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 2c2v_1_H DATA FIRST_RESID 6 DATA SEQUENCE AGLPRRIIKE TQRLLAEPVP GIKAEPDESN ARYFHVVIAG PQDSPFEGGT DATA SEQUENCE FKLELFLPEE YPMAAPKVRF MTKIYHPNVD KLGRICLDIL KDKWSPALQI DATA SEQUENCE RTVLLSIQAL LSAPNPDDPX XNDVAEQWKT NEAQAIETAR AWTRLYAMNN DATA SEQUENCE I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.598 177.584 0.023 0.000 1.274 6 A CA 0.000 52.050 52.037 0.021 0.000 0.836 6 A CB 0.000 19.011 19.000 0.019 0.000 0.831 7 G N -0.372 108.442 108.800 0.022 0.000 2.182 7 G HA2 0.146 4.106 3.960 -0.000 0.000 0.248 7 G HA3 0.146 4.106 3.960 -0.000 0.000 0.248 7 G C -0.190 174.726 174.900 0.026 0.000 1.042 7 G CA 0.939 46.052 45.100 0.022 0.000 0.775 7 G HN 2.217 nan 8.290 nan 0.000 0.501 8 L N -1.847 119.394 121.223 0.030 0.000 2.545 8 L HA 0.837 5.177 4.340 -0.000 0.000 0.258 8 L C -2.368 174.526 176.870 0.041 0.000 0.942 8 L CA -1.864 52.999 54.840 0.038 0.000 0.855 8 L CB 1.638 43.722 42.059 0.041 0.000 1.374 8 L HN -0.053 nan 8.230 nan 0.000 0.411 9 P HA 0.162 nan 4.420 nan 0.000 0.266 9 P C -0.060 177.270 177.300 0.050 0.000 1.195 9 P CA -0.177 62.950 63.100 0.044 0.000 0.768 9 P CB 0.839 32.568 31.700 0.048 0.000 0.838 10 R N 2.036 122.558 120.500 0.037 0.000 2.081 10 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 10 R C 2.299 178.626 176.300 0.044 0.000 1.131 10 R CA 1.351 57.472 56.100 0.035 0.000 0.960 10 R CB -0.343 29.970 30.300 0.021 0.000 0.856 10 R HN 0.551 nan 8.270 nan 0.000 0.436 11 R N 1.010 121.534 120.500 0.040 0.000 2.159 11 R HA -0.104 4.236 4.340 -0.000 0.000 0.237 11 R C 2.138 178.490 176.300 0.087 0.000 1.131 11 R CA 1.139 57.265 56.100 0.044 0.000 0.982 11 R CB -0.121 30.193 30.300 0.023 0.000 0.868 11 R HN 0.193 nan 8.270 nan 0.000 0.453 12 I N 0.194 120.831 120.570 0.112 0.000 2.193 12 I HA -0.265 3.905 4.170 -0.000 0.000 0.240 12 I C 2.222 178.415 176.117 0.127 0.000 1.084 12 I CA 1.045 62.438 61.300 0.156 0.000 1.365 12 I CB -0.415 37.683 38.000 0.164 0.000 1.064 12 I HN 0.153 nan 8.210 nan 0.000 0.410 13 I N 1.171 121.796 120.570 0.092 0.000 2.145 13 I HA -0.370 3.800 4.170 -0.000 0.000 0.244 13 I C 2.672 178.833 176.117 0.072 0.000 1.075 13 I CA 1.768 63.112 61.300 0.073 0.000 1.332 13 I CB -0.417 37.614 38.000 0.052 0.000 1.033 13 I HN 0.157 nan 8.210 nan 0.000 0.410 14 K N 0.244 120.682 120.400 0.064 0.000 2.057 14 K HA -0.210 4.110 4.320 -0.000 0.000 0.207 14 K C 2.063 178.700 176.600 0.062 0.000 1.049 14 K CA 1.460 57.778 56.287 0.053 0.000 0.931 14 K CB -0.087 32.435 32.500 0.038 0.000 0.714 14 K HN 0.364 nan 8.250 nan 0.000 0.440 15 E N -0.193 120.055 120.200 0.079 0.000 2.160 15 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 15 E C 1.790 178.448 176.600 0.096 0.000 0.991 15 E CA 1.689 58.138 56.400 0.081 0.000 0.810 15 E CB 0.027 29.786 29.700 0.099 0.000 0.742 15 E HN 0.464 nan 8.360 nan 0.000 0.466 16 T N 1.282 115.915 114.554 0.132 0.000 2.588 16 T HA -0.212 4.138 4.350 -0.000 0.000 0.261 16 T C 1.897 176.658 174.700 0.101 0.000 1.069 16 T CA 1.202 63.400 62.100 0.163 0.000 1.172 16 T CB -0.548 68.416 68.868 0.160 0.000 0.863 16 T HN 0.213 nan 8.240 nan 0.000 0.408 17 Q N 0.780 120.622 119.800 0.069 0.000 2.118 17 Q HA -0.222 4.118 4.340 -0.000 0.000 0.211 17 Q C 2.646 178.674 176.000 0.046 0.000 0.998 17 Q CA 1.622 57.454 55.803 0.048 0.000 0.872 17 Q CB -0.324 28.438 28.738 0.039 0.000 0.925 17 Q HN 0.274 nan 8.270 nan 0.000 0.414 18 R N 0.533 121.062 120.500 0.047 0.000 2.092 18 R HA 0.013 4.353 4.340 -0.000 0.000 0.231 18 R C 2.162 178.486 176.300 0.040 0.000 1.119 18 R CA 0.817 56.939 56.100 0.037 0.000 0.970 18 R CB -0.558 29.761 30.300 0.031 0.000 0.864 18 R HN 0.248 nan 8.270 nan 0.000 0.440 19 L N -0.099 121.157 121.223 0.055 0.000 2.017 19 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 19 L C 1.809 178.713 176.870 0.056 0.000 1.073 19 L CA 1.308 56.182 54.840 0.056 0.000 0.745 19 L CB -0.223 41.878 42.059 0.070 0.000 0.894 19 L HN 0.196 nan 8.230 nan 0.000 0.432 20 L N -0.734 120.526 121.223 0.063 0.000 1.950 20 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 20 L C 2.703 179.594 176.870 0.036 0.000 1.079 20 L CA 1.184 56.053 54.840 0.049 0.000 0.754 20 L CB -0.975 41.110 42.059 0.044 0.000 0.889 20 L HN 0.201 nan 8.230 nan 0.000 0.433 21 A N -0.863 121.976 122.820 0.032 0.000 2.214 21 A HA -0.232 4.088 4.320 -0.000 0.000 0.221 21 A C 0.998 178.596 177.584 0.023 0.000 1.167 21 A CA 1.744 53.796 52.037 0.025 0.000 0.670 21 A CB -0.519 18.495 19.000 0.023 0.000 0.797 21 A HN 0.612 nan 8.150 nan 0.000 0.477 22 E N -1.244 118.972 120.200 0.026 0.000 2.667 22 E HA 0.194 4.544 4.350 -0.000 0.000 0.386 22 E C -3.065 173.550 176.600 0.024 0.000 1.000 22 E CA -1.156 55.258 56.400 0.023 0.000 0.722 22 E CB 0.980 30.691 29.700 0.019 0.000 1.529 22 E HN 0.221 nan 8.360 nan 0.000 0.390 23 P HA 0.348 nan 4.420 nan 0.000 0.344 23 P C -0.679 176.633 177.300 0.021 0.000 1.321 23 P CA -0.424 62.692 63.100 0.026 0.000 0.773 23 P CB 0.625 32.344 31.700 0.032 0.000 1.723 24 V N -0.907 