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 1gez_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELSR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV 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 0.000 176.578 176.600 -0.036 0.000 0.988 1 K CA 0.000 56.229 56.287 -0.096 0.000 0.838 1 K CB 0.000 32.358 32.500 -0.237 0.000 1.064 2 V N 4.850 124.735 119.914 -0.049 0.000 2.313 2 V HA 0.411 4.534 4.120 0.005 0.000 0.278 2 V C -0.324 175.793 176.094 0.038 0.000 1.017 2 V CA -0.588 61.746 62.300 0.056 0.000 0.823 2 V CB 0.331 32.181 31.823 0.045 0.000 1.010 2 V HN 0.571 nan 8.190 nan 0.000 0.443 3 F N 2.471 122.430 119.950 0.016 0.000 2.450 3 F HA 0.257 4.786 4.527 0.004 0.000 0.339 3 F C 1.179 176.954 175.800 -0.041 0.000 1.146 3 F CA 0.119 58.092 58.000 -0.045 0.000 1.267 3 F CB 0.667 39.589 39.000 -0.131 0.000 1.178 3 F HN 0.456 nan 8.300 nan 0.000 0.585 4 E N 1.682 121.949 120.200 0.111 0.000 2.319 4 E HA 0.171 4.524 4.350 0.005 0.000 0.268 4 E C 0.946 177.503 176.600 -0.071 0.000 1.050 4 E CA -0.607 55.822 56.400 0.047 0.000 0.878 4 E CB 1.301 31.014 29.700 0.023 0.000 1.066 4 E HN 0.551 nan 8.360 nan 0.000 0.406 5 R N 1.564 122.001 120.500 -0.104 0.000 2.154 5 R HA -0.263 4.080 4.340 0.005 0.000 0.236 5 R C 1.830 178.027 176.300 -0.173 0.000 1.121 5 R CA 2.575 58.536 56.100 -0.231 0.000 0.915 5 R CB -0.586 29.716 30.300 0.002 0.000 0.856 5 R HN 0.689 nan 8.270 nan 0.000 0.431 6 c N 0.481 119.044 118.600 -0.060 0.000 2.425 6 c HA -0.046 4.527 4.570 0.005 0.000 0.277 6 c C 2.586 176.659 174.090 -0.028 0.000 1.280 6 c CA 0.837 57.146 56.329 -0.033 0.000 1.744 6 c CB -0.956 41.550 42.510 -0.007 0.000 1.989 6 c HN 0.677 nan 8.230 nan 0.000 0.491 7 E N 0.662 120.860 120.200 -0.004 0.000 2.058 7 E HA -0.264 4.089 4.350 0.005 0.000 0.194 7 E C 2.046 178.691 176.600 0.075 0.000 0.997 7 E CA 1.309 57.743 56.400 0.057 0.000 0.801 7 E CB -0.214 29.543 29.700 0.095 0.000 0.746 7 E HN 0.518 nan 8.360 nan 0.000 0.450 8 L N 1.083 122.295 121.223 -0.018 0.000 2.056 8 L HA -0.164 4.179 4.340 0.005 0.000 0.207 8 L C 2.548 179.281 176.870 -0.228 0.000 1.078 8 L CA 2.386 57.060 54.840 -0.278 0.000 0.749 8 L CB -0.747 40.965 42.059 -0.579 0.000 0.901 8 L HN 0.250 nan 8.230 nan 0.000 0.433 9 S N -0.716 114.895 115.700 -0.148 0.000 2.382 9 S HA -0.231 4.242 4.470 0.005 0.000 0.228 9 S C 2.146 176.718 174.600 -0.047 0.000 1.027 9 S CA 1.164 59.320 58.200 -0.074 0.000 0.991 9 S CB -0.622 62.565 63.200 -0.023 0.000 0.823 9 S HN 0.546 nan 8.310 nan 0.000 0.469 10 R N 0.557 121.037 120.500 -0.034 0.000 2.090 10 R HA 0.019 4.362 4.340 0.005 0.000 0.228 10 R C 2.537 178.821 176.300 -0.025 0.000 1.110 10 R CA 1.629 57.720 56.100 -0.016 0.000 0.973 10 R CB -0.886 29.415 30.300 0.001 0.000 0.869 10 R HN 0.474 nan 8.270 nan 0.000 0.440 11 T N 1.748 116.280 114.554 -0.036 0.000 2.708 11 T HA -0.085 4.268 4.350 0.005 0.000 0.266 11 T C 1.895 176.536 174.700 -0.098 0.000 1.037 11 T CA 1.031 63.106 62.100 -0.041 0.000 1.146 11 T CB -0.124 68.734 68.868 -0.017 0.000 0.865 11 T HN 0.118 nan 8.240 nan 0.000 0.435 12 L N 0.535 121.671 121.223 -0.145 0.000 2.046 12 L HA -0.078 4.265 4.340 0.005 0.000 0.208 12 L C 2.724 179.524 176.870 -0.117 0.000 1.077 12 L CA 1.346 56.089 54.840 -0.162 0.000 0.747 12 L CB -0.443 41.521 42.059 -0.158 0.000 0.896 12 L HN 0.205 nan 8.230 nan 0.000 0.432 13 K N 0.268 120.632 120.400 -0.061 0.000 2.057 13 K HA -0.179 4.144 4.320 0.005 0.000 0.207 13 K C 2.307 178.889 176.600 -0.030 0.000 1.049 13 K CA 1.279 57.550 56.287 -0.026 0.000 0.931 13 K CB 0.026 32.525 32.500 -0.001 0.000 0.714 13 K HN 0.163 nan 8.250 nan 0.000 0.440 14 R N 0.240 120.720 120.500 -0.033 0.000 2.120 14 R HA -0.070 4.273 4.340 0.005 0.000 0.234 14 R C 1.965 178.240 176.300 -0.040 0.000 1.123 14 R CA 1.032 57.116 56.100 -0.026 0.000 0.975 14 R CB -0.156 30.134 30.300 -0.018 0.000 0.866 14 R HN 0.240 nan 8.270 nan 0.000 0.446 15 L N -0.221 120.959 121.223 -0.071 0.000 2.627 15 L HA 0.127 4.470 4.340 0.005 0.000 0.233 15 L C 0.912 177.711 176.870 -0.118 0.000 1.144 15 L CA 0.327 55.108 54.840 -0.098 0.000 0.892 15 L CB 0.230 42.210 42.059 -0.131 0.000 1.039 15 L HN 0.430 nan 8.230 nan 0.000 0.442 16 G N -0.682 108.071 108.800 -0.078 0.000 2.149 16 G HA2 -0.279 3.684 3.960 0.005 0.000 0.235 16 G HA3 -0.279 3.684 3.960 0.005 0.000 0.235 16 G C 0.781 175.654 174.900 -0.045 0.000 1.018 16 G CA 0.210 45.287 45.100 -0.039 0.000 0.728 16 G HN 0.144 nan 8.290 nan 0.000 0.508 17 M N 0.166 