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 1ptw_1_C DATA FIRST_RESID 86 DATA SEQUENCE TEQEDVLAKE LEDVNKWGLH VFRIAELSGN RPLTVIMHTI FQERDLLKTF DATA SEQUENCE KIPVDTLITY LMTLEDHYHA DVAYHNNIHA ADVVQSTHVL LSTPALEAVF DATA SEQUENCE TDLEILAAIF ASAIHDVDHP GVSNQFLINT NSELALMYND SSVLENHHLA DATA SEQUENCE VGFKLLQEEN CDIFQNLTKK QRQSLRKMVI DIVLATDMSK HMNLLADLKT DATA SEQUENCE MVETKKVTSS GVLLLDNYSD RIQVLQNMVH CADLSNPTKP LQLYRQWTDR DATA SEQUENCE IMEEFFRQGD RERERGMEIS PMCDKHNASV EKSQVGFIDY IVHPLWETWA DATA SEQUENCE DLVHPDAQDI LDTLEDNREW YQSTIPQ 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 86 T HA 0.000 nan 4.350 nan 0.000 0.228 86 T C 0.000 174.701 174.700 0.002 0.000 1.109 86 T CA 0.000 62.101 62.100 0.002 0.000 1.349 86 T CB 0.000 68.869 68.868 0.002 0.000 0.612 87 E N 0.914 121.115 120.200 0.002 0.000 2.038 87 E HA -0.297 4.051 4.350 -0.004 0.000 0.195 87 E C 1.808 178.410 176.600 0.002 0.000 1.000 87 E CA 1.847 58.248 56.400 0.002 0.000 0.803 87 E CB -0.117 29.584 29.700 0.001 0.000 0.750 87 E HN 0.734 nan 8.360 nan 0.000 0.448 88 Q N 0.225 120.026 119.800 0.001 0.000 2.234 88 Q HA -0.253 4.085 4.340 -0.004 0.000 0.206 88 Q C 1.977 177.978 176.000 0.002 0.000 0.980 88 Q CA 1.917 57.721 55.803 0.001 0.000 0.869 88 Q CB -0.024 28.714 28.738 -0.001 0.000 0.912 88 Q HN 0.394 nan 8.270 nan 0.000 0.436 89 E N -0.476 119.725 120.200 0.003 0.000 2.122 89 E HA -0.155 4.193 4.350 -0.004 0.000 0.190 89 E C 1.266 177.869 176.600 0.004 0.000 0.977 89 E CA 0.952 57.354 56.400 0.004 0.000 0.820 89 E CB 0.139 29.841 29.700 0.005 0.000 0.770 89 E HN 0.354 nan 8.360 nan 0.000 0.462 90 D N 0.115 120.517 120.400 0.004 0.000 2.117 90 D HA -0.137 4.501 4.640 -0.004 0.000 0.197 90 D C 2.000 178.303 176.300 0.004 0.000 0.987 90 D CA 1.054 55.057 54.000 0.004 0.000 0.829 90 D CB -0.039 40.763 40.800 0.004 0.000 0.961 90 D HN 0.093 nan 8.370 nan 0.000 0.460 91 V N 1.147 121.064 119.914 0.006 0.000 2.490 91 V HA -0.179 3.939 4.120 -0.004 0.000 0.250 91 V C 2.550 178.649 176.094 0.008 0.000 1.061 91 V CA 0.919 63.225 62.300 0.009 0.000 1.064 91 V CB -0.297 31.532 31.823 0.010 0.000 0.670 91 V HN 0.225 nan 8.190 nan 0.000 0.461 92 L N -0.108 121.118 121.223 0.005 0.000 2.044 92 L HA -0.089 4.249 4.340 -0.004 0.000 0.205 92 L C 2.614 179.483 176.870 -0.001 0.000 1.075 92 L CA 1.564 56.406 54.840 0.003 0.000 0.747 92 L CB -0.481 41.579 42.059 0.002 0.000 0.903 92 L HN 0.349 nan 8.230 nan 0.000 0.435 93 A N -0.245 122.575 122.820 0.000 0.000 1.933 93 A HA -0.272 4.046 4.320 -0.004 0.000 0.218 93 A C 2.198 179.777 177.584 -0.007 0.000 1.175 93 A CA 1.938 53.974 52.037 -0.002 0.000 0.628 93 A CB -0.399 18.602 19.000 0.002 0.000 0.814 93 A HN 0.283 nan 8.150 nan 0.000 0.444 94 K N -0.080 120.316 120.400 -0.006 0.000 2.057 94 K HA -0.099 4.219 4.320 -0.004 0.000 0.207 94 K C 1.974 178.557 176.600 -0.028 0.000 1.049 94 K CA 1.516 57.796 56.287 -0.012 0.000 0.931 94 K CB -0.115 32.383 32.500 -0.003 0.000 0.714 94 K HN 0.438 nan 8.250 nan 0.000 0.440 95 E N 0.295 120.481 120.200 -0.024 0.000 2.077 95 E HA -0.140 4.208 4.350 -0.004 0.000 0.193 95 E C 1.966 178.527 176.600 -0.064 0.000 0.989 95 E CA 0.952 57.322 56.400 -0.049 0.000 0.800 95 E CB -0.167 29.530 29.700 -0.006 0.000 0.746 95 E HN 0.330 nan 8.360 nan 0.000 0.452 96 L N 0.864 122.065 121.223 -0.037 0.000 2.362 96 L HA -0.130 4.208 4.340 -0.004 0.000 0.219 96 L C 2.076 178.928 176.870 -0.030 0.000 1.134 96 L CA 0.708 55.529 54.840 -0.033 0.000 0.807 96 L CB -0.310 41.737 42.059 -0.020 0.000 0.927 96 L HN 0.084 nan 8.230 nan 0.000 0.447 97 E N -0.015 120.166 120.200 -0.032 0.000 2.265 97 E HA -0.177 4.171 4.350 -0.004 0.000 0.196 97 E C 0.662 177.249 176.600 -0.021 0.000 0.996 97 E CA 0.789 57.176 56.400 -0.021 0.000 0.832 97 E CB 0.063 29.750 29.700 -0.021 0.000 0.756 97 E HN 0.471 nan 8.360 nan 0.000 0.491 98 D N 0.385 120.756 120.400 -0.049 0.000 2.395 98 D HA -0.021 4.617 4.640 -0.004 0.000 0.226 98 D C 1.440 177.734 176.300 -0.010 0.000 1.146 98 D CA 0.050 54.023 54.000 -0.046 0.000 0.830 98 D CB 0.742 41.468 40.800 -0.122 0.000 0.958 98 D HN 0.002 nan 8.370 nan 0.000 0.501 99 V N 1.369 121.290 119.914 0.011 0.000 2.469 99 V HA -0.242 3.876 4.120 -0.004 0.000 0.251 99 V C 1.070 177.262 176.094 0.164 0.000 1.064 99 V CA 1.689 64.018 62.300 0.047 0.000 1.066 99 V CB -0.141 31.691 31.823 0.015 0.000 0.667 99 V HN 0.148 nan 8.190 nan 0.000 0.461 100 N N 0.215 119.014 118.700 0.166 0.000 2.314 100 N HA 0.132 4.870 4.740 -0.004 0.000 0.200 100 N C 0.078 175.659 175.510 0.119 0.000 1.135 100 N CA 0.279 53.436 53.050 0.178 0.000 0.835 100 N CB 0.127 38.697 38.487 0.139 0.000 0.989 100 N HN 0.570 nan 8.380 nan 0.000 0.478 101 K N -0.127 120.337 120.400 0.107 0.000 2.164 101 K HA 0.177 4.495 4.320 -0.004 0.000 0.258 101 K C -0.613 176.083 176.600 0.160 0.000 0.951 101 K CA -0.718 55.639 56.287 0.117 0.000 0.844 101 K CB 1.857 34.392 32.500 0.059 0.000 1.099 101 K HN 0.110 nan 8.250 nan 0.000 0.435 102 W N 2.741 124.048 121.300 0.012 0.000 2.546 102 W HA 0.179 4.837 4.660 -0.004 0.000 0.323 102 W C 0.062 176.591 176.519 0.016 0.000 1.272 102 W CA 0.648 57.999 57.345 0.012 0.000 1.404 102 W CB 0.347 29.803 29.460 -0.007 0.000 1.411 102 W HN 0.970 nan 8.180 nan 0.000 0.480 103 G N 4.794 113.505 108.800 -0.149 0.000 2.240 103 G HA2 -0.209 3.749 3.960 -0.004 0.000 0.181 103 G HA3 -0.209 3.749 3.960 -0.004 0.000 0.181 103 G C -0.654 174.252 174.900 0.010 0.000 1.028 103 G CA -0.511 44.565 45.100 -0.041 0.000 0.760 103 G HN 0.503 nan 8.290 nan 0.000 0.508 104 L N 1.876 123.060 121.223 -0.065 0.000 2.573 104 L HA 0.262 4.599 4.340 -0.004 0.000 0.290 104 L C 0.875 177.780 176.870 0.059 0.000 1.247 104 L CA 0.435 55.237 54.840 -0.064 0.000 0.876 104 L CB -0.269 41.742 42.059 -0.081 0.000 1.123 104 L HN 0.367 nan 8.230 nan 0.000 0.505 105 H N 4.550 123.594 119.070 -0.044 0.000 2.966 105 H HA 0.044 4.598 4.556 -0.004 0.000 0.217 105 H C 1.378 176.666 175.328 -0.066 0.000 1.906 105 H CA -0.104 55.926 56.048 -0.031 0.000 1.351 105 H CB 0.326 30.080 29.762 -0.014 0.000 1.722 105 H HN 0.683 nan 8.280 nan 0.000 0.562 106 V N 1.045 120.937 119.914 -0.036 0.000 2.380 106 V HA -0.331 3.787 4.120 -0.004 0.000 0.251 106 V C 1.553 177.501 176.094 -0.243 0.000 1.063 106 V CA 1.868 64.057 62.300 -0.184 0.000 1.055 106 V CB -0.504 31.146 31.823 -0.288 0.000 0.657 106 V HN 0.492 nan 8.190 nan 0.000 0.455 107 F N -0.023 119.853 119.950 -0.122 0.000 2.146 107 F HA -0.020 4.505 4.527 -0.004 0.000 0.298 107 F C 2.623 178.358 175.800 -0.108 0.000 1.096 107 F CA 1.719 59.615 58.000 -0.174 0.000 1.275 107 F CB -0.723 38.115 39.000 -0.270 0.000 1.008 107 F HN 0.057 nan 8.300 nan 0.000 0.480 108 R N 1.021 121.585 120.500 0.107 0.000 2.073 108 R HA -0.132 4.206 4.340 -0.004 0.000 0.234 108 R C 2.227 178.548 176.300 0.035 0.000 1.134 108 R CA 1.446 57.583 56.100 0.061 0.000 0.952 108 R CB -1.041 29.312 30.300 0.089 0.000 0.850 108 R HN 0.306 nan 8.270 nan 0.000 0.433 109 I N 0.381 120.963 120.570 0.021 0.000 2.264 109 I HA -0.275 3.893 4.170 -0.004 0.000 0.248 109 I C 2.399 178.503 176.117 -0.021 0.000 1.111 109 I CA 1.349 62.644 61.300 -0.008 0.000 1.382 109 I CB -0.436 37.545 38.000 -0.031 0.000 1.060 109 I HN 0.131 nan 8.210 nan 0.000 0.418 110 A N 0.573 123.375 122.820 -0.031 0.000 1.902 110 A HA -0.225 4.093 4.320 -0.004 0.000 0.217 110 A C 2.194 179.772 177.584 -0.010 0.000 1.181 110 A CA 1.671 53.689 52.037 -0.031 0.000 0.623 110 A CB -0.561 18.419 19.000 -0.033 0.000 0.818 110 A HN 0.446 nan 8.150 nan 0.000 0.443 111 E N -0.186 120.016 120.200 0.003 0.000 2.077 111 E HA -0.148 4.200 4.350 -0.004 0.000 0.193 111 E C 1.801 178.398 176.600 -0.004 0.000 0.989 111 E CA 1.273 57.673 56.400 -0.000 0.000 0.800 111 E CB -0.281 29.419 29.700 0.000 0.000 0.746 111 E HN 0.642 nan 8.360 nan 0.000 0.452 112 L N 0.604 121.825 121.223 -0.003 0.000 2.395 112 L HA -0.021 4.317 4.340 -0.004 0.000 0.218 112 L C 1.997 178.863 176.870 -0.007 0.000 1.130 112 L CA 0.626 55.464 54.840 -0.003 0.000 0.826 112 L CB -0.053 42.007 42.059 0.002 0.000 0.941 112 L HN 0.096 nan 8.230 nan 0.000 0.451 113 S N -0.884 114.809 115.700 -0.011 0.000 2.582 113 S HA 0.283 4.751 4.470 -0.004 0.000 0.234 113 S C 1.306 175.896 174.600 -0.016 0.000 0.961 113 S CA 0.153 58.345 58.200 -0.014 0.000 0.953 113 S CB 0.380 63.568 63.200 -0.020 0.000 0.800 113 S HN 0.446 nan 8.310 nan 0.000 0.471 114 G N 2.054 110.846 108.800 -0.013 0.000 2.221 114 G HA2 -0.361 3.597 3.960 -0.004 0.000 0.265 114 G HA3 -0.361 3.597 3.960 -0.004 0.000 0.265 114 G C 0.233 175.125 174.900 -0.014 0.000 1.041 114 G CA 0.099 45.191 45.100 -0.013 0.000 0.807 114 G HN 1.146 nan 8.290 nan 0.000 0.502 115 N N -1.459 117.231 118.700 -0.016 0.000 2.816 115 N HA -0.182 4.556 4.740 -0.004 0.000 0.247 115 N C 0.601 176.094 175.510 -0.029 0.000 1.100 115 N CA 1.578 54.617 53.050 -0.019 0.000 0.687 115 N CB -0.737 37.744 38.487 -0.009 0.000 1.003 115 N HN 0.745 nan 8.380 nan 0.000 0.554 116 R N -0.199 120.279 120.500 -0.037 0.000 2.834 116 R HA 0.195 4.533 4.340 -0.004 0.000 0.362 116 R C -1.736 174.527 176.300 -0.061 0.000 1.147 116 R CA -0.834 55.237 56.100 -0.047 0.000 1.125 116 R CB 0.786 31.062 30.300 -0.040 0.000 1.361 116 R HN 0.335 nan 8.270 nan 0.000 0.598 117 P HA -0.193 nan 4.420 nan 0.000 0.215 117 P C 1.372 178.609 177.300 -0.105 0.000 1.153 117 P CA 0.827 63.874 63.100 -0.090 0.000 0.853 117 P CB 0.335 31.967 31.700 -0.114 0.000 0.788 118 L N -0.001 121.141 121.223 -0.136 0.000 2.046 118 L HA -0.087 4.251 4.340 -0.004 0.000 0.208 118 L C 2.270 179.077 176.870 -0.105 0.000 1.077 118 L CA 2.230 56.978 54.840 -0.153 0.000 0.747 118 L CB -1.799 40.128 42.059 -0.220 0.000 0.896 118 L HN -0.074 nan 8.230 nan 0.000 0.432 119 T N -0.574 113.927 114.554 -0.088 0.000 2.701 119 T HA -0.157 4.191 4.350 -0.004 0.000 0.263 119 T C 1.968 176.650 174.700 -0.030 0.000 1.040 119 T CA 2.167 64.225 62.100 -0.069 0.000 1.147 119 T CB -0.565 68.261 68.868 -0.070 0.000 0.865 119 T HN 0.398 nan 8.240 nan 0.000 0.426 120 V N 0.721 120.621 119.914 -0.023 0.000 2.261 120 V HA -0.124 3.993 4.120 -0.004 0.000 0.246 120 V C 2.306 178.406 176.094 0.010 0.000 1.047 120 V CA 1.549 63.857 62.300 0.013 0.000 1.015 120 V CB -1.181 30.640 31.823 -0.004 0.000 0.642 120 V HN 0.480 nan 8.190 nan 0.000 0.446 121 I N -0.690 119.862 120.570 -0.030 0.000 2.208 121 I HA -0.210 3.958 4.170 -0.004 0.000 0.245 121 I C 2.951 179.051 176.117 -0.028 0.000 1.097 121 I CA 2.102 63.375 61.300 -0.044 0.000 1.363 121 I CB -0.379 37.577 38.000 -0.073 0.000 1.051 121 I HN 0.294 nan 8.210 nan 0.000 0.413 122 M N -0.372 119.212 119.600 -0.027 0.000 2.117 122 M HA -0.235 4.243 4.480 -0.004 0.000 0.262 122 M C 2.428 178.730 176.300 0.003 0.000 1.065 122 M CA 1.845 57.133 55.300 -0.020 0.000 1.114 122 M CB -1.300 31.236 32.600 -0.106 0.000 1.361 122 M HN 0.290 nan 8.290 nan 0.000 0.408 123 H N 0.052 119.065 119.070 -0.095 0.000 2.395 123 H HA -0.032 4.521 4.556 -0.004 0.000 0.299 123 H C 1.755 177.115 175.328 0.053 0.000 1.070 123 H CA 2.100 58.121 56.048 -0.045 0.000 1.356 123 H CB -0.032 29.700 29.762 -0.050 0.000 1.401 123 H HN 0.221 nan 8.280 nan 0.000 0.524 124 T N 0.450 114.982 114.554 -0.036 0.000 2.737 124 T HA -0.082 4.265 4.350 -0.004 0.000 0.265 124 T C 2.209 176.864 174.700 -0.075 0.000 1.038 124 T CA 1.522 63.569 62.100 -0.088 0.000 1.144 124 T CB -0.256 68.582 68.868 -0.050 0.000 0.866 124 T HN 0.281 nan 8.240 nan 0.000 0.434 125 I N 0.127 120.661 120.570 -0.061 0.000 2.454 125 I HA -0.122 4.046 4.170 -0.004 0.000 0.254 125 I C 1.797 177.932 176.117 