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 3lme_1_F DATA FIRST_RESID 28 DATA SEQUENCE SLKIIAPTDK TITPSGTWSI GARAGDFVFI GGMHGTDRVT GKMVDGDEAR DATA SEQUENCE IRRMFDNMLA AAEAAGATKA DAVRLTVFVT DVAKYRPVVN KVQKDIWGDG DATA SEQUENCE PYPPRTVLQV PALDQGDIAE IDGTFYA 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.625 174.600 0.041 0.000 1.055 28 S CA 0.000 58.218 58.200 0.030 0.000 1.107 28 S CB 0.000 63.213 63.200 0.021 0.000 0.593 29 L N 0.831 122.075 121.223 0.035 0.000 2.436 29 L HA 0.720 5.060 4.340 0.000 0.000 0.265 29 L C -0.085 176.814 176.870 0.048 0.000 1.168 29 L CA 0.283 55.152 54.840 0.048 0.000 0.815 29 L CB 0.061 42.137 42.059 0.027 0.000 1.109 29 L HN 0.600 nan 8.230 nan 0.000 0.462 30 K N 3.249 123.688 120.400 0.064 0.000 2.483 30 K HA 0.430 4.750 4.320 0.000 0.000 0.256 30 K C -0.835 175.804 176.600 0.065 0.000 0.961 30 K CA -0.800 55.521 56.287 0.055 0.000 0.873 30 K CB 0.857 33.389 32.500 0.052 0.000 1.107 30 K HN 0.641 nan 8.250 nan 0.000 0.432 31 I N 4.809 125.411 120.570 0.054 0.000 2.815 31 I HA -0.054 4.116 4.170 0.000 0.000 0.291 31 I C 0.804 176.956 176.117 0.058 0.000 1.209 31 I CA 0.207 61.543 61.300 0.061 0.000 1.431 31 I CB 0.229 38.257 38.000 0.046 0.000 1.351 31 I HN 0.594 nan 8.210 nan 0.000 0.585 32 I N 5.315 125.927 120.570 0.070 0.000 2.347 32 I HA 0.112 4.282 4.170 0.000 0.000 0.294 32 I C 0.830 176.973 176.117 0.044 0.000 1.090 32 I CA -0.203 61.131 61.300 0.057 0.000 1.314 32 I CB 0.512 38.551 38.000 0.065 0.000 1.423 32 I HN 0.636 nan 8.210 nan 0.000 0.503 33 A N 8.975 131.812 122.820 0.028 0.000 2.520 33 A HA 0.313 4.633 4.320 0.000 0.000 0.245 33 A C -2.073 175.522 177.584 0.018 0.000 1.072 33 A CA -0.905 51.142 52.037 0.018 0.000 0.761 33 A CB -0.605 18.401 19.000 0.010 0.000 1.004 33 A HN 0.440 nan 8.150 nan 0.000 0.499 34 P HA 0.226 nan 4.420 nan 0.000 0.269 34 P C 0.131 177.438 177.300 0.012 0.000 1.211 34 P CA 0.284 63.395 63.100 0.019 0.000 0.781 34 P CB 0.529 32.234 31.700 0.010 0.000 0.877 35 T N -0.424 114.138 114.554 0.014 0.000 2.865 35 T HA 0.125 4.475 4.350 0.000 0.000 0.294 35 T C 0.721 175.425 174.700 0.007 0.000 1.119 35 T CA -0.432 61.672 62.100 0.007 0.000 1.007 35 T CB 0.982 69.852 68.868 0.004 0.000 1.225 35 T HN 0.481 nan 8.240 nan 0.000 0.515 36 D N 0.818 121.220 120.400 0.003 0.000 2.221 36 D HA -0.124 4.516 4.640 0.000 0.000 0.204 36 D C 1.069 177.371 176.300 0.004 0.000 0.982 36 D CA 1.241 55.242 54.000 0.002 0.000 0.857 36 D CB 0.215 41.015 40.800 -0.001 0.000 0.934 36 D HN 0.397 nan 8.370 nan 0.000 0.475 37 K N -0.503 119.899 120.400 0.003 0.000 2.367 37 K HA 0.132 4.452 4.320 0.000 0.000 0.194 37 K C 0.556 177.163 176.600 0.011 0.000 1.027 37 K CA 0.129 56.418 56.287 0.003 0.000 1.075 37 K CB 0.884 33.381 32.500 -0.004 0.000 0.845 37 K HN -0.020 nan 8.250 nan 0.000 0.529 38 T N 0.597 115.161 114.554 0.018 0.000 2.936 38 T HA 0.393 4.743 4.350 0.000 0.000 0.282 38 T C 0.431 175.158 174.700 0.045 0.000 1.003 38 T CA -0.690 61.429 62.100 0.032 0.000 1.005 38 T CB 1.152 70.040 68.868 0.034 0.000 1.097 38 T HN -0.103 nan 8.240 nan 0.000 0.532 39 I N 1.093 121.706 120.570 0.072 0.000 3.211 39 I HA 0.234 4.404 4.170 0.000 0.000 0.297 39 I C 0.399 176.570 176.117 0.091 0.000 1.095 39 I CA -0.151 61.207 61.300 0.096 0.000 1.239 39 I CB 0.679 38.771 38.000 0.153 0.000 1.455 39 I HN 0.477 nan 8.210 nan 0.000 0.630 40 T N 3.234 117.841 114.554 0.090 0.000 2.864 40 T HA 0.325 4.675 4.350 0.000 0.000 0.299 40 T C -2.360 172.321 174.700 -0.030 0.000 1.011 40 T CA -1.029 61.086 62.100 0.025 0.000 0.975 40 T CB 1.321 70.192 68.868 0.004 0.000 0.962 40 T HN 0.302 nan 8.240 nan 0.000 0.448 41 P HA 0.125 nan 4.420 nan 0.000 0.261 41 P C -0.379 176.577 177.300 -0.574 0.000 1.173 41 P CA -0.058 62.639 63.100 -0.670 0.000 0.760 41 P CB 0.260 31.622 31.700 -0.564 0.000 0.783 42 S N 1.696 116.959 115.700 -0.729 0.000 2.216 42 S HA 0.694 5.164 4.470 0.000 0.000 0.156 42 S C 0.057 174.438 174.600 -0.366 0.000 1.665 42 S CA -0.085 57.909 58.200 -0.345 0.000 1.262 42 S CB 0.296 63.448 63.200 -0.080 0.000 1.207 42 S HN 0.878 nan 8.310 nan 0.000 0.427 43 G N 1.517 110.023 108.800 -0.489 0.000 2.293 43 G HA2 0.118 4.078 3.960 0.000 0.000 0.282 43 G HA3 0.118 4.078 3.960 0.000 0.000 0.282 43 G C -0.082 174.571 174.900 -0.412 0.000 1.299 43 G CA -0.218 44.688 45.100 -0.323 0.000 1.018 43 G HN 1.128 