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 2zah_1_C DATA FIRST_RESID 60 DATA SEQUENCE NISYTEGAKP GAISAPVAIS RRVAGMKPRF VRSEGSVKIV HREFIASVLP DATA SEQUENCE SNDLTVNNGD VNIGKYRVNP SNNALFTWLQ GQAQLYDMYR FTRLRFTYIP DATA SEQUENCE TTGSTSTGRV SILWDRDSQD PLPIDRAAIS SYAHYADSAP WAENVLVVPC DATA SEQUENCE DNTWRYMNDT NAVDRKLVDF GQFLFATYSG AGATAHGDLY VEYAVEFKDP DATA SEQUENCE QPIAGMVCMF DRLVSFSEVG STIKGVNYIA DRDVITTGGN IGVNINIPGT DATA SEQUENCE YLVTIVLNAT SIGSLTFTGN SKLVGNSLNV TSSGASALTF TLNSTGVPNS DATA SEQUENCE SNSSFSVGTV VALTRVRMTI TRCSPETAYL A 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 60 N HA 0.000 nan 4.740 nan 0.000 0.220 60 N C 0.000 175.462 175.510 -0.080 0.000 1.280 60 N CA 0.000 53.014 53.050 -0.060 0.000 0.885 60 N CB 0.000 38.452 38.487 -0.059 0.000 1.341 61 I N 1.449 121.955 120.570 -0.106 0.000 2.529 61 I HA 0.135 4.305 4.170 0.000 0.000 0.284 61 I C 1.138 177.121 176.117 -0.224 0.000 1.082 61 I CA 0.159 61.373 61.300 -0.143 0.000 1.406 61 I CB 0.695 38.606 38.000 -0.147 0.000 1.405 61 I HN 0.527 nan 8.210 nan 0.000 0.548 62 S N 5.198 120.777 115.700 -0.203 0.000 2.621 62 S HA 0.580 5.050 4.470 0.000 0.000 0.302 62 S C -0.830 173.613 174.600 -0.261 0.000 1.093 62 S CA -0.826 57.228 58.200 -0.242 0.000 1.017 62 S CB 1.071 64.215 63.200 -0.093 0.000 1.077 62 S HN 0.356 nan 8.310 nan 0.000 0.517 63 Y N 1.234 121.533 120.300 -0.002 0.000 2.319 63 Y HA 0.411 4.961 4.550 -0.000 0.000 0.328 63 Y C 1.379 177.278 175.900 -0.002 0.000 1.133 63 Y CA -0.396 57.703 58.100 -0.001 0.000 1.265 63 Y CB 0.971 39.431 38.460 -0.001 0.000 1.218 63 Y HN 0.795 nan 8.280 nan 0.000 0.508 64 T N 1.264 115.907 114.554 0.149 0.000 2.743 64 T HA 0.183 4.533 4.350 0.000 0.000 0.293 64 T C -0.178 174.565 174.700 0.073 0.000 0.945 64 T CA -1.076 61.074 62.100 0.082 0.000 1.030 64 T CB 0.697 69.594 68.868 0.048 0.000 0.912 64 T HN 0.511 nan 8.240 nan 0.000 0.483 65 E N 2.172 122.404 120.200 0.054 0.000 2.465 65 E HA 0.258 4.608 4.350 0.000 0.000 0.260 65 E C 1.474 178.087 176.600 0.022 0.000 0.980 65 E CA 1.557 57.977 56.400 0.033 0.000 0.927 65 E CB 0.580 30.294 29.700 0.024 0.000 0.934 65 E HN 1.190 nan 8.360 nan 0.000 0.459 66 G N 2.445 111.254 108.800 0.015 0.000 2.159 66 G HA2 -0.275 3.685 3.960 0.000 0.000 0.256 66 G HA3 -0.275 3.685 3.960 0.000 0.000 0.256 66 G C 0.282 175.189 174.900 0.013 0.000 0.977 66 G CA 0.222 45.328 45.100 0.009 0.000 0.652 66 G HN 0.746 nan 8.290 nan 0.000 0.531 67 A N 0.332 123.164 122.820 0.020 0.000 2.301 67 A HA 0.724 5.044 4.320 0.000 0.000 0.312 67 A C 0.558 178.154 177.584 0.020 0.000 1.182 67 A CA -0.418 51.633 52.037 0.023 0.000 0.826 67 A CB 0.846 19.866 19.000 0.033 0.000 1.134 67 A HN 0.205 nan 8.150 nan 0.000 0.501 68 K N 1.488 121.897 120.400 0.016 0.000 2.102 68 K HA 0.380 4.700 4.320 0.000 0.000 0.244 68 K C -2.459 174.153 176.600 0.021 0.000 1.021 68 K CA -1.588 54.707 56.287 0.013 0.000 0.913 68 K CB -0.175 32.331 32.500 0.009 0.000 1.062 68 K HN 0.422 nan 8.250 nan 0.000 0.485 69 P HA -0.010 nan 4.420 nan 0.000 0.265 69 P C 0.445 177.760 177.300 0.025 0.000 1.187 69 P CA 0.745 63.860 63.100 0.026 0.000 0.766 69 P CB 0.209 31.921 31.700 0.021 0.000 0.820 70 G N 0.913 109.730 108.800 0.028 0.000 2.155 70 G HA2 -0.131 3.829 3.960 0.000 0.000 0.257 70 G HA3 -0.131 3.829 3.960 0.000 0.000 0.257 70 G C 0.463 175.379 174.900 0.026 0.000 0.983 70 G CA 0.015 45.131 45.100 0.025 0.000 0.676 70 G HN 0.861 nan 8.290 nan 0.000 0.528 71 A N -0.081 122.756 122.820 0.028 0.000 2.332 71 A HA 0.737 5.057 4.320 0.000 0.000 0.258 71 A C 0.852 178.455 177.584 0.031 0.000 1.087 71 A CA 0.138 52.192 52.037 0.028 0.000 0.802 71 A CB 0.320 19.336 19.000 0.027 0.000 1.042 71 A HN 1.555 nan 8.150 nan 0.000 0.489 72 I N -0.703 119.888 120.570 0.034 0.000 2.498 72 I HA 0.747 4.917 4.170 0.000 0.000 0.301 72 I C -0.110 176.030 176.117 0.037 0.000 0.984 72 I CA -0.389 60.936 61.300 0.041 0.000 1.204 72 I CB 1.934 39.964 38.000 0.051 0.000 1.362 72 I HN 0.610 nan 8.210 nan 0.000 0.471 73 S N 3.664 119.388 115.700 0.039 0.000 2.570 73 S HA 0.869 5.339 4.470 0.000 0.000 0.286 73 S C -0.589 174.025 174.600 0.023 0.000 1.099 73 S CA -0.785 57.429 58.200 0.024 0.000 0.913 73 S CB 1.874 65.084 63.200 0.016 0.000 1.085 73 S HN 1.106 nan 8.310 nan 0.000 0.480 74 A N 2.911 125.720 122.820 -0.019 0.000 2.271 74 A HA 0.815 5.135 4.320 0.000 0.000 0.317 74 A C -1.998 175.523 177.584 -0.106 0.000 1.245 74 A CA -1.401 50.586 52.037 -0.083 0.000 0.857 74 A CB -0.231 18.661 19.000 -0.180 0.000 1.175 74 A HN 0.783 nan 8.150 nan 0.000 0.512 75 P HA 0.293 nan 4.420 nan 0.000 0.284 75 P C 1.070 178.290 177.300 -0.135 0.000 1.292 75 P CA -0.395 62.658 63.100 -0.079 0.000 0.800 75 P CB 1.125 32.806 31.700 -0.031 0.000 1.188 76 V N -1.586 118.270 119.914 -0.098 0.000 2.548 76 V HA 0.246 4.366 4.120 0.000 0.000 0.249 76 V C 0.533 176.566 176.094 -0.102 0.000 1.055 76 V CA 1.818 64.050 62.300 -0.112 0.000 1.065 76 V CB -0.893 30.887 31.823 -0.072 0.000 0.681 76 V HN 0.864 nan 8.190 nan 0.000 0.462 77 A N -0.703 122.088 122.820 -0.049 0.000 2.604 77 A HA 0.758 5.078 4.320 0.000 0.000 0.295 77 A C -1.204 176.403 177.584 0.038 0.000 1.067 77 A CA -0.626 51.414 52.037 0.005 0.000 0.683 77 A CB 1.257 20.266 19.000 0.015 0.000 1.281 77 A HN 0.331 nan 8.150 nan 0.000 0.407 78 I N 0.910 121.534 120.570 0.090 0.000 2.474 78 I HA 0.701 4.871 4.170 0.000 0.000 0.294 78 I C 0.338 176.490 176.117 0.057 0.000 1.005 78 I CA -0.425 60.926 61.300 0.085 0.000 1.113 78 I CB 2.163 40.249 38.000 0.143 0.000 1.289 78 I HN 0.593 nan 8.210 nan 0.000 0.436 79 S N 4.527 120.244 115.700 0.029 0.000 2.685 79 S HA 0.715 5.185 4.470 0.000 0.000 0.282 79 S C -1.323 173.272 174.600 -0.009 0.000 1.159 79 S CA -0.717 57.487 58.200 0.008 0.000 0.833 79 S CB 2.122 65.325 63.200 0.005 0.000 1.151 79 S HN 0.645 nan 8.310 nan 0.000 0.485 80 R N 1.325 121.810 120.500 -0.024 0.000 2.548 80 R HA 0.386 4.726 4.340 0.000 0.000 0.280 80 R C -1.038 175.234 176.300 -0.048 0.000 1.061 80 R CA -0.637 55.438 56.100 -0.041 0.000 0.915 80 R CB 1.357 31.621 30.300 -0.059 0.000 1.210 80 R HN 0.729 nan 8.270 nan 0.000 0.442 81 R N 3.012 123.482 120.500 -0.050 0.000 2.590 81 R HA 0.236 4.576 4.340 0.000 0.000 0.274 81 R C -1.065 175.185 176.300 -0.082 0.000 1.061 81 R CA -0.037 56.033 56.100 -0.051 0.000 1.081 81 R CB 0.809 31.082 30.300 -0.046 0.000 0.984 81 R HN 0.305 nan 8.270 nan 0.000 0.448 82 V N 3.539 123.406 119.914 -0.078 0.000 2.495 82 V HA 0.644 4.764 4.120 0.000 0.000 0.298 82 V C -0.363 175.681 176.094 -0.083 0.000 1.031 82 V CA -0.647 61.578 62.300 -0.125 0.000 0.871 82 V CB 1.495 33.227 31.823 -0.153 0.000 0.988 82 V HN 0.961 nan 8.190 nan 0.000 0.432 83 A N 3.155 125.916 122.820 -0.099 0.000 2.401 83 A HA 0.862 5.182 4.320 0.000 0.000 0.310 83 A C 0.323 177.864 177.584 -0.071 0.000 1.075 83 A CA -0.214 51.782 52.037 -0.069 0.000 0.746 83 A CB 1.469 20.431 19.000 -0.062 0.000 1.277 83 A HN 1.129 nan 8.150 nan 0.000 0.425 84 G N 0.266 109.038 108.800 -0.046 0.000 2.414 84 G HA2 0.444 4.404 3.960 0.000 0.000 0.236 84 G HA3 0.444 4.404 3.960 0.000 0.000 0.236 84 G C -0.345 174.526 174.900 -0.048 0.000 1.293 84 G CA 0.125 45.201 45.100 -0.040 0.000 0.869 84 G HN 0.733 nan 8.290 nan 0.000 0.556 85 M N 2.089 121.662 119.600 -0.045 0.000 2.224 85 M HA 0.276 4.756 4.480 0.000 0.000 0.281 85 M C 0.031 176.323 176.300 -0.015 0.000 1.025 85 M CA -0.831 54.442 55.300 -0.044 0.000 0.954 85 M CB 1.989 34.546 32.600 -0.073 0.000 1.639 85 M HN 0.655 nan 8.290 nan 0.000 0.461 86 K N 4.745 125.119 120.400 -0.043 0.000 2.295 86 K HA 0.433 4.753 4.320 0.000 0.000 0.270 86 K C -2.614 173.901 176.600 -0.141 0.000 1.011 86 K CA -1.252 54.978 56.287 -0.094 0.000 0.953 86 K CB 0.009 32.473 32.500 -0.061 0.000 0.956 86 K HN 0.275 nan 8.250 nan 0.000 0.477 87 P HA -0.004 nan 4.420 nan 0.000 0.266 87 P C -0.755 176.293 177.300 -0.419 0.000 1.195 87 P CA 0.174 62.974 63.100 -0.500 0.000 0.768 87 P CB 0.471 31.642 31.700 -0.882 0.000 0.838 88 R N 2.071 122.330 120.500 -0.402 0.000 2.428 88 R HA 0.535 4.875 4.340 0.000 0.000 0.294 88 R C -0.349 175.654 176.300 -0.494 0.000 1.000 88 R CA -0.494 55.438 56.100 -0.280 0.000 0.960 88 R CB 0.711 30.930 30.300 -0.134 0.000 1.076 88 R HN 0.397 nan 8.270 nan 0.000 0.475 89 F N 0.784 120.746 119.950 0.019 0.000 2.482 89 F HA 0.475 5.002 4.527 -0.000 0.000 0.331 89 F C 0.128 175.938 175.800 0.015 0.000 1.115 89 F CA -0.837 57.182 58.000 0.032 0.000 0.955 89 F CB 1.866 40.898 39.000 0.054 0.000 1.136 89 F HN 0.038 nan 8.300 nan 0.000 0.452 90 V N 2.406 122.411 119.914 0.151 0.000 3.130 90 V HA 0.457 4.578 4.120 0.000 0.000 0.310 90 V C -0.176 175.958 176.094 0.066 0.000 1.158 90 V CA -1.349 60.994 62.300 0.071 0.000 1.029 90 V CB 2.344 34.172 31.823 0.009 0.000 1.057 90 V HN 0.678 nan 8.190 nan 0.000 0.436 91 R N 1.411 121.936 120.500 0.043 0.000 2.638 91 R HA 0.292 4.632 4.340 0.000 0.000 0.268 91 R C -0.228 176.089 176.300 0.028 0.000 1.006 91 R CA 0.627 56.748 56.100 0.035 0.000 1.088 91 R CB 0.408 30.722 30.300 0.023 0.000 0.950 91 R HN 0.817 nan 8.270 nan 0.000 0.419 92 S N 1.381 117.104 115.700 0.039 0.000 2.537 92 S HA 0.122 4.592 4.470 0.000 0.000 0.270 92 S C 0.359 175.001 174.600 0.070 0.000 1.142 92 S CA -0.748 57.482 58.200 0.050 0.000 0.870 92 S CB 1.841 65.078 63.200 0.060 0.000 1.112 92 S HN 0.759 nan 8.310 nan 0.000 0.466 93 E N 1.773 122.037 120.200 0.106 0.000 2.097 93 E HA -0.038 4.312 4.350 0.000 0.000 0.196 93 E C 1.243 177.898 176.600 0.092 0.000 1.000 93 E CA 1.587 58.061 56.400 0.123 0.000 0.804 93 E CB -0.245 29.582 29.700 0.212 0.000 0.740 93 E HN 0.691 nan 8.360 nan 0.000 0.454 94 G N -0.829 108.058 108.800 0.146 0.000 2.630 94 G HA2 0.061 4.021 3.960 0.000 0.000 0.223 94 G HA3 0.061 4.021 3.960 0.000 0.000 0.223 94 G C 0.798 175.717 174.900 0.031 0.000 1.434 94 G CA -0.011 45.098 45.100 0.015 0.000 1.057 94 G HN 0.053 nan 8.290 nan 0.000 0.570 95 S N -1.972 113.737 115.700 0.014 0.000 2.383 95 S HA 0.166 4.636 4.470 0.000 0.000 0.227 95 S C 0.411 175.043 174.600 0.054 0.000 1.026 95 S CA 1.002 59.228 58.200 0.043 0.000 0.981 95 S CB -0.046 63.207 63.200 0.088 0.000 0.818 95 S HN 0.609 nan 8.310 nan 0.000 0.472 96 V N 0.476 120.412 119.914 0.037 0.000 3.036 96 V HA 0.397 4.517 4.120 0.000 0.000 0.280 96 V C -1.939 174.178 176.094 0.038 0.000 1.497 96 V CA -0.931 61.421 62.300 0.086 0.000 0.982 96 V CB 2.261 34.185 31.823 0.169 0.000 1.171 96 V HN 0.111 nan 8.190 nan 0.000 0.444 97 K N 5.681 126.111 120.400 0.051 0.000 2.323 97 K HA 0.709 5.029 4.320 0.000 0.000 0.259 97 K C -1.411 175.167 176.600 -0.037 0.000 0.947 97 K CA -0.665 55.591 56.287 -0.053 0.000 0.819 97 K CB 1.541 34.005 32.500 -0.059 0.000 1.109 97 K HN 0.682 nan 8.250 nan 0.000 0.429 98 I N 4.172 124.674 120.570 -0.114 0.000 2.378 98 I HA 0.260 4.430 4.170 0.000 0.000 0.291 98 I C -0.636 175.418 176.117 -0.105 0.000 0.992 98 I CA -1.193 60.017 61.300 -0.150 0.000 1.154 98 I CB 2.000 40.008 38.000 0.013 0.000 1.315 98 I HN 0.215 nan 8.210 nan 0.000 0.448 99 V N 5.898 125.693 119.914 -0.199 0.000 2.357 99 V HA 0.479 4.599 4.120 0.000 0.000 0.284 99 V C -0.606 175.359 176.094 -0.216 0.000 1.018 99 V CA -0.389 61.801 62.300 -0.184 0.000 0.841 99 V CB 1.047 32.774 31.823 -0.160 0.000 0.991 99 V HN 0.696 nan 8.190 nan 0.000 0.437 100 H N 3.772 122.488 119.070 -0.590 0.000 2.918 100 H HA 0.750 5.306 4.556 0.000 0.000 0.303 100 H C -0.962 173.876 175.328 -0.817 0.000 1.380 100 H CA -1.006 54.669 56.048 -0.621 0.000 1.134 100 H CB 1.725 31.251 29.762 -0.392 0.000 1.842 100 H HN 0.578 