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 1jj3_1_B 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 0.000 176.612 176.600 0.020 0.000 0.988 1 K CA 0.000 56.263 56.287 -0.041 0.000 0.838 1 K CB 0.000 32.399 32.500 -0.168 0.000 1.064 2 V N 4.962 124.869 119.914 -0.011 0.000 2.311 2 V HA 0.409 4.529 4.120 0.000 0.000 0.275 2 V C -0.279 175.845 176.094 0.049 0.000 1.022 2 V CA -0.577 61.780 62.300 0.096 0.000 0.830 2 V CB 0.244 32.121 31.823 0.090 0.000 1.012 2 V HN 0.547 nan 8.190 nan 0.000 0.452 3 F N 2.535 122.509 119.950 0.040 0.000 2.450 3 F HA 0.551 5.078 4.527 0.000 0.000 0.339 3 F C 1.309 177.021 175.800 -0.148 0.000 1.146 3 F CA 0.540 58.494 58.000 -0.078 0.000 1.267 3 F CB 0.762 39.655 39.000 -0.177 0.000 1.178 3 F HN 0.529 nan 8.300 nan 0.000 0.585 4 G N 1.471 110.289 108.800 0.029 0.000 2.425 4 G HA2 0.272 4.232 3.960 0.000 0.000 0.302 4 G HA3 0.272 4.232 3.960 0.000 0.000 0.302 4 G C 0.680 175.433 174.900 -0.245 0.000 1.159 4 G CA -0.620 44.452 45.100 -0.047 0.000 0.865 4 G HN 0.763 nan 8.290 nan 0.000 0.515 5 R N 0.349 120.701 120.500 -0.247 0.000 2.115 5 R HA -0.170 4.170 4.340 0.000 0.000 0.239 5 R C 2.278 178.479 176.300 -0.165 0.000 1.133 5 R CA 2.435 58.354 56.100 -0.301 0.000 0.935 5 R CB -0.652 29.701 30.300 0.088 0.000 0.853 5 R HN 0.540 nan 8.270 nan 0.000 0.433 6 c N 0.428 118.999 118.600 -0.049 0.000 2.446 6 c HA -0.005 4.565 4.570 0.000 0.000 0.279 6 c C 2.503 176.585 174.090 -0.013 0.000 1.366 6 c CA 0.658 56.978 56.329 -0.014 0.000 1.763 6 c CB -0.754 41.761 42.510 0.009 0.000 1.929 6 c HN 0.670 nan 8.230 nan 0.000 0.509 7 E N 0.793 120.993 120.200 -0.001 0.000 2.077 7 E HA -0.234 4.116 4.350 0.000 0.000 0.193 7 E C 2.050 178.712 176.600 0.103 0.000 0.989 7 E CA 1.107 57.554 56.400 0.078 0.000 0.800 7 E CB -0.178 29.593 29.700 0.119 0.000 0.746 7 E HN 0.496 nan 8.360 nan 0.000 0.452 8 L N 0.888 122.094 121.223 -0.028 0.000 2.056 8 L HA -0.010 4.330 4.340 0.000 0.000 0.207 8 L C 2.310 179.060 176.870 -0.201 0.000 1.078 8 L CA 2.078 56.734 54.840 -0.307 0.000 0.749 8 L CB -0.747 40.964 42.059 -0.582 0.000 0.901 8 L HN 0.197 nan 8.230 nan 0.000 0.433 9 A N -0.343 122.408 122.820 -0.116 0.000 1.908 9 A HA -0.162 4.158 4.320 0.000 0.000 0.218 9 A C 2.463 180.032 177.584 -0.025 0.000 1.181 9 A CA 1.985 53.998 52.037 -0.039 0.000 0.627 9 A CB -1.210 17.800 19.000 0.016 0.000 0.818 9 A HN 0.578 nan 8.150 nan 0.000 0.445 10 A N -0.201 122.613 122.820 -0.011 0.000 1.877 10 A HA 0.141 4.461 4.320 0.000 0.000 0.216 10 A C 2.527 180.115 177.584 0.007 0.000 1.186 10 A CA 2.225 54.265 52.037 0.005 0.000 0.620 10 A CB -1.064 17.948 19.000 0.020 0.000 0.822 10 A HN 1.101 nan 8.150 nan 0.000 0.443 11 A N -0.715 122.114 122.820 0.016 0.000 1.902 11 A HA -0.100 4.220 4.320 0.000 0.000 0.217 11 A C 2.269 179.897 177.584 0.074 0.000 1.181 11 A CA 1.807 53.883 52.037 0.065 0.000 0.623 11 A CB -0.520 18.516 19.000 0.059 0.000 0.818 11 A HN 0.536 nan 8.150 nan 0.000 0.443 12 M N -0.992 118.573 119.600 -0.058 0.000 2.132 12 M HA -0.125 4.355 4.480 0.000 0.000 0.263 12 M C 2.277 178.528 176.300 -0.081 0.000 1.065 12 M CA 1.917 57.150 55.300 -0.112 0.000 1.122 12 M CB -0.269 32.229 32.600 -0.171 0.000 1.365 12 M HN 0.460 nan 8.290 nan 0.000 0.411 13 K N 0.593 120.964 120.400 -0.048 0.000 2.057 13 K HA -0.207 4.113 4.320 0.000 0.000 0.207 13 K C 2.096 178.664 176.600 -0.053 0.000 1.049 13 K CA 1.472 57.735 56.287 -0.039 0.000 0.931 13 K CB -0.082 32.411 32.500 -0.012 0.000 0.714 13 K HN 0.144 nan 8.250 nan 0.000 0.440 14 R N -0.389 120.077 120.500 -0.056 0.000 2.120 14 R HA -0.135 4.205 4.340 0.000 0.000 0.234 14 R C 1.015 177.179 176.300 -0.227 0.000 1.123 14 R CA 1.709 57.732 56.100 -0.128 0.000 0.975 14 R CB -0.120 30.096 30.300 -0.140 0.000 0.866 14 R HN 0.363 nan 8.270 nan 0.000 0.446 15 H N -1.474 117.520 119.070 -0.127 0.000 2.524 15 H HA 0.245 4.801 4.556 0.000 0.000 0.280 15 H C 0.689 175.896 175.328 -0.201 0.000 1.018 15 H CA 0.685 56.636 56.048 -0.160 0.000 1.165 15 H CB 0.955 30.601 29.762 -0.194 0.000 1.411 15 H HN 0.512 nan 8.280 nan 0.000 0.569 16 G N 0.548 109.290 108.800 -0.097 0.000 2.147 16 G HA2 -0.281 3.679 3.960 0.000 0.000 0.244 16 G HA3 -0.281 3.679 3.960 0.000 0.000 0.244 16 G C 0.887 175.681 174.900 -0.176 0.000 1.005 16 G CA 0.400 45.437 45.100 -0.107 0.000 0.713 16 G HN 0.457 nan 8.290 nan 0.000 0.515 17 L N -0.241 120.811 121.223 -0.284 0.000 2.446 17 L HA 0.151 4.491 4.340 