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 1bb4_1_B DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcLKRVV DATA SEQUENCE RDPQGIRAHV AWRNRcQNRD VRQYVQGcGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.596 176.600 -0.007 0.000 0.988 1 K CA 0.000 56.251 56.287 -0.061 0.000 0.838 1 K CB 0.000 32.397 32.500 -0.172 0.000 1.064 2 V N 5.112 125.014 119.914 -0.021 0.000 2.318 2 V HA 0.363 4.482 4.120 -0.002 0.000 0.271 2 V C -0.125 176.006 176.094 0.063 0.000 1.030 2 V CA -0.565 61.779 62.300 0.074 0.000 0.844 2 V CB 0.044 31.903 31.823 0.060 0.000 1.015 2 V HN 0.560 nan 8.190 nan 0.000 0.460 3 F N 2.811 122.781 119.950 0.033 0.000 2.496 3 F HA 0.199 4.724 4.527 -0.002 0.000 0.344 3 F C 1.024 176.823 175.800 -0.002 0.000 1.155 3 F CA 0.362 58.345 58.000 -0.028 0.000 1.302 3 F CB 0.558 39.482 39.000 -0.127 0.000 1.159 3 F HN 0.417 nan 8.300 nan 0.000 0.595 4 E N 3.577 123.870 120.200 0.155 0.000 2.249 4 E HA 0.130 4.478 4.350 -0.002 0.000 0.280 4 E C 1.118 177.746 176.600 0.046 0.000 1.016 4 E CA -0.399 56.069 56.400 0.112 0.000 0.830 4 E CB 1.071 30.809 29.700 0.063 0.000 1.081 4 E HN 0.699 nan 8.360 nan 0.000 0.395 5 R N 2.749 123.289 120.500 0.065 0.000 2.196 5 R HA -0.267 4.071 4.340 -0.002 0.000 0.244 5 R C 1.879 178.154 176.300 -0.042 0.000 1.121 5 R CA 2.910 59.004 56.100 -0.010 0.000 0.930 5 R CB -0.610 29.797 30.300 0.178 0.000 0.890 5 R HN 0.675 nan 8.270 nan 0.000 0.435 6 c N 0.059 118.675 118.600 0.026 0.000 2.448 6 c HA 0.020 4.588 4.570 -0.002 0.000 0.280 6 c C 2.448 176.554 174.090 0.028 0.000 1.398 6 c CA 0.225 56.571 56.329 0.029 0.000 1.774 6 c CB -0.777 41.756 42.510 0.040 0.000 1.888 6 c HN 0.617 nan 8.230 nan 0.000 0.519 7 E N 0.838 121.069 120.200 0.051 0.000 2.047 7 E HA -0.204 4.145 4.350 -0.002 0.000 0.191 7 E C 2.083 178.761 176.600 0.130 0.000 0.987 7 E CA 1.053 57.522 56.400 0.114 0.000 0.799 7 E CB -0.140 29.657 29.700 0.162 0.000 0.752 7 E HN 0.553 nan 8.360 nan 0.000 0.449 8 L N 0.829 122.074 121.223 0.037 0.000 2.056 8 L HA -0.021 4.318 4.340 -0.002 0.000 0.207 8 L C 2.255 179.002 176.870 -0.205 0.000 1.078 8 L CA 2.079 56.745 54.840 -0.289 0.000 0.749 8 L CB -0.615 41.110 42.059 -0.557 0.000 0.901 8 L HN 0.109 nan 8.230 nan 0.000 0.433 9 A N 0.106 122.860 122.820 -0.111 0.000 1.883 9 A HA -0.263 4.056 4.320 -0.002 0.000 0.217 9 A C 2.426 180.000 177.584 -0.016 0.000 1.186 9 A CA 2.142 54.160 52.037 -0.033 0.000 0.624 9 A CB -0.628 18.383 19.000 0.019 0.000 0.822 9 A HN 0.545 nan 8.150 nan 0.000 0.444 10 R N -1.091 119.406 120.500 -0.004 0.000 2.096 10 R HA -0.071 4.268 4.340 -0.002 0.000 0.235 10 R C 2.246 178.542 176.300 -0.006 0.000 1.127 10 R CA 1.762 57.867 56.100 0.009 0.000 0.968 10 R CB -0.648 29.668 30.300 0.026 0.000 0.861 10 R HN 0.558 nan 8.270 nan 0.000 0.440 11 T N 1.401 115.940 114.554 -0.026 0.000 2.812 11 T HA -0.024 4.324 4.350 -0.002 0.000 0.264 11 T C 1.860 176.506 174.700 -0.090 0.000 1.042 11 T CA 0.868 62.941 62.100 -0.045 0.000 1.140 11 T CB -0.088 68.741 68.868 -0.065 0.000 0.870 11 T HN 0.110 nan 8.240 nan 0.000 0.445 12 L N 0.731 121.880 121.223 -0.124 0.000 2.083 12 L HA -0.074 4.265 4.340 -0.002 0.000 0.209 12 L C 2.796 179.613 176.870 -0.089 0.000 1.083 12 L CA 1.263 56.022 54.840 -0.135 0.000 0.752 12 L CB -0.497 41.493 42.059 -0.115 0.000 0.899 12 L HN 0.195 nan 8.230 nan 0.000 0.433 13 K N 0.526 120.906 120.400 -0.034 0.000 2.097 13 K HA -0.196 4.123 4.320 -0.002 0.000 0.205 13 K C 2.288 178.882 176.600 -0.011 0.000 1.050 13 K CA 1.171 57.458 56.287 0.000 0.000 0.938 13 K CB 0.054 32.566 32.500 0.020 0.000 0.718 13 K HN 0.129 nan 8.250 nan 0.000 0.442 14 R N 0.514 121.002 120.500 -0.019 0.000 2.096 14 R HA -0.002 4.337 4.340 -0.002 0.000 0.235 14 R C 1.678 177.960 176.300 -0.031 0.000 1.127 14 R CA 0.932 57.023 56.100 -0.015 0.000 0.968 14 R CB -0.035 30.259 30.300 -0.010 0.000 0.861 14 R HN 0.171 nan 8.270 nan 0.000 0.440 15 L N 0.478 121.664 121.223 -0.062 0.000 2.682 15 L HA 0.184 4.522 4.340 -0.002 0.000 0.240 15 L C 0.703 177.506 176.870 -0.112 0.000 1.178 15 L CA 0.313 55.097 54.840 -0.094 0.000 0.970 15 L CB -0.091 41.887 42.059 -0.135 0.000 1.179 15 L HN 0.508 nan 8.230 nan 0.000 0.435 16 G N 0.080 108.847 108.800 -0.055 0.000 2.283 16 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.280 16 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.280 16 G C 0.891 175.786 174.900 -0.009 0.000 1.029 16 G CA 0.270 45.364 45.100 -0.011 0.000 0.840 16 G HN 0.251 nan 8.290 nan 0.000 0.505 17 M N -0.253 119.308 119.600 -0.065 0.000 