119.690 119.600 -0.127 0.000 2.476 17 M HA 0.130 4.613 4.480 0.005 0.000 0.262 17 M C 0.910 177.298 176.300 0.147 0.000 1.111 17 M CA 0.266 55.455 55.300 -0.184 0.000 1.127 17 M CB -0.484 31.760 32.600 -0.593 0.000 1.376 17 M HN 0.269 nan 8.290 nan 0.000 0.465 18 D N 1.346 121.821 120.400 0.125 0.000 2.346 18 D HA 0.264 4.907 4.640 0.005 0.000 0.267 18 D C 1.179 177.591 176.300 0.186 0.000 1.320 18 D CA 1.237 55.341 54.000 0.173 0.000 0.951 18 D CB 0.018 40.880 40.800 0.103 0.000 1.079 18 D HN 0.577 nan 8.370 nan 0.000 0.509 19 G N 3.692 112.627 108.800 0.226 0.000 2.159 19 G HA2 -0.337 3.626 3.960 0.005 0.000 0.256 19 G HA3 -0.337 3.626 3.960 0.005 0.000 0.256 19 G C 0.281 175.282 174.900 0.170 0.000 0.977 19 G CA 0.152 45.343 45.100 0.152 0.000 0.652 19 G HN 0.603 nan 8.290 nan 0.000 0.531 20 Y N 2.527 122.939 120.300 0.186 0.000 2.729 20 Y HA 0.327 4.880 4.550 0.005 0.000 0.331 20 Y C 1.502 177.483 175.900 0.136 0.000 1.208 20 Y CA 0.515 58.713 58.100 0.162 0.000 1.521 20 Y CB 0.326 38.903 38.460 0.195 0.000 1.233 20 Y HN 0.362 nan 8.280 nan 0.000 0.539 21 R N 4.070 124.305 120.500 -0.441 0.000 3.516 21 R HA -0.210 4.133 4.340 0.005 0.000 0.271 21 R C 1.011 177.231 176.300 -0.132 0.000 1.098 21 R CA 0.957 56.875 56.100 -0.303 0.000 0.732 21 R CB -2.274 27.855 30.300 -0.285 0.000 1.152 21 R HN 1.432 nan 8.270 nan 0.000 0.455 22 G N -0.536 108.213 108.800 -0.085 0.000 2.162 22 G HA2 -0.331 3.632 3.960 0.005 0.000 0.260 22 G HA3 -0.331 3.632 3.960 0.005 0.000 0.260 22 G C 0.272 175.133 174.900 -0.065 0.000 0.976 22 G CA 0.405 45.470 45.100 -0.059 0.000 0.655 22 G HN 0.438 nan 8.290 nan 0.000 0.533 23 I N 2.523 123.057 120.570 -0.059 0.000 2.297 23 I HA 0.384 4.557 4.170 0.005 0.000 0.291 23 I C 1.200 177.297 176.117 -0.034 0.000 1.033 23 I CA -0.202 60.989 61.300 -0.182 0.000 1.253 23 I CB 1.400 39.094 38.000 -0.509 0.000 1.396 23 I HN 0.321 nan 8.210 nan 0.000 0.476 24 S N 5.559 121.242 115.700 -0.029 0.000 2.584 24 S HA 0.082 4.555 4.470 0.005 0.000 0.270 24 S C 0.971 175.667 174.600 0.161 0.000 1.346 24 S CA -0.612 57.635 58.200 0.078 0.000 1.018 24 S CB 1.128 64.369 63.200 0.069 0.000 0.899 24 S HN 0.608 nan 8.310 nan 0.000 0.542 25 L N 2.189 123.548 121.223 0.227 0.000 2.083 25 L HA 0.052 4.395 4.340 0.005 0.000 0.209 25 L C 2.634 179.643 176.870 0.233 0.000 1.083 25 L CA 2.298 57.309 54.840 0.284 0.000 0.752 25 L CB -1.554 40.610 42.059 0.175 0.000 0.899 25 L HN 0.964 nan 8.230 nan 0.000 0.433 26 A N -0.736 122.191 122.820 0.178 0.000 1.972 26 A HA -0.219 4.104 4.320 0.005 0.000 0.219 26 A C 2.143 179.822 177.584 0.159 0.000 1.169 26 A CA 1.855 54.010 52.037 0.196 0.000 0.635 26 A CB -0.708 18.413 19.000 0.203 0.000 0.810 26 A HN 0.624 nan 8.150 nan 0.000 0.446 27 N N -1.107 117.659 118.700 0.110 0.000 2.142 27 N HA -0.167 4.576 4.740 0.005 0.000 0.186 27 N C 1.662 177.186 175.510 0.024 0.000 1.023 27 N CA 1.457 54.562 53.050 0.092 0.000 0.852 27 N CB -0.341 38.138 38.487 -0.013 0.000 0.998 27 N HN 0.774 nan 8.380 nan 0.000 0.424 28 W N 1.251 122.546 121.300 -0.008 0.000 2.363 28 W HA -0.004 4.659 4.660 0.004 0.000 0.296 28 W C 2.443 178.970 176.519 0.015 0.000 1.212 28 W CA 0.167 57.467 57.345 -0.075 0.000 1.260 28 W CB -0.132 29.274 29.460 -0.090 0.000 1.131 28 W HN 0.015 nan 8.180 nan 0.000 0.530 29 M N -0.833 118.910 119.600 0.237 0.000 2.132 29 M HA -0.188 4.295 4.480 0.005 0.000 0.263 29 M C 2.218 178.493 176.300 -0.042 0.000 1.065 29 M CA 1.227 56.618 55.300 0.151 0.000 1.122 29 M CB -1.925 30.773 32.600 0.164 0.000 1.365 29 M HN 0.198 nan 8.290 nan 0.000 0.411 30 c N 0.596 119.006 118.600 -0.316 0.000 2.425 30 c HA -0.150 4.423 4.570 0.005 0.000 0.277 30 c C 2.804 176.855 174.090 -0.065 0.000 1.280 30 c CA 0.793 56.746 56.329 -0.627 0.000 1.744 30 c CB -1.245 40.980 42.510 -0.475 0.000 1.989 30 c HN 0.517 nan 8.230 nan 0.000 0.491 31 L N 2.052 123.321 121.223 0.077 0.000 1.994 31 L HA 0.088 4.431 4.340 0.005 0.000 0.208 31 L C 2.673 179.608 176.870 0.108 0.000 1.071 31 L CA 2.685 57.587 54.840 0.104 0.000 0.745 31 L CB -1.049 40.967 42.059 -0.071 0.000 0.892 31 L HN 0.318 nan 8.230 nan 0.000 0.431 32 A N -0.584 122.355 122.820 0.197 0.000 1.933 32 A HA -0.244 4.079 4.320 0.005 0.000 0.218 32 A C 2.307 179.856 177.584 -0.057 0.000 1.175 32 A CA 1.929 54.047 52.037 0.135 0.000 0.628 32 A CB -0.630 18.460 19.000 0.149 0.000 0.814 32 A HN 0.483 nan 8.150 nan 0.000 0.444 33 K N -0.648 119.641 120.400 -0.184 0.000 2.002 33 K HA -0.169 4.154 4.320 0.005 0.000 