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 1yl0_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 0.000 176.583 176.600 -0.028 0.000 0.988 1 K CA 0.000 56.242 56.287 -0.076 0.000 0.838 1 K CB 0.000 32.372 32.500 -0.213 0.000 1.064 2 V N 4.989 124.874 119.914 -0.048 0.000 2.333 2 V HA 0.402 4.514 4.120 -0.012 0.000 0.274 2 V C -0.242 175.849 176.094 -0.004 0.000 1.028 2 V CA -0.516 61.818 62.300 0.056 0.000 0.851 2 V CB 0.293 32.156 31.823 0.067 0.000 1.000 2 V HN 0.551 nan 8.190 nan 0.000 0.456 3 F N 2.682 122.654 119.950 0.036 0.000 2.410 3 F HA 0.563 5.091 4.527 0.002 0.000 0.334 3 F C 1.282 176.993 175.800 -0.148 0.000 1.134 3 F CA 0.533 58.486 58.000 -0.078 0.000 1.227 3 F CB 0.925 39.826 39.000 -0.165 0.000 1.194 3 F HN 0.546 nan 8.300 nan 0.000 0.571 4 G N 2.003 110.826 108.800 0.038 0.000 2.476 4 G HA2 0.240 4.193 3.960 -0.012 0.000 0.286 4 G HA3 0.240 4.193 3.960 -0.012 0.000 0.286 4 G C 0.696 175.449 174.900 -0.245 0.000 1.177 4 G CA -0.586 44.488 45.100 -0.043 0.000 0.870 4 G HN 0.777 nan 8.290 nan 0.000 0.528 5 R N 0.142 120.504 120.500 -0.230 0.000 2.103 5 R HA -0.155 4.178 4.340 -0.012 0.000 0.234 5 R C 2.405 178.593 176.300 -0.186 0.000 1.132 5 R CA 2.381 58.304 56.100 -0.296 0.000 0.925 5 R CB -0.756 29.586 30.300 0.071 0.000 0.842 5 R HN 0.542 nan 8.270 nan 0.000 0.430 6 c N 0.626 119.191 118.600 -0.059 0.000 2.435 6 c HA -0.039 4.524 4.570 -0.012 0.000 0.279 6 c C 2.556 176.628 174.090 -0.031 0.000 1.321 6 c CA 0.841 57.154 56.329 -0.027 0.000 1.752 6 c CB -0.871 41.640 42.510 0.003 0.000 1.959 6 c HN 0.679 nan 8.230 nan 0.000 0.500 7 E N 0.681 120.874 120.200 -0.012 0.000 2.058 7 E HA -0.252 4.091 4.350 -0.012 0.000 0.194 7 E C 2.046 178.681 176.600 0.058 0.000 0.997 7 E CA 1.231 57.673 56.400 0.070 0.000 0.801 7 E CB -0.201 29.584 29.700 0.141 0.000 0.746 7 E HN 0.507 nan 8.360 nan 0.000 0.450 8 L N 0.848 122.017 121.223 -0.090 0.000 2.056 8 L HA -0.036 4.296 4.340 -0.012 0.000 0.207 8 L C 2.302 179.004 176.870 -0.280 0.000 1.078 8 L CA 2.091 56.676 54.840 -0.424 0.000 0.749 8 L CB -0.774 40.897 42.059 -0.647 0.000 0.901 8 L HN 0.200 nan 8.230 nan 0.000 0.433 9 A N -0.216 122.500 122.820 -0.174 0.000 1.892 9 A HA -0.219 4.093 4.320 -0.012 0.000 0.218 9 A C 2.473 180.022 177.584 -0.060 0.000 1.188 9 A CA 2.279 54.267 52.037 -0.081 0.000 0.631 9 A CB -1.334 17.655 19.000 -0.017 0.000 0.822 9 A HN 0.591 nan 8.150 nan 0.000 0.447 10 A N -0.397 122.399 122.820 -0.039 0.000 1.902 10 A HA 0.153 4.466 4.320 -0.012 0.000 0.217 10 A C 2.519 180.097 177.584 -0.010 0.000 1.181 10 A CA 2.219 54.249 52.037 -0.012 0.000 0.623 10 A CB -1.033 17.973 19.000 0.010 0.000 0.818 10 A HN 1.128 nan 8.150 nan 0.000 0.443 11 A N -0.522 122.279 122.820 -0.032 0.000 1.902 11 A HA -0.117 4.195 4.320 -0.012 0.000 0.217 11 A C 2.267 179.849 177.584 -0.004 0.000 1.181 11 A CA 1.826 53.860 52.037 -0.005 0.000 0.623 11 A CB -0.537 18.387 19.000 -0.127 0.000 0.818 11 A HN 0.537 nan 8.150 nan 0.000 0.443 12 M N -0.916 118.596 119.600 -0.147 0.000 2.132 12 M HA -0.129 4.344 4.480 -0.012 0.000 0.263 12 M C 2.272 178.509 176.300 -0.105 0.000 1.065 12 M CA 1.928 57.118 55.300 -0.184 0.000 1.122 12 M CB -0.308 32.149 32.600 -0.238 0.000 1.365 12 M HN 0.466 nan 8.290 nan 0.000 0.411 13 K N 0.693 121.057 120.400 -0.060 0.000 2.097 13 K HA -0.192 4.121 4.320 -0.012 0.000 0.206 13 K C 2.171 178.750 176.600 -0.034 0.000 1.049 13 K CA 1.339 57.604 56.287 -0.037 0.000 0.933 13 K CB -0.107 32.386 32.500 -0.012 0.000 0.717 13 K HN 0.187 nan 8.250 nan 0.000 0.442 14 R N -0.252 120.237 120.500 -0.019 0.000 2.148 14 R HA -0.122 4.211 4.340 -0.012 0.000 0.227 14 R C 0.846 177.050 176.300 -0.161 0.000 1.103 14 R CA 1.522 57.579 56.100 -0.072 0.000 0.983 14 R CB -0.118 30.141 30.300 -0.068 0.000 0.874 14 R HN 0.356 nan 8.270 nan 0.000 0.451 15 H N -1.215 117.773 119.070 -0.136 0.000 2.536 15 H HA 0.221 4.768 4.556 -0.014 0.000 0.276 15 H C 0.811 176.016 175.328 -0.205 0.000 1.019 15 H CA 0.761 56.708 56.048 -0.169 0.000 1.159 15 H CB 0.767 30.404 29.762 -0.208 0.000 1.373 15 H HN 0.547 nan 8.280 nan 0.000 0.584 16 G N 0.339 109.084 108.800 -0.091 0.000 2.136 16 G HA2 -0.285 3.667 3.960 -0.012 0.000 0.242 16 G HA3 -0.285 3.667 3.960 -0.012 0.000 0.242 16 G C 0.969 175.784 174.900 -0.142 0.000 0.989 16 G CA 0.443 45.489 45.100 -0.089 0.000 0.682 16 G HN 0.457 nan 8.290 nan 0.000 0.522 17 L N -0.048 121.016 121.223 -0.266 0.000 2.341 17 L HA 0.151 4.484 