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 2hgu_1_C DATA FIRST_RESID 1 DATA SEQUENCE PKHGKRYRAL LEKVDPNKIY TIDEAAHLVK ELATAKFDET VEVHAKLGID DATA SEQUENCE PRRSDQNVRG TVSLPHGLGK QVRVLAIAKG EKIKEAEEAG ADYVGGEEII DATA SEQUENCE QKILDGWMDF DAVVATPDVM GAVGSKLGRI LGPRGLLPNP KAGTVGFNIG DATA SEQUENCE EIIREIKAGR IEFRNDKTGA IHAPVGKASF PPEKLADNIR AFIRALEAHK DATA SEQUENCE PEGAKGTFLR SVYVTTTMGP SVRINPHS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.290 177.300 -0.017 0.000 1.155 1 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 1 P CB 0.000 31.712 31.700 0.020 0.000 0.726 2 K N 0.871 121.210 120.400 -0.102 0.000 2.557 2 K HA 0.592 4.912 4.320 0.000 0.000 0.261 2 K C -0.789 175.685 176.600 -0.210 0.000 0.932 2 K CA -0.754 55.500 56.287 -0.055 0.000 0.829 2 K CB 2.274 34.751 32.500 -0.039 0.000 1.358 2 K HN 0.276 nan 8.250 nan 0.000 0.430 3 H N -0.448 118.636 119.070 0.023 0.000 2.824 3 H HA 0.401 4.957 4.556 0.000 0.000 0.345 3 H C -0.090 175.255 175.328 0.028 0.000 1.252 3 H CA -1.079 54.984 56.048 0.025 0.000 1.246 3 H CB 2.043 31.824 29.762 0.032 0.000 1.908 3 H HN 0.799 nan 8.280 nan 0.000 0.601 4 G N 1.245 110.150 108.800 0.175 0.000 2.807 4 G HA2 0.402 4.362 3.960 0.000 0.000 0.316 4 G HA3 0.402 4.362 3.960 0.000 0.000 0.316 4 G C -0.785 174.173 174.900 0.097 0.000 0.900 4 G CA -0.364 44.796 45.100 0.099 0.000 1.499 4 G HN 0.247 nan 8.290 nan 0.000 0.484 5 K N 1.095 121.560 120.400 0.108 0.000 2.610 5 K HA 0.169 4.489 4.320 0.000 0.000 0.274 5 K C 0.442 177.120 176.600 0.130 0.000 1.049 5 K CA -0.886 55.477 56.287 0.126 0.000 0.945 5 K CB 1.249 33.856 32.500 0.179 0.000 1.313 5 K HN 0.287 nan 8.250 nan 0.000 0.463 6 R N 0.913 121.470 120.500 0.094 0.000 2.341 6 R HA -0.143 4.197 4.340 0.000 0.000 0.213 6 R C 1.240 177.585 176.300 0.075 0.000 1.082 6 R CA 1.096 57.232 56.100 0.061 0.000 1.017 6 R CB -0.948 29.374 30.300 0.037 0.000 0.860 6 R HN 0.691 nan 8.270 nan 0.000 0.473 7 Y N 1.463 121.760 120.300 -0.004 0.000 2.446 7 Y HA -0.212 4.338 4.550 0.000 0.000 0.287 7 Y C 1.892 177.791 175.900 -0.002 0.000 1.159 7 Y CA 1.304 59.399 58.100 -0.009 0.000 1.297 7 Y CB -0.354 38.100 38.460 -0.009 0.000 0.974 7 Y HN 0.068 nan 8.280 nan 0.000 0.557 8 R N 1.014 121.491 120.500 -0.039 0.000 2.189 8 R HA -0.311 4.029 4.340 0.000 0.000 0.252 8 R C 2.352 178.536 176.300 -0.194 0.000 1.134 8 R CA 2.086 58.131 56.100 -0.091 0.000 0.954 8 R CB -1.383 28.908 30.300 -0.015 0.000 0.890 8 R HN 0.508 nan 8.270 nan 0.000 0.443 9 A N 0.074 122.789 122.820 -0.173 0.000 1.841 9 A HA -0.171 4.149 4.320 0.000 0.000 0.216 9 A C 2.109 179.534 177.584 -0.265 0.000 1.199 9 A CA 1.662 53.600 52.037 -0.166 0.000 0.621 9 A CB -1.060 17.872 19.000 -0.113 0.000 0.835 9 A HN 0.351 nan 8.150 nan 0.000 0.445 10 L N -0.788 120.205 121.223 -0.384 0.000 2.021 10 L HA -0.192 4.148 4.340 0.000 0.000 0.215 10 L C 2.254 178.754 176.870 -0.617 0.000 1.074 10 L CA 2.208 56.761 54.840 -0.479 0.000 0.760 10 L CB -0.925 40.833 42.059 -0.502 0.000 0.889 10 L HN 0.347 nan 8.230 nan 0.000 0.433 11 L N -0.429 120.165 121.223 -1.047 0.000 2.083 11 L HA -0.168 4.172 4.340 0.000 0.000 0.209 11 L C 2.528 179.286 176.870 -0.187 0.000 1.083 11 L CA 1.589 56.127 54.840 -0.502 0.000 0.752 11 L CB -1.040 40.868 42.059 -0.251 0.000 0.899 11 L HN 0.352 nan 8.230 nan 0.000 0.433 12 E N 0.072 120.158 120.200 -0.190 0.000 2.085 12 E HA -0.242 4.108 4.350 0.000 0.000 0.194 12 E C 2.104 178.659 176.600 -0.075 0.000 0.994 12 E CA 1.210 57.553 56.400 -0.096 0.000 0.801 12 E CB -0.094 29.552 29.700 -0.091 0.000 0.743 12 E HN 0.567 nan 8.360 nan 0.000 0.453 13 K N 0.398 120.734 120.400 -0.107 0.000 2.020 13 K HA -0.103 4.217 4.320 0.000 0.000 0.212 13 K C 1.503 178.087 176.600 -0.027 0.000 1.050 13 K CA 0.866 57.112 56.287 -0.068 0.000 0.929 13 K CB -0.491 31.960 32.500 -0.082 0.000 0.714 13 K HN -0.064 nan 8.250 nan 0.000 0.443 14 V N 1.722 121.626 119.914 -0.017 0.000 3.803 14 V HA -0.132 3.988 4.120 0.000 0.000 0.300 14 V C 0.243 176.377 176.094 0.066 0.000 1.111 14 V CA 0.931 63.263 62.300 0.054 0.000 1.189 14 V CB 0.196 32.078 31.823 0.098 0.000 1.118 14 V HN 0.563 nan 8.190 nan 0.000 0.486 15 D N -0.623 119.843 120.400 0.110 0.000 3.460 15 D HA 0.064 4.704 4.640 0.000 0.000 0.180 15 D C -2.689 173.678 176.300 0.111 0.000 1.278 15 D CA -0.575 53.483 54.000 0.096 0.000 1.561 15 D CB 0.036 40.887 40.800 0.084 0.000 1.042 15 D HN 0.417 nan 8.370 nan 0.000 0.799 16 P HA 0.133 nan 4.420 nan 0.000 0.250 16 P C -0.428 176.868 177.300 -0.005 0.000 1.198 16 P CA 0.285 63.415 63.100 0.050 0.000 1.118 16 P CB 0.326 32.060 31.700 0.057 0.000 1.208 17 N N 1.567 120.230 118.700 -0.061 0.000 2.026 17 N HA 0.023 4.763 4.740 0.000 0.000 0.239 17 N C 0.128 175.548 175.510 -0.151 0.000 1.283 17 N CA 0.058 53.065 53.050 -0.073 0.000 0.816 17 N CB 0.880 39.351 38.487 -0.027 0.000 1.263 17 N HN 0.382 nan 8.380 nan 0.000 0.470 18 K N 2.023 122.242 120.400 -0.301 0.000 2.579 18 K HA 0.298 4.618 4.320 0.000 0.000 0.250 18 K C -0.074 175.889 176.600 -1.062 0.000 0.952 18 K CA -0.384 55.631 56.287 -0.454 0.000 0.857 18 K CB 1.084 33.428 32.500 -0.260 0.000 1.123 18 K HN -0.264 nan 8.250 nan 0.000 0.433 19 I N 5.419 125.602 120.570 -0.646 0.000 3.492 19 I HA -0.103 4.067 4.170 0.000 0.000 0.305 19 I C 0.380 176.286 176.117 -0.352 0.000 1.256 19 I CA 0.287 61.246 61.300 -0.568 0.000 1.244 19 I CB -2.848 34.985 38.000 -0.279 0.000 1.001 19 I HN 0.656 nan 8.210 nan 0.000 0.536 20 Y N 0.079 120.369 120.300 -0.017 0.000 1.333 20 Y HA -0.363 4.187 4.550 0.000 0.000 0.082 20 Y C 1.140 177.031 175.900 -0.015 0.000 0.587 20 Y CA 0.556 58.651 58.100 -0.009 0.000 0.223 20 Y CB -2.097 36.367 38.460 0.006 0.000 0.529 20 Y HN 0.321 nan 8.280 nan 0.000 0.830 21 T N -3.376 111.330 114.554 0.255 0.000 2.864 21 T HA 0.653 5.003 4.350 0.000 0.000 0.299 21 T C 0.632 175.372 174.700 0.066 0.000 1.166 21 T CA -0.413 61.757 62.100 0.116 0.000 1.007 21 T CB 1.721 70.639 68.868 0.083 0.000 1.219 21 T HN 0.628 nan 8.240 nan 0.000 0.506 22 I N 0.836 121.431 120.570 0.042 0.000 2.421 22 I HA -0.346 3.824 4.170 0.000 0.000 0.218 22 I C 2.406 178.522 176.117 -0.002 0.000 0.949 22 I CA 1.990 63.303 61.300 0.022 0.000 1.269 22 I CB -0.565 37.450 38.000 0.025 0.000 0.974 22 I HN 0.749 nan 8.210 nan 0.000 0.373 23 D N 0.360 120.751 120.400 -0.015 0.000 2.149 23 D HA -0.209 4.431 4.640 0.000 0.000 0.194 23 D C 2.087 178.345 176.300 -0.070 0.000 1.001 23 D CA 1.745 55.707 54.000 -0.064 0.000 0.849 23 D CB -0.313 40.445 40.800 -0.069 0.000 0.939 23 D HN 0.506 nan 8.370 nan 0.000 0.449 24 E N 0.787 120.969 120.200 -0.030 0.000 2.048 24 E HA -0.236 