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 3efe_1_C DATA FIRST_RESID 4 DATA SEQUENCE KKAFLYVFNT MSDWEYGYLI AELNSGRYFK KDLAPLKVIT VGANKEMITT DATA SEQUENCE MGGLRIKPDI SLDECTLESK DLLILPGGTT WSEEIHQPIL ERIGQALKIG DATA SEQUENCE TIVAAICGAT DALANMGYLD TRKHTSNNLE YTKMVCPNYK GEKFYELGPA DATA SEQUENCE VSDANLVTAS GIAPLEFAME VLKKIDVFTL DALHSWYNLN KTHKPEYFFQ DATA SEQUENCE LMNSIN 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.560 176.600 -0.067 0.000 0.988 4 K CA 0.000 56.268 56.287 -0.031 0.000 0.838 4 K CB 0.000 32.481 32.500 -0.031 0.000 1.064 5 K N 0.902 121.232 120.400 -0.118 0.000 2.400 5 K HA 0.828 5.148 4.320 -0.000 0.000 0.246 5 K C -1.209 175.184 176.600 -0.345 0.000 0.995 5 K CA -1.139 54.974 56.287 -0.289 0.000 0.840 5 K CB 2.251 34.450 32.500 -0.502 0.000 1.293 5 K HN 0.557 nan 8.250 nan 0.000 0.445 6 A N 1.878 124.422 122.820 -0.460 0.000 2.332 6 A HA 0.658 4.978 4.320 -0.000 0.000 0.300 6 A C -1.478 175.868 177.584 -0.397 0.000 1.153 6 A CA -0.592 51.270 52.037 -0.291 0.000 0.764 6 A CB 0.119 19.048 19.000 -0.118 0.000 1.174 6 A HN 0.510 nan 8.150 nan 0.000 0.467 7 F N 1.857 121.830 119.950 0.039 0.000 2.458 7 F HA 0.583 5.110 4.527 -0.000 0.000 0.336 7 F C -0.105 175.736 175.800 0.068 0.000 1.114 7 F CA -0.885 57.146 58.000 0.052 0.000 0.987 7 F CB 2.063 41.099 39.000 0.059 0.000 1.130 7 F HN 0.427 nan 8.300 nan 0.000 0.458 8 L N 5.034 126.392 121.223 0.225 0.000 2.294 8 L HA 0.418 4.758 4.340 -0.000 0.000 0.283 8 L C -1.091 175.899 176.870 0.200 0.000 1.015 8 L CA -0.744 54.182 54.840 0.142 0.000 0.831 8 L CB 0.193 42.233 42.059 -0.032 0.000 1.217 8 L HN 0.507 nan 8.230 nan 0.000 0.420 9 Y N 5.634 126.024 120.300 0.151 0.000 2.650 9 Y HA 0.370 4.920 4.550 0.000 0.000 0.331 9 Y C -0.191 175.824 175.900 0.191 0.000 1.165 9 Y CA -0.064 58.154 58.100 0.198 0.000 1.473 9 Y CB 0.409 39.037 38.460 0.280 0.000 1.224 9 Y HN 0.460 nan 8.280 nan 0.000 0.533 10 V N 6.214 126.002 119.914 -0.210 0.000 2.581 10 V HA 0.872 4.992 4.120 -0.000 0.000 0.303 10 V C -0.977 174.887 176.094 -0.385 0.000 1.041 10 V CA -1.049 61.053 62.300 -0.330 0.000 0.907 10 V CB 1.412 33.101 31.823 -0.223 0.000 0.994 10 V HN 0.781 nan 8.190 nan 0.000 0.442 11 F N 0.315 119.998 119.950 -0.444 0.000 2.725 11 F HA 0.554 5.081 4.527 0.000 0.000 0.311 11 F C -0.927 174.742 175.800 -0.218 0.000 1.121 11 F CA -1.336 56.429 58.000 -0.392 0.000 0.978 11 F CB 0.458 39.112 39.000 -0.575 0.000 1.274 11 F HN 0.572 nan 8.300 nan 0.000 0.440 12 N N 1.030 119.748 118.700 0.031 0.000 2.407 12 N HA 0.386 5.126 4.740 -0.000 0.000 0.250 12 N C 0.180 175.696 175.510 0.010 0.000 1.236 12 N CA 1.313 54.353 53.050 -0.017 0.000 0.879 12 N CB 0.560 39.054 38.487 0.012 0.000 1.088 12 N HN 0.948 nan 8.380 nan 0.000 0.450 13 T N -0.910 113.609 114.554 -0.058 0.000 5.983 13 T HA -0.204 4.146 4.350 -0.000 0.000 0.274 13 T C 0.147 174.759 174.700 -0.148 0.000 2.195 13 T CA 0.886 62.973 62.100 -0.022 0.000 3.709 13 T CB -1.423 67.501 68.868 0.093 0.000 0.873 13 T HN 0.718 nan 8.240 nan 0.000 1.045 14 M N 1.181 120.498 119.600 -0.473 0.000 2.260 14 M HA 0.435 4.915 4.480 -0.000 0.000 0.348 14 M C 0.046 176.195 176.300 -0.253 0.000 1.342 14 M CA 0.411 55.330 55.300 -0.635 0.000 1.040 14 M CB 0.330 32.327 32.600 -1.006 0.000 1.810 14 M HN 0.058 nan 8.290 nan 0.000 0.453 15 S N 3.393 118.920 115.700 -0.287 0.000 2.423 15 S HA 0.078 4.548 4.470 -0.000 0.000 0.302 15 S C 0.153 174.268 174.600 -0.808 0.000 1.143 15 S CA -0.593 57.235 58.200 -0.621 0.000 1.080 15 S CB 0.330 62.873 63.200 -1.096 0.000 1.081 15 S HN 0.738 nan 8.310 nan 0.000 0.522 16 D N 2.023 122.141 120.400 -0.470 0.000 2.158 16 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 16 D C 1.533 177.384 176.300 -0.749 0.000 0.995 16 D CA 1.335 55.024 54.000 -0.519 0.000 0.846 16 D CB -0.114 40.625 40.800 -0.101 0.000 0.941 16 D HN 0.927 nan 8.370 nan 0.000 0.456 17 W N 1.163 122.241 121.300 -0.370 0.000 2.800 17 W HA 0.170 4.830 4.660 -0.000 0.000 0.249 17 W C 1.348 177.724 176.519 -0.239 0.000 1.294 17 W CA 0.071 57.249 57.345 -0.277 0.000 1.402 17 W CB -0.305 29.069 29.460 -0.143 0.000 1.126 17 W HN -0.099 nan 8.180 nan 0.000 0.652 18 E N 0.108 119.734 120.200 -0.956 0.000 2.230 18 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 18 E C 1.284 177.803 176.600 -0.136 0.000 0.987 18 E CA 1.329 57.374 56.400 -0.592 0.000 0.841 18 E CB -0.283 28.980 29.700 -0.729 0.000 0.783 18 E HN 0.634 nan 8.360 nan 0.000 0.481 19 Y N -2.911 117.399 120.300 0.018 0.000 2.500 19 Y HA 0.511 5.061 4.550 -0.000 0.000 0.246 19 Y C 1.781 177.778 175.900 0.161 0.000 1.146 19 Y CA -0.075 58.129 58.100 0.174 0.000 1.230 19 Y CB -0.552 37.984 38.460 0.127 0.000 1.214 19 Y HN -0.130 nan 8.280 nan 0.000 0.526 20 G N 0.533 109.327 108.800 -0.009 0.000 2.402 20 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 20 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 20 G C 1.096 176.085 174.900 0.147 0.000 1.162 20 G CA 0.979 46.106 45.100 0.045 0.000 0.777 20 G HN 0.384 nan 8.290 nan 0.000 0.539 21 Y N 0.074 120.520 120.300 0.244 0.000 2.097 21 Y HA -0.078 4.472 4.550 0.000 0.000 0.282 21 Y C 2.642 178.723 175.900 0.303 0.000 1.152 21 Y CA 1.217 59.524 58.100 0.346 0.000 1.136 21 Y CB -0.850 37.878 38.460 0.446 0.000 0.975 21 Y HN 0.195 nan 8.280 nan 0.000 0.498 22 L N 0.733 122.210 121.223 0.424 0.000 2.005 22 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 22 L C 2.279 179.259 176.870 0.183 0.000 1.072 22 L CA 1.777 56.754 54.840 0.229 0.000 0.744 22 L CB -1.140 41.017 42.059 0.163 0.000 0.895 22 L HN 0.386 nan 8.230 nan 0.000 0.433 23 I N -2.358 118.343 120.570 0.219 0.000 2.361 23 I HA -0.137 4.033 4.170 -0.000 0.000 0.251 23 I C 2.308 178.495 176.117 0.117 0.000 1.133 23 I CA 1.454 62.845 61.300 0.151 0.000 1.413 23 I CB -0.912 37.177 38.000 0.148 0.000 1.073 23 I HN 0.194 nan 8.210 nan 0.000 0.424 24 A N 1.317 124.227 122.820 0.150 0.000 1.898 24 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 24 A C 2.247 179.878 177.584 0.078 0.000 1.181 24 A CA 1.507 53.611 52.037 0.112 0.000 0.620 24 A CB -0.517 18.572 19.000 0.149 0.000 0.819 24 A HN 0.494 nan 8.150 nan 0.000 0.442 25 E N 0.182 120.467 120.200 0.141 0.000 2.110 25 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 25 E C 2.066 178.695 176.600 0.048 0.000 0.988 25 E CA 0.861 57.328 56.400 0.112 0.000 0.804 25 E CB -0.446 29.349 29.700 0.158 0.000 0.745 25 E HN 0.671 nan 8.360 nan 0.000 0.458 26 L N 0.870 122.150 121.223 0.095 0.000 2.023 26 L HA -0.152 4.188 4.340 -0.000 0.000 0.205 26 L C 2.380 179.218 176.870 -0.055 0.000 1.073 26 L CA 1.172 56.097 54.840 0.141 0.000 0.745 26 L CB -0.469 41.673 42.059 0.137 0.000 0.900 26 L HN 0.114 nan 8.230 nan 0.000 0.435 27 N N -0.150 118.519 118.700 -0.050 0.000 2.166 27 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 27 N C 1.990 177.406 175.510 -0.158 0.000 1.019 27 N CA 1.685 54.684 53.050 -0.085 0.000 0.856 27 N CB -0.004 38.459 38.487 -0.039 0.000 0.993 27 N HN 0.354 nan 8.380 nan 0.000 0.426 28 S N -1.529 114.054 115.700 -0.194 0.000 2.395 28 S HA 0.125 4.595 4.470 -0.000 0.000 0.225 28 S C 1.659 176.016 174.600 -0.405 0.000 1.027 28 S CA 0.882 58.941 58.200 -0.235 0.000 0.965 28 S CB -0.761 62.323 63.200 -0.193 0.000 0.812 