405 120.787 120.400 -0.031 0.000 2.359 108 D HA 0.226 4.868 4.640 0.003 0.000 0.230 108 D C 1.027 177.299 176.300 -0.046 0.000 1.118 108 D CA -0.368 53.609 54.000 -0.038 0.000 0.844 108 D CB 0.516 41.290 40.800 -0.043 0.000 1.059 108 D HN 0.009 nan 8.370 nan 0.000 0.493 109 I N 4.206 124.746 120.570 -0.051 0.000 2.567 109 I HA -0.202 3.970 4.170 0.003 0.000 0.257 109 I C 1.707 177.746 176.117 -0.130 0.000 1.184 109 I CA 1.023 62.277 61.300 -0.078 0.000 1.451 109 I CB 0.324 38.260 38.000 -0.107 0.000 1.089 109 I HN 0.351 nan 8.210 nan 0.000 0.441 110 V N 0.400 120.245 119.914 -0.116 0.000 2.379 110 V HA -0.212 3.910 4.120 0.003 0.000 0.245 110 V C 2.519 178.536 176.094 -0.130 0.000 1.044 110 V CA 1.813 64.031 62.300 -0.136 0.000 1.036 110 V CB -0.691 31.070 31.823 -0.104 0.000 0.664 110 V HN 0.366 nan 8.190 nan 0.000 0.453 111 R N -0.187 120.255 120.500 -0.098 0.000 2.148 111 R HA -0.135 4.207 4.340 0.003 0.000 0.227 111 R C 2.313 178.550 176.300 -0.105 0.000 1.103 111 R CA 1.277 57.320 56.100 -0.094 0.000 0.983 111 R CB -0.184 30.073 30.300 -0.072 0.000 0.874 111 R HN 0.645 nan 8.270 nan 0.000 0.451 112 E N 1.199 121.348 120.200 -0.085 0.000 2.028 112 E HA -0.225 4.127 4.350 0.003 0.000 0.191 112 E C 2.073 178.639 176.600 -0.056 0.000 0.988 112 E CA 0.938 57.315 56.400 -0.039 0.000 0.799 112 E CB 0.059 29.790 29.700 0.052 0.000 0.755 112 E HN 0.153 nan 8.360 nan 0.000 0.447 113 R N 0.582 120.971 120.500 -0.185 0.000 2.091 113 R HA -0.195 4.147 4.340 0.003 0.000 0.238 113 R C 2.137 178.318 176.300 -0.198 0.000 1.136 113 R CA 2.065 57.941 56.100 -0.373 0.000 0.959 113 R CB -0.060 29.811 30.300 -0.715 0.000 0.856 113 R HN 0.258 nan 8.270 nan 0.000 0.437 114 E N -0.243 119.856 120.200 -0.169 0.000 2.058 114 E HA -0.212 4.140 4.350 0.003 0.000 0.194 114 E C 1.998 178.511 176.600 -0.145 0.000 0.997 114 E CA 1.327 57.649 56.400 -0.129 0.000 0.801 114 E CB -0.170 29.463 29.700 -0.111 0.000 0.746 114 E HN 0.488 nan 8.360 nan 0.000 0.450 115 A N 1.000 123.695 122.820 -0.208 0.000 1.877 115 A HA -0.159 4.163 4.320 0.003 0.000 0.216 115 A C 2.546 179.900 177.584 -0.382 0.000 1.186 115 A CA 1.299 53.080 52.037 -0.427 0.000 0.620 115 A CB -0.838 17.873 19.000 -0.481 0.000 0.822 115 A HN 0.119 nan 8.150 nan 0.000 0.443 116 V N 0.030 119.874 119.914 -0.117 0.000 2.250 116 V HA -0.284 3.838 4.120 0.003 0.000 0.250 116 V C 2.810 178.974 176.094 0.116 0.000 1.060 116 V CA 2.297 64.650 62.300 0.087 0.000 1.030 116 V CB -1.512 30.446 31.823 0.226 0.000 0.643 116 V HN 0.634 nan 8.190 nan 0.000 0.445 117 G N -1.870 106.966 108.800 0.059 0.000 2.408 117 G HA2 -0.305 3.657 3.960 0.003 0.000 0.217 117 G HA3 -0.305 3.657 3.960 0.003 0.000 0.217 117 G C 1.512 176.484 174.900 0.120 0.000 1.150 117 G CA 0.926 46.082 45.100 0.094 0.000 0.776 117 G HN 0.541 nan 8.290 nan 0.000 0.542 118 Q N -0.830 119.003 119.800 0.054 0.000 2.002 118 Q HA -0.143 4.199 4.340 0.003 0.000 0.204 118 Q C 2.325 178.490 176.000 0.274 0.000 0.988 118 Q CA 1.471 57.334 55.803 0.100 0.000 0.843 118 Q CB -0.233 28.502 28.738 -0.005 0.000 0.908 118 Q HN 0.401 nan 8.270 nan 0.000 0.420 119 F N -0.244 119.768 119.950 0.103 0.000 2.146 119 F HA -0.152 4.377 4.527 0.003 0.000 0.298 119 F C 2.129 178.002 175.800 0.121 0.000 1.096 119 F CA 0.540 58.614 58.000 0.123 0.000 1.275 119 F CB -1.241 37.861 39.000 0.171 0.000 1.008 119 F HN 0.174 nan 8.300 nan 0.000 0.480 120 F N 1.889 121.922 119.950 0.139 0.000 2.091 120 F HA -0.270 4.258 4.527 0.003 0.000 0.299 120 F C 2.315 178.085 175.800 -0.050 0.000 1.103 120 F CA 2.152 60.082 58.000 -0.117 0.000 1.228 120 F CB -0.615 38.197 39.000 -0.313 0.000 0.984 120 F HN 0.166 nan 8.300 nan 0.000 0.477 121 E N -0.404 119.762 120.200 -0.056 0.000 2.268 121 E HA -0.164 4.188 4.350 0.003 0.000 0.195 121 E C 1.958 178.489 176.600 -0.115 0.000 0.995 121 E CA 1.190 57.512 56.400 -0.130 0.000 0.836 121 E CB -0.570 29.131 29.700 0.001 0.000 0.763 121 E HN 0.384 nan 8.360 nan 0.000 0.491 122 R N 0.355 120.836 120.500 -0.031 0.000 2.313 122 R HA 0.151 4.493 4.340 0.003 0.000 0.199 122 R C -0.111 176.154 176.300 -0.059 0.000 0.958 122 R CA -0.009 56.082 56.100 -0.016 0.000 1.047 122 R CB 0.087 30.416 30.300 0.049 0.000 0.955 122 R HN -0.038 nan 8.270 nan 0.000 0.481 123 R N 0.160 120.576 120.500 -0.141 0.000 3.267 123 R HA -0.108 4.234 4.340 0.003 0.000 0.254 123 R C -0.078 176.236 176.300 0.023 0.000 0.993 123 R CA 0.686 56.705 56.100 -0.134 0.000 0.670 123 R CB -2.941 27.271 30.300 -0.146 0.000 1.125 123 R HN 0.252 nan 8.270 nan 0.000 0.434 124 V N -1.933 118.043 119.914 0.104 0.000 3.032 124 V HA 0.048 4.170 4.120 0.003 0.000 0.307 124 V C 1.619 177.876 176.094 0.271 0.000 1.097 124 V CA 0.134 62.529 62.300 0.157 0.000 1.191 124 V CB 0.900 32.822 31.823 0.166 0.000 0.964 124 V HN 0.170 nan 8.190 nan 0.000 0.494 125 D N 2.494 123.005 120.400 0.185 0.000 2.269 125 D HA 0.235 4.877 4.640 0.003 0.000 0.208 125 D C 0.798 177.106 176.300 0.012 0.000 0.963 125 D CA 1.770 55.866 54.000 0.161 0.000 0.864 125 D CB 0.382 41.289 40.800 0.178 0.000 0.936 125 D HN 1.069 nan 8.370 nan 0.000 0.505 126 G N -0.730 108.028 108.800 -0.069 0.000 2.466 126 G HA2 0.466 4.428 3.960 0.003 0.000 0.291 126 G HA3 0.466 4.428 3.960 0.003 0.000 0.291 126 G C -1.903 172.895 174.900 -0.169 0.000 1.460 126 G CA -0.807 44.038 45.100 -0.425 0.000 0.791 126 G HN 0.018 nan 8.290 nan 0.000 0.505 127 L N 0.589 121.698 121.223 -0.191 0.000 2.365 127 L HA 0.574 4.916 4.340 0.003 0.000 0.273 127 L C -0.329 176.544 176.870 0.006 0.000 1.000 127 L CA -0.903 53.969 54.840 0.054 0.000 0.819 127 L CB 2.115 44.303 42.059 0.213 0.000 1.284 127 L HN 0.373 nan 8.230 nan 0.000 0.418 128 I N 4.260 124.855 120.570 0.042 0.000 2.315 128 I HA 0.264 4.436 4.170 0.003 0.000 0.291 128 I C -0.667 175.500 176.117 0.083 0.000 1.006 128 I CA -0.462 60.861 61.300 0.038 0.000 1.265 128 I CB 1.659 39.672 38.000 0.022 0.000 1.387 128 I HN 0.299 nan 8.210 nan 0.000 0.475 129 L N 7.375 128.638 121.223 0.067 0.000 2.356 129 L HA 0.716 5.058 4.340 0.003 0.000 0.277 129 L C -0.324 176.587 176.870 0.069 0.000 0.996 129 L CA -0.278 54.607 54.840 0.076 0.000 0.822 129 L CB 1.586 43.684 42.059 0.065 0.000 1.256 129 L HN 0.616 nan 8.230 nan 0.000 0.413 130 A N 6.808 129.675 122.820 0.079 0.000 2.412 130 A HA 0.759 5.081 4.320 0.003 0.000 0.334 130 A C -2.577 175.030 177.584 0.038 0.000 1.419 130 A CA -1.440 50.664 52.037 0.112 0.000 0.930 130 A CB -0.323 18.776 19.000 0.164 0.000 1.149 130 A HN 0.564 nan 8.150 nan 0.000 0.515 131 P HA 0.206 nan 4.420 nan 0.000 0.276 131 P C 0.222 177.583 177.300 0.102 0.000 1.235 131 P CA 0.192 63.313 63.100 0.034 0.000 0.772 131 P CB 1.085 32.647 31.700 -0.230 0.000 0.871 132 S N 1.300 117.101 115.700 0.169 0.000 2.596 132 S HA 0.038 4.510 4.470 0.003 0.000 0.260 132 S C 0.306 175.018 174.600 0.187 0.000 1.336 132 S CA -0.461 57.811 58.200 0.119 0.000 0.993 132 S CB 0.123 63.370 63.200 0.078 0.000 0.923 132 S HN 0.496 nan 8.310 nan 0.000 0.567 133 E N -0.044 120.219 120.200 0.105 0.000 2.289 133 E HA 0.480 4.832 4.350 0.003 0.000 0.278 133 E C 0.223 176.856 176.600 0.056 0.000 1.032 133 E CA -0.053 56.409 56.400 0.104 0.000 0.854 133 E CB 0.157 29.888 29.700 0.051 0.000 1.046 133 E HN 0.755 nan 8.360 nan 0.000 0.409 134 G N 3.307 112.138 108.800 0.051 0.000 2.362 134 G HA2 -0.090 3.872 3.960 0.003 0.000 0.288 134 G HA3 -0.090 3.872 3.960 0.003 0.000 0.288 134 G C -1.327 173.483 174.900 -0.149 0.000 1.305 134 G CA -0.866 