119.019 119.914 0.020 0.000 2.656 24 V HA 0.330 4.450 4.120 -0.000 0.000 0.307 24 V C -2.446 173.661 176.094 0.021 0.000 1.051 24 V CA -2.219 60.091 62.300 0.016 0.000 0.893 24 V CB 1.052 32.880 31.823 0.008 0.000 0.999 24 V HN 0.399 nan 8.190 nan 0.000 0.426 25 P HA 0.042 nan 4.420 nan 0.000 0.243 25 P C 1.005 178.324 177.300 0.031 0.000 1.107 25 P CA 1.898 65.014 63.100 0.027 0.000 0.848 25 P CB -0.202 31.512 31.700 0.025 0.000 0.771 26 G N 2.864 111.687 108.800 0.038 0.000 2.391 26 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.204 26 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.204 26 G C -0.074 174.856 174.900 0.050 0.000 1.012 26 G CA -0.476 44.655 45.100 0.051 0.000 0.651 26 G HN 0.478 nan 8.290 nan 0.000 0.494 27 I N 1.725 122.316 120.570 0.035 0.000 2.378 27 I HA 0.439 4.609 4.170 -0.000 0.000 0.291 27 I C 0.103 176.240 176.117 0.032 0.000 0.992 27 I CA -0.693 60.625 61.300 0.029 0.000 1.154 27 I CB 1.885 39.888 38.000 0.005 0.000 1.315 27 I HN 0.007 nan 8.210 nan 0.000 0.448 28 K N 6.078 126.502 120.400 0.040 0.000 2.253 28 K HA 0.754 5.073 4.320 -0.000 0.000 0.277 28 K C -1.082 175.549 176.600 0.051 0.000 1.053 28 K CA -0.409 55.904 56.287 0.044 0.000 0.892 28 K CB 1.166 33.694 32.500 0.046 0.000 1.102 28 K HN 0.699 nan 8.250 nan 0.000 0.469 29 A N 4.372 127.231 122.820 0.064 0.000 2.355 29 A HA 0.559 4.879 4.320 -0.000 0.000 0.317 29 A C -1.200 176.465 177.584 0.134 0.000 1.094 29 A CA -0.577 51.524 52.037 0.107 0.000 0.764 29 A CB 1.235 20.298 19.000 0.106 0.000 1.230 29 A HN 0.827 nan 8.150 nan 0.000 0.448 30 E N 1.979 122.257 120.200 0.131 0.000 2.375 30 E HA 0.481 4.831 4.350 -0.000 0.000 0.280 30 E C -2.777 173.702 176.600 -0.203 0.000 0.972 30 E CA -1.646 54.763 56.400 0.016 0.000 0.782 30 E CB 3.138 32.855 29.700 0.028 0.000 1.229 30 E HN 0.505 nan 8.360 nan 0.000 0.439 31 P HA 0.060 nan 4.420 nan 0.000 0.293 31 P C -1.029 176.122 177.300 -0.249 0.000 1.298 31 P CA -0.042 62.642 63.100 -0.694 0.000 0.757 31 P CB 0.598 31.950 31.700 -0.580 0.000 1.262 32 D N -0.969 119.316 120.400 -0.190 0.000 2.619 32 D HA 0.089 4.729 4.640 -0.000 0.000 0.241 32 D C -0.670 175.659 176.300 0.048 0.000 1.087 32 D CA -0.489 53.561 54.000 0.082 0.000 0.851 32 D CB 1.904 42.831 40.800 0.212 0.000 1.474 32 D HN 0.245 nan 8.370 nan 0.000 0.478 33 E N 1.019 121.256 120.200 0.062 0.000 2.529 33 E HA -0.060 4.290 4.350 -0.000 0.000 0.259 33 E C 0.389 177.018 176.600 0.048 0.000 0.966 33 E CA 0.566 56.988 56.400 0.036 0.000 0.937 33 E CB 0.312 30.028 29.700 0.027 0.000 0.923 33 E HN 0.614 nan 8.360 nan 0.000 0.468 34 S N 3.495 119.211 115.700 0.028 0.000 3.350 34 S HA -0.268 4.202 4.470 -0.000 0.000 0.386 34 S C -0.259 174.366 174.600 0.042 0.000 0.994 34 S CA 1.321 59.538 58.200 0.029 0.000 1.164 34 S CB -1.019 62.193 63.200 0.020 0.000 0.898 34 S HN 0.558 nan 8.310 nan 0.000 0.468 35 N N 0.048 118.787 118.700 0.065 0.000 2.690 35 N HA 0.684 5.424 4.740 -0.000 0.000 0.255 35 N C 0.616 176.174 175.510 0.080 0.000 1.195 35 N CA 0.195 53.297 53.050 0.087 0.000 0.790 35 N CB 0.988 39.540 38.487 0.108 0.000 1.216 35 N HN 0.397 nan 8.380 nan 0.000 0.528 36 A N 2.041 124.885 122.820 0.041 0.000 2.015 36 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 36 A C 1.796 179.373 177.584 -0.011 0.000 1.163 36 A CA 0.954 52.979 52.037 -0.021 0.000 0.646 36 A CB -0.057 18.945 19.000 0.005 0.000 0.806 36 A HN 0.563 nan 8.150 nan 0.000 0.448 37 R N -2.192 118.384 120.500 0.126 0.000 2.357 37 R HA 0.014 4.354 4.340 -0.000 0.000 0.202 37 R C -0.478 176.111 176.300 0.482 0.000 1.047 37 R CA 0.308 56.552 56.100 0.241 0.000 1.034 37 R CB -0.281 30.120 30.300 0.168 0.000 0.875 37 R HN 0.669 nan 8.270 nan 0.000 0.473 38 Y N -0.114 120.267 120.300 0.135 0.000 2.350 38 Y HA 0.338 4.888 4.550 -0.000 0.000 0.338 38 Y C -1.287 174.486 175.900 -0.212 0.000 0.961 38 Y CA -1.283 56.886 58.100 0.115 0.000 1.100 38 Y CB 0.973 39.431 38.460 -0.003 0.000 1.179 38 Y HN -0.242 nan 8.280 nan 0.000 0.454 39 F N 4.731 124.317 119.950 -0.607 0.000 2.539 39 F HA 0.375 4.902 4.527 -0.000 0.000 0.318 39 F C -0.475 174.901 175.800 -0.708 0.000 1.135 39 F CA -0.919 56.737 58.000 -0.574 0.000 0.915 39 F CB 1.203 40.041 39.000 -0.270 0.000 1.176 39 F HN 0.475 nan 8.300 nan 0.000 0.440 40 H N 2.964 121.896 119.070 -0.229 0.000 2.473 40 H HA 0.783 5.339 4.556 -0.000 0.000 0.327 40 H C -0.613 174.682 175.328 -0.055 0.000 1.105 40 H CA -0.538 55.406 56.048 -0.173 0.000 1.280 40 H CB 1.920 31.585 29.762 -0.161 0.000 1.450 40 H HN 0.383 nan 8.280 nan 0.000 0.492 41 V N 2.460 122.420 119.914 0.076 0.000 3.147 41 V HA 0.250 4.369 4.120 -0.000 0.000 0.299 41 V C -0.640 175.475 176.094 0.035 0.000 1.302 41 V CA -0.889 61.433 62.300 0.038 0.000 1.015 41 V CB 2.714 34.521 31.823 -0.028 0.000 1.086 41 V HN 0.510 nan 8.190 nan 0.000 0.437 42 V N 4.000 123.938 119.914 0.041 0.000 2.509 42 V HA 0.471 4.591 4.120 -0.000 0.000 0.289 42 V C -0.779 175.375 176.094 0.099 0.000 1.026 42 V CA -0.222 62.128 62.300 0.083 0.000 0.872 42 V CB 1.453 33.327 