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 1d02_1_B DATA FIRST_RESID 3 DATA SEQUENCE KSELSGRLNW QALAGLKASG AEQNLYNVFN AVFEGTKYVL YEKPKHLKNL DATA SEQUENCE YAQVVLPDDV IKEIFNPLID LSTTQWGVSP AFAIENTETH KILFGEIKRQ DATA SEQUENCE DGWVEGKDPS AGRGNAHERS CKLFTPGLLK AYRTIGGIND EEILPFWVVF DATA SEQUENCE EGDITRDPKR VREITFWYDH YQDNYFMWRP NESGEKLVQH FNEKLKKYLD 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.579 176.600 -0.035 0.000 0.988 3 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 3 K CB 0.000 32.468 32.500 -0.054 0.000 1.064 4 S N 1.383 117.067 115.700 -0.026 0.000 2.572 4 S HA 0.089 4.560 4.470 0.001 0.000 0.279 4 S C 1.113 175.705 174.600 -0.012 0.000 1.341 4 S CA -0.218 57.971 58.200 -0.019 0.000 1.043 4 S CB 1.443 64.635 63.200 -0.013 0.000 0.887 4 S HN 0.600 nan 8.310 nan 0.000 0.516 5 E N 1.079 121.274 120.200 -0.008 0.000 2.077 5 E HA -0.176 4.174 4.350 0.001 0.000 0.193 5 E C 1.723 178.340 176.600 0.028 0.000 0.989 5 E CA 1.261 57.664 56.400 0.005 0.000 0.800 5 E CB -0.338 29.363 29.700 0.002 0.000 0.746 5 E HN 0.755 nan 8.360 nan 0.000 0.452 6 L N 1.659 122.896 121.223 0.023 0.000 2.079 6 L HA -0.178 4.162 4.340 0.001 0.000 0.210 6 L C 2.470 179.359 176.870 0.032 0.000 1.081 6 L CA 2.517 57.376 54.840 0.032 0.000 0.752 6 L CB -0.876 41.195 42.059 0.020 0.000 0.896 6 L HN 0.192 nan 8.230 nan 0.000 0.433 7 S N -1.687 114.021 115.700 0.014 0.000 2.500 7 S HA 0.008 4.478 4.470 0.001 0.000 0.239 7 S C 1.566 176.174 174.600 0.013 0.000 0.989 7 S CA 0.651 58.850 58.200 -0.002 0.000 0.951 7 S CB -0.687 62.501 63.200 -0.022 0.000 0.759 7 S HN 0.527 nan 8.310 nan 0.000 0.523 8 G N 0.423 109.260 108.800 0.063 0.000 3.839 8 G HA2 0.270 4.230 3.960 0.001 0.000 0.286 8 G HA3 0.270 4.230 3.960 0.001 0.000 0.286 8 G C 0.067 175.088 174.900 0.201 0.000 1.005 8 G CA -0.823 44.374 45.100 0.162 0.000 0.824 8 G HN 0.424 nan 8.290 nan 0.000 0.489 9 R N 1.074 121.660 120.500 0.145 0.000 2.522 9 R HA 0.283 4.623 4.340 0.001 0.000 0.284 9 R C 0.070 176.462 176.300 0.153 0.000 1.032 9 R CA -0.097 56.106 56.100 0.171 0.000 1.049 9 R CB 0.238 30.631 30.300 0.154 0.000 0.956 9 R HN 0.092 nan 8.270 nan 0.000 0.422 10 L N 2.873 124.155 121.223 0.098 0.000 2.456 10 L HA 0.138 4.478 4.340 0.001 0.000 0.257 10 L C 0.813 177.536 176.870 -0.245 0.000 1.162 10 L CA -0.551 54.199 54.840 -0.150 0.000 0.808 10 L CB 0.518 42.268 42.059 -0.515 0.000 1.136 10 L HN 0.648 nan 8.230 nan 0.000 0.466 11 N N 0.341 118.899 118.700 -0.237 0.000 3.034 11 N HA 0.036 4.776 4.740 0.001 0.000 0.265 11 N C 0.463 175.871 175.510 -0.170 0.000 1.166 11 N CA -0.064 52.917 53.050 -0.115 0.000 1.081 11 N CB 0.080 38.546 38.487 -0.035 0.000 1.378 11 N HN 0.442 nan 8.380 nan 0.000 0.520 12 W N 0.967 122.280 121.300 0.021 0.000 2.392 12 W HA -0.120 4.541 4.660 0.001 0.000 0.279 12 W C 1.886 178.400 176.519 -0.008 0.000 1.225 12 W CA 0.230 57.571 57.345 -0.006 0.000 1.233 12 W CB 0.150 29.606 29.460 -0.007 0.000 1.122 12 W HN 0.464 nan 8.180 nan 0.000 0.561 13 Q N 0.245 120.157 119.800 0.187 0.000 2.119 13 Q HA -0.099 4.241 4.340 0.001 0.000 0.201 13 Q C 2.432 178.471 176.000 0.063 0.000 0.972 13 Q CA 1.975 57.846 55.803 0.113 0.000 0.847 13 Q CB -0.830 27.960 28.738 0.087 0.000 0.903 13 Q HN 0.278 nan 8.270 nan 0.000 0.433 14 A N 0.380 123.219 122.820 0.032 0.000 1.930 14 A HA -0.135 4.186 4.320 0.001 0.000 0.217 14 A C 1.989 179.566 177.584 -0.012 0.000 1.175 14 A CA 1.150 53.190 52.037 0.004 0.000 0.627 14 A CB -0.588 18.403 19.000 -0.014 0.000 0.815 14 A HN 0.368 nan 8.150 nan 0.000 0.443 15 L N -0.221 120.985 121.223 -0.029 0.000 2.056 15 L HA -0.004 4.337 4.340 0.001 0.000 0.207 15 L C 2.599 179.482 176.870 0.022 0.000 1.078 15 L CA 2.108 56.923 54.840 -0.041 0.000 0.749 15 L CB -0.787 41.224 42.059 -0.080 0.000 0.901 15 L HN 0.320 nan 8.230 nan 0.000 0.433 16 A N -0.528 122.332 122.820 0.065 0.000 1.933 16 A HA -0.051 4.269 4.320 0.001 0.000 0.218 16 A C 2.329 179.937 177.584 0.040 0.000 1.175 16 A CA 1.442 53.517 52.037 0.064 0.000 0.628 16 A CB -1.519 17.528 19.000 0.078 0.000 0.814 16 A HN 0.528 nan 8.150 nan 0.000 0.444 17 G N -0.118 108.701 108.800 0.032 0.000 2.418 17 G HA2 -0.142 3.818 3.960 0.001 0.000 0.217 17 G HA3 -0.142 3.818 3.960 0.001 0.000 0.217 17 G C 1.482 176.392 174.900 0.017 0.000 1.158 17 G CA 1.185 46.298 45.100 0.023 0.000 0.771 17 G HN 0.510 nan 8.290 nan 0.000 0.545 18 L N 0.859 122.088 121.223 0.010 0.000 2.017 18 L HA 0.040 4.381 4.340 0.001 0.000 0.208 18 L C 2.640 179.520 176.870 0.017 0.000 1.073 18 L CA 2.615 57.460 54.840 0.007 0.000 0.745 18 L CB -0.561 41.493 42.059 -0.008 0.000 0.894 18 L HN 0.264 nan 8.230 nan 0.000 0.432 19 K N -0.573 119.840 120.400 0.023 0.000 2.026 19 K HA -0.168 4.153 4.320 0.001 0.000 0.208 19 K C 1.938 178.553 176.600 0.026 0.000 1.048 19 K CA 1.430 57.736 56.287 0.031 0.000 0.929 19 K CB -0.305 32.220 32.500 0.042 0.000 0.713 19 K HN 0.449 nan 8.250 nan 0.000 0.439 20 A N 0.868 123.702 122.820 0.024 0.000 2.070 20 A HA -0.122 4.199 4.320 0.001 0.000 0.220 20 A C 2.000 179.594 177.584 0.016 0.000 1.159 20 A CA 1.845 53.895 52.037 0.020 0.000 0.656 20 A CB -0.590 18.422 19.000 0.020 0.000 0.800 20 A HN 0.579 nan 8.150 nan 0.000 0.453 21 S N -1.734 113.975 115.700 0.016 0.000 2.481 21 S HA 0.273 4.743 4.470 0.001 0.000 0.231 21 S C 1.658 176.265 174.600 0.012 0.000 0.996 21 S CA 1.299 59.508 58.200 0.014 0.000 0.942 21 S CB -0.486 62.722 63.200 0.014 0.000 0.768 21 S HN 1.891 nan 8.310 nan 0.000 0.520 22 G N 0.916 109.724 108.800 0.013 0.000 2.205 22 G HA2 -0.168 3.792 3.960 0.001 0.000 0.261 22 G HA3 -0.168 3.792 3.960 0.001 0.000 0.261 22 G C 0.339 175.245 174.900 0.010 0.000 0.980 22 G CA 0.107 45.214 45.100 0.011 0.000 0.632 22 G HN 1.422 nan 8.290 nan 0.000 0.533 23 A N 0.385 123.213 122.820 0.013 0.000 2.531 23 A HA 0.480 4.800 4.320 0.001 0.000 0.236 23 A C 0.667 178.260 177.584 0.015 0.000 1.062 23 A CA 0.880 52.926 52.037 0.014 0.000 0.760 23 A CB 0.211 19.221 19.000 0.017 0.000 0.995 23 A HN 0.805 nan 8.150 nan 0.000 0.501 24 E N 1.761 121.968 120.200 0.012 0.000 2.415 24 E HA 0.060 4.411 4.350 0.001 0.000 0.263 24 E C -0.292 176.322 176.600 0.024 0.000 0.995 24 E CA 0.123 56.526 56.400 0.006 0.000 0.915 24 E CB 0.297 29.996 29.700 -0.002 0.000 0.951 24 E HN 0.663 nan 8.360 nan 0.000 0.449 25 Q N 3.077 122.894 119.800 0.027 0.000 2.235 25 Q HA 0.257 4.597 4.340 0.001 0.000 0.250 25 Q C -0.664 175.404 176.000 0.113 0.000 0.909 25 Q CA -0.530 55.325 55.803 0.086 0.000 0.910 25 Q CB 1.254 30.077 28.738 0.142 0.000 1.223 25 Q HN 0.581 nan 8.270 nan 0.000 0.432 26 N N 0.229 119.051 118.700 0.203 0.000 2.697 26 N HA 0.213 4.953 4.740 0.001 0.000 0.272 26 N C -0.085 175.597 175.510 0.287 0.000 1.381 26 N CA -0.840 52.372 53.050 0.270 0.000 0.797 26 N CB 0.654 39.270 38.487 0.215 0.000 1.523 26 N HN 0.507 nan 8.380 nan 0.000 0.518 27 L N -0.693 120.632 121.223 0.171 0.000 2.079 27 L HA -0.120 