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 1lks_1_A 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 0.000 176.605 176.600 0.009 0.000 0.988 1 K CA 0.000 56.256 56.287 -0.051 0.000 0.838 1 K CB 0.000 32.401 32.500 -0.165 0.000 1.064 2 V N 4.630 124.536 119.914 -0.013 0.000 2.334 2 V HA 0.426 4.544 4.120 -0.004 0.000 0.281 2 V C -0.271 175.849 176.094 0.043 0.000 1.016 2 V CA -0.626 61.725 62.300 0.085 0.000 0.832 2 V CB 0.371 32.246 31.823 0.087 0.000 0.999 2 V HN 0.572 nan 8.190 nan 0.000 0.439 3 F N 2.565 122.526 119.950 0.018 0.000 2.450 3 F HA 0.514 5.039 4.527 -0.004 0.000 0.339 3 F C 1.384 177.112 175.800 -0.120 0.000 1.146 3 F CA 0.757 58.699 58.000 -0.097 0.000 1.267 3 F CB 0.732 39.593 39.000 -0.231 0.000 1.178 3 F HN 0.558 nan 8.300 nan 0.000 0.585 4 G N 1.662 110.490 108.800 0.046 0.000 2.507 4 G HA2 0.213 4.171 3.960 -0.004 0.000 0.271 4 G HA3 0.213 4.171 3.960 -0.004 0.000 0.271 4 G C 0.790 175.564 174.900 -0.209 0.000 1.189 4 G CA -0.614 44.480 45.100 -0.010 0.000 0.859 4 G HN 0.803 nan 8.290 nan 0.000 0.542 5 R N -0.110 120.291 120.500 -0.164 0.000 2.083 5 R HA -0.124 4.214 4.340 -0.004 0.000 0.237 5 R C 2.113 178.353 176.300 -0.100 0.000 1.137 5 R CA 2.141 58.120 56.100 -0.202 0.000 0.951 5 R CB -0.766 29.670 30.300 0.226 0.000 0.851 5 R HN 0.501 nan 8.270 nan 0.000 0.434 6 c N 0.865 119.459 118.600 -0.010 0.000 2.457 6 c HA 0.043 4.611 4.570 -0.004 0.000 0.278 6 c C 2.347 176.438 174.090 0.001 0.000 1.309 6 c CA 0.579 56.914 56.329 0.010 0.000 1.735 6 c CB -0.641 41.884 42.510 0.026 0.000 1.992 6 c HN 0.573 nan 8.230 nan 0.000 0.493 7 E N 0.936 121.146 120.200 0.016 0.000 2.077 7 E HA -0.170 4.178 4.350 -0.004 0.000 0.193 7 E C 1.925 178.580 176.600 0.092 0.000 0.989 7 E CA 0.748 57.198 56.400 0.083 0.000 0.800 7 E CB -0.383 29.392 29.700 0.124 0.000 0.746 7 E HN 0.473 nan 8.360 nan 0.000 0.452 8 L N 0.413 121.606 121.223 -0.051 0.000 2.056 8 L HA -0.035 4.303 4.340 -0.004 0.000 0.207 8 L C 2.054 178.778 176.870 -0.243 0.000 1.078 8 L CA 1.902 56.517 54.840 -0.374 0.000 0.749 8 L CB -0.810 40.843 42.059 -0.677 0.000 0.901 8 L HN 0.117 nan 8.230 nan 0.000 0.433 9 A N -0.423 122.316 122.820 -0.135 0.000 1.908 9 A HA -0.173 4.145 4.320 -0.004 0.000 0.218 9 A C 2.450 180.016 177.584 -0.030 0.000 1.181 9 A CA 1.996 54.003 52.037 -0.049 0.000 0.627 9 A CB -1.183 17.826 19.000 0.015 0.000 0.818 9 A HN 0.569 nan 8.150 nan 0.000 0.445 10 A N -0.311 122.501 122.820 -0.013 0.000 1.898 10 A HA 0.194 4.512 4.320 -0.004 0.000 0.216 10 A C 2.510 180.103 177.584 0.014 0.000 1.181 10 A CA 2.033 54.075 52.037 0.009 0.000 0.620 10 A CB -0.995 18.020 19.000 0.024 0.000 0.819 10 A HN 1.057 nan 8.150 nan 0.000 0.442 11 A N -0.499 122.324 122.820 0.006 0.000 1.902 11 A HA -0.120 4.198 4.320 -0.004 0.000 0.217 11 A C 2.267 179.867 177.584 0.028 0.000 1.181 11 A CA 1.816 53.877 52.037 0.040 0.000 0.623 11 A CB -0.549 18.440 19.000 -0.018 0.000 0.818 11 A HN 0.524 nan 8.150 nan 0.000 0.443 12 M N -0.943 118.588 119.600 -0.115 0.000 2.117 12 M HA -0.162 4.315 4.480 -0.004 0.000 0.262 12 M C 2.285 178.538 176.300 -0.078 0.000 1.065 12 M CA 2.039 57.242 55.300 -0.161 0.000 1.114 12 M CB -0.298 32.176 32.600 -0.209 0.000 1.361 12 M HN 0.472 nan 8.290 nan 0.000 0.408 13 K N 0.443 120.823 120.400 -0.033 0.000 2.057 13 K HA -0.143 4.175 4.320 -0.004 0.000 0.207 13 K C 2.004 178.598 176.600 -0.010 0.000 1.049 13 K CA 1.348 57.627 56.287 -0.013 0.000 0.931 13 K CB 0.026 32.531 32.500 0.007 0.000 0.714 13 K HN 0.229 nan 8.250 nan 0.000 0.440 14 R N -0.670 119.834 120.500 0.007 0.000 2.120 14 R HA -0.118 4.219 4.340 -0.004 0.000 0.234 14 R C 1.322 177.551 176.300 -0.118 0.000 1.123 14 R CA 1.415 57.489 56.100 -0.043 0.000 0.975 14 R CB -0.229 30.045 30.300 -0.043 0.000 0.866 14 R HN 0.376 nan 8.270 nan 0.000 0.446 15 H N -1.389 117.611 119.070 -0.117 0.000 2.524 15 H HA 0.189 4.743 4.556 -0.004 0.000 0.280 15 H C 0.976 176.195 175.328 -0.181 0.000 1.018 15 H CA 0.636 56.594 56.048 -0.149 0.000 1.165 15 H CB 0.746 30.395 29.762 -0.190 0.000 1.411 15 H HN 0.439 nan 8.280 nan 0.000 0.569 16 G N 0.244 109.009 108.800 -0.059 0.000 2.141 16 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.242 16 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.242 16 G C 1.009 175.843 174.900 -0.110 0.000 0.982 16 G CA 0.382 45.442 45.100 -0.067 0.000 0.662 16 G HN 0.437 nan 8.290 nan 0.000 0.527 17 L N 0.127 121.214 121.223 -0.227 0.000 2.313 17 L HA 0.146 4.484 4.340 -0.004 0.000 0.214 17 L C 1.299 178.116 176.870 -0.089 0.000 1.119 17 L CA 0.499 55.086 54.840 -0.422 0.000 0.809 17 L CB -0.087 41.420 42.059 -0.920 0.000 0.933 17 L HN 0.244 nan 8.230 nan 0.000 0.449 18 D N 0.893 121.312 120.400 0.031 0.000 2.382 18 D HA -0.054 4.584 4.640 -0.004 0.000 0.259 18 D C 0.681 177.088 176.300 0.178 0.000 1.224 18 D CA 0.439 54.525 54.000 0.144 0.000 0.894 18 D CB 0.239 41.098 40.800 0.099 0.000 1.127 18 D HN 0.040 nan 8.370 nan 0.000 0.487 19 N N 2.569 121.423 118.700 0.257 0.000 2.829 19 N HA -0.289 4.449 4.740 -0.004 0.000 0.250 19 N C -1.174 174.470 175.510 0.223 0.000 1.090 19 N CA 0.337 53.510 53.050 0.205 0.000 0.781 19 N CB -2.009 36.545 38.487 0.113 0.000 1.124 19 N HN 0.490 nan 8.380 nan 0.000 0.559 20 Y N 2.130 122.562 120.300 0.221 0.000 2.496 20 Y HA 0.254 4.802 4.550 -0.004 0.000 0.334 20 Y C 0.936 177.019 175.900 0.306 0.000 1.080 20 Y CA 0.098 58.313 58.100 0.193 0.000 1.355 20 Y CB 0.409 38.922 38.460 0.087 0.000 1.193 20 Y HN 0.136 nan 8.280 nan 0.000 0.523 21 R N 4.099 124.378 120.500 -0.370 0.000 3.627 21 R HA -0.214 4.124 4.340 -0.004 0.000 0.281 21 R C 0.979 177.203 176.300 -0.127 0.000 1.140 21 R CA 0.994 56.965 56.100 -0.216 0.000 0.761 21 R CB -2.263 27.939 30.300 -0.164 0.000 1.181 21 R HN 1.468 nan 8.270 nan 0.000 0.472 22 G N -1.660 107.082 108.800 -0.098 0.000 2.143 22 G HA2 -0.362 3.596 3.960 -0.004 0.000 0.249 22 G HA3 -0.362 3.596 3.960 -0.004 0.000 0.249 22 G C -0.339 174.396 174.900 -0.275 0.000 0.981 22 G CA 0.398 45.383 45.100 -0.193 0.000 0.665 22 G HN 0.365 nan 8.290 nan 0.000 0.528 23 Y N 2.051 122.422 120.300 0.119 0.000 2.342 23 Y HA 0.550 5.097 4.550 -0.004 0.000 0.338 23 Y C 1.136 177.169 175.900 0.223 0.000 0.965 23 Y CA -0.442 57.706 58.100 0.079 0.000 1.159 23 Y CB 1.310 39.696 38.460 -0.122 0.000 1.157 23 Y HN 0.389 nan 8.280 nan 0.000 0.486 24 S N 2.486 118.344 115.700 0.264 0.000 2.573 24 S HA -0.025 4.443 4.470 -0.004 0.000 0.277 24 S C 1.208 176.014 174.600 0.344 0.000 1.346 24 S CA -0.709 57.646 58.200 0.257 0.000 1.034 24 S CB 0.738 64.047 63.200 0.181 0.000 0.879 24 S HN 0.774 nan 8.310 nan 0.000 0.528 25 L N 3.084 124.500 121.223 0.322 0.000 2.051 25 L HA 0.027 4.365 4.340 -0.004 0.000 0.214 25 L C 2.427 179.478 176.870 0.302 0.000 1.076 25 L CA 2.551 57.594 54.840 0.338 0.000 0.758 25 L CB -1.508 40.668 42.059 0.195 0.000 0.890 25 L HN 1.005 nan 8.230 nan 0.000 0.433 26 G N -1.080 107.870 108.800 0.251 0.000 2.448 26 G HA2 -0.287 3.671 3.960 -0.004 0.000 0.219 26 G HA3 -0.287 3.671 3.960 -0.004 0.000 0.219 26 G C 1.466 176.498 174.900 0.222 0.000 1.127 26 G CA 0.737 46.001 45.100 0.274 0.000 0.766 26 G HN 0.489 nan 8.290 nan 0.000 0.552 27 N N 0.307 119.105 118.700 0.164 0.000 2.120 27 N HA -0.126 4.612 4.740 -0.004 0.000 0.188 27 N C 1.956 177.375 175.510 -0.152 0.000 1.024 27 N CA 1.276 54.362 53.050 0.059 0.000 0.852 27 N CB -0.290 38.157 38.487 -0.067 0.000 1.003 27 N HN 0.598 nan 8.380 nan 0.000 0.424 28 W N 1.126 122.392 121.300 -0.056 0.000 2.381 28 W HA -0.023 4.635 4.660 -0.004 0.000 0.301 28 W C 2.368 178.773 176.519 -0.191 0.000 1.205 28 W CA 0.054 57.276 57.345 -0.205 0.000 1.285 28 W CB -0.766 28.572 29.460 -0.203 0.000 1.133 28 W HN -0.196 nan 8.180 nan 0.000 0.521 29 V N -0.366 119.607 119.914 0.098 0.000 2.358 29 V HA -0.329 3.789 4.120 -0.004 0.000 0.246 29 V C 2.196 178.174 176.094 -0.193 0.000 1.047 29 V CA 1.715 64.029 62.300 0.023 0.000 1.035 29 V CB -1.255 30.640 31.823 0.119 0.000 0.658 29 V HN 0.429 nan 8.190 nan 0.000 0.452 30 c N 0.481 118.853 118.600 -0.380 0.000 2.429 30 c HA -0.129 4.439 4.570 -0.004 0.000 0.277 30 c C 3.106 177.000 174.090 -0.327 0.000 1.262 30 c CA 0.946 56.840 56.329 -0.724 0.000 1.733 30 c CB -1.216 41.037 42.510 -0.429 0.000 2.010 30 c HN 0.585 nan 8.230 nan 0.000 0.483 31 A N 0.396 123.130 122.820 -0.143 0.000 1.883 31 A HA 0.051 4.369 4.320 -0.004 0.000 0.217 31 A C 2.491 179.967 177.584 -0.180 0.000 1.186 31 A CA 2.412 54.375 52.037 -0.124 0.000 0.624 31 A CB -1.250 17.545 19.000 -0.341 0.000 0.822 31 A HN 0.873 nan 8.150 nan 0.000 0.444 32 A N -0.142 122.569 122.820 -0.182 0.000 1.933 32 A HA -0.161 4.157 4.320 -0.004 0.000 0.218 32 A C 2.058 179.502 177.584 -0.232 0.000 1.175 32 A CA 2.426 54.400 52.037 -0.105 0.000 0.628 32 A CB -0.428 18.587 19.000 0.026 0.000 0.814 32 A HN 0.505 nan 8.150 nan 0.000 0.444 33 K N -0.536 119.532 120.400 -0.552 0.000 2.032 33 K HA -0.119 4.199 4.320 -0.004 0.000 0.209 33 K C 1.259 