4.340 -0.012 0.000 0.214 17 L C 1.342 178.118 176.870 -0.157 0.000 1.115 17 L CA 0.526 55.082 54.840 -0.472 0.000 0.820 17 L CB -0.033 41.472 42.059 -0.924 0.000 0.944 17 L HN 0.304 nan 8.230 nan 0.000 0.452 18 D N 1.108 121.497 120.400 -0.017 0.000 2.382 18 D HA -0.029 4.604 4.640 -0.012 0.000 0.259 18 D C 0.452 176.851 176.300 0.165 0.000 1.224 18 D CA 0.537 54.604 54.000 0.112 0.000 0.894 18 D CB -0.083 40.761 40.800 0.074 0.000 1.127 18 D HN 0.189 nan 8.370 nan 0.000 0.487 19 N N 1.638 120.489 118.700 0.252 0.000 2.878 19 N HA -0.310 4.422 4.740 -0.012 0.000 0.247 19 N C -0.810 174.837 175.510 0.229 0.000 1.021 19 N CA 0.082 53.258 53.050 0.209 0.000 0.873 19 N CB -1.452 37.103 38.487 0.112 0.000 1.128 19 N HN 0.482 nan 8.380 nan 0.000 0.571 20 Y N 2.455 122.878 120.300 0.205 0.000 2.650 20 Y HA 0.016 4.559 4.550 -0.011 0.000 0.331 20 Y C 1.038 177.120 175.900 0.304 0.000 1.165 20 Y CA 0.438 58.641 58.100 0.172 0.000 1.473 20 Y CB 0.319 38.809 38.460 0.051 0.000 1.224 20 Y HN 0.022 nan 8.280 nan 0.000 0.533 21 R N 3.959 124.294 120.500 -0.275 0.000 3.641 21 R HA -0.207 4.126 4.340 -0.012 0.000 0.286 21 R C 1.011 177.309 176.300 -0.003 0.000 1.153 21 R CA 0.975 57.013 56.100 -0.103 0.000 0.775 21 R CB -2.185 28.149 30.300 0.057 0.000 1.215 21 R HN 1.444 nan 8.270 nan 0.000 0.474 22 G N -1.544 107.237 108.800 -0.032 0.000 2.179 22 G HA2 -0.376 3.577 3.960 -0.012 0.000 0.260 22 G HA3 -0.376 3.577 3.960 -0.012 0.000 0.260 22 G C -0.222 174.553 174.900 -0.210 0.000 0.977 22 G CA 0.500 45.517 45.100 -0.138 0.000 0.641 22 G HN 0.373 nan 8.290 nan 0.000 0.533 23 Y N 2.380 122.755 120.300 0.125 0.000 2.404 23 Y HA 0.518 5.061 4.550 -0.012 0.000 0.344 23 Y C 1.217 177.249 175.900 0.220 0.000 0.970 23 Y CA -0.291 57.868 58.100 0.099 0.000 1.180 23 Y CB 1.126 39.553 38.460 -0.056 0.000 1.138 23 Y HN 0.368 nan 8.280 nan 0.000 0.510 24 S N 3.129 118.979 115.700 0.250 0.000 2.568 24 S HA 0.011 4.474 4.470 -0.012 0.000 0.282 24 S C 1.348 176.142 174.600 0.323 0.000 1.338 24 S CA -0.724 57.621 58.200 0.242 0.000 1.045 24 S CB 0.741 64.040 63.200 0.166 0.000 0.873 24 S HN 0.929 nan 8.310 nan 0.000 0.516 25 L N 2.642 124.044 121.223 0.299 0.000 2.064 25 L HA -0.145 4.188 4.340 -0.012 0.000 0.216 25 L C 2.534 179.567 176.870 0.273 0.000 1.077 25 L CA 2.113 57.136 54.840 0.305 0.000 0.766 25 L CB -1.270 40.891 42.059 0.170 0.000 0.890 25 L HN 1.034 nan 8.230 nan 0.000 0.435 26 G N -0.660 108.280 108.800 0.232 0.000 2.469 26 G HA2 -0.331 3.622 3.960 -0.012 0.000 0.220 26 G HA3 -0.331 3.622 3.960 -0.012 0.000 0.220 26 G C 1.341 176.361 174.900 0.200 0.000 1.136 26 G CA 0.977 46.230 45.100 0.255 0.000 0.759 26 G HN 0.454 nan 8.290 nan 0.000 0.562 27 N N 0.191 118.984 118.700 0.155 0.000 2.084 27 N HA -0.114 4.618 4.740 -0.012 0.000 0.190 27 N C 2.006 177.390 175.510 -0.210 0.000 1.030 27 N CA 1.312 54.393 53.050 0.052 0.000 0.849 27 N CB -0.308 38.154 38.487 -0.042 0.000 1.012 27 N HN 0.593 nan 8.380 nan 0.000 0.423 28 W N 1.157 122.392 121.300 -0.109 0.000 2.388 28 W HA -0.024 4.628 4.660 -0.012 0.000 0.294 28 W C 2.331 178.707 176.519 -0.237 0.000 1.212 28 W CA 0.079 57.268 57.345 -0.261 0.000 1.271 28 W CB -0.716 28.596 29.460 -0.246 0.000 1.126 28 W HN -0.186 nan 8.180 nan 0.000 0.535 29 V N -0.569 119.375 119.914 0.049 0.000 2.453 29 V HA -0.300 3.813 4.120 -0.012 0.000 0.247 29 V C 2.172 178.086 176.094 -0.301 0.000 1.048 29 V CA 1.657 63.949 62.300 -0.013 0.000 1.049 29 V CB -1.041 30.832 31.823 0.083 0.000 0.672 29 V HN 0.420 nan 8.190 nan 0.000 0.457 30 c N 0.482 118.753 118.600 -0.548 0.000 2.432 30 c HA -0.098 4.465 4.570 -0.012 0.000 0.277 30 c C 3.093 176.862 174.090 -0.535 0.000 1.249 30 c CA 0.959 56.666 56.329 -1.037 0.000 1.725 30 c CB -1.147 41.012 42.510 -0.585 0.000 2.028 30 c HN 0.575 nan 8.230 nan 0.000 0.477 31 A N 0.366 123.042 122.820 -0.241 0.000 1.902 31 A HA 0.091 4.404 4.320 -0.012 0.000 0.217 31 A C 2.478 179.921 177.584 -0.235 0.000 1.181 31 A CA 2.283 54.218 52.037 -0.171 0.000 0.623 31 A CB -1.186 17.584 19.000 -0.382 0.000 0.818 31 A HN 0.852 nan 8.150 nan 0.000 0.443 32 A N -0.006 122.670 122.820 -0.241 0.000 1.902 32 A HA -0.164 4.149 4.320 -0.012 0.000 0.217 32 A C 2.066 179.437 177.584 -0.355 0.000 1.181 32 A CA 2.407 54.353 52.037 -0.151 0.000 0.623 32 A CB -0.430 18.598 19.000 0.047 0.000 0.818 32 A HN 0.489 nan 8.150 nan 0.000 0.443 33 K N -0.415 119.538 120.400 -0.744 0.000 2.063 33 K HA -0.086 4.227 4.320 -0.012 0.000 0.208 33 K C 1.345 177.414 176.600 -0.885 0.000 1.048 33 K CA 1.959 57.406 56.287 -1.401 0.000 0.928 33 K CB -0.635 30.816 32.500 -1.748 0.000 0.713 33 K HN 0.480 nan 8.250 nan 0.000 0.442 34 F N 0.292 120.008 119.950 -0.390 0.000 2.664 34 F HA 0.111 4.632 4.527 -0.010 0.000 0.296 34 F C 2.100 177.822 175.800 -0.130 0.000 1.125 34 F CA 0.016 57.887 58.000 -0.215 0.000 1.444 34 F CB 0.261 39.165 39.000 -0.160 0.000 1.114 34 F HN 0.030 nan 8.300 nan 0.000 0.576 35 E N -0.075 120.136 120.200 0.018 0.000 2.086 35 E HA -0.065 4.278 4.350 -0.012 0.000 0.190 35 E C 1.882 178.494 176.600 0.019 0.000 0.975 35 E CA 1.501 57.932 56.400 0.053 0.000 0.813 35 E CB -0.086 29.656 29.700 0.070 0.000 0.768 35 E HN 0.353 nan 8.360 nan 0.000 0.457 36 S N -0.826 114.847 115.700 -0.044 0.000 2.787 36 S HA 0.097 4.559 4.470 -0.012 0.000 0.255 36 S C 0.405 174.964 174.600 -0.067 0.000 1.051 36 S CA 0.214 58.401 58.200 -0.022 0.000 1.124 36 S CB 0.169 63.386 63.200 0.029 0.000 1.104 36 S HN 0.102 nan 8.310 nan 0.000 0.623 37 N N 1.169 119.736 118.700 -0.222 0.000 2.754 37 N HA -0.221 4.511 4.740 -0.012 0.000 0.248 37 N C -0.451 174.957 175.510 -0.169 0.000 1.093 37 N CA 0.845 53.700 53.050 -0.324 0.000 0.699 37 N CB -2.423 35.987 38.487 -0.127 0.000 1.016 37 N HN 0.534 nan 8.380 nan 0.000 0.552 38 F N -3.774 116.163 119.950 -0.021 0.000 3.034 38 F HA -0.277 4.242 4.527 -0.012 0.000 0.286 38 F C 0.774 176.640 175.800 0.110 0.000 0.804 38 F CA 0.824 58.847 58.000 0.039 0.000 1.161 38 F CB -2.084 36.959 39.000 0.072 0.000 1.317 38 F HN 0.459 nan 8.300 nan 0.000 0.453 39 N N 0.731 119.558 118.700 0.211 0.000 2.437 39 N HA 0.288 5.020 4.740 -0.012 0.000 0.259 39 N C 1.178 176.780 175.510 0.154 0.000 0.983 39 N CA 0.549 53.697 53.050 0.164 0.000 0.937 39 N CB 1.250 39.795 38.487 0.096 0.000 1.122 39 N HN 0.195 nan 8.380 nan 0.000 0.499 40 T N 0.658 115.319 114.554 0.178 0.000 3.007 40 T HA -0.103 4.239 4.350 -0.012 0.000 0.270 40 T C 0.967 175.738 174.700 0.118 0.000 1.107 40 T CA 1.154 63.348 62.100 0.157 0.000 1.118 40 T CB -0.052 68.922 68.868 0.176 0.000 0.889 40 T HN 0.571 nan 8.240 nan 0.000 0.506 41 Q N 0.799 120.658 119.800 0.098 0.000 2.360 41 Q HA 0.450 4.782 4.340 -0.012 0.000 0.202 41 Q C 0.807 176.850 176.000 0.073 0.000 0.915 41 Q CA -0.181 55.673 55.803 0.085 0.000 0.943 41 Q CB 0.152 28.929 28.738 0.064 0.000 1.064 41 Q HN 0.687 nan 8.270 nan 0.000 0.511 42 A N 1.990 124.851 122.820 0.068 0.000 2.520 42 A HA 0.236 4.549 4.320 -0.012 0.000 0.245 42 A C 0.403 177.990 177.584 0.006 0.000 1.072 42 A CA 0.343 52.403 52.037 0.038 0.000 0.761 42 A CB 0.036 19.060 19.000 0.040 0.000 1.004 42 A HN 0.224 nan 8.150 nan 0.000 0.499 43 T N 0.683 115.210 114.554 -0.046 0.000 2.912 43 T HA 0.686 5.028 4.350 -0.012 0.000 0.299 43 T C -0.955 173.664 174.700 -0.136 0.000 1.052 43 T CA -1.051 60.950 62.100 -0.166 0.000 0.996 43 T CB 1.467 70.215 68.868 -0.201 0.000 1.070 43 T HN 0.560 nan 8.240 nan 0.000 0.465 44 N N 1.292 119.885 118.700 -0.177 0.000 2.397 44 N HA 0.385 5.118 4.740 -0.012 0.000 0.291 44 N C -1.231 174.213 175.510 -0.110 0.000 1.065 44 N CA -0.747 52.242 53.050 -0.101 0.000 0.884 44 N CB 2.849 41.309 38.487 -0.045 0.000 1.551 44 N HN 0.568 nan 8.380 nan 0.000 0.487 45 R N 1.252 121.708 120.500 -0.073 0.000 2.390 45 R HA 0.312 4.645 4.340 -0.012 0.000 0.291 45 R C -0.374 175.913 176.300 -0.022 0.000 1.070 45 R CA -0.005 56.064 56.100 -0.051 0.000 1.014 45 R CB 0.199 30.478 30.300 -0.035 0.000 1.007 45 R HN 0.563 nan 8.270 nan 0.000 0.466 46 N N -0.050 118.645 118.700 -0.009 0.000 2.477 46 N HA 0.139 4.872 4.740 -0.012 0.000 0.284 46 N C 0.587 176.101 175.510 0.006 0.000 1.182 46 N CA -0.138 52.917 53.050 0.007 0.000 0.949 46 N CB 1.455 39.956 38.487 0.024 0.000 1.204 46 N HN 0.745 nan 8.380 nan 0.000 0.526 47 T N -2.145 112.415 114.554 0.010 0.000 2.720 47 T HA -0.230 4.112 4.350 -0.012 0.000 0.268 47 T C 1.174 175.877 174.700 0.005 0.000 1.037 47 T CA 1.487 63.591 62.100 0.007 0.000 1.144 47 T CB -0.355 68.519 68.868 0.010 0.000 0.864 47 T HN 0.700 nan 8.240 nan 0.000 0.444 48 D N 1.436 121.841 120.400 0.007 0.000 2.378 48 D HA 0.153 4.786 4.640 -0.012 0.000 0.227 48 D C 1.681 177.975 176.300 -0.010 0.000 1.012 48 D CA 0.810 54.810 54.000 -0.001 0.000 0.905 48 D CB -0.727 40.074 40.800 0.002 0.000 0.895 48 D HN 0.711 nan 8.370 nan 0.000 0.532 49 G N 0.255 109.053 108.800 -0.005 0.000 2.213 49 G HA2 -0.290 3.663 3.960 -0.012 0.000 