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 1o0e_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPEQIDWRKK GAVTPVKNQG ScGSCWAFST VSTVESINQI RTGNLISLSE DATA SEQUENCE QELVDcDKKN HGcLGGAFVF AYQYIINNGG IDTQANYPYK AVQGPcQAAS DATA SEQUENCE KVVSIDGYNG VPFcNE?ALK QAVAVQPSTV AIDASSAQFQ QYSSGIFSGP DATA SEQUENCE cGTKLNHGVT IVGYQANYWI VRNSWGRYWG EKGYIRMLRV GGcGLcGIAR DATA SEQUENCE LPYYPTKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.914 176.870 0.073 0.000 1.165 1 L CA 0.000 54.882 54.840 0.070 0.000 0.813 1 L CB 0.000 42.115 42.059 0.093 0.000 0.961 2 P HA 0.166 nan 4.420 nan 0.000 0.269 2 P C 0.251 177.617 177.300 0.109 0.000 1.209 2 P CA -0.300 62.819 63.100 0.032 0.000 0.776 2 P CB 0.745 32.410 31.700 -0.058 0.000 0.876 3 E N 0.244 120.472 120.200 0.047 0.000 2.208 3 E HA -0.110 4.238 4.350 -0.004 0.000 0.193 3 E C 0.455 177.126 176.600 0.119 0.000 0.988 3 E CA 0.741 57.184 56.400 0.073 0.000 0.828 3 E CB 0.215 29.914 29.700 -0.002 0.000 0.763 3 E HN 0.591 nan 8.360 nan 0.000 0.478 4 Q N -0.121 119.644 119.800 -0.058 0.000 2.435 4 Q HA 0.643 4.981 4.340 -0.004 0.000 0.282 4 Q C -1.295 174.417 176.000 -0.481 0.000 1.020 4 Q CA -0.672 54.959 55.803 -0.286 0.000 0.820 4 Q CB 2.025 30.644 28.738 -0.198 0.000 1.436 4 Q HN 0.053 nan 8.270 nan 0.000 0.395 5 I N 0.971 121.112 120.570 -0.715 0.000 2.787 5 I HA 0.440 4.608 4.170 -0.004 0.000 0.294 5 I C -2.223 173.584 176.117 -0.516 0.000 1.365 5 I CA -0.415 60.502 61.300 -0.638 0.000 1.029 5 I CB 2.450 40.001 38.000 -0.749 0.000 1.313 5 I HN 0.858 nan 8.210 nan 0.000 0.431 6 D N 5.409 125.540 120.400 -0.449 0.000 2.479 6 D HA 0.227 4.865 4.640 -0.004 0.000 0.246 6 D C -0.114 176.025 176.300 -0.267 0.000 1.336 6 D CA -0.249 53.598 54.000 -0.256 0.000 0.967 6 D CB 0.865 41.567 40.800 -0.164 0.000 1.275 6 D HN 0.531 nan 8.370 nan 0.000 0.577 7 W N 2.585 123.859 121.300 -0.043 0.000 2.468 7 W HA -0.005 4.654 4.660 -0.003 0.000 0.262 7 W C 2.153 178.663 176.519 -0.015 0.000 1.241 7 W CA 0.118 57.450 57.345 -0.022 0.000 1.232 7 W CB 0.214 29.676 29.460 0.003 0.000 1.124 7 W HN 0.307 nan 8.180 nan 0.000 0.597 8 R N 0.398 120.981 120.500 0.139 0.000 2.115 8 R HA -0.097 4.241 4.340 -0.004 0.000 0.230 8 R C 1.705 178.024 176.300 0.031 0.000 1.111 8 R CA 1.128 57.273 56.100 0.076 0.000 0.976 8 R CB -0.340 29.944 30.300 -0.026 0.000 0.870 8 R HN 0.161 nan 8.270 nan 0.000 0.445 9 K N 0.432 120.817 120.400 -0.024 0.000 2.525 9 K HA -0.015 4.303 4.320 -0.004 0.000 0.192 9 K C 1.012 177.589 176.600 -0.039 0.000 1.029 9 K CA 0.679 56.937 56.287 -0.048 0.000 1.029 9 K CB 0.309 32.753 32.500 -0.093 0.000 0.814 9 K HN 0.096 nan 8.250 nan 0.000 0.503 10 K N -0.361 120.039 120.400 0.000 0.000 2.373 10 K HA 0.108 4.426 4.320 -0.004 0.000 0.202 10 K C 0.559 177.230 176.600 0.119 0.000 1.025 10 K CA 0.306 56.614 56.287 0.035 0.000 1.115 10 K CB 1.201 33.701 32.500 0.001 0.000 0.858 10 K HN 0.217 nan 8.250 nan 0.000 0.525 11 G N 1.395 110.259 108.800 0.107 0.000 2.153 11 G HA2 -0.335 3.623 3.960 -0.004 0.000 0.252 11 G HA3 -0.335 3.623 3.960 -0.004 0.000 0.252 11 G C 0.648 175.622 174.900 0.122 0.000 0.994 11 G CA 0.372 45.532 45.100 0.099 0.000 0.698 11 G HN 0.405 nan 8.290 nan 0.000 0.521 12 A N -1.007 121.924 122.820 0.185 0.000 2.308 12 A HA 0.683 5.001 4.320 -0.004 0.000 0.217 12 A C 0.740 178.384 177.584 0.099 0.000 1.216 12 A CA 1.003 53.124 52.037 0.141 0.000 0.864 12 A CB 0.615 19.720 19.000 0.176 0.000 0.902 12 A HN 1.028 nan 8.150 nan 0.000 0.499 13 V N 1.349 121.338 119.914 0.125 0.000 2.531 13 V HA 0.382 4.500 4.120 -0.004 0.000 0.301 13 V C 0.470 176.627 176.094 0.106 0.000 1.034 13 V CA -0.345 62.027 62.300 0.120 0.000 0.865 13 V CB 1.539 33.469 31.823 0.179 0.000 0.995 13 V HN 0.473 nan 8.190 nan 0.000 0.424 14 T N 3.330 117.935 114.554 0.085 0.000 2.828 14 T HA 0.485 4.833 4.350 -0.004 0.000 0.290 14 T C -2.372 172.386 174.700 0.097 0.000 1.019 14 T CA -1.453 60.691 62.100 0.074 0.000 1.031 14 T CB 0.755 69.652 68.868 0.048 0.000 1.001 14 T HN 0.450 nan 8.240 nan 0.000 0.531 15 P HA 0.182 nan 4.420 nan 0.000 0.268 15 P C -0.317 177.034 177.300 0.085 0.000 1.208 15 P CA -0.528 62.629 63.100 0.095 0.000 0.777 15 P CB 0.224 31.968 31.700 0.074 0.000 0.875 16 V N 3.132 123.095 119.914 0.082 0.000 2.694 16 V HA -0.063 4.055 4.120 -0.004 0.000 0.306 16 V C 0.882 176.993 176.094 0.028 0.000 1.054 16 V CA 0.883 63.190 62.300 0.012 0.000 1.161 16 V CB -0.263 31.544 31.823 -0.027 0.000 0.916 16 V HN 0.504 nan 8.190 nan 0.000 0.490 17 K N 3.225 123.634 120.400 0.016 0.000 2.280 17 K HA 0.490 4.808 4.320 -0.004 0.000 0.234 17 K C -0.472 176.081 176.600 -0.078 0.000 1.028 17 K CA -1.000 55.316 56.287 0.049 0.000 0.882 17 K CB 1.114 33.748 32.500 0.224 0.000 1.194 17 K HN 0.553 nan 8.250 nan 0.000 0.458 18 N N 1.712 120.343 118.700 -0.115 0.000 2.461 18 N HA 0.018 4.756 4.740 -0.004 0.000 0.284 18 N C 0.023 175.298 175.510 -0.391 0.000 1.049 18 N CA -0.199 52.741 53.050 -0.184 0.000 0.889 18 N CB 1.628 40.124 38.487 0.015 0.000 1.365 18 N HN 0.668 nan 8.380 nan 0.000 0.499 19 Q N 2.518 121.906 119.800 -0.687 0.000 2.369 19 Q HA 0.166 4.504 4.340 -0.004 0.000 0.206 19 Q C 0.940 176.981 176.000 0.069 0.000 0.963 19 Q CA 0.680 56.102 55.803 -0.635 0.000 0.894 19 Q CB -0.001 28.340 28.738 -0.661 0.000 0.965 19 Q HN 0.704 nan 8.270 nan 0.000 0.475 20 G N 1.204 110.016 108.800 0.021 0.000 2.569 20 G HA2 -0.309 3.648 3.960 -0.004 0.000 0.259 20 G HA3 -0.309 3.648 3.960 -0.004 0.000 0.259 20 G C -0.073 174.824 174.900 -0.006 0.000 1.263 20 G CA 0.025 45.154 45.100 0.048 0.000 0.928 20 G HN 0.342 nan 8.290 nan 0.000 0.572 21 S N -0.101 115.598 115.700 -0.001 0.000 2.815 21 S HA 0.407 4.875 4.470 -0.004 0.000 0.254 21 S C 0.126 174.735 174.600 0.016 0.000 1.197 21 S CA 0.570 58.755 58.200 -0.026 0.000 1.216 21 S CB -0.582 62.597 63.200 -0.035 0.000 0.871 21 S HN 1.244 nan 8.310 nan 0.000 0.473 22 c N 0.845 119.485 118.600 0.067 0.000 2.431 22 c HA 0.715 5.283 4.570 -0.004 0.000 0.321 22 c C 0.986 175.167 174.090 0.152 0.000 1.202 22 c CA -0.724 55.677 56.329 0.119 0.000 1.398 22 c CB 0.263 42.877 42.510 0.173 0.000 2.047 22 c HN 0.534 nan 8.230 nan 0.000 0.465 23 G N 4.182 113.079 108.800 0.162 0.000 3.102 23 G HA2 0.304 4.262 3.960 -0.004 0.000 0.264 23 G HA3 0.304 4.262 3.960 -0.004 0.000 0.264 23 G C 0.752 175.838 174.900 0.310 0.000 0.788 23 G CA 0.432 45.657 45.100 0.208 0.000 2.029 23 G HN 1.285 nan 8.290 nan 0.000 0.608 24 S N -0.978 114.851 115.700 0.214 0.000 2.588 24 S HA -0.019 4.449 4.470 -0.004 0.000 0.245 24 S C 1.946 176.458 174.600 -0.147 0.000 1.021 24 S CA 0.111 58.295 58.200 -0.027 0.000 1.006 24 S CB -0.749 62.497 63.200 0.076 0.000 0.830 24 S HN 0.762 nan 8.310 nan 0.000 0.468 25 C N 0.689 120.042 119.300 0.088 0.000 2.419 25 C HA 0.017 4.475 4.460 -0.004 0.000 0.281 25 C C 2.572 177.597 174.990 0.058 0.000 1.336 25 C CA 0.206 59.281 59.018 0.095 0.000 1.770 25 C CB -1.985 25.884 27.740 0.216 0.000 1.929 25 C HN 0.892 nan 8.230 nan 0.000 0.509 26 W N 2.004 123.373 121.300 0.115 0.000 2.392 26 W HA 0.109 4.768 4.660 -0.001 0.000 0.279 26 W C 2.025 178.574 176.519 0.052 0.000 