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 2pt6_1_C DATA FIRST_RESID 41 DATA SEQUENCE KKWFSEFSIM WPGQAFSLKI KKILYETKSK YQNVLVFEST TYGKVLVLDG DATA SEQUENCE VIQLTEKDEF AYHEMMTHVP MTVSKEPKNV LVVGGGDGGI IRELCKYKSV DATA SEQUENCE ENIDICEIDE TVIEVSKIYF KNISCGYEDK RVNVFIEDAS KFLENVTNTY DATA SEQUENCE DVIIVDSSDP IGPAETLFNQ NFYEKIYNAL KPNGYCVAQC ESLWIHVGTI DATA SEQUENCE KNMIGYAKKL FKKVEYANIS IPTYPCGCIG ILCCSKTDTG LTKPNKKLES DATA SEQUENCE KEFADLKYYN YENHSAAFKL PAFLLKEIEN I 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 41 K HA 0.000 nan 4.320 nan 0.000 0.191 41 K C 0.000 176.612 176.600 0.019 0.000 0.988 41 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 41 K CB 0.000 32.434 32.500 -0.111 0.000 1.064 42 K N 0.129 120.492 120.400 -0.061 0.000 2.435 42 K HA 0.521 4.840 4.320 -0.002 0.000 0.251 42 K C -2.066 174.468 176.600 -0.109 0.000 0.954 42 K CA -0.476 55.819 56.287 0.013 0.000 0.820 42 K CB 1.054 33.541 32.500 -0.020 0.000 1.292 42 K HN 0.362 nan 8.250 nan 0.000 0.436 43 W N 3.343 124.593 121.300 -0.083 0.000 2.632 43 W HA 0.421 5.080 4.660 -0.001 0.000 0.328 43 W C -0.839 175.606 176.519 -0.123 0.000 1.044 43 W CA -0.564 56.717 57.345 -0.106 0.000 1.225 43 W CB 0.997 30.393 29.460 -0.107 0.000 1.396 43 W HN 0.363 nan 8.180 nan 0.000 0.499 44 F N 3.287 123.165 119.950 -0.120 0.000 2.411 44 F HA 0.596 5.122 4.527 -0.001 0.000 0.350 44 F C 0.027 175.804 175.800 -0.038 0.000 1.114 44 F CA -0.136 57.772 58.000 -0.153 0.000 1.135 44 F CB 0.677 39.449 39.000 -0.379 0.000 1.120 44 F HN 0.077 nan 8.300 nan 0.000 0.495 45 S N 5.237 120.393 115.700 -0.906 0.000 2.478 45 S HA 0.192 4.661 4.470 -0.002 0.000 0.312 45 S C -0.582 173.320 174.600 -1.163 0.000 1.094 45 S CA -0.789 56.889 58.200 -0.871 0.000 1.081 45 S CB 1.306 64.094 63.200 -0.687 0.000 1.007 45 S HN 0.724 nan 8.310 nan 0.000 0.475 46 E N 3.483 123.235 120.200 -0.746 0.000 1.932 46 E HA 0.218 4.567 4.350 -0.002 0.000 0.259 46 E C -1.216 175.350 176.600 -0.057 0.000 1.099 46 E CA -0.310 55.945 56.400 -0.241 0.000 0.970 46 E CB 0.079 29.921 29.700 0.236 0.000 1.143 46 E HN 0.402 nan 8.360 nan 0.000 0.441 47 F N 1.395 121.401 119.950 0.093 0.000 2.384 47 F HA 0.368 4.894 4.527 -0.002 0.000 0.338 47 F C 0.761 176.533 175.800 -0.048 0.000 1.103 47 F CA -0.339 57.706 58.000 0.075 0.000 1.157 47 F CB 1.822 40.808 39.000 -0.023 0.000 1.167 47 F HN 0.122 nan 8.300 nan 0.000 0.529 48 S N 2.218 117.841 115.700 -0.129 0.000 2.543 48 S HA 0.349 4.818 4.470 -0.002 0.000 0.274 48 S C 0.536 174.831 174.600 -0.508 0.000 1.149 48 S CA -0.830 57.046 58.200 -0.541 0.000 0.866 48 S CB 0.752 63.142 63.200 -1.349 0.000 1.111 48 S HN 0.665 nan 8.310 nan 0.000 0.457 49 I N 1.763 122.124 120.570 -0.348 0.000 2.700 49 I HA -0.025 4.144 4.170 -0.002 0.000 0.261 49 I C 1.654 177.623 176.117 -0.247 0.000 1.219 49 I CA 1.213 62.376 61.300 -0.228 0.000 1.463 49 I CB -0.366 37.544 38.000 -0.149 0.000 1.092 49 I HN 0.587 nan 8.210 nan 0.000 0.452 50 M N 0.417 119.739 119.600 -0.463 0.000 2.506 50 M HA 0.050 4.528 4.480 -0.002 0.000 0.260 50 M C -0.189 176.201 176.300 0.149 0.000 1.104 50 M CA 1.103 56.255 55.300 -0.248 0.000 1.112 50 M CB -0.069 32.285 32.600 -0.411 0.000 1.401 50 M HN 0.560 nan 8.290 nan 0.000 0.473 51 W N 0.232 121.619 121.300 0.145 0.000 1.949 51 W HA 0.491 5.149 4.660 -0.002 0.000 0.299 51 W C -3.081 173.483 176.519 0.074 0.000 0.959 51 W CA -2.490 54.912 57.345 0.095 0.000 1.665 51 W CB -0.917 28.590 29.460 0.079 0.000 1.829 51 W HN -0.263 nan 8.180 nan 0.000 0.375 52 P HA 0.225 nan 4.420 nan 0.000 0.271 52 P C 1.081 178.449 177.300 0.114 0.000 1.216 52 P CA 1.159 64.305 63.100 0.076 0.000 0.771 52 P CB 1.448 33.168 31.700 0.034 0.000 0.864 53 G N 1.678 110.547 108.800 0.114 0.000 2.159 53 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.256 53 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.256 53 G C -0.085 174.893 174.900 0.131 0.000 0.977 53 G CA 0.497 45.659 45.100 0.102 0.000 0.652 53 G HN 0.892 nan 8.290 nan 0.000 0.531 54 Q N -1.375 118.546 119.800 0.201 0.000 2.456 54 Q HA 0.843 5.182 4.340 -0.002 0.000 0.283 54 Q C -0.793 175.351 176.000 0.240 0.000 1.084 54 Q CA -0.645 55.266 55.803 0.181 0.000 0.801 54 Q CB 2.363 31.183 28.738 0.138 0.000 1.434 54 Q HN 1.625 nan 8.270 nan 0.000 0.419 55 A N 1.573 124.458 122.820 0.108 0.000 2.532 55 A HA 0.606 4.924 4.320 -0.002 0.000 0.296 55 A C -2.155 175.418 177.584 -0.020 0.000 1.058 55 A CA -0.591 51.431 52.037 -0.024 0.000 0.729 55 A CB 1.346 20.098 19.000 -0.413 0.000 1.285 55 A HN 0.660 nan 8.150 nan 0.000 0.396 56 F N 2.104 121.949 119.950 -0.176 0.000 2.422 56 F HA 0.762 5.287 4.527 -0.002 0.000 0.333 56 F C 0.146 175.868 175.800 -0.129 0.000 1.095 56 F CA -0.177 57.742 58.000 -0.135 0.000 1.038 56 F CB 1.847 40.770 39.000 -0.128 0.000 1.156 56 F HN 0.466 nan 8.300 nan 0.000 0.483 57 S N 5.516 120.809 115.700 -0.678 0.000 2.536 57 S HA 0.757 5.226 4.470 -0.002 0.000 0.298 57 S C -1.142 173.205 174.600 -0.422 0.000 1.083 57 S CA -0.721 57.245 58.200 -0.390 0.000 0.995 57 S CB 1.733 64.836 63.200 -0.162 0.000 1.058 57 S HN 0.582 nan 8.310 nan 0.000 0.488 58 L N 1.943 123.152 121.223 -0.024 0.000 2.386 58 L HA 0.524 4.863 4.340 -0.002 0.000 0.271 58 L C -0.216 176.562 176.870 -0.153 0.000 0.993 58 L CA -0.766 54.053 54.840 -0.036 0.000 0.819 58 L CB 1.991 44.120 42.059 0.117 0.000 1.294 58 L HN 0.514 nan 8.230 nan 0.000 0.414 59 K N 3.001 122.992 120.400 -0.682 0.000 2.368 59 K HA 0.392 4.711 4.320 -0.002 0.000 0.282 59 K C -0.674 175.662 176.600 -0.440 0.000 1.035 59 K CA -0.274 55.329 56.287 -1.140 0.000 0.973 59 K CB 0.615 32.280 32.500 -1.390 0.000 0.957 59 K HN 0.447 nan 8.250 nan 0.000 0.474 60 I N 5.232 125.554 120.570 -0.413 0.000 2.325 60 I HA 0.048 4.217 4.170 -0.002 0.000 0.291 60 I C 1.255 177.299 176.117 -0.120 0.000 1.019 60 I CA -0.188 60.985 61.300 -0.212 0.000 1.302 60 I CB 1.472 39.268 38.000 -0.340 0.000 1.401 60 I HN 0.758 nan 8.210 nan 0.000 0.485 61 K N 6.510 126.908 120.400 -0.003 0.000 2.005 61 K HA 0.035 4.354 4.320 -0.002 0.000 0.206 61 K C 0.109 176.711 176.600 0.003 0.000 1.044 61 K CA 1.081 57.362 56.287 -0.009 0.000 0.942 61 K CB 0.369 32.879 32.500 0.016 0.000 0.727 61 K HN 0.681 nan 8.250 nan 0.000 0.439 62 K N -0.137 120.289 120.400 0.044 0.000 2.546 62 K HA 0.297 4.616 4.320 -0.002 0.000 0.264 62 K C -1.075 175.568 176.600 0.071 0.000 0.937 62 K CA -0.714 55.593 56.287 0.033 0.000 0.833 62 K CB 1.392 33.906 32.500 0.024 0.000 1.378 62 K HN -0.093 nan 8.250 nan 0.000 0.432 63 I N 3.784 124.378 120.570 0.040 0.000 2.471 63 I HA 0.005 4.174 4.170 -0.002 0.000 0.286 63 I C 0.898 177.032 176.117 0.028 0.000 1.079 63 I CA -0.350 60.982 61.300 0.054 0.000 1.398 63 I CB 0.496 38.506 38.000 0.015 0.000 1.403 63 I HN 0.585 nan 8.210 nan 0.000 0.530 64 L N 6.402 127.619 121.223 -0.011 0.000 2.362 64 L HA 0.183 4.521 4.340 -0.002 0.000 0.204 64 L C -0.232 176.638 176.870 0.001 0.000 1.060 64 L CA 0.287 55.075 54.840 -0.085 0.000 0.827 64 L CB 0.164 42.002 42.059 -0.368 0.000 1.027 64 L HN 0.511 nan 8.230 nan 0.000 0.474 65 Y N 0.234 120.423 120.300 -0.185 0.000 2.480 65 Y HA 0.401 4.950 4.550 -0.002 0.000 0.329 65 Y C -1.423 174.469 175.900 -0.013 0.000 1.127 65 Y CA -1.084 56.972 58.100 -0.074 0.000 1.037 65 Y CB 1.620 40.024 38.460 -0.093 0.000 1.320 65 Y HN -0.060 nan 8.280 nan 0.000 0.446 66 E N 3.516 123.390 120.200 -0.543 0.000 2.290 66 E HA 0.536 4.884 4.350 -0.002 0.000 0.274 66 E C -1.488 174.811 176.600 -0.501 0.000 0.889 66 E CA -0.834 55.355 56.400 -0.351 0.000 0.760 66 E CB 2.673 32.280 29.700 -0.156 0.000 1.206 66 E HN 0.581 nan 8.360 nan 0.000 0.419 67 T N 1.293 115.681 114.554 -0.277 0.000 2.769 67 T HA 0.308 4.657 4.350 -0.002 0.000 0.306 67 T C -1.788 172.904 174.700 -0.013 0.000 1.400 67 T CA -0.719 61.288 62.100 -0.155 0.000 1.007 67 T CB 1.612 70.402 68.868 -0.129 0.000 1.392 67 T HN 0.292 nan 8.240 nan 0.000 0.500 68 K N 2.220 122.624 120.400 0.006 0.000 2.316 68 K HA 0.578 4.896 4.320 -0.002 0.000 0.267 68 K C 0.416 177.045 176.600 0.048 0.000 1.025 68 K CA -0.566 55.740 56.287 0.032 0.000 0.896 68 K CB 0.811 33.319 32.500 0.014 0.000 1.124 68 K HN 0.703 nan 8.250 nan 0.000 0.451 69 S N 2.961 118.708 115.700 0.078 0.000 2.632 69 S HA 0.166 4.635 4.470 -0.002 0.000 0.267 69 S C 0.936 175.546 174.600 0.017 0.000 1.193 69 S CA -0.439 57.812 58.200 0.085 0.000 1.003 69 S CB 0.847 64.137 63.200 0.150 0.000 1.073 69 S HN 0.639 nan 8.310 nan 0.000 0.553 70 K N -0.484 119.892 120.400 -0.040 0.000 2.211 70 K HA -0.099 4.220 4.320 -0.002 0.000 0.204 70 K C 1.072 177.412 176.600 -0.433 0.000 1.047 70 K CA 1.694 57.809 56.287 -0.286 0.000 0.935 70 K CB -0.377 31.832 32.500 -0.486 0.000 0.728 70 K HN 0.663 nan 8.250 nan 0.000 0.452 71 Y N 0.063 120.387 120.300 0.041 0.000 2.589 71 Y HA 0.111 4.660 4.550 -0.002 0.000 0.271 71 Y C 0.686 176.610 175.900 0.041 0.000 1.107 71 Y CA -0.473 57.650 58.100 0.038 0.000 1.273 71 Y CB 0.754 39.237 38.460 0.038 0.000 1.266 71 Y HN 0.007 nan 8.280 nan 0.000 0.504 72 Q N -0.208 119.702 119.800 0.184 0.000 2.522 72 Q HA 0.331 4.670 4.340 -0.002 0.000 0.285 72 Q C -1.783 174.283 176.000 0.109 0.000 0.982 72 Q CA -0.945 54.939 55.803 0.135 0.000 0.805 72 Q CB 1.231 30.053 28.738 0.140 0.000 1.457 72 Q HN 0.141 nan 8.270 nan 0.000 0.394 73 N N 0.209 118.967 118.700 0.095 0.000 2.470 73 N HA 0.363 5.101 4.740 -0.002 0.000 0.268 73 N C -1.071 174.502 175.510 0.105 0.000 1.136 73 N CA -0.271 52.831 53.050 0.088 0.000 0.961 73 N CB 1.419 39.955 38.487 0.083 0.000 1.067 73 N HN 0.262 nan 8.380 nan 0.000 0.468 74 V N 3.374 123.352 119.914 0.107 0.000 2.384 74 V HA 0.413 4.532 4.120 -0.002 0.000 0.287 74 V C -0.495 175.672 176.094 0.122 0.000 1.020 74 V CA -0.734 61.649 62.300 0.140 0.000 0.850 74 V CB 1.159 33.110 31.823 0.213 0.000 0.987 74 V HN 0.437 nan 8.190 nan 0.000 0.436 75 L N 6.732 128.026 121.223 0.118 0.000 2.385 75 L