nan 8.290 nan 0.000 0.478 44 T N -0.306 114.185 114.554 -0.105 0.000 3.953 44 T HA 0.452 4.802 4.350 0.000 0.000 0.236 44 T C 0.326 175.124 174.700 0.164 0.000 0.861 44 T CA 1.041 63.148 62.100 0.013 0.000 0.909 44 T CB -1.255 67.661 68.868 0.080 0.000 1.240 44 T HN 1.407 nan 8.240 nan 0.000 0.683 45 W N -1.875 119.428 121.300 0.004 0.000 2.937 45 W HA 0.713 5.373 4.660 0.000 0.000 0.360 45 W C -1.422 175.106 176.519 0.015 0.000 1.215 45 W CA -1.172 56.178 57.345 0.008 0.000 1.183 45 W CB 1.013 30.478 29.460 0.008 0.000 1.458 45 W HN 0.007 nan 8.180 nan 0.000 0.574 46 S N 0.473 116.438 115.700 0.442 0.000 2.671 46 S HA 0.500 4.970 4.470 0.000 0.000 0.299 46 S C 1.064 175.947 174.600 0.472 0.000 1.116 46 S CA -0.646 57.723 58.200 0.283 0.000 0.912 46 S CB 1.389 64.689 63.200 0.167 0.000 1.130 46 S HN 0.521 nan 8.310 nan 0.000 0.501 47 I N -0.309 120.452 120.570 0.319 0.000 2.584 47 I HA 0.442 4.612 4.170 0.000 0.000 0.255 47 I C 0.816 177.063 176.117 0.216 0.000 1.145 47 I CA 0.547 62.032 61.300 0.309 0.000 1.462 47 I CB -0.509 37.634 38.000 0.238 0.000 1.102 47 I HN 0.602 nan 8.210 nan 0.000 0.433 48 G N 0.555 109.466 108.800 0.186 0.000 2.349 48 G HA2 0.634 4.594 3.960 0.000 0.000 0.294 48 G HA3 0.634 4.594 3.960 0.000 0.000 0.294 48 G C -2.147 172.854 174.900 0.168 0.000 1.380 48 G CA -0.131 45.079 45.100 0.185 0.000 0.811 48 G HN 0.532 nan 8.290 nan 0.000 0.519 49 A N -0.301 122.647 122.820 0.213 0.000 2.486 49 A HA 0.865 5.185 4.320 0.000 0.000 0.300 49 A C -0.486 177.253 177.584 0.257 0.000 1.048 49 A CA -0.636 51.515 52.037 0.191 0.000 0.696 49 A CB 1.929 21.014 19.000 0.142 0.000 1.278 49 A HN 1.083 nan 8.150 nan 0.000 0.405 50 R N 1.439 122.053 120.500 0.190 0.000 2.221 50 R HA 0.651 4.991 4.340 0.000 0.000 0.327 50 R C -0.423 176.008 176.300 0.218 0.000 1.033 50 R CA 0.411 56.636 56.100 0.208 0.000 0.887 50 R CB 0.930 31.305 30.300 0.126 0.000 1.057 50 R HN 1.083 nan 8.270 nan 0.000 0.455 51 A N 4.154 127.167 122.820 0.322 0.000 2.340 51 A HA 0.600 4.920 4.320 0.000 0.000 0.297 51 A C 0.688 178.469 177.584 0.328 0.000 1.195 51 A CA -0.123 52.080 52.037 0.277 0.000 0.769 51 A CB 0.991 20.153 19.000 0.271 0.000 1.163 51 A HN 1.040 nan 8.150 nan 0.000 0.472 52 G N 2.559 111.493 108.800 0.224 0.000 2.690 52 G HA2 -0.371 3.589 3.960 0.000 0.000 0.334 52 G HA3 -0.371 3.589 3.960 0.000 0.000 0.334 52 G C 0.333 175.364 174.900 0.219 0.000 1.250 52 G CA 1.189 46.419 45.100 0.217 0.000 0.994 52 G HN 0.710 nan 8.290 nan 0.000 0.549 53 D N 0.828 121.400 120.400 0.287 0.000 2.340 53 D HA 0.384 5.024 4.640 0.000 0.000 0.217 53 D C 0.404 176.698 176.300 -0.009 0.000 1.081 53 D CA 0.232 54.279 54.000 0.079 0.000 0.842 53 D CB 0.022 40.813 40.800 -0.014 0.000 0.934 53 D HN 0.211 nan 8.370 nan 0.000 0.511 54 F N 0.019 120.105 119.950 0.226 0.000 2.507 54 F HA 0.483 5.010 4.527 0.000 0.000 0.327 54 F C 0.249 176.146 175.800 0.160 0.000 1.068 54 F CA -1.119 56.990 58.000 0.182 0.000 0.965 54 F CB 1.845 40.946 39.000 0.169 0.000 1.192 54 F HN -0.394 nan 8.300 nan 0.000 0.476 55 V N 2.799 122.832 119.914 0.199 0.000 2.540 55 V HA 0.410 4.530 4.120 0.000 0.000 0.302 55 V C -1.022 175.136 176.094 0.107 0.000 1.035 55 V CA -0.989 61.444 62.300 0.222 0.000 0.873 55 V CB 1.691 33.595 31.823 0.135 0.000 0.992 55 V HN 0.493 nan 8.190 nan 0.000 0.428 56 F N 4.968 125.071 119.950 0.255 0.000 2.427 56 F HA 0.600 5.127 4.527 0.000 0.000 0.348 56 F C -0.145 175.771 175.800 0.194 0.000 1.125 56 F CA -0.755 57.383 58.000 0.229 0.000 0.989 56 F CB 1.575 40.670 39.000 0.157 0.000 1.165 56 F HN 0.185 nan 8.300 nan 0.000 0.442 57 I N 3.046 123.821 120.570 0.341 0.000 2.321 57 I HA 0.326 4.496 4.170 0.000 0.000 0.291 57 I C 0.878 177.115 176.117 0.200 0.000 0.998 57 I CA -0.569 60.879 61.300 0.247 0.000 1.227 57 I CB 0.740 38.880 38.000 0.235 0.000 1.368 57 I HN 0.634 nan 8.210 nan 0.000 0.466 58 G N 4.184 113.076 108.800 0.152 0.000 2.712 58 G HA2 0.323 4.283 3.960 0.000 0.000 0.258 58 G HA3 0.323 4.283 3.960 0.000 0.000 0.258 58 G C 0.483 175.383 174.900 0.000 0.000 1.241 58 G CA -0.390 44.751 45.100 0.068 0.000 0.923 58 G HN 0.809 nan 8.290 nan 0.000 0.548 59 G N -0.471 108.274 108.800 -0.092 0.000 2.254 59 G HA2 0.376 4.336 3.960 0.000 0.000 0.253 59 G HA3 0.376 4.336 3.960 0.000 0.000 0.253 59 G C 0.059 174.885 174.900 -0.124 0.000 1.246 59 G CA -0.197 44.838 