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 3hte_1_A DATA FIRST_RESID 62 DATA SEQUENCE SALPTPHEIR NHLDDYVIGQ EQAKKVLAVA VYNHYKRLRN GDTSNGVELG DATA SEQUENCE KSNILLIGPT GSGKTLLAET LARLLDVPFT MADATTLTXA GYVGEDVENI DATA SEQUENCE IQKLLQKCDY DVQKAQRGIV YIDQIDKISR XXXXXXXXXX VSGEGVQQAL DATA SEQUENCE LKLIEGTXXX XXXXXXXXXX XXEFLQVDTS KILFICGGAF AGLDKVISHR DATA SEQUENCE VETGSGXXXX XXXXXXXDKA SEGELLAQVE PEDLIKFGLI PEFIGRLPVV DATA SEQUENCE ATLNELSEEA LIQILKEPKN ALTKQYQALF NLEGVDLEFR DEALDAIAKK DATA SEQUENCE AMARKTGARG LRSIVEAALL DTMYDLPSME DVEKVVIDES VIDGQSKPLL 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 0.000 174.599 174.600 -0.002 0.000 1.055 62 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 62 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 63 A N 0.279 123.102 122.820 0.004 0.000 2.355 63 A HA 0.805 5.126 4.320 0.000 0.000 0.324 63 A C -0.484 177.114 177.584 0.023 0.000 1.117 63 A CA -0.854 51.193 52.037 0.017 0.000 0.785 63 A CB 0.701 19.716 19.000 0.026 0.000 1.254 63 A HN 0.807 nan 8.150 nan 0.000 0.453 64 L N 1.948 123.195 121.223 0.039 0.000 2.464 64 L HA 0.328 4.668 4.340 0.000 0.000 0.264 64 L C -1.804 175.144 176.870 0.130 0.000 1.199 64 L CA -1.489 53.386 54.840 0.059 0.000 0.818 64 L CB 0.659 42.737 42.059 0.033 0.000 1.102 64 L HN 0.509 nan 8.230 nan 0.000 0.473 65 P HA 0.156 nan 4.420 nan 0.000 0.287 65 P C -0.534 176.891 177.300 0.208 0.000 1.294 65 P CA -0.560 62.629 63.100 0.148 0.000 0.776 65 P CB 0.786 32.560 31.700 0.123 0.000 0.889 66 T N 1.619 116.229 114.554 0.093 0.000 2.906 66 T HA 0.059 4.409 4.350 0.000 0.000 0.320 66 T C -1.657 172.996 174.700 -0.079 0.000 1.088 66 T CA -0.909 61.130 62.100 -0.102 0.000 1.120 66 T CB -0.390 68.402 68.868 -0.128 0.000 1.000 66 T HN 0.152 nan 8.240 nan 0.000 0.550 67 P HA -0.183 nan 4.420 nan 0.000 0.216 67 P C 1.585 178.887 177.300 0.003 0.000 1.154 67 P CA 1.506 64.562 63.100 -0.072 0.000 0.865 67 P CB -0.167 31.464 31.700 -0.114 0.000 0.789 68 H N -0.090 118.904 119.070 -0.126 0.000 2.265 68 H HA -0.184 4.372 4.556 0.000 0.000 0.293 68 H C 1.950 177.214 175.328 -0.107 0.000 1.089 68 H CA 1.753 57.740 56.048 -0.101 0.000 1.244 68 H CB -0.296 29.407 29.762 -0.098 0.000 1.355 68 H HN 0.308 nan 8.280 nan 0.000 0.485 69 E N 0.336 120.561 120.200 0.041 0.000 2.077 69 E HA -0.129 4.221 4.350 0.000 0.000 0.193 69 E C 2.402 178.955 176.600 -0.079 0.000 0.989 69 E CA 0.937 57.300 56.400 -0.061 0.000 0.800 69 E CB -0.004 29.710 29.700 0.023 0.000 0.746 69 E HN 0.476 nan 8.360 nan 0.000 0.452 70 I N 0.816 121.403 120.570 0.027 0.000 2.226 70 I HA -0.265 3.905 4.170 0.000 0.000 0.245 70 I C 2.755 178.880 176.117 0.014 0.000 1.100 70 I CA 1.052 62.390 61.300 0.063 0.000 1.374 70 I CB -0.317 37.729 38.000 0.076 0.000 1.057 70 I HN 0.046 nan 8.210 nan 0.000 0.413 71 R N 1.319 121.802 120.500 -0.029 0.000 2.081 71 R HA -0.215 4.125 4.340 0.000 0.000 0.235 71 R C 2.275 178.538 176.300 -0.062 0.000 1.131 71 R CA 1.793 57.864 56.100 -0.047 0.000 0.960 71 R CB -0.313 29.936 30.300 -0.084 0.000 0.856 71 R HN 0.276 nan 8.270 nan 0.000 0.436 72 N N 0.416 119.038 118.700 -0.129 0.000 2.104 72 N HA -0.200 4.540 4.740 0.000 0.000 0.190 72 N C 1.451 176.886 175.510 -0.125 0.000 1.024 72 N CA 1.521 54.466 53.050 -0.175 0.000 0.853 72 N CB -0.304 38.008 38.487 -0.291 0.000 1.008 72 N HN 0.421 nan 8.380 nan 0.000 0.424 73 H N -0.015 119.076 119.070 0.036 0.000 2.502 73 H HA 0.091 4.647 4.556 0.000 0.000 0.283 73 H C 2.028 177.417 175.328 0.102 0.000 1.015 73 H CA 0.316 56.408 56.048 0.073 0.000 1.298 73 H CB 0.052 29.833 29.762 0.032 0.000 1.411 73 H HN 0.246 nan 8.280 nan 0.000 0.556 74 L N 0.336 121.636 121.223 0.129 0.000 2.156 74 L HA -0.119 4.221 4.340 0.000 0.000 0.208 74 L C 1.915 178.852 176.870 0.112 0.000 1.095 74 L CA 0.731 55.623 54.840 0.086 0.000 0.770 74 L CB -0.089 41.983 42.059 0.022 0.000 0.914 74 L HN 0.041 nan 8.230 nan 0.000 0.439 75 D N 0.146 120.591 120.400 0.075 0.000 2.218 75 D HA -0.176 4.464 4.640 0.000 0.000 0.204 75 D C 1.596 177.936 176.300 0.067 0.000 0.976 75 D CA 1.080 55.108 54.000 0.047 0.000 0.853 75 D CB -0.090 40.715 40.800 0.008 0.000 0.939 75 D HN 0.315 nan 8.370 nan 0.000 0.481 76 D N -0.929 119.552 120.400 0.135 0.000 2.234 76 D HA -0.095 4.545 4.640 0.000 0.000 0.205 76 D C 1.446 177.708 176.300 -0.063 0.000 0.962 76 D CA 0.749 54.779 54.000 0.050 0.000 0.855 76 D CB -0.125 40.731 40.800 0.093 0.000 0.951 76 D HN 0.361 nan 8.370 nan 0.000 0.500 77 Y N -0.340 119.953 120.300 -0.012 0.000 2.507 77 Y HA 0.234 4.784 4.550 0.000 0.000 0.263 77 Y C 0.592 176.471 175.900 -0.034 0.000 1.093 77 Y CA -0.084 57.999 58.100 -0.029 0.000 1.285 77 Y CB 0.776 39.211 38.460 -0.041 0.000 1.115 77 Y HN -0.296 nan 8.280 nan 0.000 0.533 78 V N 2.063 122.049 119.914 0.119 0.000 2.588 78 V HA 0.322 4.442 4.120 0.000 0.000 0.304 78 V C -0.386 175.722 176.094 0.023 0.000 1.042 78 V CA -1.172 61.159 62.300 0.051 0.000 0.877 78 V CB 2.255 34.100 31.823 0.036 0.000 0.996 78 V HN -0.117 nan 8.190 nan 0.000 0.425 79 I N 3.575 124.149 120.570 0.006 0.000 2.396 79 I HA 0.646 4.816 4.170 0.000 0.000 0.292 79 I C 1.077 177.192 176.117 -0.004 0.000 0.999 79 I CA 0.746 62.043 61.300 -0.004 0.000 1.310 79 I CB 0.525 38.518 38.000 -0.013 0.000 1.404 79 I HN 0.956 nan 8.210 nan 0.000 0.496 80 G N 5.836 114.631 108.800 -0.007 0.000 2.641 80 G HA2 -0.264 3.696 3.960 0.000 0.000 0.254 80 G HA3 -0.264 3.696 3.960 0.000 0.000 0.254 80 G C -0.053 174.843 174.900 -0.006 0.000 1.315 80 G CA -0.018 45.077 45.100 -0.008 0.000 0.907 80 G HN 0.698 nan 8.290 nan 0.000 0.572 81 Q N -1.500 118.296 119.800 -0.006 0.000 2.487 81 Q HA -0.161 4.179 4.340 0.000 0.000 0.279 81 Q C 1.393 177.387 176.000 -0.010 0.000 1.228 81 Q CA 1.654 57.453 55.803 -0.005 0.000 0.873 81 Q CB -1.453 27.285 28.738 -0.000 0.000 1.260 81 Q HN 0.814 nan 8.270 nan 0.000 0.471 82 E N 0.474 120.665 120.200 -0.016 0.000 2.058 82 E HA -0.177 4.173 4.350 0.000 0.000 0.194 82 E C 1.696 178.280 176.600 -0.026 0.000 0.997 82 E CA 1.054 57.439 56.400 -0.025 0.000 0.801 82 E CB 0.173 29.855 29.700 -0.030 0.000 0.746 82 E HN 0.436 nan 8.360 nan 0.000 0.450 83 Q N 0.149 119.937 119.800 -0.021 0.000 2.030 83 Q HA -0.101 4.239 4.340 0.000 0.000 0.204 83 Q C 2.190 178.182 176.000 -0.014 0.000 0.986 83 Q CA 1.556 57.347 55.803 -0.019 0.000 0.843 83 Q CB -0.513 28.216 28.738 -0.016 0.000 0.904 83 Q HN 0.260 nan 8.270 nan 0.000 0.420 84 A N 1.062 123.877 122.820 -0.008 0.000 1.917 84 A HA -0.251 4.069 4.320 0.000 0.000 0.219 84 A C 2.130 179.714 177.584 0.000 0.000 1.182 84 A CA 2.099 54.135 52.037 -0.001 0.000 0.633 84 A CB -0.432 18.570 19.000 0.005 0.000 0.819 84 A HN 0.305 nan 8.150 nan 0.000 0.448 85 K N -0.366 120.030 120.400 -0.007 0.000 2.097 85 K HA -0.093 4.227 4.320 0.000 0.000 0.206 85 K C 2.512 179.104 176.600 -0.014 0.000 1.049 85 K CA 1.832 58.114 56.287 -0.009 0.000 0.933 85 K CB -0.265 32.226 32.500 -0.015 0.000 0.717 85 K HN 0.480 nan 8.250 nan 0.000 0.442 86 K N 0.832 121.217 120.400 -0.026 0.000 2.097 86 K HA -0.091 4.229 4.320 0.000 0.000 0.206 86 K C 2.098 178.692 176.600 -0.009 0.000 1.049 86 K CA 1.837 58.104 56.287 -0.034 0.000 0.933 86 K CB -1.142 31.330 32.500 -0.047 0.000 0.717 86 K HN 0.012 nan 8.250 nan 0.000 0.442 87 V N 1.337 121.252 119.914 0.001 0.000 2.237 87 V HA -0.228 3.892 4.120 0.000 0.000 0.245 87 V C 2.572 178.685 176.094 0.033 0.000 1.046 87 V CA 1.899 64.209 62.300 0.015 0.000 1.007 87 V CB -0.485 31.345 31.823 0.012 0.000 0.638 87 V HN 0.532 nan 8.190 nan 0.000 0.445 88 L N 0.152 121.394 121.223 0.032 0.000 2.043 88 L HA -0.243 4.097 4.340 0.000 0.000 0.212 88 L C 2.750 179.660 176.870 0.067 0.000 1.075 88 L CA 1.714 56.582 54.840 0.047 0.000 0.752 88 L CB -0.922 41.158 42.059 0.035 0.000 0.891 88 L HN 0.400 nan 8.230 nan 0.000 0.432 89 A N -0.243 122.609 122.820 0.052 0.000 1.883 89 A HA -0.177 4.143 4.320 0.000 0.000 0.217 89 A C 2.344 179.999 177.584 0.118 0.000 1.186 89 A CA 2.123 54.202 52.037 0.070 0.000 0.624 89 A CB -0.908 18.105 19.000 0.023 0.000 0.822 89 A HN 0.198 nan 8.150 nan 0.000 0.444 90 V N -0.240 119.728 119.914 0.090 0.000 2.307 90 V HA -0.226 3.895 4.120 0.000 0.000 0.245 90 V C 3.080 179.278 176.094 0.173 0.000 1.045 90 V CA 1.954 64.328 62.300 0.123 0.000 1.024 90 V CB -1.306 30.561 31.823 0.074 0.000 0.651 90 V HN 0.635 nan 8.190 nan 0.000 0.449 91 A N -0.299 122.597 122.820 0.125 0.000 1.908 91 A HA -0.182 4.138 4.320 0.000 0.000 0.218 91 A C 2.401 180.084 177.584 0.166 0.000 1.181 91 A CA 2.299 54.407 52.037 0.119 0.000 0.627 91 A CB -0.723 18.322 19.000 0.075 0.000 0.818 91 A HN 0.334 nan 8.150 nan 0.000 0.445 92 V N -1.607 118.420 119.914 0.188 0.000 2.307 92 V HA -0.246 3.874 4.120 0.000 0.000 0.245 92 V C 2.318 178.631 176.094 0.365 0.000 1.045 92 V CA 2.002 64.465 62.300 0.272 0.000 1.024 92 V CB -1.004 30.960 31.823 0.235 0.000 0.651 92 V HN 0.710 nan 8.190 nan 0.000 0.449 93 Y N 2.003 122.412 120.300 0.181 0.000 2.081 93 Y HA -0.297 4.253 4.550 0.000 0.000 0.280 93 Y C 2.539 178.533 175.900 0.156 0.000 1.163 93 Y CA 2.288 60.481 58.100 0.156 0.000 1.135 93 Y CB -0.394 38.125 38.460 0.099 0.000 0.970 93 Y HN 0.297 nan 8.280 nan 0.000 0.498 94 N N -0.619 118.214 118.700 0.222 0.000 2.149 94 N HA -0.224 4.516 4.740 0.000 0.000 0.188 94 N C 1.747 177.274 175.510 0.027 0.000 1.019 94 N CA 1.691 54.797 53.050 0.093 0.000 0.857 94 N CB -0.825 37.753 38.487 0.151 0.000 0.997 94 N HN 0.599 nan 8.380 nan 0.000 0.426 95 H N -0.149 118.915 119.070 -0.009 0.000 2.267 95 H HA -0.110 4.447 4.556 0.000 0.000 0.297 95 H C 1.487 176.704 175.328 -0.184 0.000 1.080 95 H CA 1.908 57.889 56.048 -0.111 0.000 1.278 95 H CB -0.475 29.189 29.762 -0.163 0.000 1.365 95 H HN 0.244 nan 8.280 nan 0.000 0.489 96 Y N -0.187 120.032 120.300 -0.135 0.000 2.439 96 Y HA -0.041 4.510 4.550 0.000 0.000 0.292 96 Y C 2.408 178.166 175.900 -0.236 0.000 1.130 96 Y CA 1.017 58.994 58.100 -0.204 0.000 1.254 96 Y CB 0.008 38.421 38.460 -0.077 0.000 1.000 96 Y HN 0.146 nan 8.280 nan 0.000 0.554 97 K N 0.947 121.249 120.400 -0.163 0.000 2.148 97 K HA -0.120 4.200 4.320 0.000 0.000 0.204 97 K C 2.123 178.631 176.600 -0.155 0.000 1.050 97 K CA 1.135 57.281 56.287 -0.235 0.000 0.942 97 K CB -0.133 32.124 32.500 -0.405 0.000 0.724 97 K HN 0.116 nan 8.250 nan 0.000 0.446 98 R N -0.101 120.299 120.500 -0.166 0.000 2.073 98 R HA 0.012 4.353 4.340 0.000 0.000 0.229 98 R C 2.129 178.333 176.300 -0.160 0.000 1.120 98 R CA 1.237 57.249 56.100 -0.147 0.000 0.967 98 R CB -0.235 29.971 30.300 -0.155 0.000 0.862 98 R HN 0.189 nan 8.270 nan 0.000 0.436 99 L N 0.111 121.195 121.223 -0.232 0.000 2.017 99 L HA -0.222 4.118 4.340 0.000 0.000 0.208 99 L C 3.186 179.997 176.870 -0.098 0.000 1.073 99 L CA 1.971 56.698 54.840 -0.188 0.000 0.745 99 L CB -0.911 41.001 42.059 -0.245 0.000 0.894 99 L HN 0.302 nan 8.230 nan 0.000 