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 1czv_1_B DATA FIRST_RESID 1 DATA SEQUENCE CSTPLGMENG KIENKQITAS SFKKSWWGDY WEPFRARLNA QGRVNAWQAK DATA SEQUENCE ANNNKQWLEI DLLKIKKITA IITQGCKSLS SEMYVKSYTI HYSEQGVEWK DATA SEQUENCE PYRLKSSMVD KIFEGNTNTK GHVKNFFNPP IISRFIRVIP KTWNQSITLR DATA SEQUENCE LELFGCDIY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.063 174.990 0.122 0.000 1.270 1 C CA 0.000 59.070 59.018 0.087 0.000 1.963 1 C CB 0.000 27.790 27.740 0.083 0.000 2.134 2 S N -0.628 115.154 115.700 0.136 0.000 3.041 2 S HA 0.209 4.679 4.470 -0.000 0.000 0.244 2 S C -0.044 174.716 174.600 0.267 0.000 0.837 2 S CA 0.310 58.615 58.200 0.176 0.000 1.206 2 S CB -0.385 62.878 63.200 0.106 0.000 1.218 2 S HN 1.083 nan 8.310 nan 0.000 0.591 3 T N 1.563 116.251 114.554 0.222 0.000 2.856 3 T HA 0.564 4.914 4.350 -0.000 0.000 0.292 3 T C -2.897 171.916 174.700 0.188 0.000 0.980 3 T CA -1.982 60.245 62.100 0.212 0.000 1.091 3 T CB 0.575 69.503 68.868 0.101 0.000 0.936 3 T HN 0.012 nan 8.240 nan 0.000 0.503 4 P HA 0.090 nan 4.420 nan 0.000 0.266 4 P C 0.679 177.844 177.300 -0.225 0.000 1.195 4 P CA -0.239 62.643 63.100 -0.362 0.000 0.768 4 P CB 0.635 32.157 31.700 -0.297 0.000 0.838 5 L N 1.252 122.299 121.223 -0.293 0.000 2.492 5 L HA 0.145 4.485 4.340 -0.000 0.000 0.223 5 L C 1.603 178.392 176.870 -0.135 0.000 1.132 5 L CA 1.156 55.897 54.840 -0.164 0.000 0.850 5 L CB -0.599 41.372 42.059 -0.147 0.000 0.966 5 L HN 0.748 nan 8.230 nan 0.000 0.454 6 G N -1.933 106.772 108.800 -0.158 0.000 2.173 6 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.142 6 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.142 6 G C 0.767 175.607 174.900 -0.099 0.000 1.019 6 G CA -0.157 44.879 45.100 -0.108 0.000 0.699 6 G HN -0.081 nan 8.290 nan 0.000 0.495 7 M N 0.684 120.207 119.600 -0.129 0.000 2.123 7 M HA 0.069 4.549 4.480 -0.000 0.000 0.263 7 M C 2.241 178.501 176.300 -0.066 0.000 1.069 7 M CA 2.250 57.493 55.300 -0.094 0.000 1.133 7 M CB -0.812 31.716 32.600 -0.119 0.000 1.356 7 M HN 0.621 nan 8.290 nan 0.000 0.415 8 E N 0.505 120.657 120.200 -0.079 0.000 2.299 8 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 8 E C 1.203 177.786 176.600 -0.030 0.000 0.998 8 E CA 1.203 57.576 56.400 -0.045 0.000 0.851 8 E CB -0.079 29.596 29.700 -0.042 0.000 0.795 8 E HN 0.549 nan 8.360 nan 0.000 0.492 9 N N -0.365 118.311 118.700 -0.041 0.000 2.280 9 N HA 0.117 4.857 4.740 -0.000 0.000 0.192 9 N C 1.274 176.766 175.510 -0.030 0.000 1.109 9 N CA 0.788 53.821 53.050 -0.028 0.000 0.855 9 N CB 0.797 39.267 38.487 -0.028 0.000 0.974 9 N HN 0.278 nan 8.380 nan 0.000 0.482 10 G N 0.402 109.181 108.800 -0.035 0.000 2.217 10 G HA2 -0.382 3.577 3.960 -0.000 0.000 0.246 10 G HA3 -0.382 3.577 3.960 -0.000 0.000 0.246 10 G C 0.959 175.834 174.900 -0.042 0.000 0.990 10 G CA 0.429 45.508 45.100 -0.035 0.000 0.627 10 G HN 0.426 nan 8.290 nan 0.000 0.522 11 K N -0.129 120.243 120.400 -0.045 0.000 2.113 11 K HA 0.073 4.392 4.320 -0.000 0.000 0.208 11 K C 1.161 177.730 176.600 -0.052 0.000 1.047 11 K CA 1.107 57.365 56.287 -0.047 0.000 0.928 11 K CB -0.120 32.351 32.500 -0.049 0.000 0.716 11 K HN 0.545 nan 8.250 nan 0.000 0.446 12 I N 2.122 122.658 120.570 -0.056 0.000 2.337 12 I HA 0.019 4.189 4.170 -0.000 0.000 0.291 12 I C -0.018 176.071 176.117 -0.047 0.000 1.046 12 I CA -0.253 61.014 61.300 -0.055 0.000 1.324 12 I CB 1.103 39.068 38.000 -0.058 0.000 1.409 12 I HN 0.165 nan 8.210 nan 0.000 0.494 13 E N 4.428 124.595 120.200 -0.054 0.000 2.371 13 E HA 0.108 4.458 4.350 -0.000 0.000 0.257 13 E C 0.771 177.325 176.600 -0.077 0.000 1.134 13 E CA -0.168 56.189 56.400 -0.073 0.000 0.919 13 E CB 0.729 30.381 29.700 -0.081 0.000 1.025 13 E HN 0.529 nan 8.360 nan 0.000 0.438 14 N N 1.162 119.765 118.700 -0.160 0.000 2.192 14 N HA -0.244 4.496 4.740 -0.000 0.000 0.188 14 N C 1.430 176.864 175.510 -0.126 0.000 1.013 14 N CA 1.355 54.255 53.050 -0.251 0.000 0.863 14 N CB -0.095 37.862 38.487 -0.883 0.000 0.990 14 N HN 0.357 nan 8.380 nan 0.000 0.430 15 K N 1.079 121.408 120.400 -0.118 0.000 2.283 15 K HA -0.107 4.213 4.320 -0.000 0.000 0.202 15 K C 1.418 178.030 176.600 0.019 0.000 1.048 15 K CA 1.132 57.395 56.287 -0.039 0.000 0.948 15 K CB 0.024 32.496 32.500 -0.045 0.000 0.742 15 K HN 0.215 nan 8.250 nan 0.000 0.458 16 Q N 0.379 120.183 119.800 0.008 0.000 2.444 16 Q HA 0.190 4.530 4.340 -0.000 0.000 0.206 16 Q C -0.374 175.659 176.000 0.055 0.000 0.948 16 Q CA 0.246 56.062 55.803 0.022 0.000 0.946 16 Q CB 0.108 28.833 28.738 -0.021 0.000 1.027 16 Q HN 0.372 nan 8.270 nan 0.000 0.513 17 I N 0.872 121.487 120.570 0.075 0.000 2.389 17 I HA 0.257 4.427 4.170 -0.000 0.000 0.288 17 I C -0.015 176.148 176.117 0.075 0.000 0.999 17 I CA -0.551 60.790 61.300 0.068 0.000 1.129 17 I CB 1.871 39.909 38.000 0.062 0.000 1.288 17 I HN -0.104 nan 8.210 nan 0.000 0.444 18 T N 2.404 116.992 114.554 0.058 0.000 2.864 18 T HA 0.976 5.326 4.350 -0.000 0.000 0.289 18 T C -0.619 174.000 174.700 -0.135 0.000 1.082 18 T CA -0.856 61.270 62.100 0.043 0.000 1.009 18 T CB 2.304 71.283 68.868 0.184 0.000 1.234 18 T HN 0.747 nan 8.240 nan 0.000 0.526 19 A N 0.266 122.904 122.820 -0.304 0.000 2.588 19 A HA 0.743 5.063 4.320 -0.000 0.000 0.290 19 A C 1.086 178.003 177.584 -1.112 0.000 1.136 19 A CA -0.106 51.447 52.037 -0.807 0.000 0.681 19 A CB 0.725 19.261 19.000 -0.774 0.000 1.282 19 A HN 1.446 nan 8.150 nan 0.000 0.421 20 S N -0.089 114.686 115.700 -1.541 0.000 2.383 20 S HA 0.183 4.653 4.470 -0.000 0.000 0.227 20 S C 0.916 175.257 174.600 -0.431 