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 3b9t_1_B DATA FIRST_RESID 68 DATA SEQUENCE GHATHYYIPA SDKTVSWGFF SKSLKPVVEL ESGDFATIET LTHHSNDDAS DATA SEQUENCE LXVKGDPGAE SVFYWDSKRK NVDRRGXGPX DHKLGAGGGX GVHILTGPVA DATA SEQUENCE IKGAEPGDVL EVRIVDVALR PSANPEFKGK TFGSNVAANW GFHYNELIEE DATA SEQUENCE PKKREVVTIY ELDATGERNW ARAFYNYRWT PQKDPFGVVH PIVDYPGVPV DATA SEQUENCE DHSTISKNYN VLKNIRVPVR PHFGTXGLAP KEADLVNSVP PSHFGGNIDN DATA SEQUENCE WRIGKGATXY YPVSVAGGLF SVGDPHASQG DSEXCGTAIE CSLTGTFQFI DATA SEQUENCE LHKKADLPGT PLADLQYPLL ETQDEWVLHG FSYANYLAEL GPDAQNSIFS DATA SEQUENCE KSSLDLALKD AFRKXRHFLX QTQNLTEDEA VSLXSIGVDF GITQVVDGNW DATA SEQUENCE GVHAVVKKGI FPGR 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 68 G HA2 0.000 nan 3.960 nan 0.000 0.244 68 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 68 G C 0.000 174.817 174.900 -0.138 0.000 0.946 68 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 69 H N 0.762 119.834 119.070 0.003 0.000 2.589 69 H HA 0.687 5.245 4.556 0.003 0.000 0.351 69 H C -0.182 175.157 175.328 0.018 0.000 1.074 69 H CA 0.142 56.190 56.048 0.000 0.000 1.203 69 H CB 1.913 31.670 29.762 -0.008 0.000 1.558 69 H HN 0.669 nan 8.280 nan 0.000 0.522 70 A N 2.621 125.520 122.820 0.132 0.000 2.302 70 A HA 0.379 4.701 4.320 0.003 0.000 0.285 70 A C 0.186 177.860 177.584 0.149 0.000 1.105 70 A CA -0.472 51.651 52.037 0.143 0.000 0.816 70 A CB 0.374 19.460 19.000 0.142 0.000 1.067 70 A HN 0.634 nan 8.150 nan 0.000 0.489 71 T N 1.701 116.340 114.554 0.142 0.000 2.749 71 T HA 0.391 4.742 4.350 0.003 0.000 0.295 71 T C -0.428 174.349 174.700 0.129 0.000 0.936 71 T CA 0.637 62.763 62.100 0.043 0.000 1.060 71 T CB -0.198 68.664 68.868 -0.010 0.000 0.904 71 T HN 0.661 nan 8.240 nan 0.000 0.500 72 H N 2.392 121.392 119.070 -0.115 0.000 3.172 72 H HA 0.368 4.925 4.556 0.003 0.000 0.322 72 H C -1.285 173.999 175.328 -0.074 0.000 1.003 72 H CA -0.859 55.213 56.048 0.041 0.000 1.466 72 H CB 0.513 30.304 29.762 0.048 0.000 1.673 72 H HN 0.560 nan 8.280 nan 0.000 0.512 73 Y N 3.001 123.535 120.300 0.390 0.000 2.307 73 Y HA 0.146 4.698 4.550 0.003 0.000 0.324 73 Y C -0.554 175.564 175.900 0.364 0.000 1.238 73 Y CA -0.290 57.985 58.100 0.291 0.000 1.280 73 Y CB 0.774 39.333 38.460 0.166 0.000 1.248 73 Y HN 0.566 nan 8.280 nan 0.000 0.508 74 Y N 3.452 123.947 120.300 0.325 0.000 2.328 74 Y HA 0.538 5.090 4.550 0.003 0.000 0.333 74 Y C -0.983 175.036 175.900 0.198 0.000 0.958 74 Y CA -1.228 57.016 58.100 0.240 0.000 1.167 74 Y CB 0.574 39.117 38.460 0.138 0.000 1.151 74 Y HN 0.443 nan 8.280 nan 0.000 0.470 75 I N 9.593 130.155 120.570 -0.012 0.000 2.371 75 I HA 0.322 4.493 4.170 0.003 0.000 0.282 75 I C -2.363 173.775 176.117 0.035 0.000 1.031 75 I CA -2.116 59.223 61.300 0.066 0.000 1.180 75 I CB 1.143 39.157 38.000 0.024 0.000 1.336 75 I HN 0.418 nan 8.210 nan 0.000 0.467 76 P HA 0.170 nan 4.420 nan 0.000 0.274 76 P C -0.532 176.843 177.300 0.124 0.000 1.231 76 P CA -0.390 62.863 63.100 0.256 0.000 0.790 76 P CB 1.230 33.104 31.700 0.291 0.000 0.951 77 A N 2.192 125.078 122.820 0.111 0.000 2.354 77 A HA 0.540 4.861 4.320 0.003 0.000 0.281 77 A C 0.529 178.155 177.584 0.070 0.000 1.174 77 A CA 0.152 52.227 52.037 0.064 0.000 0.828 77 A CB -0.627 18.413 19.000 0.065 0.000 1.099 77 A HN 0.688 nan 8.150 nan 0.000 0.516 78 S N 0.959 116.683 115.700 0.040 0.000 2.672 78 S HA 0.431 4.902 4.470 0.003 0.000 0.271 78 S C 0.290 174.902 174.600 0.020 0.000 1.171 78 S CA 0.032 58.261 58.200 0.048 0.000 0.817 78 S CB 0.856 64.091 63.200 0.059 0.000 1.150 78 S HN 0.704 nan 8.310 nan 0.000 0.478 79 D N 0.477 120.899 120.400 0.035 0.000 2.309 79 D HA -0.103 4.538 4.640 0.003 0.000 0.212 79 D C 0.954 177.264 176.300 0.016 0.000 0.968 79 D CA 0.963 54.979 54.000 0.027 0.000 0.882 79 D CB -0.265 40.564 40.800 0.049 0.000 0.918 79 D HN 0.516 nan 8.370 nan 0.000 0.503 80 K N -0.313 120.096 120.400 0.016 0.000 2.361 80 K HA 0.059 4.380 4.320 0.003 0.000 0.196 80 K C 1.691 178.288 176.600 -0.005 0.000 1.039 80 K CA 1.094 57.388 56.287 0.011 0.000 1.001 80 K CB 0.390 32.902 32.500 0.020 0.000 0.795 80 K HN 0.337 nan 8.250 nan 0.000 0.495 81 T N -2.809 111.736 114.554 -0.015 0.000 3.043 81 T HA 0.244 4.595 4.350 0.003 0.000 0.272 81 T C 0.275 174.925 174.700 -0.084 0.000 0.990 81 T CA -0.347 61.731 62.100 -0.037 0.000 0.897 81 T CB -0.158 68.703 68.868 -0.011 0.000 1.111 81 T HN -0.056 nan 8.240 nan 0.000 0.529 82 V N -1.723 118.133 119.914 -0.098 0.000 2.960 82 V HA 0.918 5.040 4.120 0.003 0.000 0.315 82 V C -0.883 175.107 176.094 -0.172 0.000 1.087 82 V CA -0.837 61.363 62.300 -0.168 0.000 0.982 82 V CB 2.078 33.780 31.823 -0.200 0.000 1.039 82 V HN 0.152 nan 8.190 nan 0.000 0.437 83 S N 2.595 118.121 115.700 -0.290 0.000 2.513 83 S HA 0.583 5.055 4.470 0.003 0.000 0.299 83 S C -1.568 172.827 174.600 -0.342 0.000 1.087 83 S CA -0.364 57.622 58.200 -0.355 0.000 1.012 83 S CB 1.554 64.307 63.200 -0.744 0.000 1.044 83 S HN 0.905 nan 8.310 nan 0.000 0.485 84 W N 2.399 123.520 121.300 -0.299 0.000 2.318 84 W HA 0.512 5.174 4.660 0.003 0.000 0.315 84 W C 0.800 177.237 176.519 -0.138 0.000 1.033 84 W CA -0.613 56.591 57.345 -0.235 0.000 1.275 84 W CB 0.487 29.832 29.460 -0.192 0.000 1.250 84 W HN 1.034 nan 8.180 nan 0.000 0.421 85 G N 4.517 113.417 108.800 0.166 0.000 2.141 85 G HA2 -0.268 3.694 3.960 0.003 0.000 0.242 85 G HA3 -0.268 3.694 3.960 0.003 0.000 0.242 85 G C -0.702 174.308 174.900 0.183 0.000 0.982 85 G CA 0.278 45.456 45.100 0.131 0.000 0.662 85 G HN 0.924 nan 8.290 nan 0.000 0.527 86 F N -2.047 117.851 119.950 -0.086 0.000 2.654 86 F HA 0.817 5.345 4.527 0.003 0.000 0.308 86 F C -0.827 174.847 175.800 -0.210 0.000 1.108 86 F CA -3.044 54.919 58.000 -0.062 0.000 0.957 86 F CB 0.643 39.627 39.000 -0.026 0.000 1.309 86 F HN -0.065 nan 8.300 nan 0.000 0.446 87 F N 1.391 121.331 119.950 -0.016 0.000 2.399 87 F HA 0.684 5.212 4.527 0.002 0.000 0.328 87 F C 0.447 176.282 175.800 0.057 0.000 1.084 87 F CA -0.534 57.384 58.000 -0.137 0.000 1.053 87 F CB 1.956 40.802 39.000 -0.257 0.000 1.209 87 F HN 0.687 nan 8.300 nan 0.000 0.502 88 S N 1.597 117.410 115.700 0.188 0.000 2.649 88 S HA 0.205 4.676 4.470 0.003 0.000 0.274 88 S C 0.313 174.946 174.600 0.056 0.000 1.176 88 S CA -0.944 57.355 58.200 0.164 0.000 0.988 88 S CB 0.863 64.244 63.200 0.301 0.000 1.071 88 S HN 0.751 nan 8.310 nan 0.000 0.478 89 K N 2.074 122.477 120.400 0.005 0.000 2.360 89 K HA -0.048 4.274 4.320 0.003 0.000 0.201 89 K C 1.221 177.816 176.600 -0.009 0.000 1.046 89 K CA 1.909 58.183 56.287 -0.022 0.000 0.945 89 K CB -0.276 32.199 32.500 -0.042 0.000 0.750 89 K HN 0.497 nan 8.250 nan 0.000 0.464 90 S N 0.281 115.987 115.700 0.010 0.000 2.556 90 S HA 0.197 4.668 4.470 0.003 0.000 0.216 90 S C 0.626 175.235 174.600 0.016 0.000 0.970 90 S CA -0.749 57.455 58.200 0.007 0.000 0.912 90 S CB -0.168 63.034 63.200 0.003 0.000 0.790 90 S HN 0.175 nan 8.310 nan 0.000 0.504 91 L N 2.659 123.900 121.223 0.031 0.000 2.416 91 L HA 0.241 4.582 4.340 0.003 0.000 0.272 91 L C 0.644 177.508 176.870 -0.010 0.000 1.161 91 L CA -0.315 54.541 54.840 0.026 0.000 0.845 91 L CB 0.667 42.739 42.059 0.023 0.000 1.119 91 L HN 0.239 nan 8.230 nan 0.000 0.464 92 K N 5.448 125.841 120.400 -0.012 0.000 2.447 92 K HA 0.137 4.459 4.320 0.003 0.000 0.281 92 K C -2.221 174.351 176.600 -0.047 0.000 1.031 92 K CA -1.274 54.997 56.287 -0.027 0.000 1.019 92 K CB 0.595 33.082 32.500 -0.020 0.000 0.918 92 K HN 0.219 nan 8.250 nan 0.000 0.476 93 P HA -0.046 nan 4.420 nan 0.000 0.269 93 P C 0.476 177.723 177.300 -0.089 0.000 1.209 93 P CA -0.361 62.686 63.100 -0.089 0.000 0.776 93 P CB 0.861 32.497 31.700 -0.107 0.000 0.876 94 V N 2.092 121.945 119.914 -0.102 0.000 2.453 94 V HA -0.045 4.077 4.120 0.003 0.000 0.247 94 V C 1.157 177.181 176.094 -0.118 0.000 1.048 94 V CA 1.577 63.824 62.300 -0.089 0.000 1.049 94 V CB -0.164 31.610 31.823 -0.081 0.000 0.672 94 V HN 0.575 nan 8.190 nan 0.000 0.457 95 V N -1.660 118.141 119.914 -0.190 0.000 3.087 95 V HA 0.634 4.756 4.120 0.003 0.000 0.306 95 V C -1.310 174.586 176.094 -0.330 0.000 1.187 95 V CA -0.764 61.350 62.300 -0.309 0.000 0.999 95 V CB 2.445 33.954 31.823 -0.524 0.000 1.049 95 V HN 0.271 nan 8.190 nan 0.000 0.431 96 E N 2.940 122.938 120.200 -0.337 0.000 2.165 96 E HA 0.660 5.011 4.350 0.003 0.000 0.266 96 E C -1.305 175.114 176.600 -0.302 0.000 0.889 96 E CA -0.786 55.453 56.400 -0.268 0.000 0.756 96 E CB 1.717 31.328 29.700 -0.148 0.000 1.131 96 E HN 0.820 nan 8.360 nan 0.000 0.411 97 L N 1.009 122.068 121.223 -0.272 0.000 2.235 97 L HA 0.667 5.009 4.340 0.003 0.000 0.260 97 L C -0.333 176.509 176.870 -0.047 0.000 1.025 97 L CA -0.795 53.982 54.840 -0.105 0.000 0.836 97 L CB 0.930 42.941 42.059 -0.079 0.000 1.395 97 L HN 0.350 nan 8.230 nan 0.000 0.443 98 E N -0.666 119.556 120.200 0.036 0.000 2.235 98 E HA 0.381 4.732 4.350 0.003 0.000 0.265 98 E C -0.975 175.634 176.600 0.014 0.000 0.940 98 E CA -1.049 55.361 56.400 0.017 0.000 0.819 98 E CB 1.929 31.654 29.700 0.043 0.000 1.206 98 E HN 0.662 nan 8.360 nan 0.000 0.409 99 S N 0.129 115.823 115.700 -0.009 0.000 2.563 99 S HA 0.188 4.660 4.470 0.003 0.000 0.294 99 S C 1.072 175.659 174.600 -0.022 0.000 1.279 99 S CA 1.382 59.567 58.200 -0.026 0.000 1.069 99 S CB -0.256 62.912 63.200 -0.054 0.000 0.828 99 S HN 0.816 nan 8.310 nan 0.000 0.497 100 G N 4.303 113.071 108.800 -0.053 0.000 2.232 100 G HA2 -0.181 3.780 3.960 0.003 0.000 0.226 100 G HA3 -0.181 3.780 3.960 0.003 0.000 0.226 100 G C -0.196 174.641 174.900 -0.106 0.000 0.996 100 G CA 0.092 45.144 45.100 -0.081 0.000 0.626 100 G HN 0.687 nan 8.290 nan 0.000 0.509 101 D N 0.238 120.636 120.400 -0.003 0.000 2.357 101 D HA 0.607 5.249 4.640 0.003 0.000 0.242 101 D C 0.300 176.597 176.300 -0.005 0.000 1.153 101 D CA 0.230 54.295 54.000 0.108 0.000 0.918 101 D CB 0.471 41.406 40.800 0.225 0.000 1.181 101 D HN 0.105 nan 8.370 nan 0.000 0.435 102 F N -0.084 119.896 119.950 0.049 0.000 2.541 102 F HA 0.658 5.187 4.527 0.003 0.000 0.331 102 F C 0.387 176.185 175.800 -0.004 0.000 1.057 102 F CA -0.787 57.133 58.000 -0.134 0.000 0.975 102 F CB 1.570 40.197 39.000 -0.621 0.000 1.246 102 F HN 0.245 nan 8.300 nan 0.000 0.484 103 A N 0.566 123.527 122.820 0.235 0.000 2.488 103 A HA 0.665 4.987 4.320 0.003 0.000 0.298 103 A C -1.195 176.586 177.584 0.330 0.000 1.044 103 A CA -0.644 51.605 52.037 0.353 0.000 0.693 103 A CB 1.102 20.367 19.000 0.442 0.000 1.272 103 A HN 0.588 nan 8.150 nan 0.000 0.402 104 T N 2.672 117.421 114.554 0.326 0.000 2.767 104 T HA 0.598 4.950 4.350 0.003 0.000 0.288 104 T C -0.315 174.324 174.700 -0.102 0.000 0.963 104 T CA 0.208 62.386 62.100 0.130 0.000 1.019 104 T CB -0.026 68.883 68.868 0.068 0.000 0.923 104 T HN 0.416 nan 8.240 nan 0.000 0.468 105 I N 2.975 123.586 120.570 0.068 0.000 2.447 105 I HA 0.309 4.481 4.170 0.003 0.000 0.287 105 I C 0.215 176.368 176.117 0.060 0.000 1.023 105 I CA -0.832 60.494 61.300 0.044 0.000 1.083 105 I CB 2.074 40.166 38.000 0.154 0.000 1.245 105 I HN 0.499 nan 8.210 nan 0.000 0.434 106 E N 4.316 124.512 120.200 -0.008 0.000 2.313 106 E HA 0.364 4.716 4.350 0.003 0.000 0.276 106 E C -0.251 176.406 176.600 0.095 0.000 1.031 106 E CA -0.273 56.176 56.400 0.082 0.000 0.857 106 E CB 1.445 31.207 29.700 0.103 0.000 1.040 106 E HN 0.641 nan 8.360 nan 0.000 0.408 107 T N 0.168 114.815 114.554 0.154 0.000 2.907 107 T HA 0.634 4.986 4.350 0.003 0.000 0.292 107 T C -0.518 174.262 174.700 0.132 0.000 1.043 107 T CA -0.909 61.271 62.100 0.132 0.000 1.003 107 T CB 0.810 69.812 68.868 0.223 0.000 1.084 107 T HN 0.246 nan 8.240 nan 0.000 0.483 108 L N 1.650 122.927 121.223 0.089 0.000 2.346 108 L HA 0.542 4.884 4.340 0.003 0.000 0.276 108 L C 0.626 177.585 176.870 0.147 0.000 1.006 108 L CA -1.067 53.845 54.840 0.121 0.000 0.817 108 L CB 2.266 44.401 42.059 0.127 0.000 1.272 108 L HN 0.827 nan 8.230 nan 0.000 0.421 109 T N 0.740 115.405 114.554 0.185 0.000 2.870 109 T HA 0.055 4.407 4.350 0.003 0.000 0.300 109 T C 1.330 176.205 174.700 0.291 0.000 0.989 109 T CA -0.328 61.906 62.100 0.223 0.000 1.139 109 T CB 0.251 69.214 68.868 0.159 0.000 0.920 109 T HN 0.676 nan 8.240 nan 0.000 0.537 110 H N 3.986 123.183 119.070 0.212 0.000 2.559 110 H HA 0.004 4.561 4.556 0.003 0.000 0.273 110 H C 0.916 176.427 175.328 0.304 0.000 1.000 110 H CA 0.807 56.997 56.048 0.236 0.000 1.195 110 H CB -0.177 29.657 29.762 0.120 0.000 1.368 110 H HN 0.717 nan 8.280 nan 0.000 0.592 111 H N 0.587 119.663 119.070 0.009 0.000 2.517 111 H HA 0.216 4.773 4.556 0.003 0.000 0.282 111 H C 1.177 176.548 175.328 0.072 0.000 1.023 111 H CA 0.240 56.322 56.048 0.057 0.000 1.169 111 H CB 0.676 30.396 29.762 -0.069 0.000 1.454 111 H HN 0.331 nan 8.280 nan 0.000 0.556 112 S N 0.900 116.624 115.700 0.041 0.000 2.399 112 S HA -0.124 4.348 4.470 0.003 0.000 0.231 112 S C 1.806 176.274 174.600 -0.220 0.000 1.022 112 S CA 0.761 58.820 58.200 -0.235 0.000 0.983 112 S CB 0.041 62.819 63.200 -0.703 0.000 0.803 112 S HN 0.430 nan 8.310 nan 0.000 0.480 113 N N 1.315 119.935 118.700 -0.132 0.000 2.521 113 N HA 0.027 4.769 4.740 0.003 0.000 0.188 113 N C 0.500 176.152 175.510 0.237 0.000 1.146 113 N CA 0.250 53.346 53.050 0.077 0.000 0.893 113 N CB -0.196 38.455 38.487 0.274 0.000 0.975 113 N HN 0.267 nan 8.380 nan 0.000 0.451 114 D N -0.228 120.339 120.400 0.277 0.000 2.224 114 D HA -0.068 4.574 