0.432 100 R N 0.391 120.846 120.500 -0.076 0.000 2.081 100 R HA -0.160 4.180 4.340 0.000 0.000 0.235 100 R C 1.808 178.080 176.300 -0.046 0.000 1.131 100 R CA 1.991 58.063 56.100 -0.047 0.000 0.960 100 R CB -1.491 28.784 30.300 -0.042 0.000 0.856 100 R HN 0.452 nan 8.270 nan 0.000 0.436 101 N N -0.583 118.083 118.700 -0.057 0.000 2.416 101 N HA 0.131 4.871 4.740 0.000 0.000 0.177 101 N C 0.718 176.203 175.510 -0.040 0.000 1.036 101 N CA 1.189 54.213 53.050 -0.043 0.000 0.901 101 N CB 0.468 38.929 38.487 -0.043 0.000 0.976 101 N HN 0.826 nan 8.380 nan 0.000 0.444 102 G N 1.507 110.276 108.800 -0.052 0.000 2.895 102 G HA2 -0.184 3.776 3.960 0.000 0.000 0.686 102 G HA3 -0.184 3.776 3.960 0.000 0.000 0.686 102 G C 0.260 175.132 174.900 -0.046 0.000 1.108 102 G CA 0.020 45.093 45.100 -0.046 0.000 0.761 102 G HN 0.225 nan 8.290 nan 0.000 0.611 103 D N 0.056 120.429 120.400 -0.046 0.000 2.178 103 D HA -0.037 4.603 4.640 0.000 0.000 0.201 103 D C 1.401 177.686 176.300 -0.024 0.000 0.980 103 D CA 1.770 55.748 54.000 -0.038 0.000 0.842 103 D CB -0.435 40.346 40.800 -0.033 0.000 0.948 103 D HN 0.792 nan 8.370 nan 0.000 0.472 104 T N -0.746 113.796 114.554 -0.020 0.000 2.868 104 T HA 0.393 4.743 4.350 0.000 0.000 0.292 104 T C -0.103 174.589 174.700 -0.013 0.000 1.028 104 T CA 0.329 62.420 62.100 -0.013 0.000 1.059 104 T CB 0.083 68.945 68.868 -0.010 0.000 0.991 104 T HN 0.327 nan 8.240 nan 0.000 0.531 105 S N 0.396 116.090 115.700 -0.009 0.000 3.493 105 S HA -0.098 4.372 4.470 0.000 0.000 0.825 105 S C -0.142 174.453 174.600 -0.007 0.000 1.181 105 S CA 0.074 58.269 58.200 -0.007 0.000 1.045 105 S CB -1.545 61.650 63.200 -0.008 0.000 0.630 105 S HN 1.385 nan 8.310 nan 0.000 0.345 106 N N -0.030 118.667 118.700 -0.004 0.000 2.501 106 N HA 0.570 5.310 4.740 0.000 0.000 0.245 106 N C 1.221 176.730 175.510 -0.001 0.000 0.974 106 N CA 0.235 53.284 53.050 -0.003 0.000 0.941 106 N CB 0.880 39.367 38.487 -0.001 0.000 1.122 106 N HN 2.271 nan 8.380 nan 0.000 0.507 107 G N -1.365 107.435 108.800 -0.001 0.000 2.168 107 G HA2 0.190 4.150 3.960 0.000 0.000 0.263 107 G HA3 0.190 4.150 3.960 0.000 0.000 0.263 107 G C 0.436 175.336 174.900 -0.000 0.000 0.977 107 G CA 0.897 45.997 45.100 -0.000 0.000 0.659 107 G HN 2.116 nan 8.290 nan 0.000 0.533 108 V N -3.040 116.874 119.914 -0.001 0.000 3.120 108 V HA 0.979 5.099 4.120 0.000 0.000 0.303 108 V C -0.321 175.771 176.094 -0.003 0.000 1.238 108 V CA 0.282 62.582 62.300 -0.001 0.000 1.008 108 V CB 1.462 33.286 31.823 0.001 0.000 1.064 108 V HN 1.488 nan 8.190 nan 0.000 0.434 109 E N 2.411 122.610 120.200 -0.002 0.000 2.130 109 E HA 0.859 5.209 4.350 0.000 0.000 0.284 109 E C -0.117 176.481 176.600 -0.004 0.000 1.018 109 E CA 0.009 56.406 56.400 -0.004 0.000 0.817 109 E CB 0.856 30.554 29.700 -0.004 0.000 1.078 109 E HN 2.592 nan 8.360 nan 0.000 0.396 110 L N 1.483 122.702 121.223 -0.008 0.000 2.483 110 L HA 0.736 5.076 4.340 0.000 0.000 0.276 110 L C 1.023 177.890 176.870 -0.004 0.000 1.213 110 L CA 0.022 54.858 54.840 -0.007 0.000 0.843 110 L CB 0.667 42.716 42.059 -0.017 0.000 1.107 110 L HN 0.961 nan 8.230 nan 0.000 0.487 111 G N 1.450 110.251 108.800 0.002 0.000 2.335 111 G HA2 0.671 4.631 3.960 0.000 0.000 0.314 111 G HA3 0.671 4.631 3.960 0.000 0.000 0.314 111 G C 0.282 175.192 174.900 0.018 0.000 1.129 111 G CA 0.258 45.362 45.100 0.007 0.000 0.912 111 G HN 1.450 nan 8.290 nan 0.000 0.443 112 K N 0.845 121.259 120.400 0.023 0.000 2.448 112 K HA 0.501 4.822 4.320 0.000 0.000 0.278 112 K C 0.719 177.350 176.600 0.053 0.000 1.009 112 K CA 0.164 56.485 56.287 0.056 0.000 0.995 112 K CB 0.386 32.926 32.500 0.066 0.000 0.917 112 K HN 1.420 nan 8.250 nan 0.000 0.481 113 S N 2.042 117.790 115.700 0.081 0.000 2.252 113 S HA 0.258 4.728 4.470 0.000 0.000 0.187 113 S C -0.523 174.091 174.600 0.024 0.000 1.587 113 S CA -1.058 57.169 58.200 0.046 0.000 1.215 113 S CB -0.317 62.916 63.200 0.053 0.000 1.085 113 S HN 0.625 nan 8.310 nan 0.000 0.466 114 N N 2.171 120.877 118.700 0.010 0.000 2.444 114 N HA 0.384 5.124 4.740 0.000 0.000 0.255 114 N C -0.215 175.300 175.510 0.008 0.000 1.255 114 N CA -0.024 53.031 53.050 0.008 0.000 0.933 114 N CB 0.690 39.194 38.487 0.028 0.000 1.143 114 N HN 0.573 nan 8.380 nan 0.000 0.453 115 I N 0.916 121.504 120.570 0.031 0.000 2.493 115 I HA 0.279 4.449 4.170 0.000 0.000 0.298 115 I C -0.460 175.697 176.117 0.066 0.000 0.998 115 I CA -0.944 60.382 61.300 0.044 0.000 1.137 115 I CB 1.792 39.827 38.000 0.057 0.000 1.310 115 I HN 0.170 nan 8.210 nan 0.000 0.445 116 L N 6.965 128.219 121.223 0.052 0.000 2.324 116 L HA 0.465 4.805 4.340 0.000 0.000 0.274 116 L C -0.988 175.917 176.870 0.057 0.000 1.012 116 L CA -0.134 54.745 54.840 0.065 0.000 0.859 116 L CB 0.797 42.871 42.059 0.026 0.000 1.224 116 L HN 0.462 nan 8.230 nan 0.000 0.429 117 L N 6.444 127.740 121.223 0.122 0.000 2.315 117 L HA 0.385 4.725 4.340 0.000 0.000 0.283 117 L C -0.432 176.511 176.870 0.123 0.000 1.089 117 L CA 0.004 54.922 54.840 0.128 0.000 0.833 117 L CB 0.682 42.868 42.059 0.213 0.000 1.170 117 L HN 0.574 nan 8.230 nan 0.000 0.442 118 I N 3.633 124.228 120.570 0.041 0.000 2.390 118 I HA 0.575 4.745 4.170 0.000 0.000 0.283 118 I C 0.340 176.488 176.117 0.051 0.000 1.016 118 I CA -0.258 61.057 61.300 0.024 0.000 1.151 118 I CB 1.630 39.517 38.000 -0.187 0.000 1.293 118 I HN 0.637 nan 8.210 nan 0.000 0.458 119 G N 6.034 114.897 108.800 0.105 0.000 2.703 119 G HA2 0.550 4.510 3.960 0.000 0.000 0.294 119 G HA3 0.550 4.510 3.960 0.000 0.000 0.294 119 G C -3.278 171.676 174.900 0.090 0.000 1.451 119 G CA -1.123 44.024 45.100 0.078 0.000 0.869 119 G HN 0.152 nan 8.290 nan 0.000 0.516 120 P HA 0.185 nan 4.420 nan 0.000 0.270 120 P C 0.482 177.818 177.300 0.061 0.000 1.221 120 P CA 0.108 63.245 63.100 0.062 0.000 0.788 120 P CB 0.300 32.027 31.700 0.045 0.000 0.904 121 T N 0.883 115.470 114.554 0.055 0.000 2.902 121 T HA 0.342 4.692 4.350 0.000 0.000 0.301 121 T C 1.132 175.857 174.700 0.043 0.000 1.012 121 T CA 0.961 63.093 62.100 0.053 0.000 1.151 121 T CB -0.490 68.405 68.868 0.045 0.000 0.946 121 T HN 0.845 nan 8.240 nan 0.000 0.542 122 G N 2.314 111.140 108.800 0.043 0.000 2.225 122 G HA2 -0.272 3.688 3.960 0.000 0.000 0.264 122 G HA3 -0.272 3.688 3.960 0.000 0.000 0.264 122 G C 0.679 175.593 174.900 0.025 0.000 1.060 122 G CA 0.262 45.380 45.100 0.030 0.000 0.833 122 G HN 1.016 nan 8.290 nan 0.000 0.498 123 S N -1.872 113.847 115.700 0.030 0.000 2.523 123 S HA 0.501 4.971 4.470 0.000 0.000 0.217 123 S C 1.839 176.449 174.600 0.016 0.000 0.996 123 S CA 1.022 59.236 58.200 0.024 0.000 0.921 123 S CB 0.971 64.190 63.200 0.032 0.000 0.829 123 S HN 2.251 nan 8.310 nan 0.000 0.495 124 G N 1.610 110.417 108.800 0.011 0.000 2.205 124 G HA2 -0.206 3.754 3.960 0.000 0.000 0.180 124 G HA3 -0.206 3.754 3.960 0.000 0.000 0.180 124 G C 0.736 175.620 174.900 -0.026 0.000 1.004 124 G CA 0.123 45.218 45.100 -0.008 0.000 0.670 124 G HN 0.399 nan 8.290 nan 0.000 0.496 125 K N 0.083 120.484 120.400 0.000 0.000 2.001 125 K HA -0.121 4.199 4.320 0.000 0.000 0.214 125 K C 2.546 179.036 176.600 -0.183 0.000 1.050 125 K CA 2.122 58.411 56.287 0.002 0.000 0.934 125 K CB -0.473 32.106 32.500 0.131 0.000 0.718 125 K HN 0.319 nan 8.250 nan 0.000 0.443 126 T N 2.039 116.450 114.554 -0.239 0.000 2.708 126 T HA -0.146 4.204 4.350 0.000 0.000 0.266 126 T C 1.800 176.310 174.700 -0.316 0.000 1.037 126 T CA 1.254 63.088 62.100 -0.444 0.000 1.146 126 T CB -0.307 68.445 68.868 -0.193 0.000 0.865 126 T HN 0.097 nan 8.240 nan 0.000 0.435 127 L N 1.052 122.169 121.223 -0.177 0.000 2.012 127 L HA -0.023 4.317 4.340 0.000 0.000 0.210 127 L C 2.224 178.983 176.870 -0.186 0.000 1.073 127 L CA 1.596 56.348 54.840 -0.147 0.000 0.748 127 L CB -0.870 41.151 42.059 -0.063 0.000 0.891 127 L HN 0.254 nan 8.230 nan 0.000 0.431 128 L N -0.729 120.406 121.223 -0.147 0.000 2.043 128 L HA -0.279 4.061 4.340 0.000 0.000 0.212 128 L C 2.639 179.398 176.870 -0.186 0.000 1.075 128 L CA 1.449 56.212 54.840 -0.128 0.000 0.752 128 L CB -0.922 41.097 42.059 -0.066 0.000 0.891 128 L HN 0.446 nan 8.230 nan 0.000 0.432 129 A N -0.062 122.612 122.820 -0.244 0.000 1.845 129 A HA -0.232 4.089 4.320 0.000 0.000 0.215 129 A C 2.123 179.359 177.584 -0.581 0.000 1.195 129 A CA 1.750 53.634 52.037 -0.255 0.000 0.616 129 A CB -0.606 18.281 19.000 -0.189 0.000 0.832 129 A HN 0.458 nan 8.150 nan 0.000 0.443 130 E N -0.764 118.928 120.200 -0.847 0.000 2.114 130 E HA -0.186 4.164 4.350 0.000 0.000 0.199 130 E C 2.096 178.309 176.600 -0.645 0.000 1.008 130 E CA 1.786 57.526 56.400 -1.099 0.000 0.810 130 E CB -0.452 28.866 29.700 -0.637 0.000 0.739 130 E HN 0.633 nan 8.360 nan 0.000 0.456 131 T N 1.942 116.224 114.554 -0.452 0.000 2.668 131 T HA -0.139 4.211 4.350 0.000 0.000 0.262 131 T C 1.929 176.409 174.700 -0.366 0.000 1.045 131 T CA 1.548 63.385 62.100 -0.437 0.000 1.152 131 T CB -0.335 68.291 68.868 -0.402 0.000 0.864 131 T HN 0.144 nan 8.240 nan 0.000 0.419 132 L N 1.318 122.385 121.223 -0.259 0.000 2.261 132 L HA 0.157 4.497 4.340 0.000 0.000 0.216 132 L C 2.473 179.250 176.870 -0.156 0.000 1.114 132 L CA 1.381 56.124 54.840 -0.162 0.000 0.777 132 L CB -1.512 40.504 42.059 -0.072 0.000 0.910 132 L HN 0.146 nan 8.230 nan 0.000 0.440 133 A N 0.389 123.082 122.820 -0.212 0.000 1.872 133 A HA -0.008 4.312 4.320 0.000 0.000 0.214 133 A C 2.770 180.255 177.584 -0.165 0.000 1.187 133 A CA 2.264 54.212 52.037 -0.149 0.000 0.614 133 A CB -0.803 18.086 19.000 -0.185 0.000 0.826 133 A HN 0.441 nan 8.150 nan 0.000 0.442 134 R N 0.294 120.652 120.500 -0.236 0.000 2.080 134 R HA -0.065 4.275 4.340 0.000 0.000 0.236 134 R C 1.973 178.155 176.300 -0.196 0.000 1.137 134 R CA 1.929 57.903 56.100 -0.210 0.000 0.943 134 R CB -1.986 28.152 30.300 -0.269 0.000 0.846 134 R HN 0.966 nan 8.270 nan 0.000 0.431 135 L N -1.145 119.939 121.223 -0.232 0.000 2.622 135 L HA 0.321 4.661 4.340 0.000 0.000 0.233 135 L C 1.428 178.205 176.870 -0.155 0.000 1.156 135 L CA 0.942 55.662 54.840 -0.200 0.000 0.866 135 L CB -0.017 41.919 42.059 -0.205 0.000 0.980 135 L HN 0.226 nan 8.230 nan 0.000 0.448 136 L N 0.715 121.839 121.223 -0.164 0.000 2.959 136 L HA 0.162 4.502 4.340 0.000 0.000 0.259 136 L C 0.130 176.897 176.870 -0.171 0.000 1.185 136 L CA -0.096 54.626 54.840 -0.197 0.000 0.998 136 L CB -0.141 41.742 42.059 -0.292 0.000 1.337 136 L HN 0.491 nan 8.230 nan 0.000 0.555 137 D N 0.136 120.460 120.400 -0.127 0.000 2.713 137 D HA -0.198 4.442 4.640 0.000 0.000 0.231 137 D C -0.387 175.870 176.300 -0.071 0.000 1.173 137 D CA 0.180 54.126 54.000 -0.090 0.000 0.628 137 D CB -1.644 39.109 40.800 -0.078 0.000 1.033 137 D HN 0.082 nan 8.370 nan 0.000 0.419 138 V N 0.943 120.821 119.914 -0.061 0.000 2.555 138 V HA 0.385 4.505 4.120 0.000 0.000 0.302 138 V C -1.745 174.378 176.094 0.047 0.000 1.038 138 V CA -1.577 60.720 62.300 -0.004 