4.221 4.340 0.001 0.000 0.210 27 L C 1.228 177.886 176.870 -0.354 0.000 1.081 27 L CA 1.535 56.206 54.840 -0.283 0.000 0.752 27 L CB -0.312 41.386 42.059 -0.602 0.000 0.896 27 L HN 0.634 nan 8.230 nan 0.000 0.433 28 Y N 0.363 120.651 120.300 -0.021 0.000 2.133 28 Y HA -0.235 4.315 4.550 0.001 0.000 0.287 28 Y C 2.614 178.493 175.900 -0.034 0.000 1.134 28 Y CA 1.511 59.599 58.100 -0.020 0.000 1.133 28 Y CB -0.849 37.622 38.460 0.019 0.000 0.987 28 Y HN 0.460 nan 8.280 nan 0.000 0.502 29 N N 0.289 119.068 118.700 0.132 0.000 2.309 29 N HA -0.117 4.624 4.740 0.001 0.000 0.182 29 N C 1.543 177.014 175.510 -0.064 0.000 1.018 29 N CA 1.325 54.401 53.050 0.044 0.000 0.876 29 N CB -1.106 37.414 38.487 0.055 0.000 0.972 29 N HN 0.244 nan 8.380 nan 0.000 0.434 30 V N 0.173 120.006 119.914 -0.135 0.000 2.270 30 V HA -0.133 3.987 4.120 0.001 0.000 0.245 30 V C 1.945 177.719 176.094 -0.533 0.000 1.043 30 V CA 1.525 63.633 62.300 -0.320 0.000 1.014 30 V CB -0.718 30.849 31.823 -0.425 0.000 0.645 30 V HN 0.137 nan 8.190 nan 0.000 0.447 31 F N 0.532 120.171 119.950 -0.518 0.000 2.259 31 F HA -0.099 4.429 4.527 0.001 0.000 0.298 31 F C 2.232 177.588 175.800 -0.740 0.000 1.088 31 F CA 1.719 59.194 58.000 -0.876 0.000 1.358 31 F CB -0.454 37.959 39.000 -0.979 0.000 1.040 31 F HN 0.209 nan 8.300 nan 0.000 0.505 32 N N -0.018 118.581 118.700 -0.168 0.000 2.120 32 N HA -0.187 4.553 4.740 0.001 0.000 0.188 32 N C 1.970 177.445 175.510 -0.059 0.000 1.024 32 N CA 0.885 53.913 53.050 -0.037 0.000 0.852 32 N CB -0.226 38.281 38.487 0.033 0.000 1.003 32 N HN 0.237 nan 8.380 nan 0.000 0.424 33 A N 0.559 123.306 122.820 -0.122 0.000 1.873 33 A HA -0.066 4.255 4.320 0.001 0.000 0.215 33 A C 2.266 179.769 177.584 -0.135 0.000 1.186 33 A CA 0.987 52.963 52.037 -0.101 0.000 0.616 33 A CB -0.842 18.095 19.000 -0.105 0.000 0.823 33 A HN 0.178 nan 8.150 nan 0.000 0.442 34 V N -0.940 118.802 119.914 -0.287 0.000 2.913 34 V HA -0.095 4.026 4.120 0.001 0.000 0.260 34 V C 1.669 177.724 176.094 -0.064 0.000 1.098 34 V CA 1.293 63.389 62.300 -0.341 0.000 1.121 34 V CB -0.666 30.771 31.823 -0.644 0.000 0.714 34 V HN 0.624 nan 8.190 nan 0.000 0.487 35 F N -0.483 119.410 119.950 -0.095 0.000 2.765 35 F HA 0.236 4.763 4.527 0.001 0.000 0.302 35 F C 1.114 176.907 175.800 -0.011 0.000 1.111 35 F CA -0.547 57.440 58.000 -0.021 0.000 1.359 35 F CB 0.273 39.280 39.000 0.011 0.000 1.097 35 F HN 0.169 nan 8.300 nan 0.000 0.577 36 E N 0.801 121.085 120.200 0.140 0.000 2.493 36 E HA 0.067 4.417 4.350 0.001 0.000 0.255 36 E C 1.129 177.768 176.600 0.064 0.000 0.999 36 E CA 0.725 57.173 56.400 0.081 0.000 0.934 36 E CB 0.401 30.126 29.700 0.041 0.000 0.940 36 E HN 0.467 nan 8.360 nan 0.000 0.473 37 G N 3.003 111.832 108.800 0.048 0.000 2.184 37 G HA2 -0.329 3.631 3.960 0.001 0.000 0.264 37 G HA3 -0.329 3.631 3.960 0.001 0.000 0.264 37 G C 0.521 175.431 174.900 0.017 0.000 0.975 37 G CA 0.750 45.867 45.100 0.028 0.000 0.642 37 G HN 0.666 nan 8.290 nan 0.000 0.536 38 T N -2.613 111.958 114.554 0.029 0.000 2.893 38 T HA 0.651 5.001 4.350 0.001 0.000 0.279 38 T C 1.424 176.051 174.700 -0.122 0.000 0.991 38 T CA 0.259 62.357 62.100 -0.004 0.000 0.950 38 T CB 1.393 70.330 68.868 0.115 0.000 1.223 38 T HN 0.499 nan 8.240 nan 0.000 0.585 39 K N -0.794 119.434 120.400 -0.287 0.000 2.459 39 K HA 0.074 4.394 4.320 0.001 0.000 0.193 39 K C -0.547 175.687 176.600 -0.609 0.000 1.030 39 K CA -0.003 56.021 56.287 -0.438 0.000 1.026 39 K CB -0.331 31.851 32.500 -0.530 0.000 0.809 39 K HN 0.618 nan 8.250 nan 0.000 0.504 40 Y N 1.668 121.715 120.300 -0.421 0.000 2.320 40 Y HA 0.316 4.867 4.550 0.001 0.000 0.324 40 Y C 0.281 175.788 175.900 -0.656 0.000 1.190 40 Y CA -1.167 56.483 58.100 -0.750 0.000 1.215 40 Y CB 1.649 39.186 38.460 -1.540 0.000 1.221 40 Y HN -0.093 nan 8.280 nan 0.000 0.486 41 V N 1.659 121.328 119.914 -0.407 0.000 2.841 41 V HA 0.679 4.800 4.120 0.001 0.000 0.310 41 V C -1.469 174.471 176.094 -0.256 0.000 1.090 41 V CA -1.152 61.011 62.300 -0.228 0.000 0.930 41 V CB 1.809 33.461 31.823 -0.285 0.000 1.014 41 V HN 0.640 nan 8.190 nan 0.000 0.425 42 L N 4.390 125.613 121.223 -0.000 0.000 2.295 42 L HA 0.679 5.019 4.340 0.001 0.000 0.285 42 L C -1.103 175.748 176.870 -0.032 0.000 1.035 42 L CA -0.174 54.669 54.840 0.006 0.000 0.806 42 L CB 1.243 43.378 42.059 0.126 0.000 1.214 42 L HN 0.742 nan 8.230 nan 0.000 0.426 43 Y N 2.743 123.174 120.300 0.218 0.000 2.377 43 Y HA 0.462 5.012 4.550 0.001 0.000 0.339 43 Y C -0.125 175.955 175.900 0.300 0.000 1.011 43 Y CA -0.885 57.347 58.100 0.221 0.000 1.093 43 Y CB 1.602 40.192 38.460 0.216 0.000 1.201 43 Y HN 0.528 nan 8.280 nan 0.000 0.455 44 E N 2.650 123.099 120.200 0.414 0.000 2.174 44 E HA 0.184 4.534 4.350 0.001 0.000 0.282 44 E C -0.589 176.162 176.600 0.252 0.000 0.992 44 E CA -0.935 55.665 56.400 0.332 0.000 0.803 44 E CB 1.152 30.869 29.700 0.030 0.000 1.090 44 E HN 0.463 nan 8.360 nan 0.000 0.396 45 K N 2.305 122.863 120.400 0.264 0.000 3.451 45 K HA -0.136 4.184 4.320 0.001 0.000 0.273 45 K C -2.262 174.437 176.600 0.164 0.000 0.944 45 K CA -0.330 56.067 56.287 0.184 0.000 0.734 45 K CB -0.773 31.791 32.500 0.106 0.000 1.437 45 K HN 0.369 nan 8.250 nan 0.000 0.454 46 P HA -0.088 nan 4.420 nan 0.000 0.268 46 P C -0.423 176.960 177.300 0.139 0.000 1.208 46 P CA 0.336 63.578 63.100 0.237 0.000 0.777 46 P CB 0.585 32.588 31.700 0.505 0.000 0.875 47 K N 0.927 121.304 120.400 -0.040 0.000 2.399 47 K HA 0.058 4.379 4.320 0.001 0.000 0.204 47 K C 1.203 177.712 176.600 -0.150 0.000 1.023 47 K CA 0.047 56.270 56.287 -0.106 0.000 1.127 47 K CB -0.165 32.242 32.500 -0.156 0.000 0.856 47 K HN 0.501 nan 8.250 nan 0.000 0.514 48 H N 0.407 119.445 119.070 -0.055 0.000 2.489 48 H HA -0.062 4.494 4.556 0.001 0.000 0.293 48 H C 1.017 176.237 175.328 -0.179 0.000 1.066 48 H CA 0.992 56.996 56.048 -0.072 0.000 1.305 48 H CB -0.043 29.762 29.762 0.070 0.000 1.386 48 H HN 0.029 nan 8.280 nan 0.000 0.551 49 L N 0.330 121.473 121.223 -0.133 0.000 2.965 49 L HA 0.165 4.506 4.340 0.001 0.000 0.254 49 L C 1.869 178.642 176.870 -0.162 0.000 1.220 49 L CA -0.048 54.662 54.840 -0.217 0.000 1.023 49 L CB 0.291 42.133 42.059 -0.361 0.000 1.355 49 L HN 0.101 nan 8.230 nan 0.000 0.545 50 K N 0.825 121.157 120.400 -0.114 0.000 2.211 50 K HA -0.096 4.225 4.320 0.001 0.000 0.203 50 K C 0.549 177.095 176.600 -0.089 0.000 1.050 50 K CA 0.845 57.084 56.287 -0.081 0.000 0.945 50 K CB 0.247 32.708 32.500 -0.065 0.000 0.732 50 K HN 0.190 nan 8.250 nan 0.000 0.451 51 N N 0.781 119.410 118.700 -0.118 0.000 2.696 51 N HA 0.162 4.903 4.740 0.001 0.000 0.246 51 N C -0.132 175.284 175.510 -0.157 0.000 1.057 51 N CA -0.192 52.787 53.050 -0.118 0.000 0.867 51 N CB 0.772 39.200 38.487 -0.099 0.000 1.141 51 N HN 0.096 nan 8.380 nan 0.000 0.517 52 L N 1.645 122.723 121.223 -0.242 0.000 2.758 52 L HA 0.246 4.586 4.340 0.001 0.000 0.234 52 L C 0.722 177.513 176.870 -0.131 