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 1mlc_1_F DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 0.000 176.647 176.600 0.078 0.000 0.988 1 K CA 0.000 56.301 56.287 0.024 0.000 0.838 1 K CB 0.000 32.491 32.500 -0.014 0.000 1.064 2 V N 5.479 125.416 119.914 0.039 0.000 2.311 2 V HA 0.415 4.535 4.120 -0.000 0.000 0.275 2 V C -0.081 176.075 176.094 0.103 0.000 1.022 2 V CA -0.623 61.756 62.300 0.131 0.000 0.830 2 V CB 0.122 32.004 31.823 0.097 0.000 1.012 2 V HN 0.554 nan 8.190 nan 0.000 0.452 3 F N 2.481 122.461 119.950 0.049 0.000 2.440 3 F HA 0.557 5.084 4.527 -0.000 0.000 0.323 3 F C 1.344 177.028 175.800 -0.194 0.000 1.192 3 F CA 0.690 58.650 58.000 -0.066 0.000 1.252 3 F CB 0.669 39.612 39.000 -0.095 0.000 1.214 3 F HN 0.533 nan 8.300 nan 0.000 0.578 4 G N 0.908 109.666 108.800 -0.070 0.000 2.477 4 G HA2 0.303 4.263 3.960 -0.000 0.000 0.304 4 G HA3 0.303 4.263 3.960 -0.000 0.000 0.304 4 G C 0.648 175.266 174.900 -0.471 0.000 1.175 4 G CA -0.644 44.325 45.100 -0.218 0.000 0.907 4 G HN 0.745 nan 8.290 nan 0.000 0.509 5 R N -0.416 119.782 120.500 -0.504 0.000 2.082 5 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 5 R C 2.207 178.392 176.300 -0.191 0.000 1.136 5 R CA 2.237 58.053 56.100 -0.474 0.000 0.935 5 R CB -0.806 29.461 30.300 -0.056 0.000 0.842 5 R HN 0.498 nan 8.270 nan 0.000 0.430 6 c N 0.840 119.393 118.600 -0.079 0.000 2.435 6 c HA 0.003 4.573 4.570 -0.000 0.000 0.279 6 c C 2.543 176.630 174.090 -0.005 0.000 1.321 6 c CA 0.687 57.006 56.329 -0.017 0.000 1.752 6 c CB -0.779 41.729 42.510 -0.002 0.000 1.959 6 c HN 0.668 nan 8.230 nan 0.000 0.500 7 E N 0.633 120.829 120.200 -0.008 0.000 2.072 7 E HA -0.213 4.137 4.350 -0.000 0.000 0.191 7 E C 2.043 178.740 176.600 0.162 0.000 0.985 7 E CA 0.972 57.423 56.400 0.085 0.000 0.801 7 E CB -0.109 29.643 29.700 0.087 0.000 0.750 7 E HN 0.507 nan 8.360 nan 0.000 0.452 8 L N 0.996 122.250 121.223 0.051 0.000 1.988 8 L HA -0.052 4.288 4.340 -0.000 0.000 0.207 8 L C 2.346 179.158 176.870 -0.097 0.000 1.071 8 L CA 2.144 56.888 54.840 -0.161 0.000 0.744 8 L CB -0.993 40.884 42.059 -0.304 0.000 0.893 8 L HN 0.176 nan 8.230 nan 0.000 0.433 9 A N 0.019 122.820 122.820 -0.031 0.000 1.883 9 A HA -0.398 3.922 4.320 -0.000 0.000 0.222 9 A C 2.488 180.083 177.584 0.018 0.000 1.339 9 A CA 3.326 55.379 52.037 0.026 0.000 0.692 9 A CB -1.704 17.332 19.000 0.061 0.000 0.845 9 A HN 0.683 nan 8.150 nan 0.000 0.467 10 A N -0.832 122.005 122.820 0.028 0.000 1.915 10 A HA -0.035 4.285 4.320 -0.000 0.000 0.220 10 A C 2.569 180.182 177.584 0.048 0.000 1.198 10 A CA 3.252 55.312 52.037 0.038 0.000 0.647 10 A CB -1.252 17.776 19.000 0.047 0.000 0.825 10 A HN 1.499 nan 8.150 nan 0.000 0.456 11 A N -1.131 121.720 122.820 0.053 0.000 1.898 11 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 11 A C 2.287 179.943 177.584 0.119 0.000 1.181 11 A CA 1.767 53.865 52.037 0.101 0.000 0.620 11 A CB -0.506 18.493 19.000 -0.003 0.000 0.819 11 A HN 0.548 nan 8.150 nan 0.000 0.442 12 M N -0.921 118.652 119.600 -0.046 0.000 2.067 12 M HA -0.177 4.303 4.480 -0.000 0.000 0.260 12 M C 2.333 178.600 176.300 -0.055 0.000 1.069 12 M CA 2.117 57.346 55.300 -0.118 0.000 1.117 12 M CB -0.358 32.150 32.600 -0.154 0.000 1.334 12 M HN 0.434 nan 8.290 nan 0.000 0.407 13 K N 0.911 121.304 120.400 -0.012 0.000 2.032 13 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 13 K C 1.896 178.486 176.600 -0.017 0.000 1.048 13 K CA 1.830 58.114 56.287 -0.004 0.000 0.927 13 K CB -0.135 32.376 32.500 0.018 0.000 0.712 13 K HN 0.362 nan 8.250 nan 0.000 0.441 14 R N -1.100 119.395 120.500 -0.009 0.000 2.357 14 R HA -0.086 4.254 4.340 -0.000 0.000 0.202 14 R C 0.622 176.802 176.300 -0.199 0.000 1.047 14 R CA 1.436 57.487 56.100 -0.083 0.000 1.034 14 R CB -0.286 29.962 30.300 -0.086 0.000 0.875 14 R HN 0.341 nan 8.270 nan 0.000 0.473 15 H N -0.719 118.281 119.070 -0.116 0.000 2.755 15 H HA 0.277 4.833 4.556 -0.000 0.000 0.273 15 H C 0.795 176.002 175.328 -0.203 0.000 1.055 15 H CA 0.595 56.548 56.048 -0.159 0.000 1.191 15 H CB 1.586 31.227 29.762 -0.203 0.000 1.536 15 H HN 0.492 nan 8.280 nan 0.000 0.529 16 G N 0.458 109.206 108.800 -0.088 0.000 2.144 16 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 16 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 16 G C 0.889 175.726 174.900 -0.104 0.000 0.988 16 G CA 0.277 45.330 45.100 -0.079 0.000 0.659 16 G HN 0.371 nan 8.290 nan 0.000 0.522 17 L N 0.276 121.350 121.223 -0.248 0.000 2.492 17 L HA 0.175 4.515 4.340 -0.000 0.000 0.223 17 L C 1.112 177.937 176.870 -0.074 0.000 1.132 17 L CA 0.215 54.774 54.840 -0.467 0.000 0.850 17 L CB 0.002 41.415 42.059 -1.077 0.000 0.966 17 L HN 0.208 nan 8.230 nan 0.000 0.454 18 D N 1.156 121.589 120.400 0.054 0.000 2.382 18 D HA -0.039 4.601 4.640 -0.000 0.000 0.259 18 D C 0.562 176.994 176.300 0.220 0.000 1.224 18 D CA 0.458 54.562 54.000 0.172 0.000 0.894 18 D CB 0.250 41.117 40.800 0.112 0.000 1.127 18 D HN 0.020 nan 8.370 nan 0.000 0.487 19 N N 2.233 121.106 118.700 0.289 0.000 2.800 19 N HA -0.300 4.440 4.740 -0.000 0.000 0.250 19 N C -0.734 174.911 175.510 0.225 0.000 1.078 19 N CA 0.369 53.546 53.050 0.211 0.000 0.804 19 N CB -1.862 36.695 38.487 0.118 0.000 1.135 19 N HN 0.523 nan 8.380 nan 0.000 0.565 20 Y N 2.142 122.598 120.300 0.259 0.000 2.526 20 Y HA 0.059 4.609 4.550 -0.000 0.000 0.330 20 Y C 1.404 177.518 175.900 0.357 0.000 1.156 20 Y CA 0.369 58.611 58.100 0.236 0.000 1.419 20 Y CB 0.507 39.043 38.460 0.126 0.000 1.250 20 Y HN 0.027 nan 8.280 nan 0.000 0.540 21 R N 3.632 123.940 120.500 -0.321 0.000 3.826 21 R HA -0.242 4.098 4.340 -0.000 0.000 0.295 21 R C 1.075 177.417 176.300 0.070 0.000 1.200 21 R CA 1.118 57.188 56.100 -0.050 0.000 0.818 21 R CB -2.194 28.246 30.300 0.233 0.000 1.216 21 R HN 1.395 nan 8.270 nan 0.000 0.513 22 G N -1.908 106.913 108.800 0.035 0.000 2.176 22 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.253 22 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.253 22 G C -0.221 174.595 174.900 -0.140 0.000 0.979 22 G CA 0.360 45.418 45.100 -0.069 0.000 0.641 22 G HN 0.352 nan 8.290 nan 0.000 0.530 23 Y N 1.883 122.248 120.300 0.108 0.000 2.350 23 Y HA 0.599 5.148 4.550 -0.000 0.000 0.340 23 Y C 1.104 177.126 175.900 0.203 0.000 1.006 23 Y CA -0.084 58.056 58.100 0.066 0.000 1.166 23 Y CB 1.381 39.730 38.460 -0.185 0.000 1.168 23 Y HN 0.279 nan 8.280 nan 0.000 0.502 24 S N 3.470 119.307 115.700 0.228 0.000 2.606 24 S HA 0.075 4.545 4.470 -0.000 0.000 0.257 24 S C 1.223 176.028 174.600 0.340 0.000 1.327 24 S CA -0.517 57.824 58.200 0.235 0.000 0.984 24 S CB 0.533 63.831 63.200 0.163 0.000 0.941 24 S HN 0.880 nan 8.310 nan 0.000 0.576 25 L N 1.681 123.098 121.223 0.323 0.000 2.023 25 L HA 0.108 4.448 4.340 -0.000 0.000 0.205 25 L C 2.654 179.713 176.870 0.316 0.000 1.073 25 L CA 1.786 56.847 54.840 0.370 0.000 0.745 25 L CB -1.612 40.590 42.059 0.238 0.000 0.900 25 L HN 1.033 nan 8.230 nan 0.000 0.435 26 G N 0.357 109.320 108.800 0.272 0.000 2.656 26 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.223 26 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.223 26 G C 1.332 176.382 174.900 0.251 0.000 1.130 26 G CA 1.237 46.526 45.100 0.316 0.000 0.758 26 G HN 0.412 nan 8.290 nan 0.000 0.608 27 N N 0.361 119.179 118.700 0.197 0.000 2.025 27 N HA -0.129 4.611 4.740 -0.000 0.000 0.194 27 N C 2.010 177.454 175.510 -0.109 0.000 1.044 27 N CA 1.545 54.666 53.050 0.119 0.000 0.851 27 N CB -0.513 37.954 38.487 -0.034 0.000 1.036 27 N HN 0.638 nan 8.380 nan 0.000 0.422 28 W N 1.359 122.627 121.300 -0.054 0.000 2.321 28 W HA -0.134 4.526 4.660 0.000 0.000 0.306 28 W C 2.405 178.813 176.519 -0.185 0.000 1.217 28 W CA 0.413 57.630 57.345 -0.214 0.000 1.257 28 W CB -0.803 28.551 29.460 -0.177 0.000 1.145 28 W HN -0.146 nan 8.180 nan 0.000 0.509 29 V N -0.351 119.646 119.914 0.138 0.000 2.244 29 V HA -0.342 3.778 4.120 -0.000 0.000 0.244 29 V C 2.212 178.199 176.094 -0.179 0.000 1.042 29 V CA 1.779 64.133 62.300 0.090 0.000 1.006 29 V CB -1.455 30.498 31.823 0.218 0.000 0.641 29 V HN 0.441 nan 8.190 nan 0.000 0.446 30 c N 0.617 118.961 118.600 -0.426 0.000 2.403 30 c HA -0.195 4.375 4.570 -0.000 0.000 0.279 30 c C 3.035 176.891 174.090 -0.389 0.000 1.269 30 c CA 1.002 56.791 56.329 -0.899 0.000 1.774 30 c CB -1.329 40.806 42.510 -0.624 0.000 1.993 30 c HN 0.591 nan 8.230 nan 0.000 0.496 31 A N 0.296 123.009 122.820 -0.178 0.000 1.877 31 A HA 0.137 4.457 4.320 -0.000 0.000 0.216 31 A C 2.522 179.948 177.584 -0.262 0.000 1.186 31 A CA 2.187 54.139 52.037 -0.142 0.000 0.620 31 A CB -1.258 17.515 19.000 -0.378 0.000 0.822 31 A HN 0.896 nan 8.150 nan 0.000 0.443 32 A N -0.370 122.265 122.820 -0.309 0.000 1.972 32 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 32 A C 2.059 179.281 177.584 -0.602 0.000 1.169 32 A CA 2.317 54.169 52.037 -0.309 0.000 0.635 32 A CB -0.355 18.572 19.000 -0.122 0.000 0.810 32 A HN 0.406 nan 8.150 nan 0.000 0.446 33 K N -0.416 119.416 120.400 -0.947 0.000 2.057 33 K HA -0.047 4.273 4.320 -0.000 0.000 0.206 33 K C 1.200 177.113 176.600 -1.145 0.000 1.050 33 K CA 1.615 57.013 56.287 -1.482 0.000 0.935 33 K CB -0.645 30.804 32.500 -1.752 0.000 0.715 33 K HN 0.398 nan 8.250 nan 0.000 0.439 34 F N 0.992 120.702 119.950 -0.400 0.000 2.473 34 F HA 0.167 4.694 4.527 -0.000 0.000 0.294 34 F C 2.080 177.796 175.800 -0.140 0.000 1.103 34 F CA 0.358 58.223 58.000 -0.224 0.000 1.442 34 F CB -0.098 38.793 39.000 -0.182 0.000 1.097 34 F HN -0.016 nan 8.300 nan 0.000 0.547 35 E N 0.375 120.564 120.200 -0.019 0.000 1.999 35 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 35 E C 1.940 178.514 176.600 -0.043 0.000 0.995 35 E CA 1.909 58.315 56.400 0.009 0.000 0.825 35 E CB -0.831 28.868 29.700 -0.002 0.000 0.777 35 E HN 0.324 nan 8.360 nan 0.000 0.459 36 S N -0.233 115.396 115.700 -0.120 0.000 2.730 36 S HA 0.158 4.628 4.470 -0.000 0.000 0.244 36 S C 0.264 174.769 174.600 -0.159 0.000 1.022 36 S CA 0.082 58.225 58.200 -0.095 0.000 1.014 36 S CB 0.052 63.228 63.200 -0.039 0.000 0.963 36 S HN 0.180 nan 8.310 nan 0.000 0.540 37 N N 1.500 120.003 118.700 -0.328 0.000 2.727 37 N HA -0.235 4.505 4.740 -0.000 0.000 0.249 37 N C -0.509 174.852 175.510 -0.248 0.000 1.048 37 N CA 0.722 53.532 53.050 -0.401 0.000 0.714 37 N CB -2.488 35.891 38.487 -0.181 0.000 0.959 37 N HN 0.580 nan 8.380 nan 0.000 0.544 38 F N -3.694 116.219 119.950 -0.061 0.000 3.105 38 F HA -0.315 4.212 4.527 -0.000 0.000 0.280 38 F C 0.910 176.757 175.800 0.079 0.000 0.894 38 F CA 0.744 58.749 58.000 0.009 0.000 0.992 38 F CB -1.915 37.124 39.000 0.065 0.000 1.047 38 F HN 0.384 nan 8.300 nan 0.000 0.607 39 N N 0.992 119.779 118.700 0.145 0.000 2.414 39 N HA 0.202 4.942 4.740 -0.000 0.000 0.256 39 N C 1.224 176.813 175.510 0.131 0.000 1.029 39 N CA 0.570 53.701 53.050 0.135 0.000 0.948 39 N CB 1.290 39.821 38.487 0.074 0.000 1.102 39 N HN 0.241 nan 8.380 nan 0.000 0.496 40 T N 0.496 115.152 114.554 0.170 0.000 2.951 40 T HA -0.056 4.294 4.350 -0.000 0.000 0.268 40 T C 0.885 175.652 174.700 0.112 0.000 1.073 40 T CA 0.966 63.158 62.100 0.153 0.000 1.134 40 T CB 0.072 69.064 68.868 0.208 0.000 0.884 40 T HN 0.421 nan 8.240 nan 0.000 0.479 41 Q N 1.054 120.910 119.800 0.094 0.000 2.222 41 Q HA 0.520 4.860 4.340 -0.000 0.000 0.206 41 Q C 0.575 176.616 176.000 0.067 0.000 0.877 41 Q CA -0.095 55.757 55.803 0.082 0.000 0.958 41 Q CB 0.201 28.978 28.738 0.066 0.000 1.075 41 Q HN 0.719 nan 8.270 nan 0.000 0.483 42 A N 1.553 124.408 122.820 0.058 0.000 2.351 42 A HA 0.543 4.863 4.320 -0.000 0.000 0.257 42 A C 0.324 177.904 177.584 -0.005 0.000 1.087 42 A CA 0.081 52.133 52.037 0.025 0.000 0.798 42 A CB 0.423 19.435 19.000 0.019 0.000 1.033 42 A HN 0.244 nan 8.150 nan 0.000 0.488 43 T N -0.661 113.862 114.554 -0.053 0.000 2.982 43 T HA 0.557 4.907 4.350 -0.000 0.000 0.321 43 T C -0.947 173.680 174.700 -0.122 0.000 1.229 43 T CA -0.831 61.171 62.100 -0.163 0.000 1.044 43 T CB 1.174 69.904 68.868 -0.229 0.000 1.184 43 T HN 0.896 nan 8.240 nan 0.000 0.477 44 N N 0.543 119.159 118.700 -0.140 0.000 2.238 44 N HA 0.671 5.411 4.740 -0.000 0.000 0.302 44 N C -1.129 174.320 175.510 -0.101 0.000 1.072 44 N CA -0.873 52.129 53.050 -0.081 0.000 0.792 44 N CB 1.648 40.111 38.487 -0.040 0.000 1.425 44 N HN 0.522 nan 8.380 nan 0.000 0.478 45 R N 1.541 122.000 120.500 -0.069 0.000 2.474 45 R HA 0.460 4.800 4.340 -0.000 0.000 0.295 45 R C -0.343 175.937 176.300 -0.033 0.000 0.980 45 R CA -0.466 55.599 56.100 -0.059 0.000 0.934 45 R CB 0.918 31.192 30.300 -0.044 0.000 1.101 45 R HN 0.693 nan 8.270 nan 0.000 0.469 46 N N -1.192 117.493 118.700 -0.025 0.000 2.752 46 N HA 0.352 5.092 4.740 -0.000 0.000 0.316 46 N C -0.383 175.122 175.510 -0.009 0.000 1.343 46 N CA -0.577 52.468 53.050 -0.010 0.000 0.875 46 N CB 0.887 39.374 38.487 -0.001 0.000 1.120 46 N HN 0.626 nan 8.380 nan 0.000 0.562 47 T N -2.332 112.219 114.554 -0.004 0.000 3.533 47 T HA 0.288 4.638 4.350 -0.000 0.000 0.275 47 T C -0.880 173.815 174.700 -0.007 0.000 1.000 47 T CA -0.560 61.537 62.100 -0.005 0.000 1.015 47 T CB -0.435 68.432 68.868 -0.002 0.000 1.153 47 T HN 0.610 nan 8.240 nan 0.000 0.504 48 D N -0.819 119.573 120.400 -0.013 0.000 2.480 48 D HA 0.228 4.867 4.640 -0.000 0.000 0.276 48 D C 1.444 177.722 176.300 -0.035 0.000 1.294 48 D CA 0.288 54.275 54.000 -0.021 0.000 0.829 48 D CB -0.234 40.556 40.800 -0.016 0.000 1.242 48 D HN 0.602 nan 8.370 nan 0.000 0.513 49 G N 0.771 109.554 108.800 -0.028 0.000 2.213 49 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.226 49 