2.476 17 M HA 0.128 4.606 4.480 -0.002 0.000 0.262 17 M C 0.942 177.398 176.300 0.260 0.000 1.111 17 M CA 0.199 55.457 55.300 -0.070 0.000 1.127 17 M CB -0.428 31.936 32.600 -0.393 0.000 1.376 17 M HN 0.270 nan 8.290 nan 0.000 0.465 18 D N 0.941 121.451 120.400 0.184 0.000 2.363 18 D HA 0.294 4.933 4.640 -0.002 0.000 0.263 18 D C 1.210 177.614 176.300 0.172 0.000 1.258 18 D CA 1.402 55.516 54.000 0.191 0.000 0.907 18 D CB 0.248 41.116 40.800 0.113 0.000 1.107 18 D HN 0.565 nan 8.370 nan 0.000 0.495 19 G N 3.656 112.554 108.800 0.163 0.000 2.179 19 G HA2 -0.342 3.616 3.960 -0.002 0.000 0.260 19 G HA3 -0.342 3.616 3.960 -0.002 0.000 0.260 19 G C 0.328 175.297 174.900 0.114 0.000 0.977 19 G CA 0.254 45.408 45.100 0.090 0.000 0.641 19 G HN 0.618 nan 8.290 nan 0.000 0.533 20 Y N 1.848 122.225 120.300 0.128 0.000 2.745 20 Y HA 0.315 4.863 4.550 -0.002 0.000 0.335 20 Y C 1.556 177.509 175.900 0.087 0.000 1.212 20 Y CA 0.974 59.142 58.100 0.114 0.000 1.535 20 Y CB 0.089 38.640 38.460 0.151 0.000 1.220 20 Y HN 0.393 nan 8.280 nan 0.000 0.531 21 R N 4.032 124.247 120.500 -0.476 0.000 3.758 21 R HA -0.239 4.099 4.340 -0.002 0.000 0.299 21 R C 1.021 177.222 176.300 -0.165 0.000 1.182 21 R CA 0.910 56.803 56.100 -0.345 0.000 0.809 21 R CB -1.688 28.413 30.300 -0.333 0.000 1.249 21 R HN 1.389 nan 8.270 nan 0.000 0.497 22 G N -0.668 108.062 108.800 -0.117 0.000 2.176 22 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.253 22 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.253 22 G C 0.127 174.950 174.900 -0.129 0.000 0.979 22 G CA 0.224 45.265 45.100 -0.098 0.000 0.641 22 G HN 0.291 nan 8.290 nan 0.000 0.530 23 I N 2.688 123.161 120.570 -0.162 0.000 2.312 23 I HA 0.367 4.535 4.170 -0.002 0.000 0.291 23 I C 1.282 177.226 176.117 -0.288 0.000 1.031 23 I CA -0.352 60.715 61.300 -0.389 0.000 1.293 23 I CB 0.635 38.117 38.000 -0.863 0.000 1.403 23 I HN 0.377 nan 8.210 nan 0.000 0.484 24 S N 6.061 121.618 115.700 -0.239 0.000 2.584 24 S HA 0.195 4.664 4.470 -0.002 0.000 0.270 24 S C 1.289 175.844 174.600 -0.076 0.000 1.346 24 S CA -0.611 57.533 58.200 -0.093 0.000 1.018 24 S CB 1.544 64.720 63.200 -0.039 0.000 0.899 24 S HN 0.657 nan 8.310 nan 0.000 0.542 25 L N 1.346 122.623 121.223 0.090 0.000 1.989 25 L HA -0.169 4.169 4.340 -0.002 0.000 0.211 25 L C 2.874 179.835 176.870 0.151 0.000 1.071 25 L CA 2.100 57.056 54.840 0.194 0.000 0.749 25 L CB -1.236 40.910 42.059 0.145 0.000 0.890 25 L HN 1.006 nan 8.230 nan 0.000 0.431 26 A N -0.321 122.563 122.820 0.107 0.000 1.986 26 A HA -0.263 4.056 4.320 -0.002 0.000 0.220 26 A C 1.930 179.553 177.584 0.064 0.000 1.171 26 A CA 2.056 54.171 52.037 0.130 0.000 0.640 26 A CB -0.655 18.433 19.000 0.147 0.000 0.811 26 A HN 0.582 nan 8.150 nan 0.000 0.451 27 N N -1.577 117.118 118.700 -0.009 0.000 2.354 27 N HA -0.108 4.631 4.740 -0.002 0.000 0.179 27 N C 1.545 177.024 175.510 -0.050 0.000 1.021 27 N CA 0.943 53.992 53.050 -0.001 0.000 0.887 27 N CB -0.247 38.168 38.487 -0.119 0.000 0.974 27 N HN 0.801 nan 8.380 nan 0.000 0.437 28 W N 0.799 122.085 121.300 -0.023 0.000 2.418 28 W HA 0.067 4.726 4.660 -0.001 0.000 0.292 28 W C 2.305 178.840 176.519 0.026 0.000 1.213 28 W CA -0.111 57.190 57.345 -0.073 0.000 1.283 28 W CB -0.005 29.385 29.460 -0.116 0.000 1.119 28 W HN -0.030 nan 8.180 nan 0.000 0.542 29 M N -0.669 119.078 119.600 0.244 0.000 2.117 29 M HA -0.209 4.269 4.480 -0.002 0.000 0.262 29 M C 2.198 178.505 176.300 0.010 0.000 1.065 29 M CA 1.231 56.643 55.300 0.187 0.000 1.114 29 M CB -1.863 30.851 32.600 0.189 0.000 1.361 29 M HN 0.174 nan 8.290 nan 0.000 0.408 30 c N 0.626 118.994 118.600 -0.387 0.000 2.429 30 c HA -0.147 4.422 4.570 -0.002 0.000 0.277 30 c C 2.897 177.059 174.090 0.121 0.000 1.262 30 c CA 0.879 56.858 56.329 -0.585 0.000 1.733 30 c CB -1.225 41.022 42.510 -0.439 0.000 2.010 30 c HN 0.583 nan 8.230 nan 0.000 0.483 31 L N 1.279 122.673 121.223 0.285 0.000 2.017 31 L HA -0.007 4.332 4.340 -0.002 0.000 0.208 31 L C 2.703 179.797 176.870 0.373 0.000 1.073 31 L CA 2.084 57.155 54.840 0.385 0.000 0.745 31 L CB -0.588 41.648 42.059 0.294 0.000 0.894 31 L HN 0.362 nan 8.230 nan 0.000 0.432 32 A N 0.025 123.086 122.820 0.402 0.000 1.902 32 A HA -0.274 4.045 4.320 -0.002 0.000 0.217 32 A C 2.268 180.019 177.584 0.278 0.000 1.181 32 A CA 2.051 54.333 52.037 0.408 0.000 0.623 32 A CB -0.561 18.713 19.000 0.457 0.000 0.818 32 A HN 0.494 nan 8.150 nan 0.000 0.443 33 K N -0.924 119.587 120.400 0.186 0.000 1.985 33 K HA -0.178 4.141 4.320 -0.002 0.000 0.210 33 K C 1.562 