nan 8.280 nan 0.000 0.533 101 R N 1.436 121.274 120.500 -1.103 0.000 2.522 101 R HA 0.401 4.741 4.340 0.000 0.000 0.283 101 R C -1.570 174.439 176.300 -0.484 0.000 1.074 101 R CA -0.487 55.239 56.100 -0.623 0.000 0.925 101 R CB 1.293 31.325 30.300 -0.447 0.000 1.205 101 R HN 0.710 nan 8.270 nan 0.000 0.436 102 E N 4.141 124.330 120.200 -0.019 0.000 2.314 102 E HA 0.171 4.521 4.350 0.000 0.000 0.272 102 E C -1.435 175.294 176.600 0.215 0.000 0.884 102 E CA -0.858 55.648 56.400 0.177 0.000 0.753 102 E CB 2.412 32.337 29.700 0.375 0.000 1.213 102 E HN 0.379 nan 8.360 nan 0.000 0.432 103 F N 2.562 122.518 119.950 0.010 0.000 2.443 103 F HA 0.212 4.739 4.527 0.000 0.000 0.353 103 F C 0.452 176.123 175.800 -0.216 0.000 1.101 103 F CA 0.176 57.955 58.000 -0.368 0.000 1.226 103 F CB 0.449 39.234 39.000 -0.359 0.000 1.140 103 F HN 0.469 nan 8.300 nan 0.000 0.557 104 I N 3.589 123.593 120.570 -0.944 0.000 3.325 104 I HA 0.407 4.577 4.170 0.000 0.000 0.237 104 I C 0.573 176.422 176.117 -0.447 0.000 1.068 104 I CA 0.318 61.315 61.300 -0.505 0.000 1.511 104 I CB -0.231 37.462 38.000 -0.512 0.000 1.409 104 I HN 0.666 nan 8.210 nan 0.000 0.464 105 A N -0.397 121.924 122.820 -0.831 0.000 2.564 105 A HA 0.731 5.051 4.320 0.000 0.000 0.291 105 A C -1.280 176.088 177.584 -0.359 0.000 1.102 105 A CA -0.415 51.457 52.037 -0.275 0.000 0.660 105 A CB 1.137 20.127 19.000 -0.017 0.000 1.283 105 A HN 0.029 nan 8.150 nan 0.000 0.430 106 S N -0.029 115.658 115.700 -0.023 0.000 2.454 106 S HA 0.529 4.999 4.470 0.000 0.000 0.306 106 S C -0.449 174.123 174.600 -0.047 0.000 1.100 106 S CA -0.504 57.690 58.200 -0.011 0.000 1.087 106 S CB 1.509 64.784 63.200 0.126 0.000 1.019 106 S HN 0.797 nan 8.310 nan 0.000 0.480 107 V N 4.874 124.748 119.914 -0.068 0.000 2.415 107 V HA 0.147 4.267 4.120 0.000 0.000 0.267 107 V C 0.143 176.279 176.094 0.069 0.000 1.042 107 V CA -0.183 62.123 62.300 0.010 0.000 1.000 107 V CB -0.434 31.432 31.823 0.071 0.000 1.015 107 V HN 0.685 nan 8.190 nan 0.000 0.478 108 L N 8.455 129.737 121.223 0.098 0.000 2.371 108 L HA 0.404 4.744 4.340 0.000 0.000 0.272 108 L C -1.893 174.913 176.870 -0.107 0.000 1.124 108 L CA -1.632 53.204 54.840 -0.007 0.000 0.816 108 L CB 1.020 43.112 42.059 0.055 0.000 1.129 108 L HN 0.421 nan 8.230 nan 0.000 0.448 109 P HA 0.180 nan 4.420 nan 0.000 0.278 109 P C -1.083 176.202 177.300 -0.026 0.000 1.238 109 P CA -0.366 62.556 63.100 -0.297 0.000 0.794 109 P CB 1.575 33.047 31.700 -0.381 0.000 0.955 110 S N 0.582 116.325 115.700 0.073 0.000 2.537 110 S HA 0.266 4.736 4.470 0.000 0.000 0.270 110 S C 0.538 175.211 174.600 0.122 0.000 1.142 110 S CA -0.602 57.649 58.200 0.084 0.000 0.870 110 S CB 1.332 64.578 63.200 0.077 0.000 1.112 110 S HN 0.318 nan 8.310 nan 0.000 0.466 111 N N 1.676 120.436 118.700 0.100 0.000 2.083 111 N HA 0.012 4.752 4.740 0.000 0.000 0.190 111 N C -0.181 175.401 175.510 0.121 0.000 1.047 111 N CA 1.545 54.661 53.050 0.110 0.000 0.845 111 N CB -0.430 38.103 38.487 0.077 0.000 1.025 111 N HN 0.756 nan 8.380 nan 0.000 0.428 112 D N 0.483 120.931 120.400 0.081 0.000 2.382 112 D HA 0.028 4.668 4.640 0.000 0.000 0.240 112 D C -0.060 176.295 176.300 0.091 0.000 1.146 112 D CA -0.404 53.632 54.000 0.060 0.000 0.897 112 D CB 0.416 41.233 40.800 0.027 0.000 1.197 112 D HN 0.149 nan 8.370 nan 0.000 0.432 113 L N 2.327 123.589 121.223 0.065 0.000 2.500 113 L HA 0.196 4.536 4.340 0.000 0.000 0.272 113 L C -0.070 176.835 176.870 0.057 0.000 1.149 113 L CA 0.086 54.986 54.840 0.101 0.000 0.897 113 L CB -0.825 41.244 42.059 0.018 0.000 1.178 113 L HN 0.423 nan 8.230 nan 0.000 0.473 114 T N 3.238 117.832 114.554 0.066 0.000 2.863 114 T HA 0.677 5.027 4.350 0.000 0.000 0.285 114 T C -0.239 174.436 174.700 -0.042 0.000 1.009 114 T CA -0.441 61.664 62.100 0.009 0.000 0.989 114 T CB 1.600 70.478 68.868 0.018 0.000 1.004 114 T HN 0.835 nan 8.240 nan 0.000 0.455 115 V N 0.978 120.819 119.914 -0.121 0.000 2.630 115 V HA 0.572 4.692 4.120 0.000 0.000 0.305 115 V C 0.196 176.046 176.094 -0.406 0.000 1.046 115 V CA -0.810 61.326 62.300 -0.273 0.000 0.934 115 V CB 0.511 32.183 31.823 -0.251 0.000 1.003 115 V HN 1.156 nan 8.190 nan 0.000 0.451 116 N N 3.452 121.611 118.700 -0.901 0.000 2.714 116 N HA -0.203 4.537 4.740 0.000 0.000 0.252 116 N C -0.027 175.312 175.510 -0.285 0.000 1.014 116 N CA 0.559 53.056 53.050 -0.921 0.000 0.735 116 N CB -1.109 37.145 38.487 -0.388 0.000 0.924 116 N HN 0.938 nan 8.380 nan 0.000 0.540 117 N N -1.247 117.390 118.700 -0.105 0.000 2.696 117 N HA -0.238 4.502 4.740 0.000 0.000 0.249 117 N C 1.114 176.643 175.510 0.032 0.000 1.090 117 N CA 1.946 55.064 53.050 0.114 0.000 0.716 117 N CB -1.440 37.201 38.487 0.257 0.000 1.020 117 N HN 0.935 nan 8.380 nan 0.000 0.548 118 G N -1.103 107.675 108.800 -0.037 0.000 2.175 118 G HA2 -0.298 3.662 3.960 0.000 0.000 0.244 118 G HA3 -0.298 3.662 3.960 0.000 0.000 0.244 118 G C -0.346 174.527 174.900 -0.045 0.000 0.982 118 G CA 0.234 45.315 45.100 -0.032 0.000 0.641 118 G HN 0.585 nan 8.290 nan 0.000 0.527 119 D N 0.837 121.200 120.400 -0.063 0.000 2.371 119 D HA 0.331 4.971 4.640 0.000 0.000 0.256 119 D C 1.906 178.151 176.300 -0.091 0.000 1.193 119 D CA 0.488 54.444 54.000 -0.073 0.000 0.881 119 D CB 1.537 42.282 40.800 -0.091 0.000 1.143 119 D HN 0.638 nan 8.370 nan 0.000 0.473 120 V N 1.527 121.398 119.914 -0.072 0.000 3.541 120 V HA 0.129 4.249 4.120 0.000 0.000 0.267 120 V C 0.538 176.589 176.094 -0.071 0.000 1.213 120 V CA -0.091 62.168 62.300 -0.068 0.000 1.149 120 V CB -0.838 30.956 31.823 -0.050 0.000 0.822 120 V HN 0.359 nan 8.190 nan 0.000 0.462 121 N N 1.811 120.463 118.700 -0.080 0.000 2.429 121 N HA 0.288 5.028 4.740 0.000 0.000 0.271 121 N C -0.247 175.209 175.510 -0.091 0.000 1.272 121 N CA -0.139 52.865 53.050 -0.077 0.000 0.921 121 N CB 0.371 38.810 38.487 -0.080 0.000 1.128 121 N HN 0.438 nan 8.380 nan 0.000 0.481 122 I N 1.829 122.359 120.570 -0.067 0.000 2.775 122 I HA -0.102 4.068 4.170 0.000 0.000 0.290 122 I C 1.507 177.585 176.117 -0.065 0.000 1.203 122 I CA 0.657 61.918 61.300 -0.065 0.000 1.433 122 I CB 0.245 38.219 38.000 -0.043 0.000 1.354 122 I HN 0.808 nan 8.210 nan 0.000 0.579 123 G N 4.903 113.659 108.800 -0.073 0.000 2.198 123 G HA2 -0.338 3.622 3.960 0.000 0.000 0.260 123 G HA3 -0.338 3.622 3.960 0.000 0.000 0.260 123 G C 1.140 175.996 174.900 -0.075 0.000 1.025 123 G CA 0.568 45.638 45.100 -0.050 0.000 0.769 123 G HN 0.812 nan 8.290 nan 0.000 0.507 124 K N -0.968 119.327 120.400 -0.175 0.000 2.074 124 K HA -0.119 4.202 4.320 0.000 0.000 0.209 124 K C 0.864 177.218 176.600 -0.411 0.000 1.048 124 K CA 1.557 57.635 56.287 -0.348 0.000 0.926 124 K CB -0.132 32.025 32.500 -0.572 0.000 0.713 124 K HN 0.515 nan 8.250 nan 0.000 0.444 125 Y N 1.858 122.189 120.300 0.051 0.000 2.839 125 Y HA 0.178 4.728 4.550 0.000 0.000 0.361 125 Y C -0.258 175.715 175.900 0.122 0.000 1.008 125 Y CA -0.800 57.367 58.100 0.112 0.000 1.534 125 Y CB -0.176 38.426 38.460 0.236 0.000 1.395 125 Y HN 0.025 nan 8.280 nan 0.000 0.534 126 R N -0.510 120.093 120.500 0.172 0.000 2.570 126 R HA 0.202 4.542 4.340 0.000 0.000 0.277 126 R C -0.788 175.682 176.300 0.285 0.000 1.039 126 R CA -0.211 56.000 56.100 0.186 0.000 1.065 126 R CB 0.548 30.930 30.300 0.136 0.000 0.964 126 R HN 0.066 nan 8.270 nan 0.000 0.428 127 V N 4.677 124.801 119.914 0.350 0.000 2.338 127 V HA 0.147 4.267 4.120 0.000 0.000 0.255 127 V C 0.119 176.503 176.094 0.483 0.000 1.082 127 V CA -0.217 62.344 62.300 0.435 0.000 0.951 127 V CB -0.545 31.544 31.823 0.442 0.000 1.102 127 V HN 0.818 nan 8.190 nan 0.000 0.489 128 N N 5.826 124.795 118.700 0.449 0.000 2.406 128 N HA 0.319 5.059 4.740 0.000 0.000 0.283 128 N C -2.603 172.995 175.510 0.146 0.000 1.074 128 N CA -1.303 51.825 53.050 0.131 0.000 0.916 128 N CB 3.442 42.037 38.487 0.180 0.000 1.639 128 N HN 0.036 nan 8.380 nan 0.000 0.485 129 P HA -0.071 nan 4.420 nan 0.000 0.223 129 P C 1.009 178.354 177.300 0.076 0.000 1.144 129 P CA 1.150 64.143 63.100 -0.178 0.000 0.783 129 P CB 0.211 31.821 31.700 -0.150 0.000 0.771 130 S N -2.536 113.218 115.700 0.090 0.000 2.593 130 S HA 0.049 4.519 4.470 0.000 0.000 0.217 130 S C 0.866 175.563 174.600 0.161 0.000 0.966 130 S CA -0.308 57.958 58.200 0.110 0.000 0.914 130 S CB -1.010 62.235 63.200 0.076 0.000 0.776 130 S HN -0.016 nan 8.310 nan 0.000 0.523 131 N N 3.587 122.439 118.700 0.254 0.000 2.521 131 N HA 0.147 4.887 4.740 0.000 0.000 0.236 131 N C 0.706 176.402 175.510 0.310 0.000 1.067 131 N CA -0.376 52.823 53.050 0.248 0.000 0.939 131 N CB 0.291 38.919 38.487 0.235 0.000 1.201 131 N HN 0.426 nan 8.380 nan 0.000 0.511 132 N N 3.093 121.964 118.700 0.285 0.000 2.515 132 N HA -0.105 4.635 4.740 0.000 0.000 0.185 132 N C 1.000 176.689 175.510 0.298 0.000 1.109 132 N CA 0.491 53.737 53.050 0.325 0.000 0.903 132 N CB -0.059 38.642 38.487 0.357 0.000 0.969 132 N HN 0.438 nan 8.380 nan 0.000 0.450 133 A N 0.654 123.625 122.820 0.252 0.000 1.969 133 A HA -0.006 4.314 4.320 0.000 0.000 0.218 133 A C 2.099 179.879 177.584 0.327 0.000 1.169 133 A CA 0.768 52.952 52.037 0.245 0.000 0.635 133 A CB -0.297 18.747 19.000 0.073 0.000 0.810 133 A HN 0.290 nan 8.150 nan 0.000 0.445 134 L N -2.663 118.663 121.223 0.172 0.000 2.388 134 L HA 0.420 4.760 4.340 0.000 0.000 0.209 134 L C -0.613 176.001 176.870 -0.426 0.000 1.061 134 L CA 0.919 55.664 54.840 -0.158 0.000 0.834 134 L CB 0.167 41.962 42.059 -0.440 0.000 1.029 134 L HN 0.199 nan 8.230 nan 0.000 0.473 135 F N -0.682 119.427 119.950 0.265 0.000 2.434 135 F HA 0.311 4.838 4.527 0.000 0.000 0.367 135 F C 1.460 177.441 175.800 0.302 0.000 1.093 135 F CA -0.387 57.780 58.000 0.279 0.000 1.085 135 F CB 0.874 40.009 39.000 0.226 0.000 1.322 135 F HN -0.293 nan 8.300 nan 0.000 0.452 136 T N 1.359 116.186 114.554 0.455 0.000 2.867 136 T HA -0.197 4.153 4.350 0.000 0.000 0.268 136 T C 1.509 176.475 174.700 0.443 0.000 1.057 136 T CA 1.814 64.150 62.100 0.393 0.000 1.136 136 T CB -0.047 69.024 68.868 0.339 0.000 0.874 136 T HN 0.734 nan 8.240 nan 0.000 0.466 137 W N -0.111 121.389 121.300 0.333 0.000 2.699 137 W HA 0.344 5.004 4.660 0.000 0.000 0.267 137 W C 1.639 178.334 176.519 0.294 0.000 1.182 137 W CA -0.266 57.256 57.345 0.295 0.000 1.453 137 W CB -0.383 29.276 29.460 0.332 0.000 1.054 137 W HN 0.152 nan 8.180 nan 0.000 0.595 138 L N 1.493 123.024 121.223 0.513 0.000 2.191 138 L HA -0.203 4.137 4.340 0.000 0.000 0.212 138 L C 2.570 179.488 176.870 0.080 0.000 1.103 138 L CA 2.115 57.099 54.840 0.241 0.000 0.769 138 L CB -1.033 41.091 42.059 0.110 0.000 0.908 138 L HN 0.192 nan 8.230 nan 0.000 0.438 139 Q N -0.716 119.187 119.800 0.172 0.000 2.077 139 Q HA -0.238 4.102 4.340 0.000 0.000 0.206 139 Q C 2.029 178.018 176.000 -0.018 0.000 0.989 139 Q CA 1.990 57.861 55.803 0.113 0.000 0.853 139 Q CB -0.483 28.368 28.738 0.187 0.000 0.907 139 Q HN 0.624 nan 8.270 nan 0.000 0.418 140 G N 0.118 108.855 108.800 -0.106 0.000 2.422 140 G HA2 -0.321 3.639 3.960 0.000 0.000 0.218 140 G HA3 -0.321 3.639 3.960 0.000 0.000 0.218 140 G C 1.281 176.025 174.900 -0.261 0.000 1.146 140 G CA 1.001 45.981 45.100 -0.200 0.000 0.769 140 G HN 0.377 nan 8.290 nan 0.000 0.547 141 Q N 0.284 119.892 119.800 -0.321 0.000 2.123 141 Q HA 0.250 4.590 4.340 0.000 0.000 0.199 141 Q C 2.728 178.531 176.000 -0.327 0.000 0.966 141 Q CA 1.492 57.127 55.803 -0.280 0.000 0.845 141 Q CB -0.449 28.180 28.738 -0.182 0.000 0.907 141 Q HN 0.353 nan 8.270 nan 0.000 0.439 142 A N 0.284 122.939 122.820 -0.274 0.000 1.940 142 A HA -0.270 4.050 4.320 0.000 0.000 0.219 142 A C 1.945 