0.236 49 G HA3 -0.290 3.663 3.960 -0.012 0.000 0.236 49 G C 0.454 175.355 174.900 0.001 0.000 0.991 49 G CA 0.376 45.473 45.100 -0.006 0.000 0.629 49 G HN 0.777 nan 8.290 nan 0.000 0.517 50 S N -0.212 115.490 115.700 0.004 0.000 2.624 50 S HA 0.736 5.199 4.470 -0.012 0.000 0.263 50 S C -0.005 174.617 174.600 0.037 0.000 1.287 50 S CA 0.704 58.920 58.200 0.027 0.000 0.990 50 S CB 2.003 65.217 63.200 0.024 0.000 0.950 50 S HN 0.713 nan 8.310 nan 0.000 0.561 51 T N 1.253 115.853 114.554 0.078 0.000 2.900 51 T HA 0.474 4.817 4.350 -0.012 0.000 0.295 51 T C -1.581 173.085 174.700 -0.057 0.000 1.044 51 T CA -0.747 61.320 62.100 -0.055 0.000 0.995 51 T CB 1.424 70.185 68.868 -0.178 0.000 1.072 51 T HN 0.632 nan 8.240 nan 0.000 0.473 52 D N 1.456 121.748 120.400 -0.180 0.000 2.168 52 D HA 0.419 5.051 4.640 -0.012 0.000 0.246 52 D C -0.917 175.246 176.300 -0.228 0.000 1.050 52 D CA -0.040 53.938 54.000 -0.036 0.000 0.857 52 D CB 1.254 42.073 40.800 0.032 0.000 1.169 52 D HN 0.443 nan 8.370 nan 0.000 0.453 53 Y N 0.100 120.460 120.300 0.101 0.000 2.409 53 Y HA 0.500 5.042 4.550 -0.014 0.000 0.343 53 Y C 1.134 177.087 175.900 0.088 0.000 0.973 53 Y CA -0.465 57.686 58.100 0.085 0.000 1.064 53 Y CB 2.229 40.736 38.460 0.078 0.000 1.207 53 Y HN 0.647 nan 8.280 nan 0.000 0.452 54 G N 1.694 110.623 108.800 0.216 0.000 2.741 54 G HA2 -0.311 3.642 3.960 -0.012 0.000 0.222 54 G HA3 -0.311 3.642 3.960 -0.012 0.000 0.222 54 G C 0.439 175.410 174.900 0.119 0.000 1.364 54 G CA -0.046 45.148 45.100 0.157 0.000 0.866 54 G HN 0.772 nan 8.290 nan 0.000 0.555 55 I N -0.162 120.465 120.570 0.096 0.000 2.315 55 I HA -0.061 4.101 4.170 -0.012 0.000 0.251 55 I C 2.107 178.251 176.117 0.045 0.000 1.125 55 I CA 2.055 63.395 61.300 0.068 0.000 1.392 55 I CB -0.164 37.849 38.000 0.021 0.000 1.065 55 I HN 0.417 nan 8.210 nan 0.000 0.424 56 L N 0.244 121.515 121.223 0.080 0.000 2.857 56 L HA 0.230 4.563 4.340 -0.012 0.000 0.249 56 L C 0.086 177.155 176.870 0.332 0.000 1.172 56 L CA -0.175 54.740 54.840 0.124 0.000 0.980 56 L CB -0.020 42.098 42.059 0.098 0.000 1.299 56 L HN 0.135 nan 8.230 nan 0.000 0.535 57 Q N 1.483 121.421 119.800 0.230 0.000 2.443 57 Q HA -0.195 4.137 4.340 -0.012 0.000 0.337 57 Q C -0.219 175.935 176.000 0.258 0.000 1.401 57 Q CA 0.814 56.751 55.803 0.223 0.000 0.943 57 Q CB -1.249 27.605 28.738 0.193 0.000 1.177 57 Q HN 0.293 nan 8.270 nan 0.000 0.394 58 I N 1.125 121.854 120.570 0.265 0.000 2.496 58 I HA 0.077 4.240 4.170 -0.012 0.000 0.285 58 I C 1.263 177.578 176.117 0.331 0.000 1.080 58 I CA -0.177 61.262 61.300 0.232 0.000 1.404 58 I CB 0.493 38.601 38.000 0.181 0.000 1.403 58 I HN 0.196 nan 8.210 nan 0.000 0.539 59 N N 3.792 122.715 118.700 0.372 0.000 2.520 59 N HA -0.002 4.731 4.740 -0.012 0.000 0.273 59 N C 0.972 176.708 175.510 0.376 0.000 1.155 59 N CA 0.088 53.359 53.050 0.368 0.000 0.967 59 N CB 1.170 39.861 38.487 0.340 0.000 1.092 59 N HN 0.622 nan 8.380 nan 0.000 0.457 60 S N 3.026 118.902 115.700 0.292 0.000 2.561 60 S HA -0.027 4.436 4.470 -0.012 0.000 0.225 60 S C 1.623 176.230 174.600 0.011 0.000 0.977 60 S CA 0.149 58.458 58.200 0.182 0.000 0.926 60 S CB 0.155 63.498 63.200 0.239 0.000 0.769 60 S HN 0.572 nan 8.310 nan 0.000 0.533 61 R N 0.275 120.754 120.500 -0.035 0.000 2.115 61 R HA 0.103 4.436 4.340 -0.012 0.000 0.230 61 R C 0.683 176.570 176.300 -0.689 0.000 1.111 61 R CA 1.493 57.393 56.100 -0.334 0.000 0.976 61 R CB -0.307 29.832 30.300 -0.269 0.000 0.870 61 R HN 0.671 nan 8.270 nan 0.000 0.445 62 W N -3.965 117.154 121.300 -0.303 0.000 2.520 62 W HA 0.260 4.912 4.660 -0.013 0.000 0.272 62 W C 0.741 176.816 176.519 -0.739 0.000 0.984 62 W CA -0.723 56.235 57.345 -0.646 0.000 1.314 62 W CB -0.017 28.804 29.460 -1.066 0.000 0.945 62 W HN -0.016 nan 8.180 nan 0.000 0.596 63 W N -0.115 121.290 121.300 0.174 0.000 2.871 63 W HA 0.300 4.953 4.660 -0.012 0.000 0.267 63 W C 0.831 177.376 176.519 0.044 0.000 1.180 63 W CA 0.099 57.505 57.345 0.103 0.000 1.463 63 W CB -0.140 29.371 29.460 0.086 0.000 0.966 63 W HN -0.284 nan 8.180 nan 0.000 0.605 64 c N -0.469 118.251 118.600 0.199 0.000 3.080 64 c HA 0.710 5.273 4.570 -0.012 0.000 0.307 64 c C -0.652 173.431 174.090 -0.013 0.000 1.311 64 c CA -1.273 55.096 56.329 0.067 0.000 1.533 64 c CB 1.073 43.589 42.510 0.010 0.000 1.970 64 c HN 0.161 nan 8.230 nan 0.000 0.467 65 N N 0.768 119.436 118.700 -0.054 0.000 2.424 65 N HA 0.491 5.224 4.740 -0.012 0.000 0.271 65 N C -0.072 