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 2jas_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKIAIFGTVG AGKSTISAEI SKKLGYEIFK EPVEENPYFE QYYKDLKKTV DATA SEQUENCE FKMQIYMLTA RSKQLKQAKN LENIIFDRTL LEDPIFMKVN YDLNNVDQTD DATA SEQUENCE YNTYIDFYNN VVLENLXXXX XXLSFDIVIY LRVSTKTAIS RIKKRGRSEE DATA SEQUENCE LLIGEEYWET LNKNYEEFYK QNVYDFPFFV VDAELDVKTQ IELIMNKLNS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.274 176.300 -0.043 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 K N 5.246 125.675 120.400 0.047 0.000 2.339 2 K HA 0.760 5.082 4.320 0.003 0.000 0.264 2 K C -1.077 175.726 176.600 0.338 0.000 0.986 2 K CA -0.426 55.951 56.287 0.149 0.000 0.866 2 K CB 1.583 34.097 32.500 0.023 0.000 1.103 2 K HN 0.648 nan 8.250 nan 0.000 0.441 3 I N 2.253 123.049 120.570 0.376 0.000 2.404 3 I HA 0.456 4.627 4.170 0.003 0.000 0.293 3 I C -0.389 175.804 176.117 0.126 0.000 0.992 3 I CA -0.806 60.646 61.300 0.254 0.000 1.149 3 I CB 1.968 40.108 38.000 0.234 0.000 1.315 3 I HN 0.586 nan 8.210 nan 0.000 0.446 4 A N 7.279 129.945 122.820 -0.255 0.000 2.355 4 A HA 0.859 5.181 4.320 0.003 0.000 0.317 4 A C -0.847 176.681 177.584 -0.093 0.000 1.094 4 A CA -0.479 51.271 52.037 -0.478 0.000 0.764 4 A CB 1.005 19.145 19.000 -1.433 0.000 1.230 4 A HN 0.660 nan 8.150 nan 0.000 0.448 5 I N 1.959 122.562 120.570 0.055 0.000 2.406 5 I HA 0.463 4.634 4.170 0.003 0.000 0.290 5 I C -0.959 175.303 176.117 0.243 0.000 0.999 5 I CA -0.303 61.097 61.300 0.167 0.000 1.124 5 I CB 1.533 39.615 38.000 0.138 0.000 1.289 5 I HN 0.685 nan 8.210 nan 0.000 0.441 6 F N 5.680 125.716 119.950 0.143 0.000 2.540 6 F HA 0.889 5.417 4.527 0.002 0.000 0.317 6 F C -0.033 175.833 175.800 0.109 0.000 1.104 6 F CA -0.097 58.009 58.000 0.177 0.000 0.913 6 F CB 2.008 41.211 39.000 0.338 0.000 1.170 6 F HN 0.538 nan 8.300 nan 0.000 0.450 7 G N 2.359 110.674 108.800 -0.808 0.000 2.339 7 G HA2 0.307 4.269 3.960 0.003 0.000 0.302 7 G HA3 0.307 4.269 3.960 0.003 0.000 0.302 7 G C -1.262 172.837 174.900 -1.335 0.000 1.425 7 G CA -0.437 44.123 45.100 -0.900 0.000 0.899 7 G HN 0.796 nan 8.290 nan 0.000 0.619 8 T N -1.099 112.819 114.554 -1.061 0.000 2.701 8 T HA 0.434 4.786 4.350 0.003 0.000 0.303 8 T C 0.961 175.542 174.700 -0.199 0.000 1.030 8 T CA 0.136 61.873 62.100 -0.606 0.000 1.010 8 T CB 0.509 69.265 68.868 -0.186 0.000 1.007 8 T HN 1.081 nan 8.240 nan 0.000 0.532 9 V N 2.413 122.353 119.914 0.042 0.000 2.585 9 V HA 0.443 4.564 4.120 0.003 0.000 0.296 9 V C 1.698 177.712 176.094 -0.135 0.000 1.035 9 V CA 0.651 62.976 62.300 0.042 0.000 1.084 9 V CB 0.174 32.108 31.823 0.184 0.000 0.953 9 V HN 1.295 nan 8.190 nan 0.000 0.483 10 G N 3.639 112.361 108.800 -0.131 0.000 2.137 10 G HA2 -0.173 3.788 3.960 0.003 0.000 0.237 10 G HA3 -0.173 3.788 3.960 0.003 0.000 0.237 10 G C 0.761 175.593 174.900 -0.114 0.000 1.002 10 G CA 0.373 45.379 45.100 -0.156 0.000 0.702 10 G HN 1.369 nan 8.290 nan 0.000 0.515 11 A N -0.570 122.193 122.820 -0.095 0.000 2.123 11 A HA 0.564 4.886 4.320 0.003 0.000 0.214 11 A C 2.520 180.070 177.584 -0.056 0.000 1.152 11 A CA 1.979 53.968 52.037 -0.081 0.000 0.728 11 A CB -0.243 18.701 19.000 -0.093 0.000 0.814 11 A HN 2.463 nan 8.150 nan 0.000 0.464 12 G N -0.648 108.124 108.800 -0.047 0.000 2.138 12 G HA2 -0.220 3.741 3.960 0.003 0.000 0.193 12 G HA3 -0.220 3.741 3.960 0.003 0.000 0.193 12 G C 0.791 175.685 174.900 -0.009 0.000 0.998 12 G CA 0.532 45.614 45.100 -0.029 0.000 0.668 12 G HN 0.445 nan 8.290 nan 0.000 0.516 13 K N 0.815 121.213 120.400 -0.004 0.000 2.074 13 K HA -0.156 4.166 4.320 0.003 0.000 0.209 13 K C 2.892 179.505 176.600 0.022 0.000 1.048 13 K CA 2.040 58.340 56.287 0.021 0.000 0.926 13 K CB -0.254 32.262 32.500 0.027 0.000 0.713 13 K HN 0.654 nan 8.250 nan 0.000 0.444 14 S N 0.855 116.560 115.700 0.009 0.000 2.345 14 S HA -0.151 4.321 4.470 0.003 0.000 0.220 14 S C 2.292 176.890 174.600 -0.003 0.000 1.031 14 S CA 1.747 59.947 58.200 0.002 0.000 0.996 14 S CB -1.133 62.063 63.200 -0.007 0.000 0.882 14 S HN 0.400 nan 8.310 nan 0.000 0.445 15 T N 0.713 115.263 114.554 -0.008 0.000 2.803 15 T HA 0.007 4.359 4.350 0.003 0.000 0.269 15 T C 1.697 176.395 174.700 -0.003 0.000 1.052 15 T CA 1.189 63.283 62.100 -0.010 0.000 1.136 15 T CB -0.633 68.226 68.868 -0.015 0.000 0.864 15 T HN 0.270 nan 8.240 nan 0.000 0.467 16 I N 2.546 123.120 120.570 0.006 0.000 2.233 16 I HA -0.096 4.076 4.170 0.003 0.000 0.243 16 I C 2.881 179.011 176.117 0.021 0.000 1.093 16 I CA 1.275 62.586 61.300 0.018 0.000 1.380 16 I CB -0.472 37.548 38.000 0.033 0.000 1.067 16 I HN 0.380 nan 8.210 nan 0.000 0.413 17 S N 0.722 116.438 115.700 0.026 0.000 2.383 17 S HA -0.104 4.368 4.470 0.003 0.000 0.227 17 S C 2.169 176.772 174.600 0.005 0.000 1.026 17 S CA 0.812 59.030 58.200 0.029 0.000 0.981 17 S CB -0.946 62.276 63.200 0.037 0.000 0.818 17 S HN 0.371 nan 8.310 nan 0.000 0.472 18 A N 1.309 124.125 122.820 -0.007 0.000 2.121 18 A HA 0.001 4.322 4.320 0.003 0.000 0.218 18 A C 2.197 179.768 177.584 -0.022 0.000 1.154 18 A CA 0.994 53.019 52.037 -0.020 0.000 0.679 18 A CB -0.322 18.665 19.000 -0.022 0.000 0.795 18 A HN 0.393 nan 8.150 nan 0.000 0.458 19 E N 0.162 120.352 120.200 -0.016 0.000 2.030 19 E HA -0.028 4.324 4.350 0.003 0.000 0.189 19 E C 1.973 178.554 176.600 -0.032 0.000 0.974 19 E CA 0.874 57.261 56.400 -0.020 0.000 0.807 19 E CB -0.444 29.249 29.700 -0.012 0.000 0.771 19 E HN 0.679 nan 8.360 nan 0.000 0.451 20 I N 0.966 121.521 120.570 -0.025 0.000 2.248 20 I HA -0.282 3.890 4.170 0.003 0.000 0.248 20 I C 2.588 178.649 176.117 -0.094 0.000 1.107 20 I CA 1.051 62.322 61.300 -0.049 0.000 1.373 20 I CB -0.350 37.643 38.000 -0.012 0.000 1.055 20 I HN 0.004 nan 8.210 nan 0.000 0.418 21 S N 0.661 116.325 115.700 -0.060 0.000 2.368 21 S HA -0.146 4.326 4.470 0.003 0.000 0.224 21 S C 1.839 176.390 174.600 -0.080 0.000 1.029 21 S CA 1.298 59.458 58.200 -0.067 0.000 0.988 21 S CB -0.094 63.085 63.200 -0.034 0.000 0.838 21 S HN 0.346 nan 8.310 nan 0.000 0.462 22 K N 0.220 120.582 120.400 -0.063 0.000 2.589 22 K HA 0.083 4.405 4.320 0.003 0.000 0.192 22 K C 1.529 178.088 176.600 -0.068 0.000 1.029 22 K CA 0.567 56.820 56.287 -0.056 0.000 1.031 22 K CB 0.162 32.637 32.500 -0.041 0.000 0.821 22 K HN 0.297 nan 8.250 nan 0.000 0.502 23 K N -0.934 119.407 120.400 -0.098 0.000 2.504 23 K HA 0.170 4.491 4.320 0.003 0.000 0.203 23 K C 1.347 177.849 176.600 -0.163 0.000 1.350 23 K CA 0.093 56.316 56.287 -0.107 0.000 0.953 23 K CB 0.594 33.039 32.500 -0.092 0.000 1.243 23 K HN -0.008 nan 8.250 nan 0.000 0.534 24 L N -0.106 120.951 121.223 -0.277 0.000 2.575 24 L HA 0.216 4.558 4.340 0.003 0.000 0.228 24 L C 0.810 177.455 176.870 -0.374 0.000 1.075 24 L CA 