45.100 -0.109 0.000 0.946 59 G HN 0.279 nan 8.290 nan 0.000 0.474 60 M N 1.921 121.504 119.600 -0.029 0.000 2.472 60 M HA 0.398 4.878 4.480 0.000 0.000 0.331 60 M C 0.242 176.611 176.300 0.114 0.000 1.170 60 M CA -0.810 54.512 55.300 0.036 0.000 1.009 60 M CB 1.810 34.436 32.600 0.044 0.000 1.672 60 M HN 0.898 nan 8.290 nan 0.000 0.453 61 H N -1.687 117.355 119.070 -0.047 0.000 2.906 61 H HA 0.754 5.310 4.556 0.000 0.000 0.337 61 H C 0.383 175.711 175.328 -0.000 0.000 1.257 61 H CA -1.358 54.672 56.048 -0.030 0.000 1.192 61 H CB 1.001 30.738 29.762 -0.042 0.000 1.912 61 H HN 0.730 nan 8.280 nan 0.000 0.573 62 G N 1.310 110.071 108.800 -0.064 0.000 3.102 62 G HA2 0.296 4.257 3.960 0.000 0.000 0.264 62 G HA3 0.296 4.257 3.960 0.000 0.000 0.264 62 G C -0.176 174.615 174.900 -0.182 0.000 0.788 62 G CA 0.212 45.262 45.100 -0.083 0.000 2.029 62 G HN 0.807 nan 8.290 nan 0.000 0.608 63 T N -1.686 112.736 114.554 -0.221 0.000 2.885 63 T HA 0.412 4.762 4.350 0.000 0.000 0.285 63 T C -0.489 174.167 174.700 -0.074 0.000 1.019 63 T CA -0.970 61.017 62.100 -0.188 0.000 1.010 63 T CB 2.543 71.263 68.868 -0.247 0.000 1.022 63 T HN 0.143 nan 8.240 nan 0.000 0.466 64 D N 1.143 121.516 120.400 -0.045 0.000 2.390 64 D HA 0.044 4.684 4.640 0.000 0.000 0.249 64 D C 1.598 177.898 176.300 -0.000 0.000 1.144 64 D CA -0.440 53.551 54.000 -0.014 0.000 0.880 64 D CB 1.043 41.838 40.800 -0.009 0.000 1.182 64 D HN 0.755 nan 8.370 nan 0.000 0.451 65 R N 2.435 122.942 120.500 0.011 0.000 2.117 65 R HA -0.145 4.195 4.340 0.000 0.000 0.243 65 R C 1.791 178.105 176.300 0.022 0.000 1.143 65 R CA 0.954 57.069 56.100 0.025 0.000 0.968 65 R CB -0.493 29.823 30.300 0.026 0.000 0.863 65 R HN 0.312 nan 8.270 nan 0.000 0.444 66 V N 1.416 121.338 119.914 0.013 0.000 2.500 66 V HA -0.146 3.974 4.120 0.000 0.000 0.243 66 V C 2.322 178.422 176.094 0.011 0.000 1.039 66 V CA 2.094 64.400 62.300 0.011 0.000 1.053 66 V CB 0.279 32.107 31.823 0.007 0.000 0.695 66 V HN 0.742 nan 8.190 nan 0.000 0.463 67 T N -3.293 111.267 114.554 0.009 0.000 2.852 67 T HA 0.235 4.585 4.350 0.000 0.000 0.256 67 T C 1.696 176.406 174.700 0.015 0.000 1.038 67 T CA 1.334 63.440 62.100 0.009 0.000 1.141 67 T CB 0.230 69.101 68.868 0.005 0.000 0.869 67 T HN 1.047 nan 8.240 nan 0.000 0.439 68 G N 1.318 110.126 108.800 0.014 0.000 2.232 68 G HA2 -0.202 3.759 3.960 0.000 0.000 0.226 68 G HA3 -0.202 3.759 3.960 0.000 0.000 0.226 68 G C 0.215 175.114 174.900 -0.001 0.000 0.996 68 G CA -0.038 45.075 45.100 0.022 0.000 0.626 68 G HN 0.595 nan 8.290 nan 0.000 0.509 69 K N 0.824 121.220 120.400 -0.005 0.000 2.380 69 K HA 0.336 4.656 4.320 0.000 0.000 0.267 69 K C 0.989 177.561 176.600 -0.048 0.000 0.990 69 K CA 0.159 56.437 56.287 -0.014 0.000 0.946 69 K CB 0.249 32.747 32.500 -0.004 0.000 0.937 69 K HN 0.393 nan 8.250 nan 0.000 0.491 70 M N 2.417 121.987 119.600 -0.050 0.000 2.185 70 M HA 0.089 4.569 4.480 0.000 0.000 0.357 70 M C 0.087 176.366 176.300 -0.035 0.000 1.260 70 M CA -0.613 54.646 55.300 -0.069 0.000 1.124 70 M CB 0.935 33.503 32.600 -0.054 0.000 1.600 70 M HN 0.145 nan 8.290 nan 0.000 0.467 71 V N 2.552 122.445 119.914 -0.035 0.000 3.139 71 V HA -0.035 4.085 4.120 0.000 0.000 0.307 71 V C 0.277 176.369 176.094 -0.002 0.000 1.095 71 V CA 0.019 62.312 62.300 -0.013 0.000 1.160 71 V CB 0.212 32.030 31.823 -0.008 0.000 1.003 71 V HN 0.738 nan 8.190 nan 0.000 0.489 72 D N 1.919 122.323 120.400 0.006 0.000 2.163 72 D HA 0.567 5.208 4.640 0.000 0.000 0.248 72 D C 0.303 176.615 176.300 0.020 0.000 1.035 72 D CA 0.080 54.089 54.000 0.015 0.000 0.872 72 D CB 2.339 43.149 40.800 0.016 0.000 1.183 72 D HN 0.687 nan 8.370 nan 0.000 0.445 73 G N 0.928 109.746 108.800 0.029 0.000 3.302 73 G HA2 0.091 4.051 3.960 0.000 0.000 0.170 73 G HA3 0.091 4.051 3.960 0.000 0.000 0.170 73 G C 0.493 175.422 174.900 0.048 0.000 1.119 73 G CA -0.107 45.016 45.100 0.038 0.000 0.826 73 G HN 0.253 nan 8.290 nan 0.000 0.646 74 D N 0.181 120.629 120.400 0.080 0.000 2.242 74 D HA -0.175 4.465 4.640 0.000 0.000 0.193 74 D C 1.976 178.329 176.300 0.089 0.000 1.005 74 D CA 1.817 55.884 54.000 0.111 0.000 0.856 74 D CB -0.377 40.558 40.800 0.224 0.000 1.001 74 D HN 0.572 nan 8.370 nan 0.000 0.452 75 E N 0.177 120.429 120.200 0.088 0.000 2.153 75 E HA -0.121 4.229 4.350 0.000 0.000 0.194 75 E C 1.918 178.551 176.600 0.056 0.000 0.988 75 E CA 1.045 