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 2g3p_1_B DATA FIRST_RESID 2 DATA SEQUENCE ETVEScLAKP HTENSFTNVW KDDKTLDRYA NYEGcLWNAT GVVVcTGDET DATA SEQUENCE QcYGTWVPIG LAIPENXXXX XXXXXXXXXX XXXXXXXXPE YGDTPIPGYT DATA SEQUENCE YINPLDGTYP PGTEQNPANP NPSLEESQPL NTFMFQNNRF RNRQGALTVY DATA SEQUENCE TGTVTQGTDP VKTYYQYTPV SSKAMYDAYW NGKFRDcAFH SGFNEDPFVc DATA SEQUENCE EYQGQSSDLP QPPVNAAAHH HHH 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.616 176.600 0.027 0.000 1.382 2 E CA 0.000 56.412 56.400 0.020 0.000 0.976 2 E CB 0.000 29.707 29.700 0.012 0.000 0.812 3 T N -3.170 111.390 114.554 0.010 0.000 2.927 3 T HA 0.479 4.825 4.350 -0.007 0.000 0.286 3 T C 1.275 175.972 174.700 -0.006 0.000 1.040 3 T CA -0.554 61.553 62.100 0.011 0.000 1.010 3 T CB 1.122 69.993 68.868 0.005 0.000 1.177 3 T HN 0.110 nan 8.240 nan 0.000 0.546 4 V N 1.183 121.094 119.914 -0.004 0.000 2.287 4 V HA -0.153 3.962 4.120 -0.007 0.000 0.248 4 V C 2.668 178.738 176.094 -0.039 0.000 1.053 4 V CA 2.218 64.504 62.300 -0.023 0.000 1.027 4 V CB -1.122 30.693 31.823 -0.012 0.000 0.646 4 V HN 0.899 nan 8.190 nan 0.000 0.447 5 E N 0.903 121.087 120.200 -0.027 0.000 2.110 5 E HA -0.157 4.189 4.350 -0.007 0.000 0.193 5 E C 2.399 178.975 176.600 -0.041 0.000 0.988 5 E CA 1.528 57.909 56.400 -0.031 0.000 0.804 5 E CB -0.493 29.195 29.700 -0.019 0.000 0.745 5 E HN 0.770 nan 8.360 nan 0.000 0.458 6 S N -0.355 115.324 115.700 -0.035 0.000 2.383 6 S HA -0.150 4.315 4.470 -0.007 0.000 0.227 6 S C 2.203 176.763 174.600 -0.066 0.000 1.026 6 S CA 0.892 59.069 58.200 -0.038 0.000 0.981 6 S CB -0.754 62.433 63.200 -0.023 0.000 0.818 6 S HN 0.340 nan 8.310 nan 0.000 0.472 7 c N 1.558 120.106 118.600 -0.087 0.000 2.432 7 c HA 0.137 4.703 4.570 -0.007 0.000 0.277 7 c C 2.677 176.639 174.090 -0.212 0.000 1.249 7 c CA 0.641 56.874 56.329 -0.160 0.000 1.725 7 c CB -1.574 40.838 42.510 -0.165 0.000 2.028 7 c HN 0.606 nan 8.230 nan 0.000 0.477 8 L N 0.805 121.938 121.223 -0.150 0.000 2.201 8 L HA -0.101 4.235 4.340 -0.007 0.000 0.212 8 L C 2.632 179.424 176.870 -0.130 0.000 1.105 8 L CA 1.335 56.090 54.840 -0.141 0.000 0.775 8 L CB -0.626 41.381 42.059 -0.086 0.000 0.913 8 L HN 0.330 nan 8.230 nan 0.000 0.440 9 A N -0.446 122.313 122.820 -0.101 0.000 2.208 9 A HA -0.005 4.311 4.320 -0.007 0.000 0.209 9 A C 0.967 178.500 177.584 -0.085 0.000 1.161 9 A CA 0.183 52.173 52.037 -0.078 0.000 0.782 9 A CB -0.211 18.761 19.000 -0.047 0.000 0.816 9 A HN 0.220 nan 8.150 nan 0.000 0.477 10 K N 1.335 121.669 120.400 -0.111 0.000 2.295 10 K HA 0.261 4.576 4.320 -0.007 0.000 0.270 10 K C -2.464 174.083 176.600 -0.088 0.000 1.011 10 K CA -1.551 54.707 56.287 -0.048 0.000 0.953 10 K CB 0.354 32.853 32.500 -0.001 0.000 0.956 10 K HN 0.193 nan 8.250 nan 0.000 0.477 11 P HA 0.070 nan 4.420 nan 0.000 0.277 11 P C -1.051 176.286 177.300 0.063 0.000 1.240 11 P CA -0.258 62.812 63.100 -0.049 0.000 0.798 11 P CB 0.456 32.195 31.700 0.065 0.000 0.979 12 H N -0.402 118.805 119.070 0.229 0.000 2.897 12 H HA 0.242 4.793 4.556 -0.007 0.000 0.347 12 H C 0.318 175.816 175.328 0.283 0.000 1.068 12 H CA 0.596 56.819 56.048 0.291 0.000 1.426 12 H CB -0.226 29.628 29.762 0.153 0.000 1.410 12 H HN 0.277 nan 8.280 nan 0.000 0.597 13 T N 2.091 116.896 114.554 0.418 0.000 2.807 13 T HA 0.179 4.525 4.350 -0.007 0.000 0.279 13 T C -0.046 174.752 174.700 0.164 0.000 0.993 13 T CA -1.002 61.236 62.100 0.229 0.000 0.970 13 T CB 1.357 70.291 68.868 0.109 0.000 0.950 13 T HN 0.648 nan 8.240 nan 0.000 0.441 14 E N 3.343 123.589 120.200 0.077 0.000 2.042 14 E HA 0.357 4.702 4.350 -0.007 0.000 0.260 14 E C -0.715 175.846 176.600 -0.065 0.000 0.975 14 E CA -0.319 56.047 56.400 -0.057 0.000 0.799 14 E CB 0.082 29.749 29.700 -0.056 0.000 1.131 14 E HN 0.642 nan 8.360 nan 0.000 0.423 15 N N 0.914 119.580 118.700 -0.058 0.000 3.020 15 N HA 0.241 4.977 4.740 -0.007 0.000 0.248 15 N C -1.730 173.904 175.510 0.206 0.000 1.480 15 N CA -0.751 52.347 53.050 0.080 0.000 0.874 15 N CB 1.888 40.378 38.487 0.005 0.000 1.433 15 N HN 0.107 nan 8.380 nan 0.000 0.530 16 S N 0.627 116.491 115.700 0.273 0.000 2.499 16 S HA 0.549 5.015 4.470 -0.007 0.000 0.279 16 S C -1.270 173.355 174.600 0.041 0.000 1.219 16 S CA -0.269 58.082 58.200 0.252 0.000 1.062 16 S CB 0.022 63.311 63.200 0.147 0.000 0.978 16 S HN 0.246 nan 8.310 nan 0.000 0.489 17 F N 0.938 120.675 119.950 -0.355 0.000 2.546 17 F HA 0.584 5.107 4.527 -0.006 0.000 0.320 17 F C 0.803 176.402 175.800 -0.336 0.000 1.076 17 F CA -0.840 56.795 58.000 -0.609 0.000 0.928 17 F CB 1.959 40.233 39.000 -1.210 0.000 1.189 17 F HN 0.429 nan 8.300 nan 0.000 0.465 18 T N 0.658 115.118 114.554 -0.157 0.000 2.938 18 T HA 0.349 4.694 4.350 -0.007 0.000 0.285 18 T C -0.048 174.675 174.700 0.037 0.000 1.028 18 T CA -0.482 61.581 62.100 -0.061 0.000 1.005 18 T CB 0.511 69.288 68.868 -0.151 0.000 1.157 18 T HN 0.713 nan 8.240 nan 0.000 0.550 19 N N 0.114 118.851 118.700 0.060 0.000 2.758 19 N HA -0.128 4.608 4.740 -0.007 0.000 0.248 19 N C -0.578 175.099 175.510 0.279 0.000 1.076 19 N CA -0.145 52.965 53.050 0.100 0.000 0.696 19 N CB -1.000 37.435 38.487 -0.087 0.000 0.979 19 N HN 0.274 nan 8.380 nan 0.000 0.550 20 V N 0.740 120.785 119.914 0.219 0.000 2.686 20 V HA 0.414 4.530 4.120 -0.007 0.000 0.295 20 V C 0.442 176.747 176.094 0.351 0.000 1.055 20 V CA 0.088 62.524 62.300 0.227 0.000 1.050 20 V CB 0.328 32.252 31.823 0.167 0.000 0.984 20 V HN 0.375 nan 8.190 nan 0.000 0.482 21 W N 3.648 125.062 121.300 0.191 0.000 2.962 21 W HA 0.814 5.469 4.660 -0.008 0.000 0.341 21 W C -0.855 175.793 176.519 0.215 0.000 1.155 21 W CA -1.302 56.146 57.345 0.171 0.000 1.165 21 W CB 1.336 30.886 29.460 0.151 0.000 1.435 21 W HN 0.422 nan 8.180 nan 0.000 0.546 22 K N 1.770 122.382 120.400 0.353 0.000 2.371 22 K HA 0.185 4.500 4.320 -0.007 0.000 0.251 22 K C -1.103 175.672 176.600 0.292 0.000 0.934 22 K CA -0.738 55.674 56.287 0.208 0.000 0.798 22 K CB 1.661 34.230 32.500 0.114 0.000 1.204 22 K HN 0.578 nan 8.250 nan 0.000 0.427 23 D N 2.436 123.003 120.400 0.278 0.000 2.348 23 D HA 0.018 4.654 4.640 -0.007 0.000 0.253 23 D C 0.202 176.556 176.300 0.090 0.000 1.161 23 D CA 0.148 54.292 54.000 0.239 0.000 0.876 23 D CB 1.178 42.155 40.800 0.296 0.000 1.160 23 D HN 0.480 nan 8.370 nan 0.000 0.459 24 D N 3.206 123.631 120.400 0.041 0.000 2.219 24 D HA -0.097 4.539 4.640 -0.007 0.000 0.205 24 D C 1.346 177.566 176.300 -0.133 0.000 0.970 24 D CA 0.933 54.896 54.000 -0.062 0.000 0.851 24 D CB 0.428 41.174 40.800 -0.091 0.000 0.943 24 D HN 0.535 nan 8.370 nan 0.000 0.488 25 K N -0.280 120.072 120.400 -0.080 0.000 2.128 25 K HA 0.009 4.325 4.320 -0.007 0.000 0.202 25 K C 1.977 178.534 176.600 -0.073 0.000 1.050 25 K CA 1.134 57.362 56.287 -0.099 0.000 0.966 25 K CB 0.187 32.650 32.500 -0.061 0.000 0.759 25 K HN 0.137 nan 8.250 nan 