1.225 26 W CA 1.155 58.557 57.345 0.095 0.000 1.233 26 W CB -1.228 28.212 29.460 -0.033 0.000 1.122 26 W HN 0.472 nan 8.180 nan 0.000 0.561 27 A N 0.579 122.824 122.820 -0.959 0.000 1.903 27 A HA 0.049 4.367 4.320 -0.004 0.000 0.213 27 A C 1.832 179.105 177.584 -0.518 0.000 1.185 27 A CA 0.804 52.257 52.037 -0.974 0.000 0.628 27 A CB -1.280 16.841 19.000 -1.465 0.000 0.830 27 A HN 0.129 nan 8.150 nan 0.000 0.446 28 F N 1.635 121.315 119.950 -0.450 0.000 2.134 28 F HA -0.199 4.326 4.527 -0.004 0.000 0.299 28 F C 3.030 178.683 175.800 -0.246 0.000 1.097 28 F CA 1.884 59.690 58.000 -0.324 0.000 1.264 28 F CB -0.311 38.510 39.000 -0.298 0.000 1.001 28 F HN 0.353 nan 8.300 nan 0.000 0.479 29 S N -1.417 114.258 115.700 -0.040 0.000 2.355 29 S HA -0.183 4.285 4.470 -0.004 0.000 0.222 29 S C 2.052 176.544 174.600 -0.180 0.000 1.031 29 S CA 1.705 59.835 58.200 -0.117 0.000 0.993 29 S CB -1.163 61.956 63.200 -0.135 0.000 0.859 29 S HN 0.315 nan 8.310 nan 0.000 0.453 30 T N 2.237 116.654 114.554 -0.229 0.000 2.708 30 T HA -0.029 4.319 4.350 -0.004 0.000 0.266 30 T C 1.901 176.500 174.700 -0.168 0.000 1.037 30 T CA 1.552 63.451 62.100 -0.335 0.000 1.146 30 T CB -0.622 67.971 68.868 -0.458 0.000 0.865 30 T HN 0.270 nan 8.240 nan 0.000 0.435 31 V N 1.128 120.932 119.914 -0.184 0.000 2.407 31 V HA -0.168 3.950 4.120 -0.004 0.000 0.248 31 V C 2.669 178.709 176.094 -0.090 0.000 1.055 31 V CA 1.919 64.133 62.300 -0.143 0.000 1.049 31 V CB -0.788 30.883 31.823 -0.254 0.000 0.662 31 V HN 0.484 nan 8.190 nan 0.000 0.455 32 S N 0.445 116.090 115.700 -0.091 0.000 2.359 32 S HA -0.245 4.223 4.470 -0.004 0.000 0.224 32 S C 2.276 176.859 174.600 -0.029 0.000 1.035 32 S CA 2.475 60.646 58.200 -0.048 0.000 1.018 32 S CB -0.474 62.705 63.200 -0.036 0.000 0.876 32 S HN 0.865 nan 8.310 nan 0.000 0.448 33 T N -0.686 113.859 114.554 -0.014 0.000 2.915 33 T HA 0.004 4.352 4.350 -0.004 0.000 0.269 33 T C 1.705 176.416 174.700 0.019 0.000 1.071 33 T CA 1.316 63.421 62.100 0.009 0.000 1.132 33 T CB -0.626 68.294 68.868 0.087 0.000 0.878 33 T HN 0.224 nan 8.240 nan 0.000 0.479 34 V N 1.570 121.514 119.914 0.050 0.000 2.453 34 V HA -0.069 4.049 4.120 -0.004 0.000 0.247 34 V C 2.725 178.816 176.094 -0.004 0.000 1.048 34 V CA 1.629 63.955 62.300 0.042 0.000 1.049 34 V CB -0.631 31.233 31.823 0.069 0.000 0.672 34 V HN 0.532 nan 8.190 nan 0.000 0.457 35 E N 0.305 120.495 120.200 -0.017 0.000 2.077 35 E HA -0.181 4.167 4.350 -0.004 0.000 0.193 35 E C 2.429 179.009 176.600 -0.032 0.000 0.989 35 E CA 1.689 58.076 56.400 -0.021 0.000 0.800 35 E CB -0.201 29.488 29.700 -0.019 0.000 0.746 35 E HN 0.504 nan 8.360 nan 0.000 0.452 36 S N 0.766 116.433 115.700 -0.055 0.000 2.355 36 S HA -0.141 4.327 4.470 -0.004 0.000 0.222 36 S C 2.009 176.513 174.600 -0.159 0.000 1.031 36 S CA 0.708 58.842 58.200 -0.111 0.000 0.993 36 S CB -0.160 62.938 63.200 -0.169 0.000 0.859 36 S HN 0.164 nan 8.310 nan 0.000 0.453 37 I N 2.935 123.422 120.570 -0.139 0.000 2.361 37 I HA -0.126 4.042 4.170 -0.004 0.000 0.251 37 I C 1.972 178.040 176.117 -0.082 0.000 1.133 37 I CA 1.078 62.297 61.300 -0.135 0.000 1.413 37 I CB -0.499 37.449 38.000 -0.087 0.000 1.073 37 I HN 0.274 nan 8.210 nan 0.000 0.424 38 N N -0.104 118.565 118.700 -0.051 0.000 2.142 38 N HA -0.242 4.495 4.740 -0.004 0.000 0.186 38 N C 1.913 177.409 175.510 -0.023 0.000 1.023 38 N CA 1.149 54.182 53.050 -0.027 0.000 0.852 38 N CB -0.145 38.334 38.487 -0.014 0.000 0.998 38 N HN 0.467 nan 8.380 nan 0.000 0.424 39 Q N 1.183 120.967 119.800 -0.027 0.000 2.119 39 Q HA -0.048 4.290 4.340 -0.004 0.000 0.201 39 Q C 2.197 178.194 176.000 -0.004 0.000 0.972 39 Q CA 0.789 56.589 55.803 -0.006 0.000 0.847 39 Q CB -0.170 28.573 28.738 0.007 0.000 0.903 39 Q HN 0.513 nan 8.270 nan 0.000 0.433 40 I N 0.445 120.987 120.570 -0.045 0.000 2.286 40 I HA -0.263 3.905 4.170 -0.004 0.000 0.248 40 I C 2.414 178.525 176.117 -0.010 0.000 1.115 40 I CA 0.951 62.229 61.300 -0.036 0.000 1.392 40 I CB -0.132 37.767 38.000 -0.167 0.000 1.065 40 I HN 0.076 nan 8.210 nan 0.000 0.418 41 R N 0.017 120.503 120.500 -0.023 0.000 2.140 41 R HA 0.009 4.347 4.340 -0.004 0.000 0.213 41 R C 2.160 178.461 176.300 0.001 0.000 1.059 41 R CA 1.776 57.870 56.100 -0.010 0.000 1.000 41 R CB -0.522 29.768 30.300 -0.017 0.000 0.910 41 R HN 0.445 nan 8.270 nan 0.000 0.455 42 T N -4.494 110.061 114.554 0.002 0.000 2.971 42 T HA 0.219 4.567 4.350 -0.004 0.000 0.252 42 T C 1.320 176.028 174.700 0.013 0.000 1.022 42 T CA 0.735 62.839 62.100 0.007 0.000 0.980 42 T CB 0.866 69.736 68.868 0.005 0.000 1.044 42 T HN 0.315 nan 8.240 nan 0.000 0.501 43 G N 1.986 110.796 108.800 0.017 0.000 2.176 43 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.253 43 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.253 43 G C -0.225 174.689 174.900 0.023 0.000 0.979 43 G CA -0.100 45.016 45.100 0.025 0.000 0.641 43 G HN 0.630 nan 8.290 nan 0.000 0.530 44 N N 0.273 118.983 118.700 0.017 0.000 2.424 44 N HA 0.499 5.237 4.740 -0.004 0.000 0.271 44 N C -0.720 174.800 175.510 0.017 0.000 0.985 44 N CA -0.434 52.626 53.050 0.017 0.000 0.921 44 N CB 2.110 40.605 38.487 0.013 0.000 1.149 44 N HN 0.240 nan 8.380 nan 0.000 0.492 45 L N 4.098 125.334 121.223 0.022 0.000 2.260 45 L HA 0.535 4.873 4.340 -0.004 0.000 0.289 45 L C -0.788 176.094 176.870 0.020 0.000 1.057 45 L CA -0.129 54.725 54.840 0.023 0.000 0.811 45 L CB 0.090 42.168 42.059 0.033 0.000 1.184 45 L HN 0.434 nan 8.230 nan 0.000 0.429 46 I N 3.319 123.898 120.570 0.014 0.000 2.582 46 I HA 0.307 4.475 4.170 -0.004 0.000 0.292 46 I C -0.242 175.879 176.117 0.007 0.000 1.066 46 I CA -0.680 60.627 61.300 0.012 0.000 1.053 46 I CB 2.188 40.194 38.000 0.010 0.000 1.241 46 I HN 0.508 nan 8.210 nan 0.000 0.421 47 S N 6.269 121.974 115.700 0.008 0.000 2.465 47 S HA 0.618 5.086 4.470 -0.004 0.000 0.279 47 S C -0.437 174.154 174.600 -0.017 0.000 1.201 47 S CA -0.453 57.745 58.200 -0.003 0.000 1.053 47 S CB 0.185 63.391 63.200 0.008 0.000 0.953 47 S HN 0.399 nan 8.310 nan 0.000 0.488 48 L N 3.125 124.320 121.223 -0.046 0.000 2.365 48 L HA 0.544 4.882 4.340 -0.004 0.000 0.267 48 L C 0.597 177.398 176.870 -0.115 0.000 1.033 48 L CA -0.882 53.922 54.840 -0.060 0.000 0.802 48 L CB 1.418 43.443 42.059 -0.058 0.000 1.267 48 L HN 0.546 nan 8.230 nan 0.000 0.457 49 S N -0.407 115.226 115.700 -0.112 0.000 2.439 49 S HA 0.143 4.610 4.470 -0.004 0.000 0.282 49 S C 0.496 174.908 174.600 -0.314 0.000 1.170 49 S CA -0.488 57.604 58.200 -0.180 0.000 1.054 49 S CB 0.649 63.770 63.200 -0.131 0.000 0.956 49 S HN 0.595 nan 8.310 nan 0.000 0.490 50 E N 3.157 123.081 120.200 -0.460 0.000 2.122 50 E HA -0.039 4.308 4.350 -0.004 0.000 0.190 50 E C 1.862 178.205 176.600 -0.428 0.000 0.977 50 E CA 0.567 56.581 56.400 -0.642 0.000 0.820 50 E CB -0.141 28.768 29.700 -1.318 0.000 0.770 50 E HN 0.701 nan 8.360 nan 0.000 0.462 51 Q N 1.152 120.792 119.800 -0.266 0.000 2.135 51 Q HA -0.229 4.109 4.340 -0.004 0.000 0.204 51 Q C 1.914 177.572 176.000 -0.570 0.000 0.981 51 Q CA 1.845 57.510 55.803 -0.229 0.000 0.856 51 Q CB -0.091 28.581 28.738 -0.109 0.000 0.902 51 Q HN 0.405 nan 8.270 nan 0.000 