57.488 56.400 0.072 0.000 0.811 75 E CB -0.042 29.691 29.700 0.055 0.000 0.746 75 E HN 0.240 nan 8.360 nan 0.000 0.466 76 A N 1.053 123.900 122.820 0.046 0.000 1.898 76 A HA -0.141 4.180 4.320 0.000 0.000 0.216 76 A C 2.193 179.802 177.584 0.042 0.000 1.181 76 A CA 1.334 53.393 52.037 0.037 0.000 0.620 76 A CB -0.444 18.572 19.000 0.027 0.000 0.819 76 A HN 0.168 nan 8.150 nan 0.000 0.442 77 R N -0.459 120.062 120.500 0.036 0.000 2.073 77 R HA -0.055 4.285 4.340 0.000 0.000 0.234 77 R C 1.967 178.303 176.300 0.059 0.000 1.134 77 R CA 1.709 57.824 56.100 0.024 0.000 0.952 77 R CB -0.350 29.948 30.300 -0.004 0.000 0.850 77 R HN 0.572 nan 8.270 nan 0.000 0.433 78 I N 0.072 120.693 120.570 0.086 0.000 2.394 78 I HA -0.228 3.942 4.170 0.000 0.000 0.251 78 I C 2.509 178.796 176.117 0.284 0.000 1.136 78 I CA 0.873 62.278 61.300 0.175 0.000 1.425 78 I CB -0.143 37.962 38.000 0.174 0.000 1.079 78 I HN 0.121 nan 8.210 nan 0.000 0.425 79 R N 1.290 121.890 120.500 0.167 0.000 2.090 79 R HA -0.154 4.186 4.340 0.000 0.000 0.228 79 R C 2.253 178.652 176.300 0.165 0.000 1.110 79 R CA 1.324 57.510 56.100 0.143 0.000 0.973 79 R CB -0.385 29.945 30.300 0.049 0.000 0.869 79 R HN 0.005 nan 8.270 nan 0.000 0.440 80 R N 0.430 120.998 120.500 0.113 0.000 2.096 80 R HA -0.029 4.311 4.340 0.000 0.000 0.235 80 R C 2.124 178.490 176.300 0.110 0.000 1.127 80 R CA 2.017 58.167 56.100 0.084 0.000 0.968 80 R CB -0.660 29.662 30.300 0.037 0.000 0.861 80 R HN 0.438 nan 8.270 nan 0.000 0.440 81 M N -1.029 118.653 119.600 0.137 0.000 2.080 81 M HA -0.182 4.298 4.480 0.000 0.000 0.260 81 M C 1.539 177.914 176.300 0.124 0.000 1.068 81 M CA 1.911 57.275 55.300 0.107 0.000 1.109 81 M CB -0.217 32.438 32.600 0.092 0.000 1.342 81 M HN 0.176 nan 8.290 nan 0.000 0.405 82 F N 0.683 120.688 119.950 0.092 0.000 2.146 82 F HA -0.232 4.295 4.527 0.000 0.000 0.298 82 F C 2.104 177.956 175.800 0.087 0.000 1.096 82 F CA 1.241 59.317 58.000 0.126 0.000 1.275 82 F CB -0.482 38.609 39.000 0.151 0.000 1.008 82 F HN 0.215 nan 8.300 nan 0.000 0.480 83 D N 0.105 120.650 120.400 0.243 0.000 2.123 83 D HA -0.179 4.461 4.640 0.000 0.000 0.196 83 D C 1.747 178.100 176.300 0.088 0.000 0.992 83 D CA 1.286 55.359 54.000 0.122 0.000 0.833 83 D CB -0.663 40.182 40.800 0.075 0.000 0.954 83 D HN 0.386 nan 8.370 nan 0.000 0.455 84 N N -0.030 118.722 118.700 0.087 0.000 2.084 84 N HA -0.130 4.610 4.740 0.000 0.000 0.190 84 N C 1.927 177.478 175.510 0.067 0.000 1.030 84 N CA 0.748 53.838 53.050 0.066 0.000 0.849 84 N CB -0.088 38.435 38.487 0.061 0.000 1.012 84 N HN 0.101 nan 8.380 nan 0.000 0.423 85 M N 1.125 120.778 119.600 0.087 0.000 2.082 85 M HA -0.202 4.278 4.480 0.000 0.000 0.258 85 M C 1.877 178.221 176.300 0.073 0.000 1.071 85 M CA 1.645 57.009 55.300 0.107 0.000 1.103 85 M CB -0.189 32.496 32.600 0.141 0.000 1.307 85 M HN 0.159 nan 8.290 nan 0.000 0.409 86 L N 0.120 121.405 121.223 0.104 0.000 2.079 86 L HA -0.217 4.123 4.340 0.000 0.000 0.210 86 L C 2.755 179.590 176.870 -0.059 0.000 1.081 86 L CA 1.276 56.128 54.840 0.021 0.000 0.752 86 L CB -1.100 40.992 42.059 0.055 0.000 0.896 86 L HN 0.458 nan 8.230 nan 0.000 0.433 87 A N 0.209 123.019 122.820 -0.017 0.000 1.841 87 A HA -0.245 4.075 4.320 0.000 0.000 0.216 87 A C 2.582 180.140 177.584 -0.044 0.000 1.199 87 A CA 2.064 54.086 52.037 -0.024 0.000 0.621 87 A CB -1.044 17.959 19.000 0.005 0.000 0.835 87 A HN 0.394 nan 8.150 nan 0.000 0.445 88 A N -0.217 122.588 122.820 -0.025 0.000 1.903 88 A HA -0.015 4.305 4.320 0.000 0.000 0.219 88 A C 2.550 180.071 177.584 -0.106 0.000 1.191 88 A CA 2.920 54.942 52.037 -0.025 0.000 0.638 88 A CB -1.263 17.752 19.000 0.024 0.000 0.823 88 A HN 1.310 nan 8.150 nan 0.000 0.451 89 A N -1.072 121.605 122.820 -0.237 0.000 1.940 89 A HA -0.187 4.133 4.320 0.000 0.000 0.219 89 A C 2.024 179.429 177.584 -0.298 0.000 1.176 89 A CA 1.807 53.555 52.037 -0.482 0.000 0.631 89 A CB -0.439 17.883 19.000 -1.130 0.000 0.814 89 A HN 0.522 nan 8.150 nan 0.000 0.446 90 E N -0.266 119.817 120.200 -0.194 0.000 2.072 90 E HA -0.098 4.252 4.350 0.000 0.000 0.191 90 E C 2.294 178.842 176.600 -0.085 0.000 0.985 90 E CA 1.079 57.405 56.400 -0.123 0.000 0.801 90 E CB -0.478 29.170 29.700 -0.086 0.000 0.750 90 E HN 0.547 nan 8.360 nan 0.000 0.452 91 A N 0.682 123.462 122.820 -0.067 0.000 2.194 91 A HA -0.090 4.230 4.320 0.000 0.000 0.220 91 