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 2eve_1_A DATA FIRST_RESID 2 DATA SEQUENCE AYWLXKSEPD EFSISDLQRL GKARWDGVRN YQARNFLRTX AEGDEFFFYH DATA SEQUENCE SSCPEPGIAG IGKIVKTAYP DPTALDPDSH YHDAKATTEK NPWSALDIGF DATA SEQUENCE VDIFKNVLGL GYLKQQSQLE QLPLVQKGSR LSVXPVTAEQ WAAILALRL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.047 177.584 -0.895 0.000 1.274 2 A CA 0.000 51.642 52.037 -0.659 0.000 0.836 2 A CB 0.000 18.781 19.000 -0.365 0.000 0.831 3 Y N -0.987 118.839 120.300 -0.790 0.000 2.487 3 Y HA 0.769 5.317 4.550 -0.002 0.000 0.337 3 Y C -0.186 175.178 175.900 -0.894 0.000 1.076 3 Y CA -0.493 57.123 58.100 -0.807 0.000 1.115 3 Y CB 1.563 39.531 38.460 -0.821 0.000 1.235 3 Y HN 0.823 nan 8.280 nan 0.000 0.468 4 W N 1.448 122.809 121.300 0.101 0.000 3.018 4 W HA 0.767 5.426 4.660 -0.001 0.000 0.382 4 W C -1.410 175.250 176.519 0.235 0.000 1.161 4 W CA -0.727 56.672 57.345 0.089 0.000 1.144 4 W CB 1.176 30.618 29.460 -0.031 0.000 1.499 4 W HN 0.475 nan 8.180 nan 0.000 0.596 8 S N 1.080 117.004 115.700 0.373 0.000 2.543 8 S HA 0.204 4.673 4.470 -0.002 0.000 0.273 8 S C -1.722 173.021 174.600 0.238 0.000 1.152 8 S CA -0.740 57.589 58.200 0.216 0.000 0.910 8 S CB 1.287 64.550 63.200 0.106 0.000 1.105 8 S HN 0.494 nan 8.310 nan 0.000 0.465 9 E N 4.892 125.170 120.200 0.130 0.000 2.257 9 E HA 0.163 4.512 4.350 -0.002 0.000 0.278 9 E C -1.430 175.170 176.600 0.001 0.000 1.049 9 E CA -1.926 54.513 56.400 0.064 0.000 0.876 9 E CB 0.896 30.624 29.700 0.047 0.000 1.035 9 E HN 0.428 nan 8.360 nan 0.000 0.419 10 P HA -0.209 nan 4.420 nan 0.000 0.218 10 P C 0.382 177.596 177.300 -0.144 0.000 1.148 10 P CA 1.196 64.084 63.100 -0.353 0.000 0.822 10 P CB 0.378 31.652 31.700 -0.709 0.000 0.784 11 D N -0.374 119.978 120.400 -0.079 0.000 2.264 11 D HA -0.126 4.513 4.640 -0.002 0.000 0.208 11 D C 2.012 178.322 176.300 0.016 0.000 0.966 11 D CA 0.860 54.842 54.000 -0.031 0.000 0.864 11 D CB -0.037 40.748 40.800 -0.024 0.000 0.933 11 D HN 0.436 nan 8.370 nan 0.000 0.499 12 E N -1.353 118.874 120.200 0.046 0.000 2.099 12 E HA -0.017 4.331 4.350 -0.002 0.000 0.191 12 E C -0.347 176.381 176.600 0.214 0.000 0.962 12 E CA 0.117 56.577 56.400 0.100 0.000 0.826 12 E CB 0.564 30.320 29.700 0.093 0.000 0.788 12 E HN 0.006 nan 8.360 nan 0.000 0.461 13 F N 1.002 120.959 119.950 0.011 0.000 2.839 13 F HA 0.268 4.794 4.527 -0.002 0.000 0.344 13 F C -0.978 174.954 175.800 0.219 0.000 1.242 13 F CA -0.885 57.163 58.000 0.080 0.000 1.091 13 F CB 1.162 40.166 39.000 0.007 0.000 1.374 13 F HN -0.018 nan 8.300 nan 0.000 0.553 14 S N 4.789 120.333 115.700 -0.260 0.000 2.747 14 S HA 0.493 4.962 4.470 -0.002 0.000 0.300 14 S C 0.799 174.969 174.600 -0.718 0.000 1.121 14 S CA -0.615 57.388 58.200 -0.328 0.000 0.995 14 S CB 1.601 64.635 63.200 -0.276 0.000 1.113 14 S HN 0.709 nan 8.310 nan 0.000 0.547 15 I N 1.383 121.465 120.570 -0.813 0.000 2.493 15 I HA -0.059 4.110 4.170 -0.002 0.000 0.254 15 I C 2.135 178.015 176.117 -0.395 0.000 1.160 15 I CA 1.472 62.184 61.300 -0.980 0.000 1.445 15 I CB -0.740 36.779 38.000 -0.802 0.000 1.086 15 I HN 0.731 nan 8.210 nan 0.000 0.433 16 S N 0.420 115.955 115.700 -0.275 0.000 2.383 16 S HA -0.150 4.319 4.470 -0.002 0.000 0.227 16 S C 1.645 176.132 174.600 -0.189 0.000 1.026 16 S CA 1.355 59.439 58.200 -0.194 0.000 0.981 16 S CB -0.395 62.731 63.200 -0.123 0.000 0.818 16 S HN 0.537 nan 8.310 nan 0.000 0.472 17 D N 1.245 121.526 120.400 -0.198 0.000 2.117 17 D HA -0.058 4.581 4.640 -0.002 0.000 0.198 17 D C 1.904 178.207 176.300 0.005 0.000 0.982 17 D CA 0.636 54.595 54.000 -0.068 0.000 0.828 17 D CB -0.341 40.466 40.800 0.010 0.000 0.967 17 D HN 0.235 nan 8.370 nan 0.000 0.464 18 L N 1.089 122.249 121.223 -0.105 0.000 2.093 18 L HA -0.147 4.191 4.340 -0.002 0.000 0.208 18 L C 2.298 179.200 176.870 0.052 0.000 1.085 18 L CA 1.647 56.601 54.840 0.189 0.000 0.755 18 L CB -0.652 41.617 42.059 0.349 0.000 0.904 18 L HN -0.042 nan 8.230 nan 0.000 0.435 19 Q N -0.509 119.114 119.800 -0.295 0.000 2.084 19 Q HA -0.281 4.058 4.340 -0.002 0.000 0.202 19 Q C 2.452 178.184 176.000 -0.448 0.000 0.978 19 Q CA 1.949 57.169 55.803 -0.972 0.000 0.844 19 Q CB -0.169 27.910 28.738 -1.098 0.000 0.898 19 Q HN 0.575 nan 8.270 nan 0.000 0.426 20 R N -0.009 120.360 120.500 -0.219 0.000 2.062 20 R HA -0.102 4.237 4.340 -0.002 0.000 0.231 20 R C 2.272 178.561 176.300 -0.018 0.000 1.136 20 R CA 1.373 57.413 56.100 -0.100 0.000 0.948 20 R CB -0.268 30.003 30.300 -0.049 0.000 0.845 20 R HN 0.333 nan 8.270 nan 0.000 0.430 21 L N -0.457 120.801 121.223 0.058 0.000 2.201 21 L HA 0.023 4.361 4.340 -0.002 0.000 0.212 21 L C 1.942 178.886 176.870 0.123 0.000 1.105 21 L CA 1.103 56.014 54.840 0.118 0.000 0.775 21 L CB -0.352 41.834 42.059 0.212 0.000 0.913 21 L HN 0.758 nan 8.230 nan 0.000 0.440 22 G N 0.686 109.563 108.800 