0.209 33 K C 1.558 177.783 176.600 -0.626 0.000 1.048 33 K CA 1.951 57.786 56.287 -0.754 0.000 0.930 33 K CB -0.694 31.397 32.500 -0.682 0.000 0.714 33 K HN 0.620 nan 8.250 nan 0.000 0.438 34 W N 1.108 122.316 121.300 -0.154 0.000 2.584 34 W HA 0.038 4.699 4.660 0.002 0.000 0.264 34 W C 2.042 178.536 176.519 -0.042 0.000 1.264 34 W CA 0.290 57.584 57.345 -0.085 0.000 1.306 34 W CB 0.238 29.662 29.460 -0.060 0.000 1.110 34 W HN 0.130 nan 8.180 nan 0.000 0.606 35 E N -0.433 119.847 120.200 0.134 0.000 2.112 35 E HA -0.099 4.254 4.350 0.005 0.000 0.190 35 E C 1.894 178.531 176.600 0.062 0.000 0.979 35 E CA 1.738 58.215 56.400 0.127 0.000 0.814 35 E CB -0.279 29.497 29.700 0.127 0.000 0.762 35 E HN 0.324 nan 8.360 nan 0.000 0.460 36 S N -2.686 112.997 115.700 -0.028 0.000 2.820 36 S HA 0.310 4.783 4.470 0.005 0.000 0.265 36 S C 1.204 175.732 174.600 -0.119 0.000 1.043 36 S CA 0.437 58.611 58.200 -0.043 0.000 1.245 36 S CB 0.886 64.074 63.200 -0.020 0.000 1.187 36 S HN 0.222 nan 8.310 nan 0.000 0.673 37 G N 1.488 110.120 108.800 -0.281 0.000 2.198 37 G HA2 -0.315 3.648 3.960 0.005 0.000 0.257 37 G HA3 -0.315 3.648 3.960 0.005 0.000 0.257 37 G C 0.260 174.982 174.900 -0.297 0.000 1.042 37 G CA 0.040 44.888 45.100 -0.420 0.000 0.791 37 G HN 1.075 nan 8.290 nan 0.000 0.502 38 Y N -3.036 117.220 120.300 -0.074 0.000 4.032 38 Y HA -0.253 4.301 4.550 0.006 0.000 0.230 38 Y C 0.963 176.887 175.900 0.041 0.000 1.202 38 Y CA 0.460 58.534 58.100 -0.044 0.000 1.878 38 Y CB -1.737 36.733 38.460 0.017 0.000 1.586 38 Y HN 0.590 nan 8.280 nan 0.000 0.673 39 N N 1.201 119.963 118.700 0.104 0.000 2.469 39 N HA 0.197 4.940 4.740 0.005 0.000 0.253 39 N C 0.850 176.400 175.510 0.066 0.000 0.970 39 N CA 0.257 53.360 53.050 0.089 0.000 0.940 39 N CB 1.281 39.791 38.487 0.039 0.000 1.128 39 N HN 0.217 nan 8.380 nan 0.000 0.503 40 T N 0.962 115.576 114.554 0.099 0.000 2.995 40 T HA -0.133 4.220 4.350 0.005 0.000 0.269 40 T C 1.271 176.012 174.700 0.069 0.000 1.091 40 T CA 0.869 63.014 62.100 0.075 0.000 1.128 40 T CB -0.116 68.824 68.868 0.119 0.000 0.891 40 T HN 0.686 nan 8.240 nan 0.000 0.492 41 R N 1.157 121.695 120.500 0.063 0.000 2.393 41 R HA 0.628 4.971 4.340 0.005 0.000 0.244 41 R C 0.646 176.985 176.300 0.065 0.000 0.920 41 R CA -0.192 55.949 56.100 0.068 0.000 1.076 41 R CB -0.118 30.211 30.300 0.050 0.000 1.119 41 R HN 0.299 nan 8.270 nan 0.000 0.524 42 A N 1.644 124.498 122.820 0.057 0.000 2.477 42 A HA 0.315 4.638 4.320 0.005 0.000 0.246 42 A C 0.124 177.730 177.584 0.036 0.000 1.078 42 A CA 0.378 52.440 52.037 0.042 0.000 0.770 42 A CB 0.288 19.308 19.000 0.035 0.000 1.011 42 A HN 0.546 nan 8.150 nan 0.000 0.494 43 T N -0.179 114.374 114.554 -0.000 0.000 2.909 43 T HA 0.620 4.973 4.350 0.005 0.000 0.299 43 T C -0.941 173.726 174.700 -0.056 0.000 1.073 43 T CA -0.880 61.168 62.100 -0.086 0.000 0.999 43 T CB 1.560 70.356 68.868 -0.120 0.000 1.098 43 T HN 0.655 nan 8.240 nan 0.000 0.477 44 N N 0.950 119.599 118.700 -0.084 0.000 2.500 44 N HA 0.332 5.075 4.740 0.005 0.000 0.291 44 N C -1.813 173.705 175.510 0.012 0.000 1.092 44 N CA -0.700 52.346 53.050 -0.006 0.000 0.890 44 N CB 1.336 39.833 38.487 0.018 0.000 1.466 44 N HN 0.814 nan 8.380 nan 0.000 0.507 45 Y N 2.978 123.238 120.300 -0.068 0.000 2.319 45 Y HA 0.415 4.967 4.550 0.004 0.000 0.328 45 Y C -0.390 175.500 175.900 -0.018 0.000 1.133 45 Y CA -0.391 57.679 58.100 -0.051 0.000 1.265 45 Y CB 0.754 39.194 38.460 -0.034 0.000 1.218 45 Y HN 0.465 nan 8.280 nan 0.000 0.508 46 N N 5.670 123.966 118.700 -0.674 0.000 2.621 46 N HA 0.207 4.950 4.740 0.005 0.000 0.237 46 N C 0.288 175.301 175.510 -0.828 0.000 0.997 46 N CA 0.203 52.947 53.050 -0.509 0.000 0.918 46 N CB 1.721 40.050 38.487 -0.263 0.000 1.122 46 N HN 0.882 nan 8.380 nan 0.000 0.510 47 A N 1.929 124.367 122.820 -0.637 0.000 2.024 47 A HA -0.095 4.228 4.320 0.005 0.000 0.220 47 A C 2.062 179.532 177.584 -0.190 0.000 1.164 47 A CA 1.975 53.798 52.037 -0.357 0.000 0.643 47 A CB -0.566 18.418 19.000 -0.028 0.000 0.806 47 A HN 0.606 nan 8.150 nan 0.000 0.451 48 G N 0.347 109.050 108.800 -0.163 0.000 2.421 48 G HA2 -0.213 3.750 3.960 0.005 0.000 0.216 48 G HA3 -0.213 3.750 3.960 0.005 0.000 0.216 48 G C 1.086 175.935 174.900 -0.086 0.000 1.171 48 G CA 1.402 46.448 45.100 -0.090 0.000 0.775 48 G HN 0.705 nan 8.290 nan 0.000 0.543 49 D N -1.520 118.807 120.400 -0.122 0.000 2.469 49 D HA 0.057 4.700 4.640 0.005 0.000 0.215 49 D C 0.961 177.204 176.300 -0.095 0.000 1.154 49 D CA -0.439 53.508 54.000 -0.089 0.000 0.832 49 D CB -0.196 40.562 40.800 -0.070 0.000 1.008 49 D HN 0.277 nan 8.370 nan 0.000 0.506 50 R N -0.030 120.378 120.500 -0.154 0.000 3.878 50 R HA -0.141 4.202 4.340 0.005 0.000 0.330 50 R C -0.016 176.290 176.300 0.010 0.000 1.186 50 R CA 0.997 57.067 56.100 -0.050 0.000 0.885 50 R CB -2.838 27.507 30.300 0.075 0.000 1.377 50 R HN 0.508 nan 8.270 nan 0.000 0.523 51 S N -0.955 114.683 115.700 -0.103 0.000 2.745 51 S HA 0.745 5.218 4.470 0.005 0.000 0.292 51 S C 0.115 174.724 174.600 0.016 0.000 1.133 51 S CA -0.530 57.669 58.200 -0.002 0.000 0.998 51 S CB 2.813 65.993 63.200 -0.033 0.000 1.087 51 S HN 0.101 nan 8.310 nan 0.000 0.551 52 T N 1.351 115.964 114.554 0.099 0.000 2.912 52 T HA 0.488 4.841 4.350 0.005 0.000 0.299 52 T C -1.798 172.850 174.700 -0.086 0.000 1.052 52 T CA -0.731 61.355 62.100 -0.024 0.000 0.996 52 T CB 1.452 70.248 68.868 -0.120 0.000 1.070 52 T HN 0.643 nan 8.240 nan 0.000 0.465 53 D N 1.634 121.942 120.400 -0.153 0.000 2.177 53 D HA 0.410 5.053 4.640 0.005 0.000 0.247 53 D C -0.927 175.271 176.300 -0.170 0.000 1.063 53 D CA -0.030 53.974 54.000 0.006 0.000 0.867 53 D CB 1.245 42.099 40.800 0.091 0.000 1.168 53 D HN 0.432 nan 8.370 nan 0.000 0.445 54 Y N 0.188 120.594 120.300 0.175 0.000 2.425 54 Y HA 0.496 5.050 4.550 0.006 0.000 0.344 54 Y C 1.126 177.108 175.900 0.136 0.000 0.969 54 Y CA -0.377 57.809 58.100 0.143 0.000 1.052 54 Y CB 2.210 40.750 38.460 0.133 0.000 1.215 54 Y HN 0.662 nan 8.280 nan 0.000 0.451 55 G N 1.926 110.871 108.800 0.242 0.000 2.693 55 G HA2 -0.306 3.657 3.960 0.005 0.000 0.226 55 G HA3 -0.306 3.657 3.960 0.005 0.000 0.226 55 G C 0.602 175.528 174.900 0.044 0.000 1.354 55 G CA -0.013 45.168 45.100 0.135 0.000 0.873 55 G HN 0.865 nan 8.290 nan 0.000 0.562 56 I N -0.453 120.057 120.570 -0.100 0.000 2.454 56 I HA 0.060 4.233 4.170 0.005 0.000 0.254 56 I C 2.010 177.922 176.117 -0.342 0.000 1.156 56 I CA 1.724 62.855 61.300 -0.283 0.000 1.433 56 I CB -0.150 37.549 38.000 -0.502 0.000 1.082 56 I HN 0.406 nan 8.210 nan 0.000 0.432 57 F N 0.046 120.026 119.950 0.051 0.000 2.678 57 F HA 0.198 4.729 4.527 0.005 0.000 0.305 57 F C 0.572 176.501 175.800 0.214 0.000 1.090 57 F CA -0.499 57.513 58.000 0.020 0.000 1.272 57 F CB 0.315 39.313 39.000 -0.003 0.000 1.060 57 F HN -0.055 nan 8.300 nan 0.000 0.576 58 Q N 1.367 121.372 119.800 0.341 0.000 2.453 58 Q HA -0.198 4.145 4.340 0.005 0.000 0.330 58 Q C -0.348 175.930 176.000 0.464 0.000 1.417 58 Q CA 0.639 56.647 55.803 0.342 0.000 0.902 58 Q CB -1.882 27.024 28.738 0.280 0.000 1.154 58 Q HN 0.521 nan 8.270 nan 0.000 0.395 59 I N 1.159 122.013 120.570 0.474 0.000 2.496 59 I HA 0.063 4.236 4.170 0.005 0.000 0.285 59 I C 1.300 177.687 176.117 0.451 0.000 1.080 59 I CA 0.008 61.570 61.300 0.437 0.000 1.404 59 I CB 0.562 38.784 38.000 0.369 0.000 1.403 59 I HN 0.166 nan 8.210 nan 0.000 0.539 60 N N 3.898 122.875 118.700 0.462 0.000 2.520 60 N HA -0.001 4.742 4.740 0.005 0.000 0.273 60 N C 1.016 176.767 175.510 0.402 0.000 1.155 60 N CA -0.054 53.245 53.050 0.415 0.000 0.967 60 N CB 1.249 39.952 38.487 0.360 0.000 1.092 60 N HN 0.708 nan 8.380 nan 0.000 0.457 61 S N 3.319 119.209 115.700 0.317 0.000 2.515 61 S HA -0.096 4.377 4.470 0.005 0.000 0.231 61 S C 1.733 176.330 174.600 -0.005 0.000 0.987 61 S CA 0.341 58.667 58.200 0.209 0.000 0.936 61 S CB 0.002 63.382 63.200 0.301 0.000 0.766 61 S HN 0.702 nan 8.310 nan 0.000 0.528 62 R N 0.173 120.588 120.500 -0.141 0.000 2.092 62 R HA -0.043 4.300 4.340 0.005 0.000 0.231 62 R C 1.050 176.915 176.300 -0.724 0.000 1.119 62 R CA 1.703 57.494 56.100 -0.515 0.000 0.970 62 R CB -0.158 29.638 30.300 -0.840 0.000 0.864 62 R HN 0.641 nan 8.270 nan 0.000 0.440 63 Y N -3.929 116.175 120.300 -0.325 0.000 2.512 63 Y HA 0.186 4.739 4.550 0.004 0.000 0.268 63 Y C 1.084 176.490 175.900 -0.822 0.000 1.102 63 Y CA -0.657 57.022 58.100 -0.702 0.000 1.261 63 Y CB 0.099 37.882 38.460 -1.129 0.000 1.250 63 Y HN 0.010 nan 8.280 nan 0.000 0.506 64 W N 0.058 121.427 121.300 0.115 0.000 2.735 64 W HA 0.292 4.955 4.660 0.004 0.000 0.264 64 W C 0.528 177.049 176.519 0.002 0.000 1.233 64 W CA -0.020 57.357 57.345 0.053 0.000 1.408 64 W CB 0.275 29.783 29.460 0.081 0.000 1.038 64 W HN 0.001 nan 8.180 nan 0.000 0.603 65 c N -0.552 118.151 118.600 0.171 0.000 3.080 65 c HA 0.671 5.244 4.570 0.005 0.000 0.307 65 c C -0.620 173.460 174.090 -0.016 0.000 1.311 65 c CA -1.349 55.014 56.329 0.056 0.000 1.533 65 c CB 0.984 43.510 42.510 