0.000 1.049 52 L CA 0.130 54.779 54.840 -0.318 0.000 0.908 52 L CB 0.103 41.734 42.059 -0.714 0.000 1.362 52 L HN 0.365 nan 8.230 nan 0.000 0.499 53 Y N -0.404 119.968 120.300 0.120 0.000 2.524 53 Y HA 0.270 4.821 4.550 0.001 0.000 0.270 53 Y C 2.562 178.565 175.900 0.172 0.000 1.094 53 Y CA 0.273 58.471 58.100 0.165 0.000 1.276 53 Y CB 0.030 38.637 38.460 0.246 0.000 1.130 53 Y HN 0.053 nan 8.280 nan 0.000 0.536 54 A N 0.592 123.544 122.820 0.220 0.000 2.024 54 A HA -0.214 4.107 4.320 0.001 0.000 0.220 54 A C 1.770 179.325 177.584 -0.050 0.000 1.164 54 A CA 1.483 53.479 52.037 -0.068 0.000 0.643 54 A CB -0.459 18.152 19.000 -0.649 0.000 0.806 54 A HN 0.523 nan 8.150 nan 0.000 0.451 55 Q N -0.284 119.505 119.800 -0.019 0.000 2.246 55 Q HA 0.219 4.559 4.340 0.001 0.000 0.202 55 Q C -0.451 175.565 176.000 0.026 0.000 0.883 55 Q CA -0.421 55.370 55.803 -0.019 0.000 0.952 55 Q CB 0.386 29.102 28.738 -0.038 0.000 1.078 55 Q HN 0.375 nan 8.270 nan 0.000 0.493 56 V N 1.745 121.704 119.914 0.075 0.000 2.599 56 V HA -0.048 4.072 4.120 0.001 0.000 0.300 56 V C 0.456 176.579 176.094 0.048 0.000 1.034 56 V CA 0.187 62.533 62.300 0.078 0.000 1.115 56 V CB 0.907 32.800 31.823 0.117 0.000 0.934 56 V HN 0.030 nan 8.190 nan 0.000 0.485 57 V N 7.498 127.431 119.914 0.032 0.000 2.555 57 V HA 0.264 4.384 4.120 0.001 0.000 0.286 57 V C 0.179 176.285 176.094 0.020 0.000 1.044 57 V CA -0.042 62.270 62.300 0.020 0.000 1.026 57 V CB 0.992 32.823 31.823 0.013 0.000 0.981 57 V HN 0.566 nan 8.190 nan 0.000 0.480 58 L N 6.676 127.908 121.223 0.016 0.000 2.365 58 L HA 0.530 4.870 4.340 0.001 0.000 0.273 58 L C -2.315 174.560 176.870 0.008 0.000 1.000 58 L CA -1.908 52.940 54.840 0.013 0.000 0.819 58 L CB 2.148 44.217 42.059 0.016 0.000 1.284 58 L HN 0.443 nan 8.230 nan 0.000 0.418 59 P HA 0.056 nan 4.420 nan 0.000 0.269 59 P C -0.080 177.222 177.300 0.004 0.000 1.215 59 P CA -0.259 62.843 63.100 0.005 0.000 0.780 59 P CB 0.717 32.419 31.700 0.004 0.000 0.898 60 D N 1.058 121.460 120.400 0.003 0.000 2.158 60 D HA -0.183 4.457 4.640 0.001 0.000 0.197 60 D C 1.189 177.491 176.300 0.004 0.000 0.995 60 D CA 1.509 55.510 54.000 0.002 0.000 0.846 60 D CB -0.388 40.413 40.800 0.002 0.000 0.941 60 D HN 0.556 nan 8.370 nan 0.000 0.456 61 D N -0.242 120.161 120.400 0.004 0.000 2.371 61 D HA -0.076 4.564 4.640 0.001 0.000 0.221 61 D C 1.784 178.088 176.300 0.007 0.000 0.986 61 D CA 0.258 54.262 54.000 0.005 0.000 0.899 61 D CB -0.216 40.587 40.800 0.004 0.000 0.902 61 D HN 0.141 nan 8.370 nan 0.000 0.530 62 V N 0.471 120.390 119.914 0.007 0.000 2.672 62 V HA -0.047 4.073 4.120 0.001 0.000 0.242 62 V C 2.450 178.551 176.094 0.012 0.000 1.059 62 V CA 0.208 62.513 62.300 0.009 0.000 1.081 62 V CB -0.044 31.783 31.823 0.007 0.000 0.752 62 V HN 0.117 nan 8.190 nan 0.000 0.472 63 I N 0.857 121.433 120.570 0.009 0.000 2.194 63 I HA -0.309 3.862 4.170 0.001 0.000 0.246 63 I C 2.417 178.541 176.117 0.013 0.000 1.093 63 I CA 1.959 63.264 61.300 0.008 0.000 1.355 63 I CB -1.049 36.952 38.000 0.001 0.000 1.046 63 I HN 0.374 nan 8.210 nan 0.000 0.413 64 K N 0.740 121.147 120.400 0.013 0.000 2.211 64 K HA -0.179 4.142 4.320 0.001 0.000 0.204 64 K C 1.452 178.066 176.600 0.025 0.000 1.047 64 K CA 1.198 57.495 56.287 0.017 0.000 0.935 64 K CB 0.206 32.714 32.500 0.013 0.000 0.728 64 K HN 0.251 nan 8.250 nan 0.000 0.452 65 E N 0.496 120.711 120.200 0.025 0.000 2.474 65 E HA 0.083 4.434 4.350 0.001 0.000 0.195 65 E C 0.800 177.426 176.600 0.044 0.000 1.039 65 E CA 0.107 56.525 56.400 0.029 0.000 0.881 65 E CB 0.113 29.825 29.700 0.020 0.000 0.970 65 E HN 0.510 nan 8.360 nan 0.000 0.486 66 I N -3.268 117.334 120.570 0.053 0.000 3.217 66 I HA 0.484 4.654 4.170 0.001 0.000 0.308 66 I C -0.231 175.972 176.117 0.143 0.000 1.091 66 I CA -1.396 59.954 61.300 0.084 0.000 1.013 66 I CB 1.106 39.142 38.000 0.061 0.000 1.250 66 I HN -0.278 nan 8.210 nan 0.000 0.496 67 F N 3.237 123.194 119.950 0.011 0.000 2.420 67 F HA 0.435 4.962 4.527 0.000 0.000 0.352 67 F C -0.498 175.324 175.800 0.036 0.000 1.108 67 F CA -0.789 57.221 58.000 0.017 0.000 1.162 67 F CB 0.247 39.253 39.000 0.010 0.000 1.118 67 F HN 0.397 nan 8.300 nan 0.000 0.510 68 N N 8.546 126.970 118.700 -0.461 0.000 2.706 68 N HA 0.228 4.968 4.740 0.001 0.000 0.240 68 N C -2.664 172.429 175.510 -0.696 0.000 1.039 68 N CA -1.048 51.718 53.050 -0.474 0.000 0.888 68 N CB 1.075 39.457 38.487 -0.174 0.000 1.128 68 N HN 0.440 nan 8.380 nan 0.000 0.512 69 P HA 0.063 nan 4.420 nan 0.000 0.269 69 P C 0.134 177.315 177.300 -0.199 0.000 1.209 69 P CA -0.216 62.547 63.100 -0.562 0.000 0.776 69 P CB 1.407 32.908 31.700 -0.332 0.000 0.876 70 L N 3.520 124.699 121.223 -0.073 0.000 2.533 70 L HA 0.220 4.560 4.340 0.001 0.000 0.239 70 L C 0.807 177.664 176.870 -0.021 0.000 1.376 70 L CA -0.038 54.782 54.840 -0.032 0.000 1.240 70 L CB -1.243 40.820 42.059 0.007 0.000 1.487 70 L HN 0.338 nan 8.230 nan 0.000 0.419 71 I N -4.020 116.525 120.570 -0.042 0.000 3.145 71 I HA 0.548 4.718 4.170 0.001 0.000 0.313 71 I C -0.793 175.280 176.117 -0.075 0.000 1.122 71 I CA -1.020 60.255 61.300 -0.041 0.000 0.987 71 I CB 2.209 40.197 38.000 -0.022 0.000 1.236 71 I HN -0.142 nan 8.210 nan 0.000 0.453 72 D N 2.800 123.147 120.400 -0.088 0.000 2.441 72 D HA 0.330 4.970 4.640 0.001 0.000 0.221 72 D C 0.786 176.987 176.300 -0.165 0.000 1.156 72 D CA -0.190 53.747 54.000 -0.105 0.000 0.896 72 D CB 0.825 41.575 40.800 -0.084 0.000 1.028 72 D HN 0.641 nan 8.370 nan 0.000 0.509 73 L N 2.444 123.556 121.223 -0.185 0.000 2.265 73 L HA -0.152 4.188 4.340 0.001 0.000 0.215 73 L C 2.346 179.076 176.870 -0.233 0.000 1.117 73 L CA 1.003 55.677 54.840 -0.276 0.000 0.782 73 L CB -0.409 41.514 42.059 -0.225 0.000 0.914 73 L HN 0.388 nan 8.230 nan 0.000 0.441 74 S N -1.277 114.330 115.700 -0.154 0.000 2.469 74 S HA -0.127 4.344 4.470 0.001 0.000 0.238 74 S C 1.558 176.079 174.600 -0.131 0.000 0.998 74 S CA 1.278 59.404 58.200 -0.124 0.000 0.957 74 S CB -0.498 62.650 63.200 -0.087 0.000 0.764 74 S HN 0.563 nan 8.310 nan 0.000 0.514 75 T N -2.504 111.958 114.554 -0.153 0.000 3.170 75 T HA 0.300 4.651 4.350 0.001 0.000 0.288 75 T C 0.101 174.689 174.700 -0.185 0.000 0.992 75 T CA -0.409 61.607 62.100 -0.140 0.000 0.909 75 T CB 0.189 68.995 68.868 -0.103 0.000 1.133 75 T HN 0.145 nan 8.240 nan 0.000 0.530 76 T N 3.231 117.612 114.554 -0.287 0.000 2.806 76 T HA 0.364 4.715 4.350 0.001 0.000 0.290 76 T C -0.346 174.091 174.700 -0.438 0.000 0.966 76 T CA -0.358 61.488 62.100 -0.423 0.000 1.060 76 T CB 1.260 69.694 68.868 -0.723 0.000 0.927 76 T HN 0.327 nan 8.240 nan 0.000 0.485 77 Q N 2.509 122.124 119.800 -0.310 0.000 2.394 77 Q HA 0.260 4.600 4.340 0.001 0.000 0.259 77 Q C -1.182 174.830 176.000 0.019 0.000 1.021 77 Q CA -0.615 55.090 55.803 -0.162 0.000 0.805 77 Q CB 1.288 29.978 28.738 -0.079 0.000 1.226 77 Q HN 0.543 nan 8.270 nan 0.000 0.476 78 W N 1.848 123.138 121.300 -0.018 0.000 