0.000 0.887 138 V CB 1.956 33.787 31.823 0.012 0.000 0.991 138 V HN 0.091 nan 8.190 nan 0.000 0.434 139 P HA 0.056 nan 4.420 nan 0.000 0.262 139 P C -1.093 176.282 177.300 0.125 0.000 1.182 139 P CA 0.334 63.468 63.100 0.056 0.000 0.761 139 P CB 0.306 32.009 31.700 0.005 0.000 0.795 140 F N 2.279 122.208 119.950 -0.034 0.000 2.551 140 F HA 0.614 5.142 4.527 0.000 0.000 0.316 140 F C -0.764 175.026 175.800 -0.017 0.000 1.089 140 F CA -0.329 57.656 58.000 -0.025 0.000 0.915 140 F CB 2.477 41.460 39.000 -0.029 0.000 1.186 140 F HN 0.281 nan 8.300 nan 0.000 0.456 141 T N 6.735 120.693 114.554 -0.993 0.000 2.993 141 T HA 0.538 4.889 4.350 0.000 0.000 0.312 141 T C -0.994 173.222 174.700 -0.807 0.000 1.115 141 T CA -0.610 61.076 62.100 -0.690 0.000 1.027 141 T CB 0.922 69.605 68.868 -0.309 0.000 1.116 141 T HN 0.692 nan 8.240 nan 0.000 0.464 142 M N 2.969 122.317 119.600 -0.421 0.000 2.528 142 M HA 0.822 5.302 4.480 0.000 0.000 0.318 142 M C -0.189 176.085 176.300 -0.044 0.000 1.195 142 M CA -0.753 54.468 55.300 -0.131 0.000 1.000 142 M CB 1.911 34.558 32.600 0.077 0.000 1.615 142 M HN 0.805 nan 8.290 nan 0.000 0.469 143 A N 0.993 123.822 122.820 0.015 0.000 2.606 143 A HA 0.620 4.940 4.320 0.000 0.000 0.293 143 A C -2.036 175.555 177.584 0.011 0.000 1.082 143 A CA -0.688 51.353 52.037 0.007 0.000 0.685 143 A CB 1.717 20.715 19.000 -0.003 0.000 1.284 143 A HN 0.701 nan 8.150 nan 0.000 0.408 144 D N 0.771 121.177 120.400 0.010 0.000 2.492 144 D HA 0.582 5.222 4.640 0.000 0.000 0.248 144 D C 0.939 177.233 176.300 -0.010 0.000 1.101 144 D CA 0.254 54.256 54.000 0.004 0.000 0.840 144 D CB 2.058 42.869 40.800 0.019 0.000 1.209 144 D HN 0.583 nan 8.370 nan 0.000 0.524 145 A N 2.711 125.515 122.820 -0.026 0.000 1.972 145 A HA -0.146 4.175 4.320 0.000 0.000 0.219 145 A C 1.948 179.514 177.584 -0.030 0.000 1.169 145 A CA 2.174 54.192 52.037 -0.031 0.000 0.635 145 A CB -0.720 18.250 19.000 -0.051 0.000 0.810 145 A HN 0.691 nan 8.150 nan 0.000 0.446 146 T N -2.242 112.295 114.554 -0.028 0.000 2.962 146 T HA -0.150 4.200 4.350 0.000 0.000 0.270 146 T C 1.835 176.525 174.700 -0.015 0.000 1.088 146 T CA 2.082 64.166 62.100 -0.025 0.000 1.127 146 T CB -1.105 67.750 68.868 -0.021 0.000 0.883 146 T HN 0.631 nan 8.240 nan 0.000 0.493 147 T N 0.794 115.343 114.554 -0.008 0.000 2.857 147 T HA 0.108 4.458 4.350 0.000 0.000 0.266 147 T C 1.989 176.688 174.700 -0.002 0.000 1.048 147 T CA 0.764 62.863 62.100 -0.002 0.000 1.139 147 T CB -0.718 68.153 68.868 0.005 0.000 0.874 147 T HN 0.450 nan 8.240 nan 0.000 0.455 148 L N 0.906 122.126 121.223 -0.004 0.000 2.179 148 L HA 0.131 4.472 4.340 0.000 0.000 0.208 148 L C 2.229 179.093 176.870 -0.009 0.000 1.096 148 L CA 0.524 55.363 54.840 -0.002 0.000 0.779 148 L CB -0.941 41.118 42.059 0.001 0.000 0.922 148 L HN 0.321 nan 8.230 nan 0.000 0.443 152 G N -2.203 106.596 108.800 -0.001 0.000 3.079 152 G HA2 0.448 4.409 3.960 0.000 0.000 0.233 152 G HA3 0.448 4.409 3.960 0.000 0.000 0.233 152 G C 0.807 175.709 174.900 0.004 0.000 1.062 152 G CA 1.566 46.666 45.100 0.000 0.000 0.809 152 G HN 1.908 nan 8.290 nan 0.000 0.535 153 Y N 0.400 120.704 120.300 0.005 0.000 2.465 153 Y HA 0.448 4.998 4.550 0.000 0.000 0.311 153 Y C 2.176 178.084 175.900 0.013 0.000 1.204 153 Y CA 0.668 58.774 58.100 0.010 0.000 1.272 153 Y CB -0.600 37.866 38.460 0.010 0.000 1.083 153 Y HN 0.168 nan 8.280 nan 0.000 0.508 154 V N 0.921 120.841 119.914 0.010 0.000 2.358 154 V HA -0.135 3.985 4.120 0.000 0.000 0.246 154 V C 2.516 178.622 176.094 0.020 0.000 1.047 154 V CA 2.746 65.053 62.300 0.012 0.000 1.035 154 V CB -0.754 31.073 31.823 0.006 0.000 0.658 154 V HN 0.553 nan 8.190 nan 0.000 0.452 155 G N -1.175 107.637 108.800 0.020 0.000 2.448 155 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 155 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 155 G C 1.548 176.469 174.900 0.036 0.000 1.127 155 G CA 1.378 46.494 45.100 0.026 0.000 0.766 155 G HN 0.742 nan 8.290 nan 0.000 0.552 156 E N 0.334 120.553 120.200 0.032 0.000 2.076 156 E HA -0.001 4.349 4.350 0.000 0.000 0.190 156 E C 2.124 178.750 176.600 0.044 0.000 0.979 156 E CA 1.631 58.055 56.400 0.040 0.000 0.807 156 E CB -1.444 28.275 29.700 0.031 0.000 0.761 156 E HN 0.571 nan 8.360 nan 0.000 0.454 157 D N 0.128 120.548 120.400 0.034 0.000 2.218 157 D HA -0.006 4.634 4.640 0.000 0.000 0.204 157 D C 2.187 178.510 176.300 0.039 0.000 0.976 157 D CA 1.338 55.357 54.000 0.032 0.000 0.853 157 D CB -0.675 40.139 40.800 0.023 0.000 0.939 157 D HN 0.291 nan 8.370 nan 0.000 0.481 158 V N 1.120 121.061 119.914 0.044 0.000 2.255 158 V HA -0.104 4.016 4.120 0.000 0.000 0.247 158 V C 3.237 179.371 176.094 0.067 0.000 1.051 158 V CA 2.807 65.140 62.300 0.055 0.000 1.018 158 V CB -0.869 30.986 31.823 0.053 0.000 0.641 158 V HN 0.754 nan 8.190 nan 0.000 0.445 159 E N -0.152 120.094 120.200 0.077 0.000 2.204 159 E HA -0.281 4.069 4.350 0.000 0.000 0.195 159 E C 1.873 178.509 176.600 0.060 0.000 0.990 159 E CA 1.851 58.306 56.400 0.091 0.000 0.821 159 E CB -1.704 28.078 29.700 0.137 0.000 0.750 159 E HN 0.885 nan 8.360 nan 0.000 0.477 160 N N 0.560 119.290 118.700 0.051 0.000 2.309 160 N HA 0.017 4.757 4.740 0.000 0.000 0.182 160 N C 2.168 177.691 175.510 0.021 0.000 1.018 160 N CA 1.336 54.407 53.050 0.036 0.000 0.876 160 N CB -0.489 38.017 38.487 0.032 0.000 0.972 160 N HN 0.547 nan 8.380 nan 0.000 0.434 161 I N 0.039 120.624 120.570 0.025 0.000 2.315 161 I HA -0.131 4.040 4.170 0.000 0.000 0.248 161 I C 1.752 177.866 176.117 -0.006 0.000 1.117 161 I CA 0.810 62.117 61.300 0.011 0.000 1.404 161 I CB -0.089 37.933 38.000 0.036 0.000 1.071 161 I HN 0.264 nan 8.210 nan 0.000 0.419 162 I N 1.159 121.733 120.570 0.007 0.000 2.286 162 I HA -0.261 3.909 4.170 0.000 0.000 0.245 162 I C 2.741 178.835 176.117 -0.038 0.000 1.104 162 I CA 1.607 62.895 61.300 -0.020 0.000 1.397 162 I CB -1.254 36.735 38.000 -0.019 0.000 1.072 162 I HN 0.462 nan 8.210 nan 0.000 0.417 163 Q N 1.344 121.133 119.800 -0.019 0.000 2.167 163 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 163 Q C 2.179 178.175 176.000 -0.007 0.000 0.970 163 Q CA 2.064 57.864 55.803 -0.006 0.000 0.855 163 Q CB -0.563 28.188 28.738 0.020 0.000 0.911 163 Q HN 0.426 nan 8.270 nan 0.000 0.438 164 K N 1.164 121.555 120.400 -0.016 0.000 2.148 164 K HA -0.023 4.297 4.320 0.000 0.000 0.204 164 K C 1.863 178.428 176.600 -0.058 0.000 1.050 164 K CA 1.224 57.493 56.287 -0.029 0.000 0.942 164 K CB -0.761 31.722 32.500 -0.029 0.000 0.724 164 K HN 0.299 nan 8.250 nan 0.000 0.446 165 L N 0.283 121.465 121.223 -0.068 0.000 2.044 165 L HA 0.119 4.459 4.340 0.000 0.000 0.205 165 L C 2.402 179.220 176.870 -0.088 0.000 1.075 165 L CA 1.334 56.121 54.840 -0.088 0.000 0.747 165 L CB -0.269 41.733 42.059 -0.094 0.000 0.903 165 L HN 0.369 nan 8.230 nan 0.000 0.435 166 L N -0.535 120.643 121.223 -0.074 0.000 2.042 166 L HA -0.286 4.054 4.340 0.000 0.000 0.210 166 L C 3.082 179.848 176.870 -0.173 0.000 1.076 166 L CA 1.809 56.602 54.840 -0.078 0.000 0.749 166 L CB -1.243 40.806 42.059 -0.015 0.000 0.893 166 L HN 0.505 nan 8.230 nan 0.000 0.432 167 Q N 0.584 120.300 119.800 -0.140 0.000 2.030 167 Q HA -0.283 4.057 4.340 0.000 0.000 0.204 167 Q C 2.479 178.304 176.000 -0.292 0.000 0.986 167 Q CA 2.636 58.300 55.803 -0.230 0.000 0.843 167 Q CB -1.187 27.510 28.738 -0.070 0.000 0.904 167 Q HN 0.582 nan 8.270 nan 0.000 0.420 168 K N -0.640 119.660 120.400 -0.167 0.000 2.439 168 K HA 0.098 4.418 4.320 0.000 0.000 0.197 168 K C 2.073 178.587 176.600 -0.143 0.000 1.041 168 K CA 1.125 57.334 56.287 -0.129 0.000 0.970 168 K CB -1.166 31.294 32.500 -0.067 0.000 0.773 168 K HN 0.734 nan 8.250 nan 0.000 0.479 169 C N 0.937 120.133 119.300 -0.174 0.000 2.618 169 C HA 0.116 4.576 4.460 0.000 0.000 0.264 169 C C 0.002 174.876 174.990 -0.193 0.000 1.334 169 C CA 0.138 59.072 59.018 -0.141 0.000 1.731 169 C CB -0.588 27.091 27.740 -0.101 0.000 1.852 169 C HN 0.780 nan 8.230 nan 0.000 0.566 170 D N -1.418 118.754 120.400 -0.380 0.000 3.068 170 D HA -0.219 4.421 4.640 0.000 0.000 0.218 170 D C 0.316 176.397 176.300 -0.364 0.000 1.145 170 D CA 1.198 54.915 54.000 -0.471 0.000 0.896 170 D CB -2.035 38.669 40.800 -0.160 0.000 1.105 170 D HN 0.691 nan 8.370 nan 0.000 0.423 171 Y N -2.893 117.395 120.300 -0.020 0.000 4.798 171 Y HA -0.294 4.256 4.550 0.000 0.000 0.237 171 Y C 0.629 176.513 175.900 -0.028 0.000 1.017 171 Y CA 0.632 58.715 58.100 -0.027 0.000 2.010 171 Y CB -1.757 36.690 38.460 -0.021 0.000 1.582 171 Y HN 0.214 nan 8.280 nan 0.000 0.621 172 D N 0.709 121.138 120.400 0.049 0.000 2.316 172 D HA 0.365 5.005 4.640 0.000 0.000 0.245 172 D C 0.978 177.282 176.300 0.008 0.000 1.171 172 D CA 0.072 54.091 54.000 0.031 0.000 0.856 172 D CB 1.651 42.459 40.800 0.012 0.000 1.090 172 D HN 0.008 nan 8.370 nan 0.000 0.476 173 V N 4.337 124.256 119.914 0.009 0.000 2.407 173 V HA -0.295 3.825 4.120 0.000 0.000 0.248 173 V C 2.412 178.501 176.094 -0.007 0.000 1.055 173 V CA 2.365 64.660 62.300 -0.008 0.000 1.049 173 V CB -0.708 31.111 31.823 -0.007 0.000 0.662 173 V HN 0.706 nan 8.190 nan 0.000 0.455 174 Q N 1.351 121.151 119.800 0.001 0.000 2.046 174 Q HA -0.173 4.167 4.340 0.000 0.000 0.200 174 Q C 2.207 178.212 176.000 0.007 0.000 0.975 174 Q CA 2.270 58.074 55.803 0.003 0.000 0.836 174 Q CB -0.639 28.102 28.738 0.006 0.000 0.896 174 Q HN 0.486 nan 8.270 nan 0.000 0.428 175 K N 1.111 121.514 120.400 0.004 0.000 2.097 175 K HA 0.065 4.385 4.320 0.000 0.000 0.206 175 K C 2.238 178.841 176.600 0.006 0.000 1.049 175 K CA 1.524 57.815 56.287 0.007 0.000 0.933 175 K CB -1.301 31.194 32.500 -0.008 0.000 0.717 175 K HN 0.533 nan 8.250 nan 0.000 0.442 176 A N 1.086 123.898 122.820 -0.014 0.000 1.933 176 A HA -0.250 4.070 4.320 0.000 0.000 0.218 176 A C 2.377 179.947 177.584 -0.024 0.000 1.175 176 A CA 1.826 53.846 52.037 -0.029 0.000 0.628 176 A CB -0.378 18.595 19.000 -0.044 0.000 0.814 176 A HN 0.718 nan 8.150 nan 0.000 0.444 177 Q N -0.871 118.921 119.800 -0.012 0.000 2.167 177 Q HA -0.115 4.226 4.340 0.000 0.000 0.202 177 Q C 2.196 178.199 176.000 0.004 0.000 0.970 177 Q CA 1.259 57.054 55.803 -0.013 0.000 0.855 177 Q CB -0.125 28.606 28.738 -0.012 0.000 0.911 177 Q HN 0.625 nan 8.270 nan 0.000 0.438 178 R N 0.333 120.867 120.500 0.057 0.000 2.193 178 R HA 0.029 4.369 4.340 0.000 0.000 0.213 178 R C 1.110 177.541 176.300 0.219 0.000 1.055 178 R CA 0.336 56.548 56.100 0.186 0.000 0.995 178 R CB -0.229 30.214 30.300 0.239 0.000 0.893 178 R HN 0.119 nan 8.270 nan 0.000 0.459 179 G N 1.263 110.116 108.800 0.088 0.000 2.760 179 G HA2 0.096 4.056 3.960 0.000 0.000 0.236 179 G HA3 0.096 4.056 3.960 0.000 0.000 0.236 179 G C -0.177 174.736 174.900 0.023 0.000 1.243 179 G CA -0.191 44.943 45.100 0.057 0.000 0.850 179 G HN 0.081 nan 8.290 nan 0.000 0.595 180 I N -0.160 120.442 120.570 0.054 0.000 2.474 180 I HA 