0.026 0.000 1.970 65 c HN 0.168 nan 8.230 nan 0.000 0.467 66 N N 0.896 119.568 118.700 -0.047 0.000 2.425 66 N HA 0.480 5.223 4.740 0.005 0.000 0.268 66 N C 0.018 175.488 175.510 -0.066 0.000 0.991 66 N CA -0.093 52.929 53.050 -0.047 0.000 0.931 66 N CB 1.034 39.501 38.487 -0.034 0.000 1.130 66 N HN 0.854 nan 8.380 nan 0.000 0.493 67 D N 2.060 122.440 120.400 -0.033 0.000 2.469 67 D HA 0.191 4.834 4.640 0.005 0.000 0.215 67 D C 1.163 177.476 176.300 0.022 0.000 1.154 67 D CA 0.182 54.175 54.000 -0.012 0.000 0.832 67 D CB -0.392 40.450 40.800 0.069 0.000 1.008 67 D HN 0.685 nan 8.370 nan 0.000 0.506 68 G N 2.029 110.835 108.800 0.009 0.000 2.238 68 G HA2 -0.430 3.533 3.960 0.005 0.000 0.270 68 G HA3 -0.430 3.533 3.960 0.005 0.000 0.270 68 G C 0.895 175.807 174.900 0.020 0.000 0.977 68 G CA 1.080 46.186 45.100 0.010 0.000 0.639 68 G HN 0.630 nan 8.290 nan 0.000 0.544 69 K N -0.620 119.805 120.400 0.041 0.000 2.438 69 K HA 0.397 4.720 4.320 0.005 0.000 0.205 69 K C -0.016 176.620 176.600 0.060 0.000 1.033 69 K CA 0.199 56.515 56.287 0.049 0.000 1.089 69 K CB 0.573 33.109 32.500 0.059 0.000 0.857 69 K HN 0.157 nan 8.250 nan 0.000 0.522 70 T N 3.799 118.379 114.554 0.043 0.000 2.743 70 T HA 0.303 4.656 4.350 0.005 0.000 0.292 70 T C -2.653 172.036 174.700 -0.019 0.000 0.972 70 T CA -1.644 60.469 62.100 0.023 0.000 0.967 70 T CB 1.401 70.276 68.868 0.011 0.000 0.926 70 T HN 0.001 nan 8.240 nan 0.000 0.459 71 P HA 0.184 nan 4.420 nan 0.000 0.262 71 P C 1.117 178.379 177.300 -0.063 0.000 1.182 71 P CA 0.600 63.681 63.100 -0.032 0.000 0.761 71 P CB 0.216 31.903 31.700 -0.022 0.000 0.795 72 G N 2.200 110.965 108.800 -0.057 0.000 2.244 72 G HA2 -0.231 3.732 3.960 0.005 0.000 0.274 72 G HA3 -0.231 3.732 3.960 0.005 0.000 0.274 72 G C 0.575 175.406 174.900 -0.114 0.000 1.002 72 G CA 0.216 45.273 45.100 -0.072 0.000 0.740 72 G HN 0.868 nan 8.290 nan 0.000 0.516 73 A N -1.174 121.570 122.820 -0.127 0.000 2.346 73 A HA 0.778 5.101 4.320 0.005 0.000 0.252 73 A C 0.895 178.388 177.584 -0.153 0.000 1.089 73 A CA 0.466 52.392 52.037 -0.185 0.000 0.797 73 A CB 0.807 19.714 19.000 -0.155 0.000 1.047 73 A HN 1.846 nan 8.150 nan 0.000 0.494 74 V N -1.289 118.509 119.914 -0.193 0.000 3.181 74 V HA 0.768 4.891 4.120 0.005 0.000 0.314 74 V C -0.282 175.706 176.094 -0.177 0.000 1.173 74 V CA -0.847 61.356 62.300 -0.161 0.000 1.052 74 V CB 2.042 33.772 31.823 -0.155 0.000 1.123 74 V HN 0.832 nan 8.190 nan 0.000 0.454 75 N N 0.014 118.591 118.700 -0.204 0.000 2.752 75 N HA 0.515 5.258 4.740 0.005 0.000 0.260 75 N C 0.537 175.796 175.510 -0.418 0.000 1.562 75 N CA 0.220 53.136 53.050 -0.223 0.000 0.788 75 N CB 0.995 39.380 38.487 -0.169 0.000 1.192 75 N HN 1.011 nan 8.380 nan 0.000 0.503 76 A N 0.207 122.863 122.820 -0.273 0.000 1.972 76 A HA -0.108 4.215 4.320 0.005 0.000 0.219 76 A C 1.873 179.450 177.584 -0.011 0.000 1.169 76 A CA 1.249 53.178 52.037 -0.181 0.000 0.635 76 A CB -0.468 18.460 19.000 -0.120 0.000 0.810 76 A HN 0.643 nan 8.150 nan 0.000 0.446 77 c N -1.905 116.767 118.600 0.120 0.000 2.562 77 c HA 0.226 4.798 4.570 0.005 0.000 0.266 77 c C 0.617 174.807 174.090 0.167 0.000 1.382 77 c CA 0.060 56.503 56.329 0.191 0.000 1.742 77 c CB -1.961 40.678 42.510 0.215 0.000 1.812 77 c HN 0.790 nan 8.230 nan 0.000 0.559 78 H N -0.651 118.475 119.070 0.093 0.000 2.677 78 H HA -0.139 4.420 4.556 0.005 0.000 0.321 78 H C -0.474 174.880 175.328 0.043 0.000 1.171 78 H CA 0.530 56.611 56.048 0.054 0.000 1.139 78 H CB -1.604 28.185 29.762 0.045 0.000 1.515 78 H HN 0.473 nan 8.280 nan 0.000 0.423 79 L N -0.460 120.814 121.223 0.085 0.000 2.415 79 L HA 0.465 4.808 4.340 0.005 0.000 0.256 79 L C 0.258 177.133 176.870 0.007 0.000 1.010 79 L CA -0.988 53.884 54.840 0.053 0.000 0.826 79 L CB 2.177 44.269 42.059 0.054 0.000 1.405 79 L HN 0.238 nan 8.230 nan 0.000 0.410 80 S N -0.503 115.189 115.700 -0.014 0.000 2.584 80 S HA 0.104 4.577 4.470 0.005 0.000 0.273 80 S C 1.059 175.590 174.600 -0.116 0.000 1.311 80 S CA -0.651 57.515 58.200 -0.056 0.000 1.034 80 S CB 1.115 64.290 63.200 -0.043 0.000 0.939 80 S HN 0.706 nan 8.310 nan 0.000 0.513 81 c N 3.334 121.788 118.600 -0.243 0.000 2.419 81 c HA -0.027 4.546 4.570 0.005 0.000 0.283 81 c C 3.057 176.918 174.090 -0.382 0.000 1.373 81 c CA 1.062 57.089 56.329 -0.504 0.000 1.781 81 c CB -1.927 39.855 42.510 -1.212 0.000 1.886 81 c HN 1.011 nan 8.230 nan 0.000 0.520 82 S N 1.130 116.704 115.700 -0.210 0.000 2.400 82 S HA -0.161 4.312 4.470 0.005 0.000 0.232 82 