0.451 55.004 54.840 -0.479 0.000 0.867 24 L CB 0.619 42.057 42.059 -1.036 0.000 1.097 24 L HN 0.414 nan 8.230 nan 0.000 0.485 25 G N -0.019 108.655 108.800 -0.210 0.000 2.182 25 G HA2 -0.301 3.661 3.960 0.003 0.000 0.248 25 G HA3 -0.301 3.661 3.960 0.003 0.000 0.248 25 G C -0.070 174.916 174.900 0.144 0.000 1.042 25 G CA -0.296 44.786 45.100 -0.030 0.000 0.775 25 G HN 0.343 nan 8.290 nan 0.000 0.501 26 Y N -0.350 119.948 120.300 -0.002 0.000 2.308 26 Y HA 0.474 5.026 4.550 0.003 0.000 0.329 26 Y C 0.930 176.808 175.900 -0.035 0.000 1.111 26 Y CA -1.138 56.965 58.100 0.005 0.000 1.179 26 Y CB 0.999 39.482 38.460 0.039 0.000 1.201 26 Y HN 0.205 nan 8.280 nan 0.000 0.483 27 E N 3.142 123.397 120.200 0.091 0.000 2.366 27 E HA 0.154 4.505 4.350 0.003 0.000 0.266 27 E C -0.925 175.561 176.600 -0.189 0.000 1.015 27 E CA 0.018 56.353 56.400 -0.109 0.000 0.906 27 E CB 0.361 29.939 29.700 -0.204 0.000 0.979 27 E HN 0.360 nan 8.360 nan 0.000 0.443 28 I N 3.985 124.400 120.570 -0.259 0.000 2.532 28 I HA 0.212 4.384 4.170 0.003 0.000 0.292 28 I C -0.219 175.559 176.117 -0.566 0.000 1.014 28 I CA -0.435 60.714 61.300 -0.252 0.000 1.340 28 I CB 0.647 38.562 38.000 -0.142 0.000 1.422 28 I HN 0.422 nan 8.210 nan 0.000 0.528 29 F N 4.639 124.388 119.950 -0.334 0.000 2.403 29 F HA 0.420 4.949 4.527 0.003 0.000 0.355 29 F C 0.283 175.848 175.800 -0.392 0.000 1.119 29 F CA -0.667 57.030 58.000 -0.505 0.000 1.007 29 F CB 1.111 39.461 39.000 -1.084 0.000 1.194 29 F HN 0.289 nan 8.300 nan 0.000 0.443 30 K N 3.048 123.412 120.400 -0.060 0.000 2.123 30 K HA 0.359 4.680 4.320 0.003 0.000 0.259 30 K C -0.355 176.259 176.600 0.025 0.000 0.960 30 K CA -0.890 55.385 56.287 -0.020 0.000 0.872 30 K CB 1.732 34.213 32.500 -0.032 0.000 1.079 30 K HN 0.596 nan 8.250 nan 0.000 0.440 31 E N 2.141 122.368 120.200 0.045 0.000 2.383 31 E HA 0.124 4.476 4.350 0.003 0.000 0.264 31 E C -2.369 174.254 176.600 0.039 0.000 1.050 31 E CA -1.843 54.595 56.400 0.063 0.000 0.896 31 E CB -0.165 29.584 29.700 0.082 0.000 0.982 31 E HN 0.198 nan 8.360 nan 0.000 0.424 32 P HA -0.052 nan 4.420 nan 0.000 0.267 32 P C -0.391 176.920 177.300 0.019 0.000 1.209 32 P CA 0.208 63.352 63.100 0.073 0.000 0.763 32 P CB 0.708 32.520 31.700 0.188 0.000 0.816 33 V N 2.286 122.133 119.914 -0.112 0.000 3.229 33 V HA -0.016 4.106 4.120 0.003 0.000 0.239 33 V C 1.838 177.726 176.094 -0.344 0.000 1.390 33 V CA 0.588 62.657 62.300 -0.386 0.000 1.231 33 V CB -0.030 31.504 31.823 -0.481 0.000 1.025 33 V HN 0.373 nan 8.190 nan 0.000 0.461 34 E N 1.166 121.260 120.200 -0.176 0.000 2.028 34 E HA -0.171 4.181 4.350 0.003 0.000 0.190 34 E C 1.770 178.331 176.600 -0.065 0.000 0.984 34 E CA 1.288 57.623 56.400 -0.110 0.000 0.800 34 E CB -0.069 29.590 29.700 -0.069 0.000 0.758 34 E HN 0.632 nan 8.360 nan 0.000 0.448 35 E N 1.076 121.263 120.200 -0.022 0.000 2.511 35 E HA -0.036 4.316 4.350 0.003 0.000 0.196 35 E C 0.371 176.969 176.600 -0.003 0.000 1.066 35 E CA -0.162 56.246 56.400 0.013 0.000 0.871 35 E CB -0.019 29.720 29.700 0.066 0.000 0.863 35 E HN -0.005 nan 8.360 nan 0.000 0.520 36 N N 1.673 120.352 118.700 -0.036 0.000 2.405 36 N HA 0.009 4.750 4.740 0.003 0.000 0.260 36 N C -1.804 173.544 175.510 -0.271 0.000 1.152 36 N CA -1.739 51.191 53.050 -0.200 0.000 0.948 36 N CB 0.955 39.454 38.487 0.019 0.000 1.111 36 N HN -0.093 nan 8.380 nan 0.000 0.485 37 P HA 0.014 nan 4.420 nan 0.000 0.245 37 P C 0.158 177.215 177.300 -0.405 0.000 1.206 37 P CA 0.806 63.625 63.100 -0.469 0.000 0.781 37 P CB 0.032 31.353 31.700 -0.631 0.000 0.994 38 Y N -3.010 117.211 120.300 -0.131 0.000 2.457 38 Y HA 0.189 4.741 4.550 0.003 0.000 0.263 38 Y C 2.021 177.963 175.900 0.070 0.000 1.164 38 Y CA -0.538 57.539 58.100 -0.039 0.000 1.274 38 Y CB -0.304 38.106 38.460 -0.083 0.000 1.097 38 Y HN -0.183 nan 8.280 nan 0.000 0.523 39 F N 1.576 121.572 119.950 0.076 0.000 2.113 39 F HA -0.174 4.354 4.527 0.003 0.000 0.297 39 F C 2.355 178.294 175.800 0.231 0.000 1.103 39 F CA 1.919 60.006 58.000 0.145 0.000 1.248 39 F CB -0.047 39.021 39.000 0.113 0.000 0.999 39 F HN 0.074 nan 8.300 nan 0.000 0.475 40 E N -0.170 120.193 120.200 0.271 0.000 2.051 40 E HA -0.269 4.083 4.350 0.003 0.000 0.192 40 E C 2.069 178.736 176.600 0.111 0.000 0.991 40 E CA 1.733 58.240 56.400 0.178 0.000 0.799 40 E CB -0.195 29.593 29.700 0.148 0.000 0.748 40 E HN 0.559 nan 8.360 nan 0.000 0.449 41 Q N -0.946 118.922 119.800 0.114 0.000 2.167 41 Q HA -0.171 4.170 4.340 0.003 0.000 0.202 41 Q C 1.844 177.865 176.000 0.035 0.000 0.970 41 Q CA 1.300 57.151 55.803 0.080 0.000 0.855 41 Q CB -0.269 28.539 28.738 0.116 0.000 0.911 41 Q HN 0.408 nan 8.270 nan 0.000 0.438 42 Y N -0.067 120.159 120.300 -0.123 0.000 2.165 42 Y HA -0.292 4.259 4.550 0.002 0.000 0.286 42 Y C 1.343 177.006 175.900 -0.395 0.000 1.155 42 Y CA 1.617 59.540 58.100 -0.296 0.000 1.164 42 Y CB -0.190 37.997 38.460 -0.454 0.000 0.978 42 Y HN 0.097 nan 8.280 nan 0.000 0.513 43 Y N -0.278 119.845 120.300 -0.295 0.000 2.519 43 Y HA -0.000 4.551 4.550 0.003 0.000 0.287 43 Y C 2.191 177.921 175.900 -0.283 0.000 1.128 43 Y CA 0.796 58.659 58.100 -0.394 0.000 1.282 43 Y CB -0.001 38.286 38.460 -0.288 0.000 1.027 43 Y HN 0.007 nan 8.280 nan 0.000 0.551 44 K N -0.637 119.726 120.400 -0.060 0.000 2.167 44 K HA -0.076 4.246 4.320 0.003 0.000 0.203 44 K C 0.017 176.557 176.600 -0.100 0.000 1.052 44 K CA 1.112 57.365 56.287 -0.057 0.000 0.956 44 K CB 0.333 32.823 32.500 -0.017 0.000 0.735 44 K HN -0.000 nan 8.250 nan 0.000 0.451 45 D N -0.118 120.195 120.400 -0.144 0.000 2.411 45 D HA 0.089 4.730 4.640 0.003 0.000 0.239 45 D C 0.620 176.791 176.300 -0.215 0.000 1.307 45 D CA -0.111 53.803 54.000 -0.144 0.000 0.930 45 D CB 0.405 41.160 40.800 -0.074 0.000 1.395 45 D HN -0.122 nan 8.370 nan 0.000 0.536 46 L N 2.339 123.360 121.223 -0.336 0.000 1.971 46 L HA -0.199 4.143 4.340 0.003 0.000 0.215 46 L C 2.504 179.278 176.870 -0.158 0.000 1.072 46 L CA 1.304 55.887 54.840 -0.428 0.000 0.758 46 L CB -0.351 41.439 42.059 -0.448 0.000 0.889 46 L HN 0.246 nan 8.230 nan 0.000 0.433 47 K N 0.316 120.658 120.400 -0.096 0.000 2.052 47 K HA -0.275 4.046 4.320 0.003 0.000 0.215 47 K C 2.135 178.738 176.600 0.005 0.000 1.053 47 K CA 1.985 58.259 56.287 -0.023 0.000 0.934 47 K CB -0.263 32.223 32.500 -0.024 0.000 0.717 47 K HN 0.287 nan 8.250 nan 0.000 0.450 48 K N -0.312 120.079 120.400 -0.015 0.000 2.211 48 K HA -0.056 4.265 4.320 0.003 0.000 0.203 48 K C 1.823 178.429 176.600 0.010 0.000 1.050 48 K CA 1.449 57.735 56.287 -0.002 0.000 0.945 48 K CB 0.157 32.652 32.500 -0.008 0.000 0.732 48 K HN 0.179 nan 8.250 nan 0.000 0.451 49 T N -0.027 114.538 114.554 0.018 0.000 3.000 49 T HA 0.024 4.376 4.350 0.003 