HA 0.831 5.170 4.340 -0.002 0.000 0.273 75 L C -0.882 176.058 176.870 0.115 0.000 0.990 75 L CA -0.129 54.775 54.840 0.107 0.000 0.821 75 L CB 2.127 44.240 42.059 0.090 0.000 1.279 75 L HN 0.403 nan 8.230 nan 0.000 0.412 76 V N 5.870 125.851 119.914 0.110 0.000 2.487 76 V HA 0.643 4.762 4.120 -0.002 0.000 0.298 76 V C -0.565 175.543 176.094 0.023 0.000 1.028 76 V CA -0.400 61.907 62.300 0.010 0.000 0.860 76 V CB 1.219 32.951 31.823 -0.153 0.000 0.991 76 V HN 0.719 nan 8.190 nan 0.000 0.427 77 F N 0.930 120.816 119.950 -0.108 0.000 2.613 77 F HA 0.719 5.245 4.527 -0.002 0.000 0.310 77 F C -0.549 175.200 175.800 -0.084 0.000 1.085 77 F CA -1.137 56.795 58.000 -0.113 0.000 0.945 77 F CB 1.719 40.658 39.000 -0.102 0.000 1.298 77 F HN 0.487 nan 8.300 nan 0.000 0.455 78 E N 2.155 122.416 120.200 0.102 0.000 2.194 78 E HA 0.408 4.757 4.350 -0.002 0.000 0.284 78 E C -0.678 176.060 176.600 0.231 0.000 1.035 78 E CA -0.485 55.943 56.400 0.047 0.000 0.836 78 E CB 1.127 30.837 29.700 0.018 0.000 1.070 78 E HN 0.825 nan 8.360 nan 0.000 0.401 79 S N 2.143 117.930 115.700 0.144 0.000 2.687 79 S HA 0.139 4.608 4.470 -0.002 0.000 0.283 79 S C 1.237 175.902 174.600 0.108 0.000 1.170 79 S CA -0.054 58.288 58.200 0.237 0.000 1.008 79 S CB 1.530 64.876 63.200 0.244 0.000 1.026 79 S HN 0.641 nan 8.310 nan 0.000 0.541 80 T N -1.880 112.704 114.554 0.050 0.000 2.904 80 T HA -0.044 4.305 4.350 -0.002 0.000 0.267 80 T C 1.401 176.131 174.700 0.050 0.000 1.059 80 T CA 1.485 63.593 62.100 0.013 0.000 1.137 80 T CB -1.003 67.828 68.868 -0.062 0.000 0.879 80 T HN 0.941 nan 8.240 nan 0.000 0.467 81 T N -3.308 111.320 114.554 0.123 0.000 3.087 81 T HA 0.306 4.654 4.350 -0.002 0.000 0.283 81 T C 0.601 175.313 174.700 0.021 0.000 0.956 81 T CA -0.539 61.614 62.100 0.087 0.000 0.894 81 T CB -0.211 68.716 68.868 0.098 0.000 1.160 81 T HN 0.343 nan 8.240 nan 0.000 0.532 82 Y N 2.260 122.586 120.300 0.043 0.000 2.584 82 Y HA 0.547 5.096 4.550 -0.002 0.000 0.254 82 Y C 1.752 177.666 175.900 0.023 0.000 1.177 82 Y CA -0.342 57.785 58.100 0.045 0.000 1.216 82 Y CB 0.408 38.905 38.460 0.062 0.000 1.172 82 Y HN 0.549 nan 8.280 nan 0.000 0.529 83 G N 1.031 109.899 108.800 0.112 0.000 2.569 83 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.259 83 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.259 83 G C -0.174 174.737 174.900 0.017 0.000 1.263 83 G CA -0.560 44.577 45.100 0.061 0.000 0.928 83 G HN 0.220 nan 8.290 nan 0.000 0.572 84 K N -0.596 119.802 120.400 -0.005 0.000 2.355 84 K HA 0.486 4.805 4.320 -0.002 0.000 0.270 84 K C -0.094 176.543 176.600 0.060 0.000 1.003 84 K CA -0.100 56.142 56.287 -0.074 0.000 0.957 84 K CB 1.222 33.545 32.500 -0.293 0.000 0.939 84 K HN 0.491 nan 8.250 nan 0.000 0.482 85 V N 3.582 123.382 119.914 -0.190 0.000 2.638 85 V HA 0.258 4.376 4.120 -0.002 0.000 0.306 85 V C -1.078 174.904 176.094 -0.187 0.000 1.052 85 V CA -1.042 61.046 62.300 -0.354 0.000 0.885 85 V CB 1.576 32.769 31.823 -1.051 0.000 0.999 85 V HN 0.514 nan 8.190 nan 0.000 0.424 86 L N 6.279 127.414 121.223 -0.146 0.000 2.282 86 L HA 0.766 5.105 4.340 -0.002 0.000 0.288 86 L C -0.594 176.214 176.870 -0.103 0.000 1.033 86 L CA 0.103 54.876 54.840 -0.113 0.000 0.807 86 L CB 1.579 43.467 42.059 -0.285 0.000 1.209 86 L HN 0.465 nan 8.230 nan 0.000 0.423 87 V N 6.619 126.503 119.914 -0.049 0.000 2.448 87 V HA 0.504 4.623 4.120 -0.002 0.000 0.295 87 V C -0.217 175.917 176.094 0.067 0.000 1.025 87 V CA -0.554 61.741 62.300 -0.009 0.000 0.859 87 V CB 1.641 33.394 31.823 -0.117 0.000 0.988 87 V HN 0.617 nan 8.190 nan 0.000 0.431 88 L N 3.627 124.909 121.223 0.099 0.000 2.356 88 L HA 0.578 4.916 4.340 -0.002 0.000 0.277 88 L C -0.071 176.880 176.870 0.134 0.000 0.996 88 L CA -0.712 54.193 54.840 0.110 0.000 0.822 88 L CB 1.687 43.800 42.059 0.090 0.000 1.256 88 L HN 0.600 nan 8.230 nan 0.000 0.413 89 D N 3.286 123.763 120.400 0.129 0.000 2.701 89 D HA -0.201 4.438 4.640 -0.002 0.000 0.235 89 D C 1.181 177.581 176.300 0.166 0.000 1.155 89 D CA 1.653 55.728 54.000 0.125 0.000 0.649 89 D CB -0.683 40.174 40.800 0.095 0.000 1.050 89 D HN 1.103 nan 8.370 nan 0.000 0.425 90 G N -2.403 106.536 108.800 0.231 0.000 2.184 90 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.264 90 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.264 90 G C 0.333 175.509 174.900 0.461 0.000 0.975 90 G CA 0.310 45.626 45.100 0.359 0.000 0.642 90 G HN 0.633 nan 8.290 nan 0.000 0.536 91 V N 1.765 121.894 119.914 0.358 0.000 2.417 91 V HA 0.502 4.621 4.120 -0.002 0.000 0.291 91 V C 0.992 177.267 176.094 0.302 0.000 1.024 91 V CA -0.941 61.603 62.300 0.406 0.000 0.861 91 V CB 1.742 33.782 31.823 0.361 0.000 0.985 91 V HN 0.310 nan 8.190 nan 0.000 0.436 92 I N 4.753 125.520 120.570 0.329 0.000 2.662 92 I HA -0.009 4.160 4.170 -0.002 0.000 0.285 92 I C 1.266 177.492 176.117 0.181 0.000 1.161 92 I CA 0.272 61.691 61.300 0.198 0.000 1.415 92 I CB 0.670 38.800 38.000 0.217 0.000 1.385 92 I HN 0.706 nan 8.210 nan 0.000 0.552 93 Q N 6.223 126.072 119.800 0.082 0.000 2.324 93 Q HA 0.235 4.574 4.340 -0.002 0.000 0.207 93 Q C -0.174 175.844 176.000 0.029 0.000 0.928 93 Q CA 0.744 56.586 55.803 0.065 0.000 0.890 93 Q CB 0.417 29.151 28.738 -0.006 0.000 1.001 93 Q HN 0.689 nan 8.270 nan 0.000 0.517 94 L N -3.191 117.969 121.223 -0.104 0.000 2.794 94 L HA 0.697 5.036 4.340 -0.002 0.000 0.261 94 L C -0.749 176.011 176.870 -0.184 0.000 0.989 94 L CA -0.780 53.939 54.840 -0.201 0.000 0.900 94 L CB 1.755 43.694 42.059 -0.198 0.000 1.473 94 L HN -0.061 nan 8.230 nan 0.000 0.414 95 T N -3.290 111.183 114.554 -0.135 0.000 2.907 95 T HA 0.530 4.879 4.350 -0.002 0.000 0.292 95 T C 0.424 175.171 174.700 0.078 0.000 1.043 95 T CA -0.314 61.785 62.100 -0.002 0.000 1.003 95 T CB 1.967 70.879 68.868 0.073 0.000 1.084 95 T HN 0.821 nan 8.240 nan 0.000 0.483 96 E N 0.389 120.696 120.200 0.178 0.000 2.153 96 E HA -0.147 4.202 4.350 -0.002 0.000 0.194 96 E C 1.852 178.555 176.600 0.171 0.000 0.988 96 E CA 0.930 57.450 56.400 0.200 0.000 0.811 96 E CB 0.032 29.846 29.700 0.189 0.000 0.746 96 E HN 0.704 nan 8.360 nan 0.000 0.466 97 K N 0.984 121.469 120.400 0.141 0.000 2.062 97 K HA -0.148 4.171 4.320 -0.002 0.000 0.205 97 K C 1.171 177.842 176.600 0.119 0.000 1.051 97 K CA 1.785 58.140 56.287 0.113 0.000 0.941 97 K CB 0.276 32.758 32.500 -0.029 0.000 0.719 97 K HN 0.080 nan 8.250 nan 0.000 0.440 98 D N -0.749 119.623 120.400 -0.048 0.000 2.500 98 D HA -0.075 4.564 4.640 -0.002 0.000 0.217 98 D C 1.070 177.013 176.300 -0.593 0.000 1.159 98 D CA 0.117 53.871 54.000 -0.409 0.000 0.828 98 D CB 0.087 40.719 40.800 -0.280 0.000 1.039 98 D HN 0.345 nan 8.370 nan 0.000 0.512 99 E N 1.337 121.380 120.200 -0.262 0.000 2.171 99 E HA -0.243 4.106 4.350 -0.002 0.000 0.197 99 E C 1.738 178.262 176.600 -0.127 0.000 0.997 99 E CA 1.368 57.649 56.400 -0.198 0.000 0.810 99 E CB -1.402 28.328 29.700 0.051 0.000 0.738 99 E HN 0.461 nan 8.360 nan 0.000 0.467 100 F N 0.619 120.628 119.950 0.098 0.000 2.269 100 F HA 0.134 4.660 4.527 -0.002 0.000 0.301 100 F C 2.258 178.095 175.800 0.062 0.000 1.082 100 F CA 0.627 58.711 58.000 0.139 0.000 1.360 100 F CB -0.917 38.174 39.000 0.152 0.000 1.041 100 F HN 0.130 nan 8.300 nan 0.000 0.512 101 A N 0.575 123.045 122.820 -0.583 0.000 1.865 101 A HA -0.202 4.117 4.320 -0.002 0.000 0.217 101 A C 2.224 179.524 177.584 -0.473 0.000 1.191 101 A CA 1.795 53.472 52.037 -0.599 0.000 0.623 101 A CB -1.650 16.923 19.000 -0.712 0.000 0.826 101 A HN 0.600 nan 8.150 nan 0.000 0.444 102 Y N 0.122 120.138 120.300 -0.474 0.000 2.133 102 Y HA -0.218 4.330 4.550 -0.002 0.000 0.287 102 Y C 2.405 178.158 175.900 -0.245 0.000 1.134 102 Y CA 2.295 60.180 58.100 -0.358 0.000 1.133 102 Y CB -0.698 37.552 38.460 -0.351 0.000 0.987 102 Y HN 0.550 nan 8.280 nan 0.000 0.502 103 H N -0.441 118.616 119.070 -0.022 0.000 2.387 103 H HA -0.137 4.418 4.556 -0.002 0.000 0.299 103 H C 2.041 177.267 175.328 -0.170 0.000 1.099 103 H CA 1.667 57.649 56.048 -0.110 0.000 1.315 103 H CB 0.052 29.833 29.762 0.032 0.000 1.380 103 H HN 0.488 nan 8.280 nan 0.000 0.513 104 E N -0.048 120.195 120.200 0.072 0.000 2.072 104 E HA -0.119 4.230 4.350 -0.002 0.000 0.190 104 E C 1.959 178.576 176.600 0.028 0.000 0.982 104 E CA 0.675 57.165 56.400 0.150 0.000 0.803 104 E CB 0.151 30.107 29.700 0.427 0.000 0.755 104 E HN 0.377 nan 8.360 nan 0.000 0.453 105 M N 0.048 119.617 119.600 -0.052 0.000 2.156 105 M HA -0.054 4.425 4.480 -0.002 0.000 0.264 105 M C 2.235 178.407 176.300 -0.213 0.000 1.067 105 M CA 1.200 56.462 55.300 -0.064 0.000 1.131 105 M CB -0.568 31.928 32.600 -0.173 0.000 1.368 105 M HN 0.184 nan 8.290 nan 0.000 0.416 106 M N -0.545 118.843 119.600 -0.352 0.000 2.159 106 M HA -0.142 4.336 4.480 -0.002 0.000 0.263 106 M C 1.958 178.076 176.300 -0.302 0.000 1.063 106 M CA 1.572 56.643 55.300 -0.383 0.000 1.110 106 M CB -1.391 30.861 32.600 -0.579 0.000 1.374 106 M HN 0.273 nan 8.290 nan 0.000 0.411 107 T N -1.159 113.186 114.554 -0.347 0.000 2.814 107 T HA -0.050 4.299 4.350 -0.002 0.000 0.254 107 T C 1.640 176.111 174.700 -0.382 0.000 1.037 107 T CA 0.942 62.804 62.100 -0.396 0.000 1.143 107 T CB -0.253 68.285 68.868 -0.550 0.000 0.866 107 T HN 0.366 nan 8.240 nan 0.000 0.431 108 H N 0.404 119.340 119.070 -0.223 0.000 2.544 108 H HA 0.276 4.831 4.556 -0.002 0.000 0.269 108 H C 2.340 177.436 175.328 -0.387 0.000 0.970 108 H CA 0.095 55.896 56.048 -0.412 0.000 1.219 108 H CB -0.430 28.774 29.762 -0.931 0.000 1.421 108 H HN 0.157 nan 8.280 nan 0.000 0.555 109 V N 2.613 122.416 119.914 -0.185 0.000 2.220 109 V HA -0.178 3.941 4.120 -0.002 0.000 0.246 109 V C -0.212 175.854 176.094 -0.047 0.000 1.049 109 V CA 2.275 64.471 62.300 -0.174 0.000 1.003 109 V CB -1.293 30.404 31.823 -0.210 0.000 0.634 109 V HN 0.385 nan 8.190 nan 0.000 0.444 110 P HA -0.123 nan 4.420 nan 0.000 0.217 110 P C 1.779 178.962 177.300 -0.195 0.000 1.151 110 P CA 1.508 