S C 2.004 176.585 174.600 -0.032 0.000 1.025 82 S CA 1.562 59.715 58.200 -0.078 0.000 0.993 82 S CB -0.262 62.916 63.200 -0.038 0.000 0.808 82 S HN 0.648 nan 8.310 nan 0.000 0.478 83 A N 0.929 123.728 122.820 -0.034 0.000 2.070 83 A HA 0.144 4.467 4.320 0.005 0.000 0.220 83 A C 1.900 179.496 177.584 0.021 0.000 1.159 83 A CA 1.023 53.060 52.037 0.000 0.000 0.656 83 A CB -0.536 18.468 19.000 0.007 0.000 0.800 83 A HN 0.617 nan 8.150 nan 0.000 0.453 84 L N -0.955 120.280 121.223 0.020 0.000 2.612 84 L HA 0.170 4.513 4.340 0.005 0.000 0.230 84 L C 0.952 177.885 176.870 0.104 0.000 1.140 84 L CA 0.101 54.987 54.840 0.076 0.000 0.896 84 L CB -0.086 42.046 42.059 0.122 0.000 1.065 84 L HN 0.323 nan 8.230 nan 0.000 0.447 85 L N -0.940 120.333 121.223 0.084 0.000 2.959 85 L HA 0.212 4.555 4.340 0.005 0.000 0.259 85 L C 0.495 177.404 176.870 0.064 0.000 1.185 85 L CA -0.143 54.756 54.840 0.099 0.000 0.998 85 L CB 0.274 42.407 42.059 0.124 0.000 1.337 85 L HN 0.271 nan 8.230 nan 0.000 0.555 86 Q N 0.052 119.882 119.800 0.050 0.000 2.368 86 Q HA 0.045 4.388 4.340 0.005 0.000 0.237 86 Q C 0.124 176.152 176.000 0.047 0.000 0.987 86 Q CA -0.483 55.343 55.803 0.038 0.000 0.896 86 Q CB 1.310 30.067 28.738 0.031 0.000 1.241 86 Q HN 0.003 nan 8.270 nan 0.000 0.485 87 D N 0.359 120.775 120.400 0.027 0.000 2.144 87 D HA -0.113 4.530 4.640 0.005 0.000 0.200 87 D C 0.222 176.563 176.300 0.068 0.000 0.978 87 D CA 0.961 54.970 54.000 0.016 0.000 0.833 87 D CB 0.038 40.811 40.800 -0.045 0.000 0.961 87 D HN 0.387 nan 8.370 nan 0.000 0.470 88 N N 1.206 119.937 118.700 0.052 0.000 2.442 88 N HA 0.005 4.748 4.740 0.005 0.000 0.265 88 N C 0.936 176.488 175.510 0.071 0.000 1.138 88 N CA -0.072 53.019 53.050 0.068 0.000 0.956 88 N CB 0.832 39.339 38.487 0.033 0.000 1.067 88 N HN 0.132 nan 8.380 nan 0.000 0.474 89 I N 1.488 122.109 120.570 0.084 0.000 3.812 89 I HA 0.171 4.344 4.170 0.005 0.000 0.320 89 I C 1.629 177.737 176.117 -0.014 0.000 1.276 89 I CA -0.254 61.052 61.300 0.010 0.000 1.164 89 I CB -0.007 37.938 38.000 -0.093 0.000 1.009 89 I HN 0.348 nan 8.210 nan 0.000 0.431 90 A N 2.204 125.021 122.820 -0.005 0.000 1.884 90 A HA -0.255 4.068 4.320 0.005 0.000 0.219 90 A C 1.938 179.510 177.584 -0.020 0.000 1.197 90 A CA 2.466 54.489 52.037 -0.023 0.000 0.637 90 A CB -0.691 18.301 19.000 -0.014 0.000 0.827 90 A HN 0.514 nan 8.150 nan 0.000 0.450 91 D N -0.218 120.184 120.400 0.003 0.000 2.144 91 D HA -0.019 4.624 4.640 0.005 0.000 0.200 91 D C 2.219 178.539 176.300 0.033 0.000 0.978 91 D CA 1.452 55.462 54.000 0.016 0.000 0.833 91 D CB -0.474 40.342 40.800 0.026 0.000 0.961 91 D HN 0.454 nan 8.370 nan 0.000 0.470 92 A N 0.639 123.489 122.820 0.050 0.000 1.933 92 A HA -0.111 4.212 4.320 0.005 0.000 0.218 92 A C 2.518 180.193 177.584 0.150 0.000 1.175 92 A CA 0.971 53.081 52.037 0.121 0.000 0.628 92 A CB -0.611 18.439 19.000 0.083 0.000 0.814 92 A HN 0.139 nan 8.150 nan 0.000 0.444 93 V N -0.302 119.641 119.914 0.047 0.000 2.323 93 V HA -0.196 3.927 4.120 0.005 0.000 0.244 93 V C 3.058 179.029 176.094 -0.205 0.000 1.041 93 V CA 1.776 64.015 62.300 -0.101 0.000 1.025 93 V CB -1.062 30.659 31.823 -0.169 0.000 0.656 93 V HN 0.604 nan 8.190 nan 0.000 0.451 94 A N -1.248 121.497 122.820 -0.124 0.000 1.940 94 A HA -0.310 4.013 4.320 0.005 0.000 0.219 94 A C 2.400 179.937 177.584 -0.079 0.000 1.176 94 A CA 2.264 54.232 52.037 -0.115 0.000 0.631 94 A CB -1.163 17.811 19.000 -0.045 0.000 0.814 94 A HN 0.610 nan 8.150 nan 0.000 0.446 95 c N -1.051 117.535 118.600 -0.024 0.000 2.466 95 c HA 0.230 4.803 4.570 0.005 0.000 0.278 95 c C 3.178 177.224 174.090 -0.074 0.000 1.288 95 c CA 0.928 57.262 56.329 0.008 0.000 1.722 95 c CB -1.269 41.290 42.510 0.082 0.000 2.017 95 c HN 0.678 nan 8.230 nan 0.000 0.488 96 A N 0.342 123.113 122.820 -0.083 0.000 1.933 96 A HA -0.178 4.145 4.320 0.005 0.000 0.218 96 A C 2.197 179.732 177.584 -0.080 0.000 1.175 96 A CA 1.772 53.750 52.037 -0.098 0.000 0.628 96 A CB -0.543 18.127 19.000 -0.550 0.000 0.814 96 A HN 0.758 nan 8.150 nan 0.000 0.444 97 K N -0.934 119.318 120.400 -0.248 0.000 2.057 97 K HA -0.163 4.160 4.320 0.005 0.000 0.207 97 K C 2.328 178.964 176.600 0.060 0.000 1.049 97 K CA 1.472 57.621 56.287 -0.230 0.000 0.931 97 K CB -0.144 31.951 32.500 -0.675 0.000 0.714 97 K HN 0.335 nan 8.250 nan 0.000 0.440 98 R N 1.438 121.933 120.500 -0.008 0.000 2.081 98 R HA -0.107 4.236 4.340 0.005 0.000 0.235 98 R C 1.890 178.158 176.300 -0.054 0.000 1.131 98 R CA 1.374 57.507 