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 3fzb_1_E DATA FIRST_RESID 4 DATA SEQUENCE MKHTELRAAV LDALEKHDXG ATFFDGRPAV FDEADFPAVA VYLTGAEYTG DATA SEQUENCE EXXDSDTWQA ELHIEVFLPA QVPDSELDAW MESRIYPVMS DIPALSDLIT DATA SEQUENCE SMVASGYDYR RDDDAGLWSS ADLTYVITYE M 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.262 176.300 -0.064 0.000 1.140 4 M CA 0.000 55.245 55.300 -0.091 0.000 0.988 4 M CB 0.000 32.527 32.600 -0.121 0.000 1.302 5 K N -0.565 119.787 120.400 -0.080 0.000 2.288 5 K HA 0.025 4.344 4.320 -0.001 0.000 0.201 5 K C 1.588 178.196 176.600 0.013 0.000 1.048 5 K CA 2.169 58.442 56.287 -0.022 0.000 0.956 5 K CB -0.158 32.363 32.500 0.034 0.000 0.746 5 K HN 0.906 nan 8.250 nan 0.000 0.461 6 H N -1.274 117.722 119.070 -0.122 0.000 2.389 6 H HA -0.072 4.483 4.556 -0.001 0.000 0.299 6 H C 1.763 177.039 175.328 -0.086 0.000 1.081 6 H CA 1.265 57.236 56.048 -0.127 0.000 1.345 6 H CB 0.333 30.047 29.762 -0.079 0.000 1.393 6 H HN 0.166 nan 8.280 nan 0.000 0.520 7 T N 0.552 115.146 114.554 0.067 0.000 2.737 7 T HA -0.129 4.221 4.350 -0.001 0.000 0.265 7 T C 1.757 176.456 174.700 -0.002 0.000 1.038 7 T CA 1.304 63.418 62.100 0.024 0.000 1.144 7 T CB -0.114 68.757 68.868 0.006 0.000 0.866 7 T HN 0.460 nan 8.240 nan 0.000 0.434 8 E N 0.864 121.056 120.200 -0.013 0.000 2.038 8 E HA -0.092 4.258 4.350 -0.001 0.000 0.195 8 E C 2.309 178.883 176.600 -0.043 0.000 1.000 8 E CA 0.949 57.333 56.400 -0.026 0.000 0.803 8 E CB -0.376 29.308 29.700 -0.026 0.000 0.750 8 E HN 0.374 nan 8.360 nan 0.000 0.448 9 L N 0.767 121.948 121.223 -0.070 0.000 1.978 9 L HA -0.284 4.056 4.340 -0.001 0.000 0.218 9 L C 2.751 179.575 176.870 -0.077 0.000 1.075 9 L CA 1.591 56.363 54.840 -0.114 0.000 0.767 9 L CB -0.565 41.361 42.059 -0.221 0.000 0.890 9 L HN 0.138 nan 8.230 nan 0.000 0.434 10 R N -0.304 120.164 120.500 -0.053 0.000 2.094 10 R HA -0.220 4.120 4.340 -0.001 0.000 0.239 10 R C 2.366 178.661 176.300 -0.008 0.000 1.137 10 R CA 1.551 57.641 56.100 -0.018 0.000 0.943 10 R CB -0.766 29.543 30.300 0.015 0.000 0.850 10 R HN 0.437 nan 8.270 nan 0.000 0.433 11 A N 1.539 124.352 122.820 -0.012 0.000 1.884 11 A HA -0.276 4.043 4.320 -0.001 0.000 0.219 11 A C 2.463 180.031 177.584 -0.027 0.000 1.197 11 A CA 2.319 54.345 52.037 -0.017 0.000 0.637 11 A CB -0.996 17.991 19.000 -0.022 0.000 0.827 11 A HN 0.479 nan 8.150 nan 0.000 0.450 12 A N -0.880 121.920 122.820 -0.034 0.000 1.903 12 A HA -0.133 4.187 4.320 -0.001 0.000 0.219 12 A C 2.292 179.855 177.584 -0.035 0.000 1.191 12 A CA 2.402 54.416 52.037 -0.038 0.000 0.638 12 A CB -1.190 17.783 19.000 -0.045 0.000 0.823 12 A HN 0.573 nan 8.150 nan 0.000 0.451 13 V N -0.066 119.831 119.914 -0.028 0.000 2.270 13 V HA -0.249 3.871 4.120 -0.001 0.000 0.245 13 V C 2.575 178.675 176.094 0.011 0.000 1.043 13 V CA 1.903 64.197 62.300 -0.010 0.000 1.014 13 V CB -0.840 30.982 31.823 -0.003 0.000 0.645 13 V HN 0.572 nan 8.190 nan 0.000 0.447 14 L N -0.133 121.101 121.223 0.018 0.000 2.012 14 L HA -0.230 4.110 4.340 -0.001 0.000 0.210 14 L C 2.506 179.307 176.870 -0.114 0.000 1.073 14 L CA 1.826 56.670 54.840 0.007 0.000 0.748 14 L CB -0.857 41.215 42.059 0.021 0.000 0.891 14 L HN 0.392 nan 8.230 nan 0.000 0.431 15 D N 0.312 120.655 120.400 -0.094 0.000 2.087 15 D HA -0.204 4.436 4.640 -0.001 0.000 0.192 15 D C 2.131 178.363 176.300 -0.113 0.000 0.993 15 D CA 1.804 55.734 54.000 -0.116 0.000 0.828 15 D CB -0.094 40.660 40.800 -0.076 0.000 0.968 15 D HN 0.345 nan 8.370 nan 0.000 0.448 16 A N 0.246 123.026 122.820 -0.067 0.000 2.121 16 A HA -0.091 4.228 4.320 -0.001 0.000 0.218 16 A C 2.027 179.594 177.584 -0.030 0.000 1.154 16 A CA 0.618 52.628 52.037 -0.044 0.000 0.679 16 A CB -0.302 18.683 19.000 -0.025 0.000 0.795 16 A HN 0.170 nan 8.150 nan 0.000 0.458 17 L N -0.077 121.126 121.223 -0.033 0.000 2.446 17 L HA 0.092 4.432 4.340 -0.001 0.000 0.219 17 L C 1.835 178.679 176.870 -0.044 0.000 1.116 17 L CA 1.829 56.705 54.840 0.059 0.000 0.844 17 L CB -0.184 41.989 42.059 0.189 0.000 0.970 17 L HN 0.671 nan 8.230 nan 0.000 0.457 18 E N -2.969 117.008 120.200 -0.371 0.000 2.601 18 E HA 0.155 4.504 4.350 -0.001 0.000 0.219 18 E C 1.716 178.158 176.600 -0.264 0.000 0.964 18 E CA 0.598 56.614 56.400 -0.641 0.000 1.050 18 E CB -0.090 28.705 29.700 -1.509 0.000 