31.823 0.084 0.000 1.017 42 V HN 0.686 nan 8.190 nan 0.000 0.436 43 I N 3.789 124.441 120.570 0.136 0.000 2.428 43 I HA 0.566 4.736 4.170 -0.000 0.000 0.289 43 I C 1.061 177.302 176.117 0.206 0.000 1.019 43 I CA 0.256 61.621 61.300 0.108 0.000 1.351 43 I CB 1.608 39.614 38.000 0.009 0.000 1.412 43 I HN 0.727 nan 8.210 nan 0.000 0.513 44 A N 5.220 128.128 122.820 0.148 0.000 2.524 44 A HA 0.426 4.746 4.320 -0.000 0.000 0.250 44 A C 0.979 178.703 177.584 0.233 0.000 1.078 44 A CA -0.027 52.124 52.037 0.191 0.000 0.761 44 A CB -0.643 18.436 19.000 0.132 0.000 1.012 44 A HN 0.992 nan 8.150 nan 0.000 0.500 45 G N 4.550 113.579 108.800 0.382 0.000 2.280 45 G HA2 0.231 4.191 3.960 -0.000 0.000 0.273 45 G HA3 0.231 4.191 3.960 -0.000 0.000 0.273 45 G C -2.158 172.894 174.900 0.253 0.000 0.778 45 G CA -0.372 44.971 45.100 0.404 0.000 1.067 45 G HN 0.607 nan 8.290 nan 0.000 0.325 46 P HA -0.037 nan 4.420 nan 0.000 0.261 46 P C 0.509 177.907 177.300 0.163 0.000 1.173 46 P CA 0.392 63.591 63.100 0.165 0.000 0.760 46 P CB 0.390 32.188 31.700 0.163 0.000 0.783 47 Q N 2.398 122.270 119.800 0.121 0.000 2.333 47 Q HA 0.006 4.346 4.340 -0.000 0.000 0.299 47 Q C -0.013 176.046 176.000 0.097 0.000 1.067 47 Q CA -0.197 55.668 55.803 0.103 0.000 0.943 47 Q CB -0.176 28.609 28.738 0.079 0.000 1.233 47 Q HN 0.407 nan 8.270 nan 0.000 0.401 48 D N 0.474 120.925 120.400 0.085 0.000 2.716 48 D HA -0.143 4.497 4.640 -0.000 0.000 0.239 48 D C -1.015 175.336 176.300 0.085 0.000 1.125 48 D CA 1.548 55.591 54.000 0.071 0.000 0.681 48 D CB -1.230 39.606 40.800 0.060 0.000 1.070 48 D HN 0.713 nan 8.370 nan 0.000 0.432 49 S N -2.146 113.617 115.700 0.105 0.000 2.541 49 S HA 0.637 5.107 4.470 -0.000 0.000 0.280 49 S C -2.183 172.418 174.600 0.001 0.000 1.112 49 S CA -1.324 56.955 58.200 0.132 0.000 0.925 49 S CB 3.147 66.523 63.200 0.293 0.000 1.067 49 S HN -0.318 nan 8.310 nan 0.000 0.479 50 P HA -0.114 nan 4.420 nan 0.000 0.219 50 P C 0.068 177.057 177.300 -0.517 0.000 1.147 50 P CA 1.480 64.284 63.100 -0.493 0.000 0.821 50 P CB -0.208 31.049 31.700 -0.739 0.000 0.771 51 F N -2.124 117.961 119.950 0.225 0.000 2.684 51 F HA 0.246 4.773 4.527 -0.000 0.000 0.298 51 F C 1.900 177.904 175.800 0.340 0.000 1.120 51 F CA -0.487 57.726 58.000 0.356 0.000 1.332 51 F CB -0.656 38.528 39.000 0.306 0.000 0.986 51 F HN -0.093 nan 8.300 nan 0.000 0.524 52 E N 1.527 121.894 120.200 0.279 0.000 2.035 52 E HA -0.200 4.150 4.350 -0.000 0.000 0.204 52 E C 2.617 179.363 176.600 0.244 0.000 1.025 52 E CA 1.962 58.503 56.400 0.236 0.000 0.835 52 E CB -0.530 29.252 29.700 0.137 0.000 0.764 52 E HN 0.420 nan 8.360 nan 0.000 0.457 53 G N 0.513 109.429 108.800 0.194 0.000 2.649 53 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.220 53 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.220 53 G C 0.860 175.872 174.900 0.186 0.000 1.189 53 G CA 1.162 46.358 45.100 0.159 0.000 0.777 53 G HN 0.518 nan 8.290 nan 0.000 0.602 54 G N -1.224 107.733 108.800 0.262 0.000 2.588 54 G HA2 0.483 4.443 3.960 -0.000 0.000 0.278 54 G HA3 0.483 4.443 3.960 -0.000 0.000 0.278 54 G C -0.216 174.784 174.900 0.166 0.000 1.307 54 G CA 0.626 45.787 45.100 0.102 0.000 1.016 54 G HN 0.992 nan 8.290 nan 0.000 0.503 55 T N -2.685 111.833 114.554 -0.061 0.000 3.032 55 T HA 0.567 4.917 4.350 -0.000 0.000 0.312 55 T C -1.104 173.601 174.700 0.008 0.000 1.078 55 T CA -0.652 61.536 62.100 0.147 0.000 1.028 55 T CB 1.254 70.179 68.868 0.095 0.000 1.091 55 T HN 0.315 nan 8.240 nan 0.000 0.457 56 F N 1.733 121.771 119.950 0.148 0.000 2.403 56 F HA 0.472 4.998 4.527 -0.000 0.000 0.355 56 F C 0.801 176.678 175.800 0.128 0.000 1.119 56 F CA -1.220 56.893 58.000 0.189 0.000 1.007 56 F CB 1.832 41.015 39.000 0.304 0.000 1.194 56 F HN 0.337 nan 8.300 nan 0.000 0.443 57 K N 6.291 126.858 120.400 0.278 0.000 2.402 57 K HA 0.263 4.583 4.320 -0.000 0.000 0.285 57 K C -0.689 176.003 176.600 0.153 0.000 1.054 57 K CA 0.102 56.497 56.287 0.179 0.000 1.001 57 K CB 0.214 32.798 32.500 0.141 0.000 0.946 57 K HN 0.663 nan 8.250 nan 0.000 0.473 58 L N 1.169 122.406 121.223 0.024 0.000 2.327 58 L HA 0.615 4.955 4.340 -0.000 0.000 0.258 58 L C -0.658 176.186 176.870 -0.042 0.000 1.024 58 L CA -1.150 53.657 54.840 -0.055 0.000 0.825 58 L CB 1.709 43.595 42.059 -0.289 0.000 1.386 58 L HN 0.526 nan 8.230 nan 0.000 0.417 59 E N 1.087 121.269 120.200 -0.029 0.000 2.212 59 E HA 0.731 5.081 4.350 -0.000 0.000 0.268 59 E C -1.439 175.143 176.600 -0.030 0.000 0.902 59 E CA -0.861 55.516 56.400 -0.039 0.000 0.779 59 E CB 3.136 32.862 29.700 0.043 0.000 1.172 59 E HN 0.607 nan 8.360 nan 0.000 0.409 60 L N 3.402 124.602 121.223 -0.039 0.000 2.354 60 L HA 0.731 5.071 4.340 -0.000 0.000 0.269 60 L C -1.622 175.379 176.870 0.219 0.000 1.005 60 L CA -0.940 53.903 54.840 0.005 0.000 0.819 60 L CB 1.554 43.523 42.059 -0.151 0.000 1.311 60 L HN 0.799 nan 8.230 nan 0.000 0.423 61 F N 4.318 124.240 119.950 -0.045 0.000 2.591 61 F HA 0.519 5.046 4.527 -0.000 0.000 0.309 61 F C -1.636 174.062 175.800 -0.171 0.000 1.098 61 F