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 1ykz_1_X 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 0.000 176.591 176.600 -0.014 0.000 0.988 1 K CA 0.000 56.245 56.287 -0.070 0.000 0.838 1 K CB 0.000 32.373 32.500 -0.212 0.000 1.064 2 V N 5.074 124.964 119.914 -0.040 0.000 2.328 2 V HA 0.412 4.525 4.120 -0.012 0.000 0.278 2 V C -0.248 175.854 176.094 0.013 0.000 1.021 2 V CA -0.562 61.782 62.300 0.072 0.000 0.838 2 V CB 0.290 32.161 31.823 0.079 0.000 0.999 2 V HN 0.557 nan 8.190 nan 0.000 0.447 3 F N 2.534 122.503 119.950 0.033 0.000 2.410 3 F HA 0.551 5.079 4.527 0.003 0.000 0.334 3 F C 1.327 177.046 175.800 -0.136 0.000 1.134 3 F CA 0.574 58.526 58.000 -0.080 0.000 1.227 3 F CB 0.820 39.713 39.000 -0.179 0.000 1.194 3 F HN 0.546 nan 8.300 nan 0.000 0.571 4 G N 1.495 110.312 108.800 0.029 0.000 2.476 4 G HA2 0.251 4.204 3.960 -0.012 0.000 0.286 4 G HA3 0.251 4.204 3.960 -0.012 0.000 0.286 4 G C 0.651 175.407 174.900 -0.240 0.000 1.177 4 G CA -0.623 44.454 45.100 -0.039 0.000 0.870 4 G HN 0.768 nan 8.290 nan 0.000 0.528 5 R N -0.018 120.346 120.500 -0.227 0.000 2.097 5 R HA -0.144 4.189 4.340 -0.012 0.000 0.236 5 R C 2.325 178.520 176.300 -0.176 0.000 1.135 5 R CA 2.298 58.218 56.100 -0.300 0.000 0.934 5 R CB -0.670 29.679 30.300 0.082 0.000 0.846 5 R HN 0.533 nan 8.270 nan 0.000 0.431 6 c N 0.530 119.096 118.600 -0.056 0.000 2.435 6 c HA -0.016 4.547 4.570 -0.012 0.000 0.279 6 c C 2.525 176.601 174.090 -0.024 0.000 1.321 6 c CA 0.721 57.036 56.329 -0.022 0.000 1.752 6 c CB -0.759 41.754 42.510 0.004 0.000 1.959 6 c HN 0.664 nan 8.230 nan 0.000 0.500 7 E N 0.645 120.840 120.200 -0.008 0.000 2.077 7 E HA -0.226 4.117 4.350 -0.012 0.000 0.193 7 E C 2.036 178.682 176.600 0.078 0.000 0.989 7 E CA 1.026 57.468 56.400 0.069 0.000 0.800 7 E CB -0.148 29.624 29.700 0.121 0.000 0.746 7 E HN 0.505 nan 8.360 nan 0.000 0.452 8 L N 0.761 121.947 121.223 -0.062 0.000 2.072 8 L HA 0.017 4.350 4.340 -0.012 0.000 0.205 8 L C 2.276 178.999 176.870 -0.244 0.000 1.079 8 L CA 1.959 56.590 54.840 -0.348 0.000 0.752 8 L CB -0.671 41.028 42.059 -0.600 0.000 0.906 8 L HN 0.180 nan 8.230 nan 0.000 0.436 9 A N -0.329 122.402 122.820 -0.149 0.000 1.908 9 A HA -0.167 4.145 4.320 -0.012 0.000 0.218 9 A C 2.452 180.009 177.584 -0.046 0.000 1.181 9 A CA 1.985 53.983 52.037 -0.066 0.000 0.627 9 A CB -1.198 17.799 19.000 -0.006 0.000 0.818 9 A HN 0.557 nan 8.150 nan 0.000 0.445 10 A N -0.315 122.488 122.820 -0.028 0.000 1.902 10 A HA 0.187 4.499 4.320 -0.012 0.000 0.217 10 A C 2.505 180.087 177.584 -0.003 0.000 1.181 10 A CA 2.052 54.087 52.037 -0.005 0.000 0.623 10 A CB -0.985 18.022 19.000 0.013 0.000 0.818 10 A HN 1.061 nan 8.150 nan 0.000 0.443 11 A N -0.474 122.337 122.820 -0.015 0.000 1.902 11 A HA -0.114 4.198 4.320 -0.012 0.000 0.217 11 A C 2.263 179.851 177.584 0.007 0.000 1.181 11 A CA 1.816 53.862 52.037 0.014 0.000 0.623 11 A CB -0.535 18.422 19.000 -0.072 0.000 0.818 11 A HN 0.529 nan 8.150 nan 0.000 0.443 12 M N -0.940 118.583 119.600 -0.127 0.000 2.175 12 M HA -0.124 4.348 4.480 -0.012 0.000 0.264 12 M C 2.265 178.503 176.300 -0.103 0.000 1.063 12 M CA 1.907 57.104 55.300 -0.172 0.000 1.119 12 M CB -0.287 32.178 32.600 -0.226 0.000 1.377 12 M HN 0.475 nan 8.290 nan 0.000 0.415 13 K N 0.729 121.096 120.400 -0.056 0.000 2.057 13 K HA -0.194 4.119 4.320 -0.012 0.000 0.207 13 K C 2.168 178.747 176.600 -0.036 0.000 1.049 13 K CA 1.380 57.647 56.287 -0.034 0.000 0.931 13 K CB -0.134 32.361 32.500 -0.008 0.000 0.714 13 K HN 0.169 nan 8.250 nan 0.000 0.440 14 R N -0.215 120.271 120.500 -0.025 0.000 2.120 14 R HA -0.149 4.184 4.340 -0.012 0.000 0.234 14 R C 0.916 177.114 176.300 -0.170 0.000 1.123 14 R CA 1.729 57.782 56.100 -0.078 0.000 0.975 14 R CB -0.172 30.086 30.300 -0.071 0.000 0.866 14 R HN 0.376 nan 8.270 nan 0.000 0.446 15 H N -1.346 117.644 119.070 -0.133 0.000 2.536 15 H HA 0.218 4.766 4.556 -0.014 0.000 0.276 15 H C 0.801 176.009 175.328 -0.200 0.000 1.019 15 H CA 0.758 56.707 56.048 -0.166 0.000 1.159 15 H CB 0.798 30.435 29.762 -0.207 0.000 1.373 15 H HN 0.554 nan 8.280 nan 0.000 0.584 16 G N 0.373 109.120 108.800 -0.088 0.000 2.143 16 G HA2 -0.286 3.666 3.960 -0.012 0.000 0.248 16 G HA3 -0.286 3.666 3.960 -0.012 0.000 0.248 16 G C 0.954 175.775 174.900 -0.131 0.000 0.991 16 G CA 0.439 45.489 45.100 -0.082 0.000 0.689 16 G HN 0.457 nan 8.290 nan 0.000 0.522 17 L N -0.091 120.977 121.223 -0.259 0.000 2.418 17 L HA 0.155 4.488 4.340 -0.012 0.000 0.218 17 L C 1.324 178.116 176.870 -0.130 0.000 1.125 17 L CA 0.431 54.992 54.840 -0.465 0.000 0.835 17 L CB -0.002 41.477 42.059 -0.966 0.000 0.953 17 L HN 0.276 nan 8.230 nan 0.000 0.454 18 D N 1.205 121.606 120.400 0.002 0.000 2.363 18 D HA -0.028 4.604 4.640 -0.012 0.000 0.263 18 D C 0.411 176.819 176.300 0.179 0.000 1.258 18 D CA 0.554 54.633 54.000 0.131 0.000 0.907 18 D CB -0.132 40.718 40.800 0.084 0.000 1.107 18 D HN 0.193 nan 8.370 nan 0.000 0.495 19 N N 1.687 120.548 118.700 0.267 0.000 2.850 19 N HA -0.307 4.426 4.740 -0.012 0.000 0.249 19 N C -0.814 174.836 175.510 0.233 0.000 1.060 19 N CA 0.066 53.244 53.050 0.213 0.000 0.825 19 N CB -1.479 37.077 38.487 0.114 0.000 1.132 19 N HN 0.468 nan 8.380 nan 0.000 0.564 20 Y N 2.371 122.809 120.300 0.229 0.000 2.569 20 Y HA 0.051 4.594 4.550 -0.011 0.000 0.332 20 Y C 1.074 177.162 175.900 0.314 0.000 1.120 20 Y CA 0.389 58.603 58.100 0.190 0.000 1.416 20 Y CB 0.334 38.838 38.460 0.073 0.000 1.210 20 Y HN 0.022 nan 8.280 nan 0.000 0.528 21 R N 3.962 124.283 120.500 -0.299 0.000 3.758 21 R HA -0.207 4.126 4.340 -0.012 0.000 0.299 21 R C 1.009 177.296 176.300 -0.022 0.000 1.182 21 R CA 0.986 57.013 56.100 -0.122 0.000 0.809 21 R CB -2.139 28.193 30.300 0.054 0.000 1.249 21 R HN 1.444 nan 8.270 nan 0.000 0.497 22 G N -1.584 107.190 108.800 -0.043 0.000 2.179 22 G HA2 -0.373 3.579 3.960 -0.012 0.000 0.260 22 G HA3 -0.373 3.579 3.960 -0.012 0.000 0.260 22 G C -0.226 174.539 174.900 -0.225 0.000 0.977 22 G CA 0.471 45.479 45.100 -0.153 0.000 0.641 22 G HN 0.364 nan 8.290 nan 0.000 0.533 23 Y N 2.428 122.796 120.300 0.114 0.000 2.404 23 Y HA 0.523 5.066 4.550 -0.012 0.000 0.344 23 Y C 1.247 177.266 175.900 0.199 0.000 0.970 23 Y CA -0.283 57.857 58.100 0.067 0.000 1.180 23 Y CB 1.102 39.463 38.460 -0.165 0.000 1.138 23 Y HN 0.375 nan 8.280 nan 0.000 0.510 24 S N 2.837 118.680 115.700 0.238 0.000 2.573 24 S HA 0.003 4.466 4.470 -0.012 0.000 0.277 24 S C 1.341 176.133 174.600 0.319 0.000 1.346 24 S CA -0.665 57.677 58.200 0.236 0.000 1.034 24 S CB 0.679 63.978 63.200 0.164 0.000 0.879 24 S HN 0.897 nan 8.310 nan 0.000 0.528 25 L N 2.100 123.502 121.223 0.299 0.000 2.051 25 L HA -0.142 4.190 4.340 -0.012 0.000 0.214 25 L C 2.693 179.727 176.870 0.273 0.000 1.076 25 L CA 1.980 57.007 54.840 0.311 0.000 0.758 25 L CB -1.344 40.822 42.059 0.179 0.000 0.890 25 L HN 1.059 nan 8.230 nan 0.000 0.433 26 G N -0.646 108.293 108.800 0.232 0.000 2.475 26 G HA2 -0.320 3.633 3.960 -0.012 0.000 0.220 26 G HA3 -0.320 3.633 3.960 -0.012 0.000 0.220 26 G C 1.351 176.365 174.900 0.190 0.000 1.125 26 G CA 0.900 46.155 45.100 0.258 0.000 0.755 26 G HN 0.420 nan 8.290 nan 0.000 0.565 27 N N 0.118 118.903 118.700 0.142 0.000 2.120 27 N HA -0.106 4.626 4.740 -0.012 0.000 0.188 27 N C 1.996 177.378 175.510 -0.212 0.000 1.024 27 N CA 1.225 54.302 53.050 0.046 0.000 0.852 27 N CB -0.280 38.192 38.487 -0.026 0.000 1.003 27 N HN 0.600 nan 8.380 nan 0.000 0.424 28 W N 1.114 122.354 121.300 -0.100 0.000 2.388 28 W HA -0.021 4.632 4.660 -0.012 0.000 0.294 28 W C 2.317 178.695 176.519 -0.235 0.000 1.212 28 W CA 0.054 57.247 57.345 -0.253 0.000 1.271 28 W CB -0.660 28.659 29.460 -0.235 0.000 1.126 28 W HN -0.192 nan 8.180 nan 0.000 0.535 29 V N -0.535 119.411 119.914 0.053 0.000 2.427 29 V HA -0.308 3.805 4.120 -0.012 0.000 0.248 29 V C 2.152 178.065 176.094 -0.303 0.000 1.051 29 V CA 1.663 63.955 62.300 -0.012 0.000 1.048 29 V CB -1.119 30.761 31.823 0.095 0.000 0.666 29 V HN 0.416 nan 8.190 nan 0.000 0.456 30 c N 0.513 118.773 118.600 -0.567 0.000 2.429 30 c HA -0.085 4.478 4.570 -0.012 0.000 0.277 30 c C 3.097 176.851 174.090 -0.560 0.000 1.262 30 c CA 0.901 56.578 56.329 -1.085 0.000 1.733 30 c CB -1.159 40.934 42.510 -0.695 0.000 2.010 30 c HN 0.575 nan 8.230 nan 0.000 0.483 31 A N 0.347 123.016 122.820 -0.253 0.000 1.902 31 A HA 0.088 4.401 4.320 -0.012 0.000 0.217 31 A C 2.470 179.910 177.584 -0.240 0.000 1.181 31 A CA 2.259 54.189 52.037 -0.178 0.000 0.623 31 A CB -1.153 17.624 19.000 -0.371 0.000 0.818 31 A HN 0.843 nan 8.150 nan 0.000 0.443 32 A N -0.095 122.582 122.820 -0.238 0.000 1.902 32 A HA -0.139 4.174 4.320 -0.012 0.000 0.217 32 A C 2.059 179.443 177.584 -0.334 0.000 1.181 32 A CA 2.343 54.291 52.037 -0.147 0.000 0.623 32 A CB -0.410 18.614 19.000 0.041 0.000 0.818 32 A HN 0.484 nan 8.150 nan 0.000 0.443 33 K N -0.307 119.667 120.400 -0.710 0.000 2.032 33 K HA -0.088 4.224 4.320 -0.012 0.000 