0.342 4.512 4.170 0.000 0.000 0.294 180 I C -0.476 175.587 176.117 -0.089 0.000 1.005 180 I CA -0.855 60.463 61.300 0.030 0.000 1.113 180 I CB 2.317 40.465 38.000 0.248 0.000 1.289 180 I HN 0.073 nan 8.210 nan 0.000 0.436 181 V N 6.037 125.823 119.914 -0.214 0.000 2.444 181 V HA 0.277 4.397 4.120 0.000 0.000 0.294 181 V C -1.134 174.965 176.094 0.008 0.000 1.022 181 V CA -0.747 61.415 62.300 -0.229 0.000 0.850 181 V CB 1.640 33.254 31.823 -0.348 0.000 0.992 181 V HN 0.523 nan 8.190 nan 0.000 0.426 182 Y N 6.151 126.384 120.300 -0.111 0.000 2.334 182 Y HA 0.628 5.178 4.550 0.000 0.000 0.336 182 Y C -0.451 175.485 175.900 0.060 0.000 0.960 182 Y CA -1.032 57.108 58.100 0.066 0.000 1.164 182 Y CB 1.047 39.640 38.460 0.221 0.000 1.155 182 Y HN 0.459 nan 8.280 nan 0.000 0.478 183 I N 6.157 126.453 120.570 -0.457 0.000 2.312 183 I HA 0.179 4.349 4.170 0.000 0.000 0.290 183 I C -0.192 175.547 176.117 -0.630 0.000 1.008 183 I CA -0.440 60.644 61.300 -0.360 0.000 1.226 183 I CB 0.861 38.804 38.000 -0.094 0.000 1.371 183 I HN 0.653 nan 8.210 nan 0.000 0.468 184 D N 5.058 125.218 120.400 -0.400 0.000 2.229 184 D HA 0.259 4.899 4.640 0.000 0.000 0.249 184 D C 0.071 176.322 176.300 -0.081 0.000 1.027 184 D CA 0.178 54.056 54.000 -0.204 0.000 0.923 184 D CB 1.073 41.946 40.800 0.122 0.000 1.174 184 D HN 0.464 nan 8.370 nan 0.000 0.443 185 Q N 1.217 120.993 119.800 -0.041 0.000 2.478 185 Q HA -0.190 4.150 4.340 0.000 0.000 0.286 185 Q C 0.968 176.904 176.000 -0.107 0.000 1.299 185 Q CA 0.090 55.855 55.803 -0.063 0.000 0.826 185 Q CB -1.203 27.514 28.738 -0.035 0.000 1.199 185 Q HN 0.633 nan 8.270 nan 0.000 0.451 186 I N 0.651 121.155 120.570 -0.110 0.000 2.546 186 I HA -0.194 3.976 4.170 0.000 0.000 0.255 186 I C 2.115 178.104 176.117 -0.213 0.000 1.163 186 I CA 1.614 62.850 61.300 -0.107 0.000 1.457 186 I CB -0.271 37.741 38.000 0.020 0.000 1.092 186 I HN 0.447 nan 8.210 nan 0.000 0.434 187 D N 1.725 121.843 120.400 -0.469 0.000 2.263 187 D HA -0.190 4.450 4.640 0.000 0.000 0.208 187 D C 1.920 178.100 176.300 -0.200 0.000 0.971 187 D CA 1.506 55.094 54.000 -0.687 0.000 0.867 187 D CB -0.315 39.588 40.800 -1.495 0.000 0.929 187 D HN 0.242 nan 8.370 nan 0.000 0.492 188 K N 1.491 121.786 120.400 -0.175 0.000 2.217 188 K HA 0.119 4.439 4.320 0.000 0.000 0.202 188 K C 2.282 178.820 176.600 -0.102 0.000 1.051 188 K CA 1.076 57.297 56.287 -0.109 0.000 0.952 188 K CB -1.078 31.370 32.500 -0.086 0.000 0.736 188 K HN 0.622 nan 8.250 nan 0.000 0.453 189 I N -0.364 120.137 120.570 -0.115 0.000 3.793 189 I HA 0.121 4.291 4.170 0.000 0.000 0.315 189 I C 0.759 176.802 176.117 -0.123 0.000 1.275 189 I CA -0.153 61.078 61.300 -0.114 0.000 1.214 189 I CB -0.380 37.544 38.000 -0.126 0.000 1.018 189 I HN 0.151 nan 8.210 nan 0.000 0.439 190 S N 1.574 117.209 115.700 -0.108 0.000 2.559 190 S HA 0.323 4.793 4.470 0.000 0.000 0.282 190 S C 0.987 175.511 174.600 -0.126 0.000 1.336 190 S CA -0.021 58.121 58.200 -0.097 0.000 1.037 190 S CB 0.370 63.517 63.200 -0.088 0.000 0.853 190 S HN 0.732 nan 8.310 nan 0.000 0.523 203 S N 1.695 117.375 115.700 -0.034 0.000 2.383 203 S HA -0.046 4.424 4.470 0.000 0.000 0.227 203 S C 1.932 176.509 174.600 -0.039 0.000 1.026 203 S CA 1.846 60.028 58.200 -0.031 0.000 0.981 203 S CB -0.541 62.642 63.200 -0.028 0.000 0.818 203 S HN 0.788 nan 8.310 nan 0.000 0.472 204 G N 1.683 110.453 108.800 -0.050 0.000 2.394 204 G HA2 -0.151 3.809 3.960 0.000 0.000 0.215 204 G HA3 -0.151 3.809 3.960 0.000 0.000 0.215 204 G C 1.437 176.291 174.900 -0.075 0.000 1.165 204 G CA 0.727 45.788 45.100 -0.065 0.000 0.784 204 G HN 0.491 nan 8.290 nan 0.000 0.535 205 E N 1.383 121.541 120.200 -0.068 0.000 2.077 205 E HA -0.094 4.256 4.350 0.000 0.000 0.193 205 E C 2.705 179.276 176.600 -0.049 0.000 0.989 205 E CA 1.397 57.756 56.400 -0.068 0.000 0.800 205 E CB -0.852 28.818 29.700 -0.050 0.000 0.746 205 E HN 0.270 nan 8.360 nan 0.000 0.452 206 G N 0.833 109.612 108.800 -0.034 0.000 2.469 206 G HA2 -0.238 3.722 3.960 0.000 0.000 0.220 206 G HA3 -0.238 3.722 3.960 0.000 0.000 0.220 206 G C 1.812 176.703 174.900 -0.015 0.000 1.136 206 G CA 1.197 46.286 45.100 -0.019 0.000 0.759 206 G HN 0.266 nan 8.290 nan 0.000 0.562 207 V N 0.546 120.443 119.914 -0.027 0.000 2.358 207 V HA -0.237 3.883 4.120 0.000 0.000 0.246 207 V C 2.875 178.963 176.094 -0.010 0.000 1.047 207 V CA 2.145 64.434 62.300 -0.020 0.000 1.035 207 V CB -0.635 31.168 31.823 -0.034 0.000 0.658 207 V HN 0.463 nan 8.190 nan 0.000 0.452 208 Q N -0.276 119.487 119.800 -0.062 0.000 2.152 208 Q HA -0.324 4.016 4.340 0.000 0.000 0.206 208 Q C 2.288 178.369 176.000 0.134 0.000 0.985 208 Q CA 2.069 57.822 55.803 -0.084 0.000 0.863 208 Q CB -0.206 28.370 28.738 -0.270 0.000 0.904 208 Q HN 0.678 nan 8.270 nan 0.000 0.422 209 Q N -0.399 119.441 119.800 0.066 0.000 2.269 209 Q HA -0.014 4.326 4.340 0.000 0.000 0.201 209 Q C 1.846 177.877 176.000 0.052 0.000 0.946 209 Q CA 0.756 56.603 55.803 0.072 0.000 0.877 209 Q CB 0.095 28.855 28.738 0.037 0.000 0.963 209 Q HN 0.370 nan 8.270 nan 0.000 0.472 210 A N 0.368 123.211 122.820 0.039 0.000 1.930 210 A HA -0.083 4.237 4.320 0.000 0.000 0.215 210 A C 1.800 179.400 177.584 0.027 0.000 1.176 210 A CA 0.664 52.717 52.037 0.026 0.000 0.632 210 A CB -0.354 18.657 19.000 0.019 0.000 0.819 210 A HN 0.426 nan 8.150 nan 0.000 0.445 211 L N -0.890 120.365 121.223 0.054 0.000 2.395 211 L HA 0.084 4.424 4.340 0.000 0.000 0.218 211 L C 1.899 178.756 176.870 -0.021 0.000 1.130 211 L CA 1.008 55.874 54.840 0.043 0.000 0.826 211 L CB -0.348 41.789 42.059 0.130 0.000 0.941 211 L HN 0.322 nan 8.230 nan 0.000 0.451 212 L N -0.029 121.217 121.223 0.038 0.000 2.179 212 L HA -0.003 4.337 4.340 0.000 0.000 0.208 212 L C 2.660 179.465 176.870 -0.107 0.000 1.096 212 L CA 2.142 56.949 54.840 -0.054 0.000 0.779 212 L CB -1.031 41.068 42.059 0.067 0.000 0.922 212 L HN 0.241 nan 8.230 nan 0.000 0.443 213 K N -0.230 120.138 120.400 -0.054 0.000 2.097 213 K HA -0.100 4.220 4.320 0.000 0.000 0.206 213 K C 2.020 178.577 176.600 -0.072 0.000 1.049 213 K CA 1.817 58.077 56.287 -0.046 0.000 0.933 213 K CB -1.271 31.223 32.500 -0.011 0.000 0.717 213 K HN 0.478 nan 8.250 nan 0.000 0.442 214 L N -0.030 121.131 121.223 -0.104 0.000 1.944 214 L HA -0.215 4.125 4.340 0.000 0.000 0.218 214 L C 2.706 179.399 176.870 -0.295 0.000 1.075 214 L CA 2.043 56.800 54.840 -0.138 0.000 0.767 214 L CB -0.485 41.469 42.059 -0.175 0.000 0.890 214 L HN 0.387 nan 8.230 nan 0.000 0.434 215 I N -0.470 119.716 120.570 -0.639 0.000 2.182 215 I HA -0.394 3.776 4.170 0.000 0.000 0.248 215 I C 2.481 178.449 176.117 -0.249 0.000 1.073 215 I CA 1.619 62.462 61.300 -0.760 0.000 1.335 215 I CB -0.310 37.290 38.000 -0.667 0.000 1.031 215 I HN 0.410 nan 8.210 nan 0.000 0.420 216 E N 0.751 120.855 120.200 -0.160 0.000 2.004 216 E HA 0.123 4.473 4.350 0.000 0.000 0.192 216 E C 0.669 177.270 176.600 0.002 0.000 0.987 216 E CA 1.342 57.706 56.400 -0.060 0.000 0.822 216 E CB -0.063 29.605 29.700 -0.054 0.000 0.779 216 E HN 0.424 nan 8.360 nan 0.000 0.458 217 G N -1.583 107.223 108.800 0.010 0.000 2.312 217 G HA2 0.367 4.327 3.960 0.000 0.000 0.347 217 G HA3 0.367 4.327 3.960 0.000 0.000 0.347 217 G C -0.617 174.310 174.900 0.045 0.000 1.564 217 G CA -0.367 44.761 45.100 0.047 0.000 0.981 217 G HN 0.552 nan 8.290 nan 0.000 0.678 235 F N 0.033 119.990 119.950 0.012 0.000 2.480 235 F HA 0.689 5.216 4.527 0.000 0.000 0.329 235 F C 1.485 177.299 175.800 0.023 0.000 1.091 235 F CA 0.093 58.104 58.000 0.020 0.000 0.972 235 F CB 1.876 40.885 39.000 0.016 0.000 1.150 235 F HN 0.273 nan 8.300 nan 0.000 0.467 236 L N 3.699 124.488 121.223 -0.724 0.000 2.416 236 L HA 0.103 4.443 4.340 0.000 0.000 0.216 236 L C 1.411 178.066 176.870 -0.359 0.000 1.098 236 L CA 1.350 55.939 54.840 -0.418 0.000 0.840 236 L CB -1.662 40.194 42.059 -0.340 0.000 0.981 236 L HN 0.956 nan 8.230 nan 0.000 0.462 237 Q N -1.046 118.243 119.800 -0.851 0.000 2.468 237 Q HA -0.164 4.176 4.340 0.000 0.000 0.256 237 Q C -0.276 175.779 176.000 0.092 0.000 0.984 237 Q CA 0.696 56.724 55.803 0.374 0.000 1.110 237 Q CB -2.962 26.115 28.738 0.565 0.000 1.527 237 Q HN 0.649 nan 8.270 nan 0.000 0.535 238 V N 1.798 121.645 119.914 -0.111 0.000 3.319 238 V HA 0.181 4.301 4.120 0.000 0.000 0.303 238 V C 0.630 176.739 176.094 0.026 0.000 1.094 238 V CA 0.461 62.739 62.300 -0.036 0.000 1.106 238 V CB 0.949 32.727 31.823 -0.076 0.000 1.099 238 V HN 0.479 nan 8.190 nan 0.000 0.476 239 D N -0.155 120.265 120.400 0.032 0.000 2.329 239 D HA 0.152 4.792 4.640 0.000 0.000 0.232 239 D C 0.923 177.259 176.300 0.060 0.000 1.088 239 D CA -0.255 53.777 54.000 0.054 0.000 0.835 239 D CB 1.333 42.159 40.800 0.045 0.000 1.078 239 D HN 0.663 nan 8.370 nan 0.000 0.495 240 T N -0.141 114.471 114.554 0.096 0.000 3.155 240 T HA -0.105 4.245 4.350 0.000 0.000 0.264 240 T C 1.359 176.187 174.700 0.213 0.000 1.160 240 T CA 0.489 62.686 62.100 0.161 0.000 1.075 240 T CB -0.261 68.749 68.868 0.237 0.000 0.921 240 T HN 0.245 nan 8.240 nan 0.000 0.533 241 S N 2.383 118.161 115.700 0.130 0.000 2.404 241 S HA -0.067 4.403 4.470 0.000 0.000 0.216 241 S C 2.665 177.332 174.600 0.111 0.000 1.039 241 S CA 1.744 60.015 58.200 0.118 0.000 1.062 241 S CB -1.175 62.060 63.200 0.058 0.000 1.046 241 S HN 0.830 nan 8.310 nan 0.000 0.415 242 K N 1.849 122.273 120.400 0.040 0.000 2.148 242 K HA -0.189 4.131 4.320 0.000 0.000 0.213 242 K C 1.122 177.732 176.600 0.018 0.000 1.050 242 K CA 1.909 58.188 56.287 -0.015 0.000 0.932 242 K CB -1.897 30.580 32.500 -0.040 0.000 0.717 242 K HN 0.752 nan 8.250 nan 0.000 0.462 243 I N -1.898 118.672 120.570 -0.001 0.000 2.696 243 I HA 0.469 4.639 4.170 0.000 0.000 0.284 243 I C 0.290 176.282 176.117 -0.208 0.000 1.129 243 I CA -0.959 60.274 61.300 -0.111 0.000 1.410 243 I CB 0.674 38.511 38.000 -0.272 0.000 1.399 243 I HN 0.198 nan 8.210 nan 0.000 0.579 244 L N 6.396 127.399 121.223 -0.366 0.000 2.305 244 L HA 0.485 4.825 4.340 0.000 0.000 0.281 244 L C -1.191 175.392 176.870 -0.479 0.000 1.085 244 L CA 0.285 54.769 54.840 -0.594 0.000 0.813 244 L CB 0.577 42.088 42.059 -0.913 0.000 1.157 244 L HN 0.492 nan 8.230 nan 0.000 0.436 245 F N 5.907 125.767 119.950 -0.150 0.000 2.426 245 F HA 0.544 5.071 4.527 0.000 0.000 0.348 245 F C 0.008 175.787 175.800 -0.036 0.000 1.124 245 F CA -0.372 57.584 58.000 -0.072 0.000 1.008 245 F CB 1.192 40.141 39.000 -0.084 0.000 1.139 245 F HN 0.251 nan 8.300 nan 0.000 0.452 246 I N 3.333 124.017 120.570 0.190 0.000 2.406 246 I HA 0.377 4.547 4.170 0.000 0.000 0.290 246 I C -1.114 175.084 176.117 0.135 0.000 0.999 246 I CA -0.522 60.900 61.300 0.204 0.000 1.124 246 I CB 1.648 39.834 38.000 0.310 0.000 1.289 246 I HN 0.491 nan 8.210 nan 0.000 0.441 247 C N 4.991 124.349 119.300 0.097 0.000 2.321 247 C HA 0.660 5.120 4.460 0.000 0.000 0.323 247 C C 0.757 175.787 174.990 0.066 0.000 