178.053 176.600 -0.182 0.000 1.047 33 K CA 1.955 58.064 56.287 -0.298 0.000 0.932 33 K CB -0.561 31.805 32.500 -0.223 0.000 0.716 33 K HN 0.578 nan 8.250 nan 0.000 0.439 34 W N 1.305 122.617 121.300 0.019 0.000 2.595 34 W HA 0.011 4.670 4.660 -0.001 0.000 0.257 34 W C 1.966 178.527 176.519 0.070 0.000 1.267 34 W CA 0.403 57.774 57.345 0.043 0.000 1.300 34 W CB 0.225 29.723 29.460 0.062 0.000 1.120 34 W HN 0.200 nan 8.180 nan 0.000 0.618 35 E N -0.658 119.715 120.200 0.289 0.000 2.086 35 E HA -0.078 4.271 4.350 -0.002 0.000 0.190 35 E C 1.991 178.679 176.600 0.147 0.000 0.975 35 E CA 1.744 58.292 56.400 0.248 0.000 0.813 35 E CB -0.308 29.577 29.700 0.309 0.000 0.768 35 E HN 0.320 nan 8.360 nan 0.000 0.457 36 S N -2.392 113.364 115.700 0.094 0.000 2.679 36 S HA 0.305 4.774 4.470 -0.002 0.000 0.258 36 S C 1.348 175.937 174.600 -0.018 0.000 1.068 36 S CA 0.513 58.739 58.200 0.043 0.000 1.115 36 S CB 1.130 64.358 63.200 0.046 0.000 1.078 36 S HN 0.234 nan 8.310 nan 0.000 0.603 37 G N 1.255 109.982 108.800 -0.120 0.000 2.160 37 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.251 37 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.251 37 G C 0.283 175.087 174.900 -0.159 0.000 1.008 37 G CA 0.086 45.019 45.100 -0.278 0.000 0.724 37 G HN 0.858 nan 8.290 nan 0.000 0.514 38 Y N -2.695 117.617 120.300 0.019 0.000 4.569 38 Y HA -0.167 4.382 4.550 -0.002 0.000 0.237 38 Y C 0.739 176.677 175.900 0.064 0.000 1.090 38 Y CA 0.294 58.418 58.100 0.039 0.000 2.052 38 Y CB -2.219 36.298 38.460 0.096 0.000 1.621 38 Y HN 0.599 nan 8.280 nan 0.000 0.682 39 N N 0.896 119.685 118.700 0.150 0.000 2.457 39 N HA 0.261 5.000 4.740 -0.002 0.000 0.250 39 N C 1.123 176.670 175.510 0.062 0.000 0.982 39 N CA 0.593 53.703 53.050 0.099 0.000 0.941 39 N CB 1.202 39.723 38.487 0.055 0.000 1.120 39 N HN 0.281 nan 8.380 nan 0.000 0.505 40 T N 0.801 115.399 114.554 0.074 0.000 3.007 40 T HA -0.014 4.335 4.350 -0.002 0.000 0.270 40 T C 0.997 175.726 174.700 0.049 0.000 1.107 40 T CA 0.863 62.988 62.100 0.043 0.000 1.118 40 T CB 0.042 68.954 68.868 0.073 0.000 0.889 40 T HN 0.396 nan 8.240 nan 0.000 0.506 41 R N 1.206 121.737 120.500 0.051 0.000 2.359 41 R HA 0.526 4.865 4.340 -0.002 0.000 0.231 41 R C 0.931 177.264 176.300 0.055 0.000 0.913 41 R CA 0.182 56.316 56.100 0.057 0.000 1.075 41 R CB -0.346 29.979 30.300 0.042 0.000 1.087 41 R HN 0.505 nan 8.270 nan 0.000 0.515 42 A N 1.958 124.807 122.820 0.049 0.000 2.445 42 A HA 0.346 4.665 4.320 -0.002 0.000 0.242 42 A C 0.544 178.146 177.584 0.031 0.000 1.075 42 A CA 0.306 52.365 52.037 0.038 0.000 0.777 42 A CB 0.300 19.323 19.000 0.038 0.000 1.013 42 A HN 0.349 nan 8.150 nan 0.000 0.493 43 T N -0.608 113.944 114.554 -0.002 0.000 2.853 43 T HA 0.628 4.976 4.350 -0.002 0.000 0.311 43 T C -1.053 173.610 174.700 -0.062 0.000 1.307 43 T CA -0.872 61.180 62.100 -0.079 0.000 1.019 43 T CB 1.574 70.382 68.868 -0.101 0.000 1.264 43 T HN 0.824 nan 8.240 nan 0.000 0.497 44 N N 0.616 119.253 118.700 -0.105 0.000 2.648 44 N HA 0.178 4.916 4.740 -0.002 0.000 0.272 44 N C -1.935 173.562 175.510 -0.021 0.000 1.118 44 N CA -0.491 52.542 53.050 -0.027 0.000 0.973 44 N CB 1.904 40.387 38.487 -0.005 0.000 1.565 44 N HN 0.818 nan 8.380 nan 0.000 0.542 45 Y N 3.646 123.894 120.300 -0.087 0.000 2.335 45 Y HA 0.341 4.890 4.550 -0.002 0.000 0.331 45 Y C -0.773 175.108 175.900 -0.032 0.000 1.094 45 Y CA 0.051 58.110 58.100 -0.068 0.000 1.253 45 Y CB 0.509 38.940 38.460 -0.047 0.000 1.203 45 Y HN 0.414 nan 8.280 nan 0.000 0.508 46 N N 5.176 123.470 118.700 -0.675 0.000 2.527 46 N HA 0.389 5.128 4.740 -0.002 0.000 0.236 46 N C 0.413 175.399 175.510 -0.874 0.000 0.999 46 N CA 0.090 52.814 53.050 -0.542 0.000 0.935 46 N CB 1.590 39.910 38.487 -0.278 0.000 1.132 46 N HN 0.828 nan 8.380 nan 0.000 0.511 47 A N 2.195 124.651 122.820 -0.607 0.000 2.076 47 A HA -0.100 4.219 4.320 -0.002 0.000 0.220 47 A C 2.136 179.622 177.584 -0.164 0.000 1.160 47 A CA 1.758 53.629 52.037 -0.276 0.000 0.653 47 A CB -0.836 18.212 19.000 0.080 0.000 0.801 47 A HN 0.728 nan 8.150 nan 0.000 0.455 48 G N 0.937 109.641 108.800 -0.161 0.000 2.552 48 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.216 48 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.216 48 G C 0.908 175.757 174.900 -0.085 0.000 1.240 48 G CA 1.313 46.360 45.100 -0.088 0.000 0.796 48 G HN 0.706 nan 8.290 nan 0.000 0.568 49 D N -1.186 119.143 120.400 -0.119 0.000 2.424 49 D HA 0.111 4.750 4.640 -0.002 0.000 0.220 49 D C 0.831 177.064 176.300 -0.112 0.000 1.150 49 D CA -0.599 