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 3e3m_1_D DATA FIRST_RESID 69 DATA SEQUENCE GFVGLLLPSL NNLHFAQTAQ SLTDVLEQGG LQLLLGYTAY SPEREEQLVE DATA SEQUENCE TMLRRRPEAM VLSYDGHTEQ TIRLLQRASI PIVEIWEKPA HPIGHTVGFS DATA SEQUENCE NERAAYDMTN ALLARGFRKI VFLGEKDDDW TRGAARRAGF KRAMREAGLN DATA SEQUENCE PDQEIRLGAP PLSIEDGVAA AELILQEYPD TDCIFCVSDM PAFGLLSRLK DATA SEQUENCE SIGVAVPEQV SVVGFGNFEV SRFASPEIST VRVDPIAIGR ETGSLILRLL DATA SEQUENCE DXXXXXXXXA QHITLPPVLE FRPSLKNE 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 69 G HA2 0.000 nan 3.960 nan 0.000 0.244 69 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 69 G C 0.000 175.015 174.900 0.192 0.000 0.946 69 G CA 0.000 45.172 45.100 0.120 0.000 0.502 70 F N -1.052 118.900 119.950 0.004 0.000 2.613 70 F HA 0.882 5.408 4.527 -0.001 0.000 0.314 70 F C -1.061 174.742 175.800 0.006 0.000 1.075 70 F CA -1.431 56.573 58.000 0.006 0.000 0.945 70 F CB 1.925 40.930 39.000 0.007 0.000 1.310 70 F HN 0.438 nan 8.300 nan 0.000 0.467 71 V N 1.641 121.534 119.914 -0.034 0.000 2.513 71 V HA 0.744 4.864 4.120 -0.001 0.000 0.299 71 V C 0.300 176.445 176.094 0.085 0.000 1.035 71 V CA -0.546 61.677 62.300 -0.127 0.000 0.889 71 V CB 1.560 33.362 31.823 -0.033 0.000 0.988 71 V HN 1.129 nan 8.190 nan 0.000 0.440 72 G N 3.186 111.996 108.800 0.016 0.000 2.356 72 G HA2 0.586 4.546 3.960 -0.001 0.000 0.298 72 G HA3 0.586 4.546 3.960 -0.001 0.000 0.298 72 G C -1.293 173.662 174.900 0.091 0.000 1.145 72 G CA -0.316 44.883 45.100 0.166 0.000 0.850 72 G HN 0.559 nan 8.290 nan 0.000 0.487 73 L N 2.741 124.023 121.223 0.099 0.000 2.349 73 L HA 0.605 4.944 4.340 -0.001 0.000 0.278 73 L C -0.812 176.082 176.870 0.040 0.000 0.996 73 L CA -0.725 54.153 54.840 0.064 0.000 0.825 73 L CB 1.551 43.652 42.059 0.071 0.000 1.243 73 L HN 0.388 nan 8.230 nan 0.000 0.412 74 L N 6.103 127.332 121.223 0.011 0.000 2.307 74 L HA 0.593 4.932 4.340 -0.001 0.000 0.284 74 L C -1.172 175.631 176.870 -0.112 0.000 1.023 74 L CA -0.788 54.038 54.840 -0.023 0.000 0.810 74 L CB 1.530 43.581 42.059 -0.014 0.000 1.231 74 L HN 0.517 nan 8.230 nan 0.000 0.423 75 L N 4.226 125.362 121.223 -0.146 0.000 2.401 75 L HA 0.567 4.907 4.340 -0.001 0.000 0.266 75 L C -2.053 174.664 176.870 -0.255 0.000 0.991 75 L CA -1.374 53.256 54.840 -0.350 0.000 0.818 75 L CB 1.081 42.947 42.059 -0.322 0.000 1.321 75 L HN 0.221 nan 8.230 nan 0.000 0.413 76 P HA 0.073 nan 4.420 nan 0.000 0.251 76 P C 0.071 177.276 177.300 -0.159 0.000 1.223 76 P CA 0.353 63.112 63.100 -0.569 0.000 0.796 76 P CB 1.034 31.947 31.700 -1.312 0.000 1.068 77 S N -0.263 115.536 115.700 0.165 0.000 2.540 77 S HA 0.490 4.960 4.470 -0.001 0.000 0.275 77 S C -0.097 174.628 174.600 0.210 0.000 1.123 77 S CA -0.658 57.768 58.200 0.376 0.000 0.907 77 S CB 0.789 64.256 63.200 0.445 0.000 1.081 77 S HN -0.117 nan 8.310 nan 0.000 0.476 78 L N 3.375 124.580 121.223 -0.029 0.000 2.818 78 L HA 0.452 4.792 4.340 -0.001 0.000 0.243 78 L C 0.423 177.275 176.870 -0.030 0.000 1.185 78 L CA -0.030 54.746 54.840 -0.107 0.000 0.988 78 L CB -0.084 41.763 42.059 -0.354 0.000 1.292 78 L HN 0.539 nan 8.230 nan 0.000 0.519 79 N N 1.541 120.259 118.700 0.030 0.000 2.672 79 N HA 0.131 4.870 4.740 -0.001 0.000 0.295 79 N C -1.132 174.375 175.510 -0.005 0.000 1.924 79 N CA -0.079 52.973 53.050 0.004 0.000 0.851 79 N CB 0.394 38.873 38.487 -0.013 0.000 1.281 79 N HN 0.032 nan 8.380 nan 0.000 0.494 80 N N 1.767 120.483 118.700 0.027 0.000 2.572 80 N HA 0.077 4.817 4.740 -0.001 0.000 0.287 80 N C 0.261 175.776 175.510 0.009 0.000 1.136 80 N CA -0.372 52.661 53.050 -0.029 0.000 0.900 80 N CB 1.194 39.608 38.487 -0.121 0.000 1.484 80 N HN 0.158 nan 8.380 nan 0.000 0.526 81 L N 4.751 126.023 121.223 0.080 0.000 2.079 81 L HA -0.092 4.247 4.340 -0.001 0.000 0.210 81 L C 1.741 178.651 176.870 0.068 0.000 1.081 81 L CA 2.092 56.981 54.840 0.080 0.000 0.752 81 L CB -0.573 41.556 42.059 0.117 0.000 0.896 81 L HN 0.677 nan 8.230 nan 0.000 0.433 82 H N -2.106 116.849 119.070 -0.191 0.000 2.321 82 H HA -0.162 4.394 4.556 -0.001 0.000 0.300 82 H C 1.973 177.277 175.328 -0.040 0.000 1.087 82 H CA 1.419 57.291 56.048 -0.295 0.000 1.319 82 H CB -0.176 28.999 29.762 -0.978 0.000 1.379 82 H HN 0.305 nan 8.280 nan 0.000 0.501 83 F N 0.811 120.815 119.950 0.090 0.000 2.234 83 F HA -0.034 4.492 4.527 -0.001 0.000 0.299 83 F C 2.649 178.538 175.800 0.149 0.000 1.087 83 F CA 0.617 58.688 58.000 0.117 0.000 1.340 83 F CB -0.993 38.032 39.000 0.042 0.000 1.031 83 F HN 0.164 nan 8.300 nan 0.000 0.500 84 A N -0.090 122.894 122.820 0.273 0.000 1.883 84 A HA -0.237 4.082 4.320 -0.001 0.000 0.217 84 A C 2.209 179.905 177.584 0.186 0.000 1.186 84 A CA 1.759 53.908 52.037 0.188 0.000 0.624 84 A CB -0.889 18.188 19.000 0.127 0.000 0.822 84 A HN 0.428 nan 8.150 nan 0.000 0.444 85 Q N -1.103 118.818 119.800 0.201 0.000 2.119 85 Q HA -0.109 4.230 4.340 -0.001 0.000 0.201 85 Q C 2.208 178.344 176.000 0.227 0.000 0.972 85 Q CA 1.730 57.647 55.803 0.190 0.000 0.847 85 Q CB -0.339 28.510 28.738 0.184 0.000 0.903 85 Q HN 0.696 nan 8.270 nan 0.000 0.433 86 T N 0.991 115.748 114.554 0.338 0.000 2.652 86 T HA -0.198 4.151 4.350 -0.001 0.000 0.267 86 T C 1.911 176.752 174.700 0.236 0.000 1.039 86 T CA 1.407 63.719 62.100 0.352 0.000 1.153 86 T CB -0.323 68.900 68.868 0.591 0.000 0.863 86 T HN 0.405 nan 8.240 nan 0.000 0.428 87 A N 0.876 123.833 122.820 0.229 0.000 1.933 87 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 87 A C 2.251 179.907 177.584 0.121 0.000 1.175 87 A CA 2.028 54.160 52.037 0.159 0.000 0.628 87 A CB -0.729 18.359 19.000 0.147 0.000 0.814 87 A HN 0.545 nan 8.150 nan 0.000 0.444 88 Q N 0.383 120.255 119.800 0.120 0.000 2.046 88 Q HA -0.157 4.182 4.340 -0.001 0.000 0.200 88 Q C 2.306 178.354 176.000 0.079 0.000 0.975 88 Q CA 2.527 58.384 55.803 0.090 0.000 0.836 88 Q CB -0.230 28.559 28.738 0.086 0.000 0.896 88 Q HN 0.771 nan 8.270 nan 0.000 0.428 89 S N -0.059 115.694 115.700 0.089 0.000 2.387 89 S HA -0.143 4.326 4.470 -0.001 0.000 0.226 89 S C 1.902 176.538 174.600 0.060 0.000 1.026 89 S CA 0.979 59.220 58.200 0.068 0.000 0.972 89 S CB -0.573 62.667 63.200 0.068 0.000 0.814 89 S HN 0.420 nan 8.310 nan 0.000 0.477 90 L N 2.453 123.720 121.223 0.074 0.000 2.012 90 L HA -0.051 4.289 4.340 -0.001 0.000 0.210 90 L C 2.457 179.359 176.870 0.054 0.000 1.073 90 L CA 2.301 57.178 54.840 0.061 0.000 0.748 90 L CB -1.619 40.487 42.059 0.078 0.000 0.891 90 L HN 0.328 nan 8.230 nan 0.000 0.431 91 T N -0.305 114.287 114.554 0.063 0.000 2.665 91 T HA -0.198 4.151 4.350 -0.001 0.000 0.268 91 T C 1.524 176.250 174.700 0.043 0.000 1.035 91 T CA 1.691 63.824 62.100 0.055 0.000 1.151 91 T CB -0.414 68.488 68.868 0.058 0.000 0.862 91 T HN 0.416 nan 8.240 nan 0.000 0.438 92 D N 0.563 120.988 120.400 0.041 0.000 2.123 92 D HA -0.068 4.571 4.640 -0.001 0.000 0.196 92 D C 2.253 178.568 176.300 0.025 0.000 0.992 92 D CA 0.745 54.764 54.000 0.032 0.000 0.833 92 D CB -0.507 40.312 40.800 0.032 0.000 0.954 92 D HN 0.220 nan 8.370 nan 0.000 0.455 93 V N 0.945 120.873 119.914 0.024 0.000 2.379 93 V HA -0.168 3.951 4.120 -0.001 0.000 0.245 93 V C 2.636 178.737 176.094 0.012 0.000 1.044 93 V CA 0.968 63.277 62.300 0.014 0.000 1.036 93 V CB -0.390 31.439 31.823 0.009 0.000 0.664 93 V HN 0.192 nan 8.190 nan 0.000 0.453 94 L N -0.351 120.883 121.223 0.019 0.000 2.093 94 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 94 L C 2.570 179.453 176.870 0.022 0.000 1.085 94 L CA 1.613 56.464 54.840 0.019 0.000 0.755 94 L CB -0.619 41.457 42.059 0.029 0.000 0.904 94 L HN 0.387 nan 8.230 nan 0.000 0.435 95 E N -0.358 119.858 120.200 0.026 0.000 2.150 95 E HA -0.267 4.083 4.350 -0.001 0.000 0.193 95 E C 2.118 178.730 176.600 0.019 0.000 0.985 95 E CA 0.777 57.192 56.400 0.026 0.000 0.814 95 E CB 0.033 29.749 29.700 0.027 0.000 0.752 95 E HN 0.299 nan 8.360 nan 0.000 0.466 96 Q N 0.193 120.002 119.800 0.015 0.000 2.170 96 Q HA -0.069 4.271 4.340 -0.001 0.000 0.203 96 Q C 1.732 177.736 176.000 0.007 0.000 0.976 96 Q CA 1.509 57.318 55.803 0.010 0.000 0.858 96 Q CB -0.246 28.497 28.738 0.008 0.000 0.907 96 Q HN 0.253 nan 8.270 nan 0.000 0.433 97 G N -1.770 107.034 108.800 0.006 0.000 3.141 97 G HA2 0.327 4.287 3.960 -0.001 0.000 0.218 97 G HA3 0.327 4.287 3.960 -0.001 0.000 0.218 97 G C 0.741 175.645 174.900 0.007 0.000 1.170 97 G CA 0.149 45.251 45.100 0.003 0.000 0.769 97 G HN 0.598 nan 8.290 nan 0.000 0.546 98 G N -0.545 108.263 108.800 0.013 0.000 2.143 98 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.249 98 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.249 98 G C 0.201 175.117 174.900 0.028 0.000 0.981 98 G CA 0.340 45.451 45.100 0.019 0.000 0.665 98 G HN 0.492 nan 8.290 nan 0.000 0.528 99 L N -0.335 120.906 121.223 0.030 0.000 2.334 99 L HA 0.650 4.990 4.340 -0.001 0.000 0.272 99 L C 0.588 177.496 176.870 0.063 0.000 1.020 99 L CA -0.986 53.882 54.840 0.046 0.000 0.812 99 L CB 1.654 43.730 42.059 0.027 0.000 1.264 99 L HN 0.178 nan 8.230 nan 0.000 0.439 100 Q N 1.222 121.083 119.800 0.102 0.000 2.297 100 Q HA 0.579 4.918 4.340 -0.001 0.000 0.269 100 Q C -1.392 174.699 176.000 0.150 0.000 1.051 100 Q CA -1.015 54.852 55.803 0.108 0.000 0.869 100 Q CB 2.876 31.674 28.738 0.100 0.000 1.346 100 Q HN 0.289 nan 8.270 nan 0.000 0.457 101 L N 1.724 123.021 121.223 0.123 0.000 2.307 101 L HA 0.507 4.847 4.340 -0.001 0.000 0.284 101 L C -1.601 175.349 176.870 