1.068 18 E HN 0.180 nan 8.360 nan 0.000 0.496 19 K N 1.168 121.472 120.400 -0.159 0.000 1.965 19 K HA -0.210 4.109 4.320 -0.001 0.000 0.218 19 K C 2.229 178.802 176.600 -0.044 0.000 1.048 19 K CA 2.238 58.471 56.287 -0.090 0.000 0.960 19 K CB -2.301 30.160 32.500 -0.064 0.000 0.732 19 K HN 0.570 nan 8.250 nan 0.000 0.444 20 H N 0.453 119.512 119.070 -0.020 0.000 2.566 20 H HA 0.251 4.806 4.556 -0.001 0.000 0.285 20 H C 1.507 176.850 175.328 0.024 0.000 1.041 20 H CA 1.660 57.709 56.048 0.002 0.000 1.207 20 H CB -1.898 27.867 29.762 0.006 0.000 1.353 20 H HN 0.981 nan 8.280 nan 0.000 0.604 24 A N -0.058 122.926 122.820 0.274 0.000 2.384 24 A HA 0.949 5.268 4.320 -0.001 0.000 0.312 24 A C -0.020 177.631 177.584 0.113 0.000 1.113 24 A CA -0.559 51.586 52.037 0.181 0.000 0.779 24 A CB 1.575 20.707 19.000 0.219 0.000 1.307 24 A HN 0.291 nan 8.150 nan 0.000 0.436 25 T N 1.254 115.775 114.554 -0.054 0.000 2.875 25 T HA 0.626 4.975 4.350 -0.001 0.000 0.284 25 T C -0.938 173.655 174.700 -0.178 0.000 0.995 25 T CA 0.324 62.412 62.100 -0.020 0.000 1.060 25 T CB 0.158 69.012 68.868 -0.023 0.000 0.967 25 T HN 0.317 nan 8.240 nan 0.000 0.476 26 F N 1.588 121.488 119.950 -0.084 0.000 2.523 26 F HA 0.753 5.280 4.527 -0.001 0.000 0.329 26 F C -0.473 175.183 175.800 -0.240 0.000 1.061 26 F CA -1.340 56.675 58.000 0.024 0.000 0.967 26 F CB 1.305 40.320 39.000 0.026 0.000 1.218 26 F HN 0.417 nan 8.300 nan 0.000 0.480 27 F N 0.002 120.051 119.950 0.164 0.000 2.578 27 F HA 0.266 4.793 4.527 -0.001 0.000 0.311 27 F C -0.484 175.377 175.800 0.103 0.000 1.094 27 F CA -1.342 56.704 58.000 0.077 0.000 0.923 27 F CB 1.658 40.652 39.000 -0.009 0.000 1.230 27 F HN 0.289 nan 8.300 nan 0.000 0.450 28 D N 1.807 122.333 120.400 0.209 0.000 2.557 28 D HA 0.527 5.167 4.640 -0.001 0.000 0.236 28 D C 0.058 176.443 176.300 0.142 0.000 1.154 28 D CA 0.504 54.593 54.000 0.149 0.000 0.985 28 D CB -0.046 40.799 40.800 0.075 0.000 1.010 28 D HN 0.903 nan 8.370 nan 0.000 0.516 29 G N 1.581 110.498 108.800 0.195 0.000 2.375 29 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.663 29 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.663 29 G C -0.866 174.041 174.900 0.012 0.000 1.391 29 G CA -1.316 43.855 45.100 0.117 0.000 0.949 29 G HN 0.380 nan 8.290 nan 0.000 0.646 30 R N 1.255 121.574 120.500 -0.302 0.000 2.446 30 R HA 0.473 4.812 4.340 -0.001 0.000 0.314 30 R C -1.811 174.235 176.300 -0.423 0.000 1.003 30 R CA -0.591 55.216 56.100 -0.488 0.000 1.018 30 R CB -0.173 29.598 30.300 -0.882 0.000 0.945 30 R HN 0.414 nan 8.270 nan 0.000 0.419 31 P HA 0.095 nan 4.420 nan 0.000 0.271 31 P C -0.483 176.340 177.300 -0.794 0.000 1.218 31 P CA -0.018 62.575 63.100 -0.845 0.000 0.780 31 P CB 1.322 32.033 31.700 -1.649 0.000 0.901 32 A N 2.418 124.878 122.820 -0.601 0.000 1.843 32 A HA 0.378 4.697 4.320 -0.001 0.000 0.213 32 A C 0.916 178.199 177.584 -0.502 0.000 1.202 32 A CA 2.079 53.866 52.037 -0.416 0.000 0.607 32 A CB -1.043 17.804 19.000 -0.255 0.000 0.847 32 A HN 0.537 nan 8.150 nan 0.000 0.445 33 V N -1.839 117.718 119.914 -0.594 0.000 3.087 33 V HA 0.652 4.771 4.120 -0.001 0.000 0.306 33 V C -0.731 174.968 176.094 -0.658 0.000 1.187 33 V CA -1.191 60.816 62.300 -0.488 0.000 0.999 33 V CB 1.450 33.188 31.823 -0.141 0.000 1.049 33 V HN 0.240 nan 8.190 nan 0.000 0.431 34 F N 0.867 120.681 119.950 -0.226 0.000 2.535 34 F HA 0.792 5.319 4.527 -0.001 0.000 0.367 34 F C 0.200 175.921 175.800 -0.132 0.000 1.096 34 F CA -0.998 56.819 58.000 -0.305 0.000 1.088 34 F CB 1.074 39.677 39.000 -0.663 0.000 1.387 34 F HN 0.496 nan 8.300 nan 0.000 0.494 35 D N -0.476 119.955 120.400 0.052 0.000 2.342 35 D HA 0.318 4.957 4.640 -0.001 0.000 0.243 35 D C 0.961 177.300 176.300 0.065 0.000 1.019 35 D CA 0.066 54.103 54.000 0.062 0.000 0.864 35 D CB 1.847 42.665 40.800 0.030 0.000 1.315 35 D HN 0.710 nan 8.370 nan 0.000 0.468 36 E N 1.241 121.547 120.200 0.177 0.000 2.187 36 E HA -0.196 4.153 4.350 -0.001 0.000 0.199 36 E C 1.573 178.293 176.600 0.199 0.000 1.004 36 E CA 1.918 58.478 56.400 0.268 0.000 0.813 36 E CB -0.399 29.409 29.700 0.179 0.000 0.736 36 E HN 0.506 nan 8.360 nan 0.000 0.468 37 A N 0.402 123.270 122.820 0.080 0.000 2.238 37 A HA 0.112 4.432 4.320 -0.001 0.000 0.208 37 A C 1.415 178.988 177.584 -0.019 0.000 