0.129 0.000 2.900 22 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.223 22 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.223 22 G C 0.404 175.447 174.900 0.239 0.000 1.293 22 G CA 0.567 45.766 45.100 0.165 0.000 0.792 22 G HN 0.487 nan 8.290 nan 0.000 0.527 23 K N -0.341 120.193 120.400 0.223 0.000 2.527 23 K HA 0.858 5.177 4.320 -0.002 0.000 0.260 23 K C -0.645 176.102 176.600 0.245 0.000 0.937 23 K CA -0.202 56.233 56.287 0.248 0.000 0.826 23 K CB 2.217 34.830 32.500 0.188 0.000 1.359 23 K HN 1.689 nan 8.250 nan 0.000 0.434 24 A N 1.609 124.596 122.820 0.278 0.000 2.581 24 A HA 0.601 4.920 4.320 -0.002 0.000 0.290 24 A C -1.690 175.999 177.584 0.174 0.000 1.119 24 A CA -1.004 51.154 52.037 0.203 0.000 0.670 24 A CB 1.595 20.731 19.000 0.226 0.000 1.280 24 A HN 0.796 nan 8.150 nan 0.000 0.425 25 R N 0.803 121.337 120.500 0.057 0.000 2.312 25 R HA 0.324 4.663 4.340 -0.002 0.000 0.311 25 R C -1.308 174.971 176.300 -0.035 0.000 1.004 25 R CA -0.397 55.745 56.100 0.069 0.000 0.902 25 R CB 0.766 31.107 30.300 0.069 0.000 1.073 25 R HN 0.743 nan 8.270 nan 0.000 0.457 26 W N 6.778 127.986 121.300 -0.153 0.000 2.314 26 W HA 0.183 4.842 4.660 -0.001 0.000 0.310 26 W C -1.185 175.178 176.519 -0.260 0.000 1.075 26 W CA -0.267 56.947 57.345 -0.219 0.000 1.253 26 W CB 0.873 30.198 29.460 -0.225 0.000 1.238 26 W HN 0.834 nan 8.180 nan 0.000 0.440 27 D N 0.727 120.908 120.400 -0.365 0.000 2.837 27 D HA 0.575 5.214 4.640 -0.002 0.000 0.294 27 D C 0.785 176.751 176.300 -0.556 0.000 1.158 27 D CA -0.186 53.623 54.000 -0.318 0.000 1.073 27 D CB 0.547 41.212 40.800 -0.225 0.000 1.419 27 D HN 0.479 nan 8.370 nan 0.000 0.584 28 G N -1.508 106.912 108.800 -0.633 0.000 2.153 28 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.252 28 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.252 28 G C -0.060 174.317 174.900 -0.873 0.000 0.994 28 G CA 0.317 44.673 45.100 -1.240 0.000 0.698 28 G HN 0.626 nan 8.290 nan 0.000 0.521 29 V N 1.420 121.022 119.914 -0.521 0.000 2.427 29 V HA 0.459 4.578 4.120 -0.002 0.000 0.268 29 V C 0.926 176.634 176.094 -0.645 0.000 1.046 29 V CA -0.193 61.878 62.300 -0.382 0.000 0.970 29 V CB 1.246 32.982 31.823 -0.145 0.000 1.001 29 V HN 0.302 nan 8.190 nan 0.000 0.476 30 R N 3.610 123.668 120.500 -0.736 0.000 2.727 30 R HA 0.295 4.634 4.340 -0.002 0.000 0.410 30 R C -0.178 175.669 176.300 -0.755 0.000 1.101 30 R CA -0.165 55.143 56.100 -1.320 0.000 1.045 30 R CB 0.218 29.926 30.300 -0.986 0.000 1.380 30 R HN 0.685 nan 8.270 nan 0.000 0.587 31 N N 0.142 118.637 118.700 -0.342 0.000 2.346 31 N HA 0.089 4.828 4.740 -0.002 0.000 0.289 31 N C 0.314 175.891 175.510 0.110 0.000 1.027 31 N CA -0.225 52.785 53.050 -0.066 0.000 0.864 31 N CB 1.052 39.533 38.487 -0.011 0.000 1.370 31 N HN -0.127 nan 8.380 nan 0.000 0.481 32 Y N 1.886 122.363 120.300 0.295 0.000 2.224 32 Y HA -0.159 4.390 4.550 -0.002 0.000 0.289 32 Y C 2.587 178.532 175.900 0.075 0.000 1.146 32 Y CA 1.525 59.739 58.100 0.191 0.000 1.182 32 Y CB -0.126 38.381 38.460 0.078 0.000 0.983 32 Y HN 0.673 nan 8.280 nan 0.000 0.524 33 Q N -0.062 119.856 119.800 0.197 0.000 2.079 33 Q HA -0.175 4.164 4.340 -0.002 0.000 0.200 33 Q C 2.378 178.434 176.000 0.093 0.000 0.974 33 Q CA 1.470 57.312 55.803 0.064 0.000 0.840 33 Q CB -0.239 28.556 28.738 0.097 0.000 0.898 33 Q HN 0.452 nan 8.270 nan 0.000 0.430 34 A N 1.263 124.188 122.820 0.174 0.000 1.898 34 A HA -0.196 4.123 4.320 -0.002 0.000 0.216 34 A C 2.129 179.795 177.584 0.136 0.000 1.181 34 A CA 1.424 53.582 52.037 0.201 0.000 0.620 34 A CB -0.672 18.394 19.000 0.110 0.000 0.819 34 A HN 0.421 nan 8.150 nan 0.000 0.442 35 R N -0.197 120.380 120.500 0.128 0.000 2.073 35 R HA -0.176 4.162 4.340 -0.002 0.000 0.234 35 R C 1.668 177.999 176.300 0.051 0.000 1.134 35 R CA 1.848 58.022 56.100 0.123 0.000 0.952 35 R CB -0.394 30.067 30.300 0.269 0.000 0.850 35 R HN 0.500 nan 8.270 nan 0.000 0.433 36 N N 0.131 118.845 118.700 0.022 0.000 2.120 36 N HA -0.156 4.582 4.740 -0.002 0.000 0.188 36 N C 1.584 177.041 175.510 -0.089 0.000 1.024 36 N CA 1.256 54.261 53.050 -0.074 0.000 0.852 36 N CB -0.444 37.949 38.487 -0.157 0.000 1.003 36 N HN 0.151 nan 8.380 nan 0.000 0.424 37 F N 1.259 121.202 119.950 -0.012 0.000 2.102 37 F HA -0.012 4.514 4.527 -0.002 0.000 0.298 37 F C 2.348 177.935 175.800 -0.355 0.000 1.105 37 F CA 0.325 58.288 58.000 -0.062 0.000 1.239 37 F CB -0.935 38.099 39.000 0.056 0.000 0.991 37 F HN -0.008 nan 8.300 nan 0.000 0.474 38 L N 0.110 121.264 121.223 -0.116 0.000 2.042 38 L HA -0.248 4.091 4.340 -0.002 0.000 0.210 38 L C 2.489 179.191 176.870 -0.279 0.000 1.076 38 L CA 1.594 56.249 54.840 -0.307 0.000 0.749 38 L CB -0.281 41.657 42.059 -0.201 0.000 0.893 38 L HN 0.033 nan 8.230 nan 0.000 0.432 39 R N -0.506 119.904 120.500 -0.150 0.000 2.189 39 R HA -0.057 4.282 4.340 -0.002 0.000 0.223 39 R C 1.020 177.259 176.300 -0.102 0.000 1.092 39 R CA 1.080 57.115 56.100 -0.108 0.000 0.989 39 R CB -0.551 29.714 30.300 -0.057 0.000 0.876 39 R HN 0.575 nan 8.270 nan 0.000 0.457 43 E N 0.132 120.337 120.200 0.009 0.000 2.465 43 E HA 0.356 4.705 4.350 -0.002 0.000 0.260 43 E C 1.205 177.812 176.600 0.013 0.000 0.980 43 E CA 1.401 57.812 56.400 0.019 0.000 0.927 43 E CB 0.384 30.097 29.700 0.022 0.000 0.934 43 E HN 1.972 nan 8.360 nan 0.000 0.459 44 G N 3.291 112.104 108.800 0.021 0.000 2.258 44 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.233 44 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.233 44 G C -0.007 174.881 174.900 -0.020 0.000 1.006 44 G CA -0.104 44.996 45.100 0.000 0.000 0.620 44 G HN 0.574 nan 8.290 nan 0.000 0.511 45 D N 1.739 122.142 120.400 0.005 0.000 2.400 45 D HA 0.478 5.117 4.640 -0.002 0.000 0.238 45 D C 0.740 177.078 176.300 0.063 0.000 1.157 45 D CA 0.603 54.613 54.000 0.016 0.000 0.889 45 D CB 0.628 41.559 40.800 0.219 0.000 1.199 45 D HN 0.598 nan 8.370 nan 0.000 0.436 46 E N -0.002 120.190 120.200 -0.013 0.000 2.263 46 E HA 0.612 4.961 4.350 -0.002 0.000 0.264 46 E C -0.759 175.955 176.600 0.189 0.000 0.923 46 E CA -0.910 55.505 56.400 0.025 0.000 0.802 46 E CB 1.757 31.388 29.700 -0.115 0.000 1.228 46 E HN 0.379 nan 8.360 nan 0.000 0.417 47 F N -1.057 118.988 119.950 0.159 0.000 2.631 47 F HA 0.568 5.093 4.527 -0.002 0.000 0.308 47 F C -1.465 174.479 175.800 0.240 0.000 1.097 47 F CA -1.369 56.767 58.000 0.227 0.000 0.952 47 F CB 0.655 39.703 39.000 0.080 0.000 1.307 47 F HN 0.187 nan 8.300 nan 0.000 0.450 48 F N 2.942 123.172 119.950 0.467 0.000 2.427 48 F HA 0.335 4.861 4.527 -0.002 0.000 0.352 48 F C -0.226 175.768 175.800 0.323 0.000 1.100 48 F CA -0.725 57.368 58.000 0.155 0.000 1.191 48 F CB 0.785 39.830 39.000 0.074 0.000 1.128 48 F HN 0.453 nan 8.300 nan 0.000 0.533 49 F N 5.689 125.772 119.950 0.223 0.000 2.404 49 F HA 0.220 4.745 4.527 -0.002 0.000 0.359 49 F C -0.772 175.166 175.800 0.230 0.000 1.134 49 F CA -1.171 57.022 58.000 0.321 0.000 1.160 49 F CB -0.253 38.832 39.000 0.143 0.000 1.186 49 F HN 0.345 nan 8.300 nan 0.000 0.526 50 Y N 6.168 126.746 120.300 0.463 0.000 2.341 50 Y HA 0.316 4.865 4.550 -0.002 0.000 0.340 50 Y C -0.304 175.880 175.900 0.473 0.000 0.997 50 Y CA -0.620 57.682 58.100 0.337 0.000 1.149 50 Y CB 0.281 38.882 38.460 0.236 0.000 1.171 50 Y HN 0.530 nan 8.280 nan 0.000 0.494 51 H N 4.451 123.432 119.070 -0.149 0.000 2.800 51 H HA 0.309 4.864 4.556 -0.002 0.000 0.291 51 H C -0.091 175.108 175.328 -0.216 0.000 1.076 51 H CA -0.403 55.609 56.048 -0.061 0.000 1.452 51 H CB 0.816 30.523 29.762 -0.092 0.000 1.461 51 H HN 0.730 nan 8.280 nan 0.000 0.488 52 S N 1.855 117.675 115.700 0.200 0.000 2.664 52 S HA 0.277 4.745 4.470 -0.002 0.000 0.304 52 S C 0.182 174.860 174.600 0.131 0.000 1.099 52 S CA -0.997 57.348 58.200 0.242 0.000 1.003 52 S CB 1.742 65.163 63.200 0.367 0.000 1.092 52 S HN 0.701 nan 8.310 nan 0.000 0.525 53 S N -0.223 115.550 115.700 0.122 0.000 3.484 53 S HA -0.117 4.352 4.470 -0.002 0.000 0.384 53 S C 0.271 174.893 174.600 0.036 0.000 0.932 53 S CA 0.559 58.801 58.200 0.070 0.000 1.293 53 S CB -2.751 60.485 63.200 0.059 0.000 0.919 53 S HN 1.749 nan 8.310 nan 0.000 0.540 54 C N -1.352 117.966 119.300 0.030 0.000 3.332 54 C HA 0.790 5.249 4.460 -0.002 0.000 0.329 54 C C -1.107 173.890 174.990 0.011 0.000 1.434 54 C CA -1.096 57.926 59.018 0.006 0.000 1.314 54 C CB 0.846 28.575 27.740 -0.017 0.000 1.664 54 C HN 0.310 nan 8.230 nan 0.000 0.457 55 P HA -0.046 nan 4.420 nan 0.000 0.220 55 P C 0.246 177.552 177.300 0.010 0.000 1.148 55 P CA 1.630 64.734 63.100 0.007 0.000 0.803 55 P CB 0.294 31.994 31.700 0.001 0.000 0.782 56 E N 0.846 121.053 120.200 0.011 0.000 3.374 56 E HA 0.241 4.589 4.350 -0.002 0.000 0.223 56 E C -2.402 174.195 176.600 -0.005 0.000 1.210 56 E CA -2.249 54.156 56.400 0.009 0.000 0.987 56 E CB 1.022 30.728 29.700 0.011 0.000 1.322 56 E HN 0.150 nan 8.360 nan 0.000 0.404 57 P HA 0.326 nan 4.420 nan 0.000 0.271 57 P C 0.124 177.297 177.300 -0.212 0.000 1.216 57 P CA 0.366 63.397 63.100 -0.114 0.000 0.776 57 P CB 1.596 33.297 31.700 0.001 0.000 0.881 58 G N 1.596 110.028 108.800 -0.614 0.000 2.359 58 G HA2 0.120 4.079 3.960 -0.002 0.000 0.293 58 G HA3 0.120 4.079 3.960 -0.002 0.000 0.293 58 G C -1.286 173.362 174.900 -0.420 0.000 1.300 58 G CA -0.957 43.897 45.100 -0.411 0.000 0.888 58 G HN 0.437 nan 8.290 nan 0.000 0.541 59 I N 1.588 122.112 120.570 -0.078 0.000 2.505 59 I HA 0.364 4.533 4.170 -0.002 0.000 0.287 59 I C 1.426 177.418 176.117 -0.208 0.000 1.104 59 I CA 0.517 61.773 61.300 -0.073 0.000 1.387 59 I CB 1.411 39.339 38.000 -0.120 0.000 1.404 59 I HN 0.750 nan 8.210 nan 0.000 0.528 60 A N 5.049 127.618 122.820 -0.419 0.000 2.252 60 A HA 0.629 4.948 4.320 -0.002 