0.000 0.454 26 T N -1.364 113.175 114.554 -0.025 0.000 3.022 26 T HA 0.235 4.580 4.350 -0.007 0.000 0.250 26 T C 0.923 175.604 174.700 -0.033 0.000 1.060 26 T CA -0.237 61.850 62.100 -0.020 0.000 1.013 26 T CB -0.056 68.820 68.868 0.013 0.000 0.982 26 T HN 0.190 nan 8.240 nan 0.000 0.508 27 L N 0.495 121.700 121.223 -0.030 0.000 4.351 27 L HA -0.139 4.197 4.340 -0.007 0.000 0.410 27 L C -0.434 176.396 176.870 -0.067 0.000 1.150 27 L CA 0.215 55.032 54.840 -0.039 0.000 0.961 27 L CB -2.032 39.997 42.059 -0.049 0.000 2.130 27 L HN 0.408 nan 8.230 nan 0.000 0.787 28 D N 1.537 121.886 120.400 -0.085 0.000 2.362 28 D HA 0.246 4.882 4.640 -0.007 0.000 0.242 28 D C 0.600 176.648 176.300 -0.420 0.000 1.132 28 D CA 0.045 53.878 54.000 -0.278 0.000 0.907 28 D CB 0.773 41.383 40.800 -0.317 0.000 1.195 28 D HN 0.092 nan 8.370 nan 0.000 0.429 29 R N 2.371 122.509 120.500 -0.605 0.000 2.393 29 R HA 0.421 4.756 4.340 -0.007 0.000 0.310 29 R C -0.791 175.068 176.300 -0.735 0.000 0.968 29 R CA -0.603 55.191 56.100 -0.510 0.000 0.867 29 R CB 0.751 30.821 30.300 -0.383 0.000 1.124 29 R HN 0.404 nan 8.270 nan 0.000 0.450 30 Y N -0.174 119.891 120.300 -0.392 0.000 2.570 30 Y HA 0.741 5.286 4.550 -0.008 0.000 0.345 30 Y C 0.000 175.433 175.900 -0.779 0.000 1.014 30 Y CA -0.893 56.837 58.100 -0.617 0.000 1.063 30 Y CB 2.501 40.140 38.460 -1.367 0.000 1.272 30 Y HN 0.767 nan 8.280 nan 0.000 0.477 31 A N 1.472 124.086 122.820 -0.343 0.000 2.608 31 A HA 0.582 4.898 4.320 -0.007 0.000 0.292 31 A C -1.829 175.906 177.584 0.252 0.000 1.066 31 A CA -1.065 50.890 52.037 -0.136 0.000 0.676 31 A CB 1.365 20.243 19.000 -0.203 0.000 1.277 31 A HN 0.670 nan 8.150 nan 0.000 0.413 32 N N 0.299 119.248 118.700 0.416 0.000 2.443 32 N HA 0.669 5.404 4.740 -0.007 0.000 0.295 32 N C -1.659 173.957 175.510 0.177 0.000 1.076 32 N CA 0.145 53.429 53.050 0.390 0.000 0.919 32 N CB 1.822 40.502 38.487 0.323 0.000 1.176 32 N HN 0.672 nan 8.380 nan 0.000 0.487 33 Y N 0.096 120.455 120.300 0.099 0.000 2.424 33 Y HA 0.098 4.642 4.550 -0.009 0.000 0.323 33 Y C -0.496 175.496 175.900 0.152 0.000 1.174 33 Y CA -0.738 57.210 58.100 -0.254 0.000 1.060 33 Y CB 0.621 38.602 38.460 -0.798 0.000 1.314 33 Y HN 0.766 nan 8.280 nan 0.000 0.439 34 E N 3.907 123.927 120.200 -0.299 0.000 2.586 34 E HA -0.241 4.105 4.350 -0.007 0.000 0.259 34 E C 0.992 177.602 176.600 0.017 0.000 1.107 34 E CA 1.261 57.555 56.400 -0.177 0.000 0.754 34 E CB -1.307 28.136 29.700 -0.427 0.000 1.335 34 E HN 1.542 nan 8.360 nan 0.000 0.411 35 G N -1.756 107.096 108.800 0.087 0.000 2.159 35 G HA2 -0.382 3.573 3.960 -0.007 0.000 0.256 35 G HA3 -0.382 3.573 3.960 -0.007 0.000 0.256 35 G C 0.245 175.191 174.900 0.078 0.000 0.977 35 G CA 0.271 45.421 45.100 0.083 0.000 0.652 35 G HN 0.431 nan 8.290 nan 0.000 0.531 36 c N -0.476 118.204 118.600 0.133 0.000 2.779 36 c HA 0.814 5.379 4.570 -0.007 0.000 0.314 36 c C 0.239 174.415 174.090 0.143 0.000 1.231 36 c CA -1.146 55.202 56.329 0.031 0.000 1.652 36 c CB 1.485 43.880 42.510 -0.192 0.000 2.198 36 c HN 0.631 nan 8.230 nan 0.000 0.483 37 L N 1.878 123.108 121.223 0.011 0.000 2.292 37 L HA 0.666 5.002 4.340 -0.007 0.000 0.284 37 L C -1.351 175.532 176.870 0.021 0.000 1.065 37 L CA 0.191 55.127 54.840 0.161 0.000 0.806 37 L CB 0.239 42.383 42.059 0.142 0.000 1.175 37 L HN 0.738 nan 8.230 nan 0.000 0.431 38 W N 4.232 125.642 121.300 0.184 0.000 2.761 38 W HA 0.507 5.162 4.660 -0.008 0.000 0.340 38 W C -0.188 176.474 176.519 0.238 0.000 1.072 38 W CA -0.520 56.947 57.345 0.205 0.000 1.215 38 W CB 1.114 30.686 29.460 0.187 0.000 1.420 38 W HN 0.547 nan 8.180 nan 0.000 0.519 39 N N 1.226 120.151 118.700 0.375 0.000 2.354 39 N HA 0.625 5.360 4.740 -0.007 0.000 0.287 39 N C -1.032 174.356 175.510 -0.204 0.000 1.016 39 N CA -0.406 52.639 53.050 -0.009 0.000 0.871 39 N CB 1.506 39.941 38.487 -0.087 0.000 1.299 39 N HN 0.576 nan 8.380 nan 0.000 0.482 40 A N 2.147 124.531 122.820 -0.725 0.000 2.440 40 A HA 0.375 4.691 4.320 -0.007 0.000 0.251 40 A C 0.245 177.443 177.584 -0.644 0.000 1.089 40 A CA -0.090 51.230 52.037 -1.194 0.000 0.779 40 A CB 0.146 18.078 19.000 -1.780 0.000 1.022 40 A HN 0.675 nan 8.150 nan 0.000 0.492 41 T N 0.057 114.299 114.554 -0.521 0.000 2.824 41 T HA 0.731 5.076 4.350 -0.007 0.000 0.282 41 T C 0.401 174.930 174.700 -0.285 0.000 0.993 41 T CA 0.251 62.159 62.100 -0.321 0.000 0.967 41 T CB 1.103 69.838 68.868 -0.222 0.000 0.960 41 T HN 2.615 nan 8.240 nan 0.000 0.441 42 G N 1.554 110.230 108.800 -0.206 0.000 2.632 42 G HA2 -0.028 3.927 3.960 -0.007 0.000 0.224 42 G HA3 -0.028 3.927 3.960 -0.007 0.000 0.224 42 G C -0.188 174.626 174.900 -0.143 0.000 1.341 42 G CA -0.377 44.636 45.100 -0.146 0.000 0.880 42 G HN 2.135 nan 8.290 nan 0.000 0.566 43 V N -1.099 118.764 119.914 -0.085 0.000 2.508 43 V HA 0.655 4.770 4.120 -0.007 0.000 0.281 43 V C 1.175 177.226 176.094 -0.071 0.000 1.041 43 V CA 0.104 62.380 62.300 -0.041 0.000 1.016 43 V CB 0.379 32.213 31.823 0.017 0.000 0.984 43 V HN 2.099 nan 8.190 nan 0.000 0.478 44 V N 2.848 122.719 119.914 -0.071 0.000 2.994 44 V HA 0.850 4.966 4.120 -0.007 0.000 0.318 44 V C -0.131 175.983 176.094 0.034 0.000 1.085 44 V CA -0.839 61.401 62.300 -0.101 0.000 0.998 44 V CB 1.958 33.619 31.823 -0.270 0.000 1.063 44 V HN 0.707 nan 8.190 nan 0.000 0.447 45 V N 1.325 121.286 119.914 0.079 0.000 2.384 45 V HA 0.550 4.666 4.120 -0.007 0.000 0.287 45 V C -0.086 176.013 176.094 0.008 0.000 1.020 45 V CA -0.120 62.245 62.300 0.109 0.000 0.850 45 V CB 0.831 32.734 31.823 0.134 0.000 0.987 45 V HN 1.166 nan 8.190 nan 0.000 0.436 46 c N 2.695 121.217 118.600 -0.130 0.000 2.719 46 c HA 0.770 5.335 4.570 -0.007 0.000 0.327 46 c C 0.913 174.939 174.090 -0.108 0.000 1.238 46 c CA -0.744 55.408 56.329 -0.296 0.000 1.727 46 c CB 1.953 43.940 42.510 -0.871 0.000 2.256 46 c HN 0.932 nan 8.230 nan 0.000 0.489 47 T N -0.582 113.936 114.554 -0.061 0.000 2.766 47 T HA 0.381 4.727 4.350 -0.007 0.000 0.295 47 T C 1.381 176.191 174.700 0.183 0.000 1.024 47 T CA 0.304 62.428 62.100 0.040 0.000 1.018 47 T CB 0.617 69.510 68.868 0.042 0.000 1.002 47 T HN 0.972 nan 8.240 nan 0.000 0.532 48 G N 1.026 109.994 108.800 0.280 0.000 2.469 48 G HA2 -0.262 3.693 3.960 -0.007 0.000 0.219 48 G HA3 -0.262 3.693 3.960 -0.007 0.000 0.219 48 G C 1.003 176.048 174.900 0.241 0.000 1.150 48 G CA 1.148 46.479 45.100 0.384 0.000 0.763 48 G HN 0.944 nan 8.290 nan 0.000 0.561 49 D N -0.779 119.716 120.400 0.157 0.000 2.347 49 D HA 0.109 4.745 4.640 -0.007 0.000 0.213 49 D C 0.954 177.314 176.300 0.100 0.000 0.985 49 D CA 0.466 54.537 54.000 0.117 0.000 0.879 49 D CB -0.180 40.674 40.800 0.090 0.000 0.919 49 D HN 0.448 nan 8.370 nan 0.000 0.526 50 E N -1.635 118.605 120.200 0.068 0.000 3.181 50 E HA -0.234 4.112 4.350 -0.007 0.000 0.293 50 E C 0.813 177.432 176.600 0.031 0.000 0.936 