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 2r1h_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLSAKDKANV KAIWGKILPK SDEIGEQALS RMLVVYPQTK AYFSHWASVA DATA SEQUENCE PGSAPVKKHG ITIMNQIDDC VGHMDDLFGF LTKLSELHAT KLRVDPTNFK DATA SEQUENCE ILAHNLIVVI AAYFPAEFTP EIHLSVDKFL QQLALALAEK YR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.643 174.600 0.071 0.000 1.055 1 S CA 0.000 58.246 58.200 0.076 0.000 1.107 1 S CB 0.000 63.228 63.200 0.048 0.000 0.593 2 L N 3.121 124.393 121.223 0.082 0.000 2.331 2 L HA 0.534 4.872 4.340 -0.003 0.000 0.278 2 L C 1.121 178.013 176.870 0.037 0.000 1.106 2 L CA -0.341 54.538 54.840 0.066 0.000 0.824 2 L CB 1.184 43.288 42.059 0.076 0.000 1.142 2 L HN 0.949 nan 8.230 nan 0.000 0.443 3 S N 1.936 117.651 115.700 0.025 0.000 2.634 3 S HA 0.384 4.852 4.470 -0.003 0.000 0.261 3 S C 1.237 175.837 174.600 0.000 0.000 1.271 3 S CA -0.221 57.986 58.200 0.012 0.000 0.985 3 S CB 1.373 64.578 63.200 0.009 0.000 0.968 3 S HN 0.682 nan 8.310 nan 0.000 0.568 4 A N 0.881 123.697 122.820 -0.006 0.000 1.917 4 A HA -0.170 4.148 4.320 -0.003 0.000 0.219 4 A C 2.138 179.710 177.584 -0.021 0.000 1.182 4 A CA 2.157 54.184 52.037 -0.017 0.000 0.633 4 A CB -1.026 17.964 19.000 -0.016 0.000 0.819 4 A HN 0.938 nan 8.150 nan 0.000 0.448 5 K N -0.516 119.876 120.400 -0.013 0.000 2.103 5 K HA -0.130 4.188 4.320 -0.003 0.000 0.204 5 K C 1.401 177.993 176.600 -0.013 0.000 1.052 5 K CA 1.425 57.704 56.287 -0.013 0.000 0.945 5 K CB -0.143 32.352 32.500 -0.008 0.000 0.722 5 K HN 0.383 nan 8.250 nan 0.000 0.443 6 D N 0.992 121.389 120.400 -0.005 0.000 2.104 6 D HA -0.166 4.472 4.640 -0.003 0.000 0.194 6 D C 1.647 177.926 176.300 -0.035 0.000 0.994 6 D CA 1.341 55.342 54.000 0.002 0.000 0.830 6 D CB 0.022 40.838 40.800 0.026 0.000 0.959 6 D HN 0.275 nan 8.370 nan 0.000 0.452 7 K N 0.772 121.140 120.400 -0.053 0.000 2.032 7 K HA -0.106 4.212 4.320 -0.003 0.000 0.209 7 K C 2.212 178.747 176.600 -0.108 0.000 1.048 7 K CA 1.318 57.541 56.287 -0.106 0.000 0.927 7 K CB -0.164 32.284 32.500 -0.087 0.000 0.712 7 K HN 0.024 nan 8.250 nan 0.000 0.441 8 A N 1.845 124.625 122.820 -0.067 0.000 1.940 8 A HA -0.211 4.107 4.320 -0.003 0.000 0.219 8 A C 1.838 179.398 177.584 -0.040 0.000 1.176 8 A CA 1.782 53.787 52.037 -0.053 0.000 0.631 8 A CB -0.497 18.481 19.000 -0.036 0.000 0.814 8 A HN 0.232 nan 8.150 nan 0.000 0.446 9 N N -0.030 118.654 118.700 -0.027 0.000 2.142 9 N HA -0.094 4.644 4.740 -0.003 0.000 0.186 9 N C 1.709 177.236 175.510 0.027 0.000 1.023 9 N CA 1.500 54.552 53.050 0.003 0.000 0.852 9 N CB -0.533 37.962 38.487 0.015 0.000 0.998 9 N HN 0.247 nan 8.380 nan 0.000 0.424 10 V N 1.508 121.407 119.914 -0.025 0.000 2.295 10 V HA -0.210 3.908 4.120 -0.003 0.000 0.246 10 V C 2.164 178.240 176.094 -0.030 0.000 1.049 10 V CA 1.527 63.787 62.300 -0.067 0.000 1.024 10 V CB -0.374 31.187 31.823 -0.438 0.000 0.648 10 V HN 0.285 nan 8.190 nan 0.000 0.447 11 K N 0.039 120.371 120.400 -0.113 0.000 2.063 11 K HA -0.178 4.140 4.320 -0.003 0.000 0.208 11 K C 2.263 178.881 176.600 0.029 0.000 1.048 11 K CA 1.582 57.829 56.287 -0.067 0.000 0.928 11 K CB -0.424 32.018 32.500 -0.098 0.000 0.713 11 K HN 0.500 nan 8.250 nan 0.000 0.442 12 A N 1.145 123.977 122.820 0.020 0.000 1.855 12 A HA -0.151 4.167 4.320 -0.003 0.000 0.215 12 A C 2.131 179.728 177.584 0.021 0.000 1.191 12 A CA 1.269 53.315 52.037 0.015 0.000 0.613 12 A CB -0.496 18.507 19.000 0.005 0.000 0.829 12 A HN 0.267 nan 8.150 nan 0.000 0.442 13 I N -1.457 119.156 120.570 0.072 0.000 2.361 13 I HA -0.183 3.985 4.170 -0.003 0.000 0.251 13 I C 2.160 178.244 176.117 -0.056 0.000 1.133 13 I CA 0.931 62.243 61.300 0.021 0.000 1.413 13 I CB -0.273 37.808 38.000 0.136 0.000 1.073 13 I HN 0.562 nan 8.210 nan 0.000 0.424 14 W N 0.849 122.077 121.300 -0.120 0.000 2.421 14 W HA -0.121 4.537 4.660 -0.004 0.000 0.270 14 W C 2.233 178.669 176.519 -0.139 0.000 1.233 14 W CA 0.977 58.249 57.345 -0.122 0.000 1.226 14 W CB -0.575 28.819 29.460 -0.110 0.000 1.121 14 W HN 0.345 nan 8.180 nan 0.000 0.579 15 G N 0.394 109.195 108.800 0.002 0.000 2.432 15 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.219 15 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.219 15 G C 1.635 176.429 174.900 -0.177 0.000 1.135 15 G CA 0.662 45.724 45.100 -0.063 0.000 0.767 15 G HN 0.036 nan 8.290 nan 0.000 0.550 16 K N 0.226 120.416 120.400 -0.350 0.000 2.116 16 K HA 0.160 4.478 4.320 -0.003 0.000 0.203 16 K C 2.413 178.591 176.600 -0.702 0.000 1.052 16 K CA 0.386 56.287 56.287 -0.643 0.000 0.952 16 K CB -0.358 31.424 32.500 -1.197 0.000 0.729 16 K HN 0.383 nan 8.250 nan 0.000 0.446 17 I N 1.053 121.219 120.570 -0.673 0.000 2.315 17 I HA -0.232 3.936 4.170 -0.003 0.000 0.248 17 I C 2.216 178.177 176.117 -0.260 0.000 1.117 17 I CA 0.759 61.757 61.300 -0.504 0.000 1.404 17 I CB -0.202 37.241 38.000 -0.928 0.000 1.071 17 I HN 0.000 nan 8.210 nan 0.000 0.419 18 L N 0.683 