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 3hvi_1_A DATA FIRST_RESID 46 DATA SEQUENCE DTKEQRILRY VQQNAKPGDP QSVLEAIDTY CTQKEWAMNV GDAKGQIMDA DATA SEQUENCE VIREYSPSLV LELGAYCGYS AVRMARLLQP GARLLTMEMN PDYAAITQQM DATA SEQUENCE LNFAGLQDKV TILNGASQDL IPQLKKKYDV DTLDMVFLDH WKDRYLPDTL DATA SEQUENCE LLEKCGLLRK GTVLLADNVI VPGTPDFLAY VRGSSSFECT HYSSYLEYMK DATA SEQUENCE VVDGLEKAIY QGP 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 46 D HA 0.000 nan 4.640 nan 0.000 0.175 46 D C 0.000 176.327 176.300 0.046 0.000 2.045 46 D CA 0.000 54.019 54.000 0.031 0.000 0.868 46 D CB 0.000 40.812 40.800 0.020 0.000 0.688 47 T N -3.218 111.367 114.554 0.051 0.000 2.936 47 T HA 0.422 4.752 4.350 -0.034 0.000 0.282 47 T C 1.020 175.756 174.700 0.060 0.000 1.003 47 T CA -0.607 61.538 62.100 0.075 0.000 1.005 47 T CB 1.991 70.924 68.868 0.110 0.000 1.097 47 T HN 0.688 nan 8.240 nan 0.000 0.532 48 K N 0.290 120.741 120.400 0.086 0.000 2.063 48 K HA -0.203 4.097 4.320 -0.034 0.000 0.208 48 K C 1.805 178.396 176.600 -0.015 0.000 1.048 48 K CA 1.909 58.241 56.287 0.075 0.000 0.928 48 K CB -0.204 32.373 32.500 0.127 0.000 0.713 48 K HN 0.687 nan 8.250 nan 0.000 0.442 49 E N 0.708 120.892 120.200 -0.027 0.000 2.077 49 E HA -0.178 4.152 4.350 -0.034 0.000 0.193 49 E C 2.122 178.642 176.600 -0.134 0.000 0.989 49 E CA 1.418 57.728 56.400 -0.152 0.000 0.800 49 E CB -0.059 29.517 29.700 -0.207 0.000 0.746 49 E HN 0.383 nan 8.360 nan 0.000 0.452 50 Q N 0.178 119.942 119.800 -0.060 0.000 2.084 50 Q HA -0.106 4.214 4.340 -0.034 0.000 0.202 50 Q C 2.212 178.144 176.000 -0.114 0.000 0.978 50 Q CA 1.212 56.975 55.803 -0.066 0.000 0.844 50 Q CB -0.101 28.624 28.738 -0.021 0.000 0.898 50 Q HN 0.193 nan 8.270 nan 0.000 0.426 51 R N 0.155 120.581 120.500 -0.122 0.000 2.081 51 R HA -0.108 4.212 4.340 -0.034 0.000 0.235 51 R C 2.242 178.266 176.300 -0.460 0.000 1.131 51 R CA 1.172 57.155 56.100 -0.195 0.000 0.960 51 R CB -0.322 29.928 30.300 -0.083 0.000 0.856 51 R HN 0.282 nan 8.270 nan 0.000 0.436 52 I N 0.619 120.886 120.570 -0.505 0.000 2.179 52 I HA -0.292 3.858 4.170 -0.034 0.000 0.242 52 I C 2.357 178.276 176.117 -0.330 0.000 1.088 52 I CA 0.896 61.845 61.300 -0.585 0.000 1.357 52 I CB -0.278 37.498 38.000 -0.373 0.000 1.051 52 I HN 0.127 nan 8.210 nan 0.000 0.409 53 L N 1.097 122.172 121.223 -0.247 0.000 2.012 53 L HA -0.228 4.092 4.340 -0.034 0.000 0.210 53 L C 2.629 179.369 176.870 -0.216 0.000 1.073 53 L CA 1.860 56.578 54.840 -0.203 0.000 0.748 53 L CB -0.713 41.254 42.059 -0.153 0.000 0.891 53 L HN 0.107 nan 8.230 nan 0.000 0.431 54 R N -2.096 118.296 120.500 -0.181 0.000 2.081 54 R HA -0.250 4.069 4.340 -0.034 0.000 0.235 54 R C 2.409 178.612 176.300 -0.163 0.000 1.131 54 R CA 1.773 57.781 56.100 -0.152 0.000 0.960 54 R CB -0.643 29.599 30.300 -0.097 0.000 0.856 54 R HN 0.502 nan 8.270 nan 0.000 0.436 55 Y N 0.551 120.678 120.300 -0.288 0.000 2.165 55 Y HA -0.244 4.286 4.550 -0.034 0.000 0.286 55 Y C 2.002 177.764 175.900 -0.229 0.000 1.155 55 Y CA 1.851 59.809 58.100 -0.236 0.000 1.164 55 Y CB -0.226 38.037 38.460 -0.328 0.000 0.978 55 Y HN -0.126 nan 8.280 nan 0.000 0.513 56 V N 0.451 120.255 119.914 -0.183 0.000 2.295 56 V HA -0.366 3.734 4.120 -0.034 0.000 0.246 56 V C 2.180 177.886 176.094 -0.647 0.000 1.049 56 V CA 2.371 64.475 62.300 -0.327 0.000 1.024 56 V CB -0.753 30.878 31.823 -0.319 0.000 0.648 56 V HN 0.460 nan 8.190 nan 0.000 0.447 57 Q N -0.589 118.791 119.800 -0.701 0.000 2.181 57 Q HA -0.240 4.079 4.340 -0.034 0.000 0.205 57 Q C 2.121 177.920 176.000 -0.335 0.000 0.980 57 Q CA 1.522 56.862 55.803 -0.772 0.000 0.862 57 Q CB -0.112 28.384 28.738 -0.403 0.000 0.905 57 Q HN 0.699 nan 8.270 nan 0.000 0.429 58 Q N -0.864 118.756 119.800 -0.299 0.000 2.356 58 Q HA 0.114 4.433 4.340 -0.034 0.000 0.205 58 Q C 0.571 176.420 176.000 -0.251 0.000 0.901 58 Q CA 0.160 55.835 55.803 -0.214 0.000 0.938 58 Q CB 0.724 29.345 28.738 -0.194 0.000 1.081 58 Q HN 0.332 nan 8.270 nan 0.000 0.517 59 N N -0.680 117.819 118.700 -0.335 0.000 2.116 59 N HA 0.238 4.958 4.740 -0.034 0.000 0.230 59 N C -0.676 174.752 175.510 -0.136 0.000 1.326 59 N CA 0.152 53.010 53.050 -0.320 0.000 0.867 59 N CB 1.770 39.826 38.487 -0.718 0.000 1.174 59 N HN -0.006 nan 8.380 nan 0.000 0.506 60 A N 0.706 123.499 122.820 -0.045 0.000 2.437 60 A HA 0.580 4.879 4.320 -0.034 0.000 0.292 60 A C -0.657 177.085 177.584 0.263 0.000 1.173 60 A CA -0.551 51.555 52.037 0.116 0.000 0.785 60 A CB 1.970 21.065 19.000 0.158 0.000 1.351 60 A HN 0.020 nan 8.150 nan 0.000 0.431 61 K N 0.879 121.409 120.400 0.216 0.000 2.213 61 K HA 0.500 4.800 4.320 -0.034 0.000 0.270 61 K C -2.732 173.814 176.600 -0.091 0.000 1.002 61 K CA -2.003 54.337 56.287 0.087 0.000 0.868 61 K CB 0.978 33.489 32.500 0.019 0.000 1.093 61 K HN 0.294 nan 8.250 nan 0.000 0.454 62 P HA -0.004 nan 4.420 nan 0.000 0.264 62 P C 0.248 177.285 177.300 -0.438 0.000 1.183 62 P CA 0.825 63.369 63.100 -0.926 0.000 0.763 62 P CB 0.617 31.895 31.700 -0.704 0.000 0.807 63 G N 1.760 110.320 108.800 -0.399 0.000 2.159 63 G HA2 -0.211 3.729 3.960 -0.034 0.000 0.256 63 G HA3 -0.211 3.729 3.960 -0.034 0.000 0.256 63 G C -0.097 174.734 174.900 -0.116 0.000 0.977 63 G CA 0.100 45.080 45.100 -0.200 0.000 0.652 63 G HN 0.669 nan 8.290 nan 0.000 0.531 64 D N 0.007 120.354 120.400 -0.088 0.000 2.438 64 D HA 0.511 5.131 4.640 -0.034 0.000 0.257 64 D C -0.887 175.417 176.300 0.007 0.000 1.148 64 D CA -2.150 51.833 54.000 -0.029 0.000 0.902 64 D CB 1.387 42.179 40.800 -0.014 0.000 1.062 64 D HN 0.085 nan 8.370 nan 0.000 0.518 65 P HA -0.163 nan 4.420 nan 0.000 0.216 65 P C 1.278 178.570 177.300 -0.014 0.000 1.150 65 P CA 1.014 64.107 63.100 -0.011 0.000 0.837 65 P CB 0.441 32.117 31.700 -0.040 0.000 0.786 66 Q N 0.451 120.243 119.800 -0.013 0.000 2.096 66 Q HA -0.168 4.151 4.340 -0.034 0.000 0.204 66 Q C 2.189 178.203 176.000 0.022 0.000 0.982 66 Q CA 2.495 58.294 55.803 -0.007 0.000 0.850 66 Q CB -1.205 27.531 28.738 -0.004 0.000 0.901 66 Q HN 0.265 nan 8.270 nan 0.000 0.422 67 S N -1.441 114.283 115.700 0.039 0.000 2.399 67 S HA -0.119 4.330 4.470 -0.034 0.000 0.231 67 S C 1.953 176.605 174.600 0.087 0.000 1.022 67 S CA 1.271 59.510 58.200 0.065 0.000 0.983 67 S CB -0.697 62.547 63.200 0.072 0.000 0.803 67 S HN 0.213 nan 8.310 nan 0.000 0.480 68 V N 2.075 122.045 119.914 0.093 0.000 2.358 68 V HA -0.077 4.022 4.120 -0.034 0.000 0.246 68 V C 2.592 178.730 176.094 0.073 0.000 1.047 68 V CA 1.736 64.091 62.300 0.091 0.000 1.035 68 V CB -0.820 31.067 31.823 0.107 0.000 0.658 68 V HN 0.475 nan 8.190 nan 0.000 0.452 69 L N -0.335 120.904 121.223 0.026 0.000 2.012 69 L HA -0.224 4.095 4.340 -0.034 0.000 0.210 69 L C 2.572 179.555 176.870 0.187 0.000 1.073 69 L CA 1.852 56.715 54.840 0.038 0.000 0.748 69 L CB -0.693 41.307 42.059 -0.098 0.000 0.891 69 L HN 0.375 nan 8.230 nan 0.000 0.431 70 E N 0.103 120.381 120.200 0.129 0.000 2.077 70 E HA -0.225 4.104 4.350 -0.034 0.000 0.193 70 E C 2.306 179.008 176.600 0.170 0.000 0.989 70 E CA 1.201 57.686 56.400 0.141 0.000 0.800 70 E CB -0.183 29.577 29.700 0.100 0.000 0.746 70 E HN 0.506 nan 8.360 nan 0.000 0.452 71 A N 1.083 124.008 122.820 0.175 0.000 1.877 71 A HA -0.173 4.126 4.320 -0.034 0.000 0.216 71 A C 2.181 179.928 177.584 0.271 0.000 1.186 71 A CA 1.120 53.318 52.037 0.268 0.000 0.620 71 A CB -0.597 18.508 19.000 0.175 0.000 0.822 71 A HN 0.138 nan 8.150 nan 0.000 0.443 72 I N 0.028 120.719 120.570 0.202 