0.000 0.248 49 T C 1.896 176.654 174.700 0.096 0.000 1.034 49 T CA 0.047 62.170 62.100 0.039 0.000 1.060 49 T CB 0.175 69.100 68.868 0.095 0.000 0.983 49 T HN -0.129 nan 8.240 nan 0.000 0.482 50 V N 1.460 121.470 119.914 0.161 0.000 2.277 50 V HA -0.263 3.858 4.120 0.003 0.000 0.253 50 V C 1.983 178.102 176.094 0.042 0.000 1.067 50 V CA 1.993 64.405 62.300 0.188 0.000 1.047 50 V CB -0.783 31.133 31.823 0.156 0.000 0.649 50 V HN 0.392 nan 8.190 nan 0.000 0.447 51 F N 0.322 120.248 119.950 -0.040 0.000 2.113 51 F HA -0.105 4.423 4.527 0.002 0.000 0.297 51 F C 2.464 178.205 175.800 -0.099 0.000 1.103 51 F CA 1.857 59.823 58.000 -0.057 0.000 1.248 51 F CB -0.235 38.742 39.000 -0.039 0.000 0.999 51 F HN 0.000 nan 8.300 nan 0.000 0.475 52 K N -0.627 119.773 120.400 0.001 0.000 2.044 52 K HA -0.285 4.036 4.320 0.003 0.000 0.210 52 K C 1.964 178.379 176.600 -0.309 0.000 1.049 52 K CA 2.022 58.135 56.287 -0.291 0.000 0.927 52 K CB -0.408 31.639 32.500 -0.755 0.000 0.713 52 K HN 0.204 nan 8.250 nan 0.000 0.443 53 M N 1.319 120.764 119.600 -0.258 0.000 2.080 53 M HA -0.213 4.269 4.480 0.003 0.000 0.260 53 M C 1.965 178.256 176.300 -0.015 0.000 1.068 53 M CA 1.726 56.954 55.300 -0.120 0.000 1.109 53 M CB -0.126 32.305 32.600 -0.282 0.000 1.342 53 M HN 0.015 nan 8.290 nan 0.000 0.405 54 Q N 0.008 119.763 119.800 -0.075 0.000 2.050 54 Q HA -0.110 4.231 4.340 0.003 0.000 0.202 54 Q C 2.339 178.412 176.000 0.121 0.000 0.980 54 Q CA 2.054 57.850 55.803 -0.011 0.000 0.840 54 Q CB -0.775 27.863 28.738 -0.165 0.000 0.898 54 Q HN 0.629 nan 8.270 nan 0.000 0.424 55 I N -0.108 120.525 120.570 0.105 0.000 2.208 55 I HA -0.311 3.860 4.170 0.003 0.000 0.245 55 I C 2.322 178.546 176.117 0.178 0.000 1.097 55 I CA 1.368 62.751 61.300 0.140 0.000 1.363 55 I CB -0.349 37.720 38.000 0.116 0.000 1.051 55 I HN 0.141 nan 8.210 nan 0.000 0.413 56 Y N 0.993 121.362 120.300 0.115 0.000 2.200 56 Y HA -0.242 4.310 4.550 0.003 0.000 0.290 56 Y C 2.572 178.547 175.900 0.126 0.000 1.137 56 Y CA 1.586 59.789 58.100 0.171 0.000 1.163 56 Y CB -0.007 38.642 38.460 0.316 0.000 0.988 56 Y HN 0.007 nan 8.280 nan 0.000 0.518 57 M N -0.402 119.266 119.600 0.113 0.000 2.132 57 M HA -0.169 4.312 4.480 0.003 0.000 0.263 57 M C 2.218 178.525 176.300 0.012 0.000 1.065 57 M CA 1.443 56.762 55.300 0.031 0.000 1.122 57 M CB -1.152 31.494 32.600 0.076 0.000 1.365 57 M HN 0.362 nan 8.290 nan 0.000 0.411 58 L N -0.402 120.873 121.223 0.086 0.000 2.127 58 L HA -0.198 4.143 4.340 0.003 0.000 0.211 58 L C 2.458 179.345 176.870 0.028 0.000 1.089 58 L CA 1.208 56.113 54.840 0.108 0.000 0.757 58 L CB -1.148 41.031 42.059 0.200 0.000 0.899 58 L HN 0.321 nan 8.230 nan 0.000 0.434 59 T N -0.190 114.348 114.554 -0.028 0.000 2.737 59 T HA -0.146 4.206 4.350 0.003 0.000 0.265 59 T C 2.089 176.714 174.700 -0.125 0.000 1.038 59 T CA 1.260 63.315 62.100 -0.074 0.000 1.144 59 T CB -0.282 68.525 68.868 -0.103 0.000 0.866 59 T HN 0.441 nan 8.240 nan 0.000 0.434 60 A N 2.548 125.233 122.820 -0.224 0.000 1.883 60 A HA -0.161 4.160 4.320 0.003 0.000 0.217 60 A C 2.420 179.979 177.584 -0.041 0.000 1.186 60 A CA 1.238 53.169 52.037 -0.176 0.000 0.624 60 A CB -0.407 18.451 19.000 -0.237 0.000 0.822 60 A HN 0.312 nan 8.150 nan 0.000 0.444 61 R N 0.005 120.509 120.500 0.007 0.000 2.081 61 R HA -0.107 4.234 4.340 0.003 0.000 0.235 61 R C 2.537 178.851 176.300 0.023 0.000 1.131 61 R CA 1.547 57.688 56.100 0.068 0.000 0.960 61 R CB -1.415 28.945 30.300 0.100 0.000 0.856 61 R HN 0.614 nan 8.270 nan 0.000 0.436 62 S N 1.169 116.863 115.700 -0.010 0.000 2.370 62 S HA -0.162 4.310 4.470 0.003 0.000 0.226 62 S C 1.865 176.441 174.600 -0.040 0.000 1.033 62 S CA 1.371 59.551 58.200 -0.035 0.000 1.011 62 S CB 0.021 63.201 63.200 -0.033 0.000 0.852 62 S HN 0.291 nan 8.310 nan 0.000 0.457 63 K N 0.396 120.775 120.400 -0.035 0.000 2.057 63 K HA -0.070 4.252 4.320 0.003 0.000 0.207 63 K C 2.637 179.208 176.600 -0.047 0.000 1.049 63 K CA 1.779 58.045 56.287 -0.034 0.000 0.931 63 K CB -0.189 32.294 32.500 -0.028 0.000 0.714 63 K HN 0.546 nan 8.250 nan 0.000 0.440 64 Q N 0.270 120.046 119.800 -0.040 0.000 2.230 64 Q HA -0.103 4.238 4.340 0.003 0.000 0.202 64 Q C 2.039 177.978 176.000 -0.102 0.000 0.963 64 Q CA 0.632 56.377 55.803 -0.095 0.000 0.866 64 Q CB -0.022 28.741 28.738 0.041 0.000 0.931 64 Q HN 0.173 nan 8.270 nan 0.000 0.452 65 L N 1.194 122.372 121.223 -0.075 0.000 2.131 65 L HA -0.176 4.166 4.340 0.003 0.000 0.210 65 L C 1.859 178.652 176.870 -0.128 0.000 1.092 65 L CA 1.779 56.542 54.840 -0.128 0.000 0.759 65 L CB -0.112 41.877 42.059 -0.117 0.000 0.903 65 L HN -0.011 nan 8.230 nan 0.000 0.435 66 K N -0.687 119.654 120.400 -0.099 0.000 1.991 66 K HA -0.160 4.162 4.320 0.003 0.000 0.207 66 K C 1.984 178.536 176.600 -0.080 0.000 1.045 66 K CA 1.699 57.938 56.287 -0.080 0.000 0.937 66 K CB -0.198 32.269 32.500 -0.054 0.000 0.720 66 K HN 0.591 nan 8.250 nan 0.000 0.438 67 Q N 0.054 119.800 119.800 -0.090 0.000 2.369 67 Q HA 0.025 4.367 4.340 0.003 0.000 0.206 67 Q C 1.765 177.720 176.000 -0.076 0.000 0.963 67 Q CA 1.068 56.838 55.803 -0.056 0.000 0.894 67 Q CB -0.011 28.724 28.738 -0.004 0.000 0.965 67 Q HN 0.168 nan 8.270 nan 0.000 0.475 68 A N 1.971 124.675 122.820 -0.193 0.000 1.930 68 A HA -0.063 4.258 4.320 0.003 0.000 0.215 68 A C 2.026 179.580 177.584 -0.051 0.000 1.176 68 A CA 0.926 52.886 52.037 -0.128 0.000 0.632 68 A CB -0.218 18.708 19.000 -0.124 0.000 0.819 68 A HN 0.232 nan 8.150 nan 0.000 0.445 69 K N -0.216 120.127 120.400 -0.096 0.000 2.152 69 K HA -0.183 4.138 4.320 0.003 0.000 0.206 69 K C 1.562 178.131 176.600 -0.051 0.000 1.048 69 K CA 1.603 57.834 56.287 -0.092 0.000 0.933 69 K CB -0.234 32.205 32.500 -0.102 0.000 0.721 69 K HN 0.447 nan 8.250 nan 0.000 0.447 70 N N 0.243 118.929 118.700 -0.023 0.000 2.244 70 N HA -0.039 4.703 4.740 0.003 0.000 0.183 70 N C 0.122 175.639 175.510 0.012 0.000 1.016 70 N CA 0.615 53.664 53.050 -0.002 0.000 0.866 70 N CB 0.140 38.635 38.487 0.014 0.000 0.980 70 N HN 0.026 nan 8.380 nan 0.000 0.430 71 L N 0.375 121.620 121.223 0.037 0.000 2.312 71 L HA 0.174 4.516 4.340 0.003 0.000 0.281 71 L C 1.394 178.266 176.870 0.004 0.000 1.070 71 L CA -0.171 54.697 54.840 0.047 0.000 0.805 71 L CB 1.671 43.804 42.059 0.124 0.000 1.174 71 L HN 0.113 nan 8.230 nan 0.000 0.434 72 E N 1.602 121.785 120.200 -0.029 0.000 2.112 72 E HA -0.010 4.342 4.350 0.003 0.000 0.190 72 E C -0.053 176.468 176.600 -0.131 0.000 0.979 72 E CA 0.567 56.925 56.400 -0.069 0.000 0.814 72 E CB 0.476 30.138 29.700 -0.063 0.000 0.762 72 E HN 0.519 nan 8.360 nan 0.000 0.460 73 N N 0.896 119.477 118.700 -0.198 0.000 2.479 73 N HA 0.283 5.024 4.740 0.003 0.000 0.261 73 N C -0.902 174.449 175.510 -0.264 0.000 0.979 73 N CA -0.231 52.533 53.050 -0.477 0.000 0.930 73 N CB 1.449 39.342 38.487 -0.989 0.000 1.172 73 N HN 0.113 nan 8.380 nan 0.000 0.499 74 I N -1.072 119.459 120.570 -0.064 0.000 2.619 74 I HA 0.606 4.778 4.170 0.003 0.000 0.292 74 I C -0.741 175.594 176.117 0.363 0.000 1.100 74 I CA -0.961 60.483 61.300 0.240 0.000 1.043 74 I CB 1.883 40.156 38.000 0.454 0.000 1.239 74 I HN 0.153 nan 8.210 nan 0.000 0.420 75 I N 5.078 125.864 120.570 0.359 0.000 2.330 75 I HA 0.397 4.569 4.170 0.003 0.000 0.289 75 I C -1.030 175.288 176.117 0.333 0.000 1.001 75 I CA -0.252 61.249 61.300 0.335 0.000 1.193 75 I CB 1.080 39.214 38.000 0.222 0.000 1.345 75 I HN 0.424 nan 8.210 nan 0.000 0.461 76 F N 4.429 124.522 119.950 0.238 0.000 2.420 76 F HA 0.269 4.797 4.527 0.003 0.000 0.342 76 F C 0.486 176.352 175.800 0.109 0.000 1.113 76 F CA -0.473 57.659 58.000 0.219 0.000 1.059 76 F CB 1.145 40.309 39.000 0.274 0.000 1.128 76 F HN 0.377 nan 8.300 nan 0.000 0.475 77 D N 5.209 125.718 120.400 0.181 0.000 2.396 77 D HA 0.278 4.920 4.640 0.003 0.000 0.225 77 D C -0.154 176.275 176.300 0.215 0.000 1.121 77 D CA -0.128 53.965 54.000 0.154 0.000 0.853 77 D CB 0.411 41.259 40.800 0.080 0.000 1.043 77 D HN 0.687 nan 8.370 nan 0.000 0.500 78 R N 1.722 122.358 120.500 0.226 0.000 1.082 78 R HA -0.189 4.152 4.340 0.003 0.000 0.424 78 R C -0.621 175.883 176.300 0.341 0.000 1.359 78 R CA 0.933 57.195 56.100 0.270 0.000 1.252 78 R CB -1.252 29.204 30.300 0.259 0.000 3.555 78 R HN 0.550 nan 8.270 nan 0.000 0.502 79 T N 1.204 115.929 114.554 0.285 0.000 2.924 79 T HA 0.561 4.913 4.350 0.003 0.000 0.301 79 T C 1.449 176.310 174.700 0.269 0.000 1.120 79 T CA -0.124 62.125 62.100 0.248 0.000 0.940 79 T CB 0.469 69.434 68.868 0.162 0.000 1.591 79 T HN 0.528 nan 8.240 nan 0.000 0.578 80 L N -0.833 120.526 121.223 0.227 0.000 2.515 80 L HA 0.395 4.737 4.340 0.003 0.000 0.223 80 L C 1.858 178.880 176.870 0.253 0.000 1.079 80 L CA 0.180 55.135 54.840 0.192 0.000 0.857 80 L CB -0.347 41.761 42.059 0.082 0.000 1.050 80 L HN 0.423 nan 8.230 nan 0.000 0.476 81 L N -0.086 121.310 121.223 0.288 0.000 2.653 81 L HA 0.148 4.490 4.340 0.003 0.000 0.231 81 L C 1.327 178.408 176.870 0.352 0.000 1.153 81 L CA 0.263 55.304 54.840 0.335 0.000 0.933 81 L CB -0.068 42.053 42.059 0.103 0.000 1.175 81 L HN 0.230 nan 8.230 nan 0.000 0.473 82 E N -0.522 119.829 120.200 0.251 0.000 2.476 82 E HA -0.038 4.314 4.350 0.003 0.000 0.199 82 E C 0.852 177.549 176.600 0.163 0.000 1.021 82 E CA -0.162 56.279 56.400 0.068 0.000 0.907 82 E CB 0.418 30.187 29.700 0.116 0.000 0.974 82 E HN 0.374 nan 8.360 nan 0.000 0.489 83 D N 1.298 121.852 120.400 0.257 0.000 2.117 83 D HA -0.087 4.554 4.640 0.003 0.000 0.198 83 D C -0.963 175.473 176.300 0.226 0.000 0.982 83 D CA 0.961 55.149 54.000 0.313 0.000 0.828 83 D CB -1.123 39.863 40.800 0.311 0.000 0.967 83 D HN 0.165 nan 8.370 nan 0.000 0.464 84 P HA -0.072 nan 4.420 nan 0.000 0.224 84 P C 1.558 178.877 177.300 0.031 0.000 1.142 84 P CA 0.625 63.756 63.100 0.052 0.000 0.778 84 P CB -0.077 31.541 31.700 -0.138 0.000 0.764 85 I N -2.211 118.332 120.570 -0.044 0.000 2.202 85 I HA -0.228 3.944 4.170 0.003 0.000 0.242 85 I C 1.852 177.826 176.117 -0.240 0.000 1.091 85 I CA 1.480 62.633 61.300 -0.246 0.000 1.368 85 I CB -0.582 37.019 38.000 -0.664 0.000 1.058 85 I HN -0.111 nan 8.210 nan 0.000 0.410 86 F N -0.308 119.610 119.950 -0.054 0.000 2.293 86 F HA -0.204 4.325 4.527 0.003 0.000 0.300 86 F C 2.410 178.195 175.800 -0.024 0.000 1.086 86 F CA 1.002 59.000 58.000 -0.004 0.000 1.375 86 F CB -0.415 38.616 39.000 0.052 0.000 1.045 86 F HN 0.075 nan 8.300 nan 0.000 0.516 87 M N 0.471 120.107 119.600 0.060 0.000 2.193 87 M HA -0.081 4.400 4.480 0.003 0.000 0.265 87 M C 2.068 178.452 176.300 0.140 0.000 1.071 87 M CA 1.683 56.950 55.300 -0.055 0.000 1.140 87 M CB -0.370 31.948 32.600 -0.471 0.000 1.369 87 M HN -0.075 nan 8.290 nan 0.000 0.423 88 K N -0.962 119.536 120.400 0.163 0.000 2.148 88 K HA -0.068 4.254 4.320 0.003 0.000 0.204 88 K C 1.605 178.243 176.600 0.063 0.000 1.050 88 K CA 1.161 57.562 56.287 0.189 0.000 0.942 88 K CB -0.045 32.545 32.500 0.150 0.000 0.724 88 K HN 0.230 nan 8.250 nan 0.000 0.446 89 V N 1.882 121.782 119.914 -0.023 0.000 2.295 89 V HA -0.267 3.855 4.120 0.003 0.000 0.246 89 V C 1.891 177.947 176.094 -0.064 0.000 1.049 89 V CA 1.785 64.014 62.300 -0.117 0.000 1.024 89 V CB -0.496 31.160 31.823 -0.280 0.000 0.648 89 V HN 0.425 nan 8.190 nan 0.000 0.447 90 N N -0.900 117.821 118.700 0.036 0.000 2.244 90 N HA -0.184 4.558 4.740 0.003 0.000 0.183 90 N C 1.797 177.348 175.510 0.068 0.000 1.016 90 N CA 1.504 54.600 53.050 0.078 0.000 0.866 90 N CB -0.206 38.362 38.487 0.136 0.000 0.980 90 N HN 0.647 nan 8.380 nan 0.000 0.430 91 Y N 1.973 122.242 120.300 -0.052 0.000 2.337 91 Y HA -0.062 4.488 4.550 0.001 0.000 0.293 91 Y C 1.571 177.377 175.900 -0.156 0.000 1.123 91 Y CA 1.127 59.147 58.100 -0.134 0.000 1.201 91 Y CB -0.057 38.184 38.460 -0.364 0.000 1.011 91 Y HN -0.084 nan 8.280 nan 0.000 0.545 92 D N 0.129 120.410 120.400 -0.200 0.000 2.183 92 D HA -0.092 4.550 4.640 0.003 0.000 0.203 92 D C 1.686 177.854 176.300 -0.220 0.000 0.969 92 D CA 1.276 55.130 54.000 -0.244 0.000 0.842 92 D CB -0.166 40.558 40.800 -0.127 0.000 0.957 92 D HN 0.386 nan 8.370 nan 0.000 0.484 93 L N 0.305 121.434 121.223 -0.156 0.000 2.612 93 L HA 0.068 4.410 4.340 0.003 0.000 0.230 93 L C -0.312 176.487 176.870 -0.118 0.000 1.140 93 L CA -0.093 54.678 54.840 -0.114 0.000 0.896 93 L CB -0.425 41.596 42.059 -0.063 0.000 1.065 93 L HN -0.085 nan 8.230 nan 0.000 0.447 94 N N 0.512 119.105 118.700 -0.179 0.000 2.738 94 N HA -0.208 4.534 4.740 0.003 0.000 0.249 94 N C 0.322 175.794 175.510 -0.063 0.000 1.047 94 N CA 0.588 53.546 53.050 -0.154 0.000 0.707 94 N CB -1.619 36.780 38.487 -0.146 0.000 0.937 94 N HN 0.317 nan 8.380 nan 0.000 0.545 95 N N -0.692 117.994 118.700 -0.024 0.000 2.299 95 N HA 0.134 4.875 4.740 0.003 0.000 0.187 95 N C -0.281 175.272 175.510 0.072 0.000 1.099 95 N CA 0.415 53.473 53.050 0.012 0.000 0.867 95 N CB 1.083 39.575 38.487 0.009 0.000 0.974 95 N HN 0.164 nan 8.380 nan 0.000 0.477 96 V N 1.936 121.924 119.914 0.123 0.000 2.686 96 V HA 0.141 4.263 4.120 0.003 0.000 0.306 96 V C -0.700 175.561 176.094 0.279 0.000 1.065 96 V CA -1.248 61.188 62.300 0.228 0.000 0.894 96 V CB 2.270 34.284 31.823 0.318 0.000 1.004 96 V HN 0.095 nan 8.190 nan 0.000 0.424 97 D N 2.912 123.453 120.400 0.235 0.000 2.384 97 D HA 0.057 4.698 4.640 0.003 0.000 0.244 97 D C 1.044 177.564 176.300 0.368 0.000 1.251 97 D CA -0.334 53.810 54.000 0.239 0.000 0.961 97 D CB 0.686 41.570 40.800 0.139 0.000 1.116 97 D HN 0.415 nan 8.370 nan 0.000 