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 3hws_1_D DATA FIRST_RESID 62 DATA SEQUENCE SALPTPHEIR NHLDDYVIGQ EQAKKVLAVA VYNHYKRLRN GDTSNGVELG DATA SEQUENCE KSNILLIGPT GSGKTLLAET LARLLDVPFT MADATTLTEA GYVGEDVENI DATA SEQUENCE IQKLLQKCDY DVQKAQRGIV YIDQIDKISR XXXXXXXXXX VSGEGVQQAL DATA SEQUENCE LKLIEGTVAA VPXXXXXXXX XXXXXQVDTS KILFICGGAF AGLDKVISHR DATA SEQUENCE VETGXXXXXX XXXXXXXXXA SEGELLAQVE PEDLIKFGLI PEFIGRLPVV DATA SEQUENCE ATLNELSEEA LIQILKEPKN ALTKQYQALF NLEGVDLEFR DEALDAIAKK DATA SEQUENCE AMARKTGARG LRSIVEAALL DTMYDLPSME DVEKVVIDES VIDGQSEPLL DATA SEQUENCE IYGK 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 62 S HA 0.000 nan 4.470 nan 0.000 0.327 62 S C 0.000 174.629 174.600 0.049 0.000 1.055 62 S CA 0.000 58.236 58.200 0.059 0.000 1.107 62 S CB 0.000 63.229 63.200 0.049 0.000 0.593 63 A N 0.649 123.491 122.820 0.037 0.000 2.072 63 A HA 0.547 4.867 4.320 0.001 0.000 0.216 63 A C 0.754 178.352 177.584 0.024 0.000 1.156 63 A CA 0.478 52.528 52.037 0.022 0.000 0.701 63 A CB -0.115 18.889 19.000 0.006 0.000 0.816 63 A HN 0.700 nan 8.150 nan 0.000 0.458 64 L N 1.620 122.872 121.223 0.049 0.000 2.371 64 L HA 0.370 4.710 4.340 0.001 0.000 0.272 64 L C -2.127 174.820 176.870 0.129 0.000 1.124 64 L CA -2.005 52.874 54.840 0.064 0.000 0.816 64 L CB 0.435 42.531 42.059 0.061 0.000 1.129 64 L HN 0.044 nan 8.230 nan 0.000 0.448 65 P HA 0.024 nan 4.420 nan 0.000 0.268 65 P C -0.506 176.885 177.300 0.151 0.000 1.204 65 P CA -0.188 62.964 63.100 0.086 0.000 0.768 65 P CB 0.417 32.125 31.700 0.014 0.000 0.842 66 T N 3.549 118.123 114.554 0.032 0.000 2.899 66 T HA 0.176 4.526 4.350 0.001 0.000 0.295 66 T C -1.462 173.158 174.700 -0.134 0.000 1.033 66 T CA -1.819 60.178 62.100 -0.170 0.000 1.084 66 T CB 0.055 68.849 68.868 -0.123 0.000 0.979 66 T HN 0.168 nan 8.240 nan 0.000 0.532 67 P HA -0.157 nan 4.420 nan 0.000 0.216 67 P C 1.429 178.714 177.300 -0.025 0.000 1.154 67 P CA 1.401 64.436 63.100 -0.108 0.000 0.865 67 P CB -0.046 31.567 31.700 -0.145 0.000 0.789 68 H N -0.705 118.312 119.070 -0.089 0.000 2.319 68 H HA -0.159 4.397 4.556 0.001 0.000 0.299 68 H C 2.088 177.417 175.328 0.001 0.000 1.092 68 H CA 1.691 57.715 56.048 -0.040 0.000 1.302 68 H CB -0.170 29.564 29.762 -0.046 0.000 1.373 68 H HN 0.265 nan 8.280 nan 0.000 0.497 69 E N 0.485 120.769 120.200 0.140 0.000 2.077 69 E HA -0.123 4.227 4.350 0.001 0.000 0.193 69 E C 2.385 179.091 176.600 0.177 0.000 0.989 69 E CA 0.775 57.265 56.400 0.149 0.000 0.800 69 E CB 0.065 29.832 29.700 0.112 0.000 0.746 69 E HN 0.400 nan 8.360 nan 0.000 0.452 70 I N 0.542 121.169 120.570 0.096 0.000 2.179 70 I HA -0.269 3.901 4.170 0.001 0.000 0.242 70 I C 2.855 179.025 176.117 0.089 0.000 1.088 70 I CA 1.048 62.394 61.300 0.077 0.000 1.357 70 I CB -0.442 37.590 38.000 0.053 0.000 1.051 70 I HN 0.118 nan 8.210 nan 0.000 0.409 71 R N 1.381 121.906 120.500 0.042 0.000 2.081 71 R HA -0.196 4.144 4.340 0.001 0.000 0.235 71 R C 2.071 178.394 176.300 0.039 0.000 1.131 71 R CA 1.962 58.071 56.100 0.014 0.000 0.960 71 R CB -0.243 30.025 30.300 -0.053 0.000 0.856 71 R HN 0.340 nan 8.270 nan 0.000 0.436 72 N N 0.291 119.021 118.700 0.049 0.000 2.104 72 N HA -0.176 4.565 4.740 0.001 0.000 0.190 72 N C 1.556 177.083 175.510 0.028 0.000 1.024 72 N CA 1.567 54.634 53.050 0.027 0.000 0.853 72 N CB -0.622 37.879 38.487 0.024 0.000 1.008 72 N HN 0.433 nan 8.380 nan 0.000 0.424 73 H N -0.035 119.060 119.070 0.043 0.000 2.423 73 H HA 0.123 4.679 4.556 0.001 0.000 0.297 73 H C 1.888 177.295 175.328 0.133 0.000 1.075 73 H CA 0.857 56.956 56.048 0.085 0.000 1.342 73 H CB -0.047 29.747 29.762 0.054 0.000 1.395 73 H HN 0.130 nan 8.280 nan 0.000 0.530 74 L N -0.103 121.227 121.223 0.179 0.000 2.156 74 L HA -0.141 4.199 4.340 0.001 0.000 0.208 74 L C 1.734 178.674 176.870 0.116 0.000 1.095 74 L CA 0.847 55.762 54.840 0.125 0.000 0.770 74 L CB -0.159 41.930 42.059 0.050 0.000 0.914 74 L HN 0.300 nan 8.230 nan 0.000 0.439 75 D N -0.010 120.429 120.400 0.065 0.000 2.218 75 D HA -0.213 4.428 4.640 0.001 0.000 0.204 75 D C 1.658 177.961 176.300 0.004 0.000 0.976 75 D CA 1.173 55.186 54.000 0.021 0.000 0.853 75 D CB -0.013 40.782 40.800 -0.007 0.000 0.939 75 D HN 0.322 nan 8.370 nan 0.000 0.481 76 D N -0.660 119.749 120.400 0.015 0.000 2.194 76 D HA -0.127 4.513 4.640 0.001 0.000 0.204 76 D C 1.508 177.685 176.300 -0.205 0.000 0.964 76 D CA 0.803 54.733 54.000 -0.117 0.000 0.846 76 D CB 0.117 40.808 40.800 -0.182 0.000 0.962 76 D HN 0.258 nan 8.370 nan 0.000 0.490 77 Y N -0.627 119.653 120.300 -0.033 0.000 2.503 77 Y HA 0.243 4.794 4.550 0.001 0.000 0.277 77 Y C 0.726 176.602 175.900 -0.040 0.000 1.102 77 Y CA 0.017 58.095 58.100 -0.037 0.000 1.261 77 Y CB 0.744 39.180 38.460 -0.041 0.000 1.096 77 Y HN -0.275 nan 8.280 nan 0.000 0.546 78 V N 1.790 121.768 119.914 0.108 0.000 2.540 78 V HA 0.310 4.430 4.120 0.001 0.000 0.302 78 V C -0.371 175.731 176.094 0.014 0.000 1.035 78 V CA -1.223 61.104 62.300 0.044 0.000 0.873 78 V CB 2.239 34.080 31.823 0.031 0.000 0.992 78 V HN -0.019 nan 8.190 nan 0.000 0.428 79 I N 4.188 124.758 120.570 -0.000 0.000 2.353 79 I HA 0.656 4.827 4.170 0.001 0.000 0.293 79 I C 1.000 177.112 176.117 -0.008 0.000 0.992 79 I CA 0.403 61.697 61.300 -0.010 0.000 1.268 79 I CB 1.289 39.278 38.000 -0.018 0.000 1.387 79 I HN 0.912 nan 8.210 nan 0.000 0.478 80 G N 5.231 114.024 108.800 -0.011 0.000 2.645 80 G HA2 -0.242 3.718 3.960 0.001 0.000 0.239 80 G HA3 -0.242 3.718 3.960 0.001 0.000 0.239 80 G C -0.043 174.852 174.900 -0.009 0.000 1.331 80 G CA -0.266 44.828 45.100 -0.010 0.000 0.890 80 G HN 0.677 nan 8.290 nan 0.000 0.572 81 Q N -1.132 118.663 119.800 -0.008 0.000 2.494 81 Q HA -0.216 4.124 4.340 0.001 0.000 0.272 81 Q C 1.844 177.837 176.000 -0.013 0.000 1.145 81 Q CA 2.041 57.839 55.803 -0.008 0.000 0.943 81 Q CB -1.853 26.882 28.738 -0.005 0.000 1.338 81 Q HN 1.293 nan 8.270 nan 0.000 0.492 82 E N 0.418 120.608 120.200 -0.016 0.000 2.114 82 E HA -0.291 4.059 4.350 0.001 0.000 0.199 82 E C 1.632 178.217 176.600 -0.026 0.000 1.008 82 E CA 2.070 58.456 56.400 -0.023 0.000 0.810 82 E CB -0.172 29.512 29.700 -0.025 0.000 0.739 82 E HN 0.554 nan 8.360 nan 0.000 0.456 83 Q N 1.327 121.114 119.800 -0.021 0.000 2.084 83 Q HA -0.020 4.321 4.340 0.001 0.000 0.202 83 Q C 2.202 178.191 176.000 -0.019 0.000 0.978 83 Q CA 2.449 58.239 55.803 -0.021 0.000 0.844 83 Q CB -0.590 28.137 28.738 -0.018 0.000 0.898 83 Q HN 0.370 nan 8.270 nan 0.000 0.426 84 A N 0.512 123.323 122.820 -0.015 0.000 1.930 84 A HA -0.180 4.140 4.320 0.001 0.000 0.217 84 A C 1.932 179.509 177.584 -0.011 0.000 1.175 84 A CA 1.635 53.665 52.037 -0.012 0.000 0.627 84 A CB -0.428 18.567 19.000 -0.008 0.000 0.815 84 A HN 0.446 nan 8.150 nan 0.000 0.443 85 K N -0.105 120.286 120.400 -0.014 0.000 2.097 85 K HA -0.153 4.168 4.320 0.001 0.000 0.206 85 K C 2.140 178.729 176.600 -0.019 0.000 1.049 85 K CA 1.537 57.815 56.287 -0.014 0.000 0.933 85 K CB -0.154 32.337 32.500 -0.015 0.000 0.717 85 K HN 0.480 nan 8.250 nan 0.000 0.442 86 K N 1.211 121.593 120.400 -0.030 0.000 2.057 86 K HA -0.127 4.194 4.320 0.001 0.000 0.207 86 K C 1.983 178.573 176.600 -0.018 0.000 1.049 86 K CA 1.215 57.478 56.287 -0.040 0.000 0.931 86 K CB 0.077 32.547 32.500 -0.051 0.000 0.714 86 K HN -0.051 nan 8.250 nan 0.000 0.440 87 V N 1.788 121.696 119.914 -0.010 0.000 2.358 87 V HA -0.242 3.879 4.120 0.001 0.000 0.246 87 V C 2.331 178.435 176.094 0.015 0.000 1.047 87 V CA 1.488 63.789 62.300 0.002 0.000 1.035 87 V CB -0.431 31.390 31.823 -0.005 0.000 0.658 87 V HN 0.296 nan 8.190 nan 0.000 0.452 88 L N 0.319 121.550 121.223 0.013 0.000 2.046 88 L HA -0.170 4.171 4.340 0.001 0.000 0.208 88 L C 2.801 179.700 176.870 0.049 0.000 1.077 88 L CA 1.605 56.460 54.840 0.025 0.000 0.747 88 L CB -0.880 41.187 42.059 0.013 0.000 0.896 88 L HN 0.360 nan 8.230 nan 0.000 0.432 89 A N -0.164 122.679 122.820 0.038 0.000 1.883 89 A HA -0.167 4.153 4.320 0.001 0.000 0.217 89 A C 2.317 179.964 177.584 0.105 0.000 1.186 89 A CA 2.112 54.183 52.037 0.057 0.000 0.624 89 A CB -0.882 18.125 19.000 0.011 0.000 0.822 89 A HN 0.203 nan 8.150 nan 0.000 0.444 90 V N -0.247 119.714 119.914 0.079 0.000 2.323 90 V HA -0.178 3.942 4.120 0.001 0.000 0.244 90 V C 3.049 179.238 176.094 0.159 0.000 1.041 90 V CA 1.769 64.141 62.300 0.120 0.000 1.025 90 V CB -1.394 30.471 31.823 0.069 0.000 0.656 90 V HN 0.622 nan 8.190 nan 0.000 0.451 91 A N 0.107 122.988 122.820 0.102 0.000 1.873 91 A HA -0.194 4.127 4.320 0.001 0.000 0.218 91 A C 2.422 180.076 177.584 0.117 0.000 1.193 91 A CA 2.416 54.504 52.037 0.084 0.000 0.629 91 A CB -0.838 18.186 19.000 0.039 0.000 0.826 91 A HN 0.321 nan 8.150 nan 0.000 0.447 92 V N -1.454 118.545 119.914 0.142 0.000 2.261 92 V HA -0.285 3.835 4.120 0.001 0.000 0.246 92 V C 2.351 178.638 176.094 0.322 0.000 1.047 92 V CA 2.184 64.611 62.300 0.211 0.000 1.015 92 V CB -1.102 30.859 31.823 0.229 0.000 0.642 92 V HN 0.709 nan 8.190 nan 0.000 0.446 93 Y N 2.042 122.449 120.300 0.178 0.000 2.081 93 Y HA -0.307 4.243 4.550 0.000 0.000 0.280 93 Y C 2.569 178.557 175.900 0.146 0.000 1.163 93 Y CA 2.283 60.482 58.100 0.165 0.000 1.135 93 Y CB -0.477 38.044 38.460 0.100 0.000 0.970 93 Y HN 0.308 nan 8.280 nan 0.000 0.498 94 N N -0.544 118.245 118.700 0.147 0.000 2.104 94 N HA -0.250 4.491 4.740 0.001 0.000 0.190 94 N C 1.798 177.286 175.510 -0.038 0.000 1.024 94 N CA 1.797 54.859 53.050 0.020 0.000 0.853 94 N CB -0.969 37.582 38.487 0.107 0.000 1.008 94 N HN 0.590 nan 8.380 nan 0.000 0.424 95 H N -0.046 118.968 119.070 -0.094 0.000 2.289 95 H HA -0.133 4.423 4.556 0.001 0.000 0.296 95 H C 1.638 176.805 175.328 -0.268 0.000 1.091 95 H CA 1.964 57.888 56.048 -0.207 0.000 1.274 95 H CB -0.429 29.144 29.762 -0.315 0.000 1.364 95 H HN 0.308 nan 8.280 nan 0.000 0.490 96 Y N -0.230 119.985 120.300 -0.141 0.000 2.337 96 Y HA -0.063 4.488 4.550 0.001 0.000 0.293 96 Y C 2.563 178.312 175.900 -0.250 0.000 1.123 96 Y CA 1.048 59.023 58.100 -0.209 0.000 1.201 96 Y CB -0.029 38.373 38.460 -0.097 0.000 1.011 96 Y HN 0.130 nan 8.280 nan 0.000 0.545 97 K N 1.221 121.502 120.400 -0.198 0.000 2.103 97 K HA -0.211 4.109 4.320 0.001 0.000 0.207 97 K C 2.158 178.658 176.600 -0.167 0.000 1.048 97 K CA 1.442 57.565 56.287 -0.274 0.000 0.930 97 K CB -0.174 32.035 32.500 -0.484 0.000 0.716 97 K HN 0.183 nan 8.250 nan 0.000 0.444 98 R N 0.021 120.419 120.500 -0.171 0.000 2.066 98 R HA -0.043 4.298 4.340 0.001 0.000 0.232 98 R C 2.155 178.368 176.300 -0.145 0.000 1.131 98 R CA 1.452 57.466 56.100 -0.143 0.000 0.955 98 R CB -0.317 29.892 30.300 -0.151 0.000 0.851 98 R HN 0.214 nan 8.270 nan 0.000 0.432 99 L N 0.398 121.501 121.223 -0.200 0.000 2.042 99 L HA -0.170 4.171 4.340 0.001 0.000 0.210 99 L C 2.751 179.577 176.870 -0.072 0.000 1.076 99 L CA 1.567 56.316 54.840 -0.151 0.000 0.749 99 L CB -0.413 41.541 42.059 -0.175 0.000 0.893 99 L HN 0.244 nan 8.230 nan 