121.787 121.223 -0.198 0.000 2.046 18 L HA -0.156 4.182 4.340 -0.003 0.000 0.208 18 L C -0.278 176.572 176.870 -0.033 0.000 1.077 18 L CA 1.525 56.327 54.840 -0.063 0.000 0.747 18 L CB -1.762 40.306 42.059 0.015 0.000 0.896 18 L HN 0.216 nan 8.230 nan 0.000 0.432 19 P HA -0.154 nan 4.420 nan 0.000 0.225 19 P C 0.669 177.974 177.300 0.007 0.000 1.148 19 P CA 1.371 64.475 63.100 0.007 0.000 0.779 19 P CB 0.032 31.748 31.700 0.027 0.000 0.780 20 K N -1.386 119.013 120.400 -0.002 0.000 2.455 20 K HA 0.206 4.525 4.320 -0.003 0.000 0.206 20 K C 1.618 178.143 176.600 -0.125 0.000 1.027 20 K CA -0.029 56.223 56.287 -0.059 0.000 1.113 20 K CB 0.127 32.587 32.500 -0.067 0.000 0.850 20 K HN -0.082 nan 8.250 nan 0.000 0.503 21 S N 2.035 117.683 115.700 -0.086 0.000 2.365 21 S HA -0.210 4.258 4.470 -0.003 0.000 0.225 21 S C 1.251 175.802 174.600 -0.081 0.000 1.039 21 S CA 1.941 60.092 58.200 -0.082 0.000 1.033 21 S CB -0.016 63.177 63.200 -0.013 0.000 0.887 21 S HN 0.277 nan 8.310 nan 0.000 0.447 22 D N 0.762 121.124 120.400 -0.063 0.000 2.097 22 D HA -0.092 4.546 4.640 -0.003 0.000 0.195 22 D C 1.995 178.243 176.300 -0.087 0.000 0.989 22 D CA 1.353 55.318 54.000 -0.058 0.000 0.827 22 D CB -0.580 40.196 40.800 -0.040 0.000 0.966 22 D HN 0.675 nan 8.370 nan 0.000 0.456 23 E N 0.293 120.422 120.200 -0.118 0.000 2.077 23 E HA -0.146 4.202 4.350 -0.003 0.000 0.193 23 E C 2.221 178.676 176.600 -0.241 0.000 0.989 23 E CA 0.656 56.966 56.400 -0.150 0.000 0.800 23 E CB -0.126 29.484 29.700 -0.150 0.000 0.746 23 E HN 0.230 nan 8.360 nan 0.000 0.452 24 I N 0.722 121.084 120.570 -0.346 0.000 2.208 24 I HA -0.205 3.963 4.170 -0.003 0.000 0.245 24 I C 2.508 178.517 176.117 -0.180 0.000 1.097 24 I CA 1.199 62.273 61.300 -0.376 0.000 1.363 24 I CB -0.521 37.242 38.000 -0.395 0.000 1.051 24 I HN 0.273 nan 8.210 nan 0.000 0.413 25 G N 0.001 108.731 108.800 -0.116 0.000 2.421 25 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.216 25 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.216 25 G C 1.576 176.451 174.900 -0.042 0.000 1.171 25 G CA 0.508 45.573 45.100 -0.058 0.000 0.775 25 G HN 0.343 nan 8.290 nan 0.000 0.543 26 E N 0.061 120.231 120.200 -0.050 0.000 2.058 26 E HA -0.172 4.176 4.350 -0.003 0.000 0.194 26 E C 2.544 179.138 176.600 -0.009 0.000 0.997 26 E CA 1.047 57.431 56.400 -0.026 0.000 0.801 26 E CB -0.168 29.512 29.700 -0.033 0.000 0.746 26 E HN 0.378 nan 8.360 nan 0.000 0.450 27 Q N -0.253 119.533 119.800 -0.023 0.000 2.084 27 Q HA -0.141 4.197 4.340 -0.003 0.000 0.202 27 Q C 2.073 178.081 176.000 0.013 0.000 0.978 27 Q CA 1.399 57.207 55.803 0.009 0.000 0.844 27 Q CB -0.299 28.456 28.738 0.029 0.000 0.898 27 Q HN 0.316 nan 8.270 nan 0.000 0.426 28 A N 0.723 123.537 122.820 -0.010 0.000 1.873 28 A HA -0.146 4.172 4.320 -0.003 0.000 0.215 28 A C 2.095 179.701 177.584 0.037 0.000 1.186 28 A CA 1.146 53.187 52.037 0.006 0.000 0.616 28 A CB -0.611 18.384 19.000 -0.009 0.000 0.823 28 A HN 0.323 nan 8.150 nan 0.000 0.442 29 L N 0.119 121.364 121.223 0.037 0.000 2.046 29 L HA -0.084 4.254 4.340 -0.003 0.000 0.208 29 L C 2.459 179.358 176.870 0.048 0.000 1.077 29 L CA 2.567 57.438 54.840 0.052 0.000 0.747 29 L CB -0.835 41.268 42.059 0.074 0.000 0.896 29 L HN 0.290 nan 8.230 nan 0.000 0.432 30 S N -0.338 115.389 115.700 0.046 0.000 2.370 30 S HA -0.180 4.288 4.470 -0.003 0.000 0.226 30 S C 1.994 176.633 174.600 0.065 0.000 1.033 30 S CA 1.537 59.766 58.200 0.049 0.000 1.011 30 S CB -0.293 62.931 63.200 0.040 0.000 0.852 30 S HN 0.480 nan 8.310 nan 0.000 0.457 31 R N 0.516 121.062 120.500 0.076 0.000 2.090 31 R HA 0.115 4.453 4.340 -0.003 0.000 0.228 31 R C 2.478 178.895 176.300 0.196 0.000 1.110 31 R CA 1.069 57.236 56.100 0.112 0.000 0.973 31 R CB -0.331 30.030 30.300 0.101 0.000 0.869 31 R HN 0.383 nan 8.270 nan 0.000 0.440 32 M N 0.913 120.622 119.600 0.182 0.000 2.073 32 M HA -0.232 4.246 4.480 -0.003 0.000 0.258 32 M C 1.933 178.373 176.300 0.233 0.000 1.070 32 M CA 1.834 57.276 55.300 0.237 0.000 1.103 32 M CB -0.087 32.596 32.600 0.138 0.000 1.321 32 M HN 0.150 nan 8.290 nan 0.000 0.405 33 L N -0.762 120.534 121.223 0.122 0.000 2.046 33 L HA -0.216 4.122 4.340 -0.003 0.000 0.208 33 L C 2.284 179.212 176.870 0.097 0.000 1.077 33 L CA 1.072 55.965 54.840 0.088 0.000 0.747 33 L CB -0.676 41.392 42.059 0.015 0.000 0.896 33 L HN 0.236 nan 8.230 nan 0.000 0.432 34 V N -1.176 118.788 119.914 0.084 0.000 2.379 34 V HA -0.148 3.970 4.120 -0.003 0.000 0.243 34 V C 2.229 178.331 176.094 0.014 0.000 1.035 34 V CA 1.145 63.474 62.300 0.048 0.000 1.035 34 V CB 0.185 32.030 31.823 0.037 0.000 0.673 34 V HN 0.172 nan 8.190 nan 0.000 0.457 35 V N -1.573 118.353 119.914 0.020 0.000 2.719 35 V HA -0.077 4.041 4.120 -0.003 0.000 0.252 35 V C 0.764 176.579 176.094 -0.465 0.000 1.065 35 V CA 1.191 63.382 62.300 -0.182 0.000 1.086 35 V CB -0.620 31.131 31.823 -0.120 0.000 0.700 35 V HN 0.617 nan 8.190 nan 