28 S HN 0.501 nan 8.310 nan 0.000 0.482 29 G N 2.732 111.115 108.800 -0.696 0.000 2.179 29 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.257 29 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.257 29 G C 0.837 175.282 174.900 -0.758 0.000 1.010 29 G CA 0.600 44.922 45.100 -1.298 0.000 0.736 29 G HN 0.833 nan 8.290 nan 0.000 0.513 30 R N -1.597 118.564 120.500 -0.565 0.000 2.189 30 R HA 0.065 4.405 4.340 -0.000 0.000 0.218 30 R C 1.281 177.325 176.300 -0.426 0.000 1.074 30 R CA 1.534 57.336 56.100 -0.497 0.000 0.991 30 R CB -0.144 29.784 30.300 -0.620 0.000 0.883 30 R HN 0.455 nan 8.270 nan 0.000 0.457 31 Y N 0.076 120.225 120.300 -0.251 0.000 2.660 31 Y HA 0.388 4.938 4.550 0.000 0.000 0.254 31 Y C -0.200 175.383 175.900 -0.528 0.000 1.176 31 Y CA -2.085 55.726 58.100 -0.482 0.000 1.195 31 Y CB -0.179 37.802 38.460 -0.797 0.000 1.190 31 Y HN -0.127 nan 8.280 nan 0.000 0.535 32 F N 1.806 121.591 119.950 -0.276 0.000 2.529 32 F HA 0.103 4.630 4.527 0.000 0.000 0.365 32 F C 1.047 176.795 175.800 -0.086 0.000 1.102 32 F CA -0.952 56.985 58.000 -0.105 0.000 1.271 32 F CB 0.580 39.575 39.000 -0.008 0.000 1.120 32 F HN -0.168 nan 8.300 nan 0.000 0.579 33 K N 3.230 123.692 120.400 0.102 0.000 2.539 33 K HA -0.179 4.141 4.320 -0.000 0.000 0.271 33 K C 0.837 177.485 176.600 0.080 0.000 1.004 33 K CA 0.168 56.488 56.287 0.056 0.000 1.117 33 K CB 0.341 32.853 32.500 0.020 0.000 0.815 33 K HN 0.514 nan 8.250 nan 0.000 0.481 34 K N 2.492 122.921 120.400 0.048 0.000 2.283 34 K HA -0.122 4.198 4.320 -0.000 0.000 0.202 34 K C 0.981 177.607 176.600 0.044 0.000 1.048 34 K CA 1.274 57.587 56.287 0.043 0.000 0.948 34 K CB -0.085 32.429 32.500 0.024 0.000 0.742 34 K HN 0.651 nan 8.250 nan 0.000 0.458 35 D N 0.454 120.877 120.400 0.039 0.000 2.310 35 D HA -0.116 4.524 4.640 -0.000 0.000 0.212 35 D C 0.685 177.016 176.300 0.052 0.000 0.965 35 D CA 0.374 54.394 54.000 0.034 0.000 0.879 35 D CB -0.013 40.798 40.800 0.018 0.000 0.921 35 D HN 0.147 nan 8.370 nan 0.000 0.510 36 L N 0.992 122.271 121.223 0.094 0.000 2.289 36 L HA 0.477 4.817 4.340 -0.000 0.000 0.285 36 L C 0.457 177.441 176.870 0.191 0.000 1.049 36 L CA -0.968 53.959 54.840 0.144 0.000 0.804 36 L CB 1.687 43.844 42.059 0.163 0.000 1.195 36 L HN -0.122 nan 8.230 nan 0.000 0.428 37 A N 4.820 127.725 122.820 0.141 0.000 2.351 37 A HA 0.584 4.904 4.320 -0.000 0.000 0.257 37 A C -2.249 175.420 177.584 0.142 0.000 1.087 37 A CA -1.208 50.885 52.037 0.093 0.000 0.798 37 A CB -0.314 18.716 19.000 0.049 0.000 1.033 37 A HN 0.471 nan 8.150 nan 0.000 0.488 38 P HA 0.112 nan 4.420 nan 0.000 0.267 38 P C -0.711 176.616 177.300 0.045 0.000 1.201 38 P CA -0.054 62.957 63.100 -0.148 0.000 0.775 38 P CB 0.260 31.836 31.700 -0.207 0.000 0.854 39 L N 3.392 124.684 121.223 0.116 0.000 2.287 39 L HA 0.234 4.574 4.340 -0.000 0.000 0.280 39 L C 0.036 176.910 176.870 0.007 0.000 1.055 39 L CA -0.323 54.588 54.840 0.118 0.000 0.863 39 L CB -0.385 41.810 42.059 0.227 0.000 1.245 39 L HN 0.110 nan 8.230 nan 0.000 0.432 40 K N 3.377 123.756 120.400 -0.035 0.000 2.401 40 K HA 0.227 4.547 4.320 -0.000 0.000 0.278 40 K C -0.719 175.831 176.600 -0.082 0.000 1.018 40 K CA -0.257 55.997 56.287 -0.056 0.000 0.981 40 K CB 1.358 33.826 32.500 -0.053 0.000 0.933 40 K HN 0.334 nan 8.250 nan 0.000 0.477 41 V N 5.643 125.522 119.914 -0.059 0.000 2.368 41 V HA 0.103 4.223 4.120 -0.000 0.000 0.266 41 V C 0.430 176.497 176.094 -0.045 0.000 1.045 41 V CA -0.663 61.601 62.300 -0.059 0.000 0.899 41 V CB 0.621 32.432 31.823 -0.019 0.000 1.006 41 V HN 0.459 nan 8.190 nan 0.000 0.470 42 I N 5.171 125.701 120.570 -0.067 0.000 2.363 42 I HA 0.159 4.329 4.170 -0.000 0.000 0.292 42 I C 1.028 177.227 176.117 0.137 0.000 1.075 42 I CA 0.127 61.452 61.300 0.041 0.000 1.333 42 I CB 0.871 38.924 38.000 0.088 0.000 1.415 42 I HN 0.666 nan 8.210 nan 0.000 0.502 43 T N 3.888 118.495 114.554 0.089 0.000 2.779 43 T HA 0.385 4.735 4.350 -0.000 0.000 0.296 43 T C -0.023 174.753 174.700 0.127 0.000 0.938 43 T CA -0.690 61.457 62.100 0.079 0.000 1.119 43 T CB 1.349 70.216 68.868 -0.001 0.000 0.891 43 T HN 0.425 nan 8.240 nan 0.000 0.526 44 V N 3.166 123.187 119.914 0.177 0.000 2.357 44 V HA 0.816 4.936 4.120 -0.000 0.000 0.284 44 V C 0.428 176.646 176.094 0.205 0.000 1.018 44 V CA -0.226 62.181 62.300 0.178 0.000 0.841 44 V CB 0.706 32.621 31.823 0.153 0.000 0.991 44 V HN 1.168 nan 8.190 nan 0.000 0.437 45 G N 3.888 112.762 108.800 0.124 0.000 2.580 45 G HA2 0.542 4.502 3.960 -0.000 0.000 0.278 45 G HA3 0.542 4.502 3.960 -0.000 0.000 0.278 45 G C 0.875 175.912 174.900 0.228 0.000 1.212 45 G CA -0.158 45.007 45.100 0.109 0.000 0.939 45 G HN 1.438 nan 8.290 nan 0.000 0.513 46 A N -0.057 122.906 122.820 0.238 0.000 1.898 46 A HA 0.111 4.431 4.320 -0.000 0.000 0.214 46 A C 1.321 178.962 177.584 0.095 0.000 1.183 46 A CA 1.311 53.473 52.037 0.208 0.000 0.622 46 A CB -0.481 18.633 19.000 0.190 0.000 0.824 46 A HN 0.812 nan 8.150 nan 0.000 0.444 47 N N -1.765 116.973 118.700 0.064 0.000 3.002 47 N HA 0.330 5.070 4.740 -0.000 0.000 0.331 47 N C -0.724 174.804 175.510 0.031 0.000 1.384 47 N CA -0.765 52.306 53.050 0.036 0.000 0.780 47 N CB 0.858 39.356 38.487 0.018 0.000 1.492 47 N HN -0.039 nan 8.380 nan 0.000 0.608 48 K N -0.341 120.071 120.400 0.019 0.000 2.500 48 K HA 0.109 4.429 4.320 -0.000 0.000 0.206 48 K C -0.551 176.052 176.600 0.005 0.000 1.034 48 K CA -0.064 56.232 56.287 0.015 0.000 1.179 48 K CB 0.081 32.590 32.500 0.015 0.000 0.884 48 K HN 0.448 nan 8.250 nan 0.000 0.493 49 E N 1.373 121.574 120.200 0.001 0.000 2.313 49 E HA 0.091 4.441 4.350 -0.000 0.000 0.276 49 E C -0.120 176.472 176.600 -0.013 0.000 1.031 49 E CA -0.238 56.159 56.400 -0.006 0.000 0.857 49 E CB 0.628 30.323 29.700 -0.007 0.000 1.040 49 E HN 0.027 nan 8.360 nan 0.000 0.408 50 M N 4.707 124.298 119.600 -0.015 0.000 2.284 50 M HA 0.051 4.531 4.480 -0.000 0.000 0.351 50 M C 0.019 176.302 176.300 -0.029 0.000 1.443 50 M CA 0.190 55.478 55.300 -0.021 0.000 1.031 50 M CB -0.526 32.065 32.600 -0.016 0.000 1.893 50 M HN 0.495 nan 8.290 nan 0.000 0.456 51 I N 1.052 121.596 120.570 -0.045 0.000 3.062 51 I HA 0.625 4.795 4.170 -0.000 0.000 0.316 51 I C -0.197 175.886 176.117 -0.056 0.000 1.041 51 I CA -0.335 60.931 61.300 -0.057 0.000 1.069 51 I CB 1.595 39.541 38.000 -0.090 0.000 1.300 51 I HN 0.446 nan 8.210 nan 0.000 0.518 52 T N 1.764 116.283 114.554 -0.058 0.000 2.847 52 T HA 0.456 4.806 4.350 -0.000 0.000 0.291 52 T C 0.006 174.666 174.700 -0.067 0.000 0.998 52 T CA -0.516 61.556 62.100 -0.047 0.000 0.967 52 T CB 0.704 69.557 68.868 -0.025 0.000 0.954 52 T HN 1.016 nan 8.240 nan 0.000 0.441 53 T N 1.186 115.699 114.554 -0.067 0.000 2.748 53 T HA 0.176 4.526 4.350 -0.000 0.000 0.304 53 T C 1.683 176.363 174.700 -0.033 0.000 1.041 53 T CA -0.599 61.455 62.100 -0.076 0.000 1.033 53 T CB 0.469 69.318 68.868 -0.031 0.000 0.995 53 T HN 0.607 nan 8.240 nan 0.000 0.536 54 M N 1.036 120.624 119.600 -0.021 0.000 2.202 54 M HA -0.004 4.476 4.480 -0.000 0.000 0.262 54 M C 1.991 178.323 176.300 0.054 0.000 1.063 54 M CA 2.212 57.534 55.300 0.036 0.000 1.097 54 M CB -0.840 31.812 32.600 0.088 0.000 1.382 54 M HN 0.903 nan 8.290 nan 0.000 0.413 55 G N -1.440 107.391 108.800 0.051 0.000 2.920 55 