50 E CA 0.894 57.286 56.400 -0.014 0.000 0.975 50 E CB -1.809 27.907 29.700 0.026 0.000 1.496 50 E HN 0.602 nan 8.360 nan 0.000 0.429 51 T N -2.769 111.820 114.554 0.058 0.000 2.942 51 T HA -0.085 4.260 4.350 -0.007 0.000 0.265 51 T C 0.790 175.540 174.700 0.083 0.000 1.062 51 T CA 0.826 62.978 62.100 0.085 0.000 1.139 51 T CB 0.184 69.110 68.868 0.096 0.000 0.883 51 T HN 0.186 nan 8.240 nan 0.000 0.468 52 Q N -0.415 119.420 119.800 0.059 0.000 2.375 52 Q HA 0.634 4.969 4.340 -0.007 0.000 0.271 52 Q C -1.635 174.396 176.000 0.052 0.000 1.074 52 Q CA -0.940 54.900 55.803 0.060 0.000 0.808 52 Q CB 2.447 31.215 28.738 0.050 0.000 1.327 52 Q HN 0.292 nan 8.270 nan 0.000 0.441 53 c N 1.539 120.229 118.600 0.149 0.000 2.609 53 c HA 0.478 5.043 4.570 -0.007 0.000 0.313 53 c C -1.211 173.079 174.090 0.334 0.000 1.175 53 c CA -0.905 55.520 56.329 0.161 0.000 1.434 53 c CB 0.840 43.400 42.510 0.084 0.000 2.005 53 c HN 0.887 nan 8.230 nan 0.000 0.471 54 Y N 1.971 122.332 120.300 0.101 0.000 2.341 54 Y HA 0.785 5.330 4.550 -0.008 0.000 0.337 54 Y C 0.286 176.192 175.900 0.010 0.000 1.014 54 Y CA 0.969 59.146 58.100 0.128 0.000 1.111 54 Y CB 1.143 39.632 38.460 0.048 0.000 1.194 54 Y HN 1.009 nan 8.280 nan 0.000 0.462 55 G N 2.230 110.622 108.800 -0.681 0.000 2.335 55 G HA2 0.199 4.154 3.960 -0.007 0.000 0.291 55 G HA3 0.199 4.154 3.960 -0.007 0.000 0.291 55 G C -1.572 172.972 174.900 -0.593 0.000 1.261 55 G CA -0.864 43.831 45.100 -0.674 0.000 0.871 55 G HN 0.476 nan 8.290 nan 0.000 0.491 56 T N 1.223 115.479 114.554 -0.496 0.000 2.727 56 T HA 0.463 4.808 4.350 -0.007 0.000 0.298 56 T C -1.034 173.440 174.700 -0.376 0.000 0.942 56 T CA 0.334 62.258 62.100 -0.294 0.000 0.997 56 T CB 0.248 68.998 68.868 -0.196 0.000 0.917 56 T HN 0.349 nan 8.240 nan 0.000 0.487 57 W N 2.403 123.587 121.300 -0.192 0.000 2.520 57 W HA 0.594 5.252 4.660 -0.004 0.000 0.323 57 W C -0.627 176.060 176.519 0.280 0.000 1.062 57 W CA -0.801 56.457 57.345 -0.145 0.000 1.215 57 W CB 1.107 30.183 29.460 -0.639 0.000 1.340 57 W HN 0.275 nan 8.180 nan 0.000 0.516 58 V N 5.466 125.669 119.914 0.482 0.000 2.459 58 V HA 0.419 4.535 4.120 -0.007 0.000 0.295 58 V C -1.959 174.244 176.094 0.182 0.000 1.029 58 V CA -2.427 60.120 62.300 0.411 0.000 0.874 58 V CB 1.813 33.787 31.823 0.251 0.000 0.985 58 V HN 0.267 nan 8.190 nan 0.000 0.438 59 P HA 0.296 nan 4.420 nan 0.000 0.282 59 P C 0.304 177.398 177.300 -0.344 0.000 1.262 59 P CA 0.092 62.695 63.100 -0.828 0.000 0.773 59 P CB 0.852 31.830 31.700 -1.203 0.000 0.879 60 I N 0.117 120.541 120.570 -0.243 0.000 4.327 60 I HA 0.570 4.735 4.170 -0.007 0.000 0.331 60 I C 0.529 176.595 176.117 -0.086 0.000 1.348 60 I CA -0.308 60.936 61.300 -0.093 0.000 1.152 60 I CB 0.690 38.700 38.000 0.018 0.000 1.151 60 I HN 0.419 nan 8.210 nan 0.000 0.410 61 G N 1.095 109.815 108.800 -0.133 0.000 2.323 61 G HA2 0.331 4.286 3.960 -0.007 0.000 0.291 61 G HA3 0.331 4.286 3.960 -0.007 0.000 0.291 61 G C -1.904 172.942 174.900 -0.091 0.000 1.278 61 G CA -0.812 44.235 45.100 -0.088 0.000 0.860 61 G HN -0.056 nan 8.290 nan 0.000 0.504 62 L N 1.347 122.535 121.223 -0.059 0.000 2.467 62 L HA 0.624 4.960 4.340 -0.007 0.000 0.270 62 L C 1.598 178.434 176.870 -0.057 0.000 1.205 62 L CA 0.168 54.974 54.840 -0.057 0.000 0.828 62 L CB 0.680 42.702 42.059 -0.062 0.000 1.101 62 L HN 1.120 nan 8.230 nan 0.000 0.479 63 A N 4.728 127.534 122.820 -0.023 0.000 2.466 63 A HA 0.417 4.733 4.320 -0.007 0.000 0.238 63 A C -0.026 177.515 177.584 -0.073 0.000 1.074 63 A CA -0.014 52.047 52.037 0.040 0.000 0.774 63 A CB -0.321 18.731 19.000 0.087 0.000 1.015 63 A HN 0.670 nan 8.150 nan 0.000 0.498 64 I N -1.001 119.585 120.570 0.027 0.000 2.740 64 I HA 0.635 4.800 4.170 -0.007 0.000 0.303 64 I C -2.712 173.356 176.117 -0.081 0.000 1.044 64 I CA -2.964 58.293 61.300 -0.072 0.000 1.064 64 I CB 1.834 39.812 38.000 -0.037 0.000 1.249 64 I HN 0.280 nan 8.210 nan 0.000 0.433 65 P HA 0.209 nan 4.420 nan 0.000 0.264 65 P C -0.306 176.871 177.300 -0.206 0.000 1.183 65 P CA 0.453 63.495 63.100 -0.097 0.000 0.763 65 P CB 0.323 31.983 31.700 -0.066 0.000 0.807 66 E N 0.315 120.409 120.200 -0.176 0.000 2.227 66 E HA 0.710 5.055 4.350 -0.007 0.000 0.268 66 E C 0.362 176.857 176.600 -0.174 0.000 0.990 66 E CA 0.121 56.359 56.400 -0.269 0.000 0.856 66 E CB 0.567 nan 29.700 nan 0.000 1.159 66 E HN 0.899 nan 8.360 nan 0.000 0.401 91 E N -2.747 117.373 120.200 -0.134 0.000 1.526 91 E HA 0.334 4.679 4.350 -0.007 0.000 0.127 91 E C -1.013 175.433 176.600 -0.258 0.000 1.951 91 E CA -0.167 56.041 56.400 -0.320 0.000 1.159 91 E CB 0.138 29.623 29.700 -0.358 0.000 1.660 91 E HN 0.454 nan 8.360 nan 0.000 0.720 92 Y N 0.412 120.712 120.300 0.001 0.000 2.376 92 Y HA 0.578 5.123 4.550 -0.008 0.000 0.325 92 Y C 0.971 176.867 175.900 -0.006 0.000 1.199 92 Y CA 0.006 58.103 58.100 -0.005 0.000 1.206 92 Y CB 1.352 39.807 38.460 -0.009 0.000 1.229 92 Y HN 0.493 nan 8.280 nan 0.000 0.480 93 G N -0.063 108.831 108.800 0.157 0.000 2.671 93 G HA2 0.363 4.318 3.960 -0.007 0.000 0.275 93 G HA3 0.363 4.318 3.960 -0.007 0.000 0.275 93 G C -0.800 174.139 174.900 0.064 0.000 1.368 93 G CA -0.746 44.402 45.100 0.081 0.000 1.044 93 G HN 0.666 nan 8.290 nan 0.000 0.543 94 D N -1.223 119.197 120.400 0.033 0.000 2.513 94 D HA 0.153 4.788 4.640 -0.007 0.000 0.222 94 D C 0.624 176.925 176.300 0.003 0.000 1.210 94 D CA -0.116 53.893 54.000 0.014 0.000 0.825 94 D CB 0.170 40.976 40.800 0.010 0.000 1.037 94 D HN 0.384 nan 8.370 nan 0.000 0.506 95 T N -1.472 113.085 114.554 0.005 0.000 2.824 95 T HA 0.586 4.932 4.350 -0.007 0.000 0.280 95 T C -2.725 171.967 174.700 -0.014 0.000 0.995 95 T CA -2.104 59.992 62.100 -0.007 0.000 1.009 95 T CB 1.793 70.659 68.868 -0.004 0.000 0.955 95 T HN -0.285 nan 8.240 nan 0.000 0.452 96 P HA 0.194 nan 4.420 nan 0.000 0.266 96 P C -0.294 176.982 177.300 -0.040 0.000 1.186 96 P CA -0.222 62.848 63.100 -0.049 0.000 0.767 96 P CB 0.209 31.870 31.700 -0.066 0.000 0.820 97 I N -0.402 120.140 120.570 -0.046 0.000 2.846 97 I HA 0.685 4.851 4.170 -0.007 0.000 0.307 97 I C -2.661 173.412 176.117 -0.073 0.000 1.053 97 I CA -3.440 57.835 61.300 -0.040 0.000 1.050 97 I CB 2.456 40.449 38.000 -0.011 0.000 1.239 97 I HN 0.076 nan 8.210 nan 0.000 0.439 98 P HA 0.381 nan 4.420 nan 0.000 0.280 98 P C -0.435 176.732 177.300 -0.222 0.000 1.244 98 P CA 0.292 63.301 63.100 -0.153 0.000 0.784 98 P CB 1.454 33.067 31.700 -0.144 0.000 0.913 99 G N 1.526 110.137 108.800 -0.314 0.000 2.749 99 G HA2 0.639 4.594 3.960 -0.007 0.000 0.300 99 G HA3 0.639 4.594 3.960 -0.007 0.000 0.300 99 G C -2.158 172.452 174.900 -0.483 0.000 1.352 99 G CA -0.607 44.282 45.100 -0.352 0.000 0.789 99 G HN 0.356 nan 8.290 nan 0.000 0.509 100 Y N -0.934 119.451 120.300 0.142 0.000 2.545 100 Y HA 0.534 5.079 4.550 -0.008 0.000 0.348 100 Y C 0.440 