0.000 0.467 36 Y N 0.507 120.847 120.300 0.067 0.000 2.658 36 Y HA 0.367 4.915 4.550 -0.003 0.000 0.362 36 Y C -1.675 174.266 175.900 0.069 0.000 1.017 36 Y CA -2.135 56.006 58.100 0.067 0.000 1.134 36 Y CB 0.739 39.249 38.460 0.083 0.000 1.144 36 Y HN 0.128 nan 8.280 nan 0.000 0.655 37 P HA -0.226 nan 4.420 nan 0.000 0.228 37 P C 1.106 178.465 177.300 0.099 0.000 1.151 37 P CA 1.198 64.354 63.100 0.092 0.000 0.770 37 P CB 0.337 32.061 31.700 0.040 0.000 0.786 38 Q N 1.062 120.929 119.800 0.112 0.000 2.173 38 Q HA -0.209 4.130 4.340 -0.003 0.000 0.208 38 Q C 1.716 177.794 176.000 0.130 0.000 0.989 38 Q CA 2.619 58.480 55.803 0.098 0.000 0.872 38 Q CB -2.010 26.794 28.738 0.110 0.000 0.909 38 Q HN 0.292 nan 8.270 nan 0.000 0.420 39 T N -1.776 112.909 114.554 0.217 0.000 3.035 39 T HA 0.025 4.373 4.350 -0.003 0.000 0.268 39 T C 1.542 176.478 174.700 0.393 0.000 1.109 39 T CA 0.899 63.206 62.100 0.344 0.000 1.119 39 T CB -0.025 69.053 68.868 0.351 0.000 0.900 39 T HN 0.329 nan 8.240 nan 0.000 0.503 40 K N 1.232 121.772 120.400 0.234 0.000 2.280 40 K HA 0.144 4.462 4.320 -0.003 0.000 0.202 40 K C 2.621 179.274 176.600 0.088 0.000 1.047 40 K CA 0.876 57.285 56.287 0.203 0.000 0.942 40 K CB -0.442 32.118 32.500 0.101 0.000 0.739 40 K HN 0.491 nan 8.250 nan 0.000 0.457 41 A N 0.566 123.346 122.820 -0.066 0.000 2.084 41 A HA -0.191 4.127 4.320 -0.003 0.000 0.221 41 A C 1.309 178.597 177.584 -0.494 0.000 1.161 41 A CA 1.370 53.221 52.037 -0.310 0.000 0.653 41 A CB -0.570 18.156 19.000 -0.457 0.000 0.802 41 A HN 0.349 nan 8.150 nan 0.000 0.457 42 Y N -3.076 117.097 120.300 -0.210 0.000 2.457 42 Y HA 0.279 4.828 4.550 -0.001 0.000 0.263 42 Y C 0.540 175.971 175.900 -0.781 0.000 1.164 42 Y CA -0.028 57.736 58.100 -0.559 0.000 1.274 42 Y CB 0.166 38.125 38.460 -0.835 0.000 1.097 42 Y HN 0.301 nan 8.280 nan 0.000 0.523 43 F N -1.766 118.079 119.950 -0.174 0.000 2.791 43 F HA 0.177 4.701 4.527 -0.005 0.000 0.316 43 F C 1.781 177.373 175.800 -0.347 0.000 1.134 43 F CA -0.350 57.309 58.000 -0.569 0.000 1.222 43 F CB -0.018 38.424 39.000 -0.930 0.000 1.034 43 F HN -0.074 nan 8.300 nan 0.000 0.516 44 S N -0.423 115.292 115.700 0.025 0.000 2.515 44 S HA -0.195 4.274 4.470 -0.003 0.000 0.231 44 S C 1.892 176.561 174.600 0.114 0.000 0.987 44 S CA 1.325 59.557 58.200 0.055 0.000 0.936 44 S CB -0.788 62.427 63.200 0.025 0.000 0.766 44 S HN 0.602 nan 8.310 nan 0.000 0.528 45 H N -1.599 117.467 119.070 -0.006 0.000 2.548 45 H HA 0.142 4.695 4.556 -0.004 0.000 0.268 45 H C -0.067 175.415 175.328 0.258 0.000 0.975 45 H CA -0.319 55.780 56.048 0.085 0.000 1.195 45 H CB -0.762 29.033 29.762 0.054 0.000 1.397 45 H HN 0.417 nan 8.280 nan 0.000 0.572 46 W N 1.131 122.252 121.300 -0.298 0.000 2.184 46 W HA 0.487 5.147 4.660 -0.001 0.000 0.338 46 W C 1.491 177.972 176.519 -0.063 0.000 1.257 46 W CA -0.396 56.829 57.345 -0.200 0.000 1.243 46 W CB 0.660 30.023 29.460 -0.161 0.000 1.122 46 W HN 0.179 nan 8.180 nan 0.000 0.585 47 A N 1.441 124.361 122.820 0.168 0.000 2.067 47 A HA 0.043 4.361 4.320 -0.003 0.000 0.219 47 A C 0.810 178.455 177.584 0.101 0.000 1.158 47 A CA 1.574 53.668 52.037 0.094 0.000 0.661 47 A CB -0.136 18.884 19.000 0.032 0.000 0.801 47 A HN 0.355 nan 8.150 nan 0.000 0.452 48 S N -2.295 113.495 115.700 0.149 0.000 2.537 48 S HA 0.392 4.860 4.470 -0.003 0.000 0.271 48 S C -0.281 174.470 174.600 0.251 0.000 1.148 48 S CA 0.074 58.357 58.200 0.139 0.000 0.868 48 S CB 1.686 64.926 63.200 0.066 0.000 1.115 48 S HN 0.923 nan 8.310 nan 0.000 0.461 49 V N 1.377 121.409 119.914 0.198 0.000 3.176 49 V HA 0.747 4.865 4.120 -0.003 0.000 0.332 49 V C 0.642 176.804 176.094 0.114 0.000 1.414 49 V CA 0.179 62.599 62.300 0.201 0.000 1.133 49 V CB -0.205 31.698 31.823 0.133 0.000 1.088 49 V HN 0.925 nan 8.190 nan 0.000 0.473 50 A N 1.655 124.526 122.820 0.085 0.000 2.425 50 A HA 0.658 4.976 4.320 -0.003 0.000 0.249 50 A C -2.263 175.347 177.584 0.043 0.000 1.084 50 A CA -1.183 50.885 52.037 0.052 0.000 0.781 50 A CB -0.318 18.703 19.000 0.036 0.000 1.019 50 A HN 0.410 nan 8.150 nan 0.000 0.490 51 P HA 0.172 nan 4.420 nan 0.000 0.264 51 P C 1.110 178.420 177.300 0.016 0.000 1.183 51 P CA 1.965 65.081 63.100 0.028 0.000 0.763 51 P CB 0.508 32.223 31.700 0.025 0.000 0.807 52 G N 1.950 110.755 108.800 0.009 0.000 2.189 52 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.267 52 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.267 52 G C 0.468 175.359 174.900 -0.015 0.000 0.975 52 G CA 0.462 45.559 45.100 -0.004 0.000 0.644 52 G HN 0.813 nan 8.290 nan 0.000 0.537 53 S N -0.056 115.637 115.700 -0.012 0.000 2.580 53 S HA 0.630 5.098 4.470 -0.003 0.000 0.266 53 S C 1.883 176.442 174.600 -0.068 0.000 1.354 53 S CA 0.565 58.748 58.200 -0.028 0.000 1.008 53 S CB 1.472 64.665 63.200 -0.011 0.000 0.898 53 S HN 1.751 nan 8.310 nan 0.000 0.555 54 A N 1.982 124.755 122.820 -0.080 0.000 1.892 54 A HA -0.007 4.311 4.320 -0.003 0.000 0.218 54 A C -0.242 177.217 177.584 -0.208 0.000 1.188 54 A CA 1.775 53.743 52.037 -0.115 0.000 0.631 54 A CB -2.289 16.653 19.000 -0.097 0.000 0.822 54 A HN 0.764 nan 8.150 nan 0.000 0.447 55 P HA -0.067 nan 4.420 nan 0.000 0.217 55 P C 1.560 178.435 177.300 -0.709 0.000 1.150 55 P CA 1.124 63.834 63.100 -0.651 0.000 0.832 55 P CB -0.075 31.152 31.700 -0.788 0.000 0.787 56 V N 0.046 119.748 119.914 -0.353 0.000 2.379 56 V HA -0.209 3.909 4.120 -0.003 0.000 0.245 56 V C 2.282 178.321 176.094 -0.092 0.000 1.044 56 V CA 1.703 63.922 62.300 -0.134 0.000 1.036 56 V CB -0.925 30.907 31.823 0.014 0.000 0.664 56 V HN 0.110 nan 8.190 nan 0.000 0.453 57 K N 0.061 120.402 120.400 -0.099 0.000 2.032 57 K HA -0.231 4.087 4.320 -0.003 0.000 0.209 57 K C 2.331 178.886 176.600 -0.075 0.000 1.048 57 K CA 1.690 57.934 56.287 -0.071 0.000 0.927 57 K CB -0.222 32.241 32.500 -0.063 0.000 0.712 57 K HN 0.307 nan 8.250 nan 0.000 0.441 58 K N 0.061 120.393 120.400 -0.114 0.000 2.026 58 K HA -0.228 4.090 4.320 -0.003 0.000 0.208 58 K C 2.174 178.756 176.600 -0.030 0.000 1.048 58 K CA 1.759 57.993 56.287 -0.089 0.000 0.929 58 K CB -0.130 32.286 32.500 -0.141 0.000 0.713 58 K HN 0.176 nan 8.250 nan 0.000 0.439 59 H N -0.510 118.464 119.070 -0.159 0.000 2.428 59 H HA 0.058 4.612 4.556 -0.003 0.000 0.296 59 H C 1.773 177.137 175.328 0.060 0.000 1.062 59 H CA 1.576 57.623 56.048 -0.003 0.000 1.350 59 H CB -0.363 29.466 29.762 0.112 0.000 1.403 59 H HN 0.372 nan 8.280 nan 0.000 0.533 60 G N 0.764 109.555 108.800 -0.014 0.000 2.469 60 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.219 60 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.219 60 G C 1.740 176.597 174.900 -0.071 0.000 1.150 60 G CA 1.270 46.342 45.100 -0.046 0.000 0.763 60 G HN 0.470 nan 8.290 nan 0.000 0.561 61 I N 0.626 121.162 120.570 -0.057 0.000 2.179 61 I HA -0.171 3.997 4.170 -0.003 0.000 0.242 61 I C 3.018 179.111 176.117 -0.040 0.000 1.088 61 I CA 1.539 62.816 61.300 -0.037 0.000 1.357 61 I CB -0.635 37.351 38.000 -0.024 0.000 1.051 61 I HN 0.103 nan 8.210 nan 0.000 0.409 62 T N 1.342 115.853 114.554 -0.072 0.000 2.684 62 T HA -0.166 4.182 4.350 -0.003 0.000 0.267 62 T C 1.903 176.545 174.700 -0.096 0.000 1.036 62 T CA 1.557 63.617 62.100 -0.067 0.000 1.148 62 T CB -0.316 68.522 68.868 -0.048 0.000 0.863 62 T HN 0.231 nan 8.240 nan 0.000 0.436 63 I N 0.500 120.949 120.570 -0.203 0.000 2.113 63 I HA -0.182 3.986 4.170 -0.003 0.000 0.238 63 I C 2.623 178.740 176.117 0.001 0.000 1.070 63 I CA 1.116 62.353 61.300 -0.105 0.000 1.332 63 I CB -0.341 37.593 38.000 -0.110 0.000 1.044 63 I HN 0.187 nan 8.210 nan 0.000 0.402 64 M N 0.381 119.991 119.600 0.016 0.000 2.117 64 M HA -0.186 4.292 4.480 -0.003 0.000 0.262 64 M C 2.046 178.417 176.300 0.119 0.000 1.065 64 M CA 1.675 57.029 55.300 0.090 0.000 1.114 64 M CB -1.636 30.998 32.600 0.056 0.000 1.361 64 M HN 0.249 nan 8.290 nan 0.000 0.408 65 N N 0.415 119.159 118.700 0.073 0.000 2.094 65 N HA -0.219 4.519 4.740 -0.003 0.000 0.191 65 N C 1.685 177.264 175.510 0.115 0.000 1.023 65 N CA 1.337 54.440 53.050 0.089 0.000 0.857 65 N CB -0.443 38.080 38.487 0.060 0.000 1.013 65 N HN 0.388 nan 8.380 nan 0.000 0.426 66 Q N 0.710 120.567 119.800 0.096 0.000 2.046 66 Q HA 0.102 4.440 4.340 -0.003 0.000 0.200 66 Q C 1.967 178.055 176.000 0.147 0.000 0.975 66 Q CA 1.112 56.983 55.803 0.113 0.000 0.836 66 Q CB -0.272 28.499 28.738 0.055 0.000 0.896 66 Q HN 0.421 nan 8.270 nan 0.000 0.428 67 I N 0.746 121.397 120.570 0.135 0.000 2.226 67 I HA -0.270 3.898 4.170 -0.003 0.000 0.245 67 I C 1.532 177.737 176.117 0.147 0.000 1.100 67 I CA 1.251 62.647 61.300 0.160 0.000 1.374 67 I CB -0.456 37.683 38.000 0.232 0.000 1.057 67 I HN 0.219 nan 8.210 nan 0.000 0.413 68 D N 0.842 121.376 120.400 0.222 0.000 2.133 68 D HA -0.242 4.396 4.640 -0.003 0.000 0.195 68 D C 1.824 178.150 176.300 0.042 0.000 0.997 68 D CA 1.452 55.562 54.000 0.182 0.000 0.840 68 D CB -0.450 40.496 40.800 0.244 0.000 0.947 68 D HN 0.316 nan 8.370 nan 0.000 0.452 69 D N -0.092 120.373 120.400 0.109 0.000 2.117 69 D HA -0.093 4.545 4.640 -0.003 0.000 0.198 69 D C 2.088 178.397 176.300 0.016 0.000 0.982 69 D CA 0.422 54.496 54.000 0.122 0.000 0.828 69 D CB -0.213 40.763 40.800 0.292 0.000 0.967 69 D HN 0.145 nan 8.370 nan 0.000 0.464 70 C N 0.036 119.385 119.300 0.081 0.000 2.403 70 C HA -0.117 4.341 4.460 -0.003 0.000 0.277 70 C C 2.879 177.816 174.990 -0.089 0.000 1.248 70 C CA 0.428 59.470 59.018 0.040 0.000 1.762 70 C CB -0.948 26.924 27.740 0.219 0.000 2.014 70 C HN 0.227 nan 8.230 nan 0.000 0.486 71 V N 1.018 120.779 119.914 -0.254 0.000 2.469 71 V HA -0.137 3.981 4.120 -0.003 0.000 0.251 71 V C 2.459 178.332 176.094 -0.368 0.000 1.064 71 V CA 2.271 64.255 62.300 -0.527 0.000 1.066 71 V CB -1.289 30.078 31.823 -0.761 0.000 0.667 71 V HN 0.683 nan 8.190 nan 0.000 0.461 72 G N -1.899 106.720 108.800 -0.302 0.000 2.848 72 