G HA2 0.285 4.245 3.960 -0.000 0.000 0.208 55 G HA3 0.285 4.245 3.960 -0.000 0.000 0.208 55 G C 0.905 175.820 174.900 0.025 0.000 1.159 55 G CA 0.421 45.550 45.100 0.048 0.000 0.784 55 G HN 0.753 nan 8.290 nan 0.000 0.535 56 G N -0.508 108.299 108.800 0.013 0.000 2.141 56 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.231 56 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.231 56 G C 0.302 175.202 174.900 -0.001 0.000 0.984 56 G CA -0.060 45.043 45.100 0.005 0.000 0.660 56 G HN 0.432 nan 8.290 nan 0.000 0.525 57 L N 1.445 122.668 121.223 -0.001 0.000 2.367 57 L HA 0.454 4.794 4.340 -0.000 0.000 0.275 57 L C 0.671 177.532 176.870 -0.015 0.000 1.129 57 L CA -0.734 54.104 54.840 -0.003 0.000 0.839 57 L CB 0.573 42.636 42.059 0.006 0.000 1.133 57 L HN 0.014 nan 8.230 nan 0.000 0.453 58 R N 5.267 125.759 120.500 -0.014 0.000 2.196 58 R HA 0.504 4.844 4.340 -0.000 0.000 0.340 58 R C -0.625 175.662 176.300 -0.022 0.000 1.043 58 R CA -0.240 55.849 56.100 -0.019 0.000 0.883 58 R CB 0.606 30.898 30.300 -0.013 0.000 1.078 58 R HN 0.544 nan 8.270 nan 0.000 0.462 59 I N 2.506 123.056 120.570 -0.034 0.000 2.418 59 I HA 0.203 4.373 4.170 -0.000 0.000 0.287 59 I C 0.221 176.317 176.117 -0.035 0.000 1.008 59 I CA -0.972 60.306 61.300 -0.038 0.000 1.104 59 I CB 1.912 39.874 38.000 -0.062 0.000 1.264 59 I HN 0.194 nan 8.210 nan 0.000 0.438 60 K N 8.727 129.114 120.400 -0.023 0.000 2.338 60 K HA 0.330 4.650 4.320 -0.000 0.000 0.290 60 K C -2.413 174.180 176.600 -0.013 0.000 1.069 60 K CA -1.174 55.104 56.287 -0.015 0.000 0.941 60 K CB 0.499 32.994 32.500 -0.007 0.000 1.023 60 K HN 0.146 nan 8.250 nan 0.000 0.477 61 P HA -0.016 nan 4.420 nan 0.000 0.265 61 P C -0.339 176.973 177.300 0.020 0.000 1.193 61 P CA -0.085 63.017 63.100 0.003 0.000 0.765 61 P CB 0.767 32.473 31.700 0.009 0.000 0.823 62 D N 1.950 122.370 120.400 0.034 0.000 2.117 62 D HA -0.061 4.579 4.640 -0.000 0.000 0.197 62 D C 1.189 177.521 176.300 0.053 0.000 0.987 62 D CA 1.523 55.549 54.000 0.043 0.000 0.829 62 D CB 0.074 40.908 40.800 0.057 0.000 0.961 62 D HN 0.448 nan 8.370 nan 0.000 0.460 63 I N -3.180 117.431 120.570 0.069 0.000 3.343 63 I HA 0.433 4.603 4.170 -0.000 0.000 0.315 63 I C -0.575 175.577 176.117 0.059 0.000 1.153 63 I CA -1.090 60.248 61.300 0.064 0.000 0.952 63 I CB 2.305 40.354 38.000 0.081 0.000 1.287 63 I HN -0.201 nan 8.210 nan 0.000 0.472 64 S N 1.412 117.139 115.700 0.044 0.000 2.638 64 S HA 0.397 4.867 4.470 -0.000 0.000 0.298 64 S C 0.609 175.226 174.600 0.028 0.000 1.111 64 S CA -0.706 57.521 58.200 0.045 0.000 1.027 64 S CB 1.922 65.141 63.200 0.032 0.000 1.064 64 S HN 0.864 nan 8.310 nan 0.000 0.525 65 L N 0.960 122.206 121.223 0.039 0.000 2.081 65 L HA -0.073 4.267 4.340 -0.000 0.000 0.212 65 L C 1.375 178.221 176.870 -0.041 0.000 1.080 65 L CA 2.156 56.993 54.840 -0.005 0.000 0.754 65 L CB -0.973 41.093 42.059 0.012 0.000 0.893 65 L HN 0.779 nan 8.230 nan 0.000 0.433 66 D N -0.559 119.830 120.400 -0.019 0.000 2.234 66 D HA -0.117 4.523 4.640 -0.000 0.000 0.205 66 D C 1.962 178.246 176.300 -0.026 0.000 0.962 66 D CA 0.880 54.866 54.000 -0.024 0.000 0.855 66 D CB -0.045 40.748 40.800 -0.011 0.000 0.951 66 D HN 0.526 nan 8.370 nan 0.000 0.500 67 E N -0.300 119.890 120.200 -0.017 0.000 2.463 67 E HA -0.068 4.282 4.350 -0.000 0.000 0.201 67 E C 0.312 176.893 176.600 -0.033 0.000 1.045 67 E CA 0.111 56.505 56.400 -0.009 0.000 0.872 67 E CB 0.147 29.855 29.700 0.013 0.000 0.797 67 E HN 0.139 nan 8.360 nan 0.000 0.538 68 C N 0.892 120.134 119.300 -0.098 0.000 2.303 68 C HA 0.399 4.859 4.460 -0.000 0.000 0.326 68 C C 0.039 174.900 174.990 -0.215 0.000 1.285 68 C CA -0.401 58.476 59.018 -0.236 0.000 1.675 68 C CB 0.479 27.961 27.740 -0.431 0.000 2.289 68 C HN 0.005 nan 8.230 nan 0.000 0.512 69 T N 7.231 121.678 114.554 -0.177 0.000 2.792 69 T HA 0.472 4.822 4.350 -0.000 0.000 0.280 69 T C -0.425 174.224 174.700 -0.085 0.000 0.990 69 T CA -0.214 61.830 62.100 -0.093 0.000 0.960 69 T CB 0.981 69.846 68.868 -0.005 0.000 0.939 69 T HN 0.613 nan 8.240 nan 0.000 0.439 70 L N 3.412 124.590 121.223 -0.075 0.000 2.371 70 L HA 0.424 4.763 4.340 -0.000 0.000 0.262 70 L C 0.602 177.485 176.870 0.021 0.000 1.054 70 L CA -0.702 54.129 54.840 -0.015 0.000 0.924 70 L CB 0.431 42.449 42.059 -0.070 0.000 1.295 70 L HN 0.554 nan 8.230 nan 0.000 0.441 71 E N 0.803 121.040 120.200 0.062 0.000 2.416 71 E HA 0.091 4.441 4.350 -0.000 0.000 0.254 71 E C 0.320 176.940 176.600 0.035 0.000 1.241 71 E CA 0.142 56.567 56.400 0.042 0.000 0.969 71 E CB 0.658 30.388 29.700 0.051 0.000 0.999 71 E HN 0.384 nan 8.360 nan 0.000 0.481 72 S N 0.905 116.615 115.700 0.016 0.000 2.549 72 S HA 0.024 4.494 4.470 -0.000 0.000 0.283 72 S C -0.335 174.270 174.600 0.008 0.000 1.320 72 S CA 0.020 58.223 58.200 0.006 0.000 1.058 72 S CB 0.004 63.202 63.200 -0.004 0.000 0.882 72 S HN 0.542 nan 8.310 nan 0.000 0.498 73 K N 1.139 121.540 120.400 0.001 0.000 3.130 73 K HA -0.163 4.157 4.320 -0.000 0.000 0.282 73 K C -0.550 176.052 176.600 0.004 0.000 1.145 73 K CA 1.034 57.317 56.287 -0.007 0.000 0.831 73 K CB -1.790 30.699 32.500 -0.019 0.000 1.226 73 K HN 0.658 nan 8.250 nan 0.000 0.478 74 D N 0.552 120.975 120.400 0.038 0.000 2.371 74 D HA 0.294 4.934 4.640 -0.000 0.000 0.242 74 D C 0.118 176.455 176.300 0.063 0.000 1.218 74 D CA -0.165 53.876 54.000 0.068 0.000 0.945 74 D CB 0.635 41.558 40.800 0.205 0.000 1.137 74 D HN 0.059 nan 8.370 nan 0.000 0.464 75 L N 1.249 122.512 121.223 0.066 0.000 2.362 75 L HA 0.476 4.816 4.340 -0.000 0.000 0.275 75 L C -1.738 175.232 176.870 0.165 0.000 0.998 75 L CA -0.784 54.093 54.840 0.062 0.000 0.820 75 L CB 1.575 43.631 42.059 -0.005 0.000 1.270 75 L HN 0.186 nan 8.230 nan 0.000 0.415 76 L N 6.215 127.534 121.223 0.161 0.000 2.325 76 L HA 0.650 4.990 4.340 -0.000 0.000 0.281 76 L C -1.153 175.821 176.870 0.173 0.000 1.004 76 L CA -0.114 54.850 54.840 0.207 0.000 0.823 76 L CB 1.374 43.524 42.059 0.151 0.000 1.236 76 L HN 0.593 nan 8.230 nan 0.000 0.415 77 I N 6.186 126.885 120.570 0.215 0.000 2.336 77 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 77 I C -0.742 175.568 176.117 0.321 0.000 0.991 77 I CA -0.418 61.039 61.300 0.262 0.000 1.227 77 I CB 1.252 39.396 38.000 0.240 0.000 1.366 77 I HN 0.451 nan 8.210 nan 0.000 0.466 78 L N 8.518 129.950 121.223 0.349 0.000 2.324 78 L HA 0.471 4.811 4.340 -0.000 0.000 0.274 78 L C -2.420 174.695 176.870 0.410 0.000 1.012 78 L CA -1.776 53.312 54.840 0.414 0.000 0.859 78 L CB 1.084 43.287 42.059 0.240 0.000 1.224 78 L HN 0.282 nan 8.230 nan 0.000 0.429 79 P HA 0.150 nan 4.420 nan 0.000 0.274 79 P C 0.175 177.804 177.300 0.548 0.000 1.256 79 P CA -0.292 63.055 63.100 0.412 0.000 0.795 79 P CB 0.644 32.554 31.700 0.350 0.000 1.038 80 G N -1.032 107.925 108.800 0.263 0.000 2.537 80 G HA2 0.566 4.526 3.960 -0.000 0.000 0.273 80 G HA3 0.566 4.526 3.960 -0.000 0.000 0.273 80 G C -0.310 174.821 174.900 0.384 0.000 1.189 80 G CA -0.263 45.038 45.100 0.336 0.000 0.881 80 G HN 0.692 nan 8.290 nan 0.000 0.535 81 G N -1.541 107.532 108.800 0.455 0.000 2.495 81 G HA2 0.492 4.452 3.960 -0.000 0.000 0.294 81 G HA3 0.492 4.452 3.960 -0.000 0.000 0.294 81 G C 0.004 175.071 174.900 0.278 0.000 1.397 81 G CA 0.334 45.617 45.100 0.305 0.000 