0.209 33 K C 1.343 177.406 176.600 -0.895 0.000 1.048 33 K CA 1.992 57.453 56.287 -1.378 0.000 0.927 33 K CB -0.656 30.795 32.500 -1.749 0.000 0.712 33 K HN 0.471 nan 8.250 nan 0.000 0.441 34 F N 0.383 120.109 119.950 -0.374 0.000 2.615 34 F HA 0.097 4.618 4.527 -0.010 0.000 0.297 34 F C 2.089 177.815 175.800 -0.123 0.000 1.124 34 F CA 0.019 57.894 58.000 -0.208 0.000 1.451 34 F CB 0.251 39.158 39.000 -0.156 0.000 1.103 34 F HN 0.047 nan 8.300 nan 0.000 0.569 35 E N -0.074 120.133 120.200 0.012 0.000 2.102 35 E HA -0.062 4.281 4.350 -0.012 0.000 0.190 35 E C 1.916 178.527 176.600 0.018 0.000 0.971 35 E CA 1.494 57.925 56.400 0.052 0.000 0.821 35 E CB -0.093 29.646 29.700 0.065 0.000 0.777 35 E HN 0.350 nan 8.360 nan 0.000 0.460 36 S N -0.745 114.930 115.700 -0.043 0.000 2.787 36 S HA 0.099 4.561 4.470 -0.012 0.000 0.255 36 S C 0.443 175.005 174.600 -0.062 0.000 1.051 36 S CA 0.208 58.396 58.200 -0.020 0.000 1.124 36 S CB 0.204 63.421 63.200 0.029 0.000 1.104 36 S HN 0.094 nan 8.310 nan 0.000 0.623 37 N N 1.151 119.721 118.700 -0.216 0.000 2.735 37 N HA -0.224 4.509 4.740 -0.012 0.000 0.248 37 N C -0.451 174.959 175.510 -0.166 0.000 1.083 37 N CA 0.867 53.725 53.050 -0.321 0.000 0.703 37 N CB -2.405 36.007 38.487 -0.125 0.000 1.005 37 N HN 0.541 nan 8.380 nan 0.000 0.550 38 F N -3.826 116.110 119.950 -0.022 0.000 3.034 38 F HA -0.272 4.247 4.527 -0.012 0.000 0.286 38 F C 0.758 176.627 175.800 0.116 0.000 0.804 38 F CA 0.792 58.813 58.000 0.036 0.000 1.161 38 F CB -2.113 36.931 39.000 0.074 0.000 1.317 38 F HN 0.451 nan 8.300 nan 0.000 0.453 39 N N 0.787 119.619 118.700 0.220 0.000 2.437 39 N HA 0.293 5.025 4.740 -0.012 0.000 0.259 39 N C 1.172 176.778 175.510 0.160 0.000 0.983 39 N CA 0.546 53.701 53.050 0.174 0.000 0.937 39 N CB 1.229 39.778 38.487 0.104 0.000 1.122 39 N HN 0.197 nan 8.380 nan 0.000 0.499 40 T N 0.734 115.401 114.554 0.189 0.000 2.962 40 T HA -0.124 4.219 4.350 -0.012 0.000 0.270 40 T C 0.942 175.716 174.700 0.122 0.000 1.088 40 T CA 1.194 63.390 62.100 0.161 0.000 1.127 40 T CB -0.081 68.899 68.868 0.186 0.000 0.883 40 T HN 0.583 nan 8.240 nan 0.000 0.493 41 Q N 0.850 120.712 119.800 0.103 0.000 2.320 41 Q HA 0.466 4.798 4.340 -0.012 0.000 0.201 41 Q C 0.753 176.800 176.000 0.079 0.000 0.910 41 Q CA -0.230 55.628 55.803 0.090 0.000 0.946 41 Q CB 0.154 28.934 28.738 0.070 0.000 1.062 41 Q HN 0.691 nan 8.270 nan 0.000 0.503 42 A N 1.862 124.726 122.820 0.073 0.000 2.511 42 A HA 0.279 4.592 4.320 -0.012 0.000 0.242 42 A C 0.406 177.997 177.584 0.012 0.000 1.069 42 A CA 0.285 52.347 52.037 0.042 0.000 0.763 42 A CB 0.127 19.153 19.000 0.042 0.000 1.001 42 A HN 0.231 nan 8.150 nan 0.000 0.498 43 T N 0.437 114.966 114.554 -0.041 0.000 2.912 43 T HA 0.696 5.039 4.350 -0.012 0.000 0.299 43 T C -1.007 173.612 174.700 -0.134 0.000 1.052 43 T CA -1.062 60.939 62.100 -0.164 0.000 0.996 43 T CB 1.553 70.304 68.868 -0.195 0.000 1.070 43 T HN 0.560 nan 8.240 nan 0.000 0.465 44 N N 1.075 119.668 118.700 -0.179 0.000 2.425 44 N HA 0.374 5.107 4.740 -0.012 0.000 0.289 44 N C -1.291 174.151 175.510 -0.113 0.000 1.074 44 N CA -0.719 52.271 53.050 -0.101 0.000 0.905 44 N CB 2.868 41.327 38.487 -0.047 0.000 1.586 44 N HN 0.568 nan 8.380 nan 0.000 0.490 45 R N 1.248 121.702 120.500 -0.077 0.000 2.390 45 R HA 0.323 4.656 4.340 -0.012 0.000 0.291 45 R C -0.424 175.861 176.300 -0.026 0.000 1.070 45 R CA -0.047 56.020 56.100 -0.055 0.000 1.014 45 R CB 0.241 30.519 30.300 -0.037 0.000 1.007 45 R HN 0.557 nan 8.270 nan 0.000 0.466 46 N N -0.328 118.364 118.700 -0.013 0.000 2.477 46 N HA 0.155 4.888 4.740 -0.012 0.000 0.284 46 N C 0.559 176.070 175.510 0.002 0.000 1.182 46 N CA -0.180 52.872 53.050 0.004 0.000 0.949 46 N CB 1.352 39.851 38.487 0.020 0.000 1.204 46 N HN 0.734 nan 8.380 nan 0.000 0.526 47 T N -2.677 111.882 114.554 0.007 0.000 2.833 47 T HA -0.193 4.150 4.350 -0.012 0.000 0.269 47 T C 1.152 175.852 174.700 0.001 0.000 1.054 47 T CA 1.282 63.384 62.100 0.004 0.000 1.135 47 T CB -0.321 68.552 68.868 0.007 0.000 0.869 47 T HN 0.687 nan 8.240 nan 0.000 0.466 48 D N 1.232 121.633 120.400 0.002 0.000 2.363 48 D HA 0.150 4.783 4.640 -0.012 0.000 0.226 48 D C 1.717 178.005 176.300 -0.020 0.000 1.020 48 D CA 0.859 54.854 54.000 -0.009 0.000 0.892 48 D CB -0.693 40.103 40.800 -0.007 0.000 0.900 48 D HN 0.675 nan 8.370 nan 0.000 0.531 49 G N 0.184 108.976 108.800 -0.013 0.000 2.232 49 G HA2 -0.281 3.672 3.960 -0.012 0.000 0.226 49 G HA3 -0.281 