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 3c7t_1_D DATA FIRST_RESID 72 DATA SEQUENCE RRWVFALRHG ERVDLTYGPW VPHCFENDTY VRKDLNLPLK LAHRAGGKGG DATA SEQUENCE YVKDTPLTRL GWFQAQLVGE GMRMAGVSIK HVYASPALRC VETAQGFLDG DATA SEQUENCE LRADPSVKIK VEPGLFEFKN WHMPKGIDFM TPIELCKAGL NVDMTYKPYV DATA SEQUENCE EMDASAETMD EFFKRGEVAM QAAVNDTEKD GGNVIFIGHA ITLDQMVGAL DATA SEQUENCE HRLRDDMEDV QPYEIGRNLL KVPYCALGAM RGKPWDVVSP PCPPSINSSS DATA SEQUENCE GRFDWRILI 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 72 R HA 0.000 nan 4.340 nan 0.000 0.208 72 R C 0.000 176.185 176.300 -0.192 0.000 0.893 72 R CA 0.000 55.986 56.100 -0.190 0.000 0.921 72 R CB 0.000 30.129 30.300 -0.285 0.000 0.687 73 R N -0.044 120.382 120.500 -0.124 0.000 2.596 73 R HA 0.534 4.874 4.340 -0.001 0.000 0.267 73 R C -1.182 175.132 176.300 0.024 0.000 1.026 73 R CA -0.661 55.457 56.100 0.030 0.000 1.087 73 R CB 0.985 31.384 30.300 0.165 0.000 1.132 73 R HN 0.527 nan 8.270 nan 0.000 0.531 74 W N 0.596 121.909 121.300 0.022 0.000 2.512 74 W HA 0.515 5.174 4.660 -0.001 0.000 0.335 74 W C -0.868 175.488 176.519 -0.272 0.000 1.088 74 W CA -0.609 56.614 57.345 -0.202 0.000 1.236 74 W CB 1.959 31.137 29.460 -0.469 0.000 1.307 74 W HN 0.165 nan 8.180 nan 0.000 0.567 75 V N 3.680 123.511 119.914 -0.139 0.000 2.531 75 V HA 0.481 4.600 4.120 -0.001 0.000 0.301 75 V C -0.809 175.069 176.094 -0.360 0.000 1.034 75 V CA -1.009 61.142 62.300 -0.248 0.000 0.865 75 V CB 0.927 32.584 31.823 -0.276 0.000 0.995 75 V HN 0.285 nan 8.190 nan 0.000 0.424 76 F N 2.203 122.144 119.950 -0.015 0.000 2.556 76 F HA 0.894 5.421 4.527 -0.001 0.000 0.327 76 F C 0.401 176.186 175.800 -0.025 0.000 1.059 76 F CA -0.747 57.244 58.000 -0.014 0.000 0.953 76 F CB 2.088 41.032 39.000 -0.094 0.000 1.227 76 F HN 0.556 nan 8.300 nan 0.000 0.478 77 A N 2.119 125.079 122.820 0.233 0.000 2.393 77 A HA 0.841 5.160 4.320 -0.001 0.000 0.306 77 A C -2.172 175.449 177.584 0.061 0.000 1.050 77 A CA -0.629 51.507 52.037 0.166 0.000 0.724 77 A CB 1.624 20.732 19.000 0.180 0.000 1.248 77 A HN 0.698 nan 8.150 nan 0.000 0.424 78 L N 1.547 122.767 121.223 -0.005 0.000 2.438 78 L HA 0.579 4.919 4.340 -0.001 0.000 0.270 78 L C -0.057 176.771 176.870 -0.069 0.000 0.972 78 L CA -0.304 54.487 54.840 -0.081 0.000 0.831 78 L CB 1.800 43.725 42.059 -0.223 0.000 1.273 78 L HN 0.854 nan 8.230 nan 0.000 0.405 79 R N 2.131 122.584 120.500 -0.078 0.000 2.539 79 R HA 0.284 4.624 4.340 -0.001 0.000 0.275 79 R C -0.426 175.775 176.300 -0.165 0.000 1.077 79 R CA -0.330 55.681 56.100 -0.149 0.000 1.097 79 R CB 0.449 30.636 30.300 -0.188 0.000 1.018 79 R HN 0.887 nan 8.270 nan 0.000 0.483 80 H N 0.687 119.742 119.070 -0.025 0.000 2.895 80 H HA 0.213 4.768 4.556 -0.001 0.000 0.371 80 H C 0.542 175.883 175.328 0.021 0.000 1.219 80 H CA -0.001 56.019 56.048 -0.047 0.000 1.431 80 H CB 0.199 29.922 29.762 -0.064 0.000 1.414 80 H HN 0.707 nan 8.280 nan 0.000 0.617 81 G N -0.340 108.508 108.800 0.080 0.000 2.535 81 G HA2 0.124 4.083 3.960 -0.001 0.000 0.282 81 G HA3 0.124 4.083 3.960 -0.001 0.000 0.282 81 G C -0.600 174.078 174.900 -0.370 0.000 1.350 81 G CA -0.652 44.399 45.100 -0.082 0.000 1.039 81 G HN 0.925 nan 8.290 nan 0.000 0.509 82 E N -0.369 119.339 120.200 -0.820 0.000 2.465 82 E HA 0.054 4.404 4.350 -0.001 0.000 0.260 82 E C 0.045 176.362 176.600 -0.471 0.000 0.980 82 E CA 0.150 55.795 56.400 -1.258 0.000 0.927 82 E CB 0.364 29.683 29.700 -0.634 0.000 0.934 82 E HN 0.249 nan 8.360 nan 0.000 0.459 83 R N 3.119 123.451 120.500 -0.279 0.000 2.349 83 R HA 0.125 4.465 4.340 -0.001 0.000 0.299 83 R C 1.231 177.508 176.300 -0.038 0.000 1.027 83 R CA -0.657 55.400 56.100 -0.072 0.000 0.958 83 R CB 1.308 31.643 30.300 0.058 0.000 1.047 83 R HN 0.456 nan 8.270 nan 0.000 0.468 84 V N 2.493 122.348 119.914 -0.099 0.000 2.282 84 V HA -0.320 3.800 4.120 -0.001 0.000 0.249 84 V C 1.901 177.945 176.094 -0.083 0.000 1.057 84 V CA 2.415 64.601 62.300 -0.190 0.000 1.032 84 V CB -0.492 30.883 31.823 -0.746 0.000 0.645 84 V HN 0.900 nan 8.190 nan 0.000 0.447 85 D N 0.094 120.492 120.400 -0.004 0.000 2.218 85 D HA -0.185 4.455 4.640 -0.001 0.000 0.204 85 D C 1.799 178.210 176.300 0.186 0.000 0.976 85 D CA 1.366 55.487 54.000 0.202 0.000 0.853 85 D CB -0.455 40.521 40.800 0.293 0.000 0.939 85 D HN 0.465 nan 8.370 nan 0.000 0.481 86 L N -0.345 120.964 121.223 0.144 0.000 2.477 86 L HA 0.099 4.439 4.340 -0.001 0.000 0.220 86 L C 1.836 178.761 176.870 0.093 0.000 1.106 86 L CA 0.720 55.645 54.840 0.142 0.000 0.851 86 L CB -0.033 42.144 42.059 0.196 0.000 0.994 86 L HN 0.030 nan 8.230 nan 0.000 0.462 87 T N -1.664 112.916 114.554 0.043 0.000 3.039 87 T HA 0.081 4.430 4.350 -0.001 0.000 0.250 87 T C 0.128 174.645 174.700 -0.304 0.000 1.052 87 T CA 0.601 62.619 62.100 -0.137 0.000 1.125 87 T CB 0.066 68.797 68.868 -0.228 0.000 0.908 87 T HN -0.006 nan 8.240 nan 0.000 0.473 88 Y N -0.202 120.114 120.300 0.027 0.000 2.650 88 Y HA 0.664 5.213 4.550 -0.001 0.000 0.331 88 Y C 1.239 177.219 175.900 0.134 0.000 1.082 88 Y CA -1.153 56.989 58.100 0.069 0.000 1.171 88 Y CB 0.733 39.239 38.460 0.077 0.000 1.326 88 Y HN 0.031 nan 8.280 nan 0.000 0.513 89 G N 0.196 109.191 108.800 0.326 0.000 3.372 89 G HA2 0.185 4.145 3.960 -0.001 0.000 0.178 89 G HA3 0.185 4.145 3.960 -0.001 0.000 0.178 89 G C -2.082 173.001 174.900 0.305 0.000 1.817 89 G CA -0.604 44.640 45.100 0.239 0.000 0.996 89 G HN 0.470 nan 8.290 nan 0.000 0.559 90 P HA 0.089 nan 4.420 nan 0.000 0.231 90 P C 0.622 178.028 177.300 0.176 0.000 1.811 90 P CA -0.454 62.738 63.100 0.153 0.000 1.051 90 P CB -0.393 31.361 31.700 0.090 0.000 1.951 91 W N 1.607 122.991 121.300 0.140 0.000 2.467 91 W HA -0.058 4.601 4.660 -0.001 0.000 0.275 91 W C 0.568 177.216 176.519 0.214 0.000 1.239 91 W CA 0.123 57.553 57.345 0.142 0.000 1.266 91 W CB -1.501 27.981 29.460 0.037 0.000 1.112 91 W HN -0.129 nan 8.180 nan 0.000 0.576 92 V N 3.625 123.055 119.914 -0.806 0.000 2.244 92 V HA -0.209 3.911 4.120 -0.001 0.000 0.244 92 V C 0.155 176.187 176.094 -0.102 0.000 1.042 92 V CA 2.643 64.543 62.300 -0.667 0.000 1.006 92 V CB -2.046 29.285 31.823 -0.820 0.000 0.641 92 V HN -0.095 nan 8.190 nan 0.000 0.446 93 P HA -0.193 nan 4.420 nan 0.000 0.218 93 P C 1.394 178.749 177.300 0.091 0.000 1.149 93 P CA 1.796 64.899 63.100 0.004 0.000 0.817 93 P CB -0.082 31.614 31.700 -0.006 0.000 0.785 94 H N -0.479 118.615 119.070 0.040 0.000 2.357 94 H HA -0.055 4.500 4.556 -0.001 0.000 0.301 94 H C 1.717 177.078 175.328 0.054 0.000 1.082 94 H CA 2.059 58.144 56.048 0.061 0.000 1.342 94 H CB -0.612 29.205 29.762 0.092 0.000 1.389 94 H HN 0.032 nan 8.280 nan 0.000 0.511 95 C N -0.224 119.146 119.300 0.117 0.000 2.485 95 C HA 0.133 4.592 4.460 -0.001 0.000 0.278 95 C C 0.437 175.339 174.990 -0.148 0.000 1.356 95 C CA -0.370 58.621 59.018 -0.046 0.000 1.747 95 C CB -0.978 26.826 27.740 0.106 0.000 2.001 95 C HN 0.285 nan 8.230 nan 0.000 0.501 96 F N 2.445 122.360 119.950 -0.058 0.000 2.445 96 F HA 0.249 4.775 4.527 -0.001 0.000 0.359 96 F C 0.628 176.385 175.800 -0.071 0.000 1.101 96 F CA 0.346 58.323 58.000 -0.040 0.000 1.177 96 F CB 0.356 39.344 39.000 -0.020 0.000 1.110 96 F HN 0.117 nan 8.300 nan 0.000 0.522 97 E N 4.451 124.677 120.200 0.044 0.000 2.092 97 E HA 0.190 4.539 4.350 -0.001 0.000 0.271 97 E C 0.367 177.003 176.600 0.061 0.000 0.919 97 E CA -0.257 56.152 56.400 0.015 0.000 0.760 97 E CB 1.162 30.831 29.700 -0.053 0.000 1.106 97 E HN 0.782 nan 8.360 nan 0.000 0.408 98 N N 2.326 121.066 118.700 0.067 0.000 1.293 98 N HA -0.257 4.483 4.740 -0.001 0.000 0.140 98 N C -0.224 175.374 175.510 0.147 0.000 0.753 98 N CA 1.780 54.876 53.050 0.077 0.000 0.979 98 N CB -0.561 37.958 38.487 0.053 0.000 1.228 98 N HN 0.378 nan 8.380 nan 0.000 0.509 99 D N 0.208 120.704 120.400 0.160 0.000 2.340 99 D HA 0.136 4.776 4.640 -0.001 0.000 0.217 99 D C -0.304 176.228 176.300 0.386 0.000 1.081 99 D CA 0.541 54.689 54.000 0.247 0.000 0.842 99 D CB 0.203 41.099 40.800 0.160 0.000 0.934 99 D HN 0.419 nan 8.370 nan 0.000 0.511 100 T N -1.581 113.126 114.554 0.255 0.000 2.758 100 T HA 0.291 4.641 4.350 -0.001 0.000 0.285 100 T C -0.281 174.306 174.700 -0.189 0.000 0.981 100 T CA -0.960 61.193 62.100 0.088 0.000 0.965 100 T CB 1.221 70.103 68.868 0.023 0.000 0.927 100 T HN -0.026 nan 8.240 nan 0.000 0.448 101 Y N 3.780 123.712 120.300 -0.612 0.000 2.425 101 Y HA 0.485 5.035 4.550 -0.001 0.000 0.331 101 Y C -0.863 174.778 175.900 -0.430 0.000 1.157 101 Y CA -0.479 57.045 58.100 -0.960 0.000 1.372 101 Y CB 0.527 38.413 38.460 -0.958 0.000 1.253 101 Y HN 0.603 nan 8.280 nan 0.000 0.536 102 V N 7.808 127.082 119.914 -1.067 0.000 2.588 102 V HA 0.376 4.495 4.120 -0.001 0.000 0.304 102 V C -0.362 175.095 176.094 -1.061 0.000 1.042 102 V CA -1.242 60.577 62.300 -0.801 0.000 0.877 102 V CB 1.600 33.169 31.823 -0.424 0.000 0.996 102 V HN 0.762 nan 8.190 nan 0.000 0.425 103 R N 3.808 123.857 120.500 -0.752 0.000 2.316 103 R HA 0.251 4.590 4.340 -0.001 0.000 0.314 103 R C 0.317 176.484 176.300 -0.222 0.000 1.069 103 R CA -0.261 55.578 56.100 -0.435 0.000 0.959 103 R CB 0.477 