A C 1.850 179.415 177.584 -0.032 0.000 1.162 91 A CA 1.707 53.722 52.037 -0.037 0.000 0.674 91 A CB -0.190 18.800 19.000 -0.017 0.000 0.789 91 A HN 0.185 nan 8.150 nan 0.000 0.470 92 A N -2.423 120.366 122.820 -0.051 0.000 2.606 92 A HA 0.499 4.819 4.320 0.000 0.000 0.290 92 A C 1.322 178.876 177.584 -0.050 0.000 1.174 92 A CA 0.796 52.813 52.037 -0.033 0.000 0.958 92 A CB -0.528 18.469 19.000 -0.005 0.000 1.194 92 A HN 1.823 nan 8.150 nan 0.000 0.526 93 G N -1.548 107.212 108.800 -0.068 0.000 2.131 93 G HA2 0.217 4.177 3.960 0.000 0.000 0.223 93 G HA3 0.217 4.177 3.960 0.000 0.000 0.223 93 G C 0.222 175.070 174.900 -0.087 0.000 0.990 93 G CA 0.133 45.193 45.100 -0.068 0.000 0.671 93 G HN 1.778 nan 8.290 nan 0.000 0.521 94 A N -0.349 122.396 122.820 -0.125 0.000 2.374 94 A HA 1.008 5.328 4.320 0.000 0.000 0.317 94 A C 0.273 177.768 177.584 -0.147 0.000 1.094 94 A CA 0.564 52.521 52.037 -0.132 0.000 0.765 94 A CB 1.598 20.492 19.000 -0.176 0.000 1.268 94 A HN 1.721 nan 8.150 nan 0.000 0.438 95 T N -1.459 113.082 114.554 -0.021 0.000 2.927 95 T HA 0.476 4.826 4.350 0.000 0.000 0.286 95 T C 0.830 175.630 174.700 0.168 0.000 1.040 95 T CA -0.208 61.900 62.100 0.015 0.000 1.010 95 T CB 1.232 70.109 68.868 0.015 0.000 1.177 95 T HN 0.659 nan 8.240 nan 0.000 0.546 96 K N 0.626 121.093 120.400 0.112 0.000 2.281 96 K HA 0.060 4.380 4.320 0.000 0.000 0.203 96 K C 1.832 178.716 176.600 0.474 0.000 1.046 96 K CA 1.631 58.049 56.287 0.218 0.000 0.938 96 K CB -0.788 31.477 32.500 -0.392 0.000 0.737 96 K HN 0.601 nan 8.250 nan 0.000 0.458 97 A N 0.714 123.704 122.820 0.283 0.000 2.238 97 A HA 0.024 4.344 4.320 0.000 0.000 0.208 97 A C 0.718 178.454 177.584 0.253 0.000 1.177 97 A CA 0.658 52.864 52.037 0.282 0.000 0.804 97 A CB -0.019 19.068 19.000 0.145 0.000 0.823 97 A HN 0.267 nan 8.150 nan 0.000 0.482 98 D N -0.237 120.352 120.400 0.315 0.000 2.433 98 D HA 0.266 4.906 4.640 0.000 0.000 0.211 98 D C 0.709 177.169 176.300 0.267 0.000 1.114 98 D CA 0.416 54.587 54.000 0.286 0.000 0.837 98 D CB 0.308 41.280 40.800 0.287 0.000 0.984 98 D HN 0.353 nan 8.370 nan 0.000 0.505 99 A N 1.110 124.044 122.820 0.190 0.000 2.524 99 A HA 0.241 4.561 4.320 0.000 0.000 0.250 99 A C 1.518 178.974 177.584 -0.213 0.000 1.078 99 A CA -0.021 51.812 52.037 -0.339 0.000 0.761 99 A CB 0.383 19.227 19.000 -0.259 0.000 1.012 99 A HN 0.078 nan 8.150 nan 0.000 0.500 100 V N 0.500 120.250 119.914 -0.273 0.000 3.379 100 V HA 0.392 4.512 4.120 0.000 0.000 0.249 100 V C 0.715 176.714 176.094 -0.158 0.000 1.184 100 V CA 0.919 63.136 62.300 -0.137 0.000 1.106 100 V CB -0.640 31.163 31.823 -0.033 0.000 0.826 100 V HN 0.862 nan 8.190 nan 0.000 0.465 101 R N 0.282 120.645 120.500 -0.229 0.000 2.548 101 R HA 0.669 5.009 4.340 0.000 0.000 0.280 101 R C -2.188 173.976 176.300 -0.225 0.000 1.061 101 R CA -0.720 55.269 56.100 -0.186 0.000 0.915 101 R CB 2.006 32.234 30.300 -0.119 0.000 1.210 101 R HN 0.370 nan 8.270 nan 0.000 0.442 102 L N 3.502 124.605 121.223 -0.200 0.000 2.376 102 L HA 0.476 4.816 4.340 0.000 0.000 0.275 102 L C -0.751 175.999 176.870 -0.201 0.000 0.987 102 L CA -0.846 53.879 54.840 -0.192 0.000 0.828 102 L CB 2.434 44.385 42.059 -0.179 0.000 1.249 102 L HN 0.661 nan 8.230 nan 0.000 0.409 103 T N 2.492 116.913 114.554 -0.221 0.000 2.788 103 T HA 0.458 4.808 4.350 0.000 0.000 0.296 103 T C -0.097 174.276 174.700 -0.545 0.000 1.009 103 T CA -0.440 61.434 62.100 -0.377 0.000 0.949 103 T CB 1.659 70.332 68.868 -0.325 0.000 0.946 103 T HN 0.159 nan 8.240 nan 0.000 0.453 104 V N 4.623 124.215 119.914 -0.536 0.000 2.370 104 V HA 0.517 4.637 4.120 0.000 0.000 0.283 104 V C -0.713 175.093 176.094 -0.481 0.000 1.023 104 V CA -0.850 61.217 62.300 -0.388 0.000 0.857 104 V CB 0.448 32.170 31.823 -0.169 0.000 0.985 104 V HN 0.754 nan 8.190 nan 0.000 0.443 105 F N 4.529 124.455 119.950 -0.040 0.000 2.444 105 F HA 0.737 5.264 4.527 0.000 0.000 0.342 105 F C 0.150 175.940 175.800 -0.017 0.000 1.121 105 F CA -0.823 57.160 58.000 -0.027 0.000 0.997 105 F CB 2.009 40.981 39.000 -0.046 0.000 1.130 105 F HN 0.406 nan 8.300 nan 0.000 0.454 106 V N -0.919 119.100 119.914 0.174 0.000 2.962 106 V HA 0.517 4.637 4.120 0.000 0.000 0.313 106 V C 0.400 176.583 176.094 0.149 0.000 1.099 106 V CA -0.610 61.769 62.300 0.132 0.000 0.971 106 V CB 1.356 33.275 31.823 0.161 0.000 1.028 106 V HN 0.806 nan 8.190 