177.311 176.600 -0.913 0.000 1.048 33 K CA 1.989 57.517 56.287 -1.265 0.000 0.927 33 K CB -0.628 30.831 32.500 -1.736 0.000 0.712 33 K HN 0.375 nan 8.250 nan 0.000 0.441 34 F N 0.985 120.714 119.950 -0.369 0.000 2.615 34 F HA 0.142 4.666 4.527 -0.004 0.000 0.297 34 F C 2.081 177.804 175.800 -0.129 0.000 1.124 34 F CA 0.440 58.309 58.000 -0.218 0.000 1.451 34 F CB 0.033 38.928 39.000 -0.176 0.000 1.103 34 F HN 0.064 nan 8.300 nan 0.000 0.569 35 E N -0.111 120.096 120.200 0.012 0.000 2.051 35 E HA -0.083 4.265 4.350 -0.004 0.000 0.189 35 E C 2.026 178.629 176.600 0.005 0.000 0.979 35 E CA 1.726 58.152 56.400 0.043 0.000 0.803 35 E CB -0.338 29.402 29.700 0.067 0.000 0.761 35 E HN 0.382 nan 8.360 nan 0.000 0.451 36 S N -0.782 114.888 115.700 -0.049 0.000 2.733 36 S HA 0.105 4.573 4.470 -0.004 0.000 0.247 36 S C 0.461 175.018 174.600 -0.072 0.000 1.043 36 S CA 0.075 58.259 58.200 -0.027 0.000 1.066 36 S CB 0.268 63.482 63.200 0.024 0.000 1.045 36 S HN 0.052 nan 8.310 nan 0.000 0.586 37 N N 1.215 119.783 118.700 -0.220 0.000 2.735 37 N HA -0.218 4.520 4.740 -0.004 0.000 0.248 37 N C -0.507 174.918 175.510 -0.141 0.000 1.083 37 N CA 0.911 53.765 53.050 -0.327 0.000 0.703 37 N CB -2.258 36.128 38.487 -0.169 0.000 1.005 37 N HN 0.561 nan 8.380 nan 0.000 0.550 38 F N -3.883 116.032 119.950 -0.059 0.000 2.953 38 F HA -0.268 4.256 4.527 -0.004 0.000 0.292 38 F C 0.801 176.653 175.800 0.086 0.000 0.747 38 F CA 0.631 58.634 58.000 0.004 0.000 1.222 38 F CB -2.094 36.932 39.000 0.043 0.000 1.457 38 F HN 0.382 nan 8.300 nan 0.000 0.383 39 N N 1.008 119.826 118.700 0.197 0.000 2.439 39 N HA 0.279 5.016 4.740 -0.004 0.000 0.249 39 N C 1.188 176.783 175.510 0.141 0.000 1.003 39 N CA 0.635 53.777 53.050 0.153 0.000 0.942 39 N CB 1.188 39.728 38.487 0.088 0.000 1.115 39 N HN 0.221 nan 8.380 nan 0.000 0.505 40 T N 0.767 115.423 114.554 0.168 0.000 3.007 40 T HA -0.109 4.238 4.350 -0.004 0.000 0.270 40 T C 0.976 175.743 174.700 0.112 0.000 1.107 40 T CA 1.181 63.370 62.100 0.148 0.000 1.118 40 T CB -0.056 68.918 68.868 0.176 0.000 0.889 40 T HN 0.578 nan 8.240 nan 0.000 0.506 41 Q N 0.626 120.483 119.800 0.094 0.000 2.319 41 Q HA 0.484 4.822 4.340 -0.004 0.000 0.202 41 Q C 0.787 176.832 176.000 0.075 0.000 0.896 41 Q CA -0.284 55.570 55.803 0.084 0.000 0.942 41 Q CB 0.283 29.059 28.738 0.064 0.000 1.083 41 Q HN 0.684 nan 8.270 nan 0.000 0.510 42 A N 1.786 124.647 122.820 0.069 0.000 2.546 42 A HA 0.231 4.548 4.320 -0.004 0.000 0.243 42 A C 0.375 177.973 177.584 0.024 0.000 1.063 42 A CA 0.400 52.462 52.037 0.042 0.000 0.757 42 A CB 0.051 19.075 19.000 0.040 0.000 0.991 42 A HN 0.228 nan 8.150 nan 0.000 0.503 43 T N -0.016 114.524 114.554 -0.023 0.000 2.912 43 T HA 0.587 4.935 4.350 -0.004 0.000 0.299 43 T C -0.873 173.759 174.700 -0.113 0.000 1.052 43 T CA -0.873 61.155 62.100 -0.120 0.000 0.996 43 T CB 1.470 70.242 68.868 -0.160 0.000 1.070 43 T HN 0.615 nan 8.240 nan 0.000 0.465 44 N N 1.230 119.836 118.700 -0.157 0.000 2.491 44 N HA 0.348 5.086 4.740 -0.004 0.000 0.274 44 N C -0.942 174.487 175.510 -0.135 0.000 1.023 44 N CA -0.683 52.304 53.050 -0.105 0.000 0.902 44 N CB 1.248 39.698 38.487 -0.063 0.000 1.267 44 N HN 0.532 nan 8.380 nan 0.000 0.503 45 R N 2.656 123.095 120.500 -0.102 0.000 2.202 45 R HA 0.354 4.691 4.340 -0.004 0.000 0.334 45 R C -0.375 175.892 176.300 -0.053 0.000 1.036 45 R CA -0.645 55.403 56.100 -0.087 0.000 0.878 45 R CB 0.452 30.714 30.300 -0.063 0.000 1.067 45 R HN 0.562 nan 8.270 nan 0.000 0.457 46 N N 0.593 119.265 118.700 -0.047 0.000 2.476 46 N HA 0.055 4.793 4.740 -0.004 0.000 0.275 46 N C 1.116 176.614 175.510 -0.022 0.000 1.190 46 N CA -0.144 52.886 53.050 -0.033 0.000 0.977 46 N CB 1.410 39.877 38.487 -0.033 0.000 1.200 46 N HN 0.506 nan 8.380 nan 0.000 0.515 47 T N -3.203 111.340 114.554 -0.018 0.000 3.118 47 T HA -0.086 4.262 4.350 -0.004 0.000 0.260 47 T C 0.661 175.355 174.700 -0.010 0.000 1.139 47 T CA 0.462 62.555 62.100 -0.012 0.000 1.085 47 T CB -0.207 68.654 68.868 -0.011 0.000 0.934 47 T HN 0.536 nan 8.240 nan 0.000 0.518 48 D N 0.549 120.941 120.400 -0.012 0.000 2.340 48 D HA 0.251 4.889 4.640 -0.004 0.000 0.220 48 D C 1.642 177.941 176.300 -0.001 0.000 1.039 48 D CA 0.435 54.430 54.000 -0.009 0.000 0.866 48 D CB -0.608 40.182 40.800 -0.017 0.000 0.913 48 D HN 0.529 nan 8.370 nan 0.000 0.523 49 G N -0.002 108.798 108.800 0.001 0.000 2.213 49 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.236 49 