0.000 1.026 20 S CA 1.493 59.008 58.200 -1.141 0.000 0.981 20 S CB -0.641 61.956 63.200 -1.006 0.000 0.818 20 S HN 2.376 nan 8.310 nan 0.000 0.472 21 S N -0.209 115.371 115.700 -0.200 0.000 2.655 21 S HA 0.704 5.174 4.470 -0.000 0.000 0.266 21 S C -1.597 173.129 174.600 0.211 0.000 1.149 21 S CA -1.018 57.105 58.200 -0.130 0.000 0.818 21 S CB 0.777 63.873 63.200 -0.174 0.000 1.130 21 S HN 1.069 nan 8.310 nan 0.000 0.476 22 F N -0.954 119.023 119.950 0.046 0.000 2.652 22 F HA 0.695 5.222 4.527 -0.000 0.000 0.320 22 F C -0.943 174.912 175.800 0.092 0.000 1.115 22 F CA -1.024 57.024 58.000 0.081 0.000 1.053 22 F CB 0.800 39.931 39.000 0.218 0.000 1.297 22 F HN 0.945 nan 8.300 nan 0.000 0.471 23 K N 3.419 123.967 120.400 0.245 0.000 2.258 23 K HA 0.311 4.631 4.320 -0.000 0.000 0.264 23 K C -0.633 176.240 176.600 0.456 0.000 1.007 23 K CA -0.670 55.745 56.287 0.213 0.000 0.941 23 K CB 1.108 33.596 32.500 -0.020 0.000 0.966 23 K HN 0.876 nan 8.250 nan 0.000 0.480 24 K N 2.092 122.610 120.400 0.197 0.000 2.143 24 K HA 0.100 4.420 4.320 -0.000 0.000 0.272 24 K C -0.540 175.996 176.600 -0.107 0.000 1.001 24 K CA -0.558 55.612 56.287 -0.195 0.000 0.915 24 K CB 1.183 33.441 32.500 -0.404 0.000 1.047 24 K HN 0.861 nan 8.250 nan 0.000 0.458 25 S N 2.294 117.903 115.700 -0.151 0.000 2.681 25 S HA 0.145 4.615 4.470 -0.000 0.000 0.270 25 S C 0.906 175.462 174.600 -0.073 0.000 1.209 25 S CA -0.636 57.573 58.200 0.015 0.000 0.988 25 S CB 0.306 63.533 63.200 0.045 0.000 1.006 25 S HN 0.823 nan 8.310 nan 0.000 0.558 26 W N -0.439 120.847 121.300 -0.023 0.000 2.392 26 W HA 0.082 4.742 4.660 -0.000 0.000 0.279 26 W C 1.652 177.980 176.519 -0.318 0.000 1.225 26 W CA -0.122 57.044 57.345 -0.299 0.000 1.233 26 W CB -0.178 28.895 29.460 -0.644 0.000 1.122 26 W HN 0.695 nan 8.180 nan 0.000 0.561 27 W N -0.314 121.049 121.300 0.105 0.000 3.077 27 W HA 0.219 4.879 4.660 -0.000 0.000 0.245 27 W C 1.707 178.189 176.519 -0.062 0.000 1.316 27 W CA 1.135 58.485 57.345 0.008 0.000 1.537 27 W CB -0.602 28.830 29.460 -0.047 0.000 1.131 27 W HN 0.237 nan 8.180 nan 0.000 0.695 28 G N 0.563 109.397 108.800 0.058 0.000 2.317 28 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.227 28 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.227 28 G C 0.191 174.963 174.900 -0.213 0.000 1.042 28 G CA 0.383 45.443 45.100 -0.067 0.000 0.623 28 G HN 0.313 nan 8.290 nan 0.000 0.509 29 D N 0.286 120.600 120.400 -0.143 0.000 2.440 29 D HA 0.574 5.214 4.640 -0.000 0.000 0.269 29 D C 0.006 176.063 176.300 -0.406 0.000 1.249 29 D CA -0.366 53.532 54.000 -0.169 0.000 1.055 29 D CB 0.198 40.961 40.800 -0.061 0.000 1.104 29 D HN 0.355 nan 8.370 nan 0.000 0.561 30 Y N -2.857 117.412 120.300 -0.053 0.000 2.562 30 Y HA 0.355 4.905 4.550 -0.000 0.000 0.343 30 Y C -0.399 175.381 175.900 -0.200 0.000 1.025 30 Y CA -1.081 57.010 58.100 -0.016 0.000 1.082 30 Y CB 1.316 39.903 38.460 0.211 0.000 1.264 30 Y HN 0.305 nan 8.280 nan 0.000 0.478 31 W N 1.911 123.270 121.300 0.098 0.000 1.438 31 W HA 0.324 4.984 4.660 -0.000 0.000 0.455 31 W C -0.030 176.391 176.519 -0.164 0.000 0.656 31 W CA -0.370 56.945 57.345 -0.050 0.000 2.049 31 W CB -0.386 29.038 29.460 -0.060 0.000 1.683 31 W HN 0.449 nan 8.180 nan 0.000 0.228 32 E N 1.450 121.442 120.200 -0.347 0.000 2.437 32 E HA -0.094 4.256 4.350 -0.000 0.000 0.263 32 E C -1.145 175.087 176.600 -0.614 0.000 1.030 32 E CA -0.596 55.254 56.400 -0.917 0.000 0.934 32 E CB 0.779 29.617 29.700 -1.437 0.000 0.943 32 E HN 0.021 nan 8.360 nan 0.000 0.444 33 P HA -0.178 nan 4.420 nan 0.000 0.216 33 P C 0.505 177.640 177.300 -0.274 0.000 1.150 33 P CA 1.203 64.096 63.100 -0.345 0.000 0.837 33 P CB -0.045 31.430 31.700 -0.374 0.000 0.786 34 F N -1.893 117.994 119.950 -0.104 0.000 2.816 34 F HA 0.196 4.723 4.527 -0.000 0.000 0.302 34 F C 1.557 177.336 175.800 -0.035 0.000 1.178 34 F CA 0.034 57.991 58.000 -0.072 0.000 1.421 34 F CB -1.051 37.902 39.000 -0.078 0.000 1.114 34 F HN -0.232 nan 8.300 nan 0.000 0.573 35 R N 0.565 120.960 120.500 -0.175 0.000 2.312 35 R HA 0.337 4.677 4.340 -0.000 0.000 0.205 35 R C 1.220 177.554 176.300 0.056 0.000 0.904 35 R CA 0.487 56.568 56.100 -0.032 0.000 1.052 35 R CB 0.152 30.385 30.300 -0.111 0.000 1.014 35 R HN 0.309 nan 8.270 nan 0.000 0.503 36 A N 2.040 124.901 122.820 0.068 0.000 2.810 36 A HA 0.076 4.396 4.320 -0.000 0.000 0.247 36 A C -0.126 177.483 177.584 0.040 0.000 1.576 36 A CA 0.037 52.131 52.037 0.095 0.000 1.294 36 A CB -0.426 18.645 19.000 0.119 0.000 0.976 36 A HN 0.136 nan 8.150 nan 0.000 0.631 37 R N 0.246 120.768 120.500 0.037 0.000 2.407 37 R HA 0.350 4.690 4.340 -0.000 0.000 0.303 37 R C -0.120 176.178 176.300 -0.003 0.000 0.981 37 R CA -0.840 55.264 56.100 0.007 0.000 0.905 37 R CB 1.248 31.558 30.300 0.016 0.000 1.099 37 R HN 0.404 nan 8.270 nan 0.000 0.459 38 L N 4.475 125.674 121.223 -0.041 0.000 2.667 38 L HA -0.174 4.166 4.340 -0.000 0.000 0.278 38 L C -0.111 176.754 176.870 -0.008 0.000 1.217 38 L CA 1.193 55.994 54.840 -0.066 0.000 0.935 38 L CB -0.141 41.849 42.059 -0.114 0.000 1.193 38 L HN 0.866 nan 8.230 nan 0.000 0.493 39 N N 1.236 119.953 118.700 0.027 0.000 2.782 39 N HA -0.184 4.556 4.740 -0.000 0.000 0.251 39 N C 0.209 175.755 175.510 0.060 0.000 1.101 39 N CA 1.103 54.203 53.050 0.084 0.000 0.764 39 N CB -1.228 37.324 38.487 0.109 0.000 1.122 39 N HN 0.704 nan 8.380 nan 0.000 0.561 40 A N 0.262 123.111 122.820 0.049 0.000 2.511 40 A HA 0.268 4.588 4.320 -0.000 0.000 0.242 40 A C 0.731 178.341 177.584 0.042 0.000 1.069 40 A CA 0.398 