CA -1.005 56.995 58.000 -0.000 0.000 0.937 61 F CB 1.304 40.379 39.000 0.126 0.000 1.250 61 F HN 0.192 nan 8.300 nan 0.000 0.447 62 L N 6.902 127.644 121.223 -0.801 0.000 2.485 62 L HA 0.269 4.609 4.340 -0.000 0.000 0.279 62 L C -2.042 173.972 176.870 -1.427 0.000 1.124 62 L CA -1.634 52.552 54.840 -1.090 0.000 0.888 62 L CB -0.240 41.377 42.059 -0.737 0.000 1.217 62 L HN 0.435 nan 8.230 nan 0.000 0.464 63 P HA 0.101 nan 4.420 nan 0.000 0.276 63 P C 0.275 177.436 177.300 -0.233 0.000 1.252 63 P CA -0.618 62.118 63.100 -0.607 0.000 0.802 63 P CB 0.753 32.329 31.700 -0.207 0.000 1.035 64 E N 0.766 120.916 120.200 -0.082 0.000 2.058 64 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 64 E C 1.424 178.036 176.600 0.019 0.000 0.997 64 E CA 1.267 57.659 56.400 -0.013 0.000 0.801 64 E CB -0.815 28.897 29.700 0.020 0.000 0.746 64 E HN 0.625 nan 8.360 nan 0.000 0.450 65 E N 0.666 120.878 120.200 0.020 0.000 2.526 65 E HA -0.196 4.154 4.350 -0.000 0.000 0.206 65 E C -0.203 176.438 176.600 0.068 0.000 1.139 65 E CA -0.050 56.369 56.400 0.032 0.000 0.913 65 E CB -0.369 29.345 29.700 0.023 0.000 0.868 65 E HN 0.446 nan 8.360 nan 0.000 0.564 66 Y N 0.857 121.112 120.300 -0.075 0.000 2.320 66 Y HA 0.312 4.862 4.550 -0.000 0.000 0.324 66 Y C -1.940 173.966 175.900 0.011 0.000 1.190 66 Y CA -2.813 55.256 58.100 -0.051 0.000 1.215 66 Y CB 1.326 39.703 38.460 -0.139 0.000 1.221 66 Y HN -0.099 nan 8.280 nan 0.000 0.486 67 P HA 0.007 nan 4.420 nan 0.000 0.256 67 P C 0.679 178.035 177.300 0.094 0.000 1.384 67 P CA 0.462 63.164 63.100 -0.664 0.000 0.879 67 P CB 0.226 31.500 31.700 -0.711 0.000 1.403 68 M N 0.404 120.046 119.600 0.070 0.000 2.081 68 M HA 0.086 4.566 4.480 -0.000 0.000 0.261 68 M C 1.255 177.693 176.300 0.230 0.000 1.075 68 M CA 0.495 55.872 55.300 0.128 0.000 1.133 68 M CB -1.608 31.022 32.600 0.050 0.000 1.330 68 M HN -0.113 nan 8.290 nan 0.000 0.414 69 A N 0.902 123.793 122.820 0.119 0.000 2.440 69 A HA 0.530 4.849 4.320 -0.000 0.000 0.251 69 A C 0.379 177.773 177.584 -0.317 0.000 1.089 69 A CA -0.061 51.968 52.037 -0.014 0.000 0.779 69 A CB -0.283 18.702 19.000 -0.025 0.000 1.022 69 A HN 0.504 nan 8.150 nan 0.000 0.492 70 A N 4.002 126.256 122.820 -0.943 0.000 2.586 70 A HA 0.434 4.754 4.320 -0.000 0.000 0.231 70 A C -2.046 175.069 177.584 -0.782 0.000 1.055 70 A CA -0.494 50.650 52.037 -1.488 0.000 0.756 70 A CB -0.656 17.689 19.000 -1.091 0.000 0.988 70 A HN 0.676 nan 8.150 nan 0.000 0.509 71 P HA 0.141 nan 4.420 nan 0.000 0.271 71 P C -0.702 176.392 177.300 -0.343 0.000 1.226 71 P CA -0.202 62.554 63.100 -0.572 0.000 0.765 71 P CB 0.490 31.834 31.700 -0.593 0.000 0.835 72 K N 2.588 122.883 120.400 -0.174 0.000 2.379 72 K HA 0.309 4.629 4.320 -0.000 0.000 0.284 72 K C -0.212 176.368 176.600 -0.034 0.000 1.044 72 K CA -0.322 55.945 56.287 -0.034 0.000 0.974 72 K CB 0.487 33.075 32.500 0.147 0.000 0.962 72 K HN 0.260 nan 8.250 nan 0.000 0.474 73 V N 3.779 123.656 119.914 -0.061 0.000 2.709 73 V HA 0.482 4.601 4.120 -0.000 0.000 0.308 73 V C -0.430 175.635 176.094 -0.048 0.000 1.062 73 V CA -0.940 61.316 62.300 -0.074 0.000 0.901 73 V CB 2.371 34.113 31.823 -0.136 0.000 1.003 73 V HN 0.708 nan 8.190 nan 0.000 0.425 74 R N 3.157 123.630 120.500 -0.046 0.000 2.512 74 R HA 0.484 4.824 4.340 -0.000 0.000 0.291 74 R C -1.561 174.768 176.300 0.048 0.000 1.097 74 R CA -0.561 55.549 56.100 0.017 0.000 0.940 74 R CB 1.154 31.485 30.300 0.052 0.000 1.198 74 R HN 0.534 nan 8.270 nan 0.000 0.429 75 F N 4.586 124.534 119.950 -0.003 0.000 2.572 75 F HA 0.011 4.538 4.527 -0.000 0.000 0.370 75 F C 1.737 177.572 175.800 0.058 0.000 1.103 75 F CA 0.167 58.187 58.000 0.034 0.000 1.286 75 F CB 0.741 39.763 39.000 0.036 0.000 1.105 75 F HN 0.439 nan 8.300 nan 0.000 0.583 76 M N 0.892 120.662 119.600 0.282 0.000 2.447 76 M HA 0.028 4.508 4.480 -0.000 0.000 0.264 76 M C 0.595 177.010 176.300 0.192 0.000 1.095 76 M CA 0.701 56.122 55.300 0.202 0.000 1.125 76 M CB -0.966 31.730 32.600 0.161 0.000 1.389 76 M HN 0.396 nan 8.290 nan 0.000 0.459 77 T N 1.435 116.146 114.554 0.263 0.000 2.943 77 T HA 0.366 4.715 4.350 -0.000 0.000 0.284 77 T C 0.364 175.127 174.700 0.105 0.000 1.015 77 T CA -0.758 61.452 62.100 0.182 0.000 1.042 77 T CB 2.179 71.179 68.868 0.221 0.000 1.055 77 T HN 0.048 nan 8.240 nan 0.000 0.500 78 K N 1.641 121.970 120.400 -0.118 0.000 2.144 78 K HA 0.662 4.982 4.320 -0.000 0.000 0.270 78 K C -0.553 176.178 176.600 0.218 0.000 1.005 78 K CA -0.589 55.584 56.287 -0.190 0.000 0.932 78 K CB 1.289 33.241 32.500 -0.913 0.000 1.021 78 K HN 0.594 nan 8.250 nan 0.000 0.462 79 I N 1.521 122.349 120.570 0.430 0.000 2.724 79 I HA 0.112 4.282 4.170 -0.000 0.000 0.284 79 I C -1.569 174.527 176.117 -0.036 0.000 1.388 79 I CA -0.802 60.756 61.300 0.429 0.000 1.081 79 I CB 0.877 39.014 38.000 0.229 0.000 1.368 79 I HN 0.565 nan 8.210 nan 0.000 0.429 80 Y N 7.087 127.039 120.300 -0.580 0.000 2.480 80 Y HA 0.445 4.995 4.550 -0.000 0.000 0.338 80 Y C -0.221 175.706 175.900 0.044 0.000 1.220 80 Y CA 1.270 58.928 58.100 -0.736 0.000 1.430 80 Y CB 0.311 38.218 38.460 -0.922 0.000 1.311 80 Y HN 0.742 nan 8.280 nan 0.000 0.575 81 H N 3.175 122.143 119.070 -0.171 0.000 4.964 81 H HA 0.065 4.621 4.556 -0.000 0.000 0.696 81 H C -2.573 172.541 175.328 -0.358 0.000 1.914 81 H CA -0.787 55.133 56.048 -0.213 0.000 1.610 81 H CB 0.333 29.921 29.762 -0.289 0.000 3.918 81 H HN 0.393 nan 8.280 nan 0.000 0.567 82 P HA 0.048 nan 4.420 nan 0.000 0.245 82 P C 0.091 177.318 177.300 -0.121 0.000 1.212 82 P CA 0.790 63.751 63.100 -0.232 0.000 0.774 82 P CB 0.254 31.727 31.700 -0.378 0.000 0.999 83 N N -1.985 116.689 118.700 -0.043 0.000 2.184 83 N HA 0.116 4.856 4.740 -0.000 0.000 0.234 83 N C -0.635 174.788 175.510 -0.145 0.000 1.282 83 N CA -0.029 52.965 53.050 -0.093 0.000 0.877 83 N CB 1.127 39.559 38.487 -0.093 0.000 1.184 83 N HN -0.087 nan 8.380 nan 0.000 0.510 84 V N 2.018 121.824 119.914 -0.180 0.000 2.513 84 V HA 0.312 4.432 4.120 -0.000 0.000 0.299 84 V C -0.362 175.649 176.094 -0.140 0.000 1.035 84 V CA -0.796 61.385 62.300 -0.199 0.000 0.889 84 V CB 1.718 33.306 31.823 -0.392 0.000 0.988 84 V HN 0.185 nan 8.190 nan 0.000 0.440 85 D N 2.776 123.130 120.400 -0.076 0.000 2.616 85 D HA 0.328 4.968 4.640 -0.000 0.000 0.260 85 D C 0.710 177.009 176.300 -0.001 0.000 1.158 85 D CA -0.948 53.026 54.000 -0.043 0.000 1.085 85 D CB 1.139 41.925 40.800 -0.023 0.000 1.222 85 D HN 0.260 nan 8.370 nan 0.000 0.626 86 K N -0.998 119.420 120.400 0.031 0.000 2.173 86 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 86 K C 1.405 178.038 176.600 0.055 0.000 1.046 86 K CA 1.412 57.738 56.287 0.066 0.000 0.929 86 K CB -0.359 32.182 32.500 0.070 0.000 0.720 86 K HN 0.333 nan 8.250 nan 0.000 0.453 87 L N -1.199 120.049 121.223 0.041 0.000 2.728 87 L HA 0.277 4.617 4.340 -0.000 0.000 0.238 87 L C 1.026 177.934 176.870 0.063 0.000 1.143 87 L CA 0.054 54.923 54.840 0.048 0.000 0.937 87 L CB 0.721 42.803 42.059 0.039 0.000 1.225 87 L HN 0.313 nan 8.230 nan 0.000 0.507 88 G N 0.495 109.327 108.800 0.055 0.000 2.184 88 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.264 88 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.264 88 G C 0.472 175.457 174.900 0.141 0.000 0.975 88 G CA -0.282 44.879 45.100 0.102 0.000 0.642 88 G HN 0.380 nan 8.290 nan 0.000 0.536 89 R N -0.063 120.479 120.500 0.070 0.000 2.955 89 R HA 0.113 4.452 4.340 -0.000 0.000 0.334 89 R C 0.446 176.764 176.300 0.029 0.000 0.778 89 R CA 0.510 56.635 56.100 0.041 0.000 1.110 89 R CB -0.187 30.124 30.300 0.019 0.000 0.889 89 R HN 0.438 nan 8.270 nan 0.000 0.396 90 I N 3.187 123.784 120.570 0.045 0.000 2.428 90 I HA 0.175 4.345 4.170 -0.000 0.000 0.296 90 I C 0.484 176.591 176.117 -0.018 0.000 0.985 90 I CA -0.334 60.986 61.300 0.033 0.000 1.260 90 I CB 1.395 39.414 38.000 0.032 0.000 1.389 90 I HN 0.655 nan 8.210 nan 0.000 0.484 91 C N 6.607 125.881 119.300 -0.044 0.000 2.626 91 C HA 0.934 5.394 4.460 -0.000 0.000 0.310 91 C C -0.984 173.982 174.990 -0.040 0.000 1.191 91 C CA -0.940 58.055 59.018 -0.038 0.000 1.517 91 C CB 1.015 28.734 27.740 -0.034 0.000 2.102 91 C HN 0.872 nan 8.230 nan 0.000 0.479 92 L N 4.750 125.957 121.223 -0.026 0.000 3.111 92 L HA 0.343 4.683 4.340 -0.000 0.000 0.259 92 L C 0.675 177.548 176.870 0.005 0.000 0.946 92 L CA 0.358 55.185 54.840 -0.020 0.000 1.119 92 L CB 0.777 42.815 42.059 -0.034 0.000 1.698 92 L HN 0.996 nan 8.230 nan 0.000 0.540 93 D N 4.050 124.456 120.400 0.011 0.000 2.200 93 D HA -0.326 4.314 4.640 -0.000 0.000 0.192 93 D C 1.422 177.765 176.300 0.071 0.000 1.008 93 D CA 2.578 56.596 54.000 0.030 0.000 0.872 93 D CB -0.600 40.212 40.800 0.021 0.000 0.923 93 D HN 0.752 nan 8.370 nan 0.000 0.447 94 I N -3.007 117.622 120.570 0.097 0.000 3.294 94 I HA 0.009 4.179 4.170 -0.000 0.000 0.287 94 I C 1.847 178.109 176.117 0.242 0.000 1.328 94 I CA 0.790 62.216 61.300 0.210 0.000 1.375 94 I CB -0.293 37.841 38.000 0.223 0.000 1.045 94 I HN 0.079 nan 8.210 nan 0.000 0.522 95 L N -0.056 121.222 121.223 0.092 0.000 2.758 95 L HA 0.150 4.489 4.340 -0.000 0.000 0.234 95 L C 2.323 179.171 176.870 -0.038 0.000 1.049 95 L CA 0.144 54.975 54.840 -0.015 0.000 0.908 95 L CB 0.058 42.099 42.059 -0.030 0.000 1.362 95 L HN 0.234 nan 8.230 nan 0.000 0.499 96 K N 0.154 120.557 120.400 0.005 0.000 2.057 96 K HA 0.037 4.357 4.320 -0.000 0.000 0.209 96 K C 0.566 177.187 176.600 0.034 0.000 1.028 96 K CA 0.842 57.132 56.287 0.005 0.000 0.950 96 K CB -0.239 32.263 32.500 0.003 0.000 0.784 96 K HN 0.148 nan 8.250 nan 0.000 0.448 97 D N 0.588 121.021 120.400 0.055 0.000 3.519 97 D HA 0.016 4.656 4.640 -0.000 0.000 0.203 97 D C 0.476 176.834 176.300 0.097 0.000 1.117 97 D CA -0.333 53.704 54.000 0.062 0.000 1.295 97 D CB -0.560 40.263 40.800 0.037 0.000 0.943 97 D HN 0.147 nan 8.370 nan 0.000 0.220 98 K N -0.361 120.084 120.400 0.075 0.000 2.683 98 K HA -0.239 4.081 4.320 -0.000 0.000 0.217 98 K C 0.366 177.059 176.600 0.156 0.000 0.867 98 K CA 0.842 57.180 56.287 0.085 0.000 0.660 98 K CB -1.158 31.370 32.500 0.047 0.000 1.341 98 K HN 0.520 nan 8.250 nan 0.000 