176.479 175.900 0.231 0.000 1.002 100 Y CA -0.855 57.330 58.100 0.141 0.000 1.039 100 Y CB 2.236 40.740 38.460 0.074 0.000 1.271 100 Y HN 0.361 nan 8.280 nan 0.000 0.467 101 T N 2.830 117.562 114.554 0.298 0.000 2.750 101 T HA 0.121 4.467 4.350 -0.007 0.000 0.286 101 T C -0.804 174.057 174.700 0.267 0.000 0.911 101 T CA 0.086 62.330 62.100 0.241 0.000 1.130 101 T CB -0.787 68.179 68.868 0.163 0.000 0.873 101 T HN 0.237 nan 8.240 nan 0.000 0.536 102 Y N 3.562 123.889 120.300 0.044 0.000 2.304 102 Y HA 0.406 4.952 4.550 -0.007 0.000 0.328 102 Y C 0.601 176.519 175.900 0.031 0.000 1.123 102 Y CA -1.843 56.262 58.100 0.008 0.000 1.218 102 Y CB 0.311 38.755 38.460 -0.026 0.000 1.207 102 Y HN 0.511 nan 8.280 nan 0.000 0.495 103 I N 0.607 121.254 120.570 0.130 0.000 2.676 103 I HA 0.425 4.591 4.170 -0.007 0.000 0.309 103 I C -0.317 175.880 176.117 0.133 0.000 0.990 103 I CA -1.202 60.185 61.300 0.145 0.000 1.168 103 I CB 1.170 39.285 38.000 0.192 0.000 1.343 103 I HN 0.484 nan 8.210 nan 0.000 0.482 104 N N 3.845 122.605 118.700 0.100 0.000 2.476 104 N HA 0.397 5.133 4.740 -0.007 0.000 0.257 104 N C -2.170 173.404 175.510 0.106 0.000 0.970 104 N CA -1.768 51.328 53.050 0.077 0.000 0.938 104 N CB 2.092 40.589 38.487 0.015 0.000 1.144 104 N HN 0.375 nan 8.380 nan 0.000 0.500 105 P HA -0.013 nan 4.420 nan 0.000 0.221 105 P C 0.433 177.806 177.300 0.122 0.000 1.145 105 P CA 1.111 64.319 63.100 0.179 0.000 0.795 105 P CB 0.354 32.197 31.700 0.237 0.000 0.775 106 L N -0.347 120.917 121.223 0.069 0.000 3.094 106 L HA 0.181 4.517 4.340 -0.007 0.000 0.254 106 L C 0.918 177.811 176.870 0.038 0.000 1.298 106 L CA -0.136 54.733 54.840 0.047 0.000 1.050 106 L CB -0.054 42.010 42.059 0.009 0.000 1.420 106 L HN -0.023 nan 8.230 nan 0.000 0.548 107 D N -0.218 120.214 120.400 0.053 0.000 2.355 107 D HA -0.031 4.604 4.640 -0.007 0.000 0.218 107 D C 1.453 177.779 176.300 0.042 0.000 1.004 107 D CA 0.734 54.755 54.000 0.035 0.000 0.880 107 D CB 0.279 41.099 40.800 0.034 0.000 0.911 107 D HN 0.262 nan 8.370 nan 0.000 0.528 108 G N 0.181 109.018 108.800 0.062 0.000 2.143 108 G HA2 -0.344 3.612 3.960 -0.007 0.000 0.248 108 G HA3 -0.344 3.612 3.960 -0.007 0.000 0.248 108 G C 1.039 175.986 174.900 0.078 0.000 0.991 108 G CA 1.029 46.164 45.100 0.059 0.000 0.689 108 G HN 0.588 nan 8.290 nan 0.000 0.522 109 T N -3.924 110.696 114.554 0.110 0.000 3.085 109 T HA 0.253 4.599 4.350 -0.007 0.000 0.263 109 T C 0.778 175.609 174.700 0.219 0.000 1.127 109 T CA 1.456 63.633 62.100 0.129 0.000 1.103 109 T CB 0.280 69.215 68.868 0.111 0.000 0.921 109 T HN 1.062 nan 8.240 nan 0.000 0.510 110 Y N 2.292 122.619 120.300 0.045 0.000 2.529 110 Y HA 0.372 4.918 4.550 -0.008 0.000 0.319 110 Y C -3.021 172.892 175.900 0.022 0.000 1.063 110 Y CA -3.453 54.665 58.100 0.029 0.000 1.178 110 Y CB 1.208 39.683 38.460 0.026 0.000 1.123 110 Y HN 0.003 nan 8.280 nan 0.000 0.625 111 P HA 0.185 nan 4.420 nan 0.000 0.271 111 P C -2.687 174.491 177.300 -0.204 0.000 1.216 111 P CA -1.054 61.990 63.100 -0.092 0.000 0.771 111 P CB 0.841 32.515 31.700 -0.043 0.000 0.864 112 P HA 0.026 nan 4.420 nan 0.000 0.273 112 P C 0.738 177.979 177.300 -0.100 0.000 1.250 112 P CA 0.498 63.518 63.100 -0.133 0.000 0.793 112 P CB 0.099 31.772 31.700 -0.044 0.000 1.011 113 G N -0.920 107.831 108.800 -0.082 0.000 2.160 113 G HA2 -0.183 3.773 3.960 -0.007 0.000 0.251 113 G HA3 -0.183 3.773 3.960 -0.007 0.000 0.251 113 G C 0.271 175.132 174.900 -0.064 0.000 1.008 113 G CA 0.668 45.735 45.100 -0.056 0.000 0.724 113 G HN 0.951 nan 8.290 nan 0.000 0.514 114 T N -4.382 110.115 114.554 -0.095 0.000 2.883 114 T HA 0.702 5.047 4.350 -0.007 0.000 0.284 114 T C 0.979 175.635 174.700 -0.074 0.000 1.041 114 T CA 0.345 62.396 62.100 -0.081 0.000 1.007 114 T CB 2.078 70.888 68.868 -0.097 0.000 1.220 114 T HN 0.128 nan 8.240 nan 0.000 0.552 115 E N 0.124 120.295 120.200 -0.049 0.000 2.106 115 E HA -0.209 4.137 4.350 -0.007 0.000 0.192 115 E C 2.102 178.684 176.600 -0.030 0.000 0.984 115 E CA 1.301 57.683 56.400 -0.031 0.000 0.806 115 E CB -0.074 29.618 29.700 -0.014 0.000 0.750 115 E HN 0.743 nan 8.360 nan 0.000 0.458 116 Q N 0.094 119.872 119.800 -0.036 0.000 2.123 116 Q HA -0.113 4.223 4.340 -0.007 0.000 0.199 116 Q C 0.482 176.440 176.000 -0.070 0.000 0.966 116 Q CA 0.976 56.790 55.803 0.019 0.000 0.845 116 Q CB -0.122 28.674 28.738 0.096 0.000 0.907 116 Q HN -0.021 nan 8.270 nan 0.000 0.439 117 N N 1.724 120.217 118.700 -0.345 0.000 2.626 117 N HA 0.200 4.935 4.740 -0.007 0.000 0.249 117 N C -2.323 173.039 175.510 -0.246 0.000 1.021 117 N CA -2.393 50.331 53.050 -0.544 0.000 0.886 117 N CB 1.841 39.574 38.487 -1.256 0.000 1.149 117 N HN -0.040 nan 8.380 nan 0.000 0.517 118 P HA 0.083 nan 4.420 nan 0.000 0.245 118 P C 0.168 177.451 177.300 -0.027 0.000 1.212 118 P CA 0.025 63.095 63.100 -0.050 0.000 0.774 118 P CB 0.044 31.739 31.700 -0.009 0.000 0.999 119 A N 1.235 124.036 122.820 -0.031 0.000 2.492 119 A HA 0.019 4.334 4.320 -0.007 0.000 0.236 119 A C 0.700 178.286 177.584 0.003 0.000 1.078 119 A CA -0.089 51.956 52.037 0.015 0.000 0.773 119 A CB -0.442 18.586 19.000 0.047 0.000 1.023 119 A HN 0.133 nan 8.150 nan 0.000 0.504 120 N N 1.358 120.071 118.700 0.022 0.000 2.468 120 N HA 0.083 4.818 4.740 -0.007 0.000 0.265 120 N C -1.583 173.934 175.510 0.012 0.000 1.199 120 N CA -1.436 51.623 53.050 0.014 0.000 0.928 120 N CB 0.992 39.492 38.487 0.021 0.000 1.059 120 N HN 0.331 nan 8.380 nan 0.000 0.467 121 P HA 0.018 nan 4.420 nan 0.000 0.241 121 P C -0.587 176.716 177.300 0.005 0.000 1.191 121 P CA 0.390 63.489 63.100 -0.002 0.000 0.771 121 P CB 0.328 32.020 31.700 -0.014 0.000 0.929 122 N N 1.742 120.446 118.700 0.007 0.000 2.455 122 N HA 0.260 4.996 4.740 -0.007 0.000 0.280 122 N C -2.436 173.085 175.510 0.018 0.000 1.055 122 N CA -1.473 51.581 53.050 0.007 0.000 0.961 122 N CB 0.366 38.853 38.487 0.001 0.000 1.121 122 N HN 0.072 nan 8.380 nan 0.000 0.476 123 P HA 0.057 nan 4.420 nan 0.000 0.269 123 P C -0.276 177.044 177.300 0.033 0.000 1.209 123 P CA -0.167 62.952 63.100 0.031 0.000 0.776 123 P CB 0.576 32.284 31.700 0.013 0.000 0.876 124 S N 1.573 117.313 115.700 0.067 0.000 2.568 124 S HA 0.668 5.134 4.470 -0.007 0.000 0.302 124 S C -0.728 173.926 174.600 0.088 0.000 1.082 124 S CA -0.917 57.316 58.200 0.054 0.000 1.009 124 S CB 0.735 63.968 63.200 0.055 0.000 1.069 124 S HN 0.222 nan 8.310 nan 0.000 0.500 125 L N 2.071 123.312 121.223 0.031 0.000 2.296 125 L HA 0.567 4.902 4.340 -0.007 0.000 0.286 125 L C -0.071 176.896 176.870 0.162 0.000 1.023 125 L CA -0.620 54.256 54.840 0.059 0.000 0.812 125 L CB 1.343 43.274 42.059 -0.212 0.000 1.223 125 L HN 0.652 nan 8.230 nan 0.000 0.421 126 E N 2.384 122.771 120.200 0.311 0.000 2.191 126 E HA 0.154 4.500 4.350 -0.007 0.000 0.278 126 E C 0.267 177.128 176.600 0.436 0.000 0.972 