0.425 52 E N -0.631 119.054 120.200 -0.859 0.000 2.058 52 E HA -0.203 4.145 4.350 -0.004 0.000 0.194 52 E C 1.804 178.201 176.600 -0.340 0.000 0.997 52 E CA 1.366 57.281 56.400 -0.809 0.000 0.801 52 E CB -0.177 29.262 29.700 -0.435 0.000 0.746 52 E HN 0.458 nan 8.360 nan 0.000 0.450 53 L N 0.322 121.382 121.223 -0.272 0.000 2.017 53 L HA -0.166 4.172 4.340 -0.004 0.000 0.208 53 L C 2.608 179.449 176.870 -0.050 0.000 1.073 53 L CA 0.811 55.531 54.840 -0.200 0.000 0.745 53 L CB -0.524 41.423 42.059 -0.187 0.000 0.894 53 L HN 0.135 nan 8.230 nan 0.000 0.432 54 V N 0.090 119.950 119.914 -0.090 0.000 2.392 54 V HA -0.299 3.819 4.120 -0.004 0.000 0.249 54 V C 2.025 178.158 176.094 0.066 0.000 1.059 54 V CA 1.987 64.341 62.300 0.089 0.000 1.051 54 V CB -0.510 31.341 31.823 0.048 0.000 0.658 54 V HN 0.456 nan 8.190 nan 0.000 0.455 55 D N -1.120 119.266 120.400 -0.023 0.000 2.216 55 D HA -0.033 4.605 4.640 -0.004 0.000 0.208 55 D C 1.920 178.211 176.300 -0.013 0.000 0.960 55 D CA 1.415 55.427 54.000 0.020 0.000 0.861 55 D CB -0.120 40.742 40.800 0.104 0.000 0.985 55 D HN 0.501 nan 8.370 nan 0.000 0.493 56 c N 0.285 118.820 118.600 -0.109 0.000 2.791 56 c HA 0.127 4.695 4.570 -0.004 0.000 0.288 56 c C 1.006 174.836 174.090 -0.433 0.000 1.271 56 c CA -0.811 55.411 56.329 -0.179 0.000 1.726 56 c CB -0.040 42.434 42.510 -0.060 0.000 2.145 56 c HN 0.118 nan 8.230 nan 0.000 0.572 57 D N 1.877 121.924 120.400 -0.590 0.000 2.545 57 D HA 0.223 4.861 4.640 -0.004 0.000 0.227 57 D C 1.400 177.537 176.300 -0.271 0.000 1.150 57 D CA 0.299 53.955 54.000 -0.572 0.000 1.046 57 D CB 0.369 40.952 40.800 -0.363 0.000 1.098 57 D HN 0.460 nan 8.370 nan 0.000 0.502 58 K N 2.211 122.491 120.400 -0.199 0.000 2.160 58 K HA -0.233 4.085 4.320 -0.004 0.000 0.206 58 K C 2.144 178.622 176.600 -0.203 0.000 1.047 58 K CA 2.101 58.302 56.287 -0.142 0.000 0.930 58 K CB -1.108 31.342 32.500 -0.083 0.000 0.720 58 K HN 0.497 nan 8.250 nan 0.000 0.450 59 K N 1.178 121.412 120.400 -0.277 0.000 2.283 59 K HA -0.012 4.306 4.320 -0.004 0.000 0.202 59 K C 1.238 177.546 176.600 -0.488 0.000 1.048 59 K CA 1.037 57.077 56.287 -0.411 0.000 0.948 59 K CB -0.500 31.601 32.500 -0.666 0.000 0.742 59 K HN 0.635 nan 8.250 nan 0.000 0.458 60 N N -0.047 118.325 118.700 -0.548 0.000 2.491 60 N HA 0.236 4.974 4.740 -0.004 0.000 0.279 60 N C -0.589 174.435 175.510 -0.810 0.000 1.236 60 N CA -0.533 51.979 53.050 -0.897 0.000 0.982 60 N CB 0.828 38.544 38.487 -1.285 0.000 1.194 60 N HN 0.393 nan 8.380 nan 0.000 0.582 61 H N -0.044 118.818 119.070 -0.347 0.000 2.474 61 H HA 0.275 4.828 4.556 -0.005 0.000 0.250 61 H C 1.392 176.737 175.328 0.028 0.000 1.307 61 H CA -0.163 55.809 56.048 -0.128 0.000 1.058 61 H CB -0.334 29.362 29.762 -0.109 0.000 1.693 61 H HN 0.821 nan 8.280 nan 0.000 0.552 62 G N 0.626 109.555 108.800 0.215 0.000 2.698 62 G HA2 -0.426 3.532 3.960 -0.004 0.000 0.337 62 G HA3 -0.426 3.532 3.960 -0.004 0.000 0.337 62 G C 1.441 176.596 174.900 0.425 0.000 1.286 62 G CA 0.838 46.144 45.100 0.344 0.000 1.000 62 G HN 0.553 nan 8.290 nan 0.000 0.547 63 c N 1.319 120.078 118.600 0.265 0.000 2.539 63 c HA 0.335 4.903 4.570 -0.004 0.000 0.271 63 c C 2.458 176.675 174.090 0.213 0.000 1.412 63 c CA 0.747 57.219 56.329 0.238 0.000 1.729 63 c CB -1.582 41.013 42.510 0.142 0.000 1.739 63 c HN 0.416 nan 8.230 nan 0.000 0.570 64 L N 0.570 121.916 121.223 0.205 0.000 2.607 64 L HA 0.315 4.653 4.340 -0.004 0.000 0.228 64 L C 1.186 178.146 176.870 0.150 0.000 1.123 64 L CA 0.717 55.642 54.840 0.142 0.000 0.890 64 L CB -0.990 41.119 42.059 0.083 0.000 1.103 64 L HN 0.526 nan 8.230 nan 0.000 0.468 65 G N -0.447 108.478 108.800 0.209 0.000 2.423 65 G HA2 0.280 4.238 3.960 -0.004 0.000 0.684 65 G HA3 0.280 4.238 3.960 -0.004 0.000 0.684 65 G C -0.632 173.980 174.900 -0.481 0.000 1.309 65 G CA -0.533 44.609 45.100 0.070 0.000 0.950 65 G HN 0.409 nan 8.290 nan 0.000 0.587 66 G N -1.601 106.773 108.800 -0.711 0.000 2.349 66 G HA2 0.909 4.867 3.960 -0.004 0.000 0.294 66 G HA3 0.909 4.867 3.960 -0.004 0.000 0.294 66 G C -0.687 173.814 174.900 -0.665 0.000 1.380 66 G CA 0.876 45.301 45.100 -1.126 0.000 0.811 66 G HN 2.370 nan 8.290 nan 0.000 0.519 67 A N -0.878 121.568 122.820 -0.625 0.000 2.374 67 A HA 0.803 5.121 4.320 -0.004 0.000 0.317 67 A C 0.618 177.944 177.584 -0.430 0.000 1.094 67 A CA -0.728 50.941 52.037 -0.614 0.000 0.765 67 A CB 0.759 19.294 19.000 -0.775 0.000 1.268 67 A HN 0.744 nan 8.150 nan 0.000 0.438 68 F N 1.340 121.065 119.950 -0.375 0.000 2.065 68 F HA -0.231 4.294 4.527 -0.003 0.000 0.298 68 F C 2.369 177.801 175.800 -0.614 0.000 1.112 68 F CA 1.599 59.308 58.000 -0.486 0.000 1.212 68 F CB -0.414 38.290 39.000 -0.494 0.000 0.975 68 F HN 0.381 nan 8.300 nan 0.000 0.476 69 V N 0.315 119.918 119.914 -0.517 0.000 2.278 69 V HA -0.364 3.754 4.120 -0.004 0.000 0.251 69 V C 2.080 178.058 176.094 -0.193 0.000 1.062 69 V CA 1.984 63.947 62.300 -0.561 0.000 1.038 69 V CB -0.870 30.673 31.823 -0.467 0.000 0.646 69 V HN 0.332 nan 8.190 nan 0.000 0.447 70 F N -0.123 119.699 119.950 -0.213 0.000 2.234 70 F HA -0.106 4.421 4.527 -0.001 0.000 0.299 70 F C 2.449 178.209 175.800 -0.067 0.000 1.087 70 F CA 0.513 58.429 58.000 -0.140 0.000 1.340 70 F CB -0.342 38.524 39.000 -0.224 0.000 1.031 70 F HN 0.181 nan 8.300 nan 0.000 0.500 71 A N -0.014 122.858 122.820 0.086 0.000 1.854 71 A HA -0.187 4.131 4.320 -0.004 0.000 0.214 71 A C 1.838 179.491 177.584 0.114 0.000 1.192 71 A CA 1.183 53.307 52.037 0.144 0.000 0.611 71 A CB -1.339 17.745 19.000 0.139 0.000 0.832 71 A HN 0.418 nan 8.150 nan 0.000 0.442 72 Y N -0.817 119.468 120.300 -0.026 0.000 2.181 72 Y HA -0.264 4.283 4.550 -0.004 0.000 0.288 72 Y C 2.865 178.797 175.900 0.054 0.000 1.146 72 Y CA 1.368 59.427 58.100 -0.068 0.000 1.164 72 Y CB -0.088 38.149 38.460 -0.372 0.000 0.982 72 Y HN 0.359 nan 8.280 nan 0.000 0.515 73 Q N -0.155 119.785 119.800 0.234 0.000 2.084 73 Q HA -0.238 4.100 4.340 -0.004 0.000 0.202 73 Q C 1.993 178.108 176.000 0.191 0.000 0.978 73 Q CA 1.825 57.788 55.803 0.267 0.000 0.844 73 Q CB -0.766 28.140 28.738 0.279 0.000 0.898 73 Q HN 0.624 nan 8.270 nan 0.000 0.426 74 Y N 0.168 120.529 120.300 0.101 0.000 2.128 74 Y HA -0.210 4.337 4.550 -0.004 0.000 0.284 74 Y C 1.769 177.715 175.900 0.076 0.000 1.154 74 Y CA 1.902 60.043 58.100 0.068 0.000 1.149 74 Y CB -0.396 38.101 38.460 0.062 0.000 0.976 74 Y HN 0.152 nan 8.280 nan 0.000 0.505 75 I N -0.028 120.500 120.570 -0.071 0.000 2.194 75 I HA -0.365 3.803 4.170 -0.004 0.000 0.246 75 I C 2.371 178.411 176.117 -0.128 0.000 1.093 75 I CA 1.867 63.081 61.300 -0.143 0.000 1.355 75 I CB -0.477 37.571 38.000 0.080 0.000 1.046 75 I HN 0.289 nan 8.210 nan 0.000 0.413 76 I N 0.635 121.199 120.570 -0.011 0.000 2.163 76 I HA -0.277 3.891 4.170 -0.004 0.000 0.240 76 I C 2.242 178.331 176.117 -0.046 0.000 1.081 76 I CA 1.326 62.629 61.300 0.005 0.000 1.353 76 I CB -0.586 37.464 38.000 0.082 0.000 1.054 76 I HN 0.283 nan 8.210 nan 0.000 0.407 77 N N 0.948 119.615 118.700 -0.055 0.000 2.166 77 N HA -0.216 4.522 4.740 -0.004 0.000 0.186 77 N C 1.568 177.005 175.510 -0.122 0.000 1.019 77 N CA 