0.000 0.432 100 R N -0.282 120.184 120.500 -0.057 0.000 2.075 100 R HA -0.151 4.189 4.340 0.001 0.000 0.232 100 R C 2.189 178.466 176.300 -0.037 0.000 1.126 100 R CA 1.475 57.553 56.100 -0.036 0.000 0.963 100 R CB -0.552 29.726 30.300 -0.037 0.000 0.858 100 R HN 0.418 nan 8.270 nan 0.000 0.435 101 N N 0.862 119.533 118.700 -0.047 0.000 2.135 101 N HA -0.079 4.661 4.740 0.001 0.000 0.186 101 N C 0.358 175.848 175.510 -0.033 0.000 1.027 101 N CA 1.771 54.799 53.050 -0.037 0.000 0.849 101 N CB 0.390 38.854 38.487 -0.039 0.000 1.002 101 N HN 0.256 nan 8.380 nan 0.000 0.425 102 G N 0.489 109.263 108.800 -0.044 0.000 2.312 102 G HA2 0.039 3.999 3.960 0.001 0.000 0.347 102 G HA3 0.039 3.999 3.960 0.001 0.000 0.347 102 G C -2.047 172.825 174.900 -0.046 0.000 1.564 102 G CA -0.244 44.833 45.100 -0.038 0.000 0.981 102 G HN 0.414 nan 8.290 nan 0.000 0.678 103 D N 0.119 120.494 120.400 -0.042 0.000 2.317 103 D HA 0.438 5.079 4.640 0.001 0.000 0.252 103 D C 1.157 177.441 176.300 -0.027 0.000 1.174 103 D CA 0.618 54.593 54.000 -0.042 0.000 0.866 103 D CB 0.843 41.621 40.800 -0.036 0.000 1.127 103 D HN 1.883 nan 8.370 nan 0.000 0.467 104 T N -0.187 114.351 114.554 -0.026 0.000 3.795 104 T HA -0.317 4.033 4.350 0.001 0.000 0.370 104 T C 1.048 175.740 174.700 -0.014 0.000 0.761 104 T CA 0.998 63.088 62.100 -0.017 0.000 1.923 104 T CB -2.337 66.524 68.868 -0.011 0.000 1.795 104 T HN 0.464 nan 8.240 nan 0.000 0.762 105 S N 0.462 116.152 115.700 -0.017 0.000 2.382 105 S HA -0.060 4.411 4.470 0.001 0.000 0.228 105 S C 1.044 175.638 174.600 -0.009 0.000 1.027 105 S CA 0.983 59.175 58.200 -0.013 0.000 0.991 105 S CB -0.369 62.822 63.200 -0.015 0.000 0.823 105 S HN 0.934 nan 8.310 nan 0.000 0.469 106 N N 0.391 119.086 118.700 -0.009 0.000 2.482 106 N HA 0.274 5.014 4.740 0.001 0.000 0.260 106 N C 1.193 176.700 175.510 -0.004 0.000 1.236 106 N CA 0.828 53.874 53.050 -0.005 0.000 0.938 106 N CB 0.811 39.295 38.487 -0.004 0.000 1.128 106 N HN 0.134 nan 8.380 nan 0.000 0.448 107 G N 1.531 110.329 108.800 -0.003 0.000 2.469 107 G HA2 -0.173 3.787 3.960 0.001 0.000 0.220 107 G HA3 -0.173 3.787 3.960 0.001 0.000 0.220 107 G C 0.268 175.166 174.900 -0.002 0.000 1.136 107 G CA 0.655 45.753 45.100 -0.002 0.000 0.759 107 G HN 0.468 nan 8.290 nan 0.000 0.562 108 V N 1.658 121.571 119.914 -0.002 0.000 2.585 108 V HA 0.441 4.561 4.120 0.001 0.000 0.296 108 V C 0.842 176.935 176.094 -0.003 0.000 1.035 108 V CA 0.045 62.344 62.300 -0.001 0.000 1.084 108 V CB 0.310 32.133 31.823 -0.000 0.000 0.953 108 V HN 0.655 nan 8.190 nan 0.000 0.483 109 E N 4.674 124.873 120.200 -0.002 0.000 2.415 109 E HA 0.336 4.686 4.350 0.001 0.000 0.263 109 E C -0.703 175.895 176.600 -0.003 0.000 0.995 109 E CA -0.254 56.144 56.400 -0.003 0.000 0.915 109 E CB 0.698 30.396 29.700 -0.003 0.000 0.951 109 E HN 0.597 nan 8.360 nan 0.000 0.449 110 L N 2.773 123.993 121.223 -0.005 0.000 2.356 110 L HA 0.739 5.079 4.340 0.001 0.000 0.277 110 L C 0.431 177.299 176.870 -0.003 0.000 0.996 110 L CA -0.433 54.404 54.840 -0.005 0.000 0.822 110 L CB 2.019 44.073 42.059 -0.009 0.000 1.256 110 L HN 0.566 nan 8.230 nan 0.000 0.413 111 G N 3.234 112.034 108.800 -0.001 0.000 2.343 111 G HA2 0.554 4.514 3.960 0.001 0.000 0.319 111 G HA3 0.554 4.514 3.960 0.001 0.000 0.319 111 G C -0.550 174.356 174.900 0.011 0.000 1.126 111 G CA -0.209 44.892 45.100 0.001 0.000 0.889 111 G HN 0.886 nan 8.290 nan 0.000 0.457 112 K N 0.975 121.388 120.400 0.023 0.000 2.448 112 K HA 0.464 4.784 4.320 0.001 0.000 0.278 112 K C 0.854 177.480 176.600 0.042 0.000 1.009 112 K CA 0.233 56.557 56.287 0.062 0.000 0.995 112 K CB 0.223 32.780 32.500 0.094 0.000 0.917 112 K HN 1.482 nan 8.250 nan 0.000 0.481 113 S N 2.397 118.132 115.700 0.060 0.000 2.404 113 S HA 0.352 4.823 4.470 0.001 0.000 0.309 113 S C -0.494 174.085 174.600 -0.034 0.000 1.076 113 S CA -0.959 57.246 58.200 0.009 0.000 1.095 113 S CB 0.108 63.320 63.200 0.020 0.000 0.972 113 S HN 0.596 nan 8.310 nan 0.000 0.484 114 N N 2.870 121.544 118.700 -0.044 0.000 2.473 114 N HA 0.504 5.245 4.740 0.001 0.000 0.291 114 N C -0.410 175.071 175.510 -0.049 0.000 1.083 114 N CA -0.586 52.437 53.050 -0.045 0.000 0.951 114 N CB 1.018 39.475 38.487 -0.051 0.000 1.164 114 N HN 0.653 nan 8.380 nan 0.000 0.480 115 I N 1.222 121.779 120.570 -0.021 0.000 2.428 115 I HA 0.291 4.461 4.170 0.001 0.000 0.296 115 I C -0.368 175.751 176.117 0.004 0.000 0.985 115 I CA -0.982 60.313 61.300 -0.008 0.000 1.260 115 I CB 1.329 39.340 38.000 0.018 0.000 1.389 115 I HN 0.171 nan 8.210 nan 0.000 0.484 116 L N 7.578 128.790 121.223 -0.019 0.000 2.353 116 L HA 0.473 4.814 4.340 0.001 0.000 0.270 116 L C -1.042 175.830 176.870 0.002 0.000 1.003 116 L CA -0.158 54.673 54.840 -0.016 0.000 0.862 116 L CB 0.892 42.895 42.059 -0.093 0.000 1.221 116 L HN 0.452 nan 8.230 nan 0.000 0.430 117 L N 6.116 127.389 121.223 0.082 0.000 2.319 117 L HA 0.411 4.751 4.340 0.001 0.000 0.280 117 L C -0.386 176.532 176.870 0.081 0.000 1.099 117 L CA -0.008 54.886 54.840 0.088 0.000 0.828 117 L CB 0.848 43.005 42.059 0.163 0.000 1.150 117 L HN 0.575 nan 8.230 nan 0.000 0.442 118 I N 3.411 123.988 120.570 0.012 0.000 2.382 118 I HA 0.616 4.786 4.170 0.001 0.000 0.285 118 I C 0.290 176.429 176.117 0.037 0.000 1.007 118 I CA -0.257 61.041 61.300 -0.002 0.000 1.142 118 I CB 1.644 39.536 38.000 -0.180 0.000 1.289 118 I HN 0.658 nan 8.210 nan 0.000 0.453 119 G N 5.911 114.766 108.800 0.093 0.000 2.667 119 G HA2 0.542 4.503 3.960 0.001 0.000 0.294 119 G HA3 0.542 4.503 3.960 0.001 0.000 0.294 119 G C -3.302 171.651 174.900 0.088 0.000 1.467 119 G CA -1.065 44.078 45.100 0.072 0.000 0.852 119 G HN 0.163 nan 8.290 nan 0.000 0.521 120 P HA 0.208 nan 4.420 nan 0.000 0.269 120 P C 0.548 177.886 177.300 0.064 0.000 1.217 120 P CA 0.095 63.233 63.100 0.065 0.000 0.783 120 P CB 0.326 32.055 31.700 0.048 0.000 0.898 121 T N 1.254 115.844 114.554 0.059 0.000 2.934 121 T HA 0.304 4.654 4.350 0.001 0.000 0.306 121 T C 1.206 175.934 174.700 0.047 0.000 1.042 121 T CA 1.333 63.468 62.100 0.057 0.000 1.145 121 T CB -0.571 68.326 68.868 0.049 0.000 0.982 121 T HN 0.848 nan 8.240 nan 0.000 0.544 122 G N 2.032 110.861 108.800 0.048 0.000 2.225 122 G HA2 -0.280 3.680 3.960 0.001 0.000 0.264 122 G HA3 -0.280 3.680 3.960 0.001 0.000 0.264 122 G C 0.894 175.812 174.900 0.029 0.000 1.060 122 G CA 0.472 45.594 45.100 0.036 0.000 0.833 122 G HN 0.799 nan 8.290 nan 0.000 0.498 123 S N -1.197 114.523 115.700 0.033 0.000 2.483 123 S HA 0.443 4.913 4.470 0.001 0.000 0.221 123 S C 1.999 176.608 174.600 0.015 0.000 1.030 123 S CA 1.713 59.928 58.200 0.025 0.000 0.925 123 S CB 0.006 63.227 63.200 0.034 0.000 0.795 123 S HN 2.268 nan 8.310 nan 0.000 0.511 124 G N 1.026 109.834 108.800 0.012 0.000 2.273 124 G HA2 -0.139 3.821 3.960 0.001 0.000 0.162 124 G HA3 -0.139 3.821 3.960 0.001 0.000 0.162 124 G C 0.714 175.592 174.900 -0.037 0.000 1.006 124 G CA 0.222 45.316 45.100 -0.011 0.000 0.704 124 G HN 0.435 nan 8.290 nan 0.000 0.487 125 K N 0.273 120.668 120.400 -0.009 0.000 2.000 125 K HA -0.140 4.180 4.320 0.001 0.000 0.218 125 K C 2.470 178.933 176.600 -0.229 0.000 1.053 125 K CA 2.154 58.427 56.287 -0.024 0.000 0.946 125 K CB -0.658 31.918 32.500 0.126 0.000 0.723 125 K HN 0.283 nan 8.250 nan 0.000 0.446 126 T N 2.230 116.646 114.554 -0.230 0.000 2.684 126 T HA -0.157 4.194 4.350 0.001 0.000 0.267 126 T C 1.835 176.327 174.700 -0.347 0.000 1.036 126 T CA 1.293 63.138 62.100 -0.425 0.000 1.148 126 T CB -0.332 68.483 68.868 -0.087 0.000 0.863 126 T HN 0.081 nan 8.240 nan 0.000 0.436 127 L N 0.964 122.068 121.223 -0.198 0.000 2.012 127 L HA 0.002 4.343 4.340 0.001 0.000 0.210 127 L C 2.225 178.957 176.870 -0.229 0.000 1.073 127 L CA 1.538 56.272 54.840 -0.177 0.000 0.748 127 L CB -0.886 41.126 42.059 -0.079 0.000 0.891 127 L HN 0.260 nan 8.230 nan 0.000 0.431 128 L N -0.868 120.240 121.223 -0.191 0.000 2.079 128 L HA -0.239 4.102 4.340 0.001 0.000 0.210 128 L C 2.612 179.342 176.870 -0.234 0.000 1.081 128 L CA 1.318 56.058 54.840 -0.168 0.000 0.752 128 L CB -0.855 41.141 42.059 -0.104 0.000 0.896 128 L HN 0.399 nan 8.230 nan 0.000 0.433 129 A N -0.243 122.381 122.820 -0.328 0.000 1.873 129 A HA -0.197 4.123 4.320 0.001 0.000 0.215 129 A C 2.166 179.382 177.584 -0.613 0.000 1.186 129 A CA 1.523 53.368 52.037 -0.321 0.000 0.616 129 A CB -0.398 18.400 19.000 -0.337 0.000 0.823 129 A HN 0.446 nan 8.150 nan 0.000 0.442 130 E N -0.680 119.004 120.200 -0.859 0.000 2.077 130 E HA -0.131 4.219 4.350 0.001 0.000 0.193 130 E C 2.071 178.283 176.600 -0.646 0.000 0.989 130 E CA 1.625 57.369 56.400 -1.092 0.000 0.800 130 E CB -0.368 28.897 29.700 -0.725 0.000 0.746 130 E HN 0.598 nan 8.360 nan 0.000 0.452 131 T N 1.838 116.103 114.554 -0.482 0.000 2.746 131 T HA -0.126 4.224 4.350 0.001 0.000 0.267 131 T C 2.008 176.508 174.700 -0.334 0.000 1.039 131 T CA 0.763 62.587 62.100 -0.459 0.000 1.142 131 T CB -0.243 68.382 68.868 -0.405 0.000 0.866 131 T HN 0.074 nan 8.240 nan 0.000 0.444 132 L N 0.803 121.876 121.223 -0.250 0.000 2.013 132 L HA -0.198 4.143 4.340 0.001 0.000 0.212 132 L C 3.051 179.840 176.870 -0.135 0.000 1.073 132 L CA 1.535 56.290 54.840 -0.141 0.000 0.753 132 L CB -0.691 41.329 42.059 -0.066 0.000 0.890 132 L HN 0.272 nan 8.230 nan 0.000 0.432 133 A N -0.103 122.616 122.820 -0.168 0.000 1.930 133 A HA -0.190 4.130 4.320 0.001 0.000 0.217 133 A C 2.338 179.839 177.584 -0.139 0.000 1.175 133 A CA 1.442 53.422 52.037 -0.096 0.000 0.627 133 A CB -0.433 18.547 19.000 -0.034 0.000 0.815 133 A HN 0.349 nan 8.150 nan 0.000 0.443 134 R N -0.353 120.020 120.500 -0.212 0.000 2.092 134 R HA 0.018 4.359 4.340 0.001 0.000 0.231 134 R C 1.919 178.111 176.300 -0.180 0.000 1.119 134 R CA 1.318 57.301 56.100 -0.194 0.000 0.970 134 R CB -0.473 29.669 30.300 -0.262 0.000 0.864 134 R HN 0.520 nan 8.270 nan 0.000 0.440 135 L N 0.334 121.429 121.223 -0.213 0.000 2.141 135 L HA -0.117 4.223 4.340 0.001 0.000 0.209 135 L C 1.821 178.556 176.870 -0.225 0.000 1.094 135 L CA 1.066 55.756 54.840 -0.251 0.000 0.763 135 L CB -0.289 41.604 42.059 -0.278 0.000 0.908 135 L HN 0.176 nan 8.230 nan 0.000 0.437 136 L N -0.778 120.327 121.223 -0.196 0.000 2.607 136 L HA 0.091 4.432 4.340 0.001 0.000 0.228 136 L C 0.253 177.009 176.870 -0.190 0.000 1.123 136 L CA -0.130 54.574 54.840 -0.227 0.000 0.890 136 L CB -0.252 41.614 42.059 -0.322 0.000 1.103 136 L HN 0.182 nan 8.230 nan 0.000 0.468 137 D N 0.798 121.115 120.400 -0.138 0.000 2.697 137 D HA -0.172 4.469 4.640 0.001 0.000 0.238 137 D C -0.853 175.399 176.300 -0.081 0.000 1.152 137 D CA 0.333 54.276 54.000 -0.096 0.000 0.666 137 D CB -0.767 39.982 40.800 -0.085 0.000 1.037 137 D HN -0.015 nan 8.370 nan 0.000 0.423 138 V N 1.630 121.506 119.914 -0.064 0.000 2.604 138 V HA 0.569 4.689 4.120 0.001 0.000 0.305 138 V C -1.772 174.344 176.094 0.037 0.000 1.043 138 V CA -1.442 60.848 62.300 -0.017 0.000 0.888 