4.114 4.350 0.000 0.000 0.202 24 E C 2.216 178.778 176.600 -0.063 0.000 1.021 24 E CA 1.249 57.628 56.400 -0.034 0.000 0.825 24 E CB -0.174 29.488 29.700 -0.064 0.000 0.756 24 E HN 0.217 nan 8.360 nan 0.000 0.454 25 A N 1.604 124.374 122.820 -0.083 0.000 1.896 25 A HA -0.300 4.020 4.320 0.000 0.000 0.220 25 A C 2.449 180.018 177.584 -0.025 0.000 1.206 25 A CA 2.524 54.517 52.037 -0.072 0.000 0.647 25 A CB -1.092 17.896 19.000 -0.019 0.000 0.828 25 A HN 0.358 nan 8.150 nan 0.000 0.455 26 A N -1.194 121.613 122.820 -0.022 0.000 1.873 26 A HA -0.277 4.043 4.320 0.000 0.000 0.218 26 A C 2.018 179.631 177.584 0.049 0.000 1.193 26 A CA 2.079 54.111 52.037 -0.008 0.000 0.629 26 A CB -1.177 17.784 19.000 -0.065 0.000 0.826 26 A HN 0.794 nan 8.150 nan 0.000 0.447 27 H N -1.603 117.455 119.070 -0.020 0.000 2.293 27 H HA -0.097 4.459 4.556 0.000 0.000 0.300 27 H C 2.054 177.358 175.328 -0.040 0.000 1.082 27 H CA 1.263 57.295 56.048 -0.026 0.000 1.308 27 H CB -0.069 29.674 29.762 -0.031 0.000 1.375 27 H HN 0.355 nan 8.280 nan 0.000 0.495 28 L N -0.149 121.111 121.223 0.061 0.000 2.083 28 L HA -0.174 4.166 4.340 0.000 0.000 0.209 28 L C 2.542 179.413 176.870 0.001 0.000 1.083 28 L CA 0.923 55.753 54.840 -0.017 0.000 0.752 28 L CB -0.505 41.489 42.059 -0.108 0.000 0.899 28 L HN 0.156 nan 8.230 nan 0.000 0.433 29 V N -0.508 119.414 119.914 0.013 0.000 2.261 29 V HA -0.360 3.760 4.120 0.000 0.000 0.246 29 V C 2.548 178.667 176.094 0.042 0.000 1.047 29 V CA 1.954 64.270 62.300 0.027 0.000 1.015 29 V CB -0.208 31.631 31.823 0.026 0.000 0.642 29 V HN 0.485 nan 8.190 nan 0.000 0.446 30 K N -0.363 120.074 120.400 0.063 0.000 2.044 30 K HA -0.269 4.051 4.320 0.000 0.000 0.210 30 K C 1.971 178.598 176.600 0.046 0.000 1.049 30 K CA 2.338 58.670 56.287 0.074 0.000 0.927 30 K CB -0.252 32.320 32.500 0.119 0.000 0.713 30 K HN 0.638 nan 8.250 nan 0.000 0.443 31 E N 0.752 120.968 120.200 0.027 0.000 2.107 31 E HA -0.106 4.244 4.350 0.000 0.000 0.191 31 E C 2.059 178.658 176.600 -0.003 0.000 0.982 31 E CA 0.595 56.993 56.400 -0.003 0.000 0.809 31 E CB -0.080 29.602 29.700 -0.030 0.000 0.756 31 E HN 0.177 nan 8.360 nan 0.000 0.459 32 L N 0.434 121.662 121.223 0.007 0.000 1.971 32 L HA -0.173 4.167 4.340 0.000 0.000 0.215 32 L C 1.026 177.913 176.870 0.029 0.000 1.072 32 L CA 1.165 56.014 54.840 0.016 0.000 0.758 32 L CB -0.167 41.918 42.059 0.042 0.000 0.889 32 L HN 0.080 nan 8.230 nan 0.000 0.433 33 A N -1.191 121.650 122.820 0.035 0.000 2.876 33 A HA 0.425 4.745 4.320 0.000 0.000 0.309 33 A C -0.252 177.323 177.584 -0.015 0.000 1.168 33 A CA -0.366 51.685 52.037 0.022 0.000 0.762 33 A CB 0.493 19.526 19.000 0.056 0.000 1.262 33 A HN 0.048 nan 8.150 nan 0.000 0.435 34 T N 2.531 117.072 114.554 -0.022 0.000 3.598 34 T HA 0.470 4.820 4.350 0.000 0.000 0.343 34 T C 1.244 175.888 174.700 -0.093 0.000 1.697 34 T CA 0.610 62.687 62.100 -0.038 0.000 1.247 34 T CB 0.048 68.921 68.868 0.008 0.000 1.210 34 T HN 0.882 nan 8.240 nan 0.000 0.820 35 A N 2.257 124.965 122.820 -0.187 0.000 2.802 35 A HA 0.247 4.567 4.320 0.000 0.000 0.204 35 A C 1.251 178.702 177.584 -0.221 0.000 1.677 35 A CA 0.127 52.043 52.037 -0.201 0.000 1.023 35 A CB -0.102 18.744 19.000 -0.257 0.000 1.619 35 A HN 0.415 nan 8.150 nan 0.000 0.751 36 K N 0.559 120.802 120.400 -0.260 0.000 2.243 36 K HA 0.395 4.715 4.320 0.000 0.000 0.232 36 K C -0.730 175.847 176.600 -0.039 0.000 1.237 36 K CA 0.490 56.706 56.287 -0.119 0.000 1.161 36 K CB -1.557 30.919 32.500 -0.040 0.000 1.505 36 K HN 0.845 nan 8.250 nan 0.000 0.271 37 F N -2.639 117.321 119.950 0.017 0.000 2.197 37 F HA 0.019 4.546 4.527 0.000 0.000 0.318 37 F C -1.906 173.906 175.800 0.020 0.000 0.763 37 F CA -1.428 56.582 58.000 0.016 0.000 0.911 37 F CB -0.557 38.451 39.000 0.014 0.000 4.123 37 F HN 0.133 nan 8.300 nan 0.000 0.140 38 D N 1.326 122.165 120.400 0.731 0.000 2.256 38 D HA 0.426 5.066 4.640 0.000 0.000 0.240 38 D C -0.576 176.031 176.300 0.512 0.000 1.062 38 D CA -0.060 54.179 54.000 0.398 0.000 0.832 38 D CB 1.536 42.478 40.800 0.237 0.000 1.135 38 D HN 0.862 nan 8.370 nan 0.000 0.484 39 E N 1.690 122.011 120.200 0.202 0.000 2.864 39 E HA -0.135 4.215 4.350 0.000 0.000 0.285 39 E C -0.380 176.384 176.600 0.274 0.000 0.965 39 E CA 0.859 57.370 56.400 0.186 0.000 0.985 39 E CB 0.333 30.078 29.700 0.075 0.000 1.000 39 E HN 0.328 nan 8.360 nan 0.000 0.475 40 T N 4.596 119.309 114.554 0.266 0.000 3.213 40 T HA 0.214 4.564 4.350 0.000 0.000 0.240 40 T C -0.366 174.386 174.700 0.087 0.000 1.033 40 T CA -0.497 61.701 62.100 0.163 0.000 1.087 40 T CB -0.218 68.757 68.868 0.178 0.000 1.119 40 T HN 0.296 nan 8.240 nan 0.000 0.571 41 V N 2.521 122.472 119.914 0.063 0.000 3.098 41 V HA 0.028 4.148 4.120 0.000 0.000 0.298 41 V C 0.585 176.678 176.094 -0.002 0.000 1.200 41 V CA 0.547 62.860 62.300 0.022 0.000 1.321 41 V CB 0.289 32.125 31.823 0.022 0.000 0.947 41 V HN 0.559 nan 8.190 nan 0.000 0.513 42 E N 1.231 121.397 120.200 -0.057 0.000 2.456 42 E HA 0.614 4.964 4.350 0.000 0.000 0.278 42 E C -1.534 174.947 176.600 -0.198 0.000 1.034 42 E CA -0.646 55.706 56.400 -0.080 0.000 0.846 42 E CB 2.243 31.933 29.700 -0.017 0.000 1.460 42 E HN 0.309 nan 8.360 nan 0.000 0.463 43 V N 1.404 121.251 119.914 -0.111 0.000 2.680 43 V HA 0.468 4.588 4.120 0.000 0.000 0.309 43 V C -1.141 174.996 176.094 0.072 0.000 1.052 43 V CA -0.620 61.637 62.300 -0.072 0.000 0.908 43 V CB 1.775 33.661 31.823 0.105 0.000 1.001 43 V HN 0.523 nan 8.190 nan 0.000 0.431 44 H N 2.229 121.352 119.070 0.087 0.000 2.851 44 H HA 0.919 5.475 4.556 0.000 0.000 0.372 44 H C -0.206 175.179 175.328 0.096 0.000 1.158 44 H CA -0.385 55.702 56.048 0.066 0.000 1.159 44 H CB 2.052 31.818 29.762 0.008 0.000 1.757 44 H HN 0.910 nan 8.280 nan 0.000 0.546 45 A N 1.575 124.489 122.820 0.156 0.000 2.581 45 A HA 0.659 4.979 4.320 0.000 0.000 0.290 45 A C -1.276 176.337 177.584 0.049 0.000 1.119 45 A CA -0.893 51.221 52.037 0.127 0.000 0.670 45 A CB 2.067 21.018 19.000 -0.082 0.000 1.280 45 A HN 0.642 nan 8.150 nan 0.000 0.425 46 K N -0.090 120.332 120.400 0.037 0.000 2.375 46 K HA 0.819 5.139 4.320 0.000 0.000 0.249 46 K C -1.012 175.543 176.600 -0.075 0.000 0.942 46 K CA -0.513 55.768 56.287 -0.011 0.000 0.806 46 K CB 1.654 34.171 32.500 0.027 0.000 1.227 46 K HN 1.334 nan 8.250 nan 0.000 0.430 47 L N -0.743 120.408 121.223 -0.121 0.000 2.365 47 L HA 0.749 5.089 4.340 0.000 0.000 0.273 47 L C 0.101 176.865 176.870 -0.177 0.000 1.000 47 L CA -1.050 53.650 54.840 -0.232 0.000 0.819 47 L CB 2.115 43.922 42.059 -0.421 0.000 1.284 47 L HN 0.863 nan 8.230 nan 0.000 0.418 48 G N 4.141 112.894 108.800 -0.077 0.000 3.090 48 G HA2 0.295 4.255 3.960 0.000 0.000 0.259 48 G HA3 0.295 4.255 3.960 0.000 0.000 0.259 48 G C 0.326 175.345 174.900 0.200 0.000 0.797 48 G CA -0.034 45.137 45.100 0.118 0.000 2.032 48 G HN 0.791 nan 8.290 nan 0.000 0.614 49 I N -2.839 117.741 120.570 0.017 0.000 5.919 49 I HA 0.698 4.868 4.170 0.000 0.000 0.200 49 I C -0.138 176.027 176.117 0.081 0.000 0.707 49 I CA -0.783 60.566 61.300 0.081 0.000 2.435 49 I CB 1.199 39.165 38.000 -0.056 0.000 1.363 49 I HN 0.078 nan 8.210 nan 0.000 0.496 50 D N 0.717 121.145 120.400 0.047 0.000 3.274 50 D HA 0.009 4.649 4.640 0.000 0.000 0.122 50 D C -2.326 173.995 176.300 0.035 0.000 0.891 50 D CA -0.463 53.561 54.000 0.040 0.000 1.906 50 D CB 0.406 41.236 40.800 0.051 0.000 1.087 50 D HN 0.311 nan 8.370 nan 0.000 0.882 51 P HA -0.103 nan 4.420 nan 0.000 0.229 51 P C 1.006 178.320 177.300 0.023 0.000 1.150 51 P CA 0.265 63.380 63.100 0.024 0.000 0.765 51 P CB -0.015 31.696 31.700 0.018 0.000 0.783 52 R N 0.361 120.874 120.500 0.022 0.000 2.377 52 R HA 0.022 4.362 4.340 0.000 0.000 0.207 52 R C 0.558 176.871 176.300 0.021 0.000 1.075 52 R CA 0.521 56.633 56.100 0.018 0.000 1.035 52 R CB -0.314 29.997 30.300 0.017 0.000 0.857 52 R HN 0.294 nan 8.270 nan 0.000 0.475 53 R N -0.444 120.072 120.500 0.027 0.000 2.928 53 R HA 0.137 4.477 4.340 0.000 0.000 0.248 53 R C -0.037 176.284 176.300 0.035 0.000 1.796 53 R CA -0.165 55.952 56.100 0.029 0.000 1.477 53 R CB 1.256 31.575 30.300 0.032 0.000 1.484 53 R HN -0.053 nan 8.270 nan 0.000 0.623 54 S N 0.934 116.653 115.700 0.031 0.000 2.510 54 S HA -0.222 4.248 4.470 0.000 0.000 0.269 54 S C 0.828 175.453 174.600 0.042 0.000 0.979 54 S CA 1.942 60.163 58.200 0.035 0.000 0.963 54 S CB -0.475 62.742 63.200 0.029 0.000 0.733 54 S HN 0.642 nan 8.310 nan 0.000 0.525 55 D N 0.622 121.049 120.400 0.045 0.000 2.407 55 D HA -0.096 4.544 4.640 0.000 0.000 0.234 55 D C 1.104 177.446 176.300 0.071 0.000 1.029 55 D CA 0.534 54.565 54.000 0.052 0.000 0.937 55 D CB -0.141 40.689 40.800 0.050 0.000 0.882 55 D HN 0.466 nan 8.370 nan 0.000 0.531 56 Q N -0.979 118.864 119.800 0.071 0.000 1.930 56 Q HA 0.077 4.417 4.340 0.000 0.000 0.190 56 Q C -0.452 175.585 176.000 0.063 0.000 0.766 56 Q CA -0.411 55.443 55.803 0.085 0.000 0.931 56 Q CB 0.437 29.242 28.738 0.111 0.000 1.227 56 Q HN 0.137 nan 8.270 nan 0.000 0.417 57 N N 2.474 121.208 118.700 0.057 0.000 2.400 57 N HA 0.047 4.787 4.740 0.000 0.000 0.278 57 N C -0.276 175.281 175.510 0.078 0.000 1.247 57 N CA 0.504 53.587 53.050 0.055 0.000 0.970 57 N CB 0.661 39.177 38.487 0.048 0.000 1.312 57 N HN 0.035 nan 8.380 nan 0.000 0.488 58 V N 1.806 121.776 119.914 0.093 0.000 2.743 58 V HA 0.655 4.775 4.120 0.000 0.000 0.301 58 V C 0.548 176.768 176.094 0.210 0.000 1.057 58 V CA -0.762 61.632 62.300 0.157 0.000 1.006 58 V CB 1.473 33.404 31.823 0.179 0.000 1.024 58 V HN 0.666 nan 8.190 nan 0.000 0.473 59 R N 0.758 121.439 120.500 0.302 0.000 2.829 59 R HA 0.615 4.955 4.340 0.000 0.000 0.283 59 R C -0.061 176.452 176.300 0.356 0.000 1.013 59 R CA 0.301 56.598 56.100 0.327 0.000 0.848 59 R CB 0.996 31.403 30.300 0.177 0.000 1.291 59 R HN 1.149 nan 8.270 nan 0.000 0.496 60 G N -0.137 108.754 108.800 0.151 0.000 2.033 60 G HA2 0.313 4.273 3.960 0.000 0.000 0.088 60 G HA3 0.313 4.273 3.960 0.000 0.000 0.088 60 G C -0.591 174.170 174.900 -0.232 0.000 0.790 60 G CA 0.442 45.530 45.100 -0.020 0.000 1.131 60 G HN 1.002 nan 8.290 nan 0.000 0.361 61 T N -1.483 112.713 114.554 -0.598 0.000 3.177 61 T HA 0.392 4.742 4.350 0.000 0.000 0.398 61 T C -2.249 172.149 174.700 -0.504 0.000 1.697 61 T CA 0.492 62.139 62.100 -0.754 0.000 1.019 61 T CB 0.459 69.178 68.868 -0.247 0.000 1.762 61 T HN 1.766 nan 8.240 nan 0.000 0.486 62 V N 4.527 124.289 119.914 -0.254 0.000 2.444 62 V HA 0.717 4.837 4.120 0.000 0.000 0.294 62 V C 0.220 176.324 176.094 0.018 0.000 1.022 62 V CA -0.237 62.072 62.300 0.015 0.000 0.850 62 V CB 1.888 33.852 31.823 0.235 0.000 0.992 62 V HN 1.006 nan 8.190 nan 0.000 0.426 63 S N 8.077 123.779 115.700 0.004 0.000 2.437 63 S HA 0.365 4.835 4.470 0.000 0.000 0.304 63 S C 0.122 174.735 174.600 0.022 0.000 1.167 63 S CA -0.325 57.877 58.200 0.003 0.000 1.106 63 S CB -0.354 62.845 63.200 -0.002 0.000 1.099 63 S HN 0.633 nan 8.310 nan 0.000 0.524 64 L N 6.232 127.467 121.223 0.019 0.000 2.745 64 L HA 0.081 4.421 4.340 0.000 0.000 0.273 64 L C -1.366 175.534 176.870 0.051 0.000 1.156 64 L CA -1.082 53.783 54.840 0.041 0.000 0.982 64 L CB -0.415 41.657 42.059 0.022 0.000 1.295 64 L HN 0.375 nan 8.230 nan 0.000 0.483 65 P HA -0.086 nan 4.420 nan 0.000 0.301 65 P C -0.167 177.114 177.300 -0.032 0.000 1.560 65 P CA 0.782 63.885 63.100 0.006 0.000 0.784 65 P CB -0.160 31.534 31.700 -0.010 0.000 1.715 66 H N -0.058 119.028 119.070 0.026 0.000 2.679 66 H HA 0.375 4.931 4.556 0.000 0.000 0.360 66 H C 0.861 176.180 175.328 -0.016 0.000 1.105 66 H CA -0.398 55.672 56.048 0.035 0.000 1.196 66 H CB 2.041 31.828 29.762 0.042 0.000 1.636 66 H HN 0.074 nan 8.280 nan 0.000 0.531 67 G N 2.148 111.098 108.800 0.251 0.000 2.752 67 G HA2 0.138 4.098 3.960 0.000 0.000 0.226 67 G HA3 0.138 4.098 3.960 0.000 0.000 0.226 67 G C -0.143 174.769 174.900 0.020 0.000 1.185 67 G CA 0.708 45.880 45.100 0.119 0.000 0.854 67 G HN 0.588 nan 8.290 nan 0.000 0.540 68 L N 0.052 121.278 121.223 0.004 0.000 2.995 68 L HA 0.710 5.050 4.340 0.000 0.000 0.281 68 L C 0.535 177.393 176.870 -0.018 0.000 1.010 68 L CA 0.232 55.056 54.840 -0.026 0.000 1.019 68 L CB 0.903 42.944 42.059 -0.030 0.000 1.601 68 L HN 1.367 nan 8.230 nan 0.000 0.360 69 G N 0.729 109.513 108.800 -0.026 0.000 4.495 69 G HA2 0.151 4.111 3.960 0.000 0.000 0.223 69 G HA3 0.151 4.111 3.960 0.000 0.000 0.223 69 G C -0.934 173.948 174.900 -0.030 0.000 0.843 69 G CA 0.167 45.252 45.100 -0.024 0.000 1.235 69 G HN 0.685 nan 8.290 nan 0.000 0.745 70 K N -0.792 119.589 120.400 -0.031 0.000 2.421 70 K HA 0.833 5.153 4.320 0.000 0.000 0.275 70 K C -0.322 176.268 176.600 -0.016 0.000 1.047 70 K CA -0.691 55.579 56.287 -0.029 0.000 0.903 70 K CB 1.602 34.077 32.500 -0.042 0.000 1.512 70 K HN 0.756 nan 8.250 nan 0.000 0.439 71 Q N -0.763 119.033 119.800 -0.007 0.000 0.647 71 Q HA -0.141 4.199 4.340 0.000 0.000 0.152 71 Q C -1.147 174.870 176.000 0.028 0.000 1.120 71 Q CA 0.838 56.646 55.803 0.009 0.000 0.199 71 Q CB -0.785 27.956 28.738 0.005 0.000 5.568 71 Q HN 0.762 nan 8.270 nan 0.000 0.288 72 V N 2.626 122.564 119.914 0.040 0.000 5.412 72 V HA -0.315 3.805 4.120 0.000 0.000 0.172 72 V C 1.081 177.225 176.094 0.083 0.000 0.838 72 V CA 1.860 64.194 62.300 0.056 0.000 0.652 72 V CB -1.456 30.400 31.823 