0.132 0.000 1.023 101 L CA -0.127 54.797 54.840 0.140 0.000 0.810 101 L CB 1.080 43.198 42.059 0.098 0.000 1.231 101 L HN 0.490 nan 8.230 nan 0.000 0.423 102 L N 5.412 126.749 121.223 0.190 0.000 2.354 102 L HA 0.613 4.953 4.340 -0.001 0.000 0.269 102 L C -0.968 175.969 176.870 0.111 0.000 1.005 102 L CA -0.704 54.190 54.840 0.090 0.000 0.819 102 L CB 2.021 44.046 42.059 -0.056 0.000 1.311 102 L HN 0.490 nan 8.230 nan 0.000 0.423 103 L N 1.007 122.267 121.223 0.063 0.000 2.354 103 L HA 0.810 5.149 4.340 -0.001 0.000 0.269 103 L C 0.055 176.962 176.870 0.062 0.000 1.005 103 L CA -0.717 54.163 54.840 0.066 0.000 0.819 103 L CB 1.980 44.072 42.059 0.054 0.000 1.311 103 L HN 0.637 nan 8.230 nan 0.000 0.423 104 G N 0.241 109.081 108.800 0.067 0.000 2.513 104 G HA2 0.476 4.435 3.960 -0.001 0.000 0.317 104 G HA3 0.476 4.435 3.960 -0.001 0.000 0.317 104 G C -2.128 172.833 174.900 0.102 0.000 1.277 104 G CA -0.266 44.877 45.100 0.071 0.000 0.955 104 G HN 0.406 nan 8.290 nan 0.000 0.484 105 Y N 2.523 122.804 120.300 -0.032 0.000 2.369 105 Y HA 0.423 4.972 4.550 -0.001 0.000 0.337 105 Y C 1.404 177.275 175.900 -0.048 0.000 0.961 105 Y CA -0.771 57.300 58.100 -0.047 0.000 1.186 105 Y CB 1.722 40.168 38.460 -0.022 0.000 1.139 105 Y HN 0.556 nan 8.280 nan 0.000 0.494 106 T N 2.098 116.427 114.554 -0.376 0.000 3.054 106 T HA 0.233 4.583 4.350 -0.001 0.000 0.259 106 T C 1.244 175.613 174.700 -0.552 0.000 1.092 106 T CA 0.361 62.230 62.100 -0.386 0.000 1.121 106 T CB -0.418 68.307 68.868 -0.239 0.000 0.912 106 T HN 1.457 nan 8.240 nan 0.000 0.489 107 A N 0.710 122.984 122.820 -0.909 0.000 2.704 107 A HA -0.221 4.098 4.320 -0.001 0.000 0.299 107 A C 0.813 178.377 177.584 -0.034 0.000 1.507 107 A CA 1.011 52.749 52.037 -0.499 0.000 0.776 107 A CB -2.905 15.787 19.000 -0.513 0.000 1.027 107 A HN 1.052 nan 8.150 nan 0.000 0.475 108 Y N -2.865 117.356 120.300 -0.131 0.000 4.851 108 Y HA -0.245 4.305 4.550 -0.001 0.000 0.235 108 Y C 1.051 176.908 175.900 -0.073 0.000 0.998 108 Y CA 1.557 59.616 58.100 -0.068 0.000 1.980 108 Y CB -1.988 36.457 38.460 -0.025 0.000 1.561 108 Y HN 1.312 nan 8.280 nan 0.000 0.585 109 S N 1.887 117.579 115.700 -0.015 0.000 2.411 109 S HA 0.302 4.771 4.470 -0.001 0.000 0.294 109 S C -0.827 173.754 174.600 -0.032 0.000 1.115 109 S CA -1.253 56.935 58.200 -0.019 0.000 1.071 109 S CB 1.074 64.244 63.200 -0.049 0.000 0.967 109 S HN 0.052 nan 8.310 nan 0.000 0.488 110 P HA -0.072 nan 4.420 nan 0.000 0.220 110 P C 0.759 178.053 177.300 -0.009 0.000 1.148 110 P CA 1.024 64.120 63.100 -0.007 0.000 0.803 110 P CB 0.219 31.919 31.700 0.001 0.000 0.782 111 E N -0.204 119.989 120.200 -0.012 0.000 2.047 111 E HA -0.123 4.227 4.350 -0.001 0.000 0.191 111 E C 2.298 178.883 176.600 -0.026 0.000 0.987 111 E CA 0.950 57.341 56.400 -0.015 0.000 0.799 111 E CB -0.709 28.984 29.700 -0.012 0.000 0.752 111 E HN 0.147 nan 8.360 nan 0.000 0.449 112 R N 0.735 121.211 120.500 -0.041 0.000 2.092 112 R HA -0.145 4.194 4.340 -0.001 0.000 0.231 112 R C 2.250 178.519 176.300 -0.052 0.000 1.119 112 R CA 1.484 57.551 56.100 -0.056 0.000 0.970 112 R CB -0.048 30.195 30.300 -0.095 0.000 0.864 112 R HN 0.218 nan 8.270 nan 0.000 0.440 113 E N 0.515 120.684 120.200 -0.051 0.000 2.070 113 E HA -0.288 4.061 4.350 -0.001 0.000 0.197 113 E C 1.780 178.367 176.600 -0.023 0.000 1.004 113 E CA 1.708 58.088 56.400 -0.034 0.000 0.805 113 E CB -0.043 29.652 29.700 -0.009 0.000 0.744 113 E HN 0.426 nan 8.360 nan 0.000 0.451 114 E N 0.074 120.262 120.200 -0.019 0.000 2.058 114 E HA -0.271 4.078 4.350 -0.001 0.000 0.194 114 E C 2.166 178.754 176.600 -0.020 0.000 0.997 114 E CA 1.567 57.954 56.400 -0.023 0.000 0.801 114 E CB -0.002 29.686 29.700 -0.019 0.000 0.746 114 E HN 0.368 nan 8.360 nan 0.000 0.450 115 Q N 0.017 119.806 119.800 -0.019 0.000 2.124 115 Q HA -0.137 4.202 4.340 -0.001 0.000 0.202 115 Q C 2.365 178.360 176.000 -0.009 0.000 0.977 115 Q CA 1.265 57.060 55.803 -0.014 0.000 0.850 115 Q CB -0.017 28.712 28.738 -0.015 0.000 0.901 115 Q HN 0.351 nan 8.270 nan 0.000 0.429 116 L N -0.549 120.667 121.223 -0.011 0.000 2.131 116 L HA -0.118 4.221 4.340 -0.001 0.000 0.206 116 L C 2.240 179.116 176.870 0.009 0.000 1.087 116 L CA 0.397 55.238 54.840 0.001 0.000 0.767 116 L CB -0.241 41.816 42.059 -0.002 0.000 0.917 116 L HN 0.069 nan 8.230 nan 0.000 0.441 117 V N -0.252 119.659 119.914 -0.005 0.000 2.295 117 V HA -0.287 3.833 4.120 -0.001 0.000 0.246 117 V C 2.587 178.680 176.094 -0.002 0.000 1.049 117 V CA 1.818 64.113 62.300 -0.009 0.000 1.024 117 V CB -0.428 31.372 31.823 -0.039 0.000 0.648 117 V HN 0.470 nan 8.190 nan 0.000 0.447 118 E N 0.465 120.661 120.200 -0.006 0.000 2.058 118 E HA -0.246 4.104 4.350 -0.001 0.000 0.194 118 E C 2.384 178.991 176.600 0.011 0.000 0.997 118 E CA 2.336 58.735 56.400 -0.002 0.000 0.801 118 E CB -0.164 29.532 29.700 -0.006 0.000 0.746 118 E HN 0.801 nan 8.360 nan 0.000 0.450 119 T N -1.241 113.323 114.554 0.016 0.000 2.896 119 T HA -0.072 4.278 4.350 -0.001 0.000 0.263 119 T C 2.081 176.811 174.700 0.051 0.000 1.050 119 T CA 1.036 63.151 62.100 0.026 0.000 1.140 119 T CB -0.250 68.628 68.868 0.018 0.000 0.877 119 T HN 0.060 nan 8.240 nan 0.000 0.457 120 M N 0.582 120.221 119.600 0.066 0.000 2.117 120 M HA 0.121 4.600 4.480 -0.001 0.000 0.262 120 M C 2.143 178.523 176.300 0.134 0.000 1.065 120 M CA 1.423 56.801 55.300 0.129 0.000 1.114 120 M CB -0.349 32.332 32.600 0.135 0.000 1.361 120 M HN 0.244 nan 8.290 nan 0.000 0.408 121 L N -0.528 120.732 121.223 0.063 0.000 2.083 121 L HA -0.229 4.111 4.340 -0.001 0.000 0.209 121 L C 2.417 179.312 176.870 0.043 0.000 1.083 121 L CA 1.248 56.107 54.840 0.032 0.000 0.752 121 L CB -0.578 41.483 42.059 0.003 0.000 0.899 121 L HN 0.303 nan 8.230 nan 0.000 0.433 122 R N -0.259 120.270 120.500 0.049 0.000 2.237 122 R HA -0.065 4.274 4.340 -0.001 0.000 0.219 122 R C 1.934 178.276 176.300 0.071 0.000 1.080 122 R CA 0.578 56.705 56.100 0.045 0.000 0.995 122 R CB -0.123 30.196 30.300 0.031 0.000 0.875 122 R HN 0.400 nan 8.270 nan 0.000 0.462 123 R N 0.626 121.200 120.500 0.123 0.000 2.313 123 R HA 0.118 4.457 4.340 -0.001 0.000 0.199 123 R C -0.034 176.408 176.300 0.236 0.000 0.958 123 R CA -0.046 56.166 56.100 0.186 0.000 1.047 123 R CB 0.105 30.535 30.300 0.218 0.000 0.955 123 R HN 0.114 nan 8.270 nan 0.000 0.481 124 R N 0.777 121.350 120.500 0.121 0.000 3.084 124 R HA -0.086 4.254 4.340 -0.001 0.000 0.258 124 R C -2.433 173.792 176.300 -0.126 0.000 0.914 124 R CA -0.034 56.077 56.100 0.018 0.000 0.646 124 R CB -1.488 28.828 30.300 0.026 0.000 1.330 124 R HN 0.269 nan 8.270 nan 0.000 0.465 125 P HA 0.010 nan 4.420 nan 0.000 0.272 125 P C 0.577 177.602 177.300 -0.459 0.000 1.240 125 P CA -0.070 62.453 63.100 -0.962 0.000 0.791 125 P CB 0.567 31.729 31.700 -0.898 0.000 0.978 126 E N -0.307 119.640 120.200 -0.422 0.000 2.216 126 E HA 0.107 4.457 4.350 -0.001 0.000 0.192 126 E C 0.643 177.144 176.600 -0.165 0.000 0.988 126 E CA 0.811 57.083 56.400 -0.214 0.000 0.834 126 E CB 0.128 29.736 29.700 -0.154 0.000 0.772 126 E HN 0.576 nan 8.360 nan 0.000 0.479 127 A N 0.171 122.874 122.820 -0.195 0.000 2.610 127 A HA 0.630 4.949 4.320 -0.001 0.000 0.291 127 A C -1.079 176.434 177.584 -0.117 0.000 1.086 127 A CA -0.678 51.288 52.037 -0.117 0.000 0.677 127 A CB 1.465 20.417 19.000 -0.081 0.000 1.278 127 A HN -0.036 nan 8.150 nan 0.000 0.414 128 M N 1.596 121.161 119.600 -0.058 0.000 2.321 128 M HA 0.493 4.973 4.480 -0.001 0.000 0.315 128 M C -1.187 175.117 176.300 0.007 0.000 1.052 128 M CA -0.557 54.724 55.300 -0.031 0.000 0.936 128 M CB 1.460 34.042 32.600 -0.028 0.000 1.639 128 M HN 0.438 nan 8.290 nan 0.000 0.433 129 V N 5.052 124.980 119.914 0.025 0.000 2.448 129 V HA 0.559 4.679 4.120 -0.001 0.000 0.295 129 V C -0.694 175.438 176.094 0.064 0.000 1.025 129 V CA -0.669 61.661 62.300 0.050 0.000 0.859 129 V CB 2.028 33.883 31.823 0.053 0.000 0.988 129 V HN 0.690 nan 8.190 nan 0.000 0.431 130 L N 3.512 124.793 121.223 0.097 0.000 2.349 130 L HA 0.497 4.836 4.340 -0.001 0.000 0.278 130 L C 0.424 177.387 176.870 0.155 0.000 0.996 130 L CA -0.021 54.889 54.840 0.116 0.000 0.825 130 L CB 2.088 44.252 42.059 0.175 0.000 1.243 130 L HN 0.559 nan 8.230 nan 0.000 0.412 131 S N 1.980 117.721 115.700 0.069 0.000 2.498 131 S HA 0.124 4.593 4.470 -0.001 0.000 0.281 131 S C -0.550 174.126 174.600 0.126 0.000 1.265 131 S CA -0.087 58.168 58.200 0.091 0.000 1.071 131 S CB -0.169 62.878 63.200 -0.256 0.000 0.894 131 S HN 0.376 nan 8.310 nan 0.000 0.491 132 Y N 3.048 123.411 120.300 0.105 0.000 2.365 132 Y HA 0.217 4.766 4.550 -0.001 0.000 0.340 132 Y C 0.384 176.298 175.900 0.023 0.000 1.016 132 Y CA -0.065 58.056 58.100 0.034 0.000 1.196 132 Y CB 0.517 38.998 38.460 0.036 0.000 1.167 132 Y HN 0.632 nan 8.280 nan 0.000 0.509 133 D N 4.910 124.930 120.400 -0.633 0.000 2.785 133 D HA 0.261 4.901 4.640 -0.001 0.000 0.324 133 D C -0.203 175.731 176.300 -0.611 0.000 1.523 133 D CA 0.572 54.311 54.000 -0.436 0.000 0.789 133 D CB 0.443 41.195 40.800 -0.081 0.000 1.171 133 D HN 0.931 nan 8.370 nan 0.000 0.447 134 G N 1.251 109.216 108.800 -1.391 0.000 2.692 134 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.686 134 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.686 134 G C -0.972 173.513 174.900 -0.692 0.000 1.243 134 G CA -0.900 43.701 45.100 -0.832 0.000 0.782 134 G HN 0.240 nan 8.290 nan 0.000 0.625 135 H N -0.287 118.667 