52.460 52.037 0.041 0.000 0.763 40 A CB 0.483 19.509 19.000 0.044 0.000 1.001 40 A HN 0.149 nan 8.150 nan 0.000 0.498 41 Q N 0.182 119.995 119.800 0.021 0.000 2.301 41 Q HA 0.705 5.045 4.340 -0.000 0.000 0.267 41 Q C 0.138 176.122 176.000 -0.026 0.000 1.035 41 Q CA 0.367 56.177 55.803 0.011 0.000 0.856 41 Q CB 2.112 30.854 28.738 0.008 0.000 1.337 41 Q HN 1.669 nan 8.270 nan 0.000 0.450 42 G N 0.507 109.279 108.800 -0.046 0.000 2.347 42 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.477 42 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.477 42 G C 0.126 174.906 174.900 -0.200 0.000 1.349 42 G CA -0.689 44.335 45.100 -0.127 0.000 1.000 42 G HN 0.499 nan 8.290 nan 0.000 0.605 43 R N -1.026 119.233 120.500 -0.402 0.000 2.103 43 R HA -0.061 4.279 4.340 -0.000 0.000 0.234 43 R C 1.424 177.312 176.300 -0.687 0.000 1.132 43 R CA 2.239 57.901 56.100 -0.731 0.000 0.925 43 R CB -0.720 28.724 30.300 -1.426 0.000 0.842 43 R HN 1.002 nan 8.270 nan 0.000 0.430 44 V N 0.650 120.087 119.914 -0.794 0.000 2.293 44 V HA 0.254 4.374 4.120 -0.000 0.000 0.275 44 V C -0.405 175.431 176.094 -0.429 0.000 1.021 44 V CA -0.788 60.832 62.300 -1.133 0.000 0.815 44 V CB 0.816 31.900 31.823 -1.232 0.000 1.025 44 V HN 0.453 nan 8.190 nan 0.000 0.448 45 N N 2.922 121.615 118.700 -0.011 0.000 2.480 45 N HA 0.713 5.453 4.740 -0.000 0.000 0.281 45 N C -0.226 175.418 175.510 0.223 0.000 1.381 45 N CA 0.088 53.195 53.050 0.095 0.000 0.903 45 N CB 1.272 39.802 38.487 0.071 0.000 1.274 45 N HN 0.944 nan 8.380 nan 0.000 0.505 46 A N 0.105 123.146 122.820 0.368 0.000 2.540 46 A HA 0.452 4.772 4.320 -0.000 0.000 0.291 46 A C -2.344 175.453 177.584 0.355 0.000 1.083 46 A CA -0.935 51.279 52.037 0.295 0.000 0.650 46 A CB 0.381 19.505 19.000 0.207 0.000 1.292 46 A HN 0.390 nan 8.150 nan 0.000 0.435 47 W N 1.047 122.376 121.300 0.047 0.000 2.365 47 W HA 0.678 5.338 4.660 -0.000 0.000 0.316 47 W C -0.279 176.208 176.519 -0.054 0.000 1.164 47 W CA -0.108 57.234 57.345 -0.005 0.000 1.204 47 W CB 1.089 30.503 29.460 -0.078 0.000 1.213 47 W HN 0.820 nan 8.180 nan 0.000 0.539 48 Q N 5.082 124.389 119.800 -0.822 0.000 2.274 48 Q HA 0.607 4.947 4.340 -0.000 0.000 0.268 48 Q C -0.661 174.697 176.000 -1.070 0.000 1.015 48 Q CA -0.730 54.438 55.803 -1.058 0.000 0.775 48 Q CB 1.694 29.866 28.738 -0.943 0.000 1.256 48 Q HN 0.700 nan 8.270 nan 0.000 0.442 49 A N 3.271 125.316 122.820 -1.291 0.000 2.466 49 A HA 0.081 4.401 4.320 -0.000 0.000 0.238 49 A C 0.699 178.040 177.584 -0.406 0.000 1.074 49 A CA 0.139 51.756 52.037 -0.699 0.000 0.774 49 A CB 0.523 19.134 19.000 -0.648 0.000 1.015 49 A HN 1.005 nan 8.150 nan 0.000 0.498 50 K N 0.594 120.856 120.400 -0.229 0.000 2.103 50 K HA 0.127 4.447 4.320 -0.000 0.000 0.204 50 K C 0.568 177.040 176.600 -0.214 0.000 1.052 50 K CA 1.384 57.557 56.287 -0.188 0.000 0.945 50 K CB -0.053 32.349 32.500 -0.163 0.000 0.722 50 K HN 0.825 nan 8.250 nan 0.000 0.443 51 A N 0.963 123.646 122.820 -0.227 0.000 2.371 51 A HA 0.423 4.743 4.320 -0.000 0.000 0.311 51 A C -1.299 176.109 177.584 -0.294 0.000 1.068 51 A CA -0.887 51.024 52.037 -0.209 0.000 0.744 51 A CB 0.985 19.902 19.000 -0.138 0.000 1.239 51 A HN 0.218 nan 8.150 nan 0.000 0.435 52 N N 2.378 120.902 118.700 -0.294 0.000 2.868 52 N HA 0.237 4.977 4.740 -0.000 0.000 0.252 52 N C -0.796 174.638 175.510 -0.127 0.000 1.130 52 N CA 0.004 52.784 53.050 -0.450 0.000 1.026 52 N CB 0.338 38.606 38.487 -0.366 0.000 1.335 52 N HN 0.828 nan 8.380 nan 0.000 0.516 53 N N -0.767 117.859 118.700 -0.124 0.000 2.774 53 N HA 0.251 4.991 4.740 -0.000 0.000 0.264 53 N C -0.166 175.496 175.510 0.253 0.000 1.415 53 N CA -0.901 52.248 53.050 0.165 0.000 0.815 53 N CB 0.168 38.704 38.487 0.081 0.000 1.514 53 N HN -0.025 nan 8.380 nan 0.000 0.523 54 N N -0.929 117.964 118.700 0.322 0.000 2.416 54 N HA 0.067 4.807 4.740 -0.000 0.000 0.215 54 N C -0.575 175.055 175.510 0.199 0.000 1.208 54 N CA -0.051 53.183 53.050 0.306 0.000 0.834 54 N CB -0.001 38.628 38.487 0.237 0.000 1.072 54 N HN 0.609 nan 8.380 nan 0.000 0.472 55 K N -0.460 120.030 120.400 0.150 0.000 2.478 55 K HA 0.188 4.507 4.320 -0.000 0.000 0.205 55 K C -0.055 176.639 176.600 0.157 0.000 1.033 55 K CA -0.341 56.035 56.287 0.148 0.000 1.091 55 K CB 0.564 33.131 32.500 0.111 0.000 0.844 55 K HN 0.153 nan 8.250 nan 0.000 0.507 56 Q N 0.654 120.528 119.800 0.124 0.000 2.169 56 Q HA 0.421 4.761 4.340 -0.000 0.000 0.234 56 Q C -0.345 175.767 176.000 0.187 0.000 0.980 56 Q CA -0.453 55.382 55.803 0.053 0.000 0.941 56 Q CB 1.488 30.251 28.738 0.041 0.000 1.199 56 Q HN 0.216 nan 8.270 nan 0.000 0.496 57 W N -0.393 120.925 121.300 0.031 0.000 3.319 57 W HA 0.461 5.121 4.660 -0.000 0.000 0.300 57 W C -2.260 174.000 176.519 -0.433 0.000 1.244 57 W CA -0.778 56.471 57.345 -0.159 0.000 1.193 57 W CB 0.221 29.542 29.460 -0.231 0.000 1.359 57 W HN 0.450 nan 8.180 nan 0.000 0.568 58 L N 2.441 123.521 121.223 -0.238 0.000 2.333 58 L HA 0.530 4.870 4.340 -0.000 0.000 0.280 58 L C -0.401 176.441 176.870 -0.046 0.000 1.004 58 L CA -0.690 53.836 54.840 -0.523 0.000 0.820 58 L CB 1.693 43.280 42.059 -0.787 0.000 1.247 58 L HN 0.555 nan 8.230 nan 0.000 0.416 59 E N 4.497 124.756 120.200 0.097 0.000 2.187 59 E HA 0.555 4.904 4.350 -0.000 0.000 0.268 59 E C -1.489 175.188 176.600 0.129 0.000 0.896 59 E CA -0.661 55.844 56.400 0.174 0.000 0.766 59 E CB 1.432 31.328 29.700 0.326 0.000 1.142 59 E HN 0.603 nan 8.360 nan 0.000 0.408 60 I N 3.660 124.306 120.570 0.126 0.000 2.389 60 I HA 0.168 4.338 4.170 -0.000 0.000 0.288 60 I