44.196 45.100 -0.063 0.000 0.910 134 G HN 0.584 nan 8.290 nan 0.000 0.518 135 E N -0.706 119.394 120.200 -0.166 0.000 2.313 135 E HA 0.476 4.828 4.350 0.003 0.000 0.276 135 E C -0.100 176.370 176.600 -0.217 0.000 1.031 135 E CA -0.333 56.008 56.400 -0.098 0.000 0.857 135 E CB 0.455 30.144 29.700 -0.018 0.000 1.040 135 E HN 0.547 nan 8.360 nan 0.000 0.408 136 H N 1.946 121.060 119.070 0.073 0.000 2.581 136 H HA 0.156 4.713 4.556 0.003 0.000 0.275 136 H C 1.009 176.232 175.328 -0.175 0.000 1.126 136 H CA 0.747 56.778 56.048 -0.028 0.000 1.097 136 H CB 0.733 30.449 29.762 -0.076 0.000 1.626 136 H HN 0.730 nan 8.280 nan 0.000 0.565 137 D N 0.532 120.950 120.400 0.030 0.000 2.219 137 D HA -0.201 4.441 4.640 0.003 0.000 0.205 137 D C 1.747 178.034 176.300 -0.022 0.000 0.970 137 D CA 1.169 55.167 54.000 -0.004 0.000 0.851 137 D CB -0.810 40.009 40.800 0.030 0.000 0.943 137 D HN 0.673 nan 8.370 nan 0.000 0.488 138 Y N -0.165 120.131 120.300 -0.005 0.000 2.315 138 Y HA -0.011 4.541 4.550 0.003 0.000 0.288 138 Y C 2.033 177.923 175.900 -0.017 0.000 1.154 138 Y CA 0.819 58.907 58.100 -0.021 0.000 1.229 138 Y CB -0.461 37.977 38.460 -0.037 0.000 0.980 138 Y HN 0.216 nan 8.280 nan 0.000 0.540 139 L N 0.736 121.521 121.223 -0.730 0.000 2.093 139 L HA -0.142 4.200 4.340 0.003 0.000 0.208 139 L C 2.850 179.599 176.870 -0.202 0.000 1.085 139 L CA 1.903 56.431 54.840 -0.520 0.000 0.755 139 L CB -0.434 41.324 42.059 -0.502 0.000 0.904 139 L HN 0.306 nan 8.230 nan 0.000 0.435 140 R N -0.136 120.277 120.500 -0.145 0.000 2.193 140 R HA -0.081 4.261 4.340 0.003 0.000 0.213 140 R C 1.840 178.112 176.300 -0.048 0.000 1.055 140 R CA 1.555 57.611 56.100 -0.073 0.000 0.995 140 R CB -0.384 29.886 30.300 -0.050 0.000 0.893 140 R HN 0.334 nan 8.270 nan 0.000 0.459 141 T N -3.766 110.766 114.554 -0.036 0.000 3.001 141 T HA 0.221 4.573 4.350 0.003 0.000 0.251 141 T C 1.039 175.725 174.700 -0.024 0.000 1.040 141 T CA -0.049 62.041 62.100 -0.017 0.000 0.985 141 T CB 0.392 69.264 68.868 0.006 0.000 1.011 141 T HN 0.254 nan 8.240 nan 0.000 0.509 142 E N 0.320 120.500 120.200 -0.033 0.000 2.498 142 E HA 0.473 4.825 4.350 0.003 0.000 0.203 142 E C -0.363 176.113 176.600 -0.207 0.000 1.013 142 E CA -0.054 56.308 56.400 -0.063 0.000 0.927 142 E CB 0.488 30.197 29.700 0.015 0.000 1.012 142 E HN 0.512 nan 8.360 nan 0.000 0.482 143 L N 0.859 121.949 121.223 -0.222 0.000 2.370 143 L HA 0.510 4.852 4.340 0.003 0.000 0.266 143 L C -2.316 174.433 176.870 -0.201 0.000 1.002 143 L CA -2.589 52.015 54.840 -0.394 0.000 0.818 143 L CB 1.692 43.550 42.059 -0.335 0.000 1.325 143 L HN -0.147 nan 8.230 nan 0.000 0.418 144 P HA 0.023 nan 4.420 nan 0.000 0.267 144 P C -0.001 177.339 177.300 0.066 0.000 1.200 144 P CA -0.258 62.849 63.100 0.012 0.000 0.772 144 P CB 0.652 32.429 31.700 0.128 0.000 0.855 145 K N 1.018 121.453 120.400 0.057 0.000 2.442 145 K HA -0.088 4.233 4.320 0.003 0.000 0.198 145 K C 1.058 177.707 176.600 0.083 0.000 1.042 145 K CA 1.484 57.805 56.287 0.057 0.000 0.958 145 K CB -0.153 32.370 32.500 0.037 0.000 0.766 145 K HN 0.623 nan 8.250 nan 0.000 0.474 146 T N -2.417 112.210 114.554 0.123 0.000 3.060 146 T HA 0.064 4.416 4.350 0.003 0.000 0.249 146 T C 0.381 175.191 174.700 0.185 0.000 1.079 146 T CA -0.516 61.661 62.100 0.127 0.000 1.013 146 T CB -0.236 68.707 68.868 0.126 0.000 0.975 146 T HN 0.098 nan 8.240 nan 0.000 0.518 147 F N 5.309 125.300 119.950 0.069 0.000 2.466 147 F HA 0.360 4.888 4.527 0.002 0.000 0.363 147 F C -2.127 173.708 175.800 0.058 0.000 1.109 147 F CA -2.769 55.291 58.000 0.100 0.000 1.161 147 F CB 0.770 39.840 39.000 0.117 0.000 1.117 147 F HN -0.012 nan 8.300 nan 0.000 0.539 148 P HA 0.237 nan 4.420 nan 0.000 0.276 148 P C -0.868 176.186 177.300 -0.409 0.000 1.243 148 P CA 0.198 63.106 63.100 -0.319 0.000 0.768 148 P CB 1.139 32.694 31.700 -0.242 0.000 0.856 149 I N 3.521 123.972 120.570 -0.199 0.000 2.466 149 I HA 0.327 4.499 4.170 0.003 0.000 0.289 149 I C 0.034 176.106 176.117 -0.076 0.000 1.026 149 I CA -1.176 60.050 61.300 -0.123 0.000 1.078 149 I CB 2.511 40.487 38.000 -0.039 0.000 1.249 149 I HN 0.122 nan 8.210 nan 0.000 0.429 150 V N 4.649 124.526 119.914 -0.061 0.000 2.495 150 V HA 0.905 5.027 4.120 0.003 0.000 0.298 150 V C -0.111 175.974 176.094 -0.014 0.000 1.031 150 V CA -0.222 62.057 62.300 -0.036 0.000 0.871 150 V CB 1.543 33.345 31.823 -0.036 0.000 0.988 150 V HN 0.791 nan 8.190 nan 0.000 0.432 151 A N 5.532 128.345 122.820 -0.012 0.000 2.304 151 A HA 0.860 5.182 4.320 0.003 0.000 0.301 151 A C 0.065 177.668 177.584 0.033 0.000 1.132 151 A CA 0.003 52.041 52.037 0.002 0.000 0.819 151 A CB 1.301 20.282 19.000 -0.032 0.000 1.094 151 A HN 2.165 nan 8.150 nan 0.000 0.492 152 V N 0.792 120.752 119.914 0.076 0.000 2.881 152 V HA 0.623 4.745 4.120 0.003 0.000 0.316 152 V C 0.878 177.074 176.094 0.169 0.000 1.070 152 V CA -0.044 62.326 62.300 0.117 0.000 0.976 152 V CB 1.188 33.093 31.823 0.136 0.000 1.038 152 V HN 1.265 nan 8.190 nan 0.000 0.446 153 N N 0.869 119.684 118.700 0.191 0.000 1.771 153 N HA -0.252 4.490 4.740 0.003 0.000 0.215 153 N C 0.304 175.876 175.510 0.104 0.000 0.901 153 N CA 1.935 55.115 53.050 0.217 0.000 4.070 153 N CB -0.517 38.199 38.487 0.383 0.000 0.698 153 N HN 0.863 nan 8.380 nan 0.000 0.274 154 R N 1.711 122.264 120.500 0.088 0.000 2.621 154 R HA 0.300 4.641 4.340 0.003 0.000 0.292 154 R C -0.824 175.473 176.300 -0.005 0.000 0.969 154 R CA -0.486 55.632 56.100 0.029 0.000 0.887 154 R CB 1.739 32.054 30.300 0.024 0.000 1.180 154 R HN 0.345 nan 8.270 nan 0.000 0.450 155 E N 2.866 123.056 120.200 -0.017 0.000 2.374 155 E HA 0.048 4.400 4.350 0.003 0.000 0.260 155 E C -0.243 176.310 176.600 -0.077 0.000 1.101 155 E CA -0.575 55.805 56.400 -0.033 0.000 0.907 155 E CB 0.708 30.398 29.700 -0.017 0.000 1.014 155 E HN 0.216 nan 8.360 nan 0.000 0.427 156 L N 1.359 122.528 121.223 -0.089 0.000 2.286 156 L HA 0.179 4.521 4.340 0.003 0.000 0.203 156 L C 1.069 177.903 176.870 -0.060 0.000 1.068 156 L CA 0.868 55.631 54.840 -0.127 0.000 0.811 156 L CB -1.166 40.816 42.059 -0.129 0.000 0.989 156 L HN 0.830 nan 8.230 nan 0.000 0.467 157 R N -0.595 119.882 120.500 -0.038 0.000 3.515 157 R HA -0.106 4.236 4.340 0.003 0.000 0.292 157 R C -0.768 175.521 176.300 -0.017 0.000 1.148 157 R CA 0.164 56.253 56.100 -0.018 0.000 0.786 157 R CB -1.457 28.840 30.300 -0.006 0.000 1.327 157 R HN 0.085 nan 8.270 nan 0.000 0.454 158 I N 0.694 121.249 120.570 -0.026 0.000 2.466 158 I HA 0.330 4.502 4.170 0.003 0.000 0.289 158 I C -1.965 174.139 176.117 -0.021 0.000 1.026 158 I CA -2.389 58.895 61.300 -0.026 0.000 1.078 158 I CB 1.750 39.725 38.000 -0.042 0.000 1.249 158 I HN -0.207 nan 8.210 nan 0.000 0.429 159 P HA 0.109 nan 4.420 nan 0.000 0.265 159 P C 0.939 178.233 177.300 -0.011 0.000 1.187 159 P CA 0.908 64.002 63.100 -0.010 0.000 0.766 159 P CB 0.590 32.286 31.700 -0.006 0.000 0.820 160 G N 1.177 109.972 108.800 -0.010 0.000 2.267 160 G HA2 -0.278 3.684 3.960 0.003 0.000 0.257 160 G HA3 -0.278 3.684 3.960 0.003 0.000 0.257 160 G C 0.212 175.102 174.900 -0.017 0.000 0.998 160 G CA 0.022 45.116 45.100 -0.009 0.000 0.620 160 G HN 0.674 nan 8.290 nan 0.000 0.529 161 C N 2.364 121.651 119.300 -0.022 0.000 2.415 161 C HA 0.665 5.127 4.460 0.003 0.000 0.369 161 C C 1.546 176.519 174.990 -0.027 0.000 1.279 161 C CA -0.163 58.837 59.018 -0.031 0.000 1.886 161 C CB 0.168 27.884 27.740 -0.039 0.000 2.468 161 C HN 0.797 nan 8.230 nan 0.000 0.553 162 G N 