126 E CA -0.322 56.263 56.400 0.309 0.000 0.804 126 E CB 1.936 31.781 29.700 0.243 0.000 1.110 126 E HN 0.566 nan 8.360 nan 0.000 0.394 127 E N 0.909 121.306 120.200 0.329 0.000 2.204 127 E HA -0.088 4.258 4.350 -0.007 0.000 0.195 127 E C 0.296 177.038 176.600 0.236 0.000 0.990 127 E CA 0.681 57.202 56.400 0.202 0.000 0.821 127 E CB 0.110 29.884 29.700 0.124 0.000 0.750 127 E HN 0.372 nan 8.360 nan 0.000 0.477 128 S N -0.241 115.595 115.700 0.227 0.000 2.607 128 S HA 0.232 4.698 4.470 -0.007 0.000 0.273 128 S C -0.686 173.846 174.600 -0.113 0.000 1.148 128 S CA -1.244 57.008 58.200 0.088 0.000 0.833 128 S CB 1.604 64.799 63.200 -0.009 0.000 1.130 128 S HN -0.140 nan 8.310 nan 0.000 0.470 129 Q N 2.116 121.633 119.800 -0.471 0.000 2.283 129 Q HA 0.189 4.524 4.340 -0.007 0.000 0.301 129 Q C -2.048 173.778 176.000 -0.291 0.000 1.063 129 Q CA -0.620 54.931 55.803 -0.418 0.000 0.952 129 Q CB -0.206 28.221 28.738 -0.518 0.000 1.166 129 Q HN 0.482 nan 8.270 nan 0.000 0.381 130 P HA 0.002 nan 4.420 nan 0.000 0.271 130 P C 0.615 177.737 177.300 -0.296 0.000 1.233 130 P CA -0.118 62.783 63.100 -0.331 0.000 0.789 130 P CB 0.842 32.254 31.700 -0.480 0.000 0.951 131 L N 0.966 122.022 121.223 -0.279 0.000 1.851 131 L HA -0.088 4.248 4.340 -0.007 0.000 0.228 131 L C 1.148 177.927 176.870 -0.150 0.000 1.095 131 L CA 0.912 55.587 54.840 -0.275 0.000 1.147 131 L CB -1.393 40.456 42.059 -0.350 0.000 1.019 131 L HN 0.331 nan 8.230 nan 0.000 0.580 132 N N 0.744 119.421 118.700 -0.039 0.000 2.775 132 N HA -0.063 4.672 4.740 -0.007 0.000 0.321 132 N C -0.341 175.286 175.510 0.194 0.000 1.172 132 N CA -0.065 53.075 53.050 0.149 0.000 1.171 132 N CB -0.507 38.093 38.487 0.189 0.000 1.415 132 N HN 0.421 nan 8.380 nan 0.000 0.533 133 T N -1.474 113.148 114.554 0.114 0.000 2.927 133 T HA 0.645 4.991 4.350 -0.007 0.000 0.281 133 T C -0.217 174.661 174.700 0.296 0.000 0.998 133 T CA -0.904 61.256 62.100 0.101 0.000 1.019 133 T CB 0.953 69.793 68.868 -0.046 0.000 1.061 133 T HN 0.192 nan 8.240 nan 0.000 0.518 134 F N -0.781 119.261 119.950 0.153 0.000 2.613 134 F HA 0.786 5.308 4.527 -0.008 0.000 0.314 134 F C -0.954 174.968 175.800 0.204 0.000 1.075 134 F CA -1.871 56.241 58.000 0.186 0.000 0.945 134 F CB 1.555 40.649 39.000 0.156 0.000 1.310 134 F HN 0.308 nan 8.300 nan 0.000 0.467 135 M N 3.284 123.101 119.600 0.362 0.000 2.205 135 M HA 0.420 4.896 4.480 -0.007 0.000 0.344 135 M C -1.657 174.884 176.300 0.401 0.000 1.085 135 M CA -0.502 54.962 55.300 0.273 0.000 1.001 135 M CB 1.130 33.827 32.600 0.161 0.000 1.626 135 M HN 0.806 nan 8.290 nan 0.000 0.442 136 F N 3.538 123.633 119.950 0.242 0.000 2.562 136 F HA 0.331 4.854 4.527 -0.006 0.000 0.319 136 F C 0.099 175.963 175.800 0.107 0.000 1.154 136 F CA -0.276 57.822 58.000 0.164 0.000 0.931 136 F CB 1.115 40.144 39.000 0.049 0.000 1.198 136 F HN 0.792 nan 8.300 nan 0.000 0.444 137 Q N 4.748 124.112 119.800 -0.727 0.000 2.435 137 Q HA -0.350 3.986 4.340 -0.007 0.000 0.312 137 Q C 0.051 175.935 176.000 -0.192 0.000 1.333 137 Q CA 1.193 56.556 55.803 -0.734 0.000 0.883 137 Q CB -1.601 26.319 28.738 -1.363 0.000 1.170 137 Q HN 0.968 nan 8.270 nan 0.000 0.443 138 N N -1.247 117.421 118.700 -0.054 0.000 2.741 138 N HA -0.184 4.552 4.740 -0.007 0.000 0.250 138 N C -0.953 174.562 175.510 0.009 0.000 1.115 138 N CA 0.912 53.979 53.050 0.027 0.000 0.724 138 N CB -0.410 38.127 38.487 0.083 0.000 1.090 138 N HN 0.452 nan 8.380 nan 0.000 0.558 139 N N 0.434 119.129 118.700 -0.008 0.000 2.272 139 N HA 0.367 5.103 4.740 -0.007 0.000 0.305 139 N C -0.698 174.672 175.510 -0.232 0.000 1.103 139 N CA -0.548 52.400 53.050 -0.170 0.000 0.791 139 N CB 1.757 40.065 38.487 -0.298 0.000 1.356 139 N HN 0.170 nan 8.380 nan 0.000 0.486 140 R N 1.773 122.055 120.500 -0.364 0.000 2.295 140 R HA 0.462 4.797 4.340 -0.007 0.000 0.324 140 R C -1.127 174.873 176.300 -0.499 0.000 0.968 140 R CA -0.251 55.687 56.100 -0.270 0.000 0.837 140 R CB 0.400 30.635 30.300 -0.108 0.000 1.133 140 R HN 0.351 nan 8.270 nan 0.000 0.450 141 F N 2.004 121.677 119.950 -0.462 0.000 2.575 141 F HA 0.571 5.093 4.527 -0.008 0.000 0.330 141 F C 0.271 175.681 175.800 -0.650 0.000 1.056 141 F CA -0.924 56.688 58.000 -0.646 0.000 0.964 141 F CB 1.606 39.869 39.000 -1.228 0.000 1.258 141 F HN 0.326 nan 8.300 nan 0.000 0.484 142 R N 1.437 121.855 120.500 -0.136 0.000 2.628 142 R HA 0.482 4.818 4.340 -0.007 0.000 0.288 142 R C -1.868 174.442 176.300 0.018 0.000 0.980 142 R CA -0.733 55.330 56.100 -0.063 0.000 0.891 142 R CB 1.620 31.835 30.300 -0.141 0.000 1.188 142 R HN 0.732 nan 8.270 nan 0.000 0.450 143 N N 2.558 121.317 118.700 0.098 0.000 2.483 143 N HA 0.272 5.007 4.740 -0.007 0.000 0.267 143 N C -1.455 174.048 175.510 -0.012 0.000 0.998 143 N CA -0.603 52.440 53.050 -0.011 0.000 0.918 143 N CB 1.128 39.561 38.487 -0.089 0.000 1.215 143 N HN 0.481 nan 8.380 nan 0.000 0.500 144 R N 3.353 123.853 120.500 -0.000 0.000 2.335 144 R HA 0.188 4.523 4.340 -0.007 0.000 0.302 144 R C -0.514 175.832 176.300 0.077 0.000 1.147 144 R CA -0.424 55.699 56.100 0.038 0.000 1.111 144 R CB 0.683 31.002 30.300 0.032 0.000 1.122 144 R HN 0.600 nan 8.270 nan 0.000 0.557 145 Q N 0.405 120.271 119.800 0.111 0.000 2.453 145 Q HA -0.220 4.115 4.340 -0.007 0.000 0.294 145 Q C 0.857 176.992 176.000 0.225 0.000 1.295 145 Q CA 1.340 57.246 55.803 0.171 0.000 0.853 145 Q CB -1.942 26.877 28.738 0.135 0.000 1.193 145 Q HN 1.139 nan 8.270 nan 0.000 0.461 146 G N -2.954 105.981 108.800 0.226 0.000 2.175 146 G HA2 -0.141 3.814 3.960 -0.007 0.000 0.244 146 G HA3 -0.141 3.814 3.960 -0.007 0.000 0.244 146 G C 0.212 175.229 174.900 0.194 0.000 0.982 146 G CA -0.113 45.159 45.100 0.286 0.000 0.641 146 G HN 1.355 nan 8.290 nan 0.000 0.527 147 A N 0.866 123.760 122.820 0.124 0.000 2.279 147 A HA 0.756 5.071 4.320 -0.007 0.000 0.306 147 A C 0.306 177.908 177.584 0.030 0.000 1.300 147 A CA -0.296 51.832 52.037 0.152 0.000 0.925 147 A CB 0.300 19.373 19.000 0.123 0.000 1.152 147 A HN 0.721 nan 8.150 nan 0.000 0.544 148 L N 2.213 123.432 121.223 -0.007 0.000 2.307 148 L HA 0.575 4.911 4.340 -0.007 0.000 0.282 148 L C 0.436 177.324 176.870 0.029 0.000 1.051 148 L CA -0.218 54.528 54.840 -0.157 0.000 0.804 148 L CB 1.747 43.462 42.059 -0.573 0.000 1.197 148 L HN 0.608 nan 8.230 nan 0.000 0.431 149 T N 2.009 116.612 114.554 0.082 0.000 2.900 149 T HA 0.543 4.888 4.350 -0.007 0.000 0.295 149 T C -1.277 173.522 174.700 0.166 0.000 1.044 149 T CA -0.354 61.836 62.100 0.151 0.000 0.995 149 T CB 2.531 71.495 68.868 0.160 0.000 1.072 149 T HN 0.303 nan 8.240 nan 0.000 0.473 150 V N 4.192 124.112 119.914 0.009 0.000 2.656 150 V HA 0.556 4.672 4.120 -0.007 0.000 0.307 150 V C -1.295 174.498 176.094 -0.502 0.000 1.051 150 V CA -0.901 61.189 62.300 -0.350 0.000 0.893 150 V CB 1.582 33.096 31.823 -0.515 0.000 0.999 