C -0.673 175.482 176.117 0.064 0.000 0.999 60 I CA -0.644 60.697 61.300 0.069 0.000 1.129 60 I CB 1.684 39.688 38.000 0.005 0.000 1.288 60 I HN 0.405 nan 8.210 nan 0.000 0.444 61 D N 6.584 126.979 120.400 -0.008 0.000 2.373 61 D HA 0.283 4.922 4.640 -0.000 0.000 0.227 61 D C 0.432 176.559 176.300 -0.288 0.000 1.091 61 D CA -0.202 53.614 54.000 -0.306 0.000 0.840 61 D CB 1.196 41.869 40.800 -0.212 0.000 1.060 61 D HN 0.456 nan 8.370 nan 0.000 0.502 62 L N 4.105 125.124 121.223 -0.340 0.000 2.599 62 L HA 0.127 4.467 4.340 -0.000 0.000 0.230 62 L C 1.515 178.262 176.870 -0.205 0.000 1.141 62 L CA 0.007 54.721 54.840 -0.212 0.000 0.877 62 L CB -0.325 41.640 42.059 -0.157 0.000 1.009 62 L HN 0.603 nan 8.230 nan 0.000 0.447 63 L N -1.822 119.227 121.223 -0.289 0.000 3.570 63 L HA -0.340 4.000 4.340 -0.000 0.000 0.382 63 L C 0.367 177.149 176.870 -0.148 0.000 0.698 63 L CA 1.762 56.487 54.840 -0.192 0.000 2.990 63 L CB -1.189 40.805 42.059 -0.108 0.000 0.731 63 L HN 0.446 nan 8.230 nan 0.000 0.725 64 K N -0.103 120.219 120.400 -0.130 0.000 2.466 64 K HA 0.757 5.077 4.320 -0.000 0.000 0.260 64 K C -0.511 176.045 176.600 -0.073 0.000 1.011 64 K CA -1.000 55.242 56.287 -0.076 0.000 0.871 64 K CB 2.034 34.511 32.500 -0.038 0.000 1.404 64 K HN 0.051 nan 8.250 nan 0.000 0.450 65 I N 1.771 122.321 120.570 -0.033 0.000 2.533 65 I HA 0.094 4.264 4.170 -0.000 0.000 0.284 65 I C -0.068 176.046 176.117 -0.004 0.000 1.109 65 I CA 0.277 61.568 61.300 -0.014 0.000 1.412 65 I CB 0.562 38.567 38.000 0.008 0.000 1.396 65 I HN 0.528 nan 8.210 nan 0.000 0.543 66 K N 5.292 125.687 120.400 -0.009 0.000 2.409 66 K HA 0.467 4.787 4.320 -0.000 0.000 0.252 66 K C -0.883 175.722 176.600 0.009 0.000 1.036 66 K CA -1.040 55.248 56.287 0.002 0.000 0.871 66 K CB 1.952 34.443 32.500 -0.015 0.000 1.374 66 K HN 0.319 nan 8.250 nan 0.000 0.459 67 K N 2.146 122.561 120.400 0.024 0.000 2.263 67 K HA 0.369 4.689 4.320 -0.000 0.000 0.272 67 K C -1.193 175.436 176.600 0.050 0.000 1.033 67 K CA -0.408 55.900 56.287 0.034 0.000 0.884 67 K CB 0.521 33.053 32.500 0.053 0.000 1.107 67 K HN 0.404 nan 8.250 nan 0.000 0.460 68 I N 3.876 124.469 120.570 0.039 0.000 2.339 68 I HA 0.107 4.277 4.170 -0.000 0.000 0.290 68 I C 1.207 177.462 176.117 0.229 0.000 0.994 68 I CA -0.260 61.099 61.300 0.097 0.000 1.191 68 I CB 1.930 39.935 38.000 0.009 0.000 1.343 68 I HN 0.701 nan 8.210 nan 0.000 0.458 69 T N 1.780 116.508 114.554 0.290 0.000 2.990 69 T HA 0.650 5.000 4.350 -0.000 0.000 0.250 69 T C 0.449 175.288 174.700 0.232 0.000 1.041 69 T CA 0.124 62.417 62.100 0.322 0.000 1.010 69 T CB 0.470 69.482 68.868 0.240 0.000 1.003 69 T HN 0.606 nan 8.240 nan 0.000 0.499 70 A N 0.337 123.244 122.820 0.144 0.000 2.586 70 A HA 0.806 5.126 4.320 -0.000 0.000 0.290 70 A C -1.990 175.563 177.584 -0.051 0.000 1.086 70 A CA -0.931 50.914 52.037 -0.319 0.000 0.665 70 A CB 1.162 19.805 19.000 -0.595 0.000 1.279 70 A HN 0.478 nan 8.150 nan 0.000 0.423 71 I N -0.038 120.379 120.570 -0.255 0.000 2.841 71 I HA 0.648 4.818 4.170 -0.000 0.000 0.298 71 I C -1.961 174.124 176.117 -0.053 0.000 1.304 71 I CA -0.986 60.294 61.300 -0.034 0.000 1.019 71 I CB 1.786 39.760 38.000 -0.044 0.000 1.282 71 I HN 0.632 nan 8.210 nan 0.000 0.432 72 I N 5.242 125.834 120.570 0.037 0.000 2.466 72 I HA 0.343 4.513 4.170 -0.000 0.000 0.289 72 I C -0.333 175.751 176.117 -0.054 0.000 1.026 72 I CA -0.452 60.848 61.300 0.001 0.000 1.078 72 I CB 2.342 40.369 38.000 0.043 0.000 1.249 72 I HN 0.560 nan 8.210 nan 0.000 0.429 73 T N 2.516 117.051 114.554 -0.033 0.000 2.888 73 T HA 0.618 4.968 4.350 -0.000 0.000 0.284 73 T C -0.712 173.985 174.700 -0.005 0.000 1.017 73 T CA -0.675 61.399 62.100 -0.043 0.000 1.022 73 T CB 2.476 71.314 68.868 -0.050 0.000 1.013 73 T HN 0.643 nan 8.240 nan 0.000 0.465 74 Q N 0.650 120.450 119.800 0.000 0.000 2.421 74 Q HA 0.622 4.962 4.340 -0.000 0.000 0.280 74 Q C -0.075 175.974 176.000 0.081 0.000 1.085 74 Q CA -0.968 54.859 55.803 0.040 0.000 0.807 74 Q CB 2.086 30.819 28.738 -0.009 0.000 1.405 74 Q HN 1.010 nan 8.270 nan 0.000 0.419 75 G N -0.047 108.816 108.800 0.105 0.000 2.695 75 G HA2 0.540 4.500 3.960 -0.000 0.000 0.213 75 G HA3 0.540 4.500 3.960 -0.000 0.000 0.213 75 G C -1.187 173.778 174.900 0.108 0.000 1.406 75 G CA -0.197 44.990 45.100 0.145 0.000 1.049 75 G HN 0.705 nan 8.290 nan 0.000 0.573 76 C N -0.938 118.427 119.300 0.110 0.000 3.046 76 C HA 0.700 5.160 4.460 -0.000 0.000 0.388 76 C C -0.928 174.113 174.990 0.084 0.000 1.041 76 C CA -1.040 58.028 59.018 0.084 0.000 1.241 76 C CB 0.630 28.390 27.740 0.033 0.000 1.638 76 C HN 0.847 nan 8.230 nan 0.000 0.539 77 K N 3.682 124.150 120.400 0.114 0.000 2.307 77 K HA 0.704 5.024 4.320 -0.000 0.000 0.263 77 K C -0.836 175.865 176.600 0.168 0.000 0.973 77 K CA 0.079 56.438 56.287 0.120 0.000 0.846 77 K CB 1.406 33.972 32.500 0.111 0.000 1.100 77 K HN 0.683 nan 8.250 nan 0.000 0.438 78 S N 5.108 120.921 115.700 0.188 0.000 2.659 78 S HA 0.494 4.964 4.470 -0.000 0.000 0.312 78 S C -0.003 174.756 174.600 0.265 0.000 1.114 78 S CA -0.624 57.765 58.200 0.315 0.000 1.063 78 S CB -0.039 63.459 63.200 0.498 0.000 0.996 78 S HN 0.838 nan 8.310 nan 0.000 0.478 79 L N 2.671 124.038 121.223 0.240 0.000 6.412 79 L HA -0.353 3.987 4.340 -0.000 0.000 0.053 79 L C 1.742 178.673 176.870 0.102 0.000 2.199 79 L CA 1.431 56.358 54.840 0.146 0.000 1.611 79 L CB -1.605 40.517 42.059 0.105 0.000 2.801 79 L HN 0.725 nan 8.230 nan 0.000 1.044 80 S N -1.618 114.125 115.700 0.072 0.000 2.603 80 S HA 0.111 4.581 4.470 -0.000 