138 V CB 2.120 33.941 31.823 -0.004 0.000 0.995 138 V HN 0.125 nan 8.190 nan 0.000 0.429 139 P HA 0.058 nan 4.420 nan 0.000 0.261 139 P C -1.082 176.277 177.300 0.099 0.000 1.183 139 P CA 0.383 63.509 63.100 0.043 0.000 0.761 139 P CB 0.212 31.909 31.700 -0.005 0.000 0.785 140 F N 3.573 123.494 119.950 -0.049 0.000 2.540 140 F HA 0.554 5.081 4.527 0.001 0.000 0.317 140 F C -0.613 175.163 175.800 -0.039 0.000 1.104 140 F CA -0.090 57.883 58.000 -0.046 0.000 0.913 140 F CB 2.009 40.981 39.000 -0.047 0.000 1.170 140 F HN 0.333 nan 8.300 nan 0.000 0.450 141 T N 4.335 118.357 114.554 -0.887 0.000 2.912 141 T HA 0.507 4.858 4.350 0.001 0.000 0.299 141 T C -0.895 173.296 174.700 -0.847 0.000 1.052 141 T CA -0.869 60.843 62.100 -0.646 0.000 0.996 141 T CB 1.789 70.463 68.868 -0.323 0.000 1.070 141 T HN 0.841 nan 8.240 nan 0.000 0.465 142 M N 2.155 121.506 119.600 -0.415 0.000 2.436 142 M HA 0.743 5.223 4.480 0.001 0.000 0.331 142 M C -1.015 175.236 176.300 -0.081 0.000 1.135 142 M CA -0.654 54.546 55.300 -0.166 0.000 0.987 142 M CB 1.513 34.180 32.600 0.111 0.000 1.687 142 M HN 1.073 nan 8.290 nan 0.000 0.445 143 A N 2.541 125.325 122.820 -0.060 0.000 2.485 143 A HA 0.700 5.021 4.320 0.001 0.000 0.292 143 A C -1.908 175.646 177.584 -0.050 0.000 1.147 143 A CA -0.606 51.402 52.037 -0.047 0.000 0.750 143 A CB 1.761 20.733 19.000 -0.046 0.000 1.331 143 A HN 0.718 nan 8.150 nan 0.000 0.419 144 D N -0.197 120.181 120.400 -0.037 0.000 2.492 144 D HA 0.597 5.237 4.640 0.001 0.000 0.248 144 D C 0.884 177.158 176.300 -0.042 0.000 1.101 144 D CA 0.291 54.267 54.000 -0.040 0.000 0.840 144 D CB 1.807 42.599 40.800 -0.013 0.000 1.209 144 D HN 0.590 nan 8.370 nan 0.000 0.524 145 A N 2.639 125.426 122.820 -0.055 0.000 1.948 145 A HA -0.201 4.120 4.320 0.001 0.000 0.220 145 A C 1.952 179.508 177.584 -0.046 0.000 1.177 145 A CA 2.533 54.539 52.037 -0.052 0.000 0.636 145 A CB -0.922 18.045 19.000 -0.055 0.000 0.815 145 A HN 0.694 nan 8.150 nan 0.000 0.449 146 T N -4.437 110.095 114.554 -0.038 0.000 2.942 146 T HA -0.094 4.256 4.350 0.001 0.000 0.265 146 T C 1.874 176.561 174.700 -0.022 0.000 1.062 146 T CA 1.900 63.982 62.100 -0.031 0.000 1.139 146 T CB -0.788 68.065 68.868 -0.025 0.000 0.883 146 T HN 0.354 nan 8.240 nan 0.000 0.468 147 T N 0.880 115.424 114.554 -0.018 0.000 2.821 147 T HA 0.023 4.374 4.350 0.001 0.000 0.267 147 T C 1.576 176.269 174.700 -0.012 0.000 1.046 147 T CA 1.020 63.114 62.100 -0.011 0.000 1.139 147 T CB -0.461 68.403 68.868 -0.008 0.000 0.871 147 T HN 0.269 nan 8.240 nan 0.000 0.454 148 L N 0.914 122.125 121.223 -0.019 0.000 2.567 148 L HA 0.415 4.755 4.340 0.001 0.000 0.225 148 L C 2.558 179.413 176.870 -0.025 0.000 1.119 148 L CA 1.624 56.453 54.840 -0.018 0.000 0.871 148 L CB -1.134 40.912 42.059 -0.022 0.000 1.036 148 L HN 0.424 nan 8.230 nan 0.000 0.459 149 T N -0.756 113.779 114.554 -0.031 0.000 2.684 149 T HA -0.024 4.326 4.350 0.001 0.000 0.267 149 T C 0.912 175.594 174.700 -0.029 0.000 1.036 149 T CA 2.017 64.094 62.100 -0.039 0.000 1.148 149 T CB -0.625 68.219 68.868 -0.041 0.000 0.863 149 T HN 0.416 nan 8.240 nan 0.000 0.436 150 E N -0.188 120.001 120.200 -0.017 0.000 2.218 150 E HA 0.767 5.117 4.350 0.001 0.000 0.263 150 E C -0.727 175.877 176.600 0.006 0.000 0.879 150 E CA -0.569 55.825 56.400 -0.009 0.000 0.762 150 E CB 1.217 30.910 29.700 -0.012 0.000 1.166 150 E HN 1.267 nan 8.360 nan 0.000 0.415 151 A N 0.719 123.549 122.820 0.016 0.000 2.574 151 A HA 0.802 5.122 4.320 0.001 0.000 0.297 151 A C 1.175 178.786 177.584 0.045 0.000 1.062 151 A CA 0.105 52.168 52.037 0.044 0.000 0.686 151 A CB 1.450 20.489 19.000 0.066 0.000 1.285 151 A HN 1.226 nan 8.150 nan 0.000 0.403 152 G N -0.294 108.536 108.800 0.050 0.000 2.418 152 G HA2 -0.117 3.844 3.960 0.001 0.000 0.217 152 G HA3 -0.117 3.844 3.960 0.001 0.000 0.217 152 G C 0.993 175.867 174.900 -0.043 0.000 1.158 152 G CA 1.559 46.650 45.100 -0.015 0.000 0.771 152 G HN 0.704 nan 8.290 nan 0.000 0.545 153 Y N 0.346 120.640 120.300 -0.009 0.000 2.352 153 Y HA 0.246 4.796 4.550 0.001 0.000 0.292 153 Y C 2.301 178.195 175.900 -0.011 0.000 1.136 153 Y CA 0.925 59.020 58.100 -0.008 0.000 1.227 153 Y CB -0.178 38.278 38.460 -0.005 0.000 0.991 153 Y HN 0.371 nan 8.280 nan 0.000 0.545 154 V N -0.669 119.321 119.914 0.127 0.000 0.690 154 V HA -0.381 3.739 4.120 0.001 0.000 0.092 154 V C 1.633 177.761 176.094 0.057 0.000 0.777 154 V CA 1.397 63.734 62.300 0.061 0.000 3.098 154 V CB -1.709 30.133 31.823 0.032 0.000 0.187 154 V HN 0.238 nan 8.190 nan 0.000 0.081 155 G N -0.961 107.859 108.800 0.033 0.000 2.509 155 G HA2 0.299 4.260 3.960 0.001 0.000 0.218 155 G HA3 0.299 4.260 3.960 0.001 0.000 0.218 155 G C 1.331 176.248 174.900 0.029 0.000 1.124 155 G CA 2.743 47.854 45.100 0.018 0.000 0.776 155 G HN 2.351 nan 8.290 nan 0.000 0.547 156 E N 1.308 121.543 120.200 0.059 0.000 2.130 156 E HA -0.245 4.105 4.350 0.001 0.000 0.196 156 E C 2.004 178.612 176.600 0.014 0.000 0.998 156 E CA 1.712 58.148 56.400 0.059 0.000 0.806 156 E CB -0.717 29.065 29.700 0.136 0.000 0.738 156 E HN 0.476 nan 8.360 nan 0.000 0.459 157 D N 0.480 120.887 120.400 0.012 0.000 2.123 157 D HA -0.171 4.470 4.640 0.001 0.000 0.196 157 D C 2.205 178.490 176.300 -0.025 0.000 0.992 157 D CA 2.774 56.751 54.000 -0.038 0.000 0.833 157 D CB -0.463 40.327 40.800 -0.016 0.000 0.954 157 D HN 0.581 nan 8.370 nan 0.000 0.455 158 V N -0.583 119.328 119.914 -0.005 0.000 2.439 158 V HA -0.233 3.888 4.120 0.001 0.000 0.253 158 V C 2.340 178.441 176.094 0.011 0.000 1.074 158 V CA 3.048 65.350 62.300 0.003 0.000 1.076 158 V CB -1.671 30.155 31.823 0.006 0.000 0.664 158 V HN 0.325 nan 8.190 nan 0.000 0.461 159 E N 0.969 121.172 120.200 0.006 0.000 2.150 159 E HA -0.211 4.140 4.350 0.001 0.000 0.193 159 E C 2.089 178.687 176.600 -0.003 0.000 0.985 159 E CA 2.103 58.509 56.400 0.011 0.000 0.814 159 E CB -1.933 27.773 29.700 0.010 0.000 0.752 159 E HN 1.055 nan 8.360 nan 0.000 0.466 160 N N 1.224 119.910 118.700 -0.024 0.000 2.272 160 N HA -0.080 4.661 4.740 0.001 0.000 0.185 160 N C 2.170 177.659 175.510 -0.035 0.000 1.014 160 N CA 1.913 54.941 53.050 -0.037 0.000 0.870 160 N CB -0.928 37.521 38.487 -0.063 0.000 0.975 160 N HN 0.870 nan 8.380 nan 0.000 0.433 161 I N -2.670 117.884 120.570 -0.026 0.000 2.493 161 I HA -0.070 4.101 4.170 0.001 0.000 0.254 161 I C 2.015 178.104 176.117 -0.047 0.000 1.160 161 I CA 1.145 62.423 61.300 -0.037 0.000 1.445 161 I CB -0.316 37.673 38.000 -0.019 0.000 1.086 161 I HN 0.289 nan 8.210 nan 0.000 0.433 162 I N 1.195 121.752 120.570 -0.021 0.000 2.315 162 I HA -0.245 3.925 4.170 0.001 0.000 0.248 162 I C 2.730 178.812 176.117 -0.059 0.000 1.117 162 I CA 1.312 62.596 61.300 -0.027 0.000 1.404 162 I CB -0.463 37.544 38.000 0.011 0.000 1.071 162 I HN 0.320 nan 8.210 nan 0.000 0.419 163 Q N 1.917 121.691 119.800 -0.045 0.000 2.084 163 Q HA -0.212 4.129 4.340 0.001 0.000 0.202 163 Q C 1.993 177.921 176.000 -0.120 0.000 0.978 163 Q CA 1.831 57.601 55.803 -0.055 0.000 0.844 163 Q CB -0.100 28.633 28.738 -0.007 0.000 0.898 163 Q HN 0.387 nan 8.270 nan 0.000 0.426 164 K N -0.132 120.210 120.400 -0.097 0.000 2.097 164 K HA -0.106 4.214 4.320 0.001 0.000 0.206 164 K C 2.105 178.616 176.600 -0.149 0.000 1.049 164 K CA 1.280 57.502 56.287 -0.109 0.000 0.933 164 K CB -0.293 32.155 32.500 -0.086 0.000 0.717 164 K HN 0.251 nan 8.250 nan 0.000 0.442 165 L N 1.097 122.230 121.223 -0.149 0.000 2.141 165 L HA -0.116 4.224 4.340 0.001 0.000 0.209 165 L C 2.007 178.761 176.870 -0.194 0.000 1.094 165 L CA 0.881 55.628 54.840 -0.156 0.000 0.763 165 L CB 0.015 41.990 42.059 -0.139 0.000 0.908 165 L HN 0.211 nan 8.230 nan 0.000 0.437 166 L N -0.567 120.493 121.223 -0.272 0.000 2.156 166 L HA -0.198 4.143 4.340 0.001 0.000 0.208 166 L C 2.700 179.115 176.870 -0.759 0.000 1.095 166 L CA 1.175 55.733 54.840 -0.470 0.000 0.770 166 L CB -0.392 41.356 42.059 -0.518 0.000 0.914 166 L HN 0.480 nan 8.230 nan 0.000 0.439 167 Q N 0.240 119.684 119.800 -0.593 0.000 2.020 167 Q HA -0.218 4.123 4.340 0.001 0.000 0.202 167 Q C 1.837 177.717 176.000 -0.200 0.000 0.982 167 Q CA 1.190 56.750 55.803 -0.404 0.000 0.838 167 Q CB -0.239 28.401 28.738 -0.164 0.000 0.899 167 Q HN 0.286 nan 8.270 nan 0.000 0.423 168 K N 0.222 120.532 120.400 -0.149 0.000 2.209 168 K HA -0.102 4.219 4.320 0.001 0.000 0.204 168 K C 1.995 178.552 176.600 -0.071 0.000 1.048 168 K CA 1.126 57.367 56.287 -0.075 0.000 0.940 168 K CB -0.424 32.044 32.500 -0.053 0.000 0.729 168 K HN 0.350 nan 8.250 nan 0.000 0.451 169 C N 1.304 120.531 119.300 -0.122 0.000 2.618 169 C HA 0.021 4.481 4.460 0.001 0.000 0.264 169 C C -0.244 174.718 174.990 -0.047 0.000 1.334 169 C CA -0.003 58.965 59.018 -0.082 0.000 1.731 169 C CB -1.096 26.584 27.740 -0.100 0.000 1.852 169 C HN 0.523 nan 8.230 nan 0.000 0.566 170 D N -1.625 118.749 120.400 -0.043 0.000 3.068 170 D HA -0.223 4.418 4.640 0.001 0.000 0.218 170 D C 0.319 176.744 176.300 0.209 0.000 1.145 170 D CA 1.291 55.345 54.000 0.089 0.000 0.896 170 D CB -2.058 38.784 40.800 0.071 0.000 1.105 170 D HN 0.672 nan 8.370 nan 0.000 0.423 171 Y N -2.079 118.222 120.300 0.001 0.000 4.032 171 Y HA -0.263 4.288 4.550 0.001 0.000 0.230 171 Y C -0.033 175.869 175.900 0.003 0.000 1.202 171 Y CA 0.681 58.782 58.100 0.001 0.000 1.878 171 Y CB -1.396 37.065 38.460 0.001 0.000 1.586 171 Y HN 0.120 nan 8.280 nan 0.000 0.673 172 D N 0.191 120.638 120.400 0.078 0.000 2.339 172 D HA 0.287 4.927 4.640 0.001 0.000 0.241 172 D C 1.263 177.585 176.300 0.036 0.000 1.183 172 D CA -0.044 53.989 54.000 0.055 0.000 0.859 172 D CB 1.642 42.462 40.800 0.034 0.000 1.067 172 D HN 0.071 nan 8.370 nan 0.000 0.484 173 V N 3.475 123.417 119.914 0.045 0.000 2.252 173 V HA -0.372 3.748 4.120 0.001 0.000 0.249 173 V C 2.870 178.979 176.094 0.025 0.000 1.056 173 V CA 2.939 65.260 62.300 0.035 0.000 1.022 173 V CB -0.846 31.000 31.823 0.037 0.000 0.641 173 V HN 0.734 nan 8.190 nan 0.000 0.445 174 Q N -0.299 119.515 119.800 0.024 0.000 2.050 174 Q HA -0.292 4.048 4.340 0.001 0.000 0.202 174 Q C 2.196 178.210 176.000 0.024 0.000 0.980 174 Q CA 2.192 58.009 55.803 0.022 0.000 0.840 174 Q CB -0.707 28.042 28.738 0.019 0.000 0.898 174 Q HN 0.720 nan 8.270 nan 0.000 0.424 175 K N -0.072 120.339 120.400 0.018 0.000 2.147 175 K HA 0.078 4.399 4.320 0.001 0.000 0.205 175 K C 2.464 179.073 176.600 0.015 0.000 1.049 175 K CA 0.862 57.159 56.287 0.016 0.000 0.936 175 K CB -0.164 32.340 32.500 0.006 0.000 0.722 175 K HN 0.491 nan 8.250 nan 0.000 0.446 176 A N 1.518 124.339 122.820 0.002 0.000 1.969 176 A HA -0.172 4.148 4.320 0.001 0.000 0.218 176 A C 2.060 179.647 177.584 0.005 0.000 1.169 176 A CA 1.052 53.080 52.037 -0.014 0.000 0.635 176 A CB -0.228 18.754 19.000 -0.029 0.000 0.810 176 A HN 0.211 nan 8.150 nan 0.000 0.445 177 Q N 0.066 119.881 119.800 0.025 0.000 2.061 177 Q HA -0.216 4.125 4.340 0.001 0.000 0.204 177 Q C 2.082 178.124 