1.191 247 C CA -0.746 58.270 59.018 -0.004 0.000 1.455 247 C CB 0.204 28.020 27.740 0.127 0.000 2.083 247 C HN 0.928 nan 8.230 nan 0.000 0.442 248 G N 1.741 110.507 108.800 -0.057 0.000 2.389 248 G HA2 0.755 4.715 3.960 0.000 0.000 0.317 248 G HA3 0.755 4.715 3.960 0.000 0.000 0.317 248 G C -0.259 174.743 174.900 0.171 0.000 1.137 248 G CA -0.247 44.985 45.100 0.220 0.000 0.870 248 G HN 1.137 nan 8.290 nan 0.000 0.496 249 G N -1.217 107.741 108.800 0.264 0.000 2.673 249 G HA2 0.632 4.592 3.960 0.000 0.000 0.292 249 G HA3 0.632 4.592 3.960 0.000 0.000 0.292 249 G C 0.346 175.391 174.900 0.241 0.000 1.450 249 G CA 0.432 45.625 45.100 0.156 0.000 0.837 249 G HN 1.067 nan 8.290 nan 0.000 0.505 250 A N 0.237 123.099 122.820 0.071 0.000 1.874 250 A HA 0.487 4.807 4.320 0.000 0.000 0.214 250 A C 0.992 178.696 177.584 0.200 0.000 1.189 250 A CA 1.045 53.152 52.037 0.116 0.000 0.615 250 A CB -0.707 18.326 19.000 0.054 0.000 0.830 250 A HN 1.490 nan 8.150 nan 0.000 0.443 251 F N -1.827 118.086 119.950 -0.062 0.000 2.797 251 F HA -0.258 4.269 4.527 -0.000 0.000 0.273 251 F C 1.538 177.312 175.800 -0.044 0.000 1.020 251 F CA 0.105 57.970 58.000 -0.224 0.000 0.961 251 F CB -1.667 37.048 39.000 -0.475 0.000 1.020 251 F HN 0.316 nan 8.300 nan 0.000 0.840 252 A N 0.845 123.780 122.820 0.192 0.000 1.902 252 A HA 0.006 4.327 4.320 0.000 0.000 0.217 252 A C 2.409 180.125 177.584 0.219 0.000 1.181 252 A CA 1.896 54.034 52.037 0.169 0.000 0.623 252 A CB -0.844 18.230 19.000 0.124 0.000 0.818 252 A HN 0.839 nan 8.150 nan 0.000 0.443 253 G N -0.732 108.304 108.800 0.393 0.000 2.511 253 G HA2 0.027 3.987 3.960 0.000 0.000 0.217 253 G HA3 0.027 3.987 3.960 0.000 0.000 0.217 253 G C 1.375 176.515 174.900 0.400 0.000 1.133 253 G CA 0.865 46.197 45.100 0.387 0.000 0.792 253 G HN 0.451 nan 8.290 nan 0.000 0.539 254 L N 1.301 122.745 121.223 0.369 0.000 2.081 254 L HA -0.099 4.241 4.340 0.000 0.000 0.212 254 L C 2.126 179.053 176.870 0.095 0.000 1.080 254 L CA 2.344 57.264 54.840 0.133 0.000 0.754 254 L CB -0.531 41.417 42.059 -0.184 0.000 0.893 254 L HN 0.193 nan 8.230 nan 0.000 0.433 255 D N -0.300 120.154 120.400 0.090 0.000 2.149 255 D HA -0.216 4.424 4.640 0.000 0.000 0.198 255 D C 2.152 178.499 176.300 0.078 0.000 0.990 255 D CA 2.024 56.063 54.000 0.065 0.000 0.839 255 D CB 0.232 41.069 40.800 0.063 0.000 0.948 255 D HN 0.467 nan 8.370 nan 0.000 0.460 256 K N 0.410 120.872 120.400 0.104 0.000 2.076 256 K HA 0.066 4.386 4.320 0.000 0.000 0.204 256 K C 2.388 179.058 176.600 0.117 0.000 1.051 256 K CA 1.182 57.529 56.287 0.100 0.000 0.949 256 K CB -1.324 31.232 32.500 0.092 0.000 0.726 256 K HN 0.141 nan 8.250 nan 0.000 0.443 257 V N 1.016 121.007 119.914 0.128 0.000 2.407 257 V HA -0.172 3.948 4.120 0.000 0.000 0.248 257 V C 2.284 178.457 176.094 0.133 0.000 1.055 257 V CA 1.984 64.361 62.300 0.129 0.000 1.049 257 V CB -0.394 31.515 31.823 0.143 0.000 0.662 257 V HN 0.561 nan 8.190 nan 0.000 0.455 258 I N 0.302 120.930 120.570 0.097 0.000 2.286 258 I HA -0.189 3.981 4.170 0.000 0.000 0.248 258 I C 2.582 178.741 176.117 0.069 0.000 1.115 258 I CA 1.802 63.142 61.300 0.066 0.000 1.392 258 I CB -0.603 37.416 38.000 0.031 0.000 1.065 258 I HN 0.283 nan 8.210 nan 0.000 0.418 259 S N -0.604 115.143 115.700 0.078 0.000 2.383 259 S HA -0.220 4.250 4.470 0.000 0.000 0.227 259 S C 2.030 176.676 174.600 0.077 0.000 1.026 259 S CA 1.084 59.323 58.200 0.065 0.000 0.981 259 S CB -0.530 62.710 63.200 0.066 0.000 0.818 259 S HN 0.517 nan 8.310 nan 0.000 0.472 260 H N 1.774 120.860 119.070 0.027 0.000 2.428 260 H HA 0.087 4.643 4.556 0.000 0.000 0.296 260 H C 2.382 177.722 175.328 0.020 0.000 1.062 260 H CA 1.430 57.492 56.048 0.024 0.000 1.350 260 H CB -0.067 29.712 29.762 0.028 0.000 1.403 260 H HN 0.331 nan 8.280 nan 0.000 0.533 261 R N 0.414 120.987 120.500 0.122 0.000 2.092 261 R HA -0.064 4.276 4.340 0.000 0.000 0.231 261 R C 2.088 178.381 176.300 -0.012 0.000 1.119 261 R CA 1.459 57.597 56.100 0.063 0.000 0.970 261 R CB -0.071 30.277 30.300 0.080 0.000 0.864 261 R HN 0.135 nan 8.270 nan 0.000 0.440 262 V N 0.929 120.837 119.914 -0.009 0.000 2.719 262 V HA -0.036 4.084 4.120 0.000 0.000 0.252 262 V C 2.591 178.655 176.094 -0.051 0.000 1.065 262 V CA 2.015 64.302 62.300 -0.021 0.000 1.086 262 V CB 0.074 31.893 31.823 -0.006 0.000 0.700 262 V HN 0.662 nan 8.190 nan 0.000 0.467 263 E N 0.029 120.177 120.200 -0.086 0.000 2.112 263 E HA -0.199 4.151 4.350 0.000 0.000 0.190 263 E C 2.180 178.683 176.600 -0.163 0.000 0.979 263 E CA 1.598 57.929 56.400 -0.115 0.000 0.814 263 E CB -1.082 28.545 29.700 -0.123 0.000 0.762 263 E HN 0.620 nan 8.360 nan 0.000 0.460 264 T N -0.087 114.319 114.554 -0.246 0.000 2.746 264 T HA 0.103 4.454 4.350 0.000 0.000 0.267 264 T C 1.247 175.888 174.700 -0.099 0.000 1.039 264 T CA 1.109 63.084 62.100 -0.208 0.000 1.142 264 T CB -0.186 68.559 68.868 -0.205 0.000 0.866 264 T HN 0.515 nan 8.240 nan 0.000 0.444 265 G N -0.802 107.955 108.800 -0.072 0.000 2.422 265 G HA2 0.508 4.468 3.960 0.000 0.000 0.317 265 G HA3 0.508 4.468 3.960 0.000 0.000 0.317 265 G C 0.404 175.283 174.900 -0.035 0.000 1.210 265 G CA 0.151 45.227 45.100 -0.041 0.000 0.930 265 G HN 0.622 nan 8.290 nan 0.000 0.468 266 S N -0.003 115.680 115.700 -0.028 0.000 3.576 266 S HA 0.049 4.519 4.470 0.000 0.000 0.294 266 S C 1.368 175.953 174.600 -0.024 0.000 1.224 266 S CA 1.040 59.227 58.200 -0.022 0.000 0.866 266 S CB -1.469 61.721 63.200 -0.017 0.000 1.017 266 S HN 2.130 nan 8.310 nan 0.000 0.597 280 K N -0.093 120.308 120.400 0.000 0.000 2.382 280 K HA 0.689 5.009 4.320 0.000 0.000 0.275 280 K C 1.248 177.850 176.600 0.003 0.000 1.009 280 K CA 0.320 56.608 56.287 0.002 0.000 0.970 280 K CB 0.313 32.814 32.500 0.002 0.000 0.934 280 K HN 0.772 nan 8.250 nan 0.000 0.479 281 A N 1.659 124.482 122.820 0.006 0.000 1.845 281 A HA 0.139 4.459 4.320 0.000 0.000 0.215 281 A C 1.234 178.824 177.584 0.009 0.000 1.195 281 A CA 1.950 53.992 52.037 0.009 0.000 0.616 281 A CB -1.094 17.914 19.000 0.012 0.000 0.832 281 A HN 2.411 nan 8.150 nan 0.000 0.443 282 S N -0.320 115.385 115.700 0.008 0.000 4.237 282 S HA -0.248 4.222 4.470 0.000 0.000 0.446 282 S C 0.466 175.071 174.600 0.008 0.000 0.818 282 S CA 1.097 59.302 58.200 0.007 0.000 1.265 282 S CB -1.260 61.942 63.200 0.004 0.000 2.027 282 S HN 0.795 nan 8.310 nan 0.000 0.438 283 E N 3.615 123.821 120.200 0.010 0.000 2.147 283 E HA -0.212 4.138 4.350 0.000 0.000 0.199 283 E C 2.110 178.713 176.600 0.004 0.000 1.005 283 E CA 1.783 58.189 56.400 0.011 0.000 0.810 283 E CB -0.981 28.727 29.700 0.014 0.000 0.736 283 E HN 0.922 nan 8.360 nan 0.000 0.460 284 G N 0.126 108.928 108.800 0.003 0.000 2.433 284 G HA2 -0.336 3.624 3.960 0.000 0.000 0.216 284 G HA3 -0.336 3.624 3.960 0.000 0.000 0.216 284 G C 1.591 176.489 174.900 -0.004 0.000 1.186 284 G CA 1.203 46.302 45.100 -0.002 0.000 0.779 284 G HN 0.516 nan 8.290 nan 0.000 0.543 285 E N -0.253 119.946 120.200 -0.002 0.000 2.526 285 E HA 0.338 4.688 4.350 0.000 0.000 0.198 285 E C 1.920 178.518 176.600 -0.003 0.000 1.091 285 E CA 0.694 57.093 56.400 -0.003 0.000 0.880 285 E CB -0.181 29.518 29.700 -0.002 0.000 0.873 285 E HN 0.344 nan 8.360 nan 0.000 0.527 286 L N -1.364 119.858 121.223 -0.002 0.000 2.586 286 L HA 0.297 4.637 4.340 0.000 0.000 0.204 286 L C 2.340 179.203 176.870 -0.011 0.000 1.053 286 L CA 0.449 55.288 54.840 -0.002 0.000 0.856 286 L CB -0.065 41.998 42.059 0.007 0.000 1.192 286 L HN 0.324 nan 8.230 nan 0.000 0.484 287 L N -0.419 120.794 121.223 -0.016 0.000 2.131 287 L HA -0.160 4.180 4.340 0.000 0.000 0.210 287 L C 2.498 179.347 176.870 -0.036 0.000 1.092 287 L CA 1.214 56.035 54.840 -0.033 0.000 0.759 287 L CB -0.696 41.345 42.059 -0.030 0.000 0.903 287 L HN 0.282 nan 8.230 nan 0.000 0.435 288 A N -0.836 121.970 122.820 -0.024 0.000 2.015 288 A HA -0.149 4.171 4.320 0.000 0.000 0.219 288 A C 2.138 179.710 177.584 -0.021 0.000 1.163 288 A CA 0.973 52.997 52.037 -0.022 0.000 0.646 288 A CB -0.182 18.809 19.000 -0.015 0.000 0.806 288 A HN 0.405 nan 8.150 nan 0.000 0.448 289 Q N -0.493 119.296 119.800 -0.018 0.000 2.451 289 Q HA 0.111 4.451 4.340 0.000 0.000 0.206 289 Q C 0.591 176.580 176.000 -0.018 0.000 0.947 289 Q CA 0.058 55.853 55.803 -0.013 0.000 0.937 289 Q CB -0.424 28.309 28.738 -0.007 0.000 1.025 289 Q HN 0.403 nan 8.270 nan 0.000 0.511 290 V N 2.197 122.092 119.914 -0.031 0.000 2.763 290 V HA -0.046 4.074 4.120 0.000 0.000 0.306 290 V C 0.091 176.162 176.094 -0.039 0.000 1.059 290 V CA 0.508 62.783 62.300 -0.042 0.000 1.138 290 V CB 0.838 32.612 31.823 -0.082 0.000 0.940 290 V HN 0.123 nan 8.190 nan 0.000 0.489 291 E N 6.199 126.382 120.200 -0.028 0.000 2.336 291 E HA 0.390 4.740 4.350 0.000 0.000 0.267 291 E C -2.028 174.561 176.600 -0.018 0.000 0.906 291 E CA -1.862 54.526 56.400 -0.019 0.000 0.781 291 E CB 1.779 31.477 29.700 -0.004 0.000 1.261 291 E HN 0.352 nan 8.360 nan 0.000 0.436 292 P HA -0.262 nan 4.420 nan 0.000 0.217 292 P C 1.122 178.434 177.300 0.021 0.000 1.151 292 P CA 1.854 64.955 63.100 0.001 0.000 0.849 292 P CB 0.236 31.942 31.700 0.011 0.000 0.787 293 E N -0.443 119.772 120.200 0.024 0.000 2.153 293 E HA -0.226 4.124 4.350 0.000 0.000 0.194 293 E C 1.155 177.785 176.600 0.051 0.000 0.988 293 E CA 1.445 57.867 56.400 0.038 0.000 0.811 293 E CB -0.932 28.788 29.700 0.034 0.000 0.746 293 E HN 0.190 nan 8.360 nan 0.000 0.466 294 D N 0.882 121.305 120.400 0.039 0.000 2.144 294 D HA -0.102 4.539 4.640 0.000 0.000 0.200 294 D C 1.869 178.221 176.300 0.087 0.000 0.978 294 D CA 0.723 54.756 54.000 0.055 0.000 0.833 294 D CB -0.090 40.724 40.800 0.022 0.000 0.961 294 D HN 0.166 nan 8.370 nan 0.000 0.470 295 L N 0.699 121.949 121.223 0.045 0.000 2.083 295 L HA -0.113 4.227 4.340 0.000 0.000 0.209 295 L C 2.240 179.222 176.870 0.185 0.000 1.083 295 L CA 0.920 55.814 54.840 0.090 0.000 0.752 295 L CB -0.840 41.228 42.059 0.016 0.000 0.899 295 L HN 0.128 nan 8.230 nan 0.000 0.433 296 I N 1.014 121.657 120.570 0.122 0.000 2.127 296 I HA -0.297 3.873 4.170 0.000 0.000 0.241 296 I C 2.842 179.026 176.117 0.112 0.000 1.075 296 I CA 2.029 63.393 61.300 0.107 0.000 1.334 296 I CB -1.359 36.684 38.000 0.072 0.000 1.040 296 I HN 0.249 nan 8.210 nan 0.000 0.405 297 K N -0.000 120.466 120.400 0.110 0.000 2.362 297 K HA -0.190 4.130 4.320 0.000 0.000 0.200 297 K C 1.919 178.588 176.600 0.116 0.000 1.046 297 K CA 1.194 57.533 56.287 0.087 0.000 0.952 297 K CB -1.369 31.175 32.500 0.073 0.000 0.753 297 K HN 0.363 nan 8.250 nan 0.000 0.466 298 F N -0.119 119.857 119.950 0.044 0.000 2.234 298 F HA 0.231 4.758 4.527 0.000 0.000 0.296 298 F C 1.747 177.569 175.800 0.037 0.000 1.089 298 F CA 1.929 59.968 58.000 0.066 0.000 1.343 298 F CB 0.736 39.828 39.000 0.152 0.000 1.040 298 F HN 0.317 nan 8.300 nan 0.000 0.498 299 G N -0.482 108.398 108.800 0.135 0.000 3.272 299 G HA2 -0.025 3.935 