2.600 78 W HA 0.678 5.338 4.660 0.000 0.000 0.325 78 W C 0.170 176.617 176.519 -0.121 0.000 1.034 78 W CA -0.890 56.471 57.345 0.026 0.000 1.226 78 W CB 1.581 31.134 29.460 0.155 0.000 1.379 78 W HN 0.773 nan 8.180 nan 0.000 0.466 79 G N 0.881 109.729 108.800 0.080 0.000 2.726 79 G HA2 0.637 4.597 3.960 0.001 0.000 0.198 79 G HA3 0.637 4.597 3.960 0.001 0.000 0.198 79 G C -1.185 173.679 174.900 -0.060 0.000 1.195 79 G CA -0.178 44.778 45.100 -0.239 0.000 0.951 79 G HN 0.584 nan 8.290 nan 0.000 0.532 80 V N -2.516 117.348 119.914 -0.083 0.000 3.074 80 V HA 0.900 5.021 4.120 0.001 0.000 0.314 80 V C -0.422 175.667 176.094 -0.008 0.000 1.117 80 V CA -0.417 61.883 62.300 0.001 0.000 1.014 80 V CB 1.678 33.519 31.823 0.029 0.000 1.057 80 V HN 1.301 nan 8.190 nan 0.000 0.438 81 S N 2.467 118.184 115.700 0.028 0.000 2.539 81 S HA 0.643 5.113 4.470 0.001 0.000 0.235 81 S C -2.536 172.108 174.600 0.074 0.000 1.326 81 S CA -0.926 57.301 58.200 0.045 0.000 1.183 81 S CB 0.523 63.755 63.200 0.054 0.000 1.073 81 S HN 0.834 nan 8.310 nan 0.000 0.480 82 P HA 0.220 nan 4.420 nan 0.000 0.268 82 P C 0.710 178.102 177.300 0.153 0.000 1.208 82 P CA -0.163 62.998 63.100 0.103 0.000 0.777 82 P CB 0.560 32.332 31.700 0.121 0.000 0.875 83 A N 2.280 125.197 122.820 0.162 0.000 1.933 83 A HA 0.064 4.384 4.320 0.001 0.000 0.218 83 A C 0.649 178.537 177.584 0.507 0.000 1.175 83 A CA 1.520 53.749 52.037 0.319 0.000 0.628 83 A CB -0.996 18.222 19.000 0.364 0.000 0.814 83 A HN 0.646 nan 8.150 nan 0.000 0.444 84 F N -5.320 114.769 119.950 0.232 0.000 2.817 84 F HA 0.731 5.258 4.527 0.001 0.000 0.317 84 F C -0.768 175.150 175.800 0.197 0.000 1.168 84 F CA -1.054 57.085 58.000 0.232 0.000 0.911 84 F CB 0.791 39.846 39.000 0.091 0.000 1.337 84 F HN 0.265 nan 8.300 nan 0.000 0.464 85 A N 1.256 124.259 122.820 0.305 0.000 2.572 85 A HA 0.822 5.142 4.320 0.001 0.000 0.295 85 A C -1.905 175.711 177.584 0.052 0.000 1.072 85 A CA -0.751 51.303 52.037 0.028 0.000 0.691 85 A CB 1.562 20.542 19.000 -0.033 0.000 1.291 85 A HN 0.835 nan 8.150 nan 0.000 0.404 86 I N 1.366 121.877 120.570 -0.099 0.000 2.418 86 I HA 0.393 4.563 4.170 0.001 0.000 0.287 86 I C -0.137 175.870 176.117 -0.184 0.000 1.008 86 I CA -0.151 61.061 61.300 -0.147 0.000 1.104 86 I CB 1.841 39.721 38.000 -0.199 0.000 1.264 86 I HN 0.836 nan 8.210 nan 0.000 0.438 87 E N 6.101 126.149 120.200 -0.252 0.000 2.183 87 E HA 0.237 4.588 4.350 0.001 0.000 0.271 87 E C -0.876 175.631 176.600 -0.155 0.000 0.919 87 E CA -0.789 55.512 56.400 -0.166 0.000 0.781 87 E CB 1.457 31.105 29.700 -0.087 0.000 1.140 87 E HN 0.480 nan 8.360 nan 0.000 0.402 88 N N 2.920 121.548 118.700 -0.121 0.000 2.437 88 N HA 0.011 4.752 4.740 0.001 0.000 0.243 88 N C 0.453 175.764 175.510 -0.332 0.000 1.041 88 N CA 0.034 52.902 53.050 -0.303 0.000 0.940 88 N CB 1.289 39.658 38.487 -0.197 0.000 1.133 88 N HN 0.613 nan 8.380 nan 0.000 0.506 89 T N 0.370 114.698 114.554 -0.376 0.000 3.113 89 T HA 0.021 4.372 4.350 0.001 0.000 0.263 89 T C 1.002 175.371 174.700 -0.551 0.000 1.143 89 T CA 0.887 62.773 62.100 -0.356 0.000 1.090 89 T CB 0.043 68.788 68.868 -0.205 0.000 0.922 89 T HN 0.536 nan 8.240 nan 0.000 0.521 90 E N 1.154 121.071 120.200 -0.472 0.000 2.140 90 E HA -0.026 4.324 4.350 0.001 0.000 0.191 90 E C 2.390 178.745 176.600 -0.408 0.000 0.973 90 E CA 1.414 57.578 56.400 -0.393 0.000 0.829 90 E CB 0.094 29.631 29.700 -0.272 0.000 0.781 90 E HN 0.770 nan 8.360 nan 0.000 0.466 91 T N -2.788 111.560 114.554 -0.344 0.000 3.037 91 T HA -0.012 4.339 4.350 0.001 0.000 0.251 91 T C 0.549 175.203 174.700 -0.077 0.000 1.079 91 T CA 0.173 62.174 62.100 -0.166 0.000 1.067 91 T CB 0.087 68.899 68.868 -0.092 0.000 0.948 91 T HN 0.155 nan 8.240 nan 0.000 0.496 92 H N 0.457 119.507 119.070 -0.035 0.000 3.080 92 H HA -0.095 4.461 4.556 0.001 0.000 0.254 92 H C -0.226 175.098 175.328 -0.006 0.000 1.179 92 H CA 0.945 56.989 56.048 -0.007 0.000 1.144 92 H CB -1.835 27.935 29.762 0.013 0.000 1.261 92 H HN 0.531 nan 8.280 nan 0.000 0.333 93 K N 0.700 121.121 120.400 0.035 0.000 2.218 93 K HA 0.608 4.929 4.320 0.001 0.000 0.276 93 K C 0.639 177.217 176.600 -0.037 0.000 1.022 93 K CA -0.180 56.121 56.287 0.022 0.000 0.946 93 K CB 1.361 33.880 32.500 0.030 0.000 1.000 93 K HN 0.075 nan 8.250 nan 0.000 0.468 94 I N 3.024 123.529 120.570 -0.108 0.000 2.582 94 I HA 0.246 4.417 4.170 0.001 0.000 0.292 94 I C -1.191 174.693 176.117 -0.388 0.000 1.066 94 I CA -1.168 59.940 61.300 -0.321 0.000 1.053 94 I CB 1.813 39.436 38.000 -0.629 0.000 1.241 94 I HN 0.329 nan 8.210 nan 0.000 0.421 95 L N 6.308 127.324 121.223 -0.346 0.000 2.287 95 L HA 0.588 4.929 4.340 0.001 0.000 0.287 95 L C -1.365 175.287 176.870 -0.363 0.000 1.022 95 L CA 0.179 54.916 54.840 -0.172 0.000 0.814 95 L CB 0.724 42.826 42.059 0.071 0.000 1.217 95 L HN 0.274 nan 8.230 nan 0.000 0.420 96 F N 3.249 123.198 119.950 -0.003 0.000 2.385 96 F HA 0.757 5.284 4.527 0.001 0.000 0.336 96 F C 1.094 176.800 175.800 -0.157 0.000 1.100 96 F CA 0.122 58.046 58.000 -0.125 0.000 1.116 96 F CB 1.804 40.646 39.000 -0.262 0.000 1.166 96 F HN 0.622 nan 8.300 nan 0.000 0.511 97 G N 1.379 109.890 108.800 -0.482 0.000 2.658 97 G HA2 0.689 4.650 3.960 0.001 0.000 0.292 97 G HA3 0.689 4.650 3.960 0.001 0.000 0.292 97 G C -1.576 172.978 174.900 -0.577 0.000 1.320 97 G CA -0.577 43.963 45.100 -0.934 0.000 0.933 97 G HN 0.377 nan 8.290 nan 0.000 0.476 98 E N -0.648 119.422 120.200 -0.217 0.000 2.369 98 E HA 0.576 4.926 4.350 0.001 0.000 0.270 98 E C -0.984 175.675 176.600 0.099 0.000 0.909 98 E CA -0.635 55.766 56.400 0.002 0.000 0.775 98 E CB 2.805 32.501 29.700 -0.006 0.000 1.270 98 E HN 0.366 nan 8.360 nan 0.000 0.445 99 I N 1.620 122.254 120.570 0.108 0.000 2.468 99 I HA 0.254 4.425 4.170 0.001 0.000 0.285 99 I C -0.556 175.587 176.117 0.043 0.000 1.039 99 I CA -0.776 60.569 61.300 0.076 0.000 1.074 99 I CB 1.366 39.457 38.000 0.152 0.000 1.228 99 I HN -0.087 nan 8.210 nan 0.000 0.436 100 K N 7.099 127.480 120.400 -0.030 0.000 2.449 100 K HA 0.505 4.825 4.320 0.001 0.000 0.257 100 K C -0.661 176.043 176.600 0.173 0.000 0.989 100 K CA -0.554 55.780 56.287 0.079 0.000 0.916 100 K CB 1.853 34.396 32.500 0.072 0.000 1.136 100 K HN 0.551 nan 8.250 nan 0.000 0.439 101 R N 1.948 122.540 120.500 0.152 0.000 2.407 101 R HA 0.394 4.734 4.340 0.001 0.000 0.303 101 R C -0.241 176.135 176.300 0.126 0.000 0.981 101 R CA -0.604 55.574 56.100 0.131 0.000 0.905 101 R CB 1.659 32.015 30.300 0.094 0.000 1.099 101 R HN 0.517 nan 8.270 nan 0.000 0.459 102 Q N 1.317 121.176 119.800 0.098 0.000 2.527 102 Q HA 0.163 4.503 4.340 0.001 0.000 0.280 102 Q C -1.410 174.606 176.000 0.026 0.000 0.977 102 Q CA -0.731 55.112 55.803 0.068 0.000 0.837 102 Q CB 2.095 30.875 28.738 0.070 0.000 1.454 102 Q HN 0.475 nan 8.270 nan 0.000 0.387 103 D N 0.004 120.418 120.400 0.024 0.000 2.393 103 D HA 0.606 5.247 4.640 0.001 0.000 0.246 103 D C 0.002 176.304 