1.166 54.179 53.050 -0.062 0.000 0.856 77 N CB -0.777 37.696 38.487 -0.024 0.000 0.993 77 N HN 0.419 nan 8.380 nan 0.000 0.426 78 N N 0.613 119.150 118.700 -0.271 0.000 2.512 78 N HA -0.108 4.629 4.740 -0.004 0.000 0.183 78 N C 0.801 176.214 175.510 -0.162 0.000 1.073 78 N CA 1.033 53.910 53.050 -0.288 0.000 0.911 78 N CB 0.181 38.279 38.487 -0.649 0.000 0.964 78 N HN 0.315 nan 8.380 nan 0.000 0.447 79 G N -0.674 108.049 108.800 -0.127 0.000 2.157 79 G HA2 -0.123 3.834 3.960 -0.004 0.000 0.248 79 G HA3 -0.123 3.834 3.960 -0.004 0.000 0.248 79 G C 0.346 175.210 174.900 -0.059 0.000 0.979 79 G CA 0.325 45.383 45.100 -0.070 0.000 0.650 79 G HN 0.881 nan 8.290 nan 0.000 0.529 80 G N -1.382 107.366 108.800 -0.087 0.000 2.359 80 G HA2 0.480 4.438 3.960 -0.004 0.000 0.314 80 G HA3 0.480 4.438 3.960 -0.004 0.000 0.314 80 G C -1.160 173.714 174.900 -0.043 0.000 1.364 80 G CA -0.122 44.949 45.100 -0.048 0.000 0.978 80 G HN 1.331 nan 8.290 nan 0.000 0.615 81 I N -0.051 120.518 120.570 -0.002 0.000 2.785 81 I HA 0.561 4.729 4.170 -0.004 0.000 0.302 81 I C -0.817 175.324 176.117 0.040 0.000 1.069 81 I CA -0.973 60.344 61.300 0.029 0.000 1.045 81 I CB 2.018 40.033 38.000 0.025 0.000 1.236 81 I HN 0.630 nan 8.210 nan 0.000 0.429 82 D N 2.772 123.214 120.400 0.070 0.000 2.423 82 D HA 0.284 4.922 4.640 -0.004 0.000 0.255 82 D C -0.455 175.879 176.300 0.057 0.000 1.174 82 D CA 0.048 54.099 54.000 0.085 0.000 1.008 82 D CB 1.603 42.503 40.800 0.167 0.000 1.101 82 D HN 0.612 nan 8.370 nan 0.000 0.516 83 T N -1.243 113.348 114.554 0.063 0.000 2.874 83 T HA 0.141 4.489 4.350 -0.004 0.000 0.281 83 T C 1.053 175.786 174.700 0.056 0.000 0.994 83 T CA -0.403 61.722 62.100 0.042 0.000 1.015 83 T CB 1.358 70.250 68.868 0.040 0.000 1.028 83 T HN 0.266 nan 8.240 nan 0.000 0.523 84 Q N 1.216 121.034 119.800 0.028 0.000 2.096 84 Q HA -0.032 4.306 4.340 -0.004 0.000 0.204 84 Q C 2.359 178.404 176.000 0.076 0.000 0.982 84 Q CA 2.230 58.054 55.803 0.036 0.000 0.850 84 Q CB -1.028 27.720 28.738 0.015 0.000 0.901 84 Q HN 0.931 nan 8.270 nan 0.000 0.422 85 A N 0.442 123.300 122.820 0.064 0.000 1.902 85 A HA -0.196 4.121 4.320 -0.004 0.000 0.217 85 A C 1.840 179.467 177.584 0.072 0.000 1.181 85 A CA 1.744 53.819 52.037 0.063 0.000 0.623 85 A CB -0.640 18.388 19.000 0.047 0.000 0.818 85 A HN 0.482 nan 8.150 nan 0.000 0.443 86 N N -2.302 116.446 118.700 0.081 0.000 2.354 86 N HA -0.020 4.717 4.740 -0.004 0.000 0.179 86 N C -0.139 175.440 175.510 0.115 0.000 1.021 86 N CA 0.796 53.891 53.050 0.076 0.000 0.887 86 N CB -0.044 38.484 38.487 0.069 0.000 0.974 86 N HN 0.676 nan 8.380 nan 0.000 0.437 87 Y N 1.707 122.019 120.300 0.021 0.000 2.535 87 Y HA 0.236 4.783 4.550 -0.004 0.000 0.351 87 Y C -2.470 173.451 175.900 0.034 0.000 1.050 87 Y CA -2.220 55.895 58.100 0.025 0.000 1.168 87 Y CB 1.348 39.823 38.460 0.024 0.000 1.116 87 Y HN -0.074 nan 8.280 nan 0.000 0.654 88 P HA -0.121 nan 4.420 nan 0.000 0.268 88 P C -0.905 176.531 177.300 0.227 0.000 1.208 88 P CA 0.299 63.519 63.100 0.201 0.000 0.777 88 P CB 1.120 32.904 31.700 0.141 0.000 0.875 89 Y N 2.778 123.114 120.300 0.061 0.000 2.377 89 Y HA 0.090 4.637 4.550 -0.004 0.000 0.330 89 Y C 1.392 177.339 175.900 0.078 0.000 1.108 89 Y CA 0.378 58.510 58.100 0.053 0.000 1.308 89 Y CB 0.769 39.278 38.460 0.082 0.000 1.216 89 Y HN 0.254 nan 8.280 nan 0.000 0.518 90 K N 4.259 124.366 120.400 -0.488 0.000 2.412 90 K HA 0.327 4.645 4.320 -0.004 0.000 0.202 90 K C 0.736 177.014 176.600 -0.536 0.000 1.102 90 K CA 0.517 56.588 56.287 -0.359 0.000 1.027 90 K CB 0.521 32.922 32.500 -0.165 0.000 0.931 90 K HN 0.782 nan 8.250 nan 0.000 0.557 91 A N 1.156 123.285 122.820 -1.152 0.000 2.887 91 A HA -0.156 4.162 4.320 -0.004 0.000 0.257 91 A C 0.093 177.531 177.584 -0.243 0.000 1.372 91 A CA 1.041 52.681 52.037 -0.661 0.000 0.879 91 A CB -1.920 16.928 19.000 -0.254 0.000 1.082 91 A HN 0.173 nan 8.150 nan 0.000 0.703 92 V N -0.611 119.170 119.914 -0.222 0.000 2.891 92 V HA 0.557 4.675 4.120 -0.004 0.000 0.304 92 V C -0.169 175.898 176.094 -0.045 0.000 1.171 92 V CA 0.156 62.408 62.300 -0.081 0.000 0.943 92 V CB 1.835 33.620 31.823 -0.063 0.000 1.037 92 V HN 0.859 nan 8.190 nan 0.000 0.427 93 Q N 3.114 122.920 119.800 0.010 0.000 2.332 93 Q HA 0.618 4.956 4.340 -0.004 0.000 0.263 93 Q C -0.025 175.992 176.000 0.030 0.000 0.979 93 Q CA 0.631 56.455 55.803 0.035 0.000 0.885 93 Q CB 1.351 30.126 28.738 0.062 0.000 1.218 93 Q HN 1.084 nan 8.270 nan 0.000 0.405 94 G N 3.371 112.200 108.800 0.047 0.000 2.766 94 G HA2 0.515 4.473 3.960 -0.004 0.000 0.288 94 G HA3 0.515 4.473 3.960 -0.004 0.000 0.288 94 G C -2.874 172.065 174.900 0.065 0.000 1.408 94 G CA -1.413 43.716 45.100 0.049 0.000 0.852 94 G HN 0.515 nan 8.290 nan 0.000 0.487 95 P HA 0.150 nan 4.420 nan 0.000 0.264 95 P C 0.262 177.616 177.300 0.089 0.000 1.183 95 P CA -0.168 62.964 63.100 0.053 0.000 0.763 95 P CB 0.522 32.240 31.700 0.030 0.000 0.807 96 c N 5.359 124.015 118.600 0.093 0.000 2.624 96 c HA 0.093 4.661 4.570 -0.004 0.000 0.397 96 c C 0.425 174.587 174.090 0.119 0.000 1.331 96 c CA 0.024 56.440 56.329 0.145 0.000 1.716 96 c CB -1.650 40.925 42.510 0.110 0.000 2.452 96 c HN 0.518 nan 8.230 nan 0.000 0.586 97 Q N 3.642 123.521 119.800 0.132 0.000 2.212 97 Q HA 0.577 4.915 4.340 -0.004 0.000 0.238 97 Q C 0.261 176.285 176.000 0.040 0.000 0.955 97 Q CA -0.436 55.348 55.803 -0.031 0.000 0.906 97 Q CB 1.400 29.927 28.738 -0.353 0.000 1.215 97 Q HN 0.935 nan 8.270 nan 0.000 0.478 98 A N 0.666 123.483 122.820 -0.005 0.000 2.407 98 A HA 0.616 4.934 4.320 -0.004 0.000 0.248 98 A C -0.649 176.952 177.584 0.029 0.000 1.082 98 A CA 0.183 52.239 52.037 0.031 0.000 0.785 98 A CB 0.284 19.289 19.000 0.008 0.000 1.020 98 A HN 0.683 nan 8.150 nan 0.000 0.489 99 A N 1.281 124.151 122.820 0.083 0.000 2.556 99 A HA 0.715 5.033 4.320 -0.004 0.000 0.294 99 A C -0.019 177.611 177.584 0.077 0.000 1.091 99 A CA -0.463 51.636 52.037 0.104 0.000 0.704 99 A CB 0.916 20.063 19.000 0.245 0.000 1.300 99 A HN 0.966 nan 8.150 nan 0.000 0.406 100 S N 0.427 116.167 115.700 0.067 0.000 2.580 100 S HA 0.303 4.771 4.470 -0.004 0.000 0.274 100 S C -0.133 174.495 174.600 0.047 0.000 1.329 100 S CA -0.289 57.938 58.200 0.045 0.000 1.036 100 S CB 0.591 63.812 63.200 0.036 0.000 0.919 100 S HN 0.476 nan 8.310 nan 0.000 0.515 101 K N 2.300 122.717 120.400 0.028 0.000 2.291 101 K HA 0.254 4.572 4.320 -0.004 0.000 0.242 101 K C 0.365 176.974 176.600 0.015 0.000 1.098 101 K CA -0.207 56.090 56.287 0.017 0.000 1.036 101 K CB 0.392 32.893 32.500 0.003 0.000 1.655 101 K HN 0.283 nan 8.250 nan 0.000 0.432 102 V N 0.754 120.681 119.914 0.021 0.000 2.346 102 V HA -0.073 4.045 4.120 -0.004 0.000 0.244 102 V C 0.919 177.020 176.094 0.011 0.000 1.037 102 V CA 0.863 63.173 62.300 0.017 0.000 1.029 102 V CB 0.082 31.918 31.823 0.022 0.000 0.663 102 V HN 0.298 nan 8.190 nan 0.000 0.454 103 V N 0.721 120.641 119.914 0.010 0.000 2.628 103 V HA 0.692 4.810 4.120 -0.004 0.000 0.306 103 V C -0.345 175.751 176.094 0.004 0.000 1.045 103 V CA -0.185 62.119 62.300 0.006 0.000 0.905 103 V CB 1.866 33.692 31.823 0.006 0.000 0.997 103 V HN 