175.378 175.510 -0.101 0.000 0.985 65 N CA -0.121 52.891 53.050 -0.064 0.000 0.921 65 N CB 1.089 39.548 38.487 -0.047 0.000 1.149 65 N HN 0.854 nan 8.380 nan 0.000 0.492 66 D N 2.179 122.532 120.400 -0.079 0.000 2.469 66 D HA 0.195 4.827 4.640 -0.012 0.000 0.215 66 D C 1.065 177.356 176.300 -0.014 0.000 1.154 66 D CA 0.083 54.043 54.000 -0.068 0.000 0.832 66 D CB -0.377 40.415 40.800 -0.014 0.000 1.008 66 D HN 0.694 nan 8.370 nan 0.000 0.506 67 G N 2.166 110.952 108.800 -0.023 0.000 2.175 67 G HA2 -0.394 3.559 3.960 -0.012 0.000 0.265 67 G HA3 -0.394 3.559 3.960 -0.012 0.000 0.265 67 G C 0.832 175.727 174.900 -0.007 0.000 0.979 67 G CA 0.648 45.738 45.100 -0.016 0.000 0.663 67 G HN 0.673 nan 8.290 nan 0.000 0.533 68 R N -1.190 119.312 120.500 0.003 0.000 2.615 68 R HA 0.415 4.748 4.340 -0.012 0.000 0.448 68 R C -0.414 175.884 176.300 -0.002 0.000 1.009 68 R CA 0.185 56.289 56.100 0.006 0.000 1.111 68 R CB 0.048 30.364 30.300 0.026 0.000 1.461 68 R HN 0.134 nan 8.270 nan 0.000 0.587 69 T N 2.698 117.238 114.554 -0.022 0.000 3.241 69 T HA 0.326 4.669 4.350 -0.012 0.000 0.387 69 T C -2.663 171.985 174.700 -0.085 0.000 1.451 69 T CA -1.449 60.622 62.100 -0.048 0.000 1.363 69 T CB 1.559 70.397 68.868 -0.050 0.000 1.074 69 T HN 0.027 nan 8.240 nan 0.000 0.598 70 P HA 0.191 nan 4.420 nan 0.000 0.260 70 P C 1.101 178.327 177.300 -0.124 0.000 1.172 70 P CA 1.094 64.144 63.100 -0.084 0.000 0.760 70 P CB 0.232 31.894 31.700 -0.062 0.000 0.773 71 G N 2.012 110.734 108.800 -0.130 0.000 2.153 71 G HA2 -0.228 3.725 3.960 -0.012 0.000 0.252 71 G HA3 -0.228 3.725 3.960 -0.012 0.000 0.252 71 G C 0.320 175.058 174.900 -0.270 0.000 0.994 71 G CA 0.255 45.253 45.100 -0.169 0.000 0.698 71 G HN 0.758 nan 8.290 nan 0.000 0.521 72 S N -1.148 114.394 115.700 -0.264 0.000 2.652 72 S HA 0.787 5.249 4.470 -0.012 0.000 0.270 72 S C 1.347 175.773 174.600 -0.291 0.000 1.243 72 S CA -0.459 57.520 58.200 -0.369 0.000 0.999 72 S CB 2.155 65.187 63.200 -0.280 0.000 0.973 72 S HN 0.221 nan 8.310 nan 0.000 0.544 73 R N 0.996 121.301 120.500 -0.325 0.000 2.051 73 R HA 0.213 4.546 4.340 -0.012 0.000 0.218 73 R C -0.012 176.236 176.300 -0.086 0.000 1.188 73 R CA 0.871 56.870 56.100 -0.167 0.000 0.992 73 R CB -1.401 28.841 30.300 -0.097 0.000 0.883 73 R HN 0.884 nan 8.270 nan 0.000 0.444 74 N N -0.009 118.652 118.700 -0.066 0.000 3.050 74 N HA -0.107 4.626 4.740 -0.012 0.000 0.249 74 N C -0.117 175.428 175.510 0.057 0.000 1.096 74 N CA 0.092 53.147 53.050 0.009 0.000 0.669 74 N CB -1.247 37.236 38.487 -0.006 0.000 1.013 74 N HN 0.043 nan 8.380 nan 0.000 0.569 75 L N -0.582 120.688 121.223 0.079 0.000 2.265 75 L HA 0.029 4.362 4.340 -0.012 0.000 0.215 75 L C 2.176 179.189 176.870 0.238 0.000 1.117 75 L CA 1.336 56.263 54.840 0.145 0.000 0.782 75 L CB -0.442 41.680 42.059 0.105 0.000 0.914 75 L HN 0.696 nan 8.230 nan 0.000 0.441 76 c N -0.257 118.507 118.600 0.273 0.000 2.697 76 c HA 0.177 4.739 4.570 -0.012 0.000 0.267 76 c C 0.720 174.876 174.090 0.110 0.000 1.278 76 c CA -0.762 55.688 56.329 0.201 0.000 1.708 76 c CB -1.433 41.201 42.510 0.207 0.000 1.860 76 c HN 0.640 nan 8.230 nan 0.000 0.589 77 N N 1.107 119.861 118.700 0.090 0.000 2.671 77 N HA -0.193 4.540 4.740 -0.012 0.000 0.261 77 N C -0.669 174.861 175.510 0.033 0.000 1.053 77 N CA 1.093 54.172 53.050 0.049 0.000 0.732 77 N CB -1.042 37.471 38.487 0.043 0.000 0.887 77 N HN 0.698 nan 8.380 nan 0.000 0.546 78 I N -1.107 119.479 120.570 0.026 0.000 2.882 78 I HA 0.338 4.501 4.170 -0.012 0.000 0.298 78 I C -2.675 173.428 176.117 -0.023 0.000 1.462 78 I CA -1.853 59.450 61.300 0.005 0.000 1.000 78 I CB 2.659 40.666 38.000 0.013 0.000 1.340 78 I HN -0.224 nan 8.210 nan 0.000 0.462 79 P HA 0.205 nan 4.420 nan 0.000 0.275 79 P C 0.195 177.411 177.300 -0.140 0.000 1.227 79 P CA -0.355 62.696 63.100 -0.082 0.000 0.781 79 P CB 0.689 32.352 31.700 -0.062 0.000 0.906 80 c N 0.985 119.422 118.600 -0.272 0.000 2.419 80 c HA -0.138 4.424 4.570 -0.012 0.000 0.281 80 c C 2.675 176.523 174.090 -0.403 0.000 1.336 80 c CA 1.732 57.749 56.329 -0.520 0.000 1.770 80 c CB -1.787 39.964 42.510 -1.265 0.000 1.929 80 c HN 0.687 nan 8.230 nan 0.000 0.509 81 S N 1.943 117.498 115.700 -0.243 0.000 2.419 81 S HA -0.114 4.348 4.470 -0.012 0.000 0.233 81 S C 1.905 176.487 174.600 -0.028 0.000 1.016 81 S CA 1.333 59.485 58.200 -0.081 0.000 0.974 81 S CB -0.501 62.676 63.200 -0.038 0.000 0.786 81 S HN 0.648 nan 8.310 nan 0.000 0.492 82 A N 1.495 