2.120 110.903 108.800 -0.029 0.000 2.634 162 G HA2 0.552 4.514 3.960 0.003 0.000 0.255 162 G HA3 0.552 4.514 3.960 0.003 0.000 0.255 162 G C -0.533 174.357 174.900 -0.017 0.000 1.205 162 G CA 0.062 45.149 45.100 -0.021 0.000 0.884 162 G HN 1.263 nan 8.290 nan 0.000 0.549 163 A N -0.542 122.274 122.820 -0.008 0.000 2.488 163 A HA 0.588 4.910 4.320 0.003 0.000 0.295 163 A C -1.093 176.497 177.584 0.010 0.000 1.045 163 A CA -0.448 51.589 52.037 -0.000 0.000 0.703 163 A CB 1.920 20.918 19.000 -0.002 0.000 1.271 163 A HN 1.121 nan 8.150 nan 0.000 0.400 164 V N 3.562 123.489 119.914 0.021 0.000 2.326 164 V HA 0.546 4.668 4.120 0.003 0.000 0.281 164 V C -0.372 175.752 176.094 0.050 0.000 1.015 164 V CA -0.110 62.207 62.300 0.028 0.000 0.823 164 V CB 0.485 32.321 31.823 0.021 0.000 1.009 164 V HN 0.738 nan 8.190 nan 0.000 0.436 165 L N 2.555 123.808 121.223 0.049 0.000 2.333 165 L HA 0.671 5.013 4.340 0.003 0.000 0.263 165 L C 0.290 177.203 176.870 0.071 0.000 1.014 165 L CA -0.508 54.371 54.840 0.065 0.000 0.820 165 L CB 2.326 44.411 42.059 0.044 0.000 1.352 165 L HN 0.451 nan 8.230 nan 0.000 0.421 166 S N -0.175 115.581 115.700 0.093 0.000 2.652 166 S HA 0.151 4.623 4.470 0.003 0.000 0.270 166 S C -0.223 174.433 174.600 0.093 0.000 1.243 166 S CA -0.662 57.602 58.200 0.107 0.000 0.999 166 S CB 0.907 64.205 63.200 0.163 0.000 0.973 166 S HN 0.654 nan 8.310 nan 0.000 0.544 167 E N 1.849 122.108 120.200 0.098 0.000 1.802 167 E HA 0.148 4.500 4.350 0.003 0.000 0.265 167 E C -0.057 176.626 176.600 0.139 0.000 1.168 167 E CA -0.313 56.141 56.400 0.090 0.000 1.033 167 E CB -0.113 29.626 29.700 0.064 0.000 1.095 167 E HN 0.377 nan 8.360 nan 0.000 0.436 168 N N 2.142 120.920 118.700 0.130 0.000 2.251 168 N HA -0.100 4.642 4.740 0.003 0.000 0.181 168 N C 1.706 177.331 175.510 0.191 0.000 1.019 168 N CA 0.886 54.046 53.050 0.184 0.000 0.862 168 N CB -0.072 38.420 38.487 0.008 0.000 0.992 168 N HN 0.245 nan 8.380 nan 0.000 0.429 169 V N 2.152 122.129 119.914 0.104 0.000 2.214 169 V HA -0.272 3.850 4.120 0.003 0.000 0.247 169 V C 2.604 178.759 176.094 0.101 0.000 1.051 169 V CA 1.817 64.172 62.300 0.091 0.000 1.003 169 V CB -0.663 31.193 31.823 0.055 0.000 0.635 169 V HN 0.289 nan 8.190 nan 0.000 0.447 170 R N 0.260 120.804 120.500 0.075 0.000 2.103 170 R HA -0.191 4.151 4.340 0.003 0.000 0.242 170 R C 2.333 178.653 176.300 0.032 0.000 1.142 170 R CA 2.001 58.126 56.100 0.043 0.000 0.960 170 R CB -0.816 29.502 30.300 0.031 0.000 0.858 170 R HN 0.609 nan 8.270 nan 0.000 0.439 171 G N -0.419 108.427 108.800 0.077 0.000 2.404 171 G HA2 -0.225 3.737 3.960 0.003 0.000 0.215 171 G HA3 -0.225 3.737 3.960 0.003 0.000 0.215 171 G C 1.486 176.373 174.900 -0.022 0.000 1.174 171 G CA 0.661 45.754 45.100 -0.012 0.000 0.780 171 G HN 0.473 nan 8.290 nan 0.000 0.537 172 A N 0.470 123.423 122.820 0.222 0.000 1.972 172 A HA 0.002 4.324 4.320 0.003 0.000 0.219 172 A C 2.301 179.951 177.584 0.111 0.000 1.169 172 A CA 1.794 53.985 52.037 0.256 0.000 0.635 172 A CB -0.384 18.840 19.000 0.374 0.000 0.810 172 A HN 0.369 nan 8.150 nan 0.000 0.446 173 R N -0.924 119.610 120.500 0.057 0.000 2.115 173 R HA -0.077 4.265 4.340 0.003 0.000 0.226 173 R C 1.969 178.219 176.300 -0.083 0.000 1.100 173 R CA 1.728 57.830 56.100 0.004 0.000 0.980 173 R CB -0.391 29.908 30.300 -0.001 0.000 0.875 173 R HN 0.469 nan 8.270 nan 0.000 0.445 174 T N 0.525 114.985 114.554 -0.157 0.000 2.777 174 T HA -0.065 4.287 4.350 0.003 0.000 0.266 174 T C 1.786 176.146 174.700 -0.568 0.000 1.040 174 T CA 1.315 63.214 62.100 -0.335 0.000 1.141 174 T CB -0.206 68.433 68.868 -0.383 0.000 0.868 174 T HN 0.420 nan 8.240 nan 0.000 0.444 175 A N 0.861 123.371 122.820 -0.518 0.000 1.930 175 A HA -0.019 4.303 4.320 0.003 0.000 0.217 175 A C 2.545 180.081 177.584 -0.080 0.000 1.175 175 A CA 1.189 52.960 52.037 -0.443 0.000 0.627 175 A CB -0.884 18.073 19.000 -0.072 0.000 0.815 175 A HN 0.358 nan 8.150 nan 0.000 0.443 176 V N 0.281 120.196 119.914 0.002 0.000 2.453 176 V HA -0.222 3.900 4.120 0.003 0.000 0.247 176 V C 2.316 178.438 176.094 0.047 0.000 1.048 176 V CA 2.030 64.386 62.300 0.093 0.000 1.049 176 V CB -0.821 31.095 31.823 0.156 0.000 0.672 176 V HN 0.639 nan 8.190 nan 0.000 0.457 177 E N -0.581 119.609 120.200 -0.018 0.000 2.110 177 E HA -0.282 4.070 4.350 0.003 0.000 0.193 177 E C 2.086 178.695 176.600 0.015 0.000 0.988 177 E CA 1.736 58.123 56.400 -0.021 0.000 0.804 177 E CB -0.319 29.348 29.700 -0.054 0.000 0.745 177 E HN 0.768 nan 8.360 nan 0.000 0.458 178 Y N 1.528 121.760 120.300 -0.114 0.000 2.165 178 Y HA -0.216 4.336 4.550 0.003 0.000 0.286 178 Y C 1.970 177.910 175.900 0.066 0.000 1.155 178 Y CA 1.430 59.520 58.100 -0.017 0.000 1.164 178 Y CB -0.130 38.341 38.460 0.017 0.000 0.978 178 Y HN -0.059 nan 8.280 nan 0.000 0.513 179 L N -0.566 120.770 121.223 0.189 0.000 2.217 179 L HA -0.173 4.169 4.340 0.003 0.000 0.211 179 L C 2.287 179.225 176.870 0.114 0.000 1.107 179 L CA 0.981 55.915 54.840 0.157 0.000 0.783 179 L CB -0.358 41.795 42.059 0.157 0.000 0.919 179 L HN 0.308 nan 8.230 nan 0.000 0.442 180 I N -0.250 120.349 120.570 0.048 0.000 2.233 180 I HA -0.231 3.941 4.170 0.003 0.000 0.243 180 I C 2.709 178.802 176.117 -0.040 0.000 1.093 180 I CA 1.124 62.434 61.300 0.018 0.000 1.380 180 I CB -0.323 37.677 38.000 0.001 0.000 1.067 180 I HN 0.152 nan 8.210 nan 0.000 0.413 181 A N 0.401 123.175 122.820 -0.078 0.000 2.024 181 A HA -0.200 4.122 4.320 0.003 0.000 0.220 181 A C 2.253 179.744 177.584 -0.156 0.000 1.164 181 A CA 1.472 53.442 52.037 -0.112 0.000 0.643 181 A CB -0.597 18.332 19.000 -0.117 0.000 0.806 181 A HN 0.350 nan 8.150 nan 0.000 0.451 182 R N -1.707 118.677 120.500 -0.193 0.000 2.313 182 R HA 0.196 4.538 4.340 0.003 0.000 0.199 182 R C 1.187 177.352 176.300 -0.224 0.000 0.958 182 R CA 0.580 56.558 56.100 -0.204 0.000 1.047 182 R CB -0.023 30.167 30.300 -0.184 0.000 0.955 182 R HN 0.690 nan 8.270 nan 0.000 0.481 183 G N 0.313 109.005 108.800 -0.180 0.000 2.159 183 G HA2 -0.208 3.754 3.960 0.003 0.000 0.227 183 G HA3 -0.208 3.754 3.960 0.003 0.000 0.227 183 G C -0.289 174.457 174.900 -0.256 0.000 0.986 183 G CA -0.527 44.451 45.100 -0.203 0.000 0.651 183 G HN 0.361 nan 8.290 nan 0.000 0.523 184 H N 0.757 119.792 119.070 -0.059 0.000 2.610 184 H HA 0.443 5.001 4.556 0.003 0.000 0.336 184 H C 1.516 176.815 175.328 -0.047 0.000 1.087 184 H CA 1.069 57.083 56.048 -0.057 0.000 1.405 184 H CB 1.548 31.277 29.762 -0.055 0.000 1.460 184 H HN 0.413 nan 8.280 nan 0.000 0.538 185 T N -0.032 114.556 114.554 0.056 0.000 3.028 185 T HA 0.111 4.463 4.350 0.003 0.000 0.250 185 T C 0.899 175.596 174.700 -0.005 0.000 0.979 185 T CA -0.317 61.809 62.100 0.044 0.000 1.004 185 T CB 0.487 69.386 68.868 0.051 0.000 1.120 185 T HN 0.337 nan 8.240 nan 0.000 0.482 186 R N 1.557 121.984 120.500 -0.123 0.000 2.429 186 R HA 0.560 4.902 4.340 0.003 0.000 0.302 186 R C -0.917 174.994 176.300 -0.647 0.000 1.268 186 R CA -0.028 55.723 56.100 -0.581 0.000 1.090 186 R CB -0.142 29.913 30.300 -0.407 0.000 1.102 186 R HN 0.482 nan 8.270 nan 0.000 0.522 187 I N 1.122 121.344 120.570 -0.581 0.000 2.465 187 I HA 0.434 4.606 4.170 0.003 0.000 0.291 187 I C 0.560 176.651 176.117 -0.043 0.000 1.014 187 I CA -0.743 60.434 61.300 -0.205 0.000 1.093 187 I CB 2.267 40.320 38.000 0.088 0.000 1.267 187 I HN 0.505 nan 8.210 nan 0.000 0.431 188 G N 3.666 112.387 108.800 -0.133 0.000 2.685 188 G HA2 0.863 4.825 3.960 0.003 0.000 0.298 188 G HA3 0.863 