3.672 3.960 -0.012 0.000 0.226 49 G C 0.469 175.364 174.900 -0.008 0.000 0.996 49 G CA 0.385 45.477 45.100 -0.014 0.000 0.626 49 G HN 0.789 nan 8.290 nan 0.000 0.509 50 S N -0.195 115.500 115.700 -0.009 0.000 2.624 50 S HA 0.730 5.192 4.470 -0.012 0.000 0.263 50 S C 0.015 174.629 174.600 0.023 0.000 1.287 50 S CA 0.792 58.999 58.200 0.013 0.000 0.990 50 S CB 1.928 65.130 63.200 0.005 0.000 0.950 50 S HN 0.748 nan 8.310 nan 0.000 0.561 51 T N 1.102 115.691 114.554 0.058 0.000 2.909 51 T HA 0.486 4.829 4.350 -0.012 0.000 0.299 51 T C -1.652 172.989 174.700 -0.098 0.000 1.073 51 T CA -0.712 61.337 62.100 -0.085 0.000 0.999 51 T CB 1.494 70.233 68.868 -0.214 0.000 1.098 51 T HN 0.623 nan 8.240 nan 0.000 0.477 52 D N 1.329 121.602 120.400 -0.212 0.000 2.168 52 D HA 0.458 5.091 4.640 -0.012 0.000 0.246 52 D C -0.961 175.177 176.300 -0.270 0.000 1.050 52 D CA -0.014 53.947 54.000 -0.064 0.000 0.857 52 D CB 1.118 41.931 40.800 0.022 0.000 1.169 52 D HN 0.425 nan 8.370 nan 0.000 0.453 53 Y N 0.187 120.548 120.300 0.102 0.000 2.425 53 Y HA 0.522 5.064 4.550 -0.014 0.000 0.344 53 Y C 1.094 177.046 175.900 0.087 0.000 0.969 53 Y CA -0.496 57.655 58.100 0.086 0.000 1.052 53 Y CB 2.245 40.752 38.460 0.079 0.000 1.215 53 Y HN 0.633 nan 8.280 nan 0.000 0.451 54 G N 1.634 110.563 108.800 0.215 0.000 2.725 54 G HA2 -0.295 3.658 3.960 -0.012 0.000 0.220 54 G HA3 -0.295 3.658 3.960 -0.012 0.000 0.220 54 G C 0.386 175.353 174.900 0.111 0.000 1.357 54 G CA -0.099 45.093 45.100 0.153 0.000 0.866 54 G HN 0.772 nan 8.290 nan 0.000 0.548 55 I N -0.210 120.410 120.570 0.083 0.000 2.248 55 I HA -0.039 4.124 4.170 -0.012 0.000 0.248 55 I C 2.112 178.244 176.117 0.026 0.000 1.107 55 I CA 2.047 63.377 61.300 0.050 0.000 1.373 55 I CB -0.146 37.848 38.000 -0.009 0.000 1.055 55 I HN 0.414 nan 8.210 nan 0.000 0.418 56 L N 0.308 121.564 121.223 0.055 0.000 2.857 56 L HA 0.224 4.557 4.340 -0.012 0.000 0.249 56 L C 0.092 177.143 176.870 0.302 0.000 1.172 56 L CA -0.161 54.730 54.840 0.085 0.000 0.980 56 L CB -0.004 42.073 42.059 0.031 0.000 1.299 56 L HN 0.146 nan 8.230 nan 0.000 0.535 57 Q N 1.171 121.102 119.800 0.218 0.000 2.443 57 Q HA -0.188 4.145 4.340 -0.012 0.000 0.337 57 Q C -0.153 176.003 176.000 0.261 0.000 1.401 57 Q CA 0.979 56.913 55.803 0.218 0.000 0.943 57 Q CB -1.596 27.255 28.738 0.189 0.000 1.177 57 Q HN 0.509 nan 8.270 nan 0.000 0.394 58 I N 1.136 121.869 120.570 0.271 0.000 2.496 58 I HA 0.047 4.209 4.170 -0.012 0.000 0.285 58 I C 1.300 177.620 176.117 0.337 0.000 1.080 58 I CA -0.003 61.444 61.300 0.245 0.000 1.404 58 I CB 0.505 38.623 38.000 0.197 0.000 1.403 58 I HN 0.168 nan 8.210 nan 0.000 0.539 59 N N 4.000 122.929 118.700 0.381 0.000 2.514 59 N HA 0.004 4.737 4.740 -0.012 0.000 0.277 59 N C 0.948 176.693 175.510 0.391 0.000 1.126 59 N CA -0.043 53.238 53.050 0.385 0.000 0.978 59 N CB 1.291 39.998 38.487 0.368 0.000 1.106 59 N HN 0.698 nan 8.380 nan 0.000 0.461 60 S N 3.043 118.919 115.700 0.293 0.000 2.561 60 S HA -0.027 4.436 4.470 -0.012 0.000 0.225 60 S C 1.634 176.231 174.600 -0.005 0.000 0.977 60 S CA 0.176 58.483 58.200 0.179 0.000 0.926 60 S CB 0.144 63.484 63.200 0.233 0.000 0.769 60 S HN 0.577 nan 8.310 nan 0.000 0.533 61 R N 0.328 120.780 120.500 -0.081 0.000 2.115 61 R HA 0.095 4.428 4.340 -0.012 0.000 0.226 61 R C 0.784 176.630 176.300 -0.756 0.000 1.100 61 R CA 1.674 57.499 56.100 -0.458 0.000 0.980 61 R CB -0.235 29.729 30.300 -0.560 0.000 0.875 61 R HN 0.690 nan 8.270 nan 0.000 0.445 62 W N -4.076 117.042 121.300 -0.304 0.000 2.782 62 W HA 0.274 4.927 4.660 -0.013 0.000 0.268 62 W C 0.953 177.003 176.519 -0.782 0.000 1.043 62 W CA -0.736 56.207 57.345 -0.670 0.000 1.387 62 W CB -0.279 28.520 29.460 -1.102 0.000 0.904 62 W HN -0.027 nan 8.180 nan 0.000 0.625 63 W N 0.436 121.854 121.300 0.197 0.000 2.808 63 W HA 0.308 4.961 4.660 -0.012 0.000 0.266 63 W C 0.813 177.366 176.519 0.056 0.000 1.247 63 W CA 0.127 57.542 57.345 0.115 0.000 1.440 63 W CB -0.170 29.352 29.460 0.103 0.000 1.040 63 W HN -0.273 nan 8.180 nan 0.000 0.606 64 c N -0.690 118.028 118.600 0.196 0.000 3.171 64 c HA 0.679 5.241 4.570 -0.012 0.000 0.308 64 c C -0.698 173.390 174.090 -0.005 0.000 1.334 64 c CA -1.356 55.018 56.329 0.074 0.000 1.473 64 c CB 1.042 43.568 42.510 0.027 0.000 1.866 64 c HN 0.160 nan 8.230 nan 0.000 0.465 65 N N 0.761 119.433 118.700 -0.045 0.000 2.424 65 N HA 0.498 5.231 4.740 -0.012 0.000 0.271 65 N C -0.012 175.441 175.510 -0.095 0.000 