0.000 2.179 72 I HA -0.256 3.893 4.170 -0.034 0.000 0.242 72 I C 1.844 177.997 176.117 0.059 0.000 1.088 72 I CA 1.571 62.959 61.300 0.146 0.000 1.357 72 I CB -0.489 37.662 38.000 0.252 0.000 1.051 72 I HN 0.254 nan 8.210 nan 0.000 0.409 73 D N 0.354 120.848 120.400 0.157 0.000 2.144 73 D HA -0.135 4.485 4.640 -0.034 0.000 0.199 73 D C 2.232 178.489 176.300 -0.071 0.000 0.984 73 D CA 1.540 55.597 54.000 0.096 0.000 0.834 73 D CB -0.380 40.595 40.800 0.291 0.000 0.955 73 D HN 0.293 nan 8.370 nan 0.000 0.465 74 T N 0.050 114.613 114.554 0.015 0.000 2.708 74 T HA -0.188 4.141 4.350 -0.034 0.000 0.266 74 T C 1.817 176.398 174.700 -0.199 0.000 1.037 74 T CA 0.882 62.965 62.100 -0.028 0.000 1.146 74 T CB -0.530 68.401 68.868 0.106 0.000 0.865 74 T HN 0.190 nan 8.240 nan 0.000 0.435 75 Y N 1.059 121.107 120.300 -0.420 0.000 2.128 75 Y HA -0.230 4.299 4.550 -0.035 0.000 0.284 75 Y C 2.540 178.162 175.900 -0.464 0.000 1.154 75 Y CA 0.976 58.693 58.100 -0.639 0.000 1.149 75 Y CB -0.599 37.390 38.460 -0.785 0.000 0.976 75 Y HN 0.219 nan 8.280 nan 0.000 0.505 76 C N -0.643 118.400 119.300 -0.428 0.000 2.448 76 C HA -0.079 4.361 4.460 -0.034 0.000 0.280 76 C C 2.532 177.120 174.990 -0.669 0.000 1.398 76 C CA 1.499 60.119 59.018 -0.664 0.000 1.774 76 C CB -1.283 25.782 27.740 -1.125 0.000 1.888 76 C HN 0.614 nan 8.230 nan 0.000 0.519 77 T N 0.122 114.352 114.554 -0.540 0.000 2.937 77 T HA -0.090 4.239 4.350 -0.034 0.000 0.260 77 T C 1.921 176.508 174.700 -0.188 0.000 1.051 77 T CA 1.152 63.106 62.100 -0.244 0.000 1.141 77 T CB -0.132 68.671 68.868 -0.108 0.000 0.879 77 T HN 0.493 nan 8.240 nan 0.000 0.459 78 Q N 0.233 119.873 119.800 -0.267 0.000 2.373 78 Q HA 0.238 4.558 4.340 -0.034 0.000 0.210 78 Q C 1.628 177.443 176.000 -0.309 0.000 0.913 78 Q CA 0.734 56.398 55.803 -0.232 0.000 0.911 78 Q CB 0.442 29.062 28.738 -0.197 0.000 1.040 78 Q HN 0.466 nan 8.270 nan 0.000 0.521 79 K N 0.161 120.249 120.400 -0.519 0.000 2.378 79 K HA 0.221 4.520 4.320 -0.034 0.000 0.222 79 K C 0.057 176.396 176.600 -0.434 0.000 1.178 79 K CA 0.274 56.193 56.287 -0.612 0.000 0.827 79 K CB 0.871 32.662 32.500 -1.183 0.000 1.412 79 K HN -0.065 nan 8.250 nan 0.000 0.443 80 E N 0.359 120.276 120.200 -0.472 0.000 2.274 80 E HA 0.103 4.432 4.350 -0.034 0.000 0.269 80 E C -1.829 174.759 176.600 -0.019 0.000 0.891 80 E CA -0.541 55.791 56.400 -0.114 0.000 0.784 80 E CB 1.682 31.404 29.700 0.036 0.000 1.225 80 E HN 0.096 nan 8.360 nan 0.000 0.412 81 W N 3.361 124.611 121.300 -0.084 0.000 2.231 81 W HA 0.286 4.925 4.660 -0.036 0.000 0.341 81 W C -0.512 176.043 176.519 0.061 0.000 1.298 81 W CA 0.419 57.754 57.345 -0.016 0.000 1.266 81 W CB 0.525 30.009 29.460 0.041 0.000 1.172 81 W HN 0.534 nan 8.180 nan 0.000 0.568 82 A N 6.470 128.882 122.820 -0.680 0.000 2.587 82 A HA 0.503 4.803 4.320 -0.034 0.000 0.293 82 A C -0.402 176.475 177.584 -1.178 0.000 1.087 82 A CA -0.848 50.834 52.037 -0.591 0.000 0.692 82 A CB 1.227 20.177 19.000 -0.083 0.000 1.291 82 A HN 0.873 nan 8.150 nan 0.000 0.407 83 M N 0.953 120.085 119.600 -0.780 0.000 3.435 83 M HA 0.251 4.710 4.480 -0.034 0.000 0.205 83 M C -0.568 175.586 176.300 -0.244 0.000 1.324 83 M CA 0.103 55.061 55.300 -0.571 0.000 1.455 83 M CB -1.521 30.907 32.600 -0.287 0.000 1.240 83 M HN 0.532 nan 8.290 nan 0.000 0.477 84 N N -0.033 118.529 118.700 -0.230 0.000 2.513 84 N HA 0.134 4.854 4.740 -0.034 0.000 0.274 84 N C 0.981 176.327 175.510 -0.274 0.000 1.189 84 N CA -0.545 52.382 53.050 -0.206 0.000 0.975 84 N CB 1.922 40.112 38.487 -0.496 0.000 1.157 84 N HN 0.224 nan 8.380 nan 0.000 0.465 85 V N 1.414 121.275 119.914 -0.088 0.000 2.594 85 V HA -0.002 4.098 4.120 -0.034 0.000 0.253 85 V C 0.964 176.951 176.094 -0.178 0.000 1.069 85 V CA 2.062 64.364 62.300 0.004 0.000 1.082 85 V CB -1.380 30.572 31.823 0.216 0.000 0.680 85 V HN 1.016 nan 8.190 nan 0.000 0.469 86 G N -0.367 108.186 108.800 -0.412 0.000 2.796 86 G HA2 -0.303 3.637 3.960 -0.034 0.000 0.571 86 G HA3 -0.303 3.637 3.960 -0.034 0.000 0.571 86 G C 0.003 174.891 174.900 -0.019 0.000 1.370 86 G CA 0.282 45.096 45.100 -0.476 0.000 0.856 86 G HN 0.426 nan 8.290 nan 0.000 0.538 87 D N -0.455 119.960 120.400 0.025 0.000 2.194 87 D HA 0.266 4.885 4.640 -0.034 0.000 0.204 87 D C 2.659 179.002 176.300 0.071 0.000 0.964 87 D CA 2.285 56.356 54.000 0.119 0.000 0.846 87 D CB -0.223 40.663 40.800 0.143 0.000 0.962 87 D HN 0.917 nan 8.370 nan 0.000 0.490 88 A N 0.640 123.489 122.820 0.048 0.000 1.845 88 A HA -0.163 4.136 4.320 -0.034 0.000 0.215 88 A C 2.097 179.723 177.584 0.070 0.000 1.195 88 A CA 1.451 53.538 52.037 0.084 0.000 0.616 88 A CB -0.444 18.643 19.000 0.144 0.000 0.832 88 A HN 0.147 nan 8.150 nan 0.000 0.443 89 K N -0.722 119.710 120.400 0.052 0.000 2.155 89 K HA -0.031 4.268 4.320 -0.034 0.000 0.203 89 K C 2.043 178.657 176.600 0.023 0.000 1.052 89 K CA 0.776 57.089 56.287 0.043 0.000 0.948 89 K CB -0.356 32.179 32.500 0.058 0.000 0.728 89 K HN 0.473 nan 8.250 nan 0.000 0.448 90 G N 1.391 110.218 108.800 0.044 0.000 2.442 90 G HA2 -0.288 3.651 3.960 -0.034 0.000 0.219 90 G HA3 -0.288 3.651 3.960 -0.034 0.000 0.219 90 G C 1.313 176.208 174.900 -0.009 0.000 1.141 90 G CA 0.525 45.646 45.100 0.035 0.000 0.763 90 G HN 0.313 nan 8.290 nan 0.000 0.554 91 Q N -0.327 119.479 119.800 0.011 0.000 2.124 91 Q HA -0.016 4.304 4.340 -0.034 0.000 0.202 91 Q C 2.598 178.578 176.000 -0.033 0.000 0.977 91 Q CA 0.936 56.737 55.803 -0.003 0.000 0.850 91 Q CB -0.181 28.570 28.738 0.021 0.000 0.901 91 Q HN 0.568 nan 8.270 nan 0.000 0.429 92 I N 0.199 120.744 120.570 -0.042 0.000 2.226 92 I HA -0.303 3.847 4.170 -0.034 0.000 0.245 92 I C 2.347 178.372 176.117 -0.154 0.000 1.100 92 I CA 1.105 62.341 61.300 -0.107 0.000 1.374 92 I CB -0.252 37.681 38.000 -0.112 0.000 1.057 92 I HN 0.255 nan 8.210 nan 0.000 0.413 93 M N 0.285 119.806 119.600 -0.131 0.000 2.082 93 M HA -0.258 4.202 4.480 -0.034 0.000 0.258 93 M C 1.860 178.081 176.300 -0.132 0.000 1.069 93 M CA 1.801 57.002 55.300 -0.165 0.000 1.102 93 M CB -0.681 31.779 32.600 -0.233 0.000 1.336 93 M HN 0.195 nan 8.290 nan 0.000 0.404 94 D N 0.599 120.937 120.400 -0.103 0.000 2.123 94 D HA -0.116 4.503 4.640 -0.034 0.000 0.196 94 D C 2.015 178.279 176.300 -0.059 0.000 0.992 94 D CA 1.755 55.708 54.000 -0.078 0.000 0.833 94 D CB -0.316 40.449 40.800 -0.058 0.000 0.954 94 D HN 0.373 nan 8.370 nan 0.000 0.455 95 A N 0.488 123.270 122.820 -0.062 0.000 1.902 95 A HA -0.140 4.160 4.320 -0.034 0.000 0.217 95 A C 2.524 180.085 177.584 -0.039 0.000 1.181 95 A CA 1.303 53.310 52.037 -0.051 0.000 0.623 95 A CB -0.709 18.259 19.000 -0.055 0.000 0.818 95 A HN 0.159 nan 8.150 nan 0.000 0.443 96 V N 0.503 120.387 119.914 -0.050 0.000 2.358 96 V HA -0.216 3.883 4.120 -0.034 0.000 0.246 96 V C 2.437 178.613 176.094 0.136 0.000 1.047 96 V CA 1.594 63.926 62.300 0.054 0.000 1.035 96 V CB -0.606 31.203 31.823 -0.023 0.000 0.658 96 V HN 0.508 nan 8.190 nan 0.000 0.452 97 I N 0.130 120.721 120.570 0.034 0.000 2.226 97 I HA -0.219 3.930 4.170 -0.034 0.000 0.245 97 I C 2.663 178.804 176.117 0.041 0.000 1.100 97 I CA 1.758 63.080 61.300 0.037 0.000 1.374 97 I CB -1.024 36.957 38.000 -0.031 0.000 1.057 97 I HN 0.327 nan 8.210 nan 0.000 0.413 98 R N 0.415 120.917 120.500 0.003 0.000 2.115 98 R HA -0.190 4.130 4.340 -0.034 0.000 0.230 98 R C 2.174 178.453 176.300 -0.035 0.000 1.111 98 R CA 1.235 57.326 56.100 -0.015 0.000 0.976 98 R CB -0.256 30.029 30.300 -0.026 0.000 0.870 98 