0.000 0.000 0.219 17 L C 1.315 178.072 176.870 -0.188 0.000 1.116 17 L CA 0.301 54.839 54.840 -0.505 0.000 0.844 17 L CB 0.006 41.477 42.059 -0.981 0.000 0.970 17 L HN 0.266 nan 8.230 nan 0.000 0.457 18 D N 1.259 121.642 120.400 -0.028 0.000 2.412 18 D HA -0.068 4.572 4.640 0.000 0.000 0.257 18 D C 0.544 176.943 176.300 0.165 0.000 1.217 18 D CA 0.533 54.601 54.000 0.112 0.000 0.897 18 D CB 0.159 41.005 40.800 0.077 0.000 1.132 18 D HN 0.069 nan 8.370 nan 0.000 0.493 19 N N 2.245 121.099 118.700 0.255 0.000 2.850 19 N HA -0.298 4.442 4.740 0.000 0.000 0.249 19 N C -0.688 174.956 175.510 0.224 0.000 1.060 19 N CA 0.329 53.505 53.050 0.210 0.000 0.825 19 N CB -1.852 36.703 38.487 0.113 0.000 1.132 19 N HN 0.532 nan 8.380 nan 0.000 0.564 20 Y N 2.484 122.899 120.300 0.192 0.000 2.544 20 Y HA 0.086 4.636 4.550 0.000 0.000 0.330 20 Y C 1.258 177.328 175.900 0.283 0.000 1.136 20 Y CA 0.426 58.619 58.100 0.155 0.000 1.417 20 Y CB 0.475 38.955 38.460 0.033 0.000 1.229 20 Y HN 0.031 nan 8.280 nan 0.000 0.532 21 R N 3.924 124.248 120.500 -0.294 0.000 3.627 21 R HA -0.203 4.137 4.340 0.000 0.000 0.281 21 R C 0.983 177.238 176.300 -0.075 0.000 1.140 21 R CA 0.958 56.981 56.100 -0.130 0.000 0.761 21 R CB -2.188 28.145 30.300 0.053 0.000 1.181 21 R HN 1.444 nan 8.270 nan 0.000 0.472 22 G N -1.821 106.929 108.800 -0.085 0.000 2.148 22 G HA2 -0.375 3.585 3.960 0.000 0.000 0.254 22 G HA3 -0.375 3.585 3.960 0.000 0.000 0.254 22 G C -0.312 174.423 174.900 -0.275 0.000 0.981 22 G CA 0.514 45.498 45.100 -0.193 0.000 0.670 22 G HN 0.374 nan 8.290 nan 0.000 0.528 23 Y N 2.072 122.445 120.300 0.122 0.000 2.369 23 Y HA 0.544 5.094 4.550 0.000 0.000 0.337 23 Y C 1.139 177.179 175.900 0.233 0.000 0.961 23 Y CA -0.452 57.706 58.100 0.097 0.000 1.186 23 Y CB 1.233 39.634 38.460 -0.098 0.000 1.139 23 Y HN 0.380 nan 8.280 nan 0.000 0.494 24 S N 2.708 118.573 115.700 0.275 0.000 2.576 24 S HA 0.019 4.489 4.470 0.000 0.000 0.272 24 S C 1.352 176.161 174.600 0.348 0.000 1.352 24 S CA -0.661 57.694 58.200 0.259 0.000 1.021 24 S CB 0.681 63.992 63.200 0.184 0.000 0.887 24 S HN 0.892 nan 8.310 nan 0.000 0.542 25 L N 1.853 123.265 121.223 0.314 0.000 2.051 25 L HA -0.138 4.203 4.340 0.000 0.000 0.214 25 L C 2.693 179.747 176.870 0.306 0.000 1.076 25 L CA 2.016 57.056 54.840 0.334 0.000 0.758 25 L CB -1.414 40.761 42.059 0.192 0.000 0.890 25 L HN 1.065 nan 8.230 nan 0.000 0.433 26 G N -0.445 108.511 108.800 0.259 0.000 2.503 26 G HA2 -0.343 3.617 3.960 0.000 0.000 0.221 26 G HA3 -0.343 3.617 3.960 0.000 0.000 0.221 26 G C 1.341 176.373 174.900 0.221 0.000 1.131 26 G CA 0.981 46.255 45.100 0.291 0.000 0.756 26 G HN 0.429 nan 8.290 nan 0.000 0.572 27 N N 0.283 119.076 118.700 0.155 0.000 2.069 27 N HA -0.129 4.611 4.740 0.000 0.000 0.191 27 N C 2.012 177.370 175.510 -0.253 0.000 1.031 27 N CA 1.457 54.517 53.050 0.017 0.000 0.852 27 N CB -0.340 38.064 38.487 -0.138 0.000 1.018 27 N HN 0.612 nan 8.380 nan 0.000 0.423 28 W N 1.181 122.418 121.300 -0.104 0.000 2.388 28 W HA -0.030 4.630 4.660 0.000 0.000 0.294 28 W C 2.365 178.763 176.519 -0.202 0.000 1.212 28 W CA 0.088 57.286 57.345 -0.245 0.000 1.271 28 W CB -0.778 28.546 29.460 -0.228 0.000 1.126 28 W HN -0.185 nan 8.180 nan 0.000 0.535 29 V N -0.510 119.459 119.914 0.091 0.000 2.427 29 V HA -0.309 3.812 4.120 0.000 0.000 0.248 29 V C 2.166 178.143 176.094 -0.194 0.000 1.051 29 V CA 1.691 64.023 62.300 0.054 0.000 1.048 29 V CB -1.133 30.790 31.823 0.167 0.000 0.666 29 V HN 0.424 nan 8.190 nan 0.000 0.456 30 c N 0.423 118.761 118.600 -0.438 0.000 2.446 30 c HA -0.068 4.502 4.570 0.000 0.000 0.277 30 c C 3.095 176.928 174.090 -0.428 0.000 1.275 30 c CA 0.831 56.603 56.329 -0.927 0.000 1.727 30 c CB -1.162 40.959 42.510 -0.648 0.000 2.010 30 c HN 0.577 nan 8.230 nan 0.000 0.486 31 A N 0.512 123.215 122.820 -0.195 0.000 1.883 31 A HA 0.057 4.377 4.320 0.000 0.000 0.217 31 A C 2.496 179.962 177.584 -0.198 0.000 1.186 31 A CA 2.371 54.322 52.037 -0.143 0.000 0.624 31 A CB -1.272 17.492 19.000 -0.393 0.000 0.822 31 A HN 0.858 nan 8.150 nan 0.000 0.444 32 A N -0.179 122.519 122.820 -0.202 0.000 1.933 32 A HA -0.170 4.151 4.320 0.000 0.000 0.218 32 A C 2.059 179.449 177.584 -0.322 0.000 1.175 32 A CA 2.463 54.426 52.037 -0.123 0.000 0.628 32 A CB -0.426 18.610 19.000 0.061 0.000 0.814 32 A HN 0.488 nan 8.150 nan 0.000 0.444 33 K N -0.413 119.588 120.400 -0.665 0.000 2.009 33 K HA -0.117 4.203 4.320 0.000 0.000 0.210 