0.470 99 W N 2.120 123.412 121.300 -0.015 0.000 2.272 99 W HA 0.211 4.871 4.660 -0.000 0.000 0.318 99 W C -0.055 176.452 176.519 -0.020 0.000 1.255 99 W CA -0.283 57.053 57.345 -0.014 0.000 1.200 99 W CB 1.135 30.592 29.460 -0.005 0.000 1.170 99 W HN 0.006 nan 8.180 nan 0.000 0.549 100 S N 5.520 120.811 115.700 -0.682 0.000 2.664 100 S HA 0.510 4.979 4.470 -0.000 0.000 0.304 100 S C -2.116 171.724 174.600 -1.266 0.000 1.099 100 S CA -1.532 56.219 58.200 -0.749 0.000 1.003 100 S CB 2.178 65.115 63.200 -0.439 0.000 1.092 100 S HN 0.360 nan 8.310 nan 0.000 0.525 101 P HA 0.323 nan 4.420 nan 0.000 0.255 101 P C 0.228 177.271 177.300 -0.427 0.000 1.357 101 P CA 0.086 62.880 63.100 -0.510 0.000 0.839 101 P CB 0.147 31.713 31.700 -0.223 0.000 1.356 102 A N -0.914 121.625 122.820 -0.468 0.000 2.035 102 A HA 0.146 4.466 4.320 -0.000 0.000 0.208 102 A C 0.989 178.395 177.584 -0.296 0.000 1.206 102 A CA 0.123 51.979 52.037 -0.301 0.000 0.773 102 A CB -0.601 18.247 19.000 -0.253 0.000 0.878 102 A HN 0.069 nan 8.150 nan 0.000 0.469 103 L N 0.848 121.811 121.223 -0.434 0.000 2.503 103 L HA 0.072 4.412 4.340 -0.000 0.000 0.287 103 L C 0.653 177.365 176.870 -0.264 0.000 1.252 103 L CA 0.435 55.039 54.840 -0.393 0.000 0.835 103 L CB 0.190 41.858 42.059 -0.652 0.000 1.099 103 L HN 0.720 nan 8.230 nan 0.000 0.516 104 Q N 0.653 120.456 119.800 0.005 0.000 2.893 104 Q HA 0.341 4.681 4.340 -0.000 0.000 0.331 104 Q C 0.494 176.611 176.000 0.194 0.000 0.893 104 Q CA -0.957 54.968 55.803 0.204 0.000 0.783 104 Q CB 1.136 29.933 28.738 0.098 0.000 1.440 104 Q HN 0.327 nan 8.270 nan 0.000 0.508 105 I N 0.657 121.294 120.570 0.112 0.000 2.286 105 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 105 I C 2.616 178.716 176.117 -0.029 0.000 1.115 105 I CA 1.422 62.706 61.300 -0.028 0.000 1.392 105 I CB -0.292 37.582 38.000 -0.210 0.000 1.065 105 I HN 0.618 nan 8.210 nan 0.000 0.418 106 R N 0.350 120.846 120.500 -0.008 0.000 2.193 106 R HA -0.150 4.189 4.340 -0.000 0.000 0.229 106 R C 1.855 178.151 176.300 -0.006 0.000 1.110 106 R CA 1.730 57.822 56.100 -0.013 0.000 0.988 106 R CB -0.246 30.051 30.300 -0.005 0.000 0.871 106 R HN 0.306 nan 8.270 nan 0.000 0.458 107 T N 0.009 114.573 114.554 0.017 0.000 2.896 107 T HA -0.074 4.275 4.350 -0.000 0.000 0.263 107 T C 1.719 176.435 174.700 0.026 0.000 1.050 107 T CA 1.132 63.243 62.100 0.019 0.000 1.140 107 T CB 0.056 68.938 68.868 0.024 0.000 0.877 107 T HN 0.243 nan 8.240 nan 0.000 0.457 108 V N 1.399 121.339 119.914 0.044 0.000 2.407 108 V HA 0.053 4.172 4.120 -0.000 0.000 0.245 108 V C 2.157 178.220 176.094 -0.051 0.000 1.041 108 V CA 1.127 63.437 62.300 0.017 0.000 1.040 108 V CB -0.772 31.072 31.823 0.036 0.000 0.671 108 V HN 0.470 nan 8.190 nan 0.000 0.455 109 L N -0.430 120.752 121.223 -0.070 0.000 2.137 109 L HA -0.223 4.117 4.340 -0.000 0.000 0.213 109 L C 2.617 179.449 176.870 -0.064 0.000 1.085 109 L CA 2.064 56.853 54.840 -0.085 0.000 0.760 109 L CB -0.627 41.388 42.059 -0.073 0.000 0.893 109 L HN 0.375 nan 8.230 nan 0.000 0.434 110 L N -0.905 120.295 121.223 -0.039 0.000 2.072 110 L HA -0.160 4.180 4.340 -0.000 0.000 0.205 110 L C 2.620 179.468 176.870 -0.036 0.000 1.079 110 L CA 1.387 56.209 54.840 -0.029 0.000 0.752 110 L CB -0.088 41.961 42.059 -0.017 0.000 0.906 110 L HN 0.192 nan 8.230 nan 0.000 0.436 111 S N -0.708 114.970 115.700 -0.036 0.000 2.436 111 S HA -0.024 4.446 4.470 -0.000 0.000 0.228 111 S C 1.880 176.442 174.600 -0.063 0.000 1.014 111 S CA 0.738 58.917 58.200 -0.036 0.000 0.950 111 S CB -0.271 62.918 63.200 -0.018 0.000 0.784 111 S HN 0.291 nan 8.310 nan 0.000 0.504 112 I N 1.942 122.456 120.570 -0.093 0.000 2.315 112 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 112 I C 2.862 178.903 176.117 -0.127 0.000 1.117 112 I CA 1.248 62.465 61.300 -0.139 0.000 1.404 112 I CB -0.234 37.642 38.000 -0.207 0.000 1.071 112 I HN 0.351 nan 8.210 nan 0.000 0.419 113 Q N 1.093 120.836 119.800 -0.095 0.000 2.083 113 Q HA -0.198 4.142 4.340 -0.000 0.000 0.198 113 Q C 2.350 178.328 176.000 -0.037 0.000 0.969 113 Q CA 1.640 57.401 55.803 -0.069 0.000 0.838 113 Q CB -0.134 28.578 28.738 -0.044 0.000 0.900 113 Q HN 0.507 nan 8.270 nan 0.000 0.436 114 A N 1.081 123.887 122.820 -0.024 0.000 1.986 114 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 114 A C 1.986 179.574 177.584 0.006 0.000 1.171 114 A CA 1.278 53.315 52.037 0.000 0.000 0.640 114 A CB -0.692 18.307 19.000 -0.002 0.000 0.811 114 A HN 0.482 nan 8.150 nan 0.000 0.451 115 L N -0.250 120.954 121.223 -0.032 0.000 2.017 115 L HA -0.133 4.206 4.340 -0.000 0.000 0.208 115 L C 2.308 179.192 176.870 0.023 0.000 1.073 115 L CA 1.600 56.415 54.840 -0.042 0.000 0.745 115 L CB -0.708 41.275 42.059 -0.127 0.000 0.894 115 L HN 0.457 nan 8.230 nan 0.000 0.432 116 L N -1.001 120.208 121.223 -0.024 0.000 1.924 116 L HA -0.293 4.047 4.340 -0.000 0.000 0.222 116 L C 2.542 179.574 176.870 0.270 0.000 1.081 116 L CA 2.071 56.961 54.840 0.084 0.000 0.780 116 L CB -1.286 40.688 42.059 -0.141 0.000 0.891 116 L HN 0.364 