4.640 0.003 0.000 0.205 114 D C -0.125 176.443 176.300 0.446 0.000 0.965 114 D CA 1.219 55.461 54.000 0.404 0.000 0.852 114 D CB 0.243 41.265 40.800 0.370 0.000 0.947 114 D HN 0.134 nan 8.370 nan 0.000 0.494 115 D N -1.179 119.394 120.400 0.289 0.000 2.445 115 D HA 0.268 4.910 4.640 0.003 0.000 0.236 115 D C 0.512 176.825 176.300 0.021 0.000 1.315 115 D CA -0.325 53.799 54.000 0.207 0.000 0.924 115 D CB 0.704 41.634 40.800 0.216 0.000 1.447 115 D HN -0.105 nan 8.370 nan 0.000 0.532 116 A N 1.775 124.587 122.820 -0.014 0.000 2.019 116 A HA -0.139 4.183 4.320 0.003 0.000 0.219 116 A C 2.091 179.641 177.584 -0.057 0.000 1.164 116 A CA 1.960 53.966 52.037 -0.051 0.000 0.644 116 A CB -0.293 18.689 19.000 -0.029 0.000 0.805 116 A HN 0.544 nan 8.150 nan 0.000 0.449 117 S N -0.772 114.867 115.700 -0.103 0.000 2.419 117 S HA 0.056 4.528 4.470 0.003 0.000 0.233 117 S C 0.867 175.459 174.600 -0.013 0.000 1.016 117 S CA 0.629 58.792 58.200 -0.061 0.000 0.974 117 S CB -0.564 62.578 63.200 -0.096 0.000 0.786 117 S HN 0.408 nan 8.310 nan 0.000 0.492 121 K N 1.470 121.893 120.400 0.038 0.000 2.447 121 K HA 0.376 4.698 4.320 0.003 0.000 0.281 121 K C 1.142 177.785 176.600 0.071 0.000 1.031 121 K CA 1.308 57.629 56.287 0.057 0.000 1.019 121 K CB 0.425 32.947 32.500 0.038 0.000 0.918 121 K HN 0.896 nan 8.250 nan 0.000 0.476 122 G N 3.194 112.041 108.800 0.079 0.000 2.217 122 G HA2 -0.234 3.728 3.960 0.003 0.000 0.246 122 G HA3 -0.234 3.728 3.960 0.003 0.000 0.246 122 G C -0.219 174.732 174.900 0.084 0.000 0.990 122 G CA 0.263 45.409 45.100 0.077 0.000 0.627 122 G HN 0.731 nan 8.290 nan 0.000 0.522 123 D N 1.113 121.569 120.400 0.093 0.000 2.443 123 D HA 0.496 5.137 4.640 0.003 0.000 0.221 123 D C -0.685 175.682 176.300 0.112 0.000 1.097 123 D CA -2.051 52.009 54.000 0.099 0.000 0.865 123 D CB 1.458 42.318 40.800 0.101 0.000 1.034 123 D HN 0.111 nan 8.370 nan 0.000 0.511 124 P HA -0.062 nan 4.420 nan 0.000 0.216 124 P C 1.328 178.702 177.300 0.123 0.000 1.150 124 P CA 1.009 64.173 63.100 0.106 0.000 0.837 124 P CB 0.282 32.032 31.700 0.084 0.000 0.786 125 G N 0.140 109.014 108.800 0.123 0.000 2.414 125 G HA2 -0.225 3.737 3.960 0.003 0.000 0.215 125 G HA3 -0.225 3.737 3.960 0.003 0.000 0.215 125 G C 1.698 176.699 174.900 0.168 0.000 1.188 125 G CA 1.014 46.194 45.100 0.132 0.000 0.783 125 G HN 0.325 nan 8.290 nan 0.000 0.537 126 A N 0.901 123.834 122.820 0.188 0.000 1.877 126 A HA -0.043 4.279 4.320 0.003 0.000 0.216 126 A C 2.152 179.943 177.584 0.344 0.000 1.186 126 A CA 2.017 54.218 52.037 0.272 0.000 0.620 126 A CB -0.483 18.610 19.000 0.155 0.000 0.822 126 A HN 0.457 nan 8.150 nan 0.000 0.443 127 E N 0.176 120.525 120.200 0.248 0.000 2.085 127 E HA -0.190 4.161 4.350 0.003 0.000 0.194 127 E C 2.370 179.160 176.600 0.318 0.000 0.994 127 E CA 1.622 58.191 56.400 0.282 0.000 0.801 127 E CB -0.209 29.625 29.700 0.224 0.000 0.743 127 E HN 0.820 nan 8.360 nan 0.000 0.453 128 S N 0.152 115.991 115.700 0.232 0.000 2.402 128 S HA -0.102 4.369 4.470 0.003 0.000 0.229 128 S C 2.122 176.838 174.600 0.193 0.000 1.021 128 S CA 0.973 59.282 58.200 0.181 0.000 0.974 128 S CB -0.235 63.033 63.200 0.114 0.000 0.800 128 S HN 0.059 nan 8.310 nan 0.000 0.484 129 V N 0.023 120.059 119.914 0.203 0.000 2.535 129 V HA 0.138 4.260 4.120 0.003 0.000 0.246 129 V C 1.850 178.013 176.094 0.115 0.000 1.045 129 V CA 1.276 63.632 62.300 0.093 0.000 1.058 129 V CB -0.776 31.008 31.823 -0.064 0.000 0.689 129 V HN 0.490 nan 8.190 nan 0.000 0.461 130 F N -1.840 118.270 119.950 0.267 0.000 2.776 130 F HA 0.248 4.776 4.527 0.002 0.000 0.300 130 F C 0.982 176.978 175.800 0.327 0.000 1.116 130 F CA -0.786 57.414 58.000 0.333 0.000 1.375 130 F CB -0.233 38.929 39.000 0.271 0.000 1.109 130 F HN 0.068 nan 8.300 nan 0.000 0.585 131 Y N 1.037 121.534 120.300 0.329 0.000 2.805 131 Y HA -0.023 4.529 4.550 0.003 0.000 0.331 131 Y C -0.463 175.622 175.900 0.308 0.000 1.241 131 Y CA -0.033 58.232 58.100 0.275 0.000 1.546 131 Y CB 0.102 38.677 38.460 0.192 0.000 1.248 131 Y HN 0.104 nan 8.280 nan 0.000 0.559 132 W N 8.941 130.021 121.300 -0.367 0.000 3.261 132 W HA 0.236 4.897 4.660 0.002 0.000 0.321 132 W C -1.957 174.357 176.519 -0.341 0.000 1.076 132 W CA -1.348 55.859 57.345 -0.230 0.000 1.261 132 W CB 0.559 29.924 29.460 -0.159 0.000 1.166 132 W HN 0.714 nan 8.180 nan 0.000 0.395 133 D N 0.692 121.185 120.400 0.155 0.000 2.727 133 D HA 0.406 5.048 4.640 0.003 0.000 0.264 133 D C 1.081 177.570 176.300 0.314 0.000 1.101 133 D CA 0.099 54.153 54.000 0.090 0.000 1.122 133 D CB 0.659 41.478 40.800 0.032 0.000 1.390 133 D HN 0.013 nan 8.370 nan 0.000 0.606 134 S N -1.340 114.506 115.700 0.243 0.000 2.442 134 S HA -0.150 4.322 4.470 0.003 0.000 0.236 134 S C 1.341 176.181 174.600 0.401 0.000 1.007 134 S CA 1.118 59.525 58.200 0.345 0.000 0.965 134 S CB -0.590 62.722 63.200 0.188 0.000 0.773 134 S HN 0.454 nan 8.310 nan 0.000 0.504 135 K N 0.822 121.427 120.400 0.341 0.000 2.354 135 K HA 0.377 4.699 4.320 0.003 0.000 0.194 135 K C 0.733 177.534 176.600 0.334 0.000 1.045 135 K CA 0.179 56.634 56.287 0.279 0.000 1.026 135 K CB -0.458 32.162 32.500 0.200 0.000 0.866 135 K HN 0.894 nan 8.250 nan 0.000 0.530 136 R N -0.471 120.307 120.500 0.462 0.000 2.709 136 R HA 0.392 4.734 4.340 0.003 0.000 0.270 136 R C -1.971 174.618 176.300 0.482 0.000 1.038 136 R CA -0.898 55.469 56.100 0.446 0.000 0.872 136 R CB 1.170 31.649 30.300 0.299 0.000 1.259 136 R HN 0.016 nan 8.270 nan 0.000 0.473 137 K N 1.809 122.386 120.400 0.294 0.000 2.579 137 K HA 0.268 4.589 4.320 0.003 0.000 0.250 137 K C -0.468 176.169 176.600 0.062 0.000 0.952 137 K CA -0.715 55.581 56.287 0.015 0.000 0.857 137 K CB 1.335 33.547 32.500 -0.481 0.000 1.123 137 K HN 0.655 nan 8.250 nan 0.000 0.433 138 N N 1.184 119.975 118.700 0.152 0.000 2.166 138 N HA -0.062 4.679 4.740 0.003 0.000 0.186 138 N C -0.015 175.530 175.510 0.058 0.000 1.019 138 N CA 0.871 53.985 53.050 0.108 0.000 0.856 138 N CB 0.242 38.812 38.487 0.139 0.000 0.993 138 N HN 0.228 nan 8.380 nan 0.000 0.426 139 V N 1.271 121.207 119.914 0.036 0.000 2.325 139 V HA 0.125 4.246 4.120 0.003 0.000 0.280 139 V C 0.425 176.463 176.094 -0.092 0.000 1.016 139 V CA -0.580 61.745 62.300 0.043 0.000 0.818 139 V CB 1.556 33.492 31.823 0.188 0.000 1.019 139 V HN -0.030 nan 8.190 nan 0.000 0.434 140 D N 3.467 123.817 120.400 -0.083 0.000 2.214 140 D HA -0.019 4.622 4.640 0.003 0.000 0.217 140 D C 1.357 177.584 176.300 -0.123 0.000 0.973 140 D CA 0.566 54.482 54.000 -0.139 0.000 0.880 140 D CB 0.325 41.099 40.800 -0.043 0.000 1.031 140 D HN 0.469 nan 8.370 nan 0.000 0.468 141 R N 0.722 121.192 120.500 -0.050 0.000 2.484 141 R HA 0.134 4.476 4.340 0.003 0.000 0.293 141 R C -0.624 175.626 176.300 -0.082 0.000 1.023 141 R CA 0.244 56.318 56.100 -0.043 0.000 1.037 141 R CB 0.188 30.473 30.300 -0.026 0.000 0.951 141 R HN 0.034 nan 8.270 nan 0.000 0.418 142 R N 3.731 124.102 120.500 -0.215 0.000 2.545 142 R HA 0.374 4.715 4.340 0.003 0.000 0.289 142 R C -0.673 175.439 176.300 -0.312 0.000 1.327 142 R CA -0.151 55.653 56.100 -0.494 0.000 1.040 142 R CB 1.923 31.442 30.300 -1.301 0.000 1.176 142 R HN 1.021 nan 8.270 nan 0.000 0.518 149 H N 2.795 121.858 119.070 -0.011 0.000 3.038 149 H HA 0.022 4.579 4.556 0.002 0.000 0.338 149 H C 1.643 176.963 175.328 -0.013 0.000 1.041 149 H CA 1.587 57.633 56.048 -0.005 0.000 1.394 149 H CB 1.511 31.281 29.762 0.012 0.000 1.357 149 H HN 0.267 nan 8.280 nan 0.000 0.600 150 K N 4.219 124.474 120.400 -0.242 0.000 2.211 150 K HA -0.099 4.223 4.320 0.003 0.000 0.204 150 K C 1.695 178.336 176.600 0.069 0.000 1.047 150 K CA 1.374 57.617 56.287 -0.073 0.000 0.935 150 K CB 0.010 32.426 32.500 -0.140 0.000 0.728 150 K HN 0.494 nan 8.250 nan 0.000 0.452 151 L N 0.443 121.844 121.223 0.297 0.000 2.395 151 L HA 0.124 4.465 4.340 0.003 0.000 0.218 151 L C 0.883 177.629 176.870 -0.207 0.000 1.130 151 L CA 0.463 55.390 54.840 0.144 0.000 0.826 151 L CB -0.248 41.970 42.059 0.266 0.000 0.941 151 L HN 0.595 nan 8.230 nan 0.000 0.451 152 G N -0.983 107.733 108.800 -0.141 0.000 2.317 152 G HA2 0.233 4.194 3.960 0.003 0.000 0.445 152 G HA3 0.233 4.194 3.960 0.003 0.000 0.445 152 G C -0.823 174.059 174.900 -0.029 0.000 1.486 152 G CA -0.660 44.246 45.100 -0.323 0.000 0.991 152 G HN 0.139 nan 8.290 nan 0.000 0.660 153 A N -0.121 122.723 122.820 0.040 0.000 2.566 153 A HA 0.600 4.921 4.320 0.003 0.000 0.245 153 A C 1.961 179.593 177.584 0.079 0.000 1.056 153 A CA 2.484 54.558 52.037 0.061 0.000 0.757 153 A CB -0.223 18.787 19.000 0.018 0.000 0.979 153 A HN 2.963 nan 8.150 nan 0.000 0.508 154 G N 1.420 110.231 108.800 0.019 0.000 2.241 154 G HA2 0.105 4.066 3.960 0.003 0.000 0.244 154 G HA3 0.105 4.066 3.960 0.003 0.000 0.244 154 G C 1.772 176.600 174.900 -0.121 0.000 0.998 154 G CA 0.948 46.015 45.100 -0.055 0.000 0.621 154 G HN 2.776 nan 8.290 nan 0.000 0.519 155 G N -0.375 108.348 108.800 -0.128 0.000 2.155 155 G HA2 0.338 4.299 3.960 0.003 0.000 0.257 155 G HA3 0.338 4.299 3.960 0.003 0.000 0.257 155 G C 1.859 176.599 174.900 -0.266 0.000 0.983 155 G CA 0.757 45.475 45.100 -0.635 0.000 0.676 155 G HN 2.847 nan 8.290 nan 0.000 0.528 159 V N -1.270 118.413 119.914 -0.387 0.000 3.382 159 V HA 0.431 4.553 4.120 0.003 0.000 0.296 159 V C 0.220 176.013 176.094 -0.502 0.000 1.529 159 V CA 0.050 62.085 62.300 -0.442 0.000 1.048 159 V CB -0.753 30.737 31.823 -0.554 0.000 0.878 159 V HN 0.619 nan 8.190 nan 0.000 0.442 160 H N 0.929 119.829 119.070 -0.283 0.000 2.502 160 H HA 0.683 5.240 4.556 0.003 0.000 0.327 160 H C -0.257 174.811 175.328 -0.435 0.000 1.099 160 H CA -0.534 55.222 56.048 -0.487 0.000 1.323 160 H CB 1.592 31.153 29.762 -0.335 0.000 1.450 160 H HN 0.246 nan 8.280 nan 0.000 0.502 161 I N 4.218 124.514 120.570 -0.458 0.000 2.337 161 I HA 0.072 4.243 4.170 0.003 0.000 0.291 161 I C -0.438 175.463 176.117 -0.359 0.000 1.046 161 I CA 0.041 60.975 61.300 -0.610 0.000 1.324 161 I CB 0.281 37.833 38.000 -0.747 0.000 1.409 161 I HN 0.308 nan 8.210 nan 0.000 0.494 162 L N 6.720 127.702 121.223 -0.403 0.000 2.294 162 L HA 0.374 4.715 4.340 0.003 0.000 0.283 162 L C 0.029 176.683 176.870 -0.360 0.000 1.015 162 L CA -0.543 54.045 54.840 -0.419 0.000 0.831 162 L CB 1.231 42.911 42.059 -0.631 0.000 1.217 162 L HN 0.515 nan 8.230 nan 0.000 0.420 163 T N 2.392 116.780 114.554 -0.277 0.000 2.851 163 T HA 0.607 4.959 4.350 0.003 0.000 0.298 163 T C 0.598 175.157 174.700 -0.235 0.000 0.977 163 T CA 0.273 62.247 62.100 -0.209 0.000 1.126 163 T CB 1.382 70.171 68.868 -0.131 0.000 0.916 163 T HN 0.968 nan 8.240 nan 0.000 0.529 164 G N 4.215 112.900 108.800 -0.193 0.000 2.325 164 G HA2 0.200 4.162 3.960 0.003 0.000 0.285 164 G HA3 0.200 4.162 3.960 0.003 0.000 0.285 164 G C -3.339 171.453 174.900 -0.179 0.000 1.303 164 G CA -1.185 43.806 45.100 -0.182 0.000 0.970 164 G HN 0.579 nan 8.290 nan 0.000 0.490 165 P HA 0.546 nan 4.420 nan 0.000 0.276 165 P C -0.404 176.821 177.300 -0.125 0.000 1.244 165 P CA -0.454 62.563 63.100 -0.139 0.000 0.801 165 P CB 1.480 33.115 31.700 -0.109 0.000 1.006 166 V N 1.404 121.254 119.914 -0.107 0.000 2.370 166 V HA 0.553 4.675 4.120 0.003 0.000 0.283 166 V C 0.489 176.457 176.094 -0.209 0.000 1.023 166 V CA -0.703 61.477 62.300 -0.200 0.000 0.857 166 V CB 0.801 32.439 31.823 -0.308 0.000 0.985 166 V HN 0.701 nan 8.190 nan 0.000 0.443 167 A N 5.875 128.563 122.820 -0.220 0.000 2.304 167 A HA 0.868 5.189 4.320 0.003 0.000 0.301 167 A C -0.709 176.743 177.584 -0.220 0.000 1.132 167 A CA -0.365 51.566 52.037 -0.177 0.000 0.819 167 A CB 0.432 19.352 19.000 -0.134 0.000 1.094 167 A HN 0.706 nan 8.150 nan 0.000 0.492 168 I N 1.546 122.018 120.570 -0.163 0.000 2.410 168 I HA 0.268 4.440 4.170 0.003 0.000 0.286 168 I C 0.307 176.375 176.117 -0.082 0.000 1.009 168 I CA -0.294 60.919 61.300 -0.145 0.000 1.111 168 I CB 1.807 39.732 38.000 -0.125 0.000 1.262 168 I HN 0.707 nan 8.210 nan 0.000 0.443 169 K N 4.881 125.240 120.400 -0.069 0.000 2.451 169 K HA 0.337 4.659 4.320 0.003 0.000 0.280 169 K C 1.201 177.784 176.600 -0.028 0.000 1.020 169 K CA 1.138 57.400 56.287 -0.042 0.000 1.008 169 K CB 0.175 32.658 32.500 -0.028 0.000 0.917 169 K HN 0.909 nan 8.250 nan 0.000 0.478 170 G N 2.050 110.837 108.800 -0.021 0.000 2.179 170 G HA2 -0.315 3.646 3.960 0.003 0.000 0.260 170 G HA3 -0.315 3.646 3.960 0.003 0.000 0.260 170 G C 0.133 175.029 174.900 -0.007 0.000 0.977 170 G CA 0.118 45.211 45.100 -0.012 0.000 0.641 170 G HN 0.943 nan 8.290 nan 0.000 0.533 171 A N 0.264 123.078 122.820 -0.010 0.000 2.492 171 A HA 0.591 4.912 4.320 0.003 0.000 0.254 171 A C 0.389 177.977 177.584 0.007 0.000 1.091 171 A CA 0.706 52.745 52.037 0.003 0.000 0.768 171 A CB 0.195 19.196 19.000 0.001 0.000 1.028 171 A HN 0.552 nan 8.150 nan 0.000 0.498 172 E N 2.729 122.940 120.200 0.018 0.000 2.277 172 E HA 0.411 4.762 4.350 0.003 0.000 0.266 172 E C -2.741 173.876 176.600 0.028 0.000 0.901 172 E CA -2.331 54.079 56.400 0.017 0.000 0.782 172 E CB 1.457 31.166 29.700 0.015 0.000 1.228 172 E HN 0.367 nan 8.360 nan 0.000 0.424 173 P HA -0.071 nan 4.420 nan 0.000 0.261 173 P C 0.563 177.885 177.300 0.037 0.000 1.173 173 P CA 1.318 64.438 63.100 0.033 0.000 0.760 173 P CB 0.319 32.034 31.700 0.024 0.000 0.783 174 G N 1.918 110.748 108.800 0.050 0.000 2.213 174 G HA2 -0.184 3.778 3.960 0.003 0.000 0.236 174 G HA3 -0.184 3.778 3.960 0.003 