33 K C 1.236 177.248 176.600 -0.981 0.000 1.049 33 K CA 1.989 57.458 56.287 -1.363 0.000 0.929 33 K CB -0.673 30.803 32.500 -1.707 0.000 0.714 33 K HN 0.383 nan 8.250 nan 0.000 0.440 34 F N 0.905 120.620 119.950 -0.391 0.000 2.664 34 F HA 0.162 4.689 4.527 0.000 0.000 0.296 34 F C 2.053 177.774 175.800 -0.132 0.000 1.125 34 F CA 0.405 58.271 58.000 -0.224 0.000 1.444 34 F CB 0.054 38.945 39.000 -0.181 0.000 1.114 34 F HN 0.070 nan 8.300 nan 0.000 0.576 35 E N -0.188 120.015 120.200 0.005 0.000 2.086 35 E HA -0.049 4.301 4.350 0.000 0.000 0.190 35 E C 1.892 178.500 176.600 0.013 0.000 0.975 35 E CA 1.572 58.003 56.400 0.051 0.000 0.813 35 E CB -0.192 29.555 29.700 0.079 0.000 0.768 35 E HN 0.378 nan 8.360 nan 0.000 0.457 36 S N -0.698 114.970 115.700 -0.053 0.000 2.817 36 S HA 0.109 4.579 4.470 0.000 0.000 0.262 36 S C 0.442 174.990 174.600 -0.085 0.000 1.051 36 S CA -0.138 58.043 58.200 -0.031 0.000 1.185 36 S CB 0.260 63.476 63.200 0.026 0.000 1.152 36 S HN 0.040 nan 8.310 nan 0.000 0.653 37 N N 1.238 119.784 118.700 -0.256 0.000 2.735 37 N HA -0.210 4.530 4.740 0.000 0.000 0.248 37 N C -0.566 174.823 175.510 -0.201 0.000 1.083 37 N CA 0.948 53.773 53.050 -0.374 0.000 0.703 37 N CB -2.152 36.234 38.487 -0.168 0.000 1.005 37 N HN 0.587 nan 8.380 nan 0.000 0.550 38 F N -3.152 116.778 119.950 -0.034 0.000 3.034 38 F HA -0.256 4.271 4.527 0.000 0.000 0.286 38 F C 0.867 176.738 175.800 0.117 0.000 0.804 38 F CA 0.542 58.562 58.000 0.034 0.000 1.161 38 F CB -2.057 36.989 39.000 0.076 0.000 1.317 38 F HN 0.322 nan 8.300 nan 0.000 0.453 39 N N 0.966 119.796 118.700 0.217 0.000 2.439 39 N HA 0.223 4.963 4.740 0.000 0.000 0.249 39 N C 1.262 176.873 175.510 0.167 0.000 1.003 39 N CA 0.734 53.890 53.050 0.178 0.000 0.942 39 N CB 1.243 39.792 38.487 0.104 0.000 1.115 39 N HN 0.244 nan 8.380 nan 0.000 0.505 40 T N 0.534 115.211 114.554 0.204 0.000 2.929 40 T HA -0.104 4.246 4.350 0.000 0.000 0.271 40 T C 1.034 175.813 174.700 0.132 0.000 1.085 40 T CA 1.138 63.345 62.100 0.178 0.000 1.125 40 T CB 0.073 69.067 68.868 0.210 0.000 0.874 40 T HN 0.472 nan 8.240 nan 0.000 0.494 41 Q N 0.622 120.489 119.800 0.111 0.000 2.319 41 Q HA 0.436 4.776 4.340 0.000 0.000 0.202 41 Q C 0.823 176.871 176.000 0.080 0.000 0.896 41 Q CA -0.036 55.823 55.803 0.095 0.000 0.942 41 Q CB 0.343 29.125 28.738 0.073 0.000 1.083 41 Q HN 0.716 nan 8.270 nan 0.000 0.510 42 A N 2.044 124.909 122.820 0.076 0.000 2.520 42 A HA 0.256 4.576 4.320 0.000 0.000 0.245 42 A C 0.458 178.056 177.584 0.022 0.000 1.072 42 A CA 0.455 52.519 52.037 0.046 0.000 0.761 42 A CB 0.035 19.063 19.000 0.046 0.000 1.004 42 A HN 0.213 nan 8.150 nan 0.000 0.499 43 T N 0.218 114.755 114.554 -0.029 0.000 2.912 43 T HA 0.574 4.924 4.350 0.000 0.000 0.299 43 T C -0.934 173.692 174.700 -0.122 0.000 1.052 43 T CA -0.845 61.174 62.100 -0.135 0.000 0.996 43 T CB 1.439 70.200 68.868 -0.178 0.000 1.070 43 T HN 0.708 nan 8.240 nan 0.000 0.465 44 N N 1.766 120.367 118.700 -0.165 0.000 2.519 44 N HA 0.293 5.033 4.740 0.000 0.000 0.286 44 N C -0.711 174.726 175.510 -0.121 0.000 1.079 44 N CA -0.625 52.365 53.050 -0.100 0.000 0.878 44 N CB 1.947 40.405 38.487 -0.048 0.000 1.375 44 N HN 0.741 nan 8.380 nan 0.000 0.514 45 R N 3.055 123.500 120.500 -0.091 0.000 2.390 45 R HA 0.244 4.584 4.340 0.000 0.000 0.291 45 R C -0.832 175.445 176.300 -0.039 0.000 1.070 45 R CA -0.050 56.006 56.100 -0.073 0.000 1.014 45 R CB 0.579 30.847 30.300 -0.053 0.000 1.007 45 R HN 0.571 nan 8.270 nan 0.000 0.466 46 N N 0.224 118.908 118.700 -0.027 0.000 2.483 46 N HA 0.158 4.898 4.740 0.000 0.000 0.285 46 N C 0.501 176.006 175.510 -0.009 0.000 1.210 46 N CA -0.449 52.595 53.050 -0.010 0.000 0.931 46 N CB 1.699 40.186 38.487 0.001 0.000 1.220 46 N HN 0.701 nan 8.380 nan 0.000 0.542 47 T N -3.205 111.346 114.554 -0.005 0.000 3.023 47 T HA -0.123 4.227 4.350 0.000 0.000 0.266 47 T C 0.840 175.536 174.700 -0.007 0.000 1.093 47 T CA 0.909 63.006 62.100 -0.005 0.000 1.129 47 T CB -0.391 68.475 68.868 -0.003 0.000 0.899 47 T HN 0.654 nan 8.240 nan 0.000 0.491 48 D N 0.956 121.352 120.400 -0.007 0.000 2.352 48 D HA 0.268 4.908 4.640 0.000 0.000 0.232 48 D C 1.626 177.914 176.300 -0.020 0.000 1.055 48 D CA 0.498 54.490 54.000 -0.014 0.000 0.891 48 D CB -0.769 40.023 40.800 -0.013 0.000 0.897 48 D HN 0.567 nan 8.370 nan 0.000 0.529 49 G N -0.346 108.445 108.800 -0.014 0.000 2.195 49 G HA2 -0.277 3.683 3.960 0.000 0.000 0.246 49 G HA3 -0.277 3.683 3.960 0.000 0.000 0.246 49 G C 0.461 175.359 174.900 -0.003 0.000 0.984 49 G CA 0.357 45.450 45.100 -0.013 0.000 0.633 49 G HN 0.842 nan 8.290 nan 0.000 0.525 50 S N -0.582 115.118 115.700 -0.001 0.000 2.707 50 S HA 0.845 5.315 4.470 0.000 0.000 0.276 50 S C -0.123 174.489 174.600 0.019 0.000 1.179 50 S CA 0.557 58.771 58.200 0.024 0.000 0.992 50 S CB 2.357 65.573 63.200 0.026 0.000 1.030 50 S HN 0.764 nan 8.310 nan 0.000 0.554 51 T N 1.135 115.716 114.554 0.044 0.000 2.916 51 T HA 0.451 4.801 4.350 0.000 0.000 0.305 51 T C -1.885 172.753 174.700 -0.103 0.000 1.119 51 T CA -0.772 61.259 62.100 -0.116 0.000 1.008 51 T CB 1.508 70.182 68.868 -0.323 0.000 1.129 51 T HN 0.646 nan 8.240 nan 0.000 0.480 52 D N 1.685 121.978 120.400 -0.178 0.000 2.198 52 D HA 0.414 5.054 4.640 0.000 0.000 0.245 52 D C -0.916 175.290 176.300 -0.156 0.000 1.079 52 D CA -0.028 53.955 54.000 -0.028 0.000 0.854 52 D CB 1.178 41.991 40.800 0.021 0.000 1.148 52 D HN 0.403 nan 8.370 nan 0.000 0.456 53 Y N 0.288 120.644 120.300 0.093 0.000 2.446 53 Y HA 0.509 5.059 4.550 0.000 0.000 0.345 53 Y C 1.162 177.114 175.900 0.086 0.000 0.984 53 Y CA -0.412 57.737 58.100 0.082 0.000 1.058 53 Y CB 2.150 40.656 38.460 0.077 0.000 1.220 53 Y HN 0.647 nan 8.280 nan 0.000 0.455 54 G N 1.678 110.619 108.800 0.235 0.000 2.741 54 G HA2 -0.297 3.663 3.960 0.000 0.000 0.222 54 G HA3 -0.297 3.663 3.960 0.000 0.000 0.222 54 G C 0.558 175.532 174.900 0.123 0.000 1.364 54 G CA -0.082 45.117 45.100 0.165 0.000 0.866 54 G HN 0.882 nan 8.290 nan 0.000 0.555 55 I N -1.166 119.461 120.570 0.095 0.000 2.423 55 I HA -0.047 4.123 4.170 0.000 0.000 0.254 55 I C 1.929 178.073 176.117 0.044 0.000 1.151 55 I CA 1.375 62.714 61.300 0.066 0.000 1.421 55 I CB -0.058 37.952 38.000 0.017 0.000 1.079 55 I HN 0.322 nan 8.210 nan 0.000 0.431 56 L N 0.489 121.758 121.223 0.077 0.000 2.857 56 L HA 0.244 4.584 4.340 0.000 0.000 0.249 56 L C 0.366 177.426 176.870 0.317 0.000 1.172 56 L CA 0.259 55.168 54.840 0.116 0.000 0.980 56 L CB -0.343 41.768 42.059 0.087 0.000 1.299 56 L HN 0.208 nan 8.230 nan 0.000 0.535 57 Q N 0.718 120.652 119.800 0.223 0.000 2.431 57 Q HA -0.223 4.117 4.340 0.000 0.000 0.344 57 Q C 0.009 176.154 176.000 0.242 0.000 1.384 57 Q CA 0.864 56.795 55.803 0.213 0.000 0.984 57 Q CB -1.593 27.251 28.738 0.177 0.000 1.204 57 Q HN 0.410 nan 8.270 nan 0.000 0.392 58 I N 1.121 121.845 120.570 0.256 0.000 2.496 58 I HA 0.058 4.228 4.170 0.000 0.000 0.285 58 I C 1.297 177.587 176.117 0.288 0.000 1.080 58 I CA -0.024 61.400 61.300 0.207 0.000 1.404 58 I CB 0.567 38.675 38.000 0.181 0.000 1.403 58 I HN 0.184 nan 8.210 nan 0.000 0.539 59 N N 3.826 122.708 118.700 0.303 0.000 2.529 59 N HA 0.007 4.747 4.740 0.000 0.000 0.278 59 N C 0.978 176.721 175.510 0.389 0.000 1.146 59 N CA -0.049 53.202 53.050 0.336 0.000 0.980 59 N CB 1.297 39.955 38.487 0.285 0.000 1.124 59 N HN 0.707 nan 8.380 nan 0.000 0.458 60 S N 3.235 119.117 115.700 0.303 0.000 2.522 60 S HA -0.059 4.411 4.470 0.000 0.000 0.227 60 S C 1.740 176.369 174.600 0.049 0.000 0.986 60 S CA 0.230 58.556 58.200 0.209 0.000 0.929 60 S CB 0.013 63.370 63.200 0.262 0.000 0.769 60 S HN 0.682 nan 8.310 nan 0.000 0.529 61 R N -0.295 120.206 120.500 0.002 0.000 2.127 61 R HA -0.039 4.301 4.340 0.000 0.000 0.238 61 R C 1.214 177.213 176.300 -0.502 0.000 1.134 61 R CA 2.010 57.963 56.100 -0.246 0.000 0.975 61 R CB -0.113 30.042 30.300 -0.242 0.000 0.865 61 R HN 0.639 nan 8.270 nan 0.000 0.447 62 W N -3.017 118.105 121.300 -0.296 0.000 3.283 62 W HA 0.196 4.856 4.660 0.000 0.000 0.235 62 W C 1.238 177.321 176.519 -0.727 0.000 1.123 62 W CA -0.746 56.208 57.345 -0.651 0.000 1.534 62 W CB -0.247 28.534 29.460 -1.132 0.000 0.839 62 W HN -0.005 nan 8.180 nan 0.000 0.734 63 W N 0.533 121.969 121.300 0.227 0.000 2.640 63 W HA 0.198 4.858 4.660 0.000 0.000 0.268 63 W C 0.971 177.530 176.519 0.067 0.000 1.263 63 W CA 0.415 57.837 57.345 0.129 0.000 1.344 63 W CB -0.480 29.040 29.460 0.099 0.000 1.093 63 W HN -0.263 nan 8.180 nan 0.000 0.603 64 c N -1.213 117.495 118.600 0.180 0.000 3.291 64 c HA 0.634 5.204 4.570 0.000 0.000 0.316 64 c C -0.752 173.337 174.090 -0.002 0.000 1.391 64 c CA -1.459 54.913 56.329 0.071 0.000 1.394 64 c CB 1.045 43.573 42.510 0.030 0.000 1.744 64 c HN 0.143 nan 8.230 nan 0.000 0.461 65 N N 0.790 119.467 118.700 -0.039 0.000 2.424 65 N HA 0.533 5.274 4.740 0.000 0.000 0.271 65 N C -0.257 175.206 175.510 -0.079 0.000 