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.226 49 G C 0.320 175.204 174.900 -0.026 0.000 0.992 49 G CA 0.244 45.325 45.100 -0.031 0.000 0.632 49 G HN 0.849 nan 8.290 nan 0.000 0.511 50 S N 0.142 115.827 115.700 -0.025 0.000 2.617 50 S HA 0.779 5.249 4.470 -0.000 0.000 0.283 50 S C -0.121 174.476 174.600 -0.006 0.000 1.189 50 S CA 0.234 58.431 58.200 -0.006 0.000 1.036 50 S CB 2.288 65.483 63.200 -0.008 0.000 1.014 50 S HN 0.529 nan 8.310 nan 0.000 0.522 51 T N 1.924 116.483 114.554 0.009 0.000 2.888 51 T HA 0.526 4.876 4.350 -0.000 0.000 0.284 51 T C -1.215 173.366 174.700 -0.198 0.000 1.017 51 T CA -0.696 61.317 62.100 -0.146 0.000 1.022 51 T CB 1.159 69.872 68.868 -0.260 0.000 1.013 51 T HN 0.611 nan 8.240 nan 0.000 0.465 52 D N 0.940 121.174 120.400 -0.276 0.000 2.185 52 D HA 0.456 5.096 4.640 -0.000 0.000 0.247 52 D C -0.963 175.130 176.300 -0.346 0.000 1.027 52 D CA -0.128 53.794 54.000 -0.129 0.000 0.861 52 D CB 0.981 41.774 40.800 -0.012 0.000 1.202 52 D HN 0.400 nan 8.370 nan 0.000 0.453 53 Y N 0.350 120.700 120.300 0.084 0.000 2.429 53 Y HA 0.526 5.076 4.550 -0.000 0.000 0.342 53 Y C 1.213 177.154 175.900 0.069 0.000 1.004 53 Y CA -0.339 57.803 58.100 0.070 0.000 1.075 53 Y CB 2.000 40.501 38.460 0.068 0.000 1.214 53 Y HN 0.629 nan 8.280 nan 0.000 0.455 54 G N 1.953 110.866 108.800 0.190 0.000 2.697 54 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.240 54 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.240 54 G C 0.760 175.708 174.900 0.081 0.000 1.346 54 G CA 0.111 45.288 45.100 0.129 0.000 0.887 54 G HN 0.888 nan 8.290 nan 0.000 0.569 55 I N -0.472 120.127 120.570 0.048 0.000 2.315 55 I HA -0.068 4.102 4.170 -0.000 0.000 0.251 55 I C 2.201 178.298 176.117 -0.034 0.000 1.125 55 I CA 1.905 63.205 61.300 -0.000 0.000 1.392 55 I CB -0.110 37.864 38.000 -0.044 0.000 1.065 55 I HN 0.393 nan 8.210 nan 0.000 0.424 56 L N 0.045 121.269 121.223 0.002 0.000 2.693 56 L HA 0.181 4.521 4.340 -0.000 0.000 0.235 56 L C 0.154 177.192 176.870 0.280 0.000 1.127 56 L CA -0.094 54.765 54.840 0.031 0.000 0.914 56 L CB 0.225 42.264 42.059 -0.032 0.000 1.193 56 L HN 0.195 nan 8.230 nan 0.000 0.502 57 Q N 1.066 120.982 119.800 0.193 0.000 2.453 57 Q HA -0.188 4.152 4.340 -0.000 0.000 0.330 57 Q C -0.219 175.923 176.000 0.236 0.000 1.417 57 Q CA 0.934 56.851 55.803 0.190 0.000 0.902 57 Q CB -1.700 27.138 28.738 0.166 0.000 1.154 57 Q HN 0.478 nan 8.270 nan 0.000 0.395 58 I N 0.894 121.613 120.570 0.248 0.000 2.529 58 I HA 0.096 4.266 4.170 -0.000 0.000 0.284 58 I C 1.231 177.536 176.117 0.314 0.000 1.082 58 I CA 0.005 61.444 61.300 0.232 0.000 1.406 58 I CB 0.643 38.759 38.000 0.194 0.000 1.405 58 I HN 0.166 nan 8.210 nan 0.000 0.548 59 N N 2.984 121.915 118.700 0.385 0.000 2.492 59 N HA 0.123 4.863 4.740 -0.000 0.000 0.289 59 N C 0.635 176.356 175.510 0.351 0.000 1.133 59 N CA -0.211 53.050 53.050 0.351 0.000 0.961 59 N CB 1.599 40.275 38.487 0.314 0.000 1.186 59 N HN 0.666 nan 8.380 nan 0.000 0.493 60 S N 2.053 117.894 115.700 0.234 0.000 2.548 60 S HA 0.045 4.515 4.470 -0.000 0.000 0.215 60 S C 1.619 176.203 174.600 -0.028 0.000 0.976 60 S CA -0.095 58.200 58.200 0.158 0.000 0.908 60 S CB 0.280 63.618 63.200 0.229 0.000 0.781 60 S HN 0.637 nan 8.310 nan 0.000 0.519 61 R N 0.406 120.811 120.500 -0.158 0.000 2.056 61 R HA 0.082 4.422 4.340 -0.000 0.000 0.227 61 R C 1.671 177.578 176.300 -0.655 0.000 1.149 61 R CA 1.631 57.424 56.100 -0.513 0.000 0.937 61 R CB -0.256 29.580 30.300 -0.774 0.000 0.835 61 R HN 0.560 nan 8.270 nan 0.000 0.430 62 W N -1.376 119.727 121.300 -0.328 0.000 2.526 62 W HA 0.056 4.716 4.660 -0.000 0.000 0.294 62 W C 1.835 177.940 176.519 -0.691 0.000 1.181 62 W CA -0.304 56.622 57.345 -0.698 0.000 1.373 62 W CB -0.234 28.487 29.460 -1.231 0.000 1.112 62 W HN 0.151 nan 8.180 nan 0.000 0.545 63 W N -0.425 121.013 121.300 0.230 0.000 2.580 63 W HA 0.104 4.764 4.660 -0.000 0.000 0.287 63 W C 1.271 177.835 176.519 0.075 0.000 1.175 63 W CA 0.434 57.859 57.345 0.133 0.000 1.409 63 W CB -0.729 28.802 29.460 0.119 0.000 1.101 63 W HN -0.278 nan 8.180 nan 0.000 0.558 64 c N -0.574 118.172 118.600 0.242 0.000 3.119 64 c HA 0.717 5.287 4.570 -0.000 0.000 0.359 64 c C -0.564 173.541 174.090 0.024 0.000 1.486 64 c CA -1.164 55.229 56.329 0.106 0.000 1.556 64 c CB 0.870 43.414 42.510 0.057 0.000 2.063 64 c HN 0.254 nan 8.230 nan 0.000 0.454 65 N N 0.335 119.016 118.700 -0.032 0.000 2.448 65 N HA 0.462 5.202 4.740 -0.000 0.000 0.279 65 N C -0.597 174.864 175.510 -0.081 0.000 