0.031 0.000 1.156 125 I CA 1.094 62.298 61.300 -0.160 0.000 1.433 125 I CB -0.261 37.596 38.000 -0.238 0.000 1.082 125 I HN 0.152 nan 8.210 nan 0.000 0.432 126 F N 0.928 120.820 119.950 -0.097 0.000 2.407 126 F HA -0.121 4.404 4.527 -0.004 0.000 0.299 126 F C 2.467 178.236 175.800 -0.052 0.000 1.097 126 F CA 1.138 59.124 58.000 -0.025 0.000 1.422 126 F CB -0.320 38.702 39.000 0.037 0.000 1.067 126 F HN 0.113 nan 8.300 nan 0.000 0.539 127 Q N -0.786 119.023 119.800 0.015 0.000 2.204 127 Q HA -0.133 4.205 4.340 -0.004 0.000 0.198 127 Q C 1.929 177.918 176.000 -0.018 0.000 0.946 127 Q CA 0.999 56.779 55.803 -0.038 0.000 0.859 127 Q CB -0.213 28.451 28.738 -0.122 0.000 0.946 127 Q HN 0.203 nan 8.270 nan 0.000 0.474 128 E N 1.567 121.757 120.200 -0.017 0.000 2.267 128 E HA -0.164 4.184 4.350 -0.004 0.000 0.197 128 E C 1.106 177.731 176.600 0.041 0.000 0.998 128 E CA 1.219 57.629 56.400 0.018 0.000 0.830 128 E CB 0.131 29.849 29.700 0.031 0.000 0.751 128 E HN 0.132 nan 8.360 nan 0.000 0.491 129 R N -0.289 120.220 120.500 0.015 0.000 2.472 129 R HA 0.116 4.453 4.340 -0.004 0.000 0.279 129 R C -0.054 176.228 176.300 -0.031 0.000 0.953 129 R CA 0.562 56.666 56.100 0.007 0.000 1.088 129 R CB 0.196 30.492 30.300 -0.007 0.000 1.197 129 R HN 0.103 nan 8.270 nan 0.000 0.536 130 D N 0.511 120.898 120.400 -0.022 0.000 2.860 130 D HA -0.208 4.429 4.640 -0.004 0.000 0.229 130 D C 0.565 176.843 176.300 -0.037 0.000 1.169 130 D CA 0.502 54.490 54.000 -0.021 0.000 0.737 130 D CB -0.689 40.095 40.800 -0.026 0.000 1.080 130 D HN 0.285 nan 8.370 nan 0.000 0.424 131 L N -0.807 120.379 121.223 -0.061 0.000 2.083 131 L HA -0.164 4.174 4.340 -0.004 0.000 0.209 131 L C 2.367 179.315 176.870 0.130 0.000 1.083 131 L CA 0.821 55.636 54.840 -0.041 0.000 0.752 131 L CB -0.359 41.469 42.059 -0.384 0.000 0.899 131 L HN 0.215 nan 8.230 nan 0.000 0.433 132 L N 0.061 121.394 121.223 0.183 0.000 2.081 132 L HA -0.262 4.076 4.340 -0.004 0.000 0.212 132 L C 2.590 179.546 176.870 0.144 0.000 1.080 132 L CA 1.799 56.781 54.840 0.237 0.000 0.754 132 L CB -0.731 41.465 42.059 0.230 0.000 0.893 132 L HN 0.221 nan 8.230 nan 0.000 0.433 133 K N -0.847 119.593 120.400 0.066 0.000 2.076 133 K HA -0.099 4.219 4.320 -0.004 0.000 0.204 133 K C 1.991 178.558 176.600 -0.056 0.000 1.051 133 K CA 1.429 57.724 56.287 0.015 0.000 0.949 133 K CB -0.027 32.469 32.500 -0.005 0.000 0.726 133 K HN 0.237 nan 8.250 nan 0.000 0.443 134 T N 0.333 114.794 114.554 -0.156 0.000 2.881 134 T HA -0.101 4.247 4.350 -0.004 0.000 0.270 134 T C 0.669 175.038 174.700 -0.551 0.000 1.068 134 T CA 1.170 63.018 62.100 -0.420 0.000 1.131 134 T CB -0.114 68.342 68.868 -0.687 0.000 0.871 134 T HN 0.167 nan 8.240 nan 0.000 0.479 135 F N 0.546 120.516 119.950 0.032 0.000 2.698 135 F HA 0.414 4.939 4.527 -0.002 0.000 0.304 135 F C 0.473 176.312 175.800 0.064 0.000 1.108 135 F CA -1.066 56.965 58.000 0.053 0.000 1.263 135 F CB -0.116 38.934 39.000 0.083 0.000 1.013 135 F HN -0.152 nan 8.300 nan 0.000 0.532 136 K N 1.621 122.118 120.400 0.162 0.000 3.689 136 K HA -0.199 4.119 4.320 -0.004 0.000 0.276 136 K C -0.548 176.137 176.600 0.143 0.000 0.932 136 K CA 0.398 56.758 56.287 0.122 0.000 0.758 136 K CB -1.570 30.986 32.500 0.092 0.000 1.500 136 K HN 0.365 nan 8.250 nan 0.000 0.448 137 I N 2.716 123.386 120.570 0.166 0.000 2.306 137 I HA 0.166 4.334 4.170 -0.004 0.000 0.288 137 I C -1.529 174.652 176.117 0.108 0.000 1.036 137 I CA -2.359 59.028 61.300 0.144 0.000 1.221 137 I CB 0.682 38.806 38.000 0.207 0.000 1.385 137 I HN 0.034 nan 8.210 nan 0.000 0.472 138 P HA -0.076 nan 4.420 nan 0.000 0.262 138 P C 1.225 178.555 177.300 0.050 0.000 1.182 138 P CA 0.036 63.167 63.100 0.052 0.000 0.761 138 P CB 0.978 32.697 31.700 0.031 0.000 0.795 139 V N 1.905 121.854 119.914 0.058 0.000 2.278 139 V HA -0.329 3.789 4.120 -0.004 0.000 0.251 139 V C 1.869 177.953 176.094 -0.017 0.000 1.062 139 V CA 2.587 64.916 62.300 0.049 0.000 1.038 139 V CB -1.559 30.297 31.823 0.056 0.000 0.646 139 V HN 0.534 nan 8.190 nan 0.000 0.447 140 D N -0.146 120.246 120.400 -0.012 0.000 2.144 140 D HA -0.148 4.490 4.640 -0.004 0.000 0.200 140 D C 1.995 178.279 176.300 -0.027 0.000 0.978 140 D CA 2.014 55.997 54.000 -0.028 0.000 0.833 140 D CB -1.126 39.667 40.800 -0.013 0.000 0.961 140 D HN 0.514 nan 8.370 nan 0.000 0.470 141 T N 0.956 115.502 114.554 -0.014 0.000 2.643 141 T HA -0.115 4.233 4.350 -0.004 0.000 0.264 141 T C 1.874 176.566 174.700 -0.014 0.000 1.045 141 T CA 1.237 63.329 62.100 -0.013 0.000 1.155 141 T CB -0.536 68.318 68.868 -0.023 0.000 0.863 141 T HN 0.106 nan 8.240 nan 0.000 0.420 142 L N 1.296 122.501 121.223 -0.031 0.000 1.990 142 L HA -0.091 4.247 4.340 -0.004 0.000 0.213 142 L C 2.213 179.049 176.870 -0.057 0.000 1.072 142 L CA 1.682 56.492 54.840 -0.049 0.000 0.755 142 L CB -0.751 41.285 42.059 -0.038 0.000 0.889 142 L HN 0.312 nan 8.230 nan 0.000 0.432 143 I N -1.284 119.214 120.570 -0.120 0.000 2.163 143 I HA -0.331 3.837 4.170 -0.004 0.000 0.243 143 I C 2.300 178.371 176.117 -0.075 0.000 1.085 143 I CA 1.829 63.040 61.300 -0.149 0.000 1.347 143 I CB -0.999 36.888 38.000 -0.189 0.000 1.044 143 I HN 0.301 nan 8.210 nan 0.000 0.408 144 T N 0.099 114.628 114.554 -0.041 0.000 2.720 144 T HA -0.266 4.081 4.350 -0.004 0.000 0.268 144 T C 1.770 176.465 174.700 -0.008 0.000 1.037 144 T CA 1.800 63.888 62.100 -0.021 0.000 1.144 144 T CB -0.476 68.390 68.868 -0.003 0.000 0.864 144 T HN 0.382 nan 8.240 nan 0.000 0.444 145 Y N 1.680 121.930 120.300 -0.084 0.000 2.133 145 Y HA -0.054 4.493 4.550 -0.005 0.000 0.287 145 Y C 2.061 177.920 175.900 -0.068 0.000 1.134 145 Y CA 1.134 59.187 58.100 -0.078 0.000 1.133 145 Y CB -0.569 37.831 38.460 -0.101 0.000 0.987 145 Y HN 0.104 nan 8.280 nan 0.000 0.502 146 L N -0.319 120.879 121.223 -0.042 0.000 2.043 146 L HA -0.323 4.015 4.340 -0.004 0.000 0.212 146 L C 2.533 179.301 176.870 -0.169 0.000 1.075 146 L CA 1.907 56.673 54.840 -0.123 0.000 0.752 146 L CB -0.611 41.404 42.059 -0.073 0.000 0.891 146 L HN 0.384 nan 8.230 nan 0.000 0.432 147 M N -1.248 118.275 119.600 -0.128 0.000 2.175 147 M HA -0.154 4.324 4.480 -0.004 0.000 0.264 147 M C 2.270 178.514 176.300 -0.093 0.000 1.063 147 M CA 1.774 57.019 55.300 -0.092 0.000 1.119 147 M CB -0.717 31.844 32.600 -0.065 0.000 1.377 147 M HN 0.227 nan 8.290 nan 0.000 0.415 148 T N 1.440 115.899 114.554 -0.158 0.000 2.701 148 T HA -0.117 4.231 4.350 -0.004 0.000 0.263 148 T C 1.747 176.331 174.700 -0.192 0.000 1.040 148 T CA 1.217 63.225 62.100 -0.153 0.000 1.147 148 T CB -0.367 68.368 68.868 -0.222 0.000 0.865 148 T HN 0.244 nan 8.240 nan 0.000 0.426 149 L N 1.640 122.601 121.223 -0.437 0.000 1.990 149 L HA -0.112 4.226 4.340 -0.004 0.000 0.213 149 L C 2.420 179.308 176.870 0.029 0.000 1.072 149 L CA 2.139 56.777 54.840 -0.336 0.000 0.755 149 L CB -0.730 41.034 42.059 -0.492 0.000 0.889 149 L HN 0.312 nan 8.230 nan 0.000 0.432 150 E N -1.158 119.055 120.200 0.021 0.000 2.204 150 E HA -0.251 4.097 4.350 -0.004 0.000 0.195 150 E C 1.506 178.203 176.600 0.162 0.000 0.990 150 E CA 1.261 57.729 56.400 0.112 0.000 0.821 150 E CB -0.079 29.605 29.700 -0.027 0.000 0.750 150 E HN 0.574 nan 8.360 nan 0.000 0.477 151 D N -0.568 119.907 120.400 0.125 0.000 2.269 151 D HA -0.086 4.552 4.640 -0.004 0.000 0.208 151 D C 0.717 177.101 176.300 0.140 0.000 0.963 151 D CA 0.804 54.879 54.000 0.124 0.000 0.864 151 D CB -0.019 40.849 40.800 0.114 0.000 0.936 151 D HN 0.309 nan 8.370 nan 0.000 0.505 152 H N -1.527 117.565 119.070 0.037 0.000 2.524 152 H HA 0.175 4.728 4.556 -0.005 0.000 0.280 152 H C -0.568 174.768 175.328 0.014 0.000 1.018 152 H CA -0.060 55.999 56.048 0.018 0.000 1.165 152 H CB -0.292 29.432 29.762 -0.063 0.000 1.411 152 H HN 0.080 nan 8.280 nan 0.000 0.569 153 Y N 0.183 120.572 120.300 0.148 0.000 2.361 153 Y HA 0.216 4.765 4.550 -0.002 0.000 0.332 153 Y C 0.420 176.464 175.900 0.240 0.000 1.101 153 Y CA -0.727 57.450 58.100 0.128 0.000 1.137 153 Y CB 0.821 39.297 38.460 0.028 0.000 1.207 153 Y HN 0.234 nan 8.280 nan 0.000 0.463 154 H N 2.193 121.362 119.070 0.164 0.000 2.723 154 H HA 0.269 4.823 4.556 -0.005 0.000 0.294 154 H C 0.361 175.752 175.328 0.105 0.000 1.079 154 H CA -0.107 56.004 56.048 0.106 0.000 1.411 154 H CB 1.371 31.191 29.762 0.096 0.000 1.439 154 H HN 0.943 nan 8.280 nan 0.000 0.474 155 A N 3.319 126.242 122.820 0.173 0.000 2.121 155 A HA -0.160 4.158 4.320 -0.004 0.000 0.218 155 A C 1.726 179.367 177.584 0.095 0.000 1.154 155 A CA 1.236 53.338 52.037 0.107 0.000 0.679 155 A CB -0.108 18.927 19.000 0.058 0.000 0.795 155 A HN 0.857 nan 8.150 nan 0.000 0.458 156 D N -0.555 119.910 120.400 0.108 0.000 2.340 156 D HA 0.068 4.706 4.640 -0.004 0.000 0.220 156 D C -0.118 176.249 176.300 0.111 0.000 1.039 156 D CA 0.143 54.195 54.000 0.087 0.000 0.866 156 D CB -0.086 40.754 40.800 0.065 0.000 0.913 156 D HN 0.139 nan 8.370 nan 0.000 0.523 157 V N 1.497 121.500 119.914 0.148 0.000 2.347 157 V HA 0.383 4.501 4.120 -0.004 0.000 0.280 157 V C 1.489 177.649 176.094 0.111 0.000 1.021 157 V CA -0.382 62.004 62.300 0.142 0.000 0.847 157 V CB 1.059 32.991 31.823 0.182 0.000 0.990 157 V HN 0.162 nan 8.190 nan 0.000 0.444 158 A N 4.228 127.101 122.820 0.087 0.000 1.883 158 A HA -0.206 4.112 4.320 -0.004 0.000 0.217 158 A C 1.804 179.463 177.584 0.124 0.000 1.186 158 A CA 2.172 54.255 52.037 0.077 0.000 0.624 158 A CB -0.421 18.601 19.000 0.036 0.000 0.822 158 A HN 0.894 nan 8.150 nan 0.000 0.444 159 Y N -0.556 119.709 120.300 -0.059 0.000 2.259 159 Y HA 0.163 4.711 4.550 -0.004 0.000 0.285 159 Y C 0.778 176.524 175.900 -0.256 0.000 1.130 159 Y CA 0.771 58.776 58.100 -0.158 0.000 1.144 159 Y CB -0.167 38.019 38.460 -0.457 0.000 1.093 159 Y HN 0.392 nan 8.280 nan 0.000 0.507 160 H N 2.101 121.089 119.070 -0.138 0.000 3.792 160 H HA 0.164 4.719 4.556 -0.003 0.000 0.229 160 H C -0.753 174.576 175.328 0.002 0.000 1.632 160 H CA 0.150 56.051 56.048 -0.244 0.000 1.522 160 H CB -1.211 28.178 29.762 -0.621 0.000 1.822 160 H HN 0.377 nan 8.280 nan 0.000 0.672 161 N N -0.411 118.349 118.700 0.100 0.000 3.283 161 N HA 0.062 4.800 4.740 -0.004 0.000 0.338 161 N C 0.940 176.355 175.510 -0.158 0.000 1.517 161 N CA -0.968 52.179 53.050 0.160 0.000 0.733 161 N CB 0.297 38.847 38.487 0.104 0.000 1.797 161 N HN 0.155 nan 8.380 nan 0.000 0.637 162 N N 0.205 118.763 118.700 -0.236 0.000 2.289 162 N HA -0.114 4.624 4.740 -0.004 0.000 0.184 162 N C 1.216 176.515 175.510 -0.351 0.000 1.016 162 N CA 1.212 53.957 53.050 -0.508 0.000 0.872 162 N CB -0.510 37.826 38.487 -0.252 0.000 0.973 162 N HN 0.662 nan 8.380 nan 0.000 0.433 163 I N 0.553 121.022 120.570 -0.168 0.000 2.252 163 I HA -0.234 3.934 4.170 -0.004 0.000 0.245 163 I C 2.638 178.728 176.117 -0.045 0.000 1.102 163 I CA 1.480 62.710 61.300 -0.117 0.000 1.385 163 I CB -0.565 37.385 38.000 -0.085 0.000 1.064 163 I HN 0.186 nan 8.210 nan 0.000 0.414 164 H N 1.514 120.497 119.070 -0.146 0.000 2.387 164 H HA -0.085 4.468 4.556 -0.004 0.000 0.299 164 H C 2.098 177.215 175.328 -0.352 0.000 1.090 164 H CA 1.577 57.361 56.048 -0.440 0.000 1.332 164 H CB 0.005 29.323 29.762 -0.739 0.000 1.386 164 H HN 0.277 nan 8.280 nan 0.000 0.516 165 A N 1.068 123.560 122.820 -0.546 0.000 1.873 165 A HA -0.012 4.306 4.320 -0.004 0.000 0.215 165 A C 2.684 180.034 177.584 -0.389 0.000 1.186 165 A CA 1.738 53.447 52.037 -0.547 0.000 0.616 165 A CB -1.457 17.008 19.000 -0.891 0.000 0.823 165 A HN 0.625 nan 8.150 nan 0.000 0.442 166 A N 0.002 122.617 122.820 -0.342 0.000 1.908 166 A HA -0.250 4.068 4.320 -0.004 0.000 0.218 166 A C 1.861 179.314 