0.985 65 N CA -0.085 52.935 53.050 -0.049 0.000 0.921 65 N CB 1.069 39.533 38.487 -0.037 0.000 1.149 65 N HN 0.855 nan 8.380 nan 0.000 0.492 66 D N 1.995 122.364 120.400 -0.051 0.000 2.540 66 D HA 0.191 4.831 4.640 0.000 0.000 0.229 66 D C 1.009 177.310 176.300 0.001 0.000 1.250 66 D CA -0.069 53.910 54.000 -0.036 0.000 0.817 66 D CB -0.467 40.347 40.800 0.025 0.000 1.060 66 D HN 0.682 nan 8.370 nan 0.000 0.508 67 G N 2.222 111.015 108.800 -0.013 0.000 2.225 67 G HA2 -0.408 3.552 3.960 0.000 0.000 0.272 67 G HA3 -0.408 3.552 3.960 0.000 0.000 0.272 67 G C 0.940 175.837 174.900 -0.003 0.000 0.996 67 G CA 1.000 46.094 45.100 -0.011 0.000 0.710 67 G HN 0.681 nan 8.290 nan 0.000 0.522 68 R N -1.805 118.699 120.500 0.006 0.000 2.526 68 R HA 0.241 4.581 4.340 0.000 0.000 0.346 68 R C -0.164 176.135 176.300 -0.002 0.000 0.926 68 R CA 0.287 56.391 56.100 0.006 0.000 1.147 68 R CB 0.102 30.416 30.300 0.024 0.000 1.629 68 R HN 0.182 nan 8.270 nan 0.000 0.516 69 T N 4.948 119.496 114.554 -0.010 0.000 2.743 69 T HA 0.317 4.667 4.350 0.000 0.000 0.293 69 T C -2.489 172.167 174.700 -0.073 0.000 0.945 69 T CA -1.374 60.706 62.100 -0.032 0.000 1.030 69 T CB 1.656 70.510 68.868 -0.025 0.000 0.912 69 T HN 0.107 nan 8.240 nan 0.000 0.483 70 P HA 0.052 nan 4.420 nan 0.000 0.262 70 P C 1.190 178.397 177.300 -0.156 0.000 1.182 70 P CA 0.652 63.692 63.100 -0.100 0.000 0.761 70 P CB 0.378 32.025 31.700 -0.088 0.000 0.795 71 G N 3.282 111.994 108.800 -0.147 0.000 3.019 71 G HA2 -0.402 3.558 3.960 0.000 0.000 0.231 71 G HA3 -0.402 3.558 3.960 0.000 0.000 0.231 71 G C 0.567 175.327 174.900 -0.233 0.000 1.225 71 G CA 0.847 45.832 45.100 -0.191 0.000 0.845 71 G HN 0.938 nan 8.290 nan 0.000 0.527 72 S N 1.591 117.122 115.700 -0.281 0.000 4.684 72 S HA -0.144 4.326 4.470 0.000 0.000 0.558 72 S C 1.303 175.761 174.600 -0.237 0.000 0.881 72 S CA 1.369 59.398 58.200 -0.286 0.000 1.166 72 S CB 0.024 63.127 63.200 -0.162 0.000 2.091 72 S HN 0.718 nan 8.310 nan 0.000 0.346 73 R N 2.854 123.178 120.500 -0.293 0.000 2.650 73 R HA 0.363 4.703 4.340 0.000 0.000 0.232 73 R C 0.646 176.895 176.300 -0.085 0.000 1.247 73 R CA -0.455 55.558 56.100 -0.145 0.000 1.061 73 R CB -0.122 30.149 30.300 -0.047 0.000 1.279 73 R HN 0.805 nan 8.270 nan 0.000 0.549 74 N N 0.345 119.026 118.700 -0.031 0.000 2.732 74 N HA 0.061 4.801 4.740 0.000 0.000 0.230 74 N C -0.039 175.496 175.510 0.040 0.000 1.487 74 N CA 0.022 53.076 53.050 0.006 0.000 0.765 74 N CB 0.063 38.550 38.487 0.001 0.000 1.384 74 N HN 0.221 nan 8.380 nan 0.000 0.530 75 L N -0.126 121.119 121.223 0.038 0.000 2.261 75 L HA 0.002 4.342 4.340 0.000 0.000 0.216 75 L C 1.646 178.627 176.870 0.186 0.000 1.114 75 L CA 1.272 56.160 54.840 0.081 0.000 0.777 75 L CB -0.345 41.688 42.059 -0.043 0.000 0.910 75 L HN 0.544 nan 8.230 nan 0.000 0.440 76 c N -0.894 117.839 118.600 0.222 0.000 2.855 76 c HA 0.196 4.766 4.570 0.000 0.000 0.279 76 c C 1.288 175.440 174.090 0.103 0.000 1.270 76 c CA -0.840 55.601 56.329 0.187 0.000 1.702 76 c CB -1.845 40.798 42.510 0.221 0.000 1.949 76 c HN 0.671 nan 8.230 nan 0.000 0.618 77 N N 1.951 120.699 118.700 0.080 0.000 2.686 77 N HA -0.208 4.532 4.740 0.000 0.000 0.261 77 N C -0.554 174.975 175.510 0.032 0.000 1.001 77 N CA 1.013 54.090 53.050 0.045 0.000 0.764 77 N CB -0.783 37.727 38.487 0.038 0.000 0.898 77 N HN 0.813 nan 8.380 nan 0.000 0.544 78 I N -3.217 117.371 120.570 0.029 0.000 2.918 78 I HA 0.644 4.814 4.170 0.000 0.000 0.301 78 I C -2.909 173.198 176.117 -0.017 0.000 1.312 78 I CA -2.117 59.188 61.300 0.008 0.000 1.007 78 I CB 2.546 40.554 38.000 0.014 0.000 1.281 78 I HN -0.205 nan 8.210 nan 0.000 0.440 79 P HA 0.189 nan 4.420 nan 0.000 0.278 79 P C 0.420 177.639 177.300 -0.136 0.000 1.238 79 P CA -0.232 62.823 63.100 -0.075 0.000 0.794 79 P CB 1.606 33.271 31.700 -0.058 0.000 0.955 80 c N 1.339 119.784 118.600 -0.259 0.000 2.419 80 c HA -0.118 4.452 4.570 0.000 0.000 0.281 80 c C 2.958 176.789 174.090 -0.432 0.000 1.336 80 c CA 1.754 57.768 56.329 -0.524 0.000 1.770 80 c CB -1.913 39.891 42.510 -1.177 0.000 1.929 80 c HN 0.721 nan 8.230 nan 0.000 0.509 81 S N 1.802 117.354 115.700 -0.247 0.000 2.419 81 S HA -0.096 4.374 4.470 0.000 0.000 0.233 81 S C 1.897 176.471 174.600 -0.044 0.000 1.016 81 S CA 1.295 59.436 58.200 -0.098 0.000 0.974 81 S CB -0.459 62.714 63.200 -0.045 0.000 0.786 81 S HN 0.640 nan 8.310 nan 0.000 0.492 82 A N 1.625 124.413 122.820 -0.054 0.000 2.067 