30.694 30.300 -0.138 0.000 0.987 103 R HN 0.556 nan 8.270 nan 0.000 0.446 104 K N 2.401 122.728 120.400 -0.122 0.000 2.358 104 K HA 0.143 4.462 4.320 -0.001 0.000 0.200 104 K C -0.789 175.853 176.600 0.069 0.000 1.030 104 K CA 0.086 56.373 56.287 0.001 0.000 1.097 104 K CB 0.431 33.003 32.500 0.119 0.000 0.862 104 K HN 0.634 nan 8.250 nan 0.000 0.534 105 D N -0.822 119.609 120.400 0.051 0.000 2.803 105 D HA 0.209 4.848 4.640 -0.001 0.000 0.218 105 D C 0.639 176.991 176.300 0.086 0.000 1.245 105 D CA -0.452 53.617 54.000 0.116 0.000 0.821 105 D CB 1.317 42.259 40.800 0.235 0.000 1.626 105 D HN -0.238 nan 8.370 nan 0.000 0.487 106 L N 2.061 123.336 121.223 0.087 0.000 2.265 106 L HA -0.014 4.326 4.340 -0.001 0.000 0.215 106 L C 1.533 178.439 176.870 0.060 0.000 1.117 106 L CA 0.753 55.624 54.840 0.052 0.000 0.782 106 L CB -0.322 41.759 42.059 0.036 0.000 0.914 106 L HN 0.445 nan 8.230 nan 0.000 0.441 107 N N -0.322 118.453 118.700 0.124 0.000 2.336 107 N HA 0.108 4.847 4.740 -0.001 0.000 0.189 107 N C 0.241 175.839 175.510 0.147 0.000 1.113 107 N CA 0.083 53.217 53.050 0.141 0.000 0.858 107 N CB 0.251 38.836 38.487 0.162 0.000 0.970 107 N HN 0.151 nan 8.380 nan 0.000 0.471 108 L N 1.040 122.308 121.223 0.075 0.000 2.399 108 L HA 0.456 4.796 4.340 -0.001 0.000 0.265 108 L C -1.876 174.999 176.870 0.008 0.000 1.089 108 L CA -2.096 52.721 54.840 -0.039 0.000 0.802 108 L CB 0.832 42.835 42.059 -0.093 0.000 1.180 108 L HN -0.001 nan 8.230 nan 0.000 0.454 109 P HA 0.010 nan 4.420 nan 0.000 0.267 109 P C 0.655 177.989 177.300 0.057 0.000 1.200 109 P CA 0.032 63.105 63.100 -0.045 0.000 0.772 109 P CB 0.576 32.184 31.700 -0.154 0.000 0.855 110 L N 0.838 122.056 121.223 -0.007 0.000 2.083 110 L HA -0.093 4.246 4.340 -0.001 0.000 0.209 110 L C 1.361 178.305 176.870 0.123 0.000 1.083 110 L CA 1.597 56.455 54.840 0.030 0.000 0.752 110 L CB -0.537 41.495 42.059 -0.045 0.000 0.899 110 L HN 0.536 nan 8.230 nan 0.000 0.433 111 K N -0.978 119.451 120.400 0.048 0.000 2.548 111 K HA 0.566 4.885 4.320 -0.001 0.000 0.282 111 K C -1.444 175.033 176.600 -0.204 0.000 1.006 111 K CA -0.850 55.461 56.287 0.040 0.000 0.892 111 K CB 1.854 34.376 32.500 0.035 0.000 1.499 111 K HN -0.169 nan 8.250 nan 0.000 0.433 112 L N 1.422 122.492 121.223 -0.255 0.000 2.381 112 L HA 0.545 4.884 4.340 -0.001 0.000 0.274 112 L C -0.161 176.730 176.870 0.035 0.000 0.988 112 L CA -1.123 53.549 54.840 -0.280 0.000 0.824 112 L CB 2.024 43.660 42.059 -0.705 0.000 1.263 112 L HN 0.981 nan 8.230 nan 0.000 0.410 113 A N 2.355 125.272 122.820 0.162 0.000 2.425 113 A HA 0.114 4.434 4.320 -0.001 0.000 0.242 113 A C 0.052 177.827 177.584 0.319 0.000 1.077 113 A CA -0.105 52.067 52.037 0.225 0.000 0.781 113 A CB 0.061 19.188 19.000 0.210 0.000 1.020 113 A HN 0.822 nan 8.150 nan 0.000 0.494 114 H N 1.521 120.698 119.070 0.179 0.000 2.897 114 H HA 0.272 4.827 4.556 -0.001 0.000 0.347 114 H C 0.195 175.596 175.328 0.122 0.000 1.068 114 H CA 1.002 57.148 56.048 0.164 0.000 1.426 114 H CB 0.343 30.168 29.762 0.105 0.000 1.410 114 H HN 0.736 nan 8.280 nan 0.000 0.597 115 R N 2.468 122.625 120.500 -0.572 0.000 2.707 115 R HA 0.554 4.893 4.340 -0.001 0.000 0.272 115 R C 0.061 176.013 176.300 -0.579 0.000 1.011 115 R CA -0.378 55.454 56.100 -0.448 0.000 0.893 115 R CB 1.036 31.123 30.300 -0.354 0.000 1.233 115 R HN 0.441 nan 8.270 nan 0.000 0.464 116 A N 1.707 124.362 122.820 -0.275 0.000 1.917 116 A HA -0.124 4.195 4.320 -0.001 0.000 0.219 116 A C 1.912 179.398 177.584 -0.164 0.000 1.182 116 A CA 1.998 53.947 52.037 -0.147 0.000 0.633 116 A CB -1.149 17.818 19.000 -0.055 0.000 0.819 116 A HN 0.918 nan 8.150 nan 0.000 0.448 117 G N -1.702 106.977 108.800 -0.200 0.000 2.744 117 G HA2 0.392 4.352 3.960 -0.001 0.000 0.211 117 G HA3 0.392 4.352 3.960 -0.001 0.000 0.211 117 G C 1.155 175.936 174.900 -0.199 0.000 1.143 117 G CA 0.712 45.700 45.100 -0.187 0.000 0.788 117 G HN 1.595 nan 8.290 nan 0.000 0.534 118 G N 0.557 109.220 108.800 -0.228 0.000 2.575 118 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.267 118 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.267 118 G C 1.020 175.806 174.900 -0.190 0.000 1.264 118 G CA 0.449 45.441 45.100 -0.180 0.000 0.935 118 G HN 0.367 nan 8.290 nan 0.000 0.568 119 K N 0.412 120.632 120.400 -0.300 0.000 2.059 119 K HA -0.143 4.177 4.320 -0.001 0.000 0.212 119 K C 2.844 179.267 176.600 -0.296 0.000 1.050 119 K CA 1.922 57.894 56.287 -0.525 0.000 0.927 119 K CB -0.693 31.343 32.500 -0.773 0.000 0.714 119 K HN 0.740 nan 8.250 nan 0.000 0.447 120 G N 0.937 109.594 108.800 -0.239 0.000 2.442 120 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.219 120 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.219 120 G C 1.574 176.381 174.900 -0.154 0.000 1.141 120 G CA 1.090 46.084 45.100 -0.177 0.000 0.763 120 G HN 0.440 nan 8.290 nan 0.000 0.554 121 G N -0.108 108.572 108.800 -0.199 0.000 2.440 121 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.218 121 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.218 121 G C 1.598 176.376 174.900 -0.203 0.000 1.154 121 G CA 0.931 45.883 45.100 -0.246 0.000 0.767 121 G HN 0.430 nan 8.290 nan 0.000 0.552 122 Y N 0.470 120.744 120.300 -0.044 0.000 2.352 122 Y HA -0.005 4.544 4.550 -0.001 0.000 0.292 122 Y C 2.968 178.928 175.900 0.100 0.000 1.136 122 Y CA 0.361 58.508 58.100 0.079 0.000 1.227 122 Y CB -0.384 38.137 38.460 0.103 0.000 0.991 122 Y HN 0.047 nan 8.280 nan 0.000 0.545 123 V N 0.068 120.021 119.914 0.066 0.000 2.343 123 V HA -0.287 3.832 4.120 -0.001 0.000 0.247 123 V C 1.927 178.078 176.094 0.096 0.000 1.051 123 V CA 1.978 64.300 62.300 0.037 0.000 1.036 123 V CB -0.438 31.340 31.823 -0.075 0.000 0.654 123 V HN 0.344 nan 8.190 nan 0.000 0.451 124 K N -0.399 120.020 120.400 0.033 0.000 2.365 124 K HA 0.002 4.322 4.320 -0.001 0.000 0.197 124 K C 0.313 176.947 176.600 0.056 0.000 1.042 124 K CA 0.797 57.092 56.287 0.013 0.000 0.987 124 K CB 0.149 32.605 32.500 -0.073 0.000 0.779 124 K HN 0.378 nan 8.250 nan 0.000 0.484 125 D N 0.830 121.294 120.400 0.106 0.000 2.429 125 D HA 0.013 4.652 4.640 -0.001 0.000 0.255 125 D C -1.173 175.277 176.300 0.251 0.000 1.257 125 D CA -0.217 53.869 54.000 0.144 0.000 0.890 125 D CB 0.818 41.656 40.800 0.063 0.000 1.267 125 D HN -0.177 nan 8.370 nan 0.000 0.521 126 T N 2.091 116.804 114.554 0.264 0.000 2.932 126 T HA 0.299 4.648 4.350 -0.001 0.000 0.312 126 T C -2.253 172.577 174.700 0.216 0.000 1.071 126 T CA -0.945 61.339 62.100 0.307 0.000 1.128 126 T CB 0.646 69.632 68.868 0.197 0.000 0.984 126 T HN 0.163 nan 8.240 nan 0.000 0.549 127 P HA 0.302 nan 4.420 nan 0.000 0.276 127 P C -0.297 177.001 177.300 -0.003 0.000 1.261 127 P CA -0.580 62.583 63.100 0.106 0.000 0.800 127 P CB 0.398 32.126 31.700 0.047 0.000 1.066 128 L N 0.004 121.242 121.223 0.025 0.000 2.453 128 L HA 0.240 4.580 4.340 -0.001 0.000 0.261 128 L C 1.394 178.309 176.870 0.075 0.000 1.179 128 L CA -0.307 54.530 54.840 -0.005 0.000 0.813 128 L CB 0.001 42.004 42.059 -0.095 0.000 1.110 128 L HN 0.472 nan 8.230 nan 0.000 0.466 129 T N -1.517 113.062 114.554 0.042 0.000 2.726 129 T HA 0.162 4.511 4.350 -0.001 0.000 0.294 129 T C 1.322 176.148 174.700 0.210 0.000 1.013 129 T CA -0.690 61.466 62.100 0.093 0.000 0.996 129 T CB 0.813 69.727 68.868 0.077 0.000 1.016 129 T HN 0.443 nan 8.240 nan 0.000 0.529 130 R N -0.201 120.390 120.500 0.152 0.000 2.091 130 R HA -0.047 4.293 4.340 -0.001 0.000 0.238 130 R C 2.227 178.655 176.300 0.213 0.000 1.136 130 R CA 0.884 57.075 56.100 0.150 0.000 0.959 130 R CB -1.585 28.740 30.300 0.043 0.000 0.856 130 R HN 0.631 nan 8.270 nan 0.000 0.437 131 L N 0.766 122.076 121.223 0.145 0.000 2.042 131 L HA -0.051 4.288 4.340 -0.001 0.000 0.210 131 L C 2.128 179.110 176.870 0.186 0.000 1.076 131 L CA 2.235 57.178 54.840 0.171 0.000 0.749 131 L CB -1.210 40.907 42.059 0.096 0.000 0.893 131 L HN 0.233 nan 8.230 nan 0.000 0.432 132 G N -1.088 107.767 108.800 0.092 0.000 2.476 132 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.218 132 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.218 132 G C 1.286 176.220 174.900 0.057 0.000 1.164 132 G CA 1.014 46.111 45.100 -0.005 0.000 0.768 132 G HN 0.555 nan 8.290 nan 0.000 0.560 133 W N -0.195 121.132 121.300 0.043 0.000 2.335 133 W HA -0.002 4.658 4.660 -0.001 0.000 0.311 133 W C 2.254 178.837 176.519 0.106 0.000 1.213 133 W CA 0.849 58.234 57.345 0.067 0.000 1.274 133 W CB -0.736 28.764 29.460 0.067 0.000 1.148 133 W HN 0.162 nan 8.180 nan 0.000 0.498 134 F N 1.201 121.289 119.950 0.230 0.000 2.134 134 F HA -0.276 4.251 4.527 -0.001 0.000 0.299 134 F C 2.310 178.157 175.800 0.078 0.000 1.097 134 F CA 2.167 60.243 58.000 0.126 0.000 1.264 134 F CB -0.791 38.261 39.000 0.087 0.000 1.001 134 F HN -0.056 nan 8.300 nan 0.000 0.479 135 Q N -0.158 119.676 119.800 0.057 0.000 2.084 135 Q HA -0.180 4.159 4.340 -0.001 0.000 0.202 135 Q C 2.476 178.430 176.000 -0.077 0.000 0.978 135 Q CA 1.643 57.417 55.803 -0.048 0.000 0.844 135 Q CB -0.560 28.194 28.738 0.027 0.000 0.898 135 Q HN 0.511 nan 8.270 nan 0.000 0.426 136 