1.177 37 A CA 0.951 53.017 52.037 0.048 0.000 0.804 37 A CB 0.090 19.112 19.000 0.035 0.000 0.823 37 A HN 0.368 nan 8.150 nan 0.000 0.482 38 D N -0.892 119.414 120.400 -0.157 0.000 2.354 38 D HA 0.119 4.759 4.640 -0.001 0.000 0.209 38 D C -0.314 175.751 176.300 -0.392 0.000 1.015 38 D CA 0.322 54.182 54.000 -0.234 0.000 0.867 38 D CB 0.051 40.746 40.800 -0.176 0.000 0.933 38 D HN 0.476 nan 8.370 nan 0.000 0.520 39 F N 1.394 121.311 119.950 -0.055 0.000 2.396 39 F HA 0.310 4.837 4.527 -0.001 0.000 0.343 39 F C -1.738 174.017 175.800 -0.075 0.000 1.104 39 F CA -2.356 55.561 58.000 -0.139 0.000 1.161 39 F CB 0.425 39.334 39.000 -0.151 0.000 1.146 39 F HN -0.334 nan 8.300 nan 0.000 0.522 40 P HA 0.188 nan 4.420 nan 0.000 0.266 40 P C -0.932 176.211 177.300 -0.261 0.000 1.215 40 P CA -0.118 62.867 63.100 -0.192 0.000 0.763 40 P CB 0.616 32.083 31.700 -0.388 0.000 0.806 41 A N 3.351 126.007 122.820 -0.274 0.000 2.310 41 A HA 0.598 4.918 4.320 -0.001 0.000 0.299 41 A C -0.550 176.918 177.584 -0.194 0.000 1.147 41 A CA -0.411 51.470 52.037 -0.260 0.000 0.818 41 A CB 0.713 19.314 19.000 -0.665 0.000 1.096 41 A HN 0.377 nan 8.150 nan 0.000 0.495 42 V N 1.258 121.102 119.914 -0.116 0.000 2.569 42 V HA 0.658 4.778 4.120 -0.001 0.000 0.301 42 V C 0.054 176.246 176.094 0.163 0.000 1.044 42 V CA -0.225 62.009 62.300 -0.111 0.000 0.874 42 V CB 1.414 32.950 31.823 -0.480 0.000 1.002 42 V HN 1.293 nan 8.190 nan 0.000 0.424 43 A N 4.499 127.477 122.820 0.263 0.000 2.331 43 A HA 0.921 5.241 4.320 -0.001 0.000 0.320 43 A C -0.997 176.748 177.584 0.268 0.000 1.138 43 A CA -0.606 51.638 52.037 0.345 0.000 0.790 43 A CB 1.807 21.062 19.000 0.426 0.000 1.206 43 A HN 0.675 nan 8.150 nan 0.000 0.470 44 V N 3.599 123.669 119.914 0.261 0.000 2.495 44 V HA 0.738 4.857 4.120 -0.001 0.000 0.298 44 V C -0.809 175.390 176.094 0.174 0.000 1.031 44 V CA -0.203 62.166 62.300 0.116 0.000 0.871 44 V CB 0.888 32.789 31.823 0.129 0.000 0.988 44 V HN 1.048 nan 8.190 nan 0.000 0.432 45 Y N 3.455 123.799 120.300 0.073 0.000 2.779 45 Y HA 0.811 5.360 4.550 -0.001 0.000 0.340 45 Y C -1.812 174.098 175.900 0.018 0.000 1.252 45 Y CA -1.713 56.392 58.100 0.008 0.000 1.072 45 Y CB 1.114 39.545 38.460 -0.048 0.000 1.343 45 Y HN 0.392 nan 8.280 nan 0.000 0.450 46 L N 1.837 123.190 121.223 0.216 0.000 2.341 46 L HA 0.945 5.285 4.340 -0.001 0.000 0.267 46 L C -0.376 176.622 176.870 0.214 0.000 1.009 46 L CA -0.784 54.150 54.840 0.157 0.000 0.819 46 L CB 2.509 44.536 42.059 -0.053 0.000 1.323 46 L HN 0.994 nan 8.230 nan 0.000 0.425 47 T N -3.066 111.638 114.554 0.251 0.000 2.883 47 T HA 0.575 4.925 4.350 -0.001 0.000 0.301 47 T C 0.489 175.329 174.700 0.233 0.000 1.158 47 T CA -0.140 62.094 62.100 0.223 0.000 1.007 47 T CB 1.716 70.735 68.868 0.251 0.000 1.186 47 T HN 1.062 nan 8.240 nan 0.000 0.499 48 G N 0.539 109.457 108.800 0.196 0.000 2.258 48 G HA2 0.068 4.028 3.960 -0.001 0.000 0.274 48 G HA3 0.068 4.028 3.960 -0.001 0.000 0.274 48 G C 0.470 175.507 174.900 0.229 0.000 1.021 48 G CA 0.138 45.349 45.100 0.185 0.000 0.798 48 G HN 1.724 nan 8.290 nan 0.000 0.507 49 A N 0.287 123.285 122.820 0.298 0.000 2.505 49 A HA 0.521 4.840 4.320 -0.001 0.000 0.271 49 A C 0.720 178.629 177.584 0.541 0.000 1.112 49 A CA 0.976 53.302 52.037 0.482 0.000 0.781 49 A CB 0.004 19.334 19.000 0.551 0.000 1.059 49 A HN 1.147 nan 8.150 nan 0.000 0.508 50 E N 2.358 122.759 120.200 0.336 0.000 2.336 50 E HA 0.548 4.898 4.350 -0.001 0.000 0.267 50 E C -1.253 174.907 176.600 -0.734 0.000 0.906 50 E CA -0.862 55.470 56.400 -0.114 0.000 0.781 50 E CB 1.112 30.772 29.700 -0.066 0.000 1.261 50 E HN 0.538 nan 8.360 nan 0.000 0.436 51 Y N 0.963 120.478 120.300 -1.308 0.000 2.307 51 Y HA 0.308 4.857 4.550 -0.001 0.000 0.324 51 Y C 0.184 175.680 175.900 -0.674 0.000 1.238 51 Y CA 0.424 57.614 58.100 -1.515 0.000 1.280 51 Y CB 1.874 39.603 38.460 -1.218 0.000 1.248 51 Y HN 0.670 nan 8.280 nan 0.000 0.508 52 T N 2.116 115.859 114.554 -1.352 0.000 2.993 52 T HA 0.456 4.805 4.350 -0.001 0.000 0.260 52 T C 0.428 174.598 174.700 -0.883 0.000 0.939 52 T CA 0.232 61.843 62.100 -0.816 0.000 0.886 52 T CB 0.254 68.841 68.868 -0.467 0.000 1.209 52 T HN 1.188 nan 8.240 nan 0.000 0.518 53 G N 2.077 109.972 108.800 -1.508 0.000 2.443 53 