82 A HA 0.250 4.570 4.320 0.000 0.000 0.219 82 A C 2.113 179.694 177.584 -0.005 0.000 1.158 82 A CA 0.933 52.957 52.037 -0.021 0.000 0.661 82 A CB -0.701 18.285 19.000 -0.022 0.000 0.801 82 A HN 0.584 nan 8.150 nan 0.000 0.452 83 L N -0.928 120.290 121.223 -0.010 0.000 2.552 83 L HA 0.079 4.419 4.340 0.000 0.000 0.227 83 L C 1.243 178.165 176.870 0.086 0.000 1.146 83 L CA 0.274 55.138 54.840 0.039 0.000 0.858 83 L CB -0.140 41.959 42.059 0.067 0.000 0.969 83 L HN 0.334 nan 8.230 nan 0.000 0.451 84 L N -1.501 119.771 121.223 0.082 0.000 2.769 84 L HA 0.169 4.510 4.340 0.000 0.000 0.240 84 L C 1.106 178.026 176.870 0.083 0.000 1.163 84 L CA -0.170 54.736 54.840 0.109 0.000 0.962 84 L CB 0.362 42.500 42.059 0.132 0.000 1.258 84 L HN 0.057 nan 8.230 nan 0.000 0.513 85 S N -0.930 114.808 115.700 0.065 0.000 2.603 85 S HA 0.136 4.607 4.470 0.000 0.000 0.268 85 S C 1.388 176.040 174.600 0.087 0.000 1.317 85 S CA -0.374 57.861 58.200 0.058 0.000 1.012 85 S CB 1.461 64.684 63.200 0.038 0.000 0.926 85 S HN 0.200 nan 8.310 nan 0.000 0.539 86 S N 1.369 117.113 115.700 0.074 0.000 2.481 86 S HA -0.009 4.461 4.470 0.000 0.000 0.231 86 S C 0.320 175.009 174.600 0.148 0.000 0.996 86 S CA 0.414 58.667 58.200 0.089 0.000 0.942 86 S CB -0.282 62.924 63.200 0.009 0.000 0.768 86 S HN 0.811 nan 8.310 nan 0.000 0.520 87 D N 1.867 122.324 120.400 0.096 0.000 2.347 87 D HA 0.125 4.765 4.640 0.000 0.000 0.235 87 D C 0.908 177.223 176.300 0.026 0.000 1.149 87 D CA -0.554 53.495 54.000 0.081 0.000 0.850 87 D CB 0.322 41.153 40.800 0.052 0.000 1.061 87 D HN 0.342 nan 8.370 nan 0.000 0.487 88 I N 0.948 121.501 120.570 -0.027 0.000 3.605 88 I HA 0.006 4.176 4.170 0.000 0.000 0.301 88 I C 1.044 176.955 176.117 -0.343 0.000 1.267 88 I CA -0.184 61.010 61.300 -0.177 0.000 1.236 88 I CB -0.308 37.521 38.000 -0.285 0.000 1.010 88 I HN 0.091 nan 8.210 nan 0.000 0.491 89 T N 1.865 116.237 114.554 -0.303 0.000 2.635 89 T HA -0.215 4.135 4.350 0.000 0.000 0.267 89 T C 2.169 176.758 174.700 -0.184 0.000 1.040 89 T CA 2.131 64.055 62.100 -0.295 0.000 1.156 89 T CB -0.245 68.603 68.868 -0.033 0.000 0.863 89 T HN 0.664 nan 8.240 nan 0.000 0.430 90 A N 1.170 123.929 122.820 -0.103 0.000 1.877 90 A HA -0.107 4.213 4.320 0.000 0.000 0.216 90 A C 2.644 180.184 177.584 -0.074 0.000 1.186 90 A CA 2.078 54.078 52.037 -0.063 0.000 0.620 90 A CB -0.953 18.030 19.000 -0.029 0.000 0.822 90 A HN 0.441 nan 8.150 nan 0.000 0.443 91 S N -0.531 115.115 115.700 -0.091 0.000 2.356 91 S HA -0.137 4.333 4.470 0.000 0.000 0.223 91 S C 1.920 176.436 174.600 -0.141 0.000 1.032 91 S CA 1.495 59.649 58.200 -0.077 0.000 1.005 91 S CB -0.479 62.676 63.200 -0.076 0.000 0.867 91 S HN 0.345 nan 8.310 nan 0.000 0.449 92 V N 2.941 122.704 119.914 -0.253 0.000 2.295 92 V HA -0.164 3.956 4.120 0.000 0.000 0.246 92 V C 2.129 178.047 176.094 -0.292 0.000 1.049 92 V CA 1.566 63.661 62.300 -0.342 0.000 1.024 92 V CB -0.799 30.761 31.823 -0.439 0.000 0.648 92 V HN 0.416 nan 8.190 nan 0.000 0.447 93 N N -0.573 118.004 118.700 -0.206 0.000 2.120 93 N HA -0.186 4.554 4.740 0.000 0.000 0.188 93 N C 1.844 177.291 175.510 -0.105 0.000 1.024 93 N CA 1.796 54.757 53.050 -0.149 0.000 0.852 93 N CB -0.862 37.577 38.487 -0.079 0.000 1.003 93 N HN 0.539 nan 8.380 nan 0.000 0.424 94 c N 0.887 119.448 118.600 -0.065 0.000 2.466 94 c HA 0.163 4.733 4.570 0.000 0.000 0.278 94 c C 2.770 176.821 174.090 -0.065 0.000 1.288 94 c CA 0.873 57.191 56.329 -0.018 0.000 1.722 94 c CB -1.212 41.316 42.510 0.029 0.000 2.017 94 c HN 0.475 nan 8.230 nan 0.000 0.488 95 A N 0.252 123.052 122.820 -0.033 0.000 1.978 95 A HA -0.198 4.122 4.320 0.000 0.000 0.220 95 A C 2.176 179.806 177.584 0.077 0.000 1.170 95 A CA 1.798 53.916 52.037 0.136 0.000 0.636 95 A CB -0.553 18.490 19.000 0.071 0.000 0.810 95 A HN 0.765 nan 8.150 nan 0.000 0.448 96 K N -0.252 120.056 120.400 -0.154 0.000 2.097 96 K HA -0.115 4.205 4.320 0.000 0.000 0.206 96 K C 2.008 178.670 176.600 0.104 0.000 1.049 96 K CA 1.505 57.688 56.287 -0.172 0.000 0.933 96 K CB -0.124 32.054 32.500 -0.537 0.000 0.717 96 K HN 0.443 nan 8.250 nan 0.000 0.442 97 K N 0.659 121.075 120.400 0.026 0.000 2.062 97 K HA -0.028 4.292 4.320 0.000 0.000 0.205 97 K C 2.122 178.704 176.600 -0.030 0.000 1.051 97 K CA 0.994 57.324 56.287 0.071 0.000 0.941 97 K CB -0.062 32.516 32.500 0.129 0.000 0.719 97 K HN 0.082 nan 8.250 nan 0.000 0.440 98 I N 0.604 120.979 120.570 -0.325 0.000 2.179 98 I HA -0.253 3.917 4.170 0.000 0.000 0.242 98 I C 2.315 178.303 176.117 -0.215 0.000 1.088 98 I CA 0.963 61.858 61.300 -0.674 0.000 1.357 98 I CB -0.246 37.114 38.000 -1.065 0.000 1.051 98 I HN -0.029 nan 8.210 nan 0.000 0.409 99 V N -0.081 119.884 119.914 0.085 0.000 2.913 99 V HA -0.178 3.942 4.120 0.000 0.000 0.260 99 V C 1.920 178.121 176.094 0.179 0.000 1.098 99 V CA 1.937 64.366 62.300 0.215 0.000 1.121 99 V CB -0.126 31.995 31.823 0.496 0.000 0.714 99 V HN 0.367 nan 8.190 nan 0.000 0.487 100 S N -0.758 115.039 115.700 0.162 0.000 2.556 100 S HA 0.047 4.517 4.470 0.000 0.000 0.216 100 S C 1.224 175.875 174.600 0.085 0.000 0.970 100 S CA 0.408 58.684 58.200 0.128 0.000 0.912 100 S CB 0.088 63.382 63.200 0.157 0.000 0.790 100 S HN 0.689 nan 8.310 nan 0.000 0.504 101 D N 1.158 121.599 120.400 0.069 0.000 2.363 101 D HA 0.156 4.796 4.640 0.000 0.000 0.226 101 D C 1.435 177.754 176.300 0.031 0.000 1.020 101 D CA 0.937 54.980 54.000 0.072 0.000 0.892 101 D CB -0.083 40.802 40.800 0.140 0.000 0.900 101 D HN 0.448 nan 8.370 nan 0.000 0.531 102 G N 0.202 109.019 108.800 0.027 0.000 2.255 102 G HA2 -0.251 3.710 3.960 0.000 0.000 0.196 102 G HA3 -0.251 3.710 3.960 0.000 0.000 0.196 102 G C 0.804 175.715 174.900 0.018 0.000 0.998 102 G CA 0.093 45.203 45.100 0.017 0.000 0.656 102 G HN 0.293 nan 8.290 nan 0.000 0.490 103 N N 0.511 119.217 118.700 0.011 0.000 2.238 103 N HA 0.459 5.199 4.740 0.000 0.000 0.235 103 N C 1.465 176.990 175.510 0.025 0.000 1.209 103 N CA 1.605 54.665 53.050 0.015 0.000 0.879 103 N CB 0.401 38.882 38.487 -0.010 0.000 1.136 103 N HN 1.391 nan 8.380 nan 0.000 0.517 104 G N 1.339 110.170 108.800 0.052 0.000 2.594 104 G HA2 -0.360 3.600 3.960 0.000 0.000 0.297 104 G HA3 -0.360 3.600 3.960 0.000 0.000 0.297 104 G C 0.770 175.572 174.900 -0.163 0.000 1.273 104 G CA 0.499 45.649 45.100 0.083 0.000 0.974 104 G HN 0.307 nan 8.290 nan 0.000 0.552 105 M N 1.548 120.778 119.600 -0.616 0.000 2.618 105 M HA 0.069 4.549 4.480 0.000 0.000 0.240 105 M C 1.790 177.900 176.300 -0.317 0.000 1.123 105 M CA 0.218 55.008 55.300 -0.849 0.000 1.060 105 M CB -0.259 30.927 32.600 -2.357 0.000 1.535 105 M HN 0.439 nan 8.290 nan 0.000 0.507 106 N N 0.833 119.506 118.700 -0.044 0.000 2.550 106 N HA -0.017 4.723 4.740 0.000 0.000 0.186 106 N C 1.491 177.046 175.510 0.075 0.000 1.110 106 N CA 0.636 53.809 53.050 0.204 0.000 0.912 106 N CB 0.159 38.759 38.487 0.188 0.000 0.968 106 N HN 0.346 nan 8.380 nan 0.000 0.448 107 A N -0.165 122.600 122.820 -0.091 0.000 2.119 107 A HA -0.059 4.261 4.320 0.000 0.000 0.217 107 A C 0.602 177.966 177.584 -0.367 0.000 1.153 107 A CA 0.277 52.132 52.037 -0.303 0.000 0.692 107 A CB -0.097 18.534 19.000 -0.615 0.000 0.799 107 A HN 0.259 nan 8.150 nan 0.000 0.458 108 W N 0.048 121.322 121.300 -0.044 0.000 2.311 108 W HA 0.329 4.989 4.660 0.000 0.000 0.317 108 W C 1.132 177.705 176.519 0.089 0.000 1.065 108 W CA -0.787 56.561 57.345 0.005 0.000 1.364 108 W CB 1.137 30.572 29.460 -0.043 0.000 1.233 108 W HN 0.047 nan 8.180 nan 0.000 0.409 109 V N 5.044 125.076 119.914 0.197 0.000 2.324 109 V HA -0.333 3.787 4.120 0.000 0.000 0.250 109 V C 2.004 178.181 176.094 0.138 0.000 1.060 109 V CA 3.088 65.472 62.300 0.140 0.000 1.042 109 V CB -0.360 31.513 31.823 0.082 0.000 0.650 109 V HN 0.595 nan 8.190 nan 0.000 0.450 110 A N -1.272 121.653 122.820 0.175 0.000 1.933 110 A HA -0.257 4.063 4.320 0.000 0.000 0.218 110 A C 1.937 179.573 177.584 0.088 0.000 1.175 110 A CA 1.902 54.008 52.037 0.116 0.000 0.628 110 A CB -1.070 18.029 19.000 0.165 0.000 0.814 110 A HN 0.874 nan 8.150 nan 0.000 0.444 111 W N 0.618 121.925 121.300 0.013 0.000 2.355 111 W HA -0.153 4.507 4.660 0.000 0.000 0.309 111 W C 2.396 178.883 176.519 -0.053 0.000 1.206 111 W CA 1.951 59.262 57.345 -0.057 0.000 1.284 111 W CB -0.192 29.209 29.460 -0.098 0.000 1.145 111 W HN 0.280 nan 8.180 nan 0.000 0.502 112 R N 0.242 120.790 120.500 0.080 0.000 2.120 112 R HA -0.170 4.170 4.340 0.000 0.000 0.234 112 R C 1.411 177.580 176.300 -0.217 0.000 1.123 112 R CA 1.784 57.825 56.100 -0.099 0.000 0.975 112 R CB -0.515 29.855 30.300 0.117 0.000 0.866 112 R HN 0.212 nan 8.270 nan 0.000 0.446 113 N N -0.101 118.495 118.700 -0.172 0.000 2.405 113 N HA 0.003 4.743 4.740 0.000 0.000 0.175 113 N C 0.871 176.205 175.510 -0.293 0.000 1.051 113 N CA 0.727 53.661 53.050 -0.193 0.000 0.899 113 N CB 0.347 38.755 38.487 -0.132 0.000 1.000 113 N HN 0.252 nan 8.380 nan 0.000 0.451 