0.000 0.236 174 G C 0.141 175.072 174.900 0.053 0.000 0.991 174 G CA -0.253 44.876 45.100 0.047 0.000 0.629 174 G HN 0.482 nan 8.290 nan 0.000 0.517 175 D N -0.137 120.299 120.400 0.061 0.000 2.371 175 D HA 0.543 5.185 4.640 0.003 0.000 0.242 175 D C 0.449 176.812 176.300 0.105 0.000 1.218 175 D CA 0.098 54.146 54.000 0.079 0.000 0.945 175 D CB 1.588 42.432 40.800 0.074 0.000 1.137 175 D HN 0.221 nan 8.370 nan 0.000 0.464 176 V N 1.364 121.365 119.914 0.145 0.000 2.540 176 V HA 0.287 4.409 4.120 0.003 0.000 0.302 176 V C -0.491 175.763 176.094 0.267 0.000 1.035 176 V CA -0.864 61.548 62.300 0.186 0.000 0.873 176 V CB 1.899 33.806 31.823 0.140 0.000 0.992 176 V HN 0.270 nan 8.190 nan 0.000 0.428 177 L N 4.187 125.573 121.223 0.273 0.000 2.282 177 L HA 0.536 4.878 4.340 0.003 0.000 0.288 177 L C 0.070 177.105 176.870 0.274 0.000 1.033 177 L CA 0.183 55.185 54.840 0.270 0.000 0.807 177 L CB 1.383 43.590 42.059 0.246 0.000 1.209 177 L HN 0.807 nan 8.230 nan 0.000 0.423 178 E N 4.183 124.527 120.200 0.239 0.000 2.200 178 E HA 0.457 4.808 4.350 0.003 0.000 0.283 178 E C -1.602 174.894 176.600 -0.173 0.000 1.015 178 E CA -0.599 55.773 56.400 -0.046 0.000 0.819 178 E CB 1.128 30.926 29.700 0.164 0.000 1.081 178 E HN 0.505 nan 8.360 nan 0.000 0.397 179 V N 6.133 125.868 119.914 -0.297 0.000 2.376 179 V HA 0.348 4.470 4.120 0.003 0.000 0.287 179 V C -0.212 175.696 176.094 -0.309 0.000 1.015 179 V CA -0.769 61.304 62.300 -0.378 0.000 0.834 179 V CB 1.213 32.873 31.823 -0.272 0.000 1.001 179 V HN 0.677 nan 8.190 nan 0.000 0.428 180 R N 4.985 125.287 120.500 -0.331 0.000 2.202 180 R HA 0.553 4.894 4.340 0.003 0.000 0.334 180 R C -0.653 175.564 176.300 -0.138 0.000 1.036 180 R CA -0.380 55.589 56.100 -0.218 0.000 0.878 180 R CB 1.275 31.447 30.300 -0.213 0.000 1.067 180 R HN 0.620 nan 8.270 nan 0.000 0.457 181 I N 4.566 125.100 120.570 -0.061 0.000 2.281 181 I HA -0.000 4.171 4.170 0.003 0.000 0.293 181 I C 1.526 177.572 176.117 -0.118 0.000 1.085 181 I CA -0.222 61.021 61.300 -0.096 0.000 1.257 181 I CB 1.051 39.092 38.000 0.069 0.000 1.430 181 I HN 0.555 nan 8.210 nan 0.000 0.489 182 V N 0.811 120.628 119.914 -0.161 0.000 3.307 182 V HA 0.314 4.436 4.120 0.003 0.000 0.253 182 V C 0.300 176.356 176.094 -0.062 0.000 1.149 182 V CA 0.776 63.035 62.300 -0.068 0.000 1.112 182 V CB 0.185 32.015 31.823 0.011 0.000 0.777 182 V HN 0.680 nan 8.190 nan 0.000 0.464 183 D N -1.370 118.963 120.400 -0.112 0.000 2.654 183 D HA 0.627 5.268 4.640 0.003 0.000 0.231 183 D C -1.602 174.656 176.300 -0.069 0.000 1.239 183 D CA -0.105 53.857 54.000 -0.063 0.000 0.790 183 D CB 2.731 43.514 40.800 -0.027 0.000 1.480 183 D HN 0.006 nan 8.370 nan 0.000 0.442 184 V N 0.677 120.580 119.914 -0.018 0.000 2.808 184 V HA 0.923 5.045 4.120 0.003 0.000 0.308 184 V C -0.638 175.460 176.094 0.006 0.000 1.099 184 V CA -0.732 61.576 62.300 0.012 0.000 0.920 184 V CB 1.605 33.415 31.823 -0.022 0.000 1.014 184 V HN 0.771 nan 8.190 nan 0.000 0.425 185 A N 4.150 126.987 122.820 0.029 0.000 2.422 185 A HA 0.862 5.183 4.320 0.003 0.000 0.302 185 A C -0.926 176.669 177.584 0.018 0.000 1.041 185 A CA -0.655 51.394 52.037 0.019 0.000 0.708 185 A CB 1.220 20.243 19.000 0.038 0.000 1.257 185 A HN 0.822 nan 8.150 nan 0.000 0.414 186 L N 1.936 123.154 121.223 -0.008 0.000 2.490 186 L HA 0.174 4.515 4.340 0.003 0.000 0.274 186 L C 1.230 178.113 176.870 0.022 0.000 1.201 186 L CA 0.100 54.933 54.840 -0.011 0.000 0.869 186 L CB 0.339 42.371 42.059 -0.045 0.000 1.123 186 L HN 0.786 nan 8.230 nan 0.000 0.484 187 R N 4.994 125.520 120.500 0.043 0.000 2.288 187 R HA 0.224 4.566 4.340 0.003 0.000 0.330 187 R C -2.332 174.002 176.300 0.056 0.000 1.069 187 R CA -1.471 54.670 56.100 0.068 0.000 0.941 187 R CB 0.548 30.902 30.300 0.091 0.000 0.998 187 R HN 0.268 nan 8.270 nan 0.000 0.452 188 P HA -0.026 nan 4.420 nan 0.000 0.271 188 P C -0.665 176.691 177.300 0.093 0.000 1.218 188 P CA -0.154 62.977 63.100 0.053 0.000 0.780 188 P CB 1.148 32.879 31.700 0.051 0.000 0.901 189 S N 1.675 117.451 115.700 0.127 0.000 2.560 189 S HA 0.232 4.703 4.470 0.003 0.000 0.284 189 S C 1.314 176.016 174.600 0.169 0.000 1.327 189 S CA 0.073 58.394 58.200 0.203 0.000 1.055 189 S CB -0.156 63.263 63.200 0.365 0.000 0.868 189 S HN 0.462 nan 8.310 nan 0.000 0.506 190 A N 4.263 127.175 122.820 0.153 0.000 2.218 190 A HA 0.173 4.495 4.320 0.003 0.000 0.209 190 A C 0.980 178.641 177.584 0.128 0.000 1.168 190 A CA -0.085 52.024 52.037 0.120 0.000 0.804 190 A CB -0.366 18.694 19.000 0.100 0.000 0.834 190 A HN 0.793 nan 8.150 nan 0.000 0.482 191 N N 1.244 120.054 118.700 0.183 0.000 2.431 191 N HA 0.089 4.830 4.740 0.003 0.000 0.265 191 N C -1.843 173.748 175.510 0.134 0.000 1.184 191 N CA -1.611 51.550 53.050 0.185 0.000 0.943 191 N CB 1.251 39.931 38.487 0.322 0.000 1.080 191 N HN 0.057 nan 8.380 nan 0.000 0.477 192 P HA -0.084 nan 4.420 nan 0.000 0.226 192 P C 0.785 178.037 177.300 -0.080 0.000 1.153 192 P CA 0.821 63.921 63.100 0.001 0.000 0.777 192 P CB 0.364 32.057 31.700 -0.011 0.000 0.794 193 E N -0.937 119.139 120.200 -0.206 0.000 2.268 193 E HA -0.098 4.253 4.350 0.003 0.000 0.195 193 E C 0.099 176.316 176.600 -0.639 0.000 0.995 193 E CA 0.674 56.766 56.400 -0.515 0.000 0.836 193 E CB -0.170 29.037 29.700 -0.823 0.000 0.763 193 E HN 0.197 nan 8.360 nan 0.000 0.491 194 F N 0.644 120.657 119.950 0.105 0.000 2.841 194 F HA 0.300 4.829 4.527 0.003 0.000 0.358 194 F C 0.038 175.893 175.800 0.092 0.000 1.261 194 F CA -0.649 57.438 58.000 0.145 0.000 1.233 194 F CB 0.348 39.557 39.000 0.348 0.000 1.008 194 F HN -0.274 nan 8.300 nan 0.000 0.507 195 K N 0.621 121.105 120.400 0.140 0.000 2.484 195 K HA 0.321 4.642 4.320 0.003 0.000 0.280 195 K C 1.323 177.961 176.600 0.063 0.000 1.013 195 K CA 1.336 57.677 56.287 0.090 0.000 1.029 195 K CB 0.190 32.714 32.500 0.040 0.000 0.902 195 K HN 0.605 nan 8.250 nan 0.000 0.481 196 G N 2.878 111.702 108.800 0.039 0.000 2.175 196 G HA2 -0.189 3.773 3.960 0.003 0.000 0.244 196 G HA3 -0.189 3.773 3.960 0.003 0.000 0.244 196 G C -0.323 174.546 174.900 -0.052 0.000 0.982 196 G CA 0.007 45.102 45.100 -0.007 0.000 0.641 196 G HN 0.527 nan 8.290 nan 0.000 0.527 197 K N 0.411 120.786 120.400 -0.042 0.000 2.221 197 K HA 0.784 5.106 4.320 0.003 0.000 0.243 197 K C -0.463 176.004 176.600 -0.223 0.000 0.968 197 K CA -0.321 55.838 56.287 -0.214 0.000 0.846 197 K CB 1.767 34.070 32.500 -0.329 0.000 1.141 197 K HN 0.101 nan 8.250 nan 0.000 0.434 198 T N 1.221 115.530 114.554 -0.407 0.000 2.900 198 T HA 0.627 4.979 4.350 0.003 0.000 0.295 198 T C -0.931 173.436 174.700 -0.555 0.000 1.044 198 T CA -0.529 61.405 62.100 -0.277 0.000 0.995 198 T CB 0.605 69.394 68.868 -0.131 0.000 1.072 198 T HN 0.243 nan 8.240 nan 0.000 0.473 199 F N 0.561 120.505 119.950 -0.011 0.000 2.522 199 F HA 0.783 5.311 4.527 0.003 0.000 0.324 199 F C 0.850 176.662 175.800 0.021 0.000 1.077 199 F CA -0.552 57.449 58.000 0.001 0.000 0.944 199 F CB 2.190 41.192 39.000 0.003 0.000 1.175 199 F HN 0.743 nan 8.300 nan 0.000 0.468 200 G N -0.119 108.806 108.800 0.208 0.000 2.733 200 G HA2 0.543 4.505 3.960 0.003 0.000 0.288 200 G HA3 0.543 4.505 3.960 0.003 0.000 0.288 200 G C -1.841 173.141 174.900 0.137 0.000 1.373 200 G CA -0.860 44.318 45.100 0.131 0.000 0.895 200 G HN 0.600 nan 8.290 nan 0.000 0.479 201 S N -0.434 115.301 115.700 0.059 0.000 2.532 201 S HA 0.517 4.988 4.470 0.003 0.000 0.299 201 S C -0.955 173.580 174.600 -0.109 0.000 1.105 201 S CA -0.921 57.279 58.200 0.001 0.000 1.018 201 S CB 1.211 64.423 63.200 0.019 0.000 1.021 201 S HN 0.666 nan 8.310 nan 0.000 0.483 202 N N 4.462 123.127 118.700 -0.058 0.000 2.443 202 N HA 0.421 5.162 4.740 0.003 0.000 0.269 202 N C -1.490 173.917 175.510 -0.172 0.000 0.985 202 N CA -0.360 52.615 53.050 -0.124 0.000 0.921 202 N CB 1.458 39.955 38.487 0.017 0.000 1.195 202 N HN 0.387 nan 8.380 nan 0.000 0.492 203 V N 2.318 122.082 119.914 -0.250 0.000 2.384 203 V HA 0.486 4.607 4.120 0.003 0.000 0.287 203 V C 0.321 176.269 176.094 -0.244 0.000 1.020 203 V CA -0.963 61.203 62.300 -0.225 0.000 0.850 203 V CB 1.030 32.744 31.823 -0.181 0.000 0.987 203 V HN 0.772 nan 8.190 nan 0.000 0.436 204 A N 4.451 127.139 122.820 -0.219 0.000 2.343 204 A HA 0.806 5.127 4.320 0.003 0.000 0.305 204 A C 0.384 177.868 177.584 -0.165 0.000 1.308 204 A CA 0.106 52.010 52.037 -0.223 0.000 0.949 204 A CB 0.087 18.958 19.000 -0.216 0.000 1.148 204 A HN 1.224 nan 8.150 nan 0.000 0.545 205 A N 2.338 124.940 122.820 -0.363 0.000 2.346 205 A HA 0.584 4.905 4.320 0.003 0.000 0.313 205 A C 0.852 177.855 177.584 -0.967 0.000 1.140 205 A CA -0.303 51.191 52.037 -0.904 0.000 0.826 205 A CB 0.579 18.342 19.000 -2.063 0.000 1.332 205 A HN 1.005 nan 8.150 nan 0.000 0.457 206 N N -1.117 116.912 118.700 -1.117 0.000 2.364 206 N HA -0.177 4.564 4.740 0.003 0.000 0.183 206 N C 0.888 175.984 175.510 -0.690 0.000 1.022 206 N CA 2.005 54.178 53.050 -1.463 0.000 0.883 206 N CB -0.362 37.623 38.487 -0.837 0.000 0.965 206 N HN 0.849 nan 8.380 nan 0.000 0.438 207 W N -0.307 120.840 121.300 -0.256 0.000 3.290 207 W HA 0.576 5.237 4.660 0.002 0.000 0.287 207 W C 0.511 177.092 176.519 0.102 0.000 1.288 207 W CA -0.833 56.495 57.345 -0.028 0.000 1.725 207 W CB -0.564 28.915 29.460 0.032 0.000 1.103 207 W HN -0.007 nan 8.180 nan 0.000 0.670 208 G N 0.505 109.222 108.800 -0.139 0.000 2.569 208 G HA2 0.118 4.079 3.960 0.003 0.000 0.249 208 G HA3 0.118 4.079 3.960 0.003 0.000 0.249 208 G C -0.284 174.785 174.900 0.281 0.000 1.216 208 G CA -0.522 44.678 45.100 0.168 0.000 0.845 208 G HN 0.278 nan 8.290 nan 0.000 0.568 209 F N 0.755 120.818 119.950 0.187 0.000 2.407 209 F HA -0.042 4.487 4.527 0.004 0.000 0.299 209 F C 2.589 178.463 175.800 0.123 0.000 1.097 209 F CA 1.595 59.660 58.000 0.108 0.000 1.422 209 F CB 0.240 39.231 39.000 -0.014 0.000 1.067 209 F HN 0.645 nan 8.300 nan 0.000 0.539 210 H N -2.115 117.057 119.070 0.170 0.000 2.529 210 H HA -0.154 4.404 4.556 0.003 0.000 0.277 210 H C 1.894 177.264 175.328 0.070 0.000 0.999 210 H CA 1.129 57.230 56.048 0.089 0.000 1.256 210 H CB -1.526 28.287 29.762 0.085 0.000 1.402 210 H HN 0.395 nan 8.280 nan 0.000 0.566 211 Y N 2.938 122.722 120.300 -0.860 0.000 2.181 211 Y HA -0.161 4.391 4.550 0.003 0.000 0.288 211 Y C 1.531 177.232 175.900 -0.330 0.000 1.146 211 Y CA 1.656 59.279 58.100 -0.794 0.000 1.164 211 Y CB -0.241 37.889 38.460 -0.550 0.000 0.982 211 Y HN 0.150 nan 8.280 nan 0.000 0.515 212 N N 0.438 119.023 118.700 -0.191 0.000 2.521 212 N HA -0.065 4.677 4.740 0.003 0.000 0.188 212 N C 0.517 175.928 175.510 -0.165 0.000 1.146 212 N CA 0.760 53.696 53.050 -0.190 0.000 0.893 212 N CB -0.009 38.418 38.487 -0.099 0.000 0.975 212 N HN 0.520 nan 8.380 nan 0.000 0.451 213 E N -0.093 120.017 120.200 -0.150 0.000 2.562 213 E HA 0.178 4.530 4.350 0.003 0.000 0.214 213 E C 0.394 176.961 176.600 -0.056 0.000 0.979 213 E CA -0.242 56.108 56.400 -0.082 0.000 1.002 213 E CB 0.645 30.319 29.700 -0.043 0.000 1.048 213 E HN 0.281 nan 8.360 nan 0.000 0.488 214 L N 1.890 123.061 121.223 -0.086 0.000 2.485 214 L HA 0.113 4.455 4.340 0.003 0.000 0.275 214 L C 1.792 178.637 176.870 -0.042 0.000 1.207 214 L CA 0.177 54.992 54.840 -0.040 0.000 0.855 214 L CB 0.447 42.470 42.059 -0.059 0.000 1.114 214 L HN 0.091 nan 8.230 nan 0.000 0.485 215 I N -2.005 118.555 120.570 -0.016 0.000 4.032 215 I HA 0.240 4.411 4.170 0.003 0.000 0.313 215 I C 0.438 176.547 176.117 -0.012 0.000 1.272 215 I CA -0.179 61.111 61.300 -0.015 0.000 1.307 215 I CB 0.232 38.229 38.000 -0.005 0.000 1.155 215 I HN 0.525 nan 8.210 nan 0.000 0.431 216 E N 2.997 123.194 120.200 -0.006 0.000 2.343 216 E HA 0.268 4.619 4.350 0.003 0.000 0.269 216 E C -0.644 175.952 176.600 -0.008 0.000 1.047 216 E CA -0.453 55.945 56.400 -0.002 0.000 0.874 216 E CB 1.083 30.786 29.700 0.006 0.000 1.033 216 E HN 0.295 nan 8.360 nan 0.000 0.409 217 E N 2.858 123.055 120.200 -0.005 0.000 2.354 217 E HA 0.150 4.502 4.350 0.003 0.000 0.269 217 E C -1.998 174.605 176.600 0.005 0.000 1.036 217 E CA -1.709 54.688 56.400 -0.005 0.000 0.876 217 E CB 0.240 29.938 29.700 -0.002 0.000 1.009 217 E HN 0.290 nan 8.360 nan 0.000 0.416 218 P HA 0.077 nan 4.420 nan 0.000 0.276 218 P C -0.392 176.896 177.300 -0.021 0.000 1.235 218 P CA -0.108 62.992 63.100 -0.000 0.000 0.772 218 P CB 1.008 32.719 31.700 0.017 0.000 0.871 219 K N 1.173 121.543 120.400 -0.049 0.000 2.283 219 K HA -0.050 4.271 4.320 0.003 0.000 0.202 219 K C 0.405 176.895 176.600 -0.184 0.000 1.048 219 K CA 0.958 57.187 56.287 -0.098 0.000 0.948 219 K CB 0.015 32.453 32.500 -0.103 0.000 0.742 219 K HN 0.240 nan 8.250 nan 0.000 0.458 220 K N 1.678 121.989 120.400 -0.147 0.000 2.299 220 K HA 0.170 4.491 4.320 0.003 0.000 0.268 220 K C -0.867 175.734 176.600 0.003 0.000 1.075 220 K CA -0.317 55.853 56.287 -0.195 0.000 0.936 220 K CB 0.781 33.214 32.500 -0.111 0.000 1.228 220 K HN 0.154 nan 8.250 nan 0.000 0.454 221 R N 0.664 121.210 120.500 0.078 0.000 2.710 221 R HA 0.515 4.857 4.340 0.003 0.000 0.270 221 R C -1.115 175.347 176.300 0.269 0.000 1.021 221 R CA -0.991 55.214 56.100 0.176 0.000 0.889 221 R CB 1.631 31.998 30.300 0.111 0.000 1.243 221 R HN 0.258 nan 8.270 nan 0.000 0.464 222 E N 1.008 121.333 120.200 0.208 0.000 2.256 222 E HA 0.545 4.897 4.350 0.003 0.000 0.267 222 E C -1.234 175.429 176.600 0.105 0.000 0.892 222 E CA -1.282 55.185 56.400 