119.070 -0.195 0.000 2.865 135 H HA 0.760 5.316 4.556 -0.001 0.000 0.372 135 H C 0.927 176.169 175.328 -0.144 0.000 1.173 135 H CA 0.098 56.070 56.048 -0.127 0.000 1.147 135 H CB 1.541 31.272 29.762 -0.052 0.000 1.805 135 H HN 1.008 nan 8.280 nan 0.000 0.553 136 T N -0.906 113.670 114.554 0.036 0.000 2.813 136 T HA 0.040 4.390 4.350 -0.001 0.000 0.297 136 T C 1.224 175.907 174.700 -0.029 0.000 1.036 136 T CA -0.605 61.479 62.100 -0.026 0.000 1.044 136 T CB 1.050 69.906 68.868 -0.020 0.000 0.993 136 T HN 0.436 nan 8.240 nan 0.000 0.535 137 E N 0.467 120.634 120.200 -0.056 0.000 2.077 137 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 137 E C 2.058 178.632 176.600 -0.043 0.000 0.989 137 E CA 1.337 57.704 56.400 -0.055 0.000 0.800 137 E CB -0.391 29.272 29.700 -0.061 0.000 0.746 137 E HN 0.804 nan 8.360 nan 0.000 0.452 138 Q N 0.646 120.423 119.800 -0.038 0.000 2.084 138 Q HA -0.098 4.241 4.340 -0.001 0.000 0.202 138 Q C 2.051 178.023 176.000 -0.047 0.000 0.978 138 Q CA 2.062 57.843 55.803 -0.037 0.000 0.844 138 Q CB -0.584 28.136 28.738 -0.029 0.000 0.898 138 Q HN 0.169 nan 8.270 nan 0.000 0.426 139 T N 0.686 115.209 114.554 -0.052 0.000 2.720 139 T HA -0.135 4.214 4.350 -0.001 0.000 0.268 139 T C 1.739 176.361 174.700 -0.130 0.000 1.037 139 T CA 1.564 63.610 62.100 -0.091 0.000 1.144 139 T CB -0.305 68.505 68.868 -0.098 0.000 0.864 139 T HN 0.283 nan 8.240 nan 0.000 0.444 140 I N 0.547 121.058 120.570 -0.098 0.000 2.163 140 I HA -0.218 3.951 4.170 -0.001 0.000 0.243 140 I C 2.826 178.902 176.117 -0.067 0.000 1.085 140 I CA 1.457 62.708 61.300 -0.081 0.000 1.347 140 I CB -0.326 37.659 38.000 -0.025 0.000 1.044 140 I HN 0.134 nan 8.210 nan 0.000 0.408 141 R N 0.486 120.954 120.500 -0.055 0.000 2.083 141 R HA -0.164 4.176 4.340 -0.001 0.000 0.237 141 R C 2.368 178.640 176.300 -0.047 0.000 1.137 141 R CA 1.427 57.500 56.100 -0.046 0.000 0.951 141 R CB -0.589 29.687 30.300 -0.039 0.000 0.851 141 R HN 0.338 nan 8.270 nan 0.000 0.434 142 L N 0.690 121.882 121.223 -0.052 0.000 2.012 142 L HA -0.234 4.105 4.340 -0.001 0.000 0.210 142 L C 2.444 179.282 176.870 -0.054 0.000 1.073 142 L CA 1.375 56.187 54.840 -0.048 0.000 0.748 142 L CB -0.436 41.593 42.059 -0.049 0.000 0.891 142 L HN 0.226 nan 8.230 nan 0.000 0.431 143 L N -1.137 120.041 121.223 -0.074 0.000 2.109 143 L HA -0.195 4.144 4.340 -0.001 0.000 0.207 143 L C 2.622 179.460 176.870 -0.054 0.000 1.086 143 L CA 1.035 55.831 54.840 -0.073 0.000 0.760 143 L CB -0.438 41.554 42.059 -0.113 0.000 0.910 143 L HN 0.327 nan 8.230 nan 0.000 0.437 144 Q N -0.040 119.730 119.800 -0.050 0.000 2.170 144 Q HA -0.160 4.180 4.340 -0.001 0.000 0.203 144 Q C 2.060 178.039 176.000 -0.034 0.000 0.976 144 Q CA 1.252 57.031 55.803 -0.039 0.000 0.858 144 Q CB 0.025 28.742 28.738 -0.036 0.000 0.907 144 Q HN 0.455 nan 8.270 nan 0.000 0.433 145 R N -0.356 120.124 120.500 -0.033 0.000 2.310 145 R HA 0.148 4.488 4.340 -0.001 0.000 0.202 145 R C 1.818 178.103 176.300 -0.026 0.000 0.933 145 R CA 0.475 56.558 56.100 -0.027 0.000 1.054 145 R CB 0.140 30.425 30.300 -0.025 0.000 0.985 145 R HN 0.117 nan 8.270 nan 0.000 0.489 146 A N 0.848 123.651 122.820 -0.029 0.000 2.014 146 A HA -0.058 4.261 4.320 -0.001 0.000 0.218 146 A C 1.142 178.710 177.584 -0.026 0.000 1.163 146 A CA 0.820 52.840 52.037 -0.029 0.000 0.652 146 A CB -0.005 18.974 19.000 -0.034 0.000 0.808 146 A HN 0.213 nan 8.150 nan 0.000 0.449 147 S N -1.415 114.271 115.700 -0.023 0.000 3.521 147 S HA -0.196 4.273 4.470 -0.001 0.000 0.328 147 S C 0.108 174.696 174.600 -0.019 0.000 1.165 147 S CA 1.162 59.350 58.200 -0.019 0.000 0.941 147 S CB -2.550 60.639 63.200 -0.017 0.000 0.951 147 S HN 1.175 nan 8.310 nan 0.000 0.539 148 I N -3.345 117.212 120.570 -0.021 0.000 2.892 148 I HA 0.764 4.933 4.170 -0.001 0.000 0.306 148 I C -2.889 173.230 176.117 0.003 0.000 1.078 148 I CA -3.304 57.982 61.300 -0.023 0.000 1.032 148 I CB 1.342 39.312 38.000 -0.051 0.000 1.229 148 I HN -0.299 nan 8.210 nan 0.000 0.435 149 P HA 0.197 nan 4.420 nan 0.000 0.263 149 P C -0.964 176.380 177.300 0.073 0.000 1.195 149 P CA 0.173 63.327 63.100 0.091 0.000 0.762 149 P CB 0.220 31.934 31.700 0.024 0.000 0.799 150 I N 4.192 124.832 120.570 0.117 0.000 2.354 150 I HA 0.276 4.445 4.170 -0.001 0.000 0.292 150 I C -0.119 176.084 176.117 0.143 0.000 0.989 150 I CA -0.734 60.612 61.300 0.076 0.000 1.188 150 I CB 1.543 39.555 38.000 0.021 0.000 1.342 150 I HN 0.028 nan 8.210 nan 0.000 0.457 151 V N 5.992 125.969 119.914 0.106 0.000 2.444 151 V HA 0.376 4.495 4.120 -0.001 0.000 0.294 151 V C -0.024 176.135 176.094 0.109 0.000 1.022 151 V CA -0.793 61.576 62.300 0.114 0.000 0.850 151 V CB 1.846 33.709 31.823 0.066 0.000 0.992 151 V HN 0.648 nan 8.190 nan 0.000 0.426 152 E N 4.826 125.099 120.200 0.122 0.000 2.156 152 E HA 0.649 4.998 4.350 -0.001 0.000 0.279 152 E C -0.569 176.096 176.600 0.107 0.000 0.965 152 E CA -0.409 56.085 56.400 0.156 0.000 0.789 152 E CB 2.095 31.893 29.700 0.165 0.000 1.098 152 E HN 0.766 nan 8.360 nan 0.000 0.397 153 I N -1.524 119.134 120.570 0.146 0.000 2.957 153 I HA 0.492 4.662 4.170 -0.001 0.000 0.310 153 I C -0.348 175.893 176.117 0.206 0.000 1.063 153 I CA -0.820 60.525 61.300 0.075 0.000 1.033 153 I CB 1.136 39.157 38.000 0.035 0.000 1.230 153 I HN 0.864 nan 8.210 nan 0.000 0.447 154 W N 0.599 121.900 121.300 0.001 0.000 2.062 154 W HA -0.238 4.421 4.660 -0.001 0.000 0.257 154 W C 0.338 176.668 176.519 -0.315 0.000 1.024 154 W CA 1.536 58.823 57.345 -0.096 0.000 0.471 154 W CB -0.992 28.581 29.460 0.189 0.000 2.039 154 W HN 0.905 nan 8.180 nan 0.000 1.321 155 E N 0.259 120.429 120.200 -0.050 0.000 2.390 155 E HA 0.444 4.793 4.350 -0.001 0.000 0.280 155 E C -1.151 175.359 176.600 -0.151 0.000 0.992 155 E CA -0.926 55.413 56.400 -0.102 0.000 0.790 155 E CB 1.089 30.877 29.700 0.147 0.000 1.248 155 E HN 0.030 nan 8.360 nan 0.000 0.447 156 K N 4.135 124.446 120.400 -0.148 0.000 2.266 156 K HA 0.410 4.730 4.320 -0.001 0.000 0.274 156 K C -2.283 174.160 176.600 -0.263 0.000 1.090 156 K CA -1.895 54.287 56.287 -0.176 0.000 0.925 156 K CB 1.017 33.454 32.500 -0.106 0.000 1.225 156 K HN 0.337 nan 8.250 nan 0.000 0.458 157 P HA -0.006 nan 4.420 nan 0.000 0.272 157 P C 0.285 177.406 177.300 -0.299 0.000 1.223 157 P CA -0.091 62.681 63.100 -0.546 0.000 0.784 157 P CB 0.962 32.186 31.700 -0.794 0.000 0.923 158 A N 2.037 124.725 122.820 -0.221 0.000 1.933 158 A HA -0.146 4.173 4.320 -0.001 0.000 0.218 158 A C 0.671 177.889 177.584 -0.611 0.000 1.175 158 A CA 1.436 53.260 52.037 -0.356 0.000 0.628 158 A CB -0.829 18.004 19.000 -0.279 0.000 0.814 158 A HN 0.616 nan 8.150 nan 0.000 0.444 159 H N -0.268 118.765 119.070 -0.060 0.000 2.448 159 H HA 0.270 4.825 4.556 -0.001 0.000 0.237 159 H C -2.756 172.548 175.328 -0.040 0.000 1.391 159 H CA -1.930 54.092 56.048 -0.043 0.000 1.477 159 H CB 0.048 29.802 29.762 -0.014 0.000 1.520 159 H HN 0.347 nan 8.280 nan 0.000 0.502 160 P HA 0.097 nan 4.420 nan 0.000 0.268 160 P C 1.191 178.527 177.300 0.059 0.000 1.204 160 P CA -0.151 62.955 63.100 0.011 0.000 0.768 160 P CB 1.597 33.308 31.700 0.019 0.000 0.842 161 I N 1.007 121.615 120.570 0.063 0.000 2.233 161 I HA -0.067 4.102 4.170 -0.001 0.000 0.243 161 I C 1.786 177.888 176.117 -0.024 0.000 1.093 161 I CA 1.998 63.314 61.300 0.026 0.000 1.380 161 I CB -0.423 37.587 38.000 0.016 0.000 1.067 161 I HN 0.553 nan 8.210 nan 0.000 0.413 162 G N -1.373 107.400 108.800 -0.044 0.000 3.324 162 G HA2 0.298 4.258 3.960 -0.001 0.000 0.188 162 G HA3 0.298 4.258 3.960 -0.001 0.000 0.188 162 G C -0.350 174.393 174.900 -0.261 0.000 1.384 162 G CA -0.374 44.598 45.100 -0.213 0.000 0.841 162 G HN 0.042 nan 8.290 nan 0.000 0.758 163 H N 0.339 119.384 119.070 -0.042 0.000 2.508 163 H HA 0.524 5.079 4.556 -0.001 0.000 0.358 163 H C -0.193 175.144 175.328 0.014 0.000 1.212 163 H CA 0.758 56.740 56.048 -0.110 0.000 1.356 163 H CB 1.355 31.048 29.762 -0.115 0.000 1.525 163 H HN 0.572 nan 8.280 nan 0.000 0.578 164 T N -1.745 112.921 114.554 0.187 0.000 2.909 164 T HA 0.539 4.889 4.350 -0.001 0.000 0.299 164 T C -0.750 173.997 174.700 0.079 0.000 1.073 164 T CA -0.887 61.306 62.100 0.156 0.000 0.999 164 T CB 1.313 70.291 68.868 0.184 0.000 1.098 164 T HN 0.285 nan 8.240 nan 0.000 0.477 165 V N 1.990 121.908 119.914 0.006 0.000 2.488 165 V HA 0.862 4.981 4.120 -0.001 0.000 0.293 165 V C 0.616 176.621 176.094 -0.148 0.000 1.027 165 V CA 0.299 62.564 62.300 -0.057 0.000 0.862 165 V CB 0.725 32.500 31.823 -0.080 0.000 1.008 165 V HN 1.543 nan 8.190 nan 0.000 0.428 166 G N 4.143 112.867 108.800 -0.126 0.000 2.552 166 G HA2 0.606 4.565 3.960 -0.001 0.000 0.137 166 G HA3 0.606 4.565 3.960 -0.001 0.000 0.137 166 G C -1.460 173.441 174.900 0.001 0.000 1.135 166 G CA 0.225 45.189 45.100 -0.226 0.000 1.047 166 G HN 1.207 nan 8.290 nan 0.000 0.501 167 F N -1.267 118.700 119.950 0.029 0.000 2.741 167 F HA 0.809 5.335 4.527 -0.001 0.000 0.311 167 F C -0.315 175.548 175.800 0.105 0.000 1.149 167 F CA -0.791 57.247 58.000 0.062 0.000 0.930 167 F CB 1.494 40.544 39.000 0.083 0.000 1.312 167 F HN 0.719 nan 8.300 nan 0.000 0.450 168 S N 1.450 117.352 115.700 0.337 0.000 2.455 168 S HA 0.214 4.683 4.470 -0.001 0.000 0.278 168 S C 0.552 175.408 174.600 0.428 0.000 1.216 168 S CA -0.420 57.925 58.200 0.241 0.000 1.055 168 S CB -0.209 63.085 63.200 0.156 0.000 0.939 168 S HN 0.706 nan 8.310 nan 0.000 0.494 169 N N 3.709 122.604 118.700 