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 1xft_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVYGRcELAA AMKRLGLDNY RGYSLGNWVc AAKFESNFNT HATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSKNLcNIPc SALLSSDITA SVNcAKKIAS DATA SEQUENCE GGNGMNAWVA WRNRcKGTDV HAWIRGcR 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.695 176.600 0.158 0.000 0.988 1 K CA 0.000 56.349 56.287 0.104 0.000 0.838 1 K CB 0.000 32.442 32.500 -0.097 0.000 1.064 2 V N 1.061 120.948 119.914 -0.045 0.000 2.697 2 V HA 0.491 4.617 4.120 0.010 0.000 0.300 2 V C -1.421 174.608 176.094 -0.108 0.000 1.115 2 V CA -0.844 61.455 62.300 -0.001 0.000 0.912 2 V CB 1.214 33.066 31.823 0.047 0.000 1.024 2 V HN 0.675 nan 8.190 nan 0.000 0.431 3 Y N 1.737 122.076 120.300 0.065 0.000 2.387 3 Y HA 0.724 5.274 4.550 -0.000 0.000 0.330 3 Y C 1.167 177.065 175.900 -0.002 0.000 1.133 3 Y CA 0.276 58.381 58.100 0.008 0.000 1.152 3 Y CB 1.970 40.400 38.460 -0.050 0.000 1.215 3 Y HN 0.881 nan 8.280 nan 0.000 0.466 4 G N 2.683 111.588 108.800 0.176 0.000 2.442 4 G HA2 0.131 4.097 3.960 0.010 0.000 0.249 4 G HA3 0.131 4.097 3.960 0.010 0.000 0.249 4 G C 0.813 175.683 174.900 -0.050 0.000 1.263 4 G CA -0.428 44.723 45.100 0.085 0.000 0.846 4 G HN 0.868 nan 8.290 nan 0.000 0.555 5 R N 1.066 121.504 120.500 -0.104 0.000 2.196 5 R HA -0.207 4.139 4.340 0.010 0.000 0.227 5 R C 2.580 178.745 176.300 -0.226 0.000 1.108 5 R CA 2.610 58.508 56.100 -0.337 0.000 0.884 5 R CB -0.760 29.522 30.300 -0.030 0.000 0.839 5 R HN 0.622 nan 8.270 nan 0.000 0.431 6 c N 0.829 119.384 118.600 -0.076 0.000 2.432 6 c HA -0.087 4.489 4.570 0.010 0.000 0.277 6 c C 2.636 176.677 174.090 -0.080 0.000 1.249 6 c CA 0.950 57.245 56.329 -0.058 0.000 1.725 6 c CB -1.120 41.388 42.510 -0.005 0.000 2.028 6 c HN 0.688 nan 8.230 nan 0.000 0.477 7 E N 0.618 120.789 120.200 -0.048 0.000 2.233 7 E HA -0.263 4.092 4.350 0.010 0.000 0.199 7 E C 1.831 178.370 176.600 -0.101 0.000 1.004 7 E CA 1.502 57.883 56.400 -0.032 0.000 0.819 7 E CB -0.202 29.523 29.700 0.042 0.000 0.738 7 E HN 0.580 nan 8.360 nan 0.000 0.478 8 L N 0.237 121.360 121.223 -0.167 0.000 2.262 8 L HA 0.264 4.609 4.340 0.010 0.000 0.197 8 L C 2.431 179.123 176.870 -0.296 0.000 1.073 8 L CA 1.670 56.331 54.840 -0.297 0.000 0.800 8 L CB -0.810 41.061 42.059 -0.314 0.000 0.987 8 L HN 0.080 nan 8.230 nan 0.000 0.470 9 A N -0.014 122.637 122.820 -0.283 0.000 1.940 9 A HA -0.130 4.196 4.320 0.010 0.000 0.219 9 A C 2.203 179.685 177.584 -0.169 0.000 1.176 9 A CA 1.733 53.628 52.037 -0.236 0.000 0.631 9 A CB -1.149 17.734 19.000 -0.195 0.000 0.814 9 A HN 0.512 nan 8.150 nan 0.000 0.446 10 A N -0.749 121.991 122.820 -0.133 0.000 2.239 10 A HA 0.407 4.733 4.320 0.010 0.000 0.209 10 A C 2.081 179.581 177.584 -0.140 0.000 1.171 10 A CA 1.257 53.230 52.037 -0.107 0.000 0.768 10 A CB -0.673 18.283 19.000 -0.072 0.000 0.790 10 A HN 0.901 nan 8.150 nan 0.000 0.478 11 A N -0.342 122.364 122.820 -0.189 0.000 1.968 11 A HA 0.002 4.328 4.320 0.010 0.000 0.217 11 A C 2.052 179.501 177.584 -0.225 0.000 1.169 11 A CA 1.403 53.310 52.037 -0.215 0.000 0.638 11 A CB -0.414 18.413 19.000 -0.289 0.000 0.812 11 A HN 0.518 nan 8.150 nan 0.000 0.446 12 M N -0.233 119.220 119.600 -0.245 0.000 2.229 12 M HA -0.117 4.369 4.480 0.010 0.000 0.264 12 M C 2.161 178.310 176.300 -0.252 0.000 1.063 12 M CA 1.754 56.880 55.300 -0.290 0.000 1.114 12 M CB -0.230 32.179 32.600 -0.319 0.000 1.387 12 M HN 0.505 nan 8.290 nan 0.000 0.420 13 K N 0.795 121.087 120.400 -0.180 0.000 2.097 13 K HA -0.160 4.166 4.320 0.010 0.000 0.206 13 K C 1.858 178.382 176.600 -0.126 0.000 1.049 13 K CA 1.223 57.434 56.287 -0.128 0.000 0.933 13 K CB -0.044 32.405 32.500 -0.085 0.000 0.717 13 K HN 0.291 nan 8.250 nan 0.000 0.442 14 R N 0.429 120.846 120.500 -0.139 0.000 2.152 14 R HA -0.048 4.298 4.340 0.010 0.000 0.232 14 R C 2.053 178.266 176.300 -0.145 0.000 1.117 14 R CA 0.896 56.920 56.100 -0.127 0.000 0.981 14 R CB -0.204 30.016 30.300 -0.133 0.000 0.870 14 R HN 0.319 nan 8.270 nan 0.000 0.451 15 L N -0.349 120.758 121.223 -0.193 0.000 2.607 15 L HA 0.202 4.548 4.340 0.010 0.000 0.228 15 L C 0.990 177.719 176.870 -0.235 0.000 1.123 15 L CA 0.194 54.898 54.840 -0.228 0.000 0.890 15 L CB 0.235 42.117 42.059 -0.296 0.000 1.103 15 L HN 0.339 nan 8.230 nan 0.000 0.468 16 G N 0.541 109.228 108.800 -0.188 0.000 2.187 16 G HA2 -0.338 3.628 3.960 0.010 0.000 0.261 16 G HA3 -0.338 3.628 3.960 