R HN 0.454 nan 8.270 nan 0.000 0.445 99 E N -0.025 120.140 120.200 -0.058 0.000 2.077 99 E HA -0.202 4.127 4.350 -0.034 0.000 0.193 99 E C 0.948 177.370 176.600 -0.296 0.000 0.989 99 E CA 1.289 57.566 56.400 -0.205 0.000 0.800 99 E CB 0.070 29.587 29.700 -0.305 0.000 0.746 99 E HN 0.400 nan 8.360 nan 0.000 0.452 100 Y N 0.390 120.687 120.300 -0.004 0.000 2.497 100 Y HA 0.111 4.640 4.550 -0.034 0.000 0.265 100 Y C 0.804 176.704 175.900 0.000 0.000 1.111 100 Y CA 0.623 58.726 58.100 0.005 0.000 1.288 100 Y CB 0.532 38.999 38.460 0.012 0.000 1.082 100 Y HN 0.020 nan 8.280 nan 0.000 0.536 101 S N 0.095 115.858 115.700 0.105 0.000 3.378 101 S HA -0.155 4.294 4.470 -0.034 0.000 0.365 101 S C -2.555 172.087 174.600 0.070 0.000 0.951 101 S CA -0.233 58.002 58.200 0.059 0.000 1.274 101 S CB -2.233 60.984 63.200 0.028 0.000 0.915 101 S HN 0.281 nan 8.310 nan 0.000 0.513 102 P HA 0.321 nan 4.420 nan 0.000 0.271 102 P C 0.584 177.903 177.300 0.031 0.000 1.216 102 P CA -0.412 62.723 63.100 0.058 0.000 0.776 102 P CB 1.203 32.926 31.700 0.039 0.000 0.881 103 S N 1.080 116.797 115.700 0.028 0.000 2.458 103 S HA 0.054 4.503 4.470 -0.034 0.000 0.223 103 S C 0.618 175.225 174.600 0.011 0.000 1.019 103 S CA 0.433 58.643 58.200 0.018 0.000 0.937 103 S CB -0.227 62.985 63.200 0.020 0.000 0.788 103 S HN 0.403 nan 8.310 nan 0.000 0.511 104 L N 1.813 123.042 121.223 0.010 0.000 2.491 104 L HA 0.549 4.869 4.340 -0.034 0.000 0.267 104 L C -1.386 175.482 176.870 -0.004 0.000 0.971 104 L CA -0.415 54.426 54.840 0.002 0.000 0.857 104 L CB 1.658 43.721 42.059 0.006 0.000 1.226 104 L HN -0.148 nan 8.230 nan 0.000 0.408 105 V N 5.112 125.019 119.914 -0.012 0.000 2.555 105 V HA 0.576 4.675 4.120 -0.034 0.000 0.302 105 V C -0.651 175.427 176.094 -0.027 0.000 1.038 105 V CA -0.711 61.580 62.300 -0.015 0.000 0.887 105 V CB 1.860 33.674 31.823 -0.016 0.000 0.991 105 V HN 0.645 nan 8.190 nan 0.000 0.434 106 L N 3.749 124.953 121.223 -0.031 0.000 2.313 106 L HA 0.628 4.947 4.340 -0.034 0.000 0.283 106 L C -0.287 176.555 176.870 -0.048 0.000 1.013 106 L CA 0.008 54.813 54.840 -0.058 0.000 0.816 106 L CB 1.529 43.541 42.059 -0.079 0.000 1.236 106 L HN 0.849 nan 8.230 nan 0.000 0.419 107 E N 5.040 125.209 120.200 -0.051 0.000 2.166 107 E HA 0.487 4.816 4.350 -0.034 0.000 0.275 107 E C -1.630 174.874 176.600 -0.161 0.000 0.941 107 E CA -0.652 55.728 56.400 -0.034 0.000 0.784 107 E CB 1.156 30.896 29.700 0.067 0.000 1.115 107 E HN 0.718 nan 8.360 nan 0.000 0.399 108 L N 4.276 125.311 121.223 -0.313 0.000 2.276 108 L HA 0.560 4.879 4.340 -0.034 0.000 0.286 108 L C 0.285 176.921 176.870 -0.390 0.000 1.024 108 L CA -0.460 54.076 54.840 -0.508 0.000 0.826 108 L CB 1.430 42.864 42.059 -1.042 0.000 1.211 108 L HN 0.924 nan 8.230 nan 0.000 0.422 109 G N 2.188 110.871 108.800 -0.195 0.000 2.970 109 G HA2 -0.064 3.875 3.960 -0.034 0.000 0.249 109 G HA3 -0.064 3.875 3.960 -0.034 0.000 0.249 109 G C 0.612 175.536 174.900 0.039 0.000 1.113 109 G CA -0.080 44.987 45.100 -0.055 0.000 1.119 109 G HN 0.832 nan 8.290 nan 0.000 0.552 110 A N 1.066 123.920 122.820 0.056 0.000 1.877 110 A HA 0.322 4.622 4.320 -0.034 0.000 0.216 110 A C 1.664 179.351 177.584 0.171 0.000 1.186 110 A CA 2.408 54.503 52.037 0.097 0.000 0.620 110 A CB -0.321 18.711 19.000 0.055 0.000 0.822 110 A HN 2.322 nan 8.150 nan 0.000 0.443 111 Y N -2.249 118.055 120.300 0.007 0.000 2.852 111 Y HA -0.427 4.104 4.550 -0.032 0.000 0.469 111 Y C 1.716 177.548 175.900 -0.114 0.000 1.171 111 Y CA 1.250 59.293 58.100 -0.096 0.000 2.627 111 Y CB -1.591 36.794 38.460 -0.125 0.000 1.196 111 Y HN 0.334 nan 8.280 nan 0.000 0.624 112 C N 1.391 120.370 119.300 -0.536 0.000 2.791 112 C HA 0.558 4.997 4.460 -0.034 0.000 0.270 112 C C 1.686 176.596 174.990 -0.133 0.000 1.257 112 C CA 0.945 59.701 59.018 -0.437 0.000 1.699 112 C CB -0.394 26.987 27.740 -0.597 0.000 1.904 112 C HN 1.543 nan 8.230 nan 0.000 0.603 113 G N -0.382 108.406 108.800 -0.019 0.000 2.159 113 G HA2 -0.353 3.587 3.960 -0.034 0.000 0.227 113 G HA3 -0.353 3.587 3.960 -0.034 0.000 0.227 113 G C 0.442 175.382 174.900 0.067 0.000 0.986 113 G CA 0.396 45.511 45.100 0.025 0.000 0.651 113 G HN 0.466 nan 8.290 nan 0.000 0.523 114 Y N 2.584 122.877 120.300 -0.011 0.000 2.097 114 Y HA -0.173 4.357 4.550 -0.034 0.000 0.282 114 Y C 2.916 178.816 175.900 -0.001 0.000 1.152 114 Y CA 3.281 61.384 58.100 0.005 0.000 1.136 114 Y CB -0.218 38.260 38.460 0.031 0.000 0.975 114 Y HN 0.536 nan 8.280 nan 0.000 0.498 115 S N 0.034 115.849 115.700 0.193 0.000 2.428 115 S HA -0.041 4.408 4.470 -0.034 0.000 0.230 115 S C 2.130 176.688 174.600 -0.069 0.000 1.014 115 S CA 0.524 58.735 58.200 0.019 0.000 0.957 115 S CB -0.779 62.475 63.200 0.090 0.000 0.784 115 S HN 0.525 nan 8.310 nan 0.000 0.499 116 A N 1.796 124.610 122.820 -0.010 0.000 1.898 116 A HA 0.078 4.378 4.320 -0.034 0.000 0.216 116 A C 2.360 179.899 177.584 -0.075 0.000 1.181 116 A CA 1.524 53.542 52.037 -0.032 0.000 0.620 116 A CB -1.055 17.942 19.000 -0.005 0.000 0.819 116 A HN 0.402 nan 8.150 nan 0.000 0.442 117 V N -0.162 119.693 119.914 -0.099 0.000 2.343 117 V HA -0.248 3.852 4.120 -0.034 0.000 0.247 117 V C 2.637 178.627 176.094 -0.173 0.000 1.051 117 V CA 2.325 64.550 62.300 -0.124 0.000 1.036 117 V CB -0.778 30.965 31.823 -0.134 0.000 0.654 117 V HN 0.644 nan 8.190 nan 0.000 0.451 118 R N -0.549 119.794 120.500 -0.260 0.000 2.073 118 R HA -0.140 4.179 4.340 -0.034 0.000 0.234 118 R C 2.330 178.521 176.300 -0.182 0.000 1.134 118 R CA 1.888 57.829 56.100 -0.264 0.000 0.952 118 R CB -0.215 29.874 30.300 -0.351 0.000 0.850 118 R HN 0.424 nan 8.270 nan 0.000 0.433 119 M N -0.689 118.807 119.600 -0.173 0.000 2.123 119 M HA -0.033 4.426 4.480 -0.034 0.000 0.263 119 M C 2.434 178.677 176.300 -0.094 0.000 1.069 119 M CA 1.608 56.825 55.300 -0.139 0.000 1.133 119 M CB -0.162 32.349 32.600 -0.147 0.000 1.356 119 M HN 0.281 nan 8.290 nan 0.000 0.415 120 A N 1.238 124.009 122.820 -0.083 0.000 2.019 120 A HA -0.181 4.119 4.320 -0.034 0.000 0.219 120 A C 2.115 179.665 177.584 -0.056 0.000 1.164 120 A CA 1.698 53.699 52.037 -0.059 0.000 0.644 120 A CB -0.852 18.118 19.000 -0.050 0.000 0.805 120 A HN 0.612 nan 8.150 nan 0.000 0.449 121 R N -0.160 120.299 120.500 -0.069 0.000 2.193 121 R HA 0.010 4.329 4.340 -0.034 0.000 0.229 121 R C 1.048 177.317 176.300 -0.051 0.000 1.110 121 R CA 1.655 57.719 56.100 -0.060 0.000 0.988 121 R CB -0.470 29.789 30.300 -0.069 0.000 0.871 121 R HN 0.470 nan 8.270 nan 0.000 0.458 122 L N 1.189 122.380 121.223 -0.055 0.000 2.640 122 L HA 0.292 4.611 4.340 -0.034 0.000 0.230 122 L C 0.470 177.321 176.870 -0.032 0.000 1.123 122 L CA -0.374 54.440 54.840 -0.044 0.000 0.900 122 L CB 0.169 42.198 42.059 -0.049 0.000 1.146 122 L HN 0.081 nan 8.230 nan 0.000 0.484 123 L N 0.727 121.931 121.223 -0.032 0.000 2.426 123 L HA 0.123 4.443 4.340 -0.034 0.000 0.271 123 L C 0.554 177.413 176.870 -0.017 0.000 1.169 123 L CA -0.318 54.510 54.840 -0.021 0.000 0.836 123 L CB 0.423 42.468 42.059 -0.022 0.000 1.112 123 L HN 0.147 nan 8.230 nan 0.000 0.465 124 Q N 2.443 122.237 119.800 -0.010 0.000 2.443 124 Q HA 0.256 4.576 4.340 -0.034 0.000 0.232 124 Q C -2.125 173.870 176.000 -0.009 0.000 1.026 124 Q CA -1.827 53.971 55.803 -0.009 0.000 0.924 124 Q CB 0.043 28.779 28.738 -0.003 0.000 1.256 124 Q HN 0.296 nan 8.270 nan 0.000 0.519 125 P HA 0.003 nan 4.420 nan 0.000 0.262 125 P C 0.536 177.833 177.300 -0.005 0.000 1.182 125 P CA 1.257 