150 V HN 0.868 nan 8.190 nan 0.000 0.426 151 Y N 4.980 124.727 120.300 -0.922 0.000 2.605 151 Y HA 0.342 4.887 4.550 -0.008 0.000 0.336 151 Y C 1.186 176.767 175.900 -0.532 0.000 1.111 151 Y CA 0.613 58.073 58.100 -1.067 0.000 1.422 151 Y CB 1.031 38.990 38.460 -0.834 0.000 1.193 151 Y HN 0.774 nan 8.280 nan 0.000 0.526 152 T N 2.706 116.781 114.554 -0.798 0.000 3.266 152 T HA 0.606 4.952 4.350 -0.007 0.000 0.278 152 T C 0.487 174.780 174.700 -0.678 0.000 1.010 152 T CA -0.012 61.718 62.100 -0.617 0.000 0.909 152 T CB -0.677 67.997 68.868 -0.324 0.000 1.122 152 T HN 1.292 nan 8.240 nan 0.000 0.536 153 G N 1.680 109.729 108.800 -1.251 0.000 2.566 153 G HA2 0.157 4.112 3.960 -0.007 0.000 0.599 153 G HA3 0.157 4.112 3.960 -0.007 0.000 0.599 153 G C -0.333 174.462 174.900 -0.175 0.000 1.292 153 G CA -0.559 44.137 45.100 -0.673 0.000 0.922 153 G HN 1.078 nan 8.290 nan 0.000 0.514 154 T N -2.175 112.351 114.554 -0.047 0.000 2.909 154 T HA 0.790 5.135 4.350 -0.007 0.000 0.286 154 T C 0.445 175.111 174.700 -0.056 0.000 1.002 154 T CA 0.135 62.195 62.100 -0.067 0.000 1.074 154 T CB 1.566 70.364 68.868 -0.116 0.000 0.984 154 T HN 2.169 nan 8.240 nan 0.000 0.495 155 V N -0.046 119.851 119.914 -0.028 0.000 2.735 155 V HA 0.917 5.033 4.120 -0.007 0.000 0.310 155 V C -0.111 176.020 176.094 0.063 0.000 1.061 155 V CA -0.804 61.508 62.300 0.019 0.000 0.913 155 V CB 1.416 33.261 31.823 0.036 0.000 1.005 155 V HN 1.271 nan 8.190 nan 0.000 0.428 156 T N 1.402 115.987 114.554 0.050 0.000 2.942 156 T HA 0.813 5.159 4.350 -0.007 0.000 0.289 156 T C -0.636 174.119 174.700 0.091 0.000 1.044 156 T CA -0.593 61.540 62.100 0.055 0.000 1.023 156 T CB 2.264 71.132 68.868 -0.000 0.000 1.123 156 T HN 1.140 nan 8.240 nan 0.000 0.512 157 Q N -0.544 119.313 119.800 0.096 0.000 2.630 157 Q HA 0.504 4.839 4.340 -0.007 0.000 0.295 157 Q C -0.936 175.101 176.000 0.061 0.000 0.944 157 Q CA -0.353 55.510 55.803 0.099 0.000 0.766 157 Q CB 1.632 30.485 28.738 0.191 0.000 1.471 157 Q HN 1.716 nan 8.270 nan 0.000 0.416 158 G N 1.709 110.539 108.800 0.050 0.000 3.316 158 G HA2 -0.196 3.760 3.960 -0.007 0.000 0.445 158 G HA3 -0.196 3.760 3.960 -0.007 0.000 0.445 158 G C -0.205 174.705 174.900 0.017 0.000 1.002 158 G CA 0.013 45.133 45.100 0.034 0.000 0.818 158 G HN 0.734 nan 8.290 nan 0.000 0.404 159 T N 1.211 115.774 114.554 0.014 0.000 2.611 159 T HA 0.324 4.670 4.350 -0.007 0.000 0.232 159 T C 0.478 175.181 174.700 0.004 0.000 1.110 159 T CA 0.663 62.767 62.100 0.007 0.000 1.902 159 T CB -0.217 68.655 68.868 0.007 0.000 1.097 159 T HN 1.189 nan 8.240 nan 0.000 0.498 160 D N 2.609 123.010 120.400 0.001 0.000 10.787 160 D HA -0.118 4.517 4.640 -0.007 0.000 0.342 160 D C -1.419 174.881 176.300 -0.001 0.000 3.034 160 D CA 0.043 54.041 54.000 -0.003 0.000 2.628 160 D CB -0.245 40.554 40.800 -0.003 0.000 1.130 160 D HN 0.292 nan 8.370 nan 0.000 0.907 161 P HA -0.081 nan 4.420 nan 0.000 0.215 161 P C -0.083 177.207 177.300 -0.017 0.000 1.157 161 P CA 0.955 64.048 63.100 -0.012 0.000 0.868 161 P CB 0.330 32.020 31.700 -0.016 0.000 0.788 162 V N -1.858 118.044 119.914 -0.021 0.000 2.928 162 V HA -0.097 4.018 4.120 -0.007 0.000 0.422 162 V C -0.182 175.877 176.094 -0.057 0.000 0.682 162 V CA -0.499 61.785 62.300 -0.026 0.000 1.950 162 V CB -1.472 30.337 31.823 -0.023 0.000 2.449 162 V HN 0.162 nan 8.190 nan 0.000 0.484 163 K N 2.465 122.822 120.400 -0.072 0.000 2.249 163 K HA 0.631 4.947 4.320 -0.007 0.000 0.280 163 K C 0.226 176.675 176.600 -0.252 0.000 1.033 163 K CA -0.280 55.901 56.287 -0.177 0.000 0.946 163 K CB 1.420 33.796 32.500 -0.206 0.000 1.005 163 K HN 0.645 nan 8.250 nan 0.000 0.469 164 T N 2.687 117.030 114.554 -0.352 0.000 2.794 164 T HA 0.392 4.738 4.350 -0.007 0.000 0.280 164 T C -0.976 173.372 174.700 -0.587 0.000 0.987 164 T CA -0.501 61.380 62.100 -0.366 0.000 0.993 164 T CB 0.302 68.998 68.868 -0.286 0.000 0.939 164 T HN 0.270 nan 8.240 nan 0.000 0.449 165 Y N 0.771 120.909 120.300 -0.271 0.000 2.562 165 Y HA 0.548 5.093 4.550 -0.008 0.000 0.343 165 Y C -0.710 174.965 175.900 -0.375 0.000 1.025 165 Y CA -1.275 56.698 58.100 -0.210 0.000 1.082 165 Y CB 1.393 39.824 38.460 -0.047 0.000 1.264 165 Y HN 0.560 nan 8.280 nan 0.000 0.478 166 Y N 0.995 121.486 120.300 0.318 0.000 2.342 166 Y HA 0.312 4.857 4.550 -0.008 0.000 0.338 166 Y C -0.029 176.102 175.900 0.385 0.000 0.965 166 Y CA -0.936 57.381 58.100 0.362 0.000 1.159 166 Y CB 1.349 39.979 38.460 0.284 0.000 1.157 166 Y HN 0.442 nan 8.280 nan 0.000 0.486 167 Q N 3.104 123.116 119.800 0.353 0.000 2.279 167 Q HA 0.296 4.632 4.340 -0.007 0.000 0.256 167 Q C -1.791 174.261 176.000 0.086 0.000 0.937 167 Q CA -0.544 55.372 55.803 0.188 0.000 0.933 167 Q CB 0.632 29.380 28.738 0.017 0.000 1.189 167 Q HN 0.683 nan 8.270 nan 0.000 0.417 168 Y N 2.292 122.654 120.300 0.104 0.000 2.356 168 Y HA 0.301 4.846 4.550 -0.007 0.000 0.334 168 Y C -0.226 175.684 175.900 0.016 0.000 0.958 168 Y CA -0.443 57.693 58.100 0.060 0.000 1.196 168 Y CB 2.034 40.524 38.460 0.050 0.000 1.137 168 Y HN 0.495 nan 8.280 nan 0.000 0.485 169 T N 6.533 121.100 114.554 0.022 0.000 2.829 169 T HA 0.351 4.696 4.350 -0.007 0.000 0.282 169 T C -2.679 172.049 174.700 0.047 0.000 0.990 169 T CA -1.896 60.214 62.100 0.016 0.000 1.028 169 T CB 1.288 70.128 68.868 -0.046 0.000 0.951 169 T HN 0.223 nan 8.240 nan 0.000 0.460 170 P HA 0.116 nan 4.420 nan 0.000 0.264 170 P C -0.437 176.929 177.300 0.109 0.000 1.193 170 P CA -0.325 62.830 63.100 0.091 0.000 0.763 170 P CB 0.283 32.027 31.700 0.073 0.000 0.810 171 V N 3.331 123.342 119.914 0.162 0.000 2.572 171 V HA 0.067 4.183 4.120 -0.007 0.000 0.291 171 V C 1.342 177.604 176.094 0.281 0.000 1.039 171 V CA 0.978 63.397 62.300 0.198 0.000 1.055 171 V CB 0.614 32.518 31.823 0.135 0.000 0.969 171 V HN 0.742 nan 8.190 nan 0.000 0.482 172 S N 1.464 117.297 115.700 0.222 0.000 2.749 172 S HA 0.159 4.624 4.470 -0.007 0.000 0.246 172 S C 0.500 175.257 174.600 0.262 0.000 1.023 172 S CA -0.056 58.276 58.200 0.219 0.000 1.012 172 S CB 0.466 63.734 63.200 0.113 0.000 0.942 172 S HN 0.637 nan 8.310 nan 0.000 0.531 173 S N 1.449 117.312 115.700 0.273 0.000 2.430 173 S HA 0.429 4.895 4.470 -0.007 0.000 0.289 173 S C 0.937 175.667 174.600 0.218 0.000 1.143 173 S CA -0.569 57.754 58.200 0.206 0.000 1.067 173 S CB 1.262 64.549 63.200 0.146 0.000 0.964 173 S HN 0.331 nan 8.310 nan 0.000 0.485 174 K N 5.281 125.764 120.400 0.138 0.000 2.097 174 K HA 0.080 4.396 4.320 -0.007 0.000 0.206 174 K C 2.038 178.600 176.600 -0.063 0.000 1.049 174 K CA 1.882 58.136 56.287 -0.056 0.000 0.933 174 K CB -0.797 31.681 32.500 -0.038 0.000 0.717 174 K HN 0.714 nan 8.250 nan 0.000 0.442 175 A N 0.432 123.260 122.820 0.013 0.000 1.908 175 A HA -0.195 4.121 4.320 -0.007 0.000 0.218 175 A C 2.194 179.771 177.584 -0.012 0.000 1.181 175 A CA 2.101 