0.326 0.000 2.188 169 N HA -0.110 4.629 4.740 -0.001 0.000 0.184 169 N C 1.632 177.323 175.510 0.301 0.000 1.018 169 N CA 0.637 53.922 53.050 0.392 0.000 0.858 169 N CB -0.077 38.533 38.487 0.205 0.000 0.989 169 N HN 0.734 nan 8.380 nan 0.000 0.426 170 E N 1.962 122.279 120.200 0.195 0.000 2.051 170 E HA -0.186 4.163 4.350 -0.001 0.000 0.192 170 E C 1.958 178.688 176.600 0.216 0.000 0.991 170 E CA 0.931 57.421 56.400 0.151 0.000 0.799 170 E CB -0.037 29.702 29.700 0.065 0.000 0.748 170 E HN 0.249 nan 8.360 nan 0.000 0.449 171 R N -0.041 120.585 120.500 0.209 0.000 2.096 171 R HA -0.097 4.243 4.340 -0.001 0.000 0.235 171 R C 2.275 178.781 176.300 0.344 0.000 1.127 171 R CA 1.231 57.476 56.100 0.241 0.000 0.968 171 R CB -0.223 30.183 30.300 0.175 0.000 0.861 171 R HN 0.152 nan 8.270 nan 0.000 0.440 172 A N 0.674 123.724 122.820 0.383 0.000 1.902 172 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 172 A C 2.308 180.187 177.584 0.491 0.000 1.181 172 A CA 1.678 53.951 52.037 0.393 0.000 0.623 172 A CB -0.654 18.650 19.000 0.507 0.000 0.818 172 A HN 0.516 nan 8.150 nan 0.000 0.443 173 A N -1.652 121.526 122.820 0.598 0.000 1.929 173 A HA -0.035 4.284 4.320 -0.001 0.000 0.216 173 A C 2.110 180.034 177.584 0.566 0.000 1.176 173 A CA 1.521 53.981 52.037 0.704 0.000 0.628 173 A CB -0.758 18.551 19.000 0.515 0.000 0.816 173 A HN 0.745 nan 8.150 nan 0.000 0.444 174 Y N 1.276 121.743 120.300 0.279 0.000 2.145 174 Y HA -0.233 4.317 4.550 -0.001 0.000 0.286 174 Y C 1.792 177.781 175.900 0.148 0.000 1.145 174 Y CA 2.124 60.328 58.100 0.173 0.000 1.148 174 Y CB -0.193 38.333 38.460 0.110 0.000 0.981 174 Y HN 0.333 nan 8.280 nan 0.000 0.507 175 D N -0.029 120.487 120.400 0.194 0.000 2.117 175 D HA -0.190 4.449 4.640 -0.001 0.000 0.197 175 D C 2.123 178.422 176.300 -0.002 0.000 0.987 175 D CA 1.651 55.671 54.000 0.032 0.000 0.829 175 D CB -0.445 40.422 40.800 0.112 0.000 0.961 175 D HN 0.429 nan 8.370 nan 0.000 0.460 176 M N 0.574 120.202 119.600 0.046 0.000 2.117 176 M HA -0.101 4.378 4.480 -0.001 0.000 0.262 176 M C 1.887 178.114 176.300 -0.122 0.000 1.065 176 M CA 1.564 56.811 55.300 -0.087 0.000 1.114 176 M CB -0.775 31.677 32.600 -0.246 0.000 1.361 176 M HN -0.157 nan 8.290 nan 0.000 0.408 177 T N 0.953 115.500 114.554 -0.010 0.000 2.746 177 T HA -0.099 4.250 4.350 -0.001 0.000 0.267 177 T C 1.676 176.349 174.700 -0.046 0.000 1.039 177 T CA 1.598 63.724 62.100 0.044 0.000 1.142 177 T CB -0.488 68.514 68.868 0.225 0.000 0.866 177 T HN 0.410 nan 8.240 nan 0.000 0.444 178 N N 1.418 120.030 118.700 -0.148 0.000 2.166 178 N HA 0.019 4.759 4.740 -0.001 0.000 0.186 178 N C 2.076 177.543 175.510 -0.072 0.000 1.019 178 N CA 1.213 54.157 53.050 -0.176 0.000 0.856 178 N CB -0.522 37.766 38.487 -0.332 0.000 0.993 178 N HN 0.444 nan 8.380 nan 0.000 0.426 179 A N 0.929 123.733 122.820 -0.026 0.000 1.930 179 A HA -0.028 4.292 4.320 -0.001 0.000 0.217 179 A C 2.339 179.945 177.584 0.036 0.000 1.175 179 A CA 0.817 52.876 52.037 0.037 0.000 0.627 179 A CB -0.584 18.539 19.000 0.204 0.000 0.815 179 A HN 0.208 nan 8.150 nan 0.000 0.443 180 L N -0.762 120.489 121.223 0.047 0.000 2.056 180 L HA -0.138 4.201 4.340 -0.001 0.000 0.207 180 L C 2.519 179.516 176.870 0.211 0.000 1.078 180 L CA 0.893 55.804 54.840 0.119 0.000 0.749 180 L CB -0.579 41.474 42.059 -0.010 0.000 0.901 180 L HN 0.344 nan 8.230 nan 0.000 0.433 181 L N -0.115 121.165 121.223 0.095 0.000 2.046 181 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 181 L C 2.887 179.772 176.870 0.024 0.000 1.077 181 L CA 1.210 56.088 54.840 0.063 0.000 0.747 181 L CB -0.764 41.297 42.059 0.003 0.000 0.896 181 L HN 0.249 nan 8.230 nan 0.000 0.432 182 A N 0.031 122.850 122.820 -0.003 0.000 2.024 182 A HA -0.197 4.123 4.320 -0.001 0.000 0.220 182 A C 2.271 179.826 177.584 -0.049 0.000 1.164 182 A CA 1.478 53.494 52.037 -0.035 0.000 0.643 182 A CB -0.458 18.512 19.000 -0.050 0.000 0.806 182 A HN 0.366 nan 8.150 nan 0.000 0.451 183 R N -1.734 118.756 120.500 -0.016 0.000 2.310 183 R HA 0.238 4.577 4.340 -0.001 0.000 0.202 183 R C 1.228 177.412 176.300 -0.194 0.000 0.933 183 R CA 0.583 56.649 56.100 -0.056 0.000 1.054 183 R CB 0.042 30.378 30.300 0.060 0.000 0.985 183 R HN 0.674 nan 8.270 nan 0.000 0.489 184 G N -0.005 108.709 108.800 -0.144 0.000 2.176 184 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.232 184 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.232 184 G C -0.018 174.714 174.900 -0.279 0.000 0.986 184 G CA -0.598 44.368 45.100 -0.223 0.000 0.643 184 G HN 0.166 nan 8.290 nan 0.000 0.522 185 F N 0.585 120.525 119.950 -0.015 0.000 2.484 185 F HA 0.631 5.157 4.527 -0.001 0.000 0.360 185 F C 1.702 177.510 175.800 0.014 0.000 1.101 185 F CA -0.171 57.833 58.000 0.006 0.000 1.251 185 F CB 0.795 39.806 39.000 0.019 0.000 1.132 185 F HN -0.114 nan 8.300 nan 0.000 0.570 186 R N 0.661 121.273 120.500 0.187 0.000 2.428 186 R HA 0.121 4.460 4.340 -0.001 0.000 0.193 186 R C 0.315 176.695 176.300 0.133 0.000 0.852 186 R CA 0.183 56.355 56.100 0.119 0.000 1.055 186 R CB 0.006 30.343 30.300 0.062 0.000 1.343 186 R HN 0.341 nan 8.270 nan 0.000 0.655 187 K N 2.318 122.806 120.400 0.147 0.000 2.751 187 K HA 0.315 4.634 4.320 -0.001 0.000 0.252 187 K C -0.029 176.652 176.600 0.135 0.000 1.277 187 K CA 0.047 56.410 56.287 0.126 0.000 1.226 187 K CB -0.393 32.176 32.500 0.115 0.000 1.658 187 K HN 0.165 nan 8.250 nan 0.000 0.303 188 I N 0.941 121.616 120.570 0.175 0.000 2.365 188 I HA 0.144 4.313 4.170 -0.001 0.000 0.291 188 I C 0.168 176.408 176.117 0.204 0.000 1.004 188 I CA -0.875 60.556 61.300 0.217 0.000 1.311 188 I CB 1.305 39.514 38.000 0.348 0.000 1.401 188 I HN -0.191 nan 8.210 nan 0.000 0.491 189 V N 6.718 126.648 119.914 0.027 0.000 2.495 189 V HA 0.303 4.422 4.120 -0.001 0.000 0.298 189 V C -0.468 175.453 176.094 -0.288 0.000 1.031 189 V CA -0.663 61.535 62.300 -0.171 0.000 0.871 189 V CB 1.751 33.426 31.823 -0.246 0.000 0.988 189 V HN 0.422 nan 8.190 nan 0.000 0.432 190 F N 5.758 125.242 119.950 -0.777 0.000 2.404 190 F HA 0.626 5.152 4.527 -0.002 0.000 0.345 190 F C -0.358 175.183 175.800 -0.432 0.000 1.110 190 F CA -0.577 56.917 58.000 -0.842 0.000 1.130 190 F CB 1.308 39.464 39.000 -1.408 0.000 1.129 190 F HN 0.402 nan 8.300 nan 0.000 0.500 191 L N 6.938 127.592 121.223 -0.948 0.000 2.280 191 L HA 0.788 5.128 4.340 -0.001 0.000 0.287 191 L C -0.342 176.071 176.870 -0.762 0.000 1.023 191 L CA 0.097 54.576 54.840 -0.601 0.000 0.819 191 L CB 0.663 42.476 42.059 -0.408 0.000 1.212 191 L HN 0.681 nan 8.230 nan 0.000 0.420 192 G N 3.514 112.108 108.800 -0.344 0.000 3.086 192 G HA2 0.577 4.536 3.960 -0.001 0.000 0.282 192 G HA3 0.577 4.536 3.960 -0.001 0.000 0.282 192 G C -1.335 173.512 174.900 -0.088 0.000 1.343 192 G CA -0.614 44.390 45.100 -0.160 0.000 0.895 192 G HN 0.511 nan 8.290 nan 0.000 0.557 193 E N 0.076 120.247 120.200 -0.048 0.000 2.222 193 E HA 0.408 4.757 4.350 -0.001 0.000 0.272 193 E C -0.311 176.263 176.600 -0.043 0.000 0.982 193 E CA -0.544 55.817 56.400 -0.066 0.000 0.842 193 E CB 1.955 31.601 29.700 -0.090 0.000 1.144 193 E HN 0.233 nan 8.360 nan 0.000 0.397 194 K N 1.432 121.803 120.400 -0.047 0.000 2.107 194 K HA 0.098 4.418 4.320 -0.001 0.000 0.251 194 K C -0.630 175.943 176.600 -0.045 0.000 1.012 194 K CA -0.419 55.845 56.287 -0.039 0.000 0.920 194 K CB 0.463 32.943 32.500 -0.033 0.000 1.033 194 K HN 0.527 nan 8.250 nan 0.000 0.478 195 D N 2.175 122.552 120.400 -0.039 0.000 2.699 195 D HA -0.132 4.508 4.640 -0.001 0.000 0.239 195 D C -0.298 175.981 176.300 -0.036 0.000 1.136 195 D CA 1.162 55.143 54.000 -0.033 0.000 0.668 195 D CB -0.838 39.948 40.800 -0.024 0.000 1.060 195 D HN 0.734 nan 8.370 nan 0.000 0.429 196 D N -1.093 119.275 120.400 -0.053 0.000 2.599 196 D HA 0.032 4.671 4.640 -0.001 0.000 0.249 196 D C -0.095 176.155 176.300 -0.083 0.000 1.313 196 D CA -0.395 53.575 54.000 -0.051 0.000 0.815 196 D CB 0.215 40.983 40.800 -0.054 0.000 1.077 196 D HN -0.094 nan 8.370 nan 0.000 0.492 197 D N 0.681 120.997 120.400 -0.140 0.000 2.525 197 D HA -0.076 4.564 4.640 -0.001 0.000 0.235 197 D C 0.622 176.774 176.300 -0.247 0.000 1.137 197 D CA 0.552 54.318 54.000 -0.389 0.000 0.868 197 D CB 0.171 40.692 40.800 -0.465 0.000 1.180 197 D HN 0.346 nan 8.370 nan 0.000 0.465 198 W N -1.570 119.730 121.300 0.000 0.000 2.062 198 W HA -0.296 4.364 4.660 -0.001 0.000 0.257 198 W C 0.965 177.461 176.519 -0.038 0.000 1.024 198 W CA 0.611 57.950 57.345 -0.009 0.000 0.471 198 W CB -2.499 26.936 29.460 -0.042 0.000 2.039 198 W HN 0.474 nan 8.180 nan 0.000 1.321 199 T N -2.251 112.365 114.554 0.103 0.000 2.881 199 T HA 0.547 4.896 4.350 -0.001 0.000 0.278 199 T C 1.036 175.793 174.700 0.094 0.000 0.982 199 T CA -0.126 62.022 62.100 0.081 0.000 0.989 199 T CB 1.681 70.597 68.868 0.079 0.000 1.058 199 T HN 0.146 nan 8.240 nan 0.000 0.529 200 R N 0.359 120.930 120.500 0.119 0.000 2.120 200 R HA 0.013 4.352 4.340 -0.001 0.000 0.234 200 R C 2.693 179.013 176.300 0.034 0.000 1.123 200 R CA 1.367 57.532 56.100 0.108 0.000 0.975 200 R CB -0.950 29.433 30.300 0.139 0.000 0.866 200 R HN 0.883 nan 8.270 nan 0.000 0.446 201 G N 0.758 109.570 108.800 0.020 0.000 2.418 201 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.217 201 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.217 201 G C 1.551 176.451 174.900 0.000 0.000 1.158 201 G CA 0.772 45.873 45.100 0.000 0.000 0.771 201 G HN 0.406 nan 