A N 0.981 123.780 122.820 -0.034 0.000 1.902 136 A HA -0.249 4.071 4.320 -0.001 0.000 0.217 136 A C 1.984 179.567 177.584 -0.003 0.000 1.181 136 A CA 1.475 53.505 52.037 -0.011 0.000 0.623 136 A CB -0.457 18.506 19.000 -0.060 0.000 0.818 136 A HN 0.341 nan 8.150 nan 0.000 0.443 137 Q N -0.429 119.348 119.800 -0.038 0.000 2.124 137 Q HA -0.088 4.251 4.340 -0.001 0.000 0.202 137 Q C 2.030 177.910 176.000 -0.200 0.000 0.977 137 Q CA 1.396 57.145 55.803 -0.089 0.000 0.850 137 Q CB -0.344 28.375 28.738 -0.031 0.000 0.901 137 Q HN 0.673 nan 8.270 nan 0.000 0.429 138 L N -0.240 120.798 121.223 -0.308 0.000 2.083 138 L HA -0.186 4.153 4.340 -0.001 0.000 0.209 138 L C 2.273 179.039 176.870 -0.173 0.000 1.083 138 L CA 0.724 55.382 54.840 -0.304 0.000 0.752 138 L CB -0.364 41.469 42.059 -0.376 0.000 0.899 138 L HN 0.111 nan 8.230 nan 0.000 0.433 139 V N -0.064 119.787 119.914 -0.105 0.000 2.358 139 V HA -0.188 3.932 4.120 -0.001 0.000 0.246 139 V C 2.618 178.678 176.094 -0.056 0.000 1.047 139 V CA 1.941 64.220 62.300 -0.035 0.000 1.035 139 V CB -1.258 30.595 31.823 0.050 0.000 0.658 139 V HN 0.561 nan 8.190 nan 0.000 0.452 140 G N -0.602 108.110 108.800 -0.146 0.000 2.446 140 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.217 140 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.217 140 G C 1.543 176.225 174.900 -0.364 0.000 1.168 140 G CA 1.020 45.791 45.100 -0.548 0.000 0.771 140 G HN 0.572 nan 8.290 nan 0.000 0.551 141 E N 0.329 120.384 120.200 -0.241 0.000 2.077 141 E HA -0.054 4.295 4.350 -0.001 0.000 0.193 141 E C 2.677 179.183 176.600 -0.157 0.000 0.989 141 E CA 1.048 57.339 56.400 -0.181 0.000 0.800 141 E CB -0.565 29.046 29.700 -0.149 0.000 0.746 141 E HN 0.316 nan 8.360 nan 0.000 0.452 142 G N 1.124 109.836 108.800 -0.147 0.000 2.440 142 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.218 142 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.218 142 G C 1.495 176.308 174.900 -0.146 0.000 1.154 142 G CA 1.165 46.191 45.100 -0.124 0.000 0.767 142 G HN 0.280 nan 8.290 nan 0.000 0.552 143 M N 0.374 119.858 119.600 -0.193 0.000 2.086 143 M HA 0.044 4.524 4.480 -0.001 0.000 0.261 143 M C 2.461 178.647 176.300 -0.190 0.000 1.067 143 M CA 1.913 57.072 55.300 -0.235 0.000 1.116 143 M CB -0.349 32.084 32.600 -0.277 0.000 1.348 143 M HN 0.249 nan 8.290 nan 0.000 0.407 144 R N -0.365 120.019 120.500 -0.193 0.000 2.083 144 R HA -0.183 4.156 4.340 -0.001 0.000 0.237 144 R C 2.028 178.269 176.300 -0.098 0.000 1.137 144 R CA 2.388 58.401 56.100 -0.145 0.000 0.951 144 R CB -0.364 29.843 30.300 -0.154 0.000 0.851 144 R HN 0.452 nan 8.270 nan 0.000 0.434 145 M N -0.138 119.405 119.600 -0.093 0.000 2.213 145 M HA -0.091 4.389 4.480 -0.001 0.000 0.263 145 M C 2.144 178.417 176.300 -0.045 0.000 1.062 145 M CA 1.688 56.951 55.300 -0.061 0.000 1.105 145 M CB -0.027 32.539 32.600 -0.057 0.000 1.385 145 M HN 0.332 nan 8.290 nan 0.000 0.417 146 A N -0.205 122.579 122.820 -0.060 0.000 2.238 146 A HA 0.342 4.662 4.320 -0.001 0.000 0.208 146 A C 1.638 179.215 177.584 -0.012 0.000 1.177 146 A CA 0.752 52.769 52.037 -0.033 0.000 0.804 146 A CB -0.859 18.105 19.000 -0.060 0.000 0.823 146 A HN 0.647 nan 8.150 nan 0.000 0.482 147 G N -1.241 107.542 108.800 -0.028 0.000 2.176 147 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.252 147 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.252 147 G C 0.039 174.945 174.900 0.009 0.000 1.024 147 G CA 0.240 45.338 45.100 -0.003 0.000 0.755 147 G HN 0.809 nan 8.290 nan 0.000 0.507 148 V N 1.508 121.396 119.914 -0.044 0.000 2.407 148 V HA 0.664 4.783 4.120 -0.001 0.000 0.278 148 V C 0.923 176.994 176.094 -0.038 0.000 1.037 148 V CA 0.028 62.300 62.300 -0.047 0.000 0.900 148 V CB 1.559 33.240 31.823 -0.237 0.000 0.983 148 V HN 0.812 nan 8.190 nan 0.000 0.459 149 S N 6.046 121.765 115.700 0.032 0.000 2.672 149 S HA 0.763 5.233 4.470 -0.001 0.000 0.276 149 S C -0.611 174.030 174.600 0.069 0.000 1.207 149 S CA -0.784 57.430 58.200 0.023 0.000 1.002 149 S CB 1.712 64.932 63.200 0.033 0.000 0.998 149 S HN 0.425 nan 8.310 nan 0.000 0.542 150 I N 0.757 121.354 120.570 0.045 0.000 2.647 150 I HA 0.464 4.633 4.170 -0.001 0.000 0.295 150 I C 0.480 176.588 176.117 -0.015 0.000 1.078 150 I CA -0.505 60.847 61.300 0.086 0.000 1.048 150 I CB 2.061 40.168 38.000 0.179 0.000 1.239 150 I HN 0.958 nan 8.210 nan 0.000 0.421 151 K N 3.120 123.461 120.400 -0.099 0.000 2.462 151 K HA 0.210 4.529 4.320 -0.001 0.000 0.201 151 K C -0.161 176.141 176.600 -0.497 0.000 1.268 151 K CA 0.278 56.353 56.287 -0.353 0.000 0.933 151 K CB 0.726 32.895 32.500 -0.552 0.000 1.162 151 K HN 0.551 nan 8.250 nan 0.000 0.527 152 H N 0.838 119.915 119.070 0.013 0.000 2.708 152 H HA 0.326 4.882 4.556 -0.001 0.000 0.320 152 H C -1.338 173.903 175.328 -0.145 0.000 0.991 152 H CA -0.622 55.389 56.048 -0.062 0.000 1.243 152 H CB 1.643 31.476 29.762 0.118 0.000 1.446 152 H HN -0.169 nan 8.280 nan 0.000 0.502 153 V N 5.208 124.959 119.914 -0.272 0.000 2.407 153 V HA 0.253 4.373 4.120 -0.001 0.000 0.291 153 V C -0.901 174.932 176.094 -0.435 0.000 1.018 153 V CA -0.742 61.427 62.300 -0.218 0.000 0.842 153 V CB 0.885 32.642 31.823 -0.111 0.000 0.996 153 V HN 0.563 nan 8.190 nan 0.000 0.426 154 Y N 2.664 122.940 120.300 -0.040 0.000 2.364 154 Y HA 0.806 5.356 4.550 -0.001 0.000 0.340 154 Y C 0.339 176.266 175.900 0.044 0.000 0.975 154 Y CA -0.608 57.501 58.100 0.015 0.000 1.089 154 Y CB 2.199 40.796 38.460 0.229 0.000 1.192 154 Y HN 0.712 nan 8.280 nan 0.000 0.454 155 A N 1.619 124.513 122.820 0.124 0.000 2.401 155 A HA 0.642 4.962 4.320 -0.001 0.000 0.310 155 A C -0.261 177.376 177.584 0.089 0.000 1.075 155 A CA -0.846 51.236 52.037 0.075 0.000 0.746 155 A CB 1.323 20.320 19.000 -0.005 0.000 1.277 155 A HN 0.659 nan 8.150 nan 0.000 0.425 156 S N 2.024 117.776 115.700 0.086 0.000 2.568 156 S HA 0.225 4.695 4.470 -0.001 0.000 0.282 156 S C -1.113 173.505 174.600 0.030 0.000 1.338 156 S CA -0.402 57.879 58.200 0.134 0.000 1.045 156 S CB 0.458 63.785 63.200 0.212 0.000 0.873 156 S HN 0.514 nan 8.310 nan 0.000 0.516 157 P HA 0.092 nan 4.420 nan 0.000 0.234 157 P C 0.222 177.373 177.300 -0.248 0.000 1.167 157 P CA 0.373 63.225 63.100 -0.414 0.000 0.763 157 P CB -0.421 30.619 31.700 -1.100 0.000 0.835 158 A N 0.578 123.465 122.820 0.112 0.000 2.546 158 A HA 0.007 4.327 4.320 -0.001 0.000 0.243 158 A C 1.376 179.059 177.584 0.165 0.000 1.063 158 A CA -0.300 51.951 52.037 0.356 0.000 0.757 158 A CB -0.333 18.982 19.000 0.525 0.000 0.991 158 A HN 0.103 nan 8.150 nan 0.000 0.503 159 L N 3.360 124.691 121.223 0.179 0.000 2.043 159 L HA -0.240 4.100 4.340 -0.001 0.000 0.212 159 L C 2.731 179.627 176.870 0.044 0.000 1.075 159 L CA 2.717 57.627 54.840 0.117 0.000 0.752 159 L CB -0.567 41.591 42.059 0.164 0.000 0.891 159 L HN 0.896 nan 8.230 nan 0.000 0.432 160 R N -1.557 118.951 120.500 0.012 0.000 2.159 160 R HA -0.160 4.180 4.340 -0.001 0.000 0.237 160 R C 2.081 178.318 176.300 -0.104 0.000 1.131 160 R CA 1.741 57.784 56.100 -0.096 0.000 0.982 160 R CB -1.674 28.484 30.300 -0.236 0.000 0.868 160 R HN 0.447 nan 8.270 nan 0.000 0.453 161 C N 0.537 119.794 119.300 -0.071 0.000 2.505 161 C HA 0.106 4.566 4.460 -0.001 0.000 0.279 161 C C 2.808 177.746 174.990 -0.086 0.000 1.316 161 C CA -0.003 58.970 59.018 -0.076 0.000 1.720 161 C CB -0.309 27.370 27.740 -0.101 0.000 2.050 161 C HN 0.336 nan 8.230 nan 0.000 0.493 162 V N 1.462 121.340 119.914 -0.059 0.000 2.343 162 V HA -0.233 3.887 4.120 -0.001 0.000 0.247 162 V C 2.374 178.393 176.094 -0.124 0.000 1.051 162 V CA 2.024 64.290 62.300 -0.057 0.000 1.036 162 V CB -0.827 30.991 31.823 -0.008 0.000 0.654 162 V HN 0.603 nan 8.190 nan 0.000 0.451 163 E N -0.065 120.019 120.200 -0.193 0.000 2.106 163 E HA -0.173 4.176 4.350 -0.001 0.000 0.192 163 E C 2.298 178.428 176.600 -0.784 0.000 0.984 163 E CA 1.694 57.783 56.400 -0.517 0.000 0.806 163 E CB -0.312 29.098 29.700 -0.485 0.000 0.750 163 E HN 0.591 nan 8.360 nan 0.000 0.458 164 T N 1.154 115.433 114.554 -0.459 0.000 2.684 164 T HA -0.200 4.149 4.350 -0.001 0.000 0.267 164 T C 2.054 176.634 174.700 -0.200 0.000 1.036 164 T CA 1.356 63.260 62.100 -0.327 0.000 1.148 164 T CB -0.296 68.471 68.868 -0.168 0.000 0.863 164 T HN 0.270 nan 8.240 nan 0.000 0.436 165 A N 1.169 123.901 122.820 -0.146 0.000 1.917 165 A HA -0.225 4.095 4.320 -0.001 0.000 0.219 165 A C 2.279 179.877 177.584 0.022 0.000 1.182 165 A CA 2.166 54.178 52.037 -0.041 0.000 0.633 165 A CB -0.801 18.169 19.000 -0.051 0.000 0.819 165 A HN 0.447 nan 8.150 nan 0.000 0.448 166 Q N -0.322 119.431 119.800 -0.078 0.000 2.079 166 Q HA -0.011 4.329 4.340 -0.001 0.000 0.200 166 Q C 2.000 178.046 176.000 0.076 0.000 0.974 166 Q CA 2.131 57.947 55.803 0.021 0.000 0.840 166 Q CB -1.022 27.780 28.738 0.107 0.000 0.898 166 Q HN 0.500 nan 8.270 nan 0.000 0.430 167 G N -0.343 108.391 108.800 -0.111 0.000 2.442 167 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.219 167 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.219 167 G C 1.313 176.258 174.900 0.076 0.000 1.141 167 G CA 0.775 45.939 45.100 