0.000 0.220 80 S C 0.606 175.250 174.600 0.073 0.000 0.967 80 S CA 0.548 58.782 58.200 0.058 0.000 0.920 80 S CB 0.262 63.480 63.200 0.031 0.000 0.773 80 S HN 0.401 nan 8.310 nan 0.000 0.529 81 S N 1.955 117.712 115.700 0.096 0.000 2.523 81 S HA 0.272 4.742 4.470 -0.000 0.000 0.275 81 S C -0.477 174.169 174.600 0.077 0.000 1.281 81 S CA -0.500 57.746 58.200 0.077 0.000 1.050 81 S CB 0.544 63.786 63.200 0.071 0.000 0.937 81 S HN 0.467 nan 8.310 nan 0.000 0.492 82 E N 4.021 124.267 120.200 0.076 0.000 2.149 82 E HA 0.347 4.697 4.350 -0.000 0.000 0.255 82 E C -0.981 175.690 176.600 0.118 0.000 0.888 82 E CA -0.166 56.314 56.400 0.133 0.000 0.742 82 E CB 1.254 31.059 29.700 0.175 0.000 1.164 82 E HN 0.552 nan 8.360 nan 0.000 0.422 83 M N 2.947 122.609 119.600 0.105 0.000 2.535 83 M HA 0.618 5.098 4.480 -0.000 0.000 0.314 83 M C -1.016 175.385 176.300 0.169 0.000 1.153 83 M CA -1.095 54.200 55.300 -0.010 0.000 0.924 83 M CB 1.326 33.839 32.600 -0.145 0.000 1.710 83 M HN 0.413 nan 8.290 nan 0.000 0.451 84 Y N -1.691 118.627 120.300 0.030 0.000 2.638 84 Y HA 0.619 5.169 4.550 -0.000 0.000 0.334 84 Y C -1.686 174.296 175.900 0.137 0.000 1.182 84 Y CA -1.611 56.525 58.100 0.061 0.000 1.102 84 Y CB 0.382 38.885 38.460 0.071 0.000 1.343 84 Y HN 0.370 nan 8.280 nan 0.000 0.463 85 V N 3.996 124.089 119.914 0.298 0.000 2.455 85 V HA 0.183 4.303 4.120 -0.000 0.000 0.273 85 V C 0.744 177.070 176.094 0.388 0.000 1.045 85 V CA -0.372 62.122 62.300 0.322 0.000 0.976 85 V CB 1.135 33.126 31.823 0.280 0.000 0.993 85 V HN 0.914 nan 8.190 nan 0.000 0.475 86 K N 2.606 123.198 120.400 0.319 0.000 2.186 86 K HA 0.077 4.397 4.320 -0.000 0.000 0.202 86 K C 0.698 177.451 176.600 0.256 0.000 1.052 86 K CA 0.949 57.407 56.287 0.284 0.000 0.965 86 K CB 0.328 32.922 32.500 0.156 0.000 0.746 86 K HN 0.795 nan 8.250 nan 0.000 0.457 87 S N -0.854 115.014 115.700 0.279 0.000 2.588 87 S HA 0.554 5.024 4.470 -0.000 0.000 0.269 87 S C -1.261 173.551 174.600 0.354 0.000 1.157 87 S CA -1.062 57.265 58.200 0.210 0.000 0.824 87 S CB 1.227 64.475 63.200 0.081 0.000 1.126 87 S HN 0.255 nan 8.310 nan 0.000 0.464 88 Y N -2.078 118.366 120.300 0.241 0.000 2.818 88 Y HA 0.804 5.354 4.550 -0.000 0.000 0.341 88 Y C -0.744 175.351 175.900 0.326 0.000 1.283 88 Y CA -0.676 57.573 58.100 0.248 0.000 1.075 88 Y CB 0.507 39.101 38.460 0.223 0.000 1.370 88 Y HN 1.032 nan 8.280 nan 0.000 0.448 89 T N -0.093 114.734 114.554 0.456 0.000 2.907 89 T HA 0.806 5.156 4.350 -0.000 0.000 0.290 89 T C -1.209 173.762 174.700 0.452 0.000 1.066 89 T CA -0.801 61.567 62.100 0.447 0.000 1.012 89 T CB 2.139 71.188 68.868 0.303 0.000 1.184 89 T HN 0.704 nan 8.240 nan 0.000 0.522 90 I N 1.055 121.935 120.570 0.517 0.000 2.545 90 I HA 0.411 4.581 4.170 -0.000 0.000 0.292 90 I C -0.347 176.126 176.117 0.593 0.000 1.040 90 I CA -0.626 60.915 61.300 0.403 0.000 1.068 90 I CB 1.958 40.123 38.000 0.275 0.000 1.251 90 I HN 0.817 nan 8.210 nan 0.000 0.424 91 H N 5.194 124.440 119.070 0.294 0.000 2.690 91 H HA 0.588 5.144 4.556 -0.000 0.000 0.368 91 H C -1.309 174.333 175.328 0.524 0.000 1.150 91 H CA -0.688 55.552 56.048 0.319 0.000 1.174 91 H CB 2.788 32.623 29.762 0.121 0.000 1.684 91 H HN 0.515 nan 8.280 nan 0.000 0.538 92 Y N -0.472 120.146 120.300 0.531 0.000 2.609 92 Y HA 0.682 5.232 4.550 -0.000 0.000 0.342 92 Y C -0.740 175.244 175.900 0.139 0.000 1.058 92 Y CA -1.247 57.100 58.100 0.412 0.000 1.055 92 Y CB 1.797 40.372 38.460 0.192 0.000 1.292 92 Y HN 0.518 nan 8.280 nan 0.000 0.476 93 S N -0.285 115.406 115.700 -0.016 0.000 2.543 93 S HA 0.345 4.815 4.470 -0.000 0.000 0.274 93 S C -0.589 173.969 174.600 -0.071 0.000 1.149 93 S CA -0.596 57.360 58.200 -0.407 0.000 0.866 93 S CB 1.575 63.936 63.200 -1.397 0.000 1.111 93 S HN 0.865 nan 8.310 nan 0.000 0.457 94 E N 1.677 121.831 120.200 -0.077 0.000 2.140 94 E HA 0.029 4.379 4.350 -0.000 0.000 0.191 94 E C 1.311 177.962 176.600 0.085 0.000 0.973 94 E CA 0.515 56.944 56.400 0.049 0.000 0.829 94 E CB 0.113 29.819 29.700 0.010 0.000 0.781 94 E HN 0.671 nan 8.360 nan 0.000 0.466 95 Q N -0.814 118.905 119.800 -0.135 0.000 2.392 95 Q HA 0.127 4.467 4.340 -0.000 0.000 0.219 95 Q C 1.071 176.711 176.000 -0.601 0.000 0.895 95 Q CA 0.568 56.259 55.803 -0.187 0.000 0.929 95 Q CB 1.300 29.918 28.738 -0.199 0.000 1.077 95 Q HN 0.371 nan 8.270 nan 0.000 0.532 96 G N 0.146 108.316 108.800 -1.051 0.000 2.176 96 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.232 96 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.232 96 G C 0.786 175.141 174.900 -0.909 0.000 0.986 96 G CA 0.425 44.566 45.100 -1.599 0.000 0.643 96 G HN 0.225 nan 8.290 nan 0.000 0.522 97 V N -0.005 119.500 119.914 -0.682 0.000 2.690 97 V HA 0.270 4.390 4.120 -0.000 0.000 0.240 97 V C 1.045 176.892 176.094 -0.412 0.000 1.078 97 V CA 1.211 63.274 62.300 -0.394 0.000 1.102 97 V CB 0.134 31.809 31.823 -0.246 0.000 0.800 97 V HN 0.339 nan 8.190 nan 0.000 0.479 98 E N -0.171 119.730 120.200 -0.499 0.000 2.174 98 E HA 0.252 4.602 4.350 -0.000 0.000 0.282 98 E C -1.612 174.626 176.600 -0.603 0.000 0.992 98 E CA -0.262 55.913 56.400 -0.376 0.000 0.803 98 E CB 1.428 30.976 29.700 -0.254 0.000 1.090 98 E HN 0.399 nan 8.360 nan 0.000 0.396 99 W N 1.881 123.051 121.300 -0.216 0.000 2.551 99 W HA 0.346 5.006 4.660 -0.000 0.000 0.330 99 W C 0.316 176.617 176.519 -0.362 0.000 1.063 99 W CA -0.701 56.486 57.345 -0.262 0.000 1.222 99 W CB 1.255 30.587 29.460 -0.213 0.000 1.349 99 W HN 0.137 nan 8.180 nan 0.000 0.536 100 K N 4.395 124.620 120.400 -0.293 0.000 