0.010 0.000 0.261 16 G C 0.984 175.776 174.900 -0.180 0.000 1.000 16 G CA 0.667 45.686 45.100 -0.136 0.000 0.718 16 G HN 0.358 nan 8.290 nan 0.000 0.519 17 L N -0.058 120.941 121.223 -0.373 0.000 2.089 17 L HA -0.049 4.297 4.340 0.010 0.000 0.213 17 L C 1.688 178.324 176.870 -0.389 0.000 1.079 17 L CA 1.369 55.804 54.840 -0.675 0.000 0.758 17 L CB -0.344 41.047 42.059 -1.114 0.000 0.891 17 L HN 0.385 nan 8.230 nan 0.000 0.433 18 D N 0.935 121.221 120.400 -0.190 0.000 2.472 18 D HA -0.125 4.521 4.640 0.010 0.000 0.248 18 D C 0.410 176.805 176.300 0.157 0.000 1.174 18 D CA 0.531 54.572 54.000 0.068 0.000 0.883 18 D CB 0.059 40.887 40.800 0.047 0.000 1.149 18 D HN 0.142 nan 8.370 nan 0.000 0.488 19 N N 2.561 121.448 118.700 0.312 0.000 2.780 19 N HA -0.289 4.456 4.740 0.010 0.000 0.248 19 N C -1.177 174.511 175.510 0.297 0.000 1.102 19 N CA 0.229 53.436 53.050 0.261 0.000 0.697 19 N CB -1.535 37.039 38.487 0.145 0.000 1.028 19 N HN 0.491 nan 8.380 nan 0.000 0.554 20 Y N 1.786 122.300 120.300 0.357 0.000 2.452 20 Y HA 0.287 4.843 4.550 0.010 0.000 0.348 20 Y C 1.085 177.303 175.900 0.530 0.000 0.985 20 Y CA -0.080 58.216 58.100 0.327 0.000 1.214 20 Y CB 0.246 38.784 38.460 0.129 0.000 1.136 20 Y HN 0.170 nan 8.280 nan 0.000 0.523 21 R N 4.479 124.850 120.500 -0.215 0.000 3.336 21 R HA -0.207 4.139 4.340 0.010 0.000 0.260 21 R C 1.066 177.248 176.300 -0.198 0.000 1.032 21 R CA 0.819 56.795 56.100 -0.207 0.000 0.693 21 R CB -1.628 28.526 30.300 -0.243 0.000 1.134 21 R HN 1.304 nan 8.270 nan 0.000 0.433 22 G N -1.374 107.368 108.800 -0.097 0.000 2.196 22 G HA2 -0.388 3.578 3.960 0.010 0.000 0.268 22 G HA3 -0.388 3.578 3.960 0.010 0.000 0.268 22 G C -0.136 174.690 174.900 -0.123 0.000 0.975 22 G CA 0.704 45.727 45.100 -0.129 0.000 0.648 22 G HN 0.445 nan 8.290 nan 0.000 0.538 23 Y N 1.559 121.931 120.300 0.119 0.000 2.393 23 Y HA 0.528 5.083 4.550 0.009 0.000 0.338 23 Y C 1.142 177.227 175.900 0.308 0.000 1.029 23 Y CA 0.057 58.216 58.100 0.099 0.000 1.239 23 Y CB 1.229 39.614 38.460 -0.126 0.000 1.170 23 Y HN 0.172 nan 8.280 nan 0.000 0.515 24 S N 3.163 119.032 115.700 0.281 0.000 2.572 24 S HA 0.017 4.493 4.470 0.010 0.000 0.279 24 S C 1.116 175.939 174.600 0.371 0.000 1.341 24 S CA -0.691 57.642 58.200 0.221 0.000 1.043 24 S CB 0.454 63.656 63.200 0.003 0.000 0.887 24 S HN 0.735 nan 8.310 nan 0.000 0.516 25 L N 5.608 127.044 121.223 0.355 0.000 2.141 25 L HA 0.187 4.533 4.340 0.010 0.000 0.209 25 L C 2.336 179.314 176.870 0.180 0.000 1.094 25 L CA 2.266 57.365 54.840 0.432 0.000 0.763 25 L CB -1.357 40.751 42.059 0.081 0.000 0.908 25 L HN 0.943 nan 8.230 nan 0.000 0.437 26 G N -0.825 108.006 108.800 0.051 0.000 2.442 26 G HA2 -0.351 3.615 3.960 0.010 0.000 0.219 26 G HA3 -0.351 3.615 3.960 0.010 0.000 0.219 26 G C 1.437 176.259 174.900 -0.130 0.000 1.141 26 G CA 1.088 46.210 45.100 0.037 0.000 0.763 26 G HN 0.521 nan 8.290 nan 0.000 0.554 27 N N -0.275 118.433 118.700 0.014 0.000 2.166 27 N HA -0.120 4.625 4.740 0.010 0.000 0.186 27 N C 1.887 177.251 175.510 -0.243 0.000 1.019 27 N CA 1.358 54.382 53.050 -0.043 0.000 0.856 27 N CB -0.197 38.247 38.487 -0.071 0.000 0.993 27 N HN 0.614 nan 8.380 nan 0.000 0.426 28 W N 0.595 121.755 121.300 -0.233 0.000 2.378 28 W HA -0.058 4.607 4.660 0.009 0.000 0.313 28 W C 2.217 178.498 176.519 -0.396 0.000 1.197 28 W CA 0.217 57.361 57.345 -0.336 0.000 1.304 28 W CB -0.988 28.300 29.460 -0.286 0.000 1.148 28 W HN -0.185 nan 8.180 nan 0.000 0.494 29 V N 0.614 120.388 119.914 -0.234 0.000 2.250 29 V HA -0.449 3.677 4.120 0.010 0.000 0.250 29 V C 2.408 178.148 176.094 -0.591 0.000 1.060 29 V CA 2.008 64.005 62.300 -0.504 0.000 1.030 29 V CB -1.564 29.794 31.823 -0.774 0.000 0.643 29 V HN 0.554 nan 8.190 nan 0.000 0.445 30 c N 0.547 118.590 118.600 -0.928 0.000 2.359 30 c HA -0.273 4.303 4.570 0.010 0.000 0.277 30 c C 3.077 177.023 174.090 -0.239 0.000 1.192 30 c CA 1.553 57.496 56.329 -0.644 0.000 1.759 30 c CB -1.474 41.020 42.510 -0.027 0.000 2.038 30 c HN 0.636 nan 8.230 nan 0.000 0.448 31 A N 0.769 123.522 122.820 -0.113 0.000 1.927 31 A HA -0.048 4.277 4.320 0.010 0.000 0.220 31 A C 2.532 180.049 177.584 -0.112 0.000 1.185 31 A CA 3.241 55.218 52.037 -0.099 0.000 0.639 31 A CB -1.366 17.395 19.000 -0.399 0.000 0.820 31 A HN 1.158 nan 8.150 nan 0.000 0.451 32 A N 0.069 122.830 122.820 -0.098 0.000 1.834 32 A HA -0.182 4.144 4.320 0.010 0.000 0.216 32 A C 2.084 179.586 177.584 -0.137 