0.112 0.000 0.775 222 E CB 3.025 32.699 29.700 -0.044 0.000 1.207 222 E HN 0.279 nan 8.360 nan 0.000 0.420 223 V N 2.409 122.328 119.914 0.009 0.000 2.569 223 V HA 0.242 4.364 4.120 0.003 0.000 0.301 223 V C -0.626 175.364 176.094 -0.174 0.000 1.044 223 V CA -0.876 61.392 62.300 -0.054 0.000 0.874 223 V CB 1.890 33.691 31.823 -0.036 0.000 1.002 223 V HN 0.425 nan 8.190 nan 0.000 0.424 224 V N 3.808 123.504 119.914 -0.364 0.000 2.383 224 V HA 0.492 4.613 4.120 0.003 0.000 0.275 224 V C 0.302 176.120 176.094 -0.459 0.000 1.036 224 V CA -0.077 61.933 62.300 -0.484 0.000 0.889 224 V CB 1.761 33.034 31.823 -0.916 0.000 0.985 224 V HN 0.953 nan 8.190 nan 0.000 0.459 225 T N 6.410 120.788 114.554 -0.294 0.000 2.815 225 T HA 0.513 4.865 4.350 0.003 0.000 0.289 225 T C -0.307 174.199 174.700 -0.324 0.000 1.000 225 T CA -0.332 61.579 62.100 -0.314 0.000 0.958 225 T CB 0.788 69.538 68.868 -0.198 0.000 0.944 225 T HN 0.252 nan 8.240 nan 0.000 0.442 226 I N 3.774 124.018 120.570 -0.543 0.000 2.395 226 I HA 0.347 4.519 4.170 0.003 0.000 0.289 226 I C -0.335 175.597 176.117 -0.309 0.000 1.023 226 I CA -0.850 60.212 61.300 -0.396 0.000 1.350 226 I CB 0.337 37.889 38.000 -0.745 0.000 1.409 226 I HN 0.607 nan 8.210 nan 0.000 0.507 227 Y N 3.620 123.935 120.300 0.025 0.000 2.446 227 Y HA 0.353 4.905 4.550 0.002 0.000 0.338 227 Y C 0.611 176.567 175.900 0.093 0.000 1.055 227 Y CA -0.636 57.503 58.100 0.064 0.000 1.101 227 Y CB 1.555 40.011 38.460 -0.007 0.000 1.221 227 Y HN 0.468 nan 8.280 nan 0.000 0.460 228 E N 3.380 123.655 120.200 0.125 0.000 2.156 228 E HA 0.507 4.859 4.350 0.003 0.000 0.279 228 E C -1.868 174.586 176.600 -0.243 0.000 0.965 228 E CA -0.496 55.757 56.400 -0.244 0.000 0.789 228 E CB 0.916 30.445 29.700 -0.285 0.000 1.098 228 E HN 0.614 nan 8.360 nan 0.000 0.397 229 L N 2.908 123.898 121.223 -0.388 0.000 2.341 229 L HA 0.307 4.649 4.340 0.003 0.000 0.267 229 L C -0.186 176.479 176.870 -0.341 0.000 1.009 229 L CA -0.901 53.760 54.840 -0.299 0.000 0.819 229 L CB 1.567 43.499 42.059 -0.212 0.000 1.323 229 L HN 0.452 nan 8.230 nan 0.000 0.425 230 D N 1.033 121.257 120.400 -0.293 0.000 2.365 230 D HA 0.329 4.971 4.640 0.003 0.000 0.237 230 D C 0.735 176.929 176.300 -0.177 0.000 1.190 230 D CA -0.086 53.766 54.000 -0.246 0.000 0.867 230 D CB 1.863 42.503 40.800 -0.266 0.000 1.050 230 D HN 0.608 nan 8.370 nan 0.000 0.491 231 A N 2.972 125.704 122.820 -0.147 0.000 2.070 231 A HA -0.134 4.187 4.320 0.003 0.000 0.220 231 A C 1.973 179.516 177.584 -0.069 0.000 1.159 231 A CA 1.815 53.796 52.037 -0.094 0.000 0.656 231 A CB -0.609 18.354 19.000 -0.062 0.000 0.800 231 A HN 0.652 nan 8.150 nan 0.000 0.453 232 T N -4.510 109.998 114.554 -0.076 0.000 3.067 232 T HA 0.332 4.684 4.350 0.003 0.000 0.261 232 T C 1.548 176.210 174.700 -0.063 0.000 1.110 232 T CA 1.189 63.254 62.100 -0.059 0.000 1.113 232 T CB -0.230 68.605 68.868 -0.056 0.000 0.917 232 T HN 1.652 nan 8.240 nan 0.000 0.499 233 G N 1.267 110.015 108.800 -0.087 0.000 2.184 233 G HA2 -0.358 3.604 3.960 0.003 0.000 0.264 233 G HA3 -0.358 3.604 3.960 0.003 0.000 0.264 233 G C 0.584 175.434 174.900 -0.083 0.000 0.975 233 G CA 0.780 45.830 45.100 -0.082 0.000 0.642 233 G HN 0.665 nan 8.290 nan 0.000 0.536 234 E N -0.006 120.139 120.200 -0.092 0.000 2.031 234 E HA -0.074 4.278 4.350 0.003 0.000 0.193 234 E C 1.526 178.060 176.600 -0.109 0.000 0.994 234 E CA 0.506 56.856 56.400 -0.082 0.000 0.800 234 E CB 0.020 29.675 29.700 -0.076 0.000 0.752 234 E HN 0.521 nan 8.360 nan 0.000 0.447 235 R N 1.282 121.665 120.500 -0.195 0.000 2.265 235 R HA 0.050 4.392 4.340 0.003 0.000 0.314 235 R C -0.092 176.029 176.300 -0.298 0.000 1.053 235 R CA 0.086 55.988 56.100 -0.331 0.000 0.931 235 R CB 0.384 30.330 30.300 -0.590 0.000 1.024 235 R HN 0.244 nan 8.270 nan 0.000 0.457 236 N N 5.588 124.186 118.700 -0.169 0.000 2.320 236 N HA 0.015 4.757 4.740 0.003 0.000 0.237 236 N C -0.960 174.595 175.510 0.075 0.000 1.129 236 N CA -0.445 52.581 53.050 -0.039 0.000 0.854 236 N CB 0.275 38.782 38.487 0.034 0.000 1.083 236 N HN 0.498 nan 8.380 nan 0.000 0.504 237 W N -1.335 119.935 121.300 -0.050 0.000 3.107 237 W HA 0.814 5.476 4.660 0.003 0.000 0.331 237 W C -1.411 175.081 176.519 -0.046 0.000 1.204 237 W CA -1.549 55.764 57.345 -0.053 0.000 1.184 237 W CB 0.831 30.266 29.460 -0.042 0.000 1.421 237 W HN -0.042 nan 8.180 nan 0.000 0.544 238 A N 2.586 125.567 122.820 0.267 0.000 2.303 238 A HA 0.780 5.102 4.320 0.003 0.000 0.317 238 A C -0.740 177.105 177.584 0.436 0.000 1.149 238 A CA -1.027 51.123 52.037 0.187 0.000 0.822 238 A CB 1.264 20.308 19.000 0.074 0.000 1.131 238 A HN 0.658 nan 8.150 nan 0.000 0.493 239 R N 1.711 122.421 120.500 0.349 0.000 2.439 239 R HA 0.584 4.926 4.340 0.003 0.000 0.310 239 R C -0.201 176.251 176.300 0.253 0.000 0.955 239 R CA -0.326 55.995 56.100 0.369 0.000 0.853 239 R CB 1.327 31.800 30.300 0.288 0.000 1.171 239 R HN 0.963 nan 8.270 nan 0.000 0.449 240 A N 4.265 127.156 122.820 0.119 0.000 2.511 240 A HA 0.066 4.388 4.320 0.003 0.000 0.242 240 A C -0.023 177.556 177.584 -0.007 0.000 1.069 240 A CA -0.190 51.643 52.037 -0.341 0.000 0.763 240 A CB 0.065 18.836 19.000 -0.382 0.000 1.001 240 A HN 0.827 nan 8.150 nan 0.000 0.498 241 F N 1.870 121.678 119.950 -0.236 0.000 2.399 241 F HA 0.315 4.843 4.527 0.003 0.000 0.282 241 F C 0.199 176.026 175.800 0.044 0.000 1.027 241 F CA 0.720 58.720 58.000 -0.000 0.000 1.333 241 F CB -0.216 38.810 39.000 0.044 0.000 1.132 241 F HN 0.695 nan 8.300 nan 0.000 0.590 242 Y N -0.106 120.066 120.300 -0.215 0.000 2.677 242 Y HA 0.483 5.034 4.550 0.003 0.000 0.334 242 Y C -1.435 174.275 175.900 -0.316 0.000 1.196 242 Y CA -2.154 55.676 58.100 -0.450 0.000 1.059 242 Y CB 0.147 37.947 38.460 -1.099 0.000 1.315 242 Y HN 0.113 nan 8.280 nan 0.000 0.455 243 N N 0.346 119.022 118.700 -0.041 0.000 2.469 243 N HA 0.737 5.479 4.740 0.003 0.000 0.286 243 N C -1.772 173.831 175.510 0.156 0.000 1.275 243 N CA -0.850 52.169 53.050 -0.052 0.000 0.790 243 N CB 2.318 40.733 38.487 -0.121 0.000 1.446 243 N HN 0.990 nan 8.380 nan 0.000 0.501 244 Y N -3.751 116.560 120.300 0.018 0.000 2.558 244 Y HA 0.623 5.175 4.550 0.003 0.000 0.333 244 Y C -1.009 174.918 175.900 0.045 0.000 1.125 244 Y CA -1.250 56.858 58.100 0.013 0.000 1.039 244 Y CB 0.980 39.434 38.460 -0.011 0.000 1.331 244 Y HN 0.428 nan 8.280 nan 0.000 0.456 245 R N 2.508 123.137 120.500 0.216 0.000 2.438 245 R HA 0.096 4.437 4.340 0.003 0.000 0.287 245 R C -0.700 175.802 176.300 0.338 0.000 1.077 245 R CA -0.326 55.893 56.100 0.199 0.000 1.034 245 R CB 0.519 30.906 30.300 0.145 0.000 0.993 245 R HN 0.851 nan 8.270 nan 0.000 0.459 246 W N 4.814 126.191 121.300 0.128 0.000 2.308 246 W HA 0.042 4.704 4.660 0.003 0.000 0.324 246 W C -0.568 176.026 176.519 0.125 0.000 1.387 246 W CA 0.297 57.741 57.345 0.165 0.000 1.250 246 W CB 0.640 30.163 29.460 0.105 0.000 1.257 246 W HN 0.602 nan 8.180 nan 0.000 0.554 247 T N 3.982 118.368 114.554 -0.280 0.000 2.918 247 T HA 0.467 4.819 4.350 0.003 0.000 0.286 247 T C -2.649 171.823 174.700 -0.380 0.000 1.026 247 T CA -2.363 59.613 62.100 -0.207 0.000 1.031 247 T CB 1.834 70.596 68.868 -0.176 0.000 1.046 247 T HN 0.175 nan 8.240 nan 0.000 0.479 248 P HA 0.135 nan 4.420 nan 0.000 0.261 248 P C -0.679 176.550 177.300 -0.118 0.000 1.183 248 P CA 0.070 63.167 63.100 -0.006 0.000 0.761 248 P CB 0.233 31.957 31.700 0.041 0.000 0.785 249 Q N 2.616 122.395 119.800 -0.036 0.000 2.333 249 Q HA 0.280 4.621 4.340 0.003 0.000 0.268 249 Q C -0.264 175.784 176.000 0.081 0.000 1.007 249 Q CA -0.563 55.197 55.803 -0.072 0.000 0.810 249 Q CB 2.268 30.909 28.738 -0.163 0.000 1.264 249 Q HN 0.331 nan 8.270 nan 0.000 0.452 250 K N 2.844 123.238 120.400 -0.010 0.000 2.262 250 K HA 0.109 4.431 4.320 0.003 0.000 0.282 250 K C -0.390 176.172 176.600 -0.064 0.000 1.066 250 K CA -0.415 55.861 56.287 -0.018 0.000 0.901 250 K CB 0.606 33.077 32.500 -0.049 0.000 1.089 250 K HN 0.554 nan 8.250 nan 0.000 0.476 251 D N 4.117 124.483 120.400 -0.056 0.000 2.377 251 D HA 0.093 4.734 4.640 0.003 0.000 0.245 251 D C -1.876 174.163 176.300 -0.433 0.000 1.196 251 D CA -1.850 51.929 54.000 -0.367 0.000 0.962 251 D CB 0.542 41.067 40.800 -0.458 0.000 1.127 251 D HN 0.226 nan 8.370 nan 0.000 0.471 252 P HA -0.033 nan 4.420 nan 0.000 0.225 252 P C 0.375 177.697 177.300 0.036 0.000 1.148 252 P CA 0.770 63.598 63.100 -0.455 0.000 0.779 252 P CB -0.027 31.240 31.700 -0.722 0.000 0.780 253 F N -1.439 118.509 119.950 -0.004 0.000 2.765 253 F HA 0.390 4.918 4.527 0.002 0.000 0.302 253 F C 1.874 177.699 175.800 0.042 0.000 1.111 253 F CA 0.054 58.133 58.000 0.132 0.000 1.359 253 F CB -0.924 38.251 39.000 0.292 0.000 1.097 253 F HN 0.036 nan 8.300 nan 0.000 0.577 254 G N 0.090 108.978 108.800 0.147 0.000 2.175 254 G HA2 -0.231 3.730 3.960 0.003 0.000 0.244 254 G HA3 -0.231 3.730 3.960 0.003 0.000 0.244 254 G C 0.051 174.960 174.900 0.014 0.000 0.982 254 G CA 0.084 45.218 45.100 0.057 0.000 0.641 254 G HN 0.110 nan 8.290 nan 0.000 0.527 255 V N 1.380 121.304 119.914 0.016 0.000 2.530 255 V HA 0.497 4.619 4.120 0.003 0.000 0.282 255 V C 0.952 176.880 176.094 -0.277 0.000 1.048 255 V CA -0.544 61.684 62.300 -0.119 0.000 0.997 255 V CB 1.692 33.438 31.823 -0.129 0.000 0.987 255 V HN 0.239 nan 8.190 nan 0.000 0.477 256 V N 5.349 125.106 119.914 -0.262 0.000 2.465 256 V HA 0.334 4.455 4.120 0.003 0.000 0.279 256 V C -0.035 175.887 176.094 -0.286 0.000 1.045 256 V CA -0.562 61.628 62.300 -0.183 0.000 0.938 256 V CB 1.010 32.795 31.823 -0.062 0.000 0.986 256 V HN 0.810 nan 8.190 nan 0.000 0.467 257 H N 6.719 125.887 119.070 0.164 0.000 2.697 257 H HA 0.269 4.826 4.556 0.003 0.000 0.270 257 H C -1.938 173.628 175.328 0.396 0.000 1.188 257 H CA -1.743 54.470 56.048 0.276 0.000 1.322 257 H CB 1.685 31.670 29.762 0.371 0.000 1.405 257 H HN 0.478 nan 8.280 nan 0.000 0.502 258 P HA 0.009 nan 4.420 nan 0.000 0.235 258 P C 0.637 178.204 177.300 0.444 0.000 1.177 258 P CA 0.620 63.933 63.100 0.355 0.000 0.785 258 P CB 0.918 32.739 31.700 0.202 0.000 0.885 259 I N -5.266 115.499 120.570 0.326 0.000 3.206 259 I HA 0.449 4.621 4.170 0.003 0.000 0.313 259 I C -0.306 175.729 176.117 -0.137 0.000 1.103 259 I CA -1.758 59.579 61.300 0.062 0.000 0.985 259 I CB 2.158 40.181 38.000 0.040 0.000 1.240 259 I HN -0.516 nan 8.210 nan 0.000 0.464 260 V N 3.216 122.832 119.914 -0.496 0.000 2.229 260 V HA 0.051 4.172 4.120 0.003 0.000 0.245 260 V C 0.010 176.107 176.094 0.005 0.000 1.243 260 V CA 0.238 62.258 62.300 -0.466 0.000 1.176 260 V CB -1.209 30.265 31.823 -0.582 0.000 1.323 260 V HN 0.895 nan 8.190 nan 0.000 0.499 261 D N 1.020 121.477 120.400 0.094 0.000 2.398 261 D HA 0.075 4.717 4.640 0.003 0.000 0.210 261 D C -0.126 176.277 176.300 0.171 0.000 1.094 261 D CA -0.097 53.998 54.000 0.158 0.000 0.839 261 D CB 0.289 41.219 40.800 0.217 0.000 0.963 261 D HN 0.410 nan 8.370 nan 0.000 0.506 262 Y N 0.666 120.928 120.300 -0.063 0.000 2.442 262 Y HA 0.407 4.958 4.550 0.002 0.000 0.330 262 Y C -2.824 172.975 175.900 -0.168 0.000 1.100 262 Y CA -2.148 55.869 58.100 -0.138 0.000 1.034 262 Y CB 2.106 40.507 38.460 -0.100 0.000 1.285 262 Y HN -0.233 nan 8.280 nan 0.000 0.440 263 P HA 0.356 nan 4.420 nan 0.000 0.282 263 P C 0.288 177.464 177.300 -0.207 0.000 1.249 263 P CA 0.747 63.654 63.100 -0.322 0.000 0.806 263 P CB 1.539 33.060 31.700 -0.298 0.000 0.984 264 G N 1.099 110.031 108.800 0.220 0.000 2.143 264 G HA2 -0.191 3.771 3.960 0.003 0.000 0.248 264 G HA3 -0.191 3.771 3.960 0.003 0.000 0.248 264 G C -0.028 175.171 174.900 0.498 0.000 0.991 264 G CA -0.137 45.277 45.100 0.522 0.000 0.689 264 G HN 0.518 nan 8.290 nan 0.000 0.522 265 V N 2.712 122.843 119.914 0.362 0.000 2.521 265 V HA 0.333 4.455 4.120 0.003 0.000 0.286 265 V C -1.006 175.224 176.094 0.227 0.000 1.034 265 V CA -0.832 61.617 62.300 0.249 0.000 1.045 265 V CB 1.083 32.985 31.823 0.132 0.000 0.974 265 V HN 0.298 nan 8.190 nan 0.000 0.480 266 P HA 0.157 nan 4.420 nan 0.000 0.276 266 P C -0.474 176.844 177.300 0.031 0.000 1.253 266 P CA -0.007 63.144 63.100 0.085 0.000 0.766 266 P CB 0.954 32.652 31.700 -0.004 0.000 0.845 267 V N 4.154 124.115 119.914 0.077 0.000 2.530 267 V HA 0.069 4.191 4.120 0.003 0.000 0.282 267 V C 0.850 176.920 176.094 -0.039 0.000 1.048 267 V CA 0.081 62.338 62.300 -0.072 0.000 0.997 267 V CB 0.847 32.607 31.823 -0.105 0.000 0.987 267 V HN 0.540 nan 8.190 nan 0.000 0.477 268 D N 3.060 123.364 120.400 -0.160 0.000 2.365 268 D HA 0.119 4.760 4.640 0.003 0.000 0.237 268 D C 1.036 177.226 176.300 -0.183 0.000 1.190 268 D CA -0.076 53.861 54.000 -0.106 0.000 0.867 268 D CB 0.440 41.161 40.800 -0.131 0.000 1.050 268 D HN 0.621 nan 8.370 nan 0.000 0.491 269 H N 1.682 120.626 119.070 -0.209 0.000 2.563 269 H HA -0.055 4.503 4.556 0.003 0.000 0.272 269 H C 1.575 176.771 175.328 -0.220 0.000 1.005 269 H CA 0.657 56.550 56.048 -0.258 0.000 1.171 269 H CB 0.518 30.145 29.762 -0.226 0.000 1.351 269 H HN 0.372 nan 8.280 nan 0.000 0.602 270 S N 0.252 115.899 115.700 -0.088 0.000 2.603 270 S HA -0.066 4.406 4.470 0.003 0.000 0.220 270 S C 1.787 176.307 174.600 -0.134 0.000 0.967 270 S CA 0.676 58.817 58.200 -0.098 0.000 0.920 270 S CB -0.179 62.979 63.200 -0.071 0.000 0.773 270 S HN 0.405 nan 8.310 nan 0.000 0.529 271 T N 0.065 114.503 114.554 -0.193 0.000 3.129 271 T HA 0.498 4.849 4.350 0.003 0.000 0.267 271 