G HA2 -0.079 3.879 3.960 -0.003 0.000 0.208 72 G HA3 -0.079 3.879 3.960 -0.003 0.000 0.208 72 G C 0.847 175.332 174.900 -0.691 0.000 1.152 72 G CA 0.145 44.993 45.100 -0.420 0.000 0.789 72 G HN 0.660 nan 8.290 nan 0.000 0.531 73 H N -0.641 118.192 119.070 -0.394 0.000 2.637 73 H HA 0.231 4.785 4.556 -0.003 0.000 0.245 73 H C 1.390 176.605 175.328 -0.188 0.000 1.190 73 H CA -0.340 55.480 56.048 -0.380 0.000 0.934 73 H CB 0.288 29.568 29.762 -0.805 0.000 1.950 73 H HN 0.296 nan 8.280 nan 0.000 0.614 74 M N 0.057 119.603 119.600 -0.091 0.000 2.549 74 M HA -0.094 4.384 4.480 -0.003 0.000 0.260 74 M C 0.713 177.028 176.300 0.025 0.000 1.076 74 M CA 1.185 56.471 55.300 -0.022 0.000 1.090 74 M CB 0.101 32.633 32.600 -0.113 0.000 1.418 74 M HN 0.100 nan 8.290 nan 0.000 0.486 75 D N -0.035 120.368 120.400 0.006 0.000 2.249 75 D HA -0.042 4.596 4.640 -0.003 0.000 0.205 75 D C 0.338 176.687 176.300 0.083 0.000 0.962 75 D CA 1.089 55.107 54.000 0.030 0.000 0.860 75 D CB 0.133 40.932 40.800 -0.002 0.000 0.955 75 D HN 0.188 nan 8.370 nan 0.000 0.505 76 D N -0.160 120.310 120.400 0.117 0.000 2.849 76 D HA 0.144 4.782 4.640 -0.003 0.000 0.314 76 D C 1.113 177.552 176.300 0.232 0.000 1.210 76 D CA -0.162 53.943 54.000 0.175 0.000 0.756 76 D CB -0.070 40.824 40.800 0.157 0.000 1.222 76 D HN -0.080 nan 8.370 nan 0.000 0.521 77 L N 0.314 121.680 121.223 0.238 0.000 2.046 77 L HA -0.087 4.251 4.340 -0.003 0.000 0.208 77 L C 1.673 178.617 176.870 0.123 0.000 1.077 77 L CA 0.981 55.926 54.840 0.176 0.000 0.747 77 L CB -0.287 41.815 42.059 0.073 0.000 0.896 77 L HN 0.261 nan 8.230 nan 0.000 0.432 78 F N 0.076 120.074 119.950 0.080 0.000 2.051 78 F HA -0.145 4.380 4.527 -0.003 0.000 0.296 78 F C 2.578 178.410 175.800 0.052 0.000 1.122 78 F CA 1.576 59.606 58.000 0.051 0.000 1.201 78 F CB -1.434 37.589 39.000 0.038 0.000 0.978 78 F HN 0.014 nan 8.300 nan 0.000 0.472 79 G N -0.477 108.480 108.800 0.263 0.000 2.491 79 G HA2 -0.356 3.602 3.960 -0.003 0.000 0.218 79 G HA3 -0.356 3.602 3.960 -0.003 0.000 0.218 79 G C 1.672 176.645 174.900 0.121 0.000 1.180 79 G CA 0.967 46.164 45.100 0.162 0.000 0.774 79 G HN 0.309 nan 8.290 nan 0.000 0.562 80 F N 1.045 120.991 119.950 -0.005 0.000 2.147 80 F HA -0.052 4.473 4.527 -0.003 0.000 0.301 80 F C 2.138 177.871 175.800 -0.112 0.000 1.084 80 F CA 1.255 59.189 58.000 -0.110 0.000 1.268 80 F CB -0.100 38.793 39.000 -0.179 0.000 1.009 80 F HN 0.051 nan 8.300 nan 0.000 0.486 81 L N -0.660 120.496 121.223 -0.112 0.000 2.611 81 L HA -0.002 4.336 4.340 -0.003 0.000 0.229 81 L C 1.835 178.614 176.870 -0.153 0.000 1.137 81 L CA 0.227 54.936 54.840 -0.220 0.000 0.901 81 L CB -0.618 41.328 42.059 -0.188 0.000 1.098 81 L HN 0.048 nan 8.230 nan 0.000 0.456 82 T N -0.183 114.314 114.554 -0.095 0.000 2.684 82 T HA -0.213 4.135 4.350 -0.003 0.000 0.267 82 T C 1.889 176.550 174.700 -0.065 0.000 1.036 82 T CA 1.447 63.523 62.100 -0.041 0.000 1.148 82 T CB -0.017 68.847 68.868 -0.008 0.000 0.863 82 T HN 0.336 nan 8.240 nan 0.000 0.436 83 K N 0.400 120.736 120.400 -0.107 0.000 2.057 83 K HA -0.004 4.314 4.320 -0.003 0.000 0.207 83 K C 2.185 178.741 176.600 -0.072 0.000 1.049 83 K CA 0.895 57.126 56.287 -0.093 0.000 0.931 83 K CB -0.331 32.098 32.500 -0.118 0.000 0.714 83 K HN 0.113 nan 8.250 nan 0.000 0.440 84 L N 0.965 122.133 121.223 -0.092 0.000 2.109 84 L HA -0.074 4.264 4.340 -0.003 0.000 0.207 84 L C 2.407 179.330 176.870 0.089 0.000 1.086 84 L CA 1.448 56.284 54.840 -0.006 0.000 0.760 84 L CB -0.582 41.434 42.059 -0.072 0.000 0.910 84 L HN 0.073 nan 8.230 nan 0.000 0.437 85 S N -0.601 115.095 115.700 -0.007 0.000 2.353 85 S HA -0.271 4.197 4.470 -0.003 0.000 0.222 85 S C 2.047 176.646 174.600 -0.001 0.000 1.035 85 S CA 1.653 59.880 58.200 0.045 0.000 1.025 85 S CB -0.325 62.900 63.200 0.041 0.000 0.902 85 S HN 0.577 nan 8.310 nan 0.000 0.440 86 E N 0.978 121.151 120.200 -0.045 0.000 2.085 86 E HA -0.116 4.232 4.350 -0.003 0.000 0.194 86 E C 2.014 178.551 176.600 -0.105 0.000 0.994 86 E CA 1.422 57.763 56.400 -0.099 0.000 0.801 86 E CB -0.670 28.989 29.700 -0.068 0.000 0.743 86 E HN 0.615 nan 8.360 nan 0.000 0.453 87 L N -0.430 120.761 121.223 -0.053 0.000 2.017 87 L HA -0.234 4.104 4.340 -0.003 0.000 0.208 87 L C 2.116 178.920 176.870 -0.110 0.000 1.073 87 L CA 1.967 56.760 54.840 -0.078 0.000 0.745 87 L CB -0.264 41.755 42.059 -0.067 0.000 0.894 87 L HN 0.294 nan 8.230 nan 0.000 0.432 88 H N -0.809 118.232 119.070 -0.049 0.000 2.389 88 H HA -0.065 4.488 4.556 -0.004 0.000 0.299 88 H C 2.137 177.403 175.328 -0.104 0.000 1.081 88 H CA 1.388 57.458 56.048 0.036 0.000 1.345 88 H CB -0.130 29.800 29.762 0.279 0.000 1.393 88 H HN 0.511 nan 8.280 nan 0.000 0.520 89 A N -0.424 122.176 122.820 -0.366 0.000 1.855 89 A HA -0.136 4.182 4.320 -0.003 0.000 0.215 89 A C 2.285 179.659 177.584 -0.349 0.000 1.191 89 A CA 2.106 53.611 52.037 -0.887 0.000 0.613 89 A CB -0.640 17.608 19.000 -1.254 