0.000 1.203 32 A CA 2.626 54.693 52.037 0.049 0.000 0.621 32 A CB -0.578 18.594 19.000 0.287 0.000 0.841 32 A HN 0.513 nan 8.150 nan 0.000 0.446 33 K N -0.752 119.308 120.400 -0.566 0.000 2.103 33 K HA -0.121 4.205 4.320 0.010 0.000 0.207 33 K C 1.455 177.781 176.600 -0.457 0.000 1.048 33 K CA 1.771 57.405 56.287 -1.088 0.000 0.930 33 K CB -0.737 30.852 32.500 -1.517 0.000 0.716 33 K HN 0.332 nan 8.250 nan 0.000 0.444 34 F N 1.263 121.105 119.950 -0.180 0.000 2.186 34 F HA -0.003 4.532 4.527 0.014 0.000 0.299 34 F C 2.026 177.804 175.800 -0.037 0.000 1.090 34 F CA 1.224 59.181 58.000 -0.072 0.000 1.307 34 F CB -0.172 38.821 39.000 -0.010 0.000 1.019 34 F HN 0.153 nan 8.300 nan 0.000 0.489 35 E N -1.367 118.918 120.200 0.141 0.000 2.447 35 E HA 0.069 4.425 4.350 0.010 0.000 0.204 35 E C 1.842 178.482 176.600 0.067 0.000 0.977 35 E CA 0.909 57.388 56.400 0.132 0.000 0.950 35 E CB 0.265 30.071 29.700 0.177 0.000 0.975 35 E HN 0.395 nan 8.360 nan 0.000 0.496 36 S N 0.235 115.934 115.700 -0.001 0.000 2.631 36 S HA -0.046 4.429 4.470 0.010 0.000 0.246 36 S C 0.864 175.418 174.600 -0.076 0.000 1.068 36 S CA 0.659 58.858 58.200 -0.002 0.000 0.995 36 S CB -0.294 62.938 63.200 0.053 0.000 0.944 36 S HN 0.257 nan 8.310 nan 0.000 0.529 37 N N 0.932 119.486 118.700 -0.243 0.000 2.678 37 N HA -0.290 4.456 4.740 0.010 0.000 0.250 37 N C -0.230 175.025 175.510 -0.425 0.000 1.136 37 N CA 1.046 53.814 53.050 -0.469 0.000 0.757 37 N CB -2.537 35.802 38.487 -0.246 0.000 1.135 37 N HN 0.545 nan 8.380 nan 0.000 0.565 38 F N -3.556 116.349 119.950 -0.074 0.000 3.043 38 F HA -0.237 4.298 4.527 0.013 0.000 0.290 38 F C 0.411 176.203 175.800 -0.013 0.000 0.844 38 F CA 0.495 58.471 58.000 -0.040 0.000 1.184 38 F CB -2.497 36.486 39.000 -0.029 0.000 1.246 38 F HN 0.639 nan 8.300 nan 0.000 0.536 39 N N 0.932 119.679 118.700 0.079 0.000 2.419 39 N HA 0.250 4.996 4.740 0.010 0.000 0.277 39 N C 1.243 176.749 175.510 -0.008 0.000 1.006 39 N CA 0.757 53.791 53.050 -0.027 0.000 0.923 39 N CB 1.613 39.990 38.487 -0.183 0.000 1.140 39 N HN 0.259 nan 8.380 nan 0.000 0.488 40 T N 0.668 115.255 114.554 0.056 0.000 2.732 40 T HA -0.166 4.190 4.350 0.010 0.000 0.261 40 T C 1.518 176.276 174.700 0.096 0.000 1.040 40 T CA 1.160 63.332 62.100 0.119 0.000 1.145 40 T CB -0.637 68.338 68.868 0.179 0.000 0.866 40 T HN 0.727 nan 8.240 nan 0.000 0.427 41 H N 1.449 120.557 119.070 0.063 0.000 2.543 41 H HA 0.569 5.130 4.556 0.008 0.000 0.269 41 H C 0.612 175.981 175.328 0.068 0.000 1.005 41 H CA 0.059 56.147 56.048 0.067 0.000 1.146 41 H CB -0.954 28.835 29.762 0.046 0.000 1.353 41 H HN 0.567 nan 8.280 nan 0.000 0.595 42 A N 1.867 124.517 122.820 -0.284 0.000 2.488 42 A HA 0.403 4.729 4.320 0.010 0.000 0.249 42 A C 0.231 177.795 177.584 -0.033 0.000 1.083 42 A CA 0.377 52.304 52.037 -0.184 0.000 0.768 42 A CB -0.099 18.805 19.000 -0.160 0.000 1.017 42 A HN 0.598 nan 8.150 nan 0.000 0.496 43 T N 0.678 115.219 114.554 -0.022 0.000 3.032 43 T HA 0.468 4.824 4.350 0.010 0.000 0.312 43 T C -1.096 173.543 174.700 -0.101 0.000 1.078 43 T CA -1.083 60.982 62.100 -0.058 0.000 1.028 43 T CB 1.150 69.984 68.868 -0.056 0.000 1.091 43 T HN 0.515 nan 8.240 nan 0.000 0.457 44 N N 2.437 121.060 118.700 -0.127 0.000 2.469 44 N HA 0.318 5.064 4.740 0.010 0.000 0.253 44 N C -0.292 175.139 175.510 -0.131 0.000 0.970 44 N CA -0.675 52.318 53.050 -0.094 0.000 0.940 44 N CB 2.243 40.703 38.487 -0.044 0.000 1.128 44 N HN 0.662 nan 8.380 nan 0.000 0.503 45 R N 2.151 122.590 120.500 -0.102 0.000 2.410 45 R HA 0.237 4.583 4.340 0.010 0.000 0.288 45 R C -0.319 175.959 176.300 -0.036 0.000 1.051 45 R CA -0.378 55.670 56.100 -0.086 0.000 1.021 45 R CB 0.656 30.922 30.300 -0.057 0.000 1.032 45 R HN 0.425 nan 8.270 nan 0.000 0.481 46 N N 1.071 119.762 118.700 -0.016 0.000 2.482 46 N HA 0.140 4.886 4.740 0.010 0.000 0.279 46 N C -0.335 175.184 175.510 0.015 0.000 1.182 46 N CA -0.406 52.650 53.050 0.009 0.000 0.969 46 N CB 1.885 40.391 38.487 0.031 0.000 1.201 46 N HN 0.604 nan 8.380 nan 0.000 0.523 47 T N -0.683 113.881 114.554 0.018 0.000 3.272 47 T HA -0.012 4.343 4.350 0.010 0.000 0.250 47 T C 0.326 175.041 174.700 0.025 0.000 1.082 47 T CA 0.106 62.217 62.100 0.018 0.000 0.968 47 T CB -0.400 68.477 68.868 0.014 0.000 1.015 47 T HN 0.555 nan 8.240 nan 0.000 0.563 48 D N 0.073 120.494 120.400 0.035 0.000 2.462 48 D HA 0.294 4.940 4.640 0.010 0.000 0.221 48 D C 1.327 177.654 176.300 0.045 0.000 