64.503 63.100 -0.176 0.000 0.828 110 P CB -0.153 31.470 31.700 -0.128 0.000 0.788 111 M N -0.214 119.276 119.600 -0.183 0.000 2.476 111 M HA -0.027 4.452 4.480 -0.002 0.000 0.262 111 M C 1.774 177.986 176.300 -0.148 0.000 1.079 111 M CA 1.780 56.909 55.300 -0.285 0.000 1.104 111 M CB -1.815 30.431 32.600 -0.589 0.000 1.409 111 M HN 0.101 nan 8.290 nan 0.000 0.467 112 T N -3.332 111.223 114.554 0.002 0.000 3.057 112 T HA 0.119 4.468 4.350 -0.002 0.000 0.254 112 T C 1.749 176.464 174.700 0.024 0.000 1.094 112 T CA 0.240 62.389 62.100 0.082 0.000 1.088 112 T CB -0.277 68.716 68.868 0.210 0.000 0.934 112 T HN 0.107 nan 8.240 nan 0.000 0.497 113 V N 1.044 120.921 119.914 -0.063 0.000 2.426 113 V HA 0.127 4.246 4.120 -0.002 0.000 0.242 113 V C 1.662 177.638 176.094 -0.196 0.000 1.036 113 V CA 0.627 62.817 62.300 -0.184 0.000 1.044 113 V CB -0.345 31.262 31.823 -0.361 0.000 0.688 113 V HN 0.514 nan 8.190 nan 0.000 0.462 114 S N 0.560 116.118 115.700 -0.237 0.000 2.544 114 S HA -0.013 4.456 4.470 -0.002 0.000 0.290 114 S C 1.369 175.981 174.600 0.020 0.000 1.276 114 S CA -0.179 58.026 58.200 0.008 0.000 1.075 114 S CB 0.316 63.542 63.200 0.043 0.000 0.849 114 S HN 0.303 nan 8.310 nan 0.000 0.494 115 K N 3.409 123.849 120.400 0.066 0.000 2.007 115 K HA 0.019 4.338 4.320 -0.002 0.000 0.206 115 K C 0.195 176.822 176.600 0.046 0.000 1.047 115 K CA 1.094 57.410 56.287 0.050 0.000 0.937 115 K CB 0.015 32.548 32.500 0.055 0.000 0.718 115 K HN 0.700 nan 8.250 nan 0.000 0.438 116 E N 1.319 121.547 120.200 0.047 0.000 3.935 116 E HA 0.201 4.550 4.350 -0.002 0.000 0.226 116 E C -2.568 174.053 176.600 0.035 0.000 1.220 116 E CA -1.457 54.969 56.400 0.043 0.000 1.226 116 E CB 1.165 30.890 29.700 0.041 0.000 1.237 116 E HN 0.158 nan 8.360 nan 0.000 0.417 117 P HA 0.065 nan 4.420 nan 0.000 0.267 117 P C 0.310 177.623 177.300 0.020 0.000 1.205 117 P CA -0.105 63.001 63.100 0.011 0.000 0.765 117 P CB 1.408 33.078 31.700 -0.051 0.000 0.828 118 K N 1.293 121.714 120.400 0.036 0.000 2.403 118 K HA 0.138 4.457 4.320 -0.002 0.000 0.199 118 K C 0.404 177.041 176.600 0.062 0.000 1.199 118 K CA 0.468 56.781 56.287 0.044 0.000 0.924 118 K CB 0.144 32.664 32.500 0.034 0.000 1.137 118 K HN 0.340 nan 8.250 nan 0.000 0.510 119 N N 0.932 119.682 118.700 0.084 0.000 2.399 119 N HA 0.278 5.017 4.740 -0.002 0.000 0.280 119 N C -1.666 174.001 175.510 0.263 0.000 1.008 119 N CA -0.381 52.762 53.050 0.154 0.000 0.894 119 N CB 1.556 40.096 38.487 0.089 0.000 1.273 119 N HN -0.296 nan 8.380 nan 0.000 0.486 120 V N 3.212 123.266 119.914 0.233 0.000 2.656 120 V HA 0.510 4.629 4.120 -0.002 0.000 0.307 120 V C -0.601 175.452 176.094 -0.068 0.000 1.051 120 V CA -0.906 61.449 62.300 0.091 0.000 0.893 120 V CB 1.770 33.591 31.823 -0.005 0.000 0.999 120 V HN 0.553 nan 8.190 nan 0.000 0.426 121 L N 5.642 126.610 121.223 -0.424 0.000 2.317 121 L HA 0.766 5.105 4.340 -0.002 0.000 0.281 121 L C -0.591 176.090 176.870 -0.314 0.000 1.024 121 L CA -0.027 54.465 54.840 -0.580 0.000 0.810 121 L CB 1.887 43.212 42.059 -1.224 0.000 1.240 121 L HN 0.456 nan 8.230 nan 0.000 0.427 122 V N 5.698 125.478 119.914 -0.224 0.000 2.370 122 V HA 0.450 4.569 4.120 -0.002 0.000 0.283 122 V C -0.185 175.816 176.094 -0.157 0.000 1.023 122 V CA -0.734 61.471 62.300 -0.157 0.000 0.857 122 V CB 1.511 33.266 31.823 -0.115 0.000 0.985 122 V HN 0.544 nan 8.190 nan 0.000 0.443 123 V N 5.340 125.185 119.914 -0.115 0.000 2.407 123 V HA 0.797 4.916 4.120 -0.002 0.000 0.278 123 V C 1.056 177.113 176.094 -0.062 0.000 1.037 123 V CA 1.031 63.280 62.300 -0.085 0.000 0.900 123 V CB 0.537 32.368 31.823 0.013 0.000 0.983 123 V HN 1.287 nan 8.190 nan 0.000 0.459 124 G N 4.310 113.068 108.800 -0.071 0.000 2.527 124 G HA2 0.155 4.114 3.960 -0.002 0.000 0.268 124 G HA3 0.155 4.114 3.960 -0.002 0.000 0.268 124 G C 0.960 175.858 174.900 -0.003 0.000 1.175 124 G CA 0.072 45.150 45.100 -0.036 0.000 0.962 124 G HN 2.308 nan 8.290 nan 0.000 0.560 125 G N -0.927 107.895 108.800 0.036 0.000 2.179 125 G HA2 0.113 4.071 3.960 -0.002 0.000 0.257 125 G HA3 0.113 4.071 3.960 -0.002 0.000 0.257 125 G C 2.194 177.132 174.900 0.064 0.000 1.010 125 G CA 1.255 46.387 45.100 0.053 0.000 0.736 125 G HN 2.406 nan 8.290 nan 0.000 0.513 126 G N 1.577 110.425 108.800 0.080 0.000 2.505 126 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.220 126 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.220 126 G C 1.552 176.562 174.900 0.185 0.000 1.145 126 G CA 1.743 46.922 45.100 0.132 0.000 0.761 126 G HN 0.888 nan 8.290 nan 0.000 0.571 127 D N 0.383 120.844 120.400 0.102 0.000 2.190 127 D HA -0.052 4.587 4.640 -0.002 0.000 0.200 127 D C 1.922 178.275 176.300 0.088 0.000 0.992 127 D CA 1.715 55.758 54.000 0.073 0.000 0.854 127 D CB -0.698 40.093 40.800 -0.016 0.000 0.936 127 D HN 0.828 nan 8.370 nan 0.000 0.462 128 G N -0.204 108.587 108.800 -0.015 0.000 2.176 128 G HA2 -0.250 3.708 3.960 -0.002 0.000 0.232 128 G HA3 -0.250 3.708 3.960 -0.002 0.000 0.232 128 G C 1.148 175.855 174.900 -0.322 0.000 0.986 128 G CA 0.609 45.563 45.100 -0.244 0.000 0.643 128 G HN 0.689 nan 8.290 nan 0.000 0.522 129 G N 0.818 109.339 108.800 -0.466 0.000 2.440 129 G HA2 -0.048 3.911 3.960 -0.002 0.000 0.218 129 G HA3 -0.048 3.911 3.960 -0.002 0.000 0.218 129 G C 1.705 176.276 174.900 -0.548 0.000 1.154 129 G CA 1.538 46.089 45.100 -0.916 0.000 0.767 129 G HN 0.468 nan 8.290 nan 0.000 0.552 130 I N 1.030 121.404 120.570 -0.327 0.000 2.226 130 I HA -0.071 4.098 4.170 -0.002 0.000 0.245 130 I C 2.810 178.827 176.117 -0.167 0.000 1.100 130 I CA 0.661 61.862 61.300 -0.165 0.000 1.374 130 I CB -1.085 36.851 38.000 -0.106 0.000 1.057 130 I HN 0.174 nan 8.210 nan 0.000 0.413 131 I N 0.473 120.916 120.570 -0.211 0.000 2.194 131 I HA -0.337 3.832 4.170 -0.002 0.000 0.246 131 I C 2.865 178.888 176.117 -0.158 0.000 1.093 131 I CA 1.354 62.527 61.300 -0.212 0.000 1.355 131 I CB -0.407 37.370 38.000 -0.372 0.000 1.046 131 I HN 0.223 nan 8.210 nan 0.000 0.413 132 R N 0.802 121.200 120.500 -0.170 0.000 2.083 132 R HA -0.195 4.144 4.340 -0.002 0.000 0.237 132 R C 2.136 178.418 176.300 -0.030 0.000 1.137 132 R CA 1.570 57.610 56.100 -0.101 0.000 0.951 132 R CB -0.057 30.184 30.300 -0.098 0.000 0.851 132 R HN 0.306 nan 8.270 nan 0.000 0.434 133 E N 0.677 120.869 120.200 -0.013 0.000 2.107 133 E HA -0.147 4.202 4.350 -0.002 0.000 0.191 133 E C 2.144 178.875 176.600 0.219 0.000 0.982 133 E CA 0.795 57.255 56.400 0.099 0.000 0.809 133 E CB -0.153 29.512 29.700 -0.059 0.000 0.756 133 E HN 0.419 nan 8.360 nan 0.000 0.459 134 L N 0.154 121.448 121.223 0.119 0.000 2.093 134 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 134 L C 2.484 179.497 176.870 0.238 0.000 1.085 134 L CA 0.728 55.691 54.840 0.206 0.000 0.755 134 L CB -0.340 41.738 42.059 0.031 0.000 0.904 134 L HN 0.153 nan 8.230 nan 0.000 0.435 135 C N -0.071 119.283 119.300 0.089 0.000 2.437 135 C HA -0.108 4.351 4.460 -0.002 0.000 0.283 135 C C 2.564 177.555 174.990 0.003 0.000 1.424 135 C CA 0.507 59.548 59.018 0.039 0.000 1.782 135 C CB -0.917 26.810 27.740 -0.021 0.000 1.833 135 C HN 0.418 nan 8.230 nan 0.000 0.532 136 K N -0.444 119.932 120.400 -0.041 0.000 2.283 136 K HA -0.063 4.256 4.320 -0.002 0.000 0.202 136 K C -0.239 176.148 176.600 -0.356 0.000 1.048 136 K CA 0.816 56.886 56.287 -0.362 0.000 0.948 136 K CB -0.122 31.971 32.500 -0.678 0.000 0.742 136 K HN 0.561 nan 8.250 nan 0.000 0.458 137 Y N 1.754 122.103 120.300 0.082 0.000 2.600 137 Y HA 0.087 4.636 4.550 -0.002 0.000 0.351 137 Y C 0.968 176.913 175.900 0.076 0.000 1.042 137 Y CA -0.350 57.859 58.100 0.181 0.000 1.333 137 Y CB 0.618 39.202 38.460 0.207 0.000 1.172 137 Y HN -0.129 nan 8.280 nan 0.000 0.517 138 K N 0.553 121.037 120.400 0.140 0.000 2.211 138 K HA -0.171 4.147 4.320 -0.002 0.000 0.204 138 K C 1.956 178.623 176.600 0.111 0.000 1.047 138 K CA 1.588 57.928 56.287 0.088 0.000 0.935 138 K CB 0.011 32.537 32.500 0.044 0.000 0.728 138 K HN 0.631 nan 8.250 nan 0.000 0.452 139 S N 0.343 116.136 115.700 0.154 0.000 2.522 139 S HA -0.001 4.468 4.470 -0.002 0.000 0.227 139 S C 0.907 175.571 174.600 0.107 0.000 0.986 139 S CA -0.192 58.082 58.200 0.122 0.000 0.929 139 S CB -0.211 63.068 63.200 0.132 0.000 0.769 139 S HN -0.072 nan 8.310 nan 0.000 0.529 140 V N 2.679 122.670 119.914 0.129 0.000 2.585 140 V HA 0.097 4.215 4.120 -0.002 0.000 0.296 140 V C 1.138 177.277 176.094 0.075 0.000 1.035 140 V CA 0.352 62.707 62.300 0.092 0.000 1.084 140 V CB 0.853 32.736 31.823 0.100 0.000 0.953 140 V HN 0.496 nan 8.190 nan 0.000 0.483 141 E N 2.997 123.236 120.200 0.064 0.000 2.251 141 E HA 0.116 4.465 4.350 -0.002 0.000 0.194 141 E C 0.344 176.983 176.600 0.064 0.000 0.964 141 E CA 0.251 56.686 56.400 0.058 0.000 0.868 141 E CB 0.419 30.147 29.700 0.048 0.000 0.828 141 E HN 0.714 nan 8.360 nan 0.000 0.481 142 N N 0.015 118.763 118.700 0.079 0.000 2.308 142 N HA 0.331 5.070 4.740 -0.002 0.000 0.283 142 N C -1.922 173.658 175.510 0.116 0.000 1.105 142 N CA -0.408 52.702 53.050 0.100 0.000 0.840 142 N CB 1.534 40.091 38.487 0.117 0.000 1.633 142 N HN -0.151 nan 8.380 nan 0.000 0.476 143 I N 1.935 122.572 120.570 0.112 0.000 2.439 143 I HA 0.323 4.492 4.170 -0.002 0.000 0.283 143 I C -0.976 175.222 176.117 0.134 0.000 1.023 143 I CA -0.749 60.606 61.300 0.092 0.000 1.100 143 I CB 1.562 39.580 38.000 0.030 0.000 1.238 143 I HN 0.366 nan 8.210 nan 0.000 0.445 144 D N 6.770 127.273 120.400 0.173 0.000 2.175 144 D HA 0.529 5.168 4.640 -0.002 0.000 0.248 144 D C -0.576 175.760 176.300 0.059 0.000 1.047 144 D CA -0.086 54.057 54.000 0.240 0.000 0.883 144 D CB 2.908 43.924 40.800 0.361 0.000 1.180 144 D HN 0.374 nan 8.370 nan 0.000 0.438 145 I N 0.830 121.463 120.570 0.105 0.000 2.498 145 I HA 0.314 4.483 4.170 -0.002 0.000 0.290 145 I C -1.368 174.727 176.117 -0.037 0.000 1.032 145 I CA -0.687 60.606 61.300 -0.011 0.000 1.073 145 I CB 1.435 39.447 38.000 0.022 