T C 0.314 174.865 174.700 -0.247 0.000 1.018 271 T CA -0.596 61.385 62.100 -0.199 0.000 0.903 271 T CB -0.719 68.027 68.868 -0.203 0.000 1.067 271 T HN 0.635 nan 8.240 nan 0.000 0.549 272 I N -2.240 118.144 120.570 -0.310 0.000 2.934 272 I HA 0.808 4.980 4.170 0.003 0.000 0.306 272 I C -1.270 174.700 176.117 -0.246 0.000 1.110 272 I CA -1.415 59.683 61.300 -0.337 0.000 1.019 272 I CB 2.530 40.104 38.000 -0.710 0.000 1.227 272 I HN -0.185 nan 8.210 nan 0.000 0.434 273 S N 3.174 118.788 115.700 -0.142 0.000 2.520 273 S HA 0.426 4.897 4.470 0.003 0.000 0.324 273 S C -0.464 174.102 174.600 -0.057 0.000 1.069 273 S CA -0.848 57.301 58.200 -0.084 0.000 1.121 273 S CB 0.719 63.902 63.200 -0.029 0.000 0.971 273 S HN 0.483 nan 8.310 nan 0.000 0.463 274 K N 2.505 122.828 120.400 -0.128 0.000 2.218 274 K HA 0.294 4.616 4.320 0.003 0.000 0.276 274 K C -0.139 176.384 176.600 -0.128 0.000 1.022 274 K CA -0.554 55.615 56.287 -0.197 0.000 0.946 274 K CB 0.468 32.610 32.500 -0.598 0.000 1.000 274 K HN 0.417 nan 8.250 nan 0.000 0.468 275 N N 2.216 120.848 118.700 -0.114 0.000 2.479 275 N HA 0.127 4.868 4.740 0.003 0.000 0.261 275 N C -0.721 174.737 175.510 -0.087 0.000 0.979 275 N CA -0.295 52.738 53.050 -0.028 0.000 0.930 275 N CB 0.563 39.059 38.487 0.016 0.000 1.172 275 N HN 0.474 nan 8.380 nan 0.000 0.499 276 Y N 1.367 121.703 120.300 0.060 0.000 2.523 276 Y HA 0.211 4.763 4.550 0.003 0.000 0.279 276 Y C 0.901 176.868 175.900 0.112 0.000 1.139 276 Y CA 0.159 58.320 58.100 0.102 0.000 1.296 276 Y CB 0.321 38.830 38.460 0.082 0.000 1.045 276 Y HN 0.534 nan 8.280 nan 0.000 0.538 277 N N 0.279 119.093 118.700 0.191 0.000 2.375 277 N HA 0.057 4.799 4.740 0.003 0.000 0.220 277 N C -0.495 175.070 175.510 0.091 0.000 1.170 277 N CA 0.157 53.292 53.050 0.142 0.000 0.833 277 N CB 0.121 38.674 38.487 0.111 0.000 1.069 277 N HN -0.035 nan 8.380 nan 0.000 0.479 278 V N 1.079 121.035 119.914 0.070 0.000 2.614 278 V HA 0.089 4.211 4.120 0.003 0.000 0.291 278 V C 1.380 177.485 176.094 0.018 0.000 1.049 278 V CA -0.487 61.823 62.300 0.016 0.000 1.038 278 V CB 0.745 32.538 31.823 -0.050 0.000 0.980 278 V HN 0.335 nan 8.190 nan 0.000 0.481 279 L N 1.917 123.151 121.223 0.017 0.000 3.739 279 L HA -0.177 4.164 4.340 0.003 0.000 0.442 279 L C 0.776 177.671 176.870 0.042 0.000 1.241 279 L CA 0.170 55.029 54.840 0.032 0.000 0.819 279 L CB -0.942 41.150 42.059 0.055 0.000 1.679 279 L HN 0.694 nan 8.230 nan 0.000 0.889 280 K N 1.964 122.388 120.400 0.039 0.000 2.453 280 K HA 0.040 4.361 4.320 0.003 0.000 0.280 280 K C 1.131 177.743 176.600 0.020 0.000 1.045 280 K CA 0.645 56.959 56.287 0.045 0.000 1.059 280 K CB 0.177 32.704 32.500 0.045 0.000 0.901 280 K HN 0.351 nan 8.250 nan 0.000 0.475 281 N N 2.085 120.797 118.700 0.019 0.000 2.741 281 N HA -0.247 4.495 4.740 0.003 0.000 0.251 281 N C -0.781 174.666 175.510 -0.106 0.000 1.112 281 N CA 1.030 54.055 53.050 -0.042 0.000 0.750 281 N CB -1.489 36.974 38.487 -0.039 0.000 1.119 281 N HN 0.544 nan 8.380 nan 0.000 0.561 282 I N 1.161 121.694 120.570 -0.063 0.000 2.342 282 I HA 0.144 4.316 4.170 0.003 0.000 0.291 282 I C 0.697 176.740 176.117 -0.123 0.000 1.010 282 I CA -0.284 60.964 61.300 -0.087 0.000 1.308 282 I CB 0.896 38.886 38.000 -0.017 0.000 1.400 282 I HN -0.214 nan 8.210 nan 0.000 0.488 283 R N 5.779 126.119 120.500 -0.267 0.000 2.278 283 R HA 0.397 4.739 4.340 0.003 0.000 0.322 283 R C -1.052 175.189 176.300 -0.099 0.000 1.058 283 R CA -0.605 55.259 56.100 -0.393 0.000 0.991 283 R CB 1.210 30.879 30.300 -1.052 0.000 1.140 283 R HN 0.359 nan 8.270 nan 0.000 0.518 284 V N 5.443 125.406 119.914 0.081 0.000 2.427 284 V HA 0.149 4.271 4.120 0.003 0.000 0.268 284 V C -1.916 174.211 176.094 0.055 0.000 1.046 284 V CA -1.947 60.370 62.300 0.027 0.000 0.970 284 V CB 0.916 32.733 31.823 -0.008 0.000 1.001 284 V HN 0.494 nan 8.190 nan 0.000 0.476 285 P HA 0.091 nan 4.420 nan 0.000 0.268 285 P C -0.347 176.921 177.300 -0.053 0.000 1.204 285 P CA 0.050 63.139 63.100 -0.017 0.000 0.768 285 P CB 0.492 32.134 31.700 -0.097 0.000 0.842 286 V N 5.779 125.683 119.914 -0.017 0.000 2.583 286 V HA 0.265 4.386 4.120 0.003 0.000 0.287 286 V C 0.954 177.026 176.094 -0.037 0.000 1.051 286 V CA 0.154 62.431 62.300 -0.038 0.000 1.010 286 V CB 0.489 32.291 31.823 -0.035 0.000 0.988 286 V HN 0.482 nan 8.190 nan 0.000 0.478 287 R N 3.935 124.436 120.500 0.000 0.000 2.687 287 R HA 0.294 4.636 4.340 0.003 0.000 0.264 287 R C -2.878 173.572 176.300 0.249 0.000 1.715 287 R CA -1.489 54.667 56.100 0.093 0.000 1.633 287 R CB 1.446 31.755 30.300 0.016 0.000 1.353 287 R HN 0.471 nan 8.270 nan 0.000 0.653 288 P HA -0.004 nan 4.420 nan 0.000 0.271 288 P C -0.903 176.433 177.300 0.060 0.000 1.216 288 P CA 0.383 63.492 63.100 0.014 0.000 0.771 288 P CB 0.627 32.278 31.700 -0.081 0.000 0.864 289 H N 0.235 119.189 119.070 -0.194 0.000 3.014 289 H HA 0.368 4.926 4.556 0.003 0.000 0.337 289 H C -1.581 173.468 175.328 -0.465 0.000 1.320 289 H CA -0.908 54.998 56.048 -0.237 0.000 1.128 289 H CB 0.112 29.882 29.762 0.014 0.000 1.862 289 H HN 0.087 nan 8.280 nan 0.000 0.536 290 F N 1.211 121.216 119.950 0.091 0.000 2.371 290 F HA 0.365 4.893 4.527 0.003 0.000 0.363 290 F C 1.617 177.366 175.800 -0.086 0.000 1.122 290 F CA 0.277 58.260 58.000 -0.030 0.000 1.129 290 F CB 1.653 40.708 39.000 0.090 0.000 1.173 290 F HN 0.881 nan 8.300 nan 0.000 0.489 291 G N 2.150 110.802 108.800 -0.248 0.000 2.422 291 G HA2 -0.033 3.929 3.960 0.003 0.000 0.218 291 G HA3 -0.033 3.929 3.960 0.003 0.000 0.218 291 G C 0.531 175.379 174.900 -0.087 0.000 1.146 291 G CA 0.783 45.721 45.100 -0.269 0.000 0.769 291 G HN 0.550 nan 8.290 nan 0.000 0.547 295 L N 0.894 121.916 121.223 -0.334 0.000 2.365 295 L HA 0.776 5.118 4.340 0.003 0.000 0.273 295 L C 0.946 177.631 176.870 -0.308 0.000 1.000 295 L CA -0.529 54.205 54.840 -0.175 0.000 0.819 295 L CB 1.539 43.567 42.059 -0.052 0.000 1.284 295 L HN 1.058 nan 8.230 nan 0.000 0.418 296 A N 5.506 128.187 122.820 -0.233 0.000 2.567 296 A HA 0.423 4.745 4.320 0.003 0.000 0.240 296 A C -2.226 175.109 177.584 -0.415 0.000 1.053 296 A CA -0.384 51.450 52.037 -0.338 0.000 0.755 296 A CB -0.875 18.056 19.000 -0.114 0.000 0.978 296 A HN 0.449 nan 8.150 nan 0.000 0.507 297 P HA 0.219 nan 4.420 nan 0.000 0.278 297 P C 0.160 177.348 177.300 -0.185 0.000 1.266 297 P CA -0.475 62.386 63.100 -0.398 0.000 0.807 297 P CB 1.094 32.447 31.700 -0.577 0.000 1.094 298 K N 0.266 120.627 120.400 -0.065 0.000 2.314 298 K HA -0.045 4.276 4.320 0.003 0.000 0.198 298 K C 1.438 178.006 176.600 -0.053 0.000 1.045 298 K CA 0.864 57.123 56.287 -0.046 0.000 0.988 298 K CB 0.102 32.595 32.500 -0.012 0.000 0.783 298 K HN 0.245 nan 8.250 nan 0.000 0.484 299 E N 0.453 120.617 120.200 -0.060 0.000 2.268 299 E HA -0.036 4.316 4.350 0.003 0.000 0.195 299 E C -0.114 176.446 176.600 -0.067 0.000 0.995 299 E CA 0.790 57.149 56.400 -0.067 0.000 0.836 299 E CB 0.328 29.974 29.700 -0.091 0.000 0.763 299 E HN 0.316 nan 8.360 nan 0.000 0.491 300 A N -0.540 122.238 122.820 -0.070 0.000 2.606 300 A HA 0.370 4.691 4.320 0.003 0.000 0.293 300 A C -0.195 177.365 177.584 -0.040 0.000 1.082 300 A CA -0.541 51.467 52.037 -0.049 0.000 0.685 300 A CB 1.281 20.258 19.000 -0.039 0.000 1.284 300 A HN -0.056 nan 8.150 nan 0.000 0.408 301 D N -0.138 120.246 120.400 -0.027 0.000 2.194 301 D HA 0.077 4.718 4.640 0.003 0.000 0.204 301 D C 0.162 176.466 176.300 0.006 0.000 0.964 301 D CA 1.366 55.356 54.000 -0.017 0.000 0.846 301 D CB 0.029 40.815 40.800 -0.025 0.000 0.962 301 D HN 0.429 nan 8.370 nan 0.000 0.490 302 L N 0.756 121.977 121.223 -0.004 0.000 2.349 302 L HA 0.490 4.832 4.340 0.003 0.000 0.278 302 L C -1.143 175.772 176.870 0.075 0.000 0.996 302 L CA -0.897 53.956 54.840 0.022 0.000 0.825 302 L CB 2.585 44.571 42.059 -0.121 0.000 1.243 302 L HN -0.307 nan 8.230 nan 0.000 0.412 303 V N 2.561 122.578 119.914 0.173 0.000 2.483 303 V HA 0.262 4.384 4.120 0.003 0.000 0.297 303 V C 0.115 176.392 176.094 0.304 0.000 1.027 303 V CA -0.852 61.559 62.300 0.185 0.000 0.855 303 V CB 1.805 33.671 31.823 0.070 0.000 0.995 303 V HN 0.718 nan 8.190 nan 0.000 0.424 304 N N 3.017 121.890 118.700 0.289 0.000 2.294 304 N HA -0.086 4.655 4.740 0.003 0.000 0.263 304 N C 1.462 177.192 175.510 0.368 0.000 1.281 304 N CA 0.995 54.221 53.050 0.294 0.000 0.846 304 N CB 1.352 40.019 38.487 0.299 0.000 1.061 304 N HN 0.860 nan 8.380 nan 0.000 0.478 305 S N 2.196 118.093 115.700 0.329 0.000 2.515 305 S HA -0.052 4.419 4.470 0.003 0.000 0.231 305 S C 1.806 176.646 174.600 0.399 0.000 0.987 305 S CA 0.434 58.874 58.200 0.399 0.000 0.936 305 S CB -0.048 63.302 63.200 0.249 0.000 0.766 305 S HN 0.333 nan 8.310 nan 0.000 0.528 306 V N 2.388 122.507 119.914 0.342 0.000 2.270 306 V HA 0.055 4.177 4.120 0.003 0.000 0.245 306 V C -1.929 174.271 176.094 0.177 0.000 1.043 306 V CA 0.887 63.382 62.300 0.325 0.000 1.014 306 V CB -1.391 30.594 31.823 0.269 0.000 0.645 306 V HN 0.399 nan 8.190 nan 0.000 0.447 307 P HA 0.242 nan 4.420 nan 0.000 0.282 307 P C -2.562 174.635 177.300 -0.172 0.000 1.262 307 P CA -1.656 61.336 63.100 -0.180 0.000 0.773 307 P CB 0.570 31.872 31.700 -0.663 0.000 0.879 308 P HA 0.208 nan 4.420 nan 0.000 0.276 308 P C -0.355 176.388 177.300 -0.927 0.000 1.261 308 P CA 0.044 62.763 63.100 -0.635 0.000 0.800 308 P CB 1.003 32.366 31.700 -0.561 0.000 1.066 309 S N -1.795 113.182 115.700 -1.204 0.000 2.724 309 S HA 0.196 4.668 4.470 0.003 0.000 0.278 309 S C 1.231 175.565 174.600 -0.444 0.000 1.190 309 S CA -0.373 57.388 58.200 -0.732 0.000 0.860 309 S CB -0.396 62.757 63.200 -0.078 0.000 1.206 309 S HN 0.694 nan 8.310 nan 0.000 0.507 310 H N 1.399 120.461 119.070 -0.013 0.000 2.400 310 H HA -0.144 4.413 4.556 0.003 0.000 0.295 310 H C 1.615 177.017 175.328 0.124 0.000 1.118 310 H CA 2.547 58.703 56.048 0.179 0.000 1.256 310 H CB -1.189 28.689 29.762 0.193 0.000 1.365 310 H HN 0.634 nan 8.280 nan 0.000 0.502 311 F N 0.363 119.884 119.950 -0.715 0.000 2.748 311 F HA 0.449 4.977 4.527 0.003 0.000 0.299 311 F C 1.444 177.068 175.800 -0.293 0.000 1.154 311 F CA 0.215 57.891 58.000 -0.541 0.000 1.446 311 F CB 0.008 38.542 39.000 -0.776 0.000 1.112 311 F HN 0.563 nan 8.300 nan 0.000 0.584 312 G N 0.116 108.577 108.800 -0.564 0.000 2.709 312 G HA2 0.299 4.260 3.960 0.003 0.000 0.228 312 G HA3 0.299 4.260 3.960 0.003 0.000 0.228 312 G C 0.691 175.133 174.900 -0.763 0.000 1.215 312 G CA 0.133 45.035 45.100 -0.330 0.000 1.003 312 G HN 1.696 nan 8.290 nan 0.000 0.584 313 G N 0.111 108.643 108.800 -0.447 0.000 2.496 313 G HA2 0.046 4.007 3.960 0.003 0.000 0.243 313 G HA3 0.046 4.007 3.960 0.003 0.000 0.243 313 G C 0.206 175.043 174.900 -0.105 0.000 1.176 313 G CA 0.916 45.901 45.100 -0.192 0.000 0.940 313 G HN 2.204 nan 8.290 nan 0.000 0.573 314 N N 1.689 120.331 118.700 -0.097 0.000 3.254 314 N HA 0.367 5.109 4.740 0.003 0.000 0.308 314 N C 1.763 177.255 175.510 -0.031 0.000 1.281 314 N CA 0.293 53.283 53.050 -0.101 0.000 1.212 314 N CB -0.644 37.769 38.487 -0.124 0.000 1.478 314 N HN 0.488 nan 8.380 nan 0.000 0.548 315 I N -0.089 120.471 120.570 -0.017 0.000 2.315 315 I HA -0.180 3.992 4.170 0.003 0.000 0.248 315 I C 0.055 176.249 176.117 0.129 0.000 1.117 315 I CA 0.471 61.809 61.300 0.063 0.000 1.404 315 I CB -0.170 37.801 38.000 -0.049 0.000 1.071 315 I HN 0.263 nan 8.210 nan 0.000 0.419 316 D N 2.137 122.618 120.400 0.135 0.000 2.689 316 D HA -0.196 4.446 4.640 0.003 0.000 0.237 316 D C -0.192 176.219 176.300 0.184 0.000 1.148 316 D CA 0.626 54.777 54.000 0.251 0.000 0.656 316 D CB -1.641 39.350 40.800 0.319 0.000 1.050 316 D HN 0.296 nan 8.370 nan 0.000 0.426 317 N N 1.023 119.762 118.700 0.066 0.000 2.457 317 N HA 0.079 4.821 4.740 0.003 0.000 0.250 317 N C 1.358 176.673 175.510 -0.325 0.000 0.982 317 N CA -0.751 52.225 53.050 -0.122 0.000 0.941 317 N CB 0.378 38.817 38.487 -0.081 0.000 1.120 317 N HN 0.349 nan 8.380 nan 0.000 0.505 318 W N 4.225 125.219 121.300 -0.511 0.000 2.424 318 W HA -0.098 4.563 4.660 0.002 0.000 0.264 318 W C 0.302 176.511 176.519 -0.517 0.000 1.229 318 W CA 0.026 56.747 57.345 -1.040 0.000 1.208 318 W CB -0.335 28.790 29.460 -0.557 0.000 1.127 318 W HN 0.454 nan 8.180 nan 0.000 0.588 319 R N 0.899 120.952 120.500 -0.746 0.000 2.307 319 R HA 0.136 4.477 4.340 0.003 0.000 0.199 319 R C 0.917 177.110 176.300 -0.178 0.000 1.000 319 R CA 0.380 56.133 56.100 -0.580 0.000 1.023 319 R CB -0.235 29.563 30.300 -0.837 0.000 0.908 319 R HN 0.181 nan 8.270 nan 0.000 0.473 320 I N 1.514 122.045 120.570 -0.066 0.000 2.213 320 I HA 0.154 4.326 4.170 0.003 0.000 0.295 320 I C 0.636 176.879 176.117 0.209 0.000 1.172 320 I CA -0.265 61.092 61.300 0.094 0.000 1.443 320 I CB 0.324 38.409 38.000 0.142 0.000 1.491 320 I HN 0.134 nan 8.210 nan 0.000 0.652 321 G N 3.721 112.611 108.800 0.150 0.000 2.947 321 G HA2 0.287 4.249 3.960 0.003 0.000 0.293 321 G HA3 0.287 4.249 3.960 0.003 0.000 0.293 321 G C -1.030 173.929 174.900 0.099 0.000 1.243 321 G CA -0.772 44.416 45.100 0.147 0.000 0.802 321 G HN 0.291 nan 8.290 nan 0.000 0.560 322 K N 0.073 120.507 120.400 0.057 0.000 2.472 322 K HA 0.375 4.697 4.320 0.003 0.000 0.280 322 K C 1.181 177.787 176.600 0.011 0.000 1.028 322 K CA 1.404 57.704 56.287 0.021 0.000 1.045 322 K CB -0.022 32.482 32.500 0.007 0.000 0.902 322 K HN 1.648 nan 8.250 nan 0.000 0.478 323 G N 1.812 110.606 108.800 -0.011 