176.300 0.003 0.000 1.275 103 D CA 0.617 54.626 54.000 0.015 0.000 0.979 103 D CB 0.929 41.744 40.800 0.025 0.000 1.101 103 D HN 0.687 nan 8.370 nan 0.000 0.505 104 G N -1.400 107.414 108.800 0.023 0.000 2.523 104 G HA2 0.264 4.225 3.960 0.001 0.000 0.291 104 G HA3 0.264 4.225 3.960 0.001 0.000 0.291 104 G C -2.061 172.919 174.900 0.134 0.000 1.450 104 G CA -0.978 44.150 45.100 0.046 0.000 0.790 104 G HN 0.330 nan 8.290 nan 0.000 0.496 105 W N 2.585 123.850 121.300 -0.059 0.000 2.481 105 W HA 0.561 5.222 4.660 0.001 0.000 0.320 105 W C 0.153 176.644 176.519 -0.048 0.000 1.209 105 W CA -0.731 56.586 57.345 -0.047 0.000 1.400 105 W CB 0.307 29.739 29.460 -0.046 0.000 1.361 105 W HN 0.697 nan 8.180 nan 0.000 0.456 106 V N 2.607 122.550 119.914 0.048 0.000 3.084 106 V HA 0.576 4.697 4.120 0.001 0.000 0.311 106 V C -0.284 175.774 176.094 -0.060 0.000 1.311 106 V CA -1.445 60.782 62.300 -0.123 0.000 1.062 106 V CB 0.971 32.750 31.823 -0.073 0.000 1.113 106 V HN 0.276 nan 8.190 nan 0.000 0.468 107 E N 1.010 121.165 120.200 -0.076 0.000 2.502 107 E HA 0.427 4.778 4.350 0.001 0.000 0.261 107 E C 1.089 177.698 176.600 0.016 0.000 0.974 107 E CA 1.634 58.014 56.400 -0.033 0.000 0.936 107 E CB 0.042 29.717 29.700 -0.042 0.000 0.926 107 E HN 1.660 nan 8.360 nan 0.000 0.459 108 G N 1.922 110.746 108.800 0.039 0.000 2.162 108 G HA2 -0.267 3.693 3.960 0.001 0.000 0.260 108 G HA3 -0.267 3.693 3.960 0.001 0.000 0.260 108 G C -0.082 174.858 174.900 0.067 0.000 0.976 108 G CA 0.156 45.282 45.100 0.044 0.000 0.655 108 G HN 0.285 nan 8.290 nan 0.000 0.533 109 K N 0.425 120.896 120.400 0.118 0.000 2.267 109 K HA 0.519 4.840 4.320 0.001 0.000 0.246 109 K C -0.489 176.211 176.600 0.167 0.000 0.954 109 K CA -0.874 55.495 56.287 0.137 0.000 0.824 109 K CB 1.852 34.456 32.500 0.175 0.000 1.167 109 K HN 0.228 nan 8.250 nan 0.000 0.431 110 D N 0.998 121.433 120.400 0.058 0.000 2.339 110 D HA 0.139 4.780 4.640 0.001 0.000 0.245 110 D C -1.597 174.582 176.300 -0.202 0.000 1.115 110 D CA -1.654 52.321 54.000 -0.041 0.000 0.917 110 D CB 1.098 41.860 40.800 -0.062 0.000 1.192 110 D HN 0.059 nan 8.370 nan 0.000 0.428 111 P HA -0.149 nan 4.420 nan 0.000 0.219 111 P C 1.004 177.990 177.300 -0.525 0.000 1.146 111 P CA 1.139 63.554 63.100 -1.142 0.000 0.808 111 P CB -0.000 30.919 31.700 -1.301 0.000 0.779 112 S N -0.686 114.839 115.700 -0.293 0.000 2.469 112 S HA -0.112 4.359 4.470 0.001 0.000 0.238 112 S C 1.989 176.538 174.600 -0.085 0.000 0.998 112 S CA 0.981 59.085 58.200 -0.160 0.000 0.957 112 S CB -1.257 61.877 63.200 -0.110 0.000 0.764 112 S HN 0.126 nan 8.310 nan 0.000 0.514 113 A N 1.360 124.145 122.820 -0.057 0.000 2.125 113 A HA 0.291 4.611 4.320 0.001 0.000 0.219 113 A C 2.004 179.611 177.584 0.038 0.000 1.156 113 A CA 1.108 53.152 52.037 0.013 0.000 0.671 113 A CB -1.040 17.995 19.000 0.058 0.000 0.794 113 A HN 0.683 nan 8.150 nan 0.000 0.459 114 G N -0.481 108.342 108.800 0.038 0.000 3.502 114 G HA2 0.187 4.148 3.960 0.001 0.000 0.267 114 G HA3 0.187 4.148 3.960 0.001 0.000 0.267 114 G C 1.150 176.066 174.900 0.027 0.000 1.090 114 G CA 0.316 45.455 45.100 0.066 0.000 0.795 114 G HN 0.685 nan 8.290 nan 0.000 0.535 115 R N 0.125 120.626 120.500 0.002 0.000 2.307 115 R HA 0.131 4.472 4.340 0.001 0.000 0.199 115 R C 1.168 177.501 176.300 0.055 0.000 1.000 115 R CA 0.328 56.434 56.100 0.010 0.000 1.023 115 R CB -0.220 30.071 30.300 -0.015 0.000 0.908 115 R HN 0.107 nan 8.270 nan 0.000 0.473 116 G N 1.861 110.702 108.800 0.067 0.000 2.484 116 G HA2 -0.035 3.925 3.960 0.001 0.000 0.235 116 G HA3 -0.035 3.925 3.960 0.001 0.000 0.235 116 G C -0.024 175.011 174.900 0.225 0.000 1.282 116 G CA -0.330 44.839 45.100 0.114 0.000 0.857 116 G HN 0.580 nan 8.290 nan 0.000 0.571 117 N N -0.172 118.673 118.700 0.242 0.000 2.167 117 N HA 0.145 4.886 4.740 0.001 0.000 0.234 117 N C 1.334 176.964 175.510 0.200 0.000 1.312 117 N CA 0.407 53.625 53.050 0.280 0.000 0.861 117 N CB 0.246 38.818 38.487 0.141 0.000 1.217 117 N HN 0.447 nan 8.380 nan 0.000 0.504 118 A N 1.346 124.313 122.820 0.246 0.000 2.070 118 A HA -0.206 4.114 4.320 0.001 0.000 0.220 118 A C 1.843 179.562 177.584 0.225 0.000 1.159 118 A CA 1.438 53.581 52.037 0.177 0.000 0.656 118 A CB -1.224 17.868 19.000 0.155 0.000 0.800 118 A HN 0.640 nan 8.150 nan 0.000 0.453 119 H N -0.335 118.872 119.070 0.229 0.000 2.518 119 H HA -0.081 4.475 4.556 0.001 0.000 0.292 119 H C 1.246 176.824 175.328 0.415 0.000 1.068 119 H CA 1.375 57.631 56.048 0.346 0.000 1.275 119 H CB -0.656 29.365 29.762 0.431 0.000 1.375 119 H HN 0.645 nan 8.280 nan 0.000 0.563 120 E N 1.131 121.262 120.200 -0.114 0.000 2.267 120 E HA -0.121 4.230 4.350 0.001 0.000 0.197 120 E C 2.256 178.830 176.600 -0.044 0.000 0.998 120 E CA 0.485 56.826 56.400 -0.098 0.000 0.830 120 E CB -0.043 29.558 29.700 -0.164 0.000 0.751 120 E HN 0.546 nan 8.360 nan 0.000 0.491 121 R N 0.545 121.061 120.500 0.026 0.000 2.159 121 R HA -0.130 4.210 4.340 0.001 0.000 0.237 121 R C 2.565 178.876 176.300 0.018 0.000 1.131 121 R CA 1.464 57.572 56.100 0.013 0.000 0.982 121 R CB -0.374 29.951 30.300 0.041 0.000 0.868 121 R HN 0.180 nan 8.270 nan 0.000 0.453 122 S N -0.025 115.732 115.700 0.095 0.000 2.442 122 S HA -0.140 4.330 4.470 0.001 0.000 0.236 122 S C 1.931 176.550 174.600 0.030 0.000 1.007 122 S CA 1.028 59.278 58.200 0.083 0.000 0.965 122 S CB -0.463 62.863 63.200 0.210 0.000 0.773 122 S HN 0.369 nan 8.310 nan 0.000 0.504 123 C N 3.001 122.326 119.300 0.042 0.000 2.466 123 C HA 0.093 4.554 4.460 0.001 0.000 0.283 123 C C 2.604 177.586 174.990 -0.013 0.000 1.472 123 C CA 0.485 59.545 59.018 0.070 0.000 1.765 123 C CB -1.451 26.142 27.740 -0.245 0.000 1.724 123 C HN 0.799 nan 8.230 nan 0.000 0.560 124 K N 1.235 121.569 120.400 -0.110 0.000 2.281 124 K HA -0.115 4.205 4.320 0.001 0.000 0.203 124 K C 1.450 177.893 176.600 -0.263 0.000 1.046 124 K CA 1.393 57.594 56.287 -0.143 0.000 0.938 124 K CB -0.452 31.977 32.500 -0.118 0.000 0.737 124 K HN 0.447 nan 8.250 nan 0.000 0.458 125 L N 0.011 120.941 121.223 -0.489 0.000 2.362 125 L HA -0.011 4.330 4.340 0.001 0.000 0.219 125 L C 1.444 177.855 176.870 -0.766 0.000 1.134 125 L CA 0.677 54.946 54.840 -0.953 0.000 0.807 125 L CB -0.313 40.627 42.059 -1.866 0.000 0.927 125 L HN 0.093 nan 8.230 nan 0.000 0.447 126 F N -0.328 119.390 119.950 -0.388 0.000 2.789 126 F HA -0.009 4.518 4.527 0.001 0.000 0.300 126 F C 1.787 177.490 175.800 -0.161 0.000 1.132 126 F CA -0.224 57.662 58.000 -0.191 0.000 1.404 126 F CB -0.376 38.513 39.000 -0.185 0.000 1.114 126 F HN 0.009 nan 8.300 nan 0.000 0.584 127 T N -0.786 113.750 114.554 -0.030 0.000 2.940 127 T HA 0.022 4.373 4.350 0.001 0.000 0.309 127 T C -1.325 173.358 174.700 -0.028 0.000 1.056 127 T CA -1.468 60.612 62.100 -0.034 0.000 1.137 127 T CB 1.037 69.873 68.868 -0.055 0.000 0.976 127 T HN -0.063 nan 8.240 nan 0.000 0.547 128 P HA -0.078 nan 4.420 nan 0.000 0.218 128 P C 1.754 