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.236 49 G C 0.412 175.325 174.900 0.023 0.000 0.991 49 G CA 0.350 45.458 45.100 0.012 0.000 0.629 49 G HN 0.848 nan 8.290 nan 0.000 0.517 50 S N -0.413 115.296 115.700 0.015 0.000 2.672 50 S HA 0.824 5.291 4.470 -0.004 0.000 0.276 50 S C -0.166 174.436 174.600 0.002 0.000 1.207 50 S CA 0.578 58.797 58.200 0.030 0.000 1.002 50 S CB 2.404 65.616 63.200 0.020 0.000 0.998 50 S HN 0.694 nan 8.310 nan 0.000 0.542 51 T N 1.551 116.110 114.554 0.008 0.000 2.912 51 T HA 0.466 4.814 4.350 -0.004 0.000 0.299 51 T C -1.762 172.828 174.700 -0.184 0.000 1.052 51 T CA -0.753 61.245 62.100 -0.170 0.000 0.996 51 T CB 1.439 70.097 68.868 -0.350 0.000 1.070 51 T HN 0.660 nan 8.240 nan 0.000 0.465 52 D N 1.804 122.058 120.400 -0.243 0.000 2.193 52 D HA 0.385 5.023 4.640 -0.004 0.000 0.244 52 D C -0.952 175.215 176.300 -0.223 0.000 1.064 52 D CA -0.053 53.889 54.000 -0.097 0.000 0.845 52 D CB 1.230 42.016 40.800 -0.022 0.000 1.148 52 D HN 0.431 nan 8.370 nan 0.000 0.464 53 Y N 0.411 120.759 120.300 0.080 0.000 2.376 53 Y HA 0.497 5.045 4.550 -0.004 0.000 0.340 53 Y C 1.140 177.085 175.900 0.076 0.000 0.965 53 Y CA -0.311 57.833 58.100 0.073 0.000 1.078 53 Y CB 2.178 40.681 38.460 0.073 0.000 1.193 53 Y HN 0.661 nan 8.280 nan 0.000 0.452 54 G N 1.961 110.885 108.800 0.206 0.000 2.681 54 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.220 54 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.220 54 G C 0.583 175.548 174.900 0.108 0.000 1.353 54 G CA -0.070 45.120 45.100 0.150 0.000 0.872 54 G HN 0.834 nan 8.290 nan 0.000 0.557 55 I N -0.230 120.388 120.570 0.080 0.000 2.423 55 I HA -0.001 4.167 4.170 -0.004 0.000 0.254 55 I C 2.046 178.179 176.117 0.028 0.000 1.151 55 I CA 1.601 62.931 61.300 0.050 0.000 1.421 55 I CB -0.122 37.880 38.000 0.004 0.000 1.079 55 I HN 0.375 nan 8.210 nan 0.000 0.431 56 L N 0.219 121.474 121.223 0.054 0.000 2.857 56 L HA 0.192 4.530 4.340 -0.004 0.000 0.249 56 L C 0.090 177.127 176.870 0.279 0.000 1.172 56 L CA -0.137 54.753 54.840 0.083 0.000 0.980 56 L CB 0.224 42.302 42.059 0.031 0.000 1.299 56 L HN 0.181 nan 8.230 nan 0.000 0.535 57 Q N 1.052 120.974 119.800 0.202 0.000 2.452 57 Q HA -0.180 4.158 4.340 -0.004 0.000 0.318 57 Q C -0.225 175.907 176.000 0.221 0.000 1.386 57 Q CA 0.951 56.868 55.803 0.190 0.000 0.872 57 Q CB -1.666 27.165 28.738 0.154 0.000 1.151 57 Q HN 0.497 nan 8.270 nan 0.000 0.417 58 I N 1.108 121.823 120.570 0.242 0.000 2.441 58 I HA 0.095 4.263 4.170 -0.004 0.000 0.287 58 I C 1.226 177.510 176.117 0.278 0.000 1.049 58 I CA -0.037 61.390 61.300 0.212 0.000 1.381 58 I CB 0.661 38.775 38.000 0.191 0.000 1.409 58 I HN 0.154 nan 8.210 nan 0.000 0.523 59 N N 3.735 122.608 118.700 0.288 0.000 2.518 59 N HA 0.039 4.777 4.740 -0.004 0.000 0.283 59 N C 0.918 176.618 175.510 0.316 0.000 1.119 59 N CA -0.140 53.068 53.050 0.262 0.000 0.983 59 N CB 1.419 39.990 38.487 0.140 0.000 1.139 59 N HN 0.689 nan 8.380 nan 0.000 0.465 60 S N 3.073 118.936 115.700 0.271 0.000 2.561 60 S HA -0.035 4.433 4.470 -0.004 0.000 0.225 60 S C 1.693 176.377 174.600 0.140 0.000 0.977 60 S CA 0.164 58.508 58.200 0.239 0.000 0.926 60 S CB 0.074 63.465 63.200 0.318 0.000 0.769 60 S HN 0.658 nan 8.310 nan 0.000 0.533 61 R N -0.185 120.370 120.500 0.091 0.000 2.055 61 R HA -0.006 4.332 4.340 -0.004 0.000 0.228 61 R C 1.418 177.814 176.300 0.160 0.000 1.143 61 R CA 1.692 57.845 56.100 0.088 0.000 0.945 61 R CB -0.171 30.144 30.300 0.025 0.000 0.841 61 R HN 0.535 nan 8.270 nan 0.000 0.429 62 W N -1.327 119.744 121.300 -0.381 0.000 2.762 62 W HA 0.142 4.800 4.660 -0.003 0.000 0.265 62 W C 1.370 177.434 176.519 -0.758 0.000 1.263 62 W CA -0.315 56.571 57.345 -0.766 0.000 1.411 62 W CB -0.630 28.029 29.460 -1.336 0.000 1.065 62 W HN 0.194 nan 8.180 nan 0.000 0.609 63 W N -0.724 120.704 121.300 0.214 0.000 2.777 63 W HA 0.178 4.838 4.660 0.000 0.000 0.260 63 W C 0.730 177.295 176.519 0.077 0.000 1.194 63 W CA 0.513 57.937 57.345 0.132 0.000 1.447 63 W CB -0.369 29.156 29.460 0.109 0.000 1.009 63 W HN -0.343 nan 8.180 nan 0.000 0.613 64 c N -0.281 118.465 118.600 0.243 0.000 2.994 64 c HA 0.646 5.213 4.570 -0.004 0.000 0.304 64 c C -0.555 173.567 174.090 0.054 0.000 1.273 64 c CA -1.280 55.117 56.329 0.114 0.000 1.537 64 c CB 0.994 43.540 42.510 0.060 0.000 2.001 64 c HN 0.156 nan 8.230 nan 0.000 0.471 65 N N 1.172 119.876 118.700 0.006 0.000 2.422 65 N HA 0.395 5.133 4.740 -0.004 0.000 0.266 65 N C 0.138 175.627 175.510 -0.036 0.000 