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.209 53 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.209 53 G C -0.838 173.923 174.900 -0.233 0.000 1.176 53 G CA -0.562 44.161 45.100 -0.627 0.000 1.074 53 G HN 0.272 nan 8.290 nan 0.000 0.577 58 S N -0.231 115.499 115.700 0.049 0.000 2.704 58 S HA 0.618 5.087 4.470 -0.001 0.000 0.305 58 S C -0.808 173.850 174.600 0.096 0.000 1.107 58 S CA -0.105 58.135 58.200 0.066 0.000 0.993 58 S CB 1.657 nan 63.200 nan 0.000 1.110 58 S HN 0.126 nan 8.310 nan 0.000 0.534 59 D N 1.340 121.829 120.400 0.148 0.000 2.499 59 D HA 0.416 5.056 4.640 -0.001 0.000 0.225 59 D C -0.371 176.066 176.300 0.228 0.000 1.124 59 D CA 0.074 54.237 54.000 0.272 0.000 0.938 59 D CB 0.195 41.212 40.800 0.361 0.000 1.014 59 D HN 0.324 nan 8.370 nan 0.000 0.517 60 T N 2.154 116.692 114.554 -0.027 0.000 2.916 60 T HA 0.229 4.578 4.350 -0.001 0.000 0.303 60 T C -0.456 174.093 174.700 -0.252 0.000 1.025 60 T CA 0.307 62.323 62.100 -0.140 0.000 1.142 60 T CB 0.440 69.164 68.868 -0.240 0.000 0.947 60 T HN 0.302 nan 8.240 nan 0.000 0.544 61 W N 0.817 121.851 121.300 -0.444 0.000 3.038 61 W HA 0.601 5.260 4.660 -0.001 0.000 0.347 61 W C -0.195 176.014 176.519 -0.516 0.000 1.219 61 W CA -0.665 56.384 57.345 -0.493 0.000 1.142 61 W CB 1.636 30.719 29.460 -0.628 0.000 1.484 61 W HN 0.534 nan 8.180 nan 0.000 0.586 62 Q N 1.028 120.818 119.800 -0.017 0.000 2.522 62 Q HA 0.737 5.076 4.340 -0.001 0.000 0.285 62 Q C -1.546 174.651 176.000 0.328 0.000 0.982 62 Q CA -0.634 55.241 55.803 0.120 0.000 0.805 62 Q CB 2.433 31.193 28.738 0.035 0.000 1.457 62 Q HN 0.685 nan 8.270 nan 0.000 0.394 63 A N 1.498 124.513 122.820 0.324 0.000 2.522 63 A HA 0.475 4.794 4.320 -0.001 0.000 0.291 63 A C -1.928 175.774 177.584 0.197 0.000 1.039 63 A CA -0.770 51.436 52.037 0.281 0.000 0.643 63 A CB 1.356 20.553 19.000 0.329 0.000 1.310 63 A HN 0.579 nan 8.150 nan 0.000 0.436 64 E N 0.653 120.962 120.200 0.181 0.000 2.146 64 E HA 0.425 4.774 4.350 -0.001 0.000 0.282 64 E C -1.220 175.463 176.600 0.138 0.000 0.989 64 E CA -0.586 55.881 56.400 0.111 0.000 0.799 64 E CB 1.858 31.639 29.700 0.135 0.000 1.088 64 E HN 0.518 nan 8.360 nan 0.000 0.397 65 L N 4.824 126.074 121.223 0.044 0.000 2.275 65 L HA 0.252 4.592 4.340 -0.001 0.000 0.288 65 L C -0.497 176.331 176.870 -0.071 0.000 1.046 65 L CA -0.324 54.539 54.840 0.039 0.000 0.805 65 L CB 0.434 42.515 42.059 0.037 0.000 1.193 65 L HN 0.432 nan 8.230 nan 0.000 0.426 66 H N 5.478 124.364 119.070 -0.306 0.000 2.573 66 H HA 0.580 5.135 4.556 -0.001 0.000 0.351 66 H C -0.997 174.103 175.328 -0.380 0.000 1.163 66 H CA -0.708 55.052 56.048 -0.480 0.000 1.205 66 H CB 2.412 31.485 29.762 -1.149 0.000 1.605 66 H HN 0.484 nan 8.280 nan 0.000 0.525 67 I N 1.904 122.375 120.570 -0.165 0.000 2.603 67 I HA 0.041 4.211 4.170 -0.001 0.000 0.276 67 I C -0.348 175.683 176.117 -0.143 0.000 1.133 67 I CA -0.012 61.234 61.300 -0.090 0.000 1.070 67 I CB 1.842 39.831 38.000 -0.019 0.000 1.215 67 I HN 0.529 nan 8.210 nan 0.000 0.487 68 E N 4.861 124.996 120.200 -0.108 0.000 2.204 68 E HA 0.732 5.081 4.350 -0.001 0.000 0.276 68 E C -1.369 175.056 176.600 -0.293 0.000 0.974 68 E CA -0.703 55.554 56.400 -0.238 0.000 0.815 68 E CB 1.766 31.339 29.700 -0.212 0.000 1.119 68 E HN 0.286 nan 8.360 nan 0.000 0.393 69 V N 5.003 124.639 119.914 -0.463 0.000 2.417 69 V HA 0.394 4.513 4.120 -0.001 0.000 0.291 69 V C -0.925 174.826 176.094 -0.572 0.000 1.024 69 V CA -0.596 61.442 62.300 -0.437 0.000 0.861 69 V CB 0.708 32.321 31.823 -0.349 0.000 0.985 69 V HN 0.534 nan 8.190 nan 0.000 0.436 70 F N 5.076 124.803 119.950 -0.371 0.000 2.467 70 F HA 0.693 5.220 4.527 -0.001 0.000 0.336 70 F C 0.012 175.672 175.800 -0.232 0.000 1.123 70 F CA -0.586 57.227 58.000 -0.311 0.000 0.964 70 F CB 1.405 40.017 39.000 -0.647 0.000 1.136 70 F HN 0.178 nan 8.300 nan 0.000 0.447 71 L N 4.377 125.572 121.223 -0.046 0.000 2.303 71 L HA 0.628 4.967 4.340 -0.001 0.000 0.266 71 L C -2.361 174.203 176.870 -0.510 0.000 1.011 71 L CA -2.278 52.442 54.840 -0.201 0.000 0.818 71 L CB 2.607 44.568 42.059 -0.163 0.000 1.326 71 L HN 0.314 nan 8.230 nan 0.000 0.435 72 P HA 0.259 nan 4.420 nan 0.000 0.278 72 P C -0.168 176.910 177.300 -0.370 0.000 1.238 72 P CA 0.320 62.865 63.100 -0.925 0.000 0.794 72 P CB 1.734 32.888 31.700 -0.908 0.000 0.955 73 A N 1.905 124.571 122.820 -0.257 0.000 5.700 73 A HA -0.147 4.172 4.320 -0.001 0.000 0.288 73 A C 0.705 178.222 177.584 -0.112 0.000 2.009 73 A CA 1.595 53.548 52.037 -0.139 0.000 0.716 73 A CB -2.684 16.247 19.000 -0.113 0.000 1.208 73 A HN 0.833 nan 8.150 nan 0.000 0.371 74 Q N -1.434 118.312 119.800 -0.089 0.000 2.503 74 Q HA 0.699 5.039 4.340 -0.001 0.000 0.227 74 Q C -0.031 175.938 176.000 -0.053 0.000 1.109 74 Q CA 0.634 56.394 55.803 -0.071 0.000 0.922 74 Q CB -0.053 28.646 28.738 -0.064 0.000 1.249 74 Q HN 2.530 nan 8.270 nan 0.000 0.530 75 V N 2.038 121.926 119.914 -0.042 0.000 2.472 75 V HA 0.814 4.933 4.120 -0.001 0.000 0.290 75 V C -1.881 174.212 176.094 -0.002 0.000 1.037 75 V CA -2.593 59.694 62.300 -0.020 0.000 0.908 75 V CB 1.601 33.413 31.823 -0.018 0.000 0.985 75 V HN 0.722 nan 8.190 nan 0.000 0.454 76 P HA 0.077 nan 4.420 nan 0.000 0.263 76 P C -0.237 177.080 177.300 0.029 0.000 1.195 76 P CA 0.115 63.216 63.100 0.002 0.000 0.762 76 P CB 0.987 32.689 31.700 0.003 0.000 0.799 77 D N 2.853 123.258 120.400 0.008 0.000 2.244 77 D HA -0.233 4.406 4.640 -0.001 0.000 0.197 77 D C 2.272 178.659 176.300 0.145 0.000 1.006 77 D CA 2.289 56.332 54.000 0.072 0.000 0.888 77 D CB -0.595 40.092 40.800 -0.189 0.000 0.912 77 D HN 0.593 nan 8.370 nan 0.000 0.452 78 S N 0.939 116.684 115.700 0.074 0.000 2.377 78 S HA -0.297 4.173 4.470 -0.001 0.000 0.224 78 S C 1.901 176.580 174.600 0.133 0.000 1.042 78 S CA 2.003 60.258 58.200 0.093 0.000 1.086 78 S CB -0.715 62.515 63.200 0.050 0.000 0.995 78 S HN 0.341 nan 8.310 nan 0.000 0.428 79 E N 0.141 120.408 120.200 0.111 0.000 2.233 79 E HA -0.158 4.192 4.350 -0.001 0.000 0.199 79 E C 1.856 178.569 176.600 0.189 0.000 1.004 79 E CA 0.891 57.371 56.400 0.134 0.000 0.819 79 E CB -0.220 29.539 29.700 0.098 0.000 0.738 79 E HN 0.714 nan 8.360 nan 0.000 0.478 80 L N 0.371 121.709 121.223 0.192 0.000 2.095 80 L HA -0.138 4.202 4.340 -0.001 0.000 0.204 80 L C 2.088 179.129 176.870 0.284 0.000 1.080 80 L CA 0.784 55.751 54.840 0.211 0.000 0.759 80 L CB -0.203 41.977 42.059 0.202 0.000 0.914 80 L HN 0.089 nan 8.230 nan 0.000 0.439 81 D N 0.329 120.918 120.400 0.316 0.000 2.123 81 D HA -0.182 4.457 4.640 -0.001 0.000 0.196 81 D C 2.172 178.634 176.300 0.271 0.000 0.992 81 D CA 1.500 55.700 54.000 0.333 0.000 0.833 81 D CB 0.041 41.003 40.800 0.270 0.000 0.954 81 D HN 0.315 nan 8.370 nan 0.000 0.455 82 A N 0.387 123.340 122.820 0.222 0.000 1.865 82 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 82 A C 2.206 179.904 177.584 0.189 0.000 1.191 82 A CA 1.489 53.630 52.037 0.172 0.000 0.623 82 A CB -1.337 17.748 19.000 0.141 0.000 0.826 82 A HN 0.347 nan 8.150 nan 0.000 0.444 83 W N -0.662 120.688 121.300 0.084 0.000 2.338 83 W HA -0.199 4.461 4.660 -0.001 0.000 0.304 83 W C 2.286 178.846 176.519 0.068 0.000 1.212 83 W CA 2.324 59.707 57.345 0.064 0.000 1.264 83 W CB -0.175 29.310 29.460 0.042 0.000 1.142 83 W HN 0.389 nan 8.180 nan 0.000 0.512 84 M N 1.191 121.019 119.600 0.379 0.000 2.067 84 M HA -0.117 4.363 4.480 -0.001 0.000 0.260 84 M C 2.351 178.800 176.300 0.248 0.000 1.069 84 M CA 2.829 58.280 55.300 0.253 0.000 1.117 84 M CB -1.333 31.414 32.600 0.244 0.000 1.334 84 M HN 0.128 nan 8.290 nan 0.000 0.407 85 E N -0.694 119.696 120.200 0.317 0.000 2.085 85 E HA -0.194 4.156 4.350 -0.001 0.000 0.194 85 E C 2.026 178.738 176.600 0.186 0.000 0.994 85 E CA 2.157 58.757 56.400 0.333 0.000 0.801 85 E CB -1.523 28.294 29.700 0.195 0.000 0.743 85 E HN 0.810 nan 8.360 nan 0.000 0.453 86 S N -1.791 113.942 115.700 0.054 0.000 2.503 86 S HA 0.209 4.679 4.470 -0.001 0.000 0.215 86 S C 1.879 176.407 174.600 -0.119 0.000 1.003 86 S CA 0.599 58.776 58.200 -0.039 0.000 0.910 86 S CB 0.368 63.509 63.200 -0.098 0.000 0.790 86 S HN 0.294 nan 8.310 nan 0.000 0.514 87 R N -0.066 120.327 120.500 -0.179 0.000 2.316 87 R HA 0.517 4.857 4.340 -0.001 0.000 0.201 87 R C 1.349 177.646 176.300 -0.005 0.000 0.888 87 R CA 0.371 56.324 56.100 -0.245 0.000 1.041 87 R CB -0.004 29.788 30.300 -0.847 0.000 1.115 87 R HN 0.375 nan 8.270 nan 0.000 0.559 88 I N -1.566 119.044 120.570 0.067 0.000 3.366 88 I HA 0.049 4.218 4.170 -0.001 0.000 0.267 88 I C 1.344 177.515 176.117 0.090 0.000 1.149 88 I CA 0.532 61.880 61.300 0.081 0.000 1.436 