124.289 122.820 -0.043 0.000 2.121 82 A HA 0.261 4.574 4.320 -0.012 0.000 0.218 82 A C 2.059 179.646 177.584 0.005 0.000 1.154 82 A CA 0.875 52.904 52.037 -0.013 0.000 0.679 82 A CB -0.689 18.302 19.000 -0.016 0.000 0.795 82 A HN 0.593 nan 8.150 nan 0.000 0.458 83 L N -0.894 120.334 121.223 0.009 0.000 2.599 83 L HA 0.128 4.461 4.340 -0.012 0.000 0.230 83 L C 1.335 178.259 176.870 0.090 0.000 1.141 83 L CA 0.125 54.995 54.840 0.050 0.000 0.877 83 L CB -0.101 42.006 42.059 0.080 0.000 1.009 83 L HN 0.337 nan 8.230 nan 0.000 0.447 84 L N -1.504 119.772 121.223 0.089 0.000 2.640 84 L HA 0.150 4.482 4.340 -0.012 0.000 0.230 84 L C 1.338 178.257 176.870 0.081 0.000 1.123 84 L CA -0.135 54.769 54.840 0.107 0.000 0.900 84 L CB 0.340 42.476 42.059 0.128 0.000 1.146 84 L HN 0.107 nan 8.230 nan 0.000 0.484 85 S N -0.149 115.589 115.700 0.062 0.000 2.584 85 S HA -0.011 4.452 4.470 -0.012 0.000 0.270 85 S C 1.577 176.221 174.600 0.074 0.000 1.346 85 S CA 0.195 58.428 58.200 0.054 0.000 1.018 85 S CB 1.131 64.353 63.200 0.038 0.000 0.899 85 S HN 0.381 nan 8.310 nan 0.000 0.542 86 S N 1.406 117.141 115.700 0.058 0.000 2.423 86 S HA -0.039 4.424 4.470 -0.012 0.000 0.231 86 S C 0.518 175.195 174.600 0.129 0.000 1.014 86 S CA 0.494 58.730 58.200 0.061 0.000 0.965 86 S CB -0.344 62.852 63.200 -0.006 0.000 0.785 86 S HN 0.795 nan 8.310 nan 0.000 0.495 87 D N 1.842 122.295 120.400 0.088 0.000 2.295 87 D HA 0.196 4.829 4.640 -0.012 0.000 0.248 87 D C 1.061 177.377 176.300 0.027 0.000 1.154 87 D CA -0.495 53.553 54.000 0.081 0.000 0.857 87 D CB 1.015 41.850 40.800 0.057 0.000 1.117 87 D HN 0.450 nan 8.370 nan 0.000 0.468 88 I N 0.899 121.434 120.570 -0.058 0.000 3.684 88 I HA -0.026 4.137 4.170 -0.012 0.000 0.304 88 I C 1.332 177.285 176.117 -0.274 0.000 1.278 88 I CA -0.189 60.998 61.300 -0.188 0.000 1.272 88 I CB -0.145 37.648 38.000 -0.345 0.000 1.029 88 I HN 0.101 nan 8.210 nan 0.000 0.458 89 T N 2.143 116.570 114.554 -0.212 0.000 2.620 89 T HA -0.290 4.053 4.350 -0.012 0.000 0.267 89 T C 2.154 176.805 174.700 -0.082 0.000 1.044 89 T CA 2.379 64.416 62.100 -0.104 0.000 1.161 89 T CB -0.360 68.553 68.868 0.075 0.000 0.862 89 T HN 0.662 nan 8.240 nan 0.000 0.438 90 A N 1.050 123.839 122.820 -0.052 0.000 1.902 90 A HA -0.112 4.201 4.320 -0.012 0.000 0.217 90 A C 2.648 180.199 177.584 -0.055 0.000 1.181 90 A CA 2.117 54.132 52.037 -0.037 0.000 0.623 90 A CB -0.914 18.078 19.000 -0.014 0.000 0.818 90 A HN 0.452 nan 8.150 nan 0.000 0.443 91 S N -0.542 115.115 115.700 -0.072 0.000 2.356 91 S HA -0.125 4.337 4.470 -0.012 0.000 0.223 91 S C 1.934 176.456 174.600 -0.130 0.000 1.032 91 S CA 1.426 59.585 58.200 -0.068 0.000 1.005 91 S CB -0.476 62.686 63.200 -0.064 0.000 0.867 91 S HN 0.353 nan 8.310 nan 0.000 0.449 92 V N 2.778 122.561 119.914 -0.218 0.000 2.261 92 V HA -0.244 3.869 4.120 -0.012 0.000 0.246 92 V C 1.930 177.861 176.094 -0.272 0.000 1.047 92 V CA 1.847 63.961 62.300 -0.311 0.000 1.015 92 V CB -1.009 30.593 31.823 -0.367 0.000 0.642 92 V HN 0.519 nan 8.190 nan 0.000 0.446 93 N N -0.834 117.758 118.700 -0.180 0.000 2.104 93 N HA -0.252 4.480 4.740 -0.012 0.000 0.190 93 N C 1.902 177.340 175.510 -0.120 0.000 1.024 93 N CA 1.633 54.599 53.050 -0.141 0.000 0.853 93 N CB -0.305 38.139 38.487 -0.071 0.000 1.008 93 N HN 0.532 nan 8.380 nan 0.000 0.424 94 c N 0.788 119.332 118.600 -0.093 0.000 2.457 94 c HA 0.151 4.714 4.570 -0.012 0.000 0.278 94 c C 2.843 176.838 174.090 -0.159 0.000 1.309 94 c CA 0.694 56.973 56.329 -0.084 0.000 1.735 94 c CB -1.116 41.372 42.510 -0.037 0.000 1.992 94 c HN 0.460 nan 8.230 nan 0.000 0.493 95 A N 0.120 122.878 122.820 -0.104 0.000 2.015 95 A HA -0.121 4.192 4.320 -0.012 0.000 0.219 95 A C 2.196 179.785 177.584 0.009 0.000 1.163 95 A CA 1.466 53.537 52.037 0.057 0.000 0.646 95 A CB -0.492 18.566 19.000 0.098 0.000 0.806 95 A HN 0.753 nan 8.150 nan 0.000 0.448 96 K N -0.437 119.844 120.400 -0.199 0.000 2.097 96 K HA -0.132 4.181 4.320 -0.012 0.000 0.205 96 K C 2.109 178.739 176.600 0.050 0.000 1.050 96 K CA 1.534 57.688 56.287 -0.221 0.000 0.938 96 K CB -0.073 32.097 32.500 -0.550 0.000 0.718 96 K HN 0.406 nan 8.250 nan 0.000 0.442 97 K N 1.528 121.907 120.400 -0.034 0.000 2.057 97 K HA -0.048 4.265 4.320 -0.012 0.000 0.206 97 K C 1.814 178.362 176.600 -0.086 0.000 1.050 97 K CA 1.008 57.298 56.287 0.005 0.000 0.935 97 K CB -0.037 32.478 32.500 0.026 0.000 0.715 97 K HN 0.018 nan 8.250 nan 0.000 0.439 98 I N -0.084 120.256 