0.790 81 G HN 1.072 nan 8.290 nan 0.000 0.486 82 T N -2.306 112.368 114.554 0.200 0.000 3.327 82 T HA 0.449 4.799 4.350 -0.000 0.000 0.241 82 T C 0.557 175.353 174.700 0.161 0.000 0.907 82 T CA 0.467 62.675 62.100 0.181 0.000 0.931 82 T CB 0.196 69.149 68.868 0.142 0.000 1.112 82 T HN 0.427 nan 8.240 nan 0.000 0.589 83 T N -0.785 113.856 114.554 0.146 0.000 3.326 83 T HA 0.186 4.536 4.350 -0.000 0.000 0.302 83 T C 0.465 175.277 174.700 0.186 0.000 0.908 83 T CA -0.618 61.563 62.100 0.134 0.000 0.933 83 T CB -0.215 68.738 68.868 0.142 0.000 1.194 83 T HN 0.566 nan 8.240 nan 0.000 0.585 84 W N 1.647 123.018 121.300 0.119 0.000 2.699 84 W HA 0.030 4.690 4.660 0.000 0.000 0.249 84 W C 2.208 178.802 176.519 0.125 0.000 1.280 84 W CA 0.173 57.530 57.345 0.019 0.000 1.345 84 W CB 0.199 29.614 29.460 -0.074 0.000 1.128 84 W HN 0.193 nan 8.180 nan 0.000 0.642 85 S N -0.278 115.620 115.700 0.329 0.000 2.406 85 S HA -0.079 4.391 4.470 -0.000 0.000 0.228 85 S C 0.564 175.265 174.600 0.169 0.000 1.020 85 S CA 0.575 58.900 58.200 0.208 0.000 0.965 85 S CB -0.263 63.023 63.200 0.145 0.000 0.798 85 S HN 0.268 nan 8.310 nan 0.000 0.488 86 E N 1.118 121.412 120.200 0.158 0.000 2.425 86 E HA 0.036 4.386 4.350 -0.000 0.000 0.258 86 E C 0.838 177.429 176.600 -0.014 0.000 1.151 86 E CA -0.038 56.384 56.400 0.037 0.000 0.958 86 E CB 0.395 30.062 29.700 -0.054 0.000 0.968 86 E HN 0.354 nan 8.360 nan 0.000 0.451 87 E N 0.745 120.903 120.200 -0.071 0.000 2.072 87 E HA -0.157 4.193 4.350 -0.000 0.000 0.190 87 E C 1.998 178.535 176.600 -0.106 0.000 0.982 87 E CA 0.430 56.796 56.400 -0.056 0.000 0.803 87 E CB -0.060 29.611 29.700 -0.049 0.000 0.755 87 E HN 0.518 nan 8.360 nan 0.000 0.453 88 I N 1.040 121.473 120.570 -0.230 0.000 2.300 88 I HA -0.342 3.828 4.170 -0.000 0.000 0.252 88 I C 1.546 177.542 176.117 -0.202 0.000 1.119 88 I CA 1.652 62.797 61.300 -0.258 0.000 1.384 88 I CB -0.003 37.776 38.000 -0.368 0.000 1.062 88 I HN 0.191 nan 8.210 nan 0.000 0.426 89 H N -1.472 117.590 119.070 -0.014 0.000 2.551 89 H HA -0.040 4.516 4.556 -0.000 0.000 0.266 89 H C 1.980 177.323 175.328 0.026 0.000 0.964 89 H CA 0.236 56.278 56.048 -0.008 0.000 1.180 89 H CB 0.243 29.998 29.762 -0.013 0.000 1.408 89 H HN 0.284 nan 8.280 nan 0.000 0.563 90 Q N 1.164 121.033 119.800 0.116 0.000 2.124 90 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 90 Q C -0.765 175.267 176.000 0.053 0.000 0.977 90 Q CA 1.441 57.296 55.803 0.088 0.000 0.850 90 Q CB -0.720 28.049 28.738 0.053 0.000 0.901 90 Q HN 0.389 nan 8.270 nan 0.000 0.429 91 P HA -0.171 nan 4.420 nan 0.000 0.214 91 P C 1.367 178.655 177.300 -0.020 0.000 1.163 91 P CA 1.152 64.254 63.100 0.004 0.000 0.889 91 P CB -0.195 31.504 31.700 -0.001 0.000 0.790 92 I N -1.045 119.488 120.570 -0.061 0.000 2.163 92 I HA -0.239 3.931 4.170 -0.000 0.000 0.243 92 I C 1.755 177.831 176.117 -0.068 0.000 1.085 92 I CA 1.556 62.764 61.300 -0.154 0.000 1.347 92 I CB -0.409 37.308 38.000 -0.472 0.000 1.044 92 I HN -0.190 nan 8.210 nan 0.000 0.408 93 L N 0.827 122.064 121.223 0.023 0.000 2.187 93 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 93 L C 2.526 179.483 176.870 0.144 0.000 1.100 93 L CA 1.614 56.516 54.840 0.102 0.000 0.765 93 L CB -1.649 40.493 42.059 0.139 0.000 0.904 93 L HN 0.359 nan 8.230 nan 0.000 0.437 94 E N -0.594 119.653 120.200 0.079 0.000 2.021 94 E HA -0.096 4.254 4.350 -0.000 0.000 0.189 94 E C 2.247 178.865 176.600 0.030 0.000 0.980 94 E CA 0.388 56.835 56.400 0.077 0.000 0.803 94 E CB -0.203 29.520 29.700 0.038 0.000 0.766 94 E HN 0.309 nan 8.360 nan 0.000 0.449 95 R N 0.725 121.213 120.500 -0.019 0.000 2.133 95 R HA -0.124 4.216 4.340 -0.000 0.000 0.247 95 R C 2.436 178.677 176.300 -0.099 0.000 1.151 95 R CA 0.838 56.901 56.100 -0.061 0.000 0.971 95 R CB -0.910 29.338 30.300 -0.088 0.000 0.866 95 R HN 0.295 nan 8.270 nan 0.000 0.447 96 I N -0.213 120.283 120.570 -0.124 0.000 2.394 96 I HA -0.144 4.026 4.170 -0.000 0.000 0.251 96 I C 2.398 178.265 176.117 -0.417 0.000 1.136 96 I CA 1.295 62.453 61.300 -0.236 0.000 1.425 96 I CB -0.470 37.391 38.000 -0.232 0.000 1.079 96 I HN 0.234 nan 8.210 nan 0.000 0.425 97 G N 0.656 109.222 108.800 -0.390 0.000 2.408 97 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 97 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 97 G C 1.503 176.282 174.900 -0.202 0.000 1.150 97 G CA 0.689 45.514 45.100 -0.458 0.000 0.776 97 G HN 0.575 nan 8.290 nan 0.000 0.542 98 Q N -0.372 119.360 119.800 -0.114 0.000 2.376 98 Q HA 0.469 4.809 4.340 -0.000 0.000 0.206 98 Q C 2.468 178.414 176.000 -0.090 0.000 0.921 98 Q CA 0.823 56.581 55.803 -0.076 0.000 0.911 98 Q CB -0.123 28.591 28.738 -0.040 0.000 1.032 98 Q HN 0.273 nan 8.270 nan 0.000 0.510 99 A N 1.643 124.393 122.820 -0.117 0.000 1.877 99 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 99 A C 2.064 179.585 177.584 -0.106 0.000 1.186 99 A CA 1.201 53.178 52.037 -0.100 0.000 0.620 99 A CB -0.578 18.358 19.000 -0.108 0.000 0.822 99 A HN 0.341 nan 8.150 nan 0.000 0.443 100 L N 0.079 121.204 121.223 -0.164 0.000 2.043 100 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 100 L C 2.380 179.189 176.870 -0.101 0.000 1.075 100 L CA 1.996 56.744 54.840 -0.154 0.000 0.752 100 L CB -0.791 41.123 42.059 -0.241 0.000 0.891 100 L HN 0.407 nan 8.230 nan 0.000 0.432 101 K N -0.962 119.385 120.400 -0.089 0.000 2.116 101 K HA -0.075 4.245 4.320 -0.000 0.000 0.203 101 K C 2.103 178.677 176.600 -0.043 0.000 1.052 101 K CA 1.017 57.271 56.287 -0.055 0.000 0.952 101 K CB -0.155 32.320 32.500 -0.041 0.000 0.729 101 K HN 0.301 nan 8.250 nan 0.000 0.446 102 I N 0.047 120.591 120.570 -0.043 0.000 2.315 102 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 102 I C 0.939 177.039 176.117 -0.027 0.000 1.117 102 I CA 1.727 63.009 61.300 -0.031 0.000 1.404 102 I CB 0.128 38.112 38.000 -0.028 0.000 1.071 102 I HN 0.425 nan 8.210 nan 0.000 0.419 103 G N 0.567 109.347 108.800 -0.034 0.000 2.234 103 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.153 103 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.153 103 G C 0.473 175.358 174.900 -0.025 0.000 1.013 103 G CA 0.185 45.267 45.100 -0.029 0.000 0.712 103 G HN 0.510 nan 8.290 nan 0.000 0.491 104 T N 1.075 115.614 114.554 -0.025 0.000 2.907 104 T HA 0.539 4.889 4.350 -0.000 0.000 0.298 104 T C 0.780 175.470 174.700 -0.017 0.000 1.017 104 T CA -0.478 61.617 62.100 -0.008 0.000 1.118 104 T CB 0.344 69.218 68.868 0.010 0.000 0.948 104 T HN 0.307 nan 8.240 nan 0.000 0.531 105 I N 5.881 126.448 120.570 -0.006 0.000 2.379 105 I HA 0.238 4.408 4.170 -0.000 0.000 0.290 105 I C 0.550 176.666 176.117 -0.002 0.000 1.063 105 I CA -0.365 60.924 61.300 -0.017 0.000 1.351 105 I CB 0.359 38.340 38.000 -0.032 0.000 1.410 105 I HN 0.564 nan 8.210 nan 0.000 0.505 106 V N 6.116 126.023 119.914 -0.011 0.000 2.417 106 V HA 0.863 4.983 4.120 -0.000 0.000 0.291 106 V C -0.089 176.031 176.094 0.044 0.000 1.024 106 V CA -0.385 61.920 62.300 0.009 0.000 0.861 106 V CB 1.552 33.352 31.823 -0.038 0.000 0.985 106 V HN 0.809 nan 8.190 nan 0.000 0.436 107 A N 5.702 128.588 122.820 0.108 0.000 2.360 107 A HA 0.942 5.262 4.320 -0.000 0.000 0.309 107 A C 0.024 177.852 177.584 0.407 0.000 1.311 107 A CA 0.001 52.173 52.037 0.225 0.000 