1.007 65 N CA -0.078 52.971 53.050 -0.002 0.000 0.941 65 N CB 1.055 39.539 38.487 -0.003 0.000 1.115 65 N HN 0.886 nan 8.380 nan 0.000 0.492 66 D N 2.047 122.445 120.400 -0.003 0.000 2.433 66 D HA 0.181 4.819 4.640 -0.004 0.000 0.211 66 D C 1.064 177.384 176.300 0.032 0.000 1.114 66 D CA 0.263 54.264 54.000 0.003 0.000 0.837 66 D CB -0.380 40.466 40.800 0.077 0.000 0.984 66 D HN 0.654 nan 8.370 nan 0.000 0.505 67 G N 1.005 109.821 108.800 0.027 0.000 2.168 67 G HA2 -0.379 3.579 3.960 -0.004 0.000 0.263 67 G HA3 -0.379 3.579 3.960 -0.004 0.000 0.263 67 G C 1.168 176.089 174.900 0.034 0.000 0.977 67 G CA 0.461 45.576 45.100 0.025 0.000 0.659 67 G HN 0.457 nan 8.290 nan 0.000 0.533 68 R N -0.718 119.812 120.500 0.050 0.000 2.521 68 R HA 0.145 4.483 4.340 -0.004 0.000 0.289 68 R C -0.041 176.288 176.300 0.048 0.000 0.936 68 R CA 0.446 56.575 56.100 0.048 0.000 1.089 68 R CB 0.768 31.105 30.300 0.061 0.000 1.348 68 R HN 0.311 nan 8.270 nan 0.000 0.536 69 T N 3.317 117.904 114.554 0.054 0.000 2.767 69 T HA 0.324 4.672 4.350 -0.004 0.000 0.288 69 T C -2.477 172.247 174.700 0.040 0.000 0.963 69 T CA -1.420 60.712 62.100 0.053 0.000 1.019 69 T CB 1.867 70.780 68.868 0.075 0.000 0.923 69 T HN -0.078 nan 8.240 nan 0.000 0.468 70 P HA 0.331 nan 4.420 nan 0.000 0.271 70 P C 0.945 178.265 177.300 0.033 0.000 1.218 70 P CA 0.232 63.347 63.100 0.026 0.000 0.780 70 P CB 0.309 32.022 31.700 0.021 0.000 0.901 71 G N 1.097 109.911 108.800 0.024 0.000 2.160 71 G HA2 -0.259 3.698 3.960 -0.004 0.000 0.251 71 G HA3 -0.259 3.698 3.960 -0.004 0.000 0.251 71 G C 0.398 175.313 174.900 0.025 0.000 1.008 71 G CA 0.219 45.334 45.100 0.026 0.000 0.724 71 G HN 0.792 nan 8.290 nan 0.000 0.514 72 S N -0.708 115.002 115.700 0.017 0.000 2.537 72 S HA 0.395 4.863 4.470 -0.004 0.000 0.286 72 S C 1.769 176.345 174.600 -0.040 0.000 1.299 72 S CA 0.550 58.757 58.200 0.011 0.000 1.067 72 S CB 0.472 63.679 63.200 0.013 0.000 0.864 72 S HN 0.511 nan 8.310 nan 0.000 0.494 73 R N 3.078 123.531 120.500 -0.079 0.000 2.195 73 R HA 0.161 4.499 4.340 -0.004 0.000 0.197 73 R C 0.333 176.565 176.300 -0.114 0.000 0.990 73 R CA 0.275 56.275 56.100 -0.167 0.000 1.048 73 R CB -0.301 29.779 30.300 -0.367 0.000 0.997 73 R HN 0.764 nan 8.270 nan 0.000 0.502 74 N N 1.327 119.990 118.700 -0.060 0.000 2.688 74 N HA -0.172 4.566 4.740 -0.004 0.000 0.258 74 N C 0.193 175.710 175.510 0.013 0.000 1.016 74 N CA 0.200 53.251 53.050 0.001 0.000 0.747 74 N CB -1.008 37.481 38.487 0.003 0.000 0.895 74 N HN 0.279 nan 8.380 nan 0.000 0.543 75 L N -1.279 119.952 121.223 0.013 0.000 2.291 75 L HA -0.084 4.254 4.340 -0.004 0.000 0.214 75 L C 1.999 178.991 176.870 0.204 0.000 1.120 75 L CA 0.965 55.848 54.840 0.071 0.000 0.799 75 L CB -0.184 41.875 42.059 -0.000 0.000 0.925 75 L HN 0.479 nan 8.230 nan 0.000 0.446 76 c N -0.365 118.395 118.600 0.267 0.000 2.562 76 c HA 0.096 4.664 4.570 -0.004 0.000 0.266 76 c C 1.355 175.509 174.090 0.107 0.000 1.382 76 c CA -0.360 56.088 56.329 0.198 0.000 1.742 76 c CB -1.518 41.117 42.510 0.208 0.000 1.812 76 c HN 0.728 nan 8.230 nan 0.000 0.559 77 N N 0.897 119.646 118.700 0.081 0.000 2.727 77 N HA -0.192 4.545 4.740 -0.004 0.000 0.251 77 N C -0.600 174.930 175.510 0.034 0.000 1.040 77 N CA 1.098 54.174 53.050 0.044 0.000 0.712 77 N CB -1.370 37.138 38.487 0.035 0.000 0.912 77 N HN 0.772 nan 8.380 nan 0.000 0.545 78 I N -3.904 116.686 120.570 0.034 0.000 2.913 78 I HA 0.729 4.897 4.170 -0.004 0.000 0.302 78 I C -2.624 173.488 176.117 -0.008 0.000 1.246 78 I CA -2.298 59.011 61.300 0.014 0.000 1.010 78 I CB 2.592 40.602 38.000 0.017 0.000 1.259 78 I HN -0.227 nan 8.210 nan 0.000 0.434 79 P HA 0.155 nan 4.420 nan 0.000 0.271 79 P C 0.436 177.663 177.300 -0.123 0.000 1.218 79 P CA -0.219 62.843 63.100 -0.064 0.000 0.780 79 P CB 1.120 32.789 31.700 -0.052 0.000 0.901 80 c N 1.272 119.728 118.600 -0.240 0.000 2.419 80 c HA -0.115 4.453 4.570 -0.004 0.000 0.281 80 c C 2.886 176.711 174.090 -0.440 0.000 1.336 80 c CA 1.634 57.672 56.329 -0.485 0.000 1.770 80 c CB -1.871 39.969 42.510 -1.116 0.000 1.929 80 c HN 0.710 nan 8.230 nan 0.000 0.509 81 S N 1.874 117.416 115.700 -0.263 0.000 2.442 81 S HA -0.101 4.367 4.470 -0.004 0.000 0.236 81 S C 1.880 176.445 174.600 -0.058 0.000 1.007 81 S CA 1.287 59.416 58.200 -0.119 0.000 0.965 81 S CB -0.455 62.712 63.200 -0.056 0.000 0.773 81 S HN 0.642 nan 8.310 nan 0.000 0.504 82 A N 1.644 124.428 122.820 -0.061 0.000 2.070 82 A HA 0.231 4.548 4.320 -0.004 0.000 