56.100 0.054 0.000 0.960 98 R CB -0.835 29.529 30.300 0.105 0.000 0.856 98 R HN -0.032 nan 8.270 nan 0.000 0.436 99 V N 0.657 120.342 119.914 -0.380 0.000 2.255 99 V HA -0.260 3.863 4.120 0.005 0.000 0.247 99 V C 2.282 178.211 176.094 -0.275 0.000 1.051 99 V CA 2.012 63.830 62.300 -0.803 0.000 1.018 99 V CB -0.742 30.436 31.823 -1.075 0.000 0.641 99 V HN 0.474 nan 8.190 nan 0.000 0.445 100 V N -1.371 118.522 119.914 -0.035 0.000 3.305 100 V HA -0.063 4.060 4.120 0.005 0.000 0.269 100 V C 2.145 178.280 176.094 0.068 0.000 1.157 100 V CA 1.381 63.714 62.300 0.054 0.000 1.157 100 V CB -1.082 30.852 31.823 0.184 0.000 0.772 100 V HN 0.435 nan 8.190 nan 0.000 0.498 101 R N 0.287 120.848 120.500 0.101 0.000 2.276 101 R HA 0.088 4.431 4.340 0.005 0.000 0.203 101 R C 0.274 176.607 176.300 0.055 0.000 1.017 101 R CA 0.461 56.613 56.100 0.087 0.000 1.010 101 R CB -0.117 30.258 30.300 0.126 0.000 0.900 101 R HN 0.538 nan 8.270 nan 0.000 0.469 102 D N 0.111 120.546 120.400 0.057 0.000 2.358 102 D HA 0.046 4.689 4.640 0.005 0.000 0.244 102 D C -1.236 175.065 176.300 0.002 0.000 1.163 102 D CA -1.884 52.147 54.000 0.052 0.000 0.945 102 D CB 0.643 41.509 40.800 0.110 0.000 1.152 102 D HN -0.150 nan 8.370 nan 0.000 0.451 103 P HA -0.256 nan 4.420 nan 0.000 0.217 103 P C 0.930 178.205 177.300 -0.042 0.000 1.158 103 P CA 1.610 64.696 63.100 -0.024 0.000 0.887 103 P CB 0.302 31.989 31.700 -0.021 0.000 0.792 104 Q N -0.745 119.025 119.800 -0.050 0.000 2.170 104 Q HA 0.014 4.357 4.340 0.005 0.000 0.203 104 Q C 1.570 177.504 176.000 -0.109 0.000 0.976 104 Q CA 0.992 56.753 55.803 -0.070 0.000 0.858 104 Q CB -0.534 28.159 28.738 -0.076 0.000 0.907 104 Q HN 0.359 nan 8.270 nan 0.000 0.433 105 G N 1.049 109.781 108.800 -0.113 0.000 2.550 105 G HA2 -0.375 3.588 3.960 0.005 0.000 0.277 105 G HA3 -0.375 3.588 3.960 0.005 0.000 0.277 105 G C 0.496 175.267 174.900 -0.214 0.000 1.190 105 G CA 0.124 45.133 45.100 -0.152 0.000 0.971 105 G HN 0.333 nan 8.290 nan 0.000 0.559 106 I N 1.683 122.011 120.570 -0.403 0.000 2.567 106 I HA -0.001 4.172 4.170 0.005 0.000 0.257 106 I C 2.618 178.473 176.117 -0.437 0.000 1.184 106 I CA 1.929 62.862 61.300 -0.613 0.000 1.451 106 I CB -0.252 36.952 38.000 -1.327 0.000 1.089 106 I HN 0.487 nan 8.210 nan 0.000 0.441 107 R N 0.196 120.499 120.500 -0.328 0.000 2.328 107 R HA -0.009 4.334 4.340 0.005 0.000 0.207 107 R C 2.219 178.541 176.300 0.035 0.000 1.056 107 R CA 0.762 56.856 56.100 -0.010 0.000 1.016 107 R CB -0.431 29.883 30.300 0.023 0.000 0.872 107 R HN 0.452 nan 8.270 nan 0.000 0.471 108 A N 0.578 123.346 122.820 -0.086 0.000 1.978 108 A HA -0.131 4.191 4.320 0.005 0.000 0.220 108 A C 0.342 177.808 177.584 -0.197 0.000 1.170 108 A CA 0.649 52.544 52.037 -0.236 0.000 0.636 108 A CB -0.170 18.501 19.000 -0.548 0.000 0.810 108 A HN 0.292 nan 8.150 nan 0.000 0.448 109 W N 0.039 121.352 121.300 0.022 0.000 2.332 109 W HA 0.371 5.033 4.660 0.004 0.000 0.306 109 W C 0.690 177.301 176.519 0.152 0.000 1.149 109 W CA -0.776 56.628 57.345 0.099 0.000 1.271 109 W CB 1.109 30.640 29.460 0.118 0.000 1.243 109 W HN -0.024 nan 8.180 nan 0.000 0.459 110 V N 3.881 123.971 119.914 0.294 0.000 2.407 110 V HA -0.318 3.805 4.120 0.005 0.000 0.248 110 V C 2.294 178.502 176.094 0.190 0.000 1.055 110 V CA 2.510 64.932 62.300 0.202 0.000 1.049 110 V CB -0.932 30.966 31.823 0.126 0.000 0.662 110 V HN 0.727 nan 8.190 nan 0.000 0.455 111 A N -0.981 121.979 122.820 0.234 0.000 1.972 111 A HA -0.286 4.037 4.320 0.005 0.000 0.219 111 A C 1.934 179.586 177.584 0.113 0.000 1.169 111 A CA 1.909 54.036 52.037 0.150 0.000 0.635 111 A CB -0.844 18.283 19.000 0.212 0.000 0.810 111 A HN 0.757 nan 8.150 nan 0.000 0.446 112 W N 0.639 121.986 121.300 0.077 0.000 2.355 112 W HA -0.174 4.489 4.660 0.005 0.000 0.309 112 W C 2.283 178.788 176.519 -0.024 0.000 1.206 112 W CA 1.962 59.313 57.345 0.009 0.000 1.284 112 W CB -0.165 29.310 29.460 0.025 0.000 1.145 112 W HN 0.249 nan 8.180 nan 0.000 0.502 113 R N 0.213 120.790 120.500 0.129 0.000 2.091 113 R HA -0.192 4.150 4.340 0.005 0.000 0.238 113 R C 1.999 178.161 176.300 -0.231 0.000 1.136 113 R CA 1.998 58.054 56.100 -0.074 0.000 0.959 113 R CB -0.724 29.642 30.300 0.111 0.000 0.856 113 R HN 0.191 nan 8.270 nan 0.000 0.437 114 N N 0.202 118.801 118.700 -0.168 0.000 2.106 114 N HA -0.116 4.627 4.740 0.005 0.000 0.188 114 N C 1.267 176.565 175.510 -0.353 0.000 1.029 114 N CA 1.289 54.207 53.050 -0.220 0.000 0.848 114 N CB -0.012 38.370 38.487 -0.175 0.000 