1.173 48 D CA -0.392 53.636 54.000 0.046 0.000 0.831 48 D CB -0.495 40.349 40.800 0.072 0.000 1.001 48 D HN 0.186 nan 8.370 nan 0.000 0.499 49 G N -0.835 107.986 108.800 0.035 0.000 2.176 49 G HA2 -0.169 3.796 3.960 0.010 0.000 0.252 49 G HA3 -0.169 3.796 3.960 0.010 0.000 0.252 49 G C 0.127 175.058 174.900 0.052 0.000 1.024 49 G CA 0.423 45.544 45.100 0.035 0.000 0.755 49 G HN 0.778 nan 8.290 nan 0.000 0.507 50 S N -2.130 113.606 115.700 0.060 0.000 2.615 50 S HA 0.768 5.244 4.470 0.010 0.000 0.268 50 S C -0.488 174.130 174.600 0.030 0.000 1.146 50 S CA 0.424 58.675 58.200 0.086 0.000 0.818 50 S CB 1.477 64.761 63.200 0.140 0.000 1.111 50 S HN 0.767 nan 8.310 nan 0.000 0.465 51 T N 2.322 116.856 114.554 -0.033 0.000 2.856 51 T HA 0.493 4.848 4.350 0.010 0.000 0.283 51 T C -1.066 173.481 174.700 -0.255 0.000 1.008 51 T CA -0.630 61.310 62.100 -0.266 0.000 0.997 51 T CB 1.274 69.748 68.868 -0.658 0.000 0.992 51 T HN 0.533 nan 8.240 nan 0.000 0.454 52 D N 0.353 120.661 120.400 -0.153 0.000 2.377 52 D HA 0.440 5.086 4.640 0.010 0.000 0.245 52 D C -0.498 175.755 176.300 -0.079 0.000 1.196 52 D CA 0.268 54.276 54.000 0.013 0.000 0.962 52 D CB 0.621 41.455 40.800 0.056 0.000 1.127 52 D HN 0.425 nan 8.370 nan 0.000 0.471 53 Y N -1.115 119.256 120.300 0.117 0.000 2.965 53 Y HA 0.467 5.022 4.550 0.009 0.000 0.310 53 Y C 1.163 177.120 175.900 0.094 0.000 1.480 53 Y CA -0.095 58.064 58.100 0.099 0.000 1.094 53 Y CB 0.717 39.238 38.460 0.102 0.000 1.377 53 Y HN 0.587 nan 8.280 nan 0.000 0.514 54 G N 0.752 109.729 108.800 0.294 0.000 2.598 54 G HA2 -0.343 3.623 3.960 0.010 0.000 0.269 54 G HA3 -0.343 3.623 3.960 0.010 0.000 0.269 54 G C 0.461 175.437 174.900 0.126 0.000 1.289 54 G CA 0.628 45.836 45.100 0.181 0.000 0.926 54 G HN 0.838 nan 8.290 nan 0.000 0.567 55 I N -0.882 119.750 120.570 0.103 0.000 2.867 55 I HA 0.084 4.260 4.170 0.010 0.000 0.265 55 I C 2.602 178.771 176.117 0.085 0.000 1.162 55 I CA 0.336 61.684 61.300 0.079 0.000 1.471 55 I CB -0.094 37.957 38.000 0.085 0.000 1.123 55 I HN 0.385 nan 8.210 nan 0.000 0.440 56 L N 0.710 121.993 121.223 0.100 0.000 2.081 56 L HA -0.199 4.147 4.340 0.010 0.000 0.212 56 L C 0.830 177.869 176.870 0.281 0.000 1.080 56 L CA 1.357 56.282 54.840 0.142 0.000 0.754 56 L CB -0.904 41.253 42.059 0.163 0.000 0.893 56 L HN 0.352 nan 8.230 nan 0.000 0.433 57 Q N -0.156 119.780 119.800 0.227 0.000 2.457 57 Q HA -0.185 4.161 4.340 0.010 0.000 0.333 57 Q C -0.529 175.619 176.000 0.247 0.000 1.448 57 Q CA 0.801 56.732 55.803 0.213 0.000 0.891 57 Q CB -2.042 26.797 28.738 0.167 0.000 1.142 57 Q HN 0.419 nan 8.270 nan 0.000 0.375 58 I N 0.275 120.979 120.570 0.223 0.000 2.577 58 I HA 0.295 4.471 4.170 0.010 0.000 0.305 58 I C 1.082 177.339 176.117 0.233 0.000 0.986 58 I CA -0.577 60.807 61.300 0.140 0.000 1.189 58 I CB 1.497 39.552 38.000 0.091 0.000 1.355 58 I HN 0.156 nan 8.210 nan 0.000 0.476 59 N N 2.488 121.347 118.700 0.265 0.000 2.444 59 N HA 0.034 4.780 4.740 0.010 0.000 0.271 59 N C 1.127 176.971 175.510 0.558 0.000 1.069 59 N CA -0.069 53.196 53.050 0.359 0.000 0.965 59 N CB 1.145 39.781 38.487 0.248 0.000 1.092 59 N HN 0.818 nan 8.380 nan 0.000 0.476 60 S N 4.349 120.344 115.700 0.491 0.000 2.359 60 S HA -0.261 4.214 4.470 0.010 0.000 0.222 60 S C 1.872 176.643 174.600 0.284 0.000 1.038 60 S CA 1.012 59.456 58.200 0.407 0.000 1.051 60 S CB -0.371 63.084 63.200 0.424 0.000 0.944 60 S HN 0.757 nan 8.310 nan 0.000 0.433 61 R N 0.047 120.692 120.500 0.242 0.000 2.294 61 R HA -0.123 4.223 4.340 0.010 0.000 0.250 61 R C 1.115 177.295 176.300 -0.200 0.000 1.181 61 R CA 1.975 58.078 56.100 0.005 0.000 1.016 61 R CB -0.499 29.762 30.300 -0.066 0.000 0.869 61 R HN 0.738 nan 8.270 nan 0.000 0.476 62 W N -3.473 117.683 121.300 -0.240 0.000 2.871 62 W HA 0.297 4.963 4.660 0.010 0.000 0.267 62 W C 1.117 177.132 176.519 -0.839 0.000 1.180 62 W CA -0.585 56.363 57.345 -0.661 0.000 1.463 62 W CB -0.427 28.430 29.460 -1.004 0.000 0.966 62 W HN 0.016 nan 8.180 nan 0.000 0.605 63 W N -0.495 120.960 121.300 0.258 0.000 3.517 63 W HA 0.175 4.842 4.660 0.012 0.000 0.234 63 W C 1.383 177.955 176.519 0.089 0.000 0.972 63 W CA 0.560 57.997 57.345 0.153 0.000 2.002 63 W CB -0.735 28.808 29.460 0.138 0.000 1.018 63 W HN -0.326 nan 8.180 nan 0.000 0.712 64 c N 0.606 119.383 118.600 0.294 0.000 2.548 64 c HA 0.741 5.317 4.570 0.010 0.000 0.412 64 c C -0.140 173.980 174.090 0.050 0.000 1.588 64 c CA -0.689 