53.344 54.000 -0.095 0.000 0.831 49 D CB -0.268 40.479 40.800 -0.088 0.000 0.981 49 D HN 0.371 nan 8.370 nan 0.000 0.500 50 R N -0.218 120.177 120.500 -0.174 0.000 3.516 50 R HA -0.165 4.174 4.340 -0.002 0.000 0.271 50 R C -0.202 176.050 176.300 -0.080 0.000 1.098 50 R CA 0.999 57.035 56.100 -0.107 0.000 0.732 50 R CB -3.020 27.327 30.300 0.079 0.000 1.152 50 R HN 0.545 nan 8.270 nan 0.000 0.455 51 S N -1.031 114.548 115.700 -0.202 0.000 2.747 51 S HA 0.734 5.202 4.470 -0.002 0.000 0.300 51 S C 0.024 174.569 174.600 -0.091 0.000 1.121 51 S CA -0.575 57.579 58.200 -0.077 0.000 0.995 51 S CB 2.831 65.984 63.200 -0.078 0.000 1.113 51 S HN 0.123 nan 8.310 nan 0.000 0.547 52 T N 1.716 116.281 114.554 0.019 0.000 2.921 52 T HA 0.446 4.795 4.350 -0.002 0.000 0.297 52 T C -1.755 172.817 174.700 -0.215 0.000 1.013 52 T CA -0.691 61.325 62.100 -0.140 0.000 0.990 52 T CB 1.307 70.017 68.868 -0.263 0.000 1.023 52 T HN 0.612 nan 8.240 nan 0.000 0.447 53 D N 2.163 122.436 120.400 -0.211 0.000 2.308 53 D HA 0.341 4.979 4.640 -0.002 0.000 0.251 53 D C -0.707 175.475 176.300 -0.197 0.000 1.127 53 D CA 0.215 54.181 54.000 -0.057 0.000 0.876 53 D CB 0.708 41.510 40.800 0.004 0.000 1.176 53 D HN 0.418 nan 8.370 nan 0.000 0.446 54 Y N 0.359 120.728 120.300 0.114 0.000 2.446 54 Y HA 0.514 5.063 4.550 -0.002 0.000 0.345 54 Y C 1.197 177.149 175.900 0.086 0.000 0.984 54 Y CA -0.441 57.716 58.100 0.095 0.000 1.058 54 Y CB 2.092 40.607 38.460 0.092 0.000 1.220 54 Y HN 0.634 nan 8.280 nan 0.000 0.455 55 G N 1.774 110.700 108.800 0.211 0.000 2.741 55 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.222 55 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.222 55 G C 0.605 175.514 174.900 0.016 0.000 1.364 55 G CA -0.072 45.087 45.100 0.098 0.000 0.866 55 G HN 0.910 nan 8.290 nan 0.000 0.555 56 I N -0.867 119.618 120.570 -0.142 0.000 2.423 56 I HA -0.013 4.156 4.170 -0.002 0.000 0.254 56 I C 1.913 177.844 176.117 -0.310 0.000 1.151 56 I CA 1.865 62.988 61.300 -0.296 0.000 1.421 56 I CB -0.160 37.500 38.000 -0.566 0.000 1.079 56 I HN 0.389 nan 8.210 nan 0.000 0.431 57 F N 0.237 120.237 119.950 0.084 0.000 2.704 57 F HA 0.244 4.770 4.527 -0.002 0.000 0.304 57 F C 0.728 176.654 175.800 0.210 0.000 1.094 57 F CA -0.518 57.540 58.000 0.096 0.000 1.275 57 F CB -0.183 38.809 39.000 -0.014 0.000 1.073 57 F HN -0.028 nan 8.300 nan 0.000 0.586 58 Q N 0.839 120.815 119.800 0.295 0.000 2.459 58 Q HA -0.202 4.137 4.340 -0.002 0.000 0.322 58 Q C -0.377 175.775 176.000 0.253 0.000 1.427 58 Q CA 0.480 56.426 55.803 0.240 0.000 0.861 58 Q CB -2.086 26.776 28.738 0.206 0.000 1.137 58 Q HN 0.442 nan 8.270 nan 0.000 0.394 59 I N 1.212 121.951 120.570 0.282 0.000 2.471 59 I HA 0.052 4.221 4.170 -0.002 0.000 0.286 59 I C 1.395 177.721 176.117 0.349 0.000 1.079 59 I CA 0.154 61.605 61.300 0.252 0.000 1.398 59 I CB 0.494 38.618 38.000 0.207 0.000 1.403 59 I HN 0.195 nan 8.210 nan 0.000 0.530 60 N N 3.502 122.444 118.700 0.404 0.000 2.482 60 N HA -0.016 4.723 4.740 -0.002 0.000 0.260 60 N C 0.957 176.732 175.510 0.441 0.000 1.236 60 N CA 0.055 53.358 53.050 0.420 0.000 0.938 60 N CB 0.968 39.715 38.487 0.434 0.000 1.128 60 N HN 0.705 nan 8.380 nan 0.000 0.448 61 S N 2.332 118.220 115.700 0.313 0.000 2.558 61 S HA -0.013 4.456 4.470 -0.002 0.000 0.217 61 S C 1.616 176.211 174.600 -0.009 0.000 0.975 61 S CA 0.012 58.338 58.200 0.210 0.000 0.912 61 S CB 0.099 63.485 63.200 0.310 0.000 0.776 61 S HN 0.695 nan 8.310 nan 0.000 0.526 62 R N 0.341 120.722 120.500 -0.198 0.000 2.153 62 R HA 0.027 4.366 4.340 -0.002 0.000 0.218 62 R C 0.719 176.542 176.300 -0.795 0.000 1.072 62 R CA 1.367 57.096 56.100 -0.619 0.000 0.990 62 R CB -0.054 29.617 30.300 -1.048 0.000 0.889 62 R HN 0.633 nan 8.270 nan 0.000 0.452 63 Y N -4.560 115.559 120.300 -0.303 0.000 2.459 63 Y HA 0.300 4.848 4.550 -0.002 0.000 0.271 63 Y C 0.857 176.342 175.900 -0.693 0.000 1.063 63 Y CA -1.436 56.303 58.100 -0.601 0.000 1.216 63 Y CB -0.430 37.458 38.460 -0.954 0.000 1.335 63 Y HN -0.039 nan 8.280 nan 0.000 0.550 64 W N 0.953 122.378 121.300 0.208 0.000 2.728 64 W HA 0.336 4.994 4.660 -0.003 0.000 0.270 64 W C 0.584 177.120 176.519 0.029 0.000 1.150 64 W CA 0.379 57.781 57.345 0.096 0.000 1.518 64 W CB 0.068 29.598 29.460 0.116 0.000 1.069 64 W HN 0.033 nan 8.180 nan 0.000 0.590 65 c N 0.023 118.762 118.600 0.232 0.000 2.779 65 c HA 0.633 5.202 4.570 -0.002 0.000 0.314 65 c C -0.340 173.762 174.090 0.020 0.000 1.231 65 c CA -1.307 55.078 56.329 0.094 0.000 1.652 65 c CB 0.943 43.481 42.510 0.047 