8.290 nan 0.000 0.545 202 A N 1.230 124.038 122.820 -0.020 0.000 1.908 202 A HA 0.195 4.515 4.320 -0.001 0.000 0.218 202 A C 2.817 180.359 177.584 -0.070 0.000 1.181 202 A CA 2.394 54.392 52.037 -0.064 0.000 0.627 202 A CB -0.798 18.138 19.000 -0.106 0.000 0.818 202 A HN 0.813 nan 8.150 nan 0.000 0.445 203 A N -0.355 122.452 122.820 -0.021 0.000 1.930 203 A HA -0.136 4.183 4.320 -0.001 0.000 0.217 203 A C 2.234 179.803 177.584 -0.026 0.000 1.175 203 A CA 1.460 53.497 52.037 -0.001 0.000 0.627 203 A CB -0.426 18.610 19.000 0.061 0.000 0.815 203 A HN 0.566 nan 8.150 nan 0.000 0.443 204 R N -0.892 119.576 120.500 -0.053 0.000 2.081 204 R HA -0.106 4.233 4.340 -0.001 0.000 0.235 204 R C 2.516 178.584 176.300 -0.386 0.000 1.131 204 R CA 1.446 57.492 56.100 -0.090 0.000 0.960 204 R CB -0.350 29.910 30.300 -0.067 0.000 0.856 204 R HN 0.592 nan 8.270 nan 0.000 0.436 205 R N 0.965 121.137 120.500 -0.547 0.000 2.083 205 R HA -0.157 4.182 4.340 -0.001 0.000 0.237 205 R C 2.158 178.256 176.300 -0.337 0.000 1.137 205 R CA 1.733 57.327 56.100 -0.843 0.000 0.951 205 R CB -0.301 29.748 30.300 -0.418 0.000 0.851 205 R HN 0.241 nan 8.270 nan 0.000 0.434 206 A N 0.171 122.889 122.820 -0.170 0.000 1.933 206 A HA -0.081 4.238 4.320 -0.001 0.000 0.218 206 A C 2.354 179.927 177.584 -0.019 0.000 1.175 206 A CA 1.751 53.744 52.037 -0.074 0.000 0.628 206 A CB -1.146 17.820 19.000 -0.057 0.000 0.814 206 A HN 0.613 nan 8.150 nan 0.000 0.444 207 G N -1.244 107.570 108.800 0.023 0.000 2.402 207 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.216 207 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.216 207 G C 1.448 176.486 174.900 0.230 0.000 1.162 207 G CA 1.061 46.257 45.100 0.160 0.000 0.777 207 G HN 0.541 nan 8.290 nan 0.000 0.539 208 F N 1.700 121.645 119.950 -0.009 0.000 2.095 208 F HA -0.041 4.485 4.527 -0.001 0.000 0.298 208 F C 2.607 178.420 175.800 0.022 0.000 1.104 208 F CA 2.030 60.045 58.000 0.025 0.000 1.232 208 F CB -0.106 38.761 39.000 -0.223 0.000 0.987 208 F HN 0.022 nan 8.300 nan 0.000 0.475 209 K N -0.040 120.272 120.400 -0.147 0.000 2.097 209 K HA -0.198 4.122 4.320 -0.001 0.000 0.205 209 K C 2.340 178.849 176.600 -0.150 0.000 1.050 209 K CA 1.428 57.579 56.287 -0.226 0.000 0.938 209 K CB -0.319 32.155 32.500 -0.044 0.000 0.718 209 K HN 0.275 nan 8.250 nan 0.000 0.442 210 R N 0.904 121.388 120.500 -0.027 0.000 2.081 210 R HA -0.138 4.202 4.340 -0.001 0.000 0.235 210 R C 2.202 178.586 176.300 0.139 0.000 1.131 210 R CA 1.433 57.564 56.100 0.051 0.000 0.960 210 R CB -0.202 30.122 30.300 0.039 0.000 0.856 210 R HN 0.181 nan 8.270 nan 0.000 0.436 211 A N 0.732 123.653 122.820 0.169 0.000 1.902 211 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 211 A C 2.149 179.669 177.584 -0.106 0.000 1.181 211 A CA 1.459 53.505 52.037 0.014 0.000 0.623 211 A CB -0.357 18.566 19.000 -0.129 0.000 0.818 211 A HN 0.273 nan 8.150 nan 0.000 0.443 212 M N -0.949 118.501 119.600 -0.251 0.000 2.132 212 M HA -0.086 4.394 4.480 -0.001 0.000 0.263 212 M C 2.256 178.482 176.300 -0.124 0.000 1.065 212 M CA 1.717 56.866 55.300 -0.253 0.000 1.122 212 M CB -1.213 31.112 32.600 -0.458 0.000 1.365 212 M HN 0.570 nan 8.290 nan 0.000 0.411 213 R N 0.753 121.195 120.500 -0.096 0.000 2.083 213 R HA -0.166 4.173 4.340 -0.001 0.000 0.237 213 R C 1.901 178.193 176.300 -0.013 0.000 1.137 213 R CA 1.793 57.868 56.100 -0.042 0.000 0.951 213 R CB -0.124 30.158 30.300 -0.030 0.000 0.851 213 R HN 0.441 nan 8.270 nan 0.000 0.434 214 E N -0.486 119.722 120.200 0.014 0.000 2.204 214 E HA -0.150 4.199 4.350 -0.001 0.000 0.195 214 E C 1.509 178.116 176.600 0.012 0.000 0.990 214 E CA 0.960 57.381 56.400 0.036 0.000 0.821 214 E CB 0.023 29.784 29.700 0.103 0.000 0.750 214 E HN 0.461 nan 8.360 nan 0.000 0.477 215 A N 0.215 123.028 122.820 -0.011 0.000 2.238 215 A HA 0.237 4.557 4.320 -0.001 0.000 0.208 215 A C 1.654 179.229 177.584 -0.014 0.000 1.177 215 A CA 0.708 52.733 52.037 -0.019 0.000 0.804 215 A CB -0.243 18.734 19.000 -0.038 0.000 0.823 215 A HN 0.299 nan 8.150 nan 0.000 0.482 216 G N -1.036 107.756 108.800 -0.012 0.000 2.176 216 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.252 216 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.252 216 G C 0.041 174.937 174.900 -0.008 0.000 1.024 216 G CA 0.650 45.746 45.100 -0.007 0.000 0.755 216 G HN 0.459 nan 8.290 nan 0.000 0.507 217 L N -0.929 120.282 121.223 -0.020 0.000 2.335 217 L HA 0.528 4.867 4.340 -0.001 0.000 0.268 217 L C 0.660 177.520 176.870 -0.018 0.000 1.016 217 L CA -1.369 53.462 54.840 -0.015 0.000 0.805 217 L CB 0.827 42.873 42.059 -0.022 0.000 1.311 217 L HN 0.091 nan 8.230 nan 0.000 0.456 218 N N 1.710 120.413 118.700 0.004 0.000 2.399 218 N HA 0.123 4.862 4.740 -0.001 0.000 0.259 218 N C -1.899 173.613 175.510 0.004 0.000 1.160 218 N CA -1.748 51.316 53.050 0.022 0.000 0.946 218 N CB 0.958 39.482 38.487 0.062 0.000 1.156 218 N HN 0.233 nan 8.380 nan 0.000 0.489 219 P HA -0.007 nan 4.420 nan 0.000 0.233 219 P C -0.089 177.273 177.300 0.102 0.000 1.167 219 P CA 0.568 63.640 63.100 -0.047 0.000 0.770 219 P CB 0.270 31.929 31.700 -0.068 0.000 0.837 220 D N 0.707 121.173 120.400 0.109 0.000 2.994 220 D HA 0.036 4.675 4.640 -0.001 0.000 0.240 220 D C -0.238 176.178 176.300 0.194 0.000 1.195 220 D CA 0.060 54.151 54.000 0.153 0.000 0.957 220 D CB -0.740 40.135 40.800 0.125 0.000 1.105 220 D HN 0.091 nan 8.370 nan 0.000 0.477 221 Q N 1.792 121.694 119.800 0.170 0.000 2.674 221 Q HA 0.297 4.637 4.340 -0.001 0.000 0.249 221 Q C -0.849 175.074 176.000 -0.129 0.000 1.011 221 Q CA -0.507 55.222 55.803 -0.124 0.000 0.734 221 Q CB 1.131 29.818 28.738 -0.086 0.000 1.201 221 Q HN 0.436 nan 8.270 nan 0.000 0.498 222 E N 1.069 121.229 120.200 -0.068 0.000 2.407 222 E HA 0.570 4.919 4.350 -0.001 0.000 0.279 222 E C -1.262 175.433 176.600 0.158 0.000 1.012 222 E CA -0.894 55.520 56.400 0.023 0.000 0.800 222 E CB 1.503 31.274 29.700 0.119 0.000 1.276 222 E HN 0.070 nan 8.360 nan 0.000 0.452 223 I N 1.087 121.705 120.570 0.079 0.000 2.582 223 I HA 0.449 4.618 4.170 -0.001 0.000 0.292 223 I C -0.602 175.525 176.117 0.016 0.000 1.066 223 I CA -0.699 60.650 61.300 0.081 0.000 1.053 223 I CB 1.880 39.921 38.000 0.069 0.000 1.241 223 I HN 0.610 nan 8.210 nan 0.000 0.421 224 R N 6.520 127.031 120.500 0.019 0.000 2.534 224 R HA 0.866 5.205 4.340 -0.001 0.000 0.301 224 R C -0.857 175.430 176.300 -0.022 0.000 0.961 224 R CA -0.714 55.382 56.100 -0.007 0.000 0.871 224 R CB 2.911 33.215 30.300 0.007 0.000 1.170 224 R HN 0.627 nan 8.270 nan 0.000 0.446 225 L N -1.675 119.522 121.223 -0.043 0.000 2.654 225 L HA 0.834 5.173 4.340 -0.001 0.000 0.257 225 L C 0.290 177.125 176.870 -0.059 0.000 1.093 225 L CA -0.630 54.183 54.840 -0.045 0.000 0.903 225 L CB 1.333 43.365 42.059 -0.044 0.000 1.520 225 L HN 0.712 nan 8.230 nan 0.000 0.402 226 G N 0.372 109.139 108.800 -0.055 0.000 2.574 226 G HA2 0.214 4.173 3.960 -0.001 0.000 0.282 226 G HA3 0.214 4.173 3.960 -0.001 0.000 0.282 226 G C -0.161 174.695 174.900 -0.073 0.000 1.257 226 G CA 0.887 45.948 45.100 -0.066 0.000 0.956 226 G HN 2.183 nan 8.290 nan 0.000 0.560 227 A N -1.094 121.667 122.820 -0.098 0.000 2.610 227 A HA 0.839 5.158 4.320 -0.001 0.000 0.291 227 A C -3.150 174.320 177.584 -0.190 0.000 1.086 227 A CA -0.382 51.586 52.037 -0.115 0.000 0.677 227 A CB 1.259 20.204 19.000 -0.091 0.000 1.278 227 A HN 0.741 nan 8.150 nan 0.000 0.414 228 P HA 0.280 nan 4.420 nan 0.000 0.264 228 P C -2.519 174.340 177.300 -0.735 0.000 1.193 228 P CA -0.277 62.542 63.100 -0.468 0.000 0.763 228 P CB 0.029 31.479 31.700 -0.417 0.000 0.810 229 P HA 0.239 nan 4.420 nan 0.000 0.294 229 P C -0.735 176.401 177.300 -0.272 0.000 1.294 229 P CA -0.725 62.079 63.100 -0.492 0.000 0.827 229 P CB 0.727 32.200 31.700 -0.379 0.000 0.992 230 L N 2.714 123.808 121.223 -0.216 0.000 2.540 230 L HA 0.102 4.442 4.340 -0.001 0.000 0.276 230 L C 0.852 177.631 176.870 -0.152 0.000 1.212 230 L CA 1.132 55.872 54.840 -0.167 0.000 0.893 230 L CB -0.209 41.753 42.059 -0.162 0.000 1.138 230 L HN 0.560 nan 8.230 nan 0.000 0.491 231 S N 3.967 119.596 115.700 -0.119 0.000 2.730 231 S HA 0.463 4.932 4.470 -0.001 0.000 0.284 231 S C 1.408 175.967 174.600 -0.068 0.000 1.153 231 S CA -0.752 57.389 58.200 -0.097 0.000 0.995 231 S CB 0.739 63.895 63.200 -0.073 0.000 1.058 231 S HN 0.535 nan 8.310 nan 0.000 0.552 232 I N 0.676 121.226 120.570 -0.034 0.000 2.163 232 I HA -0.183 3.986 4.170 -0.001 0.000 0.243 232 I C 2.880 178.993 176.117 -0.006 0.000 1.085 232 I CA 1.750 63.065 61.300 0.025 0.000 1.347 232 I CB -0.472 37.597 38.000 0.116 0.000 1.044 232 I HN 0.835 nan 8.210 nan 0.000 0.408 233 E N 0.901 121.092 120.200 -0.015 0.000 2.118 233 E HA -0.269 4.081 4.350 -0.001 0.000 0.195 233 E C 1.688 178.263 176.600 -0.041 0.000 0.992 233 E CA 1.549 57.934 56.400 -0.026 0.000 0.804 233 E CB 0.044 29.731 29.700 -0.023 0.000 0.741 233 E HN 0.447 nan 8.360 nan 0.000 0.458 234 D N -0.626 119.743 120.400 -0.052 0.000 2.144 234 D HA -0.134 4.506 4.640 -0.001 0.000 0.199 234 D C 1.840 178.099 176.300 -0.068 0.000 0.984 234 D CA 1.232 55.194 54.000 -0.063 0.000 0.834 234 D CB -0.550 40.203 40.800 -0.079 0.000 0.955 234 D HN 0.333 nan 8.370 nan 0.000 0.465 235 G N 0.961 109.720 108.800 -0.069 0.000 2.418 235 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.217 235 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.217 235 G C 1.911 176.767 