0.106 0.000 0.763 167 G HN 0.473 nan 8.290 nan 0.000 0.554 168 F N 1.204 121.094 119.950 -0.099 0.000 2.102 168 F HA 0.031 4.558 4.527 -0.001 0.000 0.298 168 F C 2.408 178.159 175.800 -0.082 0.000 1.105 168 F CA 1.242 59.178 58.000 -0.107 0.000 1.239 168 F CB -0.247 38.673 39.000 -0.133 0.000 0.991 168 F HN 0.045 nan 8.300 nan 0.000 0.474 169 L N 0.066 121.228 121.223 -0.101 0.000 2.083 169 L HA -0.213 4.126 4.340 -0.001 0.000 0.209 169 L C 2.120 178.892 176.870 -0.163 0.000 1.083 169 L CA 1.308 56.040 54.840 -0.180 0.000 0.752 169 L CB -0.871 41.186 42.059 -0.002 0.000 0.899 169 L HN 0.123 nan 8.230 nan 0.000 0.433 170 D N 0.151 120.517 120.400 -0.057 0.000 2.117 170 D HA -0.144 4.495 4.640 -0.001 0.000 0.197 170 D C 2.121 178.365 176.300 -0.093 0.000 0.987 170 D CA 1.590 55.577 54.000 -0.022 0.000 0.829 170 D CB -0.317 40.538 40.800 0.092 0.000 0.961 170 D HN 0.342 nan 8.370 nan 0.000 0.460 171 G N 0.516 109.222 108.800 -0.156 0.000 2.403 171 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.216 171 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.216 171 G C 1.535 176.277 174.900 -0.264 0.000 1.154 171 G CA 0.183 45.168 45.100 -0.191 0.000 0.784 171 G HN 0.233 nan 8.290 nan 0.000 0.538 172 L N 0.260 121.235 121.223 -0.414 0.000 2.291 172 L HA 0.210 4.550 4.340 -0.001 0.000 0.214 172 L C 1.473 178.199 176.870 -0.240 0.000 1.120 172 L CA 0.711 55.304 54.840 -0.412 0.000 0.799 172 L CB -0.298 41.381 42.059 -0.633 0.000 0.925 172 L HN 0.301 nan 8.230 nan 0.000 0.446 173 R N -0.777 119.611 120.500 -0.186 0.000 3.416 173 R HA -0.190 4.149 4.340 -0.001 0.000 0.263 173 R C 0.534 176.770 176.300 -0.107 0.000 1.053 173 R CA 0.312 56.343 56.100 -0.116 0.000 0.705 173 R CB -2.633 27.614 30.300 -0.088 0.000 1.124 173 R HN 0.489 nan 8.270 nan 0.000 0.444 174 A N 0.884 123.627 122.820 -0.129 0.000 2.466 174 A HA 0.036 4.355 4.320 -0.001 0.000 0.238 174 A C 0.635 178.181 177.584 -0.063 0.000 1.074 174 A CA -0.078 51.900 52.037 -0.098 0.000 0.774 174 A CB 0.299 19.239 19.000 -0.101 0.000 1.015 174 A HN 0.343 nan 8.150 nan 0.000 0.498 175 D N 2.013 122.383 120.400 -0.051 0.000 2.488 175 D HA 0.021 4.660 4.640 -0.001 0.000 0.238 175 D C -1.212 175.068 176.300 -0.032 0.000 1.138 175 D CA -0.825 53.153 54.000 -0.037 0.000 0.873 175 D CB 0.878 41.658 40.800 -0.033 0.000 1.183 175 D HN 0.271 nan 8.370 nan 0.000 0.458 176 P HA -0.125 nan 4.420 nan 0.000 0.228 176 P C 1.136 178.427 177.300 -0.016 0.000 1.151 176 P CA 0.631 63.722 63.100 -0.015 0.000 0.770 176 P CB 0.042 31.737 31.700 -0.008 0.000 0.786 177 S N -1.243 114.446 115.700 -0.019 0.000 2.515 177 S HA -0.003 4.467 4.470 -0.001 0.000 0.231 177 S C 0.935 175.516 174.600 -0.033 0.000 0.987 177 S CA -0.012 58.176 58.200 -0.019 0.000 0.936 177 S CB -1.134 62.057 63.200 -0.015 0.000 0.766 177 S HN -0.074 nan 8.310 nan 0.000 0.528 178 V N 3.747 123.635 119.914 -0.043 0.000 2.387 178 V HA 0.266 4.385 4.120 -0.001 0.000 0.260 178 V C 0.232 176.291 176.094 -0.059 0.000 1.054 178 V CA -0.202 62.060 62.300 -0.063 0.000 0.967 178 V CB 0.145 31.929 31.823 -0.065 0.000 1.036 178 V HN 0.318 nan 8.190 nan 0.000 0.481 179 K N 4.644 124.997 120.400 -0.078 0.000 2.095 179 K HA 0.579 4.899 4.320 -0.001 0.000 0.252 179 K C -0.366 176.155 176.600 -0.132 0.000 0.977 179 K CA -0.719 55.520 56.287 -0.081 0.000 0.900 179 K CB 2.351 34.808 32.500 -0.072 0.000 1.060 179 K HN 0.440 nan 8.250 nan 0.000 0.449 180 I N 2.433 122.937 120.570 -0.110 0.000 2.337 180 I HA 0.091 4.261 4.170 -0.001 0.000 0.291 180 I C 0.344 176.326 176.117 -0.225 0.000 1.046 180 I CA -0.136 61.076 61.300 -0.147 0.000 1.324 180 I CB 0.352 38.307 38.000 -0.074 0.000 1.409 180 I HN 0.136 nan 8.210 nan 0.000 0.494 181 K N 5.970 126.121 120.400 -0.415 0.000 2.263 181 K HA 0.353 4.672 4.320 -0.001 0.000 0.282 181 K C -0.749 175.611 176.600 -0.400 0.000 1.089 181 K CA -0.524 55.337 56.287 -0.709 0.000 0.907 181 K CB 1.249 32.903 32.500 -1.411 0.000 1.148 181 K HN 0.345 nan 8.250 nan 0.000 0.470 182 V N 3.362 123.187 119.914 -0.147 0.000 2.439 182 V HA 0.024 4.144 4.120 -0.001 0.000 0.271 182 V C 0.113 176.312 176.094 0.174 0.000 1.040 182 V CA 0.032 62.340 62.300 0.014 0.000 1.002 182 V CB 0.614 32.439 31.823 0.003 0.000 1.000 182 V HN 0.654 nan 8.190 nan 0.000 0.477 183 E N 8.081 128.386 120.200 0.176 0.000 2.267 183 E HA 0.428 4.777 4.350 -0.001 0.000 0.248 183 E C -2.204 174.488 176.600 0.153 0.000 0.899 183 E CA -2.354 54.212 56.400 0.277 0.000 0.764 183 E CB 1.993 31.931 29.700 0.397 0.000 1.227 183 E HN 0.266 nan 8.360 nan 0.000 0.421 184 P HA -0.057 nan 4.420 nan 0.000 0.221 184 P C 1.163 178.551 177.300 0.146 0.000 1.145 184 P CA 1.250 64.379 63.100 0.047 0.000 0.795 184 P CB 0.342 32.046 31.700 0.008 0.000 0.775 185 G N -0.150 108.732 108.800 0.137 0.000 2.485 185 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.221 185 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.221 185 G C 1.289 176.237 174.900 0.081 0.000 1.115 185 G CA 0.495 45.654 45.100 0.097 0.000 0.751 185 G HN 0.285 nan 8.290 nan 0.000 0.567 186 L N -0.723 120.581 121.223 0.136 0.000 2.558 186 L HA 0.310 4.649 4.340 -0.001 0.000 0.225 186 L C 1.037 178.099 176.870 0.319 0.000 1.128 186 L CA -0.743 54.188 54.840 0.151 0.000 0.868 186 L CB -0.162 41.990 42.059 0.156 0.000 1.006 186 L HN 0.126 nan 8.230 nan 0.000 0.454 187 F N 2.675 122.741 119.950 0.194 0.000 2.545 187 F HA 0.012 4.539 4.527 -0.001 0.000 0.348 187 F C 1.334 177.238 175.800 0.174 0.000 1.163 187 F CA -1.093 57.055 58.000 0.247 0.000 1.331 187 F CB 0.420 39.536 39.000 0.192 0.000 1.138 187 F HN 0.147 nan 8.300 nan 0.000 0.602 188 E N 4.147 123.638 120.200 -1.182 0.000 2.435 188 E HA -0.018 4.331 4.350 -0.001 0.000 0.256 188 E C -0.580 175.637 176.600 -0.639 0.000 1.245 188 E CA -0.686 55.131 56.400 -0.971 0.000 0.989 188 E CB 0.169 29.041 29.700 -1.380 0.000 0.983 188 E HN 0.471 nan 8.360 nan 0.000 0.480 189 F N 1.188 120.466 119.950 -1.120 0.000 2.578 189 F HA 0.110 4.637 4.527 -0.001 0.000 0.381 189 F C -0.072 175.420 175.800 -0.513 0.000 1.069 189 F CA -0.652 56.612 58.000 -1.227 0.000 1.231 189 F CB 0.353 38.436 39.000 -1.529 0.000 1.086 189 F HN 0.297 nan 8.300 nan 0.000 0.564 190 K N 5.324 125.534 120.400 -0.317 0.000 2.184 190 K HA 0.085 4.404 4.320 -0.001 0.000 0.259 190 K C -0.277 175.903 176.600 -0.701 0.000 1.119 190 K CA -0.503 55.597 56.287 -0.313 0.000 0.991 190 K CB -0.104 32.404 32.500 0.014 0.000 1.522 190 K HN 0.446 nan 8.250 nan 0.000 0.405 191 N N 2.421 120.499 118.700 -1.036 0.000 2.430 191 N HA -0.053 4.686 4.740 -0.001 0.000 0.265 191 N C 0.687 175.946 175.510 -0.418 0.000 1.100 191 N CA -0.347 52.009 53.050 -1.158 0.000 0.961 191 N CB 0.492 38.422 38.487 -0.928 0.000 1.075 191 N HN 0.644 nan 8.380 nan 0.000 0.478 192 W N 5.143 126.203 121.300 -0.400 0.000 2.331 192 W HA -0.215 4.445 4.660 -0.001 0.000 0.291 192 W C 0.391 176.695 176.519 -0.358 0.000 1.214 192 W CA 1.273 58.417 57.345 -0.334 0.000 1.228 192 W CB -0.022 29.229 29.460 -0.348 0.000 1.135 192 W HN 0.710 nan 8.180 nan 0.000 0.537 193 H N -0.898 118.124 119.070 -0.080 0.000 2.548 193 H HA 0.031 4.587 4.556 -0.001 0.000 0.268 193 H C 0.514 175.728 175.328 -0.190 0.000 0.975 193 H CA 0.850 56.822 56.048 -0.126 0.000 1.195 193 H CB 0.249 30.031 29.762 0.033 0.000 1.397 193 H HN -0.006 nan 8.280 nan 0.000 0.572 194 M N 1.770 121.275 119.600 -0.158 0.000 2.720 194 M HA 0.253 4.733 4.480 -0.001 0.000 0.250 194 M C -2.665 173.509 176.300 -0.210 0.000 1.280 194 M CA -2.720 52.485 55.300 -0.158 0.000 0.579 194 M CB 0.947 33.465 32.600 -0.137 0.000 1.469 194 M HN -0.160 nan 8.290 nan 0.000 0.416 195 P HA 0.283 nan 4.420 nan 0.000 0.271 195 P C -0.894 176.314 177.300 -0.153 0.000 1.216 195 P CA 0.058 63.023 63.100 -0.226 0.000 0.771 195 P CB 1.139 32.670 31.700 -0.282 0.000 0.864 196 K N 1.009 121.336 120.400 -0.122 0.000 2.426 196 K HA 0.542 4.861 4.320 -0.001 0.000 0.251 196 K C 0.245 176.794 176.600 -0.086 0.000 0.941 196 K CA -0.884 55.354 56.287 -0.082 0.000 0.808 196 K CB 2.276 34.750 32.500 -0.043 0.000 1.265 196 K HN 0.517 nan 8.250 nan 0.000 0.432 197 G N 1.999 110.748 108.800 -0.085 0.000 2.398 197 G HA2 0.300 4.260 3.960 -0.001 0.000 0.246 197 G HA3 0.300 4.260 3.960 -0.001 0.000 0.246 197 G C -0.284 174.529 174.900 -0.145 0.000 1.289 197 G CA -0.224 44.809 45.100 -0.111 0.000 0.869 197 G HN 0.434 nan 8.290 nan 0.000 0.543 198 I N 1.898 122.332 120.570 -0.226 0.000 2.406 198 I HA 0.321 4.490 4.170 -0.001 0.000 0.290 198 I C -0.942 174.867 176.117 -0.514 0.000 0.999 198 I CA -0.577 60.465 61.300 -0.430 0.000 1.124 198 I CB 2.193 39.884 38.000 -0.514 0.000 1.289 198 I HN 0.339 nan 8.210 nan 0.000 0.441 199 D N 6.910 126.936 120.400 -0.624 0.000 2.616 199 D HA 0.324 4.963 4.640 -0.001 0.000 0.238 199 D C -1.595 174.441 176.300 -0.440 0.000 1.354 199 D CA -0.243 53.486 54.000 -0.452 0.000 0.970 199 D CB 1.342 41.984 40.800 -0.263 0.000 1.369 199 D HN 0.037 nan 8.370 nan 0.000 0.585 200 F N 1.883 121.759 119.950 -0.123 0.000 2.480 200 F HA 0.505 5.032 4.527 -0.001 0.000 0.329 200 F C 1.010 176.755 175.800 -0.091 0.000 1.091 200 F CA -0.777 57.160 58.000 -0.105 0.000 0.972 200 F CB 1.487 40.418 39.000 -0.114 0.000 1.150 200 F HN 0.127 nan 8.300 nan 0.000 0.467 201 M N 1.961 121.641 119.600 0.135 0.000 2.233 201 M HA 0.232 4.712 4.480 -0.001 0.000 0.350 201 M C 0.453 176.794 176.300 0.068 0.000 1.176 201 M CA -0.328 55.003 55.300 0.051 0.000 1.150 201 M CB 0.961 33.579 32.600 0.031 0.000 1.530 201 M HN 0.787 nan 8.290 nan 0.000 0.459 202 T N -0.137 114.447 114.554 0.050 0.000 2.868 202 T HA 0.235 4.584 4.350 -0.001 0.000 0.292 202 T C -2.113 172.615 174.700 0.046 0.000 1.028 202 T CA -1.579 60.550 62.100 0.048 0.000 1.059 202 T CB 0.534 69.428 68.868 0.043 0.000 0.991 202 T HN 0.400 nan 8.240 nan 0.000 0.531 203 P HA -0.059 nan 4.420 nan 0.000 0.216 203 P C 1.547 178.875 177.300 0.047 0.000 1.150 203 P CA 0.449 63.575 63.100 0.043 0.000 0.843 203 P CB -0.066 31.662 31.700 0.046 0.000 0.787 204 I N -0.186 120.412 120.570 0.047 0.000 2.252 204 I HA -0.215 3.954 4.170 -0.001 0.000 0.245 204 I C 2.016 178.170 176.117 0.062 0.000 1.102 204 I CA 1.723 63.053 61.300 0.050 0.000 1.385 204 I CB -0.447 37.580 38.000 0.045 0.000 1.064 204 I HN -0.115 nan 8.210 nan 0.000 0.414 205 E N 0.127 120.367 120.200 0.067 0.000 2.077 205 E HA -0.226 4.124 4.350 -0.001 0.000 0.193 205 E C 2.253 178.905 176.600 0.086 0.000 0.989 205 E CA 1.558 58.007 56.400 0.082 0.000 0.800 205 E CB -0.231 29.509 29.700 0.068 0.000 0.746 205 E HN 0.508 nan 8.360 nan 0.000 0.452 206 L N 0.144 121.413 121.223 0.076 0.000 2.056 206 L HA -0.204 4.135 4.340 -0.001 0.000 0.207 206 L C 2.583 179.504 176.870 0.084 0.000 1.078 206 L CA 0.693 55.584 54.840 0.085 0.000 0.749 206 L CB -0.329 41.771 42.059 0.068 0.000 0.901 206 L HN 0.303 nan 8.230 nan 0.000 0.433 207 C N -0.286 119.055 119.300 0.068 0.000 2.425 207 C HA -0.172 4.287 4.460 -0.001 0.000 0.277 207 C C 2.870 177.899 174.990 0.065 0.000 1.280 207 C CA 0.776 59.830 59.018 0.061 0.000 1.744 207 C CB -0.622 27.147 27.740 0.048 0.000 1.989 207 C HN 0.437 nan 8.230 nan 0.000 0.491 208 K N 1.127 121.569 120.400 0.070 0.000 2.097 208 K HA -0.116 4.204 4.320 -0.001 0.000 0.206 208 K C 1.920 178.568 176.600 0.080 0.000 1.049 208 K CA 1.493 57.823 56.287 0.072 0.000 0.933 208 K CB -0.237 32.312 32.500 0.082 0.000 0.717 208 K HN 0.435 nan 8.250 nan 0.000 0.442 209 A N -0.127 122.751 122.820 0.097 0.000 2.216 209 A HA 0.092 4.412 4.320 -0.001 0.000 0.214 209 A C 1.399 179.038 177.584 0.092 0.000 1.160 209 A CA 1.178 53.279 52.037 0.107 0.000 0.725 209 A CB -0.499 18.587 19.000 0.143 0.000 0.784 209 A HN 0.578 nan 8.150 nan 0.000 0.472 210 G N -1.956 106.893 108.800 0.082 0.000 2.159 210 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.227 210 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.227 210 G C 0.002 174.965 174.900 0.104 0.000 0.986 210 G CA 0.084 45.228 45.100 0.073 0.000 0.651 210 G HN 0.418 nan 8.290 nan 0.000 0.523 211 L N 0.474 121.769 121.223 0.121 0.000 2.326 211 L HA 0.423 4.763 4.340 -0.001 0.000 0.278 211 L C 0.777 177.694 176.870 0.079 0.000 1.092 211 L CA -0.885 54.033 54.840 0.130 0.000 0.810 211 L CB 1.077 43.215 42.059 0.133 0.000 1.153 211 L HN 0.080 nan 8.230 nan 0.000 0.439 212 N N 2.113 120.852 118.700 0.066 0.000 3.254 212 N HA 0.137 4.877 4.740 -0.001 0.000 0.308 212 N C -0.864 174.652 175.510 0.011 0.000 1.281 212 N CA -0.078 52.993 53.050 0.034 0.000 1.212 212 N CB 0.021 38.525 38.487 0.028 0.000 1.478 212 N HN 0.270 nan 8.380 nan 0.000 0.548 213 V N 0.814 120.738 119.914 0.015 0.000 2.509 213 V HA 0.102 4.221 4.120 -0.001 0.000 0.284 213 V C 0.427 176.520 176.094 -0.002 0.000 1.047 213 V CA -0.920 61.379 62.300 -0.002 0.000 0.952 213 V CB 1.387 33.218 31.823 0.015 0.000 0.988 213 V HN 0.367 nan 8.190 nan 0.000 0.469 214 D N 4.014 124.399 120.400 -0.025 0.000 2.382 214 D HA 0.105 4.744 4.640 -0.001 0.000 0.259 214 D C 0.638 176.968 176.300 0.050 0.000 1.224 214 D CA 0.259 54.260 54.000 0.002 0.000 0.894 214 D CB 1.106 41.889 40.800 -0.030 0.000 1.127 214 D HN 0.484 nan 8.370 nan 0.000 0.487 215 M N 1.942 121.570 119.600 0.047 0.000 2.556 215 M HA -0.054 4.425 4.480 -0.001 0.000 0.245 215 M C 1.507 177.840 176.300 0.055 0.000 1.128 215 M CA 0.575 55.905 55.300 0.050 0.000 1.069 215 M CB 0.441 33.063 32.600 0.036 0.000 1.469 215 M HN 0.403 nan 8.290 nan 0.000 0.494 216 T N -3.764 110.831 114.554 0.068 0.000 3.040 216 T HA 0.078 4.428 4.350 -0.001 0.000 0.266 216 T C 0.139 174.884 174.700 0.075 0.000 1.005 216 T CA -0.381 61.752 62.100 0.056 0.000 0.906 216 T CB -0.268 68.626 68.868 0.043 0.000 1.082 216 T HN 0.205 nan 8.240 nan 0.000 0.531 217 Y N 3.328 123.612 120.300 -0.026 0.000 2.717 217 Y HA 0.334 4.884 4.550 -0.001 0.000 0.330 217 Y C -0.002 175.866 175.900 -0.054 0.000 1.217 217 Y CA -0.529 57.545 58.100 -0.043 0.000 1.506 217 Y CB 0.365 38.796 38.460 -0.047 0.000 1.268 217 Y HN 0.038 nan 8.280 nan 0.000 0.561 218 K N 8.827 128.834 120.400 -0.657 0.000 2.316 218 K HA 0.353 4.673 4.320 -0.001 0.000 0.267 218 K C -2.475 173.510 176.600 -1.024 0.000 1.025 218 K CA -1.876 54.050 56.287 -0.602 0.000 0.896 218 K CB 0.964 33.274 32.500 -0.317 0.000 1.124 218 K HN 0.449 nan 8.250 nan 0.000 0.451 219 P HA -0.004 nan 4.420 nan 0.000 0.272 219 P C -0.090 176.972 177.300 -0.396 0.000 1.230 219 P CA -0.155 62.593 63.100 -0.587 0.000 0.788 219 P CB 0.415 32.048 31.700 -0.111 0.000 0.949 220 Y N -0.516 119.765 120.300 -0.032 0.000 2.373 220 Y HA 0.045 4.594 4.550 -0.001 0.000 0.293 220 Y C 1.091 176.982 175.900 -0.015 0.000 1.129 220 Y CA 0.786 58.876 58.100 -0.017 0.000 1.226 220 Y CB -0.128 38.337 38.460 0.008 0.000 1.000 220 Y HN -0.035 nan 8.280 nan 0.000 0.549 221 V N 0.590 120.586 119.914 0.137 0.000 2.588 221 V HA 0.218 4.337 4.120 -0.001 0.000 0.304 221 V C -0.477 175.651 176.094 0.057 0.000 1.042 221 V CA -1.584 60.771 62.300 0.091 0.000 0.877 221 V CB 2.089 33.968 31.823 0.094 0.000 0.996 221 V HN 0.024 nan 8.190 nan 0.000 0.425 222 E N 4.873 125.100 120.200 0.044 0.000 2.174 222 E HA 0.574 4.923 4.350 -0.001 0.000 0.282 222 E C -0.987 175.646 176.600 0.056 0.000 0.992 222 E CA -0.532 55.891 56.400 0.038 0.000 0.803 222 E CB 1.340 31.055 29.700 0.025 0.000 1.090 222 E HN 0.689 nan 8.360 nan 0.000 0.396 223 M N 4.868 124.508 119.600 0.066 0.000 2.321 223 M HA 0.203 4.683 4.480 -0.001 0.000 0.315 223 M C -1.057 175.290 176.300 0.078 0.000 1.052 223 M CA -0.857 54.497 55.300 0.089 0.000 0.936 223 M CB 1.284 33.957 32.600 0.122 0.000 1.639 223 M HN 0.609 nan 8.290 nan 0.000 0.433 224 D N 3.442 123.883 120.400 0.069 0.000 2.447 224 D HA 0.294 4.934 4.640 -0.001 0.000 0.265 224 D C 0.458 176.781 176.300 0.038 0.000 1.250 224 D CA -0.388 53.640 54.000 0.047 0.000 1.046 224 D CB 0.728 41.550 40.800 0.037 0.000 1.095 224 D HN 0.606 nan 8.370 nan 0.000 0.555 225 A N -0.470 122.352 122.820 0.002 0.000 2.251 225 A HA 0.209 4.529 4.320 -0.001 0.000 0.209 225 A C 0.709 178.286 177.584 -0.012 0.000 1.187 225 A CA -0.151 51.864 52.037 -0.035 0.000 0.823 225 A CB -0.400 18.555 19.000 -0.074 0.000 0.846 225 A HN 0.363 nan 8.150 nan 0.000 0.486 226 S N -0.296 115.418 115.700 0.024 0.000 2.687 226 S HA 0.625 5.094 4.470 -0.001 0.000 0.283 226 S C 0.653 175.291 174.600 0.064 0.000 1.170 226 S CA -0.221 58.004 58.200 0.041 0.000 1.008 226 S CB 1.297 64.532 63.200 0.058 0.000 1.026 226 S HN 0.710 nan 8.310 nan 0.000 0.541 227 A N 1.519 124.388 122.820 0.081 0.000 2.536 227 A HA 0.330 4.649 4.320 -0.001 0.000 0.234 227 A C 0.461 178.120 177.584 0.126 0.000 1.076 227 A CA 0.134 52.230 52.037 0.098 0.000 0.769 227 A CB -0.156 18.995 19.000 0.251 0.000 1.020 227 A HN 0.829 nan 8.150 nan 0.000 0.508 228 E N -0.359 119.926 120.200 0.142 0.000 2.416 228 E HA 0.574 4.923 4.350 -0.001 0.000 0.273 228 E C -0.545 176.228 176.600 0.289 0.000 0.935 228 E CA -0.459 56.061 56.400 0.200 0.000 0.784 228 E CB 1.027 30.872 29.700 0.240 0.000 1.301 228 E HN 0.696 nan 8.360 nan 0.000 0.454 229 T N -1.320 113.372 114.554 0.230 0.000 2.899 229 T HA 0.098 4.448 4.350 -0.001 0.000 0.295 229 T C 1.255 176.129 174.700 0.290 0.000 1.033 229 T CA -0.556 61.686 62.100 0.236 0.000 1.084 229 T CB 0.950 69.894 68.868 0.128 0.000 0.979 229 T HN 0.690 nan 8.240 nan 0.000 0.532 230 M N 0.619 120.334 119.600 0.193 0.000 2.144 230 M HA -0.174 4.305 4.480 -0.001 0.000 0.260 230 M C 1.208 177.559 176.300 0.085 0.000 1.067 230 M CA 2.020 57.236 55.300 -0.140 0.000 1.095 230 M CB -0.548 31.995 32.600 -0.096 0.000 1.365 230 M HN 0.708 nan 8.290 nan 0.000 0.406 231 D N 0.340 120.827 120.400 0.146 0.000 2.117 231 D HA -0.171 4.468 4.640 -0.001 0.000 0.197 231 D C 1.806 178.162 176.300 0.092 0.000 0.987 231 D CA 1.503 55.591 54.000 0.147 0.000 0.829 231 D CB -0.343 40.520 40.800 0.105 0.000 0.961 231 D HN 0.533 nan 8.370 nan 0.000 0.460 232 E N -0.430 119.829 120.200 0.097 0.000 2.110 232 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 232 E C 1.886 178.526 176.600 0.068 0.000 0.988 232 E CA 0.438 56.888 56.400 0.083 0.000 0.804 232 E CB -0.185 29.583 29.700 0.114 0.000 0.745 232 E HN 0.252 nan 8.360 nan 0.000 0.458 233 F N 0.690 120.591 