179.417 177.584 -0.186 0.000 1.176 142 A CA 1.609 53.489 52.037 -0.261 0.000 0.631 142 A CB -0.679 18.278 19.000 -0.071 0.000 0.814 142 A HN 0.430 nan 8.150 nan 0.000 0.446 143 Q N -0.522 119.184 119.800 -0.156 0.000 2.197 143 Q HA -0.222 4.118 4.340 0.000 0.000 0.211 143 Q C 1.889 177.767 176.000 -0.204 0.000 0.993 143 Q CA 1.740 57.460 55.803 -0.138 0.000 0.883 143 Q CB -0.442 28.218 28.738 -0.130 0.000 0.916 143 Q HN 0.767 nan 8.270 nan 0.000 0.418 144 L N -1.683 119.329 121.223 -0.351 0.000 2.529 144 L HA 0.058 4.398 4.340 0.000 0.000 0.223 144 L C 0.086 176.490 176.870 -0.776 0.000 1.113 144 L CA 0.098 54.582 54.840 -0.593 0.000 0.861 144 L CB 0.143 41.710 42.059 -0.820 0.000 1.012 144 L HN 0.039 nan 8.230 nan 0.000 0.461 145 Y N -2.106 118.067 120.300 -0.211 0.000 2.605 145 Y HA 0.269 4.819 4.550 0.000 0.000 0.343 145 Y C 0.719 176.600 175.900 -0.031 0.000 1.036 145 Y CA -1.046 56.974 58.100 -0.134 0.000 1.065 145 Y CB 0.972 39.316 38.460 -0.193 0.000 1.288 145 Y HN -0.282 nan 8.280 nan 0.000 0.481 146 D N 0.149 120.673 120.400 0.208 0.000 2.201 146 D HA 0.140 4.780 4.640 0.000 0.000 0.209 146 D C -0.040 176.416 176.300 0.260 0.000 0.961 146 D CA 1.468 55.589 54.000 0.200 0.000 0.861 146 D CB 0.442 41.336 40.800 0.155 0.000 0.997 146 D HN 0.420 nan 8.370 nan 0.000 0.486 147 M N -0.437 119.306 119.600 0.239 0.000 2.593 147 M HA 0.343 4.823 4.480 0.000 0.000 0.290 147 M C -1.341 175.267 176.300 0.513 0.000 1.244 147 M CA -1.035 54.409 55.300 0.241 0.000 0.857 147 M CB 2.979 35.540 32.600 -0.066 0.000 1.738 147 M HN -0.132 nan 8.290 nan 0.000 0.461 148 Y N -0.821 119.715 120.300 0.394 0.000 2.588 148 Y HA 0.858 5.408 4.550 0.000 0.000 0.343 148 Y C -1.480 174.368 175.900 -0.087 0.000 1.065 148 Y CA -1.272 56.953 58.100 0.209 0.000 1.038 148 Y CB 1.680 40.162 38.460 0.037 0.000 1.297 148 Y HN 0.760 nan 8.280 nan 0.000 0.467 149 R N 2.688 122.861 120.500 -0.544 0.000 2.510 149 R HA 0.493 4.833 4.340 0.000 0.000 0.287 149 R C -2.276 173.646 176.300 -0.629 0.000 1.084 149 R CA -0.554 55.060 56.100 -0.809 0.000 0.934 149 R CB 1.044 30.461 30.300 -1.471 0.000 1.201 149 R HN 0.702 nan 8.270 nan 0.000 0.431 150 F N 2.047 121.782 119.950 -0.359 0.000 2.412 150 F HA 0.246 4.773 4.527 0.000 0.000 0.348 150 F C 1.408 176.982 175.800 -0.377 0.000 1.102 150 F CA 0.407 58.224 58.000 -0.305 0.000 1.196 150 F CB 2.008 40.895 39.000 -0.187 0.000 1.144 150 F HN 0.572 nan 8.300 nan 0.000 0.541 151 T N 1.893 116.393 114.554 -0.089 0.000 3.085 151 T HA 0.228 4.578 4.350 0.000 0.000 0.241 151 T C 0.522 175.174 174.700 -0.080 0.000 0.988 151 T CA 0.220 62.234 62.100 -0.144 0.000 1.117 151 T CB 0.248 69.015 68.868 -0.169 0.000 0.978 151 T HN 0.309 nan 8.240 nan 0.000 0.454 152 R N 0.686 121.177 120.500 -0.016 0.000 2.686 152 R HA 0.696 5.036 4.340 0.000 0.000 0.286 152 R C -1.834 174.471 176.300 0.008 0.000 0.969 152 R CA -0.783 55.299 56.100 -0.029 0.000 0.898 152 R CB 2.404 32.674 30.300 -0.049 0.000 1.183 152 R HN 0.082 nan 8.270 nan 0.000 0.456 153 L N 2.928 124.096 121.223 -0.091 0.000 2.516 153 L HA 0.475 4.815 4.340 0.000 0.000 0.267 153 L C -1.178 175.489 176.870 -0.339 0.000 0.957 153 L CA -0.343 54.366 54.840 -0.218 0.000 0.860 153 L CB 1.448 43.356 42.059 -0.252 0.000 1.265 153 L HN 0.710 nan 8.230 nan 0.000 0.403 154 R N 3.520 123.735 120.500 -0.475 0.000 2.698 154 R HA 0.612 4.952 4.340 0.000 0.000 0.275 154 R C -2.132 173.765 176.300 -0.672 0.000 1.001 154 R CA -0.546 55.299 56.100 -0.425 0.000 0.896 154 R CB 1.461 31.640 30.300 -0.202 0.000 1.218 154 R HN 0.427 nan 8.270 nan 0.000 0.462 155 F N 0.570 120.440 119.950 -0.134 0.000 2.482 155 F HA 0.457 4.985 4.527 0.000 0.000 0.331 155 F C -0.004 175.753 175.800 -0.071 0.000 1.115 155 F CA -0.624 57.261 58.000 -0.192 0.000 0.955 155 F CB 2.762 41.576 39.000 -0.309 0.000 1.136 155 F HN 0.387 nan 8.300 nan 0.000 0.452 156 T N 2.455 117.071 114.554 0.103 0.000 2.824 156 T HA 0.292 4.642 4.350 0.000 0.000 0.282 156 T C -1.770 173.033 174.700 0.173 0.000 0.993 156 T CA -0.575 61.586 62.100 0.102 0.000 0.967 156 T CB 0.929 69.805 68.868 0.014 0.000 0.960 156 T HN 0.424 nan 8.240 nan 0.000 0.441 157 Y N 3.767 124.086 120.300 0.032 0.000 2.328 157 Y HA 0.677 5.227 4.550 0.000 0.000 0.337 157 Y C -1.100 174.817 175.900 0.029 0.000 0.966 157 Y CA -1.229 56.881 58.100 0.017 0.000 1.136 157 Y CB 0.533 38.985 38.460 -0.013 0.000 1.170 157 Y HN 0.558 nan 8.280 nan 0.000 0.470 158 I N 9.525 129.793 120.570 -0.505 0.000 2.362 158 I HA 0.388 4.558 4.170 0.000 0.000 0.289 158 I C -2.272 173.437 176.117 -0.679 0.000 0.994 158 I CA -2.355 58.703 61.300 -0.402 0.000 1.158 158 I CB 1.837 39.766 38.000 -0.118 0.000 1.315 158 I HN 0.496 nan 8.210 nan 0.000 0.451 159 P HA 0.110 nan 4.420 nan 0.000 0.275 159 P C 0.126 177.373 177.300 -0.088 0.000 1.228 159 P CA -0.142 62.810 63.100 -0.246 0.000 0.786 159 P CB 0.987 32.720 31.700 0.056 0.000 0.927 160 T N -2.581 111.971 114.554 -0.003 0.000 3.231 160 T HA 0.216 4.566 4.350 0.000 0.000 0.292 160 T C 0.229 174.979 174.700 0.084 0.000 1.001 160 T CA -0.249 61.873 62.100 0.036 0.000 0.920 160 T CB -0.408 68.479 68.868 0.032 0.000 1.140 160 T HN 0.445 nan 8.240 nan 0.000 0.525 161 T N 0.334 114.967 114.554 0.132 0.000 2.906 161 T HA 0.682 5.032 4.350 0.000 0.000 0.295 161 T C 0.424 175.219 174.700 0.158 0.000 1.075 161 T CA -0.130 62.064 62.100 0.157 0.000 1.005 161 T CB 1.404 70.414 68.868 0.236 0.000 1.136 161 T HN 0.421 nan 8.240 nan 0.000 0.498 162 G N 0.904 109.765 108.800 0.102 0.000 2.606 162 G HA2 0.333 4.293 3.960 0.000 0.000 0.252 162 G HA3 0.333 4.293 3.960 0.000 0.000 0.252 162 G C 1.172 176.059 174.900 -0.022 0.000 1.206 162 G CA 0.095 45.215 45.100 0.032 0.000 0.861 162 G HN 0.980 nan 8.290 nan 0.000 0.561 163 S N -0.686 114.853 115.700 -0.268 0.000 2.660 163 S HA -0.056 4.414 4.470 0.000 0.000 0.228 163 S C 1.659 175.799 174.600 -0.767 0.000 0.966 163 S CA 1.164 58.783 58.200 -0.967 0.000 0.940 163 S CB 0.084 62.596 63.200 -1.146 0.000 0.773 163 S HN 0.474 nan 8.310 nan 0.000 0.535 164 T N 1.596 115.972 114.554 -0.296 0.000 3.057 164 T HA 0.228 4.578 4.350 0.000 0.000 0.254 164 T C 0.532 175.223 174.700 -0.015 0.000 1.094 164 T CA 0.115 62.127 62.100 -0.146 0.000 1.088 164 T CB -0.184 68.637 68.868 -0.079 0.000 0.934 164 T HN 0.445 nan 8.240 nan 0.000 0.497 165 S N 2.312 118.058 115.700 0.076 0.000 2.548 165 S HA 0.342 4.812 4.470 0.000 0.000 0.277 165 S C 0.521 175.253 174.600 0.220 0.000 1.315 165 S CA -0.591 57.716 58.200 0.178 0.000 1.050 165 S CB 1.149 64.497 63.200 0.247 0.000 0.918 165 S HN 0.635 nan 8.310 nan 0.000 0.497 166 T N 0.287 114.934 114.554 0.155 0.000 2.881 166 T HA 0.839 5.189 4.350 0.000 0.000 0.278 166 T C 0.443 175.154 174.700 0.019 0.000 0.982 166 T CA -0.020 62.148 62.100 0.115 0.000 0.989 166 T CB 1.193 70.121 68.868 0.101 0.000 1.058 166 T HN 1.136 nan 8.240 nan 0.000 0.529 167 G N 0.249 109.019 108.800 -0.051 0.000 2.354 167 G HA2 0.357 4.317 3.960 0.000 0.000 0.582 167 G HA3 0.357 4.317 3.960 0.000 0.000 0.582 167 G C -1.371 173.320 174.900 -0.348 0.000 1.316 167 G CA -0.732 44.262 45.100 -0.176 0.000 0.995 167 G HN 0.929 nan 8.290 nan 0.000 0.573 168 R N -0.834 119.337 120.500 -0.549 0.000 2.599 168 R HA 0.761 5.101 4.340 0.000 0.000 0.295 168 R C -1.076 174.934 176.300 -0.484 0.000 0.963 168 R CA -0.622 55.109 56.100 -0.616 0.000 0.883 168 R CB 1.987 31.661 30.300 -1.042 0.000 1.171 168 R HN 0.869 nan 8.270 nan 0.000 0.450 169 V N 3.407 123.071 119.914 -0.416 0.000 2.409 169 V HA 0.526 4.646 4.120 0.000 0.000 0.291 169 V C -0.666 175.251 176.094 -0.296 0.000 1.020 169 V CA -0.616 61.465 62.300 -0.365 0.000 0.848 169 V CB 1.871 33.334 31.823 -0.599 0.000 0.990 169 V HN 0.859 nan 8.190 nan 0.000 0.430 170 S N 5.700 121.299 115.700 -0.169 0.000 2.478 170 S HA 0.692 5.162 4.470 0.000 0.000 0.312 170 S C -0.364 174.184 174.600 -0.087 0.000 1.094 170 S CA -0.481 57.662 58.200 -0.095 0.000 1.081 170 S CB 1.166 64.345 63.200 -0.035 0.000 1.007 170 S HN 0.691 nan 8.310 nan 0.000 0.475 171 I N 1.449 121.981 120.570 -0.062 0.000 2.362 171 I HA 0.664 4.834 4.170 0.000 0.000 0.289 171 I C -1.487 174.595 176.117 -0.059 0.000 0.994 171 I CA -0.846 60.425 61.300 -0.048 0.000 1.158 171 I CB 0.838 38.915 38.000 0.127 0.000 1.315 171 I HN 0.210 nan 8.210 nan 0.000 0.451 172 L N 5.998 127.059 121.223 -0.269 0.000 2.333 172 L HA 0.610 4.950 4.340 0.000 0.000 0.263 172 L C -1.242 175.527 176.870 -0.168 0.000 1.014 172 L CA -0.616 54.073 54.840 -0.252 0.000 0.820 172 L CB 1.728 43.412 42.059 -0.626 0.000 1.352 172 L HN 0.881 nan 8.230 nan 0.000 0.421 173 W N 2.145 123.342 121.300 -0.172 0.000 2.900 173 W HA 0.480 5.140 4.660 0.000 0.000 0.336 173 W C -1.080 175.445 176.519 0.009 0.000 1.064 173 W CA -0.415 56.867 57.345 -0.105 0.000 1.237 173 W CB 1.362 30.812 29.460 -0.016 0.000 1.391 173 W HN 0.454 nan 8.180 nan 0.000 0.468 174 D N 4.690 124.692 120.400 -0.664 0.000 2.344 174 D HA 0.217 4.857 4.640 0.000 0.000 0.239 174 D C 1.061 176.673 176.300 -1.146 0.000 1.064 174 D CA -0.361 53.325 54.000 -0.524 0.000 0.829 174 D CB 1.624 42.315 40.800 -0.182 0.000 1.129 174 D HN 0.668 nan 8.370 nan 0.000 0.506 175 R N 2.433 122.306 120.500 -1.045 0.000 2.193 175 R HA -0.106 4.234 4.340 0.000 0.000 0.229 175 R C 0.072 176.080 176.300 -0.488 0.000 1.110 175 R CA 0.757 56.245 56.100 -1.019 0.000 0.988 175 R CB 0.252 30.328 30.300 -0.374 0.000 0.871 175 R HN 0.363 nan 8.270 nan 0.000 0.458 176 D N -0.238 119.967 120.400 -0.326 0.000 2.373 176 D HA 0.006 4.646 4.640 0.000 0.000 0.227 176 D C 0.313 176.518 176.300 -0.159 0.000 1.091 176 D CA -0.057 53.845 54.000 -0.163 0.000 0.840 176 D CB 1.642 42.384 40.800 -0.096 0.000 1.060 176 D HN 0.172 nan 8.370 nan 0.000 0.502 177 S N 2.627 118.267 115.700 -0.100 0.000 2.607 177 S HA -0.066 4.404 4.470 0.000 0.000 0.224 177 S C 1.144 175.722 174.600 -0.036 0.000 0.969 177 S CA 0.462 58.622 58.200 -0.066 0.000 0.927 177 S CB 0.102 63.310 63.200 0.013 0.000 0.772 177 S HN 0.545 nan 8.310 nan 0.000 0.533 178 Q N 0.461 120.243 119.800 -0.031 0.000 2.247 178 Q HA 0.228 4.568 4.340 0.000 0.000 0.211 178 Q C -0.664 175.318 176.000 -0.030 0.000 0.861 178 Q CA -0.302 55.489 55.803 -0.020 0.000 0.949 178 Q CB 0.324 29.060 28.738 -0.002 0.000 1.115 178 Q HN 0.441 nan 8.270 nan 0.000 0.507 179 D N 2.290 122.665 120.400 -0.043 0.000 2.423 179 D HA 0.052 4.692 4.640 0.000 0.000 0.238 179 D C -2.276 174.005 176.300 -0.031 0.000 1.142 179 D CA -1.207 52.771 54.000 -0.037 0.000 0.884 179 D CB 0.731 41.508 40.800 -0.039 0.000 1.199 179 D HN -0.026 nan 8.370 nan 0.000 0.438 180 P HA 0.110 nan 4.420 nan 0.000 0.272 180 P C -0.302 176.987 177.300 -0.018 0.000 1.230 180 P CA -0.305 62.778 63.100 -0.028 0.000 0.788 180 P CB 0.545 32.227 31.700 -0.029 0.000 0.949 181 L N 3.187 124.391 121.223 -0.032 0.000 2.426 181 L HA 0.283 4.623 4.340 0.000 0.000 0.271 181 L C -1.525 175.340 176.870 -0.008 0.000 1.169 181 L CA -1.678 53.142 54.840 -0.035 0.000 0.836 181 L CB -0.365 41.651 42.059 -0.072 0.000 1.112 181 L HN 0.308 nan 8.230 nan 0.000 0.465 182 P HA 0.165 nan 4.420 nan 0.000 0.276 182 P C 0.157 177.457 177.300 -0.000 0.000 1.244 182 P CA -0.255 62.870 63.100 0.042 0.000 0.801 182 P CB 1.322 33.114 31.700 0.154 0.000 1.006 183 I N -2.274 118.287 120.570 -0.014 0.000 4.526 183 I HA 0.291 4.461 4.170 0.000 0.000 0.330 183 I C -0.343 175.749 176.117 -0.042 0.000 1.323 183 I CA -0.401 60.882 61.300 -0.028 0.000 1.218 183 I CB 0.342 38.322 38.000 -0.034 0.000 1.233 183 I HN 0.176 nan 8.210 nan 0.000 0.430 184 D N -0.033 120.339 120.400 -0.046 0.000 2.423 184 D HA 0.389 5.029 4.640 0.000 0.000 0.235 184 D C 0.661 176.907 176.300 -0.089 0.000 1.011 184 D CA -0.898 53.053 54.000 -0.081 0.000 0.963 184 D CB 1.386 42.141 40.800 -0.076 0.000 1.349 184 D HN -0.099 nan 8.370 nan 0.000 0.508 185 R N 0.722 121.126 120.500 -0.159 0.000 2.148 185 R HA -0.028 4.312 4.340 0.000 0.000 0.227 185 R C 1.878 178.134 176.300 -0.074 0.000 1.103 185 R CA 1.178 57.177 56.100 -0.168 0.000 0.983 185 R CB -0.415 29.698 30.300 -0.312 0.000 0.874 185 R HN 0.593 nan 8.270 nan 0.000 0.451 186 A N 1.457 124.231 122.820 -0.077 0.000 1.898 186 A HA -0.045 4.275 4.320 0.000 0.000 0.216 186 A C 2.379 179.926 177.584 -0.061 0.000 1.181 186 A CA 1.469 53.465 52.037 -0.068 0.000 0.620 186 A CB -0.499 18.457 19.000 -0.072 0.000 0.819 186 A HN 0.358 nan 8.150 nan 0.000 0.442 187 A N 0.945 123.733 122.820 -0.052 0.000 1.858 187 A HA -0.112 4.208 4.320 0.000 0.000 0.216 187 A C 2.140 179.752 177.584 0.046 0.000 1.190 187 A CA 1.614 53.616 52.037 -0.057 0.000 0.617 187 A CB -0.918 18.058 19.000 -0.039 0.000 0.827 187 A HN 1.009 nan 8.150 nan 0.000 0.443 188 I N -1.189 119.464 120.570 0.137 0.000 2.567 188 I HA -0.154 4.016 4.170 0.000 0.000 0.257 188 I C 2.082 178.325 176.117 0.210 0.000 1.184 188 I CA 1.961 63.416 61.300 0.258 0.000 1.451 188 I CB -0.403 37.686 38.000 0.148 0.000 1.089 188 I HN 0.335 nan 8.210 nan 0.000 0.441 189 S N -0.279 115.459 115.700 0.064 0.000 2.527 189 S HA 0.097 4.567 4.470 0.000 0.000 0.222 189 S C 1.704 176.223 174.600 -0.135 0.000 0.985 189 S CA 0.572 58.737 58.200 -0.059 0.000 0.921 189 S CB -0.191 62.961 63.200 -0.080 0.000 0.772 189 S HN 0.456 nan 8.310 nan 0.000 0.529 190 S N 0.271 115.927 115.700 -0.072 0.000 2.556 190 S HA 0.348 4.818 4.470 0.000 0.000 0.216 190 S C -0.391 174.130 174.600 -0.132 0.000 0.970 190 S CA -0.583 57.532 58.200 -0.142 0.000 0.912 190 S CB -0.209 62.885 63.200 -0.176 0.000 0.790 190 S HN 0.602 nan 8.310 nan 0.000 0.504 191 Y N 1.406 121.679 120.300 -0.045 0.000 2.610 191 Y HA 0.161 4.711 4.550 0.000 0.000 0.332 191 Y C 1.588 177.538 175.900 0.082 0.000 1.201 191 Y CA -0.025 58.093 58.100 0.030 0.000 1.465 191 Y CB 0.388 38.896 38.460 0.080 0.000 1.283 191 Y HN 0.148 nan 8.280 nan 0.000 0.563 192 A N 3.129 126.047 122.820 0.164 0.000 1.908 192 A HA -0.155 4.165 4.320 0.000 0.000 0.218 192 A C 0.563 178.157 177.584 0.016 0.000 1.181 192 A CA 1.208 53.251 52.037 0.008 0.000 0.627 192 A CB -0.479 18.402 19.000 -0.198 0.000 0.818 192 A HN 0.753 nan 8.150 nan 0.000 0.445 193 H N -0.840 118.460 119.070 0.384 0.000 2.724 193 H HA 0.458 5.014 4.556 0.000 0.000 0.278 193 H C -1.173 174.336 175.328 0.301 0.000 1.159 193 H CA -0.246 55.991 56.048 0.315 0.000 1.254 193 H CB -0.324 29.683 29.762 0.409 0.000 1.412 193 H HN 0.604 nan 8.280 nan 0.000 0.488 194 Y N 0.457 120.872 120.300 0.192 0.000 2.581 194 Y HA 0.761 5.311 4.550 0.000 0.000 0.345 194 Y C -1.535 174.414 175.900 0.081 0.000 1.036 194 Y CA -1.496 56.671 58.100 0.111 0.000 1.042 194 Y CB 1.489 40.008 38.460 0.099 0.000 1.289 194 Y HN 0.466 nan 8.280 nan 0.000 0.471 195 A N 2.364 125.225 122.820 0.068 0.000 2.456 195 A HA 0.577 4.897 4.320 0.000 0.000 0.288 195 A C -2.147 175.477 177.584 0.067 0.000 1.042 195 A CA -0.656 51.366 52.037 -0.025 0.000 0.738 195 A CB 1.043 20.007 19.000 -0.060 0.000 1.266 195 A HN 0.710 nan 8.150 nan 0.000 0.407 196 D N 1.429 121.889 120.400 0.100 0.000 2.248 196 D HA 0.768 5.408 4.640 0.000 0.000 0.246 196 D C -0.004 176.238 176.300 -0.097 0.000 1.027 196 D CA 0.263 54.264 54.000 0.003 0.000 0.853 196 D CB 1.978 42.813 40.800 0.058 0.000 1.243 196 D HN 0.759 nan 8.370 nan 0.000 0.462 197 S N -0.536 115.036 115.700 -0.212 0.000 2.625 197 S HA 0.800 5.270 4.470 0.000 0.000 0.271 197 S C -0.642 173.725 174.600 -0.387 0.000 1.161 197 S CA -1.037 56.995 58.200 -0.279 0.000 0.820 197 S CB 1.126 64.162 63.200 -0.273 0.000 1.137 197 S HN 0.455 nan 8.310 nan 0.000 0.470 198 A N 1.632 124.148 122.820 -0.506 0.000 2.448 198 A HA 0.565 4.885 4.320 0.000 0.000 0.239 198 A C -1.224 175.989 177.584 -0.619 0.000 1.080 198 A CA -1.117 50.527 52.037 -0.655 0.000 0.779 198 A CB -0.536 17.791 19.000 -1.121 0.000 1.026 198 A HN 0.748 nan 8.150 nan 0.000 0.499 199 P HA -0.082 nan 4.420 nan 0.000 0.229 199 P C 0.911 178.247 177.300 0.061 0.000 1.160 199 P CA 1.124 64.050 63.100 -0.290 0.000 0.777 199 P CB -0.049 31.250 31.700 -0.668 0.000 0.814 200 W N -0.659 120.662 121.300 0.035 0.000 3.290 200 W HA 0.632 5.292 4.660 -0.000 0.000 0.287 200 W C -0.271 176.297 176.519 0.082 0.000 1.288 200 W CA -0.519 56.866 57.345 0.066 0.000 1.725 200 W CB -0.479 28.998 29.460 0.028 0.000 1.103 200 W HN -0.148 nan 8.180 nan 0.000 0.670 201 A N 1.706 124.441 122.820 -0.142 0.000 2.320 201 A HA 0.442 4.762 4.320 0.000 0.000 0.334 201 A C -0.037 177.601 177.584 0.089 0.000 1.147 201 A CA -0.703 51.263 52.037 -0.118 0.000 0.820 201 A CB 1.176 19.906 19.000 -0.450 0.000 1.218 201 A HN 0.218 nan 8.150 nan 0.000 0.482 202 E N 0.804 121.050 120.200 0.078 0.000 2.390 202 E HA 0.239 4.589 4.350 0.000 0.000 0.261 202 E C -0.715 175.954 176.600 0.115 0.000 1.076 202 E CA -0.145 56.323 56.400 0.113 0.000 0.905 202 E CB 0.599 30.327 29.700 0.046 0.000 0.984 202 E HN 0.528 nan 8.360 nan 0.000 0.427 203 N N 0.256 119.061 118.700 0.175 0.000 2.708 203 N HA 0.496 5.236 4.740 0.000 0.000 0.257 203 N C -2.098 173.470 175.510 0.097 0.000 1.373 203 N CA -0.589 52.517 53.050 0.094 0.000 0.843 203 N CB 2.201 40.709 38.487 0.036 0.000 1.503 203 N HN 0.230 nan 8.380 nan 0.000 0.504 204 V N 1.492 121.437 119.914 0.051 0.000 2.969 204 V HA 0.652 4.772 4.120 0.000 0.000 0.304 204 V C -1.708 174.415 176.094 0.048 0.000 1.192 204 V CA -0.719 61.614 62.300 0.055 0.000 0.962 204 V CB 1.985 33.816 31.823 0.013 0.000 1.045 204 V HN 0.611 nan 8.190 nan 0.000 0.428 205 L N 6.790 128.076 121.223 0.106 0.000 2.343 205 L HA 0.745 5.085 4.340 0.000 0.000 0.278 205 L C -0.997 175.937 176.870 0.106 0.000 0.996 205 L CA -0.083 54.828 54.840 0.119 0.000 0.831 205 L CB 1.875 44.071 42.059 0.229 0.000 1.232 205 L HN 0.453 nan 8.230 nan 0.000 0.413 206 V N 6.132 126.063 119.914 0.028 0.000 2.364 206 V HA 0.376 4.496 4.120 0.000 0.000 0.272 206 V C -0.100 175.963 176.094 -0.052 0.000 1.036 206 V CA -0.613 61.670 62.300 -0.028 0.000 0.880 206 V CB 1.491 33.290 31.823 -0.041 0.000 0.991 206 V HN 0.520 nan 8.190 nan 0.000 0.460 207 V N 8.683 128.499 119.914 -0.162 0.000 2.385 207 V HA 0.298 4.418 4.120 0.000 0.000 0.269 207 V C -1.879 174.047 176.094 -0.280 0.000 1.043 207 V CA -1.618 60.443 62.300 -0.398 0.000 0.906 207 V CB 1.463 32.791 31.823 -0.825 0.000 0.995 207 V HN 0.750 nan 8.190 nan 0.000 0.467 208 P HA 0.216 nan 4.420 nan 0.000 0.276 208 P C -0.306 176.990 177.300 -0.007 0.000 1.253 208 P CA -0.218 62.840 63.100 -0.069 0.000 0.766 208 P CB 0.660 32.369 31.700 0.014 0.000 0.845 209 C N 3.815 123.102 119.300 -0.021 0.000 2.520 209 C HA 0.366 4.826 4.460 0.000 0.000 0.376 209 C C 1.050 175.983 174.990 -0.095 0.000 1.268 209 C CA 0.141 59.106 59.018 -0.089 0.000 2.414 209 C CB 0.408 28.016 27.740 -0.220 0.000 2.521 209 C HN 0.675 nan 8.230 nan 0.000 0.618 210 D N 0.256 120.525 120.400 -0.218 0.000 2.588 210 D HA 0.221 4.861 4.640 0.000 0.000 0.268 210 D C -0.232 175.917 176.300 -0.252 0.000 1.176 210 D CA -0.669 53.252 54.000 -0.131 0.000 1.080 210 D CB 0.315 41.123 40.800 0.014 0.000 1.186 210 D HN 0.669 nan 8.370 nan 0.000 0.619 211 N N -1.163 117.420 118.700 -0.195 0.000 2.401 211 N HA 0.086 4.826 4.740 0.000 0.000 0.264 211 N C -0.684 174.660 175.510 -0.276 0.000 1.238 211 N CA -0.440 52.443 53.050 -0.278 0.000 0.889 211 N CB 0.419 38.788 38.487 -0.197 0.000 1.196 211 N HN 0.188 nan 8.380 nan 0.000 0.511 212 T N 1.212 115.621 114.554 -0.241 0.000 2.817 212 T HA 0.161 4.511 4.350 0.000 0.000 0.293 212 T C -0.175 174.346 174.700 -0.300 0.000 0.964 212 T CA -0.250 61.754 62.100 -0.160 0.000 1.085 212 T CB 0.730 69.569 68.868 -0.048 0.000 0.921 212 T HN 0.197 nan 8.240 nan 0.000 0.502 213 W N 2.741 123.908 121.300 -0.220 0.000 2.218 213 W HA 0.479 5.139 4.660 -0.000 0.000 0.326 213 W C 0.953 177.238 176.519 -0.390 0.000 1.276 213 W CA -0.620 56.527 57.345 -0.330 0.000 1.210 213 W CB 0.604 29.896 29.460 -0.281 0.000 1.143 213 W HN 0.397 nan 8.180 nan 0.000 0.563 214 R N 1.227 121.519 120.500 -0.346 0.000 2.854 214 R HA 0.435 4.775 4.340 0.000 0.000 0.271 214 R C -1.394 174.782 176.300 -0.207 0.000 0.994 214 R CA -1.293 54.619 56.100 -0.313 0.000 0.945 214 R CB 1.555 31.673 30.300 -0.304 0.000 1.194 214 R HN 0.353 nan 8.270 nan 0.000 0.476 215 Y N 1.795 122.191 120.300 0.160 0.000 2.319 215 Y HA 0.168 4.719 4.550 0.000 0.000 0.328 215 Y C 0.728 176.879 175.900 0.418 0.000 1.133 215 Y CA -0.502 57.745 58.100 0.245 0.000 1.265 215 Y CB 0.734 39.293 38.460 0.164 0.000 1.218 215 Y HN 0.145 nan 8.280 nan 0.000 0.508 216 M N 4.060 123.991 119.600 0.551 0.000 2.269 216 M HA -0.011 4.469 4.480 0.000 0.000 0.350 216 M C 0.201 176.681 176.300 0.301 0.000 1.429 216 M CA 0.240 55.772 55.300 0.387 0.000 1.063 216 M CB -0.121 32.623 32.600 0.241 0.000 1.841 216 M HN 0.673 nan 8.290 nan 0.000 0.455 217 N N 3.761 122.608 118.700 0.246 0.000 2.448 217 N HA 0.031 4.771 4.740 0.000 0.000 0.250 217 N C -0.837 174.733 175.510 0.100 0.000 1.136 217 N CA -0.247 52.904 53.050 0.168 0.000 0.953 217 N CB 0.496 39.075 38.487 0.154 0.000 1.251 217 N HN 0.515 nan 8.380 nan 0.000 0.502 218 D N 0.650 121.099 120.400 0.082 0.000 2.431 218 D HA -0.017 4.623 4.640 0.000 0.000 0.213 218 D C 0.768 177.079 176.300 0.020 0.000 1.130 218 D CA -0.073 53.952 54.000 0.042 0.000 0.834 218 D CB 0.100 40.926 40.800 0.044 0.000 0.985 218 D HN 0.548 nan 8.370 nan 0.000 0.504 219 T N -2.627 111.937 114.554 0.017 0.000 3.252 219 T HA 0.187 4.537 4.350 0.000 0.000 0.286 219 T C -0.221 174.478 174.700 -0.001 0.000 1.013 219 T CA -0.711 61.387 62.100 -0.004 0.000 0.914 219 T CB -1.064 67.789 68.868 -0.026 0.000 1.131 219 T HN -0.062 nan 8.240 nan 0.000 0.529 220 N N 1.751 120.458 118.700 0.012 0.000 2.642 220 N HA -0.109 4.631 4.740 0.000 0.000 0.269 220 N C 0.133 175.652 175.510 0.016 0.000 1.073 220 N CA 0.578 53.637 53.050 0.015 0.000 0.748 220 N CB -1.465 37.025 38.487 0.004 0.000 0.894 220 N HN 0.924 nan 8.380 nan 0.000 0.548 221 A N -0.116 122.723 122.820 0.030 0.000 2.540 221 A HA 0.242 4.562 4.320 0.000 0.000 0.239 221 A C 1.485 179.089 177.584 0.033 0.000 1.061 221 A CA -0.186 51.870 52.037 0.031 0.000 0.758 221 A CB 0.451 19.486 19.000 0.058 0.000 0.991 221 A HN 0.303 nan 8.150 nan 0.000 0.502 222 V N 1.683 121.611 119.914 0.023 0.000 2.407 222 V HA -0.048 4.072 4.120 0.000 0.000 0.245 222 V C 0.487 176.598 176.094 0.029 0.000 1.041 222 V CA 1.549 63.862 62.300 0.020 0.000 1.040 222 V CB -0.543 31.286 31.823 0.010 0.000 0.671 222 V HN 0.778 nan 8.190 nan 0.000 0.455 223 D N 0.373 120.795 120.400 0.037 0.000 2.631 223 D HA 0.195 4.835 4.640 0.000 0.000 0.227 223 D C 1.293 177.633 176.300 0.067 0.000 1.146 223 D CA -0.070 53.957 54.000 0.045 0.000 1.009 223 D CB 0.394 41.220 40.800 0.044 0.000 1.057 223 D HN 0.235 nan 8.370 nan 0.000 0.509 224 R N 1.020 121.560 120.500 0.067 0.000 2.154 224 R HA -0.218 4.122 4.340 0.000 0.000 0.248 224 R C 2.143 178.514 176.300 0.117 0.000 1.155 224 R CA 1.363 57.520 56.100 0.095 0.000 0.979 224 R CB -0.071 30.277 30.300 0.081 0.000 0.869 224 R HN 0.377 nan 8.270 nan 0.000 0.452 225 K N 0.703 121.156 120.400 0.088 0.000 2.286 225 K HA -0.168 4.152 4.320 0.000 0.000 0.203 225 K C 1.513 178.193 176.600 0.133 0.000 1.045 225 K CA 1.498 57.839 