4.825 3.960 0.003 0.000 0.298 188 G C -1.638 173.040 174.900 -0.370 0.000 1.277 188 G CA -0.713 44.310 45.100 -0.128 0.000 0.986 188 G HN 0.740 nan 8.290 nan 0.000 0.487 189 A N 0.061 122.603 122.820 -0.463 0.000 2.393 189 A HA 0.694 5.016 4.320 0.003 0.000 0.306 189 A C -1.118 176.333 177.584 -0.221 0.000 1.050 189 A CA -0.501 51.250 52.037 -0.477 0.000 0.724 189 A CB 1.300 19.799 19.000 -0.836 0.000 1.248 189 A HN 0.505 nan 8.150 nan 0.000 0.424 190 I N 3.749 124.235 120.570 -0.141 0.000 2.382 190 I HA 0.481 4.653 4.170 0.003 0.000 0.286 190 I C 0.186 176.257 176.117 -0.077 0.000 1.002 190 I CA -0.530 60.722 61.300 -0.081 0.000 1.135 190 I CB 0.661 38.635 38.000 -0.044 0.000 1.288 190 I HN 0.552 nan 8.210 nan 0.000 0.448 191 V N 2.984 122.852 119.914 -0.076 0.000 3.181 191 V HA 1.024 5.146 4.120 0.003 0.000 0.314 191 V C 0.461 176.515 176.094 -0.066 0.000 1.173 191 V CA -0.661 61.590 62.300 -0.082 0.000 1.052 191 V CB 1.275 33.043 31.823 -0.092 0.000 1.123 191 V HN 0.686 nan 8.190 nan 0.000 0.454 192 G N -0.283 108.471 108.800 -0.076 0.000 2.535 192 G HA2 0.377 4.339 3.960 0.003 0.000 0.282 192 G HA3 0.377 4.339 3.960 0.003 0.000 0.282 192 G C 0.265 175.140 174.900 -0.043 0.000 1.350 192 G CA 0.071 45.136 45.100 -0.059 0.000 1.039 192 G HN 1.528 nan 8.290 nan 0.000 0.509 193 S N -0.628 115.054 115.700 -0.030 0.000 3.545 193 S HA 0.062 4.534 4.470 0.003 0.000 0.421 193 S C 1.815 176.403 174.600 -0.020 0.000 1.160 193 S CA 0.495 58.684 58.200 -0.019 0.000 1.002 193 S CB -0.156 63.038 63.200 -0.009 0.000 0.703 193 S HN 1.329 nan 8.310 nan 0.000 0.505 194 A N 5.405 128.216 122.820 -0.015 0.000 1.986 194 A HA -0.006 4.316 4.320 0.003 0.000 0.220 194 A C 2.240 179.819 177.584 -0.008 0.000 1.171 194 A CA 1.917 53.946 52.037 -0.013 0.000 0.640 194 A CB -1.327 17.669 19.000 -0.007 0.000 0.811 194 A HN 1.144 nan 8.150 nan 0.000 0.451 195 G N -0.472 108.327 108.800 -0.002 0.000 2.422 195 G HA2 0.110 4.072 3.960 0.003 0.000 0.218 195 G HA3 0.110 4.072 3.960 0.003 0.000 0.218 195 G C 0.753 175.656 174.900 0.006 0.000 1.140 195 G CA 0.217 45.321 45.100 0.006 0.000 0.775 195 G HN 0.459 nan 8.290 nan 0.000 0.545 196 L N 0.500 121.722 121.223 -0.001 0.000 2.499 196 L HA 0.023 4.365 4.340 0.003 0.000 0.281 196 L C 2.028 178.888 176.870 -0.017 0.000 1.234 196 L CA -0.279 54.559 54.840 -0.005 0.000 0.839 196 L CB 0.530 42.579 42.059 -0.017 0.000 1.104 196 L HN 0.127 nan 8.230 nan 0.000 0.500 197 M N 1.093 120.684 119.600 -0.014 0.000 2.117 197 M HA -0.193 4.289 4.480 0.003 0.000 0.262 197 M C 2.168 178.439 176.300 -0.049 0.000 1.065 197 M CA 2.509 57.797 55.300 -0.021 0.000 1.114 197 M CB -0.117 32.475 32.600 -0.013 0.000 1.361 197 M HN 1.014 nan 8.290 nan 0.000 0.408 198 T N -1.771 112.737 114.554 -0.076 0.000 2.674 198 T HA -0.093 4.259 4.350 0.003 0.000 0.265 198 T C 1.809 176.409 174.700 -0.165 0.000 1.039 198 T CA 1.857 63.871 62.100 -0.144 0.000 1.150 198 T CB -0.860 67.893 68.868 -0.191 0.000 0.864 198 T HN 0.433 nan 8.240 nan 0.000 0.427 199 S N 1.441 117.065 115.700 -0.127 0.000 2.374 199 S HA -0.103 4.369 4.470 0.003 0.000 0.227 199 S C 2.202 176.758 174.600 -0.074 0.000 1.037 199 S CA 1.482 59.615 58.200 -0.111 0.000 1.024 199 S CB -0.404 62.752 63.200 -0.073 0.000 0.861 199 S HN 0.468 nan 8.310 nan 0.000 0.456 200 R N 1.063 121.534 120.500 -0.048 0.000 2.062 200 R HA -0.024 4.318 4.340 0.003 0.000 0.231 200 R C 2.351 178.645 176.300 -0.011 0.000 1.136 200 R CA 1.515 57.604 56.100 -0.018 0.000 0.948 200 R CB -0.206 30.089 30.300 -0.009 0.000 0.845 200 R HN 0.482 nan 8.270 nan 0.000 0.430 201 E N -0.500 119.685 120.200 -0.025 0.000 2.110 201 E HA -0.189 4.163 4.350 0.003 0.000 0.193 201 E C 2.123 178.721 176.600 -0.004 0.000 0.988 201 E CA 1.034 57.428 56.400 -0.009 0.000 0.804 201 E CB 0.001 29.692 29.700 -0.014 0.000 0.745 201 E HN 0.264 nan 8.360 nan 0.000 0.458 202 R N 0.207 120.665 120.500 -0.070 0.000 2.092 202 R HA -0.087 4.255 4.340 0.003 0.000 0.231 202 R C 2.297 178.631 176.300 0.056 0.000 1.119 202 R CA 0.559 56.623 56.100 -0.059 0.000 0.970 202 R CB -0.183 29.936 30.300 -0.301 0.000 0.864 202 R HN 0.080 nan 8.270 nan 0.000 0.440 203 L N 1.541 122.785 121.223 0.035 0.000 2.056 203 L HA -0.149 4.193 4.340 0.003 0.000 0.207 203 L C 2.254 179.241 176.870 0.194 0.000 1.078 203 L CA 1.766 56.671 54.840 0.107 0.000 0.749 203 L CB -0.360 41.731 42.059 0.053 0.000 0.901 203 L HN 0.005 nan 8.230 nan 0.000 0.433 204 K N -0.978 119.491 120.400 0.114 0.000 2.063 204 K HA -0.169 4.153 4.320 0.003 0.000 0.208 204 K C 1.952 178.611 176.600 0.099 0.000 1.048 204 K CA 1.511 57.855 56.287 0.095 0.000 0.928 204 K CB -0.551 31.982 32.500 0.056 0.000 0.713 204 K HN 0.458 nan 8.250 nan 0.000 0.442 205 G N 0.555 109.425 108.800 0.117 0.000 2.408 205 G HA2 -0.273 3.689 3.960 0.003 0.000 0.217 205 G HA3 -0.273 3.689 3.960 0.003 0.000 0.217 205 G C 1.294 176.274 174.900 0.133 0.000 1.150 205 G CA 0.648 45.814 45.100 0.111 0.000 0.776 205 G HN 0.427 nan 8.290 nan 0.000 0.542 206 F N 1.850 121.832 119.950 0.052 0.000 2.069 206 F HA -0.076 4.453 4.527 0.003 0.000 0.298 206 F C 2.827 178.658 175.800 0.051 0.000 1.113 206 F CA 1.843 59.876 58.000 0.055 0.000 1.214 206 F CB -0.220 38.819 39.000 0.064 0.000 0.978 206 F HN 0.007 nan 8.300 nan 0.000 0.474 207 R N 0.337 120.792 120.500 -0.075 0.000 2.075 207 R HA -0.079 4.263 4.340 0.003 0.000 0.232 207 R C 2.510 178.722 176.300 -0.146 0.000 1.126 207 R CA 1.199 57.190 56.100 -0.183 0.000 0.963 207 R CB -1.024 29.283 30.300 0.012 0.000 0.858 207 R HN 0.424 nan 8.270 nan 0.000 0.435 208 A N 1.521 124.304 122.820 -0.062 0.000 1.940 208 A HA -0.177 4.145 4.320 0.003 0.000 0.219 208 A C 2.387 179.924 177.584 -0.078 0.000 1.176 208 A CA 1.862 53.868 52.037 -0.051 0.000 0.631 208 A CB -0.639 18.351 19.000 -0.017 0.000 0.814 208 A HN 0.419 nan 8.150 nan 0.000 0.446 209 A N -0.760 121.999 122.820 -0.101 0.000 1.841 209 A HA -0.106 4.215 4.320 0.003 0.000 0.214 209 A C 2.199 179.703 177.584 -0.133 0.000 1.195 209 A CA 1.991 53.968 52.037 -0.099 0.000 0.611 209 A CB -0.531 18.420 19.000 -0.082 0.000 0.835 209 A HN 0.417 nan 8.150 nan 0.000 0.443 210 M N -0.281 119.175 119.600 -0.241 0.000 2.082 210 M HA -0.138 4.343 4.480 0.003 0.000 0.258 210 M C 2.464 178.692 176.300 -0.121 0.000 1.069 210 M CA 1.946 57.115 55.300 -0.218 0.000 1.102 210 M CB -1.706 30.661 32.600 -0.389 0.000 1.336 210 M HN 0.472 nan 8.290 nan 0.000 0.404 211 S N 0.050 115.680 115.700 -0.117 0.000 2.370 211 S HA -0.085 4.387 4.470 0.003 0.000 0.226 211 S C 1.896 176.467 174.600 -0.049 0.000 1.033 211 S CA 1.511 59.670 58.200 -0.068 0.000 1.011 211 S CB -0.129 63.036 63.200 -0.058 0.000 0.852 211 S HN 0.554 nan 8.310 nan 0.000 0.457 212 A N 0.131 122.920 122.820 -0.052 0.000 2.067 212 A HA 0.439 4.761 4.320 0.003 0.000 0.217 212 A C 2.029 179.594 177.584 -0.032 0.000 1.156 212 A CA 1.254 53.269 52.037 -0.037 0.000 0.683 212 A CB -0.547 18.432 19.000 -0.035 0.000 0.808 212 A HN 0.583 nan 8.150 nan 0.000 0.455 213 A N -1.682 121.115 122.820 -0.038 0.000 2.275 213 A HA 0.434 4.756 4.320 0.003 0.000 0.212 213 A C 1.672 179.244 177.584 -0.019 0.000 1.201 213 A CA 1.045 53.065 52.037 -0.028 0.000 0.843 213 A CB -0.742 18.240 19.000 -0.030 0.000 0.873 213 A HN 1.763 nan 8.150 nan 0.000 0.492 214 G N -0.822 107.965 108.800 -0.021 0.000 2.160 214 G HA2 -0.206 3.756 3.960 0.003 0.000 0.251 214 G HA3 -0.206 3.756 3.960 0.003 0.000 0.251 214 G C -0.053 174.848 174.900 0.001 0.000 