119.950 -0.083 0.000 2.075 233 F HA -0.212 4.314 4.527 -0.001 0.000 0.297 233 F C 1.718 177.305 175.800 -0.355 0.000 1.113 233 F CA 1.413 59.281 58.000 -0.220 0.000 1.218 233 F CB -0.412 38.346 39.000 -0.402 0.000 0.984 233 F HN -0.089 nan 8.300 nan 0.000 0.472 234 F N 0.815 120.373 119.950 -0.653 0.000 2.234 234 F HA -0.057 4.470 4.527 -0.001 0.000 0.299 234 F C 2.387 177.771 175.800 -0.694 0.000 1.087 234 F CA 1.581 58.997 58.000 -0.973 0.000 1.340 234 F CB -0.920 37.494 39.000 -0.976 0.000 1.031 234 F HN -0.030 nan 8.300 nan 0.000 0.500 235 K N 0.879 121.152 120.400 -0.213 0.000 2.057 235 K HA -0.176 4.143 4.320 -0.001 0.000 0.207 235 K C 2.227 178.729 176.600 -0.163 0.000 1.049 235 K CA 1.265 57.468 56.287 -0.139 0.000 0.931 235 K CB -0.241 32.230 32.500 -0.048 0.000 0.714 235 K HN 0.077 nan 8.250 nan 0.000 0.440 236 R N -0.550 119.850 120.500 -0.167 0.000 2.094 236 R HA -0.123 4.217 4.340 -0.001 0.000 0.239 236 R C 2.218 178.404 176.300 -0.189 0.000 1.137 236 R CA 2.211 58.236 56.100 -0.124 0.000 0.943 236 R CB -0.945 29.317 30.300 -0.064 0.000 0.850 236 R HN 0.369 nan 8.270 nan 0.000 0.433 237 G N -0.129 108.464 108.800 -0.344 0.000 2.394 237 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.215 237 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.215 237 G C 1.297 175.994 174.900 -0.339 0.000 1.165 237 G CA 0.659 45.541 45.100 -0.364 0.000 0.784 237 G HN 0.510 nan 8.290 nan 0.000 0.535 238 E N 0.039 120.051 120.200 -0.313 0.000 2.051 238 E HA -0.114 4.235 4.350 -0.001 0.000 0.192 238 E C 2.682 179.156 176.600 -0.210 0.000 0.991 238 E CA 1.126 57.392 56.400 -0.223 0.000 0.799 238 E CB -0.093 29.526 29.700 -0.135 0.000 0.748 238 E HN 0.220 nan 8.360 nan 0.000 0.449 239 V N 1.355 121.161 119.914 -0.180 0.000 2.252 239 V HA -0.333 3.787 4.120 -0.001 0.000 0.249 239 V C 2.475 178.414 176.094 -0.257 0.000 1.056 239 V CA 2.119 64.317 62.300 -0.170 0.000 1.022 239 V CB -0.894 30.870 31.823 -0.098 0.000 0.641 239 V HN 0.462 nan 8.190 nan 0.000 0.445 240 A N -1.053 121.635 122.820 -0.220 0.000 1.902 240 A HA -0.215 4.105 4.320 -0.001 0.000 0.217 240 A C 2.231 179.573 177.584 -0.404 0.000 1.181 240 A CA 2.245 54.149 52.037 -0.221 0.000 0.623 240 A CB -0.452 18.519 19.000 -0.049 0.000 0.818 240 A HN 0.507 nan 8.150 nan 0.000 0.443 241 M N -1.063 118.251 119.600 -0.477 0.000 2.123 241 M HA -0.175 4.304 4.480 -0.001 0.000 0.263 241 M C 2.467 178.558 176.300 -0.349 0.000 1.069 241 M CA 1.473 56.402 55.300 -0.619 0.000 1.133 241 M CB -0.378 31.758 32.600 -0.773 0.000 1.356 241 M HN 0.470 nan 8.290 nan 0.000 0.415 242 Q N -0.094 119.518 119.800 -0.313 0.000 2.124 242 Q HA -0.118 4.222 4.340 -0.001 0.000 0.202 242 Q C 2.208 178.047 176.000 -0.269 0.000 0.977 242 Q CA 1.546 57.205 55.803 -0.241 0.000 0.850 242 Q CB -0.236 28.393 28.738 -0.181 0.000 0.901 242 Q HN 0.568 nan 8.270 nan 0.000 0.429 243 A N 1.159 123.717 122.820 -0.435 0.000 1.898 243 A HA -0.071 4.249 4.320 -0.001 0.000 0.216 243 A C 2.318 179.590 177.584 -0.520 0.000 1.181 243 A CA 1.433 53.104 52.037 -0.609 0.000 0.620 243 A CB -0.691 17.600 19.000 -1.182 0.000 0.819 243 A HN 0.381 nan 8.150 nan 0.000 0.442 244 A N -0.415 122.106 122.820 -0.498 0.000 1.883 244 A HA -0.052 4.267 4.320 -0.001 0.000 0.217 244 A C 2.245 179.784 177.584 -0.075 0.000 1.186 244 A CA 1.976 53.901 52.037 -0.187 0.000 0.624 244 A CB -1.019 17.726 19.000 -0.424 0.000 0.822 244 A HN 0.402 nan 8.150 nan 0.000 0.444 245 V N 0.900 120.761 119.914 -0.088 0.000 2.295 245 V HA -0.251 3.869 4.120 -0.001 0.000 0.246 245 V C 2.326 178.421 176.094 0.001 0.000 1.049 245 V CA 2.110 64.376 62.300 -0.057 0.000 1.024 245 V CB -0.986 30.735 31.823 -0.170 0.000 0.648 245 V HN 0.549 nan 8.190 nan 0.000 0.447 246 N N 0.499 119.181 118.700 -0.030 0.000 2.120 246 N HA -0.157 4.582 4.740 -0.001 0.000 0.188 246 N C 1.491 177.014 175.510 0.022 0.000 1.024 246 N CA 1.666 54.720 53.050 0.007 0.000 0.852 246 N CB -0.427 38.045 38.487 -0.025 0.000 1.003 246 N HN 0.481 nan 8.380 nan 0.000 0.424 247 D N -0.664 119.748 120.400 0.018 0.000 2.269 247 D HA -0.045 4.595 4.640 -0.001 0.000 0.208 247 D C 1.545 177.871 176.300 0.044 0.000 0.963 247 D CA 0.949 54.989 54.000 0.067 0.000 0.864 247 D CB -0.245 40.652 40.800 0.162 0.000 0.936 247 D HN 0.434 nan 8.370 nan 0.000 0.505 248 T N -2.840 111.706 114.554 -0.014 0.000 3.069 248 T HA 0.131 4.480 4.350 -0.001 0.000 0.252 248 T C 1.495 176.203 174.700 0.013 0.000 1.053 248 T CA -0.185 61.851 62.100 -0.107 0.000 0.964 248 T CB 0.530 69.123 68.868 -0.458 0.000 1.005 248 T HN 0.039 nan 8.240 nan 0.000 0.532 249 E N 1.422 121.656 120.200 0.056 0.000 2.085 249 E HA -0.195 4.155 4.350 -0.001 0.000 0.194 249 E C 1.906 178.552 176.600 0.077 0.000 0.994 249 E CA 0.922 57.375 56.400 0.089 0.000 0.801 249 E CB 0.053 29.807 29.700 0.091 0.000 0.743 249 E HN 0.183 nan 8.360 nan 0.000 0.453 250 K N 0.913 121.354 120.400 0.067 0.000 1.978 250 K HA -0.217 4.103 4.320 -0.001 0.000 0.214 250 K C 1.978 178.627 176.600 0.082 0.000 1.049 250 K CA 1.961 58.288 56.287 0.066 0.000 0.939 250 K CB -0.848 31.689 32.500 0.062 0.000 0.721 250 K HN 0.257 nan 8.250 nan 0.000 0.441 251 D N -1.182 119.281 120.400 0.105 0.000 2.133 251 D HA -0.151 4.488 4.640 -0.001 0.000 0.195 251 D C 0.931 177.325 176.300 0.157 0.000 0.997 251 D CA 2.291 56.377 54.000 0.143 0.000 0.840 251 D CB -0.154 40.774 40.800 0.213 0.000 0.947 251 D HN 0.448 nan 8.370 nan 0.000 0.452 252 G N -0.844 108.057 108.800 0.168 0.000 2.153 252 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.252 252 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.252 252 G C 0.538 175.568 174.900 0.216 0.000 0.994 252 G CA 0.404 45.604 45.100 0.166 0.000 0.698 252 G HN 0.708 nan 8.290 nan 0.000 0.521 253 G N -0.532 108.463 108.800 0.324 0.000 2.572 253 G HA2 0.463 4.423 3.960 -0.001 0.000 0.261 253 G HA3 0.463 4.423 3.960 -0.001 0.000 0.261 253 G C 0.231 175.345 174.900 0.357 0.000 1.197 253 G CA -0.351 44.919 45.100 0.283 0.000 0.870 253 G HN 0.327 nan 8.290 nan 0.000 0.548 254 N N -1.133 117.735 118.700 0.279 0.000 2.482 254 N HA 0.291 5.030 4.740 -0.001 0.000 0.260 254 N C -0.244 175.438 175.510 0.288 0.000 1.236 254 N CA -0.141 53.092 53.050 0.305 0.000 0.938 254 N CB 1.740 40.436 38.487 0.349 0.000 1.128 254 N HN 0.146 nan 8.380 nan 0.000 0.448 255 V N 1.772 121.806 119.914 0.199 0.000 2.680 255 V HA 0.528 4.647 4.120 -0.001 0.000 0.309 255 V C -0.036 176.028 176.094 -0.050 0.000 1.052 255 V CA -0.832 61.514 62.300 0.078 0.000 0.908 255 V CB 2.136 33.903 31.823 -0.094 0.000 1.001 255 V HN 0.544 nan 8.190 nan 0.000 0.431 256 I N 3.201 123.695 120.570 -0.127 0.000 2.582 256 I HA 0.591 4.761 4.170 -0.001 0.000 0.292 256 I C -1.632 174.295 176.117 -0.318 0.000 1.066 256 I CA -0.479 60.701 61.300 -0.201 0.000 1.053 256 I CB 1.773 39.663 38.000 -0.184 0.000 1.241 256 I HN 0.477 nan 8.210 nan 0.000 0.421 257 F N 7.697 127.688 119.950 0.069 0.000 2.404 257 F HA 0.506 5.033 4.527 -0.001 0.000 0.354 257 F C -0.081 175.704 175.800 -0.026 0.000 1.122 257 F CA -0.613 57.417 58.000 0.051 0.000 1.080 257 F CB 1.050 40.060 39.000 0.016 0.000 1.131 257 F HN 0.136 nan 8.300 nan 0.000 0.471 258 I N 3.104 123.746 120.570 0.120 0.000 2.330 258 I HA 0.685 4.854 4.170 -0.001 0.000 0.289 258 I C 0.535 176.654 176.117 0.004 0.000 1.001 258 I CA 0.126 61.420 61.300 -0.010 0.000 1.193 258 I CB 1.081 39.021 38.000 -0.101 0.000 1.345 258 I HN 0.791 nan 8.210 nan 0.000 0.461 259 G N 4.963 113.743 108.800 -0.033 0.000 3.159 259 G HA2 0.396 4.355 3.960 -0.001 0.000 0.150 259 G HA3 0.396 4.355 3.960 -0.001 0.000 0.150 259 G C -0.664 174.114 174.900 -0.203 0.000 1.193 259 G CA -0.253 44.767 45.100 -0.134 0.000 1.177 259 G HN 0.451 nan 8.290 nan 0.000 0.635 260 H N -0.710 118.431 119.070 0.118 0.000 2.771 260 H HA 0.593 5.148 4.556 -0.001 0.000 0.344 260 H C 1.493 176.837 175.328 0.027 0.000 1.260 260 H CA -0.119 55.998 56.048 0.116 0.000 1.276 260 H CB 1.827 31.643 29.762 0.091 0.000 1.881 260 H HN 0.553 nan 8.280 nan 0.000 0.615 261 A N 0.827 123.728 122.820 0.135 0.000 1.948 261 A HA -0.189 4.131 4.320 -0.001 0.000 0.220 261 A C 2.053 179.692 177.584 0.093 0.000 1.177 261 A CA 1.951 54.020 52.037 0.053 0.000 0.636 261 A CB -0.597 18.421 19.000 0.030 0.000 0.815 261 A HN 0.547 nan 8.150 nan 0.000 0.449 262 I N -0.460 120.195 120.570 0.142 0.000 3.111 262 I HA -0.068 4.101 4.170 -0.001 0.000 0.272 262 I C 2.003 178.220 176.117 0.166 0.000 1.268 262 I CA 1.551 62.954 61.300 0.172 0.000 1.467 262 I CB -0.371 37.763 38.000 0.224 0.000 1.087 262 I HN 0.249 nan 8.210 nan 0.000 0.467 263 T N 0.788 115.432 114.554 0.151 0.000 2.759 263 T HA -0.175 4.174 4.350 -0.001 0.000 0.269 263 T C 1.770 176.516 174.700 0.078 0.000 1.042 263 T CA 1.749 63.912 62.100 0.105 0.000 1.140 263 T CB -0.304 68.632 68.868 0.114 0.000 0.864 263 T HN 0.227 nan 8.240 nan 0.000 0.455 264 L N 1.214 122.487 121.223 0.083 0.000 2.017 264 L HA -0.076 4.264 4.340 -0.001 0.000 0.208 264 L C 2.351 179.257 176.870 0.061 0.000 1.073 264 L CA 1.650 56.533 54.840 0.073 0.000 0.745 264 L CB -0.647 41.450 