0.000 0.829 89 A HN 0.409 nan 8.150 nan 0.000 0.442 90 T N -1.264 113.151 114.554 -0.232 0.000 2.953 90 T HA 0.043 4.391 4.350 -0.003 0.000 0.247 90 T C 2.011 176.650 174.700 -0.102 0.000 1.029 90 T CA 1.127 63.143 62.100 -0.140 0.000 1.144 90 T CB -0.008 68.790 68.868 -0.116 0.000 0.870 90 T HN 0.452 nan 8.240 nan 0.000 0.446 91 K N 0.876 121.213 120.400 -0.106 0.000 2.021 91 K HA 0.131 4.449 4.320 -0.003 0.000 0.205 91 K C 2.031 178.570 176.600 -0.103 0.000 1.047 91 K CA 0.931 57.159 56.287 -0.097 0.000 0.943 91 K CB -0.105 32.334 32.500 -0.102 0.000 0.725 91 K HN 0.253 nan 8.250 nan 0.000 0.439 92 L N 0.211 121.362 121.223 -0.119 0.000 2.354 92 L HA 0.136 4.474 4.340 -0.003 0.000 0.212 92 L C 0.368 177.211 176.870 -0.045 0.000 1.091 92 L CA 0.028 54.795 54.840 -0.122 0.000 0.828 92 L CB 0.012 41.951 42.059 -0.201 0.000 0.973 92 L HN 0.194 nan 8.230 nan 0.000 0.461 93 R N 0.550 121.038 120.500 -0.020 0.000 3.264 93 R HA -0.133 4.205 4.340 -0.003 0.000 0.251 93 R C -0.757 175.618 176.300 0.125 0.000 0.971 93 R CA -0.032 56.101 56.100 0.054 0.000 0.658 93 R CB -2.091 28.235 30.300 0.043 0.000 1.095 93 R HN 0.083 nan 8.270 nan 0.000 0.443 94 V N 1.477 121.428 119.914 0.062 0.000 2.406 94 V HA 0.041 4.159 4.120 -0.003 0.000 0.272 94 V C 0.811 176.834 176.094 -0.119 0.000 1.043 94 V CA -0.493 61.658 62.300 -0.249 0.000 0.915 94 V CB 1.555 33.201 31.823 -0.295 0.000 0.988 94 V HN 0.175 nan 8.190 nan 0.000 0.466 95 D N 8.549 128.881 120.400 -0.113 0.000 2.412 95 D HA 0.061 4.699 4.640 -0.003 0.000 0.257 95 D C -1.234 174.742 176.300 -0.540 0.000 1.217 95 D CA -1.693 52.206 54.000 -0.168 0.000 0.897 95 D CB 1.652 42.446 40.800 -0.009 0.000 1.132 95 D HN 0.266 nan 8.370 nan 0.000 0.493 96 P HA -0.128 nan 4.420 nan 0.000 0.228 96 P C 1.086 177.914 177.300 -0.786 0.000 1.151 96 P CA 0.927 63.307 63.100 -1.201 0.000 0.770 96 P CB -0.254 30.869 31.700 -0.962 0.000 0.786 97 T N -3.709 110.580 114.554 -0.442 0.000 2.977 97 T HA -0.097 4.251 4.350 -0.003 0.000 0.271 97 T C 1.627 176.183 174.700 -0.241 0.000 1.105 97 T CA 0.890 62.837 62.100 -0.256 0.000 1.116 97 T CB -0.957 67.824 68.868 -0.145 0.000 0.878 97 T HN 0.110 nan 8.240 nan 0.000 0.509 98 N N 0.552 119.043 118.700 -0.348 0.000 2.396 98 N HA 0.025 4.763 4.740 -0.003 0.000 0.180 98 N C 1.157 176.612 175.510 -0.092 0.000 1.028 98 N CA 0.696 53.628 53.050 -0.197 0.000 0.893 98 N CB -0.296 38.089 38.487 -0.170 0.000 0.967 98 N HN 0.370 nan 8.380 nan 0.000 0.440 99 F N 2.307 122.197 119.950 -0.100 0.000 2.126 99 F HA -0.152 4.374 4.527 -0.001 0.000 0.299 99 F C 2.371 178.116 175.800 -0.091 0.000 1.096 99 F CA 0.893 58.827 58.000 -0.110 0.000 1.255 99 F CB -0.739 38.167 39.000 -0.158 0.000 0.997 99 F HN 0.157 nan 8.300 nan 0.000 0.479 100 K N 0.528 120.974 120.400 0.076 0.000 2.283 100 K HA -0.090 4.228 4.320 -0.003 0.000 0.202 100 K C 1.876 178.469 176.600 -0.011 0.000 1.048 100 K CA 1.593 57.895 56.287 0.025 0.000 0.948 100 K CB -0.657 31.843 32.500 -0.001 0.000 0.742 100 K HN 0.265 nan 8.250 nan 0.000 0.458 101 I N 1.063 121.594 120.570 -0.066 0.000 2.202 101 I HA -0.236 3.932 4.170 -0.003 0.000 0.242 101 I C 2.377 178.442 176.117 -0.086 0.000 1.091 101 I CA 0.639 61.826 61.300 -0.188 0.000 1.368 101 I CB -0.319 37.526 38.000 -0.258 0.000 1.058 101 I HN 0.114 nan 8.210 nan 0.000 0.410 102 L N 1.449 122.680 121.223 0.014 0.000 2.042 102 L HA -0.169 4.169 4.340 -0.003 0.000 0.210 102 L C 2.625 179.520 176.870 0.043 0.000 1.076 102 L CA 2.095 56.966 54.840 0.052 0.000 0.749 102 L CB -0.871 41.248 42.059 0.101 0.000 0.893 102 L HN 0.208 nan 8.230 nan 0.000 0.432 103 A N -1.127 121.721 122.820 0.047 0.000 1.892 103 A HA -0.359 3.959 4.320 -0.003 0.000 0.218 103 A C 2.313 179.947 177.584 0.083 0.000 1.188 103 A CA 2.121 54.192 52.037 0.057 0.000 0.631 103 A CB -1.153 17.878 19.000 0.051 0.000 0.822 103 A HN 0.751 nan 8.150 nan 0.000 0.447 104 H N 0.361 119.427 119.070 -0.005 0.000 2.321 104 H HA -0.081 4.473 4.556 -0.003 0.000 0.300 104 H C 1.996 177.336 175.328 0.021 0.000 1.087 104 H CA 2.098 58.153 56.048 0.012 0.000 1.319 104 H CB -0.231 29.501 29.762 -0.049 0.000 1.379 104 H HN 0.452 nan 8.280 nan 0.000 0.501 105 N N 0.200 118.837 118.700 -0.106 0.000 2.166 105 N HA -0.138 4.600 4.740 -0.003 0.000 0.186 105 N C 2.041 177.490 175.510 -0.103 0.000 1.019 105 N CA 1.185 54.169 53.050 -0.111 0.000 0.856 105 N CB -0.304 38.205 38.487 0.037 0.000 0.993 105 N HN 0.329 nan 8.380 nan 0.000 0.426 106 L N 1.779 122.972 121.223 -0.051 0.000 2.017 106 L HA -0.046 4.292 4.340 -0.003 0.000 0.208 106 L C 2.077 178.872 176.870 -0.126 0.000 1.073 106 L CA 1.228 56.038 54.840 -0.050 0.000 0.745 106 L CB -0.649 41.428 42.059 0.031 0.000 0.894 106 L HN 0.074 nan 8.230 nan 0.000 0.432 107 I N -1.576 118.927 120.570 -0.111 0.000 2.163 107 I HA -0.335 3.833 4.170 -0.003 0.000 0.243 107 I C 2.373 178.282 176.117 -0.348 0.000 1.085 107 I CA 1.478 62.666 61.300 -0.187 