0.000 2.176 323 G HA2 -0.273 3.688 3.960 0.003 0.000 0.253 323 G HA3 -0.273 3.688 3.960 0.003 0.000 0.253 323 G C 0.010 174.884 174.900 -0.044 0.000 0.979 323 G CA 0.091 45.175 45.100 -0.026 0.000 0.641 323 G HN 0.920 nan 8.290 nan 0.000 0.530 324 A N -0.216 122.585 122.820 -0.030 0.000 2.304 324 A HA 0.872 5.193 4.320 0.003 0.000 0.301 324 A C 0.482 178.024 177.584 -0.070 0.000 1.132 324 A CA 0.952 52.960 52.037 -0.049 0.000 0.819 324 A CB 1.074 20.066 19.000 -0.013 0.000 1.094 324 A HN 0.646 nan 8.150 nan 0.000 0.492 328 Y N 3.421 123.832 120.300 0.184 0.000 2.446 328 Y HA 0.618 5.169 4.550 0.003 0.000 0.345 328 Y C -2.495 173.469 175.900 0.106 0.000 0.984 328 Y CA -2.910 55.264 58.100 0.123 0.000 1.058 328 Y CB 1.935 40.469 38.460 0.124 0.000 1.220 328 Y HN 0.211 nan 8.280 nan 0.000 0.455 329 P HA 0.061 nan 4.420 nan 0.000 0.271 329 P C -0.576 176.828 177.300 0.173 0.000 1.216 329 P CA -0.023 63.178 63.100 0.168 0.000 0.771 329 P CB 1.206 33.002 31.700 0.161 0.000 0.864 330 V N 3.465 123.461 119.914 0.136 0.000 2.461 330 V HA 0.069 4.191 4.120 0.003 0.000 0.275 330 V C 1.415 177.559 176.094 0.083 0.000 1.047 330 V CA 0.597 62.958 62.300 0.101 0.000 0.955 330 V CB 0.548 32.420 31.823 0.082 0.000 0.988 330 V HN 0.585 nan 8.190 nan 0.000 0.471 331 S N 2.955 118.692 115.700 0.063 0.000 2.527 331 S HA 0.224 4.696 4.470 0.003 0.000 0.227 331 S C 0.326 174.940 174.600 0.022 0.000 1.059 331 S CA 0.074 58.310 58.200 0.059 0.000 0.919 331 S CB 0.738 63.980 63.200 0.070 0.000 0.805 331 S HN 0.465 nan 8.310 nan 0.000 0.500 332 V N 1.584 121.499 119.914 0.002 0.000 2.823 332 V HA 0.720 4.842 4.120 0.003 0.000 0.312 332 V C -0.092 175.997 176.094 -0.007 0.000 1.072 332 V CA -1.565 60.729 62.300 -0.011 0.000 0.937 332 V CB 1.537 33.341 31.823 -0.032 0.000 1.013 332 V HN 0.344 nan 8.190 nan 0.000 0.430 333 A N 2.388 125.203 122.820 -0.009 0.000 2.567 333 A HA 0.478 4.799 4.320 0.003 0.000 0.240 333 A C 1.526 179.098 177.584 -0.020 0.000 1.053 333 A CA 0.974 53.005 52.037 -0.011 0.000 0.755 333 A CB -0.646 18.347 19.000 -0.012 0.000 0.978 333 A HN 2.345 nan 8.150 nan 0.000 0.507 334 G N 1.037 109.823 108.800 -0.022 0.000 2.225 334 G HA2 0.065 4.027 3.960 0.003 0.000 0.254 334 G HA3 0.065 4.027 3.960 0.003 0.000 0.254 334 G C 1.706 176.583 174.900 -0.039 0.000 0.988 334 G CA 1.045 46.122 45.100 -0.039 0.000 0.625 334 G HN 2.798 nan 8.290 nan 0.000 0.527 335 G N 0.360 109.150 108.800 -0.017 0.000 4.148 335 G HA2 -0.236 3.725 3.960 0.003 0.000 0.221 335 G HA3 -0.236 3.725 3.960 0.003 0.000 0.221 335 G C 0.768 175.663 174.900 -0.009 0.000 1.373 335 G CA 0.991 46.092 45.100 0.002 0.000 0.940 335 G HN 2.006 nan 8.290 nan 0.000 0.610 336 L N -1.071 120.139 121.223 -0.022 0.000 3.386 336 L HA -0.112 4.230 4.340 0.003 0.000 0.686 336 L C 0.282 177.157 176.870 0.008 0.000 1.220 336 L CA 0.287 55.110 54.840 -0.029 0.000 1.165 336 L CB -1.440 40.594 42.059 -0.041 0.000 1.730 336 L HN 0.683 nan 8.230 nan 0.000 0.889 337 F N 1.826 121.683 119.950 -0.155 0.000 2.412 337 F HA 0.606 5.135 4.527 0.003 0.000 0.348 337 F C 0.769 176.477 175.800 -0.152 0.000 1.102 337 F CA 0.347 58.257 58.000 -0.151 0.000 1.196 337 F CB 1.157 40.056 39.000 -0.169 0.000 1.144 337 F HN 0.176 nan 8.300 nan 0.000 0.541 338 S N 4.232 119.455 115.700 -0.795 0.000 2.595 338 S HA 0.771 5.243 4.470 0.003 0.000 0.281 338 S C -1.453 172.531 174.600 -1.027 0.000 1.117 338 S CA -0.780 56.972 58.200 -0.746 0.000 0.873 338 S CB 2.028 64.926 63.200 -0.504 0.000 1.108 338 S HN 0.686 nan 8.310 nan 0.000 0.477 339 V N 0.819 120.305 119.914 -0.713 0.000 2.932 339 V HA 0.945 5.067 4.120 0.003 0.000 0.307 339 V C -0.139 175.771 176.094 -0.307 0.000 1.147 339 V CA 0.516 62.482 62.300 -0.556 0.000 0.951 339 V CB 1.480 32.907 31.823 -0.659 0.000 1.031 339 V HN 1.192 nan 8.190 nan 0.000 0.426 340 G N 3.438 112.144 108.800 -0.157 0.000 2.435 340 G HA2 0.436 4.397 3.960 0.003 0.000 0.296 340 G HA3 0.436 4.397 3.960 0.003 0.000 0.296 340 G C -0.442 174.492 174.900 0.056 0.000 1.240 340 G CA 0.406 45.486 45.100 -0.034 0.000 0.872 340 G HN 1.307 nan 8.290 nan 0.000 0.480 341 D N 0.608 121.066 120.400 0.098 0.000 2.697 341 D HA -0.105 4.537 4.640 0.003 0.000 0.235 341 D C -1.827 174.503 176.300 0.051 0.000 1.167 341 D CA 0.839 54.957 54.000 0.196 0.000 0.656 341 D CB -0.481 40.345 40.800 0.043 0.000 1.025 341 D HN 0.318 nan 8.370 nan 0.000 0.419 342 P HA 0.104 nan 4.420 nan 0.000 0.271 342 P C -0.556 176.750 177.300 0.011 0.000 1.216 342 P CA 0.431 63.518 63.100 -0.022 0.000 0.776 342 P CB 0.468 32.212 31.700 0.072 0.000 0.881 343 H N 0.697 119.557 119.070 -0.350 0.000 2.538 343 H HA 0.416 4.974 4.556 0.003 0.000 0.353 343 H C 0.780 175.872 175.328 -0.394 0.000 1.109 343 H CA -1.013 54.789 56.048 -0.411 0.000 1.192 343 H CB 2.171 31.474 29.762 -0.766 0.000 1.555 343 H HN 0.407 nan 8.280 nan 0.000 0.518 344 A N 2.550 125.308 122.820 -0.103 0.000 1.970 344 A HA 0.104 4.426 4.320 0.003 0.000 0.216 344 A C 0.343 177.898 177.584 -0.048 0.000 1.170 344 A CA 0.769 52.748 52.037 -0.096 0.000 0.645 344 A CB 0.304 19.247 19.000 -0.096 0.000 0.816 344 A HN 0.488 nan 8.150 nan 0.000 0.447 345 S N -2.157 113.522 115.700 -0.035 0.000 2.565 345 S HA 0.613 5.085 4.470 0.003 0.000 0.269 345 S C -0.998 173.651 174.600 0.082 0.000 1.153 345 S CA -0.714 57.495 58.200 0.015 0.000 0.835 345 S CB 1.686 64.804 63.200 -0.136 0.000 1.122 345 S HN 0.510 nan 8.310 nan 0.000 0.462 346 Q N -0.044 119.815 119.800 0.099 0.000 2.545 346 Q HA 0.515 4.857 4.340 0.003 0.000 0.273 346 Q C -1.205 174.763 176.000 -0.052 0.000 0.975 346 Q CA -0.657 55.190 55.803 0.074 0.000 0.876 346 Q CB 1.522 30.453 28.738 0.322 0.000 1.472 346 Q HN 0.942 nan 8.270 nan 0.000 0.389 347 G N 1.323 110.098 108.800 -0.041 0.000 2.437 347 G HA2 0.325 4.286 3.960 0.003 0.000 0.319 347 G HA3 0.325 4.286 3.960 0.003 0.000 0.319 347 G C -0.699 174.277 174.900 0.127 0.000 1.158 347 G CA -0.362 44.715 45.100 -0.038 0.000 0.899 347 G HN 0.589 nan 8.290 nan 0.000 0.502 348 D N 0.243 120.768 120.400 0.208 0.000 2.368 348 D HA 0.262 4.903 4.640 0.003 0.000 0.268 348 D C 1.234 177.600 176.300 0.109 0.000 1.298 348 D CA 1.457 55.611 54.000 0.256 0.000 0.938 348 D CB 0.956 41.957 40.800 0.335 0.000 1.101 348 D HN 0.627 nan 8.370 nan 0.000 0.509 349 S N 1.624 117.368 115.700 0.072 0.000 1.276 349 S HA -0.170 4.302 4.470 0.003 0.000 0.252 349 S C 0.500 175.078 174.600 -0.037 0.000 0.687 349 S CA 0.424 58.595 58.200 -0.049 0.000 0.993 349 S CB -1.202 61.924 63.200 -0.123 0.000 1.001 349 S HN 0.569 nan 8.310 nan 0.000 0.488 353 G N 1.158 109.995 108.800 0.063 0.000 2.253 353 G HA2 0.207 4.169 3.960 0.003 0.000 0.209 353 G HA3 0.207 4.169 3.960 0.003 0.000 0.209 353 G C 0.089 175.218 174.900 0.382 0.000 0.997 353 G CA 0.729 45.947 45.100 0.197 0.000 0.640 353 G HN 2.069 nan 8.290 nan 0.000 0.496 354 T N -2.077 112.554 114.554 0.129 0.000 2.841 354 T HA 0.939 5.291 4.350 0.003 0.000 0.296 354 T C 0.218 174.858 174.700 -0.099 0.000 1.166 354 T CA 0.460 62.606 62.100 0.077 0.000 1.007 354 T CB 1.872 70.728 68.868 -0.021 0.000 1.253 354 T HN 1.690 nan 8.240 nan 0.000 0.511 355 A N 0.656 123.309 122.820 -0.278 0.000 2.951 355 A HA 0.826 5.148 4.320 0.003 0.000 0.239 355 A C 0.133 177.513 177.584 -0.341 0.000 1.623 355 A CA -1.159 50.643 52.037 -0.391 0.000 0.868 355 A CB 0.016 18.495 19.000 -0.867 0.000 1.712 355 A HN 0.887 nan 8.150 nan 0.000 0.558 356 I N 1.745 122.120 120.570 -0.325 0.000 2.329 356 I HA 0.114 4.286 4.170 0.003 0.000 0.295 356 I C -0.305 175.702 176.117 -0.184 0.000 1.109 356 I CA 0.019 61.163 61.300 -0.260 0.000 1.297 356 I CB 0.130 37.950 38.000 -0.300 0.000 1.433 356 I HN 0.410 nan 8.210 nan 0.000 0.509 357 E N 5.819 125.931 120.200 -0.147 0.000 2.180 357 E HA 0.246 4.597 4.350 0.003 0.000 0.283 357 E C -0.850 175.770 176.600 0.032 0.000 1.061 357 E CA -0.102 56.282 56.400 -0.027 0.000 0.861 357 E CB 1.889 31.524 29.700 -0.108 0.000 1.056 357 E HN 0.559 nan 8.360 nan 0.000 0.407 358 C N 2.808 122.147 119.300 0.065 0.000 2.931 358 C HA 0.255 4.716 4.460 0.003 0.000 0.370 358 C C -0.065 174.958 174.990 0.054 0.000 1.071 358 C CA -0.481 58.565 59.018 0.047 0.000 1.266 358 C CB 1.129 28.868 27.740 -0.002 0.000 1.691 358 C HN 0.695 nan 8.230 nan 0.000 0.511 359 S N 4.438 120.182 115.700 0.074 0.000 2.549 359 S HA 0.605 5.077 4.470 0.003 0.000 0.283 359 S C -0.461 174.180 174.600 0.068 0.000 1.320 359 S CA 0.027 58.282 58.200 0.091 0.000 1.058 359 S CB 0.237 63.499 63.200 0.104 0.000 0.882 359 S HN 0.620 nan 8.310 nan 0.000 0.498 360 L N 2.006 123.293 121.223 0.105 0.000 2.424 360 L HA 0.527 4.868 4.340 0.003 0.000 0.258 360 L C -0.444 176.569 176.870 0.238 0.000 0.995 360 L CA -0.737 54.165 54.840 0.104 0.000 0.821 360 L CB 2.604 44.637 42.059 -0.042 0.000 1.383 360 L HN 0.461 nan 8.230 nan 0.000 0.410 361 T N 0.593 115.274 114.554 0.213 0.000 2.807 361 T HA 0.649 5.001 4.350 0.003 0.000 0.279 361 T C -0.032 174.822 174.700 0.257 0.000 0.993 361 T CA -0.573 61.666 62.100 0.231 0.000 0.970 361 T CB 1.809 70.770 68.868 0.155 0.000 0.950 361 T HN 0.746 nan 8.240 nan 0.000 0.441 362 G N 1.250 110.214 108.800 0.273 0.000 2.453 362 G HA2 0.623 4.585 3.960 0.003 0.000 0.323 362 G HA3 0.623 4.585 3.960 0.003 0.000 0.323 362 G C -0.856 173.872 174.900 -0.287 0.000 1.198 362 G CA -0.560 44.517 45.100 -0.037 0.000 0.959 362 G HN 0.605 nan 8.290 nan 0.000 0.482 363 T N 0.870 115.140 114.554 -0.472 0.000 2.807 363 T HA 0.625 4.976 4.350 0.003 0.000 0.279 363 T C -1.165 173.196 174.700 -0.566 0.000 0.993 363 T CA 0.029 61.961 62.100 -0.281 0.000 0.970 363 T CB 0.714 69.582 68.868 -0.001 0.000 0.950 363 T HN 0.282 nan 8.240 nan 0.000 0.441 364 F N 1.332 121.237 119.950 -0.076 0.000 2.576 364 F HA 0.563 5.091 4.527 0.003 0.000 0.313 364 F C 0.248 175.748 175.800 -0.499 0.000 1.078 364 F CA -1.098 56.693 58.000 -0.349 0.000 0.921 364 F CB 2.063 40.686 39.000 -0.627 0.000 1.232 364 F HN 0.316 nan 8.300 nan 0.000 0.459 365 Q N 1.847 121.320 119.800 -0.544 0.000 2.337 365 Q HA 0.562 4.904 4.340 0.003 0.000 0.266 365 Q C -1.941 173.572 176.000 -0.812 0.000 1.023 365 Q CA -0.672 54.634 55.803 -0.829 0.000 0.829 365 Q CB 1.556 29.681 28.738 -1.021 0.000 1.306 365 Q HN 0.605 nan 8.270 nan 0.000 0.449 366 F N 3.974 123.705 119.950 -0.364 0.000 2.444 366 F HA 0.516 5.045 4.527 0.003 0.000 0.342 366 F C -0.261 175.398 175.800 -0.234 0.000 1.121 366 F CA -0.567 57.262 58.000 -0.285 0.000 0.997 366 F CB 1.140 39.972 39.000 -0.281 0.000 1.130 366 F HN 0.360 nan 8.300 nan 0.000 0.454 367 I N 4.699 125.234 120.570 -0.058 0.000 2.447 367 I HA 0.269 4.441 4.170 0.003 0.000 0.287 367 I C -1.102 174.929 176.117 -0.143 0.000 1.023 367 I CA -0.830 60.396 61.300 -0.123 0.000 1.083 367 I CB 1.829 39.737 38.000 -0.153 0.000 1.245 367 I HN 0.354 nan 8.210 nan 0.000 0.434 368 L N 7.078 128.203 121.223 -0.163 0.000 2.319 368 L HA 0.364 4.706 4.340 0.003 0.000 0.280 368 L C -0.560 176.146 176.870 -0.274 0.000 1.099 368 L CA 0.329 55.100 54.840 -0.116 0.000 0.828 368 L CB 0.028 42.057 42.059 -0.049 0.000 1.150 368 L HN 0.448 nan 8.230 nan 0.000 0.442 369 H N 5.103 124.213 119.070 0.066 0.000 2.551 369 H HA 0.345 4.903 4.556 0.003 0.000 0.321 369 H C -0.477 174.874 175.328 0.039 0.000 1.028 369 H CA -1.022 55.058 56.048 0.054 0.000 1.215 369 H CB 1.143 30.946 29.762 0.067 0.000 1.414 369 H HN 0.411 nan 8.280 nan 0.000 0.480 370 K N 2.154 122.620 120.400 0.110 0.000 2.295 370 K HA 0.012 4.333 4.320 0.003 0.000 0.270 370 K C 1.313 177.954 176.600 0.068 0.000 1.011 370 K CA -0.297 56.032 56.287 0.070 0.000 0.953 370 K CB 1.702 34.227 32.500 0.041 0.000 0.956 370 K HN 0.620 nan 8.250 nan 0.000 0.477 371 K N 1.920 122.350 120.400 0.050 0.000 2.089 371 K HA -0.232 4.090 4.320 0.003 0.000 0.210 371 K C 1.622 178.236 176.600 0.024 0.000 1.048 371 K CA 1.855 58.164 56.287 0.036 0.000 0.926 371 K CB -0.046 32.471 32.500 0.029 0.000 0.714 371 K HN 0.629 nan 8.250 nan 0.000 0.448 372 A N 0.992 123.826 122.820 0.023 0.000 2.019 372 A HA -0.136 4.186 4.320 0.003 0.000 0.219 372 A C 1.182 178.774 177.584 0.013 0.000 1.164 372 A CA 1.765 53.810 52.037 0.014 0.000 0.644 372 A CB -0.152 18.856 19.000 0.013 0.000 0.805 372 A HN 0.396 nan 8.150 nan 0.000 0.449 373 D N -0.462 119.953 120.400 0.026 0.000 2.349 373 D HA 0.135 4.777 4.640 0.003 0.000 0.214 373 D C 1.635 177.941 176.300 0.011 0.000 1.063 373 D CA 0.099 54.115 54.000 0.027 0.000 0.847 373 D CB 0.100 40.933 40.800 0.055 0.000 0.933 373 D HN 0.456 nan 8.370 nan 0.000 0.513 374 L N 0.599 121.820 121.223 -0.002 0.000 2.109 374 L HA 0.023 4.365 4.340 0.003 0.000 0.207 374 L C -1.361 175.467 176.870 -0.070 0.000 1.086 374 L CA 0.509 55.322 54.840 -0.043 0.000 0.760 374 L CB -1.703 40.333 42.059 -0.038 0.000 0.910 374 L HN -0.131 nan 8.230 nan 0.000 0.437 375 P HA 0.029 nan 4.420 nan 0.000 0.266 375 P C 0.723 177.970 177.300 -0.088 0.000 1.195 375 P CA 1.290 64.347 63.100 -0.072 0.000 0.768 375 P CB 0.513 32.182 31.700 -0.051 0.000 0.838 376 G N 0.786 109.515 108.800 -0.118 0.000 2.148 376 G HA2 -0.183 3.778 3.960 0.003 0.000 0.254 376 G HA3 -0.183 3.778 3.960 0.003 0.000 0.254 376 G C 0.228 175.042 174.900 -0.143 0.000 0.981 376 G CA 0.426 45.452 45.100 -0.124 0.000 0.670 376 G HN 0.881 nan 8.290 nan 0.000 0.528 377 T N -4.176 110.273 114.554 -0.175 0.000 2.887 377 T HA 0.735 5.087 4.350 0.003 0.000 0.292 