0.805 107 A CB 0.742 19.764 19.000 0.036 0.000 1.144 107 A HN 2.040 nan 8.150 nan 0.000 0.486 108 A N 2.559 125.582 122.820 0.339 0.000 2.350 108 A HA 0.833 5.153 4.320 -0.000 0.000 0.324 108 A C -0.627 176.911 177.584 -0.078 0.000 1.118 108 A CA -0.495 51.612 52.037 0.117 0.000 0.783 108 A CB 0.817 19.790 19.000 -0.045 0.000 1.236 108 A HN 1.217 nan 8.150 nan 0.000 0.457 109 I N 1.579 121.963 120.570 -0.310 0.000 2.689 109 I HA 0.530 4.700 4.170 -0.000 0.000 0.299 109 I C 0.569 176.549 176.117 -0.229 0.000 1.059 109 I CA -0.114 60.877 61.300 -0.514 0.000 1.055 109 I CB 1.494 38.823 38.000 -1.119 0.000 1.243 109 I HN 1.244 nan 8.210 nan 0.000 0.425 110 C N 3.771 122.976 119.300 -0.158 0.000 0.175 110 C HA -0.253 4.207 4.460 -0.000 0.000 0.017 110 C C 2.160 177.124 174.990 -0.043 0.000 0.172 110 C CA 0.977 59.964 59.018 -0.053 0.000 0.499 110 C CB -1.700 26.032 27.740 -0.013 0.000 3.212 110 C HN 1.143 nan 8.230 nan 0.000 1.118 111 G N 0.414 109.233 108.800 0.031 0.000 2.470 111 G HA2 0.194 4.154 3.960 -0.000 0.000 0.220 111 G HA3 0.194 4.154 3.960 -0.000 0.000 0.220 111 G C 1.619 176.252 174.900 -0.444 0.000 1.121 111 G CA 1.784 46.905 45.100 0.034 0.000 0.766 111 G HN 1.676 nan 8.290 nan 0.000 0.553 112 A N 0.042 122.497 122.820 -0.607 0.000 2.016 112 A HA 0.097 4.417 4.320 -0.000 0.000 0.217 112 A C 2.447 179.663 177.584 -0.614 0.000 1.162 112 A CA 2.032 53.398 52.037 -1.119 0.000 0.662 112 A CB -0.639 18.005 19.000 -0.594 0.000 0.812 112 A HN 0.239 nan 8.150 nan 0.000 0.450 113 T N 0.440 114.798 114.554 -0.327 0.000 2.699 113 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 113 T C 1.471 176.059 174.700 -0.186 0.000 1.036 113 T CA 1.858 63.851 62.100 -0.179 0.000 1.147 113 T CB -0.353 68.464 68.868 -0.086 0.000 0.862 113 T HN 0.466 nan 8.240 nan 0.000 0.446 114 D N 0.723 121.003 120.400 -0.200 0.000 2.137 114 D HA 0.114 4.754 4.640 -0.000 0.000 0.202 114 D C 2.380 178.577 176.300 -0.171 0.000 0.970 114 D CA 1.021 54.933 54.000 -0.147 0.000 0.837 114 D CB -0.562 40.220 40.800 -0.031 0.000 0.981 114 D HN 0.353 nan 8.370 nan 0.000 0.475 115 A N 0.766 123.412 122.820 -0.291 0.000 1.903 115 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 115 A C 2.138 179.614 177.584 -0.181 0.000 1.191 115 A CA 1.333 53.211 52.037 -0.265 0.000 0.638 115 A CB -0.788 17.818 19.000 -0.657 0.000 0.823 115 A HN 0.177 nan 8.150 nan 0.000 0.451 116 L N -0.669 120.436 121.223 -0.197 0.000 2.056 116 L HA -0.060 4.280 4.340 -0.000 0.000 0.207 116 L C 3.025 179.860 176.870 -0.057 0.000 1.078 116 L CA 1.838 56.664 54.840 -0.023 0.000 0.749 116 L CB -0.985 41.065 42.059 -0.015 0.000 0.901 116 L HN 0.401 nan 8.230 nan 0.000 0.433 117 A N -0.492 122.258 122.820 -0.116 0.000 1.917 117 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 117 A C 2.210 179.784 177.584 -0.018 0.000 1.182 117 A CA 2.245 54.210 52.037 -0.120 0.000 0.633 117 A CB -0.811 17.932 19.000 -0.429 0.000 0.819 117 A HN 0.494 nan 8.150 nan 0.000 0.448 118 N N -1.240 117.425 118.700 -0.057 0.000 2.459 118 N HA 0.002 4.742 4.740 -0.000 0.000 0.181 118 N C 1.358 176.807 175.510 -0.101 0.000 1.046 118 N CA 0.765 53.796 53.050 -0.031 0.000 0.904 118 N CB -0.139 38.336 38.487 -0.020 0.000 0.964 118 N HN 0.327 nan 8.380 nan 0.000 0.444 119 M N -1.235 118.238 119.600 -0.211 0.000 2.561 119 M HA 0.234 4.714 4.480 -0.000 0.000 0.238 119 M C 1.172 177.122 176.300 -0.584 0.000 1.131 119 M CA 0.572 55.614 55.300 -0.429 0.000 1.046 119 M CB -0.367 31.868 32.600 -0.609 0.000 1.532 119 M HN 0.292 nan 8.290 nan 0.000 0.497 120 G N -0.560 108.038 108.800 -0.338 0.000 2.217 120 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.246 120 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.246 120 G C 0.610 175.406 174.900 -0.173 0.000 0.990 120 G CA 0.245 45.207 45.100 -0.231 0.000 0.627 120 G HN 0.398 nan 8.290 nan 0.000 0.522 121 Y N 0.622 120.897 120.300 -0.042 0.000 2.333 121 Y HA 0.175 4.725 4.550 -0.000 0.000 0.290 121 Y C 2.720 178.556 175.900 -0.106 0.000 1.144 121 Y CA 1.351 59.407 58.100 -0.073 0.000 1.228 121 Y CB -0.334 38.078 38.460 -0.080 0.000 0.985 121 Y HN 0.378 nan 8.280 nan 0.000 0.542 122 L N -0.424 120.799 121.223 -0.000 0.000 2.611 122 L HA 0.024 4.364 4.340 -0.000 0.000 0.229 122 L C 1.080 177.856 176.870 -0.156 0.000 1.137 122 L CA 0.085 54.813 54.840 -0.188 0.000 0.901 122 L CB -0.206 41.615 42.059 -0.397 0.000 1.098 122 L HN 0.067 nan 8.230 nan 0.000 0.456 123 D N 0.412 120.773 120.400 -0.065 0.000 2.117 123 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 123 D C 2.145 178.369 176.300 -0.127 0.000 0.987 123 D CA 2.077 56.043 54.000 -0.058 0.000 0.829 123 D CB 0.081 40.849 40.800 -0.054 0.000 0.961 123 D HN 0.313 nan 8.370 nan 0.000 0.460 124 T N -2.688 111.683 114.554 -0.305 0.000 3.054 124 T HA 0.241 4.591 4.350 -0.000 0.000 0.255 124 T C 0.771 174.854 174.700 -1.029 0.000 1.035 124 T CA -0.427 61.270 62.100 -0.671 0.000 0.941 124 T CB 0.658 69.337 68.868 -0.316 0.000 1.026 124 T HN -0.131 nan 8.240 nan 0.000 0.533 125 R N 1.371 121.515 120.500 -0.593 0.000 2.589 125 R HA 0.503 4.843 4.340 -0.000 0.000 0.293 125 R C -0.310 176.016 176.300 0.044 0.000 0.963 125 R CA -0.952 54.970 56.100 -0.296 0.000 0.905 125 R CB 1.152 31.383 30.300 -0.116 0.000 1.144 125 R HN 0.071 nan 8.270 nan 0.000 0.459 126 K N 2.809 123.315 120.400 0.176 0.000 2.436 126 K HA 0.031 4.351 4.320 -0.000 0.000 0.275 126 K C -0.265 176.507 176.600 0.286 0.000 0.999 126 K CA 0.632 57.109 56.287 0.317 0.000 0.980 126 K CB 0.488 33.101 32.500 0.189 0.000 0.919 126 K HN 0.807 nan 8.250 nan 0.000 0.484 127 H N -2.384 116.717 119.070 0.051 0.000 2.935 127 H HA 0.385 4.941 4.556 -0.000 0.000 0.297 127 H C -1.095 174.133 175.328 -0.166 0.000 1.423 127 H CA -0.975 55.069 56.048 -0.006 0.000 1.161 127 H CB 1.410 31.209 29.762 0.062 0.000 1.841 127 H HN 0.486 nan 8.280 nan 0.000 0.506 128 T N -0.036 114.354 114.554 -0.274 0.000 2.804 128 T HA 0.760 5.110 4.350 -0.000 0.000 0.290 128 T C -1.045 173.589 174.700 -0.110 0.000 1.099 128 T CA 0.084 61.855 62.100 -0.548 0.000 1.011 128 T CB 1.311 69.920 68.868 -0.431 0.000 1.291 128 T HN 1.257 nan 8.240 nan 0.000 0.523 129 S N 0.504 116.220 115.700 0.026 0.000 2.727 129 S HA 0.440 4.910 4.470 -0.000 0.000 0.278 129 S C 0.446 175.136 174.600 0.149 0.000 1.186 129 S CA -0.724 57.567 58.200 0.152 0.000 0.836 129 S CB 0.731 64.078 63.200 0.245 0.000 1.186 129 S HN 0.581 nan 8.310 nan 0.000 0.499 130 N N 1.613 120.369 118.700 0.093 0.000 2.084 130 N HA 0.023 4.763 4.740 -0.000 0.000 0.190 130 N C 0.115 175.680 175.510 0.091 0.000 1.030 130 N CA 1.337 54.422 53.050 0.057 0.000 0.849 130 N CB -0.601 37.876 38.487 -0.017 0.000 1.012 130 N HN 0.727 nan 8.380 nan 0.000 0.423 131 N N -0.294 118.473 118.700 0.111 0.000 2.503 131 N HA 0.030 4.770 4.740 -0.000 0.000 0.287 131 N C 0.247 175.785 175.510 0.046 0.000 1.096 131 N CA -0.284 52.824 53.050 0.096 0.000 0.936 131 N CB 1.532 40.058 38.487 0.065 0.000 1.570 131 N HN -0.093 nan 8.380 nan 0.000 0.504 132 L N 3.794 124.908 121.223 -0.181 0.000 1.994 132 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 132 L C 1.941 178.719 176.870 -0.153 0.000 1.071 132 L CA 2.006 56.546 54.840 -0.500 0.000 0.745 132 L CB -0.361 41.097 42.059 -1.002 