1.008 214 G CA 0.354 45.447 45.100 -0.011 0.000 0.724 214 G HN 0.444 nan 8.290 nan 0.000 0.514 215 L N 1.631 122.854 121.223 0.000 0.000 2.264 215 L HA 0.412 4.754 4.340 0.003 0.000 0.289 215 L C -1.590 175.307 176.870 0.046 0.000 1.044 215 L CA -2.155 52.706 54.840 0.035 0.000 0.807 215 L CB 1.459 43.541 42.059 0.040 0.000 1.192 215 L HN -0.043 nan 8.230 nan 0.000 0.425 216 P HA 0.059 nan 4.420 nan 0.000 0.275 216 P C -0.782 176.587 177.300 0.115 0.000 1.227 216 P CA -0.163 62.965 63.100 0.046 0.000 0.781 216 P CB 1.672 33.380 31.700 0.014 0.000 0.906 217 V N 4.165 124.111 119.914 0.052 0.000 2.378 217 V HA 0.412 4.534 4.120 0.003 0.000 0.288 217 V C -0.106 175.892 176.094 -0.160 0.000 1.016 217 V CA -0.963 61.411 62.300 0.122 0.000 0.840 217 V CB 0.882 32.855 31.823 0.249 0.000 0.994 217 V HN 0.348 nan 8.190 nan 0.000 0.431 218 R N 4.819 124.909 120.500 -0.684 0.000 2.442 218 R HA 0.281 4.623 4.340 0.003 0.000 0.291 218 R C 1.338 177.460 176.300 -0.297 0.000 1.069 218 R CA -0.140 55.548 56.100 -0.685 0.000 1.022 218 R CB 0.599 30.147 30.300 -1.252 0.000 0.976 218 R HN 0.741 nan 8.270 nan 0.000 0.443 219 Q N 2.552 122.264 119.800 -0.147 0.000 2.112 219 Q HA -0.240 4.102 4.340 0.003 0.000 0.206 219 Q C 1.184 177.180 176.000 -0.006 0.000 0.987 219 Q CA 1.797 57.582 55.803 -0.030 0.000 0.858 219 Q CB 0.051 28.770 28.738 -0.031 0.000 0.905 219 Q HN 0.709 nan 8.270 nan 0.000 0.420 220 E N -1.248 118.909 120.200 -0.072 0.000 2.455 220 E HA -0.188 4.164 4.350 0.003 0.000 0.202 220 E C 1.007 177.714 176.600 0.179 0.000 1.045 220 E CA 0.634 57.040 56.400 0.010 0.000 0.872 220 E CB -0.339 29.345 29.700 -0.028 0.000 0.792 220 E HN 0.427 nan 8.360 nan 0.000 0.542 221 W N 1.004 122.322 121.300 0.031 0.000 2.942 221 W HA 0.281 4.943 4.660 0.003 0.000 0.263 221 W C 0.691 177.191 176.519 -0.032 0.000 1.296 221 W CA -0.780 56.578 57.345 0.022 0.000 1.504 221 W CB 0.163 29.668 29.460 0.074 0.000 1.096 221 W HN -0.089 nan 8.180 nan 0.000 0.639 222 I N 0.941 121.615 120.570 0.173 0.000 2.396 222 I HA 0.480 4.652 4.170 0.003 0.000 0.292 222 I C 0.274 176.407 176.117 0.026 0.000 0.999 222 I CA -0.773 60.551 61.300 0.041 0.000 1.310 222 I CB 0.310 38.339 38.000 0.049 0.000 1.404 222 I HN -0.238 nan 8.210 nan 0.000 0.496 223 A N 4.749 127.562 122.820 -0.012 0.000 2.449 223 A HA 0.897 5.219 4.320 0.003 0.000 0.302 223 A C -0.579 176.990 177.584 -0.024 0.000 1.048 223 A CA -0.444 51.589 52.037 -0.007 0.000 0.708 223 A CB 1.800 20.800 19.000 0.001 0.000 1.274 223 A HN 0.842 nan 8.150 nan 0.000 0.410 232 G N 2.411 111.201 108.800 -0.017 0.000 2.143 232 G HA2 -0.324 3.638 3.960 0.003 0.000 0.248 232 G HA3 -0.324 3.638 3.960 0.003 0.000 0.248 232 G C 0.596 175.493 174.900 -0.005 0.000 0.991 232 G CA 0.915 46.008 45.100 -0.013 0.000 0.689 232 G HN 0.475 nan 8.290 nan 0.000 0.522 233 R N 0.121 120.619 120.500 -0.004 0.000 2.073 233 R HA -0.097 4.245 4.340 0.003 0.000 0.234 233 R C 1.979 178.281 176.300 0.004 0.000 1.134 233 R CA 2.036 58.136 56.100 0.001 0.000 0.952 233 R CB -0.297 30.002 30.300 -0.002 0.000 0.850 233 R HN 0.356 nan 8.270 nan 0.000 0.433 234 D N -0.374 120.027 120.400 0.002 0.000 2.117 234 D HA -0.096 4.546 4.640 0.003 0.000 0.197 234 D C 1.766 178.071 176.300 0.008 0.000 0.987 234 D CA 1.559 55.562 54.000 0.005 0.000 0.829 234 D CB -0.606 40.196 40.800 0.002 0.000 0.961 234 D HN 0.520 nan 8.370 nan 0.000 0.460 235 G N 0.768 109.570 108.800 0.004 0.000 2.440 235 G HA2 -0.208 3.753 3.960 0.003 0.000 0.218 235 G HA3 -0.208 3.753 3.960 0.003 0.000 0.218 235 G C 1.709 176.616 174.900 0.011 0.000 1.154 235 G CA 1.361 46.465 45.100 0.006 0.000 0.767 235 G HN 0.409 nan 8.290 nan 0.000 0.552 236 A N 0.689 123.515 122.820 0.009 0.000 1.898 236 A HA 0.111 4.433 4.320 0.003 0.000 0.216 236 A C 2.397 179.993 177.584 0.020 0.000 1.181 236 A CA 1.145 53.190 52.037 0.013 0.000 0.620 236 A CB -0.350 18.658 19.000 0.013 0.000 0.819 236 A HN 0.359 nan 8.150 nan 0.000 0.442 237 I N -0.423 120.159 120.570 0.019 0.000 2.264 237 I HA -0.301 3.871 4.170 0.003 0.000 0.248 237 I C 2.586 178.720 176.117 0.028 0.000 1.111 237 I CA 1.982 63.295 61.300 0.022 0.000 1.382 237 I CB -0.226 37.785 38.000 0.018 0.000 1.060 237 I HN 0.435 nan 8.210 nan 0.000 0.418 238 K N 0.864 121.281 120.400 0.029 0.000 2.007 238 K HA -0.159 4.163 4.320 0.003 0.000 0.206 238 K C 2.176 178.810 176.600 0.056 0.000 1.047 238 K CA 1.674 57.983 56.287 0.037 0.000 0.937 238 K CB -0.129 32.389 32.500 0.031 0.000 0.718 238 K HN 0.241 nan 8.250 nan 0.000 0.438 239 V N 0.845 120.796 119.914 0.061 0.000 2.594 239 V HA -0.123 3.999 4.120 0.003 0.000 0.253 239 V C 1.663 177.811 176.094 0.090 0.000 1.069 239 V CA 1.458 63.818 62.300 0.100 0.000 1.082 239 V CB -0.329 31.559 31.823 0.109 0.000 0.680 239 V HN 0.291 nan 8.190 nan 0.000 0.469 240 L N 1.268 122.522 121.223 0.052 0.000 2.554 240 L HA 0.096 4.438 4.340 0.003 0.000 0.226 240 L C 2.017 178.916 176.870 0.048 0.000 1.137 240 L CA 1.149 56.013 54.840 0.039 0.000 0.863 240 L CB -0.368 41.705 42.059 0.023 0.000 0.985 240 L HN 0.620 nan 8.230 nan 0.000 0.451 241 T N -3.300 111.287 114.554 0.054 0.000 3.214 241 T HA 0.290 4.642 4.350 0.003 0.000 0.264 241 T C 0.831 175.570 174.700 0.065 0.000 1.012 241 T CA -0.181 61.950 62.100 0.051 0.000 0.901 241 T CB 0.053 68.945 68.868 0.040 0.000 1.070 241 T HN 0.140 nan 8.240 nan 0.000 0.561 245 R N -0.013 120.604 120.500 0.195 0.000 2.756 245 R HA 0.464 4.806 4.340 0.003 0.000 0.264 245 R C -2.303 173.951 176.300 -0.078 0.000 1.026 245 R CA -0.723 55.441 56.100 0.108 0.000 1.121 245 R CB -0.154 30.181 30.300 0.057 0.000 0.999 245 R HN -0.096 nan 8.270 nan 0.000 0.449 246 P HA 0.032 nan 4.420 nan 0.000 0.272 246 P C -0.053 177.103 177.300 -0.241 0.000 1.240 246 P CA -0.318 62.463 63.100 -0.530 0.000 0.791 246 P CB 0.898 32.217 31.700 -0.635 0.000 0.978 247 T N -2.908 111.535 114.554 -0.185 0.000 3.069 247 T HA 0.546 4.898 4.350 0.003 0.000 0.252 247 T C 0.490 175.073 174.700 -0.195 0.000 1.053 247 T CA -0.092 61.974 62.100 -0.057 0.000 0.964 247 T CB 0.015 68.974 68.868 0.150 0.000 1.005 247 T HN 0.579 nan 8.240 nan 0.000 0.532 248 A N 0.921 123.560 122.820 -0.301 0.000 2.572 248 A HA 0.750 5.071 4.320 0.003 0.000 0.295 248 A C -1.927 175.532 177.584 -0.208 0.000 1.072 248 A CA -0.776 51.032 52.037 -0.382 0.000 0.691 248 A CB 1.443 20.036 19.000 -0.678 0.000 1.291 248 A HN 0.183 nan 8.150 nan 0.000 0.404 249 L N 0.956 122.105 121.223 -0.124 0.000 2.401 249 L HA 0.613 4.955 4.340 0.003 0.000 0.266 249 L C -0.751 176.103 176.870 -0.026 0.000 0.991 249 L CA -0.510 54.281 54.840 -0.082 0.000 0.818 249 L CB 1.592 43.619 42.059 -0.053 0.000 1.321 249 L HN 0.785 nan 8.230 nan 0.000 0.413 250 L N 2.510 123.709 121.223 -0.040 0.000 2.292 250 L HA 0.753 5.095 4.340 0.003 0.000 0.284 250 L C 0.090 176.962 176.870 0.002 0.000 1.065 250 L CA 0.311 55.167 54.840 0.027 0.000 0.806 250 L CB 1.447 43.539 42.059 0.055 0.000 1.175 250 L HN 0.813 nan 8.230 nan 0.000 0.431 251 T N 0.374 114.968 114.554 0.068 0.000 2.856 251 T HA 0.403 4.755 4.350 0.003 0.000 0.283 251 T C 0.807 175.568 174.700 0.102 0.000 1.008 251 T CA -0.068 62.063 62.100 0.051 0.000 0.997 251 T CB 1.381 70.285 68.868 0.060 0.000 0.992 251 T HN 0.678 nan 8.240 nan 0.000 0.454 252 S N 0.805 116.512 115.700 0.012 0.000 2.558 252 S HA 0.314 4.786 4.470 0.003 0.000 0.217 252 S C 0.760 175.307 174.600 -0.089 0.000 0.975 252 S CA 0.113 58.261 58.200 -0.087 0.000 0.912 252 S CB -0.565 