56.287 0.090 0.000 0.935 225 K CB -0.230 32.299 32.500 0.049 0.000 0.737 225 K HN 0.248 nan 8.250 nan 0.000 0.460 226 L N 1.386 122.692 121.223 0.138 0.000 2.558 226 L HA 0.030 4.370 4.340 0.000 0.000 0.225 226 L C 1.850 178.849 176.870 0.214 0.000 1.128 226 L CA -0.124 54.811 54.840 0.159 0.000 0.868 226 L CB 0.469 42.607 42.059 0.132 0.000 1.006 226 L HN 0.182 nan 8.230 nan 0.000 0.454 227 V N -6.339 113.722 119.914 0.245 0.000 3.556 227 V HA 0.308 4.428 4.120 0.000 0.000 0.287 227 V C 0.116 176.471 176.094 0.434 0.000 1.422 227 V CA -0.269 62.229 62.300 0.331 0.000 1.038 227 V CB 0.205 32.221 31.823 0.323 0.000 0.850 227 V HN 0.024 nan 8.190 nan 0.000 0.437 228 D N 0.771 121.397 120.400 0.376 0.000 2.228 228 D HA 0.380 5.020 4.640 0.000 0.000 0.247 228 D C -0.889 175.721 176.300 0.517 0.000 0.995 228 D CA -0.476 53.796 54.000 0.453 0.000 0.903 228 D CB 2.105 43.083 40.800 0.296 0.000 1.205 228 D HN 0.182 nan 8.370 nan 0.000 0.459 229 F N 1.859 122.089 119.950 0.467 0.000 2.660 229 F HA 0.388 4.915 4.527 0.000 0.000 0.342 229 F C 0.944 177.048 175.800 0.507 0.000 1.195 229 F CA -0.145 58.135 58.000 0.466 0.000 1.300 229 F CB -0.741 38.573 39.000 0.523 0.000 1.616 229 F HN 0.572 nan 8.300 nan 0.000 0.592 230 G N 3.099 111.931 108.800 0.054 0.000 2.645 230 G HA2 -0.190 3.770 3.960 0.000 0.000 0.239 230 G HA3 -0.190 3.770 3.960 0.000 0.000 0.239 230 G C -0.944 173.871 174.900 -0.141 0.000 1.331 230 G CA -0.075 44.822 45.100 -0.339 0.000 0.890 230 G HN 0.924 nan 8.290 nan 0.000 0.572 231 Q N -1.655 117.921 119.800 -0.372 0.000 2.315 231 Q HA 0.682 5.022 4.340 0.000 0.000 0.273 231 Q C -0.747 175.221 176.000 -0.053 0.000 1.053 231 Q CA -1.073 54.682 55.803 -0.080 0.000 0.817 231 Q CB 1.993 30.680 28.738 -0.086 0.000 1.326 231 Q HN 0.998 nan 8.270 nan 0.000 0.423 232 F N 4.457 124.418 119.950 0.018 0.000 2.418 232 F HA 0.571 5.098 4.527 0.000 0.000 0.341 232 F C -0.865 174.871 175.800 -0.108 0.000 1.120 232 F CA -0.332 57.557 58.000 -0.184 0.000 1.232 232 F CB 0.656 39.362 39.000 -0.490 0.000 1.175 232 F HN 0.682 nan 8.300 nan 0.000 0.569 233 L N 4.243 124.810 121.223 -1.093 0.000 2.582 233 L HA 0.688 5.028 4.340 0.000 0.000 0.257 233 L C -1.919 174.340 176.870 -1.017 0.000 0.974 233 L CA -1.167 53.151 54.840 -0.870 0.000 0.851 233 L CB 2.109 43.867 42.059 -0.500 0.000 1.424 233 L HN 0.677 nan 8.230 nan 0.000 0.412 234 F N 0.059 119.586 119.950 -0.704 0.000 2.588 234 F HA 1.035 5.562 4.527 0.000 0.000 0.314 234 F C -0.481 175.169 175.800 -0.250 0.000 1.069 234 F CA -0.677 57.033 58.000 -0.483 0.000 0.931 234 F CB 1.621 40.397 39.000 -0.373 0.000 1.260 234 F HN 0.841 nan 8.300 nan 0.000 0.465 235 A N 1.169 123.973 122.820 -0.027 0.000 2.479 235 A HA 0.883 5.203 4.320 0.000 0.000 0.296 235 A C -0.989 176.637 177.584 0.071 0.000 1.121 235 A CA -0.685 51.341 52.037 -0.020 0.000 0.743 235 A CB 1.838 20.822 19.000 -0.026 0.000 1.323 235 A HN 1.125 nan 8.150 nan 0.000 0.415 236 T N -0.305 114.311 114.554 0.103 0.000 2.885 236 T HA 0.687 5.037 4.350 0.000 0.000 0.322 236 T C -1.750 173.051 174.700 0.169 0.000 1.387 236 T CA -0.277 61.865 62.100 0.069 0.000 1.041 236 T CB 0.999 69.959 68.868 0.152 0.000 1.287 236 T HN 1.527 nan 8.240 nan 0.000 0.491 237 Y N -0.122 120.215 120.300 0.061 0.000 2.670 237 Y HA 0.642 5.192 4.550 0.000 0.000 0.334 237 Y C 0.438 176.377 175.900 0.065 0.000 1.185 237 Y CA -0.773 57.360 58.100 0.055 0.000 1.053 237 Y CB 0.760 39.234 38.460 0.024 0.000 1.298 237 Y HN 0.623 nan 8.280 nan 0.000 0.459 238 S N -0.639 115.242 115.700 0.302 0.000 3.641 238 S HA -0.119 4.351 4.470 0.000 0.000 0.346 238 S C 0.125 174.809 174.600 0.139 0.000 1.074 238 S CA 0.662 58.983 58.200 0.201 0.000 1.026 238 S CB -1.806 61.531 63.200 0.227 0.000 0.908 238 S HN 1.406 nan 8.310 nan 0.000 0.479 239 G N -0.353 108.552 108.800 0.175 0.000 2.509 239 G HA2 0.862 4.822 3.960 0.000 0.000 0.328 239 G HA3 0.862 4.822 3.960 0.000 0.000 0.328 239 G C -0.458 174.541 174.900 0.165 0.000 1.194 239 G CA -0.090 45.153 45.100 0.238 0.000 0.967 239 G HN 0.985 nan 8.290 nan 0.000 0.488 240 A N -1.349 121.569 122.820 0.163 0.000 2.566 240 A HA 1.047 5.367 4.320 0.000 0.000 0.292 240 A C 0.247 177.876 177.584 0.076 0.000 1.112 240 A CA 0.303 52.399 52.037 0.099 0.000 0.707 240 A CB 1.315 20.368 19.000 0.088 0.000 1.302 240 A HN 2.704 nan 8.150 nan 0.000 0.409 241 G N -1.525 107.305 108.800 0.049 0.000 2.710 241 G HA2 0.415 4.375 3.960 0.000 0.000 0.668 241 G HA3 0.415 4.375 3.960 0.000 0.000 0.668 241 G C 0.647 175.556 174.900 0.015 0.000 1.320 241 G CA 0.324 45.446 45.100 0.036 0.000 0.860 241 G HN 2.172 nan 8.290 nan 0.000 0.538 242 A N -0.928 121.901 122.820 0.015 0.000 2.044 242 A HA 0.564 4.884 4.320 0.000 0.000 0.213 242 A C 1.759 179.344 177.584 0.001 0.000 1.169 242 A CA 2.268 54.310 52.037 0.010 0.000 0.724 242 A CB -0.466 18.544 19.000 0.016 0.000 0.840 242 A HN 2.400 nan 8.150 nan 0.000 0.463 243 T N -1.691 112.865 114.554 0.004 0.000 2.913 243 T HA 0.655 5.005 4.350 0.000 0.000 0.287 243 T C 0.308 174.993 174.700 -0.025 0.000 1.008 243 T CA -0.270 61.834 62.100 0.006 0.000 1.067 243 T CB 1.349 70.234 68.868 0.028 0.000 0.996 243 T HN 0.688 nan 8.240 nan 0.000 0.513 244 A N 0.947 123.763 122.820 -0.007 0.000 2.448 244 A HA 0.251 4.571 4.320 0.000 0.000 0.239 244 A C 0.999 178.609 177.584 0.044 0.000 1.080 244 A CA -0.166 51.858 52.037 -0.021 0.000 0.779 244 A CB -0.414 18.608 19.000 0.036 0.000 1.026 244 A HN 1.110 nan 8.150 nan 0.000 0.499 245 H N 0.494 119.636 119.070 0.119 0.000 2.343 245 H HA 0.292 4.848 4.556 0.000 0.000 0.303 245 H C 1.237 176.663 175.328 0.163 0.000 1.068 245 H CA 0.737 56.885 56.048 0.167 0.000 1.359 245 H CB 0.341 30.224 29.762 0.201 0.000 1.402 245 H HN 0.878 nan 8.280 nan 0.000 0.515 246 G N -0.912 108.035 108.800 0.244 0.000 2.430 246 G HA2 0.191 4.151 3.960 0.000 0.000 0.300 246 G HA3 0.191 4.151 3.960 0.000 0.000 0.300 246 G C -1.997 172.833 174.900 -0.118 0.000 1.330 246 G CA -0.758 44.279 45.100 -0.106 0.000 0.813 246 G HN -0.018 nan 8.290 nan 0.000 0.487 247 D N -0.392 119.840 120.400 -0.280 0.000 2.252 247 D HA 0.654 5.294 4.640 0.000 0.000 0.245 247 D C -0.673 175.447 176.300 -0.299 0.000 1.009 247 D CA -0.305 53.571 54.000 -0.207 0.000 0.870 247 D CB 2.283 43.105 40.800 0.036 0.000 1.251 247 D HN 0.122 nan 8.370 nan 0.000 0.460 248 L N 2.124 123.012 121.223 -0.558 0.000 2.313 248 L HA 0.407 4.747 4.340 0.000 0.000 0.283 248 L C -1.004 175.436 176.870 -0.716 0.000 1.013 248 L CA -0.711 53.864 54.840 -0.441 0.000 0.816 248 L CB 0.602 42.407 42.059 -0.424 0.000 1.236 248 L HN 0.322 nan 8.230 nan 0.000 0.419 249 Y N 1.994 122.113 120.300 -0.302 0.000 2.524 249 Y HA 0.657 5.207 4.550 0.000 0.000 0.344 249 Y C -0.068 175.692 175.900 -0.233 0.000 1.012 249 Y CA -0.828 57.119 58.100 -0.255 0.000 1.068 249 Y CB 2.365 40.725 38.460 -0.166 0.000 1.249 249 Y HN 0.277 nan 8.280 nan 0.000 0.468 250 V N 2.850 122.730 119.914 -0.057 0.000 2.513 250 V HA 0.524 4.644 4.120 0.000 0.000 0.299 250 V C -1.089 174.964 176.094 -0.067 0.000 1.035 250 V CA -0.394 61.792 62.300 -0.191 0.000 0.889 250 V CB 1.588 33.316 31.823 -0.158 0.000 0.988 250 V HN 0.876 nan 8.190 nan 0.000 0.440 251 E N 6.308 126.392 120.200 -0.193 0.000 2.234 251 E HA 0.593 4.943 4.350 0.000 0.000 0.266 251 E C -1.887 174.641 176.600 -0.120 0.000 0.877 251 E CA -0.465 55.808 56.400 -0.212 0.000 0.758 251 E CB 2.255 31.821 29.700 -0.224 0.000 1.170 251 E HN 0.770 nan 8.360 nan 0.000 0.415 252 Y N -0.501 119.771 120.300 -0.048 0.000 2.625 252 Y HA 0.826 5.376 4.550 0.000 0.000 0.338 252 Y C -1.431 174.478 175.900 0.015 0.000 1.123 252 Y CA -1.475 56.643 58.100 0.029 0.000 1.046 252 Y CB 1.292 39.897 38.460 0.241 0.000 1.299 252 Y HN 0.435 nan 8.280 nan 0.000 0.464 253 A N 1.765 124.725 122.820 0.235 0.000 2.335 253 A HA 0.730 5.050 4.320 0.000 0.000 0.304 253 A C -1.887 175.708 177.584 0.017 0.000 1.118 253 A CA -0.795 51.289 52.037 0.077 0.000 0.757 253 A CB 1.383 20.363 19.000 -0.032 0.000 1.188 253 A HN 1.210 nan 8.150 nan 0.000 0.460 254 V N 2.781 122.600 119.914 -0.159 0.000 2.686 254 V HA 0.525 4.645 4.120 0.000 0.000 0.306 254 V C -0.726 174.979 176.094 -0.649 0.000 1.065 254 V CA -0.484 61.455 62.300 -0.602 0.000 0.894 254 V CB 1.906 33.059 31.823 -1.116 0.000 1.004 254 V HN 0.987 nan 8.190 nan 0.000 0.424 255 E N 5.029 124.845 120.200 -0.639 0.000 2.204 255 E HA 0.517 4.867 4.350 0.000 0.000 0.276 255 E C -1.672 174.684 176.600 -0.405 0.000 0.974 255 E CA -0.383 55.763 56.400 -0.423 0.000 0.815 255 E CB 1.955 31.491 29.700 -0.273 0.000 1.119 255 E HN 0.539 nan 8.360 nan 0.000 0.393 256 F N 1.525 121.459 119.950 -0.027 0.000 2.508 256 F HA 0.311 4.838 4.527 0.000 0.000 0.325 256 F C 1.133 176.871 175.800 -0.104 0.000 1.090 256 F CA -0.749 57.176 58.000 -0.124 0.000 0.945 256 F CB 1.628 40.172 39.000 -0.759 0.000 1.156 256 F HN 0.360 nan 8.300 nan 0.000 0.463 257 K N 0.240 120.699 120.400 0.099 0.000 2.159 257 K HA 0.115 4.435 4.320 0.000 0.000 0.210 257 K C -0.590 175.968 176.600 -0.070 0.000 1.026 257 K CA 0.501 56.627 56.287 -0.268 0.000 0.959 257 K CB 0.227 32.221 32.500 -0.843 0.000 0.890 257 K HN 0.491 nan 8.250 nan 0.000 0.459 258 D N 2.049 122.476 120.400 0.045 0.000 2.425 258 D HA 0.320 4.960 4.640 0.000 0.000 0.240 258 D C -2.627 173.790 176.300 0.195 0.000 1.080 258 D CA -1.902 52.147 54.000 0.081 0.000 0.836 258 D CB 1.736 42.533 40.800 -0.005 0.000 1.125 258 D HN 0.016 nan 8.370 nan 0.000 0.525 259 P HA 0.042 nan 4.420 nan 0.000 0.265 259 P C -0.587 176.676 177.300 -0.062 0.000 1.187 259 P CA 0.164 63.260 63.100 -0.008 0.000 0.766 259 P CB 0.447 32.144 31.700 -0.005 0.000 0.820 260 Q N 2.085 121.795 119.800 -0.150 0.000 2.630 260 Q HA 0.660 5.000 4.340 0.000 0.000 0.295 260 Q C -3.046 172.877 176.000 -0.129 0.000 0.944 260 Q CA -2.319 53.425 55.803 -0.098 0.000 0.766 260 Q CB 0.218 28.924 28.738 -0.052 0.000 1.471 260 Q HN 0.076 nan 8.270 nan 0.000 0.416 261 P HA 0.105 nan 4.420 nan 0.000 0.267 261 P C -0.419 176.824 177.300 -0.095 0.000 1.200 261 P CA -0.171 62.879 63.100 -0.084 0.000 0.772 261 P CB 0.139 31.807 31.700 -0.054 0.000 0.855 262 I N -0.982 119.528 120.570 -0.101 0.000 2.906 262 I HA -0.007 4.163 4.170 0.000 0.000 0.302 262 I C 1.306 177.386 176.117 -0.062 0.000 1.220 262 I CA 0.081 61.324 61.300 -0.096 0.000 1.441 262 I CB -0.263 37.688 38.000 -0.081 0.000 1.336 262 I HN 0.332 nan 8.210 nan 0.000 0.565 263 A N 4.932 127.718 122.820 -0.057 0.000 1.930 263 A HA 0.386 4.706 4.320 0.000 0.000 0.217 263 A C 1.403 178.978 177.584 -0.014 0.000 1.175 263 A CA 1.037 53.057 52.037 -0.028 0.000 0.627 263 A CB -1.110 17.879 19.000 -0.018 0.000 0.815 263 A HN 2.015 nan 8.150 nan 0.000 0.443 264 G N -2.713 106.080 108.800 -0.011 0.000 2.742 264 G HA2 0.094 4.054 3.960 0.000 0.000 0.686 264 G HA3 0.094 4.054 3.960 0.000 0.000 0.686 264 G C -0.128 174.792 174.900 0.033 0.000 1.220 264 G CA -0.100 45.005 45.100 0.009 0.000 0.783 264 G HN 0.080 nan 8.290 nan 0.000 0.646 265 M N 0.883 120.522 119.600 0.065 0.000 2.428 265 M HA 0.195 4.675 4.480 0.000 0.000 0.239 265 M C 0.955 177.392 176.300 0.229 0.000 1.121 265 M CA 0.254 55.638 55.300 0.139 0.000 1.019 265 M CB 0.463 33.141 32.600 0.130 0.000 1.485 265 M HN 0.323 nan 8.290 nan 0.000 0.484 266 V N 0.328 120.333 119.914 0.153 0.000 2.539 266 V HA 0.225 4.345 4.120 0.000 0.000 0.292 266 V C -0.116 176.073 176.094 0.158 0.000 1.045 266 V CA -0.957 61.454 62.300 0.185 0.000 0.945 266 V CB 2.279 34.169 31.823 0.112 0.000 0.993 266 V HN 0.420 nan 8.190 nan 0.000 0.464 267 C N 7.457 126.896 