176.000 0.070 0.000 0.984 177 Q CA 1.829 57.656 55.803 0.041 0.000 0.846 177 Q CB -0.396 28.364 28.738 0.037 0.000 0.902 177 Q HN 0.726 nan 8.270 nan 0.000 0.421 178 R N 0.549 121.110 120.500 0.103 0.000 2.237 178 R HA 0.023 4.364 4.340 0.001 0.000 0.219 178 R C 1.304 177.747 176.300 0.238 0.000 1.080 178 R CA 0.464 56.703 56.100 0.231 0.000 0.995 178 R CB -0.563 29.859 30.300 0.204 0.000 0.875 178 R HN 0.133 nan 8.270 nan 0.000 0.462 179 G N 1.085 109.941 108.800 0.092 0.000 2.647 179 G HA2 0.307 4.268 3.960 0.001 0.000 0.234 179 G HA3 0.307 4.268 3.960 0.001 0.000 0.234 179 G C -0.268 174.626 174.900 -0.010 0.000 1.252 179 G CA 0.089 45.209 45.100 0.035 0.000 0.846 179 G HN 0.230 nan 8.290 nan 0.000 0.589 180 I N 0.308 120.877 120.570 -0.003 0.000 2.474 180 I HA 0.698 4.868 4.170 0.001 0.000 0.294 180 I C -0.168 175.820 176.117 -0.214 0.000 1.005 180 I CA -1.114 60.158 61.300 -0.048 0.000 1.113 180 I CB 1.770 39.880 38.000 0.184 0.000 1.289 180 I HN 0.538 nan 8.210 nan 0.000 0.436 181 V N 5.466 125.161 119.914 -0.365 0.000 2.444 181 V HA 0.450 4.570 4.120 0.001 0.000 0.294 181 V C -0.890 175.133 176.094 -0.118 0.000 1.022 181 V CA -0.794 61.266 62.300 -0.399 0.000 0.850 181 V CB 1.189 32.657 31.823 -0.591 0.000 0.992 181 V HN 0.851 nan 8.190 nan 0.000 0.426 182 Y N 6.376 126.535 120.300 -0.235 0.000 2.342 182 Y HA 0.633 5.183 4.550 0.001 0.000 0.338 182 Y C -0.403 175.505 175.900 0.014 0.000 0.965 182 Y CA -1.254 56.845 58.100 -0.001 0.000 1.159 182 Y CB 1.040 39.613 38.460 0.188 0.000 1.157 182 Y HN 0.459 nan 8.280 nan 0.000 0.486 183 I N 5.934 126.244 120.570 -0.434 0.000 2.321 183 I HA 0.226 4.396 4.170 0.001 0.000 0.291 183 I C -0.236 175.514 176.117 -0.611 0.000 0.998 183 I CA -0.581 60.504 61.300 -0.359 0.000 1.227 183 I CB 1.027 38.979 38.000 -0.080 0.000 1.368 183 I HN 0.603 nan 8.210 nan 0.000 0.466 184 D N 4.471 124.605 120.400 -0.444 0.000 2.277 184 D HA 0.275 4.915 4.640 0.001 0.000 0.250 184 D C -0.007 176.223 176.300 -0.117 0.000 1.032 184 D CA 0.097 53.922 54.000 -0.292 0.000 0.947 184 D CB 1.139 41.896 40.800 -0.073 0.000 1.159 184 D HN 0.476 nan 8.370 nan 0.000 0.460 185 Q N 1.055 120.818 119.800 -0.062 0.000 2.468 185 Q HA -0.172 4.168 4.340 0.001 0.000 0.289 185 Q C 0.905 176.854 176.000 -0.085 0.000 1.299 185 Q CA -0.078 55.685 55.803 -0.066 0.000 0.838 185 Q CB -0.669 28.042 28.738 -0.044 0.000 1.195 185 Q HN 0.540 nan 8.270 nan 0.000 0.456 186 I N 0.660 121.192 120.570 -0.063 0.000 2.315 186 I HA -0.204 3.966 4.170 0.001 0.000 0.248 186 I C 2.101 178.157 176.117 -0.101 0.000 1.117 186 I CA 2.012 63.311 61.300 -0.002 0.000 1.404 186 I CB -0.887 37.220 38.000 0.178 0.000 1.071 186 I HN 0.479 nan 8.210 nan 0.000 0.419 187 D N 0.902 121.034 120.400 -0.447 0.000 2.311 187 D HA -0.213 4.428 4.640 0.001 0.000 0.212 187 D C 1.703 177.911 176.300 -0.153 0.000 0.972 187 D CA 0.961 54.508 54.000 -0.756 0.000 0.887 187 D CB -0.370 39.496 40.800 -1.556 0.000 0.915 187 D HN 0.216 nan 8.370 nan 0.000 0.497 188 K N 0.496 120.819 120.400 -0.128 0.000 2.076 188 K HA 0.072 4.392 4.320 0.001 0.000 0.204 188 K C 2.339 178.910 176.600 -0.049 0.000 1.051 188 K CA 0.219 56.467 56.287 -0.066 0.000 0.949 188 K CB -0.514 31.948 32.500 -0.063 0.000 0.726 188 K HN 0.337 nan 8.250 nan 0.000 0.443 189 I N 1.025 121.563 120.570 -0.053 0.000 2.226 189 I HA -0.161 4.010 4.170 0.001 0.000 0.245 189 I C 0.870 176.959 176.117 -0.047 0.000 1.100 189 I CA 0.586 61.849 61.300 -0.062 0.000 1.374 189 I CB -0.030 37.912 38.000 -0.096 0.000 1.057 189 I HN -0.057 nan 8.210 nan 0.000 0.413 190 S N 2.250 117.950 115.700 -0.000 0.000 2.546 190 S HA 0.004 4.475 4.470 0.001 0.000 0.290 190 S C 0.784 175.358 174.600 -0.042 0.000 1.290 190 S CA -0.620 57.600 58.200 0.033 0.000 1.069 190 S CB 0.162 63.488 63.200 0.211 0.000 0.846 190 S HN 0.484 nan 8.310 nan 0.000 0.495 203 S N 1.370 117.047 115.700 -0.037 0.000 2.440 203 S HA -0.036 4.434 4.470 0.001 0.000 0.238 203 S C 1.981 176.554 174.600 -0.045 0.000 1.010 203 S CA 2.279 60.457 58.200 -0.037 0.000 0.972 203 S CB -0.405 62.776 63.200 -0.031 0.000 0.774 203 S HN 0.778 nan 8.310 nan 0.000 0.501 204 G N 0.617 109.387 108.800 -0.049 0.000 2.421 204 G HA2 0.043 4.004 3.960 0.001 0.000 0.216 204 G HA3 0.043 4.004 3.960 0.001 0.000 0.216 204 G C 1.503 176.353 174.900 -0.082 0.000 1.171 204 G CA 1.626 46.690 45.100 -0.060 0.000 0.775 204 G HN 0.730 nan 8.290 nan 0.000 0.543 205 E N 0.729 120.881 120.200 -0.080 0.000 2.333 205 E HA 0.000 4.351 4.350 0.001 0.000 0.200 205 E C 2.538 179.073 176.600 -0.108 0.000 1.010 205 E CA 1.641 57.980 56.400 -0.101 0.000 0.841 205 E CB -1.150 28.510 29.700 -0.067 0.000 0.757 205 E HN 0.489 nan 8.360 nan 0.000 0.508 206 G N 0.172 108.924 108.800 -0.079 0.000 2.422 206 G HA2 -0.088 3.872 3.960 0.001 0.000 0.218 206 G HA3 -0.088 3.872 3.960 0.001 0.000 0.218 206 G C 1.883 176.732 174.900 -0.085 0.000 1.140 206 G CA 1.010 46.069 45.100 -0.069 0.000 0.775 206 G HN 0.491 nan 8.290 nan 0.000 0.545 207 V N 0.627 120.483 119.914 -0.095 0.000 2.490 207 V HA -0.261 3.860 4.120 0.001 0.000 0.250 207 V C 2.846 178.839 176.094 -0.168 0.000 1.061 207 V CA 2.043 64.281 62.300 -0.104 0.000 1.064 207 V CB -0.576 31.192 31.823 -0.092 0.000 0.670 207 V HN 0.454 nan 8.190 nan 0.000 0.461 208 Q N -0.338 119.310 119.800 -0.253 0.000 2.096 208 Q HA -0.324 4.017 4.340 0.001 0.000 0.204 208 Q C 2.355 178.185 176.000 -0.283 0.000 0.982 208 Q CA 2.069 57.592 55.803 -0.465 0.000 0.850 208 Q CB -0.240 28.149 28.738 -0.582 0.000 0.901 208 Q HN 0.624 nan 8.270 nan 0.000 0.422 209 Q N 0.667 120.376 119.800 -0.153 0.000 2.084 209 Q HA -0.139 4.201 4.340 0.001 0.000 0.202 209 Q C 1.889 177.856 176.000 -0.056 0.000 0.978 209 Q CA 1.851 57.612 55.803 -0.070 0.000 0.844 209 Q CB -0.381 28.328 28.738 -0.047 0.000 0.898 209 Q HN 0.369 nan 8.270 nan 0.000 0.426 210 A N -0.246 122.535 122.820 -0.065 0.000 1.972 210 A HA -0.103 4.217 4.320 0.001 0.000 0.219 210 A C 1.939 179.493 177.584 -0.049 0.000 1.169 210 A CA 1.348 53.358 52.037 -0.045 0.000 0.635 210 A CB -0.580 18.397 19.000 -0.038 0.000 0.810 210 A HN 0.452 nan 8.150 nan 0.000 0.446 211 L N -0.927 120.250 121.223 -0.076 0.000 2.270 211 L HA 0.125 4.465 4.340 0.001 0.000 0.210 211 L C 2.124 178.975 176.870 -0.032 0.000 1.104 211 L CA 1.200 56.005 54.840 -0.059 0.000 0.804 211 L CB -0.316 41.688 42.059 -0.091 0.000 0.937 211 L HN 0.480 nan 8.230 nan 0.000 0.450 212 L N -0.514 120.710 121.223 0.002 0.000 2.131 212 L HA -0.118 4.222 4.340 0.001 0.000 0.206 212 L C 2.693 179.545 176.870 -0.030 0.000 1.087 212 L CA 1.535 56.413 54.840 0.064 0.000 0.767 212 L CB -0.505 41.632 42.059 0.129 0.000 0.917 212 L HN 0.203 nan 8.230 nan 0.000 0.441 213 K N 0.329 120.709 120.400 -0.033 0.000 2.152 213 K HA -0.142 4.178 4.320 0.001 0.000 0.206 213 K C 1.758 178.323 176.600 -0.058 0.000 1.048 213 K CA 1.901 58.167 56.287 -0.035 0.000 0.933 213 K CB -1.254 31.233 32.500 -0.022 0.000 0.721 213 K HN 0.517 nan 8.250 nan 0.000 0.447 214 L N -0.294 120.874 121.223 -0.091 0.000 1.994 214 L HA -0.105 4.236 4.340 0.001 0.000 0.208 214 L C 2.736 179.457 176.870 -0.249 0.000 1.071 214 L CA 1.496 56.263 54.840 -0.122 0.000 0.745 214 L CB -0.622 41.361 42.059 -0.126 0.000 0.892 214 L HN 0.281 nan 8.230 nan 0.000 0.431 215 I N 0.456 120.764 120.570 -0.437 0.000 2.185 215 I HA -0.352 3.819 4.170 0.001 0.000 0.246 215 I C 3.120 179.131 176.117 -0.176 0.000 1.088 215 I CA 1.881 62.901 61.300 -0.467 0.000 1.347 215 I CB -0.824 36.956 38.000 -0.366 0.000 1.041 215 I HN 0.407 nan 8.210 nan 0.000 0.415 216 E N 0.819 120.954 120.200 -0.109 0.000 2.005 216 E HA 0.157 4.507 4.350 0.001 0.000 0.198 216 E C 1.353 177.940 176.600 -0.021 0.000 1.010 216 E CA 1.592 57.964 56.400 -0.047 0.000 0.825 216 E CB -1.049 28.632 29.700 -0.031 0.000 0.769 216 E HN 0.694 nan 8.360 nan 0.000 0.456 217 G N -4.519 104.272 108.800 -0.014 0.000 2.334 217 G HA2 0.460 4.420 3.960 0.001 0.000 0.315 217 G HA3 0.460 4.420 3.960 0.001 0.000 0.315 217 G C 1.096 176.005 174.900 0.015 0.000 1.284 217 G CA 1.242 46.351 45.100 0.014 0.000 0.985 217 G HN 1.801 nan 8.290 nan 0.000 0.504 218 T N -2.779 111.789 114.554 0.024 0.000 5.377 218 T HA 0.156 4.507 4.350 0.001 0.000 0.273 218 T C 1.064 175.776 174.700 0.021 0.000 2.061 218 T CA 1.997 64.109 62.100 0.020 0.000 3.492 218 T CB -2.230 66.646 68.868 0.013 0.000 1.062 218 T HN 2.125 nan 8.240 nan 0.000 1.051 219 V N 1.050 120.980 119.914 0.027 0.000 2.530 219 V HA 0.677 4.798 4.120 0.001 0.000 0.282 219 V C 1.248 177.359 176.094 0.029 0.000 1.048 219 V CA -0.761 61.554 62.300 0.026 0.000 0.997 219 V CB 0.998 32.839 31.823 0.031 0.000 0.987 219 V HN 1.213 nan 8.190 nan 0.000 0.477 220 A N 4.445 127.280 122.820 0.025 0.000 2.450 220 A HA 0.672 4.992 4.320 0.001 0.000 0.255 220 A C 0.648 178.249 177.584 0.029 0.000 1.096 220 A CA 0.349 52.401 52.037 0.026 0.000 0.778 220 A CB 0.200 19.214 19.000 0.022 0.000 1.031 220 A HN 1.298 nan 8.150 nan 0.000 0.494 221 A N 1.783 124.623 122.820 0.033 0.000 2.257 221 A HA 0.507 4.827 4.320 0.001 0.000 0.290 221 A C 1.407 179.016 177.584 0.042 0.000 1.201 221 A CA 0.223 52.284 52.037 0.040 0.000 0.863 221 A CB -0.043 18.986 19.000 0.048 0.000 1.256 221 A HN 1.694 nan 8.150 nan 0.000 0.506 222 V N 0.236 120.184 119.914 0.057 0.000 2.515 222 V HA -0.016 4.104 4.120 0.001 0.000 0.250 222 V C -0.737 175.380 176.094 0.039 0.000 1.058 222 V CA 1.145 63.477 62.300 0.052 0.000 1.064 222 V CB -1.685 30.184 31.823 0.077 0.000 0.675 222 V HN 0.857 nan 8.190 nan 0.000 0.461 238 V N 1.945 121.881 119.914 0.037 0.000 2.444 238 V HA 0.534 4.655 4.120 0.001 0.000 0.294 238 V C -1.445 174.676 176.094 0.044 0.000 1.022 238 V CA -0.815 61.507 62.300 0.037 0.000 0.850 238 V CB 1.692 33.534 31.823 0.031 0.000 0.992 238 V HN 0.829 nan 8.190 nan 0.000 0.426 239 D N 2.962 123.389 120.400 0.046 0.000 2.393 239 D HA 0.200 4.840 4.640 0.001 0.000 0.232 239 D C 1.543 177.893 176.300 0.085 0.000 1.192 239 D CA 0.007 54.039 54.000 0.054 0.000 0.882 239 D CB 1.579 42.404 40.800 0.041 0.000 1.038 239 D HN 0.761 nan 8.370 nan 0.000 0.499 240 T N -1.364 113.256 114.554 0.111 0.000 2.977 240 T HA -0.210 4.141 4.350 0.001 0.000 0.271 240 T C 1.864 176.706 174.700 0.236 0.000 1.105 240 T CA 1.136 63.360 62.100 0.207 0.000 1.116 240 T CB -0.135 68.857 68.868 0.207 0.000 0.878 240 T HN 0.276 nan 8.240 nan 0.000 0.509 241 S N 1.989 117.768 115.700 0.130 0.000 2.368 241 S HA -0.059 4.411 4.470 0.001 0.000 0.225 241 S C 2.358 177.040 174.600 0.137 0.000 1.030 241 S CA 1.297 59.562 58.200 0.109 0.000 0.999 241 S CB -0.880 62.352 63.200 0.055 0.000 0.844 241 S HN 0.815 nan 8.310 nan 0.000 0.459 242 K N 1.374 121.839 120.400 0.108 0.000 2.228 242 K HA 0.384 4.705 4.320 0.001 0.000 0.202 242 K C 1.017 177.708 176.600 0.151 0.000 1.051 242 K CA 0.928 57.261 56.287 0.076 0.000 0.960 242 K CB -0.996 31.522 32.500 0.029 0.000 0.743 