0.000 1.347 107 I CB -0.397 37.603 38.000 -0.000 0.000 1.044 107 I HN 0.094 nan 8.210 nan 0.000 0.408 108 V N 0.364 120.099 119.914 -0.299 0.000 2.282 108 V HA -0.286 3.832 4.120 -0.003 0.000 0.249 108 V C 2.376 178.353 176.094 -0.196 0.000 1.057 108 V CA 1.843 63.995 62.300 -0.245 0.000 1.032 108 V CB -0.508 31.166 31.823 -0.249 0.000 0.645 108 V HN 0.264 nan 8.190 nan 0.000 0.447 109 V N -0.480 119.340 119.914 -0.157 0.000 2.358 109 V HA -0.205 3.913 4.120 -0.003 0.000 0.246 109 V C 2.137 178.185 176.094 -0.077 0.000 1.047 109 V CA 1.976 64.245 62.300 -0.051 0.000 1.035 109 V CB -0.415 31.383 31.823 -0.042 0.000 0.658 109 V HN 0.443 nan 8.190 nan 0.000 0.452 110 I N 0.535 120.937 120.570 -0.280 0.000 2.226 110 I HA -0.253 3.915 4.170 -0.003 0.000 0.245 110 I C 2.681 178.544 176.117 -0.423 0.000 1.100 110 I CA 1.498 62.587 61.300 -0.353 0.000 1.374 110 I CB -0.602 37.022 38.000 -0.627 0.000 1.057 110 I HN 0.285 nan 8.210 nan 0.000 0.413 111 A N 0.796 123.205 122.820 -0.685 0.000 1.883 111 A HA -0.232 4.086 4.320 -0.003 0.000 0.217 111 A C 2.538 180.040 177.584 -0.137 0.000 1.186 111 A CA 2.111 53.935 52.037 -0.356 0.000 0.624 111 A CB -0.947 17.943 19.000 -0.184 0.000 0.822 111 A HN 0.446 nan 8.150 nan 0.000 0.444 112 A N -2.027 120.705 122.820 -0.147 0.000 1.972 112 A HA -0.039 4.279 4.320 -0.003 0.000 0.219 112 A C 2.044 179.424 177.584 -0.341 0.000 1.169 112 A CA 1.566 53.489 52.037 -0.190 0.000 0.635 112 A CB -0.633 18.258 19.000 -0.181 0.000 0.810 112 A HN 0.609 nan 8.150 nan 0.000 0.446 113 Y N -2.535 117.542 120.300 -0.372 0.000 2.448 113 Y HA 0.202 4.750 4.550 -0.004 0.000 0.289 113 Y C 0.269 175.545 175.900 -1.039 0.000 1.114 113 Y CA 0.643 58.321 58.100 -0.703 0.000 1.235 113 Y CB 0.255 38.216 38.460 -0.832 0.000 1.045 113 Y HN 0.264 nan 8.280 nan 0.000 0.554 114 F N 0.143 120.102 119.950 0.015 0.000 2.577 114 F HA 0.325 4.850 4.527 -0.003 0.000 0.342 114 F C -1.904 173.932 175.800 0.060 0.000 1.479 114 F CA -1.935 56.078 58.000 0.021 0.000 1.110 114 F CB 0.764 39.770 39.000 0.009 0.000 1.306 114 F HN -0.138 nan 8.300 nan 0.000 0.554 115 P HA -0.199 nan 4.420 nan 0.000 0.217 115 P C 1.567 178.963 177.300 0.160 0.000 1.150 115 P CA 1.597 64.775 63.100 0.130 0.000 0.832 115 P CB 0.361 32.087 31.700 0.042 0.000 0.787 116 A N 0.408 123.312 122.820 0.141 0.000 1.898 116 A HA -0.168 4.150 4.320 -0.003 0.000 0.216 116 A C 2.121 179.787 177.584 0.136 0.000 1.181 116 A CA 1.668 53.776 52.037 0.117 0.000 0.620 116 A CB -1.111 17.945 19.000 0.093 0.000 0.819 116 A HN 0.126 nan 8.150 nan 0.000 0.442 117 E N -1.434 118.878 120.200 0.186 0.000 2.216 117 E HA 0.046 4.394 4.350 -0.003 0.000 0.192 117 E C 0.309 177.030 176.600 0.203 0.000 0.988 117 E CA 0.221 56.718 56.400 0.161 0.000 0.834 117 E CB -0.106 29.675 29.700 0.134 0.000 0.772 117 E HN 0.516 nan 8.360 nan 0.000 0.479 118 F N 2.729 122.735 119.950 0.094 0.000 2.640 118 F HA 0.108 4.632 4.527 -0.004 0.000 0.354 118 F C 0.248 176.107 175.800 0.098 0.000 1.213 118 F CA -0.575 57.479 58.000 0.090 0.000 1.314 118 F CB -0.718 38.332 39.000 0.084 0.000 1.679 118 F HN -0.196 nan 8.300 nan 0.000 0.622 119 T N 1.019 115.535 114.554 -0.063 0.000 2.813 119 T HA 0.176 4.524 4.350 -0.003 0.000 0.297 119 T C -1.519 173.082 174.700 -0.166 0.000 1.036 119 T CA -1.447 60.613 62.100 -0.067 0.000 1.044 119 T CB 1.018 69.868 68.868 -0.030 0.000 0.993 119 T HN 0.121 nan 8.240 nan 0.000 0.535 120 P HA -0.124 nan 4.420 nan 0.000 0.217 120 P C 1.262 178.488 177.300 -0.123 0.000 1.151 120 P CA 1.240 64.284 63.100 -0.093 0.000 0.849 120 P CB 0.034 31.700 31.700 -0.057 0.000 0.787 121 E N -0.992 119.154 120.200 -0.089 0.000 2.047 121 E HA -0.139 4.209 4.350 -0.003 0.000 0.191 121 E C 2.016 178.575 176.600 -0.069 0.000 0.987 121 E CA 0.955 57.315 56.400 -0.066 0.000 0.799 121 E CB -0.784 28.892 29.700 -0.039 0.000 0.752 121 E HN 0.126 nan 8.360 nan 0.000 0.449 122 I N 0.928 121.440 120.570 -0.098 0.000 2.163 122 I HA -0.303 3.865 4.170 -0.003 0.000 0.243 122 I C 2.433 178.461 176.117 -0.147 0.000 1.085 122 I CA 1.817 63.063 61.300 -0.090 0.000 1.347 122 I CB -1.454 36.501 38.000 -0.075 0.000 1.044 122 I HN 0.323 nan 8.210 nan 0.000 0.408 123 H N 0.615 119.302 119.070 -0.637 0.000 2.289 123 H HA -0.261 4.293 4.556 -0.004 0.000 0.296 123 H C 2.340 177.600 175.328 -0.112 0.000 1.091 123 H CA 1.926 57.596 56.048 -0.631 0.000 1.274 123 H CB 0.052 29.395 29.762 -0.698 0.000 1.364 123 H HN 0.163 nan 8.280 nan 0.000 0.490 124 L N 0.672 121.871 121.223 -0.040 0.000 1.997 124 L HA -0.222 4.116 4.340 -0.003 0.000 0.216 124 L C 2.421 179.335 176.870 0.075 0.000 1.074 124 L CA 2.244 57.068 54.840 -0.026 0.000 0.763 124 L CB -1.065 40.959 42.059 -0.058 0.000 0.890 124 L HN 0.221 nan 8.230 nan 0.000 0.434 125 S N -1.170 114.576 115.700 0.077 0.000 2.368 125 S HA -0.137 4.331 4.470 -0.003 0.000 0.225 125 S C 1.959 176.689 174.600 0.217 0.000 1.030 125 S CA 1.327 