377 T C -1.816 172.701 174.700 -0.305 0.000 1.087 377 T CA -0.987 60.992 62.100 -0.201 0.000 1.009 377 T CB 2.624 71.390 68.868 -0.170 0.000 1.203 377 T HN -0.153 nan 8.240 nan 0.000 0.518 378 P HA 0.127 nan 4.420 nan 0.000 0.225 378 P C 0.989 178.033 177.300 -0.426 0.000 1.148 378 P CA 0.717 63.497 63.100 -0.532 0.000 0.779 378 P CB -0.109 31.231 31.700 -0.600 0.000 0.780 379 L N -2.068 118.932 121.223 -0.372 0.000 2.628 379 L HA 0.262 4.604 4.340 0.003 0.000 0.229 379 L C 0.937 177.695 176.870 -0.187 0.000 1.137 379 L CA -0.638 54.011 54.840 -0.319 0.000 0.909 379 L CB -0.615 41.216 42.059 -0.379 0.000 1.137 379 L HN -0.148 nan 8.230 nan 0.000 0.470 380 A N 0.869 123.586 122.820 -0.172 0.000 2.566 380 A HA -0.059 4.263 4.320 0.003 0.000 0.245 380 A C 0.870 178.463 177.584 0.015 0.000 1.056 380 A CA 0.370 52.349 52.037 -0.098 0.000 0.757 380 A CB -0.278 18.635 19.000 -0.145 0.000 0.979 380 A HN 0.551 nan 8.150 nan 0.000 0.508 381 D N -0.157 120.260 120.400 0.028 0.000 2.737 381 D HA -0.174 4.467 4.640 0.003 0.000 0.233 381 D C -0.273 176.041 176.300 0.023 0.000 1.155 381 D CA 1.045 55.093 54.000 0.080 0.000 0.667 381 D CB -1.205 39.717 40.800 0.203 0.000 1.060 381 D HN 0.638 nan 8.370 nan 0.000 0.427 382 L N 0.703 121.889 121.223 -0.061 0.000 2.418 382 L HA 0.200 4.542 4.340 0.003 0.000 0.274 382 L C 0.891 177.660 176.870 -0.168 0.000 1.135 382 L CA 0.782 55.496 54.840 -0.210 0.000 0.870 382 L CB 0.959 42.861 42.059 -0.262 0.000 1.154 382 L HN 0.082 nan 8.230 nan 0.000 0.462 383 Q N 5.613 125.299 119.800 -0.189 0.000 2.139 383 Q HA 0.217 4.558 4.340 0.003 0.000 0.219 383 Q C -1.330 174.778 176.000 0.180 0.000 0.805 383 Q CA 0.084 55.905 55.803 0.031 0.000 1.024 383 Q CB 0.547 29.329 28.738 0.072 0.000 1.163 383 Q HN 0.769 nan 8.270 nan 0.000 0.485 384 Y N -3.049 117.316 120.300 0.109 0.000 2.705 384 Y HA 0.720 5.272 4.550 0.003 0.000 0.332 384 Y C -3.069 172.926 175.900 0.159 0.000 1.221 384 Y CA -3.149 55.055 58.100 0.173 0.000 1.059 384 Y CB 0.355 38.889 38.460 0.124 0.000 1.298 384 Y HN -0.260 nan 8.280 nan 0.000 0.459 385 P HA 0.257 nan 4.420 nan 0.000 0.282 385 P C -1.194 176.302 177.300 0.327 0.000 1.274 385 P CA 0.160 63.389 63.100 0.216 0.000 0.770 385 P CB 0.986 32.851 31.700 0.275 0.000 0.867 386 L N 5.207 126.486 121.223 0.092 0.000 2.333 386 L HA 0.558 4.900 4.340 0.003 0.000 0.280 386 L C -1.253 175.756 176.870 0.231 0.000 1.004 386 L CA -0.753 54.188 54.840 0.168 0.000 0.820 386 L CB 1.284 43.354 42.059 0.018 0.000 1.247 386 L HN 0.223 nan 8.230 nan 0.000 0.416 387 L N 4.578 125.927 121.223 0.210 0.000 2.307 387 L HA 0.598 4.940 4.340 0.003 0.000 0.284 387 L C -0.757 176.191 176.870 0.129 0.000 1.023 387 L CA -0.237 54.688 54.840 0.141 0.000 0.810 387 L CB 1.327 43.444 42.059 0.096 0.000 1.231 387 L HN 0.799 nan 8.230 nan 0.000 0.423 388 E N 3.131 123.353 120.200 0.036 0.000 2.210 388 E HA 0.456 4.807 4.350 0.003 0.000 0.266 388 E C -1.159 175.288 176.600 -0.255 0.000 0.883 388 E CA -0.540 55.710 56.400 -0.250 0.000 0.761 388 E CB 1.780 31.290 29.700 -0.317 0.000 1.156 388 E HN 0.740 nan 8.360 nan 0.000 0.412 389 T N 0.007 114.367 114.554 -0.322 0.000 2.841 389 T HA 0.145 4.497 4.350 0.003 0.000 0.276 389 T C 1.098 175.646 174.700 -0.254 0.000 1.003 389 T CA -0.578 61.385 62.100 -0.228 0.000 0.995 389 T CB 1.324 70.091 68.868 -0.168 0.000 1.260 389 T HN 0.574 nan 8.240 nan 0.000 0.581 390 Q N -0.220 119.483 119.800 -0.162 0.000 2.135 390 Q HA -0.173 4.168 4.340 0.003 0.000 0.204 390 Q C 0.541 176.453 176.000 -0.146 0.000 0.981 390 Q CA 2.021 57.743 55.803 -0.135 0.000 0.856 390 Q CB -0.095 28.597 28.738 -0.077 0.000 0.902 390 Q HN 0.683 nan 8.270 nan 0.000 0.425 391 D N -0.696 119.619 120.400 -0.141 0.000 2.469 391 D HA 0.178 4.819 4.640 0.003 0.000 0.213 391 D C -0.418 175.811 176.300 -0.119 0.000 1.135 391 D CA 0.218 54.156 54.000 -0.104 0.000 0.834 391 D CB 0.663 41.431 40.800 -0.053 0.000 1.009 391 D HN 0.283 nan 8.370 nan 0.000 0.507 392 E N -0.631 119.441 120.200 -0.213 0.000 2.429 392 E HA 0.422 4.774 4.350 0.003 0.000 0.276 392 E C -1.167 175.228 176.600 -0.343 0.000 0.953 392 E CA -0.851 55.445 56.400 -0.172 0.000 0.787 392 E CB 1.854 31.487 29.700 -0.111 0.000 1.307 392 E HN -0.113 nan 8.360 nan 0.000 0.458 393 W N 0.778 122.025 121.300 -0.089 0.000 2.606 393 W HA 0.558 5.220 4.660 0.003 0.000 0.332 393 W C -0.848 175.509 176.519 -0.269 0.000 1.052 393 W CA -0.621 56.605 57.345 -0.200 0.000 1.223 393 W CB 1.556 30.806 29.460 -0.350 0.000 1.383 393 W HN 0.109 nan 8.180 nan 0.000 0.524 394 V N 4.864 124.743 119.914 -0.059 0.000 2.443 394 V HA 0.387 4.508 4.120 0.003 0.000 0.293 394 V C -0.661 175.230 176.094 -0.339 0.000 1.021 394 V CA -0.912 61.244 62.300 -0.239 0.000 0.848 394 V CB 1.011 32.656 31.823 -0.297 0.000 0.998 394 V HN 0.257 nan 8.190 nan 0.000 0.424 395 L N 4.329 125.310 121.223 -0.403 0.000 2.325 395 L HA 0.588 4.929 4.340 0.003 0.000 0.278 395 L C -0.332 176.216 176.870 -0.536 0.000 1.023 395 L CA -0.393 54.238 54.840 -0.349 0.000 0.811 395 L CB 1.163 43.025 42.059 -0.329 0.000 1.249 395 L HN 0.596 nan 8.230 nan 0.000 0.431 396 H N 0.820 119.776 119.070 -0.189 0.000 2.595 396 H HA 0.613 5.171 4.556 0.003 0.000 0.313 396 H C 0.343 175.216 175.328 -0.758 0.000 1.023 396 H CA -0.385 55.439 56.048 -0.374 0.000 1.218 396 H CB 1.264 30.875 29.762 -0.252 0.000 1.403 396 H HN 0.764 nan 8.280 nan 0.000 0.477 397 G N 2.248 110.706 108.800 -0.569 0.000 2.425 397 G HA2 0.491 4.453 3.960 0.003 0.000 0.302 397 G HA3 0.491 4.453 3.960 0.003 0.000 0.302 397 G C -1.170 173.330 174.900 -0.667 0.000 1.159 397 G CA -0.266 44.506 45.100 -0.547 0.000 0.865 397 G HN 0.358 nan 8.290 nan 0.000 0.515 398 F N -0.944 119.041 119.950 0.058 0.000 2.629 398 F HA 0.395 4.924 4.527 0.002 0.000 0.316 398 F C 1.371 177.176 175.800 0.009 0.000 1.081 398 F CA -0.930 57.115 58.000 0.075 0.000 0.954 398 F CB 1.624 40.684 39.000 0.100 0.000 1.337 398 F HN 0.392 nan 8.300 nan 0.000 0.474 399 S N -0.658 115.159 115.700 0.195 0.000 2.387 399 S HA -0.154 4.317 4.470 0.003 0.000 0.230 399 S C -0.433 173.876 174.600 -0.485 0.000 1.035 399 S CA 1.510 59.640 58.200 -0.118 0.000 1.014 399 S CB -0.394 62.740 63.200 -0.110 0.000 0.836 399 S HN 0.427 nan 8.310 nan 0.000 0.466 400 Y N -0.990 119.405 120.300 0.157 0.000 2.338 400 Y HA 0.607 5.158 4.550 0.002 0.000 0.333 400 Y C 0.799 176.849 175.900 0.249 0.000 0.968 400 Y CA -0.748 57.449 58.100 0.162 0.000 1.123 400 Y CB 1.103 39.649 38.460 0.144 0.000 1.165 400 Y HN -0.014 nan 8.280 nan 0.000 0.452 401 A N 2.410 125.419 122.820 0.316 0.000 1.892 401 A HA -0.220 4.101 4.320 0.003 0.000 0.218 401 A C 0.981 178.780 177.584 0.358 0.000 1.188 401 A CA 2.060 54.304 52.037 0.345 0.000 0.631 401 A CB -0.242 18.880 19.000 0.204 0.000 0.822 401 A HN 0.625 nan 8.150 nan 0.000 0.447 402 N N -0.879 117.956 118.700 0.224 0.000 2.682 402 N HA 0.240 4.982 4.740 0.003 0.000 0.252 402 N C 0.132 175.703 175.510 0.100 0.000 1.081 402 N CA -0.546 52.557 53.050 0.088 0.000 0.844 402 N CB 0.629 38.936 38.487 -0.299 0.000 1.167 402 N HN 0.395 nan 8.380 nan 0.000 0.523 403 Y N 2.753 123.122 120.300 0.115 0.000 2.293 403 Y HA 0.076 4.627 4.550 0.003 0.000 0.291 403 Y C 1.222 177.100 175.900 -0.037 0.000 1.137 403 Y CA 0.789 58.903 58.100 0.024 0.000 1.202 403 Y CB -0.201 38.255 38.460 -0.006 0.000 0.990 403 Y HN 0.346 nan 8.280 nan 0.000 0.537 404 L N 0.701 121.471 121.223 -0.755 0.000 2.046 404 L HA -0.154 4.188 4.340 0.003 0.000 0.208 404 L C 2.893 179.608 176.870 -0.259 0.000 1.077 404 L CA 1.386 55.874 54.840 -0.587 0.000 0.747 404 L CB -0.829 40.952 42.059 -0.464 0.000 0.896 404 L HN 0.451 nan 8.230 nan 0.000 0.432 405 A N -0.426 122.277 122.820 -0.196 0.000 1.898 405 A HA -0.126 4.196 4.320 0.003 0.000 0.214 405 A C 2.146 179.677 177.584 -0.089 0.000 1.183 405 A CA 1.061 53.021 52.037 -0.129 0.000 0.622 405 A CB -0.273 18.647 19.000 -0.134 0.000 0.824 405 A HN 0.397 nan 8.150 nan 0.000 0.444 406 E N -0.348 119.811 120.200 -0.067 0.000 2.216 406 E HA 0.052 4.404 4.350 0.003 0.000 0.192 406 E C 1.256 177.797 176.600 -0.098 0.000 0.988 406 E CA 0.511 56.895 56.400 -0.027 0.000 0.834 406 E CB -0.045 29.710 29.700 0.091 0.000 0.772 406 E HN 0.535 nan 8.360 nan 0.000 0.479 407 L N -0.176 120.953 121.223 -0.156 0.000 2.640 407 L HA 0.225 4.567 4.340 0.003 0.000 0.230 407 L C 1.021 177.832 176.870 -0.098 0.000 1.123 407 L CA -0.038 54.695 54.840 -0.179 0.000 0.900 407 L CB -0.071 41.855 42.059 -0.222 0.000 1.146 407 L HN 0.160 nan 8.230 nan 0.000 0.484 408 G N 1.066 109.816 108.800 -0.085 0.000 2.645 408 G HA2 -0.264 3.697 3.960 0.003 0.000 0.239 408 G HA3 -0.264 3.697 3.960 0.003 0.000 0.239 408 G C -1.961 172.908 174.900 -0.051 0.000 1.331 408 G CA -0.243 44.822 45.100 -0.059 0.000 0.890 408 G HN 0.090 nan 8.290 nan 0.000 0.572 409 P HA 0.029 nan 4.420 nan 0.000 0.216 409 P C 1.126 178.421 177.300 -0.009 0.000 1.150 409 P CA 1.826 64.912 63.100 -0.024 0.000 0.837 409 P CB -0.007 31.684 31.700 -0.015 0.000 0.786 410 D N -1.518 118.880 120.400 -0.002 0.000 2.328 410 D HA 0.128 4.769 4.640 0.003 0.000 0.226 410 D C 1.724 178.048 176.300 0.040 0.000 1.066 410 D CA 0.180 54.193 54.000 0.021 0.000 0.861 410 D CB -0.484 40.327 40.800 0.019 0.000 0.912 410 D HN -0.084 nan 8.370 nan 0.000 0.521 411 A N 0.238 123.073 122.820 0.026 0.000 1.940 411 A HA -0.307 4.014 4.320 0.003 0.000 0.221 411 A C 1.999 179.711 177.584 0.212 0.000 1.190 411 A CA 1.629 53.712 52.037 0.078 0.000 0.647 411 A CB -0.555 18.438 19.000 -0.010 0.000 0.821 411 A HN 0.400 nan 8.150 nan 0.000 0.457 412 Q N -0.978 118.953 119.800 0.217 0.000 2.369 412 Q HA -0.075 4.267 4.340 0.003 0.000 0.206 412 Q C 1.311 177.490 176.000 0.299 0.000 0.963 412 Q CA 0.931 56.915 55.803 0.301 0.000 0.894 412 Q CB -0.075 28.816 28.738 0.254 0.000 0.965 412 Q HN 0.689 nan 8.270 nan 0.000 0.475 413 N N -0.114 118.715 118.700 0.216 0.000 2.428 413 N HA -0.072 4.670 4.740 0.003 0.000 0.181 413 N C 1.928 177.569 175.510 0.220 0.000 1.028 413 N CA 1.365 54.557 53.050 0.236 0.000 0.877 413 N CB -0.217 38.354 38.487 0.140 0.000 1.064 413 N HN 0.157 nan 8.380 nan 0.000 0.434 414 S N 1.163 116.927 115.700 0.107 0.000 2.423 414 S HA -0.065 4.407 4.470 0.003 0.000 0.231 414 S C 1.981 176.564 174.600 -0.028 0.000 1.014 414 S CA 0.352 58.578 58.200 0.043 0.000 0.965 414 S CB -0.412 62.786 63.200 -0.003 0.000 0.785 414 S HN 0.152 nan 8.310 nan 0.000 0.495 415 I N 1.543 122.042 120.570 -0.118 0.000 2.264 415 I HA -0.061 4.111 4.170 0.003 0.000 0.248 415 I C 1.519 177.409 176.117 -0.377 0.000 1.111 415 I CA 0.806 61.904 61.300 -0.337 0.000 1.382 415 I CB -0.805 36.811 38.000 -0.639 0.000 1.060 415 I HN 0.273 nan 8.210 nan 0.000 0.418 416 F N 0.202 120.114 119.950 -0.064 0.000 2.604 416 F HA -0.049 4.480 4.527 0.002 0.000 0.298 416 F C 2.505 178.284 175.800 -0.035 0.000 1.131 416 F CA 0.998 58.975 58.000 -0.038 0.000 1.457 416 F CB -0.839 38.167 39.000 0.010 0.000 1.095 416 F HN 0.265 nan 8.300 nan 0.000 0.574 417 S N -1.398 114.355 115.700 0.089 0.000 2.539 417 S HA 0.162 4.634 4.470 0.003 0.000 0.221 417 S C 1.080 175.671 174.600 -0.015 0.000 0.987 417 S CA -0.323 57.905 58.200 0.047 0.000 0.929 417 S CB -0.132 63.106 63.200 0.064 0.000 0.832 417 S HN 0.314 nan 8.310 nan 0.000 0.492 418 K N 1.531 121.892 120.400 -0.065 0.000 2.447 418 K HA 0.287 4.609 4.320 0.003 0.000 0.205 418 K C -0.433 176.112 176.600 -0.092 0.000 1.059 418 K CA -0.125 56.148 56.287 -0.023 0.000 1.065 418 K CB 0.990 33.507 32.500 0.029 0.000 0.885 418 K HN 0.256 nan 8.250 nan 0.000 0.545 419 S N 1.376 116.850 115.700 -0.377 0.000 2.558 419 S HA 0.104 4.576 4.470 0.003 0.000 0.288 419 S C 0.142 174.317 174.600 -0.708 0.000 1.318 419 S CA -0.144 57.545 58.200 -0.851 0.000 1.056 419 S CB 1.103 63.176 63.200 -1.879 0.000 0.853 419 S HN 0.167 nan 8.310 nan 0.000 0.505 420 S N 1.503 116.939 115.700 -0.440 0.000 2.584 420 S HA 0.298 4.769 4.470 0.003 0.000 0.280 420 S C 0.323 175.053 174.600 0.217 0.000 1.162 420 S CA -0.769 57.413 58.200 -0.030 0.000 0.951 420 S CB 0.416 63.580 63.200 -0.060 0.000 1.108 420 S HN 0.622 nan 8.310 nan 0.000 0.464 421 L N 2.816 124.276 121.223 0.395 0.000 2.156 421 L HA -0.002 4.340 4.340 0.003 0.000 0.208 421 L C 1.678 178.610 176.870 0.103 0.000 1.095 421 L CA 1.110 56.104 54.840 0.256 0.000 0.770 421 L CB -0.246 41.933 42.059 0.200 0.000 0.914 421 L HN 0.665 nan 8.230 nan 0.000 0.439 422 D N 0.197 120.643 120.400 0.075 0.000 2.097 422 D HA -0.173 4.468 4.640 0.003 0.000 0.195 422 D C 2.367 178.648 176.300 -0.032 0.000 0.989 422 D CA 1.184 55.188 54.000 0.007 0.000 0.827 422 D CB -0.216 40.587 40.800 0.006 0.000 0.966 422 D HN 0.267 nan 8.370 nan 0.000 0.456 423 L N 0.759 121.951 121.223 -0.052 0.000 2.083 423 L HA -0.152 4.190 4.340 0.003 0.000 0.209 423 L C 2.554 179.368 176.870 -0.093 0.000 1.083 423 L CA 1.078 55.845 54.840 -0.122 0.000 0.752 423 L CB -0.451 41.451 42.059 -0.262 0.000 0.899 423 L HN -0.014 nan 8.230 nan 0.000 0.433 424 A N -0.081 122.722 122.820 -0.029 0.000 1.933 424 A HA -0.219 4.102 4.320 0.003 0.000 0.218 424 A C 2.196 179.771 177.584 -0.016 0.000 1.175 424 A CA 1.617 53.661 52.037 0.011 0.000 0.628 424 A CB -0.575 18.488 19.000 0.105 0.000 0.814 424 A HN 0.332 nan 8.150 nan 0.000 0.444 425 L N -0.539 120.668 121.223 -0.028 0.000 2.109 425 L HA -0.065 4.277 4.340 0.003 0.000 0.207 