62.517 63.200 -0.196 0.000 0.776 252 S HN 1.303 nan 8.310 nan 0.000 0.526 253 S N -0.013 115.691 115.700 0.007 0.000 2.636 253 S HA 0.380 4.852 4.470 0.003 0.000 0.268 253 S C 0.439 175.086 174.600 0.078 0.000 1.159 253 S CA -0.242 57.981 58.200 0.040 0.000 0.815 253 S CB 0.188 63.332 63.200 -0.093 0.000 1.130 253 S HN 0.497 nan 8.310 nan 0.000 0.471 254 H N 0.411 119.525 119.070 0.073 0.000 2.456 254 H HA 0.177 4.735 4.556 0.003 0.000 0.296 254 H C 1.940 177.376 175.328 0.181 0.000 1.079 254 H CA 1.492 57.620 56.048 0.134 0.000 1.322 254 H CB -0.098 29.753 29.762 0.148 0.000 1.388 254 H HN 0.548 nan 8.280 nan 0.000 0.538 255 R N 0.548 120.776 120.500 -0.453 0.000 2.090 255 R HA 0.084 4.426 4.340 0.003 0.000 0.228 255 R C 1.879 178.126 176.300 -0.088 0.000 1.110 255 R CA 1.248 57.174 56.100 -0.290 0.000 0.973 255 R CB -0.082 30.005 30.300 -0.355 0.000 0.869 255 R HN 0.431 nan 8.270 nan 0.000 0.440 256 I N -0.267 120.264 120.570 -0.064 0.000 2.761 256 I HA -0.143 4.029 4.170 0.003 0.000 0.261 256 I C 1.572 177.708 176.117 0.032 0.000 1.198 256 I CA 0.925 62.214 61.300 -0.019 0.000 1.482 256 I CB 0.077 38.061 38.000 -0.028 0.000 1.100 256 I HN 0.172 nan 8.210 nan 0.000 0.445 257 T N 0.242 114.845 114.554 0.081 0.000 2.857 257 T HA -0.124 4.228 4.350 0.003 0.000 0.266 257 T C 1.677 176.483 174.700 0.177 0.000 1.048 257 T CA 1.162 63.351 62.100 0.149 0.000 1.139 257 T CB -0.146 68.843 68.868 0.202 0.000 0.874 257 T HN 0.414 nan 8.240 nan 0.000 0.455 258 E N 0.686 120.979 120.200 0.155 0.000 2.110 258 E HA -0.062 4.290 4.350 0.003 0.000 0.193 258 E C 2.540 179.145 176.600 0.007 0.000 0.988 258 E CA 0.942 57.368 56.400 0.043 0.000 0.804 258 E CB -0.335 29.357 29.700 -0.013 0.000 0.745 258 E HN 0.521 nan 8.360 nan 0.000 0.458 259 G N 1.169 109.975 108.800 0.010 0.000 2.408 259 G HA2 -0.193 3.769 3.960 0.003 0.000 0.217 259 G HA3 -0.193 3.769 3.960 0.003 0.000 0.217 259 G C 1.682 176.591 174.900 0.015 0.000 1.150 259 G CA 0.711 45.812 45.100 0.002 0.000 0.776 259 G HN 0.335 nan 8.290 nan 0.000 0.542 260 A N 0.379 123.219 122.820 0.033 0.000 1.968 260 A HA 0.155 4.477 4.320 0.003 0.000 0.217 260 A C 2.369 179.986 177.584 0.055 0.000 1.169 260 A CA 1.445 53.508 52.037 0.043 0.000 0.638 260 A CB -0.245 18.788 19.000 0.055 0.000 0.812 260 A HN 0.288 nan 8.150 nan 0.000 0.446 261 M N -0.670 118.963 119.600 0.054 0.000 2.254 261 M HA -0.097 4.385 4.480 0.003 0.000 0.265 261 M C 2.116 178.427 176.300 0.018 0.000 1.066 261 M CA 1.234 56.559 55.300 0.041 0.000 1.123 261 M CB -1.220 31.386 32.600 0.010 0.000 1.388 261 M HN 0.527 nan 8.290 nan 0.000 0.425 262 Q N -0.178 119.624 119.800 0.003 0.000 2.123 262 Q HA -0.031 4.311 4.340 0.003 0.000 0.199 262 Q C 2.247 178.252 176.000 0.009 0.000 0.966 262 Q CA 1.573 57.373 55.803 -0.006 0.000 0.845 262 Q CB -0.167 28.562 28.738 -0.015 0.000 0.907 262 Q HN 0.550 nan 8.270 nan 0.000 0.439 263 A N 0.863 123.693 122.820 0.017 0.000 1.877 263 A HA -0.188 4.134 4.320 0.003 0.000 0.216 263 A C 2.044 179.645 177.584 0.030 0.000 1.186 263 A CA 1.135 53.185 52.037 0.022 0.000 0.620 263 A CB -0.802 18.212 19.000 0.023 0.000 0.822 263 A HN 0.312 nan 8.150 nan 0.000 0.443 264 L N 0.457 121.706 121.223 0.043 0.000 2.013 264 L HA -0.265 4.077 4.340 0.003 0.000 0.212 264 L C 2.418 179.315 176.870 0.045 0.000 1.073 264 L CA 1.986 56.859 54.840 0.055 0.000 0.753 264 L CB -0.701 41.413 42.059 0.091 0.000 0.890 264 L HN 0.792 nan 8.230 nan 0.000 0.432 265 N N -1.097 117.625 118.700 0.038 0.000 2.336 265 N HA -0.055 4.687 4.740 0.003 0.000 0.189 265 N C 1.507 177.029 175.510 0.019 0.000 1.113 265 N CA 0.270 53.338 53.050 0.029 0.000 0.858 265 N CB 0.362 38.866 38.487 0.028 0.000 0.970 265 N HN 0.120 nan 8.380 nan 0.000 0.471 266 V N 1.328 121.252 119.914 0.017 0.000 2.427 266 V HA -0.094 4.028 4.120 0.003 0.000 0.248 266 V C 2.167 178.272 176.094 0.017 0.000 1.051 266 V CA 1.182 63.490 62.300 0.014 0.000 1.048 266 V CB -0.257 31.573 31.823 0.012 0.000 0.666 266 V HN 0.353 nan 8.190 nan 0.000 0.456 267 L N -0.159 121.078 121.223 0.022 0.000 2.567 267 L HA 0.335 4.677 4.340 0.003 0.000 0.225 267 L C 1.631 178.516 176.870 0.025 0.000 1.119 267 L CA 0.814 55.668 54.840 0.023 0.000 0.871 267 L CB -0.090 41.985 42.059 0.026 0.000 1.036 267 L HN 0.528 nan 8.230 nan 0.000 0.459 268 G N 0.781 109.597 108.800 0.026 0.000 2.137 268 G HA2 -0.248 3.714 3.960 0.003 0.000 0.237 268 G HA3 -0.248 3.714 3.960 0.003 0.000 0.237 268 G C 0.049 174.969 174.900 0.032 0.000 1.002 268 G CA -0.147 44.969 45.100 0.027 0.000 0.702 268 G HN 0.202 nan 8.290 nan 0.000 0.515 269 L N -0.632 120.614 121.223 0.038 0.000 2.360 269 L HA 0.673 5.015 4.340 0.003 0.000 0.271 269 L C 0.939 177.845 176.870 0.059 0.000 1.057 269 L CA -1.058 53.808 54.840 0.042 0.000 0.803 269 L CB 1.177 43.259 42.059 0.039 0.000 1.207 269 L HN 0.083 nan 8.230 nan 0.000 0.445 270 R N 1.168 121.701 120.500 0.054 0.000 2.229 270 R HA 0.234 4.576 4.340 0.003 0.000 0.332 270 R C -0.926 175.427 176.300 0.088 0.000 0.989 270 R CA -0.646 55.499 56.100 0.075 0.000 0.842 270 R CB 0.969 31.299 30.300 0.050 0.000 1.119 270 R HN 0.393 nan 8.270 nan 0.000 0.456 271 Y N 2.992 123.317 120.300 0.040 0.000 2.717 271 Y HA 0.119 4.671 4.550 0.003 0.000 0.330 271 Y C 1.127 177.058 175.900 0.051 0.000 1.217 271 Y CA 2.096 60.225 58.100 0.048 0.000 1.506 271 Y CB 0.320 38.818 38.460 0.063 0.000 1.268 271 Y HN 0.893 nan 8.280 nan 0.000 0.561 272 G N 4.566 112.929 108.800 -0.729 0.000 2.938 272 G HA2 -0.272 3.690 3.960 0.003 0.000 0.234 272 G HA3 -0.272 3.690 3.960 0.003 0.000 0.234 272 G C -1.516 173.262 174.900 -0.202 0.000 1.707 272 G CA -0.137 44.657 45.100 -0.510 0.000 1.299 272 G HN 0.518 nan 8.290 nan 0.000 0.515 273 P HA 0.106 nan 4.420 nan 0.000 0.218 273 P C 0.951 178.239 177.300 -0.021 0.000 1.148 273 P CA 1.907 64.982 63.100 -0.041 0.000 0.822 273 P CB -0.077 31.611 31.700 -0.019 0.000 0.784 274 D N -1.507 118.879 120.400 -0.023 0.000 2.323 274 D HA 0.077 4.719 4.640 0.003 0.000 0.218 274 D C 0.365 176.658 176.300 -0.013 0.000 0.973 274 D CA 0.785 54.782 54.000 -0.004 0.000 0.890 274 D CB 0.564 41.370 40.800 0.010 0.000 1.011 274 D HN 0.018 nan 8.370 nan 0.000 0.499 275 V N 1.270 121.161 119.914 -0.039 0.000 2.668 275 V HA 0.236 4.358 4.120 0.003 0.000 0.304 275 V C -0.488 175.528 176.094 -0.130 0.000 1.071 275 V CA -0.836 61.429 62.300 -0.057 0.000 0.894 275 V CB 2.948 34.767 31.823 -0.007 0.000 1.008 275 V HN -0.143 nan 8.190 nan 0.000 0.425 276 E N 3.549 123.644 120.200 -0.175 0.000 2.222 276 E HA 0.736 5.088 4.350 0.003 0.000 0.272 276 E C -1.253 175.321 176.600 -0.043 0.000 0.982 276 E CA -0.702 55.593 56.400 -0.176 0.000 0.842 276 E CB 2.590 32.196 29.700 -0.157 0.000 1.144 276 E HN 0.525 nan 8.360 nan 0.000 0.397 277 I N 1.840 122.489 120.570 0.132 0.000 2.533 277 I HA 0.257 4.429 4.170 0.003 0.000 0.290 277 I C -0.840 175.368 176.117 0.152 0.000 1.056 277 I CA -1.076 60.318 61.300 0.157 0.000 1.057 277 I CB 1.951 40.093 38.000 0.236 0.000 1.240 277 I HN 0.226 nan 8.210 nan 0.000 0.423 278 V N 2.062 122.046 119.914 0.118 0.000 2.555 278 V HA 0.831 4.953 4.120 0.003 0.000 0.302 278 V C -0.285 175.869 176.094 0.099 0.000 1.038 278 V CA -0.390 61.980 62.300 0.117 0.000 0.887 278 V CB 1.468 33.395 31.823 0.174 0.000 0.991 278 V HN 0.749 nan 8.190 nan 0.000 0.434 279 S N 3.275 119.008 115.700 0.056 0.000 2.599 279 S HA 0.799 5.271 4.470 0.003 0.000 0.287 279 S C -0.950 173.686 174.600 0.061 0.000 1.105 279 S