120.570 -0.382 0.000 2.179 98 I HA -0.232 3.931 4.170 -0.012 0.000 0.242 98 I C 2.144 178.131 176.117 -0.216 0.000 1.088 98 I CA 0.972 61.881 61.300 -0.652 0.000 1.357 98 I CB -0.290 37.037 38.000 -1.121 0.000 1.051 98 I HN 0.033 nan 8.210 nan 0.000 0.409 99 V N 0.033 119.964 119.914 0.030 0.000 2.913 99 V HA -0.187 3.925 4.120 -0.012 0.000 0.260 99 V C 2.006 178.194 176.094 0.157 0.000 1.098 99 V CA 1.955 64.351 62.300 0.159 0.000 1.121 99 V CB -0.142 31.936 31.823 0.424 0.000 0.714 99 V HN 0.368 nan 8.190 nan 0.000 0.487 100 S N -0.653 115.139 115.700 0.153 0.000 2.556 100 S HA 0.010 4.472 4.470 -0.012 0.000 0.216 100 S C 1.401 176.058 174.600 0.095 0.000 0.970 100 S CA 0.425 58.707 58.200 0.135 0.000 0.912 100 S CB -0.027 63.270 63.200 0.160 0.000 0.790 100 S HN 0.668 nan 8.310 nan 0.000 0.504 101 D N 1.411 121.860 120.400 0.083 0.000 2.310 101 D HA 0.020 4.652 4.640 -0.012 0.000 0.212 101 D C 1.560 177.889 176.300 0.048 0.000 0.965 101 D CA 1.339 55.393 54.000 0.091 0.000 0.879 101 D CB -0.055 40.833 40.800 0.147 0.000 0.921 101 D HN 0.504 nan 8.370 nan 0.000 0.510 102 G N -0.380 108.446 108.800 0.044 0.000 2.905 102 G HA2 -0.210 3.742 3.960 -0.012 0.000 0.196 102 G HA3 -0.210 3.742 3.960 -0.012 0.000 0.196 102 G C 0.918 175.840 174.900 0.036 0.000 1.044 102 G CA 0.038 45.158 45.100 0.033 0.000 0.778 102 G HN 0.240 nan 8.290 nan 0.000 0.474 103 N N 2.222 120.936 118.700 0.023 0.000 2.268 103 N HA 0.348 5.081 4.740 -0.012 0.000 0.204 103 N C 1.582 177.118 175.510 0.044 0.000 1.124 103 N CA 1.350 54.419 53.050 0.032 0.000 0.838 103 N CB 0.778 39.269 38.487 0.007 0.000 0.994 103 N HN 1.230 nan 8.380 nan 0.000 0.489 104 G N 2.000 110.829 108.800 0.049 0.000 2.582 104 G HA2 -0.352 3.601 3.960 -0.012 0.000 0.288 104 G HA3 -0.352 3.601 3.960 -0.012 0.000 0.288 104 G C 0.721 175.511 174.900 -0.183 0.000 1.247 104 G CA 0.315 45.435 45.100 0.034 0.000 0.972 104 G HN 0.282 nan 8.290 nan 0.000 0.557 105 M N 1.573 120.831 119.600 -0.569 0.000 2.618 105 M HA 0.066 4.539 4.480 -0.012 0.000 0.240 105 M C 1.887 178.075 176.300 -0.187 0.000 1.123 105 M CA 0.267 55.129 55.300 -0.731 0.000 1.060 105 M CB -0.289 31.004 32.600 -2.178 0.000 1.535 105 M HN 0.450 nan 8.290 nan 0.000 0.507 106 N N 0.991 119.723 118.700 0.054 0.000 2.520 106 N HA -0.044 4.689 4.740 -0.012 0.000 0.185 106 N C 1.636 177.227 175.510 0.135 0.000 1.068 106 N CA 0.877 54.094 53.050 0.278 0.000 0.911 106 N CB 0.069 38.690 38.487 0.223 0.000 0.961 106 N HN 0.356 nan 8.380 nan 0.000 0.446 107 A N 0.275 123.076 122.820 -0.032 0.000 2.019 107 A HA -0.109 4.204 4.320 -0.012 0.000 0.219 107 A C 0.690 178.141 177.584 -0.221 0.000 1.164 107 A CA 0.552 52.460 52.037 -0.214 0.000 0.644 107 A CB -0.230 18.463 19.000 -0.512 0.000 0.805 107 A HN 0.283 nan 8.150 nan 0.000 0.449 108 W N 0.080 121.382 121.300 0.003 0.000 2.311 108 W HA 0.340 4.993 4.660 -0.012 0.000 0.317 108 W C 1.194 177.787 176.519 0.123 0.000 1.065 108 W CA -0.661 56.711 57.345 0.046 0.000 1.364 108 W CB 1.028 30.484 29.460 -0.007 0.000 1.233 108 W HN 0.078 nan 8.180 nan 0.000 0.409 109 V N 5.104 125.165 119.914 0.245 0.000 2.332 109 V HA -0.325 3.788 4.120 -0.012 0.000 0.248 109 V C 1.997 178.182 176.094 0.152 0.000 1.055 109 V CA 3.081 65.481 62.300 0.167 0.000 1.038 109 V CB -0.375 31.509 31.823 0.102 0.000 0.651 109 V HN 0.591 nan 8.190 nan 0.000 0.450 110 A N -1.237 121.689 122.820 0.177 0.000 1.933 110 A HA -0.248 4.065 4.320 -0.012 0.000 0.218 110 A C 1.940 179.587 177.584 0.104 0.000 1.175 110 A CA 1.838 53.938 52.037 0.105 0.000 0.628 110 A CB -1.077 18.009 19.000 0.144 0.000 0.814 110 A HN 0.891 nan 8.150 nan 0.000 0.444 111 W N 0.518 121.841 121.300 0.039 0.000 2.358 111 W HA -0.126 4.527 4.660 -0.013 0.000 0.303 111 W C 2.382 178.898 176.519 -0.005 0.000 1.208 111 W CA 1.849 59.185 57.345 -0.014 0.000 1.274 111 W CB -0.173 29.245 29.460 -0.068 0.000 1.138 111 W HN 0.210 nan 8.180 nan 0.000 0.515 112 R N 0.118 120.656 120.500 0.064 0.000 2.081 112 R HA -0.167 4.166 4.340 -0.012 0.000 0.235 112 R C 1.668 177.825 176.300 -0.240 0.000 1.131 112 R CA 1.747 57.758 56.100 -0.148 0.000 0.960 112 R CB -0.610 29.751 30.300 0.101 0.000 0.856 112 R HN 0.237 nan 8.270 nan 0.000 0.436 113 N N 0.039 118.649 118.700 -0.149 0.000 2.416 113 N HA -0.037 4.696 4.740 -0.012 0.000 0.177 113 N C 0.961 176.332 175.510 -0.233 0.000 1.036 113 N CA 0.833 53.785 53.050 -0.163 0.000 0.901 113 N CB 0.251 38.671 38.487 -0.111 0.000 0.976 