0.512 nan 8.190 nan 0.000 0.436 104 S N 4.367 120.069 115.700 0.003 0.000 2.569 104 S HA 0.879 5.347 4.470 -0.004 0.000 0.280 104 S C -0.851 173.753 174.600 0.007 0.000 1.111 104 S CA -0.805 57.396 58.200 0.002 0.000 0.887 104 S CB 2.153 65.350 63.200 -0.005 0.000 1.095 104 S HN 0.830 nan 8.310 nan 0.000 0.476 105 I N -1.453 119.125 120.570 0.013 0.000 3.002 105 I HA 0.629 4.797 4.170 -0.004 0.000 0.310 105 I C -0.610 175.513 176.117 0.010 0.000 1.087 105 I CA -1.075 60.233 61.300 0.014 0.000 1.017 105 I CB 1.860 39.877 38.000 0.028 0.000 1.226 105 I HN 0.465 nan 8.210 nan 0.000 0.443 106 D N 1.766 122.166 120.400 -0.000 0.000 2.338 106 D HA 0.315 4.953 4.640 -0.004 0.000 0.208 106 D C 0.738 177.027 176.300 -0.018 0.000 0.997 106 D CA 0.793 54.788 54.000 -0.009 0.000 0.880 106 D CB 1.259 42.050 40.800 -0.015 0.000 0.980 106 D HN 0.873 nan 8.370 nan 0.000 0.509 107 G N -0.378 108.408 108.800 -0.023 0.000 2.428 107 G HA2 0.436 4.394 3.960 -0.004 0.000 0.305 107 G HA3 0.436 4.394 3.960 -0.004 0.000 0.305 107 G C -2.094 172.768 174.900 -0.063 0.000 1.260 107 G CA -0.694 44.367 45.100 -0.066 0.000 0.853 107 G HN 0.102 nan 8.290 nan 0.000 0.480 108 Y N -1.340 118.841 120.300 -0.198 0.000 2.581 108 Y HA 0.820 5.368 4.550 -0.004 0.000 0.337 108 Y C -1.412 174.328 175.900 -0.267 0.000 1.108 108 Y CA -1.632 56.258 58.100 -0.350 0.000 1.033 108 Y CB 1.269 39.398 38.460 -0.550 0.000 1.318 108 Y HN 0.485 nan 8.280 nan 0.000 0.459 109 N N 0.310 118.816 118.700 -0.322 0.000 2.238 109 N HA 0.655 5.392 4.740 -0.004 0.000 0.302 109 N C -0.653 174.644 175.510 -0.355 0.000 1.072 109 N CA -0.395 52.406 53.050 -0.416 0.000 0.792 109 N CB 2.350 40.447 38.487 -0.650 0.000 1.425 109 N HN 1.103 nan 8.380 nan 0.000 0.478 110 G N -0.137 108.552 108.800 -0.185 0.000 2.389 110 G HA2 0.509 4.467 3.960 -0.004 0.000 0.317 110 G HA3 0.509 4.467 3.960 -0.004 0.000 0.317 110 G C -0.572 174.160 174.900 -0.281 0.000 1.137 110 G CA -0.312 44.547 45.100 -0.401 0.000 0.870 110 G HN 0.358 nan 8.290 nan 0.000 0.496 111 V N 2.841 122.628 119.914 -0.211 0.000 2.617 111 V HA 0.285 4.403 4.120 -0.004 0.000 0.298 111 V C -1.831 174.224 176.094 -0.066 0.000 1.048 111 V CA -1.438 60.838 62.300 -0.040 0.000 0.964 111 V CB 1.830 33.691 31.823 0.063 0.000 1.004 111 V HN 0.577 nan 8.190 nan 0.000 0.466 112 P HA 0.053 nan 4.420 nan 0.000 0.262 112 P C -0.611 176.723 177.300 0.057 0.000 1.182 112 P CA 0.057 63.079 63.100 -0.130 0.000 0.761 112 P CB 0.067 31.728 31.700 -0.065 0.000 0.795 113 F N 2.214 122.138 119.950 -0.043 0.000 2.506 113 F HA 0.050 4.575 4.527 -0.004 0.000 0.351 113 F C 1.151 176.948 175.800 -0.005 0.000 1.136 113 F CA -1.464 56.518 58.000 -0.030 0.000 1.298 113 F CB -0.884 38.101 39.000 -0.025 0.000 1.145 113 F HN 0.437 nan 8.300 nan 0.000 0.593 114 c N 2.783 121.505 118.600 0.204 0.000 3.899 114 c HA -0.249 4.318 4.570 -0.004 0.000 0.297 114 c C 0.329 174.486 174.090 0.111 0.000 1.371 114 c CA 0.168 56.572 56.329 0.125 0.000 2.088 114 c CB -2.475 40.100 42.510 0.108 0.000 1.346 114 c HN 0.749 nan 8.230 nan 0.000 0.658 115 N N -0.027 118.741 118.700 0.113 0.000 2.675 115 N HA 0.153 4.891 4.740 -0.004 0.000 0.254 115 N C 0.783 176.365 175.510 0.119 0.000 1.224 115 N CA -0.404 52.703 53.050 0.095 0.000 0.777 115 N CB 0.794 39.324 38.487 0.071 0.000 1.256 115 N HN 0.597 nan 8.380 nan 0.000 0.531 119 L N 0.134 121.418 121.223 0.102 0.000 2.056 119 L HA -0.091 4.247 4.340 -0.004 0.000 0.207 119 L C 2.250 179.199 176.870 0.130 0.000 1.078 119 L CA 2.507 57.384 54.840 0.061 0.000 0.749 119 L CB -0.533 41.500 42.059 -0.043 0.000 0.901 119 L HN 0.453 nan 8.230 nan 0.000 0.433 120 K N -0.877 119.674 120.400 0.251 0.000 2.063 120 K HA -0.275 4.043 4.320 -0.004 0.000 0.208 120 K C 2.227 178.913 176.600 0.143 0.000 1.048 120 K CA 1.924 58.309 56.287 0.163 0.000 0.928 120 K CB -0.207 32.212 32.500 -0.135 0.000 0.713 120 K HN 0.544 nan 8.250 nan 0.000 0.442 121 Q N -0.171 119.689 119.800 0.100 0.000 2.084 121 Q HA -0.166 4.172 4.340 -0.004 0.000 0.202 121 Q C 1.884 177.934 176.000 0.083 0.000 0.978 121 Q CA 1.575 57.434 55.803 0.094 0.000 0.844 121 Q CB -0.157 28.617 28.738 0.060 0.000 0.898 121 Q HN 0.449 nan 8.270 nan 0.000 0.426 122 A N -0.195 122.657 122.820 0.053 0.000 1.873 122 A HA -0.123 4.195 4.320 -0.004 0.000 0.215 122 A C 2.184 179.755 177.584 -0.022 0.000 1.186 122 A CA 1.467 53.459 52.037 -0.075 0.000 0.616 122 A CB -0.724 18.267 19.000 -0.015 0.000 0.823 122 A HN 0.304 nan 8.150 nan 0.000 0.442 123 V N -0.024 119.979 119.914 0.148 0.000 2.490 123 V HA -0.235 3.883 4.120 -0.004 0.000 0.250 123 V C 2.957 179.332 176.094 0.469 0.000 1.061 123 V CA 1.740 64.220 62.300 0.300 0.000 1.064 123 V CB -1.124 30.973 31.823 0.455 0.000 0.670 123 V HN 0.607 nan 8.190 nan 0.000 0.461 124 A N -0.594 122.487 122.820 0.435 0.000 2.070 124 A HA -0.101 4.217 4.320 -0.004 0.000 0.220 124 A C 2.294 180.109 177.584 0.386 0.000 1.159 124 A CA 1.801 54.066 52.037 0.380 0.000 0.656 124 A CB -0.323 18.862 19.000 0.308 0.000 0.800 124 A HN 0.378 nan 8.150 nan 0.000 0.453 125 V N -0.298 119.762 119.914 0.245 0.000 2.685 125 V HA 0.061 4.179 4.120 -0.004 0.000 0.244 125 V C 0.659 176.755 176.094 0.003 0.000 1.054 125 V CA 1.370 63.750 62.300 0.133 0.000 1.076 125 V CB -0.298 31.477 31.823 -0.081 0.000 0.725 125 V HN 0.875 nan 8.190 nan 0.000 0.467 126 Q N -1.309 118.395 119.800 -0.159 0.000 2.721 126 Q HA 0.300 4.638 4.340 -0.004 0.000 0.282 126 Q C -3.414 172.346 176.000 -0.401 0.000 0.932 126 Q CA -1.752 53.688 55.803 -0.604 0.000 0.816 126 Q CB 1.133 29.569 28.738 -0.504 0.000 1.506 126 Q HN 0.066 nan 8.270 nan 0.000 0.399 127 P HA 0.164 nan 4.420 nan 0.000 0.265 127 P C -0.812 176.445 177.300 -0.072 0.000 1.187 127 P CA 0.594 63.592 63.100 -0.170 0.000 0.766 127 P CB 0.602 32.205 31.700 -0.160 0.000 0.820 128 S N 0.766 116.462 115.700 -0.005 0.000 2.542 128 S HA 0.487 4.955 4.470 -0.004 0.000 0.293 128 S C -0.340 174.238 174.600 -0.036 0.000 1.089 128 S CA -0.573 57.650 58.200 0.037 0.000 0.961 128 S CB 1.634 64.880 63.200 0.077 0.000 1.062 128 S HN 0.367 nan 8.310 nan 0.000 0.483 129 T N 1.886 116.396 114.554 -0.073 0.000 2.909 129 T HA 0.673 5.021 4.350 -0.004 0.000 0.289 129 T C -0.496 174.044 174.700 -0.267 0.000 1.005 129 T CA -0.391 61.529 62.100 -0.300 0.000 1.084 129 T CB 0.132 68.600 68.868 -0.667 0.000 0.975 129 T HN 0.653 nan 8.240 nan 0.000 0.509 130 V N 1.057 120.834 119.914 -0.228 0.000 3.147 130 V HA 0.983 5.101 4.120 -0.004 0.000 0.306 130 V C -0.600 175.576 176.094 0.135 0.000 1.209 130 V CA -1.345 60.940 62.300 -0.025 0.000 1.023 130 V CB 1.359 33.125 31.823 -0.096 0.000 1.059 130 V HN 1.107 nan 8.190 nan 0.000 0.435 131 A N 3.275 126.215 122.820 0.201 0.000 2.340 131 A HA 1.013 5.331 4.320 -0.004 0.000 0.331 131 A C -0.405 177.175 177.584 -0.007 0.000 1.140 131 A CA -0.577 51.534 52.037 0.124 0.000 0.801 131 A CB 1.103 20.141 19.000 0.063 0.000 1.234 131 A HN 1.902 nan 8.150 nan 0.000 0.469 132 I N -1.823 118.715 120.570 -0.054 0.000 3.264 132 I HA 0.590 4.758 4.170 -0.004 0.000 0.315 132 I C -1.311 174.742 176.117 -0.107 0.000 1.154 132 I CA -0.965 60.282 61.300 -0.088 0.000 0.962 132 I CB 2.246 40.160 38.000 -0.143 0.000 1.265 132 I HN 0.432 nan 8.210 nan 0.000 0.463 133 D N 2.495 122.821 120.400 -0.124 0.000 2.396 133 D HA 0.529 5.167 4.640 -0.004 0.000 0.225 133 D C 0.176 176.325 176.300 -0.251 0.000 1.121 133 D CA -0.255 53.678 54.000 -0.113 0.000 0.853 133 D CB 1.752 42.524 40.800 -0.046 0.000 1.043 133 D HN 0.735 nan 8.370 nan 0.000 0.500 134 A N 2.830 125.479 122.820 -0.285 0.000 2.500 134 A HA 0.090 4.408 4.320 -0.004 0.000 0.267 134 A C 1.680 179.220 177.584 -0.073 0.000 1.290 134 A CA 0.146 51.889 52.037 -0.490 0.000 0.928 134 A CB -0.164 18.533 19.000 -0.506 0.000 1.066 134 A HN 0.484 nan 8.150 nan 0.000 0.516 135 S N 0.308 115.998 115.700 -0.017 0.000 2.453 135 S HA -0.037 4.431 4.470 -0.004 0.000 0.231 135 S C 1.256 175.922 174.600 0.109 0.000 1.005 135 S CA 0.583 58.813 58.200 0.050 0.000 0.949 135 S CB -0.772 62.446 63.200 0.030 0.000 0.774 135 S HN 0.891 nan 8.310 nan 0.000 0.510 136 S N 1.024 116.817 115.700 0.154 0.000 2.572 136 S HA 0.627 5.094 4.470 -0.004 0.000 0.279 136 S C 1.263 176.017 174.600 0.257 0.000 1.341 136 S CA -0.309 58.017 58.200 0.210 0.000 1.043 136 S CB 1.116 64.482 63.200 0.278 0.000 0.887 136 S HN 0.532 nan 8.310 nan 0.000 0.516 137 A N 2.185 125.132 122.820 0.212 0.000 1.969 137 A HA -0.054 4.264 4.320 -0.004 0.000 0.218 137 A C 2.171 179.909 177.584 0.256 0.000 1.169 137 A CA 1.414 53.571 52.037 0.200 0.000 0.635 137 A CB -0.932 18.153 19.000 0.142 0.000 0.810 137 A HN 0.859 nan 8.150 nan 0.000 0.445 138 Q N -1.295 118.690 119.800 0.309 0.000 2.170 138 Q HA -0.078 4.259 4.340 -0.004 0.000 0.203 138 Q C 1.698 177.928 176.000 0.383 0.000 0.976 138 Q CA 1.594 57.626 55.803 0.382 0.000 0.858 138 Q CB -0.601 28.430 28.738 0.488 0.000 0.907 138 Q HN 0.749 nan 8.270 nan 0.000 0.433 139 F N 1.142 121.213 119.950 0.200 0.000 2.163 139 F HA -0.107 4.418 4.527 -0.003 0.000 0.297 139 F C 1.893 177.900 175.800 0.346 0.000 1.094 139 F CA 1.262 59.229 58.000 -0.056 0.000 1.290 139 F CB 0.031 38.995 39.000 -0.061 0.000 1.017 139 F HN 0.012 nan 8.300 nan 0.000 0.483 140 Q N -0.529 119.605 119.800 0.557 0.000 2.226 140 Q HA -0.161 4.177 4.340 -0.004 0.000 0.204 140 Q C 1.198 177.511 176.000 0.521 0.000 0.975 140 Q CA 1.092 57.230 55.803 0.557 0.000 0.866 140 Q CB -0.182 28.740 28.738 0.307 0.000 0.915 140 Q HN 0.494 nan 8.270 nan 0.000 0.440 141 Q N -0.396 119.601 119.800 0.328 0.000 2.198 141 Q HA 0.060 4.398 4.340 -0.004 0.000 0.209 141 Q C -0.455 175.582 176.000 0.061 0.000 0.848 141 Q CA -0.245 55.675 55.803 0.195 0.000 0.974 141 Q CB -0.006 28.811 28.738 0.131 0.000 1.115 141 Q HN 0.328 nan 8.270 nan 0.000 0.494 142 Y N 0.851 121.072 120.300 -0.132 0.000 2.712 142 Y HA -0.106 4.442 4.550 -0.003 0.000 0.333 142 Y C 0.856 176.425 175.900 -0.552 0.000 1.225 142 Y CA 0.938 58.809 58.100 -0.381 0.000 1.499 142 Y CB 0.699 38.750 38.460 -0.682 0.000 1.288 142 Y HN -0.111 nan 8.280 nan 0.000 0.575 143 S N 1.964 117.005 115.700 -1.099 0.000 2.807 143 S HA 0.194 4.661 4.470 -0.004 0.000 0.247 143 S C -0.445 173.499 174.600 -1.094 0.000 1.078 143 S CA 0.339 57.992 58.200 -0.913 0.000 0.867 143 S CB 0.047 62.979 63.200 -0.447 0.000 0.797 143 S HN 0.807 nan 8.310 nan 0.000 0.515 144 S N -0.720 114.339 115.700 -1.068 0.000 2.611 144 S HA 0.705 5.173 4.470 -0.004 0.000 0.268 144 S C -0.194 174.252 174.600 -0.257 0.000 1.156 144 S CA -0.179 57.650 58.200 -0.618 0.000 0.817 144 S CB 0.991 64.001 63.200 -0.316 0.000 1.122 144 S HN 1.332 nan 8.310 nan 0.000 0.466 145 G N 0.208 108.979 108.800 -0.049 0.000 2.685 145 G HA2 0.003 3.961 3.960 -0.004 0.000 0.387 145 G HA3 0.003 3.961 3.960 -0.004 0.000 0.387 145 G C -0.928 174.052 174.900 0.134 0.000 1.324 145 G CA -0.506 44.616 45.100 0.037 0.000 0.878 145 G HN 1.316 nan 8.290 nan 0.000 0.527 146 I N 0.856 121.463 120.570 0.061 0.000 2.308 146 I HA 0.305 4.473 4.170 -0.004 0.000 0.293 146 I C 0.553 176.764 176.117 0.157 0.000 1.078 146 I CA -0.369 60.954 61.300 0.039 0.000 1.292 146 I CB 0.551 38.550 38.000 -0.000 0.000 1.423 146 I HN 0.446 nan 8.210 nan 0.000 0.493 147 F N 6.619 126.585 119.950 0.027 0.000 2.538 147 F HA 0.079 4.604 4.527 -0.004 0.000 0.371 147 F C 1.183 177.025 175.800 0.071 0.000 1.087 147 F CA -0.022 58.000 58.000 0.038 0.000 1.250 147 F CB 0.832 39.746 39.000 -0.144 0.000 1.110 147 F HN 0.507 nan 8.300 nan 0.000 0.570 148 S N 3.532 118.880 115.700 -0.587 0.000 2.952 148 S HA 0.608 5.076 4.470 -0.004 0.000 0.251 148 S C 0.286 174.543 174.600 -0.572 0.000 1.021 148 S CA -0.104 57.856 58.200 -0.400 0.000 1.067 148 S CB -0.411 62.686 63.200 -0.172 0.000 1.002 148 S HN 1.633 nan 8.310 nan 0.000 0.574 149 G N 2.275 110.295 108.800 -1.300 0.000 2.549 149 G HA2 0.025 3.983 3.960 -0.004 0.000 0.404 149 G HA3 0.025 3.983 3.960 -0.004 0.000 0.404 149 G C -3.228 171.436 174.900 -0.393 0.000 1.292 149 G CA -0.542 44.154 45.100 -0.673 0.000 0.935 149 G HN 0.411 nan 8.290 nan 0.000 0.512 150 P HA 0.620 nan 4.420 nan 0.000 0.276 150 P C 0.089 177.504 177.300 0.192 0.000 1.244 150 P CA 0.481 63.611 63.100 0.049 0.000 0.801 150 P CB 1.209 32.947 31.700 0.064 0.000 1.006 151 c N -1.935 116.756 118.600 0.152 0.000 3.289 151 c HA 0.742 5.310 4.570 -0.004 0.000 0.354 151 c C 0.386 174.535 174.090 0.099 0.000 1.201 151 c CA -0.509 55.922 56.329 0.171 0.000 1.199 151 c CB 1.172 43.842 42.510 0.267 0.000 1.511 151 c HN 0.733 nan 8.230 nan 0.000 0.506 152 G N 0.591 109.432 108.800 0.069 0.000 2.543 152 G HA2 0.636 4.594 3.960 -0.004 0.000 0.267 152 G HA3 0.636 4.594 3.960 -0.004 0.000 0.267 152 G C 0.595 175.513 174.900 0.029 0.000 1.406 152 G CA 0.329 45.455 45.100 0.043 0.000 1.048 152 G HN 1.781 nan 8.290 nan 0.000 0.548 153 T N -2.466 112.096 114.554 0.014 0.000 3.228 153 T HA 0.344 4.692 4.350 -0.004 0.000 0.278 153 T C 0.335 175.024 174.700 -0.018 0.000 1.014 153 T CA -0.311 61.789 62.100 0.000 0.000 0.904 153 T CB -0.012 68.857 68.868 0.003 0.000 1.110 153 T HN 0.238 nan 8.240 nan 0.000 0.541 154 K N 2.322 122.712 120.400 -0.016 0.000 2.292 154 K HA 0.361 4.678 4.320 -0.004 0.000 0.290 154 K C -0.230 176.348 176.600 -0.037 0.000 1.083 154 K CA -0.358 55.914 56.287 -0.025 0.000 0.918 154 K CB 0.643 33.134 32.500 -0.015 0.000 1.089 154 K HN 0.417 nan 8.250 nan 0.000 0.473 155 L N 4.151 125.342 121.223 -0.053 0.000 2.462 155 L HA 0.002 4.340 4.340 -0.004 0.000 0.272 155 L C 0.756 177.594 176.870 -0.054 0.000 1.166 155 L CA 0.140 54.942 54.840 -0.063 0.000 0.880 155 L CB -0.117 41.886 42.059 -0.093 0.000 1.142 155 L HN 0.793 nan 8.230 nan 0.000 0.473 156 N N -0.136 118.547 118.700 -0.028 0.000 1.938 156 N HA 0.062 4.800 4.740 -0.004 0.000 0.225 156 N C -0.347 175.219 175.510 0.092 0.000 1.400 156 N CA -0.488 52.566 53.050 0.006 0.000 0.772 156 N CB 0.287 38.776 38.487 0.004 0.000 1.124 156 N HN 0.594 nan 8.380 nan 0.000 0.513 157 H N -0.330 118.702 119.070 -0.064 0.000 2.974 157 H HA 0.723 5.277 4.556 -0.004 0.000 0.366 157 H C -1.019 174.303 175.328 -0.010 0.000 1.155 157 H CA -0.697 55.326 56.048 -0.042 0.000 1.186 157 H CB 1.832 31.532 29.762 -0.103 0.000 1.799 157 H HN 0.229 nan 8.280 nan 0.000 0.541 158 G N 2.831 111.425 