1.025 65 N CA -0.140 52.882 53.050 -0.046 0.000 0.898 65 N CB 1.234 39.700 38.487 -0.035 0.000 1.303 65 N HN 0.846 nan 8.380 nan 0.000 0.495 66 D N 2.306 122.672 120.400 -0.057 0.000 2.503 66 D HA 0.204 4.844 4.640 -0.000 0.000 0.218 66 D C 0.917 177.209 176.300 -0.013 0.000 1.183 66 D CA 0.115 54.083 54.000 -0.054 0.000 0.827 66 D CB -0.370 40.431 40.800 0.000 0.000 1.034 66 D HN 0.752 nan 8.370 nan 0.000 0.510 67 G N 1.973 110.759 108.800 -0.023 0.000 2.198 67 G HA2 -0.357 3.602 3.960 -0.000 0.000 0.260 67 G HA3 -0.357 3.602 3.960 -0.000 0.000 0.260 67 G C 0.649 175.540 174.900 -0.014 0.000 1.025 67 G CA 0.616 45.704 45.100 -0.021 0.000 0.769 67 G HN 0.650 nan 8.290 nan 0.000 0.507 68 R N -2.110 118.383 120.500 -0.010 0.000 2.478 68 R HA 0.304 4.644 4.340 -0.000 0.000 0.377 68 R C -0.012 176.276 176.300 -0.020 0.000 0.853 68 R CA 0.351 56.445 56.100 -0.009 0.000 1.113 68 R CB -0.575 29.729 30.300 0.007 0.000 1.725 68 R HN 0.181 nan 8.270 nan 0.000 0.524 69 T N 4.141 118.674 114.554 -0.036 0.000 2.753 69 T HA 0.412 4.761 4.350 -0.000 0.000 0.297 69 T C -2.461 172.173 174.700 -0.110 0.000 0.981 69 T CA -1.565 60.495 62.100 -0.068 0.000 0.956 69 T CB 1.564 70.389 68.868 -0.072 0.000 0.936 69 T HN 0.041 nan 8.240 nan 0.000 0.463 70 P HA 0.120 nan 4.420 nan 0.000 0.266 70 P C 1.051 178.228 177.300 -0.204 0.000 1.193 70 P CA 0.453 63.478 63.100 -0.125 0.000 0.770 70 P CB 0.282 31.923 31.700 -0.099 0.000 0.836 71 G N 1.182 109.855 108.800 -0.212 0.000 2.166 71 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 71 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 71 G C 0.413 175.043 174.900 -0.451 0.000 0.986 71 G CA 0.445 45.361 45.100 -0.308 0.000 0.683 71 G HN 0.905 nan 8.290 nan 0.000 0.527 72 S N -0.672 114.828 115.700 -0.335 0.000 2.629 72 S HA 0.317 4.787 4.470 -0.000 0.000 0.302 72 S C 1.490 175.949 174.600 -0.234 0.000 1.244 72 S CA 0.821 58.842 58.200 -0.297 0.000 1.098 72 S CB 0.696 63.795 63.200 -0.169 0.000 0.858 72 S HN 0.486 nan 8.310 nan 0.000 0.502 73 R N 3.985 124.340 120.500 -0.242 0.000 2.225 73 R HA 0.260 4.600 4.340 -0.000 0.000 0.194 73 R C 0.700 176.987 176.300 -0.022 0.000 0.957 73 R CA 0.717 56.776 56.100 -0.068 0.000 1.042 73 R CB -0.309 30.067 30.300 0.126 0.000 1.004 73 R HN 0.986 nan 8.270 nan 0.000 0.509 74 N N 0.615 119.296 118.700 -0.031 0.000 2.671 74 N HA -0.208 4.532 4.740 -0.000 0.000 0.261 74 N C 0.100 175.650 175.510 0.067 0.000 1.053 74 N CA -0.140 52.923 53.050 0.023 0.000 0.732 74 N CB -0.554 37.937 38.487 0.007 0.000 0.887 74 N HN 0.242 nan 8.380 nan 0.000 0.546 75 L N -0.558 120.715 121.223 0.084 0.000 2.191 75 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 75 L C 2.056 179.066 176.870 0.234 0.000 1.103 75 L CA 1.098 56.018 54.840 0.132 0.000 0.769 75 L CB -0.118 41.927 42.059 -0.024 0.000 0.908 75 L HN 0.610 nan 8.230 nan 0.000 0.438 76 c N -0.821 117.945 118.600 0.277 0.000 2.696 76 c HA 0.078 4.648 4.570 -0.000 0.000 0.264 76 c C 1.169 175.331 174.090 0.120 0.000 1.288 76 c CA -0.738 55.720 56.329 0.215 0.000 1.717 76 c CB -1.509 41.139 42.510 0.229 0.000 1.893 76 c HN 0.599 nan 8.230 nan 0.000 0.577 77 N N 1.100 119.859 118.700 0.098 0.000 2.601 77 N HA -0.238 4.502 4.740 -0.000 0.000 0.298 77 N C -1.042 174.493 175.510 0.042 0.000 1.227 77 N CA 0.812 53.896 53.050 0.056 0.000 0.732 77 N CB -0.557 37.958 38.487 0.046 0.000 0.964 77 N HN 0.594 nan 8.380 nan 0.000 0.549 78 I N 3.442 124.032 120.570 0.032 0.000 2.728 78 I HA 0.213 4.383 4.170 -0.000 0.000 0.286 78 I C -2.536 173.574 176.117 -0.011 0.000 1.623 78 I CA -1.024 60.283 61.300 0.012 0.000 1.048 78 I CB 2.070 40.083 38.000 0.022 0.000 1.474 78 I HN 0.088 nan 8.210 nan 0.000 0.439 79 P HA 0.170 nan 4.420 nan 0.000 0.276 79 P C 0.712 177.926 177.300 -0.143 0.000 1.235 79 P CA -0.011 63.041 63.100 -0.079 0.000 0.772 79 P CB 1.157 32.817 31.700 -0.066 0.000 0.871 80 c N 2.246 120.688 118.600 -0.264 0.000 2.403 80 c HA -0.144 4.425 4.570 -0.000 0.000 0.277 80 c C 2.880 176.677 174.090 -0.489 0.000 1.248 80 c CA 1.973 57.984 56.329 -0.530 0.000 1.762 80 c CB -1.901 39.905 42.510 -1.174 0.000 2.014 80 c HN 0.717 nan 8.230 nan 0.000 0.486 81 S N 1.283 116.778 115.700 -0.341 0.000 2.537 81 S HA -0.007 4.463 4.470 -0.000 0.000 0.240 81 S C 1.655 176.206 174.600 -0.081 0.000 0.981 81 S CA 1.159 59.261 58.200 -0.163 0.000 0.948 81 S CB -0.350 62.798 63.200 -0.086 0.000 0.759 81 S HN 0.664 nan 8.310 nan 0.000 0.531 82 A N 1.520 124.288 122.820 -0.086 0.000 2.021 82 A HA 0.393 