119.300 0.232 0.000 2.351 267 C HA 0.746 5.206 4.460 0.000 0.000 0.326 267 C C -0.314 174.777 174.990 0.169 0.000 1.272 267 C CA -0.680 58.439 59.018 0.167 0.000 1.650 267 C CB 0.753 28.642 27.740 0.249 0.000 2.257 267 C HN 0.921 nan 8.230 nan 0.000 0.505 268 M N 6.878 126.558 119.600 0.132 0.000 2.190 268 M HA 0.491 4.971 4.480 0.000 0.000 0.312 268 M C -1.734 174.668 176.300 0.170 0.000 0.990 268 M CA -0.644 54.738 55.300 0.137 0.000 0.927 268 M CB 1.426 34.073 32.600 0.078 0.000 1.571 268 M HN 0.884 nan 8.290 nan 0.000 0.427 269 F N 5.073 125.051 119.950 0.047 0.000 2.495 269 F HA 0.594 5.121 4.527 0.000 0.000 0.327 269 F C -1.112 174.708 175.800 0.035 0.000 1.103 269 F CA -0.287 57.737 58.000 0.039 0.000 0.949 269 F CB 1.086 40.116 39.000 0.049 0.000 1.142 269 F HN 0.569 nan 8.300 nan 0.000 0.457 270 D N 5.802 125.770 120.400 -0.720 0.000 2.763 270 D HA 0.243 4.883 4.640 0.000 0.000 0.235 270 D C -1.616 174.299 176.300 -0.641 0.000 1.334 270 D CA -0.446 53.287 54.000 -0.446 0.000 0.950 270 D CB 1.677 42.351 40.800 -0.210 0.000 1.433 270 D HN 0.807 nan 8.370 nan 0.000 0.580 271 R N 4.184 124.460 120.500 -0.374 0.000 2.476 271 R HA 0.366 4.706 4.340 0.000 0.000 0.305 271 R C -1.001 175.289 176.300 -0.017 0.000 0.965 271 R CA -0.816 55.175 56.100 -0.182 0.000 0.867 271 R CB 1.112 31.414 30.300 0.003 0.000 1.176 271 R HN 0.257 nan 8.270 nan 0.000 0.447 272 L N 6.775 127.995 121.223 -0.005 0.000 2.395 272 L HA 0.114 4.454 4.340 0.000 0.000 0.268 272 L C 0.643 177.589 176.870 0.127 0.000 1.223 272 L CA 0.382 55.255 54.840 0.055 0.000 1.093 272 L CB 0.858 42.934 42.059 0.030 0.000 1.349 272 L HN 0.660 nan 8.230 nan 0.000 0.427 273 V N 1.656 121.631 119.914 0.102 0.000 2.469 273 V HA -0.258 3.862 4.120 0.000 0.000 0.251 273 V C 2.341 178.487 176.094 0.087 0.000 1.064 273 V CA 1.802 64.159 62.300 0.096 0.000 1.066 273 V CB -0.958 30.913 31.823 0.081 0.000 0.667 273 V HN 0.969 nan 8.190 nan 0.000 0.461 274 S N 0.045 115.801 115.700 0.093 0.000 2.419 274 S HA -0.226 4.244 4.470 0.000 0.000 0.233 274 S C 1.892 176.561 174.600 0.115 0.000 1.016 274 S CA 1.639 59.888 58.200 0.083 0.000 0.974 274 S CB -0.661 62.585 63.200 0.077 0.000 0.786 274 S HN 0.579 nan 8.310 nan 0.000 0.492 275 F N 2.143 122.092 119.950 -0.001 0.000 2.149 275 F HA 0.373 4.900 4.527 0.000 0.000 0.294 275 F C 0.934 176.733 175.800 -0.002 0.000 1.095 275 F CA 0.965 58.962 58.000 -0.005 0.000 1.276 275 F CB 0.064 39.057 39.000 -0.011 0.000 1.023 275 F HN 0.369 nan 8.300 nan 0.000 0.480 276 S N -0.893 114.825 115.700 0.029 0.000 2.558 276 S HA 0.193 4.663 4.470 0.000 0.000 0.277 276 S C -0.227 174.399 174.600 0.042 0.000 1.143 276 S CA -0.626 57.534 58.200 -0.066 0.000 0.865 276 S CB 0.945 64.079 63.200 -0.110 0.000 1.102 276 S HN 0.263 nan 8.310 nan 0.000 0.454 277 E N 1.135 121.343 120.200 0.013 0.000 2.502 277 E HA 0.173 4.523 4.350 0.000 0.000 0.194 277 E C -0.086 176.549 176.600 0.060 0.000 1.062 277 E CA 0.349 56.772 56.400 0.038 0.000 0.867 277 E CB 0.545 30.253 29.700 0.013 0.000 0.888 277 E HN 0.285 nan 8.360 nan 0.000 0.510 278 V N -0.457 119.496 119.914 0.064 0.000 3.078 278 V HA 0.607 4.727 4.120 0.000 0.000 0.311 278 V C -0.106 176.047 176.094 0.097 0.000 1.138 278 V CA -0.086 62.258 62.300 0.073 0.000 1.007 278 V CB 1.918 33.764 31.823 0.039 0.000 1.045 278 V HN 0.376 nan 8.190 nan 0.000 0.432 279 G N 2.884 111.740 108.800 0.093 0.000 2.733 279 G HA2 0.348 4.308 3.960 0.000 0.000 0.686 279 G HA3 0.348 4.308 3.960 0.000 0.000 0.686 279 G C -0.441 174.475 174.900 0.027 0.000 1.373 279 G CA 0.178 45.323 45.100 0.075 0.000 0.838 279 G HN 2.207 nan 8.290 nan 0.000 0.588 280 S N -1.638 114.028 115.700 -0.057 0.000 2.645 280 S HA 0.767 5.237 4.470 0.000 0.000 0.268 280 S C -0.711 173.754 174.600 -0.225 0.000 1.110 280 S CA 0.031 58.084 58.200 -0.246 0.000 0.823 280 S CB 1.583 64.490 63.200 -0.488 0.000 1.091 280 S HN 1.690 nan 8.310 nan 0.000 0.466 281 T N 1.649 116.017 114.554 -0.310 0.000 2.771 281 T HA 0.627 4.977 4.350 0.000 0.000 0.281 281 T C -0.511 174.066 174.700 -0.205 0.000 0.982 281 T CA -0.373 61.605 62.100 -0.203 0.000 0.978 281 T CB 0.171 68.942 68.868 -0.162 0.000 0.930 281 T HN 0.536 nan 8.240 nan 0.000 0.447 282 I N 4.059 124.578 120.570 -0.085 0.000 2.418 282 I HA 0.424 4.594 4.170 0.000 0.000 0.287 282 I C 0.049 176.168 176.117 0.003 0.000 1.008 282 I CA -0.928 60.371 61.300 -0.001 0.000 1.104 282 I CB 1.366 39.413 38.000 0.079 0.000 1.264 282 I HN 0.308 nan 8.210 nan 0.000 0.438 283 K N 4.202 124.610 120.400 0.013 0.000 2.281 283 K HA 0.802 5.122 4.320 0.000 0.000 0.242 283 K C 0.184 176.792 176.600 0.014 0.000 0.971 283 K CA -0.521 55.770 56.287 0.006 0.000 0.834 283 K CB 2.393 34.893 32.500 -0.001 0.000 1.181 283 K HN 0.821 nan 8.250 nan 0.000 0.435 284 G N 0.006 108.806 108.800 -0.000 0.000 2.584 284 G HA2 -0.251 3.709 3.960 0.000 0.000 0.229 284 G HA3 -0.251 3.709 3.960 0.000 0.000 0.229 284 G C -0.532 174.330 174.900 -0.063 0.000 1.320 284 G CA -0.530 44.562 45.100 -0.013 0.000 0.891 284 G HN 0.354 nan 8.290 nan 0.000 0.573 285 V N 0.616 120.449 119.914 -0.135 0.000 2.694 285 V HA 0.139 4.259 4.120 0.000 0.000 0.306 285 V C 1.108 176.965 176.094 -0.394 0.000 1.054 285 V CA 1.058 63.158 62.300 -0.334 0.000 1.161 285 V CB 0.943 32.384 31.823 -0.637 0.000 0.916 285 V HN 0.617 nan 8.190 nan 0.000 0.490 286 N N 3.359 121.882 118.700 -0.296 0.000 3.298 286 N HA 0.251 4.991 4.740 0.000 0.000 0.292 286 N C 0.154 175.589 175.510 -0.125 0.000 1.271 286 N CA -0.178 52.781 53.050 -0.151 0.000 1.184 286 N CB 0.076 38.534 38.487 -0.048 0.000 1.452 286 N HN 0.637 nan 8.380 nan 0.000 0.534 287 Y N 0.332 120.665 120.300 0.055 0.000 2.314 287 Y HA 0.066 4.616 4.550 0.000 0.000 0.293 287 Y C 1.036 176.905 175.900 -0.052 0.000 1.129 287 Y CA 0.178 58.281 58.100 0.004 0.000 1.201 287 Y CB -0.214 38.220 38.460 -0.042 0.000 0.999 287 Y HN 0.306 nan 8.280 nan 0.000 0.541 288 I N -2.642 117.990 120.570 0.104 0.000 2.892 288 I HA 0.905 5.075 4.170 0.000 0.000 0.306 288 I C -0.493 175.652 176.117 0.047 0.000 1.078 288 I CA -1.577 59.743 61.300 0.033 0.000 1.032 288 I CB 2.067 40.056 38.000 -0.017 0.000 1.229 288 I HN -0.211 nan 8.210 nan 0.000 0.435 289 A N 2.324 125.161 122.820 0.028 0.000 2.309 289 A HA 0.415 4.735 4.320 0.000 0.000 0.317 289 A C 0.385 178.023 177.584 0.090 0.000 1.134 289 A CA -0.167 51.903 52.037 0.055 0.000 0.866 289 A CB 1.227 20.240 19.000 0.021 0.000 1.329 289 A HN 0.928 nan 8.150 nan 0.000 0.477 290 D N 0.025 120.504 120.400 0.132 0.000 2.127 290 D HA -0.276 4.364 4.640 0.000 0.000 0.190 290 D C 1.779 178.143 176.300 0.107 0.000 1.000 290 D CA 2.502 56.615 54.000 0.190 0.000 0.839 290 D CB 0.047 40.928 40.800 0.134 0.000 0.955 290 D HN 0.577 nan 8.370 nan 0.000 0.446 291 R N 0.423 120.950 120.500 0.045 0.000 2.293 291 R HA -0.043 4.297 4.340 0.000 0.000 0.219 291 R C 1.200 177.481 176.300 -0.032 0.000 1.091 291 R CA 1.361 57.465 56.100 0.007 0.000 1.004 291 R CB -0.772 29.525 30.300 -0.005 0.000 0.865 291 R HN 0.204 nan 8.270 nan 0.000 0.469 292 D N 0.063 120.432 120.400 -0.051 0.000 2.317 292 D HA 0.026 4.666 4.640 0.000 0.000 0.211 292 D C -0.272 175.918 176.300 -0.184 0.000 0.966 292 D CA 0.653 54.589 54.000 -0.107 0.000 0.876 292 D CB 0.319 41.056 40.800 -0.105 0.000 0.927 292 D HN 0.072 nan 8.370 nan 0.000 0.519 293 V N 2.417 122.209 119.914 -0.203 0.000 2.328 293 V HA 0.266 4.386 4.120 0.000 0.000 0.278 293 V C 0.289 176.306 176.094 -0.129 0.000 1.021 293 V CA -0.547 61.575 62.300 -0.296 0.000 0.838 293 V CB 1.474 32.907 31.823 -0.650 0.000 0.999 293 V HN -0.090 nan 8.190 nan 0.000 0.447 294 I N 5.032 125.522 120.570 -0.134 0.000 2.315 294 I HA 0.434 4.604 4.170 0.000 0.000 0.291 294 I C 0.307 176.392 176.117 -0.053 0.000 1.006 294 I CA -0.086 61.170 61.300 -0.072 0.000 1.265 294 I CB 1.731 39.682 38.000 -0.082 0.000 1.387 294 I HN 0.669 nan 8.210 nan 0.000 0.475 295 T N 0.932 115.482 114.554 -0.006 0.000 3.068 295 T HA 0.508 4.858 4.350 0.000 0.000 0.364 295 T C -0.380 174.326 174.700 0.009 0.000 1.161 295 T CA -0.661 61.446 62.100 0.011 0.000 1.155 295 T CB 1.044 69.944 68.868 0.054 0.000 1.060 295 T HN 0.606 nan 8.240 nan 0.000 0.513 296 T N 1.198 115.749 114.554 -0.005 0.000 2.886 296 T HA 0.574 4.924 4.350 0.000 0.000 0.330 296 T C 0.744 175.438 174.700 -0.010 0.000 1.488 296 T CA 0.549 62.646 62.100 -0.006 0.000 1.054 296 T CB 0.944 69.806 68.868 -0.010 0.000 1.348 296 T HN 1.741 nan 8.240 nan 0.000 0.489 297 G N 1.434 110.230 108.800 -0.008 0.000 2.305 297 G HA2 0.105 4.065 3.960 0.000 0.000 0.287 297 G HA3 0.105 4.065 3.960 0.000 0.000 0.287 297 G C 1.266 176.161 174.900 -0.008 0.000 1.036 297 G CA 1.156 46.251 45.100 -0.009 0.000 0.887 297 G HN 2.214 nan 8.290 nan 0.000 0.505 298 G N -1.863 106.935 108.800 -0.004 0.000 2.160 298 G HA2 -0.277 3.683 3.960 0.000 0.000 0.251 298 G HA3 -0.277 3.683 3.960 0.000 0.000 0.251 298 G C 0.004 174.901 174.900 -0.006 0.000 1.008 298 G CA 0.714 45.813 45.100 -0.002 0.000 0.724 298 G HN 1.247 nan 8.290 nan 0.000 0.514 299 N N -0.994 117.699 118.700 -0.011 0.000 2.229 299 N HA 0.727 5.467 4.740 0.000 0.000 0.298 299 N C -0.676 174.818 175.510 -0.027 0.000 1.114 299 N CA -0.861 52.175 53.050 -0.022 0.000 0.776 299 N CB 1.862 40.329 38.487 -0.034 0.000 1.501 299 N HN 0.138 nan 8.380 nan 0.000 0.474 300 I N 0.828 121.376 120.570 -0.036 0.000 2.436 300 I HA 0.532 4.702 4.170 0.000 0.000 0.289 300 I C 0.030 176.066 176.117 -0.135 0.000 1.010 300 I CA -0.645 60.619 61.300 -0.060 0.000 1.098 300 I CB 1.987 39.977 38.000 -0.017 0.000 1.266 300 I HN 0.513 nan 8.210 nan 0.000 0.434 301 G N 5.366 114.051 108.800 -0.192 0.000 2.590 301 G HA2 0.645 4.605 3.960 0.000 0.000 0.310 301 G HA3 0.645 4.605 3.960 0.000 0.000 0.310 301 G C -1.305 173.353 174.900 -0.403 0.000 1.347 301 G CA -0.397 44.528 45.100 -0.291 0.000 0.963 301 G HN 0.311 nan 8.290 nan 0.000 0.494 302 V N 2.189 121.703 119.914 -0.667 0.000 2.409 302 V HA 0.357 4.477 4.120 0.000 0.000 0.291 302 V C -0.624 175.191 176.094 -0.465 0.000 1.020 302 V CA -1.101 60.799 62.300 -0.667 0.000 0.848 302 V CB 1.656 32.873 31.823 -1.010 0.000 0.990 302 V HN 0.727 nan 8.190 nan 0.000 0.430 303 N N 4.564 123.096 118.700 -0.281 0.000 2.511 303 N HA 0.524 5.264 4.740 0.000 0.000 0.249 303 N C -0.653 174.779 175.510 -0.129 0.000 0.971 303 N CA -0.312 52.638 53.050 -0.166 0.000 0.938 303 N CB 1.351 39.763 38.487 -0.124 0.000 1.131 303 N HN 0.614 nan 8.380 nan 0.000 0.505 304 I N 1.945 122.455 120.570 -0.100 0.000 2.256 304 I HA 0.115 4.285 4.170 0.000 0.000 0.294 304 I C 0.084 176.155 176.117 -0.077 0.000 1.127 304 I CA -0.113 61.103 61.300 -0.140 0.000 1.247 304 I CB -0.062 37.787 38.000 -0.252 0.000 1.460 304 I HN 0.477 nan 8.210 nan 0.000 0.511 305 N N 7.092 125.762 118.700 -0.050 0.000 2.714 305 N HA 0.412 5.152 4.740 0.000 0.000 0.298 305 N C -0.684 174.846 175.510 0.033 0.000 1.298 305 N CA -0.062 52.987 53.050 -0.001 0.000 1.007 305 N CB 0.389 38.867 38.487 -0.014 0.000 1.318 305 N HN 0.444 nan 8.380 nan 0.000 0.516 306 I N 0.347 120.952 120.570 0.059 0.000 2.607 306 I HA 0.373 4.543 4.170 0.000 0.000 0.290 306 I C -2.468 173.790 176.117 0.235 0.000 1.129 306 I CA -2.396 58.997 61.300 0.155 0.000 1.042 306 I CB 2.687 40.807 38.000 0.200 0.000 1.242 306 I HN -0.112 nan 8.210 nan 0.000 0.421 307 P HA 0.429 nan 4.420 nan 0.000 0.272 307 P C 0.071 177.568 177.300 0.328 0.000 1.240 307 P CA 0.206 63.464 63.100 0.265 0.000 0.791 307 P CB 0.741 32.572 31.700 0.218 0.000 0.978 308 G N -0.755 108.189 108.800 0.240 0.000 2.316 308 G HA2 0.098 4.058 