174.900 -0.073 0.000 1.158 235 G CA 0.777 45.832 45.100 -0.075 0.000 0.771 235 G HN 0.227 nan 8.290 nan 0.000 0.545 236 V N 1.676 121.548 119.914 -0.070 0.000 2.255 236 V HA -0.186 3.933 4.120 -0.001 0.000 0.247 236 V C 3.351 179.412 176.094 -0.054 0.000 1.051 236 V CA 2.164 64.423 62.300 -0.069 0.000 1.018 236 V CB -1.008 30.778 31.823 -0.063 0.000 0.641 236 V HN 0.475 nan 8.190 nan 0.000 0.445 237 A N -0.209 122.582 122.820 -0.048 0.000 1.972 237 A HA -0.089 4.230 4.320 -0.001 0.000 0.219 237 A C 2.344 179.905 177.584 -0.039 0.000 1.169 237 A CA 1.997 54.010 52.037 -0.040 0.000 0.635 237 A CB -0.651 18.326 19.000 -0.038 0.000 0.810 237 A HN 0.604 nan 8.150 nan 0.000 0.446 238 A N -0.317 122.475 122.820 -0.047 0.000 2.014 238 A HA 0.287 4.607 4.320 -0.001 0.000 0.218 238 A C 2.411 179.977 177.584 -0.030 0.000 1.163 238 A CA 1.578 53.590 52.037 -0.042 0.000 0.652 238 A CB -0.834 18.128 19.000 -0.064 0.000 0.808 238 A HN 0.965 nan 8.150 nan 0.000 0.449 239 A N 0.235 123.034 122.820 -0.035 0.000 1.859 239 A HA -0.282 4.038 4.320 -0.001 0.000 0.217 239 A C 2.072 179.650 177.584 -0.011 0.000 1.198 239 A CA 1.987 54.008 52.037 -0.026 0.000 0.629 239 A CB -0.732 18.246 19.000 -0.037 0.000 0.830 239 A HN 0.646 nan 8.150 nan 0.000 0.446 240 E N -0.231 119.960 120.200 -0.015 0.000 2.058 240 E HA -0.202 4.148 4.350 -0.001 0.000 0.194 240 E C 2.051 178.648 176.600 -0.006 0.000 0.997 240 E CA 1.419 57.813 56.400 -0.011 0.000 0.801 240 E CB -0.247 29.443 29.700 -0.017 0.000 0.746 240 E HN 0.635 nan 8.360 nan 0.000 0.450 241 L N 0.533 121.752 121.223 -0.007 0.000 2.017 241 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 241 L C 2.660 179.544 176.870 0.023 0.000 1.073 241 L CA 1.074 55.912 54.840 -0.003 0.000 0.745 241 L CB -0.370 41.687 42.059 -0.004 0.000 0.894 241 L HN 0.228 nan 8.230 nan 0.000 0.432 242 I N -0.422 120.179 120.570 0.052 0.000 2.202 242 I HA -0.300 3.869 4.170 -0.001 0.000 0.242 242 I C 2.322 178.518 176.117 0.131 0.000 1.091 242 I CA 1.359 62.739 61.300 0.134 0.000 1.368 242 I CB -0.187 37.868 38.000 0.092 0.000 1.058 242 I HN 0.211 nan 8.210 nan 0.000 0.410 243 L N -0.112 121.150 121.223 0.065 0.000 2.291 243 L HA -0.142 4.198 4.340 -0.001 0.000 0.214 243 L C 2.606 179.490 176.870 0.024 0.000 1.120 243 L CA 0.626 55.498 54.840 0.055 0.000 0.799 243 L CB -0.443 41.636 42.059 0.032 0.000 0.925 243 L HN 0.317 nan 8.230 nan 0.000 0.446 244 Q N -0.075 119.723 119.800 -0.004 0.000 2.049 244 Q HA -0.210 4.129 4.340 -0.001 0.000 0.198 244 Q C 2.011 177.956 176.000 -0.092 0.000 0.971 244 Q CA 1.459 57.239 55.803 -0.037 0.000 0.833 244 Q CB 0.050 28.764 28.738 -0.040 0.000 0.896 244 Q HN 0.534 nan 8.270 nan 0.000 0.434 245 E N -0.729 119.372 120.200 -0.165 0.000 2.112 245 E HA -0.113 4.237 4.350 -0.001 0.000 0.190 245 E C -0.266 176.000 176.600 -0.556 0.000 0.979 245 E CA 0.501 56.647 56.400 -0.424 0.000 0.814 245 E CB 0.342 29.659 29.700 -0.639 0.000 0.762 245 E HN 0.221 nan 8.360 nan 0.000 0.460 246 Y N 0.020 120.334 120.300 0.024 0.000 2.658 246 Y HA 0.281 4.832 4.550 0.000 0.000 0.362 246 Y C -1.985 173.934 175.900 0.031 0.000 1.017 246 Y CA -2.302 55.819 58.100 0.034 0.000 1.134 246 Y CB 1.260 39.748 38.460 0.046 0.000 1.144 246 Y HN 0.105 nan 8.280 nan 0.000 0.655 247 P HA -0.134 nan 4.420 nan 0.000 0.222 247 P C 0.274 177.626 177.300 0.087 0.000 1.147 247 P CA 1.477 64.623 63.100 0.076 0.000 0.790 247 P CB 0.570 32.294 31.700 0.041 0.000 0.780 248 D N -0.794 119.671 120.400 0.109 0.000 2.342 248 D HA 0.042 4.681 4.640 -0.001 0.000 0.221 248 D C 0.235 176.600 176.300 0.109 0.000 1.101 248 D CA 0.278 54.336 54.000 0.096 0.000 0.837 248 D CB -0.288 40.565 40.800 0.088 0.000 0.938 248 D HN 0.100 nan 8.370 nan 0.000 0.508 249 T N 1.904 116.533 114.554 0.125 0.000 2.933 249 T HA -0.017 4.333 4.350 -0.001 0.000 0.306 249 T C 1.068 175.833 174.700 0.108 0.000 1.045 249 T CA 0.236 62.402 62.100 0.111 0.000 1.143 249 T CB 0.922 69.850 68.868 0.099 0.000 1.003 249 T HN 0.216 nan 8.240 nan 0.000 0.540 250 D N -0.300 120.181 120.400 0.136 0.000 2.441 250 D HA 0.159 4.798 4.640 -0.001 0.000 0.210 250 D C 0.304 176.714 176.300 0.182 0.000 1.102 250 D CA -0.207 53.906 54.000 0.189 0.000 0.840 250 D CB 0.009 40.964 40.800 0.259 0.000 0.990 250 D HN 0.406 nan 8.370 nan 0.000 0.505 251 C N 0.657 120.008 119.300 0.085 0.000 2.931 251 C HA 0.609 5.069 4.460 -0.001 0.000 0.370 251 C C -1.701 173.279 174.990 -0.016 0.000 1.071 251 C CA -0.884 58.101 59.018 -0.054 0.000 1.266 251 C CB 0.207 27.783 27.740 -0.273 0.000 1.691 251 C HN 0.252 nan 8.230 nan 0.000 0.511 252 I N 5.731 126.283 120.570 -0.031 0.000 2.389 252 I HA 0.395 4.564 4.170 -0.001 0.000 0.288 252 I C -0.765 175.372 176.117 0.034 0.000 0.999 252 I CA -0.355 60.930 61.300 -0.025 0.000 1.129 252 I CB 1.352 39.322 38.000 -0.049 0.000 1.288 252 I HN 0.501 nan 8.210 nan 0.000 0.444 253 F N 7.243 127.087 119.950 -0.177 0.000 2.361 253 F HA 0.480 5.007 4.527 -0.001 0.000 0.364 253 F C -0.188 175.375 175.800 -0.395 0.000 1.120 253 F CA -1.456 56.458 58.000 -0.144 0.000 1.102 253 F CB 0.507 39.532 39.000 0.041 0.000 1.183 253 F HN 0.373 nan 8.300 nan 0.000 0.476 254 C N 5.848 125.035 119.300 -0.189 0.000 2.370 254 C HA 0.291 4.750 4.460 -0.001 0.000 0.354 254 C C 1.928 176.577 174.990 -0.569 0.000 1.218 254 C CA -0.764 57.962 59.018 -0.487 0.000 2.154 254 C CB 1.261 28.886 27.740 -0.192 0.000 2.391 254 C HN 0.833 nan 8.230 nan 0.000 0.540 255 V N 2.545 122.054 119.914 -0.675 0.000 2.594 255 V HA -0.042 4.078 4.120 -0.001 0.000 0.253 255 V C 1.047 177.065 176.094 -0.127 0.000 1.069 255 V CA 2.590 64.654 62.300 -0.393 0.000 1.082 255 V CB -0.175 31.483 31.823 -0.275 0.000 0.680 255 V HN 1.053 nan 8.190 nan 0.000 0.469 256 S N -2.597 113.069 115.700 -0.056 0.000 2.705 256 S HA 0.346 4.815 4.470 -0.001 0.000 0.280 256 S C 0.155 174.822 174.600 0.112 0.000 1.174 256 S CA -0.112 58.167 58.200 0.132 0.000 0.823 256 S CB 1.202 64.442 63.200 0.067 0.000 1.162 256 S HN 0.122 nan 8.310 nan 0.000 0.487 257 D N 0.579 121.100 120.400 0.201 0.000 2.264 257 D HA -0.007 4.633 4.640 -0.001 0.000 0.208 257 D C 1.781 178.112 176.300 0.051 0.000 0.966 257 D CA 1.142 55.242 54.000 0.167 0.000 0.864 257 D CB -0.211 40.764 40.800 0.291 0.000 0.933 257 D HN 0.375 nan 8.370 nan 0.000 0.499 258 M N 0.530 120.073 119.600 -0.095 0.000 2.064 258 M HA -0.047 4.433 4.480 -0.001 0.000 0.260 258 M C -0.777 175.518 176.300 -0.008 0.000 1.073 258 M CA 1.292 56.529 55.300 -0.105 0.000 1.124 258 M CB -2.473 29.972 32.600 -0.259 0.000 1.326 258 M HN -0.019 nan 8.290 nan 0.000 0.410 259 P HA -0.056 nan 4.420 nan 0.000 0.220 259 P C 1.250 178.532 177.300 -0.029 0.000 1.148 259 P CA 1.947 65.012 63.100 -0.058 0.000 0.803 259 P CB -0.216 31.415 31.700 -0.116 0.000 0.782 260 A N -0.298 122.524 122.820 0.003 0.000 1.933 260 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 260 A C 2.115 179.739 177.584 0.067 0.000 1.175 260 A CA 1.333 53.388 52.037 0.030 0.000 0.628 260 A CB -1.809 17.234 19.000 0.071 0.000 0.814 260 A HN 0.154 nan 8.150 nan 0.000 0.444 261 F N 1.078 121.012 119.950 -0.026 0.000 2.146 261 F HA 0.035 4.562 4.527 -0.001 0.000 0.298 261 F C 2.285 178.071 175.800 -0.024 0.000 1.096 261 F CA 1.419 59.410 58.000 -0.016 0.000 1.275 261 F CB -0.743 38.250 39.000 -0.012 0.000 1.008 261 F HN 0.190 nan 8.300 nan 0.000 0.480 262 G N 0.686 109.436 108.800 -0.084 0.000 2.418 262 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.217 262 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.217 262 G C 1.629 176.416 174.900 -0.188 0.000 1.158 262 G CA 0.968 45.963 45.100 -0.175 0.000 0.771 262 G HN 0.438 nan 8.290 nan 0.000 0.545 263 L N 0.206 121.355 121.223 -0.123 0.000 2.012 263 L HA -0.034 4.305 4.340 -0.001 0.000 0.210 263 L C 2.566 179.361 176.870 -0.124 0.000 1.073 263 L CA 1.833 56.611 54.840 -0.104 0.000 0.748 263 L CB -0.620 41.394 42.059 -0.075 0.000 0.891 263 L HN 0.204 nan 8.230 nan 0.000 0.431 264 L N -0.962 120.173 121.223 -0.147 0.000 2.012 264 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 264 L C 2.725 179.469 176.870 -0.210 0.000 1.073 264 L CA 2.210 56.961 54.840 -0.148 0.000 0.748 264 L CB -1.186 40.800 42.059 -0.121 0.000 0.891 264 L HN 0.514 nan 8.230 nan 0.000 0.431 265 S N -0.852 114.629 115.700 -0.365 0.000 2.365 265 S HA -0.288 4.181 4.470 -0.001 0.000 0.225 265 S C 2.294 176.784 174.600 -0.183 0.000 1.039 265 S CA 1.632 59.631 58.200 -0.336 0.000 1.033 265 S CB -0.393 62.525 63.200 -0.470 0.000 0.887 265 S HN 0.532 nan 8.310 nan 0.000 0.447 266 R N 0.894 121.300 120.500 -0.155 0.000 2.092 266 R HA 0.196 4.536 4.340 -0.001 0.000 0.231 266 R C 2.261 178.518 176.300 -0.072 0.000 1.119 266 R CA 1.418 57.460 56.100 -0.097 0.000 0.970 266 R CB -0.935 29.316 30.300 -0.082 0.000 0.864 266 R HN 0.521 nan 8.270 nan 0.000 0.440 267 L N 0.306 121.486 121.223 -0.072 0.000 2.046 267 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 267 L C 2.295 179.140 176.870 -0.041 0.000 1.077 267 L CA 1.616 56.428 54.840 -0.047 0.000 0.747 267 L CB -0.403 41.632 42.059 -0.040 0.000 0.896 267 L HN 0.198 nan 8.230 nan 0.000 0.432 268 K N -0.703 119.664 120.400 -0.056 0.000 2.097 268 K HA -0.156 4.163 4.320 -0.001 0.000 0.205 268 K C 2.403 178.981 176.600 -0.037 0.000 1.050 268 K CA 1.468 57.729 56.287 -0.043 0.000 0.938 268 K CB -0.204 32.265 32.500 -0.052 0.000 0.718 268 K HN 0.118 nan 8.250 nan 0.000 0.442 269 S