88 I CB -1.087 36.929 38.000 0.027 0.000 1.379 88 I HN -0.036 nan 8.210 nan 0.000 0.460 89 Y N 2.147 122.514 120.300 0.112 0.000 2.081 89 Y HA -0.154 4.396 4.550 -0.001 0.000 0.280 89 Y C -0.164 175.779 175.900 0.072 0.000 1.163 89 Y CA 2.196 60.359 58.100 0.106 0.000 1.135 89 Y CB -2.397 36.119 38.460 0.093 0.000 0.970 89 Y HN 0.190 nan 8.280 nan 0.000 0.498 90 P HA -0.159 nan 4.420 nan 0.000 0.218 90 P C 1.548 178.903 177.300 0.091 0.000 1.146 90 P CA 1.622 64.792 63.100 0.117 0.000 0.813 90 P CB 0.010 31.753 31.700 0.072 0.000 0.778 91 V N -1.761 118.210 119.914 0.096 0.000 2.992 91 V HA -0.040 4.079 4.120 -0.001 0.000 0.250 91 V C 2.075 178.204 176.094 0.059 0.000 1.090 91 V CA 1.116 63.456 62.300 0.067 0.000 1.101 91 V CB -0.815 31.049 31.823 0.068 0.000 0.743 91 V HN 0.084 nan 8.190 nan 0.000 0.468 92 M N 0.323 119.977 119.600 0.089 0.000 2.419 92 M HA 0.042 4.521 4.480 -0.001 0.000 0.264 92 M C 2.399 178.709 176.300 0.018 0.000 1.082 92 M CA 1.574 56.904 55.300 0.049 0.000 1.119 92 M CB -1.396 31.279 32.600 0.125 0.000 1.398 92 M HN 0.499 nan 8.290 nan 0.000 0.453 93 S N -0.010 115.728 115.700 0.063 0.000 2.453 93 S HA -0.058 4.412 4.470 -0.001 0.000 0.231 93 S C 0.705 175.310 174.600 0.007 0.000 1.005 93 S CA 1.070 59.295 58.200 0.041 0.000 0.949 93 S CB -0.182 63.053 63.200 0.058 0.000 0.774 93 S HN 0.410 nan 8.310 nan 0.000 0.510 94 D N -0.206 120.196 120.400 0.003 0.000 2.358 94 D HA 0.523 5.163 4.640 -0.001 0.000 0.253 94 D C -1.152 175.138 176.300 -0.016 0.000 1.288 94 D CA -0.311 53.685 54.000 -0.007 0.000 0.950 94 D CB 0.295 41.096 40.800 0.001 0.000 1.197 94 D HN 0.192 nan 8.370 nan 0.000 0.550 95 I N 5.392 125.944 120.570 -0.030 0.000 2.719 95 I HA 0.214 4.384 4.170 -0.001 0.000 0.275 95 I C -1.850 174.246 176.117 -0.036 0.000 1.228 95 I CA -1.735 59.544 61.300 -0.035 0.000 1.035 95 I CB 1.970 39.940 38.000 -0.049 0.000 1.286 95 I HN 0.167 nan 8.210 nan 0.000 0.531 96 P HA -0.205 nan 4.420 nan 0.000 0.216 96 P C 1.730 179.016 177.300 -0.024 0.000 1.153 96 P CA 1.379 64.465 63.100 -0.022 0.000 0.858 96 P CB 0.366 32.056 31.700 -0.016 0.000 0.789 97 A N -0.602 122.202 122.820 -0.026 0.000 1.948 97 A HA -0.219 4.100 4.320 -0.001 0.000 0.220 97 A C 2.122 179.686 177.584 -0.033 0.000 1.177 97 A CA 1.755 53.775 52.037 -0.027 0.000 0.636 97 A CB -1.636 17.346 19.000 -0.030 0.000 0.815 97 A HN 0.187 nan 8.150 nan 0.000 0.449 98 L N -0.250 120.947 121.223 -0.043 0.000 2.072 98 L HA -0.032 4.307 4.340 -0.001 0.000 0.205 98 L C 2.449 179.293 176.870 -0.044 0.000 1.079 98 L CA 2.456 57.263 54.840 -0.055 0.000 0.752 98 L CB -0.994 41.019 42.059 -0.077 0.000 0.906 98 L HN 0.290 nan 8.230 nan 0.000 0.436 99 S N 0.140 115.818 115.700 -0.038 0.000 2.365 99 S HA -0.228 4.242 4.470 -0.001 0.000 0.221 99 S C 1.605 176.200 174.600 -0.008 0.000 1.037 99 S CA 1.605 59.791 58.200 -0.023 0.000 1.060 99 S CB -0.649 62.539 63.200 -0.020 0.000 0.974 99 S HN 0.556 nan 8.310 nan 0.000 0.427 100 D N 1.144 121.539 120.400 -0.008 0.000 2.203 100 D HA -0.124 4.516 4.640 -0.001 0.000 0.199 100 D C 1.676 177.981 176.300 0.009 0.000 0.997 100 D CA 0.939 54.940 54.000 0.001 0.000 0.863 100 D CB -0.265 40.533 40.800 -0.003 0.000 0.928 100 D HN 0.338 nan 8.370 nan 0.000 0.458 101 L N 0.303 121.527 121.223 0.001 0.000 2.418 101 L HA 0.117 4.456 4.340 -0.001 0.000 0.218 101 L C 1.371 178.265 176.870 0.040 0.000 1.125 101 L CA 0.150 54.994 54.840 0.007 0.000 0.835 101 L CB -0.041 42.001 42.059 -0.029 0.000 0.953 101 L HN 0.054 nan 8.230 nan 0.000 0.454 102 I N -5.054 115.541 120.570 0.042 0.000 3.023 102 I HA 0.349 4.518 4.170 -0.001 0.000 0.312 102 I C 0.849 177.021 176.117 0.092 0.000 1.056 102 I CA -0.584 60.774 61.300 0.095 0.000 1.033 102 I CB 1.807 39.846 38.000 0.065 0.000 1.233 102 I HN -0.141 nan 8.210 nan 0.000 0.462 103 T N -0.966 113.661 114.554 0.122 0.000 3.069 103 T HA 0.379 4.728 4.350 -0.001 0.000 0.252 103 T C 0.361 175.100 174.700 0.066 0.000 1.053 103 T CA 0.279 62.429 62.100 0.083 0.000 0.964 103 T CB -0.746 68.171 68.868 0.082 0.000 1.005 103 T HN 1.124 nan 8.240 nan 0.000 0.532 104 S N -0.094 115.648 115.700 0.070 0.000 2.752 104 S HA 0.466 4.935 4.470 -0.001 0.000 0.279 104 S C -1.578 173.057 174.600 0.059 0.000 0.949 104 S CA -1.134 57.099 58.200 0.055 0.000 0.916 