179.058 177.300 0.005 0.000 1.148 128 P CA 1.439 64.542 63.100 0.005 0.000 0.822 128 P CB -0.472 31.236 31.700 0.012 0.000 0.784 129 G N 0.582 109.386 108.800 0.007 0.000 2.421 129 G HA2 -0.186 3.775 3.960 0.001 0.000 0.216 129 G HA3 -0.186 3.775 3.960 0.001 0.000 0.216 129 G C 1.710 176.625 174.900 0.026 0.000 1.171 129 G CA 0.449 45.567 45.100 0.030 0.000 0.775 129 G HN 0.228 nan 8.290 nan 0.000 0.543 130 L N -0.104 121.104 121.223 -0.026 0.000 2.156 130 L HA 0.117 4.458 4.340 0.001 0.000 0.208 130 L C 2.858 179.653 176.870 -0.124 0.000 1.095 130 L CA 0.141 54.928 54.840 -0.089 0.000 0.770 130 L CB -0.293 41.614 42.059 -0.252 0.000 0.914 130 L HN 0.178 nan 8.230 nan 0.000 0.439 131 L N -0.190 120.968 121.223 -0.108 0.000 2.017 131 L HA -0.251 4.089 4.340 0.001 0.000 0.208 131 L C 2.648 179.554 176.870 0.059 0.000 1.073 131 L CA 1.536 56.354 54.840 -0.036 0.000 0.745 131 L CB -0.406 41.642 42.059 -0.018 0.000 0.894 131 L HN 0.210 nan 8.230 nan 0.000 0.432 132 K N -0.254 120.176 120.400 0.051 0.000 2.057 132 K HA -0.153 4.167 4.320 0.001 0.000 0.207 132 K C 2.216 178.873 176.600 0.095 0.000 1.049 132 K CA 1.359 57.686 56.287 0.068 0.000 0.931 132 K CB -0.259 32.271 32.500 0.050 0.000 0.714 132 K HN 0.293 nan 8.250 nan 0.000 0.440 133 A N 0.621 123.505 122.820 0.106 0.000 1.902 133 A HA -0.182 4.139 4.320 0.001 0.000 0.217 133 A C 1.909 179.590 177.584 0.161 0.000 1.181 133 A CA 1.351 53.454 52.037 0.110 0.000 0.623 133 A CB -0.729 18.329 19.000 0.097 0.000 0.818 133 A HN 0.240 nan 8.150 nan 0.000 0.443 134 Y N -0.024 120.262 120.300 -0.024 0.000 2.181 134 Y HA -0.131 4.419 4.550 0.001 0.000 0.288 134 Y C 2.658 178.630 175.900 0.120 0.000 1.146 134 Y CA 1.488 59.607 58.100 0.032 0.000 1.164 134 Y CB -0.436 38.078 38.460 0.089 0.000 0.982 134 Y HN 0.252 nan 8.280 nan 0.000 0.515 135 R N -1.121 119.528 120.500 0.248 0.000 2.092 135 R HA -0.114 4.227 4.340 0.001 0.000 0.231 135 R C 2.122 178.498 176.300 0.127 0.000 1.119 135 R CA 1.735 57.933 56.100 0.163 0.000 0.970 135 R CB -0.663 29.705 30.300 0.113 0.000 0.864 135 R HN 0.256 nan 8.270 nan 0.000 0.440 136 T N 1.298 115.917 114.554 0.109 0.000 2.737 136 T HA -0.054 4.297 4.350 0.001 0.000 0.265 136 T C 1.923 176.676 174.700 0.088 0.000 1.038 136 T CA 1.101 63.250 62.100 0.081 0.000 1.144 136 T CB -0.055 68.849 68.868 0.060 0.000 0.866 136 T HN 0.130 nan 8.240 nan 0.000 0.434 137 I N 0.805 121.434 120.570 0.098 0.000 2.233 137 I HA 0.006 4.177 4.170 0.001 0.000 0.243 137 I C 2.854 179.079 176.117 0.180 0.000 1.093 137 I CA 1.195 62.567 61.300 0.120 0.000 1.380 137 I CB -0.509 37.531 38.000 0.065 0.000 1.067 137 I HN 0.292 nan 8.210 nan 0.000 0.413 138 G N -0.406 108.541 108.800 0.244 0.000 2.572 138 G HA2 0.109 4.069 3.960 0.001 0.000 0.216 138 G HA3 0.109 4.069 3.960 0.001 0.000 0.216 138 G C 1.418 176.376 174.900 0.096 0.000 1.133 138 G CA 0.681 45.880 45.100 0.165 0.000 0.791 138 G HN 0.593 nan 8.290 nan 0.000 0.538 139 G N -0.353 108.511 108.800 0.107 0.000 2.176 139 G HA2 -0.258 3.702 3.960 0.001 0.000 0.253 139 G HA3 -0.258 3.702 3.960 0.001 0.000 0.253 139 G C 0.318 175.268 174.900 0.084 0.000 0.979 139 G CA 0.172 45.324 45.100 0.086 0.000 0.641 139 G HN 0.510 nan 8.290 nan 0.000 0.530 140 I N 1.565 122.190 120.570 0.091 0.000 2.287 140 I HA 0.265 4.436 4.170 0.001 0.000 0.290 140 I C 0.594 176.750 176.117 0.065 0.000 1.069 140 I CA -0.571 60.778 61.300 0.081 0.000 1.237 140 I CB 0.785 38.824 38.000 0.064 0.000 1.418 140 I HN -0.024 nan 8.210 nan 0.000 0.481 141 N N 3.668 122.408 118.700 0.066 0.000 2.205 141 N HA 0.056 4.796 4.740 0.001 0.000 0.201 141 N C -0.408 175.133 175.510 0.052 0.000 1.128 141 N CA -0.029 53.055 53.050 0.057 0.000 0.867 141 N CB 0.312 38.835 38.487 0.059 0.000 0.996 141 N HN 0.567 nan 8.380 nan 0.000 0.503 142 D N 1.341 121.774 120.400 0.054 0.000 2.472 142 D HA -0.011 4.629 4.640 0.001 0.000 0.248 142 D C 1.100 177.414 176.300 0.023 0.000 1.174 142 D CA 0.419 54.456 54.000 0.063 0.000 0.883 142 D CB 0.915 41.786 40.800 0.119 0.000 1.149 142 D HN 0.169 nan 8.370 nan 0.000 0.488 143 E N 1.753 121.994 120.200 0.069 0.000 2.268 143 E HA -0.167 4.184 4.350 0.001 0.000 0.195 143 E C 1.506 178.207 176.600 0.168 0.000 0.995 143 E CA 0.557 57.020 56.400 0.105 0.000 0.836 143 E CB 0.116 29.884 29.700 0.113 0.000 0.763 143 E HN 0.577 nan 8.360 nan 0.000 0.491 144 E N 0.877 121.147 120.200 0.117 0.000 2.511 144 E HA -0.055 4.295 4.350 0.001 0.000 0.196 144 E C 0.459 177.132 176.600 0.121 0.000 1.066 144 E CA 0.280 56.762 56.400 0.138 0.000 0.871 144 E CB 0.140 29.904 29.700 0.106 0.000 0.863 144 E HN 0.151 nan 8.360 nan 0.000 0.520 145 I N 0.891 121.437 120.570 -0.041 0.000 2.730 145 I HA 0.285 4.456 4.170 0.001 0.000 0.298 145 I C -0.922 175.072 176.117 -0.203 0.000 1.089 145 I CA -1.260 59.926 61.300 -0.189 0.000 1.041 145 I CB 2.003 39.493 38.000 -0.850 0.000 1.235 145 I HN -0.075 nan 8.210 nan 0.000 0.423 146 L N 7.107 128.145 121.223 -0.307 0.000 2.421 146 L HA 0.502 4.843 4.340 0.001 0.000 0.263 146 L C -1.574 175.078 176.870 -0.363 0.000 1.122 146 L CA -1.466 53.085 54.840 -0.481 0.000 0.804 146 L CB 0.706 42.199 42.059 -0.944 0.000 1.150 146 L HN 0.476 nan 8.230 nan 0.000 0.457 147 P HA -0.001 nan 4.420 nan 0.000 0.249 147 P C -0.621 176.870 177.300 0.318 0.000 1.241 147 P CA 0.532 63.699 63.100 0.112 0.000 0.781 147 P CB -0.183 31.678 31.700 0.270 0.000 1.088 148 F N -2.704 117.349 119.950 0.172 0.000 2.640 148 F HA 0.803 5.330 4.527 0.001 0.000 0.324 148 F C -1.610 174.379 175.800 0.315 0.000 1.077 148 F CA -1.777 56.376 58.000 0.255 0.000 0.965 148 F CB 0.844 39.937 39.000 0.156 0.000 1.351 148 F HN -0.227 nan 8.300 nan 0.000 0.487 149 W N 2.769 124.264 121.300 0.325 0.000 2.830 149 W HA 0.706 5.366 4.660 0.001 0.000 0.335 149 W C -2.351 174.364 176.519 0.327 0.000 1.043 149 W CA -1.859 55.653 57.345 0.278 0.000 1.239 149 W CB 1.661 31.270 29.460 0.249 0.000 1.378 149 W HN 0.537 nan 8.180 nan 0.000 0.456 150 V N 7.049 127.196 119.914 0.388 0.000 2.370 150 V HA 0.418 4.538 4.120 0.001 0.000 0.279 150 V C -0.297 175.639 176.094 -0.264 0.000 1.029 150 V CA -0.928 61.391 62.300 0.030 0.000 0.870 150 V CB 1.165 33.054 31.823 0.109 0.000 0.984 150 V HN 0.267 nan 8.190 nan 0.000 0.451 151 V N 6.202 125.898 119.914 -0.363 0.000 2.370 151 V HA 0.467 4.588 4.120 0.001 0.000 0.279 151 V C -0.314 175.667 176.094 -0.187 0.000 1.029 151 V CA -0.393 61.751 62.300 -0.260 0.000 0.870 151 V CB 1.084 32.721 31.823 -0.310 0.000 0.984 151 V HN 0.628 nan 8.190 nan 0.000 0.451 152 F N 3.049 123.073 119.950 0.124 0.000 2.397 152 F HA 0.621 5.149 4.527 0.001 0.000 0.331 152 F C 0.697 176.557 175.800 0.100 0.000 1.090 152 F CA -0.285 57.777 58.000 0.104 0.000 1.065 152 F CB 1.283 40.320 39.000 0.061 0.000 1.184 152 F HN 0.448 nan 8.300 nan 0.000 0.499 153 E N 0.224 120.574 120.200 0.250 0.000 2.429 153 E HA 0.647 4.998 4.350 0.001 0.000 0.276 153 E C -0.444 