54.150 52.037 0.020 0.000 0.627 175 A CB -0.610 18.433 19.000 0.072 0.000 0.818 175 A HN 0.471 nan 8.150 nan 0.000 0.445 176 M N -1.753 117.835 119.600 -0.019 0.000 2.117 176 M HA -0.087 4.389 4.480 -0.007 0.000 0.262 176 M C 1.843 177.988 176.300 -0.259 0.000 1.065 176 M CA 1.642 56.873 55.300 -0.114 0.000 1.114 176 M CB -0.698 31.809 32.600 -0.155 0.000 1.361 176 M HN 0.424 nan 8.290 nan 0.000 0.408 177 Y N 0.437 120.493 120.300 -0.406 0.000 2.242 177 Y HA -0.208 4.338 4.550 -0.007 0.000 0.291 177 Y C 2.198 177.533 175.900 -0.941 0.000 1.137 177 Y CA 1.720 59.296 58.100 -0.873 0.000 1.181 177 Y CB -0.543 37.124 38.460 -1.322 0.000 0.989 177 Y HN 0.287 nan 8.280 nan 0.000 0.527 178 D N -0.408 119.777 120.400 -0.359 0.000 2.123 178 D HA -0.192 4.444 4.640 -0.007 0.000 0.196 178 D C 2.264 178.518 176.300 -0.077 0.000 0.992 178 D CA 1.448 55.410 54.000 -0.062 0.000 0.833 178 D CB -0.487 40.321 40.800 0.013 0.000 0.954 178 D HN 0.341 nan 8.370 nan 0.000 0.455 179 A N 0.084 122.808 122.820 -0.160 0.000 1.902 179 A HA -0.218 4.097 4.320 -0.007 0.000 0.217 179 A C 2.211 179.567 177.584 -0.380 0.000 1.181 179 A CA 1.374 53.211 52.037 -0.334 0.000 0.623 179 A CB -1.066 17.689 19.000 -0.408 0.000 0.818 179 A HN 0.363 nan 8.150 nan 0.000 0.443 180 Y N -0.711 119.423 120.300 -0.276 0.000 2.145 180 Y HA -0.230 4.316 4.550 -0.008 0.000 0.286 180 Y C 2.078 177.992 175.900 0.024 0.000 1.145 180 Y CA 1.853 59.903 58.100 -0.084 0.000 1.148 180 Y CB -0.315 38.042 38.460 -0.171 0.000 0.981 180 Y HN 0.453 nan 8.280 nan 0.000 0.507 181 W N 0.603 121.879 121.300 -0.040 0.000 2.519 181 W HA -0.072 4.584 4.660 -0.007 0.000 0.266 181 W C 1.252 177.665 176.519 -0.177 0.000 1.253 181 W CA 0.818 58.096 57.345 -0.112 0.000 1.274 181 W CB -0.930 28.550 29.460 0.033 0.000 1.114 181 W HN 0.237 nan 8.180 nan 0.000 0.596 182 N N -0.504 118.193 118.700 -0.006 0.000 2.336 182 N HA 0.096 4.832 4.740 -0.007 0.000 0.189 182 N C 1.424 176.811 175.510 -0.205 0.000 1.113 182 N CA 1.116 54.104 53.050 -0.103 0.000 0.858 182 N CB 0.130 38.539 38.487 -0.129 0.000 0.970 182 N HN 0.114 nan 8.380 nan 0.000 0.471 183 G N 1.328 109.979 108.800 -0.248 0.000 2.182 183 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.248 183 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.248 183 G C 0.992 175.680 174.900 -0.352 0.000 1.042 183 G CA 0.023 44.961 45.100 -0.270 0.000 0.775 183 G HN 0.196 nan 8.290 nan 0.000 0.501 184 K N -0.785 119.268 120.400 -0.578 0.000 2.305 184 K HA 0.196 4.512 4.320 -0.007 0.000 0.199 184 K C 1.149 177.302 176.600 -0.745 0.000 1.047 184 K CA 0.624 56.389 56.287 -0.870 0.000 0.976 184 K CB -0.005 31.594 32.500 -1.501 0.000 0.765 184 K HN 0.482 nan 8.250 nan 0.000 0.474 185 F N 0.617 120.452 119.950 -0.192 0.000 2.647 185 F HA 0.298 4.820 4.527 -0.008 0.000 0.300 185 F C 1.830 177.595 175.800 -0.058 0.000 1.106 185 F CA -0.775 57.117 58.000 -0.180 0.000 1.313 185 F CB -0.190 38.600 39.000 -0.350 0.000 1.007 185 F HN -0.103 nan 8.300 nan 0.000 0.536 186 R N 1.531 122.079 120.500 0.080 0.000 2.134 186 R HA -0.224 4.111 4.340 -0.007 0.000 0.248 186 R C 1.922 178.234 176.300 0.020 0.000 1.143 186 R CA 2.513 58.633 56.100 0.034 0.000 0.957 186 R CB -0.404 29.822 30.300 -0.124 0.000 0.867 186 R HN 0.407 nan 8.270 nan 0.000 0.441 187 D N -0.803 119.601 120.400 0.007 0.000 2.277 187 D HA -0.099 4.537 4.640 -0.007 0.000 0.208 187 D C 1.711 178.033 176.300 0.036 0.000 0.962 187 D CA 1.046 55.045 54.000 -0.002 0.000 0.865 187 D CB -0.152 40.680 40.800 0.054 0.000 0.939 187 D HN 0.548 nan 8.370 nan 0.000 0.510 188 c N -1.533 117.088 118.600 0.035 0.000 3.270 188 c HA 0.774 5.339 4.570 -0.007 0.000 0.369 188 c C 2.196 176.175 174.090 -0.186 0.000 1.326 188 c CA 0.263 56.638 56.329 0.076 0.000 1.846 188 c CB 0.072 42.673 42.510 0.151 0.000 2.534 188 c HN 0.230 nan 8.230 nan 0.000 0.649 189 A N -0.723 121.755 122.820 -0.570 0.000 2.348 189 A HA 0.576 4.892 4.320 -0.007 0.000 0.224 189 A C 0.626 177.827 177.584 -0.639 0.000 1.227 189 A CA 0.143 51.596 52.037 -0.972 0.000 0.885 189 A CB -0.570 17.549 19.000 -1.468 0.000 0.933 189 A HN 0.555 nan 8.150 nan 0.000 0.506 190 F N -0.186 119.600 119.950 -0.273 0.000 2.805 190 F HA 0.281 4.803 4.527 -0.007 0.000 0.317 190 F C 0.373 175.996 175.800 -0.296 0.000 1.146 190 F CA -0.647 57.225 58.000 -0.214 0.000 1.265 190 F CB -0.068 38.808 39.000 -0.207 0.000 0.992 190 F HN 0.169 nan 8.300 nan 0.000 0.511 191 H N -0.812 118.258 119.070 -0.000 0.000 2.551 191 H HA 0.587 5.138 4.556 -0.007 0.000 0.358 191 H C 0.127 175.494 175.328 0.066 0.000 1.151 191 H CA 0.024 56.065 56.048 -0.012 0.000 1.374 191 H CB 1.010 30.717 29.762 -0.092 0.000 1.473 191 H HN -0.019 nan 8.280 nan 0.000 0.574 192 S N 0.102 115.920 115.700 0.197 0.000 2.632 192 S HA 0.696 5.162 4.470 -0.007 0.000 0.289 192 S C 0.198 174.892 174.600 0.157 0.000 1.115 192 S CA -0.227 58.060 58.200 0.145 0.000 0.889 192 S CB 2.096 65.361 63.200 0.108 0.000 1.116 192 S HN 1.143 nan 8.310 nan 0.000 0.486 193 G N 0.892 109.771 108.800 0.132 0.000 2.482 193 G HA2 -0.123 3.832 3.960 -0.007 0.000 0.214 193 G HA3 -0.123 3.832 3.960 -0.007 0.000 0.214 193 G C -1.183 173.812 174.900 0.157 0.000 1.271 193 G CA -0.633 44.570 45.100 0.172 0.000 0.944 193 G HN 0.596 nan 8.290 nan 0.000 0.568 194 F N 3.254 123.245 119.950 0.067 0.000 2.309 194 F HA 0.523 5.046 4.527 -0.007 0.000 0.366 194 F C 0.298 176.122 175.800 0.039 0.000 1.104 194 F CA -0.721 57.304 58.000 0.042 0.000 1.179 194 F CB 0.733 39.747 39.000 0.024 0.000 1.437 194 F HN 0.276 nan 8.300 nan 0.000 0.528 195 N N 4.569 123.242 118.700 -0.045 0.000 2.573 195 N HA 0.122 4.858 4.740 -0.007 0.000 0.262 195 N C 0.529 175.927 175.510 -0.188 0.000 1.029 195 N CA -0.197 52.819 53.050 -0.056 0.000 0.882 195 N CB 1.398 39.916 38.487 0.052 0.000 1.204 195 N HN 0.611 nan 8.380 nan 0.000 0.519 196 E N 0.276 120.379 120.200 -0.163 0.000 2.076 196 E HA -0.047 4.298 4.350 -0.007 0.000 0.190 196 E C -0.492 175.977 176.600 -0.219 0.000 0.979 196 E CA 0.758 57.046 56.400 -0.187 0.000 0.807 196 E CB 0.293 29.929 29.700 -0.106 0.000 0.761 196 E HN 0.477 nan 8.360 nan 0.000 0.454 197 D N 1.598 121.849 120.400 -0.248 0.000 2.302 197 D HA 0.127 4.762 4.640 -0.007 0.000 0.248 197 D C -2.249 173.816 176.300 -0.390 0.000 1.094 197 D CA -1.736 52.103 54.000 -0.268 0.000 0.897 197 D CB 0.670 41.331 40.800 -0.231 0.000 1.200 197 D HN -0.031 nan 8.370 nan 0.000 0.429 198 P HA 0.177 nan 4.420 nan 0.000 0.275 198 P C -0.641 176.519 177.300 -0.233 0.000 1.227 198 P CA -0.370 62.610 63.100 -0.201 0.000 0.781 198 P CB 0.361 32.026 31.700 -0.059 0.000 0.906 199 F N 0.960 120.939 119.950 0.049 0.000 2.456 199 F HA 0.116 4.639 4.527 -0.007 0.000 0.358 199 F C 0.862 176.749 175.800 0.146 0.000 1.095 199 F CA -0.281 57.755 58.000 0.060 0.000 1.216 199 F CB 0.489 39.507 