0.000 0.892 132 L HN 0.602 nan 8.230 nan 0.000 0.431 133 E N -0.974 119.186 120.200 -0.067 0.000 2.118 133 E HA -0.282 4.068 4.350 -0.000 0.000 0.195 133 E C 2.166 178.802 176.600 0.060 0.000 0.992 133 E CA 1.657 58.060 56.400 0.005 0.000 0.804 133 E CB -0.572 29.139 29.700 0.018 0.000 0.741 133 E HN 0.698 nan 8.360 nan 0.000 0.458 134 Y N 1.031 121.315 120.300 -0.027 0.000 2.242 134 Y HA -0.217 4.333 4.550 -0.000 0.000 0.291 134 Y C 2.655 178.547 175.900 -0.014 0.000 1.137 134 Y CA 2.048 60.144 58.100 -0.007 0.000 1.181 134 Y CB -0.115 38.349 38.460 0.007 0.000 0.989 134 Y HN 0.079 nan 8.280 nan 0.000 0.527 135 T N -0.916 113.723 114.554 0.140 0.000 2.904 135 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 135 T C 1.783 176.476 174.700 -0.011 0.000 1.059 135 T CA 1.452 63.569 62.100 0.029 0.000 1.137 135 T CB -0.162 68.667 68.868 -0.066 0.000 0.879 135 T HN 0.343 nan 8.240 nan 0.000 0.467 136 K N 0.491 120.921 120.400 0.050 0.000 2.026 136 K HA -0.004 4.316 4.320 -0.000 0.000 0.208 136 K C 2.439 179.046 176.600 0.013 0.000 1.048 136 K CA 1.390 57.744 56.287 0.111 0.000 0.929 136 K CB -0.380 32.183 32.500 0.104 0.000 0.713 136 K HN 0.302 nan 8.250 nan 0.000 0.439 137 M N 1.152 120.713 119.600 -0.064 0.000 2.149 137 M HA -0.126 4.354 4.480 -0.000 0.000 0.261 137 M C 1.909 178.114 176.300 -0.158 0.000 1.064 137 M CA 1.537 56.764 55.300 -0.123 0.000 1.102 137 M CB -0.145 32.345 32.600 -0.182 0.000 1.369 137 M HN 0.008 nan 8.290 nan 0.000 0.408 138 V N -0.364 119.422 119.914 -0.214 0.000 3.608 138 V HA -0.034 4.086 4.120 -0.000 0.000 0.269 138 V C -0.145 175.914 176.094 -0.060 0.000 1.245 138 V CA 0.504 62.694 62.300 -0.184 0.000 1.138 138 V CB 0.204 31.854 31.823 -0.289 0.000 0.841 138 V HN 0.568 nan 8.190 nan 0.000 0.451 139 C N 2.431 121.717 119.300 -0.023 0.000 2.814 139 C HA 0.379 4.839 4.460 -0.000 0.000 0.269 139 C C -0.836 174.189 174.990 0.059 0.000 1.090 139 C CA -0.878 58.153 59.018 0.022 0.000 1.492 139 C CB 0.894 28.648 27.740 0.024 0.000 1.825 139 C HN 0.396 nan 8.230 nan 0.000 0.442 140 P HA -0.125 nan 4.420 nan 0.000 0.222 140 P C 0.560 177.880 177.300 0.033 0.000 1.147 140 P CA 1.495 64.610 63.100 0.025 0.000 0.790 140 P CB 0.206 31.910 31.700 0.006 0.000 0.780 141 N N -2.039 116.685 118.700 0.040 0.000 2.336 141 N HA -0.022 4.718 4.740 -0.000 0.000 0.189 141 N C 0.069 175.611 175.510 0.053 0.000 1.113 141 N CA -0.373 52.690 53.050 0.021 0.000 0.858 141 N CB -0.228 38.252 38.487 -0.011 0.000 0.970 141 N HN 0.152 nan 8.380 nan 0.000 0.471 142 Y N 2.277 122.557 120.300 -0.034 0.000 2.404 142 Y HA 0.187 4.737 4.550 0.000 0.000 0.344 142 Y C 0.122 176.025 175.900 0.004 0.000 0.995 142 Y CA -0.542 57.545 58.100 -0.022 0.000 1.201 142 Y CB 0.581 39.040 38.460 -0.002 0.000 1.151 142 Y HN -0.187 nan 8.280 nan 0.000 0.517 143 K N 4.703 124.857 120.400 -0.410 0.000 2.646 143 K HA 0.252 4.572 4.320 -0.000 0.000 0.206 143 K C 0.904 177.260 176.600 -0.406 0.000 1.069 143 K CA 0.415 56.479 56.287 -0.372 0.000 1.067 143 K CB 1.082 33.494 32.500 -0.147 0.000 0.807 143 K HN 0.914 nan 8.250 nan 0.000 0.482 144 G N 0.937 109.231 108.800 -0.842 0.000 3.088 144 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.217 144 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.217 144 G C 1.098 176.094 174.900 0.159 0.000 1.159 144 G CA -0.130 44.877 45.100 -0.155 0.000 0.760 144 G HN 0.342 nan 8.290 nan 0.000 0.550 145 E N 1.656 121.762 120.200 -0.156 0.000 2.147 145 E HA -0.255 4.095 4.350 -0.000 0.000 0.199 145 E C 2.224 178.916 176.600 0.153 0.000 1.005 145 E CA 1.437 57.912 56.400 0.124 0.000 0.810 145 E CB 0.138 29.829 29.700 -0.015 0.000 0.736 145 E HN 0.382 nan 8.360 nan 0.000 0.460 146 K N -0.014 120.394 120.400 0.013 0.000 2.487 146 K HA -0.059 4.261 4.320 -0.000 0.000 0.192 146 K C 0.894 177.291 176.600 -0.338 0.000 1.027 146 K CA 0.600 56.794 56.287 -0.155 0.000 1.054 146 K CB -0.271 32.085 32.500 -0.240 0.000 0.824 146 K HN 0.172 nan 8.250 nan 0.000 0.510 147 F N 0.332 120.405 119.950 0.205 0.000 2.765 147 F HA 0.197 4.724 4.527 -0.000 0.000 0.302 147 F C 0.724 176.607 175.800 0.137 0.000 1.111 147 F CA -0.912 57.236 58.000 0.246 0.000 1.359 147 F CB -0.307 38.896 39.000 0.339 0.000 1.097 147 F HN -0.079 nan 8.300 nan 0.000 0.577 148 Y N 2.266 122.600 120.300 0.056 0.000 2.425 148 Y HA 0.235 4.785 4.550 -0.000 0.000 0.331 148 Y C 0.328 176.142 175.900 -0.142 0.000 1.157 148 Y CA -0.186 57.742 58.100 -0.287 0.000 1.372 148 Y CB 0.325 38.746 38.460 -0.064 0.000 1.253 148 Y HN -0.073 nan 8.280 nan 0.000 0.536 149 E N 5.367 125.217 120.200 -0.583 0.000 2.256 149 E HA 0.131 4.481 4.350 -0.000 0.000 0.267 149 E C 0.159 176.504 176.600 -0.425 0.000 0.892 149 E CA -0.670 55.544 56.400 -0.311 0.000 0.775 149 E CB 2.005 31.581 29.700 -0.207 0.000 1.207 149 E HN 0.684 nan 8.360 nan 0.000 0.420 150 L N 1.487 122.634 121.223 -0.126 0.000 2.127 150 L HA -0.111 4.229 4.340 -0.000 0.000 0.211 150 L C 1.389 178.207 176.870 -0.088 0.000 1.089 150 L CA 2.329 57.145 54.840 -0.040 0.000 0.757 150 L CB -1.416 40.662 42.059 0.032 0.000 0.899 150 L HN 0.935 nan 8.230 nan 0.000 0.434 151 G N -0.502 108.236 108.800 -0.105 0.000 2.498 151 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.251 151 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.251 151 G C -1.384 173.498 174.900 -0.029 0.000 1.170 151 G CA 0.078 45.129 45.100 -0.083 0.000 0.944 151 G HN 0.236 nan 8.290 nan 0.000 0.567 152 P HA 0.563 nan 4.420 nan 0.000 0.255 152 P C 0.043 177.355 177.300 0.020 0.000 1.248 152 P CA 1.540 64.644 63.100 0.007 0.000 0.807 152 P CB 0.330 32.054 31.700 0.040 0.000 1.150 153 A N -0.307 122.524 122.820 0.017 0.000 2.455 153 A HA 0.651 4.971 4.320 -0.000 0.000 0.300 153 A C -1.206 176.382 177.584 0.006 0.000 1.040 153 A CA -0.521 51.548 52.037 0.054 0.000 0.697 153 A CB 1.941 20.996 19.000 0.092 0.000 1.265 153 A HN -0.104 nan 8.150 nan 0.000 0.407 154 V N 0.729 120.653 119.914 0.016 0.000 2.971 154 V HA 0.771 4.891 4.120 -0.000 0.000 0.309 154 V C -0.212 175.894 176.094 0.020 0.000 1.130 154 V CA -0.504 61.793 62.300 -0.005 0.000 0.964 154 V CB 2.369 34.169 31.823 -0.039 0.000 1.029 154 V HN 0.981 nan 8.190 nan 0.000 0.427 155 S N 2.259 117.963 115.700 0.006 0.000 2.707 155 S HA 0.605 5.075 4.470 -0.000 0.000 0.303 155 S C -1.513 173.090 174.600 0.004 0.000 1.132 155 S CA -0.480 57.719 58.200 -0.001 0.000 1.046 155 S CB 0.910 64.096 63.200 -0.025 0.000 1.004 155 S HN 0.933 nan 8.310 nan 0.000 0.483 156 D N 4.083 124.487 120.400 0.008 0.000 2.575 156 D HA 0.696 5.336 4.640 -0.000 0.000 0.250 156 D C 0.604 176.898 176.300 -0.010 0.000 1.279 156 D CA 0.512 54.517 54.000 0.007 0.000 0.925 156 D CB 1.347 42.161 40.800 0.024 0.000 1.261 156 D HN 0.807 nan 8.370 nan 0.000 0.567 157 A N 4.128 126.938 122.820 -0.015 0.000 5.395 157 A HA -0.355 3.965 4.320 -0.000 0.000 0.324 157 A C 1.194 178.761 177.584 -0.029 0.000 1.813 157 A CA 1.663 53.686 52.037 -0.023 0.000 0.714 157 A CB -1.456 17.528 19.000 -0.028 0.000 1.374 157 A HN 0.887 nan 8.150 nan 0.000 0.390 158 N N 0.299 118.979 118.700 -0.033 0.000 2.434 158 N HA 0.276 5.016 4.740 -0.000 0.000 0.196 158 N C -0.101 175.389 175.510 -0.033 0.000 1.183 158 N CA 1.083 54.111 53.050 -0.036 0.000 0.849 158 N CB -0.219 