104 S CB 0.872 64.104 63.200 0.054 0.000 1.157 104 S HN 0.599 nan 8.310 nan 0.000 0.459 105 M N 2.553 122.180 119.600 0.045 0.000 2.426 105 M HA 0.775 5.255 4.480 -0.001 0.000 0.289 105 M C -2.238 174.109 176.300 0.080 0.000 1.168 105 M CA -0.469 54.858 55.300 0.045 0.000 0.933 105 M CB 1.756 34.333 32.600 -0.038 0.000 1.750 105 M HN 1.477 nan 8.290 nan 0.000 0.494 106 V N 2.569 122.579 119.914 0.159 0.000 3.204 106 V HA 0.920 5.040 4.120 -0.001 0.000 0.298 106 V C -1.080 175.202 176.094 0.314 0.000 1.328 106 V CA -0.081 62.341 62.300 0.204 0.000 1.035 106 V CB 2.332 34.224 31.823 0.116 0.000 1.095 106 V HN 1.186 nan 8.190 nan 0.000 0.442 107 A N 2.456 125.425 122.820 0.248 0.000 2.425 107 A HA 0.663 4.983 4.320 -0.001 0.000 0.242 107 A C 1.006 178.586 177.584 -0.006 0.000 1.077 107 A CA 0.660 52.727 52.037 0.049 0.000 0.781 107 A CB 0.646 19.663 19.000 0.029 0.000 1.020 107 A HN 1.952 nan 8.150 nan 0.000 0.494 108 S N 1.335 116.975 115.700 -0.100 0.000 3.792 108 S HA 0.569 5.039 4.470 -0.001 0.000 0.229 108 S C 0.730 175.290 174.600 -0.067 0.000 1.118 108 S CA 0.620 58.787 58.200 -0.056 0.000 0.877 108 S CB -0.243 62.928 63.200 -0.049 0.000 1.077 108 S HN 1.867 nan 8.310 nan 0.000 0.546 109 G N -0.145 108.581 108.800 -0.124 0.000 2.725 109 G HA2 0.624 4.583 3.960 -0.001 0.000 0.288 109 G HA3 0.624 4.583 3.960 -0.001 0.000 0.288 109 G C -2.354 172.495 174.900 -0.084 0.000 1.399 109 G CA -0.785 44.270 45.100 -0.074 0.000 0.859 109 G HN 0.451 nan 8.290 nan 0.000 0.479 110 Y N 0.996 121.205 120.300 -0.153 0.000 2.344 110 Y HA 0.392 4.941 4.550 -0.001 0.000 0.328 110 Y C -0.987 174.778 175.900 -0.226 0.000 1.067 110 Y CA -0.779 57.198 58.100 -0.205 0.000 1.247 110 Y CB 1.262 39.641 38.460 -0.136 0.000 1.113 110 Y HN 0.441 nan 8.280 nan 0.000 0.465 111 D N 3.845 124.026 120.400 -0.365 0.000 2.299 111 D HA 0.266 4.905 4.640 -0.001 0.000 0.243 111 D C -1.305 174.742 176.300 -0.423 0.000 0.982 111 D CA -0.322 53.548 54.000 -0.217 0.000 0.924 111 D CB 1.990 42.742 40.800 -0.080 0.000 1.238 111 D HN 0.433 nan 8.370 nan 0.000 0.484 112 Y N 0.408 120.712 120.300 0.007 0.000 2.364 112 Y HA 0.458 5.008 4.550 -0.001 0.000 0.340 112 Y C 0.455 176.366 175.900 0.017 0.000 0.975 112 Y CA -0.621 57.483 58.100 0.006 0.000 1.089 112 Y CB 1.729 40.216 38.460 0.045 0.000 1.192 112 Y HN -0.002 nan 8.280 nan 0.000 0.454 113 R N 1.224 121.816 120.500 0.153 0.000 2.808 113 R HA 0.969 5.309 4.340 -0.001 0.000 0.272 113 R C -0.426 175.950 176.300 0.127 0.000 0.995 113 R CA -1.119 55.073 56.100 0.153 0.000 0.917 113 R CB 1.941 32.368 30.300 0.212 0.000 1.217 113 R HN 0.763 nan 8.270 nan 0.000 0.471 114 R N 0.241 120.703 120.500 -0.062 0.000 2.906 114 R HA 0.393 4.733 4.340 -0.001 0.000 0.258 114 R C -1.521 174.204 176.300 -0.958 0.000 1.156 114 R CA -0.650 55.182 56.100 -0.447 0.000 0.996 114 R CB 0.332 30.469 30.300 -0.272 0.000 1.259 114 R HN 0.748 nan 8.270 nan 0.000 0.462 115 D N 0.081 119.749 120.400 -1.222 0.000 2.485 115 D HA 0.187 4.826 4.640 -0.001 0.000 0.229 115 D C -0.093 175.943 176.300 -0.440 0.000 1.101 115 D CA -0.315 53.088 54.000 -0.995 0.000 0.906 115 D CB 0.596 40.627 40.800 -1.282 0.000 1.019 115 D HN 0.480 nan 8.370 nan 0.000 0.516 116 D N 2.618 122.861 120.400 -0.262 0.000 2.087 116 D HA -0.211 4.429 4.640 -0.001 0.000 0.192 116 D C 0.940 177.172 176.300 -0.112 0.000 0.993 116 D CA 0.891 54.803 54.000 -0.147 0.000 0.828 116 D CB 0.109 40.859 40.800 -0.084 0.000 0.968 116 D HN 0.538 nan 8.370 nan 0.000 0.448 117 D N 0.500 120.851 120.400 -0.082 0.000 2.239 117 D HA -0.125 4.514 4.640 -0.001 0.000 0.202 117 D C 1.461 177.730 176.300 -0.052 0.000 0.993 117 D CA 1.485 55.456 54.000 -0.048 0.000 0.874 117 D CB 0.293 41.082 40.800 -0.018 0.000 0.922 117 D HN 0.288 nan 8.370 nan 0.000 0.464 118 A N -1.371 121.398 122.820 -0.085 0.000 1.730 118 A HA 0.537 4.856 4.320 -0.001 0.000 0.160 118 A C 1.374 178.893 177.584 -0.109 0.000 1.746 118 A CA 0.840 52.835 52.037 -0.070 0.000 1.283 118 A CB 0.740 19.723 19.000 -0.030 0.000 0.995 118 A HN 0.185 nan 8.150 nan 0.000 0.764 119 G N -1.028 107.670 108.800 -0.170 0.000 2.207 119 G HA2 0.050 4.009 3.960 -0.001 0.000 0.193 119 G HA3 0.050 4.009 3.960 -0.001 0.000 0.193 119 G C 0.202 175.006 174.900 -0.161 0.000 1.050 119 G CA 0.190 45.169 