2.323 100 K HA 0.466 4.786 4.320 -0.000 0.000 0.259 100 K C -2.570 173.731 176.600 -0.498 0.000 0.947 100 K CA -2.366 53.624 56.287 -0.496 0.000 0.819 100 K CB 1.477 33.519 32.500 -0.764 0.000 1.109 100 K HN -0.016 nan 8.250 nan 0.000 0.429 101 P HA 0.049 nan 4.420 nan 0.000 0.278 101 P C -1.117 176.333 177.300 0.250 0.000 1.238 101 P CA -0.361 62.682 63.100 -0.095 0.000 0.794 101 P CB 0.514 32.133 31.700 -0.134 0.000 0.955 102 Y N 4.257 124.815 120.300 0.430 0.000 2.335 102 Y HA 0.297 4.847 4.550 -0.000 0.000 0.331 102 Y C 0.415 176.502 175.900 0.312 0.000 1.094 102 Y CA 0.296 58.672 58.100 0.461 0.000 1.253 102 Y CB 0.686 39.431 38.460 0.475 0.000 1.203 102 Y HN 0.324 nan 8.280 nan 0.000 0.508 103 R N 6.044 126.273 120.500 -0.451 0.000 2.680 103 R HA 0.449 4.789 4.340 -0.000 0.000 0.269 103 R C -1.594 174.452 176.300 -0.424 0.000 1.026 103 R CA -1.141 54.791 56.100 -0.280 0.000 0.889 103 R CB 1.416 31.660 30.300 -0.093 0.000 1.241 103 R HN 0.642 nan 8.270 nan 0.000 0.463 104 L N 1.311 122.416 121.223 -0.195 0.000 2.453 104 L HA 0.286 4.626 4.340 -0.000 0.000 0.261 104 L C 0.495 177.319 176.870 -0.077 0.000 1.179 104 L CA -0.599 54.177 54.840 -0.107 0.000 0.813 104 L CB 0.220 42.268 42.059 -0.018 0.000 1.110 104 L HN 0.375 nan 8.230 nan 0.000 0.466 105 K N 0.897 121.275 120.400 -0.037 0.000 2.366 105 K HA 0.018 4.338 4.320 -0.000 0.000 0.279 105 K C 0.340 176.930 176.600 -0.016 0.000 1.098 105 K CA 0.544 56.819 56.287 -0.020 0.000 1.087 105 K CB 0.043 32.544 32.500 0.002 0.000 0.901 105 K HN 0.636 nan 8.250 nan 0.000 0.463 106 S N 0.847 116.536 115.700 -0.019 0.000 3.067 106 S HA -0.119 4.351 4.470 -0.000 0.000 0.272 106 S C -0.497 174.093 174.600 -0.017 0.000 1.349 106 S CA 0.351 58.543 58.200 -0.014 0.000 0.914 106 S CB -0.884 62.312 63.200 -0.007 0.000 1.151 106 S HN 0.600 nan 8.310 nan 0.000 0.712 107 S N 1.697 117.381 115.700 -0.026 0.000 2.499 107 S HA 0.446 4.916 4.470 -0.000 0.000 0.279 107 S C 0.940 175.530 174.600 -0.017 0.000 1.219 107 S CA -0.506 57.680 58.200 -0.024 0.000 1.062 107 S CB 0.947 64.126 63.200 -0.036 0.000 0.978 107 S HN 0.276 nan 8.310 nan 0.000 0.489 108 M N 2.647 122.241 119.600 -0.009 0.000 2.371 108 M HA 0.311 4.791 4.480 -0.000 0.000 0.246 108 M C 0.032 176.333 176.300 0.002 0.000 1.103 108 M CA 0.219 55.516 55.300 -0.005 0.000 1.010 108 M CB -0.217 32.382 32.600 -0.003 0.000 1.457 108 M HN 0.394 nan 8.290 nan 0.000 0.486 109 V N 0.127 120.043 119.914 0.004 0.000 3.040 109 V HA 0.357 4.477 4.120 -0.000 0.000 0.312 109 V C -1.010 175.101 176.094 0.028 0.000 1.115 109 V CA -0.945 61.365 62.300 0.017 0.000 0.998 109 V CB 2.547 34.379 31.823 0.014 0.000 1.042 109 V HN 0.061 nan 8.190 nan 0.000 0.433 110 D N 3.388 123.824 120.400 0.060 0.000 2.424 110 D HA 0.143 4.783 4.640 -0.000 0.000 0.244 110 D C 0.091 176.444 176.300 0.089 0.000 1.134 110 D CA 0.281 54.347 54.000 0.109 0.000 0.881 110 D CB 0.610 41.513 40.800 0.173 0.000 1.191 110 D HN 0.286 nan 8.370 nan 0.000 0.445 111 K N 3.024 123.494 120.400 0.117 0.000 2.349 111 K HA 0.139 4.458 4.320 -0.000 0.000 0.289 111 K C -0.337 176.244 176.600 -0.032 0.000 1.064 111 K CA -0.332 55.959 56.287 0.007 0.000 0.947 111 K CB 0.400 32.931 32.500 0.053 0.000 1.007 111 K HN 0.393 nan 8.250 nan 0.000 0.478 112 I N 6.199 126.700 120.570 -0.115 0.000 2.304 112 I HA 0.152 4.322 4.170 -0.000 0.000 0.291 112 I C 0.082 176.051 176.117 -0.247 0.000 1.018 112 I CA -0.504 60.748 61.300 -0.080 0.000 1.260 112 I CB 0.134 38.116 38.000 -0.030 0.000 1.390 112 I HN 0.335 nan 8.210 nan 0.000 0.475 113 F N 4.252 124.045 119.950 -0.260 0.000 2.375 113 F HA 0.248 4.774 4.527 -0.000 0.000 0.333 113 F C 1.173 176.740 175.800 -0.388 0.000 1.104 113 F CA -0.525 57.246 58.000 -0.382 0.000 1.149 113 F CB 0.716 39.316 39.000 -0.666 0.000 1.190 113 F HN 0.349 nan 8.300 nan 0.000 0.533 114 E N 1.606 121.806 120.200 -0.000 0.000 2.259 114 E HA 0.267 4.617 4.350 -0.000 0.000 0.281 114 E C 0.445 177.126 176.600 0.134 0.000 1.037 114 E CA -0.101 56.327 56.400 0.047 0.000 0.854 114 E CB 1.243 30.979 29.700 0.060 0.000 1.051 114 E HN 0.818 nan 8.360 nan 0.000 0.409 115 G N 3.277 112.204 108.800 0.213 0.000 3.022 115 G HA2 0.143 4.102 3.960 -0.000 0.000 0.157 115 G HA3 0.143 4.102 3.960 -0.000 0.000 0.157 115 G C 0.057 175.100 174.900 0.238 0.000 1.468 115 G CA -0.474 44.837 45.100 0.352 0.000 1.058 115 G HN 0.418 nan 8.290 nan 0.000 0.581 116 N N -0.841 118.009 118.700 0.251 0.000 2.463 116 N HA 0.439 5.179 4.740 -0.000 0.000 0.270 116 N C 0.681 176.221 175.510 0.050 0.000 1.205 116 N CA 0.305 53.426 53.050 0.119 0.000 0.974 116 N CB 1.431 39.963 38.487 0.074 0.000 1.197 116 N HN 0.507 nan 8.380 nan 0.000 0.504 117 T N -3.902 110.530 114.554 -0.204 0.000 3.058 117 T HA 0.262 4.612 4.350 -0.000 0.000 0.278 117 T C -0.272 174.048 174.700 -0.632 0.000 0.974 117 T CA -0.349 61.608 62.100 -0.237 0.000 0.893 117 T CB -0.593 68.241 68.868 -0.056 0.000 1.138 117 T HN 0.681 nan 8.240 nan 0.000 0.529 118 N N -0.164 118.005 118.700 -0.885 0.000 3.039 118 N HA 0.334 5.074 4.740 -0.000 0.000 0.257 118 N C 0.549 175.703 175.510 -0.592 0.000 1.497 118 N CA -0.185 52.445 53.050 -0.700 0.000 0.861 118 N CB 0.716 39.047 38.487 -0.261 0.000 1.479 118 N HN -0.030 nan 8.380 nan 0.000 0.547 119 T N -4.078 110.355 114.554 -0.202 0.000 3.081 119 T HA 0.170 4.520 4.350 -0.000 0.000 0.255 119 T C 0.959 175.676 174.700 0.028 0.000 1.113 119 T CA 0.822 62.921 62.100 -0.002 0.000 1.082 119 T CB -0.028 68.897 68.868 0.095 0.000 0.939 119 T HN 0.574 nan 8.240 nan 0.000 