39.000 0.030 0.000 1.125 199 F HN -0.001 nan 8.300 nan 0.000 0.549 200 V N 3.851 123.930 119.914 0.274 0.000 2.389 200 V HA 0.066 4.181 4.120 -0.007 0.000 0.264 200 V C 0.092 176.347 176.094 0.269 0.000 1.049 200 V CA -1.030 61.411 62.300 0.235 0.000 0.932 200 V CB 0.115 32.028 31.823 0.151 0.000 1.011 200 V HN 0.849 nan 8.190 nan 0.000 0.475 201 c N 4.572 123.365 118.600 0.321 0.000 2.657 201 c HA 0.036 4.602 4.570 -0.007 0.000 0.420 201 c C 2.045 176.294 174.090 0.264 0.000 1.323 201 c CA -0.269 56.262 56.329 0.336 0.000 1.894 201 c CB -0.450 42.359 42.510 0.498 0.000 2.681 201 c HN 0.963 nan 8.230 nan 0.000 0.613 202 E N 0.441 120.781 120.200 0.233 0.000 2.047 202 E HA -0.151 4.194 4.350 -0.007 0.000 0.191 202 E C 0.158 176.878 176.600 0.200 0.000 0.987 202 E CA 1.063 57.571 56.400 0.180 0.000 0.799 202 E CB -0.069 29.718 29.700 0.145 0.000 0.752 202 E HN 0.759 nan 8.360 nan 0.000 0.449 203 Y N 1.623 121.992 120.300 0.114 0.000 2.465 203 Y HA -0.038 4.508 4.550 -0.007 0.000 0.331 203 Y C 0.474 176.507 175.900 0.220 0.000 1.102 203 Y CA 0.248 58.406 58.100 0.097 0.000 1.358 203 Y CB 0.576 39.017 38.460 -0.032 0.000 1.213 203 Y HN -0.121 nan 8.280 nan 0.000 0.525 204 Q N 5.011 124.557 119.800 -0.424 0.000 2.110 204 Q HA 0.325 4.661 4.340 -0.007 0.000 0.232 204 Q C 0.187 175.575 176.000 -1.020 0.000 0.810 204 Q CA 0.412 55.810 55.803 -0.674 0.000 1.083 204 Q CB 0.784 29.025 28.738 -0.828 0.000 1.193 204 Q HN 1.031 nan 8.270 nan 0.000 0.471 205 G N 1.278 109.370 108.800 -1.178 0.000 2.555 205 G HA2 -0.184 3.771 3.960 -0.007 0.000 0.686 205 G HA3 -0.184 3.771 3.960 -0.007 0.000 0.686 205 G C -0.973 173.757 174.900 -0.284 0.000 1.275 205 G CA -1.024 43.625 45.100 -0.752 0.000 0.871 205 G HN 0.139 nan 8.290 nan 0.000 0.603 206 Q N 0.199 120.036 119.800 0.061 0.000 2.286 206 Q HA 0.551 4.886 4.340 -0.007 0.000 0.267 206 Q C 0.953 177.071 176.000 0.197 0.000 1.028 206 Q CA 0.619 56.535 55.803 0.188 0.000 0.901 206 Q CB 0.725 29.575 28.738 0.187 0.000 1.183 206 Q HN 0.863 nan 8.270 nan 0.000 0.392 207 S N 2.275 118.080 115.700 0.176 0.000 2.558 207 S HA 0.304 4.770 4.470 -0.007 0.000 0.288 207 S C -0.581 174.028 174.600 0.014 0.000 1.318 207 S CA 0.248 58.482 58.200 0.057 0.000 1.056 207 S CB 0.200 63.419 63.200 0.032 0.000 0.853 207 S HN 0.641 nan 8.310 nan 0.000 0.505 208 S N 2.064 117.729 115.700 -0.058 0.000 2.565 208 S HA 0.370 4.836 4.470 -0.007 0.000 0.274 208 S C -2.326 172.220 174.600 -0.091 0.000 1.144 208 S CA -0.853 57.320 58.200 -0.043 0.000 0.849 208 S CB 1.145 64.349 63.200 0.006 0.000 1.103 208 S HN 0.655 nan 8.310 nan 0.000 0.455 209 D N 1.665 122.004 120.400 -0.102 0.000 2.163 209 D HA 0.555 5.190 4.640 -0.007 0.000 0.248 209 D C -0.866 175.328 176.300 -0.177 0.000 1.035 209 D CA -0.140 53.785 54.000 -0.125 0.000 0.872 209 D CB 1.384 42.118 40.800 -0.110 0.000 1.183 209 D HN 0.384 nan 8.370 nan 0.000 0.445 210 L N 4.304 125.432 121.223 -0.158 0.000 2.265 210 L HA 0.359 4.694 4.340 -0.007 0.000 0.289 210 L C -2.135 174.647 176.870 -0.146 0.000 1.033 210 L CA -1.559 53.183 54.840 -0.163 0.000 0.814 210 L CB 1.205 43.239 42.059 -0.042 0.000 1.203 210 L HN 0.133 nan 8.230 nan 0.000 0.423 211 P HA 0.104 nan 4.420 nan 0.000 0.269 211 P C -0.972 176.295 177.300 -0.054 0.000 1.209 211 P CA -0.289 62.741 63.100 -0.117 0.000 0.776 211 P CB 0.631 32.262 31.700 -0.116 0.000 0.876 212 Q N 2.298 122.072 119.800 -0.043 0.000 2.413 212 Q HA 0.513 4.848 4.340 -0.007 0.000 0.276 212 Q C -2.395 173.584 176.000 -0.035 0.000 1.099 212 Q CA -1.853 53.928 55.803 -0.037 0.000 0.814 212 Q CB 2.131 30.871 28.738 0.004 0.000 1.379 212 Q HN 0.357 nan 8.270 nan 0.000 0.436 213 P HA 0.375 nan 4.420 nan 0.000 0.281 213 P C -2.611 174.557 177.300 -0.220 0.000 1.281 213 P CA -1.619 61.415 63.100 -0.110 0.000 0.811 213 P CB -0.011 31.651 31.700 -0.063 0.000 1.154 214 P HA -0.022 nan 4.420 nan 0.000 0.268 214 P C 1.219 178.238 177.300 -0.469 0.000 1.205 214 P CA 0.049 62.887 63.100 -0.438 0.000 0.771 214 P CB 0.574 31.926 31.700 -0.579 0.000 0.858 215 V N 2.038 121.582 119.914 -0.617 0.000 2.490 215 V HA -0.190 3.926 4.120 -0.007 0.000 0.250 215 V C 1.655 177.260 176.094 -0.815 0.000 1.061 215 V CA 2.299 64.148 62.300 -0.752 0.000 1.064 215 V CB -0.948 30.208 31.823 -1.111 0.000 0.670 215 V HN 0.692 nan 8.190 nan 0.000 0.461 216 N N -0.156 117.952 118.700 -0.986 0.000 2.320 216 N HA 0.223 4.959 4.740 -0.007 0.000 0.237 216 N C 1.068 176.485 175.510 -0.155 0.000 1.129 216 N CA 0.663 53.259 53.050 -0.757 0.000 0.854 216 N CB 0.421 38.351 38.487 -0.928 0.000 1.083 216 N HN 0.314 nan 8.380 nan 0.000 0.504 217 A N 0.936 123.668 122.820 -0.147 0.000 1.865 217 A HA 0.178 4.493 4.320 -0.007 0.000 0.217 217 A C 1.438 179.176 177.584 0.257 0.000 1.191 217 A CA 1.090 53.117 52.037 -0.017 0.000 0.623 217 A CB -1.138 17.776 19.000 -0.143 0.000 0.826 217 A HN 0.571 nan 8.150 nan 0.000 0.444 218 A N -0.471 122.512 122.820 0.272 0.000 2.555 218 A HA 0.415 4.731 4.320 -0.007 0.000 0.233 218 A C 0.882 178.650 177.584 0.307 0.000 1.060 218 A CA 0.198 52.377 52.037 0.237 0.000 0.759 218 A CB -0.395 18.666 19.000 0.102 0.000 0.995 218 A HN 1.697 nan 8.150 nan 0.000 0.506 219 A N 1.889 124.858 122.820 0.247 0.000 2.901 219 A HA 0.151 4.466 4.320 -0.007 0.000 0.289 219 A C 0.888 178.604 177.584 0.219 0.000 1.779 219 A CA 0.301 52.543 52.037 0.341 0.000 1.352 219 A CB -0.895 18.342 19.000 0.395 0.000 1.008 219 A HN 0.919 nan 8.150 nan 0.000 0.596 220 H N 0.847 119.938 119.070 0.034 0.000 2.553 220 H HA 0.024 4.577 4.556 -0.006 0.000 0.276 220 H C 0.188 175.358 175.328 -0.264 0.000 0.979 220 H CA 0.414 56.348 56.048 -0.189 0.000 1.268 220 H CB 0.289 29.802 29.762 -0.414 0.000 1.450 220 H HN 0.843 nan 8.280 nan 0.000 0.527 221 H N 1.237 120.305 119.070 -0.004 0.000 3.332 221 H HA 0.119 4.669 4.556 -0.010 0.000 0.235 221 H C -0.276 174.766 175.328 -0.476 0.000 1.633 221 H CA 0.355 56.297 56.048 -0.177 0.000 1.288 221 H CB -0.604 29.037 29.762 -0.203 0.000 1.547 221 H HN 0.336 nan 8.280 nan 0.000 0.622 222 H N 0.340 119.517 119.070 0.178 0.000 3.029 222 H HA 0.100 4.657 4.556 0.001 0.000 0.358 222 H C 0.114 175.569 175.328 0.212 0.000 1.129 222 H CA -0.549 55.595 56.048 0.161 0.000 1.230 222 H CB 1.510 31.353 29.762 0.134 0.000 1.827 222 H HN 0.534 nan 8.280 nan 0.000 0.530 223 H N 3.208 122.393 119.070 0.193 0.000 3.062 223 H HA -0.182 4.368 4.556 -0.008 0.000 0.307 223 H C 0.075 175.525 175.328 0.203 0.000 1.324 223 H CA 1.098 57.240 56.048 0.156 0.000 1.193 223 H CB -1.208 28.630 29.762 0.126 0.000 1.378 223 H HN 1.038 nan 8.280 nan 0.000 0.430 224 H N 0.000 119.055 119.070 -0.026 0.000 2.539 224 H HA 0.000 4.551 4.556 -0.009 0.000 0.296 224 H CA 0.000 56.026 56.048 -0.036 0.000 1.023 224 H CB 0.000 29.671 29.762 -0.152 0.000 1.292 224 H HN 0.000 nan 8.280 nan 0.000 0.496