242 K HN 0.686 nan 8.250 nan 0.000 0.458 243 I N 1.600 122.264 120.570 0.156 0.000 2.588 243 I HA 0.126 4.297 4.170 0.001 0.000 0.283 243 I C 0.180 176.289 176.117 -0.013 0.000 1.119 243 I CA -0.686 60.636 61.300 0.035 0.000 1.419 243 I CB 0.991 38.923 38.000 -0.114 0.000 1.394 243 I HN 0.217 nan 8.210 nan 0.000 0.562 244 L N 7.821 128.912 121.223 -0.220 0.000 2.326 244 L HA 0.416 4.756 4.340 0.001 0.000 0.278 244 L C -1.042 175.584 176.870 -0.407 0.000 1.092 244 L CA 0.447 55.033 54.840 -0.423 0.000 0.810 244 L CB 0.372 41.997 42.059 -0.724 0.000 1.153 244 L HN 0.224 nan 8.230 nan 0.000 0.439 245 F N 5.781 125.643 119.950 -0.147 0.000 2.449 245 F HA 0.542 5.069 4.527 0.001 0.000 0.342 245 F C -0.085 175.697 175.800 -0.029 0.000 1.127 245 F CA -0.464 57.501 58.000 -0.058 0.000 0.975 245 F CB 1.267 40.239 39.000 -0.047 0.000 1.146 245 F HN 0.221 nan 8.300 nan 0.000 0.444 246 I N 3.320 124.001 120.570 0.184 0.000 2.389 246 I HA 0.361 4.531 4.170 0.001 0.000 0.288 246 I C -1.059 175.181 176.117 0.204 0.000 0.999 246 I CA -0.497 60.934 61.300 0.219 0.000 1.129 246 I CB 1.466 39.654 38.000 0.313 0.000 1.288 246 I HN 0.496 nan 8.210 nan 0.000 0.444 247 C N 5.133 124.509 119.300 0.127 0.000 2.271 247 C HA 0.671 5.131 4.460 0.001 0.000 0.323 247 C C 0.866 175.915 174.990 0.098 0.000 1.245 247 C CA -0.669 58.373 59.018 0.041 0.000 1.548 247 C CB 0.188 27.983 27.740 0.092 0.000 2.214 247 C HN 0.923 nan 8.230 nan 0.000 0.477 248 G N 1.787 110.583 108.800 -0.007 0.000 2.389 248 G HA2 0.751 4.712 3.960 0.001 0.000 0.317 248 G HA3 0.751 4.712 3.960 0.001 0.000 0.317 248 G C -0.326 174.674 174.900 0.167 0.000 1.137 248 G CA -0.307 44.919 45.100 0.210 0.000 0.870 248 G HN 1.168 nan 8.290 nan 0.000 0.496 249 G N -1.281 107.678 108.800 0.265 0.000 2.702 249 G HA2 0.623 4.583 3.960 0.001 0.000 0.296 249 G HA3 0.623 4.583 3.960 0.001 0.000 0.296 249 G C 0.278 175.359 174.900 0.301 0.000 1.463 249 G CA 0.466 45.700 45.100 0.223 0.000 0.890 249 G HN 1.096 nan 8.290 nan 0.000 0.534 250 A N 0.947 123.838 122.820 0.118 0.000 1.930 250 A HA 0.503 4.824 4.320 0.001 0.000 0.215 250 A C 0.977 178.694 177.584 0.222 0.000 1.176 250 A CA 0.787 52.908 52.037 0.140 0.000 0.632 250 A CB -0.647 18.394 19.000 0.069 0.000 0.819 250 A HN 1.516 nan 8.150 nan 0.000 0.445 251 F N -1.696 118.227 119.950 -0.045 0.000 2.688 251 F HA -0.260 4.268 4.527 0.001 0.000 0.276 251 F C 1.508 177.325 175.800 0.029 0.000 1.034 251 F CA 0.128 58.039 58.000 -0.148 0.000 0.991 251 F CB -1.558 37.201 39.000 -0.402 0.000 1.119 251 F HN 0.304 nan 8.300 nan 0.000 0.837 252 A N 1.118 124.072 122.820 0.223 0.000 1.930 252 A HA 0.096 4.417 4.320 0.001 0.000 0.217 252 A C 2.362 180.087 177.584 0.235 0.000 1.175 252 A CA 1.630 53.780 52.037 0.187 0.000 0.627 252 A CB -0.662 18.414 19.000 0.127 0.000 0.815 252 A HN 0.850 nan 8.150 nan 0.000 0.443 253 G N -0.828 108.206 108.800 0.391 0.000 2.623 253 G HA2 0.090 4.050 3.960 0.001 0.000 0.214 253 G HA3 0.090 4.050 3.960 0.001 0.000 0.214 253 G C 1.358 176.512 174.900 0.423 0.000 1.138 253 G CA 0.737 46.048 45.100 0.351 0.000 0.794 253 G HN 0.422 nan 8.290 nan 0.000 0.535 254 L N 1.942 123.462 121.223 0.495 0.000 2.079 254 L HA -0.114 4.227 4.340 0.001 0.000 0.210 254 L C 2.604 179.569 176.870 0.158 0.000 1.081 254 L CA 2.493 57.501 54.840 0.279 0.000 0.752 254 L CB -0.361 41.704 42.059 0.010 0.000 0.896 254 L HN 0.387 nan 8.230 nan 0.000 0.433 255 D N -1.089 119.393 120.400 0.136 0.000 2.149 255 D HA -0.260 4.381 4.640 0.001 0.000 0.198 255 D C 1.669 178.029 176.300 0.099 0.000 0.990 255 D CA 1.429 55.485 54.000 0.092 0.000 0.839 255 D CB -0.327 40.523 40.800 0.083 0.000 0.948 255 D HN 0.305 nan 8.370 nan 0.000 0.460 256 K N 0.654 121.127 120.400 0.121 0.000 2.031 256 K HA -0.037 4.283 4.320 0.001 0.000 0.205 256 K C 2.562 179.243 176.600 0.136 0.000 1.049 256 K CA 1.273 57.630 56.287 0.117 0.000 0.939 256 K CB -0.939 31.624 32.500 0.105 0.000 0.717 256 K HN 0.389 nan 8.250 nan 0.000 0.438 257 V N -0.554 119.439 119.914 0.132 0.000 2.594 257 V HA -0.167 3.953 4.120 0.001 0.000 0.253 257 V C 2.162 178.332 176.094 0.127 0.000 1.069 257 V CA 1.345 63.714 62.300 0.115 0.000 1.082 257 V CB -0.779 31.117 31.823 0.122 0.000 0.680 257 V HN 0.108 nan 8.190 nan 0.000 0.469 258 I N 2.245 122.877 120.570 0.103 0.000 2.286 258 I HA -0.141 4.029 4.170 0.001 0.000 0.245 258 I C 2.802 178.965 176.117 0.077 0.000 1.104 258 I CA 1.688 63.031 61.300 0.072 0.000 1.397 258 I CB -0.516 37.508 38.000 0.040 0.000 1.072 258 I HN 0.495 nan 8.210 nan 0.000 0.417 259 S N -0.617 115.135 115.700 0.086 0.000 2.453 259 S HA -0.188 4.283 4.470 0.001 0.000 0.231 259 S C 2.004 176.654 174.600 0.084 0.000 1.005 259 S CA 0.702 58.944 58.200 0.070 0.000 0.949 259 S CB -0.578 62.660 63.200 0.062 0.000 0.774 259 S HN 0.487 nan 8.310 nan 0.000 0.510 260 H N 2.211 121.299 119.070 0.030 0.000 2.317 260 H HA 0.065 4.621 4.556 0.001 0.000 0.304 260 H C 2.788 178.130 175.328 0.023 0.000 1.067 260 H CA 1.923 57.987 56.048 0.027 0.000 1.352 260 H CB -0.482 29.299 29.762 0.033 0.000 1.398 260 H HN 0.511 nan 8.280 nan 0.000 0.510 261 R N 0.809 121.458 120.500 0.248 0.000 2.083 261 R HA -0.059 4.281 4.340 0.001 0.000 0.237 261 R C 2.664 179.003 176.300 0.066 0.000 1.137 261 R CA 1.726 57.923 56.100 0.162 0.000 0.951 261 R CB -1.427 28.943 30.300 0.116 0.000 0.851 261 R HN 0.290 nan 8.270 nan 0.000 0.434 262 V N 0.360 120.302 119.914 0.046 0.000 3.041 262 V HA -0.069 4.051 4.120 0.001 0.000 0.260 262 V C 0.552 176.642 176.094 -0.006 0.000 1.105 262 V CA 1.167 63.477 62.300 0.018 0.000 1.125 262 V CB -0.261 31.572 31.823 0.017 0.000 0.730 262 V HN 0.736 nan 8.190 nan 0.000 0.479 263 E N -1.819 118.365 120.200 -0.026 0.000 3.916 263 E HA -0.341 4.009 4.350 0.001 0.000 0.331 263 E C 1.032 177.612 176.600 -0.033 0.000 0.729 263 E CA 1.512 57.875 56.400 -0.063 0.000 1.222 263 E CB -2.151 27.509 29.700 -0.067 0.000 1.633 263 E HN 0.959 nan 8.360 nan 0.000 0.437 264 T N -1.116 113.431 114.554 -0.010 0.000 14.059 264 T HA -0.226 4.124 4.350 0.001 0.000 0.419 264 T C 0.829 175.525 174.700 -0.007 0.000 1.441 264 T CA 3.395 65.493 62.100 -0.003 0.000 2.333 264 T CB -1.563 67.307 68.868 0.002 0.000 2.762 264 T HN 1.019 nan 8.240 nan 0.000 0.312 282 S N -1.188 114.519 115.700 0.010 0.000 3.380 282 S HA -0.251 4.219 4.470 0.001 0.000 0.300 282 S C 1.057 175.663 174.600 0.011 0.000 1.255 282 S CA 2.598 60.803 58.200 0.009 0.000 0.963 282 S CB -1.738 61.468 63.200 0.009 0.000 1.106 282 S HN 1.889 nan 8.310 nan 0.000 0.629 283 E N 0.792 121.000 120.200 0.014 0.000 2.049 283 E HA 0.005 4.355 4.350 0.001 0.000 0.198 283 E C 2.214 178.820 176.600 0.010 0.000 1.007 283 E CA 2.508 58.917 56.400 0.016 0.000 0.809 283 E CB -1.032 28.680 29.700 0.020 0.000 0.749 283 E HN 0.896 nan 8.360 nan 0.000 0.450 284 G N -0.402 108.402 108.800 0.007 0.000 2.422 284 G HA2 -0.281 3.679 3.960 0.001 0.000 0.218 284 G HA3 -0.281 3.679 3.960 0.001 0.000 0.218 284 G C 1.441 176.340 174.900 -0.001 0.000 1.146 284 G CA 0.977 46.078 45.100 0.002 0.000 0.769 284 G HN 0.290 nan 8.290 nan 0.000 0.547 285 E N 0.035 120.235 120.200 0.001 0.000 2.107 285 E HA 0.057 4.407 4.350 0.001 0.000 0.191 285 E C 2.596 179.196 176.600 -0.001 0.000 0.982 285 E CA 0.361 56.760 56.400 -0.001 0.000 0.809 285 E CB -0.168 29.533 29.700 0.001 0.000 0.756 285 E HN 0.408 nan 8.360 nan 0.000 0.459 286 L N -0.023 121.202 121.223 0.003 0.000 2.109 286 L HA -0.089 4.252 4.340 0.001 0.000 0.207 286 L C 2.202 179.070 176.870 -0.004 0.000 1.086 286 L CA 0.709 55.552 54.840 0.005 0.000 0.760 286 L CB -0.430 41.638 42.059 0.016 0.000 0.910 286 L HN 0.176 nan 8.230 nan 0.000 0.437 287 L N 0.100 121.317 121.223 -0.009 0.000 2.046 287 L HA -0.182 4.158 4.340 0.001 0.000 0.208 287 L C 2.899 179.748 176.870 -0.035 0.000 1.077 287 L CA 1.174 55.998 54.840 -0.026 0.000 0.747 287 L CB -0.738 41.307 42.059 -0.023 0.000 0.896 287 L HN 0.232 nan 8.230 nan 0.000 0.432 288 A N -0.864 121.942 122.820 -0.024 0.000 2.019 288 A HA -0.190 4.130 4.320 0.001 0.000 0.219 288 A C 2.107 179.676 177.584 -0.025 0.000 1.164 288 A CA 1.191 53.213 52.037 -0.025 0.000 0.644 288 A CB -0.297 18.693 19.000 -0.017 0.000 0.805 288 A HN 0.417 nan 8.150 nan 0.000 0.449 289 Q N -0.359 119.429 119.800 -0.019 0.000 2.482 289 Q HA 0.099 4.439 4.340 0.001 0.000 0.209 289 Q C 0.529 176.517 176.000 -0.021 0.000 0.961 289 Q CA 0.009 55.803 55.803 -0.015 0.000 0.945 289 Q CB -0.556 28.179 28.738 -0.005 0.000 1.012 289 Q HN 0.424 nan 8.270 nan 0.000 0.515 290 V N 1.498 121.389 119.914 -0.038 0.000 2.763 290 V HA -0.038 4.082 4.120 0.001 0.000 0.306 290 V C -0.126 175.936 176.094 -0.054 0.000 1.059 290 V CA 0.424 62.690 62.300 -0.056 0.000 1.138 290 V CB 1.176 32.938 31.823 -0.102 0.000 0.940 290 V HN 0.161 nan 8.190 nan 0.000 0.489 291 E N 5.322 125.492 120.200 -0.048 0.000 2.393 291 E HA 0.505 4.856 4.350 0.001 0.000 0.273 291 E C -2.184 174.390 176.600 -0.043 0.000 0.918 291 E CA -1.739 54.638 56.400 -0.039 0.000 0.773 291 E CB 2.341 32.031 29.700 -0.017 0.000 1.275 291 E HN 0.326 nan 8.360 nan 0.000 0.451 292 P HA -0.168 nan 4.420 nan 0.000 0.218 292 P C 0.086 177.385 177.300 -0.001 0.000 1.146 292 P CA 1.202 64.283 63.100 -0.032 0.000 0.820 292 P CB 0.368 32.053 31.700 -0.026 0.000 0.778 293 E N -0.917 119.287 120.200 0.007 0.000 2.208 293 E HA -0.124 4.226 4.350 0.001 0.000 0.193 293 E C 1.495 178.120 176.600 0.041 0.000 0.988 293 E CA 0.926 57.341 56.400 0.026 0.000 0.828 293 E CB -0.835 28.879 29.700 0.023 0.000 0.763 293 E HN 0.290 nan 8.360 nan 0.000 0.478 294 D N -0.467 119.951 120.400 0.030 0.000 2.224 294 D HA -0.077 4.564 4.640 0.001 0.000 0.205 294 D C 1.332 177.685 176.300 0.090 0.000 0.965 294 D CA 0.563 54.594 54.000 0.052 0.000 0.852 294 D CB 0.058 40.870 40.800 0.021 0.000 0.947 294 D HN 0.114 nan 8.370 nan 0.000 0.494 295 L N 0.050 121.303 121.223 0.050 0.000 2.209 295 L HA 0.050 4.390 4.340 0.001 0.000 0.207 295 L C 2.039 179.027 176.870 0.197 0.000 1.094 295 L CA 0.498 55.396 54.840 0.095 0.000 0.790 295 L CB -0.382 41.665 42.059 -0.019 0.000 0.932 295 L HN -0.006 nan 8.230 nan 0.000 0.447 296 I N 0.361 121.008 120.570 0.128 0.000 2.353 296 I HA -0.210 3.961 4.170 0.001 0.000 0.248 296 I C 2.559 178.748 176.117 0.121 0.000 1.119 296 I CA 1.792 63.165 61.300 0.120 0.000 1.417 296 I CB -0.561 37.484 38.000 0.075 0.000 1.078 296 I HN 0.163 nan 8.210 nan 0.000 0.421 297 K N -0.200 120.270 120.400 0.116 0.000 2.217 297 K HA -0.152 4.169 4.320 0.001 0.000 0.202 297 K C 2.038 178.709 176.600 0.117 0.000 1.051 297 K CA 1.623 57.961 56.287 0.086 0.000 0.952 297 K CB -1.773 30.764 32.500 0.061 0.000 0.736 297 K HN 0.505 nan 8.250 nan 0.000 0.453 298 F N 0.276 120.261 119.950 0.059 0.000 2.234 298 F HA 0.145 4.672 4.527 0.001 0.000 0.299 298 F C 1.704 177.550 175.800 0.077 0.000 1.087 298 F CA 2.006 60.062 58.000 0.093 0.000 1.340 298 F CB 0.492 39.606 