113 N HN 0.263 nan 8.380 nan 0.000 0.444 114 R N -1.580 118.745 120.500 -0.292 0.000 2.521 114 R HA 0.332 4.665 4.340 -0.012 0.000 0.289 114 R C 0.806 176.965 176.300 -0.235 0.000 0.936 114 R CA -0.002 55.880 56.100 -0.363 0.000 1.089 114 R CB 0.501 30.360 30.300 -0.735 0.000 1.348 114 R HN 0.110 nan 8.270 nan 0.000 0.536 115 c N 0.400 118.803 118.600 -0.329 0.000 2.553 115 c HA 0.191 4.753 4.570 -0.012 0.000 0.447 115 c C 0.964 174.739 174.090 -0.524 0.000 1.351 115 c CA -0.430 55.713 56.329 -0.310 0.000 2.354 115 c CB 0.173 42.500 42.510 -0.306 0.000 2.905 115 c HN 0.248 nan 8.230 nan 0.000 0.554 116 K N 1.325 121.095 120.400 -1.049 0.000 2.466 116 K HA 0.307 4.620 4.320 -0.012 0.000 0.278 116 K C 1.138 177.515 176.600 -0.370 0.000 1.048 116 K CA 1.288 57.020 56.287 -0.926 0.000 1.088 116 K CB -0.220 31.592 32.500 -1.148 0.000 0.884 116 K HN 0.670 nan 8.250 nan 0.000 0.478 117 G N 2.462 111.152 108.800 -0.184 0.000 2.176 117 G HA2 -0.298 3.654 3.960 -0.012 0.000 0.253 117 G HA3 -0.298 3.654 3.960 -0.012 0.000 0.253 117 G C 0.213 175.085 174.900 -0.046 0.000 0.979 117 G CA 0.580 45.628 45.100 -0.086 0.000 0.641 117 G HN 0.828 nan 8.290 nan 0.000 0.530 118 T N -2.178 112.355 114.554 -0.035 0.000 2.884 118 T HA 0.546 4.888 4.350 -0.012 0.000 0.277 118 T C -0.038 174.703 174.700 0.068 0.000 0.976 118 T CA 0.294 62.408 62.100 0.023 0.000 0.956 118 T CB 1.960 70.864 68.868 0.060 0.000 1.113 118 T HN 0.118 nan 8.240 nan 0.000 0.554 119 D N 0.933 121.377 120.400 0.073 0.000 2.558 119 D HA 0.168 4.801 4.640 -0.012 0.000 0.221 119 D C 1.585 177.967 176.300 0.137 0.000 1.143 119 D CA -0.426 53.620 54.000 0.077 0.000 1.010 119 D CB -0.440 40.378 40.800 0.030 0.000 1.068 119 D HN 0.509 nan 8.370 nan 0.000 0.511 120 V N 1.189 121.235 119.914 0.219 0.000 2.867 120 V HA -0.233 3.879 4.120 -0.012 0.000 0.260 120 V C 1.993 178.291 176.094 0.339 0.000 1.099 120 V CA 1.573 64.106 62.300 0.387 0.000 1.122 120 V CB -0.954 31.066 31.823 0.330 0.000 0.708 120 V HN 0.491 nan 8.190 nan 0.000 0.490 121 Q N 0.828 120.742 119.800 0.189 0.000 2.291 121 Q HA -0.079 4.254 4.340 -0.012 0.000 0.205 121 Q C 2.188 178.248 176.000 0.099 0.000 0.970 121 Q CA 1.478 57.366 55.803 0.143 0.000 0.876 121 Q CB -0.364 28.429 28.738 0.091 0.000 0.935 121 Q HN 0.759 nan 8.270 nan 0.000 0.455 122 A N -0.248 122.587 122.820 0.024 0.000 2.070 122 A HA -0.169 4.144 4.320 -0.012 0.000 0.220 122 A C 1.227 178.710 177.584 -0.168 0.000 1.159 122 A CA 0.972 52.935 52.037 -0.123 0.000 0.656 122 A CB -0.921 17.926 19.000 -0.255 0.000 0.800 122 A HN 0.667 nan 8.150 nan 0.000 0.453 123 W N -0.011 121.327 121.300 0.063 0.000 2.699 123 W HA 0.124 4.776 4.660 -0.014 0.000 0.249 123 W C 1.489 178.040 176.519 0.053 0.000 1.280 123 W CA 0.770 58.156 57.345 0.068 0.000 1.345 123 W CB -0.089 29.424 29.460 0.087 0.000 1.128 123 W HN 0.487 nan 8.180 nan 0.000 0.642 124 I N -2.323 118.374 120.570 0.211 0.000 4.050 124 I HA 0.349 4.511 4.170 -0.012 0.000 0.327 124 I C 0.881 177.043 176.117 0.075 0.000 1.473 124 I CA -0.655 60.727 61.300 0.136 0.000 1.124 124 I CB -0.352 37.726 38.000 0.129 0.000 1.129 124 I HN -0.313 nan 8.210 nan 0.000 0.428 125 R N 2.168 122.697 120.500 0.048 0.000 2.537 125 R HA 0.343 4.676 4.340 -0.012 0.000 0.280 125 R C 1.276 177.584 176.300 0.013 0.000 1.058 125 R CA 1.413 57.524 56.100 0.018 0.000 1.057 125 R CB 0.490 30.782 30.300 -0.013 0.000 0.973 125 R HN 0.543 nan 8.270 nan 0.000 0.438 126 G N 2.680 111.487 108.800 0.012 0.000 2.205 126 G HA2 -0.307 3.646 3.960 -0.012 0.000 0.261 126 G HA3 -0.307 3.646 3.960 -0.012 0.000 0.261 126 G C 0.032 174.941 174.900 0.014 0.000 0.980 126 G CA 0.188 45.294 45.100 0.009 0.000 0.632 126 G HN 0.675 nan 8.290 nan 0.000 0.533 127 c N 1.185 119.798 118.600 0.022 0.000 2.585 127 c HA 0.531 5.094 4.570 -0.012 0.000 0.406 127 c C 1.365 175.466 174.090 0.018 0.000 1.312 127 c CA -0.552 55.790 56.329 0.021 0.000 1.924 127 c CB 0.574 43.101 42.510 0.029 0.000 2.578 127 c HN 0.531 nan 8.230 nan 0.000 0.580 128 R N 3.226 123.734 120.500 0.014 0.000 2.612 128 R HA 0.361 4.694 4.340 -0.012 0.000 0.273 128 R C -0.548 175.759 176.300 0.012 0.000 1.376 128 R CA -0.157 55.950 56.100 0.012 0.000 1.171 128 R CB -0.500 29.805 30.300 0.009 0.000 1.151 128 R HN 0.690 nan 8.270 nan 0.000 0.560 129 L N 0.000 121.232 121.223 0.015 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.848 54.840 0.014 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