3.960 0.000 0.000 0.219 299 G HA3 -0.025 3.935 3.960 0.000 0.000 0.219 299 G C -0.581 174.351 174.900 0.053 0.000 0.952 299 G CA -0.292 44.813 45.100 0.008 0.000 0.833 299 G HN 0.098 nan 8.290 nan 0.000 0.608 300 L N 2.921 124.231 121.223 0.145 0.000 2.349 300 L HA 0.554 4.894 4.340 0.000 0.000 0.275 300 L C 1.234 178.143 176.870 0.065 0.000 1.115 300 L CA -0.775 54.103 54.840 0.063 0.000 0.820 300 L CB 1.024 43.164 42.059 0.134 0.000 1.135 300 L HN 0.390 nan 8.230 nan 0.000 0.445 301 I N 1.466 122.058 120.570 0.037 0.000 2.696 301 I HA 0.224 4.394 4.170 0.000 0.000 0.284 301 I C -1.635 174.558 176.117 0.126 0.000 1.129 301 I CA -1.401 59.943 61.300 0.072 0.000 1.410 301 I CB 0.509 38.546 38.000 0.061 0.000 1.399 301 I HN 0.461 nan 8.210 nan 0.000 0.579 302 P HA -0.208 nan 4.420 nan 0.000 0.215 302 P C 1.312 178.666 177.300 0.090 0.000 1.157 302 P CA 1.462 64.612 63.100 0.082 0.000 0.874 302 P CB 0.143 31.875 31.700 0.053 0.000 0.790 303 E N -1.533 118.719 120.200 0.086 0.000 2.204 303 E HA -0.170 4.180 4.350 0.000 0.000 0.195 303 E C 1.692 178.339 176.600 0.077 0.000 0.990 303 E CA 0.868 57.306 56.400 0.064 0.000 0.821 303 E CB -0.969 28.762 29.700 0.052 0.000 0.750 303 E HN 0.166 nan 8.360 nan 0.000 0.477 304 F N 0.125 120.070 119.950 -0.007 0.000 2.098 304 F HA -0.008 4.519 4.527 0.000 0.000 0.294 304 F C 1.890 177.685 175.800 -0.008 0.000 1.107 304 F CA 1.352 59.344 58.000 -0.013 0.000 1.234 304 F CB -0.119 38.881 39.000 -0.000 0.000 1.002 304 F HN -0.010 nan 8.300 nan 0.000 0.472 305 I N 0.313 121.045 120.570 0.269 0.000 2.248 305 I HA -0.293 3.877 4.170 0.000 0.000 0.248 305 I C 2.662 178.791 176.117 0.020 0.000 1.107 305 I CA 1.475 62.864 61.300 0.148 0.000 1.373 305 I CB -1.354 36.723 38.000 0.128 0.000 1.055 305 I HN 0.332 nan 8.210 nan 0.000 0.418 306 G N 0.630 109.435 108.800 0.009 0.000 2.462 306 G HA2 -0.208 3.752 3.960 0.000 0.000 0.220 306 G HA3 -0.208 3.752 3.960 0.000 0.000 0.220 306 G C 1.752 176.615 174.900 -0.062 0.000 1.121 306 G CA 0.347 45.435 45.100 -0.019 0.000 0.758 306 G HN 0.226 nan 8.290 nan 0.000 0.559 307 R N -0.637 119.783 120.500 -0.133 0.000 2.276 307 R HA 0.178 4.518 4.340 0.000 0.000 0.196 307 R C 0.111 176.307 176.300 -0.172 0.000 0.961 307 R CA 0.067 56.057 56.100 -0.183 0.000 1.024 307 R CB 0.066 30.180 30.300 -0.310 0.000 0.940 307 R HN 0.224 nan 8.270 nan 0.000 0.480 308 L N 2.344 123.479 121.223 -0.147 0.000 2.504 308 L HA 0.292 4.632 4.340 0.000 0.000 0.249 308 L C -1.850 175.001 176.870 -0.033 0.000 1.120 308 L CA -1.516 53.275 54.840 -0.082 0.000 0.997 308 L CB 1.094 43.120 42.059 -0.054 0.000 1.349 308 L HN -0.184 nan 8.230 nan 0.000 0.439 309 P HA -0.018 nan 4.420 nan 0.000 0.219 309 P C 0.620 177.917 177.300 -0.004 0.000 1.154 309 P CA 0.565 63.659 63.100 -0.010 0.000 0.826 309 P CB 0.526 32.223 31.700 -0.004 0.000 0.795 310 V N 1.212 121.127 119.914 0.002 0.000 2.432 310 V HA 0.168 4.288 4.120 0.000 0.000 0.271 310 V C 0.072 176.167 176.094 0.001 0.000 1.046 310 V CA -0.360 61.945 62.300 0.008 0.000 0.945 310 V CB 1.483 33.318 31.823 0.021 0.000 0.992 310 V HN -0.231 nan 8.190 nan 0.000 0.471 311 V N 4.517 124.425 119.914 -0.009 0.000 2.407 311 V HA 0.748 4.868 4.120 0.000 0.000 0.291 311 V C 0.236 176.318 176.094 -0.020 0.000 1.018 311 V CA -0.529 61.756 62.300 -0.026 0.000 0.842 311 V CB 1.611 33.401 31.823 -0.055 0.000 0.996 311 V HN 0.955 nan 8.190 nan 0.000 0.426 312 A N 3.543 126.357 122.820 -0.009 0.000 2.287 312 A HA 0.815 5.135 4.320 0.000 0.000 0.317 312 A C 0.270 177.848 177.584 -0.010 0.000 1.220 312 A CA -0.429 51.606 52.037 -0.002 0.000 0.835 312 A CB 1.014 20.024 19.000 0.018 0.000 1.180 312 A HN 0.887 nan 8.150 nan 0.000 0.500 313 T N 0.240 114.784 114.554 -0.018 0.000 2.902 313 T HA 0.698 5.048 4.350 0.000 0.000 0.283 313 T C -0.513 174.185 174.700 -0.003 0.000 1.009 313 T CA -0.542 61.546 62.100 -0.020 0.000 1.051 313 T CB 0.786 69.634 68.868 -0.033 0.000 0.999 313 T HN 0.272 nan 8.240 nan 0.000 0.474 314 L N 3.064 124.291 121.223 0.007 0.000 2.333 314 L HA 0.470 4.810 4.340 0.000 0.000 0.280 314 L C -0.217 176.660 176.870 0.012 0.000 1.004 314 L CA -0.743 54.105 54.840 0.014 0.000 0.820 314 L CB 1.619 43.695 42.059 0.027 0.000 1.247 314 L HN 0.659 nan 8.230 nan 0.000 0.416 315 N N 1.907 120.612 118.700 0.007 0.000 2.530 315 N HA 0.102 4.842 4.740 0.000 0.000 0.273 315 N C -0.134 175.382 175.510 0.010 0.000 1.173 315 N CA -0.458 52.596 53.050 0.006 0.000 0.967 315 N CB 0.630 39.118 38.487 0.001 0.000 1.109 315 N HN 0.559 nan 8.380 nan 0.000 0.453 316 E N 1.521 121.728 120.200 0.011 0.000 2.442 316 E HA -0.030 4.320 4.350 0.000 0.000 0.262 316 E C -0.513 176.092 176.600 0.008 0.000 1.004 316 E CA -0.301 56.107 56.400 0.013 0.000 0.928 316 E CB 0.454 30.162 29.700 0.014 0.000 0.937 316 E HN 0.382 nan 8.360 nan 0.000 0.446 317 L N 4.134 125.362 121.223 0.008 0.000 2.410 317 L HA 0.062 4.402 4.340 0.000 0.000 0.273 317 L C 0.740 177.610 176.870 0.001 0.000 1.144 317 L CA -0.335 54.506 54.840 0.003 0.000 0.863 317 L CB 0.700 42.760 42.059 0.002 0.000 1.140 317 L HN 0.565 nan 8.230 nan 0.000 0.463 318 S N 1.309 117.007 115.700 -0.002 0.000 2.632 318 S HA 0.171 4.641 4.470 0.000 0.000 0.267 318 S C 0.843 175.439 174.600 -0.007 0.000 1.276 318 S CA -0.805 57.393 58.200 -0.004 0.000 0.998 318 S CB 1.287 64.484 63.200 -0.005 0.000 0.953 318 S HN 0.678 nan 8.310 nan 0.000 0.547 319 E N 0.417 120.613 120.200 -0.007 0.000 2.130 319 E HA -0.208 4.142 4.350 0.000 0.000 0.196 319 E C 1.789 178.381 176.600 -0.014 0.000 0.998 319 E CA 1.250 57.645 56.400 -0.010 0.000 0.806 319 E CB -0.087 29.608 29.700 -0.008 0.000 0.738 319 E HN 0.684 nan 8.360 nan 0.000 0.459 320 E N 0.489 120.682 120.200 -0.012 0.000 2.106 320 E HA -0.147 4.203 4.350 0.000 0.000 0.192 320 E C 2.038 178.628 176.600 -0.017 0.000 0.984 320 E CA 0.920 57.311 56.400 -0.014 0.000 0.806 320 E CB -0.027 29.666 29.700 -0.012 0.000 0.750 320 E HN 0.214 nan 8.360 nan 0.000 0.458 321 A N 1.020 123.831 122.820 -0.015 0.000 1.858 321 A HA -0.193 4.127 4.320 0.000 0.000 0.216 321 A C 2.231 179.803 177.584 -0.021 0.000 1.190 321 A CA 1.271 53.298 52.037 -0.016 0.000 0.617 321 A CB -0.712 18.282 19.000 -0.011 0.000 0.827 321 A HN 0.224 nan 8.150 nan 0.000 0.443 322 L N -0.147 121.064 121.223 -0.021 0.000 1.990 322 L HA -0.213 4.127 4.340 0.000 0.000 0.213 322 L C 2.468 179.313 176.870 -0.041 0.000 1.072 322 L CA 1.832 56.656 54.840 -0.028 0.000 0.755 322 L CB -0.805 41.240 42.059 -0.024 0.000 0.889 322 L HN 0.431 nan 8.230 nan 0.000 0.432 323 I N -1.293 119.253 120.570 -0.039 0.000 2.151 323 I HA -0.390 3.781 4.170 0.000 0.000 0.243 323 I C 2.637 178.723 176.117 -0.052 0.000 1.080 323 I CA 1.481 62.752 61.300 -0.048 0.000 1.339 323 I CB -0.353 37.626 38.000 -0.035 0.000 1.039 323 I HN 0.409 nan 8.210 nan 0.000 0.409 324 Q N 0.777 120.554 119.800 -0.039 0.000 2.124 324 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 324 Q C 2.323 178.296 176.000 -0.045 0.000 0.977 324 Q CA 1.535 57.315 55.803 -0.038 0.000 0.850 324 Q CB 0.007 28.729 28.738 -0.028 0.000 0.901 324 Q HN 0.544 nan 8.270 nan 0.000 0.429 325 I N 0.232 120.776 120.570 -0.044 0.000 2.315 325 I HA -0.278 3.892 4.170 0.000 0.000 0.248 325 I C 1.872 177.951 176.117 -0.063 0.000 1.117 325 I CA 0.818 62.091 61.300 -0.045 0.000 1.404 325 I CB -0.109 37.870 38.000 -0.035 0.000 1.071 325 I HN 0.254 nan 8.210 nan 0.000 0.419 326 L N 0.882 122.055 121.223 -0.083 0.000 2.376 326 L HA -0.162 4.178 4.340 0.000 0.000 0.219 326 L C 2.609 179.395 176.870 -0.140 0.000 1.133 326 L CA 1.380 56.144 54.840 -0.127 0.000 0.816 326 L CB -0.506 41.450 42.059 -0.172 0.000 0.933 326 L HN 0.259 nan 8.230 nan 0.000 0.449 327 K N -0.816 119.524 120.400 -0.101 0.000 2.504 327 K HA 0.144 4.464 4.320 0.000 0.000 0.203 327 K C 1.699 178.263 176.600 -0.060 0.000 1.350 327 K CA 0.124 56.361 56.287 -0.083 0.000 0.953 327 K CB 0.010 32.468 32.500 -0.070 0.000 1.243 327 K HN 0.244 nan 8.250 nan 0.000 0.534 328 E N 0.526 120.692 120.200 -0.057 0.000 2.102 328 E HA 0.066 4.416 4.350 0.000 0.000 0.190 328 E C -1.557 175.001 176.600 -0.069 0.000 0.971 328 E CA -0.439 55.929 56.400 -0.053 0.000 0.821 328 E CB -0.499 29.175 29.700 -0.043 0.000 0.777 328 E HN 0.361 nan 8.360 nan 0.000 0.460 329 P HA -0.069 nan 4.420 nan 0.000 0.269 329 P C 0.452 177.665 177.300 -0.144 0.000 1.217 329 P CA 0.654 63.685 63.100 -0.115 0.000 0.783 329 P CB 0.549 32.193 31.700 -0.093 0.000 0.898 330 K N 1.667 121.925 120.400 -0.236 0.000 2.147 330 K HA -0.156 4.164 4.320 0.000 0.000 0.205 330 K C 0.948 177.455 176.600 -0.155 0.000 1.049 330 K CA 2.041 58.194 56.287 -0.223 0.000 0.936 330 K CB -1.294 30.993 32.500 -0.355 0.000 0.722 330 K HN 0.788 nan 8.250 nan 0.000 0.446 331 N N -0.336 118.276 118.700 -0.147 0.000 2.389 331 N HA 0.382 5.122 4.740 0.000 0.000 0.260 331 N C 0.119 175.593 175.510 -0.060 0.000 1.191 331 N CA 0.110 53.110 53.050 -0.084 0.000 0.885 331 N CB -0.180 38.269 38.487 -0.063 0.000 1.162 331 N HN 0.416 nan 8.380 nan 0.000 0.512 332 A N 0.456 123.237 122.820 -0.065 0.000 2.555 332 A HA 0.145 4.465 4.320 0.000 0.000 0.233 332 A C 1.445 179.011 177.584 -0.030 0.000 1.060 332 A CA -0.325 51.679 52.037 -0.054 0.000 0.759 332 A CB 0.120 19.080 19.000 -0.067 0.000 0.995 332 A HN 0.392 nan 8.150 nan 0.000 0.506 333 L N 1.513 122.721 121.223 -0.026 0.000 1.971 333 L HA -0.249 4.091 4.340 0.000 0.000 0.215 333 L C 3.090 180.017 176.870 0.095 0.000 1.072 333 L CA 2.423 57.294 54.840 0.052 0.000 0.758 333 L CB -1.008 41.069 42.059 0.030 0.000 0.889 333 L HN 1.085 nan 8.230 nan 0.000 0.433 334 T N -2.380 112.107 114.554 -0.112 0.000 2.699 334 T HA -0.278 4.072 4.350 0.000 0.000 0.268 334 T C 1.792 176.576 174.700 0.140 0.000 1.036 334 T CA 1.546 63.575 62.100 -0.119 0.000 1.147 334 T CB -0.355 68.301 68.868 -0.353 0.000 0.862 334 T HN 0.288 nan 8.240 nan 0.000 0.446 335 K N 0.954 121.388 120.400 0.056 0.000 2.057 335 K HA -0.107 4.213 4.320 0.000 0.000 0.207 335 K C 2.880 179.521 176.600 0.068 0.000 1.049 335 K CA 1.700 58.021 56.287 0.057 0.000 0.931 335 K CB -0.237 32.266 32.500 0.005 0.000 0.714 335 K HN 0.546 nan 8.250 nan 0.000 0.440 336 Q N -0.312 119.515 119.800 0.045 0.000 2.050 336 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 336 Q C 1.983 177.981 176.000 -0.003 0.000 0.980 336 Q CA 1.728 57.518 55.803 -0.020 0.000 0.840 336 Q CB -0.191 28.484 28.738 -0.106 0.000 0.898 336 Q HN 0.388 nan 8.270 nan 0.000 0.424 337 Y N 0.987 121.356 120.300 0.115 0.000 2.242 337 Y HA -0.210 4.340 4.550 0.000 0.000 0.291 337 Y C 2.430 178.438 175.900 0.180 0.000 1.137 337 Y CA 1.227 59.435 58.100 0.180 0.000 1.181 337 Y CB 0.000 38.577 38.460 0.194 0.000 0.989 337 Y HN 0.157 nan 8.280 nan 0.000 0.527 338 Q N -0.530 119.436 119.800 0.276 0.000 2.135 338 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 338 Q C 2.466 178.564 