177.584 -0.219 0.000 1.181 166 A CA 2.371 54.267 52.037 -0.236 0.000 0.627 166 A CB -0.777 18.100 19.000 -0.204 0.000 0.818 166 A HN 0.555 nan 8.150 nan 0.000 0.445 167 D N -0.580 119.670 120.400 -0.250 0.000 2.117 167 D HA -0.112 4.526 4.640 -0.004 0.000 0.197 167 D C 1.749 177.871 176.300 -0.296 0.000 0.987 167 D CA 1.559 55.414 54.000 -0.241 0.000 0.829 167 D CB -0.122 40.569 40.800 -0.181 0.000 0.961 167 D HN 0.155 nan 8.370 nan 0.000 0.460 168 V N -0.293 119.390 119.914 -0.386 0.000 2.548 168 V HA -0.141 3.976 4.120 -0.004 0.000 0.249 168 V C 2.588 178.554 176.094 -0.213 0.000 1.055 168 V CA 0.892 62.982 62.300 -0.349 0.000 1.065 168 V CB -0.120 31.395 31.823 -0.513 0.000 0.681 168 V HN 0.131 nan 8.190 nan 0.000 0.462 169 V N -0.149 119.661 119.914 -0.173 0.000 2.237 169 V HA -0.286 3.832 4.120 -0.004 0.000 0.245 169 V C 2.587 178.675 176.094 -0.011 0.000 1.046 169 V CA 2.352 64.610 62.300 -0.070 0.000 1.007 169 V CB -0.570 31.218 31.823 -0.059 0.000 0.638 169 V HN 0.545 nan 8.190 nan 0.000 0.445 170 Q N -0.308 119.464 119.800 -0.047 0.000 2.170 170 Q HA -0.177 4.161 4.340 -0.004 0.000 0.203 170 Q C 2.329 178.356 176.000 0.046 0.000 0.976 170 Q CA 2.195 58.004 55.803 0.010 0.000 0.858 170 Q CB -0.180 28.522 28.738 -0.060 0.000 0.907 170 Q HN 0.646 nan 8.270 nan 0.000 0.433 171 S N -0.251 115.407 115.700 -0.070 0.000 2.371 171 S HA -0.074 4.394 4.470 -0.004 0.000 0.224 171 S C 1.941 176.643 174.600 0.169 0.000 1.029 171 S CA 1.475 59.641 58.200 -0.057 0.000 0.978 171 S CB -0.256 62.810 63.200 -0.223 0.000 0.833 171 S HN 0.460 nan 8.310 nan 0.000 0.466 172 T N 0.702 115.300 114.554 0.073 0.000 2.788 172 T HA -0.144 4.204 4.350 -0.004 0.000 0.268 172 T C 1.709 176.486 174.700 0.130 0.000 1.044 172 T CA 1.719 63.857 62.100 0.064 0.000 1.139 172 T CB -0.447 68.418 68.868 -0.005 0.000 0.867 172 T HN 0.573 nan 8.240 nan 0.000 0.454 173 H N 1.030 120.139 119.070 0.065 0.000 2.353 173 H HA -0.054 4.500 4.556 -0.004 0.000 0.298 173 H C 1.930 177.333 175.328 0.124 0.000 1.103 173 H CA 1.614 57.712 56.048 0.082 0.000 1.293 173 H CB -0.583 29.219 29.762 0.067 0.000 1.372 173 H HN 0.167 nan 8.280 nan 0.000 0.501 174 V N 0.407 120.335 119.914 0.024 0.000 2.379 174 V HA -0.173 3.945 4.120 -0.004 0.000 0.245 174 V C 2.730 178.899 176.094 0.124 0.000 1.044 174 V CA 1.546 63.873 62.300 0.045 0.000 1.036 174 V CB -0.580 31.433 31.823 0.317 0.000 0.664 174 V HN 0.372 nan 8.190 nan 0.000 0.453 175 L N -0.618 120.734 121.223 0.216 0.000 2.131 175 L HA -0.180 4.158 4.340 -0.004 0.000 0.210 175 L C 2.370 179.370 176.870 0.216 0.000 1.092 175 L CA 1.409 56.386 54.840 0.228 0.000 0.759 175 L CB -0.502 41.649 42.059 0.154 0.000 0.903 175 L HN 0.298 nan 8.230 nan 0.000 0.435 176 L N -1.146 120.158 121.223 0.136 0.000 2.141 176 L HA -0.154 4.184 4.340 -0.004 0.000 0.209 176 L C 2.165 179.106 176.870 0.119 0.000 1.094 176 L CA 0.886 55.814 54.840 0.147 0.000 0.763 176 L CB -0.273 41.844 42.059 0.097 0.000 0.908 176 L HN 0.162 nan 8.230 nan 0.000 0.437 177 S N -1.341 114.378 115.700 0.031 0.000 2.631 177 S HA -0.019 4.449 4.470 -0.004 0.000 0.217 177 S C 0.856 175.479 174.600 0.039 0.000 0.958 177 S CA 0.033 58.238 58.200 0.009 0.000 0.920 177 S CB -0.250 62.907 63.200 -0.073 0.000 0.776 177 S HN 0.298 nan 8.310 nan 0.000 0.517 178 T N 3.145 117.749 114.554 0.083 0.000 2.928 178 T HA 0.098 4.445 4.350 -0.004 0.000 0.305 178 T C -1.650 173.069 174.700 0.033 0.000 1.035 178 T CA -1.458 60.684 62.100 0.069 0.000 1.145 178 T CB 0.774 69.712 68.868 0.118 0.000 0.963 178 T HN 0.022 nan 8.240 nan 0.000 0.545 179 P HA -0.066 nan 4.420 nan 0.000 0.216 179 P C 1.105 178.388 177.300 -0.029 0.000 1.153 179 P CA 1.100 64.194 63.100 -0.011 0.000 0.858 179 P CB 0.027 31.719 31.700 -0.015 0.000 0.789 180 A N -1.506 121.287 122.820 -0.044 0.000 2.216 180 A HA -0.059 4.259 4.320 -0.004 0.000 0.214 180 A C 1.798 179.331 177.584 -0.086 0.000 1.160 180 A CA 1.134 53.126 52.037 -0.074 0.000 0.725 180 A CB -1.208 17.727 19.000 -0.109 0.000 0.784 180 A HN 0.192 nan 8.150 nan 0.000 0.472 181 L N -1.131 120.062 121.223 -0.051 0.000 2.858 181 L HA 0.187 4.525 4.340 -0.004 0.000 0.251 181 L C 0.633 177.466 176.870 -0.060 0.000 1.149 181 L CA -0.278 54.524 54.840 -0.063 0.000 0.955 181 L CB 0.180 42.282 42.059 0.071 0.000 1.289 181 L HN 0.396 nan 8.230 nan 0.000 0.542 182 E N 1.349 121.529 120.200 -0.034 0.000 2.529 182 E HA 0.060 4.407 4.350 -0.004 0.000 0.259 182 E C 1.203 177.772 176.600 -0.051 0.000 0.966 182 E CA 0.910 57.296 56.400 -0.022 0.000 0.937 182 E CB 0.513 30.202 29.700 -0.018 0.000 0.923 182 E HN 0.301 nan 8.360 nan 0.000 0.468 183 A N 2.654 125.455 122.820 -0.031 0.000 3.661 183 A HA -0.260 4.058 4.320 -0.004 0.000 0.269 183 A C 1.329 178.856 177.584 -0.095 0.000 1.056 183 A CA 1.266 53.278 52.037 -0.042 0.000 1.159 183 A CB -2.134 16.840 19.000 -0.043 0.000 1.105 183 A HN 0.510 nan 8.150 nan 0.000 0.907 184 V N -1.565 118.232 119.914 -0.196 0.000 2.427 184 V HA 0.029 4.147 4.120 -0.004 0.000 0.248 184 V C 1.244 177.056 176.094 -0.469 0.000 1.051 184 V CA 1.971 64.027 62.300 -0.406 0.000 1.048 184 V CB -0.599 30.813 31.823 -0.685 0.000 0.666 184 V HN 0.521 nan 8.190 nan 0.000 0.456 185 F N 0.469 120.429 119.950 0.017 0.000 2.458 185 F HA 0.519 5.044 4.527 -0.003 0.000 0.330 185 F C 0.915 176.733 175.800 0.031 0.000 1.082 185 F CA -1.107 56.908 58.000 0.025 0.000 0.995 185 F CB 0.964 39.984 39.000 0.032 0.000 1.170 185 F HN -0.069 nan 8.300 nan 0.000 0.478 186 T N -2.427 112.281 114.554 0.256 0.000 2.788 186 T HA 0.140 4.488 4.350 -0.004 0.000 0.280 186 T C 0.759 175.560 174.700 0.169 0.000 0.984 186 T CA -0.644 61.553 62.100 0.162 0.000 0.972 186 T CB 0.741 69.695 68.868 0.144 0.000 1.039 186 T HN 0.502 nan 8.240 nan 0.000 0.530 187 D N -0.221 120.264 120.400 0.142 0.000 2.178 187 D HA -0.049 4.589 4.640 -0.004 0.000 0.202 187 D C 1.872 178.400 176.300 0.379 0.000 0.974 187 D CA 0.645 54.758 54.000 0.188 0.000 0.841 187 D CB -0.163 40.642 40.800 0.008 0.000 0.953 187 D HN 0.373 nan 8.370 nan 0.000 0.478 188 L N 1.336 122.767 121.223 0.346 0.000 2.044 188 L HA -0.110 4.228 4.340 -0.004 0.000 0.205 188 L C 1.965 178.874 176.870 0.066 0.000 1.075 188 L CA 1.648 56.613 54.840 0.208 0.000 0.747 188 L CB -0.297 41.852 42.059 0.149 0.000 0.903 188 L HN -0.086 nan 8.230 nan 0.000 0.435 189 E N -0.561 119.693 120.200 0.091 0.000 2.150 189 E HA -0.204 4.144 4.350 -0.004 0.000 0.193 189 E C 2.274 178.845 176.600 -0.048 0.000 0.985 189 E CA 1.384 57.795 56.400 0.018 0.000 0.814 189 E CB -0.152 29.587 29.700 0.064 0.000 0.752 189 E HN 0.541 nan 8.360 nan 0.000 0.466 190 I N 0.675 121.262 120.570 0.028 0.000 2.353 190 I HA -0.190 3.978 4.170 -0.004 0.000 0.248 190 I C 2.291 178.426 176.117 0.029 0.000 1.119 190 I CA 0.390 61.701 61.300 0.018 0.000 1.417 190 I CB 0.031 38.085 38.000 0.090 0.000 1.078 190 I HN 0.136 nan 8.210 nan 0.000 0.421 191 L N 0.915 122.161 121.223 0.038 0.000 2.275 191 L HA -0.059 4.279 4.340 -0.004 0.000 0.215 191 L C 2.348 179.246 176.870 0.047 0.000 1.119 191 L CA 1.693 56.534 54.840 0.002 0.000 0.790 191 L CB -0.537 41.426 42.059 -0.160 0.000 0.919 191 L HN 0.139 nan 8.230 nan 0.000 0.443 192 A N -0.366 122.458 122.820 0.006 0.000 1.855 192 A HA 0.071 4.389 4.320 -0.004 0.000 0.213 192 A C 2.430 180.064 177.584 0.084 0.000 1.195 192 A CA 1.222 53.286 52.037 0.045 0.000 0.610 192 A CB -1.154 17.843 19.000 -0.004 0.000 0.837 192 A HN 0.487 nan 8.150 nan 0.000 0.444 193 A N -0.341 122.479 122.820 0.001 0.000 2.019 193 A HA -0.036 4.282 4.320 -0.004 0.000 0.219 193 A C 2.052 179.658 177.584 0.037 0.000 1.164 193 A CA 1.481 53.503 52.037 -0.025 0.000 0.644 193 A CB -0.557 18.374 19.000 -0.115 0.000 0.805 193 A HN 0.516 nan 8.150 nan 0.000 0.449 194 I N -2.530 118.105 120.570 0.108 0.000 2.339 194 I HA -0.098 4.070 4.170 -0.004 0.000 0.245 194 I C 2.278 178.543 176.117 0.246 0.000 1.096 194 I CA 0.968 62.372 61.300 0.174 0.000 1.408 194 I CB -0.314 37.819 38.000 0.221 0.000 1.092 194 I HN 0.400 nan 8.210 nan 0.000 0.423 195 F N 2.161 122.210 119.950 0.164 0.000 2.113 195 F HA -0.173 4.351 4.527 -0.005 0.000 0.297 195 F C 2.509 178.373 175.800 0.108 0.000 1.103 195 F CA 1.305 59.419 58.000 0.190 0.000 1.248 195 F CB -0.446 38.700 39.000 0.244 0.000 0.999 195 F HN -0.008 nan 8.300 nan 0.000 0.475 196 A N -0.397 122.484 122.820 0.102 0.000 1.892 196 A HA -0.232 4.085 4.320 -0.004 0.000 0.218 196 A C 2.397 179.950 177.584 -0.051 0.000 1.188 196 A CA 2.357 54.381 52.037 -0.023 0.000 0.631 196 A CB -1.399 17.623 19.000 0.036 0.000 0.822 196 A HN 0.435 nan 8.150 nan 0.000 0.447 197 S N -0.284 115.399 115.700 -0.028 0.000 2.382 197 S HA -0.050 4.417 4.470 -0.004 0.000 0.228 197 S C 2.233 176.845 174.600 0.020 0.000 1.027 197 S CA 1.186 59.357 58.200 -0.048 0.000 0.991 197 S CB -0.458 62.692 63.200 -0.084 0.000 0.823 197 S HN 0.827 nan 8.310 nan 0.000 0.469 198 A N 1.492 124.283 122.820 -0.048 0.000 1.969 198 A HA 0.023 4.341 4.320 -0.004 0.000 0.218 198 A C 1.991 179.536 177.584 -0.065 0.000 1.169 198 A CA 1.317 53.308 52.037 -0.078 0.000 0.635 198 A CB -0.610 18.347 19.000 -0.072 0.000 0.810 198 A HN 0.701 nan 8.150 nan 0.000 0.445 199 I N -3.863 116.597 120.570 -0.183 0.000 4.018 199 I HA 0.129 4.296 4.170 -0.004 0.000 0.337 199 I C 1.796 177.810 176.117 -0.171 0.000 1.327 199 I CA 0.495 61.673 61.300 -0.203 0.000 1.100 199 I CB -0.441 37.285 38.000 -0.456 0.000 1.025 199 I HN 0.438 nan 8.210 nan 0.000 0.396 200 H N 0.985 119.965 119.070 -0.150 0.000 2.518 200 H HA -0.135 4.419 4.556 -0.003 0.000 0.294 200 H C -0.105 175.032 175.328 -0.319 0.000 1.083 200 H CA 1.587 57.555 56.048 -0.133 0.000 1.264 200 H CB -0.148 29.572 29.762 -0.069 0.000 1.370 200 H HN 0.426 nan 8.280 nan 0.000 0.560 201 D N 0.897 120.711 120.400 -0.976 0.000 2.636 201 D HA 0.124 4.762 4.640 -0.004 0.000 0.270 201 D C -0.263 175.459 176.300 -0.963 0.000 1.430 201 D CA -0.282 52.952 54.000 -1.277 0.000 0.796 201 D CB 0.739 41.197 40.800 -0.568 0.000 1.117 201 D HN 0.113 nan 8.370 nan 0.000 0.480 202 V N 1.299 120.674 119.914 -0.899 0.000 2.763 202 V HA 0.018 4.136 4.120 -0.004 0.000 0.306 202 V C 0.765 176.582 176.094 -0.461 0.000 1.059 202 V CA 0.762 62.368 62.300 -1.156 0.000 1.138 202 V CB 0.942 32.337 31.823 -0.713 0.000 0.940 202 V HN 0.391 nan 8.190 nan 0.000 0.489 203 D N 2.810 122.929 120.400 -0.469 0.000 2.870 203 D HA -0.229 4.409 4.640 -0.004 0.000 0.228 203 D C 0.162 176.345 176.300 -0.195 0.000 1.147 203 D CA 1.271 55.191 54.000 -0.135 0.000 0.757 203 D CB -1.423 39.446 40.800 0.116 0.000 1.091 203 D HN 0.873 nan 8.370 nan 0.000 0.429 204 H N -0.062 118.792 119.070 -0.359 0.000 2.929 204 H HA 0.123 4.677 4.556 -0.002 0.000 0.317 204 H C -1.430 173.640 175.328 -0.429 0.000 1.031 204 H CA -0.403 55.542 56.048 -0.173 0.000 1.466 204 H CB 1.311 31.011 29.762 -0.104 0.000 1.482 204 H HN 0.134 nan 8.280 nan 0.000 0.561 205 P HA 0.027 nan 4.420 nan 0.000 0.229 205 P C 0.655 178.051 177.300 0.161 0.000 1.160 205 P CA 1.499 64.622 63.100 0.040 0.000 0.777 205 P CB 0.591 32.290 31.700 -0.001 0.000 0.814 206 G N -0.582 108.439 108.800 0.368 0.000 2.144 206 G HA2 -0.134 3.824 3.960 -0.004 0.000 0.218 206 G HA3 -0.134 3.824 3.960 -0.004 0.000 0.218 206 G C -0.003 174.969 174.900 0.122 0.000 0.988 206 G CA -0.003 45.248 45.100 0.251 0.000 0.659 206 G HN 0.572 nan 8.290 nan 0.000 0.522 207 V N -1.663 118.276 119.914 0.041 0.000 2.962 207 V HA 0.947 5.064 4.120 -0.004 0.000 0.313 207 V C 0.561 176.639 176.094 -0.026 0.000 1.099 207 V CA -0.190 62.038 62.300 -0.120 0.000 0.971 207 V CB 1.496 