425 L C 2.116 178.949 176.870 -0.063 0.000 1.086 425 L CA 1.829 56.627 54.840 -0.069 0.000 0.760 425 L CB -0.416 41.571 42.059 -0.121 0.000 0.910 425 L HN 0.149 nan 8.230 nan 0.000 0.437 426 K N -0.193 120.175 120.400 -0.053 0.000 2.063 426 K HA -0.237 4.085 4.320 0.003 0.000 0.208 426 K C 1.903 178.547 176.600 0.072 0.000 1.048 426 K CA 1.802 58.084 56.287 -0.007 0.000 0.928 426 K CB -0.579 31.896 32.500 -0.041 0.000 0.713 426 K HN 0.434 nan 8.250 nan 0.000 0.442 427 D N 0.421 120.824 120.400 0.004 0.000 2.117 427 D HA -0.093 4.549 4.640 0.003 0.000 0.197 427 D C 1.698 177.964 176.300 -0.056 0.000 0.987 427 D CA 1.404 55.392 54.000 -0.020 0.000 0.829 427 D CB 0.034 40.809 40.800 -0.042 0.000 0.961 427 D HN 0.166 nan 8.370 nan 0.000 0.460 428 A N -0.388 122.413 122.820 -0.032 0.000 1.933 428 A HA -0.097 4.224 4.320 0.003 0.000 0.218 428 A C 2.168 179.825 177.584 0.123 0.000 1.175 428 A CA 1.296 53.339 52.037 0.010 0.000 0.628 428 A CB -1.173 17.916 19.000 0.149 0.000 0.814 428 A HN 0.444 nan 8.150 nan 0.000 0.444 429 F N 0.864 120.802 119.950 -0.019 0.000 2.069 429 F HA -0.205 4.323 4.527 0.003 0.000 0.298 429 F C 2.328 178.138 175.800 0.016 0.000 1.113 429 F CA 2.070 60.059 58.000 -0.018 0.000 1.214 429 F CB -0.333 38.593 39.000 -0.123 0.000 0.978 429 F HN 0.110 nan 8.300 nan 0.000 0.474 430 R N 0.660 121.060 120.500 -0.167 0.000 2.091 430 R HA -0.105 4.236 4.340 0.003 0.000 0.238 430 R C 1.092 177.264 176.300 -0.214 0.000 1.136 430 R CA 1.231 57.189 56.100 -0.236 0.000 0.959 430 R CB -0.399 29.895 30.300 -0.009 0.000 0.856 430 R HN 0.307 nan 8.270 nan 0.000 0.437 434 H N 0.431 119.437 119.070 -0.107 0.000 2.319 434 H HA -0.146 4.412 4.556 0.003 0.000 0.299 434 H C 1.585 176.903 175.328 -0.016 0.000 1.092 434 H CA 2.260 58.285 56.048 -0.040 0.000 1.302 434 H CB -0.244 29.528 29.762 0.017 0.000 1.373 434 H HN 0.231 nan 8.280 nan 0.000 0.497 435 F N 1.329 121.314 119.950 0.057 0.000 2.095 435 F HA -0.094 4.435 4.527 0.003 0.000 0.298 435 F C 1.268 176.946 175.800 -0.203 0.000 1.104 435 F CA 0.764 58.721 58.000 -0.072 0.000 1.232 435 F CB -0.435 38.509 39.000 -0.093 0.000 0.987 435 F HN -0.010 nan 8.300 nan 0.000 0.475 439 T N -2.864 111.358 114.554 -0.554 0.000 2.954 439 T HA 0.160 4.512 4.350 0.003 0.000 0.252 439 T C 1.032 175.365 174.700 -0.612 0.000 0.983 439 T CA 0.178 61.880 62.100 -0.663 0.000 0.941 439 T CB 0.353 68.582 68.868 -1.065 0.000 1.141 439 T HN -0.127 nan 8.240 nan 0.000 0.500 440 Q N 1.232 120.705 119.800 -0.545 0.000 2.159 440 Q HA 0.351 4.692 4.340 0.003 0.000 0.217 440 Q C 0.137 176.010 176.000 -0.211 0.000 0.818 440 Q CA -0.050 55.501 55.803 -0.421 0.000 1.008 440 Q CB 0.205 28.634 28.738 -0.515 0.000 1.148 440 Q HN 0.622 nan 8.270 nan 0.000 0.491 441 N N 0.343 118.922 118.700 -0.201 0.000 2.747 441 N HA -0.175 4.567 4.740 0.003 0.000 0.249 441 N C -1.258 174.205 175.510 -0.077 0.000 1.107 441 N CA 0.364 53.340 53.050 -0.124 0.000 0.707 441 N CB -1.094 37.337 38.487 -0.092 0.000 1.054 441 N HN 0.253 nan 8.380 nan 0.000 0.555 442 L N 0.111 121.286 121.223 -0.080 0.000 2.334 442 L HA 0.494 4.836 4.340 0.003 0.000 0.275 442 L C 1.391 178.233 176.870 -0.045 0.000 1.036 442 L CA -0.637 54.181 54.840 -0.035 0.000 0.807 442 L CB 1.469 43.526 42.059 -0.002 0.000 1.231 442 L HN 0.252 nan 8.230 nan 0.000 0.438 443 T N -2.725 111.814 114.554 -0.024 0.000 2.788 443 T HA 0.053 4.404 4.350 0.003 0.000 0.287 443 T C 0.924 175.617 174.700 -0.011 0.000 1.007 443 T CA -0.401 61.687 62.100 -0.021 0.000 1.005 443 T CB 1.273 70.136 68.868 -0.009 0.000 1.012 443 T HN 0.765 nan 8.240 nan 0.000 0.530 444 E N 0.218 120.414 120.200 -0.006 0.000 2.058 444 E HA -0.221 4.130 4.350 0.003 0.000 0.194 444 E C 1.415 178.037 176.600 0.037 0.000 0.997 444 E CA 1.668 58.076 56.400 0.013 0.000 0.801 444 E CB -0.165 29.550 29.700 0.025 0.000 0.746 444 E HN 0.689 nan 8.360 nan 0.000 0.450 445 D N 0.268 120.687 120.400 0.031 0.000 2.144 445 D HA -0.144 4.497 4.640 0.003 0.000 0.199 445 D C 1.727 178.050 176.300 0.039 0.000 0.984 445 D CA 0.963 54.985 54.000 0.038 0.000 0.834 445 D CB -0.126 40.689 40.800 0.025 0.000 0.955 445 D HN 0.361 nan 8.370 nan 0.000 0.465 446 E N 0.554 120.772 120.200 0.030 0.000 2.047 446 E HA -0.076 4.276 4.350 0.003 0.000 0.191 446 E C 2.129 178.759 176.600 0.050 0.000 0.987 446 E CA 0.896 57.316 56.400 0.034 0.000 0.799 446 E CB -0.011 29.704 29.700 0.026 0.000 0.752 446 E HN 0.171 nan 8.360 nan 0.000 0.449 447 A N 0.914 123.762 122.820 0.047 0.000 1.902 447 A HA -0.143 4.179 4.320 0.003 0.000 0.217 447 A C 2.484 180.123 177.584 0.091 0.000 1.181 447 A CA 1.129 53.201 52.037 0.059 0.000 0.623 447 A CB -0.648 18.360 19.000 0.014 0.000 0.818 447 A HN 0.113 nan 8.150 nan 0.000 0.443 448 V N -0.528 119.449 119.914 0.105 0.000 2.343 448 V HA -0.212 3.910 4.120 0.003 0.000 0.247 448 V C 2.823 178.989 176.094 0.120 0.000 1.051 448 V CA 2.318 64.713 62.300 0.159 0.000 1.036 448 V CB -0.732 31.189 31.823 0.162 0.000 0.654 448 V HN 0.666 nan 8.190 nan 0.000 0.451 449 S N -0.779 114.971 115.700 0.082 0.000 2.348 449 S HA -0.109 4.362 4.470 0.003 0.000 0.221 449 S C 1.088 175.728 174.600 0.067 0.000 1.033 449 S CA 1.008 59.245 58.200 0.062 0.000 1.010 449 S CB -0.359 62.866 63.200 0.041 0.000 0.891 449 S HN 0.291 nan 8.310 nan 0.000 0.442 453 I N -1.231 119.382 120.570 0.071 0.000 4.323 453 I HA 0.631 4.803 4.170 0.003 0.000 0.328 453 I C 1.097 177.231 176.117 0.028 0.000 1.310 453 I CA 0.440 61.764 61.300 0.041 0.000 1.186 453 I CB 0.851 38.865 38.000 0.023 0.000 1.130 453 I HN 0.212 nan 8.210 nan 0.000 0.411 454 G N 1.387 110.207 108.800 0.033 0.000 4.765 454 G HA2 0.492 4.454 3.960 0.003 0.000 0.276 454 G HA3 0.492 4.454 3.960 0.003 0.000 0.276 454 G C -0.477 174.424 174.900 0.003 0.000 0.986 454 G CA 0.103 45.203 45.100 0.001 0.000 0.755 454 G HN 0.077 nan 8.290 nan 0.000 0.391 455 V N 0.806 120.736 119.914 0.026 0.000 2.709 455 V HA 0.506 4.628 4.120 0.003 0.000 0.308 455 V C -1.473 174.587 176.094 -0.056 0.000 1.062 455 V CA -0.943 61.322 62.300 -0.058 0.000 0.901 455 V CB 2.371 34.140 31.823 -0.089 0.000 1.003 455 V HN 0.084 nan 8.190 nan 0.000 0.425 456 D N 3.062 123.369 120.400 -0.155 0.000 2.278 456 D HA 0.551 5.192 4.640 0.003 0.000 0.245 456 D C -0.996 175.157 176.300 -0.244 0.000 1.052 456 D CA 0.011 53.968 54.000 -0.072 0.000 0.834 456 D CB 1.825 42.611 40.800 -0.023 0.000 1.194 456 D HN 0.239 nan 8.370 nan 0.000 0.481 457 F N 0.823 120.733 119.950 -0.066 0.000 2.427 457 F HA 0.582 5.110 4.527 0.003 0.000 0.346 457 F C 1.098 176.768 175.800 -0.217 0.000 1.120 457 F CA -0.541 57.370 58.000 -0.147 0.000 1.033 457 F CB 2.072 41.006 39.000 -0.109 0.000 1.126 457 F HN 0.229 nan 8.300 nan 0.000 0.462 458 G N 2.696 111.283 108.800 -0.355 0.000 2.685 458 G HA2 0.704 4.666 3.960 0.003 0.000 0.298 458 G HA3 0.704 4.666 3.960 0.003 0.000 0.298 458 G C -1.253 173.317 174.900 -0.551 0.000 1.277 458 G CA -0.894 43.944 45.100 -0.438 0.000 0.986 458 G HN 0.520 nan 8.290 nan 0.000 0.487 459 I N 1.238 121.688 120.570 -0.200 0.000 2.312 459 I HA 0.167 4.338 4.170 0.003 0.000 0.291 459 I C 1.364 177.551 176.117 0.117 0.000 1.031 459 I CA -0.348 60.905 61.300 -0.078 0.000 1.293 459 I CB 1.655 39.608 38.000 -0.079 0.000 1.403 459 I HN 0.505 nan 8.210 nan 0.000 0.484 460 T N 4.515 119.183 114.554 0.190 0.000 2.735 460 T HA -0.029 4.322 4.350 0.003 0.000 0.256 460 T C 0.205 175.010 174.700 0.174 0.000 1.042 460 T CA 0.778 63.069 62.100 0.319 0.000 1.147 460 T CB -0.025 69.065 68.868 0.371 0.000 0.865 460 T HN 0.701 nan 8.240 nan 0.000 0.421 461 Q N 0.168 120.030 119.800 0.104 0.000 2.479 461 Q HA 0.528 4.869 4.340 0.003 0.000 0.276 461 Q C -1.113 174.788 176.000 -0.164 0.000 0.989 461 Q CA -0.996 54.820 55.803 0.022 0.000 0.864 461 Q CB 1.551 30.370 28.738 0.135 0.000 1.444 461 Q HN 0.105 nan 8.270 nan 0.000 0.388 462 V N -0.576 119.081 119.914 -0.428 0.000 2.838 462 V HA 0.570 4.692 4.120 0.003 0.000 0.363 462 V C 0.183 175.847 176.094 -0.716 0.000 1.324 462 V CA 0.318 61.886 62.300 -1.220 0.000 1.220 462 V CB 0.405 31.276 31.823 -1.587 0.000 1.328 462 V HN 1.120 nan 8.190 nan 0.000 0.595 463 V N -4.709 115.197 119.914 -0.014 0.000 3.432 463 V HA 0.509 4.631 4.120 0.003 0.000 0.290 463 V C 0.392 176.792 176.094 0.510 0.000 1.591 463 V CA 0.457 62.995 62.300 0.396 0.000 1.069 463 V CB 0.540 32.607 31.823 0.408 0.000 0.892 463 V HN 0.367 nan 8.190 nan 0.000 0.436 464 D N 1.212 121.905 120.400 0.488 0.000 2.501 464 D HA 0.466 5.107 4.640 0.003 0.000 0.226 464 D C 1.721 178.173 176.300 0.254 0.000 1.198 464 D CA 0.964 55.178 54.000 0.358 0.000 0.830 464 D CB 1.054 42.002 40.800 0.247 0.000 1.014 464 D HN 0.658 nan 8.370 nan 0.000 0.496 465 G N 1.909 110.915 108.800 0.345 0.000 4.039 465 G HA2 -0.334 3.627 3.960 0.003 0.000 0.220 465 G HA3 -0.334 3.627 3.960 0.003 0.000 0.220 465 G C 0.569 175.269 174.900 -0.333 0.000 1.391 465 G CA -0.008 44.977 45.100 -0.191 0.000 0.920 465 G HN 0.378 nan 8.290 nan 0.000 0.599 466 N N 1.815 120.353 118.700 -0.270 0.000 2.439 466 N HA 0.373 5.115 4.740 0.003 0.000 0.243 466 N C 0.074 175.719 175.510 0.225 0.000 1.088 466 N CA -0.525 52.453 53.050 -0.120 0.000 0.940 466 N CB -0.110 38.211 38.487 -0.276 0.000 1.180 466 N HN 0.348 nan 8.380 nan 0.000 0.505 467 W N 1.783 123.141 121.300 0.097 0.000 2.093 467 W HA 0.495 5.156 4.660 0.002 0.000 0.352 467 W C 1.023 177.667 176.519 0.209 0.000 1.294 467 W CA -0.995 56.431 57.345 0.135 0.000 1.290 467 W CB 0.292 29.814 29.460 0.103 0.000 1.149 467 W HN 0.420 nan 8.180 nan 0.000 0.606 468 G N 0.170 109.211 108.800 0.403 0.000 2.617 468 G HA2 0.593 4.555 3.960 0.003 0.000 0.306 468 G HA3 0.593 4.555 3.960 0.003 0.000 0.306 468 G C -2.036 172.957 174.900 0.155 0.000 1.360 468 G CA -0.613 44.674 45.100 0.311 0.000 0.983 468 G HN 0.230 nan 8.290 nan 0.000 0.496 469 V N 3.834 123.781 119.914 0.056 0.000 2.540 469 V HA 0.521 4.643 4.120 0.003 0.000 0.302 469 V C -0.424 175.627 176.094 -0.072 0.000 1.035 469 V CA -0.946 61.331 62.300 -0.038 0.000 0.873 469 V CB 1.575 33.387 31.823 -0.017 0.000 0.992 469 V HN 0.933 nan 8.190 nan 0.000 0.428 470 H N 2.780 121.819 119.070 -0.051 0.000 2.533 470 H HA 0.880 5.438 4.556 0.003 0.000 0.343 470 H C -0.614 174.572 175.328 -0.236 0.000 1.160 470 H CA -1.095 54.836 56.048 -0.196 0.000 1.218 470 H CB 2.246 31.858 29.762 -0.249 0.000 1.566 470 H HN 0.676 nan 8.280 nan 0.000 0.522 471 A N 2.515 125.156 122.820 -0.298 0.000 2.319 471 A HA 0.511 4.833 4.320 0.003 0.000 0.310 471 A C -0.840 176.495 177.584 -0.415 0.000 1.152 471 A CA -0.709 50.959 52.037 -0.616 0.000 0.783 471 A CB 1.013 19.570 19.000 -0.739 0.000 1.184 471 A HN 0.453 nan 8.150 nan 0.000 0.474 472 V N 2.882 122.583 119.914 -0.355 0.000 2.417 472 V HA 0.618 4.739 4.120 0.003 0.000 0.291 472 V C -0.335 175.675 176.094 -0.140 0.000 1.024 472 V CA -0.573 61.613 62.300 -0.190 0.000 0.861 472 V CB 1.336 33.092 31.823 -0.111 0.000 0.985 472 V HN 0.760 nan 8.190 nan 0.000 0.436 473 V N 5.450 125.340 119.914 -0.040 0.000 2.709 473 V HA 0.593 4.715 4.120 0.003 0.000 0.308 473 V C -0.538 175.650 176.094 0.156 0.000 1.062 473 V CA -0.809 61.538 62.300 0.079 0.000 0.901 473 V CB 2.228 34.164 31.823 0.188 0.000 1.003 473 V HN 0.807 nan 8.190 nan 0.000 0.425 474 K N 4.732 125.208 120.400 0.127 0.000 2.276 474 K HA 0.339 4.661 4.320 0.003 0.000 0.283 474 K C 0.882 177.639 176.600 0.261 0.000 1.044 474 K CA -0.167 56.189 56.287 0.115 0.000 0.944 474 K CB 1.234 33.757 32.500 0.038 0.000 1.012 474 K HN 0.623 nan 8.250 nan 0.000 0.472 475 K N 1.083 121.625 120.400 0.237 0.000 2.097 475 K HA -0.122 4.199 4.320 0.003 0.000 0.206 475 K C 1.816 178.614 176.600 0.329 0.000 1.049 475 K CA 1.598 58.099 56.287 0.357 0.000 0.933 475 K CB -0.058 32.528 32.500 0.142 0.000 0.717 475 K HN 0.790 nan 8.250 nan 0.000 0.442 476 G N 1.953 110.846 108.800 0.155 0.000 2.509 476 G HA2 -0.178 3.783 3.960 0.003 0.000 0.218 476 G HA3 -0.178 3.783 3.960 0.003 0.000 0.218 476 G C 1.466 176.396 174.900 0.049 0.000 1.124 476 G CA 0.523 45.677 45.100 0.091 0.000 0.776 476 G HN 0.442 nan 8.290 nan 0.000 0.547 477 I N -3.257 117.295 120.570 -0.030 0.000 2.928 477 I HA 0.304 4.476 4.170 0.003 0.000 0.266 477 I C 0.271 176.257 176.117 -0.218 0.000 1.234 477 I CA -0.143 61.039 61.300 -0.196 0.000 1.483 477 I CB -0.118 37.656 38.000 -0.376 0.000 1.097 477 I HN -0.146 nan 8.210 nan 0.000 0.455 478 F N 2.555 122.536 119.950 0.051 0.000 2.377 478 F HA 0.429 4.958 4.527 0.003 0.000 0.328 478 F C -0.774 175.044 175.800 0.031 0.000 1.094 478 F CA -2.043 55.982 58.000 0.043 0.000 1.093 478 F CB -0.063 38.974 39.000 0.062 0.000 1.214 478 F HN -0.155 nan 8.300 nan 0.000 0.518 479 P HA 0.158 nan 4.420 nan 0.000 0.231 479 P C 0.350 177.714 177.300 0.106 0.000 1.168 479 P CA 0.817 63.993 63.100 0.125 0.000 0.779 479 P CB 0.090 31.843 31.700 0.087 0.000 0.844 480 G N 1.756 110.626 108.800 0.117 0.000 2.846 480 G HA2 -0.213 3.749 3.960 0.003 0.000 0.660 480 G HA3 -0.213 3.749 3.960 0.003 0.000 0.660 480 G C -0.142 174.761 174.900 0.005 0.000 1.464 480 G CA -0.228 44.899 45.100 0.044 0.000 0.891 480 G HN 0.705 nan 8.290 nan 0.000 0.552 481 R N 0.000 120.486 120.500 -0.024 0.000 2.786 481 R HA 0.000 4.342 4.340 0.003 0.000 0.208 481 R CA 0.000 56.074 56.100 -0.044 0.000 0.921 481 R CB 0.000 30.254 30.300 -0.076 0.000 0.687 481 R HN 0.000 nan 8.270 nan 0.000 0.535