0.985 65 N CA -0.102 52.913 53.050 -0.058 0.000 0.921 65 N CB 1.081 39.542 38.487 -0.044 0.000 1.149 65 N HN 0.852 nan 8.380 nan 0.000 0.492 66 D N 2.189 122.545 120.400 -0.072 0.000 2.469 66 D HA 0.194 4.827 4.640 -0.012 0.000 0.215 66 D C 1.073 177.364 176.300 -0.015 0.000 1.154 66 D CA 0.121 54.081 54.000 -0.067 0.000 0.832 66 D CB -0.368 40.424 40.800 -0.014 0.000 1.008 66 D HN 0.703 nan 8.370 nan 0.000 0.506 67 G N 2.141 110.928 108.800 -0.022 0.000 2.196 67 G HA2 -0.395 3.557 3.960 -0.012 0.000 0.268 67 G HA3 -0.395 3.557 3.960 -0.012 0.000 0.268 67 G C 0.885 175.781 174.900 -0.006 0.000 0.975 67 G CA 0.643 45.734 45.100 -0.015 0.000 0.648 67 G HN 0.668 nan 8.290 nan 0.000 0.538 68 R N -1.148 119.354 120.500 0.004 0.000 2.592 68 R HA 0.392 4.725 4.340 -0.012 0.000 0.439 68 R C -0.353 175.944 176.300 -0.004 0.000 0.995 68 R CA 0.272 56.375 56.100 0.005 0.000 1.141 68 R CB 0.052 30.366 30.300 0.024 0.000 1.495 68 R HN 0.150 nan 8.270 nan 0.000 0.579 69 T N 2.900 117.441 114.554 -0.021 0.000 3.155 69 T HA 0.338 4.681 4.350 -0.012 0.000 0.384 69 T C -2.638 172.013 174.700 -0.082 0.000 1.351 69 T CA -1.519 60.551 62.100 -0.049 0.000 1.198 69 T CB 1.527 70.365 68.868 -0.051 0.000 1.106 69 T HN 0.017 nan 8.240 nan 0.000 0.564 70 P HA 0.174 nan 4.420 nan 0.000 0.263 70 P C 1.142 178.373 177.300 -0.116 0.000 1.175 70 P CA 0.925 63.977 63.100 -0.080 0.000 0.761 70 P CB 0.273 31.936 31.700 -0.062 0.000 0.794 71 G N 1.937 110.670 108.800 -0.112 0.000 2.203 71 G HA2 -0.250 3.702 3.960 -0.012 0.000 0.263 71 G HA3 -0.250 3.702 3.960 -0.012 0.000 0.263 71 G C 0.359 175.130 174.900 -0.215 0.000 1.012 71 G CA 0.431 45.448 45.100 -0.138 0.000 0.749 71 G HN 0.787 nan 8.290 nan 0.000 0.512 72 S N -0.879 114.688 115.700 -0.221 0.000 2.672 72 S HA 0.836 5.299 4.470 -0.012 0.000 0.276 72 S C 0.436 174.888 174.600 -0.246 0.000 1.207 72 S CA -0.846 57.164 58.200 -0.317 0.000 1.002 72 S CB 2.187 65.226 63.200 -0.268 0.000 0.998 72 S HN 0.385 nan 8.310 nan 0.000 0.542 73 R N 0.876 121.202 120.500 -0.290 0.000 2.643 73 R HA 0.429 4.761 4.340 -0.012 0.000 0.272 73 R C -0.646 175.583 176.300 -0.118 0.000 0.995 73 R CA -0.627 55.375 56.100 -0.163 0.000 1.032 73 R CB 0.729 30.963 30.300 -0.110 0.000 1.126 73 R HN 0.817 nan 8.270 nan 0.000 0.505 74 N N 2.186 120.849 118.700 -0.060 0.000 2.757 74 N HA 0.081 4.813 4.740 -0.012 0.000 0.296 74 N C 0.258 175.786 175.510 0.031 0.000 1.874 74 N CA -0.056 52.989 53.050 -0.008 0.000 0.885 74 N CB 0.206 38.688 38.487 -0.009 0.000 1.242 74 N HN 0.330 nan 8.380 nan 0.000 0.488 75 L N -0.179 121.058 121.223 0.024 0.000 2.187 75 L HA -0.066 4.266 4.340 -0.012 0.000 0.213 75 L C 1.793 178.788 176.870 0.209 0.000 1.100 75 L CA 1.184 56.078 54.840 0.089 0.000 0.765 75 L CB -0.552 41.497 42.059 -0.016 0.000 0.904 75 L HN 0.510 nan 8.230 nan 0.000 0.437 76 c N -1.062 117.692 118.600 0.257 0.000 2.697 76 c HA 0.214 4.777 4.570 -0.012 0.000 0.267 76 c C 1.266 175.422 174.090 0.110 0.000 1.278 76 c CA -0.446 56.005 56.329 0.204 0.000 1.708 76 c CB -1.782 40.861 42.510 0.222 0.000 1.860 76 c HN 0.769 nan 8.230 nan 0.000 0.589 77 N N 0.442 119.193 118.700 0.086 0.000 2.696 77 N HA -0.222 4.511 4.740 -0.012 0.000 0.256 77 N C -1.045 174.484 175.510 0.033 0.000 1.031 77 N CA 0.599 53.677 53.050 0.047 0.000 0.730 77 N CB -1.019 37.492 38.487 0.041 0.000 0.894 77 N HN 0.532 nan 8.380 nan 0.000 0.544 78 I N -0.081 120.505 120.570 0.027 0.000 2.908 78 I HA 0.548 4.711 4.170 -0.012 0.000 0.300 78 I C -2.550 173.555 176.117 -0.020 0.000 1.385 78 I CA -2.061 59.243 61.300 0.007 0.000 1.004 78 I CB 2.072 40.081 38.000 0.015 0.000 1.309 78 I HN -0.051 nan 8.210 nan 0.000 0.449 79 P HA 0.235 nan 4.420 nan 0.000 0.275 79 P C 0.326 177.544 177.300 -0.136 0.000 1.227 79 P CA -0.255 62.797 63.100 -0.080 0.000 0.781 79 P CB 0.600 32.262 31.700 -0.063 0.000 0.906 80 c N 0.977 119.421 118.600 -0.261 0.000 2.410 80 c HA -0.145 4.418 4.570 -0.012 0.000 0.281 80 c C 2.670 176.518 174.090 -0.403 0.000 1.318 80 c CA 1.815 57.846 56.329 -0.496 0.000 1.776 80 c CB -1.805 39.982 42.510 -1.205 0.000 1.942 80 c HN 0.687 nan 8.230 nan 0.000 0.508 81 S N 1.851 117.397 115.700 -0.256 0.000 2.419 81 S HA -0.112 4.350 4.470 -0.012 0.000 0.235 81 S C 1.894 176.470 174.600 -0.039 0.000 1.019 81 S CA 1.317 59.458 58.200 -0.098 0.000 0.982 81 S CB -0.483 62.687 63.200 -0.049 0.000 0.789 81 S HN 0.655 nan 8.310 nan 0.000 0.490 82 A N 1.668 124.459 122.820 -0.050 0.000 2.070 