33.022 31.823 -0.496 0.000 1.028 207 V HN 1.433 nan 8.190 nan 0.000 0.430 208 S N 1.807 117.520 115.700 0.022 0.000 2.600 208 S HA 0.229 4.697 4.470 -0.004 0.000 0.265 208 S C 0.845 175.479 174.600 0.057 0.000 1.325 208 S CA -0.018 58.212 58.200 0.051 0.000 1.002 208 S CB 0.448 63.679 63.200 0.051 0.000 0.921 208 S HN 0.820 nan 8.310 nan 0.000 0.554 209 N N 1.037 119.753 118.700 0.027 0.000 2.061 209 N HA -0.186 4.552 4.740 -0.004 0.000 0.193 209 N C 1.732 177.273 175.510 0.052 0.000 1.030 209 N CA 1.769 54.830 53.050 0.018 0.000 0.856 209 N CB -0.787 37.706 38.487 0.011 0.000 1.023 209 N HN 0.791 nan 8.380 nan 0.000 0.424 210 Q N 0.122 119.959 119.800 0.061 0.000 2.181 210 Q HA -0.077 4.261 4.340 -0.004 0.000 0.205 210 Q C 1.791 177.843 176.000 0.086 0.000 0.980 210 Q CA 1.172 57.010 55.803 0.057 0.000 0.862 210 Q CB -0.526 28.239 28.738 0.046 0.000 0.905 210 Q HN 0.437 nan 8.270 nan 0.000 0.429 211 F N -0.574 119.364 119.950 -0.020 0.000 2.206 211 F HA -0.030 4.494 4.527 -0.004 0.000 0.298 211 F C 1.450 177.238 175.800 -0.020 0.000 1.090 211 F CA 0.962 58.953 58.000 -0.014 0.000 1.323 211 F CB -0.018 38.980 39.000 -0.004 0.000 1.028 211 F HN 0.075 nan 8.300 nan 0.000 0.492 212 L N -0.150 121.193 121.223 0.201 0.000 2.093 212 L HA -0.212 4.126 4.340 -0.004 0.000 0.208 212 L C 2.415 179.272 176.870 -0.021 0.000 1.085 212 L CA 1.259 56.149 54.840 0.082 0.000 0.755 212 L CB -0.663 41.430 42.059 0.057 0.000 0.904 212 L HN 0.184 nan 8.230 nan 0.000 0.435 213 I N -0.099 120.462 120.570 -0.015 0.000 2.163 213 I HA -0.265 3.903 4.170 -0.004 0.000 0.240 213 I C 2.183 178.257 176.117 -0.071 0.000 1.081 213 I CA 1.131 62.413 61.300 -0.030 0.000 1.353 213 I CB -0.398 37.596 38.000 -0.010 0.000 1.054 213 I HN 0.298 nan 8.210 nan 0.000 0.407 214 N N 0.488 119.126 118.700 -0.102 0.000 2.205 214 N HA -0.154 4.584 4.740 -0.004 0.000 0.186 214 N C 1.738 177.134 175.510 -0.189 0.000 1.015 214 N CA 1.989 54.955 53.050 -0.140 0.000 0.862 214 N CB -0.612 37.779 38.487 -0.161 0.000 0.986 214 N HN 0.469 nan 8.380 nan 0.000 0.429 215 T N -2.666 111.727 114.554 -0.268 0.000 3.129 215 T HA 0.116 4.464 4.350 -0.004 0.000 0.251 215 T C 0.298 174.914 174.700 -0.140 0.000 1.117 215 T CA -0.210 61.738 62.100 -0.253 0.000 1.034 215 T CB -0.010 68.627 68.868 -0.384 0.000 0.968 215 T HN 0.014 nan 8.240 nan 0.000 0.526 216 N N 1.651 120.287 118.700 -0.106 0.000 2.776 216 N HA -0.151 4.587 4.740 -0.004 0.000 0.249 216 N C 0.063 175.538 175.510 -0.057 0.000 1.111 216 N CA 0.966 53.975 53.050 -0.069 0.000 0.711 216 N CB -2.052 36.400 38.487 -0.059 0.000 1.065 216 N HN 0.917 nan 8.380 nan 0.000 0.556 217 S N -0.591 115.075 115.700 -0.057 0.000 2.559 217 S HA -0.027 4.441 4.470 -0.004 0.000 0.282 217 S C 1.431 176.004 174.600 -0.044 0.000 1.336 217 S CA 0.345 58.521 58.200 -0.040 0.000 1.037 217 S CB 1.519 64.706 63.200 -0.022 0.000 0.853 217 S HN 0.419 nan 8.310 nan 0.000 0.523 218 E N 0.764 120.935 120.200 -0.048 0.000 2.160 218 E HA -0.194 4.154 4.350 -0.004 0.000 0.195 218 E C 1.612 178.164 176.600 -0.080 0.000 0.991 218 E CA 0.906 57.270 56.400 -0.060 0.000 0.810 218 E CB -0.170 29.496 29.700 -0.057 0.000 0.742 218 E HN 0.638 nan 8.360 nan 0.000 0.466 219 L N 1.052 122.228 121.223 -0.077 0.000 2.017 219 L HA -0.109 4.229 4.340 -0.004 0.000 0.208 219 L C 2.460 179.332 176.870 0.003 0.000 1.073 219 L CA 2.155 56.956 54.840 -0.066 0.000 0.745 219 L CB -1.028 40.969 42.059 -0.103 0.000 0.894 219 L HN 0.264 nan 8.230 nan 0.000 0.432 220 A N -1.013 121.807 122.820 0.000 0.000 1.933 220 A HA -0.157 4.161 4.320 -0.004 0.000 0.218 220 A C 2.244 179.831 177.584 0.004 0.000 1.175 220 A CA 1.664 53.715 52.037 0.023 0.000 0.628 220 A CB -0.708 18.291 19.000 -0.000 0.000 0.814 220 A HN 0.446 nan 8.150 nan 0.000 0.444 221 L N -1.808 119.395 121.223 -0.034 0.000 2.056 221 L HA -0.175 4.163 4.340 -0.004 0.000 0.207 221 L C 2.733 179.555 176.870 -0.079 0.000 1.078 221 L CA 1.704 56.516 54.840 -0.046 0.000 0.749 221 L CB -0.556 41.471 42.059 -0.052 0.000 0.901 221 L HN 0.467 nan 8.230 nan 0.000 0.433 222 M N -0.354 119.156 119.600 -0.151 0.000 2.117 222 M HA -0.209 4.269 4.480 -0.004 0.000 0.262 222 M C 1.363 177.443 176.300 -0.367 0.000 1.065 222 M CA 1.936 57.049 55.300 -0.311 0.000 1.114 222 M CB -0.322 31.983 32.600 -0.493 0.000 1.361 222 M HN 0.095 nan 8.290 nan 0.000 0.408 223 Y N 0.567 120.863 120.300 -0.008 0.000 2.571 223 Y HA 0.337 4.890 4.550 0.005 0.000 0.275 223 Y C 0.341 176.240 175.900 -0.002 0.000 1.179 223 Y CA -0.743 57.356 58.100 -0.000 0.000 1.242 223 Y CB -0.719 37.740 38.460 -0.001 0.000 1.126 223 Y HN 0.308 nan 8.280 nan 0.000 0.524 224 N N 1.442 120.196 118.700 0.090 0.000 2.725 224 N HA -0.248 4.490 4.740 -0.004 0.000 0.251 224 N C -0.584 174.962 175.510 0.060 0.000 1.031 224 N CA 1.421 54.506 53.050 0.058 0.000 0.720 224 N CB -1.056 37.462 38.487 0.051 0.000 0.930 224 N HN 0.486 nan 8.380 nan 0.000 0.543 225 D N -2.555 117.883 120.400 0.063 0.000 3.070 225 D HA -0.165 4.473 4.640 -0.004 0.000 0.220 225 D C -0.679 175.647 176.300 0.044 0.000 1.176 225 D CA 1.696 55.723 54.000 0.044 0.000 0.924 225 D CB -1.411 39.403 40.800 0.024 0.000 1.124 225 D HN 0.537 nan 8.370 nan 0.000 0.411 226 S N -0.378 115.359 115.700 0.061 0.000 2.438 226 S HA 0.455 4.923 4.470 -0.004 0.000 0.316 226 S C 0.456 175.063 174.600 0.012 0.000 1.084 226 S CA -0.442 57.782 58.200 0.039 0.000 1.107 226 S CB 1.936 65.164 63.200 0.047 0.000 0.981 226 S HN 0.167 nan 8.310 nan 0.000 0.466 227 S N 1.210 116.906 115.700 -0.008 0.000 3.491 227 S HA -0.154 4.314 4.470 -0.004 0.000 0.371 227 S C 1.427 175.954 174.600 -0.122 0.000 0.980 227 S CA 0.495 58.668 58.200 -0.046 0.000 1.204 227 S CB -1.959 61.212 63.200 -0.048 0.000 0.915 227 S HN 0.655 nan 8.310 nan 0.000 0.482 228 V N 0.614 120.486 119.914 -0.070 0.000 2.231 228 V HA -0.304 3.814 4.120 -0.004 0.000 0.250 228 V C 2.318 178.294 176.094 -0.197 0.000 1.058 228 V CA 2.588 64.851 62.300 -0.063 0.000 1.022 228 V CB -0.653 31.179 31.823 0.014 0.000 0.640 228 V HN 0.683 nan 8.190 nan 0.000 0.445 229 L N -0.518 120.574 121.223 -0.219 0.000 2.017 229 L HA -0.206 4.132 4.340 -0.004 0.000 0.208 229 L C 2.726 179.223 176.870 -0.620 0.000 1.073 229 L CA 1.697 56.276 54.840 -0.436 0.000 0.745 229 L CB -0.682 41.148 42.059 -0.382 0.000 0.894 229 L HN 0.337 nan 8.230 nan 0.000 0.432 230 E N 0.091 120.136 120.200 -0.258 0.000 2.085 230 E HA -0.191 4.157 4.350 -0.004 0.000 0.194 230 E C 1.977 178.470 176.600 -0.179 0.000 0.994 230 E CA 1.025 57.378 56.400 -0.078 0.000 0.801 230 E CB -0.319 29.388 29.700 0.010 0.000 0.743 230 E HN 0.371 nan 8.360 nan 0.000 0.453 231 N N -0.144 118.340 118.700 -0.360 0.000 2.142 231 N HA -0.170 4.568 4.740 -0.004 0.000 0.186 231 N C 1.820 177.078 175.510 -0.420 0.000 1.023 231 N CA 1.267 53.990 53.050 -0.545 0.000 0.852 231 N CB -0.338 37.373 38.487 -1.293 0.000 0.998 231 N HN 0.279 nan 8.380 nan 0.000 0.424 232 H N 0.789 119.562 119.070 -0.495 0.000 2.389 232 H HA -0.044 4.509 4.556 -0.005 0.000 0.299 232 H C 1.799 177.050 175.328 -0.128 0.000 1.081 232 H CA 1.688 57.628 56.048 -0.181 0.000 1.345 232 H CB -0.079 29.581 29.762 -0.170 0.000 1.393 232 H HN 0.284 nan 8.280 nan 0.000 0.520 233 H N 0.028 118.982 119.070 -0.192 0.000 2.321 233 H HA -0.102 4.452 4.556 -0.002 0.000 0.300 233 H C 2.630 177.805 175.328 -0.254 0.000 1.087 233 H CA 1.497 57.389 56.048 -0.259 0.000 1.319 233 H CB -0.576 29.085 29.762 -0.168 0.000 1.379 233 H HN 0.345 nan 8.280 nan 0.000 0.501 234 L N 0.169 121.356 121.223 -0.060 0.000 2.012 234 L HA -0.183 4.155 4.340 -0.004 0.000 0.210 234 L C 2.913 179.748 176.870 -0.059 0.000 1.073 234 L CA 1.106 55.862 54.840 -0.139 0.000 0.748 234 L CB -0.617 41.458 42.059 0.027 0.000 0.891 234 L HN 0.228 nan 8.230 nan 0.000 0.431 235 A N -0.283 122.570 122.820 0.054 0.000 1.892 235 A HA -0.191 4.127 4.320 -0.004 0.000 0.218 235 A C 2.296 179.924 177.584 0.075 0.000 1.188 235 A CA 2.248 54.379 52.037 0.157 0.000 0.631 235 A CB -0.962 18.162 19.000 0.207 0.000 0.822 235 A HN 0.224 nan 8.150 nan 0.000 0.447 236 V N -0.173 119.673 119.914 -0.113 0.000 2.453 236 V HA -0.117 4.001 4.120 -0.004 0.000 0.247 236 V C 2.802 178.856 176.094 -0.068 0.000 1.048 236 V CA 1.689 63.920 62.300 -0.115 0.000 1.049 236 V CB -1.509 30.165 31.823 -0.249 0.000 0.672 236 V HN 0.629 nan 8.190 nan 0.000 0.457 237 G N -0.191 108.532 108.800 -0.129 0.000 2.446 237 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.217 237 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.217 237 G C 1.417 176.394 174.900 0.128 0.000 1.168 237 G CA 1.067 46.092 45.100 -0.124 0.000 0.771 237 G HN 0.435 nan 8.290 nan 0.000 0.551 238 F N 1.016 121.101 119.950 0.226 0.000 2.098 238 F HA 0.123 4.648 4.527 -0.004 0.000 0.294 238 F C 2.518 178.429 175.800 0.185 0.000 1.107 238 F CA 1.288 59.443 58.000 0.258 0.000 1.234 238 F CB -0.659 38.454 39.000 0.188 0.000 1.002 238 F HN 0.028 nan 8.300 nan 0.000 0.472 239 K N 0.974 121.569 120.400 0.326 0.000 2.173 239 K HA -0.166 4.151 4.320 -0.004 0.000 0.207 239 K C 1.822 178.510 176.600 0.148 0.000 1.046 239 K CA 1.344 57.747 56.287 0.193 0.000 0.929 239 K CB -0.718 31.863 32.500 0.135 0.000 0.720 239 K HN 0.291 nan 8.250 nan 0.000 0.453 240 L N 0.137 121.444 121.223 0.139 0.000 2.362 240 L HA -0.112 4.226 4.340 -0.004 0.000 0.219 240 L C 2.008 179.038 176.870 0.267 0.000 1.134 240 L CA 0.538 55.430 54.840 0.087 0.000 0.807 240 L CB -0.342 41.668 42.059 -0.083 0.000 0.927 240 L HN 0.187 nan 8.230 nan 0.000 0.447 241 L N -0.638 120.788 121.223 0.337 0.000 2.083 241 L HA -0.218 4.120 4.340 -0.004 0.000 0.209 241 L C 2.232 179.175 176.870 0.121 0.000 1.083 241 L CA 1.193 56.154 54.840 0.202 0.000 0.752 241 L CB -0.398 41.741 42.059 0.134 0.000 0.899 241 L HN 0.330 nan 8.230 nan 0.000 0.433 242 Q N -0.056 119.815 119.800 0.118 0.000 2.515 242 Q HA -0.021 4.317 4.340 -0.004 0.000 0.214 242 Q C 0.071 176.108 176.000 0.062 0.000 0.971 242 Q CA 0.261 56.110 55.803 0.077 0.000 0.952 242 Q CB 0.010 28.793 28.738 0.075 0.000 0.999 242 Q HN 0.512 nan 8.270 nan 0.000 0.524 243 E N 1.080 121.321 120.200 0.068 0.000 2.318 243 E HA 0.050 4.398 4.350 -0.004 0.000 0.265 243 E C -0.362 176.263 176.600 0.041 0.000 1.069 243 E CA -0.564 55.864 56.400 0.047 0.000 0.893 243 E CB 0.715 30.433 29.700 0.031 0.000 1.076 243 E HN -0.039 nan 8.360 nan 0.000 0.414 244 E N 2.226 122.444 120.200 0.030 0.000 2.868 244 E HA -0.249 4.099 4.350 -0.004 0.000 0.246 244 E C -0.158 176.456 176.600 0.023 0.000 0.962 244 E CA 0.875 57.289 56.400 0.024 0.000 0.955 244 E CB -0.676 29.036 29.700 0.019 0.000 0.903 244 E HN 0.656 nan 8.360 nan 0.000 0.524 245 N N 2.938 121.649 118.700 0.019 0.000 2.727 245 N HA -0.285 4.453 4.740 -0.004 0.000 0.249 245 N C -0.377 175.145 175.510 0.021 0.000 1.048 245 N CA 0.483 53.541 53.050 0.013 0.000 0.714 245 N CB -1.122 37.370 38.487 0.009 0.000 0.959 245 N HN 0.524 nan 8.380 nan 0.000 0.544 246 C N -0.803 118.517 119.300 0.034 0.000 3.364 246 C HA 0.135 4.593 4.460 -0.004 0.000 0.340 246 C C 0.692 175.666 174.990 -0.027 0.000 1.336 246 C CA -0.283 58.783 59.018 0.081 0.000 1.778 246 C CB -0.325 27.521 27.740 0.177 0.000 2.398 246 C HN 0.505 nan 8.230 nan 0.000 0.667 247 D N 2.401 122.762 120.400 -0.066 0.000 2.357 247 D HA 0.053 4.691 4.640 -0.004 0.000 0.265 247 D C 1.223 177.359 176.300 -0.274 0.000 1.334 247 D CA 0.054 53.955 54.000 -0.166 0.000 0.984 247 D CB 0.088 40.852 40.800 -0.060 0.000 1.077 247 D HN 0.607 nan 8.370 nan 0.000 0.514 248 I N -0.283 119.924 120.570 -0.604 0.000 3.564 248 I HA 0.068 4.236 4.170 -0.004 0.000 0.294 248 I C 0.055 175.846 176.117 -0.544 0.000 1.289 248 I CA 0.187 61.121 61.300 -0.610 0.000 1.325 248 I CB -0.228 37.276 38.000 -0.827 0.000 1.039 248 I HN 0.030 nan 8.210 nan 0.000 0.474 249 F N 1.765 121.612 119.950 -0.172 0.000 2.698 249 F HA 0.223 4.747 4.527 -0.005 0.000 0.304 249 F C 2.165 177.914 175.800 -0.086 0.000 1.108 249 F CA -0.932 56.971 58.000 -0.161 0.000 1.263 249 F CB -0.508 38.347 39.000 -0.241 0.000 1.013 249 F HN 0.162 nan 8.300 nan 0.000 0.532 250 Q N -0.056 119.775 119.800 0.052 0.000 2.181 250 Q HA -0.186 4.152 4.340 -0.004 0.000 0.205 250 Q C 0.716 176.752 176.000 0.060 0.000 0.980 250 Q CA 1.812 57.640 55.803 0.042 0.000 0.862 250 Q CB -0.348 28.398 28.738 0.014 0.000 0.905 250 Q HN 0.213 nan 8.270 nan 0.000 0.429 251 N N 0.230 118.979 118.700 0.082 0.000 2.270 251 N HA 0.230 4.968 4.740 -0.004 0.000 0.198 251 N C 0.167 175.744 175.510 0.111 0.000 1.117 251 N CA 0.086 53.189 53.050 0.089 0.000 0.845 251 N CB 0.383 38.927 38.487 0.094 0.000 0.980 251 N HN 0.237 nan 8.380 nan 0.000 0.486 252 L N 0.362 121.654 121.223 0.115 0.000 2.482 252 L HA 0.199 4.537 4.340 -0.004 0.000 0.242 252 L C 1.119 178.023 176.870 0.058 0.000 1.210 252 L CA -0.163 54.738 54.840 0.100 0.000 0.819 252 L CB 0.220 42.289 42.059 0.016 0.000 1.203 252 L HN 0.070 nan 8.230 nan 0.000 0.495 253 T N -3.339 111.239 114.554 0.040 0.000 2.952 253 T HA 0.255 4.603 4.350 -0.004 0.000 0.286 253 T C 0.568 175.264 174.700 -0.006 0.000 1.024 253 T CA -0.869 61.243 62.100 0.021 0.000 1.029 253 T CB 2.121 71.005 68.868 0.027 0.000 1.094 253 T HN 0.425 nan 8.240 nan 0.000 0.515 254 K N 0.950 121.344 120.400 -0.009 0.000 2.044 254 K HA -0.154 4.163 4.320 -0.004 0.000 0.210 254 K C 2.092 178.671 176.600 -0.034 0.000 1.049 254 K CA 1.873 58.146 56.287 -0.024 0.000 0.927 254 K CB -0.568 31.921 32.500 -0.019 0.000 0.713 254 K HN 0.610 nan 8.250 nan 0.000 0.443 255 K N 0.707 121.095 120.400 -0.021 0.000 2.152 255 K HA -0.129 4.189 4.320 -0.004 0.000 0.206 255 K C 1.946 178.528 176.600 -0.030 0.000 1.048 255 K CA 1.700 57.974 56.287 -0.022 0.000 0.933 255 K CB -0.107 32.389 32.500 -0.007 0.000 0.721 255 K HN 0.428 nan 8.250 nan 0.000 0.447 256 Q N -0.488 119.294 119.800 -0.030 0.000 2.008 256 Q HA 0.024 4.362 4.340 -0.004 0.000 0.196 256 Q C 2.247 178.167 176.000 -0.133 0.000 0.973 256 Q CA 1.023 56.794 55.803 -0.053 0.000 0.826 256 Q CB -0.128 28.600 28.738 -0.017 0.000 0.894 256 Q HN 0.217 nan 8.270 nan 0.000 0.439 257 R N 0.823 121.236 120.500 -0.146 0.000 2.113 257 R HA -0.255 4.083 4.340 -0.004 0.000 0.244 257 R C 2.350 178.542 176.300 -0.180 0.000 1.142 257 R CA 1.916 57.893 56.100 -0.206 0.000 0.953 257 R CB -0.317 29.905 30.300 -0.130 0.000 0.860 257 R HN 0.355 nan 8.270 nan 0.000 0.438 258 Q N 0.020 119.747 119.800 -0.121 0.000 2.084 258 Q HA -0.162 4.176 4.340 -0.004 0.000 0.202 258 Q C 2.150 178.095 176.000 -0.092 0.000 0.978 258 Q CA 1.912 57.652 55.803 -0.105 0.000 0.844 258 Q CB -0.051 28.640 28.738 -0.078 0.000 0.898 258 Q HN 0.192 nan 8.270 nan 0.000 0.426 259 S N -0.261 115.392 115.700 -0.078 0.000 2.368 259 S HA -0.124 4.344 4.470 -0.004 0.000 0.224 259 S C 1.817 176.397 174.600 -0.034 0.000 1.029 259 S CA 0.970 59.145 58.200 -0.041 0.000 0.988 259 S CB -0.308 62.884 63.200 -0.013 0.000 0.838 259 S HN 0.450 nan 8.310 nan 0.000 0.462 260 L N 2.451 123.603 121.223 -0.119 0.000 1.989 260 L HA -0.021 4.317 4.340 -0.004 0.000 0.211 260 L C 2.446 179.282 176.870 -0.056 0.000 1.071 260 L CA 2.223 56.962 54.840 -0.168 0.000 0.749 260 L CB -0.899 40.894 42.059 -0.442 0.000 0.890 260 L HN 0.309 nan 8.230 nan 0.000 0.431 261 R N -0.074 120.373 120.500 -0.087 0.000 2.097 261 R HA -0.300 4.038 4.340 -0.004 0.000 0.236 261 R C 2.478 178.831 176.300 0.087 0.000 1.135 261 R CA 2.406 58.493 56.100 -0.021 0.000 0.934 261 R CB -0.437 29.726 30.300 -0.229 0.000 0.846 261 R HN 0.444 nan 8.270 nan 0.000 0.431 262 K N 0.074 120.494 120.400 0.033 0.000 2.103 262 K HA -0.160 4.158 4.320 -0.004 0.000 0.207 262 K C 2.147 178.840 176.600 0.156 0.000 1.048 262 K CA 2.107 58.441 56.287 0.077 0.000 0.930 262 K CB -0.078 32.439 32.500 0.027 0.000 0.716 262 K HN 0.266 nan 8.250 nan 0.000 0.444 263 M N -0.111 119.589 119.600 0.166 0.000 2.156 263 M HA -0.131 4.347 4.480 -0.004 0.000 0.264 263 M C 2.093 178.475 176.300 0.138 0.000 1.067 263 M CA 1.120 56.519 55.300 0.166 0.000 1.131 263 M CB -0.028 32.644 32.600 0.120 0.000 1.368 263 M HN -0.004 nan 8.290 nan 0.000 0.416 264 V N 0.926 120.950 119.914 0.184 0.000 2.295 264 V HA -0.272 3.846 4.120 -0.004 0.000 0.246 264 V C 2.248 178.456 176.094 0.188 0.000 1.049 264 V CA 1.743 64.167 62.300 0.207 0.000 1.024 264 V CB -0.568 31.461 31.823 0.343 0.000 0.648 264 V HN 0.426 nan 8.190 nan 0.000 0.447 265 I N 0.151 120.880 120.570 0.264 0.000 2.163 265 I HA -0.280 3.888 4.170 -0.004 0.000 0.243 265 I C 2.330 178.526 176.117 0.131 0.000 1.085 265 I CA 1.833 63.262 61.300 0.216 0.000 1.347 265 I CB -0.539 37.590 38.000 0.215 0.000 1.044 265 I HN 0.343 nan 8.210 nan 0.000 0.408 266 D N 0.847 121.322 120.400 0.125 0.000 2.117 266 D HA -0.133 4.505 4.640 -0.004 0.000 0.197 266 D C 2.222 178.555 176.300 0.055 0.000 0.987 266 D CA 1.319 55.374 54.000 0.092 0.000 0.829 266 D CB -0.162 40.709 40.800 0.117 0.000 0.961 266 D HN 0.338 nan 8.370 nan 0.000 0.460 267 I N 0.286 120.885 120.570 0.048 0.000 2.133 267 I HA -0.225 3.943 4.170 -0.004 0.000 0.238 267 I C 2.437 178.571 176.117 0.028 0.000 1.074 267 I CA 0.623 61.932 61.300 0.016 0.000 1.342 267 I CB -0.225 37.775 38.000 -0.000 0.000 1.053 267 I HN -0.121 nan 8.210 nan 0.000 0.404 268 V N 1.133 121.077 119.914 0.050 0.000 2.287 268 V HA -0.300 3.818 4.120 -0.004 0.000 0.248 268 V C 2.386 178.527 176.094 0.078 0.000 1.053 268 V CA 1.765 64.108 62.300 0.073 0.000 1.027 268 V CB -0.622 31.238 31.823 0.061 0.000 0.646 268 V HN 0.387 nan 8.190 nan 0.000 0.447 269 L N 0.055 121.313 121.223 0.058 0.000 2.261 269 L HA -0.155 4.183 4.340 -0.004 0.000 0.216 269 L C 2.531 179.419 176.870 0.030 0.000 1.114 269 L CA 1.249 56.114 54.840 0.042 0.000 0.777 269 L CB -0.613 41.467 42.059 0.035 0.000 0.910 269 L HN 0.393 nan 8.230 nan 0.000 0.440 270 A N -0.366 122.464 122.820 0.016 0.000 2.119 270 A HA -0.130 4.188 4.320 -0.004 0.000 0.217 270 A C 2.275 179.828 177.584 -0.052 0.000 1.153 270 A CA 1.482 53.499 52.037 -0.034 0.000 0.692 270 A CB -0.664 18.305 19.000 -0.052 0.000 0.799 270 A HN 0.498 nan 8.150 nan 0.000 0.458 271 T N -2.158 112.427 114.554 0.051 0.000 3.113 271 T HA -0.046 4.302 4.350 -0.004 0.000 0.263 271 T C 0.523 175.325 174.700 0.170 0.000 1.143 271 T CA 0.540 62.731 62.100 0.152 0.000 1.090 271 T CB -0.450 68.561 68.868 0.238 0.000 0.922 271 T HN 0.313 nan 8.240 nan 0.000 0.521 272 D N 1.271 121.732 120.400 0.102 0.000 2.358 272 D HA 0.072 4.710 4.640 -0.004 0.000 0.258 272 D C 1.229 177.587 176.300 0.097 0.000 1.223 272 D CA -0.387 53.676 54.000 0.104 0.000 0.886 272 D CB 0.737 41.574 40.800 0.061 0.000 1.120 272 D HN -0.027 nan 8.370 nan 0.000 0.482 273 M N 2.556 122.244 119.600 0.147 0.000 2.337 273 M HA -0.178 4.300 4.480 -0.004 0.000 0.261 273 M C 1.939 178.327 176.300 0.147 0.000 1.067 273 M CA 0.898 56.300 55.300 0.170 0.000 1.074 273 M CB -1.257 31.444 32.600 0.168 0.000 1.395 273 M HN 0.495 nan 8.290 nan 0.000 0.431 274 S N -0.748 115.011 115.700 0.099 0.000 2.555 274 S HA -0.039 4.429 4.470 -0.004 0.000 0.230 274 S C 1.537 176.176 174.600 0.065 0.000 0.978 274 S CA 0.542 58.789 58.200 0.079 0.000 0.934 274 S CB -0.075 63.157 63.200 0.054 0.000 0.766 274 S HN 0.357 nan 8.310 nan 0.000 0.533 275 K N 0.278 120.709 120.400 0.052 0.000 2.354 275 K HA 0.160 4.478 4.320 -0.004 0.000 0.194 275 K C 1.458 178.048 176.600 -0.017 0.000 1.038 275 K CA 0.475 56.764 56.287 0.004 0.000 1.052 275 K CB -0.428 32.054 32.500 -0.031 0.000 0.861 275 K HN 0.598 nan 8.250 nan 0.000 0.535 276 H N 2.303 121.337 119.070 -0.059 0.000 2.252 276 H HA -0.123 4.430 4.556 -0.004 0.000 0.292 276 H C 1.913 177.251 175.328 0.017 0.000 1.082 276 H CA 2.274 58.302 56.048 -0.032 0.000 1.229 276 H CB 0.049 29.884 29.762 0.122 0.000 1.353 276 H HN -0.125 nan 8.280 nan 0.000 0.488 277 M N 0.546 120.071 119.600 -0.124 0.000 2.108 277 M HA -0.222 4.256 4.480 -0.004 0.000 0.257 277 M C 1.943 178.161 176.300 -0.137 0.000 1.071 277 M CA 1.483 56.689 55.300 -0.158 0.000 1.093 277 M CB -1.101 31.503 32.600 0.007 0.000 1.345 277 M HN 0.458 nan 8.290 nan 0.000 0.403 278 N N 0.228 118.879 118.700 -0.083 0.000 2.171 278 N HA -0.017 4.721 4.740 -0.004 0.000 0.184 278 N C 1.970 177.433 175.510 -0.079 0.000 1.021 278 N CA 0.971 53.985 53.050 -0.060 0.000 0.854 278 N CB -0.304 38.164 38.487 -0.031 0.000 0.994 278 N HN 0.376 nan 8.380 nan 0.000 0.426 279 L N 0.494 121.648 121.223 -0.114 0.000 2.042 279 L HA -0.163 4.175 4.340 -0.004 0.000 0.210 279 L C 2.287 179.106 176.870 -0.086 0.000 1.076 279 L CA 0.718 55.496 54.840 -0.103 0.000 0.749 279 L CB -0.327 41.638 42.059 -0.157 0.000 0.893 279 L HN 0.143 nan 8.230 nan 0.000 0.432 280 L N 0.001 121.129 121.223 -0.158 0.000 2.027 280 L HA -0.130 4.207 4.340 -0.004 0.000 0.206 280 L C 2.646 179.480 176.870 -0.061 0.000 1.074 280 L CA 2.010 56.777 54.840 -0.121 0.000 0.745 280 L CB -0.749 41.170 42.059 -0.234 0.000 0.898 280 L HN 0.140 nan 8.230 nan 0.000 0.433 281 A N -0.804 121.976 122.820 -0.065 0.000 1.883 281 A HA -0.257 4.061 4.320 -0.004 0.000 0.217 281 A C 2.096 179.670 177.584 -0.017 0.000 1.186 281 A CA 2.069 54.087 52.037 -0.031 0.000 0.624 281 A CB -0.936 18.048 19.000 -0.027 0.000 0.822 281 A HN 0.565 nan 8.150 nan 0.000 0.444 282 D N -0.594 119.794 120.400 -0.019 0.000 2.117 282 D HA -0.135 4.503 4.640 -0.004 0.000 0.197 282 D C 1.892 178.194 176.300 0.003 0.000 0.987 282 D CA 1.438 55.434 54.000 -0.006 0.000 0.829 282 D CB -0.295 40.502 40.800 -0.005 0.000 0.961 282 D HN 0.318 nan 8.370 nan 0.000 0.460 283 L N 1.663 122.891 121.223 0.007 0.000 2.042 283 L HA -0.194 4.144 4.340 -0.004 0.000 0.210 283 L C 2.107 178.985 176.870 0.014 0.000 1.076 283 L CA 1.786 56.642 54.840 0.027 0.000 0.749 283 L CB -0.289 41.801 42.059 0.050 0.000 0.893 283 L HN -0.118 nan 8.230 nan 0.000 0.432 284 K N -1.465 118.940 120.400 0.007 0.000 2.026 284 K HA -0.138 4.180 4.320 -0.004 0.000 0.208 284 K C 1.865 178.465 176.600 -0.000 0.000 1.048 284 K CA 1.920 58.210 56.287 0.005 0.000 0.929 284 K CB -0.523 31.981 32.500 0.007 0.000 0.713 284 K HN 0.369 nan 8.250 nan 0.000 0.439 285 T N 1.660 116.214 114.554 -0.000 0.000 2.803 285 T HA -0.154 4.194 4.350 -0.004 0.000 0.269 285 T C 1.654 176.351 174.700 -0.005 0.000 1.052 285 T CA 1.217 63.316 62.100 -0.002 0.000 1.136 285 T CB -0.066 68.802 68.868 0.000 0.000 0.864 285 T HN 0.255 nan 8.240 nan 0.000 0.467 286 M N 0.679 120.276 119.600 -0.004 0.000 2.419 286 M HA 0.033 4.511 4.480 -0.004 0.000 0.264 286 M C 1.464 177.750 176.300 -0.024 0.000 1.082 286 M CA 0.951 56.245 55.300 -0.009 0.000 1.119 286 M CB 0.105 32.704 32.600 -0.001 0.000 1.398 286 M HN 0.054 nan 8.290 nan 0.000 0.453 287 V N 0.031 119.931 119.914 -0.024 0.000 3.406 287 V HA -0.035 4.083 4.120 -0.004 0.000 0.263 287 V C 1.087 177.163 176.094 -0.029 0.000 1.172 287 V CA 1.024 63.303 62.300 -0.036 0.000 1.140 287 V CB -0.397 31.407 31.823 -0.033 0.000 0.784 287 V HN 0.426 nan 8.190 nan 0.000 0.467 288 E N -0.060 120.128 120.200 -0.020 0.000 2.394 288 E HA 0.127 4.475 4.350 -0.004 0.000 0.191 288 E C 0.500 177.089 176.600 -0.019 0.000 1.044 288 E CA 0.153 56.542 56.400 -0.017 0.000 0.939 288 E CB 0.393 30.087 29.700 -0.010 0.000 1.089 288 E HN 0.476 nan 8.360 