0.220 82 A C 2.101 179.680 177.584 -0.008 0.000 1.159 82 A CA 0.985 53.008 52.037 -0.024 0.000 0.656 82 A CB -0.701 18.287 19.000 -0.021 0.000 0.800 82 A HN 0.593 nan 8.150 nan 0.000 0.453 83 L N -0.939 120.275 121.223 -0.014 0.000 2.554 83 L HA 0.098 4.436 4.340 -0.004 0.000 0.226 83 L C 1.071 177.985 176.870 0.072 0.000 1.137 83 L CA 0.219 55.078 54.840 0.032 0.000 0.863 83 L CB -0.133 41.962 42.059 0.060 0.000 0.985 83 L HN 0.312 nan 8.230 nan 0.000 0.451 84 L N -1.202 120.061 121.223 0.067 0.000 2.791 84 L HA 0.180 4.518 4.340 -0.004 0.000 0.239 84 L C 1.013 177.924 176.870 0.068 0.000 1.203 84 L CA -0.187 54.709 54.840 0.092 0.000 1.002 84 L CB 0.302 42.431 42.059 0.116 0.000 1.295 84 L HN 0.045 nan 8.230 nan 0.000 0.504 85 S N -0.325 115.407 115.700 0.054 0.000 2.592 85 S HA 0.062 4.530 4.470 -0.004 0.000 0.271 85 S C 1.504 176.146 174.600 0.070 0.000 1.326 85 S CA 0.061 58.291 58.200 0.049 0.000 1.024 85 S CB 1.219 64.440 63.200 0.035 0.000 0.921 85 S HN 0.426 nan 8.310 nan 0.000 0.527 86 S N 1.954 117.690 115.700 0.060 0.000 2.453 86 S HA -0.043 4.425 4.470 -0.004 0.000 0.231 86 S C 0.408 175.083 174.600 0.126 0.000 1.005 86 S CA 0.433 58.676 58.200 0.073 0.000 0.949 86 S CB -0.377 62.828 63.200 0.008 0.000 0.774 86 S HN 0.799 nan 8.310 nan 0.000 0.510 87 D N 1.815 122.269 120.400 0.090 0.000 2.264 87 D HA 0.192 4.830 4.640 -0.004 0.000 0.250 87 D C 1.035 177.362 176.300 0.046 0.000 1.113 87 D CA -0.709 53.346 54.000 0.092 0.000 0.871 87 D CB 0.794 41.632 40.800 0.063 0.000 1.167 87 D HN 0.401 nan 8.370 nan 0.000 0.447 88 I N 0.623 121.178 120.570 -0.025 0.000 3.684 88 I HA 0.011 4.179 4.170 -0.004 0.000 0.304 88 I C 1.129 177.095 176.117 -0.252 0.000 1.278 88 I CA -0.171 61.024 61.300 -0.175 0.000 1.272 88 I CB -0.205 37.587 38.000 -0.346 0.000 1.029 88 I HN 0.154 nan 8.210 nan 0.000 0.458 89 T N 2.020 116.474 114.554 -0.166 0.000 2.635 89 T HA -0.229 4.119 4.350 -0.004 0.000 0.267 89 T C 2.156 176.804 174.700 -0.086 0.000 1.040 89 T CA 2.211 64.252 62.100 -0.098 0.000 1.156 89 T CB -0.351 68.579 68.868 0.104 0.000 0.863 89 T HN 0.634 nan 8.240 nan 0.000 0.430 90 A N 1.121 123.912 122.820 -0.047 0.000 1.933 90 A HA -0.087 4.231 4.320 -0.004 0.000 0.218 90 A C 2.638 180.192 177.584 -0.049 0.000 1.175 90 A CA 1.965 53.983 52.037 -0.032 0.000 0.628 90 A CB -0.867 18.127 19.000 -0.011 0.000 0.814 90 A HN 0.438 nan 8.150 nan 0.000 0.444 91 S N -0.492 115.168 115.700 -0.067 0.000 2.368 91 S HA -0.128 4.340 4.470 -0.004 0.000 0.225 91 S C 1.912 176.435 174.600 -0.128 0.000 1.030 91 S CA 1.432 59.593 58.200 -0.065 0.000 0.999 91 S CB -0.436 62.726 63.200 -0.064 0.000 0.844 91 S HN 0.354 nan 8.310 nan 0.000 0.459 92 V N 2.902 122.682 119.914 -0.223 0.000 2.295 92 V HA -0.178 3.940 4.120 -0.004 0.000 0.246 92 V C 2.140 178.080 176.094 -0.257 0.000 1.049 92 V CA 1.621 63.734 62.300 -0.313 0.000 1.024 92 V CB -0.811 30.765 31.823 -0.411 0.000 0.648 92 V HN 0.411 nan 8.190 nan 0.000 0.447 93 N N -0.569 118.034 118.700 -0.162 0.000 2.120 93 N HA -0.183 4.555 4.740 -0.004 0.000 0.188 93 N C 1.840 177.297 175.510 -0.089 0.000 1.024 93 N CA 1.796 54.776 53.050 -0.117 0.000 0.852 93 N CB -0.865 37.590 38.487 -0.054 0.000 1.003 93 N HN 0.566 nan 8.380 nan 0.000 0.424 94 c N 0.741 119.306 118.600 -0.058 0.000 2.457 94 c HA 0.219 4.787 4.570 -0.004 0.000 0.278 94 c C 2.707 176.754 174.090 -0.072 0.000 1.309 94 c CA 0.821 57.133 56.329 -0.027 0.000 1.735 94 c CB -1.209 41.314 42.510 0.021 0.000 1.992 94 c HN 0.456 nan 8.230 nan 0.000 0.493 95 A N 0.343 123.139 122.820 -0.040 0.000 1.972 95 A HA -0.163 4.155 4.320 -0.004 0.000 0.219 95 A C 2.204 179.809 177.584 0.035 0.000 1.169 95 A CA 1.699 53.798 52.037 0.104 0.000 0.635 95 A CB -0.541 18.506 19.000 0.078 0.000 0.810 95 A HN 0.754 nan 8.150 nan 0.000 0.446 96 K N -0.494 119.793 120.400 -0.187 0.000 2.097 96 K HA -0.167 4.151 4.320 -0.004 0.000 0.206 96 K C 2.144 178.777 176.600 0.055 0.000 1.049 96 K CA 1.574 57.713 56.287 -0.246 0.000 0.933 96 K CB -0.088 32.102 32.500 -0.517 0.000 0.717 96 K HN 0.345 nan 8.250 nan 0.000 0.442 97 K N 1.755 122.159 120.400 0.008 0.000 2.097 97 K HA -0.055 4.262 4.320 -0.004 0.000 0.205 97 K C 1.688 178.291 176.600 0.005 0.000 1.050 97 K CA 1.156 57.480 56.287 0.062 0.000 0.938 97 K CB -0.216 32.333 32.500 0.082 0.000 0.718 97 K HN 0.068 nan 8.250 nan 0.000 0.442 98 I N 0.006 120.434 120.570 -0.237 0.000 2.179 98 I HA -0.257 3.911 4.170 -0.004 0.000 0.242 98 I C 1.906 177.958 