N 1.673 117.345 115.700 -0.047 0.000 2.359 269 S HA -0.120 4.350 4.470 -0.001 0.000 0.224 269 S C 1.921 176.505 174.600 -0.026 0.000 1.035 269 S CA 1.382 59.560 58.200 -0.037 0.000 1.018 269 S CB -0.211 62.962 63.200 -0.045 0.000 0.876 269 S HN 0.418 nan 8.310 nan 0.000 0.448 270 I N -2.752 117.802 120.570 -0.026 0.000 3.419 270 I HA 0.405 4.575 4.170 -0.001 0.000 0.286 270 I C 1.330 177.440 176.117 -0.012 0.000 1.268 270 I CA 0.675 61.964 61.300 -0.018 0.000 1.414 270 I CB -0.301 37.688 38.000 -0.019 0.000 1.074 270 I HN 0.436 nan 8.210 nan 0.000 0.457 271 G N 1.540 110.333 108.800 -0.013 0.000 2.144 271 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.218 271 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.218 271 G C 0.056 174.954 174.900 -0.002 0.000 0.988 271 G CA 0.000 45.097 45.100 -0.006 0.000 0.659 271 G HN 0.249 nan 8.290 nan 0.000 0.522 272 V N 1.633 121.545 119.914 -0.004 0.000 2.427 272 V HA 0.589 4.709 4.120 -0.001 0.000 0.268 272 V C 1.113 177.209 176.094 0.004 0.000 1.046 272 V CA 0.061 62.363 62.300 0.003 0.000 0.970 272 V CB 0.961 32.786 31.823 0.003 0.000 1.001 272 V HN 1.086 nan 8.190 nan 0.000 0.476 273 A N 5.963 128.790 122.820 0.012 0.000 2.454 273 A HA 0.548 4.867 4.320 -0.001 0.000 0.260 273 A C -0.235 177.362 177.584 0.021 0.000 1.106 273 A CA -0.167 51.879 52.037 0.015 0.000 0.780 273 A CB 0.279 19.290 19.000 0.018 0.000 1.044 273 A HN 0.669 nan 8.150 nan 0.000 0.498 274 V N 5.873 125.798 119.914 0.018 0.000 2.417 274 V HA 0.380 4.499 4.120 -0.001 0.000 0.291 274 V C -1.527 174.586 176.094 0.032 0.000 1.024 274 V CA -0.818 61.496 62.300 0.024 0.000 0.861 274 V CB 1.855 33.684 31.823 0.011 0.000 0.985 274 V HN 0.904 nan 8.190 nan 0.000 0.436 275 P HA 0.173 nan 4.420 nan 0.000 0.261 275 P C 0.733 178.081 177.300 0.080 0.000 1.268 275 P CA 0.034 63.174 63.100 0.067 0.000 0.833 275 P CB 0.811 32.564 31.700 0.089 0.000 1.231 276 E N 0.573 120.807 120.200 0.057 0.000 2.070 276 E HA -0.214 4.135 4.350 -0.001 0.000 0.197 276 E C 2.193 178.827 176.600 0.057 0.000 1.004 276 E CA 1.575 58.005 56.400 0.051 0.000 0.805 276 E CB -0.318 29.402 29.700 0.033 0.000 0.744 276 E HN 0.356 nan 8.360 nan 0.000 0.451 277 Q N -0.346 119.485 119.800 0.052 0.000 2.200 277 Q HA 0.088 4.427 4.340 -0.001 0.000 0.197 277 Q C -0.430 175.615 176.000 0.073 0.000 0.953 277 Q CA 0.578 56.414 55.803 0.055 0.000 0.851 277 Q CB 0.840 29.601 28.738 0.039 0.000 0.938 277 Q HN 0.054 nan 8.270 nan 0.000 0.488 278 V N 1.184 121.136 119.914 0.065 0.000 2.577 278 V HA 0.327 4.446 4.120 -0.001 0.000 0.303 278 V C -0.714 175.409 176.094 0.048 0.000 1.042 278 V CA -0.701 61.636 62.300 0.062 0.000 0.872 278 V CB 1.857 33.702 31.823 0.037 0.000 0.998 278 V HN 0.119 nan 8.190 nan 0.000 0.423 279 S N 2.929 118.652 115.700 0.038 0.000 2.632 279 S HA 0.718 5.187 4.470 -0.001 0.000 0.271 279 S C -0.344 174.220 174.600 -0.061 0.000 1.260 279 S CA -0.506 57.678 58.200 -0.027 0.000 1.010 279 S CB 1.768 64.877 63.200 -0.152 0.000 0.965 279 S HN 0.500 nan 8.310 nan 0.000 0.534 280 V N 2.547 122.431 119.914 -0.050 0.000 2.531 280 V HA 0.556 4.676 4.120 -0.001 0.000 0.301 280 V C -0.754 175.329 176.094 -0.018 0.000 1.034 280 V CA -0.558 61.726 62.300 -0.026 0.000 0.865 280 V CB 1.784 33.604 31.823 -0.005 0.000 0.995 280 V HN 0.649 nan 8.190 nan 0.000 0.424 281 V N 3.380 123.306 119.914 0.019 0.000 2.709 281 V HA 0.903 5.022 4.120 -0.001 0.000 0.308 281 V C 0.547 176.770 176.094 0.215 0.000 1.062 281 V CA 0.032 62.365 62.300 0.054 0.000 0.901 281 V CB 1.848 33.626 31.823 -0.076 0.000 1.003 281 V HN 0.961 nan 8.190 nan 0.000 0.425 282 G N 1.809 110.733 108.800 0.208 0.000 3.122 282 G HA2 0.791 4.750 3.960 -0.001 0.000 0.180 282 G HA3 0.791 4.750 3.960 -0.001 0.000 0.180 282 G C -1.691 173.480 174.900 0.452 0.000 1.279 282 G CA -0.559 44.713 45.100 0.287 0.000 0.987 282 G HN 0.525 nan 8.290 nan 0.000 0.589 283 F N -1.486 118.611 119.950 0.245 0.000 2.604 283 F HA 0.508 5.035 4.527 -0.001 0.000 0.316 283 F C 0.603 176.585 175.800 0.302 0.000 1.136 283 F CA 0.661 58.825 58.000 0.273 0.000 0.989 283 F CB 2.076 41.252 39.000 0.292 0.000 1.258 283 F HN 1.192 nan 8.300 nan 0.000 0.451 284 G N 3.666 112.614 108.800 0.248 0.000 2.253 284 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.209 284 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.209 284 G C 0.243 175.073 174.900 -0.116 0.000 0.997 284 G CA 0.016 45.239 45.100 0.204 0.000 0.640 284 G HN 1.493 nan 8.290 nan 0.000 0.496 285 N N -0.655 118.018 118.700 -0.046 0.000 2.714 285 N HA -0.171 4.569 4.740 -0.001 0.000 0.253 285 N C 0.150 175.594 175.510 -0.111 0.000 1.024 285 N CA 1.108 54.113 53.050 -0.076 0.000 0.726 285 N CB -1.737 36.676 38.487 -0.123 0.000 0.908 285 N HN 0.618 nan 8.380 nan 0.000 0.542 286 F N 0.237 120.205 119.950 0.030 0.000 2.435 286 F HA 0.153 4.680 4.527 -0.001 0.000 0.316 286 F C 2.160 177.950 175.800 -0.016 0.000 1.220 286 F CA 0.244 58.230 58.000 -0.025 0.000 1.241 286 F CB 0.330 39.274 39.000 -0.093 0.000 1.234 286 F HN 0.234 nan 8.300 nan 0.000 0.569 287 E N 0.438 120.762 120.200 0.206 0.000 2.085 287 E HA -0.185 4.165 4.350 -0.001 0.000 0.194 287 E C 1.997 178.706 176.600 0.183 0.000 0.994 287 E CA 1.716 58.230 56.400 0.189 0.000 0.801 287 E CB -0.041 29.772 29.700 0.188 0.000 0.743 287 E HN 0.550 nan 8.360 nan 0.000 0.453 288 V N -0.141 119.806 119.914 0.055 0.000 2.568 288 V HA -0.259 3.860 4.120 -0.001 0.000 0.253 288 V C 2.321 178.400 176.094 -0.024 0.000 1.072 288 V CA 1.976 64.215 62.300 -0.100 0.000 1.084 288 V CB -1.188 30.334 31.823 -0.502 0.000 0.676 288 V HN 0.358 nan 8.190 nan 0.000 0.469 289 S N 1.082 116.798 115.700 0.026 0.000 2.399 289 S HA -0.200 4.269 4.470 -0.001 0.000 0.231 289 S C 2.085 176.639 174.600 -0.077 0.000 1.022 289 S CA 1.578 59.793 58.200 0.024 0.000 0.983 289 S CB -0.651 62.576 63.200 0.044 0.000 0.803 289 S HN 0.679 nan 8.310 nan 0.000 0.480 290 R N -0.675 119.692 120.500 -0.221 0.000 2.240 290 R HA 0.259 4.599 4.340 -0.001 0.000 0.203 290 R C 0.499 176.302 176.300 -0.829 0.000 1.011 290 R CA 0.798 56.552 56.100 -0.577 0.000 1.007 290 R CB -0.065 29.730 30.300 -0.841 0.000 0.911 290 R HN 0.522 nan 8.270 nan 0.000 0.468 291 F N -0.747 119.208 119.950 0.008 0.000 2.798 291 F HA 0.385 4.911 4.527 -0.001 0.000 0.328 291 F C 0.852 176.682 175.800 0.050 0.000 1.098 291 F CA -0.820 57.188 58.000 0.013 0.000 1.172 291 F CB 0.125 39.117 39.000 -0.014 0.000 1.072 291 F HN -0.151 nan 8.300 nan 0.000 0.555 292 A N 0.778 123.712 122.820 0.189 0.000 2.429 292 A HA 0.486 4.806 4.320 -0.001 0.000 0.242 292 A C 0.496 178.179 177.584 0.164 0.000 1.088 292 A CA 0.247 52.440 52.037 0.261 0.000 0.784 292 A CB -0.100 19.106 19.000 0.344 0.000 1.038 292 A HN 0.275 nan 8.150 nan 0.000 0.501 293 S N 1.442 117.232 115.700 0.150 0.000 2.707 293 S HA 0.647 5.116 4.470 -0.001 0.000 0.312 293 S C -2.690 171.949 174.600 0.064 0.000 1.116 293 S CA -1.214 57.041 58.200 0.091 0.000 1.078 293 S CB 1.418 64.668 63.200 0.084 0.000 0.997 293 S HN 0.615 nan 8.310 nan 0.000 0.477 294 P HA 0.278 nan 4.420 nan 0.000 0.274 294 P C -0.375 176.956 177.300 0.052 0.000 1.246 294 P CA -0.442 62.686 63.100 0.047 0.000 0.795 294 P CB 0.526 32.248 31.700 0.037 0.000 1.006 295 E N 0.243 120.460 120.200 0.029 0.000 2.415 295 E HA 0.134 4.483 4.350 -0.001 0.000 0.262 295 E C -0.064 176.545 176.600 0.015 0.000 1.038 295 E CA -0.071 56.331 56.400 0.005 0.000 0.921 295 E CB 0.230 29.900 29.700 -0.049 0.000 0.950 295 E HN 0.356 nan 8.360 nan 0.000 0.438 296 I N 2.503 123.085 120.570 0.020 0.000 2.325 296 I HA 0.036 4.205 4.170 -0.001 0.000 0.291 296 I C 0.263 176.379 176.117 -0.002 0.000 1.019 296 I CA -0.272 61.048 61.300 0.033 0.000 1.302 296 I CB 1.208 39.256 38.000 0.080 0.000 1.401 296 I HN 0.373 nan 8.210 nan 0.000 0.485 297 S N 4.167 119.861 115.700 -0.009 0.000 2.558 297 S HA 0.210 4.679 4.470 -0.001 0.000 0.288 297 S C 0.169 174.726 174.600 -0.072 0.000 1.318 297 S CA 0.039 58.206 58.200 -0.055 0.000 1.056 297 S CB 0.846 64.029 63.200 -0.027 0.000 0.853 297 S HN 0.787 nan 8.310 nan 0.000 0.505 298 T N 0.873 115.331 114.554 -0.160 0.000 2.661 298 T HA 0.435 4.785 4.350 -0.001 0.000 0.305 298 T C -1.808 172.722 174.700 -0.284 0.000 1.441 298 T CA -0.558 61.466 62.100 -0.128 0.000 0.999 298 T CB 0.805 69.642 68.868 -0.051 0.000 1.650 298 T HN 0.279 nan 8.240 nan 0.000 0.489 299 V N 2.823 122.528 119.914 -0.347 0.000 2.334 299 V HA 0.553 4.673 4.120 -0.001 0.000 0.281 299 V C 0.265 176.062 176.094 -0.496 0.000 1.016 299 V CA -0.748 61.207 62.300 -0.575 0.000 0.832 299 V CB 1.046 32.209 31.823 -1.100 0.000 0.999 299 V HN 0.738 nan 8.190 nan 0.000 0.439 300 R N 4.341 124.614 120.500 -0.379 0.000 2.340 300 R HA 0.637 4.976 4.340 -0.001 0.000 0.300 300 R C -0.421 175.703 176.300 -0.294 0.000 1.069 300 R CA -0.267 55.665 56.100 -0.279 0.000 0.984 300 R CB 1.342 31.512 30.300 -0.217 0.000 1.003 300 R HN 0.653 nan 8.270 nan 0.000 0.459 301 V N 0.009 119.783 119.914 -0.233 0.000 3.166 301 V HA 0.501 4.620 4.120 -0.001 0.000 0.317 301 V C -0.664 175.378 176.094 -0.086 0.000 1.136 301 V CA -0.875 61.322 62.300 -0.173 0.000 1.035 301 V CB 1.974 33.796 31.823 -0.000 0.000 1.110 301 V HN 0.759 nan 8.190 nan 0.000 0.450 302 D N 1.246 121.627 120.400 -0.032 0.000 2.456 302 D HA 0.474 5.113 4.640 -0.001 0.000 0.287 302 D C -1.925 174.388 176.300 0.022 0.000 1.186 302 D CA -1.877 52.111 54.000 -0.019 0.000 