0.506 120 K N 0.507 120.910 120.400 0.005 0.000 2.424 120 K HA 0.362 4.682 4.320 -0.000 0.000 0.198 120 K C 1.347 177.997 176.600 0.084 0.000 1.190 120 K CA 0.109 56.428 56.287 0.053 0.000 0.935 120 K CB 0.192 32.708 32.500 0.026 0.000 1.087 120 K HN 0.354 nan 8.250 nan 0.000 0.524 121 G N 0.787 109.600 108.800 0.021 0.000 2.562 121 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.233 121 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.233 121 G C -1.042 173.976 174.900 0.196 0.000 1.266 121 G CA -0.041 45.076 45.100 0.029 0.000 0.852 121 G HN 0.389 nan 8.290 nan 0.000 0.581 122 H N -0.562 118.510 119.070 0.002 0.000 2.459 122 H HA 0.435 4.991 4.556 -0.000 0.000 0.332 122 H C -0.723 174.614 175.328 0.014 0.000 1.094 122 H CA -0.882 55.175 56.048 0.015 0.000 1.224 122 H CB 2.158 31.932 29.762 0.019 0.000 1.449 122 H HN 0.210 nan 8.280 nan 0.000 0.484 123 V N 4.262 124.257 119.914 0.135 0.000 2.407 123 V HA 0.164 4.284 4.120 -0.000 0.000 0.291 123 V C -0.202 175.921 176.094 0.048 0.000 1.018 123 V CA -0.716 61.640 62.300 0.094 0.000 0.842 123 V CB 1.606 33.498 31.823 0.116 0.000 0.996 123 V HN 0.646 nan 8.190 nan 0.000 0.426 124 K N 4.335 124.731 120.400 -0.007 0.000 2.206 124 K HA 0.566 4.886 4.320 -0.000 0.000 0.264 124 K C -0.645 175.845 176.600 -0.184 0.000 0.967 124 K CA -0.467 55.726 56.287 -0.156 0.000 0.844 124 K CB 1.168 33.502 32.500 -0.278 0.000 1.099 124 K HN 0.775 nan 8.250 nan 0.000 0.441 125 N N 2.584 121.104 118.700 -0.301 0.000 2.284 125 N HA 0.389 5.129 4.740 -0.000 0.000 0.300 125 N C -1.505 173.667 175.510 -0.564 0.000 1.047 125 N CA -0.639 52.283 53.050 -0.213 0.000 0.821 125 N CB 1.122 39.590 38.487 -0.030 0.000 1.337 125 N HN 0.239 nan 8.380 nan 0.000 0.482 126 F N 1.257 121.065 119.950 -0.236 0.000 2.432 126 F HA 0.501 5.028 4.527 0.000 0.000 0.329 126 F C -0.257 175.392 175.800 -0.250 0.000 1.076 126 F CA -0.551 57.282 58.000 -0.278 0.000 1.018 126 F CB 0.701 39.646 39.000 -0.091 0.000 1.201 126 F HN 0.284 nan 8.300 nan 0.000 0.489 127 F N 1.305 121.387 119.950 0.220 0.000 2.404 127 F HA 0.418 4.945 4.527 0.000 0.000 0.354 127 F C -0.334 175.606 175.800 0.233 0.000 1.122 127 F CA -1.093 56.990 58.000 0.140 0.000 1.080 127 F CB 1.003 39.957 39.000 -0.077 0.000 1.131 127 F HN 0.360 nan 8.300 nan 0.000 0.471 128 N N 3.808 122.810 118.700 0.504 0.000 2.571 128 N HA 0.300 5.040 4.740 -0.000 0.000 0.286 128 N C -2.701 173.019 175.510 0.350 0.000 1.138 128 N CA -1.282 51.978 53.050 0.350 0.000 0.859 128 N CB 2.030 40.653 38.487 0.227 0.000 1.414 128 N HN 0.242 nan 8.380 nan 0.000 0.529 129 P HA 0.207 nan 4.420 nan 0.000 0.270 129 P C -2.746 174.753 177.300 0.332 0.000 1.223 129 P CA -0.829 62.419 63.100 0.246 0.000 0.785 129 P CB 0.114 31.906 31.700 0.153 0.000 0.923 130 P HA 0.246 nan 4.420 nan 0.000 0.273 130 P C -0.207 177.131 177.300 0.064 0.000 1.250 130 P CA -0.068 63.151 63.100 0.199 0.000 0.793 130 P CB 0.654 32.446 31.700 0.154 0.000 1.011 131 I N 1.166 121.669 120.570 -0.112 0.000 2.336 131 I HA 0.287 4.457 4.170 -0.000 0.000 0.292 131 I C 0.249 176.252 176.117 -0.190 0.000 0.991 131 I CA -0.524 60.582 61.300 -0.324 0.000 1.227 131 I CB 0.669 38.292 38.000 -0.627 0.000 1.366 131 I HN 0.118 nan 8.210 nan 0.000 0.466 132 I N 7.054 127.531 120.570 -0.155 0.000 2.405 132 I HA 0.383 4.552 4.170 -0.000 0.000 0.280 132 I C -0.191 175.920 176.117 -0.011 0.000 1.027 132 I CA 0.259 61.531 61.300 -0.047 0.000 1.161 132 I CB 0.786 38.787 38.000 0.002 0.000 1.300 132 I HN 0.685 nan 8.210 nan 0.000 0.463 133 S N 4.600 120.303 115.700 0.006 0.000 2.671 133 S HA 0.461 4.931 4.470 -0.000 0.000 0.270 133 S C 0.095 174.713 174.600 0.030 0.000 1.166 133 S CA -0.952 57.289 58.200 0.067 0.000 0.868 133 S CB 1.983 65.299 63.200 0.193 0.000 1.190 133 S HN 0.526 nan 8.310 nan 0.000 0.494 134 R N -0.980 119.546 120.500 0.044 0.000 2.167 134 R HA 0.422 4.762 4.340 -0.000 0.000 0.201 134 R C -0.711 175.419 176.300 -0.282 0.000 1.024 134 R CA 0.424 56.446 56.100 -0.131 0.000 1.053 134 R CB 0.097 30.296 30.300 -0.168 0.000 0.987 134 R HN 0.555 nan 8.270 nan 0.000 0.493 135 F N 0.306 120.279 119.950 0.039 0.000 2.480 135 F HA 0.488 5.015 4.527 -0.000 0.000 0.329 135 F C -0.220 175.763 175.800 0.305 0.000 1.091 135 F CA -0.865 57.227 58.000 0.152 0.000 0.972 135 F CB 1.639 40.705 39.000 0.111 0.000 1.150 135 F HN -0.152 nan 8.300 nan 0.000 0.467 136 I N 2.637 123.483 120.570 0.459 0.000 2.582 136 I HA 0.494 4.664 4.170 -0.000 0.000 0.292 136 I C -1.016 175.247 176.117 0.243 0.000 1.066 136 I CA -0.445 61.070 61.300 0.357 0.000 1.053 136 I CB 1.631 39.718 38.000 0.144 0.000 1.241 136 I HN 0.542 nan 8.210 nan 0.000 0.421 137 R N 5.268 125.855 120.500 0.144 0.000 2.561 137 R HA 0.667 5.007 4.340 -0.000 0.000 0.297 137 R C -1.595 174.690 176.300 -0.025 0.000 0.969 137 R CA -0.829 55.227 56.100 -0.073 0.000 0.879 137 R CB 2.370 32.378 30.300 -0.486 0.000 1.178 137 R HN 0.311 nan 8.270 nan 0.000 0.445 138 V N 5.400 125.296 119.914 -0.030 0.000 2.383 138 V HA 0.338 4.458 4.120 -0.000 0.000 0.275 138 V C -0.186 175.932 176.094 0.040 0.000 1.036 138 V CA -0.489 61.804 62.300 -0.012 0.000 0.889 138 V CB 1.451 33.202 31.823 -0.120 0.000 0.985 138 V HN 0.566 nan 8.190 nan 0.000 0.459 139 I N 8.377 129.005 120.570 0.097 0.000 2.388 139 I HA 0.367 4.537 4.170 -0.000 0.000 0.281 139 I C -2.331 173.950 176.117 0.273 0.000 1.046 139 I CA -1.889 59.487 61.300 0.127 0.000 1.187 139 I CB 1.625 39.591 38.000 -0.057 0.000 1.351 139 I HN 0.448 nan 8.210 nan 0.000 0.472 140 P HA 0.080 nan 4.420 