55.717 56.329 0.128 0.000 1.861 64 c CB 0.556 43.091 42.510 0.041 0.000 1.983 64 c HN 0.298 nan 8.230 nan 0.000 0.497 65 N N 0.114 118.804 118.700 -0.016 0.000 2.336 65 N HA 0.433 5.179 4.740 0.010 0.000 0.290 65 N C -1.057 174.407 175.510 -0.077 0.000 1.058 65 N CA -0.129 52.904 53.050 -0.027 0.000 0.865 65 N CB 1.649 40.130 38.487 -0.011 0.000 1.581 65 N HN 0.909 nan 8.380 nan 0.000 0.480 66 D N 1.718 122.082 120.400 -0.060 0.000 2.594 66 D HA 0.193 4.839 4.640 0.010 0.000 0.256 66 D C 0.922 177.222 176.300 0.001 0.000 1.393 66 D CA 0.281 54.248 54.000 -0.055 0.000 0.797 66 D CB -0.508 40.255 40.800 -0.061 0.000 1.110 66 D HN 0.784 nan 8.370 nan 0.000 0.495 67 G N 1.501 110.301 108.800 0.001 0.000 2.200 67 G HA2 -0.449 3.517 3.960 0.010 0.000 0.268 67 G HA3 -0.449 3.517 3.960 0.010 0.000 0.268 67 G C 1.151 176.063 174.900 0.019 0.000 0.986 67 G CA 0.948 46.052 45.100 0.007 0.000 0.677 67 G HN 0.495 nan 8.290 nan 0.000 0.532 68 R N 0.055 120.578 120.500 0.038 0.000 2.105 68 R HA 0.125 4.471 4.340 0.010 0.000 0.214 68 R C 1.339 177.665 176.300 0.043 0.000 1.091 68 R CA 1.208 57.338 56.100 0.050 0.000 1.007 68 R CB -0.028 30.324 30.300 0.087 0.000 0.912 68 R HN 0.472 nan 8.270 nan 0.000 0.450 69 T N 2.406 116.989 114.554 0.049 0.000 2.738 69 T HA 0.222 4.578 4.350 0.010 0.000 0.293 69 T C -2.430 172.266 174.700 -0.006 0.000 0.913 69 T CA -1.784 60.336 62.100 0.033 0.000 1.103 69 T CB 1.032 69.934 68.868 0.058 0.000 0.880 69 T HN 0.044 nan 8.240 nan 0.000 0.526 70 P HA 0.236 nan 4.420 nan 0.000 0.262 70 P C 1.061 178.325 177.300 -0.061 0.000 1.199 70 P CA 0.574 63.656 63.100 -0.030 0.000 0.763 70 P CB 0.173 31.858 31.700 -0.024 0.000 0.790 71 G N 1.754 110.511 108.800 -0.071 0.000 2.136 71 G HA2 -0.252 3.713 3.960 0.010 0.000 0.242 71 G HA3 -0.252 3.713 3.960 0.010 0.000 0.242 71 G C 0.373 175.182 174.900 -0.152 0.000 0.989 71 G CA 0.185 45.220 45.100 -0.107 0.000 0.682 71 G HN 0.824 nan 8.290 nan 0.000 0.522 72 S N -0.629 114.997 115.700 -0.123 0.000 2.579 72 S HA 0.519 4.995 4.470 0.010 0.000 0.275 72 S C 1.626 176.134 174.600 -0.154 0.000 1.345 72 S CA 0.622 58.734 58.200 -0.147 0.000 1.031 72 S CB 0.725 63.888 63.200 -0.062 0.000 0.892 72 S HN 0.251 nan 8.310 nan 0.000 0.529 73 K N 2.064 122.346 120.400 -0.196 0.000 2.287 73 K HA 0.137 4.463 4.320 0.010 0.000 0.199 73 K C 0.559 177.101 176.600 -0.097 0.000 1.061 73 K CA 0.356 56.540 56.287 -0.173 0.000 0.976 73 K CB -0.892 31.452 32.500 -0.260 0.000 0.898 73 K HN 0.880 nan 8.250 nan 0.000 0.492 74 N N 1.653 120.318 118.700 -0.059 0.000 2.688 74 N HA -0.194 4.552 4.740 0.010 0.000 0.258 74 N C -0.081 175.454 175.510 0.042 0.000 1.016 74 N CA -0.097 52.971 53.050 0.029 0.000 0.747 74 N CB -0.404 38.098 38.487 0.026 0.000 0.895 74 N HN -0.060 nan 8.380 nan 0.000 0.543 75 L N 0.182 121.423 121.223 0.030 0.000 2.465 75 L HA -0.012 4.334 4.340 0.010 0.000 0.224 75 L C 2.518 179.504 176.870 0.193 0.000 1.145 75 L CA 0.969 55.851 54.840 0.070 0.000 0.834 75 L CB -0.832 41.218 42.059 -0.014 0.000 0.944 75 L HN 0.670 nan 8.230 nan 0.000 0.451 76 c N -0.153 118.603 118.600 0.261 0.000 2.495 76 c HA 0.090 4.666 4.570 0.010 0.000 0.275 76 c C 1.740 175.904 174.090 0.124 0.000 1.392 76 c CA 0.160 56.626 56.329 0.227 0.000 1.766 76 c CB -1.134 41.528 42.510 0.254 0.000 1.933 76 c HN 0.825 nan 8.230 nan 0.000 0.519 77 N N 0.310 119.069 118.700 0.098 0.000 2.735 77 N HA -0.207 4.539 4.740 0.010 0.000 0.248 77 N C -0.325 175.212 175.510 0.045 0.000 1.083 77 N CA 1.411 54.494 53.050 0.055 0.000 0.703 77 N CB -1.604 36.911 38.487 0.046 0.000 1.005 77 N HN 0.830 nan 8.380 nan 0.000 0.550 78 I N -4.281 116.319 120.570 0.051 0.000 3.457 78 I HA 0.783 4.959 4.170 0.010 0.000 0.307 78 I C -2.479 173.642 176.117 0.008 0.000 1.138 78 I CA -2.297 59.020 61.300 0.029 0.000 0.974 78 I CB 2.179 40.200 38.000 0.035 0.000 1.324 78 I HN -0.245 nan 8.210 nan 0.000 0.485 79 P HA 0.178 nan 4.420 nan 0.000 0.276 79 P C 0.210 177.458 177.300 -0.087 0.000 1.235 79 P CA -0.185 62.888 63.100 -0.045 0.000 0.772 79 P CB 1.173 32.853 31.700 -0.033 0.000 0.871 80 c N 1.866 120.355 118.600 -0.186 0.000 2.422 80 c HA -0.102 4.473 4.570 0.010 0.000 0.279 80 c C 2.795 176.680 174.090 -0.342 0.000 1.305 80 c CA 1.386 57.478 56.329 -0.395 0.000 1.757 80 c CB -1.476 40.508 42.510 -0.877 0.000 1.962 80 c HN 0.602 nan 8.230 nan 0.000 0.499 81 S N 1.677 117.250 115.700 -0.211 0.000 2.344 81 S HA -0.118 4.357 4.470 0.010 