0.000 1.251 145 I HN 0.337 nan 8.210 nan 0.000 0.426 146 C N 7.072 126.233 119.300 -0.231 0.000 2.294 146 C HA 0.616 5.075 4.460 -0.002 0.000 0.319 146 C C -0.496 174.398 174.990 -0.159 0.000 1.164 146 C CA -0.255 58.573 59.018 -0.317 0.000 1.497 146 C CB -0.219 27.056 27.740 -0.774 0.000 2.061 146 C HN 0.813 nan 8.230 nan 0.000 0.438 147 E N 3.956 124.111 120.200 -0.074 0.000 2.187 147 E HA 0.360 4.709 4.350 -0.002 0.000 0.268 147 E C 0.244 176.796 176.600 -0.080 0.000 0.896 147 E CA -0.518 55.848 56.400 -0.057 0.000 0.766 147 E CB 1.101 30.802 29.700 0.002 0.000 1.142 147 E HN 0.676 nan 8.360 nan 0.000 0.408 148 I N 2.227 122.706 120.570 -0.153 0.000 2.617 148 I HA 0.023 4.192 4.170 -0.002 0.000 0.256 148 I C -0.055 175.893 176.117 -0.281 0.000 1.167 148 I CA 0.793 61.921 61.300 -0.287 0.000 1.469 148 I CB 0.507 38.211 38.000 -0.494 0.000 1.098 148 I HN 0.457 nan 8.210 nan 0.000 0.436 149 D N 0.687 121.010 120.400 -0.128 0.000 2.454 149 D HA 0.042 4.681 4.640 -0.002 0.000 0.247 149 D C 0.898 177.234 176.300 0.060 0.000 1.129 149 D CA -0.262 53.761 54.000 0.039 0.000 0.877 149 D CB 1.075 41.922 40.800 0.079 0.000 1.082 149 D HN 0.407 nan 8.370 nan 0.000 0.537 150 E N 1.079 121.324 120.200 0.076 0.000 2.265 150 E HA -0.153 4.196 4.350 -0.002 0.000 0.196 150 E C 0.855 177.473 176.600 0.030 0.000 0.996 150 E CA 0.942 57.360 56.400 0.030 0.000 0.832 150 E CB -0.059 29.654 29.700 0.022 0.000 0.756 150 E HN 0.226 nan 8.360 nan 0.000 0.491 151 T N 0.881 115.481 114.554 0.078 0.000 2.803 151 T HA -0.118 4.231 4.350 -0.002 0.000 0.269 151 T C 1.942 176.692 174.700 0.082 0.000 1.052 151 T CA 1.324 63.479 62.100 0.092 0.000 1.136 151 T CB -0.163 68.794 68.868 0.147 0.000 0.864 151 T HN 0.073 nan 8.240 nan 0.000 0.467 152 V N 1.250 121.212 119.914 0.080 0.000 2.358 152 V HA -0.109 4.010 4.120 -0.002 0.000 0.246 152 V C 2.352 178.476 176.094 0.051 0.000 1.047 152 V CA 1.331 63.676 62.300 0.076 0.000 1.035 152 V CB -0.573 31.290 31.823 0.066 0.000 0.658 152 V HN 0.498 nan 8.190 nan 0.000 0.452 153 I N -0.027 120.544 120.570 0.002 0.000 2.179 153 I HA -0.254 3.914 4.170 -0.002 0.000 0.242 153 I C 2.540 178.594 176.117 -0.104 0.000 1.088 153 I CA 1.733 62.979 61.300 -0.090 0.000 1.357 153 I CB -0.466 37.389 38.000 -0.241 0.000 1.051 153 I HN 0.376 nan 8.210 nan 0.000 0.409 154 E N 0.446 120.598 120.200 -0.081 0.000 2.031 154 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 154 E C 2.340 178.895 176.600 -0.076 0.000 0.994 154 E CA 1.398 57.743 56.400 -0.092 0.000 0.800 154 E CB -0.201 29.456 29.700 -0.072 0.000 0.752 154 E HN 0.248 nan 8.360 nan 0.000 0.447 155 V N 0.919 120.821 119.914 -0.021 0.000 2.392 155 V HA -0.268 3.851 4.120 -0.002 0.000 0.249 155 V C 2.403 178.629 176.094 0.220 0.000 1.059 155 V CA 1.969 64.308 62.300 0.065 0.000 1.051 155 V CB -0.345 31.557 31.823 0.131 0.000 0.658 155 V HN 0.263 nan 8.190 nan 0.000 0.455 156 S N -1.113 114.706 115.700 0.199 0.000 2.406 156 S HA -0.155 4.314 4.470 -0.002 0.000 0.228 156 S C 2.004 176.728 174.600 0.206 0.000 1.020 156 S CA 1.284 59.664 58.200 0.299 0.000 0.965 156 S CB -0.135 63.187 63.200 0.204 0.000 0.798 156 S HN 0.619 nan 8.310 nan 0.000 0.488 157 K N 0.322 120.758 120.400 0.061 0.000 2.155 157 K HA 0.088 4.407 4.320 -0.002 0.000 0.203 157 K C 1.853 178.408 176.600 -0.074 0.000 1.052 157 K CA 1.234 57.521 56.287 -0.001 0.000 0.948 157 K CB -0.153 32.302 32.500 -0.075 0.000 0.728 157 K HN 0.421 nan 8.250 nan 0.000 0.448 158 I N -0.647 119.818 120.570 -0.174 0.000 2.206 158 I HA -0.233 3.936 4.170 -0.002 0.000 0.239 158 I C 1.484 177.317 176.117 -0.474 0.000 1.078 158 I CA 1.341 62.388 61.300 -0.422 0.000 1.367 158 I CB -0.036 37.536 38.000 -0.714 0.000 1.078 158 I HN 0.084 nan 8.210 nan 0.000 0.413 159 Y N -1.392 118.829 120.300 -0.131 0.000 2.458 159 Y HA 0.220 4.769 4.550 -0.002 0.000 0.254 159 Y C 0.384 175.900 175.900 -0.640 0.000 1.120 159 Y CA -0.170 57.701 58.100 -0.382 0.000 1.282 159 Y CB 0.316 38.482 38.460 -0.491 0.000 1.109 159 Y HN -0.025 nan 8.280 nan 0.000 0.526 160 F N -0.549 119.462 119.950 0.101 0.000 2.623 160 F HA 0.340 4.866 4.527 -0.002 0.000 0.361 160 F C 1.075 176.906 175.800 0.052 0.000 1.469 160 F CA -1.012 57.036 58.000 0.079 0.000 1.126 160 F CB 0.337 39.389 39.000 0.087 0.000 1.221 160 F HN -0.223 nan 8.300 nan 0.000 0.536 161 K N -0.111 120.358 120.400 0.114 0.000 2.147 161 K HA -0.123 4.196 4.320 -0.002 0.000 0.205 161 K C 1.305 177.956 176.600 0.085 0.000 1.049 161 K CA 1.038 57.373 56.287 0.078 0.000 0.936 161 K CB 0.022 32.534 32.500 0.020 0.000 0.722 161 K HN 0.285 nan 8.250 nan 0.000 0.446 162 N N 0.697 119.456 118.700 0.098 0.000 2.512 162 N HA -0.040 4.699 4.740 -0.002 0.000 0.183 162 N C 1.523 177.091 175.510 0.096 0.000 1.073 162 N CA 0.872 53.974 53.050 0.088 0.000 0.911 162 N CB 0.133 38.677 38.487 0.095 0.000 0.964 162 N HN 0.282 nan 8.380 nan 0.000 0.447 163 I N -0.316 120.332 120.570 0.130 0.000 3.039 163 I HA -0.055 4.113 4.170 -0.002 0.000 0.270 163 I C 1.519 177.651 176.117 0.025 0.000 1.150 163 I CA 0.509 61.853 61.300 0.074 0.000 1.448 163 I CB -0.013 38.053 38.000 0.111 0.000 1.197 163 I HN 0.001 nan 8.210 nan 0.000 0.450 164 S N 0.581 116.346 115.700 0.108 0.000 2.605 164 S HA -0.041 4.428 4.470 -0.002 0.000 0.217 164 S C 1.918 176.596 174.600 0.129 0.000 0.958 164 S CA 0.067 58.363 58.200 0.159 0.000 0.919 164 S CB -1.144 62.229 63.200 0.290 0.000 0.780 164 S HN 0.605 nan 8.310 nan 0.000 0.507 165 C N 0.311 119.642 119.300 0.053 0.000 2.419 165 C HA 0.215 4.674 4.460 -0.002 0.000 0.283 165 C C 2.614 177.606 174.990 0.002 0.000 1.373 165 C CA 0.169 59.208 59.018 0.036 0.000 1.781 165 C CB -1.876 25.874 27.740 0.016 0.000 1.886 165 C HN 0.561 nan 8.230 nan 0.000 0.520 166 G N -0.977 107.778 108.800 -0.075 0.000 2.509 166 G HA2 -0.104 3.855 3.960 -0.002 0.000 0.218 166 G HA3 -0.104 3.855 3.960 -0.002 0.000 0.218 166 G C 1.132 175.956 174.900 -0.128 0.000 1.124 166 G CA 0.498 45.520 45.100 -0.130 0.000 0.776 166 G HN 0.624 nan 8.290 nan 0.000 0.547 167 Y N 1.060 121.349 120.300 -0.018 0.000 2.483 167 Y HA -0.019 4.530 4.550 -0.002 0.000 0.291 167 Y C 2.482 178.370 175.900 -0.019 0.000 1.143 167 Y CA 0.975 59.063 58.100 -0.020 0.000 1.289 167 Y CB 0.227 38.674 38.460 -0.022 0.000 0.983 167 Y HN 0.173 nan 8.280 nan 0.000 0.556 168 E N -0.256 120.008 120.200 0.108 0.000 2.358 168 E HA -0.097 4.252 4.350 -0.002 0.000 0.195 168 E C 0.335 176.955 176.600 0.032 0.000 1.010 168 E CA 0.343 56.778 56.400 0.057 0.000 0.856 168 E CB -0.340 29.380 29.700 0.035 0.000 0.795 168 E HN 0.402 nan 8.360 nan 0.000 0.504 169 D N 1.242 121.653 120.400 0.019 0.000 2.425 169 D HA -0.024 4.614 4.640 -0.002 0.000 0.247 169 D C 0.670 176.982 176.300 0.020 0.000 1.147 169 D CA 0.142 54.147 54.000 0.008 0.000 0.879 169 D CB 0.851 41.647 40.800 -0.008 0.000 1.179 169 D HN -0.095 nan 8.370 nan 0.000 0.456 170 K N 2.496 122.907 120.400 0.019 0.000 2.283 170 K HA -0.073 4.245 4.320 -0.002 0.000 0.202 170 K C 1.714 178.332 176.600 0.030 0.000 1.048 170 K CA 0.679 56.980 56.287 0.022 0.000 0.948 170 K CB 0.288 32.799 32.500 0.018 0.000 0.742 170 K HN 0.319 nan 8.250 nan 0.000 0.458 171 R N 0.507 121.026 120.500 0.032 0.000 2.307 171 R HA 0.035 4.374 4.340 -0.002 0.000 0.199 171 R C 0.016 176.348 176.300 0.053 0.000 1.000 171 R CA 0.170 56.296 56.100 0.044 0.000 1.023 171 R CB 0.192 30.518 30.300 0.045 0.000 0.908 171 R HN -0.083 nan 8.270 nan 0.000 0.473 172 V N 1.978 121.917 119.914 0.042 0.000 2.432 172 V HA 0.130 4.249 4.120 -0.002 0.000 0.275 172 V C -0.414 175.716 176.094 0.059 0.000 1.043 172 V CA -0.572 61.756 62.300 0.047 0.000 0.925 172 V CB 1.304 33.139 31.823 0.021 0.000 0.985 172 V HN 0.227 nan 8.190 nan 0.000 0.466 173 N N 3.069 121.816 118.700 0.079 0.000 2.399 173 N HA 0.578 5.317 4.740 -0.002 0.000 0.280 173 N C -1.051 174.431 175.510 -0.046 0.000 1.008 173 N CA -0.476 52.578 53.050 0.007 0.000 0.894 173 N CB 2.305 40.842 38.487 0.082 0.000 1.273 173 N HN 0.433 nan 8.380 nan 0.000 0.486 174 V N 2.888 122.685 119.914 -0.195 0.000 2.394 174 V HA 0.478 4.597 4.120 -0.002 0.000 0.282 174 V C -0.784 175.078 176.094 -0.387 0.000 1.031 174 V CA -0.471 61.753 62.300 -0.126 0.000 0.881 174 V CB 0.173 31.978 31.823 -0.030 0.000 0.982 174 V HN 0.527 nan 8.190 nan 0.000 0.451 175 F N 4.665 124.601 119.950 -0.024 0.000 2.477 175 F HA 0.563 5.089 4.527 -0.002 0.000 0.335 175 F C 0.079 175.851 175.800 -0.047 0.000 1.130 175 F CA -0.815 57.176 58.000 -0.015 0.000 0.948 175 F CB 1.666 40.639 39.000 -0.046 0.000 1.154 175 F HN 0.218 nan 8.300 nan 0.000 0.439 176 I N 3.399 124.051 120.570 0.136 0.000 2.282 176 I HA 0.351 4.520 4.170 -0.002 0.000 0.290 176 I C -0.296 175.883 176.117 0.103 0.000 1.090 176 I CA 0.055 61.404 61.300 0.081 0.000 1.231 176 I CB 0.264 38.300 38.000 0.059 0.000 1.434 176 I HN 0.768 nan 8.210 nan 0.000 0.487 177 E N 3.596 123.832 120.200 0.059 0.000 2.388 177 E HA 0.120 4.468 4.350 -0.002 0.000 0.281 177 E C -1.491 175.106 176.600 -0.005 0.000 1.046 177 E CA -0.694 55.753 56.400 0.078 0.000 0.825 177 E CB 2.039 31.854 29.700 0.192 0.000 1.243 177 E HN 0.415 nan 8.360 nan 0.000 0.438 178 D N 1.908 122.307 120.400 -0.002 0.000 2.401 178 D HA 0.116 4.755 4.640 -0.002 0.000 0.254 178 D C 0.651 176.974 176.300 0.037 0.000 1.192 178 D CA 0.754 54.731 54.000 -0.039 0.000 0.885 178 D CB 1.461 42.251 40.800 -0.016 0.000 1.147 178 D HN 0.558 nan 8.370 nan 0.000 0.478 179 A N 3.438 126.253 122.820 -0.008 0.000 2.070 179 A HA -0.159 4.160 4.320 -0.002 0.000 0.220 179 A C 2.179 179.945 177.584 0.305 0.000 1.159 179 A CA 1.570 53.682 52.037 0.126 0.000 0.656 179 A CB -0.286 18.753 19.000 0.064 0.000 0.800 179 A HN 0.567 nan 8.150 nan 0.000 0.453 180 S N -0.576 115.209 115.700 0.142 0.000 2.402 180 S HA -0.126 4.343 4.470 -0.002 0.000 0.229 180 S C 1.958 176.679 174.600 0.200 0.000 1.021 180 S CA 1.453 59.793 58.200 0.233 0.000 