82 A HA 0.236 4.548 4.320 -0.012 0.000 0.220 82 A C 2.093 179.678 177.584 0.001 0.000 1.159 82 A CA 0.963 52.990 52.037 -0.017 0.000 0.656 82 A CB -0.705 18.283 19.000 -0.019 0.000 0.800 82 A HN 0.588 nan 8.150 nan 0.000 0.453 83 L N -0.774 120.450 121.223 0.003 0.000 2.599 83 L HA 0.084 4.417 4.340 -0.012 0.000 0.230 83 L C 1.318 178.238 176.870 0.085 0.000 1.141 83 L CA 0.177 55.044 54.840 0.046 0.000 0.877 83 L CB -0.157 41.950 42.059 0.080 0.000 1.009 83 L HN 0.353 nan 8.230 nan 0.000 0.447 84 L N -1.771 119.502 121.223 0.083 0.000 2.640 84 L HA 0.154 4.487 4.340 -0.012 0.000 0.230 84 L C 1.325 178.243 176.870 0.079 0.000 1.123 84 L CA -0.170 54.732 54.840 0.104 0.000 0.900 84 L CB 0.257 42.390 42.059 0.123 0.000 1.146 84 L HN 0.070 nan 8.230 nan 0.000 0.484 85 S N 0.112 115.848 115.700 0.059 0.000 2.573 85 S HA -0.025 4.438 4.470 -0.012 0.000 0.277 85 S C 1.564 176.209 174.600 0.075 0.000 1.346 85 S CA 0.226 58.457 58.200 0.052 0.000 1.034 85 S CB 1.024 64.244 63.200 0.034 0.000 0.879 85 S HN 0.403 nan 8.310 nan 0.000 0.528 86 S N 1.722 117.460 115.700 0.063 0.000 2.447 86 S HA -0.039 4.424 4.470 -0.012 0.000 0.233 86 S C 0.490 175.171 174.600 0.135 0.000 1.006 86 S CA 0.451 58.696 58.200 0.076 0.000 0.957 86 S CB -0.257 62.943 63.200 -0.000 0.000 0.773 86 S HN 0.790 nan 8.310 nan 0.000 0.507 87 D N 1.991 122.443 120.400 0.087 0.000 2.347 87 D HA 0.179 4.811 4.640 -0.012 0.000 0.235 87 D C 1.095 177.403 176.300 0.014 0.000 1.149 87 D CA -0.494 53.550 54.000 0.073 0.000 0.850 87 D CB 0.943 41.773 40.800 0.050 0.000 1.061 87 D HN 0.475 nan 8.370 nan 0.000 0.487 88 I N 1.106 121.639 120.570 -0.061 0.000 3.444 88 I HA -0.052 4.110 4.170 -0.012 0.000 0.287 88 I C 1.280 177.203 176.117 -0.323 0.000 1.302 88 I CA -0.111 61.066 61.300 -0.206 0.000 1.368 88 I CB -0.202 37.588 38.000 -0.351 0.000 1.048 88 I HN 0.089 nan 8.210 nan 0.000 0.487 89 T N 2.071 116.459 114.554 -0.277 0.000 2.624 89 T HA -0.268 4.075 4.350 -0.012 0.000 0.268 89 T C 2.178 176.804 174.700 -0.124 0.000 1.041 89 T CA 2.259 64.245 62.100 -0.191 0.000 1.159 89 T CB -0.384 68.513 68.868 0.048 0.000 0.863 89 T HN 0.656 nan 8.240 nan 0.000 0.434 90 A N 1.165 123.941 122.820 -0.073 0.000 1.908 90 A HA -0.132 4.181 4.320 -0.012 0.000 0.218 90 A C 2.650 180.195 177.584 -0.066 0.000 1.181 90 A CA 2.168 54.177 52.037 -0.048 0.000 0.627 90 A CB -0.965 18.022 19.000 -0.021 0.000 0.818 90 A HN 0.449 nan 8.150 nan 0.000 0.445 91 S N -0.653 114.995 115.700 -0.087 0.000 2.368 91 S HA -0.118 4.345 4.470 -0.012 0.000 0.225 91 S C 1.917 176.427 174.600 -0.150 0.000 1.030 91 S CA 1.395 59.545 58.200 -0.084 0.000 0.999 91 S CB -0.427 62.724 63.200 -0.083 0.000 0.844 91 S HN 0.351 nan 8.310 nan 0.000 0.459 92 V N 2.686 122.454 119.914 -0.244 0.000 2.295 92 V HA -0.215 3.897 4.120 -0.012 0.000 0.246 92 V C 1.912 177.833 176.094 -0.287 0.000 1.049 92 V CA 1.733 63.832 62.300 -0.334 0.000 1.024 92 V CB -0.919 30.663 31.823 -0.403 0.000 0.648 92 V HN 0.519 nan 8.190 nan 0.000 0.447 93 N N -0.895 117.692 118.700 -0.189 0.000 2.166 93 N HA -0.231 4.502 4.740 -0.012 0.000 0.186 93 N C 1.909 177.349 175.510 -0.117 0.000 1.019 93 N CA 1.568 54.531 53.050 -0.145 0.000 0.856 93 N CB -0.272 38.172 38.487 -0.072 0.000 0.993 93 N HN 0.517 nan 8.380 nan 0.000 0.426 94 c N 0.878 119.426 118.600 -0.086 0.000 2.457 94 c HA 0.131 4.693 4.570 -0.012 0.000 0.278 94 c C 2.897 176.907 174.090 -0.133 0.000 1.309 94 c CA 0.751 57.043 56.329 -0.061 0.000 1.735 94 c CB -1.113 41.392 42.510 -0.009 0.000 1.992 94 c HN 0.460 nan 8.230 nan 0.000 0.493 95 A N 0.320 123.081 122.820 -0.099 0.000 1.933 95 A HA -0.183 4.130 4.320 -0.012 0.000 0.218 95 A C 2.193 179.772 177.584 -0.009 0.000 1.175 95 A CA 1.764 53.824 52.037 0.038 0.000 0.628 95 A CB -0.562 18.437 19.000 -0.002 0.000 0.814 95 A HN 0.761 nan 8.150 nan 0.000 0.444 96 K N -0.505 119.772 120.400 -0.205 0.000 2.147 96 K HA -0.143 4.169 4.320 -0.012 0.000 0.205 96 K C 1.998 178.625 176.600 0.045 0.000 1.049 96 K CA 1.625 57.780 56.287 -0.219 0.000 0.936 96 K CB -0.103 32.078 32.500 -0.531 0.000 0.722 96 K HN 0.288 nan 8.250 nan 0.000 0.446 97 K N 0.894 121.277 120.400 -0.029 0.000 2.062 97 K HA -0.010 4.303 4.320 -0.012 0.000 0.205 97 K C 1.872 178.419 176.600 -0.088 0.000 1.051 97 K CA 0.969 57.267 56.287 0.017 0.000 0.941 97 K CB -0.056 32.484 32.500 0.066 0.000 0.719 97 K HN 0.067 nan 8.250 nan 0.000 0.440 98 I N -0.213 120.118 120.570 -0.398 0.000 2.179 98 I HA -0.242 3.921 4.170 -0.012 0.000 0.242 98 I C 2.096 178.067 176.117 -0.243 0.000 1.088 98 I CA 0.945 61.829 61.300 -0.694 0.000 1.357 98 I CB -0.275 37.068 38.000 -1.094 0.000 1.051 98 I HN -0.038 nan 8.210 nan 0.000 0.409 99 V N -0.036 119.896 119.914 0.029 0.000 2.913 99 V HA -0.160 3.953 4.120 -0.012 0.000 0.260 99 V C 1.982 178.166 176.094 0.150 0.000 1.098 99 V CA 1.865 64.258 62.300 0.155 0.000 1.121 99 V CB -0.111 31.965 31.823 0.423 0.000 0.714 99 V HN 0.365 nan 8.190 nan 0.000 0.487 100 S N -0.619 115.170 115.700 0.147 0.000 2.556 100 S HA 0.016 4.478 4.470 -0.012 0.000 0.216 100 S C 1.358 176.011 174.600 0.089 0.000 0.970 100 S CA 0.413 58.691 58.200 0.130 0.000 0.912 100 S CB -0.009 63.286 63.200 0.159 0.000 0.790 100 S HN 0.649 nan 8.310 nan 0.000 0.504 101 D N 1.391 121.834 120.400 0.072 0.000 2.310 101 D HA 0.043 4.675 4.640 -0.012 0.000 0.212 101 D C 1.569 177.892 176.300 0.039 0.000 0.965 101 D CA 1.248 55.295 54.000 0.079 0.000 0.879 101 D CB -0.092 40.781 40.800 0.121 0.000 0.921 101 D HN 0.501 nan 8.370 nan 0.000 0.510 102 G N -0.382 108.438 108.800 0.034 0.000 2.428 102 G HA2 -0.214 3.738 3.960 -0.012 0.000 0.199 102 G HA3 -0.214 3.738 3.960 -0.012 0.000 0.199 102 G C 0.949 175.864 174.900 0.024 0.000 1.005 102 G CA 0.040 45.155 45.100 0.025 0.000 0.671 102 G HN 0.256 nan 8.290 nan 0.000 0.485 103 N N 1.835 120.539 118.700 0.007 0.000 2.230 103 N HA 0.358 5.091 4.740 -0.012 0.000 0.202 103 N C 1.584 177.107 175.510 0.022 0.000 1.119 103 N CA 1.351 54.409 53.050 0.012 0.000 0.851 103 N CB 0.861 39.337 38.487 -0.019 0.000 0.990 103 N HN 1.265 nan 8.380 nan 0.000 0.497 104 G N 2.008 110.827 108.800 0.031 0.000 2.582 104 G HA2 -0.351 3.602 3.960 -0.012 0.000 0.288 104 G HA3 -0.351 3.602 3.960 -0.012 0.000 0.288 104 G C 0.763 175.529 174.900 -0.223 0.000 1.247 104 G CA 0.321 45.435 45.100 0.023 0.000 0.972 104 G HN 0.254 nan 8.290 nan 0.000 0.557 105 M N 1.491 120.692 119.600 -0.666 0.000 2.659 105 M HA 0.041 4.514 4.480 -0.012 0.000 0.243 105 M C 1.957 178.102 176.300 -0.258 0.000 1.111 105 M CA 0.406 55.195 55.300 -0.851 0.000 1.070 105 M CB -0.337 30.823 32.600 -2.400 0.000 1.525 105 M HN 0.465 nan 8.290 nan 0.000 0.517 106 N N 1.077 119.775 118.700 -0.003 0.000 2.519 106 N HA -0.069 4.664 4.740 -0.012 0.000 0.186 106 N C 1.596 177.165 175.510 0.098 0.000 1.062 106 N CA 0.962 54.160 53.050 0.247 0.000 0.910 106 N CB 0.007 38.617 38.487 0.205 0.000 0.958 106 N HN 0.355 nan 8.380 nan 0.000 0.445 107 A N 0.132 122.898 122.820 -0.088 0.000 2.070 107 A HA -0.102 4.210 4.320 -0.012 0.000 0.220 107 A C 0.653 178.042 177.584 -0.325 0.000 1.159 107 A CA 0.516 52.372 52.037 -0.301 0.000 0.656 107 A CB -0.188 18.428 19.000 -0.640 0.000 0.800 107 A HN 0.277 nan 8.150 nan 0.000 0.453 108 W N -0.117 121.175 121.300 -0.012 0.000 2.311 108 W HA 0.349 5.002 4.660 -0.012 0.000 0.317 108 W C 1.122 177.712 176.519 0.118 0.000 1.065 108 W CA -0.816 56.552 57.345 0.038 0.000 1.364 108 W CB 1.093 30.550 29.460 -0.005 0.000 1.233 108 W HN 0.043 nan 8.180 nan 0.000 0.409 109 V N 5.002 125.057 119.914 0.234 0.000 2.324 109 V HA -0.331 3.782 4.120 -0.012 0.000 0.250 109 V C 2.030 178.220 176.094 0.159 0.000 1.060 109 V CA 3.077 65.476 62.300 0.165 0.000 1.042 109 V CB -0.377 31.506 31.823 0.101 0.000 0.650 109 V HN 0.610 nan 8.190 nan 0.000 0.450 110 A N -1.314 121.619 122.820 0.188 0.000 1.933 110 A HA -0.258 4.055 4.320 -0.012 0.000 0.218 110 A C 1.934 179.595 177.584 0.128 0.000 1.175 110 A CA 1.879 53.991 52.037 0.126 0.000 0.628 110 A CB -1.048 18.051 19.000 0.165 0.000 0.814 110 A HN 0.874 nan 8.150 nan 0.000 0.444 111 W N 0.608 121.941 121.300 0.053 0.000 2.355 111 W HA -0.152 4.501 4.660 -0.013 0.000 0.309 111 W C 2.403 178.925 176.519 0.004 0.000 1.206 111 W CA 1.950 59.293 57.345 -0.004 0.000 1.284 111 W CB -0.207 29.219 29.460 -0.057 0.000 1.145 111 W HN 0.276 nan 8.180 nan 0.000 0.502 112 R N 0.211 120.778 120.500 0.111 0.000 2.081 112 R HA -0.185 4.148 4.340 -0.012 0.000 0.235 112 R C 1.657 177.827 176.300 -0.216 0.000 1.131 112 R CA 1.903 57.939 56.100 -0.107 0.000 0.960 112 R CB -0.642 29.731 30.300 0.122 0.000 0.856 112 R HN 0.201 nan 8.270 nan 0.000 0.436 113 N N 0.019 118.642 118.700 -0.128 0.000 2.424 113 N HA -0.027 4.706 4.740 -0.012 0.000 0.178 113 N C 0.909 176.294 175.510 -0.210 0.000 1.060 113 N CA 0.814 53.777 53.050 -0.145 0.000 0.901 113 N CB 0.290 38.720 38.487 -0.096 0.000 0.979 113 N HN 0.308 nan 8.380 nan 0.000 0.451 