45.100 -0.201 0.000 0.780 119 G HN 0.423 nan 8.290 nan 0.000 0.504 120 L N 0.481 121.631 121.223 -0.121 0.000 2.456 120 L HA 0.340 4.680 4.340 -0.001 0.000 0.224 120 L C 1.202 178.166 176.870 0.156 0.000 1.148 120 L CA 0.920 55.803 54.840 0.072 0.000 0.825 120 L CB -0.808 41.426 42.059 0.292 0.000 0.937 120 L HN 0.677 nan 8.230 nan 0.000 0.450 121 W N -4.061 117.225 121.300 -0.022 0.000 3.319 121 W HA 0.613 5.273 4.660 0.000 0.000 0.300 121 W C -0.789 175.733 176.519 0.004 0.000 1.244 121 W CA -0.811 56.493 57.345 -0.068 0.000 1.193 121 W CB 0.302 29.787 29.460 0.042 0.000 1.359 121 W HN -0.206 nan 8.180 nan 0.000 0.568 122 S N 1.197 117.062 115.700 0.275 0.000 2.600 122 S HA 0.885 5.355 4.470 -0.001 0.000 0.300 122 S C -0.345 174.432 174.600 0.295 0.000 1.087 122 S CA -0.224 58.087 58.200 0.185 0.000 0.965 122 S CB 1.913 65.141 63.200 0.046 0.000 1.089 122 S HN 1.327 nan 8.310 nan 0.000 0.496 123 S N -0.586 115.222 115.700 0.179 0.000 2.565 123 S HA 0.864 5.334 4.470 -0.001 0.000 0.269 123 S C -0.912 173.602 174.600 -0.144 0.000 1.153 123 S CA -0.156 57.977 58.200 -0.111 0.000 0.835 123 S CB 0.937 63.808 63.200 -0.548 0.000 1.122 123 S HN 2.076 nan 8.310 nan 0.000 0.462 124 A N 0.905 123.541 122.820 -0.308 0.000 2.330 124 A HA 0.768 5.087 4.320 -0.001 0.000 0.327 124 A C -1.155 176.101 177.584 -0.548 0.000 1.155 124 A CA -0.448 51.305 52.037 -0.472 0.000 0.803 124 A CB 1.178 19.925 19.000 -0.420 0.000 1.208 124 A HN 0.824 nan 8.150 nan 0.000 0.477 125 D N 2.139 122.170 120.400 -0.614 0.000 2.469 125 D HA 0.439 5.079 4.640 -0.001 0.000 0.251 125 D C -1.236 174.738 176.300 -0.544 0.000 1.173 125 D CA -0.164 53.573 54.000 -0.438 0.000 0.882 125 D CB 1.011 41.694 40.800 -0.195 0.000 1.129 125 D HN 0.346 nan 8.370 nan 0.000 0.549 126 L N 3.722 124.639 121.223 -0.510 0.000 2.326 126 L HA 0.627 4.966 4.340 -0.001 0.000 0.278 126 L C -0.163 176.443 176.870 -0.439 0.000 1.092 126 L CA 0.229 54.771 54.840 -0.498 0.000 0.810 126 L CB 1.277 43.081 42.059 -0.426 0.000 1.153 126 L HN 0.529 nan 8.230 nan 0.000 0.439 127 T N 0.878 115.134 114.554 -0.496 0.000 2.909 127 T HA 0.656 5.005 4.350 -0.001 0.000 0.299 127 T C -1.057 173.352 174.700 -0.486 0.000 1.073 127 T CA -0.658 61.159 62.100 -0.471 0.000 0.999 127 T CB 1.222 69.810 68.868 -0.467 0.000 1.098 127 T HN 0.360 nan 8.240 nan 0.000 0.477 128 Y N -0.395 119.817 120.300 -0.146 0.000 2.504 128 Y HA 0.633 5.182 4.550 -0.001 0.000 0.344 128 Y C 0.270 176.147 175.900 -0.040 0.000 1.023 128 Y CA -1.367 56.697 58.100 -0.060 0.000 1.020 128 Y CB 1.748 40.188 38.460 -0.035 0.000 1.282 128 Y HN 0.904 nan 8.280 nan 0.000 0.454 129 V N 4.771 124.776 119.914 0.152 0.000 2.509 129 V HA 0.778 4.898 4.120 -0.001 0.000 0.284 129 V C -0.229 175.949 176.094 0.140 0.000 1.047 129 V CA -0.708 61.663 62.300 0.118 0.000 0.952 129 V CB 0.894 32.770 31.823 0.087 0.000 0.988 129 V HN 0.708 nan 8.190 nan 0.000 0.469 130 I N 2.081 122.748 120.570 0.162 0.000 2.769 130 I HA 0.910 5.080 4.170 -0.001 0.000 0.298 130 I C -0.089 176.198 176.117 0.283 0.000 1.128 130 I CA -0.669 60.742 61.300 0.186 0.000 1.031 130 I CB 2.362 40.451 38.000 0.149 0.000 1.235 130 I HN 0.613 nan 8.210 nan 0.000 0.423 131 T N 1.586 116.294 114.554 0.257 0.000 2.885 131 T HA 0.816 5.165 4.350 -0.001 0.000 0.285 131 T C -0.865 174.045 174.700 0.350 0.000 1.019 131 T CA -0.604 61.628 62.100 0.220 0.000 1.010 131 T CB 1.536 70.456 68.868 0.086 0.000 1.022 131 T HN 0.906 nan 8.240 nan 0.000 0.466 132 Y N -2.927 117.448 120.300 0.124 0.000 2.677 132 Y HA 0.767 5.317 4.550 -0.001 0.000 0.334 132 Y C -0.647 175.348 175.900 0.158 0.000 1.196 132 Y CA -1.316 56.855 58.100 0.118 0.000 1.059 132 Y CB 0.274 38.802 38.460 0.113 0.000 1.315 132 Y HN 0.838 nan 8.280 nan 0.000 0.455 133 E N 2.703 123.019 120.200 0.194 0.000 2.175 133 E HA 0.612 4.961 4.350 -0.001 0.000 0.278 133 E C -1.105 175.606 176.600 0.185 0.000 0.969 133 E CA -0.893 55.590 56.400 0.138 0.000 0.796 133 E CB 1.988 31.755 29.700 0.111 0.000 1.104 133 E HN 0.799 nan 8.360 nan 0.000 0.395 134 M N 0.000 119.679 119.600 0.132 0.000 2.572 134 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 134 M CA 0.000 55.314 55.300 0.023 0.000 0.988 134 M CB 0.000 32.411 32.600 -0.315 0.000 1.302 134 M HN 0.000 nan 8.290 nan 0.000 0.411