38.244 38.487 -0.040 0.000 0.992 158 N HN 0.842 nan 8.380 nan 0.000 0.460 159 L N 0.607 121.816 121.223 -0.023 0.000 2.313 159 L HA 0.497 4.837 4.340 -0.000 0.000 0.283 159 L C -1.136 175.743 176.870 0.015 0.000 1.013 159 L CA -0.870 53.965 54.840 -0.008 0.000 0.816 159 L CB 1.971 44.025 42.059 -0.009 0.000 1.236 159 L HN -0.178 nan 8.230 nan 0.000 0.419 160 V N 3.907 123.845 119.914 0.040 0.000 2.448 160 V HA 0.702 4.822 4.120 -0.000 0.000 0.295 160 V C -0.036 176.166 176.094 0.179 0.000 1.025 160 V CA -0.289 62.058 62.300 0.080 0.000 0.859 160 V CB 1.822 33.652 31.823 0.011 0.000 0.988 160 V HN 0.909 nan 8.190 nan 0.000 0.431 161 T N 1.650 116.302 114.554 0.164 0.000 2.907 161 T HA 0.962 5.312 4.350 -0.000 0.000 0.292 161 T C -0.470 174.317 174.700 0.146 0.000 1.043 161 T CA -0.610 61.577 62.100 0.144 0.000 1.003 161 T CB 2.347 71.268 68.868 0.088 0.000 1.084 161 T HN 1.237 nan 8.240 nan 0.000 0.483 162 A N 0.876 123.728 122.820 0.053 0.000 2.612 162 A HA 0.794 5.114 4.320 -0.000 0.000 0.293 162 A C -0.221 177.322 177.584 -0.067 0.000 1.075 162 A CA -0.839 51.210 52.037 0.020 0.000 0.680 162 A CB 1.340 20.414 19.000 0.122 0.000 1.279 162 A HN 1.047 nan 8.150 nan 0.000 0.411 163 S N -0.307 115.382 115.700 -0.019 0.000 2.580 163 S HA 0.438 4.908 4.470 -0.000 0.000 0.274 163 S C 1.439 176.043 174.600 0.007 0.000 1.329 163 S CA 0.343 58.544 58.200 0.001 0.000 1.036 163 S CB 0.857 64.076 63.200 0.033 0.000 0.919 163 S HN 1.723 nan 8.310 nan 0.000 0.515 164 G N 2.990 111.814 108.800 0.040 0.000 2.598 164 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.215 164 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.215 164 G C 1.066 176.154 174.900 0.314 0.000 1.131 164 G CA 0.806 45.976 45.100 0.117 0.000 0.785 164 G HN 0.898 nan 8.290 nan 0.000 0.539 165 I N -2.272 118.419 120.570 0.202 0.000 3.564 165 I HA 0.469 4.639 4.170 -0.000 0.000 0.294 165 I C 1.395 177.611 176.117 0.165 0.000 1.289 165 I CA 0.343 61.746 61.300 0.170 0.000 1.325 165 I CB 0.453 38.496 38.000 0.071 0.000 1.039 165 I HN 0.037 nan 8.210 nan 0.000 0.474 166 A N 2.213 125.134 122.820 0.167 0.000 3.154 166 A HA 0.505 4.825 4.320 -0.000 0.000 0.310 166 A C -1.536 176.192 177.584 0.240 0.000 1.093 166 A CA -0.983 51.156 52.037 0.171 0.000 1.006 166 A CB -0.443 18.633 19.000 0.127 0.000 1.084 166 A HN 0.182 nan 8.150 nan 0.000 0.549 167 P HA -0.121 nan 4.420 nan 0.000 0.221 167 P C 1.501 179.082 177.300 0.468 0.000 1.150 167 P CA 0.592 63.945 63.100 0.422 0.000 0.800 167 P CB 0.290 32.273 31.700 0.471 0.000 0.787 168 L N -0.429 120.965 121.223 0.285 0.000 2.044 168 L HA -0.135 4.205 4.340 -0.000 0.000 0.205 168 L C 2.519 179.562 176.870 0.289 0.000 1.075 168 L CA 1.623 56.519 54.840 0.092 0.000 0.747 168 L CB -0.613 41.366 42.059 -0.134 0.000 0.903 168 L HN -0.113 nan 8.230 nan 0.000 0.435 169 E N -0.356 120.016 120.200 0.287 0.000 2.085 169 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 169 E C 1.717 178.421 176.600 0.174 0.000 0.994 169 E CA 1.404 57.909 56.400 0.176 0.000 0.801 169 E CB -0.381 29.402 29.700 0.140 0.000 0.743 169 E HN 0.348 nan 8.360 nan 0.000 0.453 170 F N 1.232 121.234 119.950 0.087 0.000 2.046 170 F HA -0.239 4.288 4.527 -0.000 0.000 0.297 170 F C 2.173 178.025 175.800 0.085 0.000 1.123 170 F CA 1.706 59.753 58.000 0.078 0.000 1.199 170 F CB -0.830 38.235 39.000 0.109 0.000 0.972 170 F HN 0.027 nan 8.300 nan 0.000 0.474 171 A N 0.952 123.857 122.820 0.141 0.000 1.903 171 A HA -0.300 4.020 4.320 -0.000 0.000 0.219 171 A C 2.457 179.984 177.584 -0.095 0.000 1.191 171 A CA 2.205 54.257 52.037 0.025 0.000 0.638 171 A CB -1.089 18.114 19.000 0.338 0.000 0.823 171 A HN 0.601 nan 8.150 nan 0.000 0.451 172 M N -1.173 118.456 119.600 0.048 0.000 2.117 172 M HA -0.143 4.337 4.480 -0.000 0.000 0.262 172 M C 1.903 178.106 176.300 -0.161 0.000 1.065 172 M CA 1.818 57.091 55.300 -0.046 0.000 1.114 172 M CB -0.524 32.066 32.600 -0.016 0.000 1.361 172 M HN 0.377 nan 8.290 nan 0.000 0.408 173 E N -0.260 119.854 120.200 -0.143 0.000 2.106 173 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 173 E C 2.079 178.562 176.600 -0.194 0.000 0.984 173 E CA 1.048 57.360 56.400 -0.146 0.000 0.806 173 E CB -0.514 29.130 29.700 -0.094 0.000 0.750 173 E HN 0.377 nan 8.360 nan 0.000 0.458 174 V N 1.439 121.185 119.914 -0.281 0.000 2.343 174 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 174 V C 2.509 178.439 176.094 -0.273 0.000 1.051 174 V CA 1.325 63.446 62.300 -0.300 0.000 1.036 174 V CB -0.517 31.055 31.823 -0.419 0.000 0.654 174 V HN 0.192 nan 8.190 nan 0.000 0.451 175 L N -0.227 120.796 121.223 -0.333 0.000 2.056 175 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 175 L C 2.578 179.242 176.870 -0.343 0.000 1.078 175 L CA 1.912 56.493 54.840 -0.432 0.000 0.749 175 L CB -0.638 40.981 42.059 -0.734 0.000 0.901 175 L HN 0.298 nan 8.230 nan 0.000 0.433 176 K N 0.743 120.983 120.400 -0.267 0.000 2.032 176 K HA -0.273 4.047 4.320 -0.000 0.000 0.209 176 K C 2.231 178.741 176.600 -0.149 0.000 1.048 176 K CA 1.744 57.926 56.287 -0.176 0.000 0.927 176 K CB 0.043 32.469 32.500 -0.122 0.000 0.712 176 K HN -0.070 nan 8.250 nan 0.000 0.441 177 K N 1.314 121.624 120.400 -0.150 0.000 2.026 177 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 177 K C 1.878 178.403 176.600 -0.126 0.000 1.048 177 K CA 1.791 58.006 56.287 -0.121 0.000 0.929 177 K CB -0.292 32.140 32.500 -0.113 0.000 0.713 177 K HN 0.469 nan 8.250 nan 0.000 0.439 178 I N -2.029 118.447 120.570 -0.157 0.000 3.444 178 I HA 0.100 4.270 4.170 -0.000 0.000 0.287 178 I C -0.270 175.737 176.117 -0.184 0.000 1.302 178 I CA 0.735 61.941 61.300 -0.157 0.000 1.368 178 I CB -0.353 37.550 38.000 -0.161 0.000 1.048 178 I HN 0.196 nan 8.210 nan 0.000 0.487 179 D N 0.157 120.445 120.400 -0.186 0.000 2.716 179 D HA -0.181 4.459 4.640 -0.000 0.000 0.239 179 D C 0.636 176.819 176.300 -0.194 0.000 1.125 179 D CA 0.787 54.692 54.000 -0.159 0.000 0.681 179 D CB -1.023 39.710 40.800 -0.113 0.000 1.070 179 D HN 0.242 nan 8.370 nan 0.000 0.432 180 V N 0.208 119.955 119.914 -0.279 0.000 3.523 180 V HA 0.287 4.407 4.120 -0.000 0.000 0.255 180 V C 0.351 176.346 176.094 -0.165 0.000 1.226 180 V CA 0.394 62.399 62.300 -0.492 0.000 1.092 180 V CB 0.040 31.312 31.823 -0.917 0.000 0.817 180 V HN 0.223 nan 8.190 nan 0.000 0.458 181 F N 1.070 120.859 119.950 -0.268 0.000 2.507 181 F HA 0.518 5.045 4.527 -0.000 0.000 0.327 181 F C 1.070 176.818 175.800 -0.087 0.000 1.068 181 F CA -1.454 56.486 58.000 -0.100 0.000 0.965 181 F CB 1.078 40.042 39.000 -0.059 0.000 1.192 181 F HN -0.000 nan 8.300 nan 0.000 0.476 182 T N 0.167 114.791 114.554 0.117 0.000 2.791 182 T HA 0.040 4.390 4.350 -0.000 0.000 0.323 182 T C 1.149 175.878 174.700 0.048 0.000 1.082 182 T CA -0.553 61.575 62.100 0.046 0.000 1.084 182 T CB 0.523 69.400 68.868 0.015 0.000 0.992 182 T HN 0.369 nan 8.240 nan 0.000 0.547 183 L N 0.773 121.970 121.223 -0.042 0.000 2.109 183 L HA 0.026 4.366 4.340 -0.000 0.000 0.207 183 L C 2.389 179.122 176.870 -0.228 0.000 1.086 183 L CA 1.550 56.299 54.840 -0.152 0.000 0.760 183 L CB -1.591 40.336 42.059 -0.219 0.000 0.910 183 L HN 0.738 nan 8.230 nan 0.000 0.437 184 D N -0.141 120.184 120.400 -0.125 0.000 2.104 184 D HA -0.154 4.486 4.640 -0.000 0.000 0.194 184 D C 2.210 178.559 176.300 0.080 0.000 0.994 184 D CA 1.502 55.480 54.000 -0.037 0.000 0.830 184 D CB 0.079 40.875 40.800 -0.006 0.000 0.959 184 D HN 0.271 nan 8.370 nan 0.000 0.452 185 A N 0.793 123.672 122.820 0.099 0.000 1.883 185 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 185 A C 2.199 180.005 177.584 0.369 0.000 1.186 185 A CA 1.185 53.314 52.037 0.153 0.000 0.624 185 A CB -0.832 18.201 19.000 0.055 0.000 0.822 185 A HN 0.240 nan 8.150 nan 0.000 0.444 186 L N -0.493 120.980 121.223 0.417 0.000 2.046 186 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 186 L C 2.324 179.479 176.870 0.474 0.000 1.077 186 L CA 2.281 57.380 54.840 0.433 0.000 0.747 186 L CB -0.806 41.367 42.059 0.190 0.000 0.896 186 L HN 0.592 nan 8.230 nan 0.000 0.432 187 H N -2.010 117.172 119.070 0.188 0.000 2.357 187 H HA -0.091 4.465 4.556 -0.000 0.000 0.301 187 H C 2.215 177.612 175.328 0.115 0.000 1.082 187 H CA 1.018 57.148 56.048 0.138 0.000 1.342 187 H CB 0.200 30.007 29.762 0.075 0.000 1.389 187 H HN 0.363 nan 8.280 nan 0.000 0.511 188 S N 0.270 116.125 115.700 0.259 0.000 2.368 188 S HA -0.175 4.295 4.470 -0.000 0.000 0.224 188 S C 1.742 176.423 174.600 0.134 0.000 1.029 188 S CA 0.923 59.215 58.200 0.153 0.000 0.988 188 S CB -0.386 62.928 63.200 0.190 0.000 0.838 188 S HN 0.507 nan 8.310 nan 0.000 0.462 189 W N 1.438 122.793 121.300 0.091 0.000 2.317 189 W HA -0.273 4.387 4.660 -0.000 0.000 0.318 189 W C 2.146 178.708 176.519 0.073 0.000 1.227 189 W CA 1.736 59.154 57.345 0.121 0.000 1.269 189 W CB -0.700 28.948 29.460 0.312 0.000 1.155 189 W HN 0.370 nan 8.180 nan 0.000 0.484 190 Y N 1.671 122.031 120.300 0.099 0.000 2.181 190 Y HA -0.251 4.299 4.550 -0.000 0.000 0.288 190 Y C 2.294 177.975 175.900 -0.365 0.000 1.146 190 Y CA 2.497 60.486 58.100 -0.184 0.000 1.164 190 Y CB -1.034 37.422 38.460 -0.007 0.000 0.982 190 Y HN -0.044 nan 8.280 nan 0.000 0.515 191 N N 0.307 118.738 118.700 -0.447 0.000 2.188 191 N HA -0.153 4.587 4.740 -0.000 0.000 0.184 191 N C 1.891 177.019 175.510 -0.636 0.000 1.018 191 N CA 1.281 53.875 53.050 -0.761 0.000 0.858 191 N CB -0.477 37.226 38.487 -1.305 0.000 0.989 191 N HN 0.398 nan 8.380 nan 0.000 0.426 192 L N 2.117 123.096 121.223 -0.406 0.000 1.989 192 L HA -0.093 4.247 4.340 -0.000 0.000 0.211 192 L C 1.660 178.384 176.870 -0.243 0.000 1.071 192 L CA 1.721 56.473 54.840 -0.146 0.000 0.749 192 L CB -0.797 41.237 42.059 -0.041 0.000 0.890 192 L HN 0.111 nan 8.230 nan 0.000 0.431 193 N N -0.477 117.945 118.700 -0.463 0.000 2.188 193 N HA -0.192 4.548 4.740 -0.000 0.000 0.184 193 N C 1.819 177.037 175.510 -0.486 0.000 1.018 193 N CA 1.164 53.940 53.050 -0.458 0.000 0.858 193 N CB 0.002 37.998 38.487 -0.818 0.000 0.989 193 N HN 0.276 nan 8.380 nan 0.000 0.426 194 K N 0.346 120.336 120.400 -0.684 0.000 2.116 194 K HA 0.088 4.408 4.320 -0.000 0.000 0.203 194 K C 1.746 177.953 176.600 -0.655 0.000 1.052 194 K CA 1.131 57.006 56.287 -0.687 0.000 0.952 194 K CB -0.025 31.924 32.500 -0.919 0.000 0.729 194 K HN -0.067 nan 8.250 nan 0.000 0.446 195 T N -1.158 113.052 114.554 -0.572 0.000 3.018 195 T HA 0.075 4.425 4.350 -0.000 0.000 0.246 195 T C -0.583 173.928 174.700 -0.315 0.000 1.026 195 T CA 0.187 62.063 62.100 -0.374 0.000 1.081 195 T CB 0.093 68.875 68.868 -0.143 0.000 0.970 195 T HN 0.305 nan 8.240 nan 0.000 0.475 196 H N 0.268 119.292 119.070 -0.076 0.000 3.237 196 H HA -0.091 4.465 4.556 0.000 0.000 0.231 196 H C 0.183 175.489 175.328 -0.036 0.000 1.148 196 H CA 0.559 56.569 56.048 -0.064 0.000 1.155 196 H CB -1.668 28.055 29.762 -0.065 0.000 1.210 196 H HN 0.331 nan 8.280 nan 0.000 0.317 197 K N 1.504 121.962 120.400 0.097 0.000 2.312 197 K HA 0.114 4.434 4.320 -0.000 0.000 0.287 197 K C -1.594 174.964 176.600 -0.070 0.000 1.062 197 K CA -1.473 54.826 56.287 0.020 0.000 0.934 197 K CB 1.211 33.715 32.500 0.006 0.000 1.027 197 K HN -0.013 nan 8.250 nan 0.000 0.478 198 P HA -0.129 nan 4.420 nan 0.000 0.218 198 P C 0.383 177.288 177.300 -0.659 0.000 1.149 198 P CA 1.068 63.982 63.100 -0.309 0.000 0.817 198 P CB 0.376 31.961 31.700 -0.191 0.000 0.785 199 E N -1.606 118.294 120.200 -0.501 0.000 2.209 199 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 199 E C 1.594 177.969 176.600 -0.374 0.000 0.993 199 E CA 1.073 57.196 56.400 -0.462 0.000 0.819 199 E CB -1.033 28.497 29.700 -0.284 0.000 0.745 199 E HN 0.389 nan 8.360 nan 0.000 0.477 200 Y N -1.022 119.175 120.300 -0.172 0.000 2.352 200 Y HA -0.121 4.428 4.550 -0.000 0.000 0.292 200 Y C 1.901 177.761 175.900 -0.066 0.000 1.136 200 Y CA 0.555 58.605 58.100 -0.083 0.000 1.227 200 Y CB -0.493 37.930 38.460 -0.062 0.000 0.991 200 Y HN 0.105 nan 8.280 nan 0.000 0.545 201 F N -0.090 119.746 119.950 -0.190 0.000 2.075 201 F HA -0.233 4.294 4.527 0.000 0.000 0.297 201 F C 1.830 177.613 175.800 -0.029 0.000 1.113 201 F CA 1.246 59.142 58.000 -0.172 0.000 1.218 201 F CB -0.792 38.057 39.000 -0.252 0.000 0.984 201 F HN -0.061 nan 8.300 nan 0.000 0.472 202 F N 0.688 120.610 119.950 -0.048 0.000 2.102 202 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 202 F C 2.745 178.466 175.800 -0.132 0.000 1.105 202 F CA 1.469 59.376 58.000 -0.156 0.000 1.239 202 F CB -1.761 37.218 39.000 -0.035 0.000 0.991 202 F HN 0.113 nan 8.300 nan 0.000 0.474 203 Q N 0.325 120.192 119.800 0.111 0.000 2.135 203 Q HA -0.222 4.117 4.340 -0.000 0.000 0.204 203 Q C 2.256 178.275 176.000 0.031 0.000 0.981 203 Q CA 1.428 57.282 55.803 0.084 0.000 0.856 203 Q CB -0.364 28.457 28.738 0.139 0.000 0.902 203 Q HN 0.396 nan 8.270 nan 0.000 0.425 204 L N 0.354 121.572 121.223 -0.009 0.000 1.971 204 L HA -0.237 4.103 4.340 -0.000 0.000 0.215 204 L C 2.150 178.908 176.870 -0.186 0.000 1.072 204 L CA 1.904 56.682 54.840 -0.104 0.000 0.758 204 L CB -0.516 41.436 42.059 -0.178 0.000 0.889 204 L HN 0.328 nan 8.230 nan 0.000 0.433 205 M N -0.487 118.942 119.600 -0.286 0.000 2.358 205 M HA -0.120 4.360 4.480 -0.000 0.000 0.264 205 M C 1.687 177.923 176.300 -0.106 0.000 1.064 205 M CA 1.074 56.231 55.300 -0.237 0.000 1.093 205 M CB -1.514 30.872 32.600 -0.356 0.000 1.401 205 M HN 0.382 nan 8.290 nan 0.000 0.440 206 N N -0.447 118.213 118.700 -0.067 0.000 2.412 206 N HA 0.042 4.782 4.740 -0.000 0.000 0.184 206 N C 0.814 176.313 175.510 -0.019 0.000 1.101 206 N CA 0.453 53.486 53.050 -0.028 0.000 0.881 206 N CB 0.261 38.746 38.487 -0.003 0.000 0.969 206 N HN 0.247 nan 8.380 nan 0.000 0.459 207 S N 0.172 115.856 115.700 -0.026 0.000 2.559 207 S HA 0.243 4.713 4.470 -0.000 0.000 0.226 207 S C 1.680 176.267 174.600 -0.021 0.000 1.000 207 S CA -0.426 57.767 58.200 -0.012 0.000 0.948 207 S CB 0.639 63.843 63.200 0.007 0.000 0.870 207 S HN 0.124 nan 8.310 nan 0.000 0.497 208 I N 2.354 122.902 120.570 -0.037 0.000 2.264 208 I HA -0.062 4.108 4.170 -0.000 0.000 0.248 208 I C 1.197 177.304 176.117 -0.016 0.000 1.111 208 I CA 1.366 62.643 61.300 -0.040 0.000 1.382 208 I CB -0.902 37.089 38.000 -0.016 0.000 1.060 208 I HN 0.376 nan 8.210 nan 0.000 0.418 209 N N 0.000 118.695 118.700 -0.008 0.000 1.763 209 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 209 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 209 N CB 0.000 38.489 38.487 0.003 0.000 1.341 209 N HN 0.000 nan 8.380 nan 0.000 0.667