0.974 180 S CB -0.182 63.046 63.200 0.047 0.000 0.800 180 S HN 0.554 nan 8.310 nan 0.000 0.484 181 K N 0.243 120.735 120.400 0.153 0.000 2.137 181 K HA 0.077 4.396 4.320 -0.002 0.000 0.202 181 K C 1.743 178.424 176.600 0.134 0.000 1.052 181 K CA 0.592 56.952 56.287 0.123 0.000 0.961 181 K CB -0.879 31.683 32.500 0.105 0.000 0.741 181 K HN 0.509 nan 8.250 nan 0.000 0.452 182 F N 2.288 122.257 119.950 0.032 0.000 2.120 182 F HA -0.158 4.367 4.527 -0.002 0.000 0.300 182 F C 1.795 177.587 175.800 -0.013 0.000 1.095 182 F CA 1.381 59.374 58.000 -0.011 0.000 1.249 182 F CB -0.136 38.843 39.000 -0.034 0.000 0.995 182 F HN -0.130 nan 8.300 nan 0.000 0.480 183 L N -0.164 121.142 121.223 0.138 0.000 2.554 183 L HA -0.062 4.277 4.340 -0.002 0.000 0.226 183 L C 2.070 178.906 176.870 -0.057 0.000 1.137 183 L CA 0.485 55.334 54.840 0.014 0.000 0.863 183 L CB -0.635 41.479 42.059 0.092 0.000 0.985 183 L HN 0.216 nan 8.230 nan 0.000 0.451 184 E N 0.693 120.874 120.200 -0.032 0.000 2.086 184 E HA -0.210 4.139 4.350 -0.002 0.000 0.200 184 E C 0.720 177.277 176.600 -0.073 0.000 1.012 184 E CA 1.175 57.556 56.400 -0.032 0.000 0.812 184 E CB 0.082 29.773 29.700 -0.014 0.000 0.743 184 E HN 0.419 nan 8.360 nan 0.000 0.453 185 N N 0.176 118.802 118.700 -0.124 0.000 2.535 185 N HA 0.128 4.867 4.740 -0.002 0.000 0.294 185 N C -1.432 173.977 175.510 -0.169 0.000 1.408 185 N CA 0.064 53.040 53.050 -0.124 0.000 0.927 185 N CB 1.582 40.008 38.487 -0.101 0.000 1.276 185 N HN -0.133 nan 8.380 nan 0.000 0.505 186 V N 0.823 120.633 119.914 -0.174 0.000 2.409 186 V HA 0.453 4.572 4.120 -0.002 0.000 0.291 186 V C 0.098 176.117 176.094 -0.125 0.000 1.020 186 V CA -0.238 61.952 62.300 -0.184 0.000 0.848 186 V CB 1.857 33.556 31.823 -0.207 0.000 0.990 186 V HN 0.057 nan 8.190 nan 0.000 0.430 187 T N 3.705 118.177 114.554 -0.135 0.000 2.886 187 T HA 0.389 4.738 4.350 -0.002 0.000 0.292 187 T C 0.292 174.910 174.700 -0.137 0.000 1.012 187 T CA -0.440 61.591 62.100 -0.114 0.000 0.982 187 T CB 1.055 69.868 68.868 -0.093 0.000 1.018 187 T HN 0.710 nan 8.240 nan 0.000 0.451 188 N N 1.391 120.013 118.700 -0.130 0.000 2.727 188 N HA -0.177 4.562 4.740 -0.002 0.000 0.249 188 N C 0.616 176.023 175.510 -0.171 0.000 1.048 188 N CA 1.444 54.412 53.050 -0.136 0.000 0.714 188 N CB -1.005 37.415 38.487 -0.111 0.000 0.959 188 N HN 0.701 nan 8.380 nan 0.000 0.544 189 T N -1.553 112.858 114.554 -0.238 0.000 3.098 189 T HA 0.178 4.527 4.350 -0.002 0.000 0.246 189 T C -0.143 174.278 174.700 -0.464 0.000 0.983 189 T CA 0.407 62.251 62.100 -0.427 0.000 1.094 189 T CB 0.163 68.613 68.868 -0.697 0.000 1.035 189 T HN 0.219 nan 8.240 nan 0.000 0.456 190 Y N 2.305 122.579 120.300 -0.043 0.000 2.342 190 Y HA 0.383 4.931 4.550 -0.002 0.000 0.334 190 Y C 1.045 176.926 175.900 -0.032 0.000 1.067 190 Y CA -1.600 56.484 58.100 -0.026 0.000 1.128 190 Y CB 0.757 39.207 38.460 -0.016 0.000 1.200 190 Y HN 0.043 nan 8.280 nan 0.000 0.464 191 D N 1.301 121.792 120.400 0.151 0.000 2.149 191 D HA 0.000 4.639 4.640 -0.002 0.000 0.201 191 D C -0.273 176.103 176.300 0.126 0.000 0.972 191 D CA 1.314 55.372 54.000 0.097 0.000 0.835 191 D CB 0.514 41.361 40.800 0.080 0.000 0.966 191 D HN 0.162 nan 8.370 nan 0.000 0.476 192 V N 1.376 121.363 119.914 0.120 0.000 2.686 192 V HA 0.356 4.475 4.120 -0.002 0.000 0.306 192 V C -0.396 175.698 176.094 -0.001 0.000 1.065 192 V CA -0.705 61.640 62.300 0.075 0.000 0.894 192 V CB 2.851 34.684 31.823 0.017 0.000 1.004 192 V HN -0.103 nan 8.190 nan 0.000 0.424 193 I N 5.120 125.671 120.570 -0.032 0.000 2.433 193 I HA 0.554 4.723 4.170 -0.002 0.000 0.292 193 I C -0.877 175.177 176.117 -0.106 0.000 1.001 193 I CA -0.540 60.683 61.300 -0.128 0.000 1.119 193 I CB 2.112 40.026 38.000 -0.143 0.000 1.289 193 I HN 0.429 nan 8.210 nan 0.000 0.438 194 I N 6.493 126.986 120.570 -0.127 0.000 2.410 194 I HA 0.253 4.422 4.170 -0.002 0.000 0.286 194 I C -0.483 175.584 176.117 -0.083 0.000 1.009 194 I CA -0.719 60.517 61.300 -0.107 0.000 1.111 194 I CB 1.876 39.801 38.000 -0.126 0.000 1.262 194 I HN 0.186 nan 8.210 nan 0.000 0.443 195 V N 4.875 124.757 119.914 -0.053 0.000 2.284 195 V HA 0.122 4.241 4.120 -0.002 0.000 0.260 195 V C -0.041 176.055 176.094 0.003 0.000 1.084 195 V CA -0.252 62.038 62.300 -0.017 0.000 0.894 195 V CB 0.674 32.506 31.823 0.014 0.000 1.119 195 V HN 0.629 nan 8.190 nan 0.000 0.484 196 D N 3.976 124.388 120.400 0.021 0.000 2.557 196 D HA 0.237 4.876 4.640 -0.002 0.000 0.236 196 D C 0.513 176.873 176.300 0.099 0.000 1.154 196 D CA -0.046 54.021 54.000 0.112 0.000 0.985 196 D CB 0.556 41.440 40.800 0.139 0.000 1.010 196 D HN 0.574 nan 8.370 nan 0.000 0.516 197 S N 0.758 116.508 115.700 0.084 0.000 2.690 197 S HA 0.707 5.176 4.470 -0.002 0.000 0.291 197 S C 0.527 175.189 174.600 0.103 0.000 1.138 197 S CA -0.747 57.491 58.200 0.063 0.000 1.013 197 S CB 1.238 64.446 63.200 0.014 0.000 1.053 197 S HN 0.297 nan 8.310 nan 0.000 0.539 198 S N 0.736 116.494 115.700 0.098 0.000 2.640 198 S HA 0.327 4.796 4.470 -0.002 0.000 0.262 198 S C -0.319 174.380 174.600 0.165 0.000 1.232 198 S CA -0.801 57.450 58.200 0.085 0.000 0.988 198 S CB -0.263 62.977 63.200 0.066 0.000 1.034 198 S HN 0.770 nan 8.310 nan 0.000 0.569 199 D N 1.604 122.043 120.400 0.066 0.000 2.360 199 D HA 0.204 4.843 4.640 -0.002 0.000 0.242 199 D C -1.659 174.553 176.300 -0.148 0.000 1.184 199 D CA -1.465 52.494 54.000 -0.068 0.000 0.930 199 D CB 0.074 40.844 40.800 -0.051 0.000 1.161 199 D HN 0.250 nan 8.370 nan 0.000 0.447 200 P HA -0.003 nan 4.420 nan 0.000 0.228 200 P C 0.195 177.407 177.300 -0.147 0.000 1.151 200 P CA 0.862 63.688 63.100 -0.455 0.000 0.770 200 P CB 0.241 31.519 31.700 -0.703 0.000 0.786 201 I N -0.345 120.149 120.570 -0.127 0.000 2.304 201 I HA 0.457 4.626 4.170 -0.002 0.000 0.291 201 I C 1.071 177.180 176.117 -0.013 0.000 1.018 201 I CA 0.046 61.306 61.300 -0.066 0.000 1.260 201 I CB 0.502 38.446 38.000 -0.093 0.000 1.390 201 I HN 0.099 nan 8.210 nan 0.000 0.475 202 G N 7.700 116.510 108.800 0.016 0.000 2.396 202 G HA2 -0.117 3.842 3.960 -0.002 0.000 0.254 202 G HA3 -0.117 3.842 3.960 -0.002 0.000 0.254 202 G C -2.465 172.470 174.900 0.059 0.000 1.248 202 G CA -0.569 44.559 45.100 0.048 0.000 1.033 202 G HN 0.376 nan 8.290 nan 0.000 0.502 203 P HA 0.051 nan 4.420 nan 0.000 0.225 203 P C 1.556 178.858 177.300 0.004 0.000 1.148 203 P CA 2.083 65.204 63.100 0.035 0.000 0.779 203 P CB -0.137 31.550 31.700 -0.021 0.000 0.780 204 A N 0.750 123.598 122.820 0.047 0.000 2.235 204 A HA -0.088 4.231 4.320 -0.002 0.000 0.208 204 A C 2.158 179.861 177.584 0.199 0.000 1.172 204 A CA 0.485 52.580 52.037 0.096 0.000 0.786 204 A CB -1.006 18.126 19.000 0.220 0.000 0.804 204 A HN 0.359 nan 8.150 nan 0.000 0.479 205 E N 0.350 120.628 120.200 0.129 0.000 2.130 205 E HA -0.259 4.090 4.350 -0.002 0.000 0.196 205 E C 1.551 178.226 176.600 0.125 0.000 0.998 205 E CA 1.781 58.263 56.400 0.138 0.000 0.806 205 E CB -1.124 28.617 29.700 0.069 0.000 0.738 205 E HN 0.574 nan 8.360 nan 0.000 0.459 206 T N -1.042 113.526 114.554 0.023 0.000 3.160 206 T HA 0.084 4.433 4.350 -0.002 0.000 0.257 206 T C 1.656 176.239 174.700 -0.194 0.000 1.147 206 T CA 0.376 62.449 62.100 -0.045 0.000 1.064 206 T CB -0.162 68.662 68.868 -0.072 0.000 0.949 206 T HN 0.203 nan 8.240 nan 0.000 0.526 207 L N -1.503 119.564 121.223 -0.260 0.000 2.638 207 L HA 0.438 4.777 4.340 -0.002 0.000 0.232 207 L C 0.300 177.053 176.870 -0.196 0.000 1.099 207 L CA -0.052 54.411 54.840 -0.630 0.000 0.883 207 L CB 0.058 41.622 42.059 -0.826 0.000 1.136 207 L HN 0.170 nan 8.230 nan 0.000 0.492 208 F N 2.023 122.037 119.950 0.107 0.000 2.732 208 F HA 0.226 4.752 4.527 -0.002 0.000 0.312 208 F C 0.314 176.246 175.800 0.219 0.000 1.240 208 F CA -0.853 57.280 58.000 0.222 0.000 1.211 208 F CB -0.219 38.866 39.000 0.141 0.000 1.331 208 F HN 0.206 nan 8.300 nan 0.000 0.537 209 N N -2.264 116.590 118.700 0.257 0.000 2.825 209 N HA 0.206 4.945 4.740 -0.002 0.000 0.253 209 N C 0.344 175.643 175.510 -0.352 0.000 1.426 209 N CA -0.858 52.109 53.050 -0.138 0.000 0.851 209 N CB 0.791 39.257 38.487 -0.035 0.000 1.470 209 N HN -0.105 nan 8.380 nan 0.000 0.517 210 Q N 0.605 119.899 119.800 -0.843 0.000 2.084 210 Q HA -0.144 4.195 4.340 -0.002 0.000 0.202 210 Q C 1.323 177.291 176.000 -0.053 0.000 0.978 210 Q CA 2.384 57.888 55.803 -0.498 0.000 0.844 210 Q CB -0.535 27.955 28.738 -0.414 0.000 0.898 210 Q HN 0.781 nan 8.270 nan 0.000 0.426 211 N N -1.014 117.670 118.700 -0.027 0.000 2.104 211 N HA -0.201 4.538 4.740 -0.002 0.000 0.190 211 N C 1.400 176.989 175.510 0.132 0.000 1.024 211 N CA 1.524 54.605 53.050 0.052 0.000 0.853 211 N CB -0.494 38.023 38.487 0.050 0.000 1.008 211 N HN 0.339 nan 8.380 nan 0.000 0.424 212 F N -0.051 119.925 119.950 0.043 0.000 2.171 212 F HA -0.093 4.433 4.527 -0.002 0.000 0.300 212 F C 1.435 177.223 175.800 -0.020 0.000 1.090 212 F CA 1.242 59.251 58.000 0.014 0.000 1.293 212 F CB -0.615 38.385 39.000 -0.002 0.000 1.013 212 F HN 0.118 nan 8.300 nan 0.000 0.486 213 Y N 0.590 120.891 120.300 0.000 0.000 2.373 213 Y HA -0.121 4.428 4.550 -0.002 0.000 0.293 213 Y C 2.358 178.264 175.900 0.009 0.000 1.129 213 Y CA 1.574 59.685 58.100 0.019 0.000 1.226 213 Y CB -0.634 37.935 38.460 0.182 0.000 1.000 213 Y HN 0.166 nan 8.280 nan 0.000 0.549 214 E N 0.078 120.326 120.200 0.079 0.000 2.077 214 E HA -0.207 4.142 4.350 -0.002 0.000 0.193 214 E C 1.973 178.557 176.600 -0.026 0.000 0.989 214 E CA 1.310 57.717 56.400 0.011 0.000 0.800 214 E CB -0.083 29.613 29.700 -0.008 0.000 0.746 214 E HN 0.435 nan 8.360 nan 0.000 0.452 215 K N 0.474 120.813 120.400 -0.102 0.000 2.057 215 K HA -0.113 4.206 4.320 -0.002 0.000 0.207 215 K C 2.126 178.595 176.600 -0.218 0.000 1.049 215 K CA 1.020 57.217 56.287 -0.150 0.000 0.931 215 K CB -0.109 32.297 32.500 -0.156 0.000 0.714 215 K HN 0.103 nan 8.250 nan 0.000 0.440 216 I N 0.018 120.354 120.570 -0.390 0.000 