0.484 98 Q N -0.095 119.912 119.800 0.345 0.000 2.061 98 Q HA -0.161 4.180 4.340 0.003 0.000 0.204 98 Q C 1.712 177.832 176.000 0.201 0.000 0.984 98 Q CA 2.051 58.030 55.803 0.293 0.000 0.846 98 Q CB -0.645 28.228 28.738 0.225 0.000 0.902 98 Q HN 0.702 nan 8.270 nan 0.000 0.421 99 T N 1.770 116.422 114.554 0.164 0.000 2.595 99 T HA -0.156 4.196 4.350 0.003 0.000 0.264 99 T C 1.310 176.104 174.700 0.157 0.000 1.058 99 T CA 1.640 63.817 62.100 0.127 0.000 1.166 99 T CB -0.479 68.440 68.868 0.085 0.000 0.863 99 T HN 0.351 nan 8.240 nan 0.000 0.415 100 D N 0.002 120.513 120.400 0.185 0.000 2.158 100 D HA -0.102 4.540 4.640 0.003 0.000 0.197 100 D C 1.675 178.211 176.300 0.393 0.000 0.995 100 D CA 0.951 55.116 54.000 0.276 0.000 0.846 100 D CB -0.496 40.480 40.800 0.292 0.000 0.941 100 D HN 0.471 nan 8.370 nan 0.000 0.456 101 Y N 1.574 121.967 120.300 0.155 0.000 2.145 101 Y HA -0.194 4.358 4.550 0.002 0.000 0.286 101 Y C 1.960 177.893 175.900 0.056 0.000 1.145 101 Y CA 1.655 59.767 58.100 0.019 0.000 1.148 101 Y CB -0.301 37.937 38.460 -0.371 0.000 0.981 101 Y HN -0.065 nan 8.280 nan 0.000 0.507 102 N N -0.735 118.001 118.700 0.061 0.000 2.166 102 N HA -0.169 4.573 4.740 0.003 0.000 0.186 102 N C 1.525 177.058 175.510 0.038 0.000 1.019 102 N CA 1.839 54.895 53.050 0.009 0.000 0.856 102 N CB -0.118 38.415 38.487 0.076 0.000 0.993 102 N HN 0.414 nan 8.380 nan 0.000 0.426 103 T N 0.092 114.723 114.554 0.127 0.000 2.643 103 T HA -0.170 4.182 4.350 0.003 0.000 0.264 103 T C 1.604 176.446 174.700 0.237 0.000 1.045 103 T CA 1.337 63.547 62.100 0.184 0.000 1.155 103 T CB -0.680 68.318 68.868 0.218 0.000 0.863 103 T HN 0.360 nan 8.240 nan 0.000 0.420 104 Y N 1.765 122.152 120.300 0.145 0.000 2.114 104 Y HA -0.198 4.353 4.550 0.002 0.000 0.282 104 Y C 2.071 178.016 175.900 0.075 0.000 1.165 104 Y CA 1.263 59.389 58.100 0.042 0.000 1.148 104 Y CB -0.386 37.936 38.460 -0.229 0.000 0.972 104 Y HN 0.112 nan 8.280 nan 0.000 0.504 105 I N 0.180 120.698 120.570 -0.086 0.000 2.315 105 I HA -0.234 3.938 4.170 0.003 0.000 0.248 105 I C 2.074 178.163 176.117 -0.048 0.000 1.117 105 I CA 1.753 62.957 61.300 -0.161 0.000 1.404 105 I CB -1.372 36.452 38.000 -0.294 0.000 1.071 105 I HN 0.297 nan 8.210 nan 0.000 0.419 106 D N 0.579 120.982 120.400 0.004 0.000 2.178 106 D HA -0.231 4.411 4.640 0.003 0.000 0.202 106 D C 2.093 178.426 176.300 0.055 0.000 0.974 106 D CA 0.908 54.927 54.000 0.033 0.000 0.841 106 D CB -0.086 40.745 40.800 0.052 0.000 0.953 106 D HN 0.272 nan 8.370 nan 0.000 0.478 107 F N -0.345 119.567 119.950 -0.064 0.000 2.098 107 F HA -0.124 4.405 4.527 0.002 0.000 0.294 107 F C 2.059 177.789 175.800 -0.116 0.000 1.107 107 F CA 1.070 59.025 58.000 -0.076 0.000 1.234 107 F CB -0.830 38.134 39.000 -0.060 0.000 1.002 107 F HN -0.042 nan 8.300 nan 0.000 0.472 108 Y N 1.578 121.635 120.300 -0.405 0.000 2.207 108 Y HA -0.286 4.265 4.550 0.003 0.000 0.287 108 Y C 2.228 177.916 175.900 -0.354 0.000 1.156 108 Y CA 2.145 59.945 58.100 -0.499 0.000 1.182 108 Y CB -0.552 37.640 38.460 -0.446 0.000 0.979 108 Y HN 0.132 nan 8.280 nan 0.000 0.521 109 N N -0.026 118.628 118.700 -0.076 0.000 2.109 109 N HA -0.165 4.576 4.740 0.003 0.000 0.188 109 N C 1.344 176.761 175.510 -0.155 0.000 1.034 109 N CA 1.515 54.529 53.050 -0.059 0.000 0.846 109 N CB -0.652 37.832 38.487 -0.005 0.000 1.010 109 N HN 0.428 nan 8.380 nan 0.000 0.425 110 N N 0.326 118.924 118.700 -0.169 0.000 2.457 110 N HA -0.008 4.734 4.740 0.003 0.000 0.180 110 N C 1.292 176.661 175.510 -0.235 0.000 1.050 110 N CA 0.447 53.404 53.050 -0.156 0.000 0.906 110 N CB 0.685 39.120 38.487 -0.088 0.000 0.968 110 N HN 0.064 nan 8.380 nan 0.000 0.445 111 V N -0.287 119.373 119.914 -0.423 0.000 3.050 111 V HA 0.006 4.128 4.120 0.003 0.000 0.223 111 V C 2.275 178.061 176.094 -0.513 0.000 1.162 111 V CA 0.293 62.300 62.300 -0.487 0.000 1.247 111 V CB -0.473 30.934 31.823 -0.694 0.000 1.125 111 V HN -0.151 nan 8.190 nan 0.000 0.508 112 V N 0.673 120.135 119.914 -0.754 0.000 2.332 112 V HA -0.254 3.867 4.120 0.003 0.000 0.248 112 V C 2.340 178.105 176.094 -0.547 0.000 1.055 112 V CA 2.005 63.888 62.300 -0.696 0.000 1.038 112 V CB -0.635 30.549 31.823 -1.064 0.000 0.651 112 V HN 0.426 nan 8.190 nan 0.000 0.450 113 L N -0.044 120.875 121.223 -0.506 0.000 2.456 113 L HA -0.036 4.306 4.340 0.003 0.000 0.224 113 L C 1.095 177.846 176.870 -0.199 0.000 1.148 113 L CA 0.696 55.364 54.840 -0.286 0.000 0.825 113 L CB -0.324 41.654 42.059 -0.136 0.000 0.937 113 L HN 0.428 nan 8.230 nan 0.000 0.450 114 E N 2.168 122.238 120.200 -0.216 0.000 1.979 114 E HA 0.030 4.382 4.350 0.003 0.000 0.285 114 E C -0.336 176.170 176.600 -0.158 0.000 1.188 114 E CA -0.059 56.246 56.400 -0.158 0.000 1.214 114 E CB -0.330 29.284 29.700 -0.144 0.000 1.210 114 E HN 0.408 nan 8.360 nan 0.000 0.477 115 N N 2.217 120.828 118.700 -0.149 0.000 2.914 115 N HA 0.230 4.972 4.740 0.003 0.000 0.304 115 N C -0.583 174.863 175.510 -0.107 0.000 1.727 115 N CA -0.241 52.728 53.050 -0.136 0.000 0.986 115 N CB 0.232 38.623 38.487 -0.159 0.000 1.297 115 N HN 0.102 nan 8.380 nan 0.000 0.490 124 S N 0.295 115.751 115.700 -0.407 0.000 2.578 124 S HA 0.745 5.216 4.470 0.003 0.000 0.283 124 S C -0.749 173.578 174.600 -0.455 0.000 1.195 124 S CA -0.457 57.534 58.200 -0.349 0.000 1.050 124 S CB 1.115 64.243 63.200 -0.121 0.000 1.012 124 S HN 0.048 nan 8.310 nan 0.000 0.511 125 F N 0.637 120.496 119.950 -0.152 0.000 2.403 125 F HA 0.389 4.918 4.527 0.002 0.000 0.326 125 F C 1.095 176.842 175.800 -0.087 0.000 1.081 125 F CA -0.794 57.121 58.000 -0.142 0.000 1.041 125 F CB 1.133 40.003 39.000 -0.216 0.000 1.234 125 F HN 0.535 nan 8.300 nan 0.000 0.503 126 D N 0.743 121.234 120.400 0.151 0.000 2.305 126 D HA 0.168 4.809 4.640 0.003 0.000 0.206 126 D C -0.308 176.044 176.300 0.087 0.000 0.974 126 D CA 1.024 55.077 54.000 0.088 0.000 0.871 126 D CB 0.561 41.398 40.800 0.061 0.000 0.947 126 D HN 0.285 nan 8.370 nan 0.000 0.516 127 I N 0.036 120.668 120.570 0.103 0.000 2.692 127 I HA 0.250 4.422 4.170 0.003 0.000 0.293 127 I C -1.815 174.298 176.117 -0.006 0.000 1.200 127 I CA -0.807 60.535 61.300 0.069 0.000 1.036 127 I CB 2.114 40.152 38.000 0.063 0.000 1.258 127 I HN -0.438 nan 8.210 nan 0.000 0.421 128 V N 8.034 127.936 119.914 -0.019 0.000 2.325 128 V HA 0.414 4.536 4.120 0.003 0.000 0.280 128 V C -0.040 176.209 176.094 0.258 0.000 1.016 128 V CA -0.414 61.823 62.300 -0.104 0.000 0.818 128 V CB 1.185 32.693 31.823 -0.524 0.000 1.019 128 V HN 0.451 nan 8.190 nan 0.000 0.434 129 I N 5.389 126.128 120.570 0.283 0.000 2.322 129 I HA 0.214 4.385 4.170 0.003 0.000 0.292 129 I C -0.420 175.988 176.117 0.484 0.000 1.060 129 I CA -0.372 61.169 61.300 0.400 