3.960 0.000 0.000 0.349 308 G HA3 0.098 4.058 3.960 0.000 0.000 0.349 308 G C -1.394 173.465 174.900 -0.068 0.000 1.274 308 G CA -0.731 44.386 45.100 0.028 0.000 1.018 308 G HN 0.531 nan 8.290 nan 0.000 0.486 309 T N 0.723 115.040 114.554 -0.395 0.000 2.794 309 T HA 0.686 5.036 4.350 0.000 0.000 0.280 309 T C -1.252 173.059 174.700 -0.648 0.000 0.987 309 T CA 0.043 61.961 62.100 -0.302 0.000 0.993 309 T CB 1.076 69.836 68.868 -0.181 0.000 0.939 309 T HN 0.496 nan 8.240 nan 0.000 0.449 310 Y N 1.363 121.627 120.300 -0.061 0.000 2.406 310 Y HA 0.476 5.026 4.550 0.000 0.000 0.340 310 Y C -0.152 175.697 175.900 -0.085 0.000 0.975 310 Y CA -1.119 56.917 58.100 -0.107 0.000 1.056 310 Y CB 1.494 39.880 38.460 -0.123 0.000 1.210 310 Y HN 0.424 nan 8.280 nan 0.000 0.448 311 L N 4.625 125.853 121.223 0.008 0.000 2.319 311 L HA 0.582 4.922 4.340 0.000 0.000 0.280 311 L C -1.136 175.684 176.870 -0.082 0.000 1.099 311 L CA -0.572 54.230 54.840 -0.064 0.000 0.828 311 L CB 0.541 42.553 42.059 -0.079 0.000 1.150 311 L HN 0.484 nan 8.230 nan 0.000 0.442 312 V N 3.538 123.290 119.914 -0.271 0.000 2.540 312 V HA 0.448 4.568 4.120 0.000 0.000 0.302 312 V C -0.128 175.718 176.094 -0.413 0.000 1.035 312 V CA -0.526 61.544 62.300 -0.384 0.000 0.873 312 V CB 2.091 33.469 31.823 -0.742 0.000 0.992 312 V HN 0.767 nan 8.190 nan 0.000 0.428 313 T N 5.930 120.370 114.554 -0.189 0.000 2.809 313 T HA 0.609 4.959 4.350 0.000 0.000 0.284 313 T C -0.606 174.068 174.700 -0.043 0.000 0.992 313 T CA -0.102 61.928 62.100 -0.117 0.000 0.957 313 T CB 1.222 70.077 68.868 -0.021 0.000 0.942 313 T HN 0.589 nan 8.240 nan 0.000 0.439 314 I N 3.753 124.310 120.570 -0.022 0.000 2.436 314 I HA 0.663 4.834 4.170 0.000 0.000 0.289 314 I C -1.294 174.876 176.117 0.089 0.000 1.010 314 I CA -0.833 60.518 61.300 0.084 0.000 1.098 314 I CB 0.951 39.059 38.000 0.181 0.000 1.266 314 I HN 0.315 nan 8.210 nan 0.000 0.434 315 V N 8.263 128.235 119.914 0.096 0.000 2.378 315 V HA 0.412 4.532 4.120 0.000 0.000 0.288 315 V C -0.214 175.934 176.094 0.091 0.000 1.016 315 V CA -0.514 61.834 62.300 0.080 0.000 0.840 315 V CB 1.510 33.370 31.823 0.062 0.000 0.994 315 V HN 0.540 nan 8.190 nan 0.000 0.431 316 L N 4.979 126.252 121.223 0.083 0.000 2.296 316 L HA 0.549 4.889 4.340 0.000 0.000 0.286 316 L C 0.239 177.146 176.870 0.061 0.000 1.023 316 L CA -0.472 54.416 54.840 0.081 0.000 0.812 316 L CB 1.169 43.278 42.059 0.082 0.000 1.223 316 L HN 0.526 nan 8.230 nan 0.000 0.421 317 N N 3.962 122.697 118.700 0.058 0.000 2.439 317 N HA 0.543 5.283 4.740 0.000 0.000 0.243 317 N C -0.602 174.934 175.510 0.043 0.000 1.088 317 N CA 0.013 53.090 53.050 0.045 0.000 0.940 317 N CB 1.617 40.129 38.487 0.041 0.000 1.180 317 N HN 0.723 nan 8.380 nan 0.000 0.505 318 A N 1.370 124.213 122.820 0.038 0.000 2.594 318 A HA 0.346 4.666 4.320 0.000 0.000 0.296 318 A C 0.905 178.505 177.584 0.027 0.000 1.061 318 A CA -0.580 51.477 52.037 0.033 0.000 0.689 318 A CB 0.746 19.768 19.000 0.037 0.000 1.280 318 A HN 0.339 nan 8.150 nan 0.000 0.406 319 T N 1.027 115.595 114.554 0.023 0.000 2.652 319 T HA 0.026 4.376 4.350 0.000 0.000 0.267 319 T C 1.058 175.769 174.700 0.018 0.000 1.039 319 T CA 2.270 64.381 62.100 0.019 0.000 1.153 319 T CB -0.306 68.572 68.868 0.015 0.000 0.863 319 T HN 1.757 nan 8.240 nan 0.000 0.428 320 S N 0.078 115.789 115.700 0.019 0.000 2.579 320 S HA 0.690 5.160 4.470 0.000 0.000 0.272 320 S C -1.150 173.462 174.600 0.020 0.000 1.141 320 S CA -1.265 56.946 58.200 0.018 0.000 0.843 320 S CB 1.805 65.013 63.200 0.014 0.000 1.122 320 S HN 0.469 nan 8.310 nan 0.000 0.468 321 I N -1.107 119.475 120.570 0.021 0.000 2.969 321 I HA 0.949 5.119 4.170 0.000 0.000 0.307 321 I C 0.442 176.568 176.117 0.016 0.000 1.149 321 I CA -1.051 60.262 61.300 0.021 0.000 1.008 321 I CB 1.502 39.521 38.000 0.032 0.000 1.232 321 I HN 0.815 nan 8.210 nan 0.000 0.435 322 G N 1.711 110.518 108.800 0.011 0.000 3.329 322 G HA2 0.435 4.395 3.960 0.000 0.000 0.180 322 G HA3 0.435 4.395 3.960 0.000 0.000 0.180 322 G C -0.471 174.431 174.900 0.003 0.000 1.640 322 G CA -0.554 44.550 45.100 0.006 0.000 1.018 322 G HN 0.640 nan 8.290 nan 0.000 0.581 323 S N -0.203 115.494 115.700 -0.005 0.000 2.586 323 S HA 0.378 4.848 4.470 0.000 0.000 0.274 323 S C -0.219 174.361 174.600 -0.033 0.000 1.281 323 S CA -0.436 57.756 58.200 -0.013 0.000 1.035 323 S CB 1.129 64.322 63.200 -0.012 0.000 0.962 323 S HN 0.370 nan 8.310 nan 0.000 0.512 324 L N 4.332 125.523 121.223 -0.053 0.000 2.260 324 L HA 0.385 4.725 4.340 0.000 0.000 0.289 324 L C -0.144 176.603 176.870 -0.203 0.000 1.057 324 L CA -0.179 54.574 54.840 -0.145 0.000 0.811 324 L CB 0.419 42.376 42.059 -0.170 0.000 1.184 324 L HN 0.770 nan 8.230 nan 0.000 0.429 325 T N 0.970 115.354 114.554 -0.283 0.000 2.885 325 T HA 0.532 4.882 4.350 0.000 0.000 0.285 325 T C -0.583 173.860 174.700 -0.428 0.000 1.019 325 T CA -0.509 61.462 62.100 -0.215 0.000 1.010 325 T CB 1.487 70.303 68.868 -0.088 0.000 1.022 325 T HN 0.293 nan 8.240 nan 0.000 0.466 326 F N 1.317 121.257 119.950 -0.016 0.000 2.363 326 F HA 0.482 5.009 4.527 0.000 0.000 0.366 326 F C 1.262 177.069 175.800 0.011 0.000 1.083 326 F CA -0.820 57.183 58.000 0.005 0.000 1.176 326 F CB 1.770 40.755 39.000 -0.025 0.000 1.432 326 F HN 0.739 nan 8.300 nan 0.000 0.482 327 T N 0.225 114.843 114.554 0.106 0.000 3.043 327 T HA 0.366 4.716 4.350 0.000 0.000 0.272 327 T C 0.893 175.625 174.700 0.054 0.000 0.990 327 T CA 0.554 62.693 62.100 0.064 0.000 0.897 327 T CB -0.033 68.846 68.868 0.019 0.000 1.111 327 T HN 0.692 nan 8.240 nan 0.000 0.529 328 G N 1.352 110.195 108.800 0.071 0.000 3.387 328 G HA2 0.205 4.165 3.960 0.000 0.000 0.194 328 G HA3 0.205 4.165 3.960 0.000 0.000 0.194 328 G C 0.600 175.548 174.900 0.079 0.000 1.417 328 G CA -0.012 45.121 45.100 0.056 0.000 0.777 328 G HN 0.431 nan 8.290 nan 0.000 0.721 329 N N -0.412 118.336 118.700 0.080 0.000 2.461 329 N HA 0.140 4.880 4.740 0.000 0.000 0.188 329 N C -0.029 175.553 175.510 0.120 0.000 1.134 329 N CA 0.152 53.256 53.050 0.089 0.000 0.878 329 N CB 0.231 38.764 38.487 0.076 0.000 0.972 329 N HN 0.145 nan 8.380 nan 0.000 0.456 330 S N -0.266 115.533 115.700 0.164 0.000 2.568 330 S HA 0.419 4.889 4.470 0.000 0.000 0.293 330 S C -0.897 173.806 174.600 0.171 0.000 1.089 330 S CA -0.886 57.432 58.200 0.198 0.000 0.945 330 S CB 2.386 65.766 63.200 0.301 0.000 1.077 330 S HN 0.128 nan 8.310 nan 0.000 0.485 331 K N 1.160 121.599 120.400 0.064 0.000 2.324 331 K HA 0.469 4.789 4.320 0.000 0.000 0.253 331 K C -1.060 175.368 176.600 -0.288 0.000 0.932 331 K CA -0.864 55.373 56.287 -0.083 0.000 0.799 331 K CB 1.782 34.252 32.500 -0.050 0.000 1.154 331 K HN 0.438 nan 8.250 nan 0.000 0.425 332 L N 2.930 123.745 121.223 -0.680 0.000 2.453 332 L HA 0.143 4.483 4.340 0.000 0.000 0.272 332 L C -0.953 175.728 176.870 -0.315 0.000 1.182 332 L CA 0.195 54.563 54.840 -0.786 0.000 0.858 332 L CB 0.845 42.227 42.059 -1.128 0.000 1.120 332 L HN 0.299 nan 8.230 nan 0.000 0.474 333 V N 6.752 126.559 119.914 -0.179 0.000 2.384 333 V HA 0.739 4.859 4.120 0.000 0.000 0.287 333 V C 0.940 177.005 176.094 -0.049 0.000 1.020 333 V CA 0.149 62.396 62.300 -0.088 0.000 0.850 333 V CB 0.102 31.893 31.823 -0.054 0.000 0.987 333 V HN 1.242 nan 8.190 nan 0.000 0.436 334 G N 5.740 114.517 108.800 -0.039 0.000 2.596 334 G HA2 -0.301 3.659 3.960 0.000 0.000 0.295 334 G HA3 -0.301 3.659 3.960 0.000 0.000 0.295 334 G C -0.072 174.837 174.900 0.016 0.000 1.240 334 G CA 0.584 45.684 45.100 -0.001 0.000 0.985 334 G HN 0.805 nan 8.290 nan 0.000 0.555 335 N N -0.277 118.472 118.700 0.082 0.000 2.456 335 N HA 0.572 5.312 4.740 0.000 0.000 0.296 335 N C -0.280 175.328 175.510 0.164 0.000 1.102 335 N CA 0.523 53.628 53.050 0.091 0.000 0.924 335 N CB 1.698 40.234 38.487 0.082 0.000 1.186 335 N HN 0.768 nan 8.380 nan 0.000 0.492 336 S N 2.382 118.150 115.700 0.112 0.000 2.442 336 S HA 0.493 4.963 4.470 0.000 0.000 0.297 336 S C -1.209 173.445 174.600 0.090 0.000 1.131 336 S CA -0.699 57.604 58.200 0.172 0.000 1.092 336 S CB 0.075 63.336 63.200 0.101 0.000 0.998 336 S HN 0.355 nan 8.310 nan 0.000 0.478 337 L N 5.868 127.121 121.223 0.050 0.000 2.262 337 L HA 0.537 4.877 4.340 0.000 0.000 0.288 337 L C -0.392 176.474 176.870 -0.006 0.000 1.035 337 L CA -0.187 54.607 54.840 -0.077 0.000 0.820 337 L CB 0.949 42.809 42.059 -0.331 0.000 1.204 337 L HN 0.655 nan 8.230 nan 0.000 0.424 338 N N 3.554 122.255 118.700 0.003 0.000 2.314 338 N HA 0.579 5.319 4.740 0.000 0.000 0.294 338 N C -1.118 174.395 175.510 0.006 0.000 1.029 338 N CA -0.374 52.691 53.050 0.025 0.000 0.845 338 N CB 3.006 41.514 38.487 0.034 0.000 1.321 338 N HN 0.123 nan 8.380 nan 0.000 0.481 339 V N 1.319 121.240 119.914 0.012 0.000 2.482 339 V HA 0.451 4.571 4.120 0.000 0.000 0.295 339 V C -0.129 175.975 176.094 0.016 0.000 1.026 339 V CA -0.696 61.608 62.300 0.006 0.000 0.856 339 V CB 1.583 33.404 31.823 -0.002 0.000 1.001 339 V HN 0.820 nan 8.190 nan 0.000 0.424 340 T N 1.295 115.858 114.554 0.015 0.000 2.829 340 T HA 0.854 5.204 4.350 0.000 0.000 0.280 340 T C -0.158 174.551 174.700 0.014 0.000 0.999 340 T CA -0.413 61.698 62.100 0.018 0.000 0.983 340 T CB 1.891 70.770 68.868 0.018 0.000 0.968 340 T HN 0.836 nan 8.240 nan 0.000 0.446 341 S N 1.407 117.117 115.700 0.016 0.000 2.732 341 S HA 0.688 5.158 4.470 0.000 0.000 0.293 341 S C -0.316 174.293 174.600 0.015 0.000 1.159 341 S CA -0.929 57.279 58.200 0.014 0.000 0.847 341 S CB 1.435 64.643 63.200 0.013 0.000 1.169 341 S HN 0.847 nan 8.310 nan 0.000 0.501 342 S N -0.131 115.577 115.700 0.013 0.000 2.443 342 S HA 0.496 4.966 4.470 0.000 0.000 0.284 342 S C 1.274 175.883 174.600 0.015 0.000 1.206 342 S CA 0.779 58.987 58.200 0.013 0.000 1.074 342 S CB -0.898 62.308 63.200 0.011 0.000 0.963 342 S HN 2.187 nan 8.310 nan 0.000 0.501 343 G N 3.088 111.899 108.800 0.018 0.000 2.232 343 G HA2 0.038 3.998 3.960 0.000 0.000 0.226 343 G HA3 0.038 3.998 3.960 0.000 0.000 0.226 343 G C 0.054 174.968 174.900 0.024 0.000 0.996 343 G CA -0.243 44.869 45.100 0.020 0.000 0.626 343 G HN 1.630 nan 8.290 nan 0.000 0.509 344 A N -0.758 122.077 122.820 0.024 0.000 2.540 344 A HA 0.860 5.180 4.320 0.000 0.000 0.297 344 A C -0.462 177.140 177.584 0.030 0.000 1.056 344 A CA 0.697 52.751 52.037 0.029 0.000 0.700 344 A CB 1.494 20.510 19.000 0.026 0.000 1.280 344 A HN 1.222 nan 8.150 nan 0.000 0.398 345 S N -0.283 115.440 115.700 0.038 0.000 2.570 345 S HA 0.908 5.378 4.470 0.000 0.000 0.286 345 S C -0.467 174.162 174.600 0.048 0.000 1.099 345 S CA 0.029 58.253 58.200 0.041 0.000 0.913 345 S CB 1.902 65.130 63.200 0.045 0.000 1.085 345 S HN 1.952 nan 8.310 nan 0.000 0.480 346 A N 2.302 125.148 122.820 0.044 0.000 2.398 346 A HA 0.837 5.157 4.320 0.000 0.000 0.301 346 A C -1.563 176.052 177.584 0.053 0.000 1.041 346 A CA -0.613 51.452 52.037 0.045 0.000 0.711 346 A CB 0.730 19.746 19.000 0.027 0.000 1.240 346 A HN 0.702 nan 8.150 nan 0.000 0.420 347 L N 1.682 122.949 121.223 0.074 0.000 2.385 347 L HA 0.731 5.071 4.340 0.000 0.000 0.273 347 L C -0.517 176.384 176.870 0.051 0.000 0.990 347 L CA -0.619 54.296 54.840 0.124 0.000 0.821 347 L CB 2.586 44.792 42.059 0.245 0.000 1.279 347 L HN 0.721 nan 8.230 nan 0.000 0.412 348 T N 1.258 115.853 114.554 0.069 0.000 2.876 348 T HA 0.867 5.218 4.350 0.000 0.000 0.289 348 T C -0.742 174.109 174.700 0.251 0.000 1.014 348 T CA -0.654 61.442 62.100 -0.006 0.000 0.986 348 T CB 1.816 70.726 68.868 0.069 0.000 1.021 348 T HN 0.480 nan 8.240 nan 0.000 0.458 349 F N -1.742 118.354 119.950 0.242 0.000 2.799 349 F HA 