64.352 63.100 -0.008 0.000 0.761 125 P CB 0.266 31.961 31.700 -0.008 0.000 0.795 126 G N 1.813 110.610 108.800 -0.005 0.000 2.225 126 G HA2 -0.212 3.727 3.960 -0.034 0.000 0.254 126 G HA3 -0.212 3.727 3.960 -0.034 0.000 0.254 126 G C 0.497 175.397 174.900 -0.000 0.000 0.988 126 G CA 0.070 45.169 45.100 -0.002 0.000 0.625 126 G HN 0.857 nan 8.290 nan 0.000 0.527 127 A N 0.085 122.904 122.820 -0.002 0.000 2.366 127 A HA 0.782 5.082 4.320 -0.034 0.000 0.249 127 A C 0.580 178.161 177.584 -0.005 0.000 1.084 127 A CA 0.297 52.334 52.037 -0.001 0.000 0.794 127 A CB 0.483 19.482 19.000 -0.002 0.000 1.034 127 A HN 0.429 nan 8.150 nan 0.000 0.491 128 R N -0.434 120.064 120.500 -0.004 0.000 2.725 128 R HA 0.581 4.900 4.340 -0.034 0.000 0.277 128 R C -1.811 174.481 176.300 -0.015 0.000 0.987 128 R CA -0.812 55.283 56.100 -0.008 0.000 0.901 128 R CB 1.361 31.660 30.300 -0.001 0.000 1.207 128 R HN 0.621 nan 8.270 nan 0.000 0.463 129 L N 2.685 123.895 121.223 -0.021 0.000 2.333 129 L HA 0.548 4.867 4.340 -0.034 0.000 0.280 129 L C -1.304 175.542 176.870 -0.040 0.000 1.004 129 L CA -0.378 54.444 54.840 -0.029 0.000 0.820 129 L CB 1.376 43.416 42.059 -0.031 0.000 1.247 129 L HN 0.501 nan 8.230 nan 0.000 0.416 130 L N 4.338 125.527 121.223 -0.056 0.000 2.296 130 L HA 0.592 4.912 4.340 -0.034 0.000 0.286 130 L C -0.010 176.804 176.870 -0.093 0.000 1.023 130 L CA -0.395 54.389 54.840 -0.093 0.000 0.812 130 L CB 1.714 43.694 42.059 -0.132 0.000 1.223 130 L HN 0.637 nan 8.230 nan 0.000 0.421 131 T N 4.553 119.052 114.554 -0.093 0.000 2.841 131 T HA 0.592 4.921 4.350 -0.034 0.000 0.285 131 T C -0.488 174.152 174.700 -0.099 0.000 0.991 131 T CA -0.522 61.532 62.100 -0.078 0.000 0.966 131 T CB 0.800 69.648 68.868 -0.033 0.000 0.962 131 T HN 0.428 nan 8.240 nan 0.000 0.438 132 M N 3.931 123.459 119.600 -0.119 0.000 2.209 132 M HA 0.551 5.010 4.480 -0.034 0.000 0.355 132 M C -0.547 175.699 176.300 -0.091 0.000 1.171 132 M CA -0.672 54.554 55.300 -0.124 0.000 1.069 132 M CB 1.483 33.988 32.600 -0.158 0.000 1.622 132 M HN 0.517 nan 8.290 nan 0.000 0.459 133 E N 3.478 123.639 120.200 -0.064 0.000 2.294 133 E HA 0.251 4.580 4.350 -0.034 0.000 0.272 133 E C -0.120 176.454 176.600 -0.044 0.000 0.896 133 E CA -0.378 56.004 56.400 -0.028 0.000 0.802 133 E CB 1.233 30.951 29.700 0.031 0.000 1.267 133 E HN 0.772 nan 8.360 nan 0.000 0.406 134 M N 2.488 122.038 119.600 -0.083 0.000 2.447 134 M HA 0.256 4.715 4.480 -0.034 0.000 0.264 134 M C 0.417 176.668 176.300 -0.081 0.000 1.095 134 M CA 0.470 55.711 55.300 -0.097 0.000 1.125 134 M CB 0.211 32.709 32.600 -0.169 0.000 1.389 134 M HN 0.200 nan 8.290 nan 0.000 0.459 135 N N 2.954 121.608 118.700 -0.076 0.000 2.420 135 N HA 0.219 4.938 4.740 -0.034 0.000 0.249 135 N C -2.032 173.415 175.510 -0.105 0.000 1.033 135 N CA -1.850 51.111 53.050 -0.149 0.000 0.944 135 N CB 1.366 39.647 38.487 -0.344 0.000 1.113 135 N HN 0.072 nan 8.380 nan 0.000 0.502 136 P HA -0.071 nan 4.420 nan 0.000 0.221 136 P C 0.409 177.690 177.300 -0.033 0.000 1.150 136 P CA 0.930 64.004 63.100 -0.043 0.000 0.800 136 P CB 0.633 32.312 31.700 -0.036 0.000 0.787 137 D N -0.646 119.704 120.400 -0.085 0.000 2.117 137 D HA -0.167 4.452 4.640 -0.034 0.000 0.197 137 D C 2.008 178.376 176.300 0.112 0.000 0.987 137 D CA 1.263 55.248 54.000 -0.025 0.000 0.829 137 D CB -0.541 40.210 40.800 -0.082 0.000 0.961 137 D HN 0.192 nan 8.370 nan 0.000 0.460 138 Y N 1.256 121.561 120.300 0.007 0.000 2.263 138 Y HA 0.036 4.565 4.550 -0.035 0.000 0.292 138 Y C 2.547 178.432 175.900 -0.026 0.000 1.130 138 Y CA -0.045 58.047 58.100 -0.012 0.000 1.179 138 Y CB -1.184 37.310 38.460 0.057 0.000 0.998 138 Y HN -0.099 nan 8.280 nan 0.000 0.532 139 A N 0.324 123.225 122.820 0.136 0.000 1.908 139 A HA -0.133 4.166 4.320 -0.034 0.000 0.218 139 A C 2.555 180.164 177.584 0.041 0.000 1.181 139 A CA 2.090 54.165 52.037 0.064 0.000 0.627 139 A CB -1.125 17.893 19.000 0.031 0.000 0.818 139 A HN 0.366 nan 8.150 nan 0.000 0.445 140 A N 0.019 122.863 122.820 0.040 0.000 1.902 140 A HA -0.057 4.243 4.320 -0.034 0.000 0.217 140 A C 2.031 179.626 177.584 0.017 0.000 1.181 140 A CA 1.536 53.588 52.037 0.025 0.000 0.623 140 A CB -0.507 18.506 19.000 0.021 0.000 0.818 140 A HN 0.427 nan 8.150 nan 0.000 0.443 141 I N 0.097 120.681 120.570 0.023 0.000 2.127 141 I HA -0.224 3.926 4.170 -0.034 0.000 0.241 141 I C 2.557 178.655 176.117 -0.033 0.000 1.075 141 I CA 2.187 63.474 61.300 -0.021 0.000 1.334 141 I CB -1.976 35.987 38.000 -0.061 0.000 1.040 141 I HN 0.250 nan 8.210 nan 0.000 0.405 142 T N 0.295 114.837 114.554 -0.020 0.000 2.684 142 T HA -0.261 4.068 4.350 -0.034 0.000 0.267 142 T C 1.864 176.562 174.700 -0.002 0.000 1.036 142 T CA 1.882 63.972 62.100 -0.016 0.000 1.148 142 T CB -0.243 68.627 68.868 0.003 0.000 0.863 142 T HN 0.253 nan 8.240 nan 0.000 0.436 143 Q N 1.103 120.907 119.800 0.006 0.000 2.084 143 Q HA -0.102 4.217 4.340 -0.034 0.000 0.202 143 Q C 2.253 178.263 176.000 0.017 0.000 0.978 143 Q CA 1.691 57.500 55.803 0.010 0.000 0.844 143 Q CB -0.282 28.462 28.738 0.011 0.000 0.898 143 Q HN 0.580 nan 8.270 nan 0.000 0.426 144 Q N -0.956 118.853 119.800 0.015 0.000 2.167 144 Q HA -0.150 4.170 4.340 -0.034 0.000 0.202 144 Q C 1.975 178.005 176.000 0.050 0.000 0.970 144 Q CA 1.442 57.262 55.803 0.028 0.000 0.855 144 Q CB -0.140 28.604 28.738 0.010 0.000 0.911 144 Q HN 0.376 nan 8.270 nan 0.000 0.438 145 M N 0.471 120.082 119.600 0.019 0.000 2.117 145 M HA -0.144 4.316 4.480 -0.034 0.000 0.262 145 M C 1.687 178.032 176.300 0.075 0.000 1.065 145 M CA 1.590 56.908 55.300 0.030 0.000 1.114 145 M CB -0.089 32.503 32.600 -0.013 0.000 1.361 145 M HN 0.149 nan 8.290 nan 0.000 0.408 146 L N -0.337 120.911 121.223 0.041 0.000 2.056 146 L HA -0.229 4.090 4.340 -0.034 0.000 0.207 146 L C 2.100 178.993 176.870 0.038 0.000 1.078 146 L CA 0.924 55.781 54.840 0.029 0.000 0.749 146 L CB -0.980 41.083 42.059 0.008 0.000 0.901 146 L HN 0.321 nan 8.230 nan 0.000 0.433 147 N N 0.019 118.748 118.700 0.048 0.000 2.084 147 N HA -0.234 4.485 4.740 -0.034 0.000 0.190 147 N C 1.708 177.247 175.510 0.048 0.000 1.030 147 N CA 1.399 54.471 53.050 0.037 0.000 0.849 147 N CB -0.557 37.955 38.487 0.043 0.000 1.012 147 N HN 0.198 nan 8.380 nan 0.000 0.423 148 F N 1.583 121.516 119.950 -0.029 0.000 2.102 148 F HA -0.098 4.408 4.527 -0.034 0.000 0.298 148 F C 2.117 177.898 175.800 -0.032 0.000 1.105 148 F CA 1.434 59.415 58.000 -0.031 0.000 1.239 148 F CB -0.318 38.662 39.000 -0.034 0.000 0.991 148 F HN 0.049 nan 8.300 nan 0.000 0.474 149 A N -0.208 122.687 122.820 0.126 0.000 2.172 149 A HA 0.213 4.512 4.320 -0.034 0.000 0.216 149 A C 1.876 179.424 177.584 -0.059 0.000 1.154 149 A CA 1.033 53.091 52.037 0.035 0.000 0.701 149 A CB -1.554 17.480 19.000 0.055 0.000 0.789 149 A HN 1.085 nan 8.150 nan 0.000 0.465 150 G N -1.626 107.129 108.800 -0.074 0.000 2.147 150 G HA2 -0.227 3.713 3.960 -0.034 0.000 0.244 150 G HA3 -0.227 3.713 3.960 -0.034 0.000 0.244 150 G C 0.450 175.322 174.900 -0.046 0.000 1.005 150 G CA 0.451 45.505 45.100 -0.076 0.000 0.713 150 G HN 0.554 nan 8.290 nan 0.000 0.515 151 L N 0.637 121.842 121.223 -0.030 0.000 2.728 151 L HA 0.156 4.475 4.340 -0.034 0.000 0.238 151 L C 2.658 179.516 176.870 -0.020 0.000 1.143 151 L CA 0.560 55.384 54.840 -0.026 0.000 0.937 151 L CB 0.160 42.203 42.059 -0.028 0.000 1.225 151 L HN 0.471 nan 8.230 nan 0.000 0.507 152 Q N -0.373 119.417 119.800 -0.016 0.000 2.291 152 Q HA -0.191 4.128 4.340 -0.034 0.000 0.205 152 Q C 0.419 176.413 176.000 -0.010 0.000 0.970 152 Q CA 1.357 57.154 55.803 -0.010 0.000 0.876 152 Q CB -0.188 28.547 28.738 -0.005 0.000 0.935 152 Q HN 0.394 nan 8.270 nan 0.000 0.455 153 D N 1.303 121.695 120.400 -0.013 0.000 2.347 153 D HA 0.006 4.625 4.640 -0.034 0.000 0.215 153 D C 1.093 177.387 176.300 -0.010 0.000 0.976 153 D CA 0.672 54.666 54.000 -0.010 0.000 0.884 153 D CB 0.193 40.986 40.800 -0.013 0.000 0.915 153 D HN 0.404 nan 8.370 nan 0.000 0.526 154 K N -0.191 120.201 120.400 -0.014 0.000 2.361 154 K HA 0.160 4.459 4.320 -0.034 0.000 0.194 154 K C 0.043 176.634 176.600 -0.015 0.000 1.032 154 K CA 0.180 56.458 56.287 -0.015 0.000 1.048 154 K CB 1.748 34.235 32.500 -0.020 0.000 0.842 154 K HN -0.092 nan 8.250 nan 0.000 0.526 155 V N 1.405 121.311 119.914 -0.015 0.000 2.656 155 V HA 0.238 4.337 4.120 -0.034 0.000 0.307 155 V C -0.534 175.551 176.094 -0.015 0.000 1.051 155 V CA -0.859 61.430 62.300 -0.019 0.000 0.893 155 V CB 1.993 33.804 31.823 -0.020 0.000 0.999 155 V HN -0.020 nan 8.190 nan 0.000 0.426 156 T N 5.407 119.947 114.554 -0.024 0.000 2.791 156 T HA 0.581 4.911 4.350 -0.034 0.000 0.288 156 T C -0.430 174.240 174.700 -0.050 0.000 0.999 156 T CA -0.203 61.882 62.100 -0.025 0.000 0.952 156 T CB 0.950 69.806 68.868 -0.020 0.000 0.938 156 T HN 0.298 nan 8.240 nan 0.000 0.444 157 I N 4.434 124.984 120.570 -0.034 0.000 2.301 157 I HA 0.245 4.395 4.170 -0.034 0.000 0.292 157 I C -0.418 175.667 176.117 -0.053 0.000 1.046 157 I CA -0.543 60.733 61.300 -0.041 0.000 1.282 157 I CB 0.335 38.326 38.000 -0.016 0.000 1.409 157 I HN 0.385 nan 8.210 nan 0.000 0.484 158 L N 7.103 128.265 121.223 -0.102 0.000 2.312 158 L HA 0.343 4.663 4.340 -0.034 0.000 0.281 158 L C 0.074 176.902 176.870 -0.070 0.000 1.070 158 L CA -0.050 54.714 54.840 -0.125 0.000 0.805 158 L CB 0.440 42.336 42.059 -0.272 0.000 1.174 158 L HN 0.484 nan 8.230 nan 0.000 0.434 159 N N 1.930 120.611 118.700 -0.031 0.000 2.469 159 N HA 0.774 5.493 4.740 -0.034 0.000 0.253 159 N C -0.000 175.501 175.510 -0.015 0.000 0.970 159 N CA -0.104 52.936 53.050 -0.017 0.000 0.940 159 N CB 1.547 40.036 38.487 0.002 0.000 1.128 159 N HN 0.818 nan 8.380 nan 0.000 0.503 160 G N 0.354 109.135 108.800 -0.032 0.000 2.359 160 G HA2 0.352 4.291 3.960 -0.034 0.000 0.303 160 G HA3 0.352 4.291 3.960 -0.034 0.000 0.303 160 G C -1.576 173.291 174.900 -0.055 0.000 1.293 160 G CA -0.619 44.462 45.100 -0.031 0.000 0.964 160 G HN 0.624 nan 8.290 nan 0.000 0.531 161 A N -0.133 122.660 122.820 -0.046 0.000 2.363 161 A HA 0.692 4.991 4.320 -0.034 0.000 0.270 161 A C 1.757 179.318 177.584 -0.038 0.000 1.121 161 A CA 0.987 52.991 52.037 -0.054 0.000 0.800 161 A CB 0.666 19.647 19.000 -0.032 0.000 1.052 161 A HN 2.281 nan 8.150 nan 0.000 0.493 162 S N 1.617 117.291 115.700 -0.044 0.000 2.387 162 S HA -0.288 4.162 4.470 -0.034 0.000 0.230 162 S C 1.686 176.280 174.600 -0.010 0.000 1.035 162 S CA 1.589 59.762 58.200 -0.045 0.000 1.014 162 S CB -0.459 62.711 63.200 -0.050 0.000 0.836 162 S HN 0.883 nan 8.310 nan 0.000 0.466 163 Q N 1.442 121.252 119.800 0.017 0.000 2.291 163 Q HA -0.122 4.197 4.340 -0.034 0.000 0.205 163 Q C 0.751 176.763 176.000 0.020 0.000 0.970 163 Q CA 1.557 57.376 55.803 0.025 0.000 0.876 163 Q CB -0.569 28.192 28.738 0.039 0.000 0.935 163 Q HN 0.538 nan 8.270 nan 0.000 0.455 164 D N 0.874 121.283 120.400 0.016 0.000 2.216 164 D HA 0.082 4.701 4.640 -0.034 0.000 0.208 164 D C 2.211 178.528 176.300 0.030 0.000 0.960 164 D CA 0.562 54.575 54.000 0.022 0.000 0.861 164 D CB 0.096 40.908 40.800 0.020 0.000 0.985 164 D HN 0.236 nan 8.370 nan 0.000 0.493 165 L N 0.408 121.640 121.223 0.016 0.000 2.162 165 L HA 0.063 4.383 4.340 -0.034 0.000 0.205 165 L C 2.466 179.350 176.870 0.023 0.000 1.086 165 L CA 0.290 55.144 54.840 0.025 0.000 0.778 165 L CB -0.094 41.941 42.059 -0.040 0.000 0.928 165 L HN -0.077 nan 8.230 nan 0.000 0.446 166 I N 0.533 121.101 120.570 -0.004 0.000 2.163 166 I HA -0.218 3.932 4.170 -0.034 0.000 0.243 166 I C -0.461 175.671 176.117 0.025 0.000 1.085 166 I CA 1.527 62.824 61.300 -0.005 0.000 1.347 166 I CB -1.126 36.864 38.000 -0.017 0.000 1.044 166 I HN 0.209 nan 8.210 nan 0.000 0.408 167 P HA -0.123 nan 4.420 nan 0.000 0.234 167 P C 0.945 178.277 177.300 0.053 0.000 1.167 167 P CA 1.115 64.237 63.100 0.037 0.000 0.763 167 P CB -0.022 31.696 31.700 0.030 0.000 0.835 168 Q N -1.426 118.426 119.800 0.087 0.000 2.356 168 Q HA 0.160 4.479 4.340 -0.034 0.000 0.205 168 Q C 1.746 177.864 176.000 0.197 0.000 0.901 168 Q CA 0.054 55.930 55.803 0.121 0.000 0.938 168 Q CB -0.198 28.642 28.738 0.170 0.000 1.081 168 Q HN 0.301 nan 8.270 nan 0.000 0.517 169 L N 0.700 122.035 121.223 0.187 0.000 2.046 169 L HA -0.220 4.099 4.340 -0.034 0.000 0.208 169 L C 2.220 179.186 176.870 0.159 0.000 1.077 169 L CA 1.430 56.405 54.840 0.225 0.000 0.747 169 L CB -0.286 41.826 42.059 0.088 0.000 0.896 169 L HN 0.177 nan 8.230 nan 0.000 0.432 170 K N 0.025 120.476 120.400 0.084 0.000 2.025 170 K HA -0.144 4.155 4.320 -0.034 0.000 0.207 170 K C 2.128 178.745 176.600 0.028 0.000 1.049 170 K CA 1.197 57.515 56.287 0.050 0.000 0.933 170 K CB -0.061 32.458 32.500 0.032 0.000 0.714 170 K HN 0.275 nan 8.250 nan 0.000 0.438 171 K N 0.729 121.136 120.400 0.012 0.000 2.186 171 K HA -0.074 4.225 4.320 -0.034 0.000 0.202 171 K C 2.083 178.634 176.600 -0.080 0.000 1.052 171 K CA 0.807 57.079 56.287 -0.025 0.000 0.965 171 K CB 0.162 32.648 32.500 -0.023 0.000 0.746 171 K HN 0.018 nan 8.250 nan 0.000 0.457 172 K N -0.340 119.975 120.400 -0.142 0.000 2.308 172 K HA 0.016 4.315 4.320 -0.034 0.000 0.197 172 K C 0.462 176.711 176.600 -0.586 0.000 1.049 172 K CA 0.498 56.547 56.287 -0.397 0.000 0.991 172 K CB 0.445 32.616 32.500 -0.548 0.000 0.836 172 K HN 0.020 nan 8.250 nan 0.000 0.500 173 Y N 0.404 120.700 120.300 -0.007 0.000 2.660 173 Y HA 0.190 4.719 4.550 -0.034 0.000 0.254 173 Y C -0.245 175.651 175.900 -0.006 0.000 1.176 173 Y CA -0.408 57.687 58.100 -0.007 0.000 1.195 173 Y CB 0.685 39.139 38.460 -0.010 0.000 1.190 173 Y HN 0.135 nan 8.280 nan 0.000 0.535 174 D N -0.539 119.900 120.400 0.065 0.000 3.076 174 D HA -0.168 4.452 4.640 -0.034 0.000 0.218 174 D C -0.786 175.546 176.300 0.053 0.000 1.156 174 D CA 0.428 54.455 54.000 0.045 0.000 0.921 174 D CB -1.050 39.773 40.800 0.039 0.000 1.113 174 D HN 0.052 nan 8.370 nan 0.000 0.418 175 V N 0.856 120.811 119.914 0.068 0.000 2.546 175 V HA 0.297 4.396 4.120 -0.034 0.000 0.284 175 V C 1.248 177.363 176.094 0.035 0.000 1.050 175 V CA 0.225 62.556 62.300 0.051 0.000 0.981 175 V CB 1.708 33.564 31.823 0.055 0.000 0.990 175 V HN 0.158 nan 8.190 nan 0.000 0.474 176 D N 2.856 123.272 120.400 0.027 0.000 2.458 176 D HA 0.079 4.699 4.640 -0.034 0.000 0.252 176 D C 0.748 177.060 176.300 0.020 0.000 1.221 176 D CA 1.230 55.243 54.000 0.023 0.000 0.985 176 D CB 0.446 41.259 40.800 0.022 0.000 1.050 176 D HN 0.693 nan 8.370 nan 0.000 0.411 177 T N -1.318 113.248 114.554 0.019 0.000 2.906 177 T HA 0.621 4.951 4.350 -0.034 0.000 0.295 177 T C -0.112 174.595 174.700 0.012 0.000 1.075 177 T CA -0.918 61.191 62.100 0.015 0.000 1.005 177 T CB 1.239 70.121 68.868 0.023 0.000 1.136 177 T HN 0.073 nan 8.240 nan 0.000 0.498 178 L N 1.962 123.186 121.223 0.002 0.000 2.350 178 L HA 0.364 4.684 4.340 -0.034 0.000 0.275 178 L C 0.760 177.635 176.870 0.008 0.000 1.099 178 L CA -0.755 54.084 54.840 -0.001 0.000 0.808 178 L CB 0.659 42.708 42.059 -0.016 0.000 1.149 178 L HN 0.765 nan 8.230 nan 0.000 0.442 179 D N 1.831 122.236 120.400 0.008 0.000 2.240 179 D HA 0.090 4.709 4.640 -0.034 0.000 0.206 179 D C 0.275 176.567 176.300 -0.013 0.000 0.963 179 D CA 1.131 55.139 54.000 0.012 0.000 0.863 179 D CB 0.749 41.564 40.800 0.024 0.000 0.973 179 D HN 0.382 nan 8.370 nan 0.000 0.501 180 M N 0.422 120.013 119.600 -0.016 0.000 2.471 180 M HA 0.296 4.755 4.480 -0.034 0.000 0.284 180 M C -2.327 173.967 176.300 -0.009 0.000 1.203 180 M CA -0.516 54.768 55.300 -0.027 0.000 0.915 180 M CB 2.827 35.404 32.600 -0.038 0.000 1.734 180 M HN -0.395 nan 8.290 nan 0.000 0.485 181 V N 3.615 123.532 119.914 0.004 0.000 2.577 181 V HA 0.530 4.630 4.120 -0.034 0.000 0.303 181 V C -1.428 174.691 176.094 0.042 0.000 1.042 181 V CA -0.604 61.692 62.300 -0.008 0.000 0.872 181 V CB 1.838 33.636 31.823 -0.042 0.000 0.998 181 V HN 0.713 nan 8.190 nan 0.000 0.423 182 F N 6.158 126.025 119.950 -0.139 0.000 2.388 182 F HA 0.736 5.243 4.527 -0.034 0.000 0.358 182 F C -0.725 174.926 175.800 -0.249 0.000 1.122 182 F CA -1.174 56.735 58.000 -0.151 0.000 1.056 182 F CB 1.159 40.097 39.000 -0.104 0.000 1.155 182 F HN 0.301 nan 8.300 nan 0.000 0.461 183 L N 6.313 127.026 121.223 -0.850 0.000 2.257 183 L HA 0.361 4.680 4.340 -0.034 0.000 0.290 183 L C -0.221 175.937 176.870 -1.187 0.000 1.044 183 L CA 0.081 54.280 54.840 -1.069 0.000 0.810 183 L CB 1.100 42.348 42.059 -1.350 0.000 1.193 183 L HN 0.564 nan 8.230 nan 0.000 0.425 184 D N 0.318 120.286 120.400 -0.721 0.000 3.120 184 D HA 0.078 4.698 4.640 -0.034 0.000 0.331 184 D C 0.030 176.364 176.300 0.057 0.000 1.595 184 D CA -0.133 53.679 54.000 -0.313 0.000 0.771 184 D CB 0.239 40.751 40.800 -0.480 0.000 1.274 184 D HN 0.550 nan 8.370 nan 0.000 0.503 185 H N -2.081 116.962 119.070 -0.044 0.000 3.560 185 H HA 0.441 4.977 4.556 -0.034 0.000 0.243 185 H C -0.120 175.337 175.328 0.215 0.000 1.654 185 H CA -0.674 55.366 56.048 -0.013 0.000 1.630 185 H CB -0.691 28.984 29.762 -0.144 0.000 1.226 185 H HN -0.123 nan 8.280 nan 0.000 0.907 186 W N 1.820 123.045 121.300 -0.126 0.000 2.264 186 W HA 0.123 4.761 4.660 -0.036 0.000 0.331 186 W C 1.197 177.537 176.519 -0.299 0.000 1.364 186 W CA -0.496 56.739 57.345 -0.184 0.000 1.253 186 W CB 0.144 29.513 29.460 -0.152 0.000 1.215 186 W HN 0.548 nan 8.180 nan 0.000 0.561 187 K N 1.664 122.005 120.400 -0.098 0.000 2.148 187 K HA -0.149 4.150 4.320 -0.034 0.000 0.204 187 K C 1.327 177.714 176.600 -0.356 0.000 1.050 187 K CA 1.484 57.491 56.287 -0.467 0.000 0.942 187 K CB -0.594 31.656 32.500 -0.416 0.000 0.724 187 K HN 0.554 nan 8.250 nan 0.000 0.446 188 D N 0.339 120.639 120.400 -0.166 0.000 2.378 188 D HA -0.143 4.477 4.640 -0.034 0.000 0.222 188 D C 1.012 177.285 176.300 -0.045 0.000 0.980 188 D CA 0.505 54.447 54.000 -0.096 0.000 0.907 188 D CB 0.114 40.868 40.800 -0.077 0.000 0.899 188 D HN -0.014 nan 8.370 nan 0.000 0.527 189 R N -0.662 119.796 120.500 -0.070 0.000 2.362 189 R HA 0.080 4.400 4.340 -0.034 0.000 0.227 189 R C 1.256 177.590 176.300 0.057 0.000 0.905 189 R CA -0.218 55.852 56.100 -0.050 0.000 1.067 189 R CB -0.605 29.605 30.300 -0.151 0.000 1.078 189 R HN 0.217 nan 8.270 nan 0.000 0.516 190 Y N 1.007 121.198 120.300 -0.182 0.000 2.114 190 Y HA -0.185 4.347 4.550 -0.030 0.000 0.284 190 Y C 2.209 178.119 175.900 0.016 0.000 1.143 190 Y CA 0.730 58.734 58.100 -0.159 0.000 1.135 190 Y CB -0.702 37.449 38.460 -0.515 0.000 0.980 190 Y HN -0.042 nan 8.280 nan 0.000 0.499 191 L N 0.581 121.969 121.223 0.274 0.000 2.005 191 L HA -0.051 4.269 4.340 -0.034 0.000 0.207 191 L C -0.749 176.167 176.870 0.076 0.000 1.072 191 L CA 1.867 56.840 54.840 0.222 0.000 0.744 191 L CB -1.871 40.264 42.059 0.126 0.000 0.895 191 L HN -0.009 nan 8.230 nan 0.000 0.433 192 P HA -0.140 nan 4.420 nan 0.000 0.216 192 P C 0.907 178.238 177.300 0.052 0.000 1.153 192 P CA 1.706 64.826 63.100 0.032 0.000 0.858 192 P CB -0.073 31.650 31.700 0.038 0.000 0.789 193 D N -1.830 118.624 120.400 0.091 0.000 2.183 193 D HA -0.071 4.548 4.640 -0.034 0.000 0.203 193 D C 1.857 178.191 176.300 0.057 0.000 0.969 193 D CA 1.165 55.212 54.000 0.079 0.000 0.842 193 D CB -0.867 40.007 40.800 0.125 0.000 0.957 193 D HN 0.125 nan 8.370 nan 0.000 0.484 194 T N 0.925 115.534 114.554 0.092 0.000 2.708 194 T HA -0.063 4.266 4.350 -0.034 0.000 0.266 194 T C 2.174 176.932 174.700 0.097 0.000 1.037 194 T CA 0.594 62.764 62.100 0.117 0.000 1.146 194 T CB -0.208 68.787 68.868 0.212 0.000 0.865 194 T HN 0.132 nan 8.240 nan 0.000 0.435 195 L N 0.319 121.574 121.223 0.054 0.000 2.093 195 L HA -0.034 4.285 4.340 -0.034 0.000 0.208 195 L C 2.409 179.300 176.870 0.035 0.000 1.085 195 L CA 0.647 55.508 54.840 0.035 0.000 0.755 195 L CB -0.491 41.546 42.059 -0.037 0.000 0.904 195 L HN 0.218 nan 8.230 nan 0.000 0.435 196 L N -0.192 121.048 121.223 0.027 0.000 2.056 196 L HA -0.165 4.154 4.340 -0.034 0.000 0.207 196 L C 2.317 179.193 176.870 0.010 0.000 1.078 196 L CA 1.610 56.462 54.840 0.020 0.000 0.749 196 L CB -0.362 41.709 42.059 0.021 0.000 0.901 196 L HN 0.079 nan 8.230 nan 0.000 0.433 197 L N -0.580 120.645 121.223 0.003 0.000 2.042 197 L HA -0.254 4.065 4.340 -0.034 0.000 0.210 197 L C 2.525 179.366 176.870 -0.048 0.000 1.076 197 L CA 1.674 56.500 54.840 -0.023 0.000 0.749 197 L CB -0.626 41.415 42.059 -0.030 0.000 0.893 197 L HN 0.367 nan 8.230 nan 0.000 0.432 198 E N -0.046 120.130 120.200 -0.040 0.000 2.031 198 E HA -0.281 4.049 4.350 -0.034 0.000 0.193 198 E C 2.177 178.773 176.600 -0.006 0.000 0.994 198 E CA 1.241 57.602 56.400 -0.065 0.000 0.800 198 E CB -0.119 29.599 29.700 0.030 0.000 0.752 198 E HN 0.327 nan 8.360 nan 0.000 0.447 199 K N 0.666 121.077 120.400 0.019 0.000 2.063 199 K HA -0.166 4.133 4.320 -0.034 0.000 0.208 199 K C 1.782 178.393 176.600 0.018 0.000 1.048 199 K CA 1.502 57.805 56.287 0.027 0.000 0.928 199 K CB -0.123 32.393 32.500 0.027 0.000 0.713 199 K HN 0.191 nan 8.250 nan 0.000 0.442 200 C N 0.475 119.780 119.300 0.008 0.000 2.539 200 C HA 0.185 4.625 4.460 -0.034 0.000 0.271 200 C C 1.224 176.217 174.990 0.005 0.000 1.412 200 C CA 0.360 59.383 59.018 0.008 0.000 1.729 200 C CB -1.156 26.588 27.740 0.007 0.000 1.739 200 C HN 0.797 nan 8.230 nan 0.000 0.570 201 G N 0.811 109.610 108.800 -0.002 0.000 2.176 201 G HA2 -0.272 3.667 3.960 -0.034 0.000 0.252 201 G HA3 -0.272 3.667 3.960 -0.034 0.000 0.252 201 G C 0.486 175.381 174.900 -0.009 0.000 1.024 201 G CA 0.347 45.448 45.100 0.003 0.000 0.755 201 G HN 0.566 nan 8.290 nan 0.000 0.507 202 L N -0.907 120.295 121.223 -0.034 0.000 2.529 202 L HA 0.368 4.687 4.340 -0.034 0.000 0.223 202 L C 1.405 178.240 176.870 -0.059 0.000 1.113 202 L CA 0.217 55.037 54.840 -0.034 0.000 0.861 202 L CB 0.033 42.073 42.059 -0.032 0.000 1.012 202 L HN 0.246 nan 8.230 nan 0.000 0.461 203 L N 0.597 121.742 121.223 -0.129 0.000 2.325 203 L HA 0.447 4.766 4.340 -0.034 0.000 0.279 203 L C -0.130 176.735 176.870 -0.009 0.000 1.054 203 L CA -0.709 54.012 54.840 -0.198 0.000 0.804 203 L CB 1.224 42.862 42.059 -0.703 0.000 1.200 203 L HN 0.106 nan 8.230 nan 0.000 0.436 204 R N 0.956 121.527 120.500 0.119 0.000 2.930 204 R HA 0.517 4.837 4.340 -0.034 0.000 0.257 204 R C -1.121 175.335 176.300 0.259 0.000 1.107 204 R CA -1.139 55.077 56.100 0.194 0.000 0.999 204 R CB 0.512 30.872 30.300 0.099 0.000 1.209 204 R HN 0.237 nan 8.270 nan 0.000 0.486 205 K N 0.501 120.980 120.400 0.132 0.000 2.436 205 K HA 0.275 4.575 4.320 -0.034 