0.000 1.309 129 I CB 0.345 38.537 38.000 0.320 0.000 1.415 129 I HN 0.547 nan 8.210 nan 0.000 0.492 130 Y N 8.161 128.648 120.300 0.311 0.000 2.425 130 Y HA 0.368 4.920 4.550 0.003 0.000 0.347 130 Y C -0.352 175.583 175.900 0.059 0.000 0.976 130 Y CA -1.481 56.781 58.100 0.271 0.000 1.190 130 Y CB 0.502 38.973 38.460 0.018 0.000 1.136 130 Y HN 0.369 nan 8.280 nan 0.000 0.517 131 L N 8.234 129.603 121.223 0.244 0.000 2.356 131 L HA 0.346 4.688 4.340 0.003 0.000 0.282 131 L C 0.672 177.393 176.870 -0.249 0.000 1.132 131 L CA -0.193 54.615 54.840 -0.052 0.000 0.923 131 L CB -0.040 42.028 42.059 0.014 0.000 1.278 131 L HN 0.502 nan 8.230 nan 0.000 0.436 132 R N 3.301 123.393 120.500 -0.679 0.000 2.442 132 R HA 0.504 4.845 4.340 0.003 0.000 0.291 132 R C -0.861 175.270 176.300 -0.282 0.000 1.069 132 R CA -0.272 55.417 56.100 -0.686 0.000 1.022 132 R CB 0.868 30.646 30.300 -0.870 0.000 0.976 132 R HN 0.447 nan 8.270 nan 0.000 0.443 133 V N 0.686 120.511 119.914 -0.148 0.000 3.087 133 V HA 0.421 4.543 4.120 0.003 0.000 0.306 133 V C -0.207 175.860 176.094 -0.045 0.000 1.187 133 V CA -1.133 61.113 62.300 -0.090 0.000 0.999 133 V CB 1.614 33.393 31.823 -0.074 0.000 1.049 133 V HN 0.911 nan 8.190 nan 0.000 0.431 134 S N 0.879 116.557 115.700 -0.037 0.000 2.579 134 S HA 0.168 4.640 4.470 0.003 0.000 0.275 134 S C 1.085 175.685 174.600 -0.001 0.000 1.345 134 S CA 0.557 58.750 58.200 -0.011 0.000 1.031 134 S CB 0.963 64.155 63.200 -0.013 0.000 0.892 134 S HN 0.973 nan 8.310 nan 0.000 0.529 135 T N 2.543 117.114 114.554 0.027 0.000 2.759 135 T HA -0.120 4.232 4.350 0.003 0.000 0.269 135 T C 1.598 176.312 174.700 0.023 0.000 1.042 135 T CA 1.779 63.909 62.100 0.049 0.000 1.140 135 T CB -0.351 68.572 68.868 0.092 0.000 0.864 135 T HN 0.731 nan 8.240 nan 0.000 0.455 136 K N 0.601 121.010 120.400 0.015 0.000 2.148 136 K HA -0.036 4.286 4.320 0.003 0.000 0.204 136 K C 2.523 179.111 176.600 -0.021 0.000 1.050 136 K CA 1.309 57.599 56.287 0.004 0.000 0.942 136 K CB -0.287 32.217 32.500 0.006 0.000 0.724 136 K HN 0.216 nan 8.250 nan 0.000 0.446 137 T N 1.033 115.569 114.554 -0.030 0.000 2.770 137 T HA -0.050 4.302 4.350 0.003 0.000 0.263 137 T C 2.077 176.735 174.700 -0.070 0.000 1.039 137 T CA 1.161 63.234 62.100 -0.046 0.000 1.142 137 T CB -0.227 68.614 68.868 -0.045 0.000 0.868 137 T HN 0.318 nan 8.240 nan 0.000 0.435 138 A N 1.441 124.213 122.820 -0.080 0.000 1.883 138 A HA -0.087 4.235 4.320 0.003 0.000 0.217 138 A C 2.270 179.734 177.584 -0.199 0.000 1.186 138 A CA 1.458 53.416 52.037 -0.131 0.000 0.624 138 A CB -0.949 17.979 19.000 -0.120 0.000 0.822 138 A HN 0.517 nan 8.150 nan 0.000 0.444 139 I N 0.687 121.150 120.570 -0.177 0.000 2.208 139 I HA -0.293 3.879 4.170 0.003 0.000 0.245 139 I C 2.836 178.867 176.117 -0.142 0.000 1.097 139 I CA 1.834 63.012 61.300 -0.202 0.000 1.363 139 I CB -0.260 37.701 38.000 -0.066 0.000 1.051 139 I HN 0.544 nan 8.210 nan 0.000 0.413 140 S N 0.372 116.018 115.700 -0.091 0.000 2.453 140 S HA -0.070 4.401 4.470 0.003 0.000 0.231 140 S C 2.027 176.580 174.600 -0.079 0.000 1.005 140 S CA 0.401 58.561 58.200 -0.068 0.000 0.949 140 S CB -0.292 62.881 63.200 -0.044 0.000 0.774 140 S HN 0.389 nan 8.310 nan 0.000 0.510 141 R N 0.505 120.945 120.500 -0.100 0.000 2.119 141 R HA 0.273 4.615 4.340 0.003 0.000 0.222 141 R C 2.126 178.356 176.300 -0.116 0.000 1.088 141 R CA 1.206 57.248 56.100 -0.097 0.000 0.984 141 R CB -0.410 29.833 30.300 -0.095 0.000 0.884 141 R HN 0.459 nan 8.270 nan 0.000 0.447 142 I N 0.949 121.414 120.570 -0.175 0.000 2.226 142 I HA -0.274 3.898 4.170 0.003 0.000 0.245 142 I C 1.806 177.851 176.117 -0.120 0.000 1.100 142 I CA 1.439 62.622 61.300 -0.194 0.000 1.374 142 I CB -0.162 37.620 38.000 -0.364 0.000 1.057 142 I HN 0.064 nan 8.210 nan 0.000 0.413 143 K N 0.546 120.886 120.400 -0.100 0.000 2.442 143 K HA -0.112 4.210 4.320 0.003 0.000 0.198 143 K C 1.831 178.404 176.600 -0.045 0.000 1.042 143 K CA 0.921 57.173 56.287 -0.058 0.000 0.958 143 K CB 0.103 32.577 32.500 -0.044 0.000 0.766 143 K HN 0.317 nan 8.250 nan 0.000 0.474 144 K N -0.718 119.651 120.400 -0.051 0.000 2.306 144 K HA 0.150 4.471 4.320 0.003 0.000 0.200 144 K C 1.402 177.981 176.600 -0.036 0.000 1.083 144 K CA 0.366 56.629 56.287 -0.039 0.000 0.959 144 K CB 0.551 33.028 32.500 -0.039 0.000 0.994 144 K HN -0.129 nan 8.250 nan 0.000 0.492 145 R N -0.131 120.343 120.500 -0.043 0.000 2.539 145 R HA 0.169 4.511 4.340 0.003 0.000 0.342 145 R C 0.471 176.750 176.300 -0.035 0.000 0.941 145 R CA -0.238 55.840 56.100 -0.036 0.000 1.146 145 R CB 1.597 31.875 30.300 -0.036 0.000 1.541 145 R HN 0.107 nan 8.270 nan 0.000 0.525 146 G N 0.117 108.891 108.800 -0.042 0.000 2.630 146 G HA2 0.272 4.233 3.960 0.003 0.000 0.223 146 G HA3 0.272 4.233 3.960 0.003 0.000 0.223 146 G C -0.430 174.469 174.900 -0.002 0.000 1.434 146 G CA -0.435 44.648 45.100 -0.030 0.000 1.057 146 G HN -0.063 nan 8.290 nan 0.000 0.570 147 R N -0.343 120.179 120.500 0.038 0.000 2.457 147 R HA 0.263 4.604 4.340 0.003 0.000 0.284 147 R C 1.815 178.150 176.300 0.059 0.000 1.024 147 R CA 0.262 56.413 56.100 0.084 0.000 1.025 147 R CB 1.480 31.916 30.300 0.227 0.000 1.063 147 R HN 0.598 nan 8.270 nan 0.000 0.493 148 S N 1.177 116.914 115.700 0.062 0.000 2.447 148 S HA -0.122 4.350 4.470 0.003 0.000 0.233 148 S C 1.094 175.702 174.600 0.015 0.000 1.006 148 S CA 0.979 59.198 58.200 0.032 0.000 0.957 148 S CB 0.038 63.260 63.200 0.036 0.000 0.773 148 S HN 0.576 nan 8.310 nan 0.000 0.507 149 E N 1.651 121.878 120.200 0.045 0.000 2.208 149 E HA -0.007 4.345 4.350 0.003 0.000 0.193 149 E C 1.848 178.220 176.600 -0.380 0.000 0.988 149 E CA 0.990 57.357 56.400 -0.055 0.000 0.828 149 E CB -0.248 29.495 29.700 0.072 0.000 0.763 149 E HN 0.725 nan 8.360 nan 0.000 0.478 150 E N 0.145 120.090 120.200 -0.425 0.000 2.409 150 E HA -0.097 4.255 4.350 0.003 0.000 0.198 150 E C 1.303 177.869 176.600 -0.057 0.000 1.024 150 E CA 0.398 56.501 56.400 -0.495 0.000 0.861 150 E CB -0.004 29.597 29.700 -0.165 0.000 0.788 150 E HN 0.291 nan 8.360 nan 0.000 0.521 151 L N 0.077 121.265 121.223 -0.059 0.000 2.492 151 L HA -0.009 4.333 4.340 0.003 0.000 0.223 151 L C 1.886 178.771 176.870 0.025 0.000 1.132 151 L CA 0.244 55.099 54.840 0.025 0.000 0.850 151 L CB 0.000 42.061 42.059 0.003 0.000 0.966 151 L HN 0.166 nan 8.230 nan 0.000 0.454 152 L N -0.391 120.813 121.223 -0.032 0.000 2.478 152 L HA 0.054 4.395 4.340 0.003 0.000 0.223 152 L C 0.552 177.404 176.870 -0.031 0.000 1.140 152 L CA 0.226 55.052 54.840 -0.024 0.000 0.842 152 L CB 0.412 42.457 42.059 -0.023 0.000 0.953 152 L HN 0.172 nan 8.230 nan 0.000 0.452 153 I N -0.952 119.593 120.570 -0.041 0.000 2.607 153 I HA 0.477 4.649 4.170 