nan 8.230 nan 0.000 0.434 117 S N 0.149 115.966 115.700 0.194 0.000 2.419 117 S HA -0.114 4.356 4.470 -0.000 0.000 0.235 117 S C 1.303 175.978 174.600 0.124 0.000 1.019 117 S CA 0.810 59.124 58.200 0.190 0.000 0.982 117 S CB -0.702 62.581 63.200 0.139 0.000 0.789 117 S HN 0.403 nan 8.310 nan 0.000 0.490 118 A N 3.446 126.316 122.820 0.082 0.000 3.078 118 A HA 0.486 4.806 4.320 -0.000 0.000 0.279 118 A C -2.549 175.035 177.584 0.000 0.000 1.594 118 A CA -1.751 50.309 52.037 0.037 0.000 1.301 118 A CB -0.390 18.621 19.000 0.018 0.000 1.162 118 A HN 0.283 nan 8.150 nan 0.000 0.585 119 P HA 0.064 nan 4.420 nan 0.000 0.271 119 P C -0.532 176.596 177.300 -0.286 0.000 1.220 119 P CA 0.029 62.959 63.100 -0.284 0.000 0.768 119 P CB 0.440 31.538 31.700 -1.004 0.000 0.848 120 N N 4.605 123.200 118.700 -0.175 0.000 2.801 120 N HA 0.202 4.942 4.740 -0.000 0.000 0.235 120 N C -1.481 173.904 175.510 -0.210 0.000 1.069 120 N CA -2.092 50.853 53.050 -0.175 0.000 0.946 120 N CB 0.439 38.874 38.487 -0.088 0.000 1.212 120 N HN 0.153 nan 8.380 nan 0.000 0.509 121 P HA -0.082 nan 4.420 nan 0.000 0.220 121 P C -0.442 176.802 177.300 -0.093 0.000 1.148 121 P CA 1.002 63.979 63.100 -0.205 0.000 0.803 121 P CB 0.182 31.775 31.700 -0.177 0.000 0.782 122 D N 0.149 120.505 120.400 -0.073 0.000 2.948 122 D HA -0.043 4.597 4.640 -0.000 0.000 0.241 122 D C 0.862 177.138 176.300 -0.040 0.000 1.198 122 D CA 0.477 54.454 54.000 -0.037 0.000 0.926 122 D CB -0.372 40.413 40.800 -0.025 0.000 1.151 122 D HN 0.256 nan 8.370 nan 0.000 0.441 123 D N -0.048 120.322 120.400 -0.049 0.000 2.514 123 D HA 0.041 4.681 4.640 -0.000 0.000 0.249 123 D C -1.163 175.119 176.300 -0.030 0.000 1.036 123 D CA -0.187 53.787 54.000 -0.043 0.000 0.911 123 D CB 0.283 41.050 40.800 -0.056 0.000 1.145 123 D HN 0.156 nan 8.370 nan 0.000 0.495 128 D N 1.377 121.774 120.400 -0.005 0.000 2.120 128 D HA -0.057 4.583 4.640 -0.000 0.000 0.202 128 D C 1.343 177.647 176.300 0.007 0.000 0.972 128 D CA 1.364 55.374 54.000 0.018 0.000 0.837 128 D CB -0.143 40.685 40.800 0.048 0.000 0.989 128 D HN 0.193 nan 8.370 nan 0.000 0.469 129 V N 0.922 120.793 119.914 -0.071 0.000 2.546 129 V HA -0.250 3.870 4.120 -0.000 0.000 0.254 129 V C 2.672 178.728 176.094 -0.063 0.000 1.076 129 V CA 1.624 63.800 62.300 -0.207 0.000 1.087 129 V CB -1.358 30.157 31.823 -0.512 0.000 0.674 129 V HN 0.470 nan 8.190 nan 0.000 0.470 130 A N 0.843 123.633 122.820 -0.050 0.000 1.835 130 A HA -0.227 4.093 4.320 -0.000 0.000 0.215 130 A C 2.128 179.730 177.584 0.031 0.000 1.199 130 A CA 1.996 54.017 52.037 -0.027 0.000 0.615 130 A CB -0.600 18.381 19.000 -0.032 0.000 0.838 130 A HN 0.620 nan 8.150 nan 0.000 0.444 131 E N -0.378 119.843 120.200 0.035 0.000 1.963 131 E HA -0.304 4.046 4.350 -0.000 0.000 0.215 131 E C 1.930 178.590 176.600 0.101 0.000 0.993 131 E CA 2.350 58.785 56.400 0.057 0.000 0.880 131 E CB -0.937 28.792 29.700 0.049 0.000 0.811 131 E HN 0.411 nan 8.360 nan 0.000 0.539 132 Q N -0.222 119.643 119.800 0.109 0.000 2.032 132 Q HA -0.251 4.089 4.340 -0.000 0.000 0.217 132 Q C 1.789 177.900 176.000 0.185 0.000 1.058 132 Q CA 2.858 58.745 55.803 0.140 0.000 0.911 132 Q CB -1.350 27.514 28.738 0.209 0.000 1.045 132 Q HN 0.695 nan 8.270 nan 0.000 0.429 133 W N 2.091 123.404 121.300 0.022 0.000 2.301 133 W HA -0.303 4.357 4.660 -0.000 0.000 0.325 133 W C 1.839 178.356 176.519 -0.005 0.000 1.250 133 W CA 2.888 60.243 57.345 0.017 0.000 1.261 133 W CB -1.034 28.382 29.460 -0.074 0.000 1.157 133 W HN 0.483 nan 8.180 nan 0.000 0.473 134 K N -0.323 120.341 120.400 0.440 0.000 1.980 134 K HA -0.257 4.063 4.320 -0.000 0.000 0.223 134 K C 1.665 178.351 176.600 0.144 0.000 1.052 134 K CA 2.796 59.241 56.287 0.263 0.000 0.974 134 K CB -1.686 30.894 32.500 0.132 0.000 0.734 134 K HN 0.055 nan 8.250 nan 0.000 0.447 135 T N 1.061 115.672 114.554 0.095 0.000 2.896 135 T HA -0.137 4.212 4.350 -0.000 0.000 0.270 135 T C 0.212 174.925 174.700 0.022 0.000 1.104 135 T CA 1.870 64.001 62.100 0.051 0.000 1.115 135 T CB -0.327 68.566 68.868 0.041 0.000 0.843 135 T HN 0.479 nan 8.240 nan 0.000 0.523 136 N N -0.274 118.427 118.700 0.002 0.000 2.622 136 N HA 0.265 5.005 4.740 -0.000 0.000 0.293 136 N C 0.342 175.767 175.510 -0.142 0.000 1.788 136 N CA -0.221 52.795 53.050 -0.056 0.000 0.860 136 N CB 0.647 39.101 38.487 -0.054 0.000 1.388 136 N HN -0.021 nan 8.380 nan 0.000 0.496 137 E N 1.116 121.253 120.200 -0.105 0.000 2.332 137 E HA -0.308 4.042 4.350 -0.000 0.000 0.223 137 E C 1.333 177.766 176.600 -0.277 0.000 1.095 137 E CA 2.305 58.624 56.400 -0.135 0.000 0.897 137 E CB 0.105 29.821 29.700 0.028 0.000 0.763 137 E HN 0.595 nan 8.360 nan 0.000 0.464 138 A N -1.458 121.229 122.820 -0.222 0.000 2.138 138 A HA 0.091 4.411 4.320 -0.000 0.000 0.203 138 A C 1.867 179.311 177.584 -0.233 0.000 1.286 138 A CA 0.317 52.224 52.037 -0.217 0.000 0.929 138 A CB -0.053 18.873 19.000 -0.123 0.000 0.975 138 A HN 0.122 nan 8.150 nan 0.000 0.480 139 Q N 0.808 120.483 119.800 -0.207 0.000 2.014 139 Q HA -0.224 4.116 4.340 -0.000 