39.000 0.190 0.000 1.031 298 F HN 0.373 nan 8.300 nan 0.000 0.500 299 G N -0.202 108.725 108.800 0.212 0.000 2.425 299 G HA2 -0.130 3.830 3.960 0.001 0.000 0.177 299 G HA3 -0.130 3.830 3.960 0.001 0.000 0.177 299 G C -0.006 174.993 174.900 0.165 0.000 0.999 299 G CA -0.126 45.037 45.100 0.105 0.000 0.723 299 G HN 0.180 nan 8.290 nan 0.000 0.491 300 L N 3.063 124.453 121.223 0.278 0.000 2.410 300 L HA 0.448 4.789 4.340 0.001 0.000 0.273 300 L C 1.587 178.570 176.870 0.188 0.000 1.152 300 L CA -0.739 54.257 54.840 0.260 0.000 0.855 300 L CB 0.774 43.053 42.059 0.367 0.000 1.129 300 L HN 0.391 nan 8.230 nan 0.000 0.463 301 I N 1.399 122.063 120.570 0.157 0.000 2.754 301 I HA 0.105 4.275 4.170 0.001 0.000 0.285 301 I C -1.715 174.488 176.117 0.144 0.000 1.166 301 I CA -1.506 59.866 61.300 0.120 0.000 1.417 301 I CB 0.207 38.255 38.000 0.081 0.000 1.382 301 I HN 0.437 nan 8.210 nan 0.000 0.588 302 P HA -0.135 nan 4.420 nan 0.000 0.216 302 P C 1.032 178.373 177.300 0.068 0.000 1.150 302 P CA 1.467 64.608 63.100 0.068 0.000 0.837 302 P CB 0.140 31.867 31.700 0.045 0.000 0.786 303 E N -1.658 118.590 120.200 0.081 0.000 2.153 303 E HA -0.154 4.197 4.350 0.001 0.000 0.194 303 E C 1.666 178.335 176.600 0.114 0.000 0.988 303 E CA 0.846 57.291 56.400 0.075 0.000 0.811 303 E CB -0.970 28.770 29.700 0.067 0.000 0.746 303 E HN 0.243 nan 8.360 nan 0.000 0.466 304 F N 0.379 120.323 119.950 -0.010 0.000 2.149 304 F HA 0.010 4.537 4.527 0.001 0.000 0.294 304 F C 1.960 177.753 175.800 -0.012 0.000 1.095 304 F CA 0.478 58.469 58.000 -0.015 0.000 1.276 304 F CB -0.187 38.813 39.000 -0.001 0.000 1.023 304 F HN 0.019 nan 8.300 nan 0.000 0.480 305 I N 0.684 121.231 120.570 -0.038 0.000 2.493 305 I HA -0.014 4.156 4.170 0.001 0.000 0.254 305 I C 2.364 178.402 176.117 -0.132 0.000 1.160 305 I CA 1.647 62.866 61.300 -0.135 0.000 1.445 305 I CB -1.283 36.703 38.000 -0.023 0.000 1.086 305 I HN 0.155 nan 8.210 nan 0.000 0.433 306 G N 0.354 109.110 108.800 -0.073 0.000 2.448 306 G HA2 -0.197 3.764 3.960 0.001 0.000 0.219 306 G HA3 -0.197 3.764 3.960 0.001 0.000 0.219 306 G C 1.689 176.535 174.900 -0.091 0.000 1.127 306 G CA 0.244 45.307 45.100 -0.061 0.000 0.766 306 G HN 0.302 nan 8.290 nan 0.000 0.552 307 R N -0.786 119.628 120.500 -0.142 0.000 2.317 307 R HA 0.186 4.527 4.340 0.001 0.000 0.208 307 R C -0.210 175.965 176.300 -0.207 0.000 0.914 307 R CA -0.016 55.989 56.100 -0.159 0.000 1.060 307 R CB 0.160 30.363 30.300 -0.162 0.000 1.015 307 R HN 0.246 nan 8.270 nan 0.000 0.498 308 L N 1.471 122.545 121.223 -0.248 0.000 2.603 308 L HA 0.301 4.642 4.340 0.001 0.000 0.242 308 L C -1.795 174.992 176.870 -0.140 0.000 1.169 308 L CA -1.623 53.086 54.840 -0.219 0.000 1.029 308 L CB 1.579 43.450 42.059 -0.314 0.000 1.361 308 L HN -0.173 nan 8.230 nan 0.000 0.439 309 P HA -0.062 nan 4.420 nan 0.000 0.217 309 P C 0.354 177.620 177.300 -0.057 0.000 1.151 309 P CA 0.813 63.874 63.100 -0.065 0.000 0.828 309 P CB 0.275 31.949 31.700 -0.043 0.000 0.788 310 V N 0.918 120.800 119.914 -0.053 0.000 2.432 310 V HA 0.146 4.266 4.120 0.001 0.000 0.271 310 V C 0.157 176.219 176.094 -0.054 0.000 1.046 310 V CA -0.301 61.975 62.300 -0.041 0.000 0.945 310 V CB 1.441 33.250 31.823 -0.024 0.000 0.992 310 V HN -0.235 nan 8.190 nan 0.000 0.471 311 V N 4.617 124.498 119.914 -0.055 0.000 2.444 311 V HA 0.779 4.899 4.120 0.001 0.000 0.294 311 V C 0.227 176.289 176.094 -0.054 0.000 1.022 311 V CA -0.444 61.813 62.300 -0.071 0.000 0.850 311 V CB 1.650 33.415 31.823 -0.097 0.000 0.992 311 V HN 0.973 nan 8.190 nan 0.000 0.426 312 A N 3.501 126.294 122.820 -0.044 0.000 2.318 312 A HA 0.864 5.185 4.320 0.001 0.000 0.317 312 A C 0.074 177.639 177.584 -0.033 0.000 1.159 312 A CA -0.409 51.610 52.037 -0.029 0.000 0.799 312 A CB 1.458 20.452 19.000 -0.010 0.000 1.194 312 A HN 0.888 nan 8.150 nan 0.000 0.479 313 T N 0.618 115.153 114.554 -0.032 0.000 2.888 313 T HA 0.733 5.083 4.350 0.001 0.000 0.284 313 T C -0.554 174.138 174.700 -0.012 0.000 1.017 313 T CA -0.578 61.504 62.100 -0.030 0.000 1.022 313 T CB 0.648 69.492 68.868 -0.041 0.000 1.013 313 T HN 0.440 nan 8.240 nan 0.000 0.465 314 L N 3.165 124.387 121.223 -0.001 0.000 2.346 314 L HA 0.501 4.842 4.340 0.001 0.000 0.276 314 L C 0.179 177.053 176.870 0.007 0.000 1.006 314 L CA -1.296 53.547 54.840 0.005 0.000 0.817 314 L CB 1.568 43.637 42.059 0.016 0.000 1.272 314 L HN 0.676 nan 8.230 nan 0.000 0.421 315 N N 1.616 120.318 118.700 0.004 0.000 2.444 315 N HA 0.077 4.817 4.740 0.001 0.000 0.255 315 N C -0.313 175.203 175.510 0.010 0.000 1.255 315 N CA -0.358 52.695 53.050 0.005 0.000 0.933 315 N CB 0.771 39.259 38.487 0.001 0.000 1.143 315 N HN 0.589 nan 8.380 nan 0.000 0.453 316 E N 0.670 120.877 120.200 0.012 0.000 2.354 316 E HA 0.081 4.432 4.350 0.001 0.000 0.269 316 E C -0.222 176.383 176.600 0.009 0.000 1.036 316 E CA -0.745 55.664 56.400 0.014 0.000 0.876 316 E CB 0.574 30.284 29.700 0.017 0.000 1.009 316 E HN 0.231 nan 8.360 nan 0.000 0.416 317 L N 3.295 124.523 121.223 0.008 0.000 2.540 317 L HA -0.014 4.327 4.340 0.001 0.000 0.276 317 L C 0.378 177.249 176.870 0.001 0.000 1.212 317 L CA 0.772 55.614 54.840 0.003 0.000 0.893 317 L CB 0.317 42.377 42.059 0.002 0.000 1.138 317 L HN 0.579 nan 8.230 nan 0.000 0.491 318 S N 2.929 118.627 115.700 -0.003 0.000 2.614 318 S HA 0.119 4.589 4.470 0.001 0.000 0.265 318 S C 1.135 175.731 174.600 -0.006 0.000 1.303 318 S CA -0.722 57.476 58.200 -0.004 0.000 1.000 318 S CB 0.926 64.123 63.200 -0.006 0.000 0.935 318 S HN 0.554 nan 8.310 nan 0.000 0.551 319 E N 1.459 121.655 120.200 -0.006 0.000 2.085 319 E HA -0.184 4.166 4.350 0.001 0.000 0.194 319 E C 1.761 178.353 176.600 -0.013 0.000 0.994 319 E CA 1.247 57.642 56.400 -0.009 0.000 0.801 319 E CB -0.100 29.596 29.700 -0.007 0.000 0.743 319 E HN 0.785 nan 8.360 nan 0.000 0.453 320 E N 0.151 120.343 120.200 -0.012 0.000 2.216 320 E HA -0.044 4.306 4.350 0.001 0.000 0.192 320 E C 1.912 178.501 176.600 -0.018 0.000 0.988 320 E CA 0.634 57.025 56.400 -0.016 0.000 0.834 320 E CB -0.025 29.667 29.700 -0.014 0.000 0.772 320 E HN 0.247 nan 8.360 nan 0.000 0.479 321 A N 1.388 124.198 122.820 -0.015 0.000 1.883 321 A HA -0.180 4.140 4.320 0.001 0.000 0.217 321 A C 2.166 179.737 177.584 -0.021 0.000 1.186 321 A CA 1.224 53.251 52.037 -0.016 0.000 0.624 321 A CB -0.718 18.276 19.000 -0.011 0.000 0.822 321 A HN 0.296 nan 8.150 nan 0.000 0.444 322 L N -0.525 120.686 121.223 -0.020 0.000 1.989 322 L HA -0.212 4.128 4.340 0.001 0.000 0.211 322 L C 2.550 179.397 176.870 -0.038 0.000 1.071 322 L CA 1.524 56.349 54.840 -0.026 0.000 0.749 322 L CB -0.690 41.355 42.059 -0.023 0.000 0.890 322 L HN 0.381 nan 8.230 nan 0.000 0.431 323 I N -0.475 120.073 120.570 -0.037 0.000 2.194 323 I HA -0.344 3.827 4.170 0.001 0.000 0.246 323 I C 2.687 178.774 176.117 -0.050 0.000 1.093 323 I CA 1.329 62.601 61.300 -0.047 0.000 1.355 323 I CB -0.280 37.699 38.000 -0.035 0.000 1.046 323 I HN 0.327 nan 8.210 nan 0.000 0.413 324 Q N 0.883 120.660 119.800 -0.040 0.000 2.119 324 Q HA -0.085 4.256 4.340 0.001 0.000 0.201 324 Q C 2.084 178.057 176.000 -0.046 0.000 0.972 324 Q CA 1.459 57.238 55.803 -0.040 0.000 0.847 324 Q CB -0.164 28.555 28.738 -0.032 0.000 0.903 324 Q HN 0.504 nan 8.270 nan 0.000 0.433 325 I N -0.228 120.317 120.570 -0.043 0.000 2.361 325 I HA -0.280 3.891 4.170 0.001 0.000 0.251 325 I C 1.688 177.771 176.117 -0.057 0.000 1.133 325 I CA 0.870 62.144 61.300 -0.042 0.000 1.413 325 I CB -0.195 37.787 38.000 -0.031 0.000 1.073 325 I HN 0.234 nan 8.210 nan 0.000 0.424 326 L N 0.459 121.637 121.223 -0.075 0.000 2.141 326 L HA -0.197 4.143 4.340 0.001 0.000 0.209 326 L C 2.482 179.281 176.870 -0.119 0.000 1.094 326 L CA 1.377 56.148 54.840 -0.115 0.000 0.763 326 L CB -0.369 41.594 42.059 -0.160 0.000 0.908 326 L HN 0.273 nan 8.230 nan 0.000 0.437 327 K N -0.980 119.367 120.400 -0.088 0.000 2.312 327 K HA -0.001 4.319 4.320 0.001 0.000 0.206 327 K C 1.940 178.507 176.600 -0.055 0.000 1.121 327 K CA -0.020 56.225 56.287 -0.070 0.000 0.923 327 K CB 0.274 32.740 32.500 -0.056 0.000 1.162 327 K HN -0.098 nan 8.250 nan 0.000 0.478 328 E N 1.257 121.424 120.200 -0.055 0.000 2.015 328 E HA 0.034 4.384 4.350 0.001 0.000 0.191 328 E C -1.498 175.058 176.600 -0.074 0.000 0.991 328 E CA 0.461 56.827 56.400 -0.057 0.000 0.802 328 E CB -1.376 28.293 29.700 -0.053 0.000 0.759 328 E HN 0.341 nan 8.360 nan 0.000 0.447 329 P HA -0.090 nan 4.420 nan 0.000 0.267 329 P C 0.536 177.764 177.300 -0.121 0.000 1.195 329 P CA 0.593 63.626 63.100 -0.112 0.000 0.773 329 P CB 0.363 32.012 31.700 -0.085 0.000 0.837 330 K N 1.207 121.497 120.400 -0.183 0.000 2.147 330 K HA -0.162 4.159 4.320 0.001 0.000 0.205 330 K C 1.069 177.608 176.600 -0.102 0.000 1.049 330 K CA 1.487 57.681 56.287 -0.156 0.000 0.936 330 K CB -0.412 31.950 32.500 -0.230 0.000 0.722 330 K HN 0.156 nan 8.250 nan 0.000 0.446 331 N N 0.904 119.546 118.700 -0.097 0.000 2.295 331 N HA 0.184 4.924 4.740 0.001 0.000 0.221 331 N C -0.945 174.545 175.510 -0.033 0.000 1.129 331 N CA -0.275 52.747 53.050 -0.046 0.000 0.836 331 N CB 0.336 38.812 38.487 -0.017 0.000 1.040 331 N HN 0.383 nan 8.380 nan 0.000 0.494 332 A N 0.216 123.011 122.820 -0.042 0.000 2.520 332 A HA 0.090 4.410 4.320 0.001 0.000 0.235 332 A C 1.518 179.094 177.584 -0.014 0.000 1.065 332 A CA -0.174 51.841 52.037 -0.036 0.000 0.764 332 A CB 0.141 19.111 19.000 -0.051 0.000 1.002 332 A HN 0.417 nan 8.150 nan 0.000 0.502 333 L N 1.737 122.956 121.223 -0.007 0.000 1.971 333 L HA -0.249 4.091 4.340 0.001 0.000 0.215 333 L C 3.086 180.023 176.870 0.111 0.000 1.072 333 L CA 2.388 57.267 54.840 0.065 0.000 0.758 333 L CB -0.978 41.117 42.059 0.061 0.000 0.889 333 L HN 1.061 nan 8.230 nan 0.000 0.433 334 T N -2.603 111.907 114.554 -0.073 0.000 2.699 334 T HA -0.249 4.101 4.350 0.001 0.000 0.268 334 T C 1.904 176.703 174.700 0.165 0.000 1.036 334 T CA 1.165 63.207 62.100 -0.097 0.000 1.147 334 T CB -0.313 68.356 68.868 -0.332 0.000 0.862 334 T HN 0.153 nan 8.240 nan 0.000 0.446 335 K N 1.358 121.804 120.400 0.076 0.000 2.063 335 K HA -0.085 4.235 4.320 0.001 0.000 0.208 335 K C 2.661 179.315 176.600 0.090 0.000 1.048 335 K CA 1.604 57.937 56.287 0.076 0.000 0.928 335 K CB -0.435 32.078 32.500 0.021 0.000 0.713 335 K HN 0.638 nan 8.250 nan 0.000 0.442 336 Q N -0.661 119.180 119.800 0.067 0.000 2.046 336 Q HA -0.134 4.207 4.340 0.001 0.000 0.200 336 Q C 2.109 178.124 176.000 0.024 0.000 0.975 336 Q CA 1.512 57.315 55.803 -0.001 0.000 0.836 336 Q CB -0.233 28.448 28.738 -0.095 0.000 0.896 336 Q HN 0.375 nan 8.270 nan 0.000 0.428 337 Y N 1.091 121.493 120.300 0.169 0.000 2.263 337 Y HA -0.174 4.376 4.550 0.001 0.000 0.292 337 Y C 2.413 178.498 175.900 0.308 0.000 1.130 337 Y CA 1.068 59.336 58.100 0.281 0.000 1.179 337 Y CB 0.111 38.762 38.460 0.319 0.000 0.998 337 Y HN 0.145 nan 8.280 nan 0.000 0.532 338 Q N -0.412 119.596 119.800 0.346 