4.713 4.320 -0.000 0.000 0.216 82 A C 1.976 179.552 177.584 -0.014 0.000 1.163 82 A CA 0.393 52.409 52.037 -0.035 0.000 0.676 82 A CB -0.512 18.469 19.000 -0.032 0.000 0.818 82 A HN 0.546 nan 8.150 nan 0.000 0.453 83 L N -0.806 120.405 121.223 -0.021 0.000 2.622 83 L HA 0.054 4.394 4.340 -0.000 0.000 0.233 83 L C 1.111 178.025 176.870 0.074 0.000 1.156 83 L CA 0.222 55.079 54.840 0.028 0.000 0.866 83 L CB 0.005 42.092 42.059 0.046 0.000 0.980 83 L HN 0.286 nan 8.230 nan 0.000 0.448 84 L N -1.659 119.605 121.223 0.068 0.000 3.122 84 L HA 0.245 4.584 4.340 -0.000 0.000 0.274 84 L C 0.871 177.788 176.870 0.079 0.000 1.222 84 L CA 0.263 55.167 54.840 0.107 0.000 1.028 84 L CB 0.533 42.680 42.059 0.146 0.000 1.386 84 L HN -0.016 nan 8.230 nan 0.000 0.578 85 S N -1.827 113.910 115.700 0.060 0.000 2.655 85 S HA 0.218 4.688 4.470 -0.000 0.000 0.265 85 S C 1.319 175.968 174.600 0.081 0.000 1.240 85 S CA 0.020 58.253 58.200 0.055 0.000 0.986 85 S CB 1.215 64.437 63.200 0.037 0.000 0.985 85 S HN 0.238 nan 8.310 nan 0.000 0.562 86 S N 0.703 116.448 115.700 0.075 0.000 2.548 86 S HA 0.138 4.608 4.470 -0.000 0.000 0.215 86 S C -0.185 174.506 174.600 0.152 0.000 0.976 86 S CA -0.143 58.120 58.200 0.104 0.000 0.908 86 S CB -0.157 63.060 63.200 0.029 0.000 0.781 86 S HN 0.749 nan 8.310 nan 0.000 0.519 87 D N 1.658 122.118 120.400 0.100 0.000 2.280 87 D HA 0.188 4.828 4.640 -0.000 0.000 0.236 87 D C 0.854 177.171 176.300 0.028 0.000 1.082 87 D CA -0.676 53.376 54.000 0.087 0.000 0.834 87 D CB 0.615 41.452 40.800 0.061 0.000 1.100 87 D HN 0.273 nan 8.370 nan 0.000 0.486 88 I N 0.931 121.476 120.570 -0.041 0.000 3.680 88 I HA 0.051 4.221 4.170 -0.000 0.000 0.306 88 I C 0.943 176.877 176.117 -0.305 0.000 1.260 88 I CA -0.121 61.060 61.300 -0.199 0.000 1.201 88 I CB -0.282 37.507 38.000 -0.351 0.000 1.009 88 I HN 0.116 nan 8.210 nan 0.000 0.467 89 T N 1.502 115.927 114.554 -0.216 0.000 2.708 89 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 89 T C 2.193 176.828 174.700 -0.108 0.000 1.037 89 T CA 1.775 63.780 62.100 -0.157 0.000 1.146 89 T CB -0.236 68.659 68.868 0.044 0.000 0.865 89 T HN 0.627 nan 8.240 nan 0.000 0.435 90 A N 1.665 124.445 122.820 -0.066 0.000 1.908 90 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 90 A C 2.585 180.136 177.584 -0.056 0.000 1.181 90 A CA 2.052 54.063 52.037 -0.043 0.000 0.627 90 A CB -0.842 18.146 19.000 -0.019 0.000 0.818 90 A HN 0.483 nan 8.150 nan 0.000 0.445 91 S N -0.493 115.163 115.700 -0.074 0.000 2.402 91 S HA -0.073 4.397 4.470 -0.000 0.000 0.229 91 S C 1.807 176.329 174.600 -0.131 0.000 1.021 91 S CA 1.280 59.439 58.200 -0.068 0.000 0.974 91 S CB -0.347 62.809 63.200 -0.073 0.000 0.800 91 S HN 0.334 nan 8.310 nan 0.000 0.484 92 V N 3.068 122.853 119.914 -0.215 0.000 2.302 92 V HA -0.149 3.971 4.120 -0.000 0.000 0.243 92 V C 1.764 177.704 176.094 -0.258 0.000 1.036 92 V CA 1.625 63.740 62.300 -0.308 0.000 1.020 92 V CB -1.028 30.545 31.823 -0.417 0.000 0.657 92 V HN 0.504 nan 8.190 nan 0.000 0.453 93 N N -0.798 117.798 118.700 -0.173 0.000 2.348 93 N HA -0.221 4.519 4.740 -0.000 0.000 0.185 93 N C 1.756 177.203 175.510 -0.104 0.000 1.019 93 N CA 1.376 54.346 53.050 -0.133 0.000 0.880 93 N CB -0.254 38.193 38.487 -0.066 0.000 0.965 93 N HN 0.541 nan 8.380 nan 0.000 0.437 94 c N 0.389 118.937 118.600 -0.088 0.000 2.568 94 c HA 0.301 4.871 4.570 -0.000 0.000 0.284 94 c C 2.896 176.920 174.090 -0.110 0.000 1.338 94 c CA 0.546 56.840 56.329 -0.059 0.000 1.724 94 c CB -1.051 41.453 42.510 -0.009 0.000 2.131 94 c HN 0.465 nan 8.230 nan 0.000 0.513 95 A N 1.206 123.989 122.820 -0.063 0.000 1.909 95 A HA -0.325 3.995 4.320 -0.000 0.000 0.221 95 A C 2.133 179.729 177.584 0.020 0.000 1.223 95 A CA 2.527 54.614 52.037 0.084 0.000 0.658 95 A CB -0.925 18.064 19.000 -0.019 0.000 0.831 95 A HN 0.777 nan 8.150 nan 0.000 0.462 96 K N -0.828 119.460 120.400 -0.186 0.000 2.127 96 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 96 K C 2.139 178.754 176.600 0.026 0.000 1.047 96 K CA 2.008 58.163 56.287 -0.219 0.000 0.927 96 K CB -0.179 32.037 32.500 -0.474 0.000 0.716 96 K HN 0.498 nan 8.250 nan 0.000 0.450 97 K N 0.381 120.763 120.400 -0.030 0.000 2.116 97 K HA 0.001 4.321 4.320 -0.000 0.000 0.203 97 K C 1.963 178.460 176.600 -0.173 0.000 1.052 97 K CA 0.717 56.997 56.287 -0.011 0.000 0.952 97 K CB 0.077 32.599 32.500 0.036 0.000 0.729 97 K HN 0.036 nan 8.250 nan 0.000 0.446 98 I N 0.556 120.888 120.570 -0.397 0.000 2.133 98 I HA -0.279 3.891 4.170 -0.000 0.000 0.238 