nan 0.000 0.456 289 T N -0.128 114.411 114.554 -0.024 0.000 3.594 289 T HA 0.028 4.376 4.350 -0.004 0.000 0.315 289 T C 0.066 174.748 174.700 -0.031 0.000 0.912 289 T CA -0.521 61.565 62.100 -0.023 0.000 0.985 289 T CB 0.476 69.334 68.868 -0.016 0.000 1.201 289 T HN -0.019 nan 8.240 nan 0.000 0.569 290 K N 2.710 123.086 120.400 -0.040 0.000 2.530 290 K HA 0.004 4.322 4.320 -0.004 0.000 0.280 290 K C -0.645 175.925 176.600 -0.051 0.000 1.004 290 K CA 0.708 56.964 56.287 -0.052 0.000 1.071 290 K CB 0.330 32.792 32.500 -0.063 0.000 0.876 290 K HN 0.176 nan 8.250 nan 0.000 0.487 291 K N 4.193 124.561 120.400 -0.055 0.000 2.535 291 K HA 0.210 4.528 4.320 -0.004 0.000 0.253 291 K C -0.537 176.026 176.600 -0.061 0.000 0.953 291 K CA -0.876 55.381 56.287 -0.051 0.000 0.863 291 K CB 1.757 34.231 32.500 -0.043 0.000 1.111 291 K HN 0.456 nan 8.250 nan 0.000 0.431 292 V N -0.591 119.288 119.914 -0.059 0.000 3.302 292 V HA 0.614 4.732 4.120 -0.004 0.000 0.316 292 V C -0.019 176.043 176.094 -0.055 0.000 1.111 292 V CA -0.314 61.948 62.300 -0.063 0.000 1.029 292 V CB 1.715 33.501 31.823 -0.062 0.000 1.170 292 V HN 0.650 nan 8.190 nan 0.000 0.452 293 T N -0.006 114.515 114.554 -0.055 0.000 2.883 293 T HA 0.352 4.700 4.350 -0.004 0.000 0.284 293 T C 1.065 175.741 174.700 -0.042 0.000 1.041 293 T CA 0.135 62.206 62.100 -0.047 0.000 1.007 293 T CB 1.522 70.360 68.868 -0.050 0.000 1.220 293 T HN 0.761 nan 8.240 nan 0.000 0.552 294 S N 0.882 116.560 115.700 -0.036 0.000 2.469 294 S HA -0.077 4.391 4.470 -0.004 0.000 0.238 294 S C 1.887 176.468 174.600 -0.032 0.000 0.998 294 S CA 0.943 59.124 58.200 -0.031 0.000 0.957 294 S CB -0.218 62.965 63.200 -0.027 0.000 0.764 294 S HN 0.656 nan 8.310 nan 0.000 0.514 295 S N -0.235 115.443 115.700 -0.036 0.000 2.605 295 S HA 0.318 4.786 4.470 -0.004 0.000 0.217 295 S C 1.578 176.154 174.600 -0.041 0.000 0.958 295 S CA 0.725 58.904 58.200 -0.036 0.000 0.919 295 S CB -0.565 62.612 63.200 -0.039 0.000 0.780 295 S HN 0.695 nan 8.310 nan 0.000 0.507 296 G N 0.456 109.230 108.800 -0.043 0.000 2.353 296 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.258 296 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.258 296 G C 0.310 175.176 174.900 -0.058 0.000 1.013 296 G CA 0.567 45.638 45.100 -0.048 0.000 0.622 296 G HN 0.620 nan 8.290 nan 0.000 0.535 297 V N 2.582 122.459 119.914 -0.062 0.000 2.843 297 V HA 0.354 4.472 4.120 -0.004 0.000 0.305 297 V C 1.669 177.708 176.094 -0.092 0.000 1.065 297 V CA -0.200 62.053 62.300 -0.079 0.000 1.116 297 V CB 1.178 32.952 31.823 -0.082 0.000 0.968 297 V HN 0.424 nan 8.190 nan 0.000 0.487 298 L N 3.433 124.588 121.223 -0.113 0.000 2.492 298 L HA 0.118 4.456 4.340 -0.004 0.000 0.280 298 L C -0.117 176.680 176.870 -0.122 0.000 1.240 298 L CA 0.028 54.797 54.840 -0.118 0.000 0.831 298 L CB 0.124 42.100 42.059 -0.139 0.000 1.100 298 L HN 0.468 nan 8.230 nan 0.000 0.505 299 L N 2.970 124.131 121.223 -0.103 0.000 2.349 299 L HA 0.460 4.798 4.340 -0.004 0.000 0.278 299 L C -0.934 175.884 176.870 -0.086 0.000 0.996 299 L CA 0.046 54.830 54.840 -0.092 0.000 0.825 299 L CB 1.212 43.232 42.059 -0.065 0.000 1.243 299 L HN 0.327 nan 8.230 nan 0.000 0.412 300 L N 5.309 126.472 121.223 -0.100 0.000 2.337 300 L HA 0.351 4.689 4.340 -0.004 0.000 0.269 300 L C 0.360 177.210 176.870 -0.034 0.000 1.018 300 L CA -0.500 54.298 54.840 -0.070 0.000 0.876 300 L CB 1.279 43.275 42.059 -0.104 0.000 1.236 300 L HN 0.667 nan 8.230 nan 0.000 0.436 301 D N 2.840 123.232 120.400 -0.013 0.000 2.087 301 D HA -0.125 4.513 4.640 -0.004 0.000 0.210 301 D C 0.778 177.100 176.300 0.036 0.000 0.973 301 D CA 1.203 55.207 54.000 0.007 0.000 0.882 301 D CB 0.258 41.062 40.800 0.006 0.000 1.019 301 D HN 0.629 nan 8.370 nan 0.000 0.450 302 N N -1.374 117.356 118.700 0.049 0.000 2.381 302 N HA 0.001 4.739 4.740 -0.004 0.000 0.254 302 N C 0.509 176.097 175.510 0.130 0.000 1.264 302 N CA -0.372 52.732 53.050 0.090 0.000 0.942 302 N CB -0.062 38.474 38.487 0.081 0.000 1.190 302 N HN 0.281 nan 8.380 nan 0.000 0.495 303 Y N 0.201 120.524 120.300 0.039 0.000 2.145 303 Y HA -0.207 4.340 4.550 -0.004 0.000 0.286 303 Y C 2.657 178.589 175.900 0.055 0.000 1.145 303 Y CA 2.132 60.263 58.100 0.052 0.000 1.148 303 Y CB -0.597 37.887 38.460 0.039 0.000 0.981 303 Y HN 0.696 nan 8.280 nan 0.000 0.507 304 S N -0.219 115.599 115.700 0.196 0.000 2.392 304 S HA -0.239 4.229 4.470 -0.004 0.000 0.232 304 S C 1.686 176.300 174.600 0.023 0.000 1.041 304 S CA 2.044 60.306 58.200 0.105 0.000 1.026 304 S CB -0.476 62.784 63.200 0.101 0.000 0.845 304 S HN 0.613 nan 8.310 nan 0.000 0.465 305 D N 0.305 120.719 120.400 0.023 0.000 2.162 305 D HA 0.035 4.672 4.640 -0.004 0.000 0.205 305 D C 2.280 178.593 176.300 0.021 0.000 0.964 305 D CA 0.694 54.704 54.000 0.018 0.000 0.847 305 D CB -0.228 40.583 40.800 0.018 0.000 0.988 305 D HN 0.458 nan 8.370 nan 0.000 0.480 306 R N 0.327 120.830 120.500 0.004 0.000 2.096 306 R HA -0.065 4.273 4.340 -0.004 0.000 0.235 306 R C 2.217 178.518 176.300 0.001 0.000 1.127 306 R CA 0.641 56.793 56.100 0.086 0.000 0.968 306 R CB -0.173 30.165 30.300 0.064 0.000 0.861 306 R HN 0.116 nan 8.270 nan 0.000 0.440 307 I N 1.009 121.434 120.570 -0.242 0.000 2.406 307 I HA -0.189 3.979 4.170 -0.004 0.000 0.249 307 I C 2.436 178.493 176.117 -0.100 0.000 1.122 307 I CA 1.295 62.428 61.300 -0.279 0.000 1.431 307 I CB -0.154 37.572 38.000 -0.457 0.000 1.087 307 I HN 0.114 nan 8.210 nan 0.000 0.424 308 Q N -0.320 119.453 119.800 -0.044 0.000 2.234 308 Q HA -0.174 4.164 4.340 -0.004 0.000 0.206 308 Q C 2.000 178.033 176.000 0.056 0.000 0.980 308 Q CA 1.855 57.662 55.803 0.006 0.000 0.869 308 Q CB 0.068 28.817 28.738 0.019 0.000 0.912 308 Q HN 0.434 nan 8.270 nan 0.000 0.436 309 V N 0.371 120.347 119.914 0.104 0.000 2.535 309 V HA -0.189 3.929 4.120 -0.004 0.000 0.246 309 V C 2.145 178.331 176.094 0.153 0.000 1.045 309 V CA 1.081 63.517 62.300 0.227 0.000 1.058 309 V CB -0.295 31.733 31.823 0.343 0.000 0.689 309 V HN 0.398 nan 8.190 nan 0.000 0.461 310 L N -0.420 120.800 121.223 -0.005 0.000 2.083 310 L HA -0.218 4.120 4.340 -0.004 0.000 0.209 310 L C 2.632 179.441 176.870 -0.102 0.000 1.083 310 L CA 1.562 56.312 54.840 -0.149 0.000 0.752 310 L CB -0.592 41.306 42.059 -0.269 0.000 0.899 310 L HN 0.404 nan 8.230 nan 0.000 0.433 311 Q N -0.252 119.513 119.800 -0.059 0.000 2.046 311 Q HA -0.142 4.195 4.340 -0.004 0.000 0.200 311 Q C 1.991 177.970 176.000 -0.035 0.000 0.975 311 Q CA 1.238 57.013 55.803 -0.047 0.000 0.836 311 Q CB -0.105 28.611 28.738 -0.036 0.000 0.896 311 Q HN 0.528 nan 8.270 nan 0.000 0.428 312 N N 0.497 119.187 118.700 -0.017 0.000 2.270 312 N HA -0.115 4.622 4.740 -0.004 0.000 0.181 312 N C 1.745 177.067 175.510 -0.313 0.000 1.016 312 N CA 0.842 53.871 53.050 -0.035 0.000 0.870 312 N CB -0.083 38.451 38.487 0.079 0.000 0.979 312 N HN 0.271 nan 8.380 nan 0.000 0.431 313 M N 0.920 120.306 119.600 -0.357 0.000 2.059 313 M HA -0.142 4.336 4.480 -0.004 0.000 0.259 313 M C 1.858 177.894 176.300 -0.440 0.000 1.072 313 M CA 1.542 56.455 55.300 -0.646 0.000 1.117 313 M CB -0.057 32.363 32.600 -0.301 0.000 1.320 313 M HN -0.155 nan 8.290 nan 0.000 0.408 314 V N -0.126 119.642 119.914 -0.243 0.000 2.594 314 V HA -0.269 3.849 4.120 -0.004 0.000 0.253 314 V C 2.343 178.336 176.094 -0.169 0.000 1.069 314 V CA 2.183 64.368 62.300 -0.192 0.000 1.082 314 V CB -1.358 30.381 31.823 -0.141 0.000 0.680 314 V HN 0.616 nan 8.190 nan 0.000 0.469 315 H N -0.583 118.345 119.070 -0.237 0.000 2.357 315 H HA -0.145 4.409 4.556 -0.003 0.000 0.301 315 H C 2.236 177.423 175.328 -0.235 0.000 1.082 315 H CA 2.047 57.990 56.048 -0.176 0.000 1.342 315 H CB -0.561 29.130 29.762 -0.118 0.000 1.389 315 H HN 0.386 nan 8.280 nan 0.000 0.511 316 C N 0.355 119.341 119.300 -0.524 0.000 2.429 316 C HA 0.013 4.471 4.460 -0.004 0.000 0.277 316 C C 3.104 177.940 174.990 -0.257 0.000 1.262 316 C CA 1.022 59.571 59.018 -0.783 0.000 1.733 316 C CB -1.321 25.517 27.740 -1.503 0.000 2.010 316 C HN 0.782 nan 8.230 nan 0.000 0.483 317 A N 0.351 123.059 122.820 -0.188 0.000 1.883 317 A HA -0.259 4.059 4.320 -0.004 0.000 0.217 317 A C 1.839 179.375 177.584 -0.081 0.000 1.186 317 A CA 2.406 54.431 52.037 -0.020 0.000 0.624 317 A CB -0.839 18.096 19.000 -0.107 0.000 0.822 317 A HN 0.588 nan 8.150 nan 0.000 0.444 318 D N -0.386 119.917 120.400 -0.161 0.000 2.149 318 D HA -0.082 4.556 4.640 -0.004 0.000 0.198 318 D C 1.008 177.334 176.300 0.043 0.000 0.990 318 D CA 0.906 54.854 54.000 -0.088 0.000 0.839 318 D CB -0.128 40.620 40.800 -0.086 0.000 0.948 318 D HN 0.396 nan 8.370 nan 0.000 0.460 319 L N 0.430 121.649 121.223 -0.006 0.000 3.073 319 L HA 0.256 4.594 4.340 -0.004 0.000 0.242 319 L C 1.173 178.192 176.870 0.248 0.000 1.317 319 L CA -0.088 54.810 54.840 0.097 0.000 1.081 319 L CB 0.270 42.297 42.059 -0.055 0.000 1.456 319 L HN 0.031 nan 8.230 nan 0.000 0.525 320 S N -2.038 113.792 115.700 0.216 0.000 2.511 320 S HA -0.067 4.401 4.470 -0.004 0.000 0.214 320 S C 1.476 176.117 174.600 0.067 0.000 0.997 320 S CA 0.295 58.676 58.200 0.302 0.000 0.908 320 S CB -0.225 63.215 63.200 0.399 0.000 0.803 320 S HN 0.635 nan 8.310 nan 0.000 0.504 321 N N 3.102 121.800 118.700 -0.003 0.000 2.205 321 N HA -0.044 4.694 4.740 -0.004 0.000 0.186 321 N C -1.277 174.185 175.510 -0.080 0.000 1.015 321 N CA 1.416 54.496 53.050 0.050 0.000 0.862 321 N CB -1.824 36.701 38.487 0.064 0.000 0.986 321 N HN 0.361 nan 8.380 nan 0.000 0.429 322 P HA -0.045 nan 4.420 nan 0.000 0.223 322 P C 0.861 177.792 177.300 -0.615 0.000 1.151 322 P CA 1.333 63.810 63.100 -1.037 0.000 0.787 322 P CB -0.079 31.330 31.700 -0.485 0.000 0.788 323 T N -5.038 109.321 114.554 -0.325 0.000 3.086 323 T HA 0.170 4.518 4.350 -0.004 0.000 0.250 323 T C 0.804 175.527 174.700 0.039 0.000 1.074 323 T CA -0.131 61.818 62.100 -0.251 0.000 0.988 323 T CB -0.281 68.238 68.868 -0.582 0.000 0.988 323 T HN -0.192 nan 8.240 nan 0.000 0.530 324 K N 2.104 122.535 120.400 0.051 0.000 2.109 324 K HA 0.462 4.780 4.320 -0.004 0.000 0.243 324 K C -2.848 173.820 176.600 0.113 0.000 1.006 324 K CA -2.847 53.510 56.287 0.116 0.000 0.917 324 K CB 0.314 32.856 32.500 0.070 0.000 1.081 324 K HN 0.010 nan 8.250 nan 0.000 0.468 325 P HA -0.072 nan 4.420 nan 0.000 0.261 325 P C 0.935 178.262 177.300 0.044 0.000 1.183 325 P CA -0.011 63.125 63.100 0.059 0.000 0.761 325 P CB 0.345 32.077 31.700 0.054 0.000 0.785 326 L N 4.598 125.807 121.223 -0.023 0.000 2.082 326 L HA -0.310 4.028 4.340 -0.004 0.000 0.223 326 L C 2.351 179.124 176.870 -0.161 0.000 1.086 326 L CA 2.115 56.878 54.840 -0.128 0.000 0.793 326 L CB -1.147 40.646 42.059 -0.442 0.000 0.896 326 L HN 0.510 nan 8.230 nan 0.000 0.441 327 Q N -1.054 118.646 119.800 -0.166 0.000 2.133 327 Q HA -0.252 4.085 4.340 -0.004 0.000 0.208 327 Q C 2.198 178.125 176.000 -0.121 0.000 0.991 327 Q CA 2.480 58.179 55.803 -0.173 0.000 0.867 327 Q CB -0.219 28.425 28.738 -0.157 0.000 0.911 327 Q HN 0.665 nan 8.270 nan 0.000 0.417 328 L N -0.686 120.537 121.223 -0.001 0.000 2.034 328 L HA -0.141 4.197 4.340 -0.004 0.000 0.203 328 L C 2.552 179.547 176.870 0.209 0.000 1.074 328 L CA 1.090 55.989 54.840 0.099 0.000 0.748 328 L CB -0.876 41.303 42.059 0.200 0.000 0.905 328 L HN 0.280 nan 8.230 nan 0.000 0.439 329 Y N 1.362 121.767 120.300 0.175 0.000 2.139 329 Y HA -0.298 4.250 4.550 -0.004 0.000 0.282 329 Y C 2.768 178.799 175.900 0.218 0.000 1.179 329 Y CA 1.485 59.757 58.100 0.287 0.000 1.161 329 Y CB -0.398 38.186 38.460 0.206 0.000 0.970 329 Y HN 0.032 nan 8.280 nan 0.000 0.511 330 R N 0.090 120.571 120.500 -0.032 0.000 2.096 330 R HA -0.180 4.158 4.340 -0.004 0.000 0.235 330 R C 2.230 178.444 176.300 -0.142 0.000 1.127 330 R CA 1.808 57.811 56.100 -0.162 0.000 0.968 330 R CB -0.384 29.766 30.300 -0.249 0.000 0.861 330 R HN 0.587 nan 8.270 nan 0.000 0.440 331 Q N -1.227 118.422 119.800 -0.251 0.000 2.119 331 Q HA -0.169 4.169 4.340 -0.004 0.000 0.201 331 Q C 1.975 177.830 176.000 -0.243 0.000 0.972 331 Q CA 1.446 56.960 55.803 -0.482 0.000 0.847 331 Q CB -0.133 27.909 28.738 -1.160 0.000 0.903 331 Q HN 0.438 nan 8.270 nan 0.000 0.433 332 W N 0.464 121.836 121.300 0.120 0.000 2.355 332 W HA -0.173 4.485 4.660 -0.003 0.000 0.309 332 W C 2.462 179.032 176.519 0.085 0.000 1.206 332 W CA 1.052 58.550 57.345 0.256 0.000 1.284 332 W CB -0.286 29.412 29.460 0.396 0.000 1.145 332 W HN 0.085 nan 8.180 nan 0.000 0.502 333 T N 0.067 114.751 114.554 0.217 0.000 2.684 333 T HA -0.214 4.134 4.350 -0.004 0.000 0.267 333 T C 1.095 175.738 174.700 -0.095 0.000 1.036 333 T CA 1.801 63.890 62.100 -0.018 0.000 1.148 333 T CB -0.576 68.213 68.868 -0.131 0.000 0.863 333 T HN 0.069 nan 8.240 nan 0.000 0.436 334 D N 0.726 121.086 120.400 -0.067 0.000 2.178 334 D HA -0.038 4.600 4.640 -0.004 0.000 0.201 334 D C 2.373 178.603 176.300 -0.116 0.000 0.980 334 D CA 0.890 54.833 54.000 -0.095 0.000 0.842 334 D CB -0.176 40.572 40.800 -0.087 0.000 0.948 334 D HN 0.342 nan 8.370 nan 0.000 0.472 335 R N -0.087 120.383 120.500 -0.051 0.000 2.062 335 R HA -0.027 4.311 4.340 -0.004 0.000 0.229 335 R C 2.361 178.602 176.300 -0.098 0.000 1.128 335 R CA 0.406 56.508 56.100 0.004 0.000 0.960 335 R CB -0.278 30.132 30.300 0.183 0.000 0.855 335 R HN 0.104 nan 8.270 nan 0.000 0.432 336 I N 0.626 121.060 120.570 -0.227 0.000 2.226 336 I HA -0.273 3.895 4.170 -0.004 0.000 0.245 336 I C 1.920 177.458 176.117 -0.965 0.000 1.100 336 I CA 1.521 62.350 61.300 -0.785 0.000 1.374 336 I CB 0.019 37.362 38.000 -1.095 0.000 1.057 336 I HN 0.123 nan 8.210 nan 0.000 0.413 337 M N -0.299 118.876 119.600 -0.709 0.000 2.159 337 M HA -0.224 4.254 4.480 -0.004 0.000 0.263 337 M C 2.248 178.062 176.300 -0.810 0.000 1.063 337 M CA 1.552 56.359 55.300 -0.821 0.000 1.110 337 M CB -1.515 30.673 32.600 -0.688 0.000 1.374 337 M HN 0.385 nan 8.290 nan 0.000 0.411 338 E N 0.237 120.183 120.200 -0.424 0.000 2.118 338 E HA -0.239 4.109 4.350 -0.004 0.000 0.195 338 E C 1.936 178.468 176.600 -0.114 0.000 0.992 338 E CA 1.386 57.684 56.400 -0.171 0.000 0.804 338 E CB 0.061 29.718 29.700 -0.071 0.000 0.741 338 E HN 0.570 nan 8.360 nan 0.000 0.458 339 E N -0.853 119.232 120.200 -0.191 0.000 2.107 339 E HA -0.148 4.200 4.350 -0.004 0.000 0.191 339 E C 1.746 178.373 176.600 0.046 0.000 0.982 339 E CA 0.744 57.099 56.400 -0.076 0.000 0.809 339 E CB -0.004 29.636 29.700 -0.099 0.000 0.756 339 E HN 0.237 nan 8.360 nan 0.000 0.459 340 F N -0.043 119.798 119.950 -0.182 0.000 2.146 340 F HA -0.139 4.386 4.527 -0.004 0.000 0.298 340 F C 2.010 177.822 175.800 0.020 0.000 1.096 340 F CA 0.729 58.645 58.000 -0.139 0.000 1.275 340 F CB -0.875 37.978 39.000 -0.245 0.000 1.008 340 F HN 0.099 nan 8.300 nan 0.000 0.480 341 F N 0.290 120.319 119.950 0.132 0.000 2.171 341 F HA -0.103 4.422 4.527 -0.004 0.000 0.300 341 F C 2.560 178.366 175.800 0.010 0.000 1.090 341 F CA 0.953 58.973 58.000 0.034 0.000 1.293 341 F CB -1.365 37.629 39.000 -0.010 0.000 1.013 341 F HN -0.057 nan 8.300 nan 0.000 0.486 342 R N 0.451 121.073 120.500 0.203 0.000 2.092 342 R HA -0.188 4.150 4.340 -0.004 0.000 0.231 342 R C 2.274 178.607 176.300 0.056 0.000 1.119 342 R CA 1.446 57.608 56.100 0.104 0.000 0.970 342 R CB -0.336 30.006 30.300 0.070 0.000 0.864 342 R HN 0.377 nan 8.270 nan 0.000 0.440 343 Q N -0.567 119.259 119.800 0.044 0.000 2.124 343 Q HA -0.115 4.222 4.340 -0.004 0.000 0.202 343 Q C 1.831 177.845 176.000 0.023 0.000 0.977 343 Q CA 1.866 57.631 55.803 -0.063 0.000 0.850 343 Q CB -0.294 28.401 28.738 -0.070 0.000 0.901 343 Q HN 0.480 nan 8.270 nan 0.000 0.429 344 G N 0.570 109.426 108.800 0.093 0.000 2.418 344 G HA2 -0.275 3.682 3.960 -0.004 0.000 0.217 344 G HA3 -0.275 3.682 3.960 -0.004 0.000 0.217 344 G C 0.950 175.897 174.900 0.078 0.000 1.158 344 G CA 1.027 46.184 45.100 0.096 0.000 0.771 344 G HN 0.384 nan 8.290 nan 0.000 0.545 345 D N 0.405 120.845 120.400 0.066 0.000 2.097 345 D HA -0.060 4.578 4.640 -0.004 0.000 0.195 345 D C 2.688 179.036 176.300 0.080 0.000 0.989 345 D CA 0.541 54.573 54.000 0.054 0.000 0.827 345 D CB -0.223 40.604 40.800 0.045 0.000 0.966 345 D HN 0.180 nan 8.370 nan 0.000 0.456 346 R N 0.732 121.285 120.500 0.087 0.000 2.091 346 R HA -0.128 4.210 4.340 -0.004 0.000 0.238 346 R C 2.152 178.585 176.300 0.223 0.000 1.136 346 R CA 1.043 57.228 56.100 0.141 0.000 0.959 346 R CB -0.374 29.980 30.300 0.090 0.000 0.856 346 R HN 0.437 nan 8.270 nan 0.000 0.437 347 E N 0.055 120.400 120.200 0.241 0.000 2.106 347 E HA -0.148 4.199 4.350 -0.004 0.000 0.192 347 E C 2.055 178.728 176.600 0.121 0.000 0.984 347 E CA 0.524 57.059 56.400 0.226 0.000 0.806 347 E CB -0.124 29.703 29.700 0.213 0.000 0.750 347 E HN 0.210 nan 8.360 nan 0.000 0.458 348 R N 1.190 121.749 120.500 0.099 0.000 2.280 348 R HA -0.098 4.240 4.340 -0.004 0.000 0.207 348 R C 1.522 177.861 176.300 0.065 0.000 1.043 348 R CA 0.740 56.883 56.100 0.072 0.000 1.006 348 R CB 0.185 30.525 30.300 0.066 0.000 0.885 348 R HN 0.209 nan 8.270 nan 0.000 0.467 349 E N -0.121 120.125 120.200 0.077 0.000 2.112 349 E HA -0.120 4.228 4.350 -0.004 0.000 0.190 349 E C 1.387 178.019 176.600 0.053 0.000 0.979 349 E CA 0.857 57.297 56.400 0.065 0.000 0.814 349 E CB 0.230 29.976 29.700 0.077 0.000 0.762 349 E HN 0.251 nan 8.360 nan 0.000 0.460 350 R N -0.514 120.021 120.500 0.057 0.000 2.334 350 R HA 0.160 4.498 4.340 -0.004 0.000 0.216 350 R C 0.848 177.158 176.300 0.018 0.000 0.905 350 R CA 0.516 56.633 56.100 0.029 0.000 1.064 350 R CB 0.782 31.091 30.300 0.014 0.000 1.046 350 R HN 0.166 nan 8.270 nan 0.000 0.508 351 G N 1.281 110.099 108.800 0.029 0.000 2.198 351 G HA2 -0.315 3.642 3.960 -0.004 0.000 0.257 351 G HA3 -0.315 3.642 3.960 -0.004 0.000 0.257 351 G C 0.064 174.973 174.900 0.015 0.000 1.042 351 G CA 0.180 45.292 45.100 0.021 0.000 0.791 351 G HN 0.184 nan 8.290 nan 0.000 0.502 352 M N -0.167 119.447 119.600 0.023 0.000 2.267 352 M HA 0.393 4.871 4.480 -0.004 0.000 0.303 352 M C 0.753 177.070 176.300 0.028 0.000 1.164 352 M CA -0.441 54.867 55.300 0.014 0.000 1.060 352 M CB 0.634 33.241 32.600 0.011 0.000 1.455 352 M HN 0.202 nan 8.290 nan 0.000 0.483 353 E N 1.424 121.636 120.200 0.020 0.000 2.376 353 E HA 0.162 4.510 4.350 -0.004 0.000 0.266 353 E C -0.862 175.760 176.600 0.036 0.000 1.009 353 E CA -0.076 56.338 56.400 0.022 0.000 0.902 353 E CB 0.396 30.103 29.700 0.012 0.000 0.972 353 E HN 0.424 nan 8.360 nan 0.000 0.439 354 I N 3.092 123.684 120.570 0.037 0.000 2.587 354 I HA -0.065 4.102 4.170 -0.004 0.000 0.284 354 I C 0.736 176.868 176.117 0.025 0.000 1.134 354 I CA 0.144 61.471 61.300 0.044 0.000 1.410 354 I CB 0.370 38.394 38.000 0.041 0.000 1.392 354 I HN 0.461 nan 8.210 nan 0.000 0.545 355 S N 7.611 123.324 115.700 0.022 0.000 2.580 355 S HA 0.085 4.553 4.470 -0.004 0.000 0.261 355 S C -2.110 172.456 174.600 -0.056 0.000 1.366 355 S CA -0.669 57.517 58.200 -0.023 0.000 0.996 355 S CB -0.030 63.141 63.200 -0.048 0.000 0.902 355 S HN 0.443 nan 8.310 nan 0.000 0.566 356 P HA 0.211 nan 4.420 nan 0.000 0.271 356 P C 0.346 177.548 177.300 -0.163 0.000 1.220 356 P CA 0.322 63.362 63.100 -0.100 0.000 0.768 356 P CB 0.206 31.844 31.700 -0.104 0.000 0.848 357 M N -0.066 119.500 119.600 -0.058 0.000 2.931 357 M HA -0.258 4.220 4.480 -0.004 0.000 0.190 357 M C 0.284 176.653 176.300 0.115 0.000 0.626 357 M CA 0.796 56.099 55.300 0.005 0.000 0.722 357 M CB -2.460 30.079 32.600 -0.102 0.000 2.597 357 M HN 0.333 nan 8.290 nan 0.000 0.299 358 C N 0.612 119.948 119.300 0.061 0.000 2.697 358 C HA 0.180 4.637 4.460 -0.004 0.000 0.267 358 C C 0.837 175.986 174.990 0.265 0.000 1.278 358 C CA 0.137 59.273 59.018 0.197 0.000 1.708 358 C CB -1.018 26.752 27.740 0.049 0.000 1.860 358 C HN 0.422 nan 8.230 nan 0.000 0.589 359 D N 0.962 121.465 120.400 0.172 0.000 2.412 359 D HA 0.154 4.792 4.640 -0.004 0.000 0.224 359 D C 1.257 177.407 176.300 -0.249 0.000 1.093 359 D CA -0.177 53.818 54.000 -0.009 0.000 0.850 359 D CB 0.683 41.486 40.800 0.005 0.000 1.046 359 D HN 0.425 nan 8.370 nan 0.000 0.507 360 K N 2.634 122.618 120.400 -0.693 0.000 2.515 360 K HA -0.104 4.214 4.320 -0.004 0.000 0.196 360 K C 0.359 176.550 176.600 -0.682 0.000 1.038 360 K CA 0.919 56.462 56.287 -1.239 0.000 0.967 360 K CB 0.043 31.745 32.500 -1.329 0.000 0.780 360 K HN 0.433 nan 8.250 nan 0.000 0.483 361 H N 0.032 118.958 119.070 -0.241 0.000 2.622 361 H HA 0.153 4.707 4.556 -0.003 0.000 0.269 361 H C -0.012 175.265 175.328 -0.086 0.000 0.977 361 H CA 0.055 56.020 56.048 -0.139 0.000 1.179 361 H CB 0.615 30.321 29.762 -0.093 0.000 1.458 361 H HN 0.252 nan 8.280 nan 0.000 0.531 362 N N 1.069 119.774 118.700 0.009 0.000 2.687 362 N HA 0.272 5.010 4.740 -0.004 0.000 0.275 362 N C -1.266 174.261 175.510 0.028 0.000 1.789 362 N CA 0.070 53.135 53.050 0.025 0.000 0.806 362 N CB 0.594 39.102 38.487 0.035 0.000 1.256 362 N HN 0.093 nan 8.380 nan 0.000 0.500 363 A N -0.008 122.828 122.820 0.027 0.000 2.330 363 A HA 0.778 5.096 4.320 -0.004 0.000 0.329 363 A C -0.178 177.469 177.584 0.104 0.000 1.135 363 A CA -0.475 51.627 52.037 0.107 0.000 0.817 363 A CB 1.031 20.139 19.000 0.180 0.000 1.269 363 A HN 0.255 nan 8.150 nan 0.000 0.469 364 S N 0.970 116.743 115.700 0.122 0.000 2.407 364 S HA 0.192 4.659 4.470 -0.004 0.000 0.166 364 S C 0.961 175.613 174.600 0.086 0.000 1.445 364 S CA -0.333 57.921 58.200 0.090 0.000 1.260 364 S CB 0.429 63.671 63.200 0.070 0.000 1.401 364 S HN 0.541 nan 8.310 nan 0.000 0.379 365 V N 1.471 121.449 119.914 0.107 0.000 2.250 365 V HA -0.314 3.804 4.120 -0.004 0.000 0.253 365 V C 2.353 178.424 176.094 -0.038 0.000 1.065 365 V CA 2.224 64.553 62.300 0.049 0.000 1.039 365 V CB -0.610 31.264 31.823 0.085 0.000 0.647 365 V HN 0.499 nan 8.190 nan 0.000 0.446 366 E N 0.299 120.515 120.200 0.026 0.000 2.017 366 E HA -0.191 4.157 4.350 -0.004 0.000 0.193 366 E C 2.195 178.802 176.600 0.011 0.000 0.997 366 E CA 1.376 57.798 56.400 0.035 0.000 0.804 366 E CB -0.408 29.375 29.700 0.138 0.000 0.757 366 E HN 0.585 nan 8.360 nan 0.000 0.448 367 K N 0.453 120.883 120.400 0.050 0.000 2.044 367 K HA -0.114 4.204 4.320 -0.004 0.000 0.210 367 K C 2.412 179.059 176.600 0.078 0.000 1.049 367 K CA 1.529 57.858 56.287 0.070 0.000 0.927 367 K CB -0.290 32.253 32.500 0.070 0.000 0.713 367 K HN -0.029 nan 8.250 nan 0.000 0.443 368 S N 1.060 116.794 115.700 0.057 0.000 2.359 368 S HA -0.166 4.301 4.470 -0.004 0.000 0.224 368 S C 1.955 176.619 174.600 0.107 0.000 1.035 368 S CA 1.176 59.421 58.200 0.076 0.000 1.018 368 S CB -0.189 63.038 63.200 0.045 0.000 0.876 368 S HN 0.266 nan 8.310 nan 0.000 0.448 369 Q N 0.729 120.527 119.800 -0.003 0.000 2.061 369 Q HA -0.066 4.272 4.340 -0.004 0.000 0.204 369 Q C 2.480 178.583 176.000 0.172 0.000 0.984 369 Q CA 1.160 56.978 55.803 0.024 0.000 0.846 369 Q CB -1.078 27.382 28.738 -0.463 0.000 0.902 369 Q HN 0.443 nan 8.270 nan 0.000 0.421 370 V N 0.540 120.529 119.914 0.125 0.000 2.407 370 V HA -0.204 3.914 4.120 -0.004 0.000 0.248 370 V C 2.312 178.511 176.094 0.175 0.000 1.055 370 V CA 1.925 64.322 62.300 0.162 0.000 1.049 370 V CB -1.231 30.675 31.823 0.139 0.000 0.662 370 V HN 0.467 nan 8.190 nan 0.000 0.455 371 G N -0.837 108.098 108.800 0.225 0.000 2.421 371 G HA2 -0.304 3.653 3.960 -0.004 0.000 0.216 371 G HA3 -0.304 3.653 3.960 -0.004 0.000 0.216 371 G C 1.537 176.688 174.900 0.419 0.000 1.171 371 G CA 0.935 46.245 45.100 0.350 0.000 0.775 371 G HN 0.463 nan 8.290 nan 0.000 0.543 372 F N 1.550 121.609 119.950 0.182 0.000 2.161 372 F HA -0.000 4.525 4.527 -0.004 0.000 0.300 372 F C 2.405 178.299 175.800 0.158 0.000 1.089 372 F CA 0.885 58.980 58.000 0.158 0.000 1.282 372 F CB -0.230 38.839 39.000 0.114 0.000 1.010 372 F HN 0.117 nan 8.300 nan 0.000 0.485 373 I N -0.094 120.510 120.570 0.057 0.000 2.202 373 I HA -0.268 3.900 4.170 -0.004 0.000 0.242 373 I C 2.052 178.156 176.117 -0.022 0.000 1.091 373 I CA 1.472 62.745 61.300 -0.046 0.000 1.368 373 I CB -0.585 37.461 38.000 0.076 0.000 1.058 373 I HN 0.012 nan 8.210 nan 0.000 0.410 374 D N 0.177 120.548 120.400 -0.048 0.000 2.144 374 D HA -0.180 4.458 4.640 -0.004 0.000 0.199 374 D C 1.881 177.988 176.300 -0.322 0.000 0.984 374 D CA 1.723 55.576 54.000 -0.244 0.000 0.834 374 D CB -0.123 40.424 40.800 -0.423 0.000 0.955 374 D HN 0.432 nan 8.370 nan 0.000 0.465 375 Y N -0.667 119.665 120.300 0.053 0.000 2.497 375 Y HA 0.281 4.829 4.550 -0.004 0.000 0.265 375 Y C 2.090 178.040 175.900 0.084 0.000 1.111 375 Y CA 0.067 58.213 58.100 0.077 0.000 1.288 375 Y CB 0.666 39.181 38.460 0.091 0.000 1.082 375 Y HN -0.095 nan 8.280 nan 0.000 0.536 376 I N -2.652 117.974 120.570 0.094 0.000 3.669 376 I HA -0.063 4.105 4.170 -0.004 0.000 0.255 376 I C 1.735 177.779 176.117 -0.122 0.000 1.144 376 I CA 0.213 61.494 61.300 -0.032 0.000 1.447 376 I CB -0.201 37.661 38.000 -0.231 0.000 1.622 376 I HN -0.230 nan 8.210 nan 0.000 0.435 377 V N 1.540 121.238 119.914 -0.360 0.000 2.233 377 V HA -0.326 3.792 4.120 -0.004 0.000 0.247 377 V C 2.491 178.654 176.094 0.115 0.000 1.050 377 V CA 2.379 64.572 62.300 -0.178 0.000 1.010 377 V CB -1.015 30.618 31.823 -0.317 0.000 0.637 377 V HN 0.489 nan 8.190 nan 0.000 0.444 378 H N 1.091 120.165 119.070 0.007 0.000 2.321 378 H HA -0.093 4.461 4.556 -0.004 0.000 0.300 378 H C -0.016 175.371 175.328 0.098 0.000 1.087 378 H CA 2.249 58.337 56.048 0.065 0.000 1.319 378 H CB -1.146 28.618 29.762 0.003 0.000 1.379 378 H HN 0.316 nan 8.280 nan 0.000 0.501 379 P HA -0.136 nan 4.420 nan 0.000 0.219 379 P C 1.766 179.146 177.300 0.132 0.000 1.146 379 P CA 0.869 64.089 63.100 0.200 0.000 0.808 379 P CB -0.106 31.704 31.700 0.183 0.000 0.779 380 L N -2.099 119.203 121.223 0.131 0.000 2.071 380 L HA 0.098 4.436 4.340 -0.004 0.000 0.201 380 L C 1.994 178.867 176.870 0.005 0.000 1.076 380 L CA 1.545 56.425 54.840 0.066 0.000 0.755 380 L CB -1.420 40.666 42.059 0.045 0.000 0.915 380 L HN -0.101 nan 8.230 nan 0.000 0.445 381 W N 0.753 122.030 121.300 -0.038 0.000 2.392 381 W HA -0.140 4.518 4.660 -0.003 0.000 0.279 381 W C 2.591 179.071 176.519 -0.065 0.000 1.225 381 W CA 1.469 58.789 57.345 -0.041 0.000 1.233 381 W CB -0.050 29.331 29.460 -0.132 0.000 1.122 381 W HN 0.372 nan 8.180 nan 0.000 0.561 382 E N -0.361 119.860 120.200 0.037 0.000 2.110 382 E HA -0.192 4.156 4.350 -0.004 0.000 0.193 382 E C 1.718 178.344 176.600 0.045 0.000 0.988 382 E CA 1.875 58.252 56.400 -0.039 0.000 0.804 382 E CB -0.147 29.512 29.700 -0.068 0.000 0.745 382 E HN 0.102 nan 8.360 nan 0.000 0.458 383 T N 0.528 115.123 114.554 0.068 0.000 2.904 383 T HA -0.131 4.217 4.350 -0.004 0.000 0.267 383 T C 1.183 175.925 174.700 0.070 0.000 1.059 383 T CA 0.851 62.987 62.100 0.059 0.000 1.137 383 T CB -0.340 68.563 68.868 0.057 0.000 0.879 383 T HN 0.424 nan 8.240 nan 0.000 0.467 384 W N 1.952 123.205 121.300 -0.078 0.000 2.388 384 W HA -0.021 4.637 4.660 -0.003 0.000 0.294 384 W C 2.392 178.894 176.519 -0.028 0.000 1.212 384 W CA 0.975 58.259 57.345 -0.101 0.000 1.271 384 W CB -0.311 28.992 29.460 -0.263 0.000 1.126 384 W HN 0.285 nan 8.180 nan 0.000 0.535 385 A N 0.838 123.690 122.820 0.053 0.000 1.902 385 A HA -0.244 4.074 4.320 -0.004 0.000 0.217 385 A C 1.443 178.940 177.584 -0.146 0.000 1.181 385 A CA 2.170 54.161 52.037 -0.077 0.000 0.623 385 A CB -1.097 17.880 19.000 -0.038 0.000 0.818 385 A HN 0.253 nan 8.150 nan 0.000 0.443 386 D N -1.037 119.326 120.400 -0.063 0.000 2.350 386 D HA -0.030 4.608 4.640 -0.004 0.000 0.216 386 D C 1.556 177.816 176.300 -0.067 0.000 0.968 386 D CA 0.499 54.504 54.000 0.008 0.000 0.894 386 D CB 0.017 40.833 40.800 0.025 0.000 0.909 386 D HN 0.377 nan 8.370 nan 0.000 0.520 387 L N 0.038 121.130 121.223 -0.219 0.000 2.145 387 L HA 0.036 4.373 4.340 -0.004 0.000 0.201 387 L C 1.483 178.150 176.870 -0.338 0.000 1.075 387 L CA 0.816 55.472 54.840 -0.307 0.000 0.773 387 L CB 0.130 41.896 42.059 -0.488 0.000 0.936 387 L HN 0.053 nan 8.230 nan 0.000 0.451 388 V N -2.615 117.025 119.914 -0.456 0.000 3.099 388 V HA 0.234 4.352 4.120 -0.004 0.000 0.356 388 V C 0.714 176.713 176.094 -0.158 0.000 1.364 388 V CA -0.739 61.363 62.300 -0.330 0.000 1.229 388 V CB -1.491 30.076 31.823 -0.427 0.000 1.227 388 V HN 0.302 nan 8.190 nan 0.000 0.493 389 H N 4.579 123.535 119.070 -0.189 0.000 3.214 389 H HA 0.104 4.658 4.556 -0.004 0.000 0.291 389 H C -1.797 173.474 175.328 -0.096 0.000 0.926 389 H CA -0.077 55.899 56.048 -0.121 0.000 1.409 389 H CB 1.578 31.280 29.762 -0.099 0.000 1.406 389 H HN 0.424 nan 8.280 nan 0.000 0.561 390 P HA 0.128 nan 4.420 nan 0.000 0.288 390 P C 0.152 177.360 177.300 -0.153 0.000 1.682 390 P CA -0.304 62.658 63.100 -0.231 0.000 1.270 390 P CB 0.494 32.106 31.700 -0.147 0.000 1.596 391 D N 1.402 121.740 120.400 -0.103 0.000 2.322 391 D HA -0.129 4.509 4.640 -0.004 0.000 0.210 391 D C 1.262 177.512 176.300 -0.083 0.000 0.983 391 D CA 1.275 55.230 54.000 -0.075 0.000 0.902 391 D CB 0.075 40.843 40.800 -0.054 0.000 0.905 391 D HN 0.296 nan 8.370 nan 0.000 0.483 392 A N 0.106 122.862 122.820 -0.106 0.000 2.606 392 A HA 0.117 4.435 4.320 -0.004 0.000 0.290 392 A C 1.621 179.114 177.584 -0.151 0.000 1.174 392 A CA -0.279 51.697 52.037 -0.102 0.000 0.958 392 A CB 0.542 19.589 19.000 0.078 0.000 1.194 392 A HN -0.107 nan 8.150 nan 0.000 0.526 393 Q N 1.133 120.835 119.800 -0.164 0.000 2.096 393 Q HA -0.194 4.144 4.340 -0.004 0.000 0.204 393 Q C 1.083 177.000 176.000 -0.137 0.000 0.982 393 Q CA 2.505 58.212 55.803 -0.158 0.000 0.850 393 Q CB -0.163 28.487 28.738 -0.147 0.000 0.901 393 Q HN 0.635 nan 8.270 nan 0.000 0.422 394 D N -0.416 119.902 120.400 -0.137 0.000 2.117 394 D HA -0.113 4.525 4.640 -0.004 0.000 0.198 394 D C 1.970 178.160 176.300 -0.184 0.000 0.982 394 D CA 1.187 55.112 54.000 -0.125 0.000 0.828 394 D CB -0.095 40.646 40.800 -0.098 0.000 0.967 394 D HN 0.367 nan 8.370 nan 0.000 0.464 395 I N 1.066 121.453 120.570 -0.306 0.000 2.127 395 I HA -0.248 3.920 4.170 -0.004 0.000 0.241 395 I C 2.659 178.542 176.117 -0.390 0.000 1.075 395 I CA 0.760 61.770 61.300 -0.483 0.000 1.334 395 I CB -0.220 37.282 38.000 -0.830 0.000 1.040 395 I HN 0.010 nan 8.210 nan 0.000 0.405 396 L N 0.503 121.552 121.223 -0.290 0.000 2.046 396 L HA -0.266 4.072 4.340 -0.004 0.000 0.208 396 L C 2.220 179.014 176.870 -0.128 0.000 1.077 396 L CA 1.694 56.409 54.840 -0.210 0.000 0.747 396 L CB -0.466 41.512 42.059 -0.135 0.000 0.896 396 L HN 0.310 nan 8.230 nan 0.000 0.432 397 D N -0.733 119.606 120.400 -0.102 0.000 2.123 397 D HA -0.177 4.461 4.640 -0.004 0.000 0.196 397 D C 2.007 178.284 176.300 -0.038 0.000 0.992 397 D CA 1.969 55.940 54.000 -0.047 0.000 0.833 397 D CB -0.136 40.639 40.800 -0.043 0.000 0.954 397 D HN 0.381 nan 8.370 nan 0.000 0.455 398 T N 1.557 116.069 114.554 -0.071 0.000 2.720 398 T HA -0.159 4.189 4.350 -0.004 0.000 0.268 398 T C 1.960 176.634 174.700 -0.042 0.000 1.037 398 T CA 0.516 62.590 62.100 -0.043 0.000 1.144 398 T CB -0.308 68.533 68.868 -0.045 0.000 0.864 398 T HN 0.033 nan 8.240 nan 0.000 0.444 399 L N 1.477 122.636 121.223 -0.105 0.000 2.046 399 L HA -0.038 4.300 4.340 -0.004 0.000 0.208 399 L C 2.271 179.159 176.870 0.031 0.000 1.077 399 L CA 1.781 56.564 54.840 -0.096 0.000 0.747 399 L CB -0.659 41.287 42.059 -0.190 0.000 0.896 399 L HN 0.251 nan 8.230 nan 0.000 0.432 400 E N -0.698 119.537 120.200 0.059 0.000 2.153 400 E HA -0.201 4.147 4.350 -0.004 0.000 0.194 400 E C 1.568 178.230 176.600 0.103 0.000 0.988 400 E CA 1.173 57.634 56.400 0.102 0.000 0.811 400 E CB -0.101 29.657 29.700 0.097 0.000 0.746 400 E HN 0.578 nan 8.360 nan 0.000 0.466 401 D N 0.268 120.723 120.400 0.092 0.000 2.194 401 D HA -0.063 4.575 4.640 -0.004 0.000 0.204 401 D C 1.555 177.972 176.300 0.195 0.000 0.964 401 D CA 0.516 54.587 54.000 0.120 0.000 0.846 401 D CB -0.187 40.664 40.800 0.084 0.000 0.962 401 D HN 0.082 nan 8.370 nan 0.000 0.490 402 N N 0.826 119.645 118.700 0.199 0.000 2.216 402 N HA -0.107 4.630 4.740 -0.004 0.000 0.183 402 N C 1.808 177.595 175.510 0.462 0.000 1.017 402 N CA 0.331 53.587 53.050 0.343 0.000 0.861 402 N CB -0.008 38.672 38.487 0.321 0.000 0.986 402 N HN 0.087 nan 8.380 nan 0.000 0.428 403 R N 1.825 122.516 120.500 0.318 0.000 2.083 403 R HA -0.106 4.231 4.340 -0.004 0.000 0.237 403 R C 1.324 177.787 176.300 0.272 0.000 1.137 403 R CA 1.345 57.618 56.100 0.289 0.000 0.951 403 R CB -0.120 30.278 30.300 0.164 0.000 0.851 403 R HN 0.244 nan 8.270 nan 0.000 0.434 404 E N -1.029 119.303 120.200 0.220 0.000 2.112 404 E HA -0.172 4.176 4.350 -0.004 0.000 0.190 404 E C 1.686 178.393 176.600 0.180 0.000 0.979 404 E CA 0.672 57.171 56.400 0.164 0.000 0.814 404 E CB -0.531 29.242 29.700 0.122 0.000 0.762 404 E HN 0.395 nan 8.360 nan 0.000 0.460 405 W N 1.052 122.396 121.300 0.074 0.000 2.317 405 W HA -0.283 4.375 4.660 -0.004 0.000 0.318 405 W C 1.983 178.493 176.519 -0.015 0.000 1.227 405 W CA 1.774 59.119 57.345 -0.001 0.000 1.269 405 W CB -0.608 28.819 29.460 -0.056 0.000 1.155 405 W HN 0.059 nan 8.180 nan 0.000 0.484 406 Y N 0.428 120.881 120.300 0.254 0.000 2.242 406 Y HA -0.263 4.285 4.550 -0.003 0.000 0.291 406 Y C 2.675 178.543 175.900 -0.053 0.000 1.137 406 Y CA 2.221 60.362 58.100 0.067 0.000 1.181 406 Y CB -1.260 37.346 38.460 0.244 0.000 0.989 406 Y HN 0.077 nan 8.280 nan 0.000 0.527 407 Q N 0.692 120.591 119.800 0.164 0.000 2.030 407 Q HA -0.176 4.162 4.340 -0.004 0.000 0.204 407 Q C 2.061 178.052 176.000 -0.015 0.000 0.986 407 Q CA 2.352 58.202 55.803 0.078 0.000 0.843 407 Q CB -0.657 28.128 28.738 0.078 0.000 0.904 407 Q HN 0.369 nan 8.270 nan 0.000 0.420 408 S N -1.677 113.976 115.700 -0.079 0.000 2.805 408 S HA -0.009 4.459 4.470 -0.004 0.000 0.230 408 S C 0.611 175.085 174.600 -0.211 0.000 0.968 408 S CA 0.784 58.906 58.200 -0.130 0.000 0.976 408 S CB -0.272 62.842 63.200 -0.143 0.000 0.787 408 S HN 0.384 nan 8.310 nan 0.000 0.533 409 T N 0.819 115.250 114.554 -0.206 0.000 3.043 409 T HA 0.385 4.733 4.350 -0.004 0.000 0.272 409 T C 0.337 174.986 174.700 -0.084 0.000 0.990 409 T CA -0.456 61.509 62.100 -0.225 0.000 0.897 409 T CB 0.015 68.658 68.868 -0.375 0.000 1.111 409 T HN 0.397 nan 8.240 nan 0.000 0.529 410 I N 5.003 125.551 120.570 -0.036 0.000 2.421 410 I HA 0.194 4.362 4.170 -0.004 0.000 0.291 410 I C -1.359 174.757 176.117 -0.001 0.000 1.089 410 I CA -1.355 59.947 61.300 0.004 0.000 1.354 410 I CB 0.654 38.671 38.000 0.028 0.000 1.413 410 I HN 0.135 nan 8.210 nan 0.000 0.513 411 P HA 0.457 nan 4.420 nan 0.000 0.336 411 P C -1.160 176.149 177.300 0.015 0.000 1.288 411 P CA -0.487 62.616 63.100 0.005 0.000 0.766 411 P CB 1.516 33.219 31.700 0.005 0.000 1.461 412 Q N 0.000 119.809 119.800 0.015 0.000 2.315 412 Q HA 0.000 4.338 4.340 -0.004 0.000 0.214 412 Q CA 0.000 55.814 55.803 0.019 0.000 1.022 412 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 412 Q HN 0.000 nan 8.270 nan 0.000 0.481