CA -0.579 57.674 58.200 0.089 0.000 0.899 279 S CB 1.574 64.798 63.200 0.041 0.000 1.100 279 S HN 0.587 nan 8.310 nan 0.000 0.482 280 F N 2.365 122.319 119.950 0.007 0.000 2.382 280 F HA 0.404 4.933 4.527 0.003 0.000 0.331 280 F C 0.310 176.110 175.800 0.000 0.000 1.121 280 F CA 0.648 58.650 58.000 0.003 0.000 1.183 280 F CB 0.609 39.600 39.000 -0.015 0.000 1.207 280 F HN 0.609 nan 8.300 nan 0.000 0.555 281 D N 1.272 121.742 120.400 0.117 0.000 9.781 281 D HA -0.207 4.435 4.640 0.003 0.000 0.283 281 D C -1.311 174.948 176.300 -0.069 0.000 2.757 281 D CA -0.081 53.961 54.000 0.070 0.000 2.589 281 D CB -0.352 40.541 40.800 0.156 0.000 1.049 281 D HN 0.409 nan 8.370 nan 0.000 0.767 282 N N 2.613 121.251 118.700 -0.103 0.000 2.645 282 N HA 0.238 4.980 4.740 0.003 0.000 0.233 282 N C -0.722 174.663 175.510 -0.209 0.000 1.058 282 N CA -0.287 52.664 53.050 -0.165 0.000 0.942 282 N CB 0.296 38.701 38.487 -0.136 0.000 1.210 282 N HN 0.300 nan 8.380 nan 0.000 0.512 283 L N 4.370 125.389 121.223 -0.339 0.000 2.309 283 L HA 0.412 4.754 4.340 0.003 0.000 0.282 283 L C -1.158 175.400 176.870 -0.520 0.000 1.036 283 L CA -1.672 52.930 54.840 -0.397 0.000 0.806 283 L CB 1.473 43.232 42.059 -0.501 0.000 1.220 283 L HN 0.236 nan 8.230 nan 0.000 0.429 284 P HA -0.185 nan 4.420 nan 0.000 0.217 284 P C 1.503 178.290 177.300 -0.855 0.000 1.148 284 P CA 1.555 64.409 63.100 -0.410 0.000 0.834 284 P CB -0.001 31.603 31.700 -0.160 0.000 0.783 285 W N -1.657 119.199 121.300 -0.739 0.000 2.467 285 W HA 0.039 4.701 4.660 0.003 0.000 0.275 285 W C 1.447 177.521 176.519 -0.741 0.000 1.239 285 W CA 0.440 57.162 57.345 -1.039 0.000 1.266 285 W CB -1.632 27.598 29.460 -0.382 0.000 1.112 285 W HN -0.053 nan 8.180 nan 0.000 0.576 286 M N 1.624 120.485 119.600 -1.232 0.000 2.267 286 M HA -0.123 4.359 4.480 0.003 0.000 0.263 286 M C 2.354 178.265 176.300 -0.648 0.000 1.063 286 M CA 2.286 56.992 55.300 -0.990 0.000 1.090 286 M CB -0.470 31.538 32.600 -0.986 0.000 1.392 286 M HN 0.075 nan 8.290 nan 0.000 0.422 287 A N -0.972 121.393 122.820 -0.759 0.000 2.238 287 A HA 0.043 4.365 4.320 0.003 0.000 0.208 287 A C 1.162 178.653 177.584 -0.155 0.000 1.177 287 A CA 0.497 52.146 52.037 -0.646 0.000 0.804 287 A CB -0.593 18.004 19.000 -0.673 0.000 0.823 287 A HN 0.407 nan 8.150 nan 0.000 0.482 288 F N -0.830 119.059 119.950 -0.103 0.000 2.754 288 F HA 0.287 4.816 4.527 0.003 0.000 0.297 288 F C 0.605 176.411 175.800 0.009 0.000 1.122 288 F CA -1.205 56.786 58.000 -0.015 0.000 1.400 288 F CB -0.525 38.503 39.000 0.047 0.000 1.117 288 F HN 0.001 nan 8.300 nan 0.000 0.587 289 L N 0.364 121.668 121.223 0.135 0.000 2.466 289 L HA 0.174 4.516 4.340 0.003 0.000 0.257 289 L C -0.146 176.839 176.870 0.192 0.000 1.189 289 L CA -0.212 54.704 54.840 0.126 0.000 0.813 289 L CB 0.209 42.240 42.059 -0.046 0.000 1.118 289 L HN -0.010 nan 8.230 nan 0.000 0.471 290 D N 2.028 122.600 120.400 0.286 0.000 2.469 290 D HA 0.411 5.053 4.640 0.003 0.000 0.251 290 D C -2.427 174.028 176.300 0.258 0.000 1.173 290 D CA -1.240 52.898 54.000 0.232 0.000 0.882 290 D CB 1.257 42.147 40.800 0.151 0.000 1.129 290 D HN 0.267 nan 8.370 nan 0.000 0.549 291 P HA 0.304 nan 4.420 nan 0.000 0.274 291 P C -2.644 174.811 177.300 0.259 0.000 1.256 291 P CA -1.419 61.789 63.100 0.180 0.000 0.795 291 P CB -0.048 31.725 31.700 0.122 0.000 1.038 292 P HA 0.116 nan 4.420 nan 0.000 0.266 292 P C -0.196 177.170 177.300 0.110 0.000 1.195 292 P CA 0.228 63.349 63.100 0.036 0.000 0.768 292 P CB 0.226 31.900 31.700 -0.044 0.000 0.838 293 L N 6.672 127.899 121.223 0.007 0.000 2.325 293 L HA 0.272 4.614 4.340 0.003 0.000 0.284 293 L C -2.122 174.762 176.870 0.024 0.000 1.089 293 L CA -1.899 52.969 54.840 0.047 0.000 0.836 293 L CB 0.590 42.571 42.059 -0.130 0.000 1.184 293 L HN 0.243 nan 8.230 nan 0.000 0.444 294 P HA 0.158 nan 4.420 nan 0.000 0.276 294 P C -1.253 175.874 177.300 -0.289 0.000 1.235 294 P CA -0.143 62.771 63.100 -0.310 0.000 0.772 294 P CB 1.140 32.523 31.700 -0.529 0.000 0.871 295 V N 2.242 121.886 119.914 -0.449 0.000 2.914 295 V HA 0.576 4.698 4.120 0.003 0.000 0.314 295 V C -0.157 175.744 176.094 -0.322 0.000 1.084 295 V CA -1.214 60.908 62.300 -0.297 0.000 0.963 295 V CB 2.204 33.883 31.823 -0.239 0.000 1.025 295 V HN 0.375 nan 8.190 nan 0.000 0.432 296 V N 1.486 121.227 119.914 -0.288 0.000 2.328 296 V HA 0.522 4.644 4.120 0.003 0.000 0.278 296 V C -0.037 175.901 176.094 -0.261 0.000 1.021 296 V CA -0.095 62.006 62.300 -0.332 0.000 0.838 296 V CB 1.007 32.425 31.823 -0.675 0.000 0.999 296 V HN 1.100 nan 8.190 nan 0.000 0.447 297 E N 5.316 125.415 120.200 -0.169 0.000 2.289 297 E HA 0.324 4.676 4.350 0.003 0.000 0.278 297 E C -0.432 176.153 176.600 -0.025 0.000 1.032 297 E CA -0.438 55.905 56.400 -0.094 0.000 0.854 297 E CB 0.890 30.523 29.700 -0.111 0.000 1.046 297 E HN 0.836 nan 8.360 nan 0.000 0.409 298 Q N 4.078 123.910 119.800 0.054 0.000 2.222 298 Q HA 0.309 4.651 4.340 0.003 0.000 0.252 298 Q C -2.078 173.954 176.000 0.054 0.000 0.926 298 Q CA -2.089 53.782 55.803 0.114 0.000 0.899 298 Q CB 1.555 30.457 28.738 0.273 0.000 1.250 298 Q HN 0.452 nan 8.270 nan 0.000 0.441 299 P HA 0.034 nan 4.420 nan 0.000 0.225 299 P C 0.507 177.780 177.300 -0.046 0.000 1.830 299 P CA -0.047 63.048 63.100 -0.009 0.000 1.051 299 P CB -0.047 31.652 31.700 -0.002 0.000 1.929 300 T N -0.364 114.133 114.554 -0.094 0.000 2.777 300 T HA -0.146 4.206 4.350 0.003 0.000 0.266 300 T C 1.795 176.379 174.700 -0.194 0.000 1.040 300 T CA 0.882 62.837 62.100 -0.241 0.000 1.141 300 T CB -0.369 68.276 68.868 -0.371 0.000 0.868 300 T HN 0.122 nan 8.240 nan 0.000 0.444 301 R N 0.549 120.973 120.500 -0.128 0.000 2.092 301 R HA 0.120 4.461 4.340 0.003 0.000 0.231 301 R C 2.780 179.035 176.300 -0.076 0.000 1.119 301 R CA 1.287 57.329 56.100 -0.097 0.000 0.970 301 R CB -0.238 30.021 30.300 -0.070 0.000 0.864 301 R HN 0.276 nan 8.270 nan 0.000 0.440 302 R N 1.058 121.520 120.500 -0.063 0.000 2.090 302 R HA 0.003 4.345 4.340 0.003 0.000 0.228 302 R C 1.856 178.131 176.300 -0.042 0.000 1.110 302 R CA 1.174 57.248 56.100 -0.045 0.000 0.973 302 R CB -0.365 29.916 30.300 -0.032 0.000 0.869 302 R HN 0.155 nan 8.270 nan 0.000 0.440 303 I N -0.135 120.406 120.570 -0.049 0.000 2.151 303 I HA -0.253 3.919 4.170 0.003 0.000 0.243 303 I C 2.273 178.364 176.117 -0.044 0.000 1.080 303 I CA 1.779 63.057 61.300 -0.037 0.000 1.339 303 I CB -0.687 37.286 38.000 -0.045 0.000 1.039 303 I HN 0.444 nan 8.210 nan 0.000 0.409 304 G N -0.385 108.373 108.800 -0.070 0.000 2.421 304 G HA2 -0.311 3.651 3.960 0.003 0.000 0.216 304 G HA3 -0.311 3.651 3.960 0.003 0.000 0.216 304 G C 1.541 176.413 174.900 -0.047 0.000 1.171 304 G CA 0.816 45.883 45.100 -0.056 0.000 0.775 304 G HN 0.437 nan 8.290 nan 0.000 0.543 305 Q N -0.163 119.607 119.800 -0.050 0.000 2.020 305 Q HA -0.126 4.216 4.340 0.003 0.000 0.202 305 Q C 2.377 178.346 176.000 -0.051 0.000 0.982 305 Q CA 1.465 57.237 55.803 -0.053 0.000 0.838 305 Q CB -0.120 28.587 28.738 -0.052 0.000 0.899 305 Q HN 0.376 nan 8.270 nan 0.000 0.423 306 E N 0.227 120.405 120.200 -0.037 0.000 2.150 306 E HA -0.139 4.213 4.350 0.003 0.000 0.193 306 E C 1.813 178.399 176.600 -0.024 0.000 0.985 306 E CA 0.952 57.338 56.400 -0.024 0.000 0.814 306 E CB -0.178 29.515 29.700 -0.011 0.000 0.752 306 E HN 0.489 nan 8.360 nan 0.000 0.466 307 A N 1.123 123.926 122.820 -0.029 0.000 1.873 307 A HA -0.166 4.156 4.320 0.003 0.000 0.215 307 A C 2.198 179.746 177.584 -0.060 