0.000 0.213 60 A C 0.870 177.956 177.584 -0.829 0.000 1.188 60 A CA 0.575 52.253 52.037 -0.598 0.000 0.863 60 A CB 0.248 18.601 19.000 -1.078 0.000 0.893 60 A HN 0.860 nan 8.150 nan 0.000 0.495 61 G N -1.226 106.962 108.800 -1.020 0.000 2.335 61 G HA2 0.453 4.411 3.960 -0.002 0.000 0.291 61 G HA3 0.453 4.411 3.960 -0.002 0.000 0.291 61 G C -1.697 172.843 174.900 -0.600 0.000 1.261 61 G CA -0.532 43.897 45.100 -1.118 0.000 0.871 61 G HN 0.217 nan 8.290 nan 0.000 0.491 62 I N 0.278 120.597 120.570 -0.418 0.000 2.647 62 I HA 0.694 4.862 4.170 -0.002 0.000 0.295 62 I C 0.499 176.338 176.117 -0.463 0.000 1.078 62 I CA -0.738 60.383 61.300 -0.297 0.000 1.048 62 I CB 2.377 40.315 38.000 -0.103 0.000 1.239 62 I HN 0.868 nan 8.210 nan 0.000 0.421 63 G N 3.747 112.058 108.800 -0.815 0.000 2.730 63 G HA2 0.778 4.737 3.960 -0.002 0.000 0.289 63 G HA3 0.778 4.737 3.960 -0.002 0.000 0.289 63 G C -1.652 172.945 174.900 -0.505 0.000 1.341 63 G CA -0.623 44.013 45.100 -0.773 0.000 0.932 63 G HN 0.654 nan 8.290 nan 0.000 0.481 64 K N -1.026 119.377 120.400 0.005 0.000 2.482 64 K HA 0.649 4.968 4.320 -0.002 0.000 0.257 64 K C -1.204 175.563 176.600 0.280 0.000 0.969 64 K CA -0.991 55.388 56.287 0.153 0.000 0.842 64 K CB 2.184 34.726 32.500 0.069 0.000 1.359 64 K HN 0.215 nan 8.250 nan 0.000 0.441 65 I N 3.444 124.130 120.570 0.192 0.000 2.352 65 I HA 0.017 4.185 4.170 -0.002 0.000 0.290 65 I C 1.209 177.385 176.117 0.098 0.000 1.036 65 I CA -0.537 60.833 61.300 0.116 0.000 1.336 65 I CB 1.009 39.020 38.000 0.018 0.000 1.407 65 I HN 0.770 nan 8.210 nan 0.000 0.497 66 V N 3.302 123.285 119.914 0.115 0.000 3.263 66 V HA 0.317 4.436 4.120 -0.002 0.000 0.248 66 V C 0.675 176.821 176.094 0.088 0.000 1.145 66 V CA 0.346 62.708 62.300 0.102 0.000 1.107 66 V CB -0.024 31.874 31.823 0.125 0.000 0.797 66 V HN 0.725 nan 8.190 nan 0.000 0.467 67 K N 1.994 122.455 120.400 0.102 0.000 2.535 67 K HA 0.469 4.788 4.320 -0.002 0.000 0.250 67 K C -0.022 176.647 176.600 0.114 0.000 0.948 67 K CA -0.010 56.344 56.287 0.112 0.000 0.796 67 K CB 2.090 34.678 32.500 0.147 0.000 1.216 67 K HN 0.475 nan 8.250 nan 0.000 0.432 68 T N 0.569 115.173 114.554 0.083 0.000 2.748 68 T HA 0.336 4.684 4.350 -0.002 0.000 0.304 68 T C 0.649 175.406 174.700 0.094 0.000 1.041 68 T CA -0.507 61.619 62.100 0.043 0.000 1.033 68 T CB 0.818 69.698 68.868 0.020 0.000 0.995 68 T HN 0.649 nan 8.240 nan 0.000 0.536 69 A N 1.892 124.708 122.820 -0.008 0.000 2.587 69 A HA 0.456 4.775 4.320 -0.002 0.000 0.235 69 A C -0.142 177.487 177.584 0.075 0.000 1.044 69 A CA -0.058 51.945 52.037 -0.057 0.000 0.754 69 A CB -1.092 17.855 19.000 -0.088 0.000 0.968 69 A HN 1.146 nan 8.150 nan 0.000 0.509 70 Y N -0.799 119.502 120.300 0.002 0.000 2.625 70 Y HA 0.687 5.236 4.550 -0.002 0.000 0.338 70 Y C -3.204 172.711 175.900 0.026 0.000 1.123 70 Y CA -3.430 54.676 58.100 0.011 0.000 1.046 70 Y CB 0.306 38.772 38.460 0.011 0.000 1.299 70 Y HN 0.395 nan 8.280 nan 0.000 0.464 71 P HA -0.050 nan 4.420 nan 0.000 0.261 71 P C -0.577 176.814 177.300 0.150 0.000 1.183 71 P CA 0.496 63.681 63.100 0.140 0.000 0.761 71 P CB 0.396 32.177 31.700 0.135 0.000 0.785 72 D N 6.115 126.562 120.400 0.077 0.000 2.342 72 D HA 0.005 4.644 4.640 -0.002 0.000 0.260 72 D C -1.043 175.329 176.300 0.120 0.000 1.278 72 D CA -2.025 52.008 54.000 0.056 0.000 0.910 72 D CB 0.499 41.334 40.800 0.059 0.000 1.079 72 D HN 0.242 nan 8.370 nan 0.000 0.496 73 P HA -0.165 nan 4.420 nan 0.000 0.222 73 P C 1.149 178.513 177.300 0.107 0.000 1.147 73 P CA 1.102 64.277 63.100 0.125 0.000 0.790 73 P CB -0.071 31.706 31.700 0.129 0.000 0.780 74 T N -2.504 112.108 114.554 0.096 0.000 2.915 74 T HA 0.023 4.372 4.350 -0.002 0.000 0.269 74 T C 2.059 176.853 174.700 0.157 0.000 1.071 74 T CA 1.032 63.198 62.100 0.110 0.000 1.132 74 T CB -0.973 67.968 68.868 0.122 0.000 0.878 74 T HN 0.033 nan 8.240 nan 0.000 0.479 75 A N 1.592 124.513 122.820 0.167 0.000 2.019 75 A HA 0.240 4.559 4.320 -0.002 0.000 0.219 75 A C 2.225 179.962 177.584 0.255 0.000 1.164 75 A CA 1.005 53.171 52.037 0.214 0.000 0.644 75 A CB -0.682 18.497 19.000 0.297 0.000 0.805 75 A HN 0.603 nan 8.150 nan 0.000 0.449 76 L N -0.544 120.806 121.223 0.212 0.000 2.592 76 L HA 0.136 4.475 4.340 -0.002 0.000 0.227 76 L C 0.063 177.029 176.870 0.160 0.000 1.127 76 L CA -0.135 54.827 54.840 0.203 0.000 0.884 76 L CB -0.050 42.085 42.059 0.126 0.000 1.065 76 L HN 0.167 nan 8.230 nan 0.000 0.457 77 D N 0.786 121.267 120.400 0.135 0.000 2.443 77 D HA 0.192 4.830 4.640 -0.002 0.000 0.221 77 D C -1.757 174.409 176.300 -0.223 0.000 1.097 77 D CA -2.253 51.735 54.000 -0.019 0.000 0.865 77 D CB 1.777 42.575 40.800 -0.002 0.000 1.034 77 D HN -0.163 nan 8.370 nan 0.000 0.511 78 P HA -0.081 nan 4.420 nan 0.000 0.221 78 P C 0.471 177.533 177.300 -0.397 0.000 1.145 78 P CA 0.846 63.438 