176.199 176.600 0.071 0.000 0.953 153 E CA -0.905 55.571 56.400 0.126 0.000 0.787 153 E CB 2.483 32.239 29.700 0.094 0.000 1.307 153 E HN 0.849 nan 8.360 nan 0.000 0.458 154 G N 1.269 110.066 108.800 -0.005 0.000 2.631 154 G HA2 -0.203 3.757 3.960 0.001 0.000 0.504 154 G HA3 -0.203 3.757 3.960 0.001 0.000 0.504 154 G C -0.144 174.740 174.900 -0.027 0.000 1.306 154 G CA -0.273 44.818 45.100 -0.014 0.000 0.897 154 G HN 0.595 nan 8.290 nan 0.000 0.520 155 D N -0.498 119.886 120.400 -0.027 0.000 2.309 155 D HA -0.078 4.562 4.640 0.001 0.000 0.212 155 D C 2.361 178.629 176.300 -0.052 0.000 0.968 155 D CA 0.951 54.929 54.000 -0.037 0.000 0.882 155 D CB -0.007 40.782 40.800 -0.017 0.000 0.918 155 D HN 0.498 nan 8.370 nan 0.000 0.503 156 I N 1.171 121.707 120.570 -0.056 0.000 2.335 156 I HA -0.275 3.896 4.170 0.001 0.000 0.251 156 I C 1.922 177.950 176.117 -0.149 0.000 1.129 156 I CA 1.502 62.730 61.300 -0.120 0.000 1.402 156 I CB -0.104 37.801 38.000 -0.160 0.000 1.069 156 I HN 0.027 nan 8.210 nan 0.000 0.424 157 T N -2.165 112.331 114.554 -0.096 0.000 3.098 157 T HA -0.072 4.278 4.350 0.001 0.000 0.266 157 T C 1.604 176.238 174.700 -0.110 0.000 1.145 157 T CA 0.673 62.712 62.100 -0.101 0.000 1.092 157 T CB -0.320 68.519 68.868 -0.049 0.000 0.908 157 T HN 0.465 nan 8.240 nan 0.000 0.526 158 R N 0.436 120.869 120.500 -0.111 0.000 2.535 158 R HA 0.213 4.554 4.340 0.001 0.000 0.323 158 R C -0.181 176.025 176.300 -0.155 0.000 0.979 158 R CA -0.319 55.708 56.100 -0.121 0.000 1.120 158 R CB 0.423 30.659 30.300 -0.106 0.000 1.306 158 R HN 0.348 nan 8.270 nan 0.000 0.540 159 D N 2.636 122.949 120.400 -0.145 0.000 2.343 159 D HA 0.040 4.680 4.640 0.001 0.000 0.255 159 D C -1.334 174.869 176.300 -0.162 0.000 1.187 159 D CA -1.915 52.001 54.000 -0.140 0.000 0.875 159 D CB 1.675 42.439 40.800 -0.060 0.000 1.136 159 D HN -0.042 nan 8.370 nan 0.000 0.469 160 P HA -0.180 nan 4.420 nan 0.000 0.218 160 P C 1.177 178.425 177.300 -0.086 0.000 1.148 160 P CA 1.144 64.128 63.100 -0.194 0.000 0.822 160 P CB 0.491 31.992 31.700 -0.331 0.000 0.784 161 K N -0.232 120.169 120.400 0.003 0.000 2.067 161 K HA -0.028 4.292 4.320 0.001 0.000 0.203 161 K C 2.436 178.983 176.600 -0.089 0.000 1.048 161 K CA 0.445 56.741 56.287 0.015 0.000 0.954 161 K CB -0.053 32.520 32.500 0.121 0.000 0.737 161 K HN -0.173 nan 8.250 nan 0.000 0.444 162 R N 0.739 121.166 120.500 -0.121 0.000 2.096 162 R HA -0.078 4.263 4.340 0.001 0.000 0.235 162 R C 2.303 178.400 176.300 -0.338 0.000 1.127 162 R CA 1.041 56.986 56.100 -0.260 0.000 0.968 162 R CB -0.726 29.387 30.300 -0.311 0.000 0.861 162 R HN 0.132 nan 8.270 nan 0.000 0.440 163 V N 1.214 120.976 119.914 -0.254 0.000 2.343 163 V HA -0.215 3.906 4.120 0.001 0.000 0.247 163 V C 2.481 178.460 176.094 -0.192 0.000 1.051 163 V CA 1.649 63.806 62.300 -0.238 0.000 1.036 163 V CB -0.435 31.297 31.823 -0.151 0.000 0.654 163 V HN 0.302 nan 8.190 nan 0.000 0.451 164 R N -0.262 120.154 120.500 -0.141 0.000 2.092 164 R HA -0.156 4.185 4.340 0.001 0.000 0.231 164 R C 2.378 178.608 176.300 -0.116 0.000 1.119 164 R CA 1.465 57.518 56.100 -0.079 0.000 0.970 164 R CB -0.275 29.995 30.300 -0.050 0.000 0.864 164 R HN 0.673 nan 8.270 nan 0.000 0.440 165 E N 1.330 121.380 120.200 -0.249 0.000 2.031 165 E HA -0.208 4.142 4.350 0.001 0.000 0.193 165 E C 1.908 178.088 176.600 -0.700 0.000 0.994 165 E CA 1.294 57.442 56.400 -0.421 0.000 0.800 165 E CB -0.061 29.352 29.700 -0.479 0.000 0.752 165 E HN 0.262 nan 8.360 nan 0.000 0.447 166 I N 0.919 121.028 120.570 -0.768 0.000 2.315 166 I HA -0.226 3.944 4.170 0.001 0.000 0.248 166 I C 2.509 178.485 176.117 -0.235 0.000 1.117 166 I CA 1.338 62.209 61.300 -0.715 0.000 1.404 166 I CB -0.288 37.184 38.000 -0.881 0.000 1.071 166 I HN 0.165 nan 8.210 nan 0.000 0.419 167 T N 0.759 115.219 114.554 -0.156 0.000 2.720 167 T HA -0.235 4.115 4.350 0.001 0.000 0.268 167 T C 1.696 176.548 174.700 0.253 0.000 1.037 167 T CA 1.637 63.814 62.100 0.128 0.000 1.144 167 T CB -0.430 68.524 68.868 0.144 0.000 0.864 167 T HN 0.291 nan 8.240 nan 0.000 0.444 168 F N 0.368 120.349 119.950 0.051 0.000 2.102 168 F HA -0.096 4.431 4.527 0.001 0.000 0.298 168 F C 1.917 177.870 175.800 0.254 0.000 1.105 168 F CA 1.176 59.250 58.000 0.123 0.000 1.239 168 F CB -0.241 38.797 39.000 0.064 0.000 0.991 168 F HN 0.161 nan 8.300 nan 0.000 0.474 169 W N -0.278 121.206 121.300 0.307 0.000 2.318 169 W HA -0.236 4.424 4.660 0.001 0.000 0.313 169 W C 2.379 178.872 176.519 -0.043 0.000 1.221 169 W CA 1.354 58.752 57.345 0.088 0.000 1.266 169 W CB -1.820 27.675 29.460 0.059 0.000 1.150 169 W HN 0.134 nan 8.180 nan 0.000 0.496 170 Y N 0.165 120.687 120.300 0.370 0.000 2.509 170 Y HA -0.113 4.437 4.550 0.001 0.000 0.293 170 Y C 1.716 177.801 175.900 0.308 0.000 1.133 170 Y CA 1.166 59.528 58.100 0.435 0.000 1.283 170 Y CB -0.844 37.993 38.460 0.629 0.000 1.001 170 Y HN -0.032 nan 8.280 nan 0.000 0.555 171 D N -0.537 120.021 120.400 0.264 0.000 3.771 171 D HA -0.357 4.283 4.640 0.001 0.000 0.145 171 D C 1.116 177.507 176.300 0.151 0.000 0.892 171 D CA 2.126 56.199 54.000 0.121 0.000 1.080 171 D CB -1.126 39.714 40.800 0.066 0.000 0.498 171 D HN 0.507 nan 8.370 nan 0.000 0.499 172 H N -0.268 118.795 119.070 -0.011 0.000 2.555 172 H HA 0.142 4.699 4.556 0.001 0.000 0.283 172 H C 0.087 175.248 175.328 -0.279 0.000 1.037 172 H CA 0.292 56.244 56.048 -0.159 0.000 1.169 172 H CB -0.697 28.904 29.762 -0.268 0.000 1.375 172 H HN 0.421 nan 8.280 nan 0.000 0.582 173 Y N 1.462 121.785 120.300 0.038 0.000 2.685 173 Y HA 0.191 4.741 4.550 0.001 0.000 0.339 173 Y C 1.317 177.420 175.900 0.339 0.000 0.961 173 Y CA -0.659 57.518 58.100 0.129 0.000 1.330 173 Y CB 0.742 39.267 38.460 0.108 0.000 1.269 173 Y HN 0.069 nan 8.280 nan 0.000 0.566 174 Q N 0.249 120.261 119.800 0.353 0.000 2.234 174 Q HA -0.160 4.180 4.340 0.001 0.000 0.206 174 Q C 0.670 176.730 176.000 0.101 0.000 0.980 174 Q CA 1.330 57.316 55.803 0.304 0.000 0.869 174 Q CB 0.072 28.930 28.738 0.200 0.000 0.912 174 Q HN 0.623 nan 8.270 nan 0.000 0.436 175 D N -0.190 120.307 120.400 0.161 0.000 2.363 175 D HA -0.039 4.601 4.640 0.001 0.000 0.220 175 D C 0.655 177.104 176.300 0.249 0.000 0.994 175 D CA 0.273 54.376 54.000 0.171 0.000 0.890 175 D CB -0.288 40.531 40.800 0.032 0.000 0.906 175 D HN 0.303 nan 8.370 nan 0.000 0.530 176 N N -0.490 118.379 118.700 0.282 0.000 2.461 176 N HA 0.018 4.758 4.740 0.001 0.000 0.188 176 N C -0.359 175.498 175.510 0.579 0.000 1.134 176 N CA 0.045 53.297 53.050 0.337 0.000 0.878 176 N CB 0.150 38.746 38.487 0.182 0.000 0.972 176 N HN 0.317 nan 8.380 nan 0.000 0.456 177 Y N -2.432 118.067 120.300 0.332 0.000 2.609 177 Y HA 0.658 5.208 4.550 0.001 0.000 0.342 177 Y C -1.589 174.538 175.900 0.378 0.000 1.058 177 Y CA -1.908 56.363 58.100 0.284 0.000 1.055 177 Y CB 0.869 39.264 38.460 -0.109 0.000 1.292 177 Y HN -0.187 nan 8.280 nan 0.000 0.476 178 F N 3.705 123.796 119.950 