nan 0.000 0.265 140 P C 0.168 177.756 177.300 0.480 0.000 1.193 140 P CA -0.043 63.311 63.100 0.423 0.000 0.765 140 P CB 0.877 32.801 31.700 0.374 0.000 0.823 141 K N 0.529 121.182 120.400 0.422 0.000 2.344 141 K HA 0.136 4.456 4.320 -0.000 0.000 0.200 141 K C 0.757 177.344 176.600 -0.022 0.000 1.132 141 K CA 1.007 57.443 56.287 0.247 0.000 0.935 141 K CB 0.266 32.861 32.500 0.160 0.000 1.089 141 K HN 0.582 nan 8.250 nan 0.000 0.496 142 T N -1.209 113.325 114.554 -0.033 0.000 2.903 142 T HA 0.622 4.972 4.350 -0.000 0.000 0.299 142 T C -1.199 173.430 174.700 -0.118 0.000 1.093 142 T CA -0.946 60.889 62.100 -0.441 0.000 1.002 142 T CB 1.617 70.324 68.868 -0.268 0.000 1.127 142 T HN 0.267 nan 8.240 nan 0.000 0.488 143 W N 0.580 121.855 121.300 -0.042 0.000 2.961 143 W HA 0.764 5.423 4.660 -0.000 0.000 0.368 143 W C -1.467 174.902 176.519 -0.250 0.000 1.213 143 W CA -1.082 56.184 57.345 -0.130 0.000 1.173 143 W CB 0.803 30.181 29.460 -0.136 0.000 1.487 143 W HN 0.802 nan 8.180 nan 0.000 0.585 144 N N 0.632 119.212 118.700 -0.200 0.000 2.483 144 N HA 0.290 5.030 4.740 -0.000 0.000 0.267 144 N C 0.285 175.687 175.510 -0.181 0.000 0.998 144 N CA 0.102 52.925 53.050 -0.379 0.000 0.918 144 N CB 1.419 39.268 38.487 -1.063 0.000 1.215 144 N HN 0.744 nan 8.380 nan 0.000 0.500 145 Q N 0.184 119.979 119.800 -0.009 0.000 2.540 145 Q HA -0.277 4.063 4.340 -0.000 0.000 0.186 145 Q C -0.809 175.190 176.000 -0.003 0.000 2.876 145 Q CA 1.949 57.752 55.803 0.000 0.000 0.213 145 Q CB -1.407 27.299 28.738 -0.054 0.000 0.199 145 Q HN 0.561 nan 8.270 nan 0.000 0.403 146 S N -1.327 114.307 115.700 -0.110 0.000 2.579 146 S HA 0.642 5.112 4.470 -0.000 0.000 0.272 146 S C -1.294 173.041 174.600 -0.441 0.000 1.141 146 S CA -0.690 57.313 58.200 -0.328 0.000 0.843 146 S CB 1.350 64.337 63.200 -0.355 0.000 1.122 146 S HN 0.285 nan 8.310 nan 0.000 0.468 147 I N 3.627 123.755 120.570 -0.738 0.000 2.329 147 I HA 0.245 4.415 4.170 -0.000 0.000 0.295 147 I C -0.329 175.399 176.117 -0.649 0.000 1.109 147 I CA 0.357 61.251 61.300 -0.677 0.000 1.297 147 I CB 0.544 37.999 38.000 -0.908 0.000 1.433 147 I HN 0.501 nan 8.210 nan 0.000 0.509 148 T N 6.581 120.904 114.554 -0.385 0.000 2.893 148 T HA 0.709 5.059 4.350 -0.000 0.000 0.293 148 T C -0.388 174.257 174.700 -0.091 0.000 1.027 148 T CA -0.730 61.158 62.100 -0.353 0.000 0.988 148 T CB 2.213 70.881 68.868 -0.333 0.000 1.043 148 T HN 0.244 nan 8.240 nan 0.000 0.461 149 L N 1.627 122.868 121.223 0.029 0.000 2.415 149 L HA 0.717 5.057 4.340 -0.000 0.000 0.256 149 L C -0.654 176.295 176.870 0.131 0.000 1.010 149 L CA -0.998 53.924 54.840 0.136 0.000 0.826 149 L CB 2.668 44.882 42.059 0.257 0.000 1.405 149 L HN 0.472 nan 8.230 nan 0.000 0.410 150 R N 2.375 122.919 120.500 0.073 0.000 2.515 150 R HA 0.723 5.063 4.340 -0.000 0.000 0.278 150 R C -1.740 174.549 176.300 -0.020 0.000 1.107 150 R CA -0.595 55.528 56.100 0.039 0.000 0.945 150 R CB 2.594 32.916 30.300 0.038 0.000 1.219 150 R HN 0.534 nan 8.270 nan 0.000 0.434 151 L N -0.958 120.237 121.223 -0.046 0.000 2.502 151 L HA 0.821 5.160 4.340 -0.000 0.000 0.253 151 L C -1.204 175.596 176.870 -0.117 0.000 1.070 151 L CA -0.921 53.866 54.840 -0.088 0.000 0.871 151 L CB 2.178 44.182 42.059 -0.092 0.000 1.487 151 L HN 0.448 nan 8.230 nan 0.000 0.408 152 E N 0.187 120.301 120.200 -0.142 0.000 2.366 152 E HA 0.747 5.097 4.350 -0.000 0.000 0.278 152 E C -2.084 174.324 176.600 -0.321 0.000 0.923 152 E CA -0.392 55.849 56.400 -0.265 0.000 0.761 152 E CB 2.143 31.654 29.700 -0.314 0.000 1.231 152 E HN 0.789 nan 8.360 nan 0.000 0.443 153 L N 3.251 124.191 121.223 -0.472 0.000 2.342 153 L HA 0.653 4.993 4.340 -0.000 0.000 0.271 153 L C -0.920 175.578 176.870 -0.620 0.000 1.008 153 L CA -0.942 53.704 54.840 -0.324 0.000 0.818 153 L CB 1.140 43.112 42.059 -0.145 0.000 1.296 153 L HN 0.547 nan 8.230 nan 0.000 0.427 154 F N 0.310 120.249 119.950 -0.019 0.000 2.551 154 F HA 0.849 5.376 4.527 0.000 0.000 0.316 154 F C 0.629 176.445 175.800 0.027 0.000 1.089 154 F CA -0.363 57.629 58.000 -0.012 0.000 0.915 154 F CB 2.221 41.192 39.000 -0.048 0.000 1.186 154 F HN 0.537 nan 8.300 nan 0.000 0.456 155 G N -0.185 108.725 108.800 0.184 0.000 2.452 155 G HA2 0.483 4.443 3.960 -0.000 0.000 0.224 155 G HA3 0.483 4.443 3.960 -0.000 0.000 0.224 155 G C -1.497 173.456 174.900 0.088 0.000 1.208 155 G CA -0.116 45.063 45.100 0.131 0.000 0.946 155 G HN 1.353 nan 8.290 nan 0.000 0.481 156 C N -1.787 117.548 119.300 0.059 0.000 3.233 156 C HA 0.729 5.189 4.460 -0.000 0.000 0.358 156 C C -1.355 173.654 174.990 0.030 0.000 1.461 156 C CA -0.933 58.110 59.018 0.041 0.000 1.180 156 C CB 0.865 28.632 27.740 0.046 0.000 1.604 156 C HN 0.895 nan 8.230 nan 0.000 0.437 157 D N 0.646 121.060 120.400 0.023 0.000 2.253 157 D HA 0.591 5.231 4.640 -0.000 0.000 0.249 157 D C 1.104 177.427 176.300 0.037 0.000 1.049 157 D CA -0.512 53.505 54.000 0.028 0.000 0.929 157 D CB 0.930 41.743 40.800 0.022 0.000 1.176 157 D HN 0.714 nan 8.370 nan 0.000 0.437 158 I N -2.460 118.151 120.570 0.069 0.000 3.941 158 I HA 0.304 4.474 4.170 -0.000 0.000 0.321 158 I C -0.382 175.823 176.117 0.148 0.000 1.284 158 I CA 0.214 61.571 61.300 0.095 0.000 1.226 158 I CB 0.109 38.184 38.000 0.125 0.000 1.045 158 I HN 0.260 nan 8.210 nan 0.000 0.420 159 Y N 0.000 120.302 120.300 0.004 0.000 2.660 159 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 159 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 159 Y CB 0.000 38.461 38.460 0.002 0.000 1.050 159 Y HN 0.000 nan 8.280 nan 0.000 0.758