0.718 5.245 4.527 0.000 0.000 0.316 349 F C -0.779 175.069 175.800 0.080 0.000 1.155 349 F CA -1.240 56.892 58.000 0.221 0.000 0.916 349 F CB 0.969 40.039 39.000 0.117 0.000 1.294 349 F HN 0.653 nan 8.300 nan 0.000 0.447 350 T N 1.115 115.794 114.554 0.207 0.000 2.841 350 T HA 0.807 5.157 4.350 0.000 0.000 0.283 350 T C -1.096 173.698 174.700 0.157 0.000 1.000 350 T CA -0.624 61.529 62.100 0.088 0.000 0.977 350 T CB 1.420 70.249 68.868 -0.064 0.000 0.979 350 T HN 1.212 nan 8.240 nan 0.000 0.446 351 L N 1.404 122.748 121.223 0.202 0.000 2.323 351 L HA 0.752 5.092 4.340 0.000 0.000 0.265 351 L C -0.597 176.361 176.870 0.147 0.000 1.012 351 L CA -1.183 53.755 54.840 0.163 0.000 0.820 351 L CB 1.089 43.339 42.059 0.319 0.000 1.334 351 L HN 0.702 nan 8.230 nan 0.000 0.427 352 N N 0.148 118.906 118.700 0.098 0.000 2.408 352 N HA 0.588 5.328 4.740 0.000 0.000 0.280 352 N C -1.135 174.469 175.510 0.157 0.000 1.002 352 N CA -0.583 52.532 53.050 0.109 0.000 0.907 352 N CB 1.709 40.224 38.487 0.046 0.000 1.161 352 N HN 0.775 nan 8.380 nan 0.000 0.488 353 S N 0.167 115.995 115.700 0.213 0.000 2.482 353 S HA 0.239 4.709 4.470 0.000 0.000 0.303 353 S C 1.114 175.812 174.600 0.164 0.000 1.091 353 S CA -0.719 57.598 58.200 0.195 0.000 1.057 353 S CB 1.089 64.415 63.200 0.209 0.000 1.031 353 S HN 0.651 nan 8.310 nan 0.000 0.485 354 T N 1.343 115.975 114.554 0.130 0.000 3.055 354 T HA 0.246 4.596 4.350 0.000 0.000 0.265 354 T C 1.613 176.397 174.700 0.139 0.000 1.111 354 T CA 1.017 63.189 62.100 0.120 0.000 1.118 354 T CB -0.632 68.294 68.868 0.096 0.000 0.909 354 T HN 1.767 nan 8.240 nan 0.000 0.501 355 G N 0.790 109.670 108.800 0.134 0.000 2.184 355 G HA2 -0.268 3.692 3.960 0.000 0.000 0.264 355 G HA3 -0.268 3.692 3.960 0.000 0.000 0.264 355 G C 0.299 175.267 174.900 0.114 0.000 0.975 355 G CA 0.295 45.472 45.100 0.128 0.000 0.642 355 G HN 1.408 nan 8.290 nan 0.000 0.536 356 V N 2.038 122.019 119.914 0.111 0.000 2.470 356 V HA 0.620 4.740 4.120 0.000 0.000 0.276 356 V C -1.534 174.600 176.094 0.067 0.000 1.040 356 V CA -1.671 60.691 62.300 0.103 0.000 1.008 356 V CB 0.976 32.863 31.823 0.107 0.000 0.990 356 V HN 0.172 nan 8.190 nan 0.000 0.477 357 P HA 0.179 nan 4.420 nan 0.000 0.268 357 P C -1.065 176.246 177.300 0.018 0.000 1.205 357 P CA 0.185 63.297 63.100 0.020 0.000 0.771 357 P CB 0.351 32.053 31.700 0.003 0.000 0.858 358 N N 0.747 119.450 118.700 0.004 0.000 2.399 358 N HA 0.180 4.920 4.740 0.000 0.000 0.280 358 N C 1.000 176.502 175.510 -0.013 0.000 1.008 358 N CA -0.446 52.605 53.050 0.002 0.000 0.894 358 N CB 1.005 39.496 38.487 0.006 0.000 1.273 358 N HN 0.057 nan 8.380 nan 0.000 0.486 359 S N 0.910 116.604 115.700 -0.011 0.000 2.370 359 S HA -0.130 4.340 4.470 0.000 0.000 0.226 359 S C 1.287 175.874 174.600 -0.023 0.000 1.033 359 S CA 1.784 59.974 58.200 -0.017 0.000 1.011 359 S CB -0.038 63.155 63.200 -0.011 0.000 0.852 359 S HN 0.789 nan 8.310 nan 0.000 0.457 360 S N -0.412 115.277 115.700 -0.019 0.000 2.559 360 S HA 0.302 4.772 4.470 0.000 0.000 0.226 360 S C 0.138 174.721 174.600 -0.027 0.000 1.030 360 S CA -0.599 57.588 58.200 -0.022 0.000 0.956 360 S CB 0.255 63.447 63.200 -0.014 0.000 0.900 360 S HN 0.294 nan 8.310 nan 0.000 0.510 361 N N 1.946 120.631 118.700 -0.026 0.000 2.504 361 N HA 0.356 5.096 4.740 0.000 0.000 0.280 361 N C -1.289 174.197 175.510 -0.039 0.000 1.052 361 N CA -0.088 52.945 53.050 -0.028 0.000 0.887 361 N CB 2.081 40.564 38.487 -0.007 0.000 1.323 361 N HN 0.052 nan 8.380 nan 0.000 0.509 362 S N 0.408 116.062 115.700 -0.076 0.000 2.589 362 S HA 0.076 4.546 4.470 0.000 0.000 0.265 362 S C 1.511 176.067 174.600 -0.074 0.000 1.342 362 S CA -0.428 57.704 58.200 -0.114 0.000 1.005 362 S CB 1.116 64.192 63.200 -0.208 0.000 0.909 362 S HN 0.486 nan 8.310 nan 0.000 0.555 363 S N 0.575 116.236 115.700 -0.066 0.000 2.359 363 S HA -0.074 4.396 4.470 0.000 0.000 0.223 363 S C 0.399 175.102 174.600 0.171 0.000 1.039 363 S CA 1.625 59.870 58.200 0.075 0.000 1.042 363 S CB -0.416 62.842 63.200 0.097 0.000 0.915 363 S HN 0.715 nan 8.310 nan 0.000 0.439 364 F N -0.576 119.330 119.950 -0.073 0.000 2.588 364 F HA 0.827 5.354 4.527 0.000 0.000 0.310 364 F C -0.822 174.820 175.800 -0.264 0.000 1.082 364 F CA -1.099 56.688 58.000 -0.354 0.000 0.929 364 F CB 1.450 40.087 39.000 -0.604 0.000 1.254 364 F HN -0.262 nan 8.300 nan 0.000 0.455 365 S N 1.354 116.937 115.700 -0.194 0.000 2.568 365 S HA 0.791 5.261 4.470 0.000 0.000 0.293 365 S C -1.279 173.290 174.600 -0.051 0.000 1.089 365 S CA -0.826 57.279 58.200 -0.157 0.000 0.945 365 S CB 2.099 65.216 63.200 -0.138 0.000 1.077 365 S HN 0.615 nan 8.310 nan 0.000 0.485 366 V N 1.900 121.803 119.914 -0.017 0.000 2.409 366 V HA 0.705 4.825 4.120 0.000 0.000 0.291 366 V C 0.688 176.775 176.094 -0.011 0.000 1.020 366 V CA -0.528 61.777 62.300 0.009 0.000 0.848 366 V CB 1.308 33.170 31.823 0.066 0.000 0.990 366 V HN 0.989 nan 8.190 nan 0.000 0.430 367 G N 1.607 110.397 108.800 -0.016 0.000 2.488 367 G HA2 0.489 4.449 3.960 0.000 0.000 0.318 367 G HA3 0.489 4.449 3.960 0.000 0.000 0.318 367 G C 0.476 175.373 174.900 -0.005 0.000 1.188 367 G CA 0.181 45.272 45.100 -0.016 0.000 0.944 367 G HN 1.398 nan 8.290 nan 0.000 0.495 368 T N -2.287 112.264 114.554 -0.005 0.000 3.549 368 T HA -0.216 4.134 4.350 0.000 0.000 0.398 368 T C -0.085 174.618 174.700 0.005 0.000 0.766 368 T CA 0.722 62.822 62.100 -0.000 0.000 2.007 368 T CB -1.654 67.214 68.868 -0.000 0.000 1.727 368 T HN 1.841 nan 8.240 nan 0.000 0.693 369 V N 3.333 123.251 119.914 0.007 0.000 2.427 369 V HA 0.794 4.914 4.120 0.000 0.000 0.286 369 V C 0.056 176.158 176.094 0.014 0.000 1.034 369 V CA -0.501 61.808 62.300 0.014 0.000 0.893 369 V CB 1.984 33.820 31.823 0.021 0.000 0.982 369 V HN 0.484 nan 8.190 nan 0.000 0.452 370 V N 6.604 126.527 119.914 0.016 0.000 2.417 370 V HA 0.723 4.843 4.120 0.000 0.000 0.291 370 V C 0.776 176.880 176.094 0.017 0.000 1.024 370 V CA -0.074 62.234 62.300 0.014 0.000 0.861 370 V CB 0.822 32.652 31.823 0.012 0.000 0.985 370 V HN 1.942 nan 8.190 nan 0.000 0.436 371 A N 4.574 127.403 122.820 0.016 0.000 2.416 371 A HA -0.172 4.148 4.320 0.000 0.000 0.293 371 A C -0.241 177.358 177.584 0.025 0.000 1.452 371 A CA 0.468 52.516 52.037 0.018 0.000 0.738 371 A CB -1.361 17.649 19.000 0.016 0.000 1.123 371 A HN 1.327 nan 8.150 nan 0.000 0.389 372 L N 1.016 122.255 121.223 0.028 0.000 2.433 372 L HA 0.524 4.864 4.340 0.000 0.000 0.275 372 L C 1.165 178.061 176.870 0.043 0.000 1.128 372 L CA 1.648 56.511 54.840 0.038 0.000 0.875 372 L CB 0.686 42.769 42.059 0.041 0.000 1.171 372 L HN 0.486 nan 8.230 nan 0.000 0.463 373 T N 4.244 118.826 114.554 0.047 0.000 3.018 373 T HA 0.274 4.624 4.350 0.000 0.000 0.246 373 T C 0.292 175.028 174.700 0.059 0.000 1.026 373 T CA 0.191 62.321 62.100 0.049 0.000 1.081 373 T CB 0.112 69.004 68.868 0.041 0.000 0.970 373 T HN 0.586 nan 8.240 nan 0.000 0.475 374 R N 0.463 121.001 120.500 0.064 0.000 2.561 374 R HA 0.545 4.885 4.340 0.000 0.000 0.266 374 R C -2.357 174.000 176.300 0.095 0.000 1.091 374 R CA -0.360 55.782 56.100 0.070 0.000 0.927 374 R CB 1.698 32.027 30.300 0.049 0.000 1.240 374 R HN -0.027 nan 8.270 nan 0.000 0.449 375 V N 4.316 124.310 119.914 0.132 0.000 2.409 375 V HA 0.589 4.709 4.120 0.000 0.000 0.291 375 V C -0.550 175.668 176.094 0.206 0.000 1.020 375 V CA -0.766 61.653 62.300 0.199 0.000 0.848 375 V CB 1.640 33.646 31.823 0.306 0.000 0.990 375 V HN 0.672 nan 8.190 nan 0.000 0.430 376 R N 4.476 125.080 120.500 0.174 0.000 2.480 376 R HA 0.820 5.160 4.340 0.000 0.000 0.306 376 R C -0.663 175.752 176.300 0.192 0.000 0.958 376 R CA -0.269 55.928 56.100 0.161 0.000 0.861 376 R CB 2.161 32.511 30.300 0.084 0.000 1.171 376 R HN 0.810 nan 8.270 nan 0.000 0.445 377 M N 0.922 120.669 119.600 0.245 0.000 2.531 377 M HA 0.509 4.989 4.480 0.000 0.000 0.286 377 M C -1.451 174.956 176.300 0.178 0.000 1.232 377 M CA -0.385 55.037 55.300 0.203 0.000 0.877 377 M CB 2.895 35.630 32.600 0.225 0.000 1.726 377 M HN 0.509 nan 8.290 nan 0.000 0.463 378 T N 4.011 118.636 114.554 0.119 0.000 2.879 378 T HA 0.711 5.061 4.350 0.000 0.000 0.290 378 T C -1.380 173.380 174.700 0.100 0.000 0.993 378 T CA -0.459 61.708 62.100 0.111 0.000 0.975 378 T CB 0.755 69.669 68.868 0.078 0.000 0.981 378 T HN 0.546 nan 8.240 nan 0.000 0.439 379 I N 3.689 124.354 120.570 0.159 0.000 2.466 379 I HA 0.452 4.622 4.170 0.000 0.000 0.289 379 I C -0.283 175.990 176.117 0.260 0.000 1.026 379 I CA -0.698 60.705 61.300 0.172 0.000 1.078 379 I CB 2.464 40.575 38.000 0.185 0.000 1.249 379 I HN 0.482 nan 8.210 nan 0.000 0.429 380 T N 5.023 119.679 114.554 0.170 0.000 2.928 380 T HA 0.331 4.681 4.350 0.000 0.000 0.296 380 T C -0.269 174.433 174.700 0.002 0.000 1.000 380 T CA -0.645 61.555 62.100 0.166 0.000 0.989 380 T CB 1.753 70.680 68.868 0.100 0.000 1.005 380 T HN 0.492 nan 8.240 nan 0.000 0.442 381 R N 1.891 122.309 120.500 -0.138 0.000 2.522 381 R HA 0.444 4.784 4.340 0.000 0.000 0.284 381 R C 0.085 176.248 176.300 -0.228 0.000 1.032 381 R CA 0.073 55.910 56.100 -0.439 0.000 1.049 381 R CB -0.210 29.896 30.300 -0.324 0.000 0.956 381 R HN 0.943 nan 8.270 nan 0.000 0.422 382 C N -0.057 119.068 119.300 -0.291 0.000 3.251 382 C HA 0.583 5.043 4.460 0.000 0.000 0.376 382 C C -0.266 174.633 174.990 -0.153 0.000 1.791 382 C CA -1.007 57.913 59.018 -0.163 0.000 1.163 382 C CB 1.305 28.969 27.740 -0.125 0.000 2.128 382 C HN 0.726 nan 8.230 nan 0.000 0.429 383 S N 1.420 117.057 115.700 -0.105 0.000 2.541 383 S HA 0.649 5.119 4.470 0.000 0.000 0.283 383 S C -1.332 173.216 174.600 -0.087 0.000 1.196 383 S CA -0.996 57.155 58.200 -0.081 0.000 1.062 383 S CB 1.265 64.432 63.200 -0.055 0.000 1.009 383 S HN 0.725 nan 8.310 nan 0.000 0.502 384 P HA -0.062 nan 4.420 nan 0.000 0.225 384 P C 0.822 178.084 177.300 -0.064 0.000 1.148 384 P CA 0.677 63.738 63.100 -0.065 0.000 0.779 384 P CB 0.156 31.828 31.700 -0.047 0.000 0.780 385 E N -0.554 119.613 120.200 -0.056 0.000 2.333 385 E HA -0.091 4.259 4.350 0.000 0.000 0.198 385 E C 1.394 177.954 176.600 -0.066 0.000 1.007 385 E CA 1.052 57.422 56.400 -0.049 0.000 0.845 385 E CB -0.644 29.033 29.700 -0.037 0.000 0.766 385 E HN 0.182 nan 8.360 nan 0.000 0.507 386 T N 0.099 114.595 114.554 -0.096 0.000 3.069 386 T HA 0.296 4.646 4.350 0.000 0.000 0.252 386 T C 0.382 174.947 174.700 -0.225 0.000 1.053 386 T CA 0.221 62.240 62.100 -0.136 0.000 0.964 386 T CB 0.036 68.826 68.868 -0.131 0.000 1.005 386 T HN 0.137 nan 8.240 nan 0.000 0.532 387 A N 0.688 123.402 122.820 -0.177 0.000 2.507 387 A HA 0.402 4.722 4.320 0.000 0.000 0.235 387 A C -0.471 177.010 177.584 -0.172 0.000 1.070 387 A CA 0.078 52.000 52.037 -0.192 0.000 0.768 387 A CB -0.040 18.914 19.000 -0.078 0.000 1.011 387 A HN 0.460 nan 8.150 nan 0.000 0.502 388 Y N 0.084 120.389 120.300 0.009 0.000 2.336 388 Y HA 0.383 4.933 4.550 0.000 0.000 0.331 388 Y C 0.702 176.605 175.900 0.006 0.000 1.211 388 Y CA 0.048 58.155 58.100 0.011 0.000 1.346 388 Y CB 0.414 38.888 38.460 0.024 0.000 1.271 388 Y HN 0.466 nan 8.280 nan 0.000 0.538 389 L N 2.401 123.737 121.223 0.188 0.000 2.379 389 L HA 0.573 4.913 4.340 0.000 0.000 0.269 389 L C 0.721 177.636 176.870 0.076 0.000 1.084 389 L CA -1.031 53.867 54.840 0.097 0.000 0.802 389 L CB 0.749 42.849 42.059 0.069 0.000 1.175 389 L HN 0.787 nan 8.230 nan 0.000 0.448 390 A N 0.000 122.848 122.820 0.046 0.000 2.254 390 A HA 0.000 4.320 4.320 0.000 0.000 0.244 390 A CA 0.000 52.055 52.037 0.030 0.000 0.836 390 A CB 0.000 19.012 19.000 0.020 0.000 0.831 390 A HN 0.000 nan 8.150 nan 0.000 0.486