0.000 0.282 205 K C 0.454 177.096 176.600 0.070 0.000 1.044 205 K CA 1.229 57.541 56.287 0.042 0.000 1.028 205 K CB 0.371 32.864 32.500 -0.012 0.000 0.919 205 K HN 0.892 nan 8.250 nan 0.000 0.474 206 G N 2.352 111.196 108.800 0.074 0.000 2.194 206 G HA2 -0.248 3.692 3.960 -0.034 0.000 0.236 206 G HA3 -0.248 3.692 3.960 -0.034 0.000 0.236 206 G C 0.261 175.208 174.900 0.078 0.000 0.987 206 G CA -0.144 45.008 45.100 0.087 0.000 0.635 206 G HN 0.574 nan 8.290 nan 0.000 0.520 207 T N 1.496 116.116 114.554 0.110 0.000 2.871 207 T HA 0.386 4.716 4.350 -0.034 0.000 0.296 207 T C 0.629 175.359 174.700 0.050 0.000 0.998 207 T CA 0.332 62.474 62.100 0.070 0.000 1.162 207 T CB 1.890 70.807 68.868 0.081 0.000 0.947 207 T HN 0.493 nan 8.240 nan 0.000 0.536 208 V N 5.762 125.638 119.914 -0.063 0.000 2.385 208 V HA 0.265 4.364 4.120 -0.034 0.000 0.269 208 V C 0.022 176.119 176.094 0.006 0.000 1.043 208 V CA -0.688 61.544 62.300 -0.114 0.000 0.906 208 V CB 0.745 32.319 31.823 -0.415 0.000 0.995 208 V HN 0.594 nan 8.190 nan 0.000 0.467 209 L N 6.256 127.545 121.223 0.110 0.000 2.289 209 L HA 0.546 4.866 4.340 -0.034 0.000 0.285 209 L C -0.437 176.519 176.870 0.144 0.000 1.049 209 L CA -0.053 54.866 54.840 0.132 0.000 0.804 209 L CB 1.423 43.611 42.059 0.214 0.000 1.195 209 L HN 0.508 nan 8.230 nan 0.000 0.428 210 L N 3.786 125.087 121.223 0.130 0.000 2.343 210 L HA 0.841 5.160 4.340 -0.034 0.000 0.278 210 L C -0.519 176.439 176.870 0.147 0.000 0.996 210 L CA -0.314 54.644 54.840 0.196 0.000 0.831 210 L CB 1.402 43.592 42.059 0.217 0.000 1.232 210 L HN 0.649 nan 8.230 nan 0.000 0.413 211 A N 3.525 126.422 122.820 0.130 0.000 2.287 211 A HA 0.591 4.890 4.320 -0.034 0.000 0.317 211 A C -0.758 176.907 177.584 0.135 0.000 1.220 211 A CA -0.603 51.416 52.037 -0.030 0.000 0.835 211 A CB 0.606 19.631 19.000 0.042 0.000 1.180 211 A HN 0.689 nan 8.150 nan 0.000 0.500 212 D N 1.191 121.608 120.400 0.029 0.000 2.329 212 D HA 0.280 4.900 4.640 -0.034 0.000 0.246 212 D C 0.293 176.716 176.300 0.205 0.000 1.111 212 D CA 0.647 54.746 54.000 0.166 0.000 0.941 212 D CB 0.237 41.107 40.800 0.116 0.000 1.169 212 D HN 0.637 nan 8.370 nan 0.000 0.441 213 N N 0.059 118.853 118.700 0.157 0.000 2.780 213 N HA -0.207 4.512 4.740 -0.034 0.000 0.248 213 N C 0.835 176.387 175.510 0.070 0.000 1.102 213 N CA 0.604 53.714 53.050 0.100 0.000 0.697 213 N CB -1.416 37.111 38.487 0.067 0.000 1.028 213 N HN 0.247 nan 8.380 nan 0.000 0.554 214 V N -3.095 116.903 119.914 0.141 0.000 3.217 214 V HA 0.001 4.100 4.120 -0.034 0.000 0.264 214 V C 1.639 177.791 176.094 0.096 0.000 1.135 214 V CA 1.065 63.452 62.300 0.145 0.000 1.142 214 V CB -0.212 31.771 31.823 0.266 0.000 0.754 214 V HN 0.351 nan 8.190 nan 0.000 0.484 215 I N 0.098 120.724 120.570 0.093 0.000 2.685 215 I HA 0.322 4.471 4.170 -0.034 0.000 0.251 215 I C 0.896 177.024 176.117 0.018 0.000 1.102 215 I CA 1.100 62.429 61.300 0.048 0.000 1.442 215 I CB 0.505 38.541 38.000 0.059 0.000 1.194 215 I HN 0.293 nan 8.210 nan 0.000 0.448 216 V N 2.806 122.736 119.914 0.027 0.000 2.569 216 V HA 0.370 4.469 4.120 -0.034 0.000 0.301 216 V C -2.086 174.022 176.094 0.024 0.000 1.044 216 V CA -1.444 60.863 62.300 0.012 0.000 0.874 216 V CB 2.343 34.173 31.823 0.012 0.000 1.002 216 V HN -0.084 nan 8.190 nan 0.000 0.424 217 P HA 0.214 nan 4.420 nan 0.000 0.226 217 P C 0.557 177.825 177.300 -0.053 0.000 1.153 217 P CA 1.560 64.639 63.100 -0.035 0.000 0.777 217 P CB -0.168 31.502 31.700 -0.049 0.000 0.794 218 G N -0.957 107.808 108.800 -0.059 0.000 2.650 218 G HA2 0.074 4.013 3.960 -0.034 0.000 0.686 218 G HA3 0.074 4.013 3.960 -0.034 0.000 0.686 218 G C -0.301 174.518 174.900 -0.133 0.000 1.205 218 G CA -0.324 44.738 45.100 -0.064 0.000 0.781 218 G HN 0.184 nan 8.290 nan 0.000 0.648 219 T N -1.140 113.353 114.554 -0.102 0.000 3.734 219 T HA 0.629 4.958 4.350 -0.034 0.000 0.238 219 T C -1.075 173.638 174.700 0.022 0.000 1.205 219 T CA -0.097 61.920 62.100 -0.137 0.000 1.606 219 T CB 1.924 70.634 68.868 -0.264 0.000 0.832 219 T HN 0.461 nan 8.240 nan 0.000 0.655 220 P HA -0.114 nan 4.420 nan 0.000 0.217 220 P C 1.230 178.559 177.300 0.049 0.000 1.150 220 P CA 1.396 64.508 63.100 0.020 0.000 0.832 220 P CB 0.222 31.918 31.700 -0.007 0.000 0.787 221 D N -0.075 120.359 120.400 0.056 0.000 2.097 221 D HA -0.212 4.408 4.640 -0.034 0.000 0.197 221 D C 2.071 178.451 176.300 0.133 0.000 0.984 221 D CA 0.802 54.847 54.000 0.075 0.000 0.826 221 D CB -1.523 39.306 40.800 0.047 0.000 0.973 221 D HN 0.142 nan 8.370 nan 0.000 0.460 222 F N 0.891 120.855 119.950 0.024 0.000 2.065 222 F HA -0.193 4.311 4.527 -0.039 0.000 0.298 222 F C 2.228 178.077 175.800 0.082 0.000 1.112 222 F CA 1.273 59.312 58.000 0.066 0.000 1.212 222 F CB -0.424 38.631 39.000 0.092 0.000 0.975 222 F HN -0.013 nan 8.300 nan 0.000 0.476 223 L N 0.652 121.934 121.223 0.098 0.000 2.046 223 L HA -0.062 4.257 4.340 -0.034 0.000 0.208 223 L C 2.592 179.404 176.870 -0.097 0.000 1.077 223 L CA 2.026 56.847 54.840 -0.032 0.000 0.747 223 L CB -1.473 40.639 42.059 0.089 0.000 0.896 223 L HN 0.251 nan 8.230 nan 0.000 0.432 224 A N -1.733 121.070 122.820 -0.028 0.000 1.902 224 A HA -0.299 4.001 4.320 -0.034 0.000 0.217 224 A C 2.296 179.853 177.584 -0.045 0.000 1.181 224 A CA 1.876 53.897 52.037 -0.028 0.000 0.623 224 A CB -1.100 17.907 19.000 0.010 0.000 0.818 224 A HN 0.572 nan 8.150 nan 0.000 0.443 225 Y N 1.050 121.264 120.300 -0.144 0.000 2.114 225 Y HA -0.211 4.315 4.550 -0.040 0.000 0.284 225 Y C 2.565 178.346 175.900 -0.199 0.000 1.143 225 Y CA 2.524 60.538 58.100 -0.144 0.000 1.135 225 Y CB -0.381 37.999 38.460 -0.134 0.000 0.980 225 Y HN 0.199 nan 8.280 nan 0.000 0.499 226 V N -0.855 118.826 119.914 -0.389 0.000 2.427 226 V HA -0.208 3.892 4.120 -0.034 0.000 0.248 226 V C 2.208 178.149 176.094 -0.256 0.000 1.051 226 V CA 2.023 64.024 62.300 -0.498 0.000 1.048 226 V CB -0.854 30.463 31.823 -0.845 0.000 0.666 226 V HN 0.317 nan 8.190 nan 0.000 0.456 227 R N 1.223 121.596 120.500 -0.211 0.000 2.092 227 R HA 0.018 4.338 4.340 -0.034 0.000 0.231 227 R C 2.429 178.663 176.300 -0.110 0.000 1.119 227 R CA 1.472 57.504 56.100 -0.115 0.000 0.970 227 R CB -0.786 29.460 30.300 -0.090 0.000 0.864 227 R HN 0.639 nan 8.270 nan 0.000 0.440 228 G N -0.174 108.532 108.800 -0.156 0.000 2.712 228 G HA2 -0.109 3.831 3.960 -0.034 0.000 0.212 228 G HA3 -0.109 3.831 3.960 -0.034 0.000 0.212 228 G C 0.333 175.128 174.900 -0.175 0.000 1.142 228 G CA -0.108 44.904 45.100 -0.146 0.000 0.789 228 G HN 0.197 nan 8.290 nan 0.000 0.535 229 S N 0.163 115.722 115.700 -0.235 0.000 2.525 229 S HA 0.349 4.798 4.470 -0.034 0.000 0.278 229 S C 1.711 176.272 174.600 -0.066 0.000 1.234 229 S CA 0.272 58.351 58.200 -0.202 0.000 1.058 229 S CB 1.355 64.383 63.200 -0.287 0.000 0.983 229 S HN 0.313 nan 8.310 nan 0.000 0.495 230 S N 3.447 119.104 115.700 -0.071 0.000 2.555 230 S HA -0.015 4.435 4.470 -0.034 0.000 0.230 230 S C 1.340 175.866 174.600 -0.124 0.000 0.978 230 S CA 0.635 58.791 58.200 -0.072 0.000 0.934 230 S CB -0.259 62.900 63.200 -0.070 0.000 0.766 230 S HN 0.575 nan 8.310 nan 0.000 0.533 231 S N 0.597 116.208 115.700 -0.149 0.000 2.603 231 S HA 0.359 4.809 4.470 -0.034 0.000 0.220 231 S C -0.433 173.760 174.600 -0.679 0.000 0.967 231 S CA 0.014 57.965 58.200 -0.415 0.000 0.920 231 S CB -0.252 62.735 63.200 -0.354 0.000 0.773 231 S HN 0.586 nan 8.310 nan 0.000 0.529 232 F N 1.034 120.958 119.950 -0.044 0.000 2.561 232 F HA 0.477 