0.000 0.217 81 S C 2.254 176.841 174.600 -0.022 0.000 1.033 81 S CA 1.286 59.434 58.200 -0.087 0.000 1.017 81 S CB -0.836 62.336 63.200 -0.047 0.000 0.941 81 S HN 0.699 nan 8.310 nan 0.000 0.430 82 A N 1.174 123.982 122.820 -0.020 0.000 2.225 82 A HA -0.157 4.169 4.320 0.010 0.000 0.222 82 A C 1.929 179.525 177.584 0.020 0.000 1.170 82 A CA 1.298 53.337 52.037 0.002 0.000 0.672 82 A CB -0.925 18.074 19.000 -0.003 0.000 0.802 82 A HN 0.503 nan 8.150 nan 0.000 0.481 83 L N -1.887 119.353 121.223 0.029 0.000 2.200 83 L HA 0.071 4.417 4.340 0.010 0.000 0.200 83 L C 1.991 178.914 176.870 0.088 0.000 1.072 83 L CA 0.369 55.242 54.840 0.055 0.000 0.787 83 L CB -0.492 41.610 42.059 0.070 0.000 0.957 83 L HN 0.270 nan 8.230 nan 0.000 0.459 84 L N 0.992 122.286 121.223 0.119 0.000 2.642 84 L HA -0.047 4.299 4.340 0.010 0.000 0.236 84 L C 1.240 178.195 176.870 0.142 0.000 1.169 84 L CA -0.296 54.634 54.840 0.151 0.000 0.851 84 L CB -0.732 41.444 42.059 0.195 0.000 0.968 84 L HN 0.326 nan 8.230 nan 0.000 0.453 85 S N -1.626 114.137 115.700 0.106 0.000 2.569 85 S HA -0.088 4.388 4.470 0.010 0.000 0.274 85 S C 1.223 175.897 174.600 0.123 0.000 1.353 85 S CA 0.016 58.272 58.200 0.093 0.000 1.023 85 S CB 1.216 64.455 63.200 0.066 0.000 0.876 85 S HN 0.212 nan 8.310 nan 0.000 0.540 86 S N -0.068 115.696 115.700 0.107 0.000 2.727 86 S HA 0.009 4.485 4.470 0.010 0.000 0.226 86 S C -0.046 174.730 174.600 0.292 0.000 0.963 86 S CA 0.040 58.316 58.200 0.126 0.000 0.950 86 S CB -0.828 62.385 63.200 0.021 0.000 0.779 86 S HN 0.724 nan 8.310 nan 0.000 0.532 87 D N 1.012 121.531 120.400 0.199 0.000 2.319 87 D HA 0.154 4.799 4.640 0.010 0.000 0.237 87 D C 1.092 177.427 176.300 0.058 0.000 1.353 87 D CA -0.304 53.782 54.000 0.143 0.000 0.992 87 D CB 0.804 41.654 40.800 0.085 0.000 1.368 87 D HN 0.390 nan 8.370 nan 0.000 0.564 88 I N 0.493 121.089 120.570 0.044 0.000 2.493 88 I HA -0.135 4.041 4.170 0.010 0.000 0.254 88 I C 2.169 178.253 176.117 -0.056 0.000 1.160 88 I CA 1.146 62.449 61.300 0.006 0.000 1.445 88 I CB -0.792 37.206 38.000 -0.004 0.000 1.086 88 I HN 0.246 nan 8.210 nan 0.000 0.433 89 T N 0.618 115.116 114.554 -0.094 0.000 2.680 89 T HA -0.316 4.040 4.350 0.010 0.000 0.268 89 T C 2.016 176.657 174.700 -0.099 0.000 1.033 89 T CA 1.776 63.802 62.100 -0.124 0.000 1.152 89 T CB -0.900 67.893 68.868 -0.124 0.000 0.859 89 T HN 0.545 nan 8.240 nan 0.000 0.452 90 A N 2.550 125.334 122.820 -0.061 0.000 1.841 90 A HA -0.100 4.226 4.320 0.010 0.000 0.216 90 A C 2.849 180.405 177.584 -0.048 0.000 1.199 90 A CA 3.179 55.188 52.037 -0.047 0.000 0.621 90 A CB -1.433 17.555 19.000 -0.021 0.000 0.835 90 A HN 0.883 nan 8.150 nan 0.000 0.445 91 S N -0.058 115.625 115.700 -0.028 0.000 2.374 91 S HA -0.190 4.285 4.470 0.010 0.000 0.227 91 S C 1.758 176.324 174.600 -0.057 0.000 1.037 91 S CA 1.645 59.835 58.200 -0.017 0.000 1.024 91 S CB -1.308 61.903 63.200 0.018 0.000 0.861 91 S HN 0.325 nan 8.310 nan 0.000 0.456 92 V N 3.606 123.463 119.914 -0.095 0.000 2.231 92 V HA -0.260 3.866 4.120 0.010 0.000 0.248 92 V C 2.655 178.636 176.094 -0.188 0.000 1.054 92 V CA 2.146 64.348 62.300 -0.163 0.000 1.015 92 V CB -1.121 30.573 31.823 -0.214 0.000 0.638 92 V HN 0.519 nan 8.190 nan 0.000 0.444 93 N N -0.563 118.039 118.700 -0.163 0.000 2.091 93 N HA -0.241 4.505 4.740 0.010 0.000 0.193 93 N C 1.881 177.315 175.510 -0.125 0.000 1.021 93 N CA 2.039 54.995 53.050 -0.157 0.000 0.862 93 N CB -0.542 37.879 38.487 -0.111 0.000 1.018 93 N HN 0.608 nan 8.380 nan 0.000 0.429 94 c N 0.846 119.393 118.600 -0.088 0.000 2.518 94 c HA 0.193 4.768 4.570 0.010 0.000 0.279 94 c C 2.930 176.950 174.090 -0.117 0.000 1.279 94 c CA 0.803 57.091 56.329 -0.069 0.000 1.703 94 c CB -1.162 41.333 42.510 -0.025 0.000 2.072 94 c HN 0.474 nan 8.230 nan 0.000 0.487 95 A N 0.569 123.326 122.820 -0.104 0.000 1.903 95 A HA -0.284 4.042 4.320 0.010 0.000 0.219 95 A C 2.308 179.868 177.584 -0.040 0.000 1.191 95 A CA 2.329 54.328 52.037 -0.063 0.000 0.638 95 A CB -0.896 18.117 19.000 0.021 0.000 0.823 95 A HN 0.756 nan 8.150 nan 0.000 0.451 96 K N 0.343 120.649 120.400 -0.156 0.000 2.044 96 K HA -0.254 4.072 4.320 0.010 0.000 0.210 96 K C 2.158 178.721 176.600 -0.062 0.000 1.049 96 K CA 2.058 58.163 56.287 -0.304 0.000 0.927 96 K CB -0.259 31.830 32.500 -0.685 0.000 0.713 96 K HN 0.706 nan 8.250 nan 0.000 0.443 97 K N 0.189 120.551 120.400 -0.063 0.000 2.097 97 K HA -0.130 4.195 4.320 0.010 