42.059 0.063 0.000 0.894 264 L HN 0.110 nan 8.230 nan 0.000 0.432 265 D N -1.045 119.404 120.400 0.082 0.000 2.178 265 D HA -0.156 4.483 4.640 -0.001 0.000 0.202 265 D C 2.301 178.663 176.300 0.103 0.000 0.974 265 D CA 0.763 54.816 54.000 0.087 0.000 0.841 265 D CB -0.021 40.855 40.800 0.128 0.000 0.953 265 D HN 0.418 nan 8.370 nan 0.000 0.478 266 Q N -0.227 119.640 119.800 0.112 0.000 2.084 266 Q HA -0.117 4.223 4.340 -0.001 0.000 0.202 266 Q C 2.190 178.180 176.000 -0.016 0.000 0.978 266 Q CA 0.858 56.705 55.803 0.072 0.000 0.844 266 Q CB -0.092 28.620 28.738 -0.043 0.000 0.898 266 Q HN 0.324 nan 8.270 nan 0.000 0.426 267 M N 0.155 119.725 119.600 -0.049 0.000 2.086 267 M HA -0.167 4.313 4.480 -0.001 0.000 0.261 267 M C 1.971 178.198 176.300 -0.121 0.000 1.067 267 M CA 1.331 56.579 55.300 -0.088 0.000 1.116 267 M CB 0.047 32.667 32.600 0.033 0.000 1.348 267 M HN 0.063 nan 8.290 nan 0.000 0.407 268 V N 0.631 120.477 119.914 -0.114 0.000 2.295 268 V HA -0.200 3.920 4.120 -0.001 0.000 0.246 268 V C 2.672 178.591 176.094 -0.292 0.000 1.049 268 V CA 2.129 64.271 62.300 -0.264 0.000 1.024 268 V CB -1.761 29.940 31.823 -0.202 0.000 0.648 268 V HN 0.738 nan 8.190 nan 0.000 0.447 269 G N -0.553 108.187 108.800 -0.101 0.000 2.422 269 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.218 269 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.218 269 G C 1.754 176.646 174.900 -0.014 0.000 1.146 269 G CA 1.059 46.115 45.100 -0.074 0.000 0.769 269 G HN 0.610 nan 8.290 nan 0.000 0.547 270 A N 0.191 123.017 122.820 0.010 0.000 1.898 270 A HA 0.143 4.462 4.320 -0.001 0.000 0.216 270 A C 2.320 179.839 177.584 -0.108 0.000 1.181 270 A CA 1.346 53.356 52.037 -0.044 0.000 0.620 270 A CB -0.321 18.591 19.000 -0.147 0.000 0.819 270 A HN 0.291 nan 8.150 nan 0.000 0.442 271 L N -1.101 120.009 121.223 -0.188 0.000 2.131 271 L HA -0.011 4.329 4.340 -0.001 0.000 0.206 271 L C 2.224 179.115 176.870 0.036 0.000 1.087 271 L CA 1.696 56.376 54.840 -0.268 0.000 0.767 271 L CB -1.050 40.688 42.059 -0.535 0.000 0.917 271 L HN 0.533 nan 8.230 nan 0.000 0.441 272 H N -0.901 118.168 119.070 -0.002 0.000 2.387 272 H HA -0.117 4.439 4.556 -0.001 0.000 0.299 272 H C 2.063 177.395 175.328 0.006 0.000 1.099 272 H CA 0.876 56.939 56.048 0.026 0.000 1.315 272 H CB 0.167 29.916 29.762 -0.022 0.000 1.380 272 H HN 0.206 nan 8.280 nan 0.000 0.513 273 R N 0.369 120.927 120.500 0.096 0.000 2.285 273 R HA -0.038 4.301 4.340 -0.001 0.000 0.213 273 R C 1.764 178.093 176.300 0.049 0.000 1.068 273 R CA 0.378 56.498 56.100 0.035 0.000 1.004 273 R CB 0.118 30.417 30.300 -0.002 0.000 0.873 273 R HN 0.337 nan 8.270 nan 0.000 0.467 274 L N 0.153 121.428 121.223 0.086 0.000 2.492 274 L HA 0.015 4.355 4.340 -0.001 0.000 0.223 274 L C 0.679 177.641 176.870 0.154 0.000 1.132 274 L CA 0.432 55.344 54.840 0.120 0.000 0.850 274 L CB -0.060 42.096 42.059 0.160 0.000 0.966 274 L HN 0.071 nan 8.230 nan 0.000 0.454 275 R N -0.064 120.527 120.500 0.152 0.000 2.637 275 R HA 0.057 4.396 4.340 -0.001 0.000 0.269 275 R C 0.276 176.599 176.300 0.039 0.000 1.089 275 R CA -0.497 55.663 56.100 0.099 0.000 1.177 275 R CB 0.537 30.889 30.300 0.087 0.000 1.091 275 R HN -0.107 nan 8.270 nan 0.000 0.540 276 D N 0.259 120.667 120.400 0.013 0.000 2.305 276 D HA -0.076 4.564 4.640 -0.001 0.000 0.206 276 D C 0.217 176.507 176.300 -0.017 0.000 0.974 276 D CA 0.981 54.979 54.000 -0.003 0.000 0.871 276 D CB 0.134 40.929 40.800 -0.010 0.000 0.947 276 D HN 0.524 nan 8.370 nan 0.000 0.516 277 D N -0.573 119.812 120.400 -0.025 0.000 2.643 277 D HA 0.096 4.735 4.640 -0.001 0.000 0.244 277 D C 0.295 176.562 176.300 -0.056 0.000 1.257 277 D CA -0.129 53.848 54.000 -0.039 0.000 0.831 277 D CB -0.294 40.480 40.800 -0.044 0.000 1.043 277 D HN 0.085 nan 8.370 nan 0.000 0.488 278 M N 0.396 119.964 119.600 -0.054 0.000 3.404 278 M HA 0.174 4.654 4.480 -0.001 0.000 0.398 278 M C 0.450 176.710 176.300 -0.066 0.000 1.599 278 M CA -0.186 55.068 55.300 -0.078 0.000 0.696 278 M CB 1.188 33.722 32.600 -0.111 0.000 1.427 278 M HN -0.124 nan 8.290 nan 0.000 0.502 279 E N 0.653 120.821 120.200 -0.054 0.000 2.267 279 E HA -0.154 4.196 4.350 -0.001 0.000 0.197 279 E C 0.367 176.930 176.600 -0.061 0.000 0.998 279 E CA 0.829 57.199 56.400 -0.050 0.000 0.830 279 E CB 0.217 29.893 29.700 -0.040 0.000 0.751 279 E HN 0.517 nan 8.360 nan 0.000 0.491 280 D N 1.065 121.424 120.400 -0.068 0.000 2.395 280 D HA 0.022 4.661 4.640 -0.001 0.000 0.226 280 D C 0.073 176.319 176.300 -0.090 0.000 1.146 280 D CA 0.055 54.012 54.000 -0.072 0.000 0.830 280 D CB 0.413 41.175 40.800 -0.063 0.000 0.958 280 D HN -0.002 nan 8.370 nan 0.000 0.501 281 V N -0.631 119.221 119.914 -0.104 0.000 2.788 281 V HA -0.037 4.082 4.120 -0.001 0.000 0.307 281 V C 0.557 176.564 176.094 -0.145 0.000 1.069 281 V CA -0.461 61.765 62.300 -0.124 0.000 1.173 281 V CB 0.296 32.041 31.823 -0.129 0.000 0.925 281 V HN -0.000 nan 8.190 nan 0.000 0.492 282 Q N 4.254 123.966 119.800 -0.146 0.000 2.311 282 Q HA 0.288 4.628 4.340 -0.001 0.000 0.272 282 Q C -2.087 173.753 176.000 -0.266 0.000 1.012 282 Q CA -1.110 54.597 55.803 -0.161 0.000 0.891 282 Q CB 0.400 29.065 28.738 -0.121 0.000 1.201 282 Q HN 0.706 nan 8.270 nan 0.000 0.391 283 P HA -0.080 nan 4.420 nan 0.000 0.269 283 P C -1.225 175.852 177.300 -0.372 0.000 1.215 283 P CA 0.087 63.014 63.100 -0.289 0.000 0.780 283 P CB 0.351 31.960 31.700 -0.152 0.000 0.898 284 Y N 0.471 120.519 120.300 -0.420 0.000 2.597 284 Y HA 0.176 4.725 4.550 -0.001 0.000 0.336 284 Y C 1.281 176.828 175.900 -0.589 0.000 1.216 284 Y CA 0.650 58.267 58.100 -0.804 0.000 1.463 284 Y CB 0.295 37.716 38.460 -1.731 0.000 1.303 284 Y HN 0.374 nan 8.280 nan 0.000 0.576 285 E N 3.572 123.622 120.200 -0.249 0.000 2.274 285 E HA 0.379 4.728 4.350 -0.001 0.000 0.269 285 E C -1.584 175.146 176.600 0.216 0.000 0.891 285 E CA -0.525 55.882 56.400 0.012 0.000 0.784 285 E CB 1.034 30.731 29.700 -0.005 0.000 1.225 285 E HN 0.575 nan 8.360 nan 0.000 0.412 286 I N 3.503 124.259 120.570 0.311 0.000 2.428 286 I HA 0.311 4.480 4.170 -0.001 0.000 0.289 286 I C 1.206 177.408 176.117 0.142 0.000 1.019 286 I CA 0.771 62.220 61.300 0.248 0.000 1.351 286 I CB 1.257 39.334 38.000 0.129 0.000 1.412 286 I HN 1.022 nan 8.210 nan 0.000 0.513 287 G N 5.030 113.900 108.800 0.117 0.000 2.141 287 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.231 287 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.231 287 G C 1.247 176.186 174.900 0.064 0.000 0.984 287 G CA 0.435 45.582 45.100 0.079 0.000 0.660 287 G HN 0.753 nan 8.290 nan 0.000 0.525 288 R N 0.114 120.658 120.500 0.073 0.000 2.096 288 R HA -0.102 4.238 4.340 -0.001 0.000 0.240 288 R C 0.946 177.270 176.300 0.040 0.000 1.139 288 R CA 2.046 58.176 56.100 0.050 0.000 0.952 288 R CB -0.152 30.180 30.300 0.052 0.000 0.854 288 R HN 0.623 nan 8.270 nan 0.000 0.436 289 N N -1.147 117.580 118.700 0.044 0.000 2.362 289 N HA 0.131 4.870 4.740 -0.001 0.000 0.299 289 N C -0.098 175.430 175.510 0.029 0.000 1.170 289 N CA -0.605 52.464 53.050 0.032 0.000 0.825 289 N CB 1.775 40.279 38.487 0.029 0.000 1.299 289 N HN -0.074 nan 8.380 nan 0.000 0.502 290 L N 0.808 122.043 121.223 0.020 0.000 2.131 290 L HA 0.325 4.664 4.340 -0.001 0.000 0.206 290 L C -0.400 176.477 176.870 0.011 0.000 1.087 290 L CA 1.493 56.343 54.840 0.016 0.000 0.767 290 L CB -0.061 42.005 42.059 0.012 0.000 0.917 290 L HN 0.434 nan 8.230 nan 0.000 0.441 291 L N 0.084 121.310 121.223 0.006 0.000 2.330 291 L HA 0.359 4.699 4.340 -0.001 0.000 0.271 291 L C 0.144 177.009 176.870 -0.008 0.000 1.013 291 L CA -0.857 53.979 54.840 -0.006 0.000 0.816 291 L CB 1.457 43.507 42.059 -0.015 0.000 1.287 291 L HN -0.137 nan 8.230 nan 0.000 0.435 292 K N 1.063 121.448 120.400 -0.024 0.000 2.295 292 K HA 0.238 4.558 4.320 -0.001 0.000 0.270 292 K C -0.323 176.246 176.600 -0.052 0.000 1.011 292 K CA -0.501 55.767 56.287 -0.031 0.000 0.953 292 K CB 1.400 33.871 32.500 -0.049 0.000 0.956 292 K HN 0.449 nan 8.250 nan 0.000 0.477 293 V N 0.773 120.665 119.914 -0.037 0.000 2.928 293 V HA 0.050 4.170 4.120 -0.001 0.000 0.307 293 V C -2.147 173.887 176.094 -0.100 0.000 1.105 293 V CA -1.358 60.914 62.300 -0.046 0.000 1.223 293 V CB -0.387 31.424 31.823 -0.020 0.000 0.930 293 V HN 0.627 nan 8.190 nan 0.000 0.499 294 P HA 0.190 nan 4.420 nan 0.000 0.271 294 P C -0.763 176.476 177.300 -0.101 0.000 1.233 294 P CA -0.147 62.872 63.100 -0.135 0.000 0.789 294 P CB 0.033 31.701 31.700 -0.053 0.000 0.951 295 Y N -0.390 119.877 120.300 -0.054 0.000 2.810 295 Y HA -0.079 4.470 4.550 -0.001 0.000 0.332 295 Y C 1.513 177.370 175.900 -0.072 0.000 1.243 295 Y CA 0.017 58.071 58.100 -0.078 0.000 1.537 295 Y CB -0.975 37.480 38.460 -0.010 0.000 1.265 295 Y HN 0.495 nan 8.280 nan 0.000 0.572 296 C N 1.718 121.060 119.300 0.069 0.000 4.331 296 C HA -0.161 4.299 4.460 -0.001 0.000 0.293 296 C C 1.101 176.084 174.990 -0.012 0.000 1.436 296 C CA -0.178 58.840 59.018 0.001 0.000 1.993 296 C CB -2.590 25.153 27.740 0.006 0.000 1.266 296 C HN 1.030 nan 8.230 nan 0.000 0.795 297 A N -0.259 122.552 122.820 -0.015 0.000 