98 I C 2.129 178.101 176.117 -0.241 0.000 1.074 98 I CA 1.096 62.002 61.300 -0.657 0.000 1.342 98 I CB -0.517 36.853 38.000 -1.049 0.000 1.053 98 I HN -0.048 nan 8.210 nan 0.000 0.404 99 V N -1.813 118.120 119.914 0.032 0.000 2.392 99 V HA -0.235 3.885 4.120 -0.000 0.000 0.249 99 V C 2.141 178.298 176.094 0.106 0.000 1.059 99 V CA 2.108 64.463 62.300 0.092 0.000 1.051 99 V CB -1.417 30.560 31.823 0.256 0.000 0.658 99 V HN 0.373 nan 8.190 nan 0.000 0.455 100 S N 0.307 116.098 115.700 0.153 0.000 2.595 100 S HA -0.097 4.373 4.470 -0.000 0.000 0.235 100 S C 1.372 176.021 174.600 0.082 0.000 0.974 100 S CA 1.257 59.532 58.200 0.125 0.000 0.942 100 S CB -0.515 62.783 63.200 0.163 0.000 0.766 100 S HN 0.787 nan 8.310 nan 0.000 0.536 101 D N 0.671 121.109 120.400 0.063 0.000 2.340 101 D HA 0.206 4.846 4.640 -0.000 0.000 0.220 101 D C 1.235 177.557 176.300 0.036 0.000 1.039 101 D CA 0.700 54.746 54.000 0.077 0.000 0.866 101 D CB -0.075 40.821 40.800 0.161 0.000 0.913 101 D HN 0.387 nan 8.370 nan 0.000 0.523 102 G N 0.631 109.447 108.800 0.025 0.000 2.148 102 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.157 102 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.157 102 G C 0.535 175.441 174.900 0.010 0.000 1.012 102 G CA 0.090 45.201 45.100 0.017 0.000 0.677 102 G HN 0.305 nan 8.290 nan 0.000 0.506 103 N N -0.247 118.453 118.700 0.001 0.000 2.110 103 N HA 0.427 5.167 4.740 -0.000 0.000 0.230 103 N C 1.365 176.862 175.510 -0.022 0.000 1.353 103 N CA 1.625 54.670 53.050 -0.007 0.000 0.807 103 N CB 0.309 38.777 38.487 -0.032 0.000 1.244 103 N HN 1.581 nan 8.380 nan 0.000 0.504 104 G N 1.567 110.358 108.800 -0.014 0.000 2.578 104 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.284 104 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.284 104 G C 0.789 175.483 174.900 -0.342 0.000 1.283 104 G CA 0.424 45.472 45.100 -0.087 0.000 0.944 104 G HN 0.251 nan 8.290 nan 0.000 0.558 105 M N 1.356 120.490 119.600 -0.776 0.000 2.682 105 M HA 0.035 4.515 4.480 -0.000 0.000 0.235 105 M C 1.672 177.766 176.300 -0.343 0.000 1.114 105 M CA 0.393 55.170 55.300 -0.872 0.000 1.053 105 M CB -0.423 30.881 32.600 -2.161 0.000 1.599 105 M HN 0.428 nan 8.290 nan 0.000 0.520 106 N N 1.261 119.896 118.700 -0.109 0.000 2.609 106 N HA -0.033 4.707 4.740 -0.000 0.000 0.190 106 N C 1.602 177.119 175.510 0.011 0.000 1.157 106 N CA 0.727 53.851 53.050 0.123 0.000 0.918 106 N CB 0.004 38.558 38.487 0.112 0.000 0.978 106 N HN 0.399 nan 8.380 nan 0.000 0.448 107 A N 0.015 122.721 122.820 -0.190 0.000 1.969 107 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 107 A C 0.652 177.949 177.584 -0.478 0.000 1.169 107 A CA 0.488 52.242 52.037 -0.471 0.000 0.635 107 A CB -0.155 18.237 19.000 -1.013 0.000 0.810 107 A HN 0.259 nan 8.150 nan 0.000 0.445 108 W N 0.300 121.590 121.300 -0.016 0.000 2.317 108 W HA 0.394 5.054 4.660 -0.000 0.000 0.327 108 W C 0.600 177.189 176.519 0.116 0.000 1.036 108 W CA -0.925 56.443 57.345 0.038 0.000 1.419 108 W CB 0.955 30.415 29.460 -0.001 0.000 1.253 108 W HN -0.022 nan 8.180 nan 0.000 0.392 109 V N 3.594 123.643 119.914 0.225 0.000 2.568 109 V HA -0.295 3.825 4.120 -0.000 0.000 0.253 109 V C 1.991 178.171 176.094 0.143 0.000 1.072 109 V CA 2.685 65.076 62.300 0.150 0.000 1.084 109 V CB -0.578 31.301 31.823 0.092 0.000 0.676 109 V HN 0.644 nan 8.190 nan 0.000 0.469 110 A N -1.800 121.135 122.820 0.192 0.000 1.997 110 A HA -0.087 4.232 4.320 -0.000 0.000 0.212 110 A C 1.791 179.429 177.584 0.089 0.000 1.178 110 A CA 0.700 52.804 52.037 0.111 0.000 0.698 110 A CB -0.624 18.467 19.000 0.151 0.000 0.842 110 A HN 0.650 nan 8.150 nan 0.000 0.458 111 W N 1.220 122.543 121.300 0.039 0.000 2.311 111 W HA -0.249 4.411 4.660 -0.000 0.000 0.326 111 W C 2.294 178.789 176.519 -0.041 0.000 1.239 111 W CA 2.407 59.736 57.345 -0.027 0.000 1.258 111 W CB -0.432 29.013 29.460 -0.026 0.000 1.165 111 W HN 0.251 nan 8.180 nan 0.000 0.466 112 R N -0.019 120.562 120.500 0.136 0.000 2.119 112 R HA -0.244 4.096 4.340 -0.000 0.000 0.246 112 R C 2.053 178.214 176.300 -0.232 0.000 1.146 112 R CA 1.931 57.984 56.100 -0.079 0.000 0.962 112 R CB -0.755 29.643 30.300 0.164 0.000 0.863 112 R HN 0.295 nan 8.270 nan 0.000 0.442 113 N N -0.525 118.071 118.700 -0.174 0.000 2.416 113 N HA -0.028 4.712 4.740 -0.000 0.000 0.177 113 N C 0.905 176.227 175.510 -0.314 0.000 1.036 113 N CA 0.680 53.609 53.050 -0.201 0.000 0.901 113 N CB 0.403 38.806 38.487 -0.140 0.000 0.976 113 N HN 0.161 nan 8.380 nan 0.000 0.444 114 