0.000 2.124 338 Q HA -0.207 4.134 4.340 0.001 0.000 0.202 338 Q C 2.556 178.679 176.000 0.205 0.000 0.977 338 Q CA 1.308 57.240 55.803 0.214 0.000 0.850 338 Q CB -0.309 28.524 28.738 0.159 0.000 0.901 338 Q HN 0.538 nan 8.270 nan 0.000 0.429 339 A N 0.707 123.622 122.820 0.160 0.000 1.902 339 A HA -0.175 4.146 4.320 0.001 0.000 0.217 339 A C 2.018 179.672 177.584 0.116 0.000 1.181 339 A CA 1.050 53.150 52.037 0.105 0.000 0.623 339 A CB -0.580 18.454 19.000 0.057 0.000 0.818 339 A HN 0.323 nan 8.150 nan 0.000 0.443 340 L N -1.513 119.799 121.223 0.149 0.000 2.017 340 L HA -0.069 4.272 4.340 0.001 0.000 0.208 340 L C 2.146 179.085 176.870 0.115 0.000 1.073 340 L CA 1.895 56.800 54.840 0.109 0.000 0.745 340 L CB -0.794 41.331 42.059 0.111 0.000 0.894 340 L HN 0.364 nan 8.230 nan 0.000 0.432 341 F N -0.168 119.821 119.950 0.065 0.000 2.365 341 F HA -0.150 4.377 4.527 0.001 0.000 0.300 341 F C 2.179 177.990 175.800 0.018 0.000 1.090 341 F CA 0.998 59.023 58.000 0.041 0.000 1.408 341 F CB -0.705 38.316 39.000 0.034 0.000 1.060 341 F HN 0.254 nan 8.300 nan 0.000 0.534 342 N N 0.088 118.898 118.700 0.184 0.000 2.270 342 N HA -0.075 4.665 4.740 0.001 0.000 0.181 342 N C 1.883 177.425 175.510 0.053 0.000 1.016 342 N CA 0.766 53.877 53.050 0.101 0.000 0.870 342 N CB -0.469 38.066 38.487 0.081 0.000 0.979 342 N HN 0.234 nan 8.380 nan 0.000 0.431 343 L N 0.773 122.017 121.223 0.036 0.000 2.127 343 L HA -0.104 4.237 4.340 0.001 0.000 0.211 343 L C 1.768 178.633 176.870 -0.008 0.000 1.089 343 L CA 1.013 55.857 54.840 0.007 0.000 0.757 343 L CB -0.215 41.839 42.059 -0.008 0.000 0.899 343 L HN 0.110 nan 8.230 nan 0.000 0.434 344 E N -0.021 120.169 120.200 -0.017 0.000 2.427 344 E HA -0.024 4.327 4.350 0.001 0.000 0.196 344 E C 1.665 178.265 176.600 -0.000 0.000 1.028 344 E CA 0.841 57.223 56.400 -0.031 0.000 0.864 344 E CB 0.222 29.877 29.700 -0.076 0.000 0.813 344 E HN 0.520 nan 8.360 nan 0.000 0.514 345 G N 0.788 109.601 108.800 0.021 0.000 2.157 345 G HA2 -0.260 3.701 3.960 0.001 0.000 0.248 345 G HA3 -0.260 3.701 3.960 0.001 0.000 0.248 345 G C 0.359 175.283 174.900 0.040 0.000 0.979 345 G CA 0.376 45.492 45.100 0.027 0.000 0.650 345 G HN 0.165 nan 8.290 nan 0.000 0.529 346 V N 0.529 120.483 119.914 0.066 0.000 2.617 346 V HA 0.576 4.697 4.120 0.001 0.000 0.298 346 V C 0.057 176.212 176.094 0.103 0.000 1.048 346 V CA -0.349 62.007 62.300 0.092 0.000 0.964 346 V CB 1.872 33.788 31.823 0.156 0.000 1.004 346 V HN 0.299 nan 8.190 nan 0.000 0.466 347 D N 2.959 123.386 120.400 0.045 0.000 2.373 347 D HA 0.406 5.046 4.640 0.001 0.000 0.227 347 D C -0.753 175.501 176.300 -0.077 0.000 1.091 347 D CA -0.303 53.698 54.000 0.002 0.000 0.840 347 D CB 1.261 42.050 40.800 -0.017 0.000 1.060 347 D HN 0.335 nan 8.370 nan 0.000 0.502 348 L N 3.551 124.691 121.223 -0.139 0.000 2.292 348 L HA 0.465 4.805 4.340 0.001 0.000 0.284 348 L C -0.636 176.011 176.870 -0.372 0.000 1.065 348 L CA 0.049 54.644 54.840 -0.409 0.000 0.806 348 L CB 1.009 42.652 42.059 -0.695 0.000 1.175 348 L HN 0.385 nan 8.230 nan 0.000 0.431 349 E N 4.888 124.810 120.200 -0.463 0.000 2.246 349 E HA 0.324 4.675 4.350 0.001 0.000 0.266 349 E C -1.569 174.769 176.600 -0.436 0.000 0.880 349 E CA -0.374 55.835 56.400 -0.318 0.000 0.762 349 E CB 1.531 31.130 29.700 -0.169 0.000 1.180 349 E HN 0.391 nan 8.360 nan 0.000 0.416 350 F N 2.634 122.524 119.950 -0.099 0.000 2.391 350 F HA 0.316 4.844 4.527 0.001 0.000 0.359 350 F C 0.890 176.651 175.800 -0.065 0.000 1.122 350 F CA -1.000 56.946 58.000 -0.091 0.000 1.120 350 F CB 0.724 39.673 39.000 -0.085 0.000 1.142 350 F HN 0.091 nan 8.300 nan 0.000 0.483 351 R N 2.308 122.855 120.500 0.078 0.000 2.590 351 R HA -0.002 4.338 4.340 0.001 0.000 0.274 351 R C 0.697 177.031 176.300 0.058 0.000 1.061 351 R CA -0.095 56.031 56.100 0.042 0.000 1.081 351 R CB 0.444 30.750 30.300 0.010 0.000 0.984 351 R HN 0.651 nan 8.270 nan 0.000 0.448 352 D N 2.378 122.797 120.400 0.033 0.000 2.158 352 D HA -0.213 4.427 4.640 0.001 0.000 0.197 352 D C 1.621 177.929 176.300 0.013 0.000 0.995 352 D CA 1.802 55.814 54.000 0.020 0.000 0.846 352 D CB 0.149 40.954 40.800 0.008 0.000 0.941 352 D HN 0.677 nan 8.370 nan 0.000 0.456 353 E N 0.769 120.976 120.200 0.012 0.000 2.209 353 E HA -0.133 4.218 4.350 0.001 0.000 0.196 353 E C 1.961 178.569 176.600 0.012 0.000 0.993 353 E CA 1.245 57.649 56.400 0.007 0.000 0.819 353 E CB -0.130 29.572 29.700 0.004 0.000 0.745 353 E HN 0.194 nan 8.360 nan 0.000 0.477 354 A N 1.774 124.611 122.820 0.028 0.000 1.898 354 A HA 0.011 4.332 4.320 0.001 0.000 0.214 354 A C 2.292 179.889 177.584 0.021 0.000 1.183 354 A CA 0.755 52.817 52.037 0.042 0.000 0.622 354 A CB -0.553 18.504 19.000 0.096 0.000 0.824 354 A HN 0.229 nan 8.150 nan 0.000 0.444 355 L N -0.400 120.827 121.223 0.007 0.000 2.042 355 L HA -0.203 4.138 4.340 0.001 0.000 0.210 355 L C 2.371 179.218 176.870 -0.038 0.000 1.076 355 L CA 1.669 56.479 54.840 -0.049 0.000 0.749 355 L CB -0.561 41.462 42.059 -0.060 0.000 0.893 355 L HN 0.358 nan 8.230 nan 0.000 0.432 356 D N 0.096 120.484 120.400 -0.019 0.000 2.144 356 D HA -0.154 4.487 4.640 0.001 0.000 0.199 356 D C 2.145 178.436 176.300 -0.014 0.000 0.984 356 D CA 1.346 55.336 54.000 -0.016 0.000 0.834 356 D CB 0.203 40.997 40.800 -0.009 0.000 0.955 356 D HN 0.257 nan 8.370 nan 0.000 0.465 357 A N 0.229 123.043 122.820 -0.009 0.000 1.933 357 A HA -0.101 4.219 4.320 0.001 0.000 0.218 357 A C 2.475 180.052 177.584 -0.012 0.000 1.175 357 A CA 0.987 53.020 52.037 -0.007 0.000 0.628 357 A CB -0.602 18.398 19.000 0.000 0.000 0.814 357 A HN 0.343 nan 8.150 nan 0.000 0.444 358 I N -0.413 120.144 120.570 -0.022 0.000 2.233 358 I HA -0.218 3.952 4.170 0.001 0.000 0.243 358 I C 2.984 179.084 176.117 -0.029 0.000 1.093 358 I CA 0.937 62.218 61.300 -0.032 0.000 1.380 358 I CB -0.484 37.478 38.000 -0.062 0.000 1.067 358 I HN 0.335 nan 8.210 nan 0.000 0.413 359 A N 1.336 124.138 122.820 -0.031 0.000 1.883 359 A HA -0.249 4.071 4.320 0.001 0.000 0.217 359 A C 2.327 179.902 177.584 -0.014 0.000 1.186 359 A CA 1.863 53.885 52.037 -0.024 0.000 0.624 359 A CB -0.552 18.433 19.000 -0.025 0.000 0.822 359 A HN 0.335 nan 8.150 nan 0.000 0.444 360 K N -0.150 120.243 120.400 -0.012 0.000 2.063 360 K HA -0.171 4.149 4.320 0.001 0.000 0.208 360 K C 2.084 178.681 176.600 -0.004 0.000 1.048 360 K CA 1.714 57.997 56.287 -0.006 0.000 0.928 360 K CB -0.202 32.295 32.500 -0.005 0.000 0.713 360 K HN 0.447 nan 8.250 nan 0.000 0.442 361 K N 0.424 120.821 120.400 -0.005 0.000 2.057 361 K HA -0.102 4.218 4.320 0.001 0.000 0.207 361 K C 2.266 178.865 176.600 -0.001 0.000 1.049 361 K CA 1.242 57.527 56.287 -0.003 0.000 0.931 361 K CB -0.155 32.343 32.500 -0.004 0.000 0.714 361 K HN 0.137 nan 8.250 nan 0.000 0.440 362 A N 1.331 124.148 122.820 -0.004 0.000 1.969 362 A HA -0.125 4.196 4.320 0.001 0.000 0.218 362 A C 2.109 179.695 177.584 0.003 0.000 1.169 362 A CA 1.331 53.368 52.037 -0.001 0.000 0.635 362 A CB -0.406 18.591 19.000 -0.005 0.000 0.810 362 A HN 0.183 nan 8.150 nan 0.000 0.445 363 M N -0.695 118.905 119.600 0.001 0.000 2.200 363 M HA -0.071 4.409 4.480 0.001 0.000 0.265 363 M C 2.463 178.767 176.300 0.006 0.000 1.066 363 M CA 1.221 56.524 55.300 0.004 0.000 1.127 363 M CB -0.353 32.248 32.600 0.002 0.000 1.379 363 M HN 0.455 nan 8.290 nan 0.000 0.420 364 A N 0.609 123.433 122.820 0.005 0.000 2.015 364 A HA -0.114 4.207 4.320 0.001 0.000 0.219 364 A C 2.144 179.733 177.584 0.009 0.000 1.163 364 A CA 1.295 53.336 52.037 0.007 0.000 0.646 364 A CB -0.501 18.502 19.000 0.005 0.000 0.806 364 A HN 0.447 nan 8.150 nan 0.000 0.448 365 R N -0.767 119.738 120.500 0.009 0.000 2.200 365 R HA -0.022 4.318 4.340 0.001 0.000 0.208 365 R C 1.090 177.399 176.300 0.014 0.000 1.033 365 R CA 0.983 57.090 56.100 0.011 0.000 1.000 365 R CB -0.184 30.123 30.300 0.011 0.000 0.906 365 R HN 0.744 nan 8.270 nan 0.000 0.462 366 K N -1.088 119.320 120.400 0.014 0.000 3.529 366 K HA -0.216 4.105 4.320 0.001 0.000 0.313 366 K C 0.365 176.977 176.600 0.020 0.000 1.316 366 K CA 1.850 58.148 56.287 0.018 0.000 0.988 366 K CB -2.275 30.238 32.500 0.020 0.000 1.252 366 K HN 0.061 nan 8.250 nan 0.000 0.438 367 T N 0.571 115.136 114.554 0.018 0.000 2.915 367 T HA 0.171 4.521 4.350 0.001 0.000 0.269 367 T C 1.416 176.129 174.700 0.021 0.000 1.071 367 T CA 1.690 63.803 62.100 0.021 0.000 1.132 367 T CB -0.204 68.676 68.868 0.019 0.000 0.878 367 T HN 0.968 nan 8.240 nan 0.000 0.479 368 G N 0.718 109.529 108.800 0.017 0.000 2.488 368 G HA2 -0.067 3.894 3.960 0.001 0.000 0.237 368 G HA3 -0.067 3.894 3.960 0.001 0.000 0.237 368 G C 0.958 175.864 174.900 0.011 0.000 1.209 368 G CA -0.008 45.101 45.100 0.015 0.000 0.929 368 G HN 0.562 nan 8.290 nan 0.000 0.578 369 A N -0.489 122.338 122.820 0.011 0.000 2.014 369 A HA 0.170 4.490 4.320 0.001 0.000 0.218 369 A C 2.345 179.937 177.584 0.013 0.000 1.163 369 A CA 1.985 54.026 52.037 0.007 0.000 0.652 369 A CB -0.320 18.683 19.000 0.005 0.000 0.808 369 A HN 0.627 nan 8.150 nan 0.000 0.449 370 R N -0.725 119.787 120.500 0.020 0.000 2.120 370 R HA -0.119 4.221 4.340 0.001 0.000 0.234 370 R C 1.966 178.282 176.300 0.026 0.000 1.123 370 R CA 1.114 57.230 56.100 0.025 0.000 0.975 370 R CB -0.380 29.938 30.300 0.030 0.000 0.866 370 R HN 0.507 nan 8.270 nan 0.000 0.446 371 G N -0.001 108.812 108.800 0.021 0.000 2.985 371 G HA2 -0.019 3.942 3.960 0.001 0.000 0.209 371 G HA3 -0.019 3.942 3.960 0.001 0.000 0.209 371 G C 1.260 176.170 174.900 0.016 0.000 1.165 371 G CA -0.215 44.897 45.100 0.020 0.000 0.776 371 G HN 0.111 nan 8.290 nan 0.000 0.541 372 L N -0.199 121.031 121.223 0.013 0.000 2.072 372 L HA 0.019 4.360 4.340 0.001 0.000 0.205 372 L C 2.878 179.758 176.870 0.018 0.000 1.079 372 L CA 1.132 55.973 54.840 0.002 0.000 0.752 372 L CB -0.254 41.799 42.059 -0.010 0.000 0.906 372 L HN 0.236 nan 8.230 nan 0.000 0.436 373 R N 0.491 121.019 120.500 0.046 0.000 2.081 373 R HA -0.167 4.173 4.340 0.001 0.000 0.235 373 R C 2.502 178.855 176.300 0.089 0.000 1.131 373 R CA 1.808 57.965 56.100 0.095 0.000 0.960 373 R CB -0.226 30.136 30.300 0.103 0.000 0.856 373 R HN 0.420 nan 8.270 nan 0.000 0.436 374 S N 0.486 116.222 115.700 0.059 0.000 2.382 374 S HA -0.131 4.339 4.470 0.001 0.000 0.228 374 S C 2.043 176.663 174.600 0.034 0.000 1.027 374 S CA 1.311 59.541 58.200 0.051 0.000 0.991 374 S CB -0.474 62.748 63.200 0.038 0.000 0.823 374 S HN 0.398 nan 8.310 nan 0.000 0.469 375 I N 1.285 121.866 120.570 0.018 0.000 2.233 375 I HA -0.095 4.076 4.170 0.001 0.000 0.243 375 I C 2.445 178.552 176.117 -0.017 0.000 1.093 375 I CA 0.887 62.188 61.300 0.001 0.000 1.380 375 I CB -0.494 37.502 38.000 -0.008 0.000 1.067 375 I HN 0.200 nan 8.210 nan 0.000 0.413 376 V N 0.779 120.672 119.914 -0.036 0.000 2.307 376 V HA -0.270 3.851 4.120 0.001 0.000 0.245 376 V C 2.519 178.525 176.094 -0.147 0.000 1.045 376 V CA 2.089 64.319 62.300 -0.117 0.000 1.024 