108.800 -0.343 0.000 2.372 158 G HA2 0.580 4.537 3.960 -0.004 0.000 0.323 158 G HA3 0.580 4.537 3.960 -0.004 0.000 0.323 158 G C -0.797 173.829 174.900 -0.458 0.000 1.152 158 G CA -0.043 44.986 45.100 -0.118 0.000 0.906 158 G HN 0.740 nan 8.290 nan 0.000 0.460 159 V N -0.597 119.140 119.914 -0.295 0.000 3.105 159 V HA 0.920 5.038 4.120 -0.004 0.000 0.311 159 V C -0.279 175.704 176.094 -0.184 0.000 1.287 159 V CA -1.018 61.107 62.300 -0.291 0.000 1.066 159 V CB 1.545 33.207 31.823 -0.270 0.000 1.105 159 V HN 0.645 nan 8.190 nan 0.000 0.462 160 T N 1.515 115.995 114.554 -0.124 0.000 2.861 160 T HA 0.668 5.016 4.350 -0.004 0.000 0.287 160 T C -0.496 174.211 174.700 0.012 0.000 1.003 160 T CA -0.137 61.920 62.100 -0.072 0.000 0.977 160 T CB 1.298 70.138 68.868 -0.046 0.000 0.996 160 T HN 0.651 nan 8.240 nan 0.000 0.448 161 I N 3.561 124.136 120.570 0.008 0.000 2.312 161 I HA 0.197 4.365 4.170 -0.004 0.000 0.291 161 I C 1.245 177.469 176.117 0.177 0.000 1.031 161 I CA -0.427 60.926 61.300 0.088 0.000 1.293 161 I CB 1.301 39.278 38.000 -0.039 0.000 1.403 161 I HN 0.524 nan 8.210 nan 0.000 0.484 162 V N 2.655 122.730 119.914 0.268 0.000 3.483 162 V HA 0.676 4.794 4.120 -0.004 0.000 0.301 162 V C 0.553 176.880 176.094 0.388 0.000 1.389 162 V CA 0.294 62.792 62.300 0.330 0.000 1.101 162 V CB -0.327 31.688 31.823 0.319 0.000 0.971 162 V HN 0.876 nan 8.190 nan 0.000 0.434 163 G N -0.101 108.910 108.800 0.351 0.000 2.320 163 G HA2 0.548 4.506 3.960 -0.004 0.000 0.296 163 G HA3 0.548 4.506 3.960 -0.004 0.000 0.296 163 G C -1.602 173.515 174.900 0.361 0.000 1.306 163 G CA -0.062 45.162 45.100 0.206 0.000 0.836 163 G HN 1.185 nan 8.290 nan 0.000 0.517 164 Y N -2.584 117.810 120.300 0.158 0.000 2.702 164 Y HA 0.827 5.375 4.550 -0.004 0.000 0.336 164 Y C -0.927 174.846 175.900 -0.211 0.000 1.203 164 Y CA -1.252 56.870 58.100 0.037 0.000 1.072 164 Y CB 0.795 39.298 38.460 0.071 0.000 1.327 164 Y HN 0.698 nan 8.280 nan 0.000 0.456 165 Q N 0.241 119.914 119.800 -0.212 0.000 2.873 165 Q HA 0.709 5.047 4.340 -0.004 0.000 0.297 165 Q C 0.638 176.462 176.000 -0.293 0.000 1.064 165 Q CA -0.446 55.130 55.803 -0.378 0.000 0.816 165 Q CB 2.409 30.595 28.738 -0.921 0.000 1.481 165 Q HN 1.023 nan 8.270 nan 0.000 0.488 166 A N 0.598 123.265 122.820 -0.256 0.000 1.933 166 A HA -0.153 4.164 4.320 -0.004 0.000 0.218 166 A C 1.190 178.609 177.584 -0.275 0.000 1.175 166 A CA 1.661 53.566 52.037 -0.221 0.000 0.628 166 A CB -0.211 18.704 19.000 -0.141 0.000 0.814 166 A HN 0.599 nan 8.150 nan 0.000 0.444 167 N N -1.702 116.825 118.700 -0.290 0.000 2.325 167 N HA 0.157 4.895 4.740 -0.004 0.000 0.182 167 N C -0.390 175.063 175.510 -0.094 0.000 1.088 167 N CA 0.715 53.673 53.050 -0.155 0.000 0.879 167 N CB 0.388 38.885 38.487 0.016 0.000 0.983 167 N HN 0.725 nan 8.380 nan 0.000 0.471 168 Y N -2.826 117.374 120.300 -0.167 0.000 2.689 168 Y HA 0.537 5.085 4.550 -0.004 0.000 0.333 168 Y C -1.647 174.184 175.900 -0.116 0.000 1.208 168 Y CA -2.124 55.887 58.100 -0.149 0.000 1.055 168 Y CB 0.041 38.512 38.460 0.017 0.000 1.304 168 Y HN -0.210 nan 8.280 nan 0.000 0.455 169 W N 1.957 123.500 121.300 0.405 0.000 2.496 169 W HA 0.738 5.397 4.660 -0.003 0.000 0.327 169 W C -0.795 175.959 176.519 0.393 0.000 1.086 169 W CA -0.840 56.707 57.345 0.337 0.000 1.222 169 W CB 1.620 31.223 29.460 0.239 0.000 1.304 169 W HN 0.335 nan 8.180 nan 0.000 0.547 170 I N 3.860 124.794 120.570 0.608 0.000 2.297 170 I HA 0.217 4.384 4.170 -0.004 0.000 0.291 170 I C -0.444 175.909 176.117 0.395 0.000 1.033 170 I CA -0.763 60.797 61.300 0.434 0.000 1.253 170 I CB 0.389 38.580 38.000 0.317 0.000 1.396 170 I HN -0.008 nan 8.210 nan 0.000 0.476 171 V N 7.030 127.163 119.914 0.364 0.000 2.459 171 V HA 0.392 4.510 4.120 -0.004 0.000 0.295 171 V C 0.232 176.500 176.094 0.290 0.000 1.029 171 V CA -0.777 61.692 62.300 0.282 0.000 0.874 171 V CB 1.822 33.770 31.823 0.209 0.000 0.985 171 V HN 0.683 nan 8.190 nan 0.000 0.438 172 R N 3.876 124.471 120.500 0.159 0.000 2.207 172 R HA 0.343 4.681 4.340 -0.004 0.000 0.334 172 R C -0.331 175.840 176.300 -0.216 0.000 1.013 172 R CA -0.339 55.672 56.100 -0.148 0.000 0.858 172 R CB 0.593 30.866 30.300 -0.044 0.000 1.094 172 R HN 0.780 nan 8.270 nan 0.000 0.457 173 N N 0.786 119.310 118.700 -0.294 0.000 2.478 173 N HA 0.171 4.908 4.740 -0.004 0.000 0.275 173 N C -0.645 174.635 175.510 -0.384 0.000 1.221 173 N CA -0.445 52.364 53.050 -0.402 0.000 0.979 173 N CB 1.679 39.798 38.487 -0.615 0.000 1.202 173 N HN 0.609 nan 8.380 nan 0.000 0.564 174 S N -0.226 115.192 115.700 -0.469 0.000 2.592 174 S HA 0.281 4.749 4.470 -0.004 0.000 0.243 174 S C -0.497 173.986 174.600 -0.195 0.000 1.160 174 S CA -0.681 57.297 58.200 -0.370 0.000 1.145 174 S CB -0.513 62.394 63.200 -0.489 0.000 0.909 174 S HN 0.524 nan 8.310 nan 0.000 0.487 175 W N 2.143 123.280 121.300 -0.273 0.000 2.862 175 W HA 0.607 5.264 4.660 -0.004 0.000 0.426 175 W C 1.102 177.585 176.519 -0.061 0.000 0.950 175 W CA -0.559 56.647 57.345 -0.232 0.000 2.150 175 W CB -0.447 28.781 29.460 -0.388 0.000 1.161 175 W HN 0.745 nan 8.180 nan 0.000 0.696 176 G N 0.724 109.602 108.800 0.129 0.000 2.795 176 G HA2 -0.297 3.660 3.960 -0.004 0.000 0.664 176 G HA3 -0.297 3.660 3.960 -0.004 0.000 0.664 176 G C 0.849 175.843 174.900 0.157 0.000 1.381 176 G CA -0.289 44.899 45.100 0.146 0.000 0.853 176 G HN 0.200 nan 8.290 nan 0.000 0.545 177 R N -0.835 119.707 120.500 0.071 0.000 2.115 177 R HA -0.024 4.314 4.340 -0.004 0.000 0.230 177 R C 1.861 178.057 176.300 -0.174 0.000 1.111 177 R CA 1.883 57.918 56.100 -0.108 0.000 0.976 177 R CB -0.197 29.906 30.300 -0.328 0.000 0.870 177 R HN 0.609 nan 8.270 nan 0.000 0.445 178 Y N -2.022 118.358 120.300 0.133 0.000 2.477 178 Y HA -0.029 4.518 4.550 -0.004 0.000 0.303 178 Y C 0.214 176.215 175.900 0.169 0.000 1.202 178 Y CA -0.260 57.909 58.100 0.115 0.000 1.282 178 Y CB -0.226 38.284 38.460 0.083 0.000 1.071 178 Y HN 0.148 nan 8.280 nan 0.000 0.510 179 W N 0.748 122.128 121.300 0.134 0.000 2.632 179 W HA 0.550 5.209 4.660 -0.002 0.000 0.328 179 W C 0.575 177.143 176.519 0.082 0.000 1.044 179 W CA -0.210 57.215 57.345 0.134 0.000 1.225 179 W CB 0.927 30.535 29.460 0.247 0.000 1.396 179 W HN 0.269 nan 8.180 nan 0.000 0.499 180 G N 3.582 111.797 108.800 -0.975 0.000 2.578 180 G HA2 -0.317 3.641 3.960 -0.004 0.000 0.275 180 G HA3 -0.317 3.641 3.960 -0.004 0.000 0.275 180 G C -0.386 174.287 174.900 -0.378 0.000 1.271 180 G CA 0.127 44.683 45.100 -0.906 0.000 0.941 180 G HN 0.707 nan 8.290 nan 0.000 0.564 181 E N 1.695 121.804 120.200 -0.151 0.000 1.856 181 E HA 0.348 4.696 4.350 -0.004 0.000 0.263 181 E C 0.091 176.746 176.600 0.092 0.000 1.137 181 E CA -0.305 56.069 56.400 -0.043 0.000 1.007 181 E CB 0.292 29.998 29.700 0.010 0.000 1.117 181 E HN 0.413 nan 8.360 nan 0.000 0.438 182 K N 1.296 121.715 120.400 0.032 0.000 3.071 182 K HA -0.243 4.075 4.320 -0.004 0.000 0.265 182 K C 0.719 177.419 176.600 0.166 0.000 1.060 182 K CA 0.959 57.287 56.287 0.068 0.000 0.767 182 K CB -2.042 30.511 32.500 0.089 0.000 1.241 182 K HN 0.976 nan 8.250 nan 0.000 0.486 183 G N -2.003 106.892 108.800 0.160 