0.916 302 D CB 1.652 42.421 40.800 -0.053 0.000 1.029 302 D HN 0.381 nan 8.370 nan 0.000 0.498 303 P HA -0.050 nan 4.420 nan 0.000 0.218 303 P C 1.884 179.286 177.300 0.170 0.000 1.149 303 P CA 0.546 63.843 63.100 0.328 0.000 0.817 303 P CB 0.682 32.651 31.700 0.449 0.000 0.785 304 I N -0.017 120.618 120.570 0.107 0.000 2.163 304 I HA -0.258 3.912 4.170 -0.001 0.000 0.243 304 I C 2.487 178.623 176.117 0.032 0.000 1.085 304 I CA 1.678 63.021 61.300 0.072 0.000 1.347 304 I CB -0.918 37.114 38.000 0.052 0.000 1.044 304 I HN -0.081 nan 8.210 nan 0.000 0.408 305 A N 0.903 123.723 122.820 -0.000 0.000 1.898 305 A HA -0.148 4.172 4.320 -0.001 0.000 0.216 305 A C 2.310 179.859 177.584 -0.059 0.000 1.181 305 A CA 1.400 53.420 52.037 -0.028 0.000 0.620 305 A CB -0.786 18.190 19.000 -0.040 0.000 0.819 305 A HN 0.374 nan 8.150 nan 0.000 0.442 306 I N -0.315 120.187 120.570 -0.114 0.000 2.226 306 I HA -0.217 3.952 4.170 -0.001 0.000 0.245 306 I C 2.683 178.747 176.117 -0.088 0.000 1.100 306 I CA 1.164 62.342 61.300 -0.204 0.000 1.374 306 I CB -0.532 37.141 38.000 -0.544 0.000 1.057 306 I HN 0.408 nan 8.210 nan 0.000 0.413 307 G N 0.410 109.213 108.800 0.005 0.000 2.421 307 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.216 307 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.216 307 G C 1.769 176.682 174.900 0.022 0.000 1.171 307 G CA 0.651 45.783 45.100 0.053 0.000 0.775 307 G HN 0.271 nan 8.290 nan 0.000 0.543 308 R N 0.243 120.749 120.500 0.011 0.000 2.073 308 R HA -0.066 4.273 4.340 -0.001 0.000 0.234 308 R C 2.416 178.706 176.300 -0.016 0.000 1.134 308 R CA 1.520 57.621 56.100 0.001 0.000 0.952 308 R CB -0.228 30.073 30.300 0.001 0.000 0.850 308 R HN 0.233 nan 8.270 nan 0.000 0.433 309 E N -0.134 120.048 120.200 -0.030 0.000 2.110 309 E HA -0.131 4.218 4.350 -0.001 0.000 0.193 309 E C 1.958 178.528 176.600 -0.049 0.000 0.988 309 E CA 1.686 58.062 56.400 -0.041 0.000 0.804 309 E CB -0.252 29.418 29.700 -0.049 0.000 0.745 309 E HN 0.413 nan 8.360 nan 0.000 0.458 310 T N 0.318 114.846 114.554 -0.044 0.000 2.708 310 T HA -0.112 4.238 4.350 -0.001 0.000 0.266 310 T C 1.884 176.560 174.700 -0.039 0.000 1.037 310 T CA 1.488 63.563 62.100 -0.041 0.000 1.146 310 T CB -0.521 68.336 68.868 -0.018 0.000 0.865 310 T HN 0.368 nan 8.240 nan 0.000 0.435 311 G N 0.866 109.653 108.800 -0.021 0.000 2.402 311 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.216 311 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.216 311 G C 1.889 176.770 174.900 -0.033 0.000 1.162 311 G CA 1.023 46.113 45.100 -0.018 0.000 0.777 311 G HN 0.495 nan 8.290 nan 0.000 0.539 312 S N 0.300 115.979 115.700 -0.035 0.000 2.383 312 S HA -0.076 4.394 4.470 -0.001 0.000 0.227 312 S C 2.148 176.710 174.600 -0.064 0.000 1.026 312 S CA 0.991 59.166 58.200 -0.041 0.000 0.981 312 S CB -0.268 62.912 63.200 -0.034 0.000 0.818 312 S HN 0.267 nan 8.310 nan 0.000 0.472 313 L N 2.276 123.448 121.223 -0.085 0.000 1.989 313 L HA -0.061 4.279 4.340 -0.001 0.000 0.211 313 L C 1.929 178.706 176.870 -0.155 0.000 1.071 313 L CA 1.652 56.411 54.840 -0.136 0.000 0.749 313 L CB -0.729 41.227 42.059 -0.171 0.000 0.890 313 L HN 0.271 nan 8.230 nan 0.000 0.431 314 I N -0.896 119.597 120.570 -0.127 0.000 2.118 314 I HA -0.367 3.802 4.170 -0.001 0.000 0.241 314 I C 2.436 178.501 176.117 -0.087 0.000 1.070 314 I CA 1.713 62.946 61.300 -0.113 0.000 1.327 314 I CB -0.369 37.585 38.000 -0.077 0.000 1.034 314 I HN 0.298 nan 8.210 nan 0.000 0.405 315 L N -0.077 121.107 121.223 -0.065 0.000 2.083 315 L HA -0.195 4.145 4.340 -0.001 0.000 0.209 315 L C 2.755 179.594 176.870 -0.051 0.000 1.083 315 L CA 1.270 56.081 54.840 -0.048 0.000 0.752 315 L CB -0.631 41.408 42.059 -0.034 0.000 0.899 315 L HN 0.200 nan 8.230 nan 0.000 0.433 316 R N 0.151 120.614 120.500 -0.062 0.000 2.081 316 R HA -0.129 4.210 4.340 -0.001 0.000 0.235 316 R C 2.284 178.546 176.300 -0.064 0.000 1.131 316 R CA 1.206 57.270 56.100 -0.060 0.000 0.960 316 R CB -0.426 29.834 30.300 -0.067 0.000 0.856 316 R HN 0.335 nan 8.270 nan 0.000 0.436 317 L N 0.640 121.809 121.223 -0.090 0.000 2.201 317 L HA -0.127 4.212 4.340 -0.001 0.000 0.212 317 L C 1.883 178.722 176.870 -0.052 0.000 1.105 317 L CA 0.934 55.725 54.840 -0.082 0.000 0.775 317 L CB -0.159 41.821 42.059 -0.131 0.000 0.913 317 L HN 0.201 nan 8.230 nan 0.000 0.440 318 L N -1.476 119.716 121.223 -0.051 0.000 2.607 318 L HA 0.111 4.451 4.340 -0.001 0.000 0.228 318 L C 0.822 177.675 176.870 -0.030 0.000 1.123 318 L CA -0.305 54.512 54.840 -0.039 0.000 0.890 318 L CB -0.250 41.784 42.059 -0.042 0.000 1.103 318 L HN 0.161 nan 8.230 nan 0.000 0.468 329 Q N 2.549 122.316 119.800 -0.055 0.000 2.278 329 Q HA 0.427 4.767 4.340 -0.001 0.000 0.257 329 Q C -1.021 174.782 176.000 -0.328 0.000 0.928 329 Q CA -0.009 55.716 55.803 -0.130 0.000 0.932 329 Q CB 1.176 29.913 28.738 -0.002 0.000 1.221 329 Q HN 0.693 nan 8.270 nan 0.000 0.434 330 H N 3.132 122.233 119.070 0.051 0.000 2.792 330 H HA 0.442 4.997 4.556 -0.001 0.000 0.298 330 H C -0.280 175.054 175.328 0.009 0.000 1.042 330 H CA -0.346 55.715 56.048 0.021 0.000 1.300 330 H CB 0.687 30.450 29.762 0.001 0.000 1.431 330 H HN 0.445 nan 8.280 nan 0.000 0.496 331 I N 2.812 123.439 120.570 0.094 0.000 2.354 331 I HA 0.169 4.339 4.170 -0.001 0.000 0.292 331 I C 0.249 176.391 176.117 0.041 0.000 0.989 331 I CA -0.306 61.020 61.300 0.044 0.000 1.188 331 I CB 1.599 39.601 38.000 0.003 0.000 1.342 331 I HN 0.306 nan 8.210 nan 0.000 0.457 332 T N 7.017 121.599 114.554 0.046 0.000 2.797 332 T HA 0.451 4.801 4.350 -0.001 0.000 0.279 332 T C -0.278 174.452 174.700 0.049 0.000 0.991 332 T CA -0.494 61.644 62.100 0.064 0.000 0.979 332 T CB 1.302 70.216 68.868 0.076 0.000 0.943 332 T HN 0.170 nan 8.240 nan 0.000 0.444 333 L N 6.190 127.455 121.223 0.070 0.000 2.335 333 L HA 0.364 4.703 4.340 -0.001 0.000 0.268 333 L C -2.149 174.737 176.870 0.026 0.000 1.037 333 L CA -2.310 52.548 54.840 0.029 0.000 0.895 333 L CB 0.693 42.747 42.059 -0.008 0.000 1.266 333 L HN 0.384 nan 8.230 nan 0.000 0.439 334 P HA 0.279 nan 4.420 nan 0.000 0.271 334 P C -2.456 174.724 177.300 -0.200 0.000 1.216 334 P CA -1.091 61.969 63.100 -0.066 0.000 0.771 334 P CB 0.070 31.755 31.700 -0.025 0.000 0.864 335 P HA 0.168 nan 4.420 nan 0.000 0.273 335 P C -0.674 176.462 177.300 -0.273 0.000 1.250 335 P CA -0.152 62.691 63.100 -0.430 0.000 0.793 335 P CB 0.408 31.724 31.700 -0.639 0.000 1.011 336 V N 1.433 121.181 119.914 -0.276 0.000 2.487 336 V HA 0.256 4.375 4.120 -0.001 0.000 0.298 336 V C 0.138 176.051 176.094 -0.301 0.000 1.028 336 V CA -0.739 61.426 62.300 -0.225 0.000 0.860 336 V CB 1.333 33.048 31.823 -0.180 0.000 0.991 336 V HN 0.335 nan 8.190 nan 0.000 0.427 337 L N 4.730 125.764 121.223 -0.315 0.000 2.410 337 L HA 0.389 4.728 4.340 -0.001 0.000 0.273 337 L C 0.214 176.660 176.870 -0.707 0.000 1.144 337 L CA 0.003 54.518 54.840 -0.540 0.000 0.863 337 L CB 0.324 42.066 42.059 -0.529 0.000 1.140 337 L HN 0.568 nan 8.230 nan 0.000 0.463 338 E N 4.209 123.976 120.200 -0.722 0.000 2.145 338 E HA 0.351 4.701 4.350 -0.001 0.000 0.262 338 E C -1.135 175.126 176.600 -0.565 0.000 0.883 338 E CA -0.416 55.668 56.400 -0.527 0.000 0.748 338 E CB 1.510 31.033 29.700 -0.295 0.000 1.140 338 E HN 0.198 nan 8.360 nan 0.000 0.417 339 F N 2.593 122.502 119.950 -0.069 0.000 2.404 339 F HA 0.437 4.963 4.527 -0.001 0.000 0.354 339 F C 0.996 176.770 175.800 -0.043 0.000 1.122 339 F CA -0.505 57.461 58.000 -0.056 0.000 1.080 339 F CB 1.014 39.990 39.000 -0.041 0.000 1.131 339 F HN 0.050 nan 8.300 nan 0.000 0.471 340 R N 2.916 123.483 120.500 0.112 0.000 2.905 340 R HA 0.395 4.734 4.340 -0.001 0.000 0.260 340 R C -2.123 174.213 176.300 0.060 0.000 1.086 340 R CA -1.933 54.198 56.100 0.053 0.000 0.978 340 R CB 0.846 31.144 30.300 -0.003 0.000 1.215 340 R HN 0.144 nan 8.270 nan 0.000 0.480 341 P HA -0.139 nan 4.420 nan 0.000 0.231 341 P C 0.819 178.146 177.300 0.045 0.000 1.158 341 P CA 1.114 64.240 63.100 0.044 0.000 0.763 341 P CB 0.145 31.865 31.700 0.033 0.000 0.805 342 S N -1.832 113.891 115.700 0.038 0.000 2.515 342 S HA -0.035 4.434 4.470 -0.001 0.000 0.231 342 S C 0.657 175.274 174.600 0.027 0.000 0.987 342 S CA 0.140 58.358 58.200 0.031 0.000 0.936 342 S CB -0.815 62.400 63.200 0.024 0.000 0.766 342 S HN 0.026 nan 8.310 nan 0.000 0.528 343 L N 2.244 123.495 121.223 0.048 0.000 2.307 343 L HA 0.489 4.828 4.340 -0.001 0.000 0.284 343 L C -0.098 176.867 176.870 0.159 0.000 1.023 343 L CA -0.669 54.208 54.840 0.061 0.000 0.810 343 L CB 1.353 43.451 42.059 0.065 0.000 1.231 343 L HN 0.047 nan 8.230 nan 0.000 0.423 344 K N 4.284 124.853 120.400 0.283 0.000 2.489 344 K HA -0.005 4.315 4.320 -0.001 0.000 0.278 344 K C 0.213 176.916 176.600 0.172 0.000 1.000 344 K CA 0.492 56.919 56.287 0.235 0.000 1.012 344 K CB 0.166 32.818 32.500 0.253 0.000 0.903 344 K HN 0.816 nan 8.250 nan 0.000 0.485 345 N N 1.066 119.811 118.700 0.075 0.000 2.948 345 N HA -0.157 4.582 4.740 -0.001 0.000 0.239 345 N C -0.965 174.560 175.510 0.025 0.000 0.954 345 N CA 1.260 54.326 53.050 0.027 0.000 0.941 345 N CB -0.692 37.785 38.487 -0.016 0.000 1.101 345 N HN 0.641 nan 8.380 nan 0.000 0.579 346 E N 0.000 120.233 120.200 0.055 0.000 2.725 346 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 346 E CA 0.000 56.433 56.400 0.054 0.000 0.976 346 E CB 0.000 29.761 29.700 0.102 0.000 0.812 346 E HN 0.000 nan 8.360 nan 0.000 0.440