63.100 -0.846 0.000 0.795 78 P CB 0.372 31.763 31.700 -0.516 0.000 0.775 79 D N -1.621 118.630 120.400 -0.249 0.000 2.349 79 D HA 0.017 4.656 4.640 -0.002 0.000 0.215 79 D C 0.704 176.863 176.300 -0.235 0.000 1.016 79 D CA 0.575 54.454 54.000 -0.203 0.000 0.870 79 D CB 0.069 40.777 40.800 -0.154 0.000 0.917 79 D HN 0.126 nan 8.370 nan 0.000 0.524 80 S N -0.114 115.480 115.700 -0.177 0.000 2.562 80 S HA 0.037 4.506 4.470 -0.002 0.000 0.275 80 S C 1.171 175.646 174.600 -0.207 0.000 1.281 80 S CA -0.484 57.617 58.200 -0.166 0.000 1.045 80 S CB 0.828 64.021 63.200 -0.011 0.000 0.962 80 S HN 0.121 nan 8.310 nan 0.000 0.503 81 H N 3.325 122.216 119.070 -0.299 0.000 2.545 81 H HA 0.010 4.565 4.556 -0.001 0.000 0.282 81 H C -0.014 174.976 175.328 -0.563 0.000 1.020 81 H CA 1.147 56.915 56.048 -0.467 0.000 1.243 81 H CB 0.035 29.392 29.762 -0.676 0.000 1.377 81 H HN 0.684 nan 8.280 nan 0.000 0.581 82 Y N -0.415 119.918 120.300 0.055 0.000 2.658 82 Y HA 0.096 4.645 4.550 -0.002 0.000 0.276 82 Y C 1.073 176.976 175.900 0.005 0.000 1.167 82 Y CA -0.704 57.376 58.100 -0.034 0.000 1.230 82 Y CB -0.531 37.861 38.460 -0.112 0.000 1.144 82 Y HN 0.208 nan 8.280 nan 0.000 0.529 83 H N 1.497 120.583 119.070 0.028 0.000 2.897 83 H HA 0.032 4.588 4.556 -0.001 0.000 0.347 83 H C -0.680 174.686 175.328 0.064 0.000 1.068 83 H CA 0.613 56.684 56.048 0.039 0.000 1.426 83 H CB 0.851 30.616 29.762 0.004 0.000 1.410 83 H HN 0.183 nan 8.280 nan 0.000 0.597 84 D N 3.307 123.506 120.400 -0.336 0.000 2.358 84 D HA 0.207 4.846 4.640 -0.002 0.000 0.253 84 D C 0.574 176.624 176.300 -0.416 0.000 1.288 84 D CA -0.098 53.759 54.000 -0.238 0.000 0.950 84 D CB 0.967 41.857 40.800 0.151 0.000 1.197 84 D HN 0.695 nan 8.370 nan 0.000 0.550 85 A N 3.994 126.472 122.820 -0.570 0.000 2.076 85 A HA -0.171 4.147 4.320 -0.002 0.000 0.220 85 A C 1.775 179.320 177.584 -0.066 0.000 1.160 85 A CA 1.207 53.078 52.037 -0.275 0.000 0.653 85 A CB -0.145 18.793 19.000 -0.104 0.000 0.801 85 A HN 0.539 nan 8.150 nan 0.000 0.455 86 K N -0.427 119.949 120.400 -0.040 0.000 2.432 86 K HA 0.224 4.543 4.320 -0.002 0.000 0.196 86 K C 0.745 177.353 176.600 0.013 0.000 1.038 86 K CA 0.359 56.650 56.287 0.006 0.000 0.986 86 K CB -0.092 32.423 32.500 0.026 0.000 0.782 86 K HN 0.467 nan 8.250 nan 0.000 0.485 87 A N 1.703 124.539 122.820 0.026 0.000 2.316 87 A HA 0.332 4.651 4.320 -0.002 0.000 0.284 87 A C 0.273 177.886 177.584 0.049 0.000 1.115 87 A CA -0.319 51.742 52.037 0.041 0.000 0.812 87 A CB 0.486 19.545 19.000 0.098 0.000 1.064 87 A HN 0.223 nan 8.150 nan 0.000 0.489 88 T N -2.471 112.105 114.554 0.037 0.000 2.901 88 T HA 0.504 4.853 4.350 -0.002 0.000 0.293 88 T C 1.081 175.805 174.700 0.040 0.000 1.084 88 T CA 0.171 62.295 62.100 0.040 0.000 1.008 88 T CB 0.898 69.780 68.868 0.024 0.000 1.170 88 T HN 1.081 nan 8.240 nan 0.000 0.509 89 T N -1.044 113.534 114.554 0.041 0.000 2.803 89 T HA -0.108 4.241 4.350 -0.002 0.000 0.269 89 T C 1.270 175.987 174.700 0.027 0.000 1.052 89 T CA 1.532 63.655 62.100 0.039 0.000 1.136 89 T CB -0.616 68.272 68.868 0.034 0.000 0.864 89 T HN 0.775 nan 8.240 nan 0.000 0.467 90 E N 0.297 120.508 120.200 0.018 0.000 2.385 90 E HA 0.157 4.506 4.350 -0.002 0.000 0.194 90 E C 0.542 177.142 176.600 -0.000 0.000 1.013 90 E CA 0.270 56.675 56.400 0.009 0.000 0.866 90 E CB 0.277 29.980 29.700 0.005 0.000 0.832 90 E HN 0.272 nan 8.360 nan 0.000 0.500 91 K N 1.502 121.901 120.400 -0.002 0.000 2.752 91 K HA 0.160 4.479 4.320 -0.002 0.000 0.199 91 K C -1.631 174.953 176.600 -0.027 0.000 1.069 91 K CA -0.359 55.916 56.287 -0.021 0.000 1.033 91 K CB 0.240 32.725 32.500 -0.026 0.000 1.229 91 K HN -0.176 nan 8.250 nan 0.000 0.572 92 N N 3.603 122.287 118.700 -0.028 0.000 2.469 92 N HA 0.366 5.104 4.740 -0.002 0.000 0.253 92 N C -2.095 173.339 175.510 -0.126 0.000 0.970 92 N CA -2.055 50.977 53.050 -0.029 0.000 0.940 92 N CB 1.762 40.271 38.487 0.037 0.000 1.128 92 N HN 0.260 nan 8.380 nan 0.000 0.503 93 P HA 0.141 nan 4.420 nan 0.000 0.241 93 P C -0.676 176.192 177.300 -0.719 0.000 1.191 93 P CA 0.610 63.368 63.100 -0.570 0.000 0.771 93 P CB 0.091 31.312 31.700 -0.798 0.000 0.929 94 W N -0.727 120.571 121.300 -0.003 0.000 2.639 94 W HA 0.544 5.202 4.660 -0.002 0.000 0.347 94 W C -0.007 176.474 176.519 -0.064 0.000 1.067 94 W CA -0.666 56.650 57.345 -0.049 0.000 1.218 94 W CB 1.194 30.610 29.460 -0.075 0.000 1.393 94 W HN -0.432 nan 8.180 nan 0.000 0.557 95 S N 0.910 116.720 115.700 0.184 0.000 2.526 95 S HA 0.861 5.329 4.470 -0.002 0.000 0.293 95 S C -0.600 173.924 174.600 -0.127 0.000 1.092 95 S CA -0.780 57.412 58.200 -0.012 0.000 0.980 95 S CB 1.695 64.873 63.200 -0.037 0.000 1.048 95 S HN 0.571 nan 8.310 nan 0.000 0.483 96 A N 1.515 124.119 122.820 -0.360 0.000 2.389 96 A HA 1.004 5.323 4.320 -0.002 0.000 0.293 96 A C -1.437 175.727 177.584 -0.699 0.000 1.186 96 A CA -0.759 51.010 52.037 -0.447 0.000 0.828 96 A CB 0.719 19.446 19.000 -0.455 0.000 1.369 96 A HN 0.957 nan 8.150 nan 0.000 0.446 97 L N -2.980 117.986 121.223 -0.429 0.000 2.720 97 L HA 0.710 5.049 4.340 -0.002 0.000 0.261 97 L C -1.729 175.180 176.870 0.065 0.000 1.046 97 L CA -0.901 53.809 54.840 -0.216 0.000 0.886 97 L CB 1.027 42.990 42.059 -0.159 0.000 1.493 97 L HN 0.395 nan 8.230 nan 0.000 0.407 98 D N 1.508 122.031 120.400 0.204 0.000 2.168 98 D HA 0.742 5.381 4.640 -0.002 0.000 0.246 98 D C -0.313 176.102 176.300 0.193 0.000 1.050 98 D CA 0.166 54.299 54.000 0.222 0.000 0.857 98 D CB 2.232 43.169 40.800 0.228 0.000 1.169 98 D HN 0.794 nan 8.370 nan 0.000 0.453 99 I N -2.197 118.535 120.570 0.270 0.000 2.957 99 I HA 0.876 5.045 4.170 -0.002 0.000 0.310 99 I C 0.069 176.406 176.117 0.368 0.000 1.063 99 I CA -0.979 60.529 61.300 0.346 0.000 1.033 99 I CB 2.490 40.796 38.000 0.511 0.000 1.230 99 I HN 0.286 nan 8.210 nan 0.000 0.447 100 G N 1.856 110.867 108.800 0.351 0.000 2.574 100 G HA2 0.559 4.518 3.960 -0.002 0.000 0.299 100 G HA3 0.559 4.518 3.960 -0.002 0.000 0.299 100 G C -1.760 173.326 174.900 0.310 0.000 1.298 100 G CA -0.781 44.505 45.100 0.309 0.000 0.952 100 G HN 0.680 nan 8.290 nan 0.000 0.477 101 F N 1.485 121.534 119.950 0.166 0.000 2.443 101 F HA 0.432 4.958 4.527 -0.002 0.000 0.353 101 F C 0.665 176.504 175.800 0.065 0.000 1.101 101 F CA 0.142 58.208 58.000 0.108 0.000 1.226 101 F CB 1.410 40.464 39.000 0.089 0.000 1.140 101 F HN 0.140 nan 8.300 nan 0.000 0.557 102 V N 2.434 121.812 119.914 -0.893 0.000 3.029 102 V HA 0.216 4.334 4.120 -0.002 0.000 0.230 102 V C -0.778 174.746 176.094 -0.949 0.000 1.254 102 V CA 0.434 62.352 62.300 -0.637 0.000 1.276 102 V CB 0.460 32.098 31.823 -0.308 0.000 1.080 102 V HN 0.783 nan 8.190 nan 0.000 0.495 103 D N -1.575 118.141 120.400 -1.140 0.000 2.623 103 D HA 0.445 5.084 4.640 -0.002 0.000 0.241 103 D C -1.697 174.408 176.300 -0.326 0.000 1.241 103 D CA -0.250 53.394 54.000 -0.594 0.000 0.788 103 D CB 2.399 43.132 40.800 -0.111 0.000 1.413 103 D HN 0.177 nan 8.370 nan 0.000 0.429 104 I N 2.430 123.071 120.570 0.119 0.000 2.498 104 I HA 0.473 4.642 4.170 -0.002 0.000 0.290 104 I C -1.023 175.240 176.117 0.244 0.000 1.032 104 I CA -0.725 60.648 61.300 0.121 0.000 1.073 104 I CB 0.725 38.870 38.000 0.242 0.000 1.251 104 I HN 0.171 nan 8.210 nan 0.000 0.426 105 F N 6.236 126.161 119.950 -0.042 0.000 2.399 105 F HA 0.291 4.817 4.527 -0.002 0.000 0.342 105 F C 1.409 177.180 175.800 -0.048 0.000 1.106 105 F CA -0.775 57.191 58.000 -0.056 0.000 1.196 105 F CB 0.805 39.749 39.000 -0.093 0.000 1.163 105 F HN 0.557 nan 8.300 nan 0.000 0.547 106 K N 1.277 121.760 120.400 0.137 0.000 2.148 106 K HA -0.054 4.265 4.320 -0.002 0.000 0.204 106 K C -0.180 176.444 176.600 0.040 0.000 1.050 106 K CA 1.064 57.386 56.287 0.057 0.000 0.942 106 K CB 0.170 32.678 32.500 0.014 0.000 0.724 106 K HN 0.514 nan 8.250 nan 0.000 0.446 107 N N 0.739 119.464 118.700 0.042 0.000 2.352 107 N HA 0.140 4.878 4.740 -0.002 0.000 0.291 107 N C -1.270 174.278 175.510 0.063 0.000 1.040 107 N CA -0.461 52.599 53.050 0.016 0.000 0.864 107 N CB 2.402 40.866 38.487 -0.038 0.000 1.440 107 N HN -0.206 nan 8.380 nan 0.000 0.483 108 V N 2.337 122.276 119.914 0.040 0.000 2.740 108 V HA 0.085 4.204 4.120 -0.002 0.000 0.303 108 V C 0.761 176.888 176.094 0.054 0.000 1.054 108 V CA -0.150 62.175 62.300 0.041 0.000 1.106 108 V CB 0.520 32.325 31.823 -0.030 0.000 0.957 108 V HN 0.423 nan 8.190 nan 0.000 0.486 109 L N 5.115 126.396 121.223 0.098 0.000 2.302 109 L HA 0.378 4.717 4.340 -0.002 0.000 0.285 109 L C 1.176 178.116 176.870 0.117 0.000 1.090 109 L CA -0.133 54.788 54.840 0.135 0.000 0.866 109 L CB 0.290 42.408 42.059 0.098 0.000 1.244 109 L HN 0.843 nan 8.230 nan 0.000 0.435 110 G N 1.623 110.501 108.800 0.129 0.000 2.484 110 G HA2 0.048 4.007 3.960 -0.002 0.000 0.235 110 G HA3 0.048 4.007 3.960 -0.002 0.000 0.235 110 G C 0.821 175.815 174.900 0.156 0.000 1.282 110 G CA -0.479 44.686 45.100 0.109 0.000 0.857 110 G HN 0.619 nan 8.290 nan 0.000 0.571 111 L N 2.749 124.065 121.223 0.155 0.000 2.012 111 L HA 0.011 4.350 4.340 -0.002 0.000 0.210 111 L C 2.728 179.676 176.870 0.130 0.000 1.073 111 L CA 2.958 57.912 54.840 0.190 0.000 0.748 111 L CB -0.904 41.293 42.059 0.230 0.000 0.891 111 L HN 0.604 nan 8.230 nan 0.000 0.431 112 G N -1.817 107.056 108.800 0.121 0.000 2.442 112 G HA2 -0.375 3.583 3.960 -0.002 0.000 0.219 112 G HA3 -0.375 3.583 3.960 -0.002 0.000 0.219 112 G C 1.557 176.540 174.900 0.138 0.000 1.141 112 G CA 0.957 46.120 45.100 0.105 0.000 0.763 112 G HN 0.523 nan 8.290 nan 0.000 0.554 113 Y N 1.241 121.545 120.300 0.006 0.000 2.200 113 Y HA 0.048 4.596 4.550 -0.002 0.000 0.290 113 Y C 2.519 178.410 175.900 -0.016 0.000 1.137 113 Y CA 0.914 59.007 58.100 -0.012 0.000 1.163 113 Y CB -0.360 38.086 38.460 -0.024 0.000 0.988 113 Y HN 0.127 nan 8.280 nan 0.000 0.518 114 L N -0.151 121.029 121.223 -0.071 0.000 2.141 114 L HA -0.202 4.137 4.340 -0.002 0.000 0.209 114 L C 2.269 179.072 176.870 -0.112 0.000 1.094 114 L CA 1.439 56.177 54.840 -0.170 0.000 0.763 114 L CB -0.481 41.539 42.059 -0.065 0.000 0.908 114 L HN 0.056 nan 8.230 nan 0.000 0.437 115 K N -0.076 120.303 120.400 -0.034 0.000 2.362 115 K HA -0.148 4.171 4.320 -0.002 0.000 0.200 115 K C 1.820 178.402 176.600 -0.031 0.000 1.046 115 K CA 0.812 57.088 56.287 -0.019 0.000 0.952 115 K CB -0.013 32.496 32.500 0.015 0.000 0.753 115 K HN 0.440 nan 8.250 nan 0.000 0.466 116 Q N 0.333 120.105 119.800 -0.047 0.000 2.444 116 Q HA -0.005 4.334 4.340 -0.002 0.000 0.206 116 Q C -0.203 175.748 176.000 -0.081 0.000 0.948 116 Q CA 0.348 56.129 55.803 -0.038 0.000 0.946 116 Q CB 0.466 29.211 28.738 0.011 0.000 1.027 116 Q HN 0.158 nan 8.270 nan 0.000 0.513 117 Q N 0.265 119.987 119.800 -0.129 0.000 2.322 117 Q HA 0.086 4.425 4.340 -0.002 0.000 0.256 117 Q C 0.861 176.813 176.000 -0.080 0.000 0.960 117 Q CA 0.013 55.736 55.803 -0.133 0.000 0.934 117 Q CB 1.538 30.159 28.738 -0.196 0.000 1.200 117 Q HN 0.214 nan 8.270 nan 0.000 0.435 118 S N 2.108 117.773 115.700 -0.058 0.000 2.399 118 S HA -0.229 4.240 4.470 -0.002 0.000 0.231 118 S C 1.321 175.899 174.600 -0.036 0.000 1.022 118 S CA 1.065 59.242 58.200 -0.038 0.000 0.983 118 S CB 0.016 63.199 63.200 -0.028 0.000 0.803 118 S HN 0.617 nan 8.310 nan 0.000 0.480 119 Q N 0.347 120.120 119.800 -0.045 0.000 2.437 119 Q HA 0.192 4.531 4.340 -0.002 0.000 0.210 119 Q C 1.234 177.215 176.000 -0.033 0.000 0.972 119 Q CA 0.729 56.511 55.803 -0.036 0.000 0.903 119 Q CB -0.270 28.444 28.738 -0.040 0.000 0.967 119 Q HN 0.610 nan 8.270 nan 0.000 0.486 120 L N -0.439 120.757 121.223 -0.045 0.000 2.769 120 L HA 0.120 4.458 4.340 -0.002 0.000 0.240 120 L C 1.194 178.048 176.870 -0.027 0.000 1.163 120 L CA -0.073 54.744 54.840 -0.038 0.000 0.962 120 L CB 0.181 42.202 42.059 -0.063 0.000 1.258 120 L HN 0.121 nan 8.230 nan 0.000 0.513 121 E N 0.461 120.647 120.200 -0.022 0.000 2.209 121 E HA -0.202 4.147 4.350 -0.002 0.000 0.196 121 E C 1.344 177.941 176.600 -0.005 0.000 0.993 121 E CA 0.830 57.222 56.400 -0.013 0.000 0.819 121 E CB 0.150 29.843 29.700 -0.010 0.000 0.745 121 E HN 0.456 nan 8.360 nan 0.000 0.477 122 Q N 0.099 119.896 119.800 -0.004 0.000 2.360 122 Q HA 0.079 4.418 4.340 -0.002 0.000 0.202 122 Q C 0.118 176.119 176.000 0.002 0.000 0.915 122 Q CA -0.010 55.795 55.803 0.002 0.000 0.943 122 Q CB 0.171 28.911 28.738 0.004 0.000 1.064 122 Q HN 0.162 nan 8.270 nan 0.000 0.511 123 L N 2.089 123.310 121.223 -0.003 0.000 2.313 123 L HA 0.196 4.535 4.340 -0.002 0.000 0.282 123 L C -1.781 175.085 176.870 -0.008 0.000 1.092 123 L CA -1.500 53.336 54.840 -0.005 0.000 0.831 123 L CB 0.980 43.037 42.059 -0.004 0.000 1.159 123 L HN -0.159 nan 8.230 nan 0.000 0.442 124 P HA -0.225 nan 4.420 nan 0.000 0.217 124 P C 1.552 178.841 177.300 -0.018 0.000 1.151 124 P CA 1.051 64.152 63.100 0.001 0.000 0.849 124 P CB 0.101 31.808 31.700 0.012 0.000 0.787 125 L N 0.085 121.280 121.223 -0.047 0.000 2.081 125 L HA -0.143 4.196 4.340 -0.002 0.000 0.212 125 L C 1.814 178.651 176.870 -0.055 0.000 1.080 125 L CA 1.861 56.644 54.840 -0.095 0.000 0.754 125 L CB -0.869 41.102 42.059 -0.146 0.000 0.893 125 L HN -0.049 nan 8.230 nan 0.000 0.433 126 V N -3.459 116.438 119.914 -0.027 0.000 3.596 126 V HA 0.193 4.312 4.120 -0.002 0.000 0.289 126 V C 0.595 176.689 176.094 0.000 0.000 1.336 126 V CA -0.341 61.953 62.300 -0.009 0.000 1.137 126 V CB -0.737 31.079 31.823 -0.012 0.000 0.966 126 V HN 0.404 nan 8.190 nan 0.000 0.428 127 Q N 1.831 121.631 119.800 0.002 0.000 2.274 127 Q HA 0.348 4.687 4.340 -0.002 0.000 0.256 127 Q C -0.167 175.842 176.000 0.015 0.000 0.927 127 Q CA -0.347 55.462 55.803 0.010 0.000 0.939 127 Q CB 1.990 30.737 28.738 0.015 0.000 1.201 127 Q HN 0.474 nan 8.270 nan 0.000 0.426 128 K N 0.741 121.151 120.400 0.017 0.000 2.489 128 K HA 0.023 4.342 4.320 -0.002 0.000 0.278 128 K C 0.791 177.405 176.600 0.023 0.000 1.000 128 K CA 1.247 57.547 56.287 0.020 0.000 1.012 128 K CB 0.028 32.539 32.500 0.020 0.000 0.903 128 K HN 0.871 nan 8.250 nan 0.000 0.485 129 G N 1.884 110.699 108.800 0.025 0.000 2.179 129 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.260 129 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.260 129 G C 0.073 174.992 174.900 0.032 0.000 0.977 129 G CA 0.434 45.551 45.100 0.028 0.000 0.641 129 G HN 0.693 nan 8.290 nan 0.000 0.533 130 S N -0.239 115.479 115.700 0.029 0.000 2.528 130 S HA 0.648 5.117 4.470 -0.002 0.000 0.277 130 S C 1.071 175.688 174.600 0.029 0.000 1.297 130 S CA -0.052 58.167 58.200 0.031 0.000 1.052 130 S CB 0.623 63.837 63.200 0.023 0.000 