0.055 0.000 0.370 72 V HN 0.636 nan 8.190 nan 0.000 0.353 73 R N 2.099 122.669 120.500 0.117 0.000 2.655 73 R HA 0.223 4.563 4.340 0.000 0.000 0.266 73 R C -0.109 176.338 176.300 0.246 0.000 0.981 73 R CA 0.524 56.748 56.100 0.207 0.000 1.098 73 R CB 0.235 30.791 30.300 0.427 0.000 0.928 73 R HN 0.590 nan 8.270 nan 0.000 0.425 74 V N 2.083 122.172 119.914 0.293 0.000 2.888 74 V HA 0.369 4.489 4.120 0.000 0.000 0.309 74 V C -1.204 175.078 176.094 0.314 0.000 1.114 74 V CA -1.099 61.353 62.300 0.253 0.000 0.940 74 V CB 1.801 33.696 31.823 0.121 0.000 1.021 74 V HN 0.459 nan 8.190 nan 0.000 0.426 75 L N 3.247 124.564 121.223 0.157 0.000 2.287 75 L HA 0.898 5.238 4.340 0.000 0.000 0.287 75 L C 0.337 177.171 176.870 -0.060 0.000 1.022 75 L CA -0.364 54.484 54.840 0.014 0.000 0.814 75 L CB 1.086 42.801 42.059 -0.573 0.000 1.217 75 L HN 0.927 nan 8.230 nan 0.000 0.420 76 A N 7.190 130.015 122.820 0.009 0.000 2.316 76 A HA 0.597 4.917 4.320 0.000 0.000 0.311 76 A C -0.330 177.234 177.584 -0.033 0.000 1.339 76 A CA -0.316 51.713 52.037 -0.014 0.000 0.960 76 A CB -0.538 18.470 19.000 0.013 0.000 1.152 76 A HN 0.710 nan 8.150 nan 0.000 0.547 77 I N 2.682 123.208 120.570 -0.072 0.000 2.312 77 I HA 0.587 4.757 4.170 0.000 0.000 0.290 77 I C 0.631 176.716 176.117 -0.054 0.000 1.008 77 I CA 0.144 61.401 61.300 -0.071 0.000 1.226 77 I CB 1.381 39.314 38.000 -0.112 0.000 1.371 77 I HN 0.787 nan 8.210 nan 0.000 0.468 78 A N 6.058 128.860 122.820 -0.030 0.000 4.275 78 A HA 0.705 5.025 4.320 0.000 0.000 0.123 78 A C -1.121 176.464 177.584 0.001 0.000 1.214 78 A CA -0.436 51.591 52.037 -0.017 0.000 2.194 78 A CB 1.039 20.038 19.000 -0.001 0.000 2.778 78 A HN 0.529 nan 8.150 nan 0.000 1.200 79 K N -2.085 118.327 120.400 0.019 0.000 2.507 79 K HA 0.528 4.848 4.320 0.000 0.000 0.284 79 K C 0.893 177.508 176.600 0.025 0.000 1.038 79 K CA -0.330 55.970 56.287 0.021 0.000 0.903 79 K CB 1.064 33.582 32.500 0.029 0.000 1.531 79 K HN 1.280 nan 8.250 nan 0.000 0.430 80 G N 1.598 110.410 108.800 0.020 0.000 3.809 80 G HA2 -0.455 3.505 3.960 0.000 0.000 0.276 80 G HA3 -0.455 3.505 3.960 0.000 0.000 0.276 80 G C 1.116 176.027 174.900 0.019 0.000 0.867 80 G CA 2.084 47.194 45.100 0.017 0.000 0.724 80 G HN 0.863 nan 8.290 nan 0.000 1.380 81 E N 0.371 120.583 120.200 0.020 0.000 2.209 81 E HA -0.116 4.234 4.350 0.000 0.000 0.196 81 E C 2.144 178.761 176.600 0.028 0.000 0.993 81 E CA 2.000 58.412 56.400 0.019 0.000 0.819 81 E CB -0.108 29.600 29.700 0.015 0.000 0.745 81 E HN 0.470 nan 8.360 nan 0.000 0.477 82 K N 0.618 121.043 120.400 0.041 0.000 2.057 82 K HA 0.011 4.331 4.320 0.000 0.000 0.206 82 K C 2.268 178.886 176.600 0.030 0.000 1.050 82 K CA 1.275 57.592 56.287 0.049 0.000 0.935 82 K CB -0.434 32.108 32.500 0.069 0.000 0.715 82 K HN 0.316 nan 8.250 nan 0.000 0.439 83 I N 1.329 121.913 120.570 0.023 0.000 2.163 83 I HA -0.295 3.875 4.170 0.000 0.000 0.243 83 I C 2.428 178.554 176.117 0.014 0.000 1.085 83 I CA 1.173 62.483 61.300 0.016 0.000 1.347 83 I CB -0.217 37.790 38.000 0.011 0.000 1.044 83 I HN 0.133 nan 8.210 nan 0.000 0.408 84 K N 0.774 121.182 120.400 0.013 0.000 1.988 84 K HA -0.288 4.032 4.320 0.000 0.000 0.221 84 K C 1.917 178.523 176.600 0.011 0.000 1.053 84 K CA 1.869 58.162 56.287 0.010 0.000 0.959 84 K CB -0.737 31.768 32.500 0.009 0.000 0.728 84 K HN 0.369 nan 8.250 nan 0.000 0.447 85 E N -0.003 120.205 120.200 0.014 0.000 2.068 85 E HA -0.265 4.085 4.350 0.000 0.000 0.207 85 E C 1.863 178.472 176.600 0.015 0.000 1.032 85 E CA 1.786 58.195 56.400 0.016 0.000 0.839 85 E CB -0.096 29.619 29.700 0.024 0.000 0.758 85 E HN 0.330 nan 8.360 nan 0.000 0.457 86 A N 1.123 123.953 122.820 0.017 0.000 1.835 86 A HA -0.240 4.080 4.320 0.000 0.000 0.215 86 A C 1.975 179.567 177.584 0.012 0.000 1.199 86 A CA 1.867 53.913 52.037 0.016 0.000 0.615 86 A CB -0.742 18.269 19.000 0.017 0.000 0.838 86 A HN 0.421 nan 8.150 nan 0.000 0.444 87 E N -0.491 119.716 120.200 0.012 0.000 2.049 87 E HA -0.293 4.057 4.350 0.000 0.000 0.198 87 E C 1.977 178.578 176.600 0.002 0.000 1.007 87 E CA 1.446 57.851 56.400 0.008 0.000 0.809 87 E CB -0.315 29.389 29.700 0.007 0.000 0.749 87 E HN 0.686 nan 8.360 nan 0.000 0.450 88 E N 1.414 121.616 120.200 0.003 0.000 2.037 88 E HA -0.296 4.054 4.350 0.000 0.000 0.214 88 E C 2.005 178.606 176.600 0.001 0.000 1.041 88 E CA 2.030 58.431 56.400 0.002 0.000 0.872 88 E CB -0.624 29.078 29.700 0.004 0.000 0.785 88 E HN 0.232 nan 8.360 nan 0.000 0.476 89 A N -0.619 122.204 122.820 0.004 0.000 1.909 89 A HA -0.095 4.225 4.320 0.000 0.000 0.221 89 A C 1.640 179.224 177.584 0.001 0.000 1.223 89 A CA 2.434 54.473 52.037 0.003 0.000 0.658 89 A CB -0.972 18.031 19.000 0.006 0.000 0.831 89 A HN 0.935 nan 8.150 nan 0.000 0.462 90 G N -2.950 105.850 108.800 -0.001 0.000 3.246 90 G HA2 0.536 4.496 3.960 0.000 0.000 0.234 90 G HA3 0.536 4.496 3.960 0.000 0.000 0.234 90 G C -0.414 174.481 174.900 -0.008 0.000 3.750 90 G CA 0.036 45.132 45.100 -0.006 0.000 0.588 90 G HN 1.328 nan 8.290 nan 0.000 0.345 91 A N 0.395 123.211 122.820 -0.007 0.000 2.260 91 A HA 0.694 5.014 4.320 0.000 0.000 0.314 91 A C 0.860 178.419 177.584 -0.041 0.000 1.257 91 A CA 0.106 52.142 52.037 -0.002 0.000 0.871 91 A CB 0.750 19.763 19.000 0.022 0.000 1.166 91 A HN 0.274 nan 8.150 nan 0.000 0.522 92 D N 0.768 121.119 120.400 -0.082 0.000 2.108 92 D HA -0.099 4.541 4.640 0.000 0.000 0.190 92 D C -0.345 175.716 176.300 -0.399 0.000 0.995 92 D CA 2.311 56.136 54.000 -0.291 0.000 0.834 92 D CB -0.128 40.457 40.800 -0.358 0.000 0.967 92 D HN 0.657 nan 8.370 nan 0.000 0.446 93 Y N -0.788 119.609 120.300 0.162 0.000 2.352 93 Y HA 0.535 5.085 4.550 0.000 0.000 0.339 93 Y C -0.318 175.667 175.900 0.141 0.000 0.992 93 Y CA -0.978 57.268 58.100 0.243 0.000 1.100 93 Y CB 1.677 40.409 38.460 0.454 0.000 1.192 93 Y HN -0.324 nan 8.280 nan 0.000 0.458 94 V N 2.227 122.274 119.914 0.222 0.000 2.709 94 V HA 0.987 5.107 4.120 0.000 0.000 0.308 94 V C 0.060 176.194 176.094 0.067 0.000 1.062 94 V CA -0.420 61.945 62.300 0.109 0.000 0.901 94 V CB 1.486 33.341 31.823 0.053 0.000 1.003 94 V HN 1.024 nan 8.190 nan 0.000 0.425 95 G N 1.973 110.794 108.800 0.036 0.000 2.356 95 G HA2 0.667 4.627 3.960 0.000 0.000 0.281 95 G HA3 0.667 4.627 3.960 0.000 0.000 0.281 95 G C -0.324 174.574 174.900 -0.004 0.000 1.246 95 G CA 0.490 45.594 45.100 0.007 0.000 0.889 95 G HN 1.136 nan 8.290 nan 0.000 0.486 96 G N -1.406 107.388 108.800 -0.010 0.000 3.310 96 G HA2 0.490 4.450 3.960 0.000 0.000 0.174 96 G HA3 0.490 4.450 3.960 0.000 0.000 0.174 96 G C 0.215 175.109 174.900 -0.011 0.000 1.097 96 G CA 0.538 45.631 45.100 -0.013 0.000 0.795 96 G HN 0.489 nan 8.290 nan 0.000 0.670 97 E N 0.284 120.480 120.200 -0.007 0.000 2.338 97 E HA 0.063 4.413 4.350 0.000 0.000 0.197 97 E C 2.110 178.711 176.600 0.003 0.000 1.007 97 E CA 0.671 57.071 56.400 -0.001 0.000 0.849 97 E CB 0.177 29.876 29.700 -0.001 0.000 0.774 97 E HN 0.591 nan 8.360 nan 0.000 0.506 98 E N -0.277 119.918 120.200 -0.008 0.000 2.112 98 E HA -0.011 4.339 4.350 0.000 0.000 0.190 98 E C 1.951 178.534 176.600 -0.028 0.000 0.979 98 E CA 0.363 56.751 56.400 -0.020 0.000 0.814 98 E CB 0.035 29.715 29.700 -0.034 0.000 0.762 98 E HN 0.224 nan 8.360 nan 0.000 0.460 99 I N 0.808 121.362 120.570 -0.027 0.000 2.252 99 I HA -0.237 3.933 4.170 0.000 0.000 0.245 99 I C 2.012 178.210 176.117 0.135 0.000 1.102 99 I CA 0.902 62.189 61.300 -0.022 0.000 1.385 99 I CB 0.116 38.124 38.000 0.012 0.000 1.064 99 I HN 0.127 nan 8.210 nan 0.000 0.414 100 I N 0.299 120.924 120.570 0.092 0.000 2.163 100 I HA -0.352 3.818 4.170 0.000 0.000 0.243 100 I C 2.544 178.739 176.117 0.130 0.000 1.085 100 I CA 1.206 62.573 61.300 0.112 0.000 1.347 100 I CB -0.521 37.504 38.000 0.042 0.000 1.044 100 I HN 0.354 nan 8.210 nan 0.000 0.408 101 Q N 0.764 120.610 119.800 0.077 0.000 2.045 101 Q HA -0.246 4.094 4.340 0.000 0.000 0.206 101 Q C 2.215 178.270 176.000 0.091 0.000 0.991 101 Q CA 1.516 57.357 55.803 0.063 0.000 0.851 101 Q CB -0.477 28.277 28.738 0.026 0.000 0.911 101 Q HN 0.413 nan 8.270 nan 0.000 0.418 102 K N 0.537 120.990 120.400 0.087 0.000 2.059 102 K HA -0.151 4.169 4.320 0.000 0.000 0.212 102 K C 2.243 179.023 176.600 0.299 0.000 1.050 102 K CA 1.133 57.486 56.287 0.110 0.000 0.927 102 K CB -0.515 31.933 32.500 -0.086 0.000 0.714 102 K HN 0.278 nan 8.250 nan 0.000 0.447 103 I N 1.161 121.983 120.570 0.419 0.000 2.127 103 I HA -0.321 3.849 4.170 0.000 0.000 0.241 103 I C 2.174 178.400 176.117 0.182 0.000 1.075 103 I CA 0.869 62.385 61.300 0.359 0.000 1.334 103 I CB -0.427 37.804 38.000 0.385 0.000 1.040 103 I HN 0.041 nan 8.210 nan 0.000 0.405 104 L N 0.488 121.795 121.223 0.140 0.000 2.051 104 L HA -0.273 4.067 4.340 0.000 0.000 0.214 104 L C 2.281 179.195 176.870 0.073 0.000 1.076 104 L CA 1.982 56.873 54.840 0.085 0.000 0.758 104 L CB -1.632 40.465 42.059 0.065 0.000 0.890 104 L HN 0.350 nan 8.230 nan 0.000 0.433 105 D N -0.399 120.053 120.400 0.087 0.000 2.078 105 D HA -0.053 4.587 4.640 0.000 0.000 0.193 105 D C 1.488 177.833 176.300 0.076 0.000 0.990 105 D CA 1.757 55.800 54.000 0.071 0.000 0.827 105 D CB 0.111 40.952 40.800 0.069 0.000 0.975 105 D HN 0.432 nan 8.370 nan 0.000 0.451 106 G N -0.304 108.566 108.800 0.118 0.000 4.445 106 G HA2 0.141 4.101 3.960 0.000 0.000 0.228 106 G HA3 0.141 4.101 3.960 0.000 0.000 0.228 106 G C -1.599 173.393 174.900 0.154 0.000 2.381 106 G CA -0.674 44.482 45.100 0.092 0.000 0.984 106 G HN 0.127 nan 8.290 nan 0.000 0.427 107 W N 1.420 122.701 121.300 -0.032 0.000 2.728 107 W HA 0.734 5.394 4.660 0.000 0.000 0.324 107 W C -0.356 176.109 176.519 -0.090 0.000 1.012 107 W CA -1.202 56.109 57.345 -0.056 0.000 1.279 107 W CB 1.490 30.947 29.460 -0.004 0.000 1.289 107 W HN 0.059 nan 8.180 nan 0.000 0.418 108 M N 5.809 124.796 119.600 -1.022 0.000 3.404 108 M HA 0.158 4.638 4.480 0.000 0.000 0.398 108 M C 0.251 175.416 176.300 -1.892 0.000 1.599 108 M CA -0.030 54.249 55.300 -1.702 0.000 0.696 108 M CB 0.277 32.190 32.600 -1.146 0.000 1.427 108 M HN 0.293 nan 8.290 nan 0.000 0.502 109 D N 1.729 120.875 120.400 -2.090 0.000 2.411 109 D HA -0.063 4.577 4.640 0.000 0.000 0.226 109 D C -0.297 175.238 176.300 -1.276 0.000 0.988 109 D CA 0.903 54.053 54.000 -1.417 0.000 0.938 109 D CB -0.108 39.996 40.800 -1.161 0.000 0.883 109 D HN 0.518 nan 8.370 nan 0.000 0.525 110 F N -1.020 118.288 119.950 -1.070 0.000 2.361 110 F HA 0.385 4.912 4.527 0.000 0.000 0.364 110 F C 0.838 176.492 175.800 -0.243 0.000 1.117 110 F CA -1.309 56.407 58.000 -0.472 0.000 1.071 110 F CB 0.925 39.703 39.000 -0.369 0.000 1.188 110 F HN -0.410 nan 8.300 nan 0.000 0.464 111 D N 2.606 122.962 120.400 -0.074 0.000 2.087 111 D HA -0.091 4.549 4.640 0.000 0.000 0.192 111 D C 0.892 177.229 176.300 0.062 0.000 0.993 111 D CA 1.755 55.717 54.000 -0.064 0.000 0.828 111 D CB 0.099 40.898 40.800 -0.002 0.000 0.968 111 D HN 0.655 nan 8.370 nan 0.000 0.448 112 A N 0.182 123.090 122.820 0.147 0.000 2.295 112 A HA 0.515 4.835 4.320 0.000 0.000 0.318 112 A C -0.499 177.209 177.584 0.205 0.000 1.134 112 A CA -0.455 51.673 52.037 0.153 0.000 0.827 112 A CB 1.555 20.611 19.000 0.093 0.000 1.136 112 A HN -0.020 nan 8.150 nan 0.000 0.493 113 V N 2.122 122.105 119.914 0.116 0.000 2.407 113 V HA 0.509 4.629 4.120 0.000 0.000 0.291 113 V C -0.277 175.797 176.094 -0.033 0.000 1.018 113 V CA -0.579 61.715 62.300 -0.011 0.000 0.842 113 V CB 1.146 32.945 31.823 -0.039 0.000 0.996 113 V HN 1.010 nan 8.190 nan 0.000 0.426 114 V N 1.989 121.871 119.914 -0.053 0.000 2.326 114 V HA 0.991 5.111 4.120 0.000 0.000 0.281 114 V C 0.098 176.151 176.094 -0.069 0.000 1.015 114 V CA -0.484 61.790 62.300 -0.044 0.000 0.823 114 V CB 1.050 32.862 31.823 -0.018 0.000 1.009 114 V HN 1.034 nan 8.190 nan 0.000 0.436 115 A N 4.063 126.833 122.820 -0.083 0.000 2.355 115 A HA 0.934 5.254 4.320 0.000 0.000 0.324 115 A C 0.382 177.891 177.584 -0.126 0.000 1.117 115 A CA -0.076 51.901 52.037 -0.099 0.000 0.785 115 A CB 1.644 20.581 19.000 -0.105 0.000 1.254 115 A HN 1.390 nan 8.150 nan 0.000 0.453 116 T N -0.944 113.525 114.554 -0.141 0.000 2.847 116 T HA 0.505 4.855 4.350 0.000 0.000 0.279 116 T C -2.316 172.122 174.700 -0.437 0.000 0.984 116 T CA -1.682 60.269 62.100 -0.248 0.000 0.988 116 T CB 0.940 69.736 68.868 -0.121 0.000 1.040 116 T HN 0.220 nan 8.240 nan 0.000 0.528 117 P HA 0.109 nan 4.420 nan 0.000 0.259 117 P C 0.091 177.060 177.300 -0.552 0.000 1.307 117 P CA 0.474 63.034 63.100 -0.899 0.000 0.768 117 P CB -0.362 30.496 31.700 -1.404 0.000 1.199 118 D N -1.999 118.211 120.400 -0.317 0.000 2.395 118 D HA 0.010 4.650 4.640 0.000 0.000 0.213 118 D C 0.747 177.027 176.300 -0.035 0.000 1.110 118 D CA -0.245 53.742 54.000 -0.021 0.000 0.835 118 D CB -0.172 40.721 40.800 0.155 0.000 0.965 118 D HN 0.108 nan 8.370 nan 0.000 0.505 119 V N -3.867 115.995 119.914 -0.086 0.000 4.235 119 V HA 0.270 4.390 4.120 0.000 0.000 0.562 119 V C 0.981 177.028 176.094 -0.077 0.000 1.869 119 V CA -0.502 61.762 62.300 -0.060 0.000 2.334 119 V CB 0.009 31.803 31.823 -0.048 0.000 1.069 119 V HN -0.041 nan 8.190 nan 0.000 0.558 120 M N 1.731 121.266 119.600 -0.108 0.000 2.175 120 M HA 0.200 4.680 4.480 0.000 0.000 0.264 120 M C 2.161 178.425 176.300 -0.061 0.000 1.063 120 M CA 