nan 0.000 0.430 107 T N -1.793 112.844 114.554 0.137 0.000 3.023 107 T HA 0.082 4.432 4.350 0.000 0.000 0.266 107 T C 0.412 175.233 174.700 0.201 0.000 1.093 107 T CA 1.354 63.541 62.100 0.145 0.000 1.129 107 T CB -0.222 68.713 68.868 0.112 0.000 0.899 107 T HN 0.905 nan 8.240 nan 0.000 0.491 108 D N 0.258 120.850 120.400 0.321 0.000 2.365 108 D HA 0.196 4.836 4.640 0.000 0.000 0.235 108 D C 0.489 176.876 176.300 0.146 0.000 1.368 108 D CA -0.456 53.654 54.000 0.183 0.000 1.001 108 D CB 2.038 42.881 40.800 0.071 0.000 1.364 108 D HN -0.077 nan 8.370 nan 0.000 0.577 109 V N 3.989 123.957 119.914 0.090 0.000 2.453 109 V HA -0.094 4.026 4.120 0.000 0.000 0.247 109 V C 2.242 178.342 176.094 0.010 0.000 1.048 109 V CA 2.444 64.787 62.300 0.071 0.000 1.049 109 V CB -0.149 31.705 31.823 0.051 0.000 0.672 109 V HN 0.653 nan 8.190 nan 0.000 0.457 110 A N -0.356 122.447 122.820 -0.028 0.000 1.865 110 A HA -0.292 4.028 4.320 0.000 0.000 0.217 110 A C 2.358 179.874 177.584 -0.113 0.000 1.191 110 A CA 2.372 54.375 52.037 -0.057 0.000 0.623 110 A CB -0.650 18.317 19.000 -0.055 0.000 0.826 110 A HN 0.539 nan 8.150 nan 0.000 0.444 111 K N -2.159 118.107 120.400 -0.222 0.000 2.148 111 K HA -0.123 4.197 4.320 0.000 0.000 0.204 111 K C 1.301 177.616 176.600 -0.475 0.000 1.050 111 K CA 1.502 57.533 56.287 -0.428 0.000 0.942 111 K CB -0.143 31.946 32.500 -0.685 0.000 0.724 111 K HN 0.615 nan 8.250 nan 0.000 0.446 112 Y N -0.434 119.880 120.300 0.024 0.000 2.442 112 Y HA 0.177 4.727 4.550 0.000 0.000 0.250 112 Y C 2.011 177.930 175.900 0.031 0.000 1.113 112 Y CA -0.092 58.028 58.100 0.033 0.000 1.273 112 Y CB 0.081 38.569 38.460 0.048 0.000 1.138 112 Y HN 0.002 nan 8.280 nan 0.000 0.522 113 R N 1.643 122.211 120.500 0.114 0.000 2.073 113 R HA -0.087 4.253 4.340 0.000 0.000 0.234 113 R C -0.804 175.522 176.300 0.043 0.000 1.134 113 R CA 1.619 57.761 56.100 0.069 0.000 0.952 113 R CB -1.305 29.011 30.300 0.027 0.000 0.850 113 R HN 0.116 nan 8.270 nan 0.000 0.433 114 P HA -0.146 nan 4.420 nan 0.000 0.216 114 P C 1.465 178.782 177.300 0.028 0.000 1.150 114 P CA 1.306 64.412 63.100 0.009 0.000 0.843 114 P CB -0.099 31.599 31.700 -0.005 0.000 0.787 115 V N 0.116 120.071 119.914 0.068 0.000 2.295 115 V HA -0.195 3.925 4.120 0.000 0.000 0.246 115 V C 2.839 178.979 176.094 0.076 0.000 1.049 115 V CA 1.731 64.087 62.300 0.092 0.000 1.024 115 V CB -1.440 30.489 31.823 0.177 0.000 0.648 115 V HN -0.059 nan 8.190 nan 0.000 0.447 116 V N 0.829 120.808 119.914 0.108 0.000 2.255 116 V HA -0.290 3.831 4.120 0.000 0.000 0.247 116 V C 2.433 178.528 176.094 0.002 0.000 1.051 116 V CA 2.353 64.718 62.300 0.107 0.000 1.018 116 V CB -0.955 30.966 31.823 0.164 0.000 0.641 116 V HN 0.565 nan 8.190 nan 0.000 0.445 117 N N -0.016 118.677 118.700 -0.012 0.000 2.094 117 N HA -0.214 4.526 4.740 0.000 0.000 0.191 117 N C 1.868 177.341 175.510 -0.062 0.000 1.023 117 N CA 1.591 54.603 53.050 -0.064 0.000 0.857 117 N CB -0.324 38.127 38.487 -0.061 0.000 1.013 117 N HN 0.494 nan 8.380 nan 0.000 0.426 118 K N 0.962 121.341 120.400 -0.034 0.000 2.007 118 K HA -0.004 4.316 4.320 0.000 0.000 0.206 118 K C 1.939 178.513 176.600 -0.044 0.000 1.047 118 K CA 0.620 56.892 56.287 -0.025 0.000 0.937 118 K CB -0.087 32.409 32.500 -0.007 0.000 0.718 118 K HN -0.097 nan 8.250 nan 0.000 0.438 119 V N 1.896 121.761 119.914 -0.083 0.000 2.324 119 V HA -0.290 3.830 4.120 0.000 0.000 0.250 119 V C 2.422 178.394 176.094 -0.204 0.000 1.060 119 V CA 1.820 64.017 62.300 -0.171 0.000 1.042 119 V CB -0.469 31.180 31.823 -0.289 0.000 0.650 119 V HN 0.433 nan 8.190 nan 0.000 0.450 120 Q N -0.698 118.995 119.800 -0.178 0.000 2.167 120 Q HA -0.241 4.099 4.340 0.000 0.000 0.202 120 Q C 2.392 178.537 176.000 0.242 0.000 0.970 120 Q CA 1.525 57.358 55.803 0.050 0.000 0.855 120 Q CB -0.120 28.599 28.738 -0.032 0.000 0.911 120 Q HN 0.578 nan 8.270 nan 0.000 0.438 121 K N 0.431 120.896 120.400 0.109 0.000 2.057 121 K HA -0.156 4.164 4.320 0.000 0.000 0.206 121 K C 1.571 178.246 176.600 0.126 0.000 1.050 121 K CA 1.349 57.737 56.287 0.167 0.000 0.935 121 K CB 0.166 32.717 32.500 0.086 0.000 0.715 121 K HN 0.125 nan 8.250 nan 0.000 0.439 122 D N 0.710 121.135 120.400 0.042 0.000 2.106 122 D HA -0.202 4.438 4.640 0.000 0.000 0.191 122 D C 1.882 178.163 176.300 -0.032 0.000 0.997 122 D CA 1.510 55.508 54.000 -0.004 0.000 0.834 