0.000 0.207 139 Q C 2.164 177.984 176.000 -0.300 0.000 0.993 139 Q CA 2.351 58.034 55.803 -0.200 0.000 0.850 139 Q CB -0.551 28.108 28.738 -0.132 0.000 0.916 139 Q HN 0.573 nan 8.270 nan 0.000 0.417 140 A N 0.325 122.895 122.820 -0.416 0.000 2.019 140 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 140 A C 2.150 179.326 177.584 -0.680 0.000 1.164 140 A CA 1.113 52.813 52.037 -0.560 0.000 0.644 140 A CB -0.602 17.944 19.000 -0.757 0.000 0.805 140 A HN 0.464 nan 8.150 nan 0.000 0.449 141 I N -0.534 119.651 120.570 -0.641 0.000 2.315 141 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 141 I C 2.334 178.263 176.117 -0.312 0.000 1.117 141 I CA 1.127 62.121 61.300 -0.509 0.000 1.404 141 I CB -0.625 37.166 38.000 -0.348 0.000 1.071 141 I HN 0.427 nan 8.210 nan 0.000 0.419 142 E N 1.220 121.269 120.200 -0.251 0.000 2.007 142 E HA -0.230 4.120 4.350 -0.000 0.000 0.203 142 E C 2.003 178.514 176.600 -0.148 0.000 1.020 142 E CA 2.481 58.786 56.400 -0.159 0.000 0.845 142 E CB -0.543 29.083 29.700 -0.122 0.000 0.779 142 E HN 0.501 nan 8.360 nan 0.000 0.466 143 T N 1.594 116.011 114.554 -0.228 0.000 2.321 143 T HA -0.378 3.972 4.350 -0.000 0.000 0.224 143 T C 1.982 176.647 174.700 -0.059 0.000 1.498 143 T CA 2.202 64.151 62.100 -0.252 0.000 1.144 143 T CB -1.169 67.180 68.868 -0.864 0.000 0.853 143 T HN 0.448 nan 8.240 nan 0.000 0.411 144 A N 1.742 124.398 122.820 -0.273 0.000 1.836 144 A HA -0.421 3.899 4.320 -0.000 0.000 0.269 144 A C 2.313 179.945 177.584 0.079 0.000 2.597 144 A CA 3.272 55.264 52.037 -0.077 0.000 0.810 144 A CB -1.095 17.724 19.000 -0.302 0.000 0.833 144 A HN 0.639 nan 8.150 nan 0.000 0.542 145 R N -1.943 118.560 120.500 0.006 0.000 2.048 145 R HA 0.237 4.577 4.340 -0.000 0.000 0.221 145 R C 2.704 179.077 176.300 0.123 0.000 1.174 145 R CA 0.959 57.079 56.100 0.034 0.000 0.971 145 R CB -0.571 29.706 30.300 -0.038 0.000 0.863 145 R HN 0.562 nan 8.270 nan 0.000 0.439 146 A N 1.143 124.021 122.820 0.097 0.000 1.900 146 A HA -0.279 4.041 4.320 -0.000 0.000 0.225 146 A C 1.809 179.534 177.584 0.235 0.000 1.414 146 A CA 2.167 54.281 52.037 0.128 0.000 0.702 146 A CB -1.405 17.661 19.000 0.110 0.000 0.845 146 A HN 0.507 nan 8.150 nan 0.000 0.478 147 W N 0.084 121.457 121.300 0.121 0.000 2.321 147 W HA -0.140 4.519 4.660 -0.000 0.000 0.306 147 W C 2.826 179.536 176.519 0.318 0.000 1.217 147 W CA 2.294 59.817 57.345 0.297 0.000 1.257 147 W CB -1.275 28.405 29.460 0.366 0.000 1.145 147 W HN 0.416 nan 8.180 nan 0.000 0.509 148 T N -0.471 114.396 114.554 0.521 0.000 2.746 148 T HA -0.229 4.120 4.350 -0.000 0.000 0.267 148 T C 1.758 176.590 174.700 0.220 0.000 1.039 148 T CA 1.613 63.973 62.100 0.433 0.000 1.142 148 T CB -0.419 68.688 68.868 0.399 0.000 0.866 148 T HN 0.086 nan 8.240 nan 0.000 0.444 149 R N 0.744 121.342 120.500 0.164 0.000 2.097 149 R HA -0.039 4.300 4.340 -0.000 0.000 0.236 149 R C 2.452 178.739 176.300 -0.021 0.000 1.135 149 R CA 1.354 57.490 56.100 0.059 0.000 0.934 149 R CB -0.682 29.642 30.300 0.040 0.000 0.846 149 R HN 0.402 nan 8.270 nan 0.000 0.431 150 L N -0.496 120.676 121.223 -0.086 0.000 1.956 150 L HA -0.264 4.076 4.340 -0.000 0.000 0.216 150 L C 1.766 178.443 176.870 -0.321 0.000 1.073 150 L CA 1.860 56.517 54.840 -0.306 0.000 0.762 150 L CB -0.339 41.353 42.059 -0.611 0.000 0.889 150 L HN 0.345 nan 8.230 nan 0.000 0.433 151 Y N -0.890 119.379 120.300 -0.051 0.000 2.397 151 Y HA 0.103 4.653 4.550 -0.000 0.000 0.292 151 Y C 2.474 178.292 175.900 -0.136 0.000 1.115 151 Y CA 0.583 58.644 58.100 -0.065 0.000 1.208 151 Y CB -0.339 38.116 38.460 -0.008 0.000 1.046 151 Y HN 0.287 nan 8.280 nan 0.000 0.552 152 A N 0.559 123.361 122.820 -0.029 0.000 1.897 152 A HA -0.001 4.319 4.320 -0.000 0.000 0.215 152 A C 1.057 178.557 177.584 -0.140 0.000 1.181 152 A CA 0.792 52.653 52.037 -0.292 0.000 0.620 152 A CB -0.514 18.271 19.000 -0.359 0.000 0.821 152 A HN 0.273 nan 8.150 nan 0.000 0.443 153 M N 0.177 119.742 119.600 -0.057 0.000 2.300 153 M HA 0.337 4.817 4.480 -0.000 0.000 0.348 153 M C -0.797 175.486 176.300 -0.029 0.000 1.151 153 M CA -0.635 54.649 55.300 -0.026 0.000 1.046 153 M CB 0.936 33.533 32.600 -0.006 0.000 1.647 153 M HN 0.299 nan 8.290 nan 0.000 0.451 154 N N 2.542 121.232 118.700 -0.018 0.000 2.663 154 N HA -0.147 4.593 4.740 -0.000 0.000 0.263 154 N C -1.746 173.752 175.510 -0.019 0.000 1.109 154 N CA 0.556 53.596 53.050 -0.018 0.000 0.701 154 N CB -1.794 36.679 38.487 -0.024 0.000 0.879 154 N HN 0.964 nan 8.380 nan 0.000 0.550 155 N N -0.412 118.281 118.700 -0.011 0.000 2.331 155 N HA 0.501 5.241 4.740 -0.000 0.000 0.280 155 N C 0.168 175.680 175.510 0.004 0.000 1.155 155 N CA -0.677 52.373 53.050 0.000 0.000 0.822 155 N CB 1.130 39.623 38.487 0.009 0.000 1.619 155 N HN 0.144 nan 8.380 nan 0.000 0.476 156 I N 0.000 120.574 120.570 0.006 0.000 2.984 156 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 156 I CA 0.000 61.301 61.300 0.001 0.000 1.566 156 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 156 I HN 0.000 nan 8.210 nan 0.000 0.494