2.134 57.375 55.300 -0.099 0.000 1.119 120 M CB -1.375 31.146 32.600 -0.131 0.000 1.377 120 M HN 0.589 nan 8.290 nan 0.000 0.415 121 G N -0.294 108.477 108.800 -0.049 0.000 2.421 121 G HA2 -0.088 3.872 3.960 0.000 0.000 0.216 121 G HA3 -0.088 3.872 3.960 0.000 0.000 0.216 121 G C 1.650 176.538 174.900 -0.021 0.000 1.171 121 G CA 1.248 46.331 45.100 -0.029 0.000 0.775 121 G HN 0.533 nan 8.290 nan 0.000 0.543 122 A N 0.121 122.928 122.820 -0.022 0.000 1.877 122 A HA 0.050 4.370 4.320 0.000 0.000 0.216 122 A C 2.635 180.211 177.584 -0.013 0.000 1.186 122 A CA 2.023 54.052 52.037 -0.013 0.000 0.620 122 A CB -0.770 18.223 19.000 -0.012 0.000 0.822 122 A HN 0.273 nan 8.150 nan 0.000 0.443 123 V N -0.049 119.849 119.914 -0.027 0.000 2.233 123 V HA -0.210 3.910 4.120 0.000 0.000 0.247 123 V C 2.853 178.938 176.094 -0.014 0.000 1.050 123 V CA 2.198 64.481 62.300 -0.028 0.000 1.010 123 V CB -1.621 30.169 31.823 -0.055 0.000 0.637 123 V HN 0.602 nan 8.190 nan 0.000 0.444 124 G N -1.757 107.031 108.800 -0.020 0.000 2.432 124 G HA2 -0.235 3.725 3.960 0.000 0.000 0.219 124 G HA3 -0.235 3.725 3.960 0.000 0.000 0.219 124 G C 1.888 176.786 174.900 -0.003 0.000 1.135 124 G CA 1.271 46.364 45.100 -0.012 0.000 0.767 124 G HN 0.474 nan 8.290 nan 0.000 0.550 125 S N -0.772 114.926 115.700 -0.004 0.000 2.456 125 S HA 0.130 4.600 4.470 0.000 0.000 0.224 125 S C 2.241 176.846 174.600 0.007 0.000 1.035 125 S CA 0.580 58.781 58.200 0.001 0.000 0.940 125 S CB -0.008 63.192 63.200 -0.001 0.000 0.799 125 S HN 0.352 nan 8.310 nan 0.000 0.508 126 K N 0.636 121.042 120.400 0.010 0.000 2.044 126 K HA 0.176 4.496 4.320 0.000 0.000 0.204 126 K C 1.158 177.774 176.600 0.028 0.000 1.049 126 K CA 0.899 57.197 56.287 0.018 0.000 0.945 126 K CB -0.077 32.435 32.500 0.020 0.000 0.724 126 K HN 0.301 nan 8.250 nan 0.000 0.440 127 L N 0.234 121.476 121.223 0.031 0.000 2.700 127 L HA 0.150 4.490 4.340 0.000 0.000 0.234 127 L C 1.843 178.733 176.870 0.033 0.000 1.156 127 L CA -0.333 54.535 54.840 0.046 0.000 0.946 127 L CB 0.336 42.436 42.059 0.068 0.000 1.216 127 L HN 0.261 nan 8.230 nan 0.000 0.493 128 G N 0.220 109.032 108.800 0.020 0.000 2.433 128 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 128 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 128 G C 1.694 176.602 174.900 0.014 0.000 1.186 128 G CA 0.231 45.340 45.100 0.013 0.000 0.779 128 G HN 0.134 nan 8.290 nan 0.000 0.543 129 R N 0.179 120.687 120.500 0.014 0.000 2.115 129 R HA -0.125 4.215 4.340 0.000 0.000 0.239 129 R C 2.595 178.901 176.300 0.010 0.000 1.133 129 R CA 1.515 57.621 56.100 0.011 0.000 0.935 129 R CB -1.023 29.285 30.300 0.013 0.000 0.853 129 R HN 0.424 nan 8.270 nan 0.000 0.433 130 I N 0.715 121.296 120.570 0.018 0.000 2.202 130 I HA -0.221 3.949 4.170 0.000 0.000 0.242 130 I C 2.249 178.369 176.117 0.005 0.000 1.091 130 I CA 1.379 62.687 61.300 0.013 0.000 1.368 130 I CB -0.419 37.601 38.000 0.034 0.000 1.058 130 I HN 0.070 nan 8.210 nan 0.000 0.410 131 L N -0.743 120.496 121.223 0.026 0.000 2.554 131 L HA 0.318 4.658 4.340 0.000 0.000 0.225 131 L C 2.411 179.290 176.870 0.016 0.000 1.104 131 L CA 0.505 55.362 54.840 0.029 0.000 0.866 131 L CB -1.112 40.999 42.059 0.085 0.000 1.047 131 L HN 0.259 nan 8.230 nan 0.000 0.468 132 G N 2.398 111.205 108.800 0.012 0.000 2.511 132 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 132 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 132 G C -0.246 174.655 174.900 0.002 0.000 1.218 132 G CA 0.810 45.915 45.100 0.007 0.000 0.788 132 G HN 0.324 nan 8.290 nan 0.000 0.560 133 P HA 0.047 nan 4.420 nan 0.000 0.239 133 P C 0.945 178.238 177.300 -0.012 0.000 1.184 133 P CA 0.642 63.738 63.100 -0.007 0.000 0.760 133 P CB 0.135 31.830 31.700 -0.009 0.000 0.884 134 R N -1.173 119.318 120.500 -0.015 0.000 2.144 134 R HA 0.395 4.735 4.340 0.000 0.000 0.195 134 R C 1.603 177.896 176.300 -0.011 0.000 1.077 134 R CA 0.939 57.026 56.100 -0.023 0.000 1.120 134 R CB -0.313 29.960 30.300 -0.045 0.000 1.060 134 R HN 0.174 nan 8.270 nan 0.000 0.520 135 G N 0.125 108.924 108.800 -0.002 0.000 2.234 135 G HA2 -0.124 3.836 3.960 0.000 0.000 0.153 135 G HA3 -0.124 3.836 3.960 0.000 0.000 0.153 135 G C -0.090 174.824 174.900 0.024 0.000 1.013 135 G CA -0.575 44.532 45.100 0.012 0.000 0.712 135 G HN 0.031 nan 8.290 nan 0.000 0.491 136 L N 1.380 122.618 121.223 0.025 0.000 2.968 136 L HA 0.597 4.937 4.340 0.000 0.000 0.235 136 L C 0.503 177.450 176.870 0.130 0.000 1.323 136 L CA 0.230 55.115 54.840 0.075 0.000 1.159 136 L CB 0.545 42.617 42.059 0.020 0.000 1.523 136 L HN 0.314 nan 8.230 nan 0.000 0.468 137 L N 0.570 121.835 121.223 0.071 0.000 2.385 137 L HA 0.621 4.961 4.340 0.000 0.000 0.273 137 L C -2.442 174.439 176.870 0.018 0.000 0.990 137 L CA -1.808 53.061 54.840 0.048 0.000 0.821 137 L CB 2.906 44.983 42.059 0.030 0.000 1.279 137 L HN -0.020 nan 8.230 nan 0.000 0.412 138 P HA 0.054 nan 4.420 nan 0.000 0.263 138 P C -1.350 175.935 177.300 -0.025 0.000 1.195 138 P CA 0.248 63.333 63.100 -0.026 0.000 0.762 138 P CB 0.311 31.979 31.700 -0.054 0.000 0.799 139 N N 4.462 123.149 118.700 -0.022 0.000 2.461 139 N HA 0.173 4.913 4.740 0.000 0.000 0.284 139 N C -2.249 173.244 175.510 -0.027 0.000 1.049 139 N CA -2.230 50.808 53.050 -0.020 0.000 0.889 139 N CB 1.977 40.459 38.487 -0.008 0.000 1.365 139 N HN 0.133 nan 8.380 nan 0.000 0.499 140 P HA -0.041 nan 4.420 nan 0.000 0.310 140 P C -0.314 176.970 177.300 -0.026 0.000 1.512 140 P CA 0.898 63.978 63.100 -0.034 0.000 0.753 140 P CB -0.348 31.331 31.700 -0.035 0.000 1.608 141 K N -0.385 120.000 120.400 -0.024 0.000 3.564 141 K HA 0.390 4.710 4.320 0.000 0.000 0.154 141 K C -0.798 175.790 176.600 -0.020 0.000 1.056 141 K CA -0.093 56.180 56.287 -0.024 0.000 0.786 141 K CB 0.131 32.621 32.500 -0.016 0.000 0.802 141 K HN -0.016 nan 8.250 nan 0.000 0.451 142 A N 0.314 123.120 122.820 -0.023 0.000 3.318 142 A HA 0.415 4.735 4.320 0.000 0.000 0.209 142 A C 0.468 178.041 177.584 -0.018 0.000 1.102 142 A CA 0.032 52.060 52.037 -0.014 0.000 1.128 142 A CB 0.086 19.085 19.000 -0.001 0.000 1.310 142 A HN 0.518 nan 8.150 nan 0.000 0.726 143 G N 1.002 109.782 108.800 -0.034 0.000 2.318 143 G HA2 -0.114 3.846 3.960 0.000 0.000 0.272 143 G HA3 -0.114 3.846 3.960 0.000 0.000 0.272 143 G C 0.684 175.570 174.900 -0.023 0.000 0.845 143 G CA 1.752 46.830 45.100 -0.036 0.000 1.153 143 G HN 1.745 nan 8.290 nan 0.000 0.460 144 T N -4.537 110.001 114.554 -0.026 0.000 3.191 144 T HA 0.402 4.752 4.350 0.000 0.000 0.285 144 T C 0.090 174.764 174.700 -0.044 0.000 0.887 144 T CA 0.386 62.471 62.100 -0.025 0.000 0.881 144 T CB 0.856 69.718 