1.007 114 N HN 0.226 nan 8.380 nan 0.000 0.423 115 R N -0.962 119.260 120.500 -0.464 0.000 2.437 115 R HA 0.361 4.704 4.340 0.005 0.000 0.257 115 R C 0.858 176.874 176.300 -0.473 0.000 0.927 115 R CA 0.108 55.834 56.100 -0.625 0.000 1.078 115 R CB -0.234 29.284 30.300 -1.304 0.000 1.161 115 R HN 0.262 nan 8.270 nan 0.000 0.529 116 c N 0.056 118.298 118.600 -0.597 0.000 2.683 116 c HA 0.169 4.742 4.570 0.005 0.000 0.491 116 c C 1.198 174.775 174.090 -0.854 0.000 1.342 116 c CA -0.337 55.590 56.329 -0.671 0.000 2.476 116 c CB 0.060 42.040 42.510 -0.882 0.000 3.150 116 c HN 0.429 nan 8.230 nan 0.000 0.551 117 Q N 2.180 121.168 119.800 -1.355 0.000 2.286 117 Q HA 0.021 4.364 4.340 0.005 0.000 0.290 117 Q C 0.040 175.779 176.000 -0.435 0.000 1.049 117 Q CA 0.967 56.128 55.803 -1.070 0.000 0.923 117 Q CB -0.164 27.999 28.738 -0.958 0.000 1.183 117 Q HN 0.659 nan 8.270 nan 0.000 0.383 118 N N 1.501 120.064 118.700 -0.228 0.000 2.714 118 N HA -0.231 4.512 4.740 0.005 0.000 0.250 118 N C -1.001 174.445 175.510 -0.106 0.000 1.117 118 N CA 0.530 53.512 53.050 -0.115 0.000 0.719 118 N CB -0.346 38.083 38.487 -0.097 0.000 1.081 118 N HN 0.545 nan 8.380 nan 0.000 0.557 119 R N 0.523 120.950 120.500 -0.121 0.000 2.856 119 R HA 0.268 4.610 4.340 0.005 0.000 0.258 119 R C -0.448 175.853 176.300 0.001 0.000 1.066 119 R CA -0.726 55.334 56.100 -0.067 0.000 1.045 119 R CB 0.645 30.895 30.300 -0.083 0.000 1.178 119 R HN -0.003 nan 8.270 nan 0.000 0.499 120 D N 2.042 122.459 120.400 0.027 0.000 2.402 120 D HA 0.060 4.703 4.640 0.005 0.000 0.235 120 D C 0.892 177.259 176.300 0.112 0.000 1.226 120 D CA -0.149 53.880 54.000 0.049 0.000 0.918 120 D CB 0.782 41.595 40.800 0.021 0.000 1.043 120 D HN 0.349 nan 8.370 nan 0.000 0.506 121 V N 1.965 121.982 119.914 0.171 0.000 3.647 121 V HA 0.182 4.305 4.120 0.005 0.000 0.279 121 V C 2.043 178.314 176.094 0.296 0.000 1.314 121 V CA -0.044 62.473 62.300 0.361 0.000 1.125 121 V CB -0.392 31.641 31.823 0.349 0.000 0.907 121 V HN 0.291 nan 8.190 nan 0.000 0.434 122 R N 1.920 122.503 120.500 0.138 0.000 2.103 122 R HA -0.255 4.088 4.340 0.005 0.000 0.242 122 R C 2.448 178.782 176.300 0.056 0.000 1.142 122 R CA 2.406 58.562 56.100 0.094 0.000 0.960 122 R CB -0.443 29.887 30.300 0.051 0.000 0.858 122 R HN 0.890 nan 8.270 nan 0.000 0.439 123 Q N -0.567 119.209 119.800 -0.041 0.000 2.297 123 Q HA -0.202 4.140 4.340 0.005 0.000 0.208 123 Q C 1.133 177.032 176.000 -0.168 0.000 0.981 123 Q CA 1.615 57.331 55.803 -0.145 0.000 0.876 123 Q CB -0.406 28.177 28.738 -0.259 0.000 0.921 123 Q HN 0.433 nan 8.270 nan 0.000 0.446 124 Y N 0.987 121.336 120.300 0.082 0.000 2.352 124 Y HA -0.064 4.488 4.550 0.004 0.000 0.292 124 Y C 2.147 178.087 175.900 0.067 0.000 1.136 124 Y CA 1.121 59.279 58.100 0.096 0.000 1.227 124 Y CB 0.354 38.894 38.460 0.134 0.000 0.991 124 Y HN 0.251 nan 8.280 nan 0.000 0.545 125 V N -3.547 116.470 119.914 0.171 0.000 3.477 125 V HA 0.233 4.356 4.120 0.005 0.000 0.297 125 V C 0.224 176.354 176.094 0.060 0.000 1.433 125 V CA -0.412 61.952 62.300 0.107 0.000 1.052 125 V CB -0.158 31.730 31.823 0.109 0.000 0.895 125 V HN -0.067 nan 8.190 nan 0.000 0.438 126 Q N 1.958 121.783 119.800 0.042 0.000 2.300 126 Q HA 0.387 4.730 4.340 0.005 0.000 0.280 126 Q C 1.456 177.466 176.000 0.017 0.000 1.033 126 Q CA 1.348 57.164 55.803 0.023 0.000 0.903 126 Q CB 0.531 29.272 28.738 0.006 0.000 1.195 126 Q HN 1.009 nan 8.270 nan 0.000 0.386 127 G N 1.803 110.613 108.800 0.016 0.000 2.184 127 G HA2 -0.330 3.633 3.960 0.005 0.000 0.264 127 G HA3 -0.330 3.633 3.960 0.005 0.000 0.264 127 G C 0.764 175.672 174.900 0.013 0.000 0.975 127 G CA 0.250 45.357 45.100 0.012 0.000 0.642 127 G HN 0.663 nan 8.290 nan 0.000 0.536 128 c N 0.746 119.357 118.600 0.018 0.000 2.618 128 c HA 0.524 5.097 4.570 0.005 0.000 0.264 128 c C 2.368 176.466 174.090 0.014 0.000 1.334 128 c CA 0.586 56.923 56.329 0.014 0.000 1.731 128 c CB -1.028 41.491 42.510 0.015 0.000 1.852 128 c HN 2.059 nan 8.230 nan 0.000 0.566 129 G N 1.181 109.990 108.800 0.017 0.000 2.160 129 G HA2 -0.186 3.777 3.960 0.005 0.000 0.251 129 G HA3 -0.186 3.777 3.960 0.005 0.000 0.251 129 G C 0.120 175.031 174.900 0.018 0.000 1.008 129 G CA 0.657 45.767 45.100 0.016 0.000 0.724 129 G HN 0.879 nan 8.290 nan 0.000 0.514 130 V N 0.000 119.929 119.914 0.024 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.317 62.300 0.028 0.000 1.235 130 V CB 0.000 31.842 31.823 0.032 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556