114 R N -1.584 118.763 120.500 -0.255 0.000 2.521 114 R HA 0.331 4.664 4.340 -0.012 0.000 0.289 114 R C 0.877 177.061 176.300 -0.194 0.000 0.936 114 R CA 0.004 55.918 56.100 -0.311 0.000 1.089 114 R CB 0.488 30.415 30.300 -0.620 0.000 1.348 114 R HN 0.105 nan 8.270 nan 0.000 0.536 115 c N 0.486 118.907 118.600 -0.299 0.000 2.553 115 c HA 0.189 4.752 4.570 -0.012 0.000 0.447 115 c C 0.987 174.775 174.090 -0.505 0.000 1.351 115 c CA -0.443 55.708 56.329 -0.295 0.000 2.354 115 c CB 0.124 42.435 42.510 -0.332 0.000 2.905 115 c HN 0.261 nan 8.230 nan 0.000 0.554 116 K N 1.336 121.126 120.400 -1.016 0.000 2.491 116 K HA 0.284 4.596 4.320 -0.012 0.000 0.279 116 K C 1.143 177.521 176.600 -0.369 0.000 1.026 116 K CA 1.295 57.030 56.287 -0.920 0.000 1.070 116 K CB -0.225 31.608 32.500 -1.112 0.000 0.887 116 K HN 0.677 nan 8.250 nan 0.000 0.481 117 G N 2.502 111.188 108.800 -0.189 0.000 2.184 117 G HA2 -0.301 3.652 3.960 -0.012 0.000 0.264 117 G HA3 -0.301 3.652 3.960 -0.012 0.000 0.264 117 G C 0.170 175.041 174.900 -0.049 0.000 0.975 117 G CA 0.730 45.778 45.100 -0.086 0.000 0.642 117 G HN 0.849 nan 8.290 nan 0.000 0.536 118 T N -2.490 112.042 114.554 -0.037 0.000 2.923 118 T HA 0.552 4.895 4.350 -0.012 0.000 0.281 118 T C -0.090 174.650 174.700 0.067 0.000 0.995 118 T CA 0.209 62.321 62.100 0.020 0.000 0.985 118 T CB 2.039 70.940 68.868 0.055 0.000 1.114 118 T HN 0.128 nan 8.240 nan 0.000 0.548 119 D N 1.093 121.536 120.400 0.072 0.000 2.508 119 D HA 0.151 4.784 4.640 -0.012 0.000 0.224 119 D C 1.557 177.941 176.300 0.140 0.000 1.171 119 D CA -0.344 53.702 54.000 0.076 0.000 1.006 119 D CB -0.308 40.509 40.800 0.030 0.000 1.073 119 D HN 0.520 nan 8.370 nan 0.000 0.513 120 V N 1.362 121.405 119.914 0.215 0.000 2.913 120 V HA -0.155 3.958 4.120 -0.012 0.000 0.260 120 V C 2.012 178.305 176.094 0.332 0.000 1.098 120 V CA 0.987 63.519 62.300 0.387 0.000 1.121 120 V CB -0.436 31.583 31.823 0.326 0.000 0.714 120 V HN 0.445 nan 8.190 nan 0.000 0.487 121 Q N 1.398 121.308 119.800 0.183 0.000 2.226 121 Q HA -0.153 4.180 4.340 -0.012 0.000 0.204 121 Q C 2.164 178.220 176.000 0.093 0.000 0.975 121 Q CA 2.026 57.911 55.803 0.136 0.000 0.866 121 Q CB -0.366 28.424 28.738 0.086 0.000 0.915 121 Q HN 0.758 nan 8.270 nan 0.000 0.440 122 A N -0.613 122.217 122.820 0.018 0.000 2.070 122 A HA -0.162 4.151 4.320 -0.012 0.000 0.220 122 A C 1.528 178.997 177.584 -0.191 0.000 1.159 122 A CA 0.943 52.902 52.037 -0.131 0.000 0.656 122 A CB -1.057 17.790 19.000 -0.255 0.000 0.800 122 A HN 0.547 nan 8.150 nan 0.000 0.453 123 W N -0.001 121.337 121.300 0.063 0.000 2.699 123 W HA 0.113 4.765 4.660 -0.014 0.000 0.249 123 W C 1.555 178.106 176.519 0.054 0.000 1.280 123 W CA 0.809 58.195 57.345 0.069 0.000 1.345 123 W CB -0.082 29.430 29.460 0.086 0.000 1.128 123 W HN 0.492 nan 8.180 nan 0.000 0.642 124 I N -2.467 118.226 120.570 0.204 0.000 4.081 124 I HA 0.358 4.521 4.170 -0.012 0.000 0.333 124 I C 0.549 176.708 176.117 0.071 0.000 1.413 124 I CA -0.580 60.800 61.300 0.134 0.000 1.110 124 I CB -0.309 37.769 38.000 0.130 0.000 1.082 124 I HN -0.346 nan 8.210 nan 0.000 0.402 125 R N 2.120 122.645 120.500 0.042 0.000 2.537 125 R HA 0.352 4.685 4.340 -0.012 0.000 0.280 125 R C 1.268 177.574 176.300 0.010 0.000 1.058 125 R CA 0.996 57.104 56.100 0.014 0.000 1.057 125 R CB 0.495 30.785 30.300 -0.016 0.000 0.973 125 R HN 0.524 nan 8.270 nan 0.000 0.438 126 G N 1.433 110.238 108.800 0.010 0.000 2.205 126 G HA2 -0.315 3.637 3.960 -0.012 0.000 0.261 126 G HA3 -0.315 3.637 3.960 -0.012 0.000 0.261 126 G C 0.163 175.071 174.900 0.014 0.000 0.980 126 G CA 0.056 45.161 45.100 0.008 0.000 0.632 126 G HN 0.637 nan 8.290 nan 0.000 0.533 127 c N 0.944 119.556 118.600 0.021 0.000 2.536 127 c HA 0.603 5.166 4.570 -0.012 0.000 0.396 127 c C 1.222 175.323 174.090 0.019 0.000 1.279 127 c CA -0.637 55.704 56.329 0.021 0.000 2.148 127 c CB 0.848 43.376 42.510 0.029 0.000 2.584 127 c HN 0.551 nan 8.230 nan 0.000 0.579 128 R N 3.276 123.785 120.500 0.014 0.000 2.308 128 R HA 0.520 4.853 4.340 -0.012 0.000 0.325 128 R C -0.837 175.471 176.300 0.013 0.000 1.161 128 R CA -0.024 56.084 56.100 0.012 0.000 1.022 128 R CB -0.186 30.120 30.300 0.009 0.000 1.091 128 R HN 0.736 nan 8.270 nan 0.000 0.497 129 L N 0.000 121.232 121.223 0.016 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.849 54.840 0.016 0.000 0.813 129 L CB 0.000 42.073 42.059 0.023 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502