0.000 1.186 307 A CA 1.690 53.709 52.037 -0.029 0.000 0.616 307 A CB -0.397 18.593 19.000 -0.017 0.000 0.823 307 A HN 0.172 nan 8.150 nan 0.000 0.442 308 M N -0.096 119.458 119.600 -0.077 0.000 2.159 308 M HA -0.092 4.390 4.480 0.003 0.000 0.263 308 M C 2.021 178.222 176.300 -0.165 0.000 1.063 308 M CA 1.501 56.725 55.300 -0.128 0.000 1.110 308 M CB -0.581 31.949 32.600 -0.116 0.000 1.374 308 M HN 0.399 nan 8.290 nan 0.000 0.411 309 R N -1.139 119.288 120.500 -0.123 0.000 2.075 309 R HA -0.099 4.243 4.340 0.003 0.000 0.232 309 R C 2.350 178.595 176.300 -0.092 0.000 1.126 309 R CA 1.802 57.812 56.100 -0.148 0.000 0.963 309 R CB -0.509 29.755 30.300 -0.060 0.000 0.858 309 R HN 0.489 nan 8.270 nan 0.000 0.435 310 M N 0.553 120.149 119.600 -0.006 0.000 2.175 310 M HA -0.141 4.341 4.480 0.003 0.000 0.264 310 M C 1.961 178.250 176.300 -0.018 0.000 1.063 310 M CA 1.443 56.773 55.300 0.050 0.000 1.119 310 M CB 0.009 32.625 32.600 0.027 0.000 1.377 310 M HN 0.159 nan 8.290 nan 0.000 0.415 311 L N 0.930 122.098 121.223 -0.091 0.000 2.083 311 L HA -0.135 4.207 4.340 0.003 0.000 0.209 311 L C 2.049 178.808 176.870 -0.185 0.000 1.083 311 L CA 1.773 56.531 54.840 -0.138 0.000 0.752 311 L CB -0.510 41.446 42.059 -0.172 0.000 0.899 311 L HN 0.366 nan 8.230 nan 0.000 0.433 312 I N -1.459 118.949 120.570 -0.269 0.000 2.252 312 I HA -0.305 3.867 4.170 0.003 0.000 0.245 312 I C 2.411 178.411 176.117 -0.194 0.000 1.102 312 I CA 0.881 61.984 61.300 -0.328 0.000 1.385 312 I CB -0.546 37.205 38.000 -0.414 0.000 1.064 312 I HN 0.358 nan 8.210 nan 0.000 0.414 313 H N 0.298 119.333 119.070 -0.058 0.000 2.353 313 H HA -0.188 4.370 4.556 0.003 0.000 0.298 313 H C 2.350 177.662 175.328 -0.027 0.000 1.103 313 H CA 1.675 57.706 56.048 -0.029 0.000 1.293 313 H CB -0.397 29.347 29.762 -0.029 0.000 1.372 313 H HN 0.370 nan 8.280 nan 0.000 0.501 314 M N -0.380 119.259 119.600 0.065 0.000 2.175 314 M HA -0.087 4.395 4.480 0.003 0.000 0.264 314 M C 2.382 178.686 176.300 0.007 0.000 1.063 314 M CA 1.258 56.569 55.300 0.019 0.000 1.119 314 M CB -0.051 32.534 32.600 -0.025 0.000 1.377 314 M HN 0.102 nan 8.290 nan 0.000 0.415 315 I N -0.259 120.305 120.570 -0.010 0.000 2.333 315 I HA -0.189 3.983 4.170 0.003 0.000 0.246 315 I C 1.689 177.842 176.117 0.059 0.000 1.106 315 I CA 1.203 62.514 61.300 0.017 0.000 1.411 315 I CB -0.191 37.823 38.000 0.023 0.000 1.082 315 I HN 0.261 nan 8.210 nan 0.000 0.420 316 E N 0.792 121.033 120.200 0.068 0.000 2.502 316 E HA 0.095 4.447 4.350 0.003 0.000 0.194 316 E C 1.093 177.736 176.600 0.072 0.000 1.062 316 E CA 0.440 56.887 56.400 0.079 0.000 0.867 316 E CB 0.164 29.918 29.700 0.090 0.000 0.888 316 E HN 0.531 nan 8.360 nan 0.000 0.510 317 G N 2.321 111.162 108.800 0.068 0.000 2.246 317 G HA2 -0.315 3.647 3.960 0.003 0.000 0.273 317 G HA3 -0.315 3.647 3.960 0.003 0.000 0.273 317 G C 0.751 175.689 174.900 0.064 0.000 1.055 317 G CA 0.832 45.967 45.100 0.058 0.000 0.851 317 G HN 0.401 nan 8.290 nan 0.000 0.500 318 T N -3.170 111.446 114.554 0.103 0.000 3.085 318 T HA 0.608 4.960 4.350 0.003 0.000 0.264 318 T C 1.010 175.716 174.700 0.011 0.000 1.019 318 T CA 0.702 62.861 62.100 0.100 0.000 0.910 318 T CB 1.526 70.512 68.868 0.197 0.000 1.059 318 T HN 1.800 nan 8.240 nan 0.000 0.542 319 G N 0.476 109.285 108.800 0.014 0.000 2.506 319 G HA2 0.541 4.503 3.960 0.003 0.000 0.292 319 G HA3 0.541 4.503 3.960 0.003 0.000 0.292 319 G C -2.136 172.759 174.900 -0.007 0.000 1.425 319 G CA -0.922 44.132 45.100 -0.076 0.000 0.788 319 G HN 0.125 nan 8.290 nan 0.000 0.490 320 N N -0.521 118.161 118.700 -0.029 0.000 2.432 320 N HA 0.715 5.457 4.740 0.003 0.000 0.292 320 N C 0.235 175.742 175.510 -0.006 0.000 1.193 320 N CA 0.004 53.047 53.050 -0.011 0.000 0.878 320 N CB 1.825 40.301 38.487 -0.018 0.000 1.252 320 N HN 0.874 nan 8.380 nan 0.000 0.520 321 A N -0.039 122.777 122.820 -0.006 0.000 2.477 321 A HA 0.474 4.796 4.320 0.003 0.000 0.246 321 A C 0.456 178.034 177.584 -0.010 0.000 1.078 321 A CA 0.443 52.474 52.037 -0.010 0.000 0.770 321 A CB -0.067 18.924 19.000 -0.015 0.000 1.011 321 A HN 0.522 nan 8.150 nan 0.000 0.494 322 T N 0.314 114.863 114.554 -0.009 0.000 2.787 322 T HA 0.423 4.775 4.350 0.003 0.000 0.297 322 T C -1.099 173.598 174.700 -0.006 0.000 1.221 322 T CA -0.564 61.531 62.100 -0.008 0.000 1.006 322 T CB 1.269 70.131 68.868 -0.010 0.000 1.328 322 T HN 0.776 nan 8.240 nan 0.000 0.509 323 E N 2.098 122.296 120.200 -0.004 0.000 2.167 323 E HA 0.442 4.794 4.350 0.003 0.000 0.284 323 E C -0.995 175.607 176.600 0.003 0.000 1.016 323 E CA -0.354 56.047 56.400 0.000 0.000 0.817 323 E CB 0.761 30.462 29.700 0.001 0.000 1.080 323 E HN 0.499 nan 8.360 nan 0.000 0.397 324 M N 4.721 124.326 119.600 0.008 0.000 2.167 324 M HA 0.361 4.843 4.480 0.003 0.000 0.333 324 M C -0.792 175.519 176.300 0.017 0.000 1.030 324 M CA -0.795 54.511 55.300 0.010 0.000 0.963 324 M CB 1.141 33.747 32.600 0.009 0.000 1.589 324 M HN 0.320 nan 8.290 nan 0.000 0.431 325 R N 3.621 124.131 120.500 0.018 0.000 2.294 325 R HA 0.557 4.899 4.340 0.003 0.000 0.319 325 R C -1.312 175.004 176.300 0.027 0.000 0.984 325 R CA -0.811 55.305 56.100 0.026 0.000 0.861 325 R CB 1.153 31.468 30.300 0.026 0.000 1.104 325 R HN 0.485 nan 8.270 nan 0.000 0.451 326 L N 2.256 123.501 121.223 0.036 0.000 2.325 326 L HA 0.281 4.623 4.340 0.003 0.000 0.278 326 L C 0.505 177.398 176.870 0.038 0.000 1.023 326 L CA -0.442 54.417 54.840 0.031 0.000 0.811 326 L CB 1.597 43.675 42.059 0.031 0.000 1.249 326 L HN 0.495 nan 8.230 nan 0.000 0.431 327 Q N 1.845 121.660 119.800 0.026 0.000 2.311 327 Q HA 0.229 4.571 4.340 0.003 0.000 0.272 327 Q C -0.483 175.533 176.000 0.026 0.000 1.012 327 Q CA -0.182 55.635 55.803 0.023 0.000 0.891 327 Q CB 0.749 29.493 28.738 0.011 0.000 1.201 327 Q HN 0.773 nan 8.270 nan 0.000 0.391 328 T N 1.680 116.253 114.554 0.031 0.000 2.912 328 T HA 0.616 4.968 4.350 0.003 0.000 0.280 328 T C -0.265 174.432 174.700 -0.006 0.000 0.989 328 T CA -0.999 61.112 62.100 0.017 0.000 0.995 328 T CB 1.395 70.276 68.868 0.021 0.000 1.077 328 T HN 0.830 nan 8.240 nan 0.000 0.531 329 R N 0.397 120.881 120.500 -0.027 0.000 2.673 329 R HA 0.573 4.915 4.340 0.003 0.000 0.281 329 R C -1.774 174.512 176.300 -0.024 0.000 0.991 329 R CA -1.006 55.082 56.100 -0.021 0.000 0.896 329 R CB 1.395 31.671 30.300 -0.040 0.000 1.201 329 R HN 0.684 nan 8.270 nan 0.000 0.457 330 F N 3.642 123.488 119.950 -0.172 0.000 2.411 330 F HA 0.435 4.964 4.527 0.003 0.000 0.350 330 F C -0.946 174.702 175.800 -0.253 0.000 1.114 330 F CA -0.552 57.312 58.000 -0.226 0.000 1.135 330 F CB 1.345 40.228 39.000 -0.194 0.000 1.120 330 F HN 0.200 nan 8.300 nan 0.000 0.495 331 V N 5.742 125.105 119.914 -0.919 0.000 2.407 331 V HA 0.153 4.275 4.120 0.003 0.000 0.291 331 V C 0.549 175.927 176.094 -1.193 0.000 1.018 331 V CA -0.094 61.685 62.300 -0.869 0.000 0.842 331 V CB 1.305 32.707 31.823 -0.702 0.000 0.996 331 V HN 0.928 nan 8.190 nan 0.000 0.426 332 T N 0.306 114.313 114.554 -0.913 0.000 3.040 332 T HA 0.236 4.588 4.350 0.003 0.000 0.252 332 T C 0.500 174.991 174.700 -0.349 0.000 1.064 332 T CA 0.681 62.370 62.100 -0.685 0.000 1.110 332 T CB -0.030 68.598 68.868 -0.400 0.000 0.921 332 T HN 0.834 nan 8.240 nan 0.000 0.480 333 H N 0.000 118.943 119.070 -0.211 0.000 2.539 333 H HA 0.000 4.558 4.556 0.003 0.000 0.296 333 H CA 0.000 55.971 56.048 -0.129 0.000 1.023 333 H CB 0.000 29.685 29.762 -0.128 0.000 1.292 333 H HN 0.000 nan 8.280 nan 0.000 0.496