0.000 2.198 65 c HN 0.221 nan 8.230 nan 0.000 0.483 66 N N 1.391 120.081 118.700 -0.018 0.000 2.462 66 N HA 0.271 5.010 4.740 -0.002 0.000 0.242 66 N C 0.308 175.773 175.510 -0.074 0.000 1.010 66 N CA 0.004 53.036 53.050 -0.030 0.000 0.939 66 N CB 0.717 39.198 38.487 -0.010 0.000 1.127 66 N HN 0.885 nan 8.380 nan 0.000 0.509 67 D N 2.710 123.074 120.400 -0.060 0.000 2.369 67 D HA 0.132 4.771 4.640 -0.002 0.000 0.211 67 D C 1.056 177.357 176.300 0.001 0.000 1.077 67 D CA 0.433 54.392 54.000 -0.068 0.000 0.842 67 D CB -0.385 40.413 40.800 -0.003 0.000 0.947 67 D HN 0.665 nan 8.370 nan 0.000 0.509 68 G N 1.949 110.750 108.800 0.001 0.000 2.196 68 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.268 68 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.268 68 G C 0.793 175.707 174.900 0.024 0.000 0.975 68 G CA 0.946 46.052 45.100 0.010 0.000 0.648 68 G HN 0.615 nan 8.290 nan 0.000 0.538 69 K N -1.124 119.302 120.400 0.043 0.000 2.562 69 K HA 0.337 4.656 4.320 -0.002 0.000 0.201 69 K C -0.081 176.554 176.600 0.058 0.000 1.131 69 K CA -0.058 56.260 56.287 0.052 0.000 1.059 69 K CB 0.599 33.141 32.500 0.070 0.000 0.913 69 K HN 0.123 nan 8.250 nan 0.000 0.563 70 T N 4.935 119.513 114.554 0.041 0.000 2.733 70 T HA 0.266 4.615 4.350 -0.002 0.000 0.294 70 T C -2.577 172.110 174.700 -0.021 0.000 0.956 70 T CA -1.487 60.623 62.100 0.018 0.000 0.987 70 T CB 1.244 70.114 68.868 0.004 0.000 0.920 70 T HN 0.099 nan 8.240 nan 0.000 0.470 71 P HA 0.245 nan 4.420 nan 0.000 0.269 71 P C 0.726 177.984 177.300 -0.070 0.000 1.252 71 P CA 0.201 63.281 63.100 -0.034 0.000 0.780 71 P CB 0.261 31.949 31.700 -0.020 0.000 0.829 72 G N 2.317 111.077 108.800 -0.068 0.000 2.165 72 G HA2 -0.041 3.918 3.960 -0.002 0.000 0.226 72 G HA3 -0.041 3.918 3.960 -0.002 0.000 0.226 72 G C 0.348 175.165 174.900 -0.138 0.000 1.035 72 G CA -0.172 44.874 45.100 -0.090 0.000 0.744 72 G HN 0.847 nan 8.290 nan 0.000 0.501 73 A N -1.174 121.572 122.820 -0.123 0.000 2.406 73 A HA 0.747 5.066 4.320 -0.002 0.000 0.243 73 A C 1.410 178.922 177.584 -0.120 0.000 1.082 73 A CA 0.765 52.711 52.037 -0.151 0.000 0.786 73 A CB 0.949 19.895 19.000 -0.091 0.000 1.029 73 A HN 1.067 nan 8.150 nan 0.000 0.495 74 V N 0.526 120.360 119.914 -0.134 0.000 3.359 74 V HA 0.097 4.216 4.120 -0.002 0.000 0.245 74 V C 0.735 176.793 176.094 -0.059 0.000 1.247 74 V CA 0.741 62.986 62.300 -0.092 0.000 1.145 74 V CB -0.887 30.868 31.823 -0.114 0.000 0.906 74 V HN 1.031 nan 8.190 nan 0.000 0.464 75 N N 0.899 119.562 118.700 -0.062 0.000 2.708 75 N HA -0.226 4.513 4.740 -0.002 0.000 0.255 75 N C 0.675 176.146 175.510 -0.065 0.000 1.046 75 N CA 0.798 53.839 53.050 -0.016 0.000 0.715 75 N CB -0.952 37.553 38.487 0.030 0.000 0.895 75 N HN 0.590 nan 8.380 nan 0.000 0.545 76 A N -0.933 121.817 122.820 -0.117 0.000 2.239 76 A HA 0.043 4.362 4.320 -0.002 0.000 0.209 76 A C 2.009 179.453 177.584 -0.234 0.000 1.171 76 A CA 1.120 53.062 52.037 -0.157 0.000 0.768 76 A CB -0.117 18.746 19.000 -0.228 0.000 0.790 76 A HN 0.641 nan 8.150 nan 0.000 0.478 77 c N -1.753 116.743 118.600 -0.173 0.000 3.183 77 c HA 0.286 4.854 4.570 -0.002 0.000 0.285 77 c C 0.437 174.380 174.090 -0.244 0.000 1.313 77 c CA -0.053 56.173 56.329 -0.172 0.000 1.711 77 c CB -1.579 40.982 42.510 0.085 0.000 2.135 77 c HN 0.863 nan 8.230 nan 0.000 0.651 78 H N -0.399 118.721 119.070 0.082 0.000 2.677 78 H HA -0.153 4.402 4.556 -0.002 0.000 0.321 78 H C -0.381 174.970 175.328 0.039 0.000 1.171 78 H CA 0.381 56.457 56.048 0.047 0.000 1.139 78 H CB -1.689 28.096 29.762 0.038 0.000 1.515 78 H HN 0.443 nan 8.280 nan 0.000 0.423 79 L N 0.468 121.743 121.223 0.088 0.000 2.434 79 L HA 0.453 4.792 4.340 -0.002 0.000 0.260 79 L C -0.045 176.836 176.870 0.017 0.000 0.983 79 L CA -0.948 53.923 54.840 0.053 0.000 0.820 79 L CB 2.214 44.300 42.059 0.044 0.000 1.361 79 L HN 0.240 nan 8.230 nan 0.000 0.410 80 S N -0.645 115.051 115.700 -0.007 0.000 2.523 80 S HA 0.106 4.575 4.470 -0.002 0.000 0.275 80 S C 0.929 175.463 174.600 -0.110 0.000 1.281 80 S CA -0.885 57.285 58.200 -0.050 0.000 1.050 80 S CB 1.276 64.451 63.200 -0.040 0.000 0.937 80 S HN 0.681 nan 8.310 nan 0.000 0.492 81 c N 2.237 120.704 118.600 -0.223 0.000 2.403 81 c HA -0.124 4.444 4.570 -0.002 0.000 0.282 81 c C 3.114 176.964 174.090 -0.399 0.000 1.297 81 c CA 1.361 57.408 56.329 -0.469 0.000 1.785 81 c CB -1.781 40.099 42.510 -1.050 0.000 1.963 81 c HN 1.078 nan 8.230 nan 0.000 0.507 82 S N 1.183 116.741 115.700 -0.235 0.000 2.423 82 S HA -0.016 4.452 4.470 -0.002 0.000 0.231 82 S