R N -1.367 118.868 120.500 -0.442 0.000 2.517 114 R HA 0.284 4.624 4.340 -0.000 0.000 0.265 114 R C 1.038 177.038 176.300 -0.500 0.000 0.921 114 R CA 0.114 55.842 56.100 -0.621 0.000 1.054 114 R CB 0.044 29.548 30.300 -1.327 0.000 1.340 114 R HN 0.195 nan 8.270 nan 0.000 0.551 115 c N 0.064 118.325 118.600 -0.565 0.000 3.054 115 c HA 0.286 4.856 4.570 -0.000 0.000 0.527 115 c C 1.103 174.720 174.090 -0.789 0.000 1.347 115 c CA -0.646 55.345 56.329 -0.564 0.000 2.453 115 c CB 0.494 42.678 42.510 -0.543 0.000 3.406 115 c HN 0.184 nan 8.230 nan 0.000 0.562 116 K N 1.493 121.128 120.400 -1.276 0.000 2.472 116 K HA 0.389 4.709 4.320 -0.000 0.000 0.280 116 K C 1.102 177.451 176.600 -0.418 0.000 1.028 116 K CA 1.504 57.218 56.287 -0.955 0.000 1.045 116 K CB -0.072 31.906 32.500 -0.871 0.000 0.902 116 K HN 0.610 nan 8.250 nan 0.000 0.478 117 G N 2.521 111.186 108.800 -0.224 0.000 3.102 117 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.200 117 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.200 117 G C 0.207 175.068 174.900 -0.064 0.000 1.685 117 G CA -0.109 44.919 45.100 -0.121 0.000 1.299 117 G HN 0.715 nan 8.290 nan 0.000 0.576 118 T N 1.488 116.003 114.554 -0.065 0.000 2.769 118 T HA 0.231 4.581 4.350 -0.000 0.000 0.353 118 T C 0.362 175.093 174.700 0.052 0.000 1.081 118 T CA 1.561 63.665 62.100 0.008 0.000 1.118 118 T CB 0.348 69.240 68.868 0.041 0.000 1.042 118 T HN 0.532 nan 8.240 nan 0.000 0.541 119 D N 1.321 121.765 120.400 0.073 0.000 2.713 119 D HA 0.183 4.823 4.640 -0.000 0.000 0.229 119 D C 1.534 177.925 176.300 0.151 0.000 1.136 119 D CA -0.211 53.837 54.000 0.080 0.000 1.010 119 D CB -0.493 40.328 40.800 0.035 0.000 1.084 119 D HN 0.350 nan 8.370 nan 0.000 0.495 120 V N 1.394 121.441 119.914 0.222 0.000 2.546 120 V HA -0.360 3.759 4.120 -0.000 0.000 0.254 120 V C 2.046 178.352 176.094 0.353 0.000 1.076 120 V CA 2.155 64.687 62.300 0.387 0.000 1.087 120 V CB -1.171 30.849 31.823 0.328 0.000 0.674 120 V HN 0.621 nan 8.190 nan 0.000 0.470 121 Q N 1.800 121.721 119.800 0.201 0.000 2.170 121 Q HA -0.120 4.220 4.340 -0.000 0.000 0.203 121 Q C 2.204 178.269 176.000 0.108 0.000 0.976 121 Q CA 2.141 58.035 55.803 0.153 0.000 0.858 121 Q CB -0.865 27.929 28.738 0.093 0.000 0.907 121 Q HN 0.646 nan 8.270 nan 0.000 0.433 122 A N 0.743 123.585 122.820 0.037 0.000 2.054 122 A HA -0.196 4.124 4.320 -0.000 0.000 0.223 122 A C 1.418 178.880 177.584 -0.202 0.000 1.169 122 A CA 1.525 53.484 52.037 -0.130 0.000 0.655 122 A CB -1.153 17.707 19.000 -0.233 0.000 0.812 122 A HN 0.720 nan 8.150 nan 0.000 0.462 123 W N -0.316 121.042 121.300 0.096 0.000 2.770 123 W HA 0.148 4.808 4.660 -0.000 0.000 0.256 123 W C 1.958 178.530 176.519 0.088 0.000 1.291 123 W CA 0.715 58.127 57.345 0.112 0.000 1.396 123 W CB -0.047 29.503 29.460 0.150 0.000 1.114 123 W HN 0.510 nan 8.180 nan 0.000 0.637 124 I N -2.247 118.465 120.570 0.236 0.000 4.035 124 I HA 0.295 4.465 4.170 -0.000 0.000 0.321 124 I C 0.958 177.127 176.117 0.086 0.000 1.289 124 I CA -0.273 61.124 61.300 0.161 0.000 1.236 124 I CB -0.327 37.768 38.000 0.157 0.000 1.076 124 I HN -0.351 nan 8.210 nan 0.000 0.418 125 R N 2.269 122.803 120.500 0.057 0.000 2.538 125 R HA 0.226 4.566 4.340 -0.000 0.000 0.282 125 R C 1.089 177.394 176.300 0.009 0.000 1.009 125 R CA 1.488 57.600 56.100 0.021 0.000 1.063 125 R CB 0.338 30.633 30.300 -0.009 0.000 0.945 125 R HN 0.666 nan 8.270 nan 0.000 0.414 126 G N 1.838 110.645 108.800 0.011 0.000 2.278 126 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.210 126 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.210 126 G C 0.206 175.112 174.900 0.011 0.000 1.000 126 G CA -0.214 44.888 45.100 0.004 0.000 0.635 126 G HN 0.652 nan 8.290 nan 0.000 0.495 127 c N 1.884 120.497 118.600 0.021 0.000 2.580 127 c HA 0.755 5.325 4.570 -0.000 0.000 0.371 127 c C 0.736 174.840 174.090 0.022 0.000 1.308 127 c CA -0.552 55.791 56.329 0.023 0.000 2.428 127 c CB 0.709 43.240 42.510 0.035 0.000 2.529 127 c HN 0.473 nan 8.230 nan 0.000 0.657 128 R N 2.240 122.751 120.500 0.020 0.000 2.371 128 R HA 0.614 4.954 4.340 -0.000 0.000 0.312 128 R C -0.701 175.611 176.300 0.021 0.000 0.980 128 R CA -0.111 55.999 56.100 0.018 0.000 0.867 128 R CB 0.928 31.235 30.300 0.012 0.000 1.163 128 R HN 0.795 nan 8.270 nan 0.000 0.492 129 L N 0.000 121.238 121.223 0.025 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.855 54.840 0.026 0.000 0.813 129 L CB 0.000 42.079 42.059 0.034 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502