122 D CB -0.145 40.631 40.800 -0.039 0.000 0.956 122 D HN 0.268 nan 8.370 nan 0.000 0.448 123 I N -0.773 119.756 120.570 -0.068 0.000 2.233 123 I HA -0.167 4.003 4.170 0.000 0.000 0.243 123 I C 2.130 178.092 176.117 -0.258 0.000 1.093 123 I CA 0.743 61.888 61.300 -0.258 0.000 1.380 123 I CB -0.115 37.566 38.000 -0.532 0.000 1.067 123 I HN 0.081 nan 8.210 nan 0.000 0.413 124 W N 1.391 122.732 121.300 0.067 0.000 3.278 124 W HA 0.297 4.957 4.660 0.000 0.000 0.308 124 W C 1.527 178.061 176.519 0.025 0.000 1.253 124 W CA 0.815 58.210 57.345 0.083 0.000 1.759 124 W CB -0.291 29.296 29.460 0.212 0.000 1.093 124 W HN 0.319 nan 8.180 nan 0.000 0.648 125 G N 2.124 111.043 108.800 0.198 0.000 2.561 125 G HA2 -0.370 3.590 3.960 0.000 0.000 0.289 125 G HA3 -0.370 3.590 3.960 0.000 0.000 0.289 125 G C 0.569 175.558 174.900 0.149 0.000 1.169 125 G CA 1.124 46.294 45.100 0.115 0.000 0.980 125 G HN 0.174 nan 8.290 nan 0.000 0.550 126 D N 2.031 122.448 120.400 0.029 0.000 2.392 126 D HA 0.452 5.092 4.640 0.000 0.000 0.206 126 D C 1.143 177.263 176.300 -0.300 0.000 1.046 126 D CA 1.741 55.744 54.000 0.005 0.000 0.865 126 D CB 0.812 41.614 40.800 0.004 0.000 0.969 126 D HN 1.424 nan 8.370 nan 0.000 0.509 127 G N 0.976 109.508 108.800 -0.447 0.000 2.347 127 G HA2 0.346 4.306 3.960 0.000 0.000 0.303 127 G HA3 0.346 4.306 3.960 0.000 0.000 0.303 127 G C -2.915 171.828 174.900 -0.261 0.000 1.481 127 G CA -1.009 43.723 45.100 -0.613 0.000 0.914 127 G HN -0.158 nan 8.290 nan 0.000 0.638 128 P HA 0.733 nan 4.420 nan 0.000 0.281 128 P C -1.362 175.706 177.300 -0.387 0.000 1.281 128 P CA -0.681 62.231 63.100 -0.312 0.000 0.811 128 P CB 0.553 32.184 31.700 -0.115 0.000 1.154 129 Y N -0.729 119.509 120.300 -0.103 0.000 2.420 129 Y HA 0.465 5.015 4.550 0.000 0.000 0.334 129 Y C -1.691 174.000 175.900 -0.347 0.000 1.094 129 Y CA -2.276 55.628 58.100 -0.326 0.000 1.126 129 Y CB 0.089 38.382 38.460 -0.278 0.000 1.217 129 Y HN 0.276 nan 8.280 nan 0.000 0.462 130 P HA 0.243 nan 4.420 nan 0.000 0.274 130 P C -2.717 174.460 177.300 -0.205 0.000 1.237 130 P CA -1.613 61.329 63.100 -0.264 0.000 0.793 130 P CB 0.204 31.696 31.700 -0.347 0.000 0.977 131 P HA 0.204 nan 4.420 nan 0.000 0.268 131 P C -0.120 177.088 177.300 -0.153 0.000 1.204 131 P CA 0.178 63.202 63.100 -0.126 0.000 0.768 131 P CB 0.381 32.022 31.700 -0.097 0.000 0.842 132 R N 0.190 120.604 120.500 -0.143 0.000 2.831 132 R HA 0.892 5.232 4.340 0.000 0.000 0.266 132 R C -1.294 174.922 176.300 -0.140 0.000 1.051 132 R CA -0.896 55.112 56.100 -0.154 0.000 0.943 132 R CB 1.338 31.543 30.300 -0.159 0.000 1.228 132 R HN 0.378 nan 8.270 nan 0.000 0.467 133 T N -0.262 114.194 114.554 -0.165 0.000 3.032 133 T HA 0.465 4.815 4.350 0.000 0.000 0.312 133 T C -1.549 173.025 174.700 -0.210 0.000 1.078 133 T CA -0.629 61.373 62.100 -0.162 0.000 1.028 133 T CB 1.710 70.489 68.868 -0.147 0.000 1.091 133 T HN 0.376 nan 8.240 nan 0.000 0.457 134 V N 6.120 125.941 119.914 -0.155 0.000 2.376 134 V HA 0.592 4.712 4.120 0.000 0.000 0.287 134 V C -0.415 175.617 176.094 -0.102 0.000 1.015 134 V CA -0.671 61.545 62.300 -0.141 0.000 0.834 134 V CB 0.894 32.676 31.823 -0.069 0.000 1.001 134 V HN 0.846 nan 8.190 nan 0.000 0.428 135 L N 3.356 124.508 121.223 -0.117 0.000 2.354 135 L HA 0.655 4.995 4.340 0.000 0.000 0.269 135 L C -0.151 176.761 176.870 0.071 0.000 1.005 135 L CA -0.642 54.193 54.840 -0.008 0.000 0.819 135 L CB 1.732 43.811 42.059 0.034 0.000 1.311 135 L HN 0.536 nan 8.230 nan 0.000 0.423 136 Q N 0.959 120.806 119.800 0.079 0.000 2.306 136 Q HA 0.644 4.984 4.340 0.000 0.000 0.241 136 Q C -1.461 174.610 176.000 0.117 0.000 0.948 136 Q CA -0.393 55.470 55.803 0.100 0.000 0.886 136 Q CB 1.983 30.765 28.738 0.073 0.000 1.227 136 Q HN 0.541 nan 8.270 nan 0.000 0.457 137 V N 4.671 124.652 119.914 0.111 0.000 2.851 137 V HA 0.310 4.430 4.120 0.000 0.000 0.307 137 V C -2.103 174.019 176.094 0.047 0.000 1.129 137 V CA -1.352 60.996 62.300 0.080 0.000 0.932 137 V CB 2.377 34.261 31.823 0.102 0.000 1.024 137 V HN 0.877 nan 8.190 nan 0.000 0.426 138 P HA 0.260 nan 4.420 nan 0.000 0.236 138 P C -0.062 177.243 177.300 0.010 0.000 1.177 138 P CA 0.659 63.771 63.100 0.020 0.000 0.773 138 P CB 0.606 32.312 31.700 0.011 0.000 0.878 139 A N -0.972 121.841 122.820 -0.011 0.000 2.608 139 A HA 0.702 5.022 4.320 0.000 0.000 0.292 139 A C -1.711 175.838 