4.986 4.527 -0.029 0.000 0.313 232 F C -0.207 175.581 175.800 -0.020 0.000 1.126 232 F CA -1.240 56.763 58.000 0.006 0.000 0.918 232 F CB 1.559 40.571 39.000 0.020 0.000 1.199 232 F HN -0.202 nan 8.300 nan 0.000 0.444 233 E N 2.507 122.804 120.200 0.162 0.000 2.109 233 E HA 0.552 4.881 4.350 -0.034 0.000 0.278 233 E C -1.499 175.186 176.600 0.142 0.000 0.954 233 E CA -0.183 56.282 56.400 0.109 0.000 0.779 233 E CB 0.747 30.490 29.700 0.072 0.000 1.093 233 E HN 0.642 nan 8.360 nan 0.000 0.401 234 C N 3.382 122.746 119.300 0.106 0.000 2.435 234 C HA 0.769 5.208 4.460 -0.034 0.000 0.333 234 C C -0.452 174.586 174.990 0.079 0.000 1.202 234 C CA -0.601 58.481 59.018 0.106 0.000 1.830 234 C CB 1.485 29.263 27.740 0.063 0.000 2.326 234 C HN 0.771 nan 8.230 nan 0.000 0.507 235 T N 0.651 115.261 114.554 0.093 0.000 2.916 235 T HA 0.369 4.698 4.350 -0.034 0.000 0.298 235 T C -1.239 173.418 174.700 -0.072 0.000 1.031 235 T CA -0.297 61.786 62.100 -0.029 0.000 0.993 235 T CB 1.089 69.933 68.868 -0.040 0.000 1.045 235 T HN 0.744 nan 8.240 nan 0.000 0.454 236 H N 1.528 120.429 119.070 -0.282 0.000 2.476 236 H HA 0.514 5.066 4.556 -0.006 0.000 0.328 236 H C -1.549 173.528 175.328 -0.417 0.000 1.073 236 H CA -0.734 55.193 56.048 -0.201 0.000 1.229 236 H CB 0.437 30.147 29.762 -0.086 0.000 1.432 236 H HN 0.575 nan 8.280 nan 0.000 0.477 237 Y N 2.933 122.912 120.300 -0.536 0.000 2.587 237 Y HA 0.235 4.766 4.550 -0.031 0.000 0.328 237 Y C 0.439 176.049 175.900 -0.484 0.000 0.980 237 Y CA -0.631 57.265 58.100 -0.340 0.000 1.272 237 Y CB 1.176 39.551 38.460 -0.142 0.000 1.094 237 Y HN 0.527 nan 8.280 nan 0.000 0.503 238 S N 2.237 117.789 115.700 -0.246 0.000 2.549 238 S HA 0.544 4.993 4.470 -0.034 0.000 0.279 238 S C 0.238 174.768 174.600 -0.116 0.000 1.321 238 S CA 0.185 58.306 58.200 -0.131 0.000 1.054 238 S CB 0.753 63.951 63.200 -0.003 0.000 0.899 238 S HN 0.754 nan 8.310 nan 0.000 0.497 239 S N 2.839 118.414 115.700 -0.208 0.000 3.888 239 S HA 0.658 5.107 4.470 -0.034 0.000 0.307 239 S C -2.152 172.057 174.600 -0.652 0.000 1.122 239 S CA -0.513 57.547 58.200 -0.233 0.000 1.197 239 S CB -0.030 63.160 63.200 -0.017 0.000 1.533 239 S HN 0.691 nan 8.310 nan 0.000 0.696 240 Y N 0.785 121.113 120.300 0.046 0.000 2.477 240 Y HA 0.603 5.137 4.550 -0.027 0.000 0.347 240 Y C -0.347 175.575 175.900 0.036 0.000 0.981 240 Y CA -0.850 57.277 58.100 0.044 0.000 1.033 240 Y CB 1.328 39.811 38.460 0.038 0.000 1.245 240 Y HN 0.601 nan 8.280 nan 0.000 0.455 241 L N 4.601 125.924 121.223 0.167 0.000 2.543 241 L HA 0.024 4.343 4.340 -0.034 0.000 0.285 241 L C 0.478 177.420 176.870 0.119 0.000 1.236 241 L CA -0.269 54.659 54.840 0.147 0.000 0.871 241 L CB 0.262 42.420 42.059 0.165 0.000 1.121 241 L HN 0.647 nan 8.230 nan 0.000 0.501 242 E N 4.832 125.028 120.200 -0.006 0.000 2.652 242 E HA -0.194 4.136 4.350 -0.034 0.000 0.255 242 E C -0.332 176.173 176.600 -0.158 0.000 0.952 242 E CA 0.146 56.301 56.400 -0.409 0.000 0.947 242 E CB -0.359 28.875 29.700 -0.778 0.000 0.912 242 E HN 0.681 nan 8.360 nan 0.000 0.489 243 Y N -0.830 119.561 120.300 0.152 0.000 4.798 243 Y HA -0.278 4.252 4.550 -0.032 0.000 0.237 243 Y C 0.302 176.324 175.900 0.203 0.000 1.017 243 Y CA 1.117 59.313 58.100 0.160 0.000 2.010 243 Y CB -2.402 36.147 38.460 0.148 0.000 1.582 243 Y HN 0.578 nan 8.280 nan 0.000 0.621 244 M N -0.522 119.234 119.600 0.260 0.000 2.531 244 M HA 0.300 4.759 4.480 -0.034 0.000 0.286 244 M C 0.145 176.529 176.300 0.138 0.000 1.232 244 M CA -0.903 54.508 55.300 0.184 0.000 0.877 244 M CB 2.611 35.310 32.600 0.164 0.000 1.726 244 M HN 0.027 nan 8.290 nan 0.000 0.463 245 K N 2.443 122.892 120.400 0.083 0.000 2.502 245 K HA 0.452 4.752 4.320 -0.034 0.000 0.244 245 K C -1.727 174.967 176.600 0.157 0.000 1.249 245 K CA -0.040 56.283 56.287 0.060 0.000 1.193 245 K CB -0.035 32.458 32.500 -0.012 0.000 1.674 245 K HN 0.492 nan 8.250 nan 0.000 0.302 246 V N 2.890 122.961 119.914 0.261 0.000 2.623 246 V HA 0.174 4.273 4.120 -0.034 0.000 0.304 246 V C -0.194 176.035 176.094 0.225 0.000 1.054 246 V CA -1.111 61.306 62.300 0.196 0.000 0.882 246 V CB 1.933 33.815 31.823 0.098 0.000 1.002 246 V HN 0.123 nan 8.190 nan 0.000 0.424 247 V N 4.162 124.134 119.914 0.098 0.000 2.585 247 V HA 0.235 4.334 4.120 -0.034 0.000 0.296 247 V C 0.114 176.167 176.094 -0.067 0.000 1.035 247 V CA 0.788 63.008 62.300 -0.133 0.000 1.084 247 V CB 1.184 32.943 31.823 -0.108 0.000 0.953 247 V HN 1.032 nan 8.190 nan 0.000 0.483 248 D N 1.993 122.324 120.400 -0.114 0.000 2.781 248 D HA 0.829 5.449 4.640 -0.034 0.000 0.295 248 D C -0.228 176.073 176.300 0.002 0.000 1.143 248 D CA 0.312 54.309 54.000 -0.006 0.000 1.076 248 D CB 2.257 43.081 40.800 0.040 0.000 1.444 248 D HN 0.795 nan 8.370 nan 0.000 0.567 249 G N -0.473 108.371 108.800 0.075 0.000 2.601 249 G HA2 0.513 4.452 3.960 -0.034 0.000 0.291 249 G HA3 0.513 4.452 3.960 -0.034 0.000 0.291 249 G C -1.711 173.248 174.900 0.100 0.000 1.456 249 G CA -0.667 44.454 45.100 0.035 0.000 0.804 249 G HN 0.409 nan 8.290 nan 0.000 0.499 250 L N 0.174 121.425 121.223 0.047 0.000 2.322 250 L HA 0.681 5.000 4.340 -0.034 0.000 0.279 250 L C -0.222 176.785 176.870 0.228 0.000 1.036 250 L CA -0.904 54.039 54.840 0.171 0.000 0.807 250 L CB 2.039 44.197 42.059 0.166 0.000 1.226 250 L HN 0.553 nan 8.230 nan 0.000 0.433 251 E N 2.539 122.935 120.200 0.326 0.000 2.158 251 E HA 0.257 4.587 4.350 -0.034 0.000 0.271 251 E C -1.022 175.790 176.600 0.354 0.000 0.911 251 E CA -0.588 56.037 56.400 0.375 0.000 0.767 251 E CB 1.494 31.442 29.700 0.412 0.000 1.120 251 E HN 0.303 nan 8.360 nan 0.000 0.405 252 K N 2.595 123.219 120.400 0.374 0.000 2.213 252 K HA 0.704 5.003 4.320 -0.034 0.000 0.270 252 K C -1.484 175.271 176.600 0.258 0.000 1.002 252 K CA -0.645 55.830 56.287 0.313 0.000 0.868 252 K CB 1.077 33.813 32.500 0.393 0.000 1.093 252 K HN 0.483 nan 8.250 nan 0.000 0.454 253 A N 6.311 129.277 122.820 0.243 0.000 2.363 253 A HA 0.402 4.702 4.320 -0.034 0.000 0.296 253 A C -0.836 176.959 177.584 0.352 0.000 1.237 253 A CA -0.848 51.353 52.037 0.272 0.000 0.773 253 A CB 0.478 19.577 19.000 0.166 0.000 1.153 253 A HN 0.609 nan 8.150 nan 0.000 0.473 254 I N 2.938 123.682 120.570 0.290 0.000 2.312 254 I HA 0.106 4.255 4.170 -0.034 0.000 0.291 254 I C -0.022 176.223 176.117 0.214 0.000 1.031 254 I CA -0.389 61.039 61.300 0.213 0.000 1.293 254 I CB 0.310 38.391 38.000 0.135 0.000 1.403 254 I HN 0.691 nan 8.210 nan 0.000 0.484 255 Y N 6.797 127.115 120.300 0.030 0.000 2.511 255 Y HA 0.019 4.547 4.550 -0.037 0.000 0.332 255 Y C 1.113 176.902 175.900 -0.185 0.000 1.177 255 Y CA 0.446 58.398 58.100 -0.246 0.000 1.422 255 Y CB 0.721 39.082 38.460 -0.164 0.000 1.271 255 Y HN 0.492 nan 8.280 nan 0.000 0.550 256 Q N 4.617 123.942 119.800 -0.792 0.000 2.219 256 Q HA 0.300 4.619 4.340 -0.034 0.000 0.209 256 Q C 0.600 176.191 176.000 -0.682 0.000 0.854 256 Q CA 0.508 55.982 55.803 -0.549 0.000 0.960 256 Q CB 0.478 28.985 28.738 -0.384 0.000 1.116 256 Q HN 0.997 nan 8.270 nan 0.000 0.500 257 G N 2.552 110.584 108.800 -1.281 0.000 2.707 257 G HA2 -0.147 3.792 3.960 -0.034 0.000 0.686 257 G HA3 -0.147 3.792 3.960 -0.034 0.000 0.686 257 G C -2.819 171.721 174.900 -0.599 0.000 1.315 257 G CA -0.929 43.738 45.100 -0.722 0.000 0.832 257 G HN 0.018 nan 8.290 nan 0.000 0.573 258 P HA 0.000 nan 4.420 nan 0.000 0.216 258 P CA 0.000 63.090 63.100 -0.018 0.000 0.800 258 P CB 0.000 31.738 31.700 0.064 0.000 0.726