2.179 216 I HA -0.319 3.850 4.170 -0.002 0.000 0.242 216 I C 2.309 178.393 176.117 -0.055 0.000 1.088 216 I CA 1.324 62.444 61.300 -0.300 0.000 1.357 216 I CB -0.257 37.473 38.000 -0.450 0.000 1.051 216 I HN 0.149 nan 8.210 nan 0.000 0.409 217 Y N 1.558 121.774 120.300 -0.141 0.000 2.145 217 Y HA -0.315 4.234 4.550 -0.002 0.000 0.286 217 Y C 2.509 178.299 175.900 -0.184 0.000 1.145 217 Y CA 2.021 59.965 58.100 -0.259 0.000 1.148 217 Y CB -0.361 37.820 38.460 -0.465 0.000 0.981 217 Y HN 0.178 nan 8.280 nan 0.000 0.507 218 N N 0.109 118.816 118.700 0.012 0.000 2.166 218 N HA -0.190 4.549 4.740 -0.002 0.000 0.186 218 N C 1.861 177.316 175.510 -0.092 0.000 1.019 218 N CA 1.167 54.196 53.050 -0.034 0.000 0.856 218 N CB -0.204 38.278 38.487 -0.009 0.000 0.993 218 N HN 0.475 nan 8.380 nan 0.000 0.426 219 A N 1.343 124.121 122.820 -0.070 0.000 2.015 219 A HA 0.067 4.385 4.320 -0.002 0.000 0.219 219 A C 1.314 178.899 177.584 0.001 0.000 1.163 219 A CA 0.311 52.337 52.037 -0.019 0.000 0.646 219 A CB -0.283 18.756 19.000 0.065 0.000 0.806 219 A HN 0.261 nan 8.150 nan 0.000 0.448 220 L N 0.513 121.703 121.223 -0.054 0.000 2.452 220 L HA 0.115 4.454 4.340 -0.002 0.000 0.267 220 L C 0.597 177.380 176.870 -0.144 0.000 1.188 220 L CA -0.406 54.395 54.840 -0.065 0.000 0.821 220 L CB 0.610 42.599 42.059 -0.117 0.000 1.102 220 L HN 0.259 nan 8.230 nan 0.000 0.470 221 K N 2.570 122.904 120.400 -0.110 0.000 2.187 221 K HA 0.071 4.390 4.320 -0.002 0.000 0.247 221 K C -1.594 174.899 176.600 -0.177 0.000 1.019 221 K CA -1.257 54.954 56.287 -0.127 0.000 0.893 221 K CB 0.254 32.703 32.500 -0.085 0.000 1.025 221 K HN 0.300 nan 8.250 nan 0.000 0.500 222 P HA -0.092 nan 4.420 nan 0.000 0.220 222 P C 0.001 177.195 177.300 -0.178 0.000 1.148 222 P CA 1.278 64.280 63.100 -0.164 0.000 0.803 222 P CB 0.254 31.892 31.700 -0.103 0.000 0.782 223 N N -1.002 117.597 118.700 -0.169 0.000 2.328 223 N HA 0.165 4.904 4.740 -0.002 0.000 0.247 223 N C 0.721 176.002 175.510 -0.381 0.000 1.165 223 N CA 0.028 52.941 53.050 -0.228 0.000 0.873 223 N CB 0.059 38.468 38.487 -0.131 0.000 1.125 223 N HN 0.014 nan 8.380 nan 0.000 0.513 224 G N -0.348 108.265 108.800 -0.311 0.000 2.634 224 G HA2 0.351 4.310 3.960 -0.002 0.000 0.255 224 G HA3 0.351 4.310 3.960 -0.002 0.000 0.255 224 G C -0.983 173.665 174.900 -0.420 0.000 1.205 224 G CA 0.019 44.966 45.100 -0.254 0.000 0.884 224 G HN 0.115 nan 8.290 nan 0.000 0.549 225 Y N -1.618 118.705 120.300 0.038 0.000 2.512 225 Y HA 0.521 5.070 4.550 -0.002 0.000 0.348 225 Y C 0.099 175.986 175.900 -0.022 0.000 0.990 225 Y CA -0.929 57.180 58.100 0.015 0.000 1.033 225 Y CB 2.245 40.700 38.460 -0.009 0.000 1.259 225 Y HN 0.653 nan 8.280 nan 0.000 0.461 226 C N 4.131 123.464 119.300 0.055 0.000 2.498 226 C HA 0.932 5.391 4.460 -0.002 0.000 0.316 226 C C -0.915 174.044 174.990 -0.052 0.000 1.209 226 C CA -0.522 58.477 59.018 -0.032 0.000 1.518 226 C CB -0.113 27.579 27.740 -0.080 0.000 2.147 226 C HN 0.779 nan 8.230 nan 0.000 0.483 227 V N 3.207 123.093 119.914 -0.046 0.000 2.823 227 V HA 1.032 5.151 4.120 -0.002 0.000 0.312 227 V C -0.258 175.813 176.094 -0.038 0.000 1.072 227 V CA -0.179 62.091 62.300 -0.050 0.000 0.937 227 V CB 1.373 33.146 31.823 -0.084 0.000 1.013 227 V HN 1.625 nan 8.190 nan 0.000 0.430 228 A N 2.776 125.593 122.820 -0.006 0.000 2.486 228 A HA 0.648 4.967 4.320 -0.002 0.000 0.300 228 A C -0.502 177.104 177.584 0.038 0.000 1.048 228 A CA -0.707 51.351 52.037 0.036 0.000 0.696 228 A CB 1.881 20.970 19.000 0.149 0.000 1.278 228 A HN 1.066 nan 8.150 nan 0.000 0.405 229 Q N 0.574 120.415 119.800 0.069 0.000 2.286 229 Q HA 0.101 4.439 4.340 -0.002 0.000 0.290 229 Q C -0.464 175.650 176.000 0.189 0.000 1.049 229 Q CA 0.679 56.566 55.803 0.139 0.000 0.923 229 Q CB 0.827 29.694 28.738 0.214 0.000 1.183 229 Q HN 0.896 nan 8.270 nan 0.000 0.383 230 C N 6.349 125.754 119.300 0.174 0.000 3.202 230 C HA 0.218 4.677 4.460 -0.002 0.000 0.237 230 C C -0.930 174.239 174.990 0.298 0.000 2.183 230 C CA -0.318 58.866 59.018 0.277 0.000 1.352 230 C CB -1.096 26.822 27.740 0.295 0.000 2.502 230 C HN 0.988 nan 8.230 nan 0.000 0.524 231 E N 0.447 120.772 120.200 0.209 0.000 8.957 231 E HA -0.189 4.160 4.350 -0.002 0.000 0.219 231 E C -0.282 176.514 176.600 0.326 0.000 1.448 231 E CA 1.016 57.551 56.400 0.225 0.000 2.519 231 E CB -1.060 28.722 29.700 0.138 0.000 1.189 231 E HN 0.579 nan 8.360 nan 0.000 0.444 232 S N 0.081 116.062 115.700 0.469 0.000 2.442 232 S HA 0.388 4.857 4.470 -0.002 0.000 0.297 232 S C 1.352 176.077 174.600 0.210 0.000 1.131 232 S CA -0.075 58.292 58.200 0.278 0.000 1.092 232 S CB 0.321 63.620 63.200 0.165 0.000 0.998 232 S HN 0.459 nan 8.310 nan 0.000 0.478 233 L N 3.350 124.662 121.223 0.150 0.000 2.456 233 L HA 0.285 4.624 4.340 -0.002 0.000 0.224 233 L C 1.429 178.313 176.870 0.024 0.000 1.148 233 L CA 1.000 55.836 54.840 -0.006 0.000 0.825 233 L CB -0.757 41.195 42.059 -0.178 0.000 0.937 233 L HN 0.686 nan 8.230 nan 0.000 0.450 234 W N 0.593 121.968 121.300 0.126 0.000 2.770 234 W HA 0.224 4.882 4.660 -0.002 0.000 0.256 234 W C 1.908 178.411 176.519 -0.027 0.000 1.291 234 W CA 0.761 58.160 57.345 0.089 0.000 1.396 234 W CB 0.233 29.712 29.460 0.032 0.000 1.114 234 W HN 0.322 nan 8.180 nan 0.000 0.637 235 I N -5.767 114.848 120.570 0.075 0.000 4.864 235 I HA 0.246 4.414 4.170 -0.002 0.000 0.337 235 I C 0.416 176.479 176.117 -0.089 0.000 1.283 235 I CA -0.058 61.196 61.300 -0.078 0.000 1.350 235 I CB -0.078 37.790 38.000 -0.220 0.000 1.412 235 I HN -0.160 nan 8.210 nan 0.000 0.487 236 H N 0.908 120.056 119.070 0.130 0.000 2.472 236 H HA 0.397 4.952 4.556 -0.002 0.000 0.287 236 H C 1.420 176.771 175.328 0.038 0.000 1.112 236 H CA -0.355 55.746 56.048 0.088 0.000 1.021 236 H CB 0.985 30.808 29.762 0.102 0.000 1.635 236 H HN 0.036 nan 8.280 nan 0.000 0.559 237 V N 0.155 120.136 119.914 0.112 0.000 2.407 237 V HA -0.208 3.911 4.120 -0.002 0.000 0.248 237 V C 2.572 178.673 176.094 0.010 0.000 1.055 237 V CA 2.135 64.455 62.300 0.033 0.000 1.049 237 V CB -0.604 31.246 31.823 0.045 0.000 0.662 237 V HN 0.756 nan 8.190 nan 0.000 0.455 238 G N -0.296 108.526 108.800 0.035 0.000 2.476 238 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.218 238 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.218 238 G C 1.702 176.598 174.900 -0.007 0.000 1.164 238 G CA 1.705 46.812 45.100 0.011 0.000 0.768 238 G HN 0.463 nan 8.290 nan 0.000 0.560 239 T N 1.239 115.806 114.554 0.023 0.000 2.746 239 T HA -0.054 4.294 4.350 -0.002 0.000 0.267 239 T C 2.410 177.112 174.700 0.003 0.000 1.039 239 T CA 1.067 63.172 62.100 0.008 0.000 1.142 239 T CB -0.179 68.684 68.868 -0.007 0.000 0.866 239 T HN 0.252 nan 8.240 nan 0.000 0.444 240 I N 0.757 121.331 120.570 0.006 0.000 2.163 240 I HA -0.236 3.933 4.170 -0.002 0.000 0.243 240 I C 2.532 178.583 176.117 -0.110 0.000 1.085 240 I CA 1.507 62.779 61.300 -0.047 0.000 1.347 240 I CB -0.274 37.617 38.000 -0.182 0.000 1.044 240 I HN 0.199 nan 8.210 nan 0.000 0.408 241 K N 0.374 120.703 120.400 -0.119 0.000 2.057 241 K HA -0.158 4.161 4.320 -0.002 0.000 0.207 241 K C 1.932 178.413 176.600 -0.198 0.000 1.049 241 K CA 1.442 57.647 56.287 -0.136 0.000 0.931 241 K CB -0.233 32.206 32.500 -0.101 0.000 0.714 241 K HN 0.267 nan 8.250 nan 0.000 0.440 242 N N 0.437 118.996 118.700 -0.235 0.000 2.084 242 N HA -0.109 4.630 4.740 -0.002 0.000 0.190 242 N C 1.678 176.704 175.510 -0.806 0.000 1.030 242 N CA 1.263 54.027 53.050 -0.476 0.000 0.849 242 N CB -0.090 38.197 38.487 -0.332 0.000 1.012 242 N HN 0.105 nan 8.380 nan 0.000 0.423 243 M N 0.505 119.861 119.600 -0.406 0.000 2.132 243 M HA 0.029 4.508 4.480 -0.002 0.000 0.263 243 M C 2.185 178.335 176.300 -0.251 0.000 1.065 243 M CA 0.832 55.962 55.300 -0.284 0.000 1.122 243 M CB -0.980 31.614 32.600 -0.009 0.000 1.365 243 M HN 0.090 nan 8.290 nan 0.000 0.411 244 I N -0.056 120.419 120.570 -0.158 0.000 2.208 244 I HA -0.227 3.942 4.170 -0.002 0.000 0.245 244 I C 2.562 178.620 176.117 -0.098 0.000 1.097 244 I CA 1.424 62.673 61.300 -0.086 0.000 1.363 244 I CB -1.046 36.920 38.000 -0.056 0.000 1.051 244 I HN 0.336 nan 8.210 nan 0.000 0.413 245 G N 0.382 109.072 108.800 -0.184 0.000 2.446 245 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.217 245 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.217 245 G C 1.416 176.296 174.900 -0.034 0.000 1.168 245 G CA 0.772 45.789 45.100 -0.139 0.000 0.771 245 G HN 0.250 nan 8.290 nan 0.000 0.551 246 Y N 1.263 121.531 120.300 -0.053 0.000 2.181 246 Y HA 0.056 4.605 4.550 -0.002 0.000 0.288 246 Y C 3.103 178.994 175.900 -0.016 0.000 1.146 246 Y CA 0.233 58.298 58.100 -0.058 0.000 1.164 246 Y CB -1.104 37.269 38.460 -0.146 0.000 0.982 246 Y HN 0.273 nan 8.280 nan 0.000 0.515 247 A N 0.041 122.925 122.820 0.107 0.000 1.968 247 A HA -0.138 4.181 4.320 -0.002 0.000 0.217 247 A C 2.202 179.972 177.584 0.310 0.000 1.169 247 A CA 1.290 53.490 52.037 0.272 0.000 0.638 247 A CB -0.490 18.590 19.000 0.134 0.000 0.812 247 A HN 0.384 nan 8.150 nan 0.000 0.446 248 K N -0.074 120.422 120.400 0.160 0.000 2.211 248 K HA -0.078 4.241 4.320 -0.002 0.000 0.203 248 K C 1.630 178.281 176.600 0.086 0.000 1.050 248 K CA 0.995 57.357 56.287 0.124 0.000 0.945 248 K CB -0.027 32.512 32.500 0.064 0.000 0.732 248 K HN 0.259 nan 8.250 nan 0.000 0.451 249 K N 0.536 120.979 120.400 0.071 0.000 2.280 249 K HA -0.091 4.228 4.320 -0.002 0.000 0.202 249 K C 1.863 178.414 176.600 -0.080 0.000 1.047 249 K CA 1.082 57.376 56.287 0.012 0.000 0.942 249 K CB 0.082 32.601 32.500 0.031 0.000 0.739 249 K HN 0.206 nan 8.250 nan 0.000 0.457 250 L N -1.582 119.583 121.223 -0.096 0.000 2.519 250 L HA 0.186 4.525 4.340 -0.002 0.000 0.194 250 L C 0.500 177.106 176.870 -0.439 0.000 1.072 250 L CA -0.026 54.532 54.840 -0.469 0.000 0.845 250 L CB 0.009 41.709 42.059 -0.600 0.000 1.138 250 L HN -0.128 nan 8.230 nan 0.000 0.487 251 F N 0.563 120.534 119.950 