0.003 0.000 0.305 153 I C 0.849 176.920 176.117 -0.076 0.000 0.995 153 I CA -0.564 60.657 61.300 -0.131 0.000 1.148 153 I CB 1.465 39.257 38.000 -0.347 0.000 1.323 153 I HN -0.139 nan 8.210 nan 0.000 0.461 154 G N 4.278 113.020 108.800 -0.096 0.000 2.651 154 G HA2 0.160 4.122 3.960 0.003 0.000 0.260 154 G HA3 0.160 4.122 3.960 0.003 0.000 0.260 154 G C 0.437 175.332 174.900 -0.008 0.000 1.216 154 G CA -0.245 44.842 45.100 -0.020 0.000 0.913 154 G HN 0.697 nan 8.290 nan 0.000 0.535 155 E N 0.268 120.521 120.200 0.089 0.000 2.208 155 E HA -0.085 4.266 4.350 0.003 0.000 0.193 155 E C 2.169 178.839 176.600 0.117 0.000 0.988 155 E CA 0.850 57.358 56.400 0.180 0.000 0.828 155 E CB 0.008 29.802 29.700 0.157 0.000 0.763 155 E HN 0.638 nan 8.360 nan 0.000 0.478 156 E N 0.467 120.694 120.200 0.046 0.000 2.160 156 E HA -0.189 4.162 4.350 0.003 0.000 0.195 156 E C 1.771 178.368 176.600 -0.004 0.000 0.991 156 E CA 0.830 57.242 56.400 0.020 0.000 0.810 156 E CB -0.450 29.248 29.700 -0.003 0.000 0.742 156 E HN 0.367 nan 8.360 nan 0.000 0.466 157 Y N -0.661 119.518 120.300 -0.201 0.000 2.114 157 Y HA -0.232 4.320 4.550 0.003 0.000 0.284 157 Y C 1.635 177.422 175.900 -0.187 0.000 1.143 157 Y CA 1.714 59.627 58.100 -0.311 0.000 1.135 157 Y CB -0.300 37.794 38.460 -0.610 0.000 0.980 157 Y HN 0.081 nan 8.280 nan 0.000 0.499 158 W N 0.068 121.513 121.300 0.242 0.000 2.402 158 W HA -0.094 4.568 4.660 0.003 0.000 0.286 158 W C 2.329 178.876 176.519 0.046 0.000 1.221 158 W CA 0.821 58.262 57.345 0.161 0.000 1.257 158 W CB -0.271 29.296 29.460 0.178 0.000 1.120 158 W HN 0.084 nan 8.180 nan 0.000 0.551 159 E N 0.252 120.587 120.200 0.225 0.000 2.152 159 E HA -0.119 4.233 4.350 0.003 0.000 0.192 159 E C 1.922 178.552 176.600 0.051 0.000 0.983 159 E CA 1.818 58.294 56.400 0.127 0.000 0.818 159 E CB -0.471 29.290 29.700 0.100 0.000 0.758 159 E HN -0.011 nan 8.360 nan 0.000 0.467 160 T N 0.910 115.453 114.554 -0.018 0.000 2.857 160 T HA -0.093 4.258 4.350 0.003 0.000 0.266 160 T C 1.635 176.281 174.700 -0.089 0.000 1.048 160 T CA 1.043 63.098 62.100 -0.075 0.000 1.139 160 T CB -0.244 68.537 68.868 -0.144 0.000 0.874 160 T HN 0.117 nan 8.240 nan 0.000 0.455 161 L N 1.985 123.145 121.223 -0.105 0.000 2.027 161 L HA 0.075 4.417 4.340 0.003 0.000 0.206 161 L C 2.071 178.995 176.870 0.089 0.000 1.074 161 L CA 1.606 56.403 54.840 -0.073 0.000 0.745 161 L CB -0.816 41.232 42.059 -0.018 0.000 0.898 161 L HN 0.068 nan 8.230 nan 0.000 0.433 162 N N 0.106 118.886 118.700 0.133 0.000 2.166 162 N HA -0.243 4.498 4.740 0.003 0.000 0.186 162 N C 1.899 177.495 175.510 0.143 0.000 1.019 162 N CA 1.448 54.590 53.050 0.153 0.000 0.856 162 N CB -0.164 38.399 38.487 0.127 0.000 0.993 162 N HN 0.440 nan 8.380 nan 0.000 0.426 163 K N 0.108 120.563 120.400 0.091 0.000 2.097 163 K HA -0.038 4.284 4.320 0.003 0.000 0.206 163 K C 1.490 178.136 176.600 0.076 0.000 1.049 163 K CA 1.010 57.343 56.287 0.076 0.000 0.933 163 K CB -0.048 32.475 32.500 0.039 0.000 0.717 163 K HN 0.233 nan 8.250 nan 0.000 0.442 164 N N -0.422 118.300 118.700 0.037 0.000 2.250 164 N HA -0.114 4.628 4.740 0.003 0.000 0.181 164 N C 1.707 177.229 175.510 0.019 0.000 1.017 164 N CA 0.928 53.975 53.050 -0.005 0.000 0.866 164 N CB -0.095 38.325 38.487 -0.112 0.000 0.985 164 N HN 0.232 nan 8.380 nan 0.000 0.429 165 Y N 1.669 121.965 120.300 -0.006 0.000 2.145 165 Y HA -0.209 4.343 4.550 0.003 0.000 0.286 165 Y C 2.609 178.590 175.900 0.136 0.000 1.145 165 Y CA 1.424 59.514 58.100 -0.017 0.000 1.148 165 Y CB -0.061 38.280 38.460 -0.199 0.000 0.981 165 Y HN 0.062 nan 8.280 nan 0.000 0.507 166 E N 0.460 120.854 120.200 0.324 0.000 2.051 166 E HA -0.250 4.102 4.350 0.003 0.000 0.192 166 E C 2.004 178.776 176.600 0.287 0.000 0.991 166 E CA 1.583 58.193 56.400 0.349 0.000 0.799 166 E CB -0.141 29.731 29.700 0.286 0.000 0.748 166 E HN 0.324 nan 8.360 nan 0.000 0.449 167 E N -0.493 119.822 120.200 0.193 0.000 2.110 167 E HA -0.158 4.193 4.350 0.003 0.000 0.193 167 E C 1.761 178.428 176.600 0.113 0.000 0.988 167 E CA 1.120 57.591 56.400 0.119 0.000 0.804 167 E CB -0.609 29.132 29.700 0.069 0.000 0.745 167 E HN 0.398 nan 8.360 nan 0.000 0.458 168 F N -0.081 119.895 119.950 0.044 0.000 2.065 168 F HA -0.284 4.245 4.527 0.003 0.000 0.298 168 F C 2.187 178.038 175.800 0.085 0.000 1.112 168 F CA 2.157 60.195 58.000 0.063 0.000 1.212 168 F CB -0.732 38.336 39.000 0.112 0.000 0.975 168 F HN 0.211 nan 8.300 nan 0.000 0.476 169 Y N 1.531 121.949 120.300 0.197 0.000 2.081 169 Y HA -0.297 4.255 4.550 0.003 0.000 0.280 169 Y C 2.358 178.186 175.900 -0.120 0.000 1.163 169 Y CA 2.281 60.275 58.100 -0.177 0.000 1.135 169 Y CB -0.585 37.673 38.460 -0.335 0.000 0.970 169 Y HN -0.090 nan 8.280 nan 0.000 0.498 170 K N 0.124 120.403 120.400 -0.202 0.000 2.097 170 K HA -0.233 4.088 4.320 0.003 0.000 0.206 170 K C 2.144 178.588 176.600 -0.260 0.000 1.049 170 K CA 1.726 57.853 56.287 -0.267 0.000 0.933 170 K CB -0.455 32.016 32.500 -0.048 0.000 0.717 170 K HN 0.472 nan 8.250 nan 0.000 0.442 171 Q N 1.168 120.828 119.800 -0.235 0.000 2.016 171 Q HA -0.125 4.216 4.340 0.003 0.000 0.200 171 Q C 0.066 175.854 176.000 -0.354 0.000 0.978 171 Q CA 0.934 56.571 55.803 -0.276 0.000 0.833 171 Q CB -0.128 28.427 28.738 -0.305 0.000 0.895 171 Q HN 0.251 nan 8.270 nan 0.000 0.427 172 N N -0.991 117.444 118.700 -0.442 0.000 2.669 172 N HA -0.172 4.570 4.740 0.003 0.000 0.266 172 N C 0.016 175.219 175.510 -0.512 0.000 1.024 172 N CA 0.562 53.361 53.050 -0.419 0.000 0.766 172 N CB -0.832 37.558 38.487 -0.162 0.000 0.898 172 N HN 0.199 nan 8.380 nan 0.000 0.548 173 V N 0.097 119.551 119.914 -0.767 0.000 2.392 173 V HA -0.255 3.867 4.120 0.003 0.000 0.249 173 V C 1.391 177.071 176.094 -0.690 0.000 1.059 173 V CA 2.131 63.961 62.300 -0.783 0.000 1.051 173 V CB -0.633 30.522 31.823 -1.113 0.000 0.658 173 V HN 0.605 nan 8.190 nan 0.000 0.455 174 Y N -0.833 119.182 120.300 -0.475 0.000 2.532 174 Y HA 0.283 4.835 4.550 0.003 0.000 0.283 174 Y C 0.927 176.611 175.900 -0.359 0.000 1.181 174 Y CA -0.393 57.453 58.100 -0.425 0.000 1.256 174 Y CB -0.071 38.062 38.460 -0.545 0.000 1.112 174 Y HN 0.162 nan 8.280 nan 0.000 0.521 175 D N 1.228 121.502 120.400 -0.210 0.000 2.697 175 D HA -0.251 4.391 4.640 0.003 0.000 0.235 175 D C -0.310 176.025 176.300 0.058 0.000 1.167 175 D CA 0.636 54.593 54.000 -0.071 0.000 0.656 175 D CB -1.130 39.658 40.800 -0.020 0.000 1.025 175 D HN 0.378 nan 8.370 nan 0.000 0.419 176 F N 0.192 120.075 119.950 -0.112 0.000 2.496 176 F HA 0.161 4.690 4.527 0.004 0.000 0.344 176 F C -0.910 174.774 175.800 -0.194 0.000 1.155 176 F CA -1.664 56.178 58.000 -0.263 0.000 1.302 176 F CB 0.535 39.061 39.000 -0.790 0.000 1.159 176 F HN -0.019 