2.546 297 A HA 0.439 4.759 4.320 -0.001 0.000 0.243 297 A C -0.332 177.245 177.584 -0.012 0.000 1.063 297 A CA 0.467 52.497 52.037 -0.011 0.000 0.757 297 A CB 0.171 19.163 19.000 -0.014 0.000 0.991 297 A HN 1.192 nan 8.150 nan 0.000 0.503 298 L N 3.163 124.387 121.223 0.002 0.000 2.333 298 L HA 0.750 5.090 4.340 -0.001 0.000 0.280 298 L C 0.344 177.262 176.870 0.080 0.000 1.004 298 L CA 0.221 55.069 54.840 0.013 0.000 0.820 298 L CB 1.735 43.774 42.059 -0.034 0.000 1.247 298 L HN 0.722 nan 8.230 nan 0.000 0.416 299 G N 3.319 112.194 108.800 0.125 0.000 2.432 299 G HA2 0.819 4.779 3.960 -0.001 0.000 0.331 299 G HA3 0.819 4.779 3.960 -0.001 0.000 0.331 299 G C -1.614 173.447 174.900 0.269 0.000 1.170 299 G CA -0.232 44.964 45.100 0.160 0.000 0.943 299 G HN 0.966 nan 8.290 nan 0.000 0.483 300 A N 1.299 124.274 122.820 0.259 0.000 2.449 300 A HA 0.858 5.177 4.320 -0.001 0.000 0.302 300 A C -0.544 177.147 177.584 0.178 0.000 1.048 300 A CA -0.612 51.605 52.037 0.300 0.000 0.708 300 A CB 1.528 20.857 19.000 0.548 0.000 1.274 300 A HN 0.655 nan 8.150 nan 0.000 0.410 301 M N 1.179 120.838 119.600 0.098 0.000 2.572 301 M HA 0.573 5.052 4.480 -0.001 0.000 0.299 301 M C -0.440 175.925 176.300 0.109 0.000 1.205 301 M CA -0.391 54.980 55.300 0.118 0.000 0.876 301 M CB 2.831 35.502 32.600 0.120 0.000 1.728 301 M HN 0.771 nan 8.290 nan 0.000 0.458 302 R N -0.014 120.524 120.500 0.063 0.000 2.744 302 R HA 0.901 5.241 4.340 -0.001 0.000 0.279 302 R C -0.699 175.497 176.300 -0.174 0.000 0.977 302 R CA -0.911 55.116 56.100 -0.122 0.000 0.906 302 R CB 2.610 32.603 30.300 -0.511 0.000 1.197 302 R HN 0.941 nan 8.270 nan 0.000 0.463 303 G N 1.210 109.633 108.800 -0.628 0.000 2.559 303 G HA2 0.303 4.263 3.960 -0.001 0.000 0.291 303 G HA3 0.303 4.263 3.960 -0.001 0.000 0.291 303 G C -1.581 172.681 174.900 -1.064 0.000 1.424 303 G CA -0.872 43.439 45.100 -1.315 0.000 0.786 303 G HN 0.292 nan 8.290 nan 0.000 0.485 304 K N 1.024 120.902 120.400 -0.871 0.000 2.118 304 K HA 0.523 4.843 4.320 -0.001 0.000 0.264 304 K C -2.047 174.262 176.600 -0.485 0.000 1.000 304 K CA -1.237 54.533 56.287 -0.862 0.000 0.929 304 K CB 1.232 33.403 32.500 -0.549 0.000 1.021 304 K HN 0.352 nan 8.250 nan 0.000 0.463 305 P HA 0.066 nan 4.420 nan 0.000 0.277 305 P C -1.128 175.962 177.300 -0.349 0.000 1.240 305 P CA -0.467 62.419 63.100 -0.356 0.000 0.798 305 P CB 0.461 32.065 31.700 -0.159 0.000 0.979 306 W N 1.623 122.927 121.300 0.007 0.000 2.446 306 W HA 0.173 4.833 4.660 -0.001 0.000 0.316 306 W C 0.169 176.736 176.519 0.081 0.000 1.376 306 W CA 0.062 57.420 57.345 0.022 0.000 1.300 306 W CB 0.389 29.869 29.460 0.033 0.000 1.351 306 W HN 0.167 nan 8.180 nan 0.000 0.530 307 D N 2.247 122.802 120.400 0.258 0.000 2.619 307 D HA 0.222 4.862 4.640 -0.001 0.000 0.241 307 D C -0.756 175.640 176.300 0.160 0.000 1.087 307 D CA -0.689 53.427 54.000 0.193 0.000 0.851 307 D CB 2.470 43.307 40.800 0.063 0.000 1.474 307 D HN -0.090 nan 8.370 nan 0.000 0.478 308 V N 1.822 121.833 119.914 0.162 0.000 2.529 308 V HA 0.213 4.333 4.120 -0.001 0.000 0.292 308 V C 0.707 176.860 176.094 0.098 0.000 1.028 308 V CA -0.054 62.311 62.300 0.110 0.000 1.074 308 V CB 0.618 32.502 31.823 0.102 0.000 0.958 308 V HN 0.409 nan 8.190 nan 0.000 0.481 309 V N 2.027 122.008 119.914 0.111 0.000 3.102 309 V HA 0.719 4.839 4.120 -0.001 0.000 0.312 309 V C 0.029 176.235 176.094 0.186 0.000 1.135 309 V CA -0.835 61.534 62.300 0.115 0.000 1.022 309 V CB 1.996 33.852 31.823 0.054 0.000 1.056 309 V HN 0.702 nan 8.190 nan 0.000 0.436 310 S N 2.501 118.309 115.700 0.181 0.000 2.537 310 S HA 0.421 4.890 4.470 -0.001 0.000 0.286 310 S C -2.028 172.760 174.600 0.314 0.000 1.299 310 S CA -0.383 57.936 58.200 0.198 0.000 1.067 310 S CB 0.150 63.442 63.200 0.154 0.000 0.864 310 S HN 0.805 nan 8.310 nan 0.000 0.494 311 P HA 0.190 nan 4.420 nan 0.000 0.270 311 P C -1.934 175.471 177.300 0.175 0.000 1.223 311 P CA -1.199 62.070 63.100 0.282 0.000 0.785 311 P CB 0.101 31.901 31.700 0.167 0.000 0.923 312 P HA 0.030 nan 4.420 nan 0.000 0.245 312 P C -0.258 177.021 177.300 -0.036 0.000 1.212 312 P CA 0.461 63.552 63.100 -0.014 0.000 0.774 312 P CB -0.176 31.371 31.700 -0.254 0.000 0.999 313 C N -2.373 116.898 119.300 -0.048 0.000 2.971 313 C HA 0.847 5.306 4.460 -0.001 0.000 0.310 313 C C -2.816 172.165 174.990 -0.015 0.000 1.285 313 C CA -2.625 56.367 59.018 -0.044 0.000 1.593 313 C CB 1.146 28.834 27.740 -0.086 0.000 2.076 313 C HN -0.053 nan 8.230 nan 0.000 0.472 314 P HA 0.475 nan 4.420 nan 0.000 0.274 314 P C -2.182 175.117 177.300 -0.002 0.000 1.256 314 P CA -0.480 62.622 63.100 0.003 0.000 0.795 314 P CB -0.191 31.510 31.700 0.001 0.000 1.038 315 P HA 0.220 nan 4.420 nan 0.000 0.286 315 P C -0.719 176.585 177.300 0.006 0.000 1.293 315 P CA -0.163 62.943 63.100 0.009 0.000 0.770 315 P CB 0.547 32.257 31.700 0.018 0.000 1.206 316 S N -1.246 114.462 115.700 0.012 0.000 2.564 316 S HA 0.722 5.192 4.470 -0.001 0.000 0.274 316 S C -1.284 173.334 174.600 0.031 0.000 1.124 316 S CA -0.807 57.403 58.200 0.018 0.000 0.869 316 S CB 0.593 63.800 63.200 0.012 0.000 1.105 316 S HN 0.494 nan 8.310 nan 0.000 0.472 317 I N 4.151 124.744 120.570 0.039 0.000 2.656 317 I HA 0.541 4.710 4.170 -0.001 0.000 0.292 317 I C -1.660 174.493 176.117 0.059 0.000 1.144 317 I CA -0.508 60.820 61.300 0.046 0.000 1.038 317 I CB 1.714 39.735 38.000 0.034 0.000 1.244 317 I HN 0.880 nan 8.210 nan 0.000 0.420 318 N N 4.502 123.245 118.700 0.071 0.000 2.321 318 N HA 0.472 5.211 4.740 -0.001 0.000 0.290 318 N C -1.199 174.349 175.510 0.063 0.000 1.212 318 N CA -0.567 52.528 53.050 0.075 0.000 0.767 318 N CB 2.066 40.614 38.487 0.101 0.000 1.494 318 N HN 0.573 nan 8.380 nan 0.000 0.479 319 S N 0.051 115.782 115.700 0.052 0.000 2.713 319 S HA 0.492 4.962 4.470 -0.001 0.000 0.277 319 S C 0.401 175.025 174.600 0.040 0.000 1.168 319 S CA -0.534 57.691 58.200 0.041 0.000 0.994 319 S CB 0.731 63.949 63.200 0.029 0.000 1.054 319 S HN 0.822 nan 8.310 nan 0.000 0.555 320 S N -0.139 115.579 115.700 0.030 0.000 2.693 320 S HA 0.688 5.157 4.470 -0.001 0.000 0.276 320 S C -0.254 174.354 174.600 0.013 0.000 1.192 320 S CA -0.527 57.686 58.200 0.022 0.000 0.994 320 S CB 1.023 64.233 63.200 0.016 0.000 1.012 320 S HN 1.078 nan 8.310 nan 0.000 0.550 321 S N 0.123 115.826 115.700 0.005 0.000 2.603 321 S HA 0.622 5.092 4.470 -0.001 0.000 0.274 321 S C -0.005 174.599 174.600 0.005 0.000 1.168 321 S CA -0.329 57.876 58.200 0.007 0.000 0.963 321 S CB 0.631 63.835 63.200 0.006 0.000 1.078 321 S HN 1.262 nan 8.310 nan 0.000 0.477 322 G N 2.202 111.014 108.800 0.020 0.000 2.563 322 G HA2 0.511 4.471 3.960 -0.001 0.000 0.283 322 G HA3 0.511 4.471 3.960 -0.001 0.000 0.283 322 G C -0.653 174.283 174.900 0.061 0.000 1.309 322 G CA -0.675 44.441 45.100 0.026 0.000 1.022 322 G HN 0.741 nan 8.290 nan 0.000 0.501 323 R N -0.592 119.952 120.500 0.072 0.000 2.255 323 R HA 0.323 4.662 4.340 -0.001 0.000 0.326 323 R C -1.011 175.392 176.300 0.171 0.000 0.986 323 R CA -0.657 55.510 56.100 0.112 0.000 0.847 323 R CB 0.618 30.966 30.300 0.080 0.000 1.111 323 R HN 0.347 nan 8.270 nan 0.000 0.452 324 F N 3.260 123.240 119.950 0.050 0.000 2.443 324 F HA 0.145 4.672 4.527 -0.001 0.000 0.353 324 F C -0.146 175.701 175.800 0.080 0.000 1.101 324 F CA -0.568 57.468 58.000 0.060 0.000 1.226 324 F CB 0.885 39.928 39.000 0.072 0.000 1.140 324 F HN 0.429 nan 8.300 nan 0.000 0.557 325 D N 7.242 127.271 120.400 -0.618 0.000 2.441 325 D HA 0.088 4.727 4.640 -0.001 0.000 0.231 325 D C 0.947 176.604 176.300 -1.072 0.000 1.073 325 D CA -0.651 52.979 54.000 -0.617 0.000 0.850 325 D CB 0.294 40.872 40.800 -0.370 0.000 1.062 325 D HN 0.650 nan 8.370 nan 0.000 0.524 326 W N 4.613 125.379 121.300 -0.890 0.000 2.421 326 W HA -0.106 4.553 4.660 -0.001 0.000 0.270 326 W C 0.707 177.048 176.519 -0.297 0.000 1.233 326 W CA 0.014 56.983 57.345 -0.627 0.000 1.226 326 W CB -0.574 28.782 29.460 -0.174 0.000 1.121 326 W HN 0.338 nan 8.180 nan 0.000 0.579 327 R N 1.610 121.492 120.500 -1.029 0.000 2.241 327 R HA -0.116 4.224 4.340 -0.001 0.000 0.224 327 R C 2.277 178.346 176.300 -0.385 0.000 1.101 327 R CA 1.878 57.445 56.100 -0.889 0.000 0.995 327 R CB -0.763 28.977 30.300 -0.934 0.000 0.870 327 R HN 0.471 nan 8.270 nan 0.000 0.463 328 I N -1.837 118.552 120.570 -0.301 0.000 2.916 328 I HA -0.131 4.039 4.170 -0.001 0.000 0.267 328 I C 1.436 177.551 176.117 -0.003 0.000 1.263 328 I CA 1.342 62.569 61.300 -0.121 0.000 1.471 328 I CB -0.162 37.802 38.000 -0.060 0.000 1.089 328 I HN 0.009 nan 8.210 nan 0.000 0.468 329 L N 0.659 121.910 121.223 0.048 0.000 2.492 329 L HA 0.208 4.547 4.340 -0.001 0.000 0.223 329 L C 1.348 178.271 176.870 0.088 0.000 1.132 329 L CA 0.211 55.129 54.840 0.130 0.000 0.850 329 L CB -0.338 41.865 42.059 0.241 0.000 0.966 329 L HN 0.238 nan 8.230 nan 0.000 0.454 330 I N 0.000 120.590 120.570 0.033 0.000 2.984 330 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 330 I CA 0.000 61.314 61.300 0.024 0.000 1.566 330 I CB 0.000 37.986 38.000 -0.023 0.000 1.214 330 I HN 0.000 nan 8.210 nan 0.000 0.494