C 1.826 176.401 174.600 -0.043 0.000 1.014 82 S CA 1.251 59.388 58.200 -0.105 0.000 0.965 82 S CB -0.326 62.838 63.200 -0.059 0.000 0.785 82 S HN 0.605 nan 8.310 nan 0.000 0.495 83 A N 1.128 123.923 122.820 -0.041 0.000 2.168 83 A HA 0.370 4.688 4.320 -0.002 0.000 0.215 83 A C 1.861 179.451 177.584 0.010 0.000 1.152 83 A CA 0.589 52.622 52.037 -0.007 0.000 0.716 83 A CB -0.531 18.468 19.000 -0.002 0.000 0.794 83 A HN 0.612 nan 8.150 nan 0.000 0.465 84 L N -1.124 120.104 121.223 0.008 0.000 2.653 84 L HA 0.221 4.559 4.340 -0.002 0.000 0.231 84 L C 0.613 177.528 176.870 0.076 0.000 1.153 84 L CA -0.096 54.774 54.840 0.051 0.000 0.933 84 L CB 0.259 42.368 42.059 0.083 0.000 1.175 84 L HN 0.191 nan 8.230 nan 0.000 0.473 85 L N -0.351 120.910 121.223 0.063 0.000 3.168 85 L HA 0.300 4.639 4.340 -0.002 0.000 0.277 85 L C 0.367 177.268 176.870 0.052 0.000 1.245 85 L CA 0.359 55.248 54.840 0.081 0.000 1.035 85 L CB 0.110 42.234 42.059 0.108 0.000 1.399 85 L HN 0.126 nan 8.230 nan 0.000 0.580 86 Q N -0.655 119.170 119.800 0.041 0.000 2.204 86 Q HA 0.233 4.572 4.340 -0.002 0.000 0.254 86 Q C 0.281 176.307 176.000 0.044 0.000 0.981 86 Q CA -0.459 55.364 55.803 0.034 0.000 0.897 86 Q CB 1.274 30.029 28.738 0.027 0.000 1.273 86 Q HN 0.004 nan 8.270 nan 0.000 0.464 87 D N 0.263 120.681 120.400 0.031 0.000 2.178 87 D HA -0.099 4.540 4.640 -0.002 0.000 0.202 87 D C 0.336 176.690 176.300 0.091 0.000 0.974 87 D CA 0.935 54.953 54.000 0.028 0.000 0.841 87 D CB 0.187 40.968 40.800 -0.031 0.000 0.953 87 D HN 0.340 nan 8.370 nan 0.000 0.478 88 N N 1.133 119.875 118.700 0.069 0.000 2.458 88 N HA 0.046 4.784 4.740 -0.002 0.000 0.270 88 N C 0.815 176.374 175.510 0.081 0.000 1.102 88 N CA -0.086 53.016 53.050 0.087 0.000 0.967 88 N CB 1.018 39.533 38.487 0.047 0.000 1.078 88 N HN 0.101 nan 8.380 nan 0.000 0.471 89 I N 1.039 121.661 120.570 0.087 0.000 3.928 89 I HA 0.268 4.437 4.170 -0.002 0.000 0.335 89 I C 1.469 177.593 176.117 0.012 0.000 1.325 89 I CA -0.312 61.004 61.300 0.026 0.000 1.107 89 I CB 0.197 38.159 38.000 -0.064 0.000 1.014 89 I HN 0.321 nan 8.210 nan 0.000 0.400 90 A N 1.462 124.286 122.820 0.007 0.000 2.024 90 A HA -0.210 4.109 4.320 -0.002 0.000 0.220 90 A C 1.814 179.384 177.584 -0.023 0.000 1.164 90 A CA 2.155 54.180 52.037 -0.019 0.000 0.643 90 A CB -0.513 18.480 19.000 -0.011 0.000 0.806 90 A HN 0.473 nan 8.150 nan 0.000 0.451 91 D N -0.536 119.865 120.400 0.000 0.000 2.162 91 D HA 0.108 4.747 4.640 -0.002 0.000 0.203 91 D C 2.224 178.529 176.300 0.009 0.000 0.967 91 D CA 1.309 55.312 54.000 0.004 0.000 0.840 91 D CB -0.250 40.560 40.800 0.016 0.000 0.972 91 D HN 0.388 nan 8.370 nan 0.000 0.482 92 A N 0.205 123.052 122.820 0.046 0.000 1.968 92 A HA -0.050 4.268 4.320 -0.002 0.000 0.217 92 A C 2.390 180.027 177.584 0.089 0.000 1.169 92 A CA 0.723 52.834 52.037 0.123 0.000 0.638 92 A CB -0.496 18.611 19.000 0.177 0.000 0.812 92 A HN 0.122 nan 8.150 nan 0.000 0.446 93 V N -0.209 119.719 119.914 0.024 0.000 2.358 93 V HA -0.197 3.921 4.120 -0.002 0.000 0.246 93 V C 3.024 178.904 176.094 -0.358 0.000 1.047 93 V CA 1.788 63.944 62.300 -0.240 0.000 1.035 93 V CB -0.913 30.784 31.823 -0.210 0.000 0.658 93 V HN 0.599 nan 8.190 nan 0.000 0.452 94 A N -1.090 121.601 122.820 -0.214 0.000 1.877 94 A HA -0.286 4.033 4.320 -0.002 0.000 0.216 94 A C 2.416 179.881 177.584 -0.198 0.000 1.186 94 A CA 2.041 53.959 52.037 -0.199 0.000 0.620 94 A CB -1.281 17.660 19.000 -0.099 0.000 0.822 94 A HN 0.600 nan 8.150 nan 0.000 0.443 95 c N -0.977 117.538 118.600 -0.141 0.000 2.422 95 c HA -0.036 4.532 4.570 -0.002 0.000 0.279 95 c C 2.476 176.403 174.090 -0.271 0.000 1.305 95 c CA 1.222 57.475 56.329 -0.126 0.000 1.757 95 c CB -1.468 41.020 42.510 -0.036 0.000 1.962 95 c HN 0.575 nan 8.230 nan 0.000 0.499 96 L N 1.727 122.721 121.223 -0.381 0.000 2.027 96 L HA -0.059 4.280 4.340 -0.002 0.000 0.206 96 L C 2.553 179.090 176.870 -0.555 0.000 1.074 96 L CA 1.992 56.482 54.840 -0.582 0.000 0.745 96 L CB -0.860 40.608 42.059 -0.985 0.000 0.898 96 L HN 0.326 nan 8.230 nan 0.000 0.433 97 K N -0.763 119.287 120.400 -0.583 0.000 2.103 97 K HA -0.249 4.070 4.320 -0.002 0.000 0.207 97 K C 2.213 178.729 176.600 -0.139 0.000 1.048 97 K CA 1.554 57.540 56.287 -0.502 0.000 0.930 97 K CB -0.333 31.696 32.500 -0.785 0.000 0.716 97 K HN 0.171 nan 8.250 nan 0.000 0.444 98 R N 1.707 122.104 120.500 -0.171 0.000 2.073 98 R HA -0.105 4.234 4.340 -0.002 0.000 0.234 98 R C 1.975 178.189 176.300 -0.144 0.000 1.134 98 R CA 1.424 57.485 56.100 -0.065 0.000 0.952 98 R