0.000 0.206 97 K C 2.002 178.637 176.600 0.060 0.000 1.049 97 K CA 1.617 57.931 56.287 0.046 0.000 0.933 97 K CB -0.438 32.074 32.500 0.021 0.000 0.717 97 K HN 0.158 nan 8.250 nan 0.000 0.442 98 I N 1.940 122.464 120.570 -0.077 0.000 2.567 98 I HA -0.198 3.978 4.170 0.010 0.000 0.257 98 I C 2.353 178.442 176.117 -0.045 0.000 1.184 98 I CA 0.955 62.103 61.300 -0.253 0.000 1.451 98 I CB -0.223 37.326 38.000 -0.752 0.000 1.089 98 I HN 0.294 nan 8.210 nan 0.000 0.441 99 A N -0.397 122.511 122.820 0.148 0.000 2.208 99 A HA -0.016 4.309 4.320 0.010 0.000 0.209 99 A C 2.250 179.934 177.584 0.167 0.000 1.161 99 A CA 0.677 52.845 52.037 0.218 0.000 0.782 99 A CB -0.402 18.869 19.000 0.451 0.000 0.816 99 A HN 0.328 nan 8.150 nan 0.000 0.477 100 S N 0.346 116.150 115.700 0.174 0.000 2.537 100 S HA 0.052 4.528 4.470 0.010 0.000 0.240 100 S C 1.243 175.901 174.600 0.096 0.000 0.981 100 S CA 0.459 58.737 58.200 0.129 0.000 0.948 100 S CB -0.314 62.971 63.200 0.143 0.000 0.759 100 S HN 0.739 nan 8.310 nan 0.000 0.531 101 G N 0.236 109.095 108.800 0.099 0.000 2.572 101 G HA2 0.461 4.427 3.960 0.010 0.000 0.261 101 G HA3 0.461 4.427 3.960 0.010 0.000 0.261 101 G C 1.033 175.968 174.900 0.059 0.000 1.197 101 G CA -0.234 44.919 45.100 0.089 0.000 0.870 101 G HN 0.252 nan 8.290 nan 0.000 0.548 102 G N 0.164 108.995 108.800 0.051 0.000 2.418 102 G HA2 -0.232 3.734 3.960 0.010 0.000 0.217 102 G HA3 -0.232 3.734 3.960 0.010 0.000 0.217 102 G C 1.575 176.494 174.900 0.032 0.000 1.158 102 G CA 0.911 46.034 45.100 0.037 0.000 0.771 102 G HN 0.581 nan 8.290 nan 0.000 0.545 103 N N 1.515 120.231 118.700 0.026 0.000 2.132 103 N HA -0.109 4.637 4.740 0.010 0.000 0.191 103 N C 1.759 177.262 175.510 -0.012 0.000 1.015 103 N CA 1.416 54.474 53.050 0.014 0.000 0.864 103 N CB -0.424 38.058 38.487 -0.009 0.000 1.006 103 N HN 0.556 nan 8.380 nan 0.000 0.430 104 G N 1.088 109.875 108.800 -0.022 0.000 2.562 104 G HA2 -0.353 3.613 3.960 0.010 0.000 0.250 104 G HA3 -0.353 3.613 3.960 0.010 0.000 0.250 104 G C 0.799 175.529 174.900 -0.283 0.000 1.269 104 G CA 0.321 45.382 45.100 -0.065 0.000 0.919 104 G HN 0.213 nan 8.290 nan 0.000 0.574 105 M N 0.869 120.021 119.600 -0.747 0.000 2.426 105 M HA -0.134 4.352 4.480 0.010 0.000 0.261 105 M C 2.376 178.222 176.300 -0.757 0.000 1.068 105 M CA 1.666 56.278 55.300 -1.146 0.000 1.066 105 M CB -0.571 30.502 32.600 -2.545 0.000 1.399 105 M HN 0.545 nan 8.290 nan 0.000 0.449 106 N N 1.053 119.429 118.700 -0.540 0.000 2.091 106 N HA -0.179 4.566 4.740 0.010 0.000 0.193 106 N C 1.566 177.201 175.510 0.208 0.000 1.021 106 N CA 1.830 55.064 53.050 0.305 0.000 0.862 106 N CB -0.379 38.232 38.487 0.207 0.000 1.018 106 N HN 0.410 nan 8.380 nan 0.000 0.429 107 A N -0.302 122.476 122.820 -0.070 0.000 2.186 107 A HA -0.113 4.213 4.320 0.010 0.000 0.219 107 A C 0.357 177.718 177.584 -0.373 0.000 1.159 107 A CA 0.603 52.445 52.037 -0.325 0.000 0.680 107 A CB -0.295 18.318 19.000 -0.646 0.000 0.787 107 A HN 0.317 nan 8.150 nan 0.000 0.467 108 W N -0.529 120.814 121.300 0.073 0.000 2.338 108 W HA 0.376 5.045 4.660 0.013 0.000 0.315 108 W C 0.862 177.566 176.519 0.308 0.000 1.005 108 W CA -0.788 56.636 57.345 0.132 0.000 1.380 108 W CB 1.277 30.802 29.460 0.109 0.000 1.235 108 W HN -0.006 nan 8.180 nan 0.000 0.409 109 V N 4.452 124.547 119.914 0.303 0.000 2.548 109 V HA -0.223 3.902 4.120 0.010 0.000 0.249 109 V C 2.013 178.175 176.094 0.114 0.000 1.055 109 V CA 2.731 65.150 62.300 0.199 0.000 1.065 109 V CB -0.187 31.673 31.823 0.062 0.000 0.681 109 V HN 0.556 nan 8.190 nan 0.000 0.462 110 A N -0.037 122.887 122.820 0.173 0.000 1.958 110 A HA -0.321 4.004 4.320 0.010 0.000 0.221 110 A C 1.939 179.562 177.584 0.064 0.000 1.178 110 A CA 2.387 54.477 52.037 0.088 0.000 0.642 110 A CB -1.213 17.891 19.000 0.172 0.000 0.816 110 A HN 0.985 nan 8.150 nan 0.000 0.453 111 W N 0.716 122.069 121.300 0.090 0.000 2.333 111 W HA -0.220 4.445 4.660 0.008 0.000 0.316 111 W C 2.231 178.762 176.519 0.021 0.000 1.215 111 W CA 1.980 59.358 57.345 0.055 0.000 1.278 111 W CB -0.446 29.060 29.460 0.077 0.000 1.154 111 W HN 0.283 nan 8.180 nan 0.000 0.486 112 R N 0.611 120.562 120.500 -0.914 0.000 2.189 112 R HA -0.135 4.211 4.340 0.010 0.000 0.218 112 R C 1.698 177.603 176.300 -0.657 0.000 1.074 112 R CA 1.605 56.845 56.100 -1.432 0.000 0.991 112 R CB -0.472 29.255 30.300 -0.955 0.000 0.883 112 R HN 0.192 nan 8.270 nan 0.000 0.457 113 N N 0.340 118.806 