114 R N -1.481 118.782 120.500 -0.396 0.000 2.521 114 R HA 0.335 4.676 4.340 0.000 0.000 0.289 114 R C 0.804 176.846 176.300 -0.430 0.000 0.936 114 R CA 0.024 55.799 56.100 -0.542 0.000 1.089 114 R CB 0.534 30.181 30.300 -1.088 0.000 1.348 114 R HN 0.108 nan 8.270 nan 0.000 0.536 115 c N 0.290 118.597 118.600 -0.488 0.000 2.553 115 c HA 0.193 4.763 4.570 0.000 0.000 0.447 115 c C 0.947 174.667 174.090 -0.618 0.000 1.351 115 c CA -0.499 55.557 56.329 -0.456 0.000 2.354 115 c CB 0.082 42.283 42.510 -0.515 0.000 2.905 115 c HN 0.256 nan 8.230 nan 0.000 0.554 116 K N 1.395 121.112 120.400 -1.137 0.000 2.504 116 K HA 0.270 4.591 4.320 0.000 0.000 0.278 116 K C 1.188 177.554 176.600 -0.390 0.000 1.025 116 K CA 1.312 57.005 56.287 -0.990 0.000 1.093 116 K CB -0.241 31.601 32.500 -1.095 0.000 0.873 116 K HN 0.683 nan 8.250 nan 0.000 0.483 117 G N 2.495 111.182 108.800 -0.187 0.000 2.184 117 G HA2 -0.321 3.639 3.960 0.000 0.000 0.264 117 G HA3 -0.321 3.639 3.960 0.000 0.000 0.264 117 G C 0.250 175.119 174.900 -0.051 0.000 0.975 117 G CA 0.780 45.830 45.100 -0.083 0.000 0.642 117 G HN 0.858 nan 8.290 nan 0.000 0.536 118 T N -2.400 112.124 114.554 -0.051 0.000 2.884 118 T HA 0.537 4.888 4.350 0.000 0.000 0.277 118 T C 0.009 174.745 174.700 0.059 0.000 0.976 118 T CA 0.293 62.396 62.100 0.006 0.000 0.956 118 T CB 1.826 70.713 68.868 0.032 0.000 1.113 118 T HN 0.081 nan 8.240 nan 0.000 0.554 119 D N 0.843 121.286 120.400 0.070 0.000 2.558 119 D HA 0.180 4.820 4.640 0.000 0.000 0.221 119 D C 1.573 177.958 176.300 0.142 0.000 1.143 119 D CA -0.387 53.660 54.000 0.078 0.000 1.010 119 D CB -0.379 40.441 40.800 0.034 0.000 1.068 119 D HN 0.512 nan 8.370 nan 0.000 0.511 120 V N 1.308 121.352 119.914 0.216 0.000 2.867 120 V HA -0.222 3.898 4.120 0.000 0.000 0.260 120 V C 1.962 178.258 176.094 0.336 0.000 1.099 120 V CA 1.524 64.052 62.300 0.380 0.000 1.122 120 V CB -0.890 31.132 31.823 0.332 0.000 0.708 120 V HN 0.485 nan 8.190 nan 0.000 0.490 121 Q N 0.730 120.645 119.800 0.191 0.000 2.364 121 Q HA -0.086 4.254 4.340 0.000 0.000 0.209 121 Q C 2.158 178.215 176.000 0.094 0.000 0.977 121 Q CA 1.410 57.299 55.803 0.144 0.000 0.885 121 Q CB -0.347 28.448 28.738 0.094 0.000 0.941 121 Q HN 0.782 nan 8.270 nan 0.000 0.464 122 A N -0.259 122.576 122.820 0.025 0.000 2.019 122 A HA -0.163 4.157 4.320 0.000 0.000 0.219 122 A C 1.212 178.661 177.584 -0.225 0.000 1.164 122 A CA 0.932 52.882 52.037 -0.144 0.000 0.644 122 A CB -0.902 17.935 19.000 -0.272 0.000 0.805 122 A HN 0.661 nan 8.150 nan 0.000 0.449 123 W N 0.135 121.486 121.300 0.084 0.000 2.699 123 W HA 0.095 4.755 4.660 0.000 0.000 0.249 123 W C 1.520 178.084 176.519 0.074 0.000 1.280 123 W CA 0.834 58.236 57.345 0.094 0.000 1.345 123 W CB -0.140 29.393 29.460 0.122 0.000 1.128 123 W HN 0.495 nan 8.180 nan 0.000 0.642 124 I N -1.907 118.781 120.570 0.196 0.000 4.009 124 I HA 0.342 4.512 4.170 0.000 0.000 0.331 124 I C 0.944 177.100 176.117 0.066 0.000 1.462 124 I CA -0.659 60.721 61.300 0.132 0.000 1.117 124 I CB -0.372 37.707 38.000 0.132 0.000 1.091 124 I HN -0.291 nan 8.210 nan 0.000 0.410 125 R N 2.016 122.534 120.500 0.030 0.000 2.537 125 R HA 0.330 4.671 4.340 0.000 0.000 0.280 125 R C 1.241 177.542 176.300 0.002 0.000 1.058 125 R CA 1.478 57.578 56.100 0.001 0.000 1.057 125 R CB 0.460 30.737 30.300 -0.039 0.000 0.973 125 R HN 0.556 nan 8.270 nan 0.000 0.438 126 G N 2.647 111.450 108.800 0.005 0.000 2.284 126 G HA2 -0.312 3.648 3.960 0.000 0.000 0.247 126 G HA3 -0.312 3.648 3.960 0.000 0.000 0.247 126 G C 0.074 174.981 174.900 0.013 0.000 1.012 126 G CA 0.144 45.247 45.100 0.005 0.000 0.618 126 G HN 0.702 nan 8.290 nan 0.000 0.521 127 c N 1.460 120.073 118.600 0.022 0.000 2.534 127 c HA 0.793 5.363 4.570 0.000 0.000 0.385 127 c C 0.793 174.896 174.090 0.022 0.000 1.264 127 c CA -0.502 55.842 56.329 0.024 0.000 2.342 127 c CB 1.071 43.602 42.510 0.035 0.000 2.564 127 c HN 0.449 nan 8.230 nan 0.000 0.603 128 R N 1.883 122.394 120.500 0.018 0.000 2.674 128 R HA 0.321 4.661 4.340 0.000 0.000 0.270 128 R C -1.040 175.269 176.300 0.015 0.000 1.492 128 R CA -0.284 55.826 56.100 0.016 0.000 1.624 128 R CB -0.087 30.220 30.300 0.012 0.000 1.307 128 R HN 0.567 nan 8.270 nan 0.000 0.683 129 L N 0.000 121.234 121.223 0.019 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.849 54.840 0.015 0.000 0.813 129 L CB 0.000 42.070 42.059 0.018 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502