176.117 -0.108 0.000 1.088 98 I CA 1.068 62.040 61.300 -0.546 0.000 1.357 98 I CB -0.153 37.281 38.000 -0.943 0.000 1.051 98 I HN -0.057 nan 8.210 nan 0.000 0.409 99 V N -0.400 119.574 119.914 0.100 0.000 2.548 99 V HA -0.170 3.948 4.120 -0.004 0.000 0.249 99 V C 2.343 178.561 176.094 0.207 0.000 1.055 99 V CA 1.660 64.086 62.300 0.209 0.000 1.065 99 V CB -0.343 31.724 31.823 0.407 0.000 0.681 99 V HN 0.334 nan 8.190 nan 0.000 0.462 100 S N -0.362 115.471 115.700 0.221 0.000 2.453 100 S HA -0.099 4.369 4.470 -0.004 0.000 0.231 100 S C 1.219 175.912 174.600 0.155 0.000 1.005 100 S CA 0.780 59.088 58.200 0.180 0.000 0.949 100 S CB -0.245 63.071 63.200 0.193 0.000 0.774 100 S HN 0.523 nan 8.310 nan 0.000 0.510 101 D N 1.182 121.694 120.400 0.186 0.000 2.676 101 D HA 0.309 4.947 4.640 -0.004 0.000 0.239 101 D C 0.961 177.377 176.300 0.193 0.000 1.213 101 D CA 0.083 54.209 54.000 0.211 0.000 0.835 101 D CB -0.453 40.555 40.800 0.346 0.000 1.009 101 D HN 0.378 nan 8.370 nan 0.000 0.479 102 G N 2.072 110.961 108.800 0.148 0.000 2.256 102 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.272 102 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.272 102 G C -0.017 174.969 174.900 0.143 0.000 1.076 102 G CA 0.101 45.276 45.100 0.126 0.000 0.882 102 G HN 0.537 nan 8.290 nan 0.000 0.497 103 N N -0.351 118.432 118.700 0.139 0.000 2.240 103 N HA 0.701 5.439 4.740 -0.004 0.000 0.302 103 N C 0.644 176.196 175.510 0.070 0.000 1.106 103 N CA -0.300 52.809 53.050 0.099 0.000 0.778 103 N CB 1.955 40.505 38.487 0.106 0.000 1.431 103 N HN 0.310 nan 8.380 nan 0.000 0.479 104 G N 0.352 109.183 108.800 0.051 0.000 2.630 104 G HA2 0.214 4.172 3.960 -0.004 0.000 0.223 104 G HA3 0.214 4.172 3.960 -0.004 0.000 0.223 104 G C 0.823 175.593 174.900 -0.217 0.000 1.434 104 G CA -0.623 44.489 45.100 0.020 0.000 1.057 104 G HN 0.608 nan 8.290 nan 0.000 0.570 105 M N 0.784 119.981 119.600 -0.672 0.000 2.686 105 M HA -0.005 4.473 4.480 -0.004 0.000 0.246 105 M C 1.698 177.796 176.300 -0.336 0.000 1.096 105 M CA 0.294 55.075 55.300 -0.866 0.000 1.076 105 M CB -0.229 31.080 32.600 -2.152 0.000 1.504 105 M HN 0.404 nan 8.290 nan 0.000 0.524 106 N N 0.757 119.385 118.700 -0.120 0.000 2.520 106 N HA -0.042 4.696 4.740 -0.004 0.000 0.185 106 N C 1.574 177.103 175.510 0.032 0.000 1.068 106 N CA 0.811 53.948 53.050 0.145 0.000 0.911 106 N CB 0.124 38.700 38.487 0.148 0.000 0.961 106 N HN 0.352 nan 8.380 nan 0.000 0.446 107 A N 0.242 122.988 122.820 -0.123 0.000 2.067 107 A HA -0.089 4.228 4.320 -0.004 0.000 0.219 107 A C 0.595 177.923 177.584 -0.426 0.000 1.158 107 A CA 0.467 52.295 52.037 -0.349 0.000 0.661 107 A CB -0.112 18.485 19.000 -0.671 0.000 0.801 107 A HN 0.288 nan 8.150 nan 0.000 0.452 108 W N 0.103 121.376 121.300 -0.044 0.000 2.291 108 W HA 0.383 5.042 4.660 -0.002 0.000 0.312 108 W C 0.598 177.163 176.519 0.077 0.000 1.061 108 W CA -0.893 56.455 57.345 0.004 0.000 1.296 108 W CB 1.142 30.595 29.460 -0.011 0.000 1.223 108 W HN -0.042 nan 8.180 nan 0.000 0.421 109 V N 3.680 123.702 119.914 0.180 0.000 2.392 109 V HA -0.333 3.785 4.120 -0.004 0.000 0.249 109 V C 2.249 178.417 176.094 0.123 0.000 1.059 109 V CA 2.692 65.063 62.300 0.120 0.000 1.051 109 V CB -0.934 30.920 31.823 0.050 0.000 0.658 109 V HN 0.691 nan 8.190 nan 0.000 0.455 110 A N -1.327 121.590 122.820 0.161 0.000 2.014 110 A HA -0.234 4.084 4.320 -0.004 0.000 0.218 110 A C 1.912 179.546 177.584 0.084 0.000 1.163 110 A CA 1.499 53.594 52.037 0.098 0.000 0.652 110 A CB -0.743 18.341 19.000 0.140 0.000 0.808 110 A HN 0.749 nan 8.150 nan 0.000 0.449 111 W N 0.648 121.962 121.300 0.024 0.000 2.379 111 W HA -0.154 4.504 4.660 -0.004 0.000 0.307 111 W C 2.356 178.853 176.519 -0.037 0.000 1.200 111 W CA 1.916 59.239 57.345 -0.036 0.000 1.297 111 W CB -0.183 29.237 29.460 -0.066 0.000 1.140 111 W HN 0.274 nan 8.180 nan 0.000 0.507 112 R N 0.209 120.788 120.500 0.132 0.000 2.091 112 R HA -0.197 4.140 4.340 -0.004 0.000 0.238 112 R C 1.721 177.874 176.300 -0.244 0.000 1.136 112 R CA 2.059 58.105 56.100 -0.091 0.000 0.959 112 R CB -0.475 29.901 30.300 0.125 0.000 0.856 112 R HN 0.166 nan 8.270 nan 0.000 0.437 113 N N -0.320 118.276 118.700 -0.173 0.000 2.395 113 N HA -0.007 4.731 4.740 -0.004 0.000 0.175 113 N C 0.912 176.251 175.510 -0.284 0.000 1.029 113 N CA 0.862 53.797 53.050 -0.192 0.000 0.897 113 N CB 0.304 38.713 38.487 -0.131 0.000 0.991 113 N HN 0.270 nan 8.380 nan 0.000 0.441 114 R N -1.427 118.850 120.500 -0.372 0.000 