0.000 2.194 183 G HA2 -0.327 3.631 3.960 -0.004 0.000 0.236 183 G HA3 -0.327 3.631 3.960 -0.004 0.000 0.236 183 G C -0.101 174.814 174.900 0.025 0.000 0.987 183 G CA 0.291 45.469 45.100 0.129 0.000 0.635 183 G HN 0.260 nan 8.290 nan 0.000 0.520 184 Y N -0.444 119.972 120.300 0.194 0.000 2.567 184 Y HA 0.821 5.369 4.550 -0.003 0.000 0.333 184 Y C 0.413 176.407 175.900 0.156 0.000 1.106 184 Y CA -0.958 57.253 58.100 0.184 0.000 1.157 184 Y CB 1.789 40.317 38.460 0.114 0.000 1.277 184 Y HN 0.252 nan 8.280 nan 0.000 0.490 185 I N 1.246 121.983 120.570 0.278 0.000 2.656 185 I HA 0.479 4.647 4.170 -0.004 0.000 0.292 185 I C -1.361 174.778 176.117 0.037 0.000 1.144 185 I CA -0.863 60.419 61.300 -0.030 0.000 1.038 185 I CB 1.457 39.212 38.000 -0.409 0.000 1.244 185 I HN 0.609 nan 8.210 nan 0.000 0.420 186 R N 7.736 128.219 120.500 -0.030 0.000 2.207 186 R HA 0.573 4.911 4.340 -0.004 0.000 0.334 186 R C -1.077 175.260 176.300 0.062 0.000 1.013 186 R CA -0.457 55.627 56.100 -0.026 0.000 0.858 186 R CB 1.431 31.480 30.300 -0.418 0.000 1.094 186 R HN 0.573 nan 8.270 nan 0.000 0.457 187 M N 3.697 123.453 119.600 0.259 0.000 2.227 187 M HA 0.290 4.768 4.480 -0.004 0.000 0.335 187 M C -0.150 176.354 176.300 0.341 0.000 1.053 187 M CA -0.751 54.755 55.300 0.344 0.000 0.973 187 M CB 1.879 34.736 32.600 0.429 0.000 1.623 187 M HN 0.375 nan 8.290 nan 0.000 0.434 188 L N 3.472 124.839 121.223 0.239 0.000 2.514 188 L HA 0.071 4.409 4.340 -0.004 0.000 0.280 188 L C 0.227 177.164 176.870 0.111 0.000 1.223 188 L CA 0.435 55.366 54.840 0.152 0.000 0.864 188 L CB 0.324 42.434 42.059 0.084 0.000 1.118 188 L HN 0.667 nan 8.230 nan 0.000 0.494 189 R N 3.441 123.912 120.500 -0.048 0.000 2.196 189 R HA 0.147 4.485 4.340 -0.004 0.000 0.340 189 R C 0.535 176.821 176.300 -0.023 0.000 1.043 189 R CA -0.225 55.795 56.100 -0.133 0.000 0.883 189 R CB 0.845 30.866 30.300 -0.464 0.000 1.078 189 R HN 0.639 nan 8.270 nan 0.000 0.462 190 V N 0.131 120.082 119.914 0.060 0.000 3.528 190 V HA 0.413 4.530 4.120 -0.004 0.000 0.294 190 V C 0.809 176.935 176.094 0.053 0.000 1.404 190 V CA 0.295 62.623 62.300 0.046 0.000 1.065 190 V CB -0.211 31.646 31.823 0.056 0.000 0.904 190 V HN 0.920 nan 8.190 nan 0.000 0.435 191 G N 0.077 108.924 108.800 0.078 0.000 2.741 191 G HA2 0.299 4.257 3.960 -0.004 0.000 0.222 191 G HA3 0.299 4.257 3.960 -0.004 0.000 0.222 191 G C 0.770 175.721 174.900 0.085 0.000 1.364 191 G CA -0.064 45.082 45.100 0.077 0.000 0.866 191 G HN 2.278 nan 8.290 nan 0.000 0.555 192 G N -2.017 106.825 108.800 0.071 0.000 2.574 192 G HA2 -0.124 3.834 3.960 -0.004 0.000 0.286 192 G HA3 -0.124 3.834 3.960 -0.004 0.000 0.286 192 G C 1.361 176.310 174.900 0.080 0.000 1.212 192 G CA 1.372 46.512 45.100 0.066 0.000 0.979 192 G HN 2.173 nan 8.290 nan 0.000 0.557 193 c N 2.974 121.617 118.600 0.070 0.000 2.613 193 c HA 0.583 5.151 4.570 -0.004 0.000 0.273 193 c C 1.625 175.763 174.090 0.080 0.000 1.304 193 c CA 0.894 57.262 56.329 0.065 0.000 1.702 193 c CB -1.704 40.829 42.510 0.038 0.000 1.792 193 c HN 2.383 nan 8.230 nan 0.000 0.588 194 G N 0.774 109.642 108.800 0.113 0.000 2.733 194 G HA2 -0.075 3.883 3.960 -0.004 0.000 0.686 194 G HA3 -0.075 3.883 3.960 -0.004 0.000 0.686 194 G C -0.686 174.300 174.900 0.143 0.000 1.373 194 G CA -0.711 44.487 45.100 0.163 0.000 0.838 194 G HN 0.329 nan 8.290 nan 0.000 0.588 195 L N 1.180 122.516 121.223 0.189 0.000 2.540 195 L HA 0.399 4.737 4.340 -0.004 0.000 0.276 195 L C 1.751 178.723 176.870 0.169 0.000 1.212 195 L CA 1.257 56.203 54.840 0.176 0.000 0.893 195 L CB -0.129 42.065 42.059 0.225 0.000 1.138 195 L HN 1.719 nan 8.230 nan 0.000 0.491 196 c N 3.193 121.875 118.600 0.138 0.000 4.297 196 c HA -0.140 4.428 4.570 -0.004 0.000 0.290 196 c C 1.453 175.567 174.090 0.040 0.000 1.444 196 c CA 0.491 56.877 56.329 0.094 0.000 1.982 196 c CB -2.901 39.669 42.510 0.100 0.000 1.276 196 c HN 1.792 nan 8.230 nan 0.000 0.797 197 G N -0.384 108.446 108.800 0.049 0.000 2.176 197 G HA2 -0.345 3.613 3.960 -0.004 0.000 0.252 197 G HA3 -0.345 3.613 3.960 -0.004 0.000 0.252 197 G C 0.549 175.451 174.900 0.002 0.000 1.024 197 G CA 0.467 45.577 45.100 0.018 0.000 0.755 197 G HN 1.052 nan 8.290 nan 0.000 0.507 198 I N -0.396 120.191 120.570 0.028 0.000 2.423 198 I HA 0.037 4.205 4.170 -0.004 0.000 0.254 198 I C 2.400 178.479 176.117 -0.063 0.000 1.151 198 I CA 1.963 63.252 61.300 -0.019 0.000 1.421 198 I CB 0.004 38.002 38.000 -0.004 0.000 1.079 198 I HN 0.407 nan 8.210 nan 0.000 0.431 199 A N 0.059 122.871 122.820 -0.012 0.000 2.307 199 A HA 0.118 4.436 4.320 -0.004 0.000 0.218 199 A C 2.052 179.628 177.584 -0.014 0.000 1.228 199 A CA -0.150 51.882 52.037 -0.009 0.000 0.857 199 A CB -0.372 18.671 19.000 0.072 0.000 0.897 199 A HN 0.342 nan 8.150 nan 0.000 0.495 200 R N -1.478 118.978 120.500 -0.073 0.000 2.090 200 R HA 0.069 4.407 4.340 -0.004 0.000 0.228 200 R C -0.242 175.770 176.300 -0.479 0.000 1.110 200 R CA 0.927 56.904 56.100 -0.205 0.000 0.973 200 R CB -0.029 30.157 30.300 -0.190 0.000 0.869 200 R HN 0.372 nan 8.270 nan 0.000 0.440 201 L N 0.968 122.034 121.223 -0.262 0.000 2.448 201 L HA 0.381 4.719 4.340 -0.004 0.000 0.257 201 L C -2.883 174.020 176.870 0.055 0.000 1.504 201 L CA -1.928 52.775 54.840 -0.229 0.000 0.852 201 L CB 1.792 43.772 42.059 -0.131 0.000 1.051 201 L HN -0.183 nan 8.230 nan 0.000 0.518 202 P HA 0.562 nan 4.420 nan 0.000 0.293 202 P C -1.649 175.564 177.300 -0.145 0.000 1.291 202 P CA -0.308 62.789 63.100 -0.005 0.000 0.867 202 P CB 1.206 32.897 31.700 -0.015 0.000 1.074 203 Y N 0.945 121.282 120.300 0.062 0.000 2.597 203 Y HA 0.597 5.145 4.550 -0.003 0.000 0.340 203 Y C -0.509 175.426 175.900 0.058 0.000 1.097 203 Y CA -0.481 57.639 58.100 0.033 0.000 1.037 203 Y CB 1.976 40.519 38.460 0.139 0.000 1.305 203 Y HN 0.398 nan 8.280 nan 0.000 0.463 204 Y N -0.403 119.978 120.300 0.134 0.000 2.552 204 Y HA 0.796 5.344 4.550 -0.003 0.000 0.337 204 Y C -3.492 172.288 175.900 -0.200 0.000 1.094 204 Y CA -3.243 54.840 58.100 -0.028 0.000 1.028 204 Y CB 1.367 39.807 38.460 -0.033 0.000 1.321 204 Y HN 0.215 nan 8.280 nan 0.000 0.456 205 P HA 0.296 nan 4.420 nan 0.000 0.279 205 P C -0.676 176.636 177.300 0.020 0.000 1.252 205 P CA -0.170 62.782 63.100 -0.246 0.000 0.811 205 P CB 1.937 33.512 31.700 -0.209 0.000 1.035 206 T N -1.737 112.806 114.554 -0.017 0.000 2.908 206 T HA 0.652 5.000 4.350 -0.004 0.000 0.290 206 T C -0.735 173.964 174.700 -0.001 0.000 1.034 206 T CA -0.859 61.258 62.100 0.028 0.000 1.010 206 T CB 1.882 70.760 68.868 0.017 0.000 1.068 206 T HN 0.492 nan 8.240 nan 0.000 0.481 207 K N 1.190 121.591 120.400 0.002 0.000 2.616 207 K HA 0.588 4.906 4.320 -0.004 0.000 0.255 207 K C -0.235 176.362 176.600 -0.005 0.000 0.995 207 K CA -0.695 55.589 56.287 -0.006 0.000 0.860 207 K CB 1.691 34.185 32.500 -0.010 0.000 1.264 207 K HN 0.988 nan 8.250 nan 0.000 0.451 208 A N 0.000 122.817 122.820 -0.004 0.000 2.254 208 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 208 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 208 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 208 A HN 0.000 nan 8.150 nan 0.000 0.486