376 V CB -0.651 31.064 31.823 -0.181 0.000 0.651 376 V HN 0.411 nan 8.190 nan 0.000 0.449 377 E N 0.957 121.143 120.200 -0.022 0.000 2.097 377 E HA -0.251 4.099 4.350 0.001 0.000 0.196 377 E C 2.094 178.719 176.600 0.040 0.000 1.000 377 E CA 1.933 58.377 56.400 0.073 0.000 0.804 377 E CB -0.470 29.324 29.700 0.158 0.000 0.740 377 E HN 0.538 nan 8.360 nan 0.000 0.454 378 A N 0.463 123.298 122.820 0.024 0.000 1.930 378 A HA 0.028 4.348 4.320 0.001 0.000 0.217 378 A C 2.412 180.005 177.584 0.015 0.000 1.175 378 A CA 1.813 53.864 52.037 0.023 0.000 0.627 378 A CB -0.886 18.124 19.000 0.017 0.000 0.815 378 A HN 0.401 nan 8.150 nan 0.000 0.443 379 A N -0.418 122.400 122.820 -0.004 0.000 1.930 379 A HA 0.056 4.376 4.320 0.001 0.000 0.217 379 A C 1.915 179.505 177.584 0.009 0.000 1.175 379 A CA 1.412 53.447 52.037 -0.002 0.000 0.627 379 A CB -0.422 18.572 19.000 -0.010 0.000 0.815 379 A HN 0.461 nan 8.150 nan 0.000 0.443 380 L N -0.133 121.092 121.223 0.003 0.000 2.607 380 L HA 0.130 4.471 4.340 0.001 0.000 0.228 380 L C 2.090 179.043 176.870 0.140 0.000 1.123 380 L CA -0.312 54.575 54.840 0.078 0.000 0.890 380 L CB -0.081 42.015 42.059 0.062 0.000 1.103 380 L HN 0.354 nan 8.230 nan 0.000 0.468 381 L N 0.751 122.033 121.223 0.097 0.000 1.955 381 L HA -0.252 4.089 4.340 0.001 0.000 0.213 381 L C 1.858 178.801 176.870 0.123 0.000 1.072 381 L CA 2.285 57.189 54.840 0.107 0.000 0.755 381 L CB -0.450 41.649 42.059 0.066 0.000 0.888 381 L HN 0.297 nan 8.230 nan 0.000 0.432 382 D N -0.564 119.896 120.400 0.100 0.000 2.123 382 D HA -0.160 4.480 4.640 0.001 0.000 0.196 382 D C 2.099 178.499 176.300 0.167 0.000 0.992 382 D CA 1.848 55.923 54.000 0.124 0.000 0.833 382 D CB -0.155 40.694 40.800 0.083 0.000 0.954 382 D HN 0.374 nan 8.370 nan 0.000 0.455 383 T N 0.254 114.893 114.554 0.141 0.000 2.746 383 T HA -0.091 4.259 4.350 0.001 0.000 0.267 383 T C 2.002 176.767 174.700 0.108 0.000 1.039 383 T CA 0.882 63.067 62.100 0.142 0.000 1.142 383 T CB -0.148 68.833 68.868 0.188 0.000 0.866 383 T HN 0.176 nan 8.240 nan 0.000 0.444 384 M N -0.211 119.455 119.600 0.111 0.000 2.394 384 M HA 0.010 4.490 4.480 0.001 0.000 0.264 384 M C 2.091 178.403 176.300 0.019 0.000 1.073 384 M CA 1.142 56.425 55.300 -0.029 0.000 1.111 384 M CB -0.318 32.297 32.600 0.026 0.000 1.401 384 M HN 0.281 nan 8.290 nan 0.000 0.448 385 Y N 2.124 122.416 120.300 -0.013 0.000 2.153 385 Y HA -0.219 4.332 4.550 0.001 0.000 0.289 385 Y C 1.588 177.479 175.900 -0.016 0.000 1.127 385 Y CA 2.090 60.184 58.100 -0.010 0.000 1.131 385 Y CB -0.182 38.282 38.460 0.007 0.000 0.995 385 Y HN 0.366 nan 8.280 nan 0.000 0.505 386 D N -0.566 119.729 120.400 -0.175 0.000 2.363 386 D HA -0.002 4.638 4.640 0.001 0.000 0.214 386 D C 1.692 177.909 176.300 -0.139 0.000 1.093 386 D CA 0.159 54.000 54.000 -0.264 0.000 0.837 386 D CB -0.522 40.226 40.800 -0.085 0.000 0.948 386 D HN 0.389 nan 8.370 nan 0.000 0.507 387 L N 1.027 122.183 121.223 -0.113 0.000 2.005 387 L HA 0.080 4.420 4.340 0.001 0.000 0.207 387 L C -0.866 175.941 176.870 -0.104 0.000 1.072 387 L CA 1.798 56.582 54.840 -0.093 0.000 0.744 387 L CB -1.249 40.726 42.059 -0.141 0.000 0.895 387 L HN -0.084 nan 8.230 nan 0.000 0.433 388 P HA -0.041 nan 4.420 nan 0.000 0.226 388 P C 1.329 178.571 177.300 -0.096 0.000 1.146 388 P CA 1.795 64.827 63.100 -0.113 0.000 0.773 388 P CB -0.223 31.402 31.700 -0.124 0.000 0.772 389 S N -1.039 114.593 115.700 -0.113 0.000 2.486 389 S HA 0.165 4.635 4.470 0.001 0.000 0.220 389 S C 1.039 175.613 174.600 -0.043 0.000 1.011 389 S CA 0.253 58.399 58.200 -0.089 0.000 0.921 389 S CB -0.623 62.501 63.200 -0.126 0.000 0.785 389 S HN 0.115 nan 8.310 nan 0.000 0.517 390 M N 0.688 120.272 119.600 -0.026 0.000 2.705 390 M HA 0.706 5.187 4.480 0.001 0.000 0.311 390 M C -1.475 174.845 176.300 0.033 0.000 1.214 390 M CA -0.938 54.375 55.300 0.021 0.000 0.920 390 M CB 1.789 34.421 32.600 0.053 0.000 1.687 390 M HN 0.005 nan 8.290 nan 0.000 0.481 391 E N 0.353 120.597 120.200 0.074 0.000 2.207 391 E HA 0.572 4.923 4.350 0.001 0.000 0.250 391 E C -1.747 174.941 176.600 0.148 0.000 0.890 391 E CA -0.352 56.095 56.400 0.077 0.000 0.749 391 E CB 0.969 30.701 29.700 0.054 0.000 1.193 391 E HN 0.824 nan 8.360 nan 0.000 0.423 392 D N 1.003 121.457 120.400 0.090 0.000 2.477 392 D HA 0.621 5.262 4.640 0.001 0.000 0.234 392 D C 1.034 177.341 176.300 0.011 0.000 1.048 392 D CA -0.205 53.823 54.000 0.047 0.000 0.959 392 D CB 1.456 42.160 40.800 -0.160 0.000 1.408 392 D HN 0.322 nan 8.370 nan 0.000 0.496 393 V N -0.657 119.250 119.914 -0.011 0.000 2.346 393 V HA 0.353 4.474 4.120 0.001 0.000 0.244 393 V C 0.960 177.042 176.094 -0.020 0.000 1.037 393 V CA 2.521 64.819 62.300 -0.003 0.000 1.029 393 V CB -0.686 31.138 31.823 0.002 0.000 0.663 393 V HN 0.930 nan 8.190 nan 0.000 0.454 394 E N -0.967 119.196 120.200 -0.062 0.000 2.433 394 E HA 0.721 5.071 4.350 0.001 0.000 0.278 394 E C -0.862 175.674 176.600 -0.107 0.000 0.976 394 E CA -0.344 56.016 56.400 -0.067 0.000 0.793 394 E CB 1.519 31.176 29.700 -0.072 0.000 1.311 394 E HN 0.398 nan 8.360 nan 0.000 0.460 395 K N 0.778 121.102 120.400 -0.126 0.000 2.324 395 K HA 0.621 4.942 4.320 0.001 0.000 0.253 395 K C -1.156 175.297 176.600 -0.246 0.000 0.932 395 K CA -0.659 55.527 56.287 -0.169 0.000 0.799 395 K CB 1.953 34.368 32.500 -0.142 0.000 1.154 395 K HN 0.366 nan 8.250 nan 0.000 0.425 396 V N 2.517 122.305 119.914 -0.210 0.000 2.378 396 V HA 0.374 4.495 4.120 0.001 0.000 0.288 396 V C -0.370 175.598 176.094 -0.210 0.000 1.016 396 V CA -1.033 61.139 62.300 -0.213 0.000 0.840 396 V CB 1.497 33.237 31.823 -0.137 0.000 0.994 396 V HN 0.611 nan 8.190 nan 0.000 0.431 397 V N 7.046 126.790 119.914 -0.284 0.000 2.348 397 V HA 0.442 4.563 4.120 0.001 0.000 0.270 397 V C 0.213 176.263 176.094 -0.073 0.000 1.037 397 V CA -0.230 61.952 62.300 -0.197 0.000 0.872 397 V CB 0.900 32.554 31.823 -0.283 0.000 1.002 397 V HN 0.799 nan 8.190 nan 0.000 0.464 398 I N 1.682 122.226 120.570 -0.045 0.000 2.947 398 I HA 0.564 4.734 4.170 0.001 0.000 0.314 398 I C 1.337 177.455 176.117 0.002 0.000 1.028 398 I CA -0.770 60.521 61.300 -0.015 0.000 1.077 398 I CB 1.641 39.627 38.000 -0.022 0.000 1.274 398 I HN 0.554 nan 8.210 nan 0.000 0.485 399 D N 1.390 121.794 120.400 0.006 0.000 2.178 399 D HA -0.229 4.412 4.640 0.001 0.000 0.201 399 D C 1.327 177.629 176.300 0.002 0.000 0.980 399 D CA 1.384 55.388 54.000 0.007 0.000 0.842 399 D CB -0.338 40.465 40.800 0.005 0.000 0.948 399 D HN 0.637 nan 8.370 nan 0.000 0.472 400 E N 0.587 120.786 120.200 -0.002 0.000 2.338 400 E HA -0.095 4.255 4.350 0.001 0.000 0.197 400 E C 2.152 178.751 176.600 -0.003 0.000 1.007 400 E CA 1.022 57.421 56.400 -0.003 0.000 0.849 400 E CB -0.255 29.442 29.700 -0.004 0.000 0.774 400 E HN 0.577 nan 8.360 nan 0.000 0.506 401 S N -0.549 115.148 115.700 -0.005 0.000 2.458 401 S HA 0.020 4.491 4.470 0.001 0.000 0.223 401 S C 2.031 176.631 174.600 -0.000 0.000 1.019 401 S CA 0.346 58.543 58.200 -0.006 0.000 0.937 401 S CB -0.032 63.158 63.200 -0.016 0.000 0.788 401 S HN 0.033 nan 8.310 nan 0.000 0.511 402 V N 2.338 122.254 119.914 0.004 0.000 2.326 402 V HA 0.060 4.181 4.120 0.001 0.000 0.237 402 V C 2.446 178.542 176.094 0.003 0.000 1.044 402 V CA 1.372 63.676 62.300 0.006 0.000 1.035 402 V CB -0.777 31.053 31.823 0.013 0.000 0.675 402 V HN 0.433 nan 8.190 nan 0.000 0.470 403 I N 1.623 122.195 120.570 0.002 0.000 2.052 403 I HA -0.268 3.903 4.170 0.001 0.000 0.235 403 I C 2.670 178.788 176.117 0.002 0.000 1.046 403 I CA 2.427 63.728 61.300 0.001 0.000 1.308 403 I CB -1.310 36.691 38.000 0.001 0.000 1.031 403 I HN 0.469 nan 8.210 nan 0.000 0.395 404 D N 0.164 120.565 120.400 0.002 0.000 2.178 404 D HA 0.099 4.739 4.640 0.001 0.000 0.202 404 D C 2.090 178.392 176.300 0.003 0.000 0.974 404 D CA 1.369 55.370 54.000 0.002 0.000 0.841 404 D CB -0.861 39.940 40.800 0.001 0.000 0.953 404 D HN 0.691 nan 8.370 nan 0.000 0.478 405 G N -2.060 106.742 108.800 0.003 0.000 2.180 405 G HA2 -0.137 3.823 3.960 0.001 0.000 0.263 405 G HA3 -0.137 3.823 3.960 0.001 0.000 0.263 405 G C 1.259 176.162 174.900 0.005 0.000 0.989 405 G CA 1.892 46.994 45.100 0.004 0.000 0.692 405 G HN 1.306 nan 8.290 nan 0.000 0.526 406 Q N -0.796 119.006 119.800 0.003 0.000 2.033 406 Q HA 0.508 4.848 4.340 0.001 0.000 0.196 406 Q C 1.889 177.892 176.000 0.005 0.000 0.970 406 Q CA 1.943 57.749 55.803 0.004 0.000 0.828 406 Q CB -0.222 28.518 28.738 0.003 0.000 0.895 406 Q HN 1.307 nan 8.270 nan 0.000 0.440 407 S N 0.460 116.161 115.700 0.002 0.000 2.585 407 S HA 0.389 4.859 4.470 0.001 0.000 0.277 407 S C -0.603 173.997 174.600 0.000 0.000 1.241 407 S CA -0.690 57.511 58.200 0.001 0.000 1.041 407 S CB 0.657 63.855 63.200 -0.003 0.000 0.987 407 S HN 0.551 nan 8.310 nan 0.000 0.512 408 E N 2.823 123.024 120.200 0.003 0.000 2.349 408 E HA 0.355 4.706 4.350 0.001 0.000 0.262 408 E C -2.207 174.386 176.600 -0.013 0.000 1.088 408 E CA -1.994 54.408 56.400 0.003 0.000 0.899 408 E CB -0.121 29.587 29.700 0.014 0.000 1.044 408 E HN 0.463 nan 8.360 nan 0.000 0.420 409 P HA -0.022 nan 4.420 nan 0.000 0.268 409 P C -0.308 176.958 177.300 -0.057 0.000 1.208 409 P CA -0.288 62.779 63.100 -0.053 0.000 0.777 409 P CB 0.326 31.986 31.700 -0.067 0.000 0.875 410 L N 2.846 124.022 121.223 -0.078 0.000 2.360 410 L HA 0.214 4.555 4.340 0.001 0.000 0.276 410 L C -0.926 175.872 176.870 -0.120 0.000 1.121 410 L CA 0.121 54.911 54.840 -0.083 0.000 0.845 410 L CB -0.229 41.782 42.059 -0.079 0.000 1.143 410 L HN 0.112 nan 8.230 nan 0.000 0.452 411 L N 6.910 128.043 121.223 -0.149 0.000 2.282 411 L HA 0.516 4.856 4.340 0.001 0.000 0.288 411 L C -0.362 176.252 176.870 -0.427 0.000 1.033 411 L CA 0.225 54.903 54.840 -0.270 0.000 0.807 411 L CB 1.276 43.169 42.059 -0.276 0.000 1.209 411 L HN 0.485 nan 8.230 nan 0.000 0.423 412 I N 3.157 123.467 120.570 -0.433 0.000 2.465 412 I HA 0.311 4.481 4.170 0.001 0.000 0.291 412 I C -1.093 174.771 176.117 -0.422 0.000 1.014 412 I CA -0.738 60.336 61.300 -0.377 0.000 1.093 412 I CB 1.480 39.383 38.000 -0.162 0.000 1.267 412 I HN 0.400 nan 8.210 nan 0.000 0.431 413 Y N 4.060 124.359 120.300 -0.002 0.000 2.454 413 Y HA 0.491 5.041 4.550 0.001 0.000 0.345 413 Y C 1.050 176.949 175.900 -0.002 0.000 0.970 413 Y CA -0.783 57.317 58.100 -0.001 0.000 1.204 413 Y CB 0.952 39.411 38.460 -0.001 0.000 1.122 413 Y HN 0.606 nan 8.280 nan 0.000 0.514 414 G N 3.430 112.291 108.800 0.101 0.000 2.432 414 G HA2 0.539 4.499 3.960 0.001 0.000 0.257 414 G HA3 0.539 4.499 3.960 0.001 0.000 0.257 414 G C -0.502 174.436 174.900 0.064 0.000 1.238 414 G CA -0.531 44.605 45.100 0.061 0.000 0.838 414 G HN 0.619 nan 8.290 nan 0.000 0.547 415 K N 0.000 120.427 120.400 0.045 0.000 2.780 415 K HA 0.000 4.320 4.320 0.001 0.000 0.191 415 K CA 0.000 56.308 56.287 0.035 0.000 0.838 415 K CB 0.000 32.522 32.500 0.036 0.000 1.064 415 K HN 0.000 nan 8.250 nan 0.000 0.543