CB -0.804 29.483 30.300 -0.023 0.000 0.850 98 R HN -0.013 nan 8.270 nan 0.000 0.433 99 V N -0.180 119.450 119.914 -0.474 0.000 2.392 99 V HA -0.178 3.940 4.120 -0.002 0.000 0.249 99 V C 2.215 178.114 176.094 -0.324 0.000 1.059 99 V CA 1.776 63.555 62.300 -0.869 0.000 1.051 99 V CB -0.400 30.770 31.823 -1.089 0.000 0.658 99 V HN 0.251 nan 8.190 nan 0.000 0.455 100 V N -0.594 119.215 119.914 -0.174 0.000 3.041 100 V HA 0.007 4.126 4.120 -0.002 0.000 0.260 100 V C 2.029 178.147 176.094 0.040 0.000 1.105 100 V CA 1.057 63.347 62.300 -0.018 0.000 1.125 100 V CB -0.501 31.411 31.823 0.148 0.000 0.730 100 V HN 0.403 nan 8.190 nan 0.000 0.479 101 R N 0.364 120.899 120.500 0.059 0.000 2.823 101 R HA 0.091 4.429 4.340 -0.002 0.000 0.250 101 R C -0.417 175.915 176.300 0.053 0.000 1.332 101 R CA -0.060 56.080 56.100 0.066 0.000 1.259 101 R CB -0.189 30.171 30.300 0.099 0.000 1.225 101 R HN 0.487 nan 8.270 nan 0.000 0.545 102 D N -1.423 119.005 120.400 0.047 0.000 2.494 102 D HA 0.198 4.837 4.640 -0.002 0.000 0.259 102 D C -1.503 174.811 176.300 0.023 0.000 1.109 102 D CA -1.947 52.089 54.000 0.060 0.000 1.040 102 D CB 1.101 41.964 40.800 0.105 0.000 1.175 102 D HN -0.234 nan 8.370 nan 0.000 0.584 103 P HA -0.154 nan 4.420 nan 0.000 0.215 103 P C 1.081 178.378 177.300 -0.005 0.000 1.157 103 P CA 1.333 64.436 63.100 0.006 0.000 0.874 103 P CB 0.365 32.070 31.700 0.009 0.000 0.790 104 Q N -1.207 118.594 119.800 0.001 0.000 2.187 104 Q HA 0.070 4.409 4.340 -0.002 0.000 0.199 104 Q C 1.237 177.212 176.000 -0.042 0.000 0.957 104 Q CA 0.983 56.781 55.803 -0.008 0.000 0.857 104 Q CB -0.259 28.485 28.738 0.011 0.000 0.929 104 Q HN 0.201 nan 8.270 nan 0.000 0.453 105 G N 0.989 109.762 108.800 -0.045 0.000 2.527 105 G HA2 -0.382 3.576 3.960 -0.002 0.000 0.268 105 G HA3 -0.382 3.576 3.960 -0.002 0.000 0.268 105 G C 0.492 175.300 174.900 -0.153 0.000 1.175 105 G CA 0.107 45.151 45.100 -0.093 0.000 0.962 105 G HN 0.434 nan 8.290 nan 0.000 0.560 106 I N 1.376 121.741 120.570 -0.341 0.000 2.567 106 I HA -0.072 4.097 4.170 -0.002 0.000 0.257 106 I C 2.825 178.688 176.117 -0.424 0.000 1.184 106 I CA 1.942 62.894 61.300 -0.580 0.000 1.451 106 I CB -0.200 37.040 38.000 -1.266 0.000 1.089 106 I HN 0.511 nan 8.210 nan 0.000 0.441 107 R N 0.546 120.907 120.500 -0.233 0.000 2.200 107 R HA -0.180 4.159 4.340 -0.002 0.000 0.234 107 R C 2.292 178.666 176.300 0.123 0.000 1.127 107 R CA 1.079 57.223 56.100 0.074 0.000 0.989 107 R CB -0.458 29.895 30.300 0.088 0.000 0.869 107 R HN 0.501 nan 8.270 nan 0.000 0.459 108 A N 0.849 123.716 122.820 0.077 0.000 1.986 108 A HA -0.164 4.154 4.320 -0.002 0.000 0.220 108 A C 0.607 178.280 177.584 0.148 0.000 1.171 108 A CA 1.157 53.261 52.037 0.111 0.000 0.640 108 A CB -0.492 18.575 19.000 0.111 0.000 0.811 108 A HN 0.355 nan 8.150 nan 0.000 0.451 109 H N -0.285 118.821 119.070 0.059 0.000 2.846 109 H HA 0.255 4.810 4.556 -0.003 0.000 0.278 109 H C 1.169 176.607 175.328 0.182 0.000 1.117 109 H CA -0.284 55.838 56.048 0.122 0.000 1.406 109 H CB 1.196 31.040 29.762 0.136 0.000 1.445 109 H HN 0.120 nan 8.280 nan 0.000 0.469 110 V N 3.342 123.364 119.914 0.180 0.000 2.392 110 V HA -0.322 3.796 4.120 -0.002 0.000 0.249 110 V C 2.533 178.704 176.094 0.129 0.000 1.059 110 V CA 1.997 64.376 62.300 0.132 0.000 1.051 110 V CB -0.733 31.131 31.823 0.068 0.000 0.658 110 V HN 0.830 nan 8.190 nan 0.000 0.455 111 A N -0.531 122.392 122.820 0.171 0.000 1.892 111 A HA -0.317 4.002 4.320 -0.002 0.000 0.218 111 A C 1.990 179.638 177.584 0.106 0.000 1.188 111 A CA 2.253 54.377 52.037 0.146 0.000 0.631 111 A CB -1.037 18.112 19.000 0.249 0.000 0.822 111 A HN 0.783 nan 8.150 nan 0.000 0.447 112 W N 0.233 121.559 121.300 0.044 0.000 2.425 112 W HA -0.059 4.599 4.660 -0.003 0.000 0.277 112 W C 2.280 178.754 176.519 -0.075 0.000 1.231 112 W CA 1.404 58.735 57.345 -0.024 0.000 1.248 112 W CB -0.016 29.438 29.460 -0.010 0.000 1.117 112 W HN 0.221 nan 8.180 nan 0.000 0.568 113 R N -0.035 120.484 120.500 0.032 0.000 2.062 113 R HA -0.074 4.265 4.340 -0.002 0.000 0.229 113 R C 1.522 177.641 176.300 -0.302 0.000 1.128 113 R CA 1.828 57.827 56.100 -0.170 0.000 0.960 113 R CB -0.590 29.746 30.300 0.060 0.000 0.855 113 R HN 0.351 nan 8.270 nan 0.000 0.432 114 N N -0.388 118.177 118.700 -0.226 0.000 2.412 114 N HA 0.016 4.754 4.740 -0.002 0.000 0.184 114 N C 1.126 176.395 175.510 -0.401 0.000 1.101 114 N CA 0.082 52.978 53.050 -0.256 0.000 0.881 114 N CB 0.437 38.821 38.487 -0.173 0.000 0.969 114 N HN -0.083 nan 8.380 nan 0.000 0.459 115 R N -0.810 