0.036 0.000 2.385 251 F HA 0.231 4.757 4.527 -0.002 0.000 0.336 251 F C 1.526 177.394 175.800 0.112 0.000 1.100 251 F CA -0.352 57.770 58.000 0.202 0.000 1.116 251 F CB 0.877 40.014 39.000 0.228 0.000 1.166 251 F HN -0.193 nan 8.300 nan 0.000 0.511 252 K N 0.788 121.362 120.400 0.291 0.000 2.147 252 K HA -0.132 4.187 4.320 -0.002 0.000 0.205 252 K C 0.350 177.046 176.600 0.161 0.000 1.049 252 K CA 1.309 57.700 56.287 0.173 0.000 0.936 252 K CB 0.042 32.622 32.500 0.134 0.000 0.722 252 K HN 0.294 nan 8.250 nan 0.000 0.446 253 K N 0.433 120.953 120.400 0.200 0.000 2.507 253 K HA 0.260 4.578 4.320 -0.002 0.000 0.251 253 K C -1.750 174.933 176.600 0.138 0.000 0.943 253 K CA -0.441 55.931 56.287 0.142 0.000 0.794 253 K CB 1.983 34.553 32.500 0.117 0.000 1.188 253 K HN -0.286 nan 8.250 nan 0.000 0.428 254 V N 3.979 123.960 119.914 0.111 0.000 2.525 254 V HA 0.515 4.634 4.120 -0.002 0.000 0.299 254 V C -0.744 175.417 176.094 0.112 0.000 1.034 254 V CA -0.687 61.668 62.300 0.092 0.000 0.863 254 V CB 1.721 33.601 31.823 0.095 0.000 0.999 254 V HN 0.831 nan 8.190 nan 0.000 0.423 255 E N 2.690 122.981 120.200 0.152 0.000 2.410 255 E HA 0.653 5.001 4.350 -0.002 0.000 0.269 255 E C -1.941 174.842 176.600 0.305 0.000 0.937 255 E CA -0.892 55.655 56.400 0.245 0.000 0.793 255 E CB 3.190 33.054 29.700 0.274 0.000 1.314 255 E HN 0.617 nan 8.360 nan 0.000 0.447 256 Y N 0.239 120.643 120.300 0.173 0.000 2.421 256 Y HA 0.634 5.183 4.550 -0.002 0.000 0.339 256 Y C -1.639 174.158 175.900 -0.173 0.000 0.996 256 Y CA -0.587 57.513 58.100 0.001 0.000 1.046 256 Y CB 1.608 40.050 38.460 -0.029 0.000 1.226 256 Y HN 0.617 nan 8.280 nan 0.000 0.445 257 A N 4.676 127.017 122.820 -0.798 0.000 2.401 257 A HA 0.625 4.944 4.320 -0.002 0.000 0.310 257 A C -1.568 175.609 177.584 -0.679 0.000 1.075 257 A CA -0.864 50.619 52.037 -0.924 0.000 0.746 257 A CB 1.368 19.447 19.000 -1.535 0.000 1.277 257 A HN 0.749 nan 8.150 nan 0.000 0.425 258 N N 0.432 118.911 118.700 -0.368 0.000 2.405 258 N HA 0.698 5.437 4.740 -0.002 0.000 0.299 258 N C -1.219 174.223 175.510 -0.114 0.000 1.075 258 N CA -0.332 52.612 53.050 -0.177 0.000 0.884 258 N CB 0.874 39.346 38.487 -0.025 0.000 1.194 258 N HN 0.527 nan 8.380 nan 0.000 0.491 259 I N 0.832 121.364 120.570 -0.063 0.000 2.465 259 I HA 0.249 4.418 4.170 -0.002 0.000 0.291 259 I C -0.142 175.996 176.117 0.035 0.000 1.014 259 I CA -0.941 60.332 61.300 -0.045 0.000 1.093 259 I CB 1.947 39.862 38.000 -0.142 0.000 1.267 259 I HN 0.409 nan 8.210 nan 0.000 0.431 260 S N 7.534 123.316 115.700 0.137 0.000 2.448 260 S HA 0.577 5.046 4.470 -0.002 0.000 0.279 260 S C -0.622 174.003 174.600 0.042 0.000 1.195 260 S CA -0.279 58.003 58.200 0.137 0.000 1.051 260 S CB 0.097 63.428 63.200 0.219 0.000 0.948 260 S HN 0.534 nan 8.310 nan 0.000 0.493 261 I N 7.449 127.993 120.570 -0.044 0.000 2.599 261 I HA 0.402 4.571 4.170 -0.002 0.000 0.285 261 I C -2.166 173.818 176.117 -0.222 0.000 1.168 261 I CA -2.138 59.054 61.300 -0.180 0.000 1.060 261 I CB 2.347 40.161 38.000 -0.310 0.000 1.249 261 I HN 0.456 nan 8.210 nan 0.000 0.442 262 P HA -0.058 nan 4.420 nan 0.000 0.226 262 P C 0.951 177.915 177.300 -0.560 0.000 1.153 262 P CA 1.141 64.084 63.100 -0.262 0.000 0.777 262 P CB -0.119 31.546 31.700 -0.058 0.000 0.794 263 T N -5.797 108.443 114.554 -0.523 0.000 3.105 263 T HA 0.138 4.486 4.350 -0.002 0.000 0.253 263 T C 0.190 174.635 174.700 -0.425 0.000 1.047 263 T CA -0.303 61.446 62.100 -0.585 0.000 0.944 263 T CB -0.555 68.098 68.868 -0.359 0.000 1.016 263 T HN -0.169 nan 8.240 nan 0.000 0.544 264 Y N 1.624 121.690 120.300 -0.389 0.000 2.420 264 Y HA 0.542 5.091 4.550 -0.002 0.000 0.334 264 Y C -2.546 173.090 175.900 -0.439 0.000 1.094 264 Y CA -3.907 53.971 58.100 -0.369 0.000 1.126 264 Y CB 0.794 39.084 38.460 -0.283 0.000 1.217 264 Y HN -0.051 nan 8.280 nan 0.000 0.462 265 P HA 0.018 nan 4.420 nan 0.000 0.262 265 P C -0.041 177.098 177.300 -0.269 0.000 1.182 265 P CA 0.708 63.479 63.100 -0.548 0.000 0.761 265 P CB 0.242 31.323 31.700 -1.032 0.000 0.795 266 C N 2.020 121.182 119.300 -0.230 0.000 4.933 266 C HA -0.112 4.347 4.460 -0.002 0.000 0.249 266 C C 1.602 176.535 174.990 -0.095 0.000 1.406 266 C CA 0.900 59.837 59.018 -0.135 0.000 1.505 266 C CB -2.520 25.225 27.740 0.008 0.000 1.870 266 C HN 1.001 nan 8.230 nan 0.000 0.651 267 G N -0.739 107.974 108.800 -0.146 0.000 2.143 267 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.248 267 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.248 267 G C 0.159 175.054 174.900 -0.009 0.000 0.991 267 G CA 0.800 45.826 45.100 -0.123 0.000 0.689 267 G HN 2.400 nan 8.290 nan 0.000 0.522 268 C N -1.652 117.685 119.300 0.061 0.000 3.239 268 C HA 0.902 5.361 4.460 -0.002 0.000 0.317 268 C C -0.525 174.546 174.990 0.135 0.000 1.310 268 C CA -1.378 57.708 59.018 0.112 0.000 1.371 268 C CB 1.909 29.751 27.740 0.171 0.000 1.714 268 C HN 1.023 nan 8.230 nan 0.000 0.473 269 I N 0.705 121.352 120.570 0.128 0.000 2.827 269 I HA 0.719 4.888 4.170 -0.002 0.000 0.298 269 I C 0.195 176.337 176.117 0.042 0.000 1.235 269 I CA -0.043 61.328 61.300 0.118 0.000 1.021 269 I CB 2.309 40.382 38.000 0.122 0.000 1.259 269 I HN 1.211 nan 8.210 nan 0.000 0.427 270 G N 5.888 114.695 108.800 0.012 0.000 2.461 270 G HA2 0.707 4.666 3.960 -0.002 0.000 0.329 270 G HA3 0.707 4.666 3.960 -0.002 0.000 0.329 270 G C -1.110 173.543 174.900 -0.412 0.000 1.170 270 G CA -0.616 44.268 45.100 -0.360 0.000 0.935 270 G HN 0.513 nan 8.290 nan 0.000 0.492 271 I N 0.776 120.931 120.570 -0.691 0.000 2.410 271 I HA 0.231 4.400 4.170 -0.002 0.000 0.286 271 I C -0.676 175.194 176.117 -0.411 0.000 1.009 271 I CA -0.760 60.288 61.300 -0.419 0.000 1.111 271 I CB 1.936 39.709 38.000 -0.377 0.000 1.262 271 I HN 0.229 nan 8.210 nan 0.000 0.443 272 L N 7.308 128.453 121.223 -0.130 0.000 2.361 272 L HA 0.325 4.664 4.340 -0.002 0.000 0.278 272 L C -0.660 176.213 176.870 0.005 0.000 1.113 272 L CA 0.489 55.343 54.840 0.023 0.000 0.849 272 L CB 0.401 42.533 42.059 0.121 0.000 1.155 272 L HN 0.679 nan 8.230 nan 0.000 0.452 273 C N 4.873 124.198 119.300 0.042 0.000 2.301 273 C HA 0.533 4.992 4.460 -0.002 0.000 0.323 273 C C -0.314 174.672 174.990 -0.007 0.000 1.265 273 C CA -0.977 58.074 59.018 0.053 0.000 1.503 273 C CB -0.209 27.659 27.740 0.213 0.000 2.195 273 C HN 0.884 nan 8.230 nan 0.000 0.477 274 C N 3.073 122.280 119.300 -0.156 0.000 2.345 274 C HA 0.770 5.229 4.460 -0.002 0.000 0.323 274 C C 0.268 175.113 174.990 -0.242 0.000 1.276 274 C CA -0.357 58.377 59.018 -0.474 0.000 1.543 274 C CB 0.298 27.190 27.740 -1.413 0.000 2.211 274 C HN 0.931 nan 8.230 nan 0.000 0.493 275 S N 1.624 117.345 115.700 0.035 0.000 2.500 275 S HA 0.363 4.831 4.470 -0.002 0.000 0.301 275 S C 0.525 175.310 174.600 0.308 0.000 1.092 275 S CA -0.769 57.541 58.200 0.183 0.000 1.030 275 S CB 1.716 65.077 63.200 0.268 0.000 1.031 275 S HN 0.709 nan 8.310 nan 0.000 0.483 276 K N 0.948 121.435 120.400 0.146 0.000 2.305 276 K HA 0.019 4.338 4.320 -0.002 0.000 0.199 276 K C 1.075 177.710 176.600 0.057 0.000 1.047 276 K CA 0.713 57.078 56.287 0.130 0.000 0.976 276 K CB -0.052 32.389 32.500 -0.098 0.000 0.765 276 K HN 0.809 nan 8.250 nan 0.000 0.474 277 T N -0.716 113.836 114.554 -0.003 0.000 2.824 277 T HA 0.108 4.457 4.350 -0.002 0.000 0.277 277 T C 0.605 175.348 174.700 0.071 0.000 0.975 277 T CA -0.703 61.412 62.100 0.025 0.000 0.966 277 T CB 0.912 69.790 68.868 0.017 0.000 1.054 277 T HN -0.151 nan 8.240 nan 0.000 0.533 278 D N 0.407 120.843 120.400 0.059 0.000 2.277 278 D HA 0.010 4.649 4.640 -0.002 0.000 0.208 278 D C 2.310 178.645 176.300 0.058 0.000 0.962 278 D CA 1.413 55.447 54.000 0.057 0.000 0.865 278 D CB -0.518 40.306 40.800 0.040 0.000 0.939 278 D HN 0.831 nan 8.370 nan 0.000 0.510 279 T N -2.431 112.164 114.554 0.068 0.000 2.985 279 T HA 0.303 4.652 4.350 -0.002 0.000 0.266 279 T C 1.393 176.127 174.700 0.056 0.000 1.076 279 T CA 0.506 62.640 62.100 0.057 0.000 1.135 279 T CB -0.141 68.761 68.868 0.057 0.000 0.890 279 T HN 0.277 nan 8.240 nan 0.000 0.480 280 G N 1.268 110.139 108.800 0.119 0.000 2.642 280 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.231 280 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.231 280 G C 0.011 174.927 174.900 0.027 0.000 1.338 280 G CA -0.108 45.046 45.100 0.090 0.000 0.883 280 G HN 0.513 nan 8.290 nan 0.000 0.570 281 L N 0.974 122.132 121.223 -0.108 0.000 3.016 281 L HA 0.257 4.595 4.340 -0.002 0.000 0.267 281 L C 2.608 179.311 176.870 -0.278 0.000 1.182 281 L CA 0.999 55.750 54.840 -0.149 0.000 0.997 281 L CB 0.645 42.691 42.059 -0.022 0.000 1.354 281 L HN 0.903 nan 8.230 nan 0.000 0.569 282 T N -3.661 110.571 114.554 -0.536 0.000 3.088 282 T HA 0.069 4.418 4.350 -0.002 0.000 0.259 282 T C 0.717 175.211 174.700 -0.344 0.000 1.122 282 T CA 0.257 61.931 62.100 -0.711 0.000 1.095 282 T CB -0.062 68.385 68.868 -0.701 0.000 0.930 282 T HN 0.043 nan 8.240 nan 0.000 0.508 283 K N 2.685 122.894 120.400 -0.318 0.000 2.535 283 K HA 0.441 4.760 4.320 -0.002 0.000 0.253 283 K C -3.016 173.368 176.600 -0.359 0.000 0.953 283 K CA -2.332 53.746 56.287 -0.348 0.000 0.863 283 K CB 2.014 34.400 32.500 -0.190 0.000 1.111 283 K HN 0.087 nan 8.250 nan 0.000 0.431 284 P HA 0.050 nan 4.420 nan 0.000 0.269 284 P C -0.644 176.639 177.300 -0.029 0.000 1.209 284 P CA -0.078 62.873 63.100 -0.247 0.000 0.776 284 P CB 0.632 32.247 31.700 -0.141 0.000 0.876 285 N N 0.339 119.041 118.700 0.002 0.000 2.236 285 N HA 0.047 4.786 4.740 -0.002 0.000 0.196 285 N C 0.326 175.857 175.510 0.036 0.000 1.114 285 N CA -0.141 52.922 53.050 0.022 0.000 0.859 285 N CB 0.164 38.657 38.487 0.011 0.000 0.982 285 N HN 0.476 nan 8.380 nan 0.000 0.493 286 K N -0.561 119.874 120.400 0.058 0.000 2.548 286 K HA 0.418 4.737 4.320 -0.002 0.000 0.282 286 K C -1.612 175.021 176.600 0.054 0.000 1.006 286 K CA -0.958 55.350 56.287 0.035 0.000 0.892 286 K CB 1.767 34.289 