176.000 0.164 0.000 0.981 338 Q CA 1.359 57.264 55.803 0.171 0.000 0.856 338 Q CB -0.296 28.524 28.738 0.137 0.000 0.902 338 Q HN 0.543 nan 8.270 nan 0.000 0.425 339 A N 0.250 123.148 122.820 0.130 0.000 2.014 339 A HA -0.108 4.212 4.320 0.000 0.000 0.218 339 A C 1.936 179.581 177.584 0.101 0.000 1.163 339 A CA 0.653 52.742 52.037 0.087 0.000 0.652 339 A CB -0.311 18.714 19.000 0.041 0.000 0.808 339 A HN 0.312 nan 8.150 nan 0.000 0.449 340 L N -1.671 119.640 121.223 0.147 0.000 2.023 340 L HA 0.035 4.375 4.340 0.000 0.000 0.205 340 L C 2.025 179.000 176.870 0.175 0.000 1.073 340 L CA 1.834 56.759 54.840 0.142 0.000 0.745 340 L CB -0.643 41.518 42.059 0.170 0.000 0.900 340 L HN 0.334 nan 8.230 nan 0.000 0.435 341 F N -0.135 119.846 119.950 0.053 0.000 2.408 341 F HA -0.142 4.385 4.527 0.000 0.000 0.300 341 F C 2.318 178.122 175.800 0.007 0.000 1.090 341 F CA 1.026 59.043 58.000 0.029 0.000 1.427 341 F CB -0.829 38.186 39.000 0.025 0.000 1.070 341 F HN 0.290 nan 8.300 nan 0.000 0.549 342 N N 0.387 119.192 118.700 0.174 0.000 2.270 342 N HA -0.083 4.658 4.740 0.000 0.000 0.181 342 N C 1.734 177.269 175.510 0.042 0.000 1.016 342 N CA 0.839 53.944 53.050 0.091 0.000 0.870 342 N CB -0.196 38.336 38.487 0.074 0.000 0.979 342 N HN 0.256 nan 8.380 nan 0.000 0.431 343 L N 0.251 121.490 121.223 0.027 0.000 2.275 343 L HA -0.029 4.311 4.340 0.000 0.000 0.215 343 L C 1.332 178.188 176.870 -0.024 0.000 1.119 343 L CA 0.824 55.662 54.840 -0.003 0.000 0.790 343 L CB -0.201 41.850 42.059 -0.013 0.000 0.919 343 L HN 0.113 nan 8.230 nan 0.000 0.443 344 E N 0.102 120.278 120.200 -0.039 0.000 2.489 344 E HA 0.059 4.409 4.350 0.000 0.000 0.193 344 E C 1.511 178.091 176.600 -0.033 0.000 1.057 344 E CA 0.723 57.085 56.400 -0.064 0.000 0.866 344 E CB 0.408 30.026 29.700 -0.137 0.000 0.916 344 E HN 0.457 nan 8.360 nan 0.000 0.500 345 G N 1.015 109.811 108.800 -0.006 0.000 2.143 345 G HA2 -0.269 3.691 3.960 0.000 0.000 0.248 345 G HA3 -0.269 3.691 3.960 0.000 0.000 0.248 345 G C 0.315 175.222 174.900 0.011 0.000 0.991 345 G CA 0.461 45.562 45.100 0.002 0.000 0.689 345 G HN 0.174 nan 8.290 nan 0.000 0.522 346 V N 0.381 120.314 119.914 0.033 0.000 2.630 346 V HA 0.598 4.718 4.120 0.000 0.000 0.305 346 V C -0.147 176.000 176.094 0.088 0.000 1.046 346 V CA -0.772 61.562 62.300 0.056 0.000 0.934 346 V CB 1.965 33.842 31.823 0.089 0.000 1.003 346 V HN 0.269 nan 8.190 nan 0.000 0.451 347 D N 3.183 123.608 120.400 0.042 0.000 2.359 347 D HA 0.349 4.989 4.640 0.000 0.000 0.230 347 D C -0.793 175.485 176.300 -0.036 0.000 1.118 347 D CA -0.296 53.713 54.000 0.015 0.000 0.844 347 D CB 1.434 42.230 40.800 -0.007 0.000 1.059 347 D HN 0.317 nan 8.370 nan 0.000 0.493 348 L N 3.201 124.378 121.223 -0.077 0.000 2.292 348 L HA 0.583 4.923 4.340 0.000 0.000 0.284 348 L C -0.177 176.531 176.870 -0.271 0.000 1.065 348 L CA -0.155 54.513 54.840 -0.287 0.000 0.806 348 L CB 0.997 42.757 42.059 -0.498 0.000 1.175 348 L HN 0.447 nan 8.230 nan 0.000 0.431 349 E N 4.523 124.506 120.200 -0.362 0.000 2.234 349 E HA 0.534 4.884 4.350 0.000 0.000 0.266 349 E C -1.719 174.642 176.600 -0.399 0.000 0.877 349 E CA -0.472 55.778 56.400 -0.250 0.000 0.758 349 E CB 1.252 30.873 29.700 -0.132 0.000 1.170 349 E HN 0.476 nan 8.360 nan 0.000 0.415 350 F N 1.277 121.175 119.950 -0.088 0.000 2.361 350 F HA 0.588 5.115 4.527 0.000 0.000 0.364 350 F C 1.396 177.161 175.800 -0.059 0.000 1.117 350 F CA -0.637 57.313 58.000 -0.084 0.000 1.071 350 F CB 1.620 40.569 39.000 -0.083 0.000 1.188 350 F HN 0.780 nan 8.300 nan 0.000 0.464 351 R N 1.753 122.300 120.500 0.079 0.000 2.623 351 R HA 0.035 4.375 4.340 0.000 0.000 0.271 351 R C 0.918 177.257 176.300 0.065 0.000 1.043 351 R CA -0.094 56.034 56.100 0.048 0.000 1.083 351 R CB -0.283 30.026 30.300 0.015 0.000 0.974 351 R HN 0.710 nan 8.270 nan 0.000 0.436 352 D N 1.382 121.805 120.400 0.039 0.000 2.190 352 D HA -0.249 4.391 4.640 0.000 0.000 0.200 352 D C 1.835 178.146 176.300 0.019 0.000 0.992 352 D CA 2.123 56.138 54.000 0.024 0.000 0.854 352 D CB 0.011 40.818 40.800 0.011 0.000 0.936 352 D HN 0.911 nan 8.370 nan 0.000 0.462 353 E N 0.840 121.051 120.200 0.019 0.000 2.204 353 E HA -0.114 4.236 4.350 0.000 0.000 0.195 353 E C 1.968 178.579 176.600 0.019 0.000 0.990 353 E CA 1.250 57.658 56.400 0.013 0.000 0.821 353 E CB -0.095 29.611 29.700 0.009 0.000 0.750 353 E HN 0.190 nan 8.360 nan 0.000 0.477 354 A N 1.786 124.629 122.820 0.039 0.000 1.872 354 A HA -0.002 4.318 4.320 0.000 0.000 0.214 354 A C 2.308 179.912 177.584 0.033 0.000 1.187 354 A CA 0.945 53.015 52.037 0.055 0.000 0.614 354 A CB -0.628 18.444 19.000 0.121 0.000 0.826 354 A HN 0.261 nan 8.150 nan 0.000 0.442 355 L N 0.037 121.271 121.223 0.018 0.000 2.042 355 L HA -0.228 4.112 4.340 0.000 0.000 0.210 355 L C 1.945 178.794 176.870 -0.036 0.000 1.076 355 L CA 1.598 56.412 54.840 -0.044 0.000 0.749 355 L CB -0.851 41.170 42.059 -0.063 0.000 0.893 355 L HN 0.366 nan 8.230 nan 0.000 0.432 356 D N 0.379 120.769 120.400 -0.017 0.000 2.144 356 D HA -0.123 4.517 4.640 0.000 0.000 0.200 356 D C 2.242 178.534 176.300 -0.012 0.000 0.978 356 D CA 1.383 55.374 54.000 -0.015 0.000 0.833 356 D CB -0.107 40.687 40.800 -0.009 0.000 0.961 356 D HN 0.319 nan 8.370 nan 0.000 0.470 357 A N 0.820 123.636 122.820 -0.007 0.000 1.969 357 A HA -0.088 4.232 4.320 0.000 0.000 0.218 357 A C 2.328 179.906 177.584 -0.010 0.000 1.169 357 A CA 0.660 52.694 52.037 -0.005 0.000 0.635 357 A CB -0.599 18.402 19.000 0.002 0.000 0.810 357 A HN 0.180 nan 8.150 nan 0.000 0.445 358 I N -0.455 120.104 120.570 -0.019 0.000 2.233 358 I HA -0.223 3.948 4.170 0.000 0.000 0.243 358 I C 2.992 179.092 176.117 -0.028 0.000 1.093 358 I CA 0.964 62.246 61.300 -0.030 0.000 1.380 358 I CB -0.505 37.459 38.000 -0.058 0.000 1.067 358 I HN 0.342 nan 8.210 nan 0.000 0.413 359 A N 1.190 123.992 122.820 -0.030 0.000 1.865 359 A HA -0.213 4.107 4.320 0.000 0.000 0.217 359 A C 2.342 179.917 177.584 -0.014 0.000 1.191 359 A CA 1.562 53.585 52.037 -0.024 0.000 0.623 359 A CB -0.446 18.539 19.000 -0.025 0.000 0.826 359 A HN 0.222 nan 8.150 nan 0.000 0.444 360 K N -0.306 120.087 120.400 -0.012 0.000 2.034 360 K HA -0.236 4.084 4.320 0.000 0.000 0.214 360 K C 2.408 179.006 176.600 -0.005 0.000 1.051 360 K CA 2.320 58.603 56.287 -0.007 0.000 0.931 360 K CB -0.870 31.627 32.500 -0.005 0.000 0.715 360 K HN 0.553 nan 8.250 nan 0.000 0.446 361 K N 1.014 121.410 120.400 -0.006 0.000 2.147 361 K HA 0.002 4.322 4.320 0.000 0.000 0.205 361 K C 2.230 178.828 176.600 -0.003 0.000 1.049 361 K CA 1.675 57.960 56.287 -0.004 0.000 0.936 361 K CB -0.876 31.622 32.500 -0.005 0.000 0.722 361 K HN 0.345 nan 8.250 nan 0.000 0.446 362 A N 0.445 123.261 122.820 -0.006 0.000 2.014 362 A HA 0.074 4.394 4.320 0.000 0.000 0.218 362 A C 2.415 179.999 177.584 0.000 0.000 1.163 362 A CA 1.536 53.570 52.037 -0.004 0.000 0.652 362 A CB -0.263 18.732 19.000 -0.009 0.000 0.808 362 A HN 0.536 nan 8.150 nan 0.000 0.449 363 M N -0.873 118.727 119.600 -0.001 0.000 2.288 363 M HA -0.001 4.479 4.480 0.000 0.000 0.266 363 M C 2.433 178.735 176.300 0.005 0.000 1.072 363 M CA 1.087 56.388 55.300 0.002 0.000 1.132 363 M CB -0.358 32.243 32.600 0.001 0.000 1.386 363 M HN 0.451 nan 8.290 nan 0.000 0.432 364 A N 1.015 123.837 122.820 0.004 0.000 1.969 364 A HA -0.100 4.220 4.320 0.000 0.000 0.218 364 A C 2.434 180.022 177.584 0.007 0.000 1.169 364 A CA 1.993 54.033 52.037 0.005 0.000 0.635 364 A CB -0.794 18.208 19.000 0.004 0.000 0.810 364 A HN 0.528 nan 8.150 nan 0.000 0.445 365 R N -0.594 119.910 120.500 0.007 0.000 2.254 365 R HA 0.259 4.599 4.340 0.000 0.000 0.195 365 R C 1.317 177.623 176.300 0.011 0.000 0.957 365 R CA 1.297 57.403 56.100 0.009 0.000 1.024 365 R CB -0.853 29.452 30.300 0.008 0.000 0.952 365 R HN 0.583 nan 8.270 nan 0.000 0.484 366 K N -0.077 120.330 120.400 0.011 0.000 3.088 366 K HA -0.202 4.118 4.320 0.000 0.000 0.273 366 K C 0.921 177.531 176.600 0.017 0.000 1.111 366 K CA 1.290 57.585 56.287 0.014 0.000 0.803 366 K CB -1.998 30.511 32.500 0.016 0.000 1.226 366 K HN 0.666 nan 8.250 nan 0.000 0.485 367 T N -3.228 111.335 114.554 0.015 0.000 3.113 367 T HA 0.314 4.664 4.350 0.000 0.000 0.256 367 T C 1.329 176.040 174.700 0.018 0.000 1.131 367 T CA 0.740 62.851 62.100 0.018 0.000 1.074 367 T CB 0.247 69.125 68.868 0.017 0.000 0.944 367 T HN 0.811 nan 8.240 nan 0.000 0.516 368 G N 1.367 110.176 108.800 0.015 0.000 2.512 368 G HA2 -0.088 3.872 3.960 0.000 0.000 0.254 368 G HA3 -0.088 3.872 3.960 0.000 0.000 0.254 368 G C 1.030 175.935 174.900 0.008 0.000 1.199 368 G CA 0.131 45.239 45.100 0.013 0.000 0.941 368 G HN 1.113 nan 8.290 nan 0.000 0.569 369 A N -0.393 122.431 122.820 0.007 0.000 2.168 369 A HA 0.436 4.756 4.320 0.000 0.000 0.215 369 A C 2.731 180.319 177.584 0.007 0.000 1.152 369 A CA 2.726 54.764 52.037 0.002 0.000 0.716 369 A CB -0.831 18.169 19.000 -0.000 0.000 0.794 369 A HN 2.077 nan 8.150 nan 0.000 0.465 370 R N -0.446 120.063 120.500 0.014 0.000 2.070 370 R HA -0.006 4.334 4.340 0.000 0.000 0.232 370 R C 2.410 178.722 176.300 0.019 0.000 1.138 370 R CA 1.792 57.904 56.100 0.019 0.000 0.936 370 R CB -2.062 28.253 30.300 0.024 0.000 0.839 370 R HN 0.746 nan 8.270 nan 0.000 0.429 371 G N 0.390 109.199 108.800 0.016 0.000 2.708 371 G HA2 0.027 3.987 3.960 0.000 0.000 0.210 371 G HA3 0.027 3.987 3.960 0.000 0.000 0.210 371 G C 1.521 176.428 174.900 0.011 0.000 1.141 371 G CA 0.504 45.613 45.100 0.015 0.000 0.788 371 G HN 0.433 nan 8.290 nan 0.000 0.531 372 L N -0.531 120.696 121.223 0.007 0.000 1.976 372 L HA -0.061 4.279 4.340 0.000 0.000 0.209 372 L C 2.947 179.822 176.870 0.009 0.000 1.071 372 L CA 1.404 56.241 54.840 -0.004 0.000 0.746 372 L CB -0.392 41.658 42.059 -0.014 0.000 0.890 372 L HN 0.210 nan 8.230 nan 0.000 0.432 373 R N 0.167 120.689 120.500 0.036 0.000 2.105 373 R HA -0.183 4.157 4.340 0.000 0.000 0.239 373 R C 2.585 178.933 176.300 0.080 0.000 1.135 373 R CA 1.827 57.977 56.100 0.083 0.000 0.967 373 R CB -0.133 30.225 30.300 0.096 0.000 0.861 373 R HN 0.498 nan 8.270 nan 0.000 0.442 374 S N 0.255 115.986 115.700 0.052 0.000 2.368 374 S HA -0.126 4.344 4.470 0.000 0.000 0.225 374 S C 2.067 176.684 174.600 0.028 0.000 1.030 374 S CA 1.150 59.378 58.200 0.046 0.000 0.999 374 S CB -0.456 62.764 63.200 0.034 0.000 0.844 374 S HN 0.350 nan 8.310 nan 0.000 0.459 375 I N 1.364 121.941 120.570 0.012 0.000 2.179 375 I HA -0.130 4.040 4.170 0.000 0.000 0.242 375 I C 2.492 178.596 176.117 -0.022 0.000 1.088 375 I CA 1.208 62.505 61.300 -0.004 0.000 1.357 375 I CB -0.506 37.486 38.000 -0.013 0.000 1.051 375 I HN 0.237 nan 8.210 nan 0.000 0.409 376 V N 0.595 120.483 119.914 -0.043 0.000 2.358 376 V HA -0.270 3.850 4.120 0.000 0.000 0.246 376 V C 2.447 178.444 176.094 -0.162 0.000 1.047 376 V CA 1.976 64.201 62.300 -0.124 0.000 1.035 376 V CB -0.651 31.052 31.823 -0.200 