119.374 120.500 -0.527 0.000 2.517 115 R HA 0.324 4.663 4.340 -0.002 0.000 0.265 115 R C 0.564 176.474 176.300 -0.651 0.000 0.921 115 R CA 0.231 55.849 56.100 -0.803 0.000 1.054 115 R CB -0.000 29.501 30.300 -1.330 0.000 1.340 115 R HN 0.230 nan 8.270 nan 0.000 0.551 116 c N -0.889 117.299 118.600 -0.686 0.000 3.060 116 c HA 0.210 4.779 4.570 -0.002 0.000 0.548 116 c C 1.022 174.585 174.090 -0.878 0.000 1.317 116 c CA -0.472 55.429 56.329 -0.713 0.000 2.592 116 c CB -0.005 42.016 42.510 -0.815 0.000 3.519 116 c HN 0.332 nan 8.230 nan 0.000 0.524 117 Q N 2.399 121.352 119.800 -1.412 0.000 2.269 117 Q HA 0.026 4.364 4.340 -0.002 0.000 0.300 117 Q C 0.243 175.944 176.000 -0.497 0.000 1.070 117 Q CA 1.144 56.258 55.803 -1.148 0.000 0.957 117 Q CB 0.049 28.117 28.738 -1.115 0.000 1.131 117 Q HN 0.499 nan 8.270 nan 0.000 0.377 118 N N 1.561 120.087 118.700 -0.290 0.000 2.828 118 N HA -0.195 4.544 4.740 -0.002 0.000 0.248 118 N C -1.208 174.218 175.510 -0.139 0.000 1.044 118 N CA 1.455 54.408 53.050 -0.162 0.000 0.851 118 N CB -0.716 37.687 38.487 -0.140 0.000 1.136 118 N HN 0.663 nan 8.380 nan 0.000 0.572 119 R N 0.133 120.535 120.500 -0.163 0.000 2.828 119 R HA 0.345 4.684 4.340 -0.002 0.000 0.264 119 R C -0.278 175.996 176.300 -0.043 0.000 1.022 119 R CA -0.830 55.208 56.100 -0.103 0.000 1.021 119 R CB 1.084 31.309 30.300 -0.125 0.000 1.163 119 R HN -0.009 nan 8.270 nan 0.000 0.494 120 D N 1.690 122.088 120.400 -0.004 0.000 2.343 120 D HA 0.061 4.700 4.640 -0.002 0.000 0.255 120 D C 0.181 176.536 176.300 0.091 0.000 1.187 120 D CA 0.159 54.179 54.000 0.033 0.000 0.875 120 D CB 1.274 42.090 40.800 0.027 0.000 1.136 120 D HN 0.374 nan 8.370 nan 0.000 0.469 121 V N 1.997 121.989 119.914 0.130 0.000 2.988 121 V HA 0.318 4.437 4.120 -0.002 0.000 0.356 121 V C 1.557 177.817 176.094 0.276 0.000 1.380 121 V CA -0.437 62.031 62.300 0.279 0.000 1.184 121 V CB -0.013 31.959 31.823 0.249 0.000 1.204 121 V HN 0.371 nan 8.190 nan 0.000 0.530 122 R N 1.315 121.908 120.500 0.155 0.000 2.189 122 R HA -0.079 4.260 4.340 -0.002 0.000 0.223 122 R C 2.346 178.714 176.300 0.113 0.000 1.092 122 R CA 1.559 57.732 56.100 0.122 0.000 0.989 122 R CB -0.065 30.278 30.300 0.072 0.000 0.876 122 R HN 0.869 nan 8.270 nan 0.000 0.457 123 Q N -0.095 119.750 119.800 0.076 0.000 2.226 123 Q HA -0.201 4.138 4.340 -0.002 0.000 0.204 123 Q C 1.025 177.008 176.000 -0.029 0.000 0.975 123 Q CA 1.490 57.280 55.803 -0.022 0.000 0.866 123 Q CB -0.313 28.349 28.738 -0.127 0.000 0.915 123 Q HN 0.415 nan 8.270 nan 0.000 0.440 124 Y N 1.290 121.658 120.300 0.112 0.000 2.403 124 Y HA -0.112 4.436 4.550 -0.003 0.000 0.291 124 Y C 2.211 178.178 175.900 0.113 0.000 1.143 124 Y CA 1.411 59.596 58.100 0.143 0.000 1.257 124 Y CB 0.393 38.964 38.460 0.186 0.000 0.984 124 Y HN 0.231 nan 8.280 nan 0.000 0.550 125 V N -3.998 116.049 119.914 0.221 0.000 3.477 125 V HA 0.230 4.349 4.120 -0.002 0.000 0.297 125 V C 0.189 176.339 176.094 0.093 0.000 1.433 125 V CA -0.357 62.030 62.300 0.145 0.000 1.052 125 V CB -0.003 31.899 31.823 0.132 0.000 0.895 125 V HN -0.131 nan 8.190 nan 0.000 0.438 126 Q N 2.227 122.074 119.800 0.079 0.000 2.262 126 Q HA 0.497 4.836 4.340 -0.002 0.000 0.272 126 Q C 1.303 177.327 176.000 0.040 0.000 1.076 126 Q CA 1.212 57.045 55.803 0.050 0.000 0.905 126 Q CB 0.343 29.102 28.738 0.034 0.000 1.182 126 Q HN 0.918 nan 8.270 nan 0.000 0.390 127 G N 1.732 110.554 108.800 0.037 0.000 2.213 127 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.226 127 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.226 127 G C 0.934 175.855 174.900 0.034 0.000 0.992 127 G CA 0.034 45.153 45.100 0.031 0.000 0.632 127 G HN 0.638 nan 8.290 nan 0.000 0.511 128 c N 1.447 120.073 118.600 0.042 0.000 2.500 128 c HA 0.474 5.043 4.570 -0.002 0.000 0.273 128 c C 2.408 176.520 174.090 0.036 0.000 1.428 128 c CA 0.819 57.173 56.329 0.042 0.000 1.766 128 c CB -1.125 41.417 42.510 0.052 0.000 1.817 128 c HN 2.079 nan 8.230 nan 0.000 0.543 129 G N 1.321 110.142 108.800 0.035 0.000 2.283 129 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.280 129 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.280 129 G C 0.114 175.032 174.900 0.031 0.000 1.029 129 G CA 0.595 45.713 45.100 0.030 0.000 0.840 129 G HN 0.707 nan 8.290 nan 0.000 0.505 130 V N 0.000 119.937 119.914 0.038 0.000 2.409 130 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 130 V CA 0.000 62.323 62.300 0.039 0.000 1.235 130 V CB 0.000 31.850 31.823 0.046 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556