2.469 114 R HA 0.340 4.678 4.340 -0.004 0.000 0.250 114 R C 0.771 176.815 176.300 -0.427 0.000 0.909 114 R CA 0.105 55.895 56.100 -0.516 0.000 1.050 114 R CB 0.467 30.175 30.300 -0.987 0.000 1.256 114 R HN 0.155 nan 8.270 nan 0.000 0.550 115 c N 0.612 118.936 118.600 -0.461 0.000 2.553 115 c HA 0.184 4.752 4.570 -0.004 0.000 0.447 115 c C 1.107 174.852 174.090 -0.575 0.000 1.351 115 c CA -0.431 55.637 56.329 -0.435 0.000 2.354 115 c CB 0.140 42.368 42.510 -0.471 0.000 2.905 115 c HN 0.259 nan 8.230 nan 0.000 0.554 116 K N 1.300 121.085 120.400 -1.025 0.000 2.484 116 K HA 0.306 4.624 4.320 -0.004 0.000 0.280 116 K C 1.118 177.500 176.600 -0.363 0.000 1.013 116 K CA 1.315 57.101 56.287 -0.835 0.000 1.029 116 K CB -0.152 31.753 32.500 -0.992 0.000 0.902 116 K HN 0.673 nan 8.250 nan 0.000 0.481 117 G N 2.377 111.058 108.800 -0.198 0.000 2.176 117 G HA2 -0.285 3.673 3.960 -0.004 0.000 0.253 117 G HA3 -0.285 3.673 3.960 -0.004 0.000 0.253 117 G C 0.142 175.001 174.900 -0.069 0.000 0.979 117 G CA 0.603 45.640 45.100 -0.104 0.000 0.641 117 G HN 0.875 nan 8.290 nan 0.000 0.530 118 T N -2.245 112.272 114.554 -0.062 0.000 2.948 118 T HA 0.563 4.910 4.350 -0.004 0.000 0.285 118 T C -0.248 174.479 174.700 0.046 0.000 1.019 118 T CA 0.200 62.298 62.100 -0.003 0.000 1.013 118 T CB 2.146 71.030 68.868 0.025 0.000 1.117 118 T HN 0.104 nan 8.240 nan 0.000 0.533 119 D N 1.410 121.842 120.400 0.053 0.000 2.470 119 D HA 0.119 4.757 4.640 -0.004 0.000 0.226 119 D C 1.579 177.953 176.300 0.123 0.000 1.196 119 D CA -0.519 53.517 54.000 0.060 0.000 0.979 119 D CB -0.117 40.692 40.800 0.014 0.000 1.059 119 D HN 0.512 nan 8.370 nan 0.000 0.515 120 V N 1.656 121.688 119.914 0.197 0.000 2.913 120 V HA -0.176 3.942 4.120 -0.004 0.000 0.260 120 V C 2.043 178.329 176.094 0.320 0.000 1.098 120 V CA 1.339 63.854 62.300 0.357 0.000 1.121 120 V CB -0.853 31.157 31.823 0.311 0.000 0.714 120 V HN 0.501 nan 8.190 nan 0.000 0.487 121 Q N 0.916 120.822 119.800 0.176 0.000 2.226 121 Q HA -0.132 4.206 4.340 -0.004 0.000 0.204 121 Q C 2.207 178.251 176.000 0.074 0.000 0.975 121 Q CA 1.676 57.557 55.803 0.130 0.000 0.866 121 Q CB -0.380 28.407 28.738 0.082 0.000 0.915 121 Q HN 0.758 nan 8.270 nan 0.000 0.440 122 A N -0.197 122.613 122.820 -0.017 0.000 2.024 122 A HA -0.187 4.131 4.320 -0.004 0.000 0.220 122 A C 1.287 178.725 177.584 -0.244 0.000 1.164 122 A CA 1.165 53.092 52.037 -0.184 0.000 0.643 122 A CB -0.974 17.819 19.000 -0.346 0.000 0.806 122 A HN 0.670 nan 8.150 nan 0.000 0.451 123 W N -0.167 121.181 121.300 0.080 0.000 2.678 123 W HA 0.122 4.780 4.660 -0.003 0.000 0.256 123 W C 1.696 178.259 176.519 0.074 0.000 1.280 123 W CA 0.805 58.205 57.345 0.092 0.000 1.345 123 W CB -0.070 29.462 29.460 0.119 0.000 1.118 123 W HN 0.509 nan 8.180 nan 0.000 0.629 124 I N -2.589 118.106 120.570 0.209 0.000 4.154 124 I HA 0.335 4.502 4.170 -0.004 0.000 0.334 124 I C 1.038 177.200 176.117 0.075 0.000 1.371 124 I CA -0.555 60.829 61.300 0.141 0.000 1.110 124 I CB -0.281 37.802 38.000 0.138 0.000 1.085 124 I HN -0.333 nan 8.210 nan 0.000 0.398 125 R N 2.163 122.687 120.500 0.041 0.000 2.570 125 R HA 0.314 4.652 4.340 -0.004 0.000 0.277 125 R C 1.258 177.563 176.300 0.008 0.000 1.039 125 R CA 1.497 57.605 56.100 0.013 0.000 1.065 125 R CB 0.410 30.697 30.300 -0.020 0.000 0.964 125 R HN 0.563 nan 8.270 nan 0.000 0.428 126 G N 2.513 111.319 108.800 0.011 0.000 2.225 126 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.254 126 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.254 126 G C 0.064 174.975 174.900 0.018 0.000 0.988 126 G CA 0.114 45.220 45.100 0.010 0.000 0.625 126 G HN 0.675 nan 8.290 nan 0.000 0.527 127 c N 0.694 119.310 118.600 0.027 0.000 2.539 127 c HA 0.792 5.360 4.570 -0.004 0.000 0.392 127 c C 1.593 175.698 174.090 0.025 0.000 1.269 127 c CA 0.232 56.578 56.329 0.029 0.000 2.250 127 c CB 1.291 43.825 42.510 0.039 0.000 2.584 127 c HN 1.027 nan 8.230 nan 0.000 0.589 128 R N 1.149 121.662 120.500 0.021 0.000 3.587 128 R HA -0.279 4.059 4.340 -0.004 0.000 0.556 128 R C 0.195 176.507 176.300 0.020 0.000 0.241 128 R CA 2.068 58.180 56.100 0.020 0.000 1.724 128 R CB -1.847 28.466 30.300 0.022 0.000 0.885 128 R HN 0.794 nan 8.270 nan 0.000 0.613 129 L N 0.000 121.236 121.223 0.021 0.000 2.949 129 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 129 L CA 0.000 54.854 54.840 0.023 0.000 0.813 129 L CB 0.000 42.077 42.059 0.030 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502