0.234 0.000 2.581 178 F HA 0.629 5.156 4.527 0.001 0.000 0.311 178 F C -1.738 174.236 175.800 0.289 0.000 1.113 178 F CA -1.505 56.511 58.000 0.027 0.000 0.935 178 F CB 2.096 41.048 39.000 -0.079 0.000 1.232 178 F HN 0.521 nan 8.300 nan 0.000 0.445 179 M N 5.527 124.794 119.600 -0.555 0.000 2.069 179 M HA 0.096 4.576 4.480 0.001 0.000 0.349 179 M C -1.287 174.619 176.300 -0.656 0.000 1.194 179 M CA -0.175 54.937 55.300 -0.312 0.000 1.081 179 M CB 0.355 32.859 32.600 -0.160 0.000 1.500 179 M HN 0.704 nan 8.290 nan 0.000 0.438 180 W N 6.214 127.284 121.300 -0.384 0.000 2.316 180 W HA 0.348 5.009 4.660 0.001 0.000 0.339 180 W C -0.061 176.423 176.519 -0.060 0.000 1.002 180 W CA -1.015 56.264 57.345 -0.111 0.000 1.465 180 W CB 0.323 29.896 29.460 0.188 0.000 1.300 180 W HN 0.588 nan 8.180 nan 0.000 0.378 181 R N 5.178 125.706 120.500 0.046 0.000 2.615 181 R HA 0.236 4.577 4.340 0.001 0.000 0.270 181 R C -1.998 174.202 176.300 -0.166 0.000 1.081 181 R CA -1.555 54.507 56.100 -0.063 0.000 1.154 181 R CB -0.215 30.065 30.300 -0.034 0.000 1.063 181 R HN 0.167 nan 8.270 nan 0.000 0.519 182 P HA -0.051 nan 4.420 nan 0.000 0.265 182 P C -0.506 176.713 177.300 -0.135 0.000 1.193 182 P CA 0.445 63.445 63.100 -0.167 0.000 0.765 182 P CB 0.410 32.045 31.700 -0.109 0.000 0.823 183 N N -1.357 117.252 118.700 -0.152 0.000 2.972 183 N HA -0.191 4.549 4.740 0.001 0.000 0.225 183 N C 0.224 175.707 175.510 -0.045 0.000 0.883 183 N CA 1.102 54.100 53.050 -0.086 0.000 1.010 183 N CB -1.347 37.111 38.487 -0.049 0.000 1.052 183 N HN 0.494 nan 8.380 nan 0.000 0.598 184 E N 2.029 122.198 120.200 -0.051 0.000 2.354 184 E HA 0.416 4.766 4.350 0.001 0.000 0.269 184 E C 0.235 176.965 176.600 0.217 0.000 1.036 184 E CA -0.185 56.287 56.400 0.120 0.000 0.876 184 E CB 0.787 30.645 29.700 0.263 0.000 1.009 184 E HN 0.325 nan 8.360 nan 0.000 0.416 185 S N 1.956 117.824 115.700 0.280 0.000 2.681 185 S HA 0.422 4.893 4.470 0.001 0.000 0.270 185 S C 1.347 176.234 174.600 0.479 0.000 1.209 185 S CA -0.330 58.048 58.200 0.298 0.000 0.988 185 S CB 1.319 64.620 63.200 0.168 0.000 1.006 185 S HN 0.608 nan 8.310 nan 0.000 0.558 186 G N -0.330 108.672 108.800 0.337 0.000 2.432 186 G HA2 -0.175 3.785 3.960 0.001 0.000 0.219 186 G HA3 -0.175 3.785 3.960 0.001 0.000 0.219 186 G C 1.156 176.001 174.900 -0.092 0.000 1.135 186 G CA 0.801 45.952 45.100 0.085 0.000 0.767 186 G HN 0.906 nan 8.290 nan 0.000 0.550 187 E N 0.396 120.630 120.200 0.057 0.000 2.070 187 E HA -0.267 4.084 4.350 0.001 0.000 0.197 187 E C 2.303 178.954 176.600 0.084 0.000 1.004 187 E CA 1.620 58.095 56.400 0.125 0.000 0.805 187 E CB -0.127 29.656 29.700 0.139 0.000 0.744 187 E HN 0.398 nan 8.360 nan 0.000 0.451 188 K N 0.258 120.714 120.400 0.094 0.000 2.057 188 K HA -0.176 4.144 4.320 0.001 0.000 0.207 188 K C 2.154 178.670 176.600 -0.139 0.000 1.049 188 K CA 1.183 57.539 56.287 0.115 0.000 0.931 188 K CB -0.363 32.330 32.500 0.321 0.000 0.714 188 K HN 0.186 nan 8.250 nan 0.000 0.440 189 L N 0.115 121.095 121.223 -0.405 0.000 2.017 189 L HA -0.124 4.217 4.340 0.001 0.000 0.208 189 L C 1.887 178.472 176.870 -0.475 0.000 1.073 189 L CA 1.597 55.900 54.840 -0.895 0.000 0.745 189 L CB -0.486 40.776 42.059 -1.327 0.000 0.894 189 L HN 0.052 nan 8.230 nan 0.000 0.432 190 V N -0.392 119.274 119.914 -0.414 0.000 2.427 190 V HA -0.281 3.840 4.120 0.001 0.000 0.248 190 V C 2.559 178.751 176.094 0.163 0.000 1.051 190 V CA 1.878 64.046 62.300 -0.218 0.000 1.048 190 V CB -0.758 30.787 31.823 -0.463 0.000 0.666 190 V HN 0.561 nan 8.190 nan 0.000 0.456 191 Q N -0.911 119.000 119.800 0.184 0.000 2.124 191 Q HA -0.237 4.104 4.340 0.001 0.000 0.202 191 Q C 2.331 178.354 176.000 0.039 0.000 0.977 191 Q CA 1.700 57.609 55.803 0.177 0.000 0.850 191 Q CB -0.320 28.459 28.738 0.067 0.000 0.901 191 Q HN 0.729 nan 8.270 nan 0.000 0.429 192 H N 0.051 119.042 119.070 -0.132 0.000 2.293 192 H HA -0.172 4.384 4.556 0.001 0.000 0.300 192 H C 1.922 177.121 175.328 -0.214 0.000 1.082 192 H CA 1.720 57.663 56.048 -0.176 0.000 1.308 192 H CB -0.239 29.320 29.762 -0.339 0.000 1.375 192 H HN 0.277 nan 8.280 nan 0.000 0.495 193 F N 1.922 121.746 119.950 -0.209 0.000 2.095 193 F HA -0.208 4.319 4.527 0.001 0.000 0.298 193 F C 2.571 178.237 175.800 -0.222 0.000 1.104 193 F CA 1.943 59.725 58.000 -0.364 0.000 1.232 193 F CB -0.849 38.083 39.000 -0.114 0.000 0.987 193 F HN 0.180 nan 8.300 nan 0.000 0.475 194 N N 0.131 118.746 118.700 -0.142 0.000 2.069 194 N HA -0.235 4.505 4.740 0.001 0.000 0.191 194 N C 1.681 177.030 175.510 -0.268 0.000 1.031 194 N CA 1.942 54.876 53.050 -0.195 0.000 0.852 194 N CB -0.162 38.453 38.487 0.213 0.000 1.018 194 N HN 0.530 nan 8.380 nan 0.000 0.423 195 E N -0.285 119.784 120.200 -0.218 0.000 2.170 195 E HA -0.021 4.329 4.350 0.001 0.000 0.191 195 E C 1.399 177.828 176.600 -0.286 0.000 0.981 195 E CA 0.750 57.019 56.400 -0.218 0.000 0.830 195 E CB 0.314 29.915 29.700 -0.166 0.000 0.775 195 E HN 0.334 nan 8.360 nan 0.000 0.470 196 K N -0.543 119.620 120.400 -0.394 0.000 2.399 196 K HA 0.223 4.543 4.320 0.001 0.000 0.196 196 K C 1.473 177.914 176.600 -0.265 0.000 1.103 196 K CA 0.139 56.214 56.287 -0.353 0.000 0.986 196 K CB 0.861 33.049 32.500 -0.520 0.000 0.952 196 K HN -0.008 nan 8.250 nan 0.000 0.541 197 L N -0.097 120.871 121.223 -0.425 0.000 2.730 197 L HA 0.205 4.545 4.340 0.001 0.000 0.236 197 L C 2.113 178.718 176.870 -0.442 0.000 1.061 197 L CA -0.005 54.654 54.840 -0.301 0.000 0.898 197 L CB 0.049 41.879 42.059 -0.383 0.000 1.270 197 L HN -0.061 nan 8.230 nan 0.000 0.500 198 K N 2.086 121.915 120.400 -0.953 0.000 2.074 198 K HA -0.226 4.094 4.320 0.001 0.000 0.209 198 K C 2.047 178.419 176.600 -0.380 0.000 1.048 198 K CA 1.997 57.742 56.287 -0.903 0.000 0.926 198 K CB 0.054 31.933 32.500 -1.036 0.000 0.713 198 K HN 0.316 nan 8.250 nan 0.000 0.444 199 K N -0.794 119.363 120.400 -0.405 0.000 2.280 199 K HA -0.187 4.134 4.320 0.001 0.000 0.202 199 K C 1.289 177.649 176.600 -0.399 0.000 1.047 199 K CA 1.508 57.563 56.287 -0.386 0.000 0.942 199 K CB -0.338 31.867 32.500 -0.491 0.000 0.739 199 K HN 0.272 nan 8.250 nan 0.000 0.457 200 Y N 1.115 121.339 120.300 -0.126 0.000 2.583 200 Y HA 0.111 4.661 4.550 0.001 0.000 0.293 200 Y C 1.544 177.421 175.900 -0.037 0.000 1.157 200 Y CA 0.201 58.260 58.100 -0.070 0.000 1.315 200 Y CB 0.212 38.631 38.460 -0.069 0.000 1.021 200 Y HN -0.040 nan 8.280 nan 0.000 0.536 201 L N -0.784 120.473 121.223 0.057 0.000 2.607 201 L HA 0.090 4.430 4.340 0.001 0.000 0.228 201 L C 0.190 177.075 176.870 0.024 0.000 1.123 201 L CA -0.124 54.759 54.840 0.070 0.000 0.890 201 L CB -0.087 42.056 42.059 0.139 0.000 1.103 201 L HN 0.069 nan 8.230 nan 0.000 0.468 202 D N 0.000 120.392 120.400 -0.013 0.000 6.856 202 D HA 0.000 4.640 4.640 0.001 0.000 0.175 202 D CA 0.000 53.979 54.000 -0.035 0.000 0.868 202 D CB 0.000 40.762 40.800 -0.064 0.000 0.688 202 D HN 0.000 nan 8.370 nan 0.000 0.683