nan 8.300 nan 0.000 0.595 177 P HA 0.098 nan 4.420 nan 0.000 0.231 177 P C -0.754 176.629 177.300 0.138 0.000 1.811 177 P CA 0.145 63.306 63.100 0.101 0.000 1.051 177 P CB -0.698 31.055 31.700 0.089 0.000 1.951 178 F N 2.063 122.166 119.950 0.255 0.000 2.518 178 F HA 0.230 4.759 4.527 0.002 0.000 0.359 178 F C 0.799 176.817 175.800 0.362 0.000 1.118 178 F CA -0.254 57.928 58.000 0.303 0.000 1.287 178 F CB 0.449 39.700 39.000 0.418 0.000 1.132 178 F HN 0.139 nan 8.300 nan 0.000 0.587 179 F N 4.503 124.712 119.950 0.431 0.000 2.579 179 F HA 0.561 5.090 4.527 0.003 0.000 0.325 179 F C -1.388 174.539 175.800 0.213 0.000 1.162 179 F CA -0.863 57.296 58.000 0.265 0.000 0.946 179 F CB 0.702 39.808 39.000 0.178 0.000 1.211 179 F HN 0.064 nan 8.300 nan 0.000 0.447 180 V N 6.051 125.689 119.914 -0.459 0.000 2.686 180 V HA 0.618 4.740 4.120 0.003 0.000 0.295 180 V C -0.501 175.204 176.094 -0.648 0.000 1.057 180 V CA -0.629 61.388 62.300 -0.472 0.000 1.012 180 V CB 1.427 32.992 31.823 -0.429 0.000 1.006 180 V HN 0.598 nan 8.190 nan 0.000 0.477 181 V N 2.386 122.045 119.914 -0.424 0.000 2.668 181 V HA 0.296 4.418 4.120 0.003 0.000 0.304 181 V C -0.644 175.292 176.094 -0.262 0.000 1.071 181 V CA -0.747 61.379 62.300 -0.290 0.000 0.894 181 V CB 2.022 33.780 31.823 -0.109 0.000 1.008 181 V HN 0.926 nan 8.190 nan 0.000 0.425 182 D N 3.898 124.174 120.400 -0.207 0.000 2.342 182 D HA 0.285 4.926 4.640 0.003 0.000 0.260 182 D C 0.773 176.996 176.300 -0.127 0.000 1.278 182 D CA 0.318 54.213 54.000 -0.174 0.000 0.910 182 D CB 1.727 42.450 40.800 -0.129 0.000 1.079 182 D HN 0.704 nan 8.370 nan 0.000 0.496 183 A N 4.515 127.253 122.820 -0.138 0.000 2.307 183 A HA 0.040 4.361 4.320 0.003 0.000 0.218 183 A C 1.558 179.096 177.584 -0.076 0.000 1.228 183 A CA -0.119 51.861 52.037 -0.096 0.000 0.857 183 A CB 0.039 18.980 19.000 -0.100 0.000 0.897 183 A HN 0.485 nan 8.150 nan 0.000 0.495 184 E N 0.023 120.177 120.200 -0.077 0.000 2.285 184 E HA 0.033 4.384 4.350 0.003 0.000 0.194 184 E C 0.394 176.966 176.600 -0.046 0.000 0.997 184 E CA 0.243 56.608 56.400 -0.058 0.000 0.845 184 E CB -0.145 29.521 29.700 -0.056 0.000 0.782 184 E HN 0.637 nan 8.360 nan 0.000 0.491 185 L N 2.622 123.817 121.223 -0.046 0.000 2.452 185 L HA 0.029 4.371 4.340 0.003 0.000 0.267 185 L C 0.659 177.512 176.870 -0.028 0.000 1.188 185 L CA -0.758 54.062 54.840 -0.033 0.000 0.821 185 L CB 0.150 42.190 42.059 -0.031 0.000 1.102 185 L HN -0.028 nan 8.230 nan 0.000 0.470 186 D N 0.683 121.070 120.400 -0.021 0.000 2.363 186 D HA 0.036 4.677 4.640 0.003 0.000 0.240 186 D C 0.967 177.259 176.300 -0.014 0.000 1.236 186 D CA -0.552 53.437 54.000 -0.018 0.000 0.927 186 D CB 0.639 41.430 40.800 -0.015 0.000 1.150 186 D HN 0.161 nan 8.370 nan 0.000 0.458 187 V N 0.585 120.491 119.914 -0.013 0.000 2.295 187 V HA -0.260 3.861 4.120 0.003 0.000 0.246 187 V C 2.427 178.520 176.094 -0.002 0.000 1.049 187 V CA 1.969 64.264 62.300 -0.008 0.000 1.024 187 V CB -0.797 31.020 31.823 -0.010 0.000 0.648 187 V HN 0.572 nan 8.190 nan 0.000 0.447 188 K N -0.157 120.241 120.400 -0.004 0.000 2.074 188 K HA -0.220 4.101 4.320 0.003 0.000 0.209 188 K C 2.237 178.840 176.600 0.005 0.000 1.048 188 K CA 2.115 58.401 56.287 -0.001 0.000 0.926 188 K CB -0.550 31.948 32.500 -0.003 0.000 0.713 188 K HN 0.516 nan 8.250 nan 0.000 0.444 189 T N 1.439 115.995 114.554 0.003 0.000 2.708 189 T HA -0.175 4.177 4.350 0.003 0.000 0.266 189 T C 1.910 176.621 174.700 0.019 0.000 1.037 189 T CA 1.316 63.422 62.100 0.009 0.000 1.146 189 T CB -0.152 68.717 68.868 0.001 0.000 0.865 189 T HN 0.323 nan 8.240 nan 0.000 0.435 190 Q N 0.053 119.862 119.800 0.015 0.000 2.061 190 Q HA -0.075 4.267 4.340 0.003 0.000 0.204 190 Q C 2.373 178.404 176.000 0.052 0.000 0.984 190 Q CA 1.105 56.926 55.803 0.030 0.000 0.846 190 Q CB -0.259 28.489 28.738 0.016 0.000 0.902 190 Q HN 0.384 nan 8.270 nan 0.000 0.421 191 I N 1.125 121.715 120.570 0.034 0.000 2.264 191 I HA -0.248 3.924 4.170 0.003 0.000 0.248 191 I C 1.967 178.103 176.117 0.033 0.000 1.111 191 I CA 1.589 62.907 61.300 0.030 0.000 1.382 191 I CB -0.958 37.049 38.000 0.011 0.000 1.060 191 I HN 0.294 nan 8.210 nan 0.000 0.418 192 E N 0.406 120.625 120.200 0.031 0.000 2.106 192 E HA -0.156 4.196 4.350 0.003 0.000 0.192 192 E C 2.371 179.004 176.600 0.056 0.000 0.984 192 E CA 0.770 57.190 56.400 0.032 0.000 0.806 192 E CB -0.071 29.643 29.700 0.025 0.000 0.750 192 E HN 0.397 nan 8.360 nan 0.000 0.458 193 L N 0.389 121.664 121.223 0.086 0.000 2.141 193 L HA -0.158 4.183 4.340 0.003 0.000 0.209 193 L C 2.174 179.168 176.870 0.207 0.000 1.094 193 L CA 0.803 55.737 54.840 0.156 0.000 0.763 193 L CB -0.161 41.997 42.059 0.165 0.000 0.908 193 L HN 0.155 nan 8.230 nan 0.000 0.437 194 I N -1.455 119.208 120.570 0.156 0.000 2.235 194 I HA -0.226 3.946 4.170 0.003 0.000 0.241 194 I C 2.448 178.557 176.117 -0.013 0.000 1.085 194 I CA 0.785 62.145 61.300 0.099 0.000 1.378 194 I CB -0.181 37.889 38.000 0.117 0.000 1.076 194 I HN 0.176 nan 8.210 nan 0.000 0.415 195 M N 0.510 120.112 119.600 0.004 0.000 2.082 195 M HA -0.226 4.256 4.480 0.003 0.000 0.258 195 M C 2.064 178.347 176.300 -0.028 0.000 1.069 195 M CA 1.743 57.033 55.300 -0.017 0.000 1.102 195 M CB -1.736 30.858 32.600 -0.011 0.000 1.336 195 M HN 0.249 nan 8.290 nan 0.000 0.404 196 N N 0.621 119.313 118.700 -0.013 0.000 2.091 196 N HA -0.205 4.536 4.740 0.003 0.000 0.193 196 N C 1.676 177.150 175.510 -0.061 0.000 1.021 196 N CA 1.452 54.493 53.050 -0.015 0.000 0.862 196 N CB -0.406 38.093 38.487 0.021 0.000 1.018 196 N HN 0.284 nan 8.380 nan 0.000 0.429 197 K N 1.080 121.393 120.400 -0.144 0.000 2.031 197 K HA 0.112 4.434 4.320 0.003 0.000 0.205 197 K C 1.998 178.473 176.600 -0.208 0.000 1.049 197 K CA 0.718 56.825 56.287 -0.301 0.000 0.939 197 K CB -0.414 31.573 32.500 -0.854 0.000 0.717 197 K HN 0.116 nan 8.250 nan 0.000 0.438 198 L N 0.866 121.999 121.223 -0.150 0.000 2.083 198 L HA -0.167 4.174 4.340 0.003 0.000 0.209 198 L C 1.620 178.471 176.870 -0.031 0.000 1.083 198 L CA 1.136 55.936 54.840 -0.066 0.000 0.752 198 L CB -0.611 41.434 42.059 -0.023 0.000 0.899 198 L HN 0.210 nan 8.230 nan 0.000 0.433 199 N N -0.270 118.410 118.700 -0.033 0.000 2.519 199 N HA -0.073 4.668 4.740 0.003 0.000 0.186 199 N C 0.685 176.187 175.510 -0.013 0.000 1.062 199 N CA 0.832 53.873 53.050 -0.015 0.000 0.910 199 N CB -0.034 38.445 38.487 -0.013 0.000 0.958 199 N HN 0.464 nan 8.380 nan 0.000 0.445 200 S N 0.000 115.683 115.700 -0.028 0.000 2.498 200 S HA 0.000 4.472 4.470 0.003 0.000 0.327 200 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 200 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 200 S HN 0.000 nan 8.310 nan 0.000 0.517