32.500 0.037 0.000 1.499 286 K HN -0.266 nan 8.250 nan 0.000 0.433 287 K N 1.277 121.665 120.400 -0.020 0.000 2.318 287 K HA 0.428 4.747 4.320 -0.002 0.000 0.249 287 K C -0.774 175.754 176.600 -0.121 0.000 0.942 287 K CA -0.897 55.372 56.287 -0.029 0.000 0.808 287 K CB 1.925 34.348 32.500 -0.128 0.000 1.189 287 K HN 0.435 nan 8.250 nan 0.000 0.428 288 L N 3.198 124.323 121.223 -0.164 0.000 2.353 288 L HA 0.249 4.587 4.340 -0.002 0.000 0.269 288 L C 0.497 177.285 176.870 -0.136 0.000 1.085 288 L CA 0.118 54.690 54.840 -0.446 0.000 0.938 288 L CB 0.039 41.615 42.059 -0.805 0.000 1.312 288 L HN 0.733 nan 8.230 nan 0.000 0.429 289 E N -0.059 120.115 120.200 -0.044 0.000 2.485 289 E HA 0.036 4.385 4.350 -0.002 0.000 0.213 289 E C 0.832 177.472 176.600 0.067 0.000 0.923 289 E CA -0.087 56.323 56.400 0.017 0.000 1.054 289 E CB 0.867 30.556 29.700 -0.018 0.000 1.077 289 E HN 0.634 nan 8.360 nan 0.000 0.509 290 S N 1.038 116.814 115.700 0.127 0.000 2.608 290 S HA 0.067 4.536 4.470 -0.002 0.000 0.261 290 S C 1.128 175.782 174.600 0.090 0.000 1.314 290 S CA -0.366 57.902 58.200 0.112 0.000 0.992 290 S CB 1.733 65.016 63.200 0.138 0.000 0.935 290 S HN 0.100 nan 8.310 nan 0.000 0.564 291 K N 0.506 120.916 120.400 0.017 0.000 2.113 291 K HA -0.192 4.127 4.320 -0.002 0.000 0.208 291 K C 1.620 178.161 176.600 -0.099 0.000 1.047 291 K CA 1.920 58.189 56.287 -0.029 0.000 0.928 291 K CB -0.352 32.125 32.500 -0.038 0.000 0.716 291 K HN 0.676 nan 8.250 nan 0.000 0.446 292 E N -0.456 119.622 120.200 -0.202 0.000 2.265 292 E HA -0.137 4.212 4.350 -0.002 0.000 0.196 292 E C 0.744 176.947 176.600 -0.663 0.000 0.996 292 E CA 1.150 57.259 56.400 -0.485 0.000 0.832 292 E CB -0.012 29.231 29.700 -0.761 0.000 0.756 292 E HN 0.403 nan 8.360 nan 0.000 0.491 293 F N -1.393 118.483 119.950 -0.124 0.000 2.661 293 F HA 0.412 4.938 4.527 -0.002 0.000 0.306 293 F C 1.738 177.491 175.800 -0.079 0.000 1.094 293 F CA -0.016 57.902 58.000 -0.136 0.000 1.254 293 F CB 0.004 38.883 39.000 -0.202 0.000 1.040 293 F HN -0.047 nan 8.300 nan 0.000 0.562 294 A N 0.650 123.496 122.820 0.043 0.000 2.032 294 A HA -0.237 4.081 4.320 -0.002 0.000 0.221 294 A C 1.854 179.444 177.584 0.009 0.000 1.165 294 A CA 2.150 54.200 52.037 0.022 0.000 0.645 294 A CB -0.671 18.324 19.000 -0.008 0.000 0.807 294 A HN 0.429 nan 8.150 nan 0.000 0.453 295 D N -0.523 119.875 120.400 -0.003 0.000 2.328 295 D HA 0.095 4.734 4.640 -0.002 0.000 0.226 295 D C 0.366 176.669 176.300 0.006 0.000 1.066 295 D CA -0.171 53.821 54.000 -0.013 0.000 0.861 295 D CB -0.657 40.128 40.800 -0.026 0.000 0.912 295 D HN 0.411 nan 8.370 nan 0.000 0.521 296 L N 0.510 121.767 121.223 0.057 0.000 2.455 296 L HA 0.124 4.463 4.340 -0.002 0.000 0.272 296 L C 1.433 178.331 176.870 0.047 0.000 1.174 296 L CA 0.188 55.093 54.840 0.109 0.000 0.869 296 L CB 0.768 42.930 42.059 0.172 0.000 1.130 296 L HN -0.136 nan 8.230 nan 0.000 0.474 297 K N 2.313 122.724 120.400 0.018 0.000 2.373 297 K HA 0.065 4.384 4.320 -0.002 0.000 0.200 297 K C 0.254 176.947 176.600 0.155 0.000 1.054 297 K CA 0.171 56.360 56.287 -0.163 0.000 1.065 297 K CB 0.760 32.740 32.500 -0.867 0.000 0.886 297 K HN 0.562 nan 8.250 nan 0.000 0.546 298 Y N -1.028 119.427 120.300 0.259 0.000 3.116 298 Y HA 0.138 4.686 4.550 -0.002 0.000 0.220 298 Y C -0.212 175.822 175.900 0.223 0.000 0.965 298 Y CA -0.749 57.538 58.100 0.311 0.000 1.476 298 Y CB 0.460 39.176 38.460 0.427 0.000 1.493 298 Y HN -0.107 nan 8.280 nan 0.000 0.423 299 Y N 4.525 125.119 120.300 0.490 0.000 2.717 299 Y HA 0.168 4.717 4.550 -0.002 0.000 0.330 299 Y C -0.421 175.582 175.900 0.173 0.000 1.217 299 Y CA 0.492 58.789 58.100 0.328 0.000 1.506 299 Y CB 0.114 38.761 38.460 0.310 0.000 1.268 299 Y HN 0.457 nan 8.280 nan 0.000 0.561 300 N N 2.981 121.397 118.700 -0.472 0.000 2.853 300 N HA 0.060 4.799 4.740 -0.002 0.000 0.258 300 N C -0.086 175.118 175.510 -0.509 0.000 1.444 300 N CA -0.782 52.065 53.050 -0.340 0.000 0.837 300 N CB -0.094 38.345 38.487 -0.080 0.000 1.489 300 N HN 0.574 nan 8.380 nan 0.000 0.529 301 Y N 0.157 120.306 120.300 -0.253 0.000 2.102 301 Y HA -0.221 4.328 4.550 -0.002 0.000 0.280 301 Y C 1.658 177.484 175.900 -0.124 0.000 1.178 301 Y CA 2.462 60.476 58.100 -0.142 0.000 1.146 301 Y CB -0.008 38.411 38.460 -0.068 0.000 0.968 301 Y HN 0.747 nan 8.280 nan 0.000 0.504 302 E N -0.731 119.396 120.200 -0.122 0.000 2.107 302 E HA -0.164 4.185 4.350 -0.002 0.000 0.191 302 E C 1.823 178.339 176.600 -0.140 0.000 0.982 302 E CA 0.872 57.178 56.400 -0.157 0.000 0.809 302 E CB -0.126 29.553 29.700 -0.034 0.000 0.756 302 E HN 0.506 nan 8.360 nan 0.000 0.459 303 N N 0.288 118.898 118.700 -0.149 0.000 2.223 303 N HA -0.175 4.564 4.740 -0.002 0.000 0.185 303 N C 1.493 176.981 175.510 -0.037 0.000 1.016 303 N CA 0.942 53.928 53.050 -0.107 0.000 0.863 303 N CB -0.506 37.896 38.487 -0.142 0.000 0.983 303 N HN 0.352 nan 8.380 nan 0.000 0.429 304 H N 0.481 119.403 119.070 -0.247 0.000 2.252 304 H HA -0.104 4.451 4.556 -0.002 0.000 0.292 304 H C 1.774 177.174 175.328 0.120 0.000 1.082 304 H CA 2.378 58.401 56.048 -0.042 0.000 1.229 304 H CB 0.092 29.804 29.762 -0.083 0.000 1.353 304 H HN 0.087 nan 8.280 nan 0.000 0.488 305 S N 0.053 115.881 115.700 0.213 0.000 2.383 305 S HA -0.120 4.349 4.470 -0.002 0.000 0.227 305 S C 2.329 177.054 174.600 0.208 0.000 1.026 305 S CA 0.642 58.944 58.200 0.171 0.000 0.981 305 S CB -0.357 62.795 63.200 -0.079 0.000 0.818 305 S HN 0.644 nan 8.310 nan 0.000 0.472 306 A N 1.840 124.721 122.820 0.103 0.000 1.940 306 A HA 0.041 4.360 4.320 -0.002 0.000 0.219 306 A C 2.368 180.003 177.584 0.087 0.000 1.176 306 A CA 1.681 53.762 52.037 0.073 0.000 0.631 306 A CB -1.138 17.873 19.000 0.019 0.000 0.814 306 A HN 0.525 nan 8.150 nan 0.000 0.446 307 A N -1.323 121.542 122.820 0.074 0.000 2.042 307 A HA -0.110 4.209 4.320 -0.002 0.000 0.222 307 A C 1.740 179.211 177.584 -0.189 0.000 1.167 307 A CA 1.614 53.603 52.037 -0.080 0.000 0.649 307 A CB -0.771 18.102 19.000 -0.212 0.000 0.809 307 A HN 0.542 nan 8.150 nan 0.000 0.457 308 F N -0.220 119.735 119.950 0.008 0.000 2.765 308 F HA 0.125 4.651 4.527 -0.002 0.000 0.302 308 F C 0.568 176.375 175.800 0.011 0.000 1.111 308 F CA 0.225 58.233 58.000 0.013 0.000 1.359 308 F CB 0.420 39.432 39.000 0.021 0.000 1.097 308 F HN -0.123 nan 8.300 nan 0.000 0.577 309 K N 2.667 123.152 120.400 0.142 0.000 2.171 309 K HA 0.275 4.594 4.320 -0.002 0.000 0.274 309 K C -0.287 176.324 176.600 0.017 0.000 1.110 309 K CA 0.249 56.578 56.287 0.070 0.000 0.952 309 K CB 0.089 32.621 32.500 0.054 0.000 1.309 309 K HN 0.264 nan 8.250 nan 0.000 0.414 310 L N 3.377 124.595 121.223 -0.009 0.000 2.399 310 L HA 0.358 4.697 4.340 -0.002 0.000 0.265 310 L C -1.802 174.979 176.870 -0.149 0.000 1.089 310 L CA -2.270 52.520 54.840 -0.084 0.000 0.802 310 L CB 0.358 42.358 42.059 -0.098 0.000 1.180 310 L HN 0.233 nan 8.230 nan 0.000 0.454 311 P HA 0.023 nan 4.420 nan 0.000 0.266 311 P C 0.243 177.347 177.300 -0.326 0.000 1.195 311 P CA -0.045 62.887 63.100 -0.280 0.000 0.768 311 P CB 0.857 32.285 31.700 -0.454 0.000 0.838 312 A N 3.856 126.592 122.820 -0.141 0.000 1.940 312 A HA -0.272 4.047 4.320 -0.002 0.000 0.221 312 A C 1.822 179.345 177.584 -0.102 0.000 1.190 312 A CA 2.373 54.359 52.037 -0.085 0.000 0.647 312 A CB -1.767 17.236 19.000 0.004 0.000 0.821 312 A HN 0.734 nan 8.150 nan 0.000 0.457 313 F N -0.532 119.360 119.950 -0.097 0.000 2.216 313 F HA -0.036 4.491 4.527 -0.001 0.000 0.300 313 F C 1.627 177.347 175.800 -0.134 0.000 1.085 313 F CA 1.359 59.294 58.000 -0.108 0.000 1.326 313 F CB -0.724 38.202 39.000 -0.122 0.000 1.027 313 F HN 0.159 nan 8.300 nan 0.000 0.497 314 L N 0.642 121.280 121.223 -0.975 0.000 2.131 314 L HA 0.036 4.375 4.340 -0.002 0.000 0.206 314 L C 2.130 178.798 176.870 -0.337 0.000 1.087 314 L CA 1.383 55.805 54.840 -0.698 0.000 0.767 314 L CB -0.762 40.775 42.059 -0.871 0.000 0.917 314 L HN 0.270 nan 8.230 nan 0.000 0.441 315 L N -0.515 120.541 121.223 -0.277 0.000 2.042 315 L HA -0.279 4.060 4.340 -0.002 0.000 0.210 315 L C 2.554 179.367 176.870 -0.095 0.000 1.076 315 L CA 1.629 56.380 54.840 -0.148 0.000 0.749 315 L CB -0.585 41.410 42.059 -0.106 0.000 0.893 315 L HN 0.271 nan 8.230 nan 0.000 0.432 316 K N -0.620 119.737 120.400 -0.071 0.000 2.097 316 K HA -0.139 4.180 4.320 -0.002 0.000 0.205 316 K C 2.056 178.640 176.600 -0.026 0.000 1.050 316 K CA 0.856 57.127 56.287 -0.027 0.000 0.938 316 K CB -0.006 32.499 32.500 0.009 0.000 0.718 316 K HN 0.244 nan 8.250 nan 0.000 0.442 317 E N 0.991 121.170 120.200 -0.035 0.000 2.072 317 E HA -0.131 4.217 4.350 -0.002 0.000 0.191 317 E C 2.035 178.596 176.600 -0.064 0.000 0.985 317 E CA 0.945 57.324 56.400 -0.035 0.000 0.801 317 E CB -0.135 29.549 29.700 -0.026 0.000 0.750 317 E HN 0.345 nan 8.360 nan 0.000 0.452 318 I N 1.133 121.645 120.570 -0.096 0.000 2.361 318 I HA -0.238 3.930 4.170 -0.002 0.000 0.251 318 I C 2.065 178.148 176.117 -0.056 0.000 1.133 318 I CA 1.017 62.261 61.300 -0.093 0.000 1.413 318 I CB -0.215 37.717 38.000 -0.113 0.000 1.073 318 I HN 0.081 nan 8.210 nan 0.000 0.424 319 E N 0.691 120.865 120.200 -0.044 0.000 2.265 319 E HA -0.178 4.171 4.350 -0.002 0.000 0.196 319 E C 0.831 177.417 176.600 -0.023 0.000 0.996 319 E CA 0.707 57.092 56.400 -0.027 0.000 0.832 319 E CB -0.040 29.647 29.700 -0.020 0.000 0.756 319 E HN 0.421 nan 8.360 nan 0.000 0.491 320 N N 0.229 118.913 118.700 -0.027 0.000 2.295 320 N HA 0.157 4.896 4.740 -0.002 0.000 0.221 320 N C -0.066 175.427 175.510 -0.029 0.000 1.129 320 N CA 0.204 53.241 53.050 -0.022 0.000 0.836 320 N CB 0.372 38.848 38.487 -0.018 0.000 1.040 320 N HN 0.123 nan 8.380 nan 0.000 0.494 321 I N 0.000 120.549 120.570 -0.034 0.000 2.984 321 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 321 I CA 0.000 61.274 61.300 -0.043 0.000 1.566 321 I CB 0.000 37.967 38.000 -0.056 0.000 1.214 321 I HN 0.000 nan 8.210 nan 0.000 0.494