0.000 0.658 376 V HN 0.469 nan 8.190 nan 0.000 0.452 377 E N 0.309 120.484 120.200 -0.043 0.000 2.153 377 E HA -0.200 4.150 4.350 0.000 0.000 0.194 377 E C 2.173 178.797 176.600 0.040 0.000 0.988 377 E CA 1.198 57.629 56.400 0.053 0.000 0.811 377 E CB -0.164 29.654 29.700 0.197 0.000 0.746 377 E HN 0.581 nan 8.360 nan 0.000 0.466 378 A N 0.755 123.588 122.820 0.022 0.000 1.969 378 A HA 0.020 4.340 4.320 0.000 0.000 0.218 378 A C 2.254 179.845 177.584 0.012 0.000 1.169 378 A CA 1.360 53.410 52.037 0.022 0.000 0.635 378 A CB -0.371 18.639 19.000 0.016 0.000 0.810 378 A HN 0.372 nan 8.150 nan 0.000 0.445 379 A N -0.875 121.939 122.820 -0.009 0.000 2.072 379 A HA 0.294 4.614 4.320 0.000 0.000 0.216 379 A C 1.720 179.299 177.584 -0.008 0.000 1.156 379 A CA 0.875 52.906 52.037 -0.011 0.000 0.701 379 A CB -0.241 18.750 19.000 -0.016 0.000 0.816 379 A HN 0.426 nan 8.150 nan 0.000 0.458 380 L N -0.190 121.026 121.223 -0.012 0.000 2.693 380 L HA 0.183 4.524 4.340 0.000 0.000 0.235 380 L C 1.922 178.879 176.870 0.146 0.000 1.127 380 L CA -0.261 54.609 54.840 0.050 0.000 0.914 380 L CB 0.157 42.199 42.059 -0.029 0.000 1.193 380 L HN 0.329 nan 8.230 nan 0.000 0.502 381 L N 0.626 121.911 121.223 0.104 0.000 1.961 381 L HA -0.215 4.126 4.340 0.000 0.000 0.210 381 L C 1.912 178.862 176.870 0.134 0.000 1.072 381 L CA 2.188 57.098 54.840 0.118 0.000 0.749 381 L CB -0.409 41.692 42.059 0.070 0.000 0.889 381 L HN 0.294 nan 8.230 nan 0.000 0.432 382 D N -0.342 120.119 120.400 0.101 0.000 2.106 382 D HA -0.189 4.452 4.640 0.000 0.000 0.191 382 D C 2.078 178.484 176.300 0.176 0.000 0.997 382 D CA 2.051 56.124 54.000 0.122 0.000 0.834 382 D CB -0.290 40.557 40.800 0.078 0.000 0.956 382 D HN 0.365 nan 8.370 nan 0.000 0.448 383 T N 0.592 115.240 114.554 0.158 0.000 2.684 383 T HA -0.150 4.200 4.350 0.000 0.000 0.267 383 T C 2.090 176.872 174.700 0.136 0.000 1.036 383 T CA 1.158 63.363 62.100 0.175 0.000 1.148 383 T CB -0.215 68.805 68.868 0.253 0.000 0.863 383 T HN 0.182 nan 8.240 nan 0.000 0.436 384 M N -0.350 119.349 119.600 0.166 0.000 2.296 384 M HA -0.043 4.437 4.480 0.000 0.000 0.265 384 M C 2.118 178.435 176.300 0.028 0.000 1.064 384 M CA 1.346 56.658 55.300 0.021 0.000 1.109 384 M CB -0.363 32.319 32.600 0.135 0.000 1.396 384 M HN 0.304 nan 8.290 nan 0.000 0.430 385 Y N 2.053 122.351 120.300 -0.003 0.000 2.133 385 Y HA -0.239 4.311 4.550 -0.000 0.000 0.287 385 Y C 1.622 177.509 175.900 -0.021 0.000 1.134 385 Y CA 2.139 60.235 58.100 -0.007 0.000 1.133 385 Y CB -0.189 38.278 38.460 0.012 0.000 0.987 385 Y HN 0.382 nan 8.280 nan 0.000 0.502 386 D N -0.337 119.994 120.400 -0.114 0.000 2.368 386 D HA 0.003 4.643 4.640 0.000 0.000 0.218 386 D C 1.652 177.875 176.300 -0.129 0.000 1.112 386 D CA 0.196 54.072 54.000 -0.207 0.000 0.834 386 D CB -0.488 40.302 40.800 -0.017 0.000 0.953 386 D HN 0.412 nan 8.370 nan 0.000 0.505 387 L N 1.071 122.212 121.223 -0.137 0.000 2.005 387 L HA 0.122 4.462 4.340 0.000 0.000 0.207 387 L C -0.935 175.840 176.870 -0.157 0.000 1.072 387 L CA 1.774 56.520 54.840 -0.157 0.000 0.744 387 L CB -1.498 40.387 42.059 -0.290 0.000 0.895 387 L HN -0.115 nan 8.230 nan 0.000 0.433 388 P HA -0.052 nan 4.420 nan 0.000 0.229 388 P C 0.763 177.995 177.300 -0.114 0.000 1.150 388 P CA 1.233 64.247 63.100 -0.144 0.000 0.765 388 P CB -0.043 31.568 31.700 -0.147 0.000 0.783 389 S N -1.121 114.508 115.700 -0.119 0.000 2.575 389 S HA 0.308 4.778 4.470 0.000 0.000 0.237 389 S C 0.557 175.130 174.600 -0.044 0.000 0.975 389 S CA -0.281 57.867 58.200 -0.087 0.000 0.960 389 S CB -0.478 62.653 63.200 -0.115 0.000 0.822 389 S HN 0.162 nan 8.310 nan 0.000 0.472 390 M N -0.468 119.112 119.600 -0.034 0.000 2.622 390 M HA 0.622 5.103 4.480 0.000 0.000 0.276 390 M C -1.936 174.374 176.300 0.016 0.000 1.265 390 M CA -0.782 54.528 55.300 0.016 0.000 0.850 390 M CB 1.569 34.194 32.600 0.041 0.000 1.720 390 M HN -0.323 nan 8.290 nan 0.000 0.465 391 E N 2.253 122.501 120.200 0.080 0.000 2.103 391 E HA 0.422 4.772 4.350 0.000 0.000 0.254 391 E C -1.524 175.104 176.600 0.047 0.000 0.940 391 E CA -0.257 56.185 56.400 0.069 0.000 0.771 391 E CB 0.799 30.558 29.700 0.098 0.000 1.153 391 E HN 0.522 nan 8.360 nan 0.000 0.428 392 D N 0.920 121.261 120.400 -0.099 0.000 2.269 392 D HA 0.342 4.982 4.640 0.000 0.000 0.244 392 D C 1.222 177.443 176.300 -0.131 0.000 0.992 392 D CA -0.530 53.308 54.000 -0.270 0.000 0.894 392 D CB 2.188 42.788 40.800 -0.334 0.000 1.248 392 D HN 0.229 nan 8.370 nan 0.000 0.468 393 V N 0.846 120.679 119.914 -0.134 0.000 2.331 393 V HA 0.059 4.179 4.120 0.000 0.000 0.242 393 V C 0.741 176.802 176.094 -0.055 0.000 1.034 393 V CA 1.829 64.094 62.300 -0.058 0.000 1.027 393 V CB -0.398 31.408 31.823 -0.028 0.000 0.667 393 V HN 0.657 nan 8.190 nan 0.000 0.457 394 E N -1.005 119.144 120.200 -0.084 0.000 2.445 394 E HA 0.716 5.066 4.350 0.000 0.000 0.279 394 E C -0.921 175.625 176.600 -0.090 0.000 1.018 394 E CA -0.319 56.044 56.400 -0.063 0.000 0.816 394 E CB 1.495 31.163 29.700 -0.054 0.000 1.356 394 E HN 0.427 nan 8.360 nan 0.000 0.462 395 K N 0.585 120.932 120.400 -0.088 0.000 2.427 395 K HA 0.615 4.936 4.320 0.000 0.000 0.252 395 K C -1.345 175.137 176.600 -0.196 0.000 0.931 395 K CA -0.609 55.607 56.287 -0.118 0.000 0.793 395 K CB 2.014 34.482 32.500 -0.054 0.000 1.211 395 K HN 0.365 nan 8.250 nan 0.000 0.426 396 V N 2.499 122.311 119.914 -0.170 0.000 2.409 396 V HA 0.429 4.549 4.120 0.000 0.000 0.291 396 V C -0.312 175.664 176.094 -0.196 0.000 1.020 396 V CA -1.028 61.159 62.300 -0.188 0.000 0.848 396 V CB 1.580 33.336 31.823 -0.113 0.000 0.990 396 V HN 0.632 nan 8.190 nan 0.000 0.430 397 V N 6.842 126.587 119.914 -0.282 0.000 2.406 397 V HA 0.460 4.580 4.120 0.000 0.000 0.272 397 V C 0.237 176.276 176.094 -0.093 0.000 1.043 397 V CA -0.281 61.892 62.300 -0.212 0.000 0.915 397 V CB 1.027 32.657 31.823 -0.322 0.000 0.988 397 V HN 0.783 nan 8.190 nan 0.000 0.466 398 I N 1.388 121.927 120.570 -0.051 0.000 2.924 398 I HA 0.576 4.746 4.170 0.000 0.000 0.316 398 I C 1.185 177.302 176.117 -0.000 0.000 1.014 398 I CA -0.812 60.477 61.300 -0.018 0.000 1.106 398 I CB 1.513 39.502 38.000 -0.019 0.000 1.311 398 I HN 0.558 nan 8.210 nan 0.000 0.502 399 D N 1.846 122.250 120.400 0.006 0.000 2.219 399 D HA -0.166 4.474 4.640 0.000 0.000 0.205 399 D C 1.716 178.018 176.300 0.004 0.000 0.970 399 D CA 1.705 55.711 54.000 0.009 0.000 0.851 399 D CB -0.555 40.250 40.800 0.008 0.000 0.943 399 D HN 0.807 nan 8.370 nan 0.000 0.488 400 E N 0.821 121.021 120.200 0.000 0.000 2.204 400 E HA -0.131 4.219 4.350 0.000 0.000 0.194 400 E C 1.985 178.584 176.600 -0.001 0.000 0.989 400 E CA 1.307 57.707 56.400 -0.001 0.000 0.824 400 E CB -0.887 28.812 29.700 -0.002 0.000 0.756 400 E HN 0.363 nan 8.360 nan 0.000 0.477 401 S N -1.049 114.648 115.700 -0.005 0.000 2.446 401 S HA -0.006 4.464 4.470 0.000 0.000 0.225 401 S C 2.059 176.658 174.600 -0.002 0.000 1.016 401 S CA 1.133 59.329 58.200 -0.007 0.000 0.943 401 S CB -0.050 63.138 63.200 -0.021 0.000 0.786 401 S HN 0.362 nan 8.310 nan 0.000 0.508 402 V N 1.392 121.308 119.914 0.003 0.000 2.339 402 V HA 0.156 4.276 4.120 0.000 0.000 0.234 402 V C 2.200 178.296 176.094 0.003 0.000 1.053 402 V CA 1.363 63.666 62.300 0.006 0.000 1.042 402 V CB -0.668 31.164 31.823 0.016 0.000 0.678 402 V HN 0.494 nan 8.190 nan 0.000 0.475 403 I N 0.838 121.410 120.570 0.003 0.000 2.226 403 I HA -0.249 3.921 4.170 0.000 0.000 0.245 403 I C 2.290 178.408 176.117 0.001 0.000 1.100 403 I CA 2.289 63.590 61.300 0.001 0.000 1.374 403 I CB -0.407 37.594 38.000 0.001 0.000 1.057 403 I HN 0.552 nan 8.210 nan 0.000 0.413 404 D N -0.921 119.480 120.400 0.002 0.000 2.216 404 D HA 0.125 4.765 4.640 0.000 0.000 0.208 404 D C 1.915 178.216 176.300 0.002 0.000 0.960 404 D CA 0.787 54.788 54.000 0.002 0.000 0.861 404 D CB -0.607 40.194 40.800 0.002 0.000 0.985 404 D HN 0.584 nan 8.370 nan 0.000 0.493 405 G N 0.349 109.151 108.800 0.002 0.000 2.186 405 G HA2 -0.382 3.578 3.960 0.000 0.000 0.266 405 G HA3 -0.382 3.578 3.960 0.000 0.000 0.266 405 G C 1.262 176.164 174.900 0.004 0.000 0.982 405 G CA 1.728 46.830 45.100 0.003 0.000 0.670 405 G HN 0.878 nan 8.290 nan 0.000 0.533 406 Q N 0.631 120.434 119.800 0.004 0.000 2.137 406 Q HA 0.255 4.595 4.340 0.000 0.000 0.198 406 Q C 1.488 177.492 176.000 0.006 0.000 0.960 406 Q CA 1.476 57.282 55.803 0.004 0.000 0.847 406 Q CB -0.259 28.482 28.738 0.004 0.000 0.915 406 Q HN 1.087 nan 8.270 nan 0.000 0.448 407 S N -0.725 114.978 115.700 0.005 0.000 2.525 407 S HA 0.752 5.222 4.470 0.000 0.000 0.290 407 S C -0.146 174.457 174.600 0.005 0.000 1.152 407 S CA -0.528 57.675 58.200 0.005 0.000 1.072 407 S CB 1.435 64.637 63.200 0.003 0.000 1.027 407 S HN 0.478 nan 8.310 nan 0.000 0.500 408 K N 1.812 122.218 120.400 0.010 0.000 2.126 408 K HA 0.661 4.981 4.320 0.000 0.000 0.257 408 K C -2.739 173.861 176.600 -0.000 0.000 1.007 408 K CA -1.980 54.314 56.287 0.012 0.000 0.928 408 K CB -1.430 31.086 32.500 0.026 0.000 1.013 408 K HN 0.689 nan 8.250 nan 0.000 0.473 409 P HA 0.050 nan 4.420 nan 0.000 0.267 409 P C -0.446 176.836 177.300 -0.029 0.000 1.201 409 P CA -0.575 62.501 63.100 -0.040 0.000 0.775 409 P CB 0.292 31.957 31.700 -0.058 0.000 0.854 410 L N 3.031 124.227 121.223 -0.045 0.000 2.367 410 L HA 0.213 4.553 4.340 0.000 0.000 0.275 410 L C -0.925 175.916 176.870 -0.049 0.000 1.129 410 L CA 0.086 54.908 54.840 -0.030 0.000 0.839 410 L CB -0.253 41.788 42.059 -0.031 0.000 1.133 410 L HN 0.100 nan 8.230 nan 0.000 0.453 411 L N 6.859 128.061 121.223 -0.035 0.000 2.280 411 L HA 0.455 4.796 4.340 0.000 0.000 0.287 411 L C -0.435 176.351 176.870 -0.140 0.000 1.023 411 L CA -0.114 54.652 54.840 -0.123 0.000 0.819 411 L CB 1.202 43.177 42.059 -0.139 0.000 1.212 411 L HN 0.456 nan 8.230 nan 0.000 0.420 412 I N 3.962 124.415 120.570 -0.196 0.000 2.359 412 I HA 0.348 4.518 4.170 0.000 0.000 0.294 412 I C -0.536 175.441 176.117 -0.233 0.000 0.987 412 I CA -0.356 60.880 61.300 -0.106 0.000 1.225 412 I CB 1.037 39.006 38.000 -0.051 0.000 1.366 412 I HN 0.299 nan 8.210 nan 0.000 0.466 413 Y N 3.951 124.252 120.300 0.001 0.000 2.360 413 Y HA 0.721 5.271 4.550 -0.000 0.000 0.337 413 Y C 0.885 176.786 175.900 0.001 0.000 1.039 413 Y CA -0.033 58.068 58.100 0.002 0.000 1.109 413 Y CB 1.898 40.358 38.460 0.000 0.000 1.201 413 Y HN 0.688 nan 8.280 nan 0.000 0.458 414 G N -0.031 108.848 108.800 0.132 0.000 3.450 414 G HA2 0.450 4.410 3.960 0.000 0.000 0.147 414 G HA3 0.450 4.410 3.960 0.000 0.000 0.147 414 G C -0.050 174.885 174.900 0.058 0.000 1.269 414 G CA 0.392 45.537 45.100 0.075 0.000 1.388 414 G HN 0.819 nan 8.290 nan 0.000 0.731 415 K N 0.000 120.421 120.400 0.035 0.000 2.780 415 K HA 0.000 4.320 4.320 0.000 0.000 0.191 415 K CA 0.000 56.303 56.287 0.026 0.000 0.838 415 K CB 0.000 32.520 32.500 0.034 0.000 1.064 415 K HN 0.000 nan 8.250 nan 0.000 0.543