177.584 -0.059 0.000 1.066 139 A CA -0.530 51.492 52.037 -0.024 0.000 0.676 139 A CB 0.598 19.584 19.000 -0.024 0.000 1.277 139 A HN 0.004 nan 8.150 nan 0.000 0.413 140 L N 0.084 121.267 121.223 -0.067 0.000 2.341 140 L HA 0.421 4.761 4.340 0.000 0.000 0.254 140 L C -0.843 175.944 176.870 -0.138 0.000 1.040 140 L CA -1.172 53.599 54.840 -0.115 0.000 0.837 140 L CB 1.899 43.899 42.059 -0.098 0.000 1.425 140 L HN 0.740 nan 8.230 nan 0.000 0.414 141 D N 2.108 122.371 120.400 -0.229 0.000 2.659 141 D HA -0.083 4.557 4.640 0.000 0.000 0.275 141 D C 0.704 176.883 176.300 -0.202 0.000 1.407 141 D CA 1.226 55.053 54.000 -0.288 0.000 1.033 141 D CB 0.216 40.702 40.800 -0.523 0.000 1.139 141 D HN 0.538 nan 8.370 nan 0.000 0.565 142 Q N 1.089 120.853 119.800 -0.060 0.000 2.393 142 Q HA -0.209 4.131 4.340 0.000 0.000 0.181 142 Q C 0.925 176.952 176.000 0.045 0.000 0.594 142 Q CA 1.172 57.000 55.803 0.040 0.000 1.339 142 Q CB -1.276 27.568 28.738 0.177 0.000 1.164 142 Q HN 0.793 nan 8.270 nan 0.000 0.974 143 G N -0.034 108.775 108.800 0.014 0.000 2.175 143 G HA2 -0.298 3.662 3.960 0.000 0.000 0.244 143 G HA3 -0.298 3.662 3.960 0.000 0.000 0.244 143 G C -0.079 174.837 174.900 0.027 0.000 0.982 143 G CA 0.268 45.380 45.100 0.020 0.000 0.641 143 G HN 0.501 nan 8.290 nan 0.000 0.527 144 D N 0.049 120.475 120.400 0.045 0.000 2.352 144 D HA 0.279 4.919 4.640 0.000 0.000 0.238 144 D C 2.195 178.487 176.300 -0.013 0.000 1.286 144 D CA 0.552 54.586 54.000 0.057 0.000 0.923 144 D CB 0.358 41.279 40.800 0.202 0.000 1.146 144 D HN 0.545 nan 8.370 nan 0.000 0.471 145 I N -1.711 118.811 120.570 -0.081 0.000 3.462 145 I HA 0.391 4.562 4.170 0.000 0.000 0.290 145 I C 0.539 176.518 176.117 -0.231 0.000 1.236 145 I CA -0.040 61.119 61.300 -0.236 0.000 1.418 145 I CB 0.311 37.974 38.000 -0.561 0.000 1.102 145 I HN 0.201 nan 8.210 nan 0.000 0.441 146 A N 0.714 123.465 122.820 -0.115 0.000 2.574 146 A HA 0.766 5.086 4.320 0.000 0.000 0.297 146 A C -1.138 176.465 177.584 0.032 0.000 1.062 146 A CA -0.415 51.599 52.037 -0.039 0.000 0.686 146 A CB 1.647 20.609 19.000 -0.062 0.000 1.285 146 A HN 0.304 nan 8.150 nan 0.000 0.403 147 E N 0.684 120.925 120.200 0.067 0.000 2.393 147 E HA 0.790 5.140 4.350 0.000 0.000 0.273 147 E C -1.864 174.795 176.600 0.099 0.000 0.918 147 E CA -0.599 55.844 56.400 0.071 0.000 0.773 147 E CB 2.211 31.916 29.700 0.009 0.000 1.275 147 E HN 0.709 nan 8.360 nan 0.000 0.451 148 I N 1.883 122.480 120.570 0.045 0.000 2.692 148 I HA 0.308 4.478 4.170 0.000 0.000 0.293 148 I C -1.824 174.307 176.117 0.023 0.000 1.200 148 I CA -0.697 60.588 61.300 -0.026 0.000 1.036 148 I CB 1.912 39.771 38.000 -0.235 0.000 1.258 148 I HN 0.484 nan 8.210 nan 0.000 0.421 149 D N 5.474 125.898 120.400 0.040 0.000 2.256 149 D HA 0.599 5.239 4.640 0.000 0.000 0.240 149 D C -0.185 176.124 176.300 0.015 0.000 1.062 149 D CA 0.101 54.142 54.000 0.067 0.000 0.832 149 D CB 2.153 43.026 40.800 0.122 0.000 1.135 149 D HN 0.668 nan 8.370 nan 0.000 0.484 150 G N 0.586 109.437 108.800 0.085 0.000 2.448 150 G HA2 0.635 4.595 3.960 0.000 0.000 0.324 150 G HA3 0.635 4.595 3.960 0.000 0.000 0.324 150 G C -0.779 174.145 174.900 0.040 0.000 1.203 150 G CA -0.477 44.647 45.100 0.039 0.000 0.954 150 G HN 0.294 nan 8.290 nan 0.000 0.480 151 T N 0.748 115.126 114.554 -0.292 0.000 2.971 151 T HA 0.579 4.929 4.350 0.000 0.000 0.304 151 T C -1.383 173.076 174.700 -0.402 0.000 1.038 151 T CA -0.165 61.793 62.100 -0.236 0.000 1.007 151 T CB 1.077 69.792 68.868 -0.256 0.000 1.055 151 T HN 0.317 nan 8.240 nan 0.000 0.451 152 F N 1.499 121.390 119.950 -0.098 0.000 2.593 152 F HA 0.642 5.169 4.527 0.000 0.000 0.320 152 F C -0.811 174.968 175.800 -0.035 0.000 1.060 152 F CA -1.228 56.763 58.000 -0.015 0.000 0.940 152 F CB 1.578 40.576 39.000 -0.002 0.000 1.268 152 F HN 0.518 nan 8.300 nan 0.000 0.475 153 Y N 1.875 122.136 120.300 -0.065 0.000 2.338 153 Y HA 0.774 5.324 4.550 0.000 0.000 0.328 153 Y C -0.673 175.117 175.900 -0.182 0.000 0.965 153 Y CA -1.090 56.789 58.100 -0.369 0.000 1.208 153 Y CB 0.662 38.839 38.460 -0.472 0.000 1.132 153 Y HN 0.741 nan 8.280 nan 0.000 0.469 154 A N 0.000 122.490 122.820 -0.549 0.000 2.254 154 A HA 0.000 4.320 4.320 0.000 0.000 0.244 154 A CA 0.000 51.766 52.037 -0.451 0.000 0.836 154 A CB 0.000 18.875 19.000 -0.209 0.000 0.831 154 A HN 0.000 nan 8.150 nan 0.000 0.486