59.595 58.200 0.113 0.000 0.999 125 S CB -0.437 62.806 63.200 0.071 0.000 0.844 125 S HN 0.371 nan 8.310 nan 0.000 0.459 126 V N 1.949 122.041 119.914 0.297 0.000 2.343 126 V HA -0.199 3.919 4.120 -0.003 0.000 0.247 126 V C 2.223 178.568 176.094 0.418 0.000 1.051 126 V CA 2.098 64.684 62.300 0.475 0.000 1.036 126 V CB -0.706 31.495 31.823 0.630 0.000 0.654 126 V HN 0.431 nan 8.190 nan 0.000 0.451 127 D N -0.015 120.595 120.400 0.350 0.000 2.117 127 D HA -0.171 4.467 4.640 -0.003 0.000 0.197 127 D C 2.232 178.638 176.300 0.176 0.000 0.987 127 D CA 1.359 55.520 54.000 0.269 0.000 0.829 127 D CB -0.089 40.872 40.800 0.267 0.000 0.961 127 D HN 0.350 nan 8.370 nan 0.000 0.460 128 K N -0.749 119.752 120.400 0.167 0.000 2.063 128 K HA -0.150 4.168 4.320 -0.003 0.000 0.208 128 K C 2.075 178.768 176.600 0.156 0.000 1.048 128 K CA 1.061 57.429 56.287 0.135 0.000 0.928 128 K CB -0.383 32.189 32.500 0.121 0.000 0.713 128 K HN 0.200 nan 8.250 nan 0.000 0.442 129 F N 2.041 122.019 119.950 0.046 0.000 2.069 129 F HA -0.176 4.349 4.527 -0.003 0.000 0.298 129 F C 1.725 177.520 175.800 -0.009 0.000 1.113 129 F CA 1.426 59.426 58.000 -0.000 0.000 1.214 129 F CB -0.480 38.501 39.000 -0.032 0.000 0.978 129 F HN -0.114 nan 8.300 nan 0.000 0.474 130 L N -0.028 121.007 121.223 -0.313 0.000 2.083 130 L HA -0.205 4.133 4.340 -0.003 0.000 0.209 130 L C 2.598 179.333 176.870 -0.225 0.000 1.083 130 L CA 0.915 55.518 54.840 -0.396 0.000 0.752 130 L CB -0.868 41.122 42.059 -0.115 0.000 0.899 130 L HN 0.204 nan 8.230 nan 0.000 0.433 131 Q N -0.232 119.518 119.800 -0.084 0.000 2.124 131 Q HA -0.251 4.087 4.340 -0.003 0.000 0.202 131 Q C 2.124 178.079 176.000 -0.075 0.000 0.977 131 Q CA 1.457 57.235 55.803 -0.042 0.000 0.850 131 Q CB -0.264 28.487 28.738 0.021 0.000 0.901 131 Q HN 0.468 nan 8.270 nan 0.000 0.429 132 Q N 0.586 120.337 119.800 -0.083 0.000 2.079 132 Q HA -0.047 4.291 4.340 -0.003 0.000 0.200 132 Q C 2.065 177.878 176.000 -0.312 0.000 0.974 132 Q CA 0.794 56.541 55.803 -0.094 0.000 0.840 132 Q CB -0.271 28.481 28.738 0.024 0.000 0.898 132 Q HN 0.360 nan 8.270 nan 0.000 0.430 133 L N -0.400 120.592 121.223 -0.385 0.000 1.990 133 L HA -0.259 4.079 4.340 -0.003 0.000 0.213 133 L C 2.161 178.777 176.870 -0.424 0.000 1.072 133 L CA 1.597 56.161 54.840 -0.459 0.000 0.755 133 L CB -0.542 41.146 42.059 -0.618 0.000 0.889 133 L HN 0.377 nan 8.230 nan 0.000 0.432 134 A N -0.230 122.403 122.820 -0.312 0.000 1.883 134 A HA -0.237 4.081 4.320 -0.003 0.000 0.217 134 A C 2.154 179.653 177.584 -0.141 0.000 1.186 134 A CA 1.949 53.867 52.037 -0.198 0.000 0.624 134 A CB -0.888 18.102 19.000 -0.016 0.000 0.822 134 A HN 0.510 nan 8.150 nan 0.000 0.444 135 L N -1.059 120.075 121.223 -0.149 0.000 2.083 135 L HA -0.185 4.153 4.340 -0.003 0.000 0.209 135 L C 3.060 179.786 176.870 -0.241 0.000 1.083 135 L CA 1.051 55.848 54.840 -0.071 0.000 0.752 135 L CB -0.557 41.558 42.059 0.094 0.000 0.899 135 L HN 0.457 nan 8.230 nan 0.000 0.433 136 A N -0.112 122.281 122.820 -0.711 0.000 1.968 136 A HA -0.098 4.220 4.320 -0.003 0.000 0.217 136 A C 2.231 179.608 177.584 -0.344 0.000 1.169 136 A CA 1.045 52.553 52.037 -0.881 0.000 0.638 136 A CB -0.516 17.824 19.000 -1.100 0.000 0.812 136 A HN 0.350 nan 8.150 nan 0.000 0.446 137 L N -0.944 120.053 121.223 -0.377 0.000 2.201 137 L HA -0.126 4.212 4.340 -0.003 0.000 0.212 137 L C 2.720 179.621 176.870 0.051 0.000 1.105 137 L CA 0.858 55.471 54.840 -0.379 0.000 0.775 137 L CB -0.267 41.141 42.059 -1.084 0.000 0.913 137 L HN 0.436 nan 8.230 nan 0.000 0.440 138 A N -0.877 122.017 122.820 0.123 0.000 2.238 138 A HA -0.106 4.212 4.320 -0.003 0.000 0.208 138 A C 2.016 179.789 177.584 0.316 0.000 1.177 138 A CA 0.644 52.822 52.037 0.235 0.000 0.804 138 A CB -0.156 18.883 19.000 0.065 0.000 0.823 138 A HN 0.321 nan 8.150 nan 0.000 0.482 139 E N 0.454 120.804 120.200 0.250 0.000 2.152 139 E HA -0.095 4.253 4.350 -0.003 0.000 0.192 139 E C 1.032 177.767 176.600 0.226 0.000 0.983 139 E CA 1.073 57.627 56.400 0.257 0.000 0.818 139 E CB 0.084 29.980 29.700 0.326 0.000 0.758 139 E HN 0.180 nan 8.360 nan 0.000 0.467 140 K N -0.083 120.446 120.400 0.214 0.000 2.446 140 K HA 0.114 4.432 4.320 -0.003 0.000 0.203 140 K C -0.812 175.826 176.600 0.063 0.000 1.027 140 K CA -0.192 56.160 56.287 0.107 0.000 1.166 140 K CB -0.343 32.176 32.500 0.033 0.000 0.869 140 K HN 0.189 nan 8.250 nan 0.000 0.504 141 Y N 1.732 122.072 120.300 0.066 0.000 2.319 141 Y HA 0.131 4.679 4.550 -0.004 0.000 0.328 141 Y C 0.748 176.673 175.900 0.042 0.000 1.133 141 Y CA 0.089 58.223 58.100 0.057 0.000 1.265 141 Y CB 0.638 39.137 38.460 0.065 0.000 1.218 141 Y HN 0.087 nan 8.280 nan 0.000 0.508 142 R N 0.000 120.591 120.500 0.152 0.000 2.786 142 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 142 R CA 0.000 56.163 56.100 0.104 0.000 0.921 142 R CB 0.000 30.371 30.300 0.119 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535