0.917 130 S HN 0.415 nan 8.310 nan 0.000 0.492 131 R N 2.801 123.324 120.500 0.038 0.000 2.642 131 R HA 0.264 4.603 4.340 -0.002 0.000 0.435 131 R C -1.012 175.314 176.300 0.044 0.000 1.046 131 R CA -0.450 55.672 56.100 0.036 0.000 1.103 131 R CB 0.493 30.817 30.300 0.039 0.000 1.425 131 R HN 0.465 nan 8.270 nan 0.000 0.586 132 L N 1.414 122.667 121.223 0.050 0.000 2.319 132 L HA 0.151 4.490 4.340 -0.002 0.000 0.280 132 L C 1.170 178.066 176.870 0.044 0.000 1.099 132 L CA 0.537 55.422 54.840 0.075 0.000 0.828 132 L CB 1.491 43.618 42.059 0.113 0.000 1.150 132 L HN 0.120 nan 8.230 nan 0.000 0.442 133 S N 2.946 118.679 115.700 0.055 0.000 2.503 133 S HA 0.246 4.715 4.470 -0.002 0.000 0.215 133 S C 0.502 175.134 174.600 0.054 0.000 1.003 133 S CA -0.045 58.187 58.200 0.052 0.000 0.910 133 S CB 0.049 63.284 63.200 0.058 0.000 0.790 133 S HN 0.337 nan 8.310 nan 0.000 0.514 137 V N 0.735 120.495 119.914 -0.256 0.000 2.577 137 V HA 0.505 4.624 4.120 -0.002 0.000 0.303 137 V C 0.798 176.878 176.094 -0.024 0.000 1.042 137 V CA -0.125 62.171 62.300 -0.007 0.000 0.872 137 V CB 1.851 33.822 31.823 0.247 0.000 0.998 137 V HN 1.000 nan 8.190 nan 0.000 0.423 138 T N 2.108 116.670 114.554 0.013 0.000 2.813 138 T HA 0.454 4.803 4.350 -0.002 0.000 0.297 138 T C 1.454 176.230 174.700 0.126 0.000 1.036 138 T CA 0.273 62.387 62.100 0.022 0.000 1.044 138 T CB 1.481 70.356 68.868 0.012 0.000 0.993 138 T HN 0.894 nan 8.240 nan 0.000 0.535 139 A N 0.963 123.861 122.820 0.129 0.000 1.933 139 A HA -0.064 4.255 4.320 -0.002 0.000 0.218 139 A C 2.148 179.811 177.584 0.132 0.000 1.175 139 A CA 1.734 53.882 52.037 0.185 0.000 0.628 139 A CB -0.975 18.110 19.000 0.141 0.000 0.814 139 A HN 0.945 nan 8.150 nan 0.000 0.444 140 E N 0.090 120.342 120.200 0.086 0.000 2.072 140 E HA -0.176 4.173 4.350 -0.002 0.000 0.191 140 E C 2.171 178.810 176.600 0.065 0.000 0.985 140 E CA 1.502 57.939 56.400 0.061 0.000 0.801 140 E CB -0.311 29.409 29.700 0.034 0.000 0.750 140 E HN 0.766 nan 8.360 nan 0.000 0.452 141 Q N -0.360 119.489 119.800 0.081 0.000 2.119 141 Q HA -0.127 4.211 4.340 -0.002 0.000 0.201 141 Q C 1.884 177.963 176.000 0.132 0.000 0.972 141 Q CA 1.009 56.861 55.803 0.081 0.000 0.847 141 Q CB -0.281 28.511 28.738 0.089 0.000 0.903 141 Q HN 0.447 nan 8.270 nan 0.000 0.433 142 W N 1.166 122.445 121.300 -0.035 0.000 2.355 142 W HA -0.184 4.475 4.660 -0.002 0.000 0.309 142 W C 2.084 178.574 176.519 -0.049 0.000 1.206 142 W CA 1.859 59.152 57.345 -0.087 0.000 1.284 142 W CB -0.227 28.832 29.460 -0.667 0.000 1.145 142 W HN 0.171 nan 8.180 nan 0.000 0.502 143 A N 0.792 123.687 122.820 0.125 0.000 1.933 143 A HA -0.083 4.236 4.320 -0.002 0.000 0.218 143 A C 2.161 179.728 177.584 -0.029 0.000 1.175 143 A CA 2.647 54.715 52.037 0.052 0.000 0.628 143 A CB -1.269 17.772 19.000 0.070 0.000 0.814 143 A HN 0.307 nan 8.150 nan 0.000 0.444 144 A N -0.109 122.692 122.820 -0.032 0.000 1.902 144 A HA -0.070 4.248 4.320 -0.002 0.000 0.217 144 A C 2.111 179.610 177.584 -0.142 0.000 1.181 144 A CA 1.532 53.524 52.037 -0.075 0.000 0.623 144 A CB -0.556 18.405 19.000 -0.064 0.000 0.818 144 A HN 0.500 nan 8.150 nan 0.000 0.443 145 I N -0.378 120.084 120.570 -0.181 0.000 2.315 145 I HA -0.213 3.956 4.170 -0.002 0.000 0.248 145 I C 2.292 178.220 176.117 -0.315 0.000 1.117 145 I CA 0.845 61.957 61.300 -0.314 0.000 1.404 145 I CB -0.270 37.408 38.000 -0.537 0.000 1.071 145 I HN 0.284 nan 8.210 nan 0.000 0.419 146 L N 0.548 121.616 121.223 -0.258 0.000 2.083 146 L HA -0.202 4.137 4.340 -0.002 0.000 0.209 146 L C 2.823 179.579 176.870 -0.190 0.000 1.083 146 L CA 1.326 56.031 54.840 -0.224 0.000 0.752 146 L CB -0.723 41.248 42.059 -0.147 0.000 0.899 146 L HN 0.249 nan 8.230 nan 0.000 0.433 147 A N -0.077 122.658 122.820 -0.142 0.000 1.969 147 A HA -0.130 4.189 4.320 -0.002 0.000 0.218 147 A C 2.225 179.737 177.584 -0.119 0.000 1.169 147 A CA 1.125 53.097 52.037 -0.109 0.000 0.635 147 A CB -0.548 18.405 19.000 -0.077 0.000 0.810 147 A HN 0.375 nan 8.150 nan 0.000 0.445 148 L N -1.036 120.096 121.223 -0.151 0.000 2.201 148 L HA -0.170 4.169 4.340 -0.002 0.000 0.212 148 L C 2.774 179.580 176.870 -0.107 0.000 1.105 148 L CA 0.902 55.678 54.840 -0.106 0.000 0.775 148 L CB -0.424 41.534 42.059 -0.168 0.000 0.913 148 L HN 0.404 nan 8.230 nan 0.000 0.440 149 R N -0.284 120.070 120.500 -0.243 0.000 2.080 149 R HA -0.128 4.211 4.340 -0.002 0.000 0.236 149 R C 0.831 177.007 176.300 -0.207 0.000 1.137 149 R CA 0.823 56.718 56.100 -0.342 0.000 0.943 149 R CB -0.553 29.428 30.300 -0.532 0.000 0.846 149 R HN 0.107 nan 8.270 nan 0.000 0.431 150 L N 0.000 121.130 121.223 -0.156 0.000 2.949 150 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 150 L CA 0.000 54.778 54.840 -0.103 0.000 0.813 150 L CB 0.000 42.012 42.059 -0.078 0.000 0.961 150 L HN 0.000 nan 8.230 nan 0.000 0.502