118.700 -0.391 0.000 2.092 113 N HA -0.094 4.652 4.740 0.010 0.000 0.189 113 N C 1.436 176.743 175.510 -0.339 0.000 1.040 113 N CA 1.316 54.189 53.050 -0.295 0.000 0.845 113 N CB -0.018 38.331 38.487 -0.229 0.000 1.017 113 N HN 0.224 nan 8.380 nan 0.000 0.426 114 R N 0.067 120.336 120.500 -0.384 0.000 2.049 114 R HA 0.266 4.612 4.340 0.010 0.000 0.202 114 R C 2.340 178.576 176.300 -0.107 0.000 1.306 114 R CA 0.408 56.283 56.100 -0.376 0.000 1.107 114 R CB -1.199 28.498 30.300 -1.005 0.000 0.996 114 R HN 0.173 nan 8.270 nan 0.000 0.469 115 c N 2.272 120.897 118.600 0.041 0.000 2.409 115 c HA 0.007 4.583 4.570 0.010 0.000 0.288 115 c C 1.400 175.566 174.090 0.127 0.000 1.395 115 c CA -0.019 56.475 56.329 0.276 0.000 1.792 115 c CB -1.058 41.817 42.510 0.609 0.000 1.847 115 c HN 0.297 nan 8.230 nan 0.000 0.534 116 K N 0.262 120.377 120.400 -0.475 0.000 2.234 116 K HA 0.421 4.747 4.320 0.010 0.000 0.282 116 K C 1.086 177.599 176.600 -0.145 0.000 1.039 116 K CA 0.613 56.648 56.287 -0.419 0.000 0.928 116 K CB 0.422 32.144 32.500 -1.296 0.000 1.039 116 K HN 0.341 nan 8.250 nan 0.000 0.470 117 G N 2.123 110.937 108.800 0.024 0.000 2.184 117 G HA2 -0.274 3.692 3.960 0.010 0.000 0.264 117 G HA3 -0.274 3.692 3.960 0.010 0.000 0.264 117 G C 0.231 175.157 174.900 0.044 0.000 0.975 117 G CA 0.816 45.929 45.100 0.022 0.000 0.642 117 G HN 0.677 nan 8.290 nan 0.000 0.536 118 T N -0.289 114.315 114.554 0.083 0.000 2.934 118 T HA 0.472 4.828 4.350 0.010 0.000 0.283 118 T C -0.161 174.625 174.700 0.144 0.000 1.005 118 T CA 0.248 62.413 62.100 0.107 0.000 1.041 118 T CB 1.310 70.270 68.868 0.153 0.000 1.042 118 T HN 0.153 nan 8.240 nan 0.000 0.505 119 D N 3.132 123.593 120.400 0.102 0.000 2.416 119 D HA 0.033 4.679 4.640 0.010 0.000 0.240 119 D C 1.430 177.801 176.300 0.117 0.000 1.250 119 D CA -0.218 53.842 54.000 0.100 0.000 0.967 119 D CB 0.201 41.021 40.800 0.033 0.000 1.059 119 D HN 0.372 nan 8.370 nan 0.000 0.512 120 V N 3.512 123.568 119.914 0.236 0.000 2.970 120 V HA -0.127 3.999 4.120 0.010 0.000 0.260 120 V C 1.104 177.376 176.094 0.296 0.000 1.100 120 V CA 1.431 63.956 62.300 0.374 0.000 1.122 120 V CB -0.738 31.224 31.823 0.231 0.000 0.721 120 V HN 0.490 nan 8.190 nan 0.000 0.483 121 H N 0.506 119.696 119.070 0.199 0.000 2.551 121 H HA 0.467 5.028 4.556 0.008 0.000 0.266 121 H C 2.270 177.635 175.328 0.062 0.000 0.977 121 H CA 0.867 57.008 56.048 0.156 0.000 1.163 121 H CB -0.058 29.763 29.762 0.099 0.000 1.381 121 H HN 0.562 nan 8.280 nan 0.000 0.581 122 A N -0.024 122.793 122.820 -0.004 0.000 2.186 122 A HA -0.176 4.150 4.320 0.010 0.000 0.219 122 A C 1.134 178.527 177.584 -0.319 0.000 1.159 122 A CA 1.165 53.065 52.037 -0.229 0.000 0.680 122 A CB -0.677 18.072 19.000 -0.417 0.000 0.787 122 A HN 0.560 nan 8.150 nan 0.000 0.467 123 W N -0.251 121.083 121.300 0.058 0.000 2.644 123 W HA 0.109 4.770 4.660 0.002 0.000 0.279 123 W C 2.137 178.674 176.519 0.029 0.000 1.164 123 W CA 0.227 57.592 57.345 0.033 0.000 1.457 123 W CB -0.497 28.972 29.460 0.014 0.000 1.087 123 W HN 0.347 nan 8.180 nan 0.000 0.573 124 I N 0.736 121.474 120.570 0.279 0.000 2.113 124 I HA -0.205 3.971 4.170 0.010 0.000 0.242 124 I C 0.946 177.148 176.117 0.141 0.000 1.064 124 I CA 1.313 62.730 61.300 0.196 0.000 1.320 124 I CB -0.857 37.300 38.000 0.262 0.000 1.028 124 I HN -0.193 nan 8.210 nan 0.000 0.406 125 R N 2.007 122.582 120.500 0.126 0.000 2.623 125 R HA 0.293 4.639 4.340 0.010 0.000 0.271 125 R C 1.033 177.367 176.300 0.056 0.000 1.043 125 R CA 0.612 56.759 56.100 0.078 0.000 1.083 125 R CB -0.056 30.279 30.300 0.058 0.000 0.974 125 R HN 0.638 nan 8.270 nan 0.000 0.436 126 G N 0.975 109.800 108.800 0.042 0.000 2.176 126 G HA2 -0.287 3.679 3.960 0.010 0.000 0.252 126 G HA3 -0.287 3.679 3.960 0.010 0.000 0.252 126 G C -0.355 174.565 174.900 0.033 0.000 1.024 126 G CA 0.021 45.140 45.100 0.031 0.000 0.755 126 G HN 0.643 nan 8.290 nan 0.000 0.507 127 c N 0.174 118.796 118.600 0.037 0.000 2.716 127 c HA 0.684 5.260 4.570 0.010 0.000 0.366 127 c C 0.542 174.647 174.090 0.025 0.000 1.073 127 c CA -1.400 54.946 56.329 0.029 0.000 1.260 127 c CB 1.470 44.001 42.510 0.034 0.000 1.755 127 c HN 0.792 nan 8.230 nan 0.000 0.475 128 R N 0.000 120.508 120.500 0.013 0.000 2.786 128 R HA 0.000 4.346 4.340 0.010 0.000 0.208 128 R CA 0.000 56.104 56.100 0.007 0.000 0.921 128 R CB 0.000 30.302 30.300 0.004 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535