68.868 -0.011 0.000 1.217 144 T HN 0.648 nan 8.240 nan 0.000 0.591 145 V N 1.306 121.188 119.914 -0.054 0.000 2.525 145 V HA 0.862 4.982 4.120 0.000 0.000 0.299 145 V C -0.057 175.983 176.094 -0.090 0.000 1.034 145 V CA -0.135 62.115 62.300 -0.084 0.000 0.863 145 V CB 1.226 32.996 31.823 -0.089 0.000 0.999 145 V HN 0.758 nan 8.190 nan 0.000 0.423 146 G N 2.518 111.247 108.800 -0.117 0.000 2.658 146 G HA2 0.404 4.364 3.960 0.000 0.000 0.301 146 G HA3 0.404 4.364 3.960 0.000 0.000 0.301 146 G C -0.487 174.378 174.900 -0.058 0.000 1.481 146 G CA -0.581 44.470 45.100 -0.081 0.000 0.931 146 G HN 0.326 nan 8.290 nan 0.000 0.573 147 F N 1.100 121.042 119.950 -0.012 0.000 2.307 147 F HA -0.066 4.461 4.527 0.000 0.000 0.301 147 F C 2.351 178.145 175.800 -0.011 0.000 1.076 147 F CA 1.271 59.264 58.000 -0.011 0.000 1.383 147 F CB 0.249 39.243 39.000 -0.010 0.000 1.055 147 F HN 0.556 nan 8.300 nan 0.000 0.526 148 N N 1.401 120.197 118.700 0.160 0.000 2.906 148 N HA -0.089 4.651 4.740 0.000 0.000 0.282 148 N C 1.494 177.035 175.510 0.051 0.000 1.293 148 N CA 0.185 53.287 53.050 0.087 0.000 1.059 148 N CB -0.617 37.905 38.487 0.058 0.000 1.388 148 N HN 0.404 nan 8.380 nan 0.000 0.533 149 I N 0.315 120.918 120.570 0.055 0.000 2.179 149 I HA -0.194 3.976 4.170 0.000 0.000 0.242 149 I C 2.138 178.269 176.117 0.024 0.000 1.088 149 I CA 1.391 62.708 61.300 0.029 0.000 1.357 149 I CB -0.191 37.826 38.000 0.028 0.000 1.051 149 I HN 0.343 nan 8.210 nan 0.000 0.409 150 G N -0.070 108.747 108.800 0.028 0.000 2.421 150 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 150 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 150 G C 1.401 176.310 174.900 0.015 0.000 1.171 150 G CA 0.819 45.930 45.100 0.020 0.000 0.775 150 G HN 0.474 nan 8.290 nan 0.000 0.543 151 E N 0.228 120.438 120.200 0.017 0.000 2.058 151 E HA -0.122 4.228 4.350 0.000 0.000 0.194 151 E C 2.438 179.042 176.600 0.007 0.000 0.997 151 E CA 0.850 57.257 56.400 0.012 0.000 0.801 151 E CB -0.197 29.512 29.700 0.014 0.000 0.746 151 E HN 0.472 nan 8.360 nan 0.000 0.450 152 I N 0.663 121.238 120.570 0.008 0.000 2.052 152 I HA -0.319 3.851 4.170 0.000 0.000 0.235 152 I C 2.238 178.358 176.117 0.004 0.000 1.046 152 I CA 1.348 62.650 61.300 0.003 0.000 1.308 152 I CB -0.315 37.686 38.000 0.002 0.000 1.031 152 I HN 0.088 nan 8.210 nan 0.000 0.395 153 I N 0.117 120.692 120.570 0.008 0.000 2.454 153 I HA -0.209 3.961 4.170 0.000 0.000 0.254 153 I C 2.477 178.597 176.117 0.005 0.000 1.156 153 I CA 1.133 62.438 61.300 0.009 0.000 1.433 153 I CB -0.675 37.333 38.000 0.013 0.000 1.082 153 I HN 0.090 nan 8.210 nan 0.000 0.432 154 R N 0.686 121.189 120.500 0.005 0.000 2.132 154 R HA -0.290 4.050 4.340 0.000 0.000 0.233 154 R C 2.368 178.669 176.300 0.001 0.000 1.125 154 R CA 2.228 58.330 56.100 0.003 0.000 0.914 154 R CB -0.411 29.891 30.300 0.004 0.000 0.845 154 R HN 0.258 nan 8.270 nan 0.000 0.431 155 E N 0.805 121.005 120.200 0.000 0.000 2.070 155 E HA -0.208 4.142 4.350 0.000 0.000 0.197 155 E C 1.808 178.406 176.600 -0.003 0.000 1.004 155 E CA 1.709 58.107 56.400 -0.003 0.000 0.805 155 E CB -0.372 29.324 29.700 -0.006 0.000 0.744 155 E HN 0.385 nan 8.360 nan 0.000 0.451 156 I N 0.522 121.091 120.570 -0.001 0.000 2.181 156 I HA -0.376 3.794 4.170 0.000 0.000 0.247 156 I C 2.448 178.563 176.117 -0.003 0.000 1.081 156 I CA 2.192 63.493 61.300 0.000 0.000 1.340 156 I CB -0.446 37.559 38.000 0.009 0.000 1.036 156 I HN 0.240 nan 8.210 nan 0.000 0.417 157 K N 0.821 121.219 120.400 -0.004 0.000 2.348 157 K HA 0.190 4.510 4.320 0.000 0.000 0.194 157 K C 1.946 178.544 176.600 -0.003 0.000 1.052 157 K CA 0.785 57.068 56.287 -0.007 0.000 1.004 157 K CB 0.111 32.606 32.500 -0.008 0.000 0.873 157 K HN 0.142 nan 8.250 nan 0.000 0.523 158 A N 1.323 124.143 122.820 0.001 0.000 2.021 158 A HA 0.251 4.571 4.320 0.000 0.000 0.216 158 A C 1.222 178.813 177.584 0.011 0.000 1.163 158 A CA 0.872 52.913 52.037 0.007 0.000 0.676 158 A CB -0.014 18.989 19.000 0.006 0.000 0.818 158 A HN 0.479 nan 8.150 nan 0.000 0.453 159 G N -0.713 108.090 108.800 0.004 0.000 4.024 159 G HA2 0.321 4.281 3.960 0.000 0.000 0.237 159 G HA3 0.321 4.281 3.960 0.000 0.000 0.237 159 G C -0.562 174.335 174.900 -0.005 0.000 3.869 159 G CA -0.661 44.443 45.100 0.005 0.000 0.560 159 G HN 0.153 nan 8.290 nan 0.000 0.230 160 R N 0.512 121.005 120.500 -0.013 0.000 2.674 160 R HA 0.811 5.151 4.340 0.000 0.000 0.266 160 R C 0.735 177.019 176.300 -0.027 0.000 1.016 160 R CA -0.534 55.556 56.100 -0.017 0.000 1.062 160 R CB 1.565 31.858 30.300 -0.011 0.000 1.142 160 R HN 0.491 nan 8.270 nan 0.000 0.517 161 I N -2.297 118.255 120.570 -0.030 0.000 2.386 161 I HA 0.275 4.445 4.170 0.000 0.000 0.296 161 I C -0.107 175.997 176.117 -0.021 0.000 0.816 161 I CA 0.060 61.334 61.300 -0.043 0.000 2.448 161 I CB -1.067 36.879 38.000 -0.089 0.000 1.797 161 I HN 0.770 nan 8.210 nan 0.000 0.443 162 E N 0.726 120.934 120.200 0.014 0.000 7.742 162 E HA -0.055 4.295 4.350 0.000 0.000 0.551 162 E C -1.644 175.180 176.600 0.374 0.000 1.432 162 E CA 0.211 56.642 56.400 0.051 0.000 2.797 162 E CB -1.235 28.463 29.700 -0.004 0.000 0.909 162 E HN 0.392 nan 8.360 nan 0.000 0.263 163 F N 0.444 120.300 119.950 -0.156 0.000 2.790 163 F HA 0.845 5.372 4.527 0.000 0.000 0.386 163 F C 0.625 176.364 175.800 -0.101 0.000 1.206 163 F CA -1.367 56.526 58.000 -0.177 0.000 1.109 163 F CB 1.711 40.614 39.000 -0.161 0.000 1.469 163 F HN 0.478 nan 8.300 nan 0.000 0.513 164 R N 1.510 122.120 120.500 0.184 0.000 7.179 164 R HA -0.015 4.325 4.340 0.000 0.000 0.241 164 R C -2.378 174.019 176.300 0.162 0.000 0.872 164 R CA -0.672 55.522 56.100 0.156 0.000 1.746 164 R CB 0.096 30.491 30.300 0.158 0.000 1.180 164 R HN 0.892 nan 8.270 nan 0.000 0.875 165 N N 1.947 120.731 118.700 0.140 0.000 2.399 165 N HA 0.285 5.025 4.740 0.000 0.000 0.295 165 N C -0.747 174.820 175.510 0.096 0.000 1.048 165 N CA -0.637 52.480 53.050 0.113 0.000 0.886 165 N CB 1.658 40.178 38.487 0.055 0.000 1.185 165 N HN 0.529 nan 8.380 nan 0.000 0.487 166 D N 0.802 121.244 120.400 0.071 0.000 2.253 166 D HA 0.132 4.772 4.640 0.000 0.000 0.249 166 D C 1.012 177.310 176.300 -0.003 0.000 1.049 166 D CA -0.388 53.619 54.000 0.012 0.000 0.929 166 D CB 2.071 42.839 40.800 -0.054 0.000 1.176 166 D HN 0.744 nan 8.370 nan 0.000 0.437 167 K N 1.128 121.521 120.400 -0.012 0.000 2.476 167 K HA -0.426 3.894 4.320 0.000 0.000 0.202 167 K C 1.509 178.104 176.600 -0.008 0.000 0.677 167 K CA 3.224 59.504 56.287 -0.011 0.000 0.906 167 K CB -2.442 30.045 32.500 -0.022 0.000 0.389 167 K HN 0.586 nan 8.250 nan 0.000 0.993 168 T N -2.726 111.819 114.554 -0.015 0.000 2.896 168 T HA 0.019 4.369 4.350 0.000 0.000 0.270 168 T C 1.382 176.076 174.700 -0.010 0.000 1.104 168 T CA 1.259 63.353 62.100 -0.011 0.000 1.115 168 T CB -0.790 68.069 68.868 -0.016 0.000 0.843 168 T HN 1.336 nan 8.240 nan 0.000 0.523 169 G N -0.102 108.690 108.800 -0.012 0.000 2.565 169 G HA2 0.418 4.378 3.960 0.000 0.000 0.156 169 G HA3 0.418 4.378 3.960 0.000 0.000 0.156 169 G C -0.239 174.646 174.900 -0.025 0.000 1.074 169 G CA -0.410 44.678 45.100 -0.021 0.000 0.804 169 G HN 1.064 nan 8.290 nan 0.000 0.496 170 A N -0.222 122.594 122.820 -0.006 0.000 2.532 170 A HA 0.960 5.280 4.320 0.000 0.000 0.290 170 A C -0.753 176.864 177.584 0.054 0.000 1.143 170 A CA -0.721 51.319 52.037 0.005 0.000 0.728 170 A CB 1.973 20.974 19.000 0.000 0.000 1.317 170 A HN 1.321 nan 8.150 nan 0.000 0.414 171 I N 0.778 121.386 120.570 0.063 0.000 2.689 171 I HA 0.532 4.702 4.170 0.000 0.000 0.299 171 I C -1.309 174.928 176.117 0.199 0.000 1.059 171 I CA -0.749 60.623 61.300 0.120 0.000 1.055 171 I CB 1.881 39.883 38.000 0.003 0.000 1.243 171 I HN 0.910 nan 8.210 nan 0.000 0.425 172 H N 5.508 124.630 119.070 0.088 0.000 2.658 172 H HA 0.880 5.436 4.556 0.000 0.000 0.337 172 H C -1.735 173.691 175.328 0.163 0.000 1.009 172 H CA -0.981 55.139 56.048 0.121 0.000 1.231 172 H CB 1.400 31.136 29.762 -0.044 0.000 1.508 172 H HN 0.729 nan 8.280 nan 0.000 0.517 173 A N 4.370 127.350 122.820 0.266 0.000 2.599 173 A HA 0.469 4.789 4.320 0.000 0.000 0.294 173 A C -3.234 174.394 177.584 0.073 0.000 1.055 173 A CA -1.444 50.602 52.037 0.015 0.000 0.683 173 A CB 1.812 20.547 19.000 -0.443 0.000 1.278 173 A HN 0.525 nan 8.150 nan 0.000 0.412 174 P HA 0.290 nan 4.420 nan 0.000 0.281 174 P C 0.417 177.697 177.300 -0.033 0.000 1.286 174 P CA 0.120 63.215 63.100 -0.008 0.000 0.772 174 P CB 1.095 32.778 31.700 -0.029 0.000 0.862 175 V N 1.009 120.935 119.914 0.020 0.000 3.121 175 V HA 0.703 4.823 4.120 0.000 0.000 0.344 175 V C 0.368 176.473 176.094 0.018 0.000 1.390 175 V CA 0.146 62.474 62.300 0.046 0.000 1.177 175 V CB -0.245 31.665 31.823 0.145 0.000 1.163 175 V HN 0.758 nan 8.190 nan 0.000 0.484 176 G N 0.115 108.888 108.800 -0.045 0.000 2.352 176 G HA2 0.253 4.213 3.960 0.000 0.000 0.302 176 G HA3 0.253 4.213 3.960 0.000 0.000 0.302 176 G C -1.579 173.225 174.900 -0.160 0.000 1.370 176 G CA -1.043 43.998 45.100 -0.098 0.000 0.918 176 G HN 0.221 nan 8.290 nan 0.000 0.610 177 K N 0.220 120.474 120.400 -0.244 0.000 2.156 177 K HA 0.683 5.003 4.320 0.000 0.000 0.254 177 K C 1.270 177.910 176.600 0.068 0.000 0.950 177 K CA -0.131 56.059 56.287 -0.163 0.000 0.849 177 K CB 2.267 34.525 32.500 -0.402 0.000 1.100 177 K HN 0.728 nan 8.250 nan 0.000 0.434 178 A N 1.777 124.645 122.820 0.080 0.000 1.908 178 A HA -0.249 4.071 4.320 0.000 0.000 0.211 178 A C 2.036 179.703 177.584 0.138 0.000 1.225 178 A CA 2.717 54.818 52.037 0.107 0.000 0.689 178 A CB -1.326 17.743 19.000 0.115 0.000 0.843 178 A HN 0.854 nan 8.150 nan 0.000 0.472 179 S N -1.472 114.314 115.700 0.143 0.000 2.465 179 S HA -0.068 4.402 4.470 0.000 0.000 0.241 179 S C 0.691 175.381 174.600 0.150 0.000 1.000 179 S CA 0.551 58.827 58.200 0.127 0.000 0.964 179 S CB -0.773 62.493 63.200 0.110 0.000 0.763 179 S HN 0.310 nan 8.310 nan 0.000 0.512 180 F N 3.756 123.702 119.950 -0.008 0.000 2.657 180 F HA 0.233 4.760 4.527 0.000 0.000 0.347 180 F C -2.213 173.572 175.800 -0.025 0.000 1.180 180 F CA -1.811 56.162 58.000 -0.045 0.000 1.383 180 F CB -0.223 38.715 39.000 -0.104 0.000 1.077 180 F HN 0.014 nan 8.300 nan 0.000 0.622 181 P HA -0.045 nan 4.420 nan 0.000 0.260 181 P C -1.926 175.327 177.300 -0.079 0.000 1.185 181 P CA -0.526 62.439 63.100 -0.225 0.000 0.763 181 P CB 0.264 31.765 31.700 -0.332 0.000 0.776 182 P HA -0.261 nan 4.420 nan 0.000 0.213 182 P C 1.056 178.266 177.300 -0.150 0.000 1.176 182 P CA 1.878 64.861 63.100 -0.194 0.000 0.919 182 P CB 0.096 31.366 31.700 -0.717 0.000 0.791 183 E N 0.652 120.757 120.200 -0.159 0.000 2.113 183 E HA -0.231 4.120 4.350 0.000 0.000 0.210 183 E C 2.054 178.654 176.600 0.001 0.000 1.040 183 E CA 1.699 58.054 56.400 -0.075 0.000 0.847 183 E CB -1.063 28.610 29.700 -0.045 0.000 0.755 183 E HN 0.391 nan 8.360 nan 0.000 0.459 184 K N 0.222 120.641 120.400 0.033 0.000 1.987 184 K HA -0.167 4.153 4.320 0.000 0.000 0.216 184 K C 2.255 178.956 176.600 0.168 0.000 1.051 184 K CA 1.739 58.118 56.287 0.153 0.000 0.942 184 K CB -0.599 32.010 32.500 0.181 0.000 0.722 184 K HN 0.110 nan 8.250 nan 0.000 0.444 185 L N 0.599 121.909 121.223 0.144 0.000 2.103 185 L HA -0.306 4.034 4.340 0.000 0.000 0.215 185 L C 2.647 179.563 176.870 0.077 0.000 1.080 185 L CA 1.455 56.362 54.840 0.111 0.000 0.764 185 L CB -0.927 41.177 42.059 0.075 0.000 0.890 185 L HN 0.314 nan 8.230 nan 0.000 0.435 186 A N 0.103 122.950 122.820 0.044 0.000 1.883 186 A HA -0.299 4.021 4.320 0.000 0.000 0.217 186 A C 2.073 179.698 177.584 0.069 0.000 1.186 186 A CA 2.038 54.097 52.037 0.038 0.000 0.624 186 A CB -0.718 18.287 19.000 0.008 0.000 0.822 186 A HN 0.480 nan 8.150 nan 0.000 0.444 187 D N -0.051 120.401 120.400 0.087 0.000 2.133 187 D HA -0.220 4.420 4.640 0.000 0.000 0.192 187 D C 1.721 178.093 176.300 0.119 0.000 1.001 187 D CA 1.961 56.023 54.000 0.104 0.000 0.844 187 D CB -0.352 40.529 40.800 0.134 0.000 0.944 187 D HN 0.409 nan 8.370 nan 0.000 0.447 188 N N -0.369 118.412 118.700 0.135 0.000 2.171 188 N HA 0.011 4.751 4.740 0.000 0.000 0.184 188 N C 2.096 177.687 175.510 0.136 0.000 1.021 188 N CA 0.510 53.636 53.050 0.127 0.000 0.854 188 N CB -0.282 38.270 38.487 0.109 0.000 0.994 188 N HN 0.245 nan 8.380 nan 0.000 0.426 189 I N 0.497 121.138 120.570 0.119 0.000 2.113 189 I HA -0.380 3.790 4.170 0.000 0.000 0.242 189 I C 2.404 178.602 176.117 0.136 0.000 1.064 189 I CA 1.302 62.674 61.300 0.121 0.000 1.320 189 I CB -0.166 37.874 38.000 0.067 0.000 1.028 189 I HN 0.221 nan 8.210 nan 0.000 0.406 190 R N 0.298 120.864 120.500 0.110 0.000 2.082 190 R HA -0.211 4.129 4.340 0.000 0.000 0.234 190 R C 2.433 178.825 176.300 0.153 0.000 1.136 190 R CA 1.801 57.968 56.100 0.111 0.000 0.935 190 R CB -0.612 29.742 30.300 0.089 0.000 0.842 190 R HN 0.444 nan 8.270 nan 0.000 0.430 191 A N 0.743 123.653 122.820 0.150 0.000 1.944 191 A HA -0.293 4.027 4.320 0.000 0.000 0.222 191 A C 2.035 179.769 177.584 0.250 0.000 1.237 191 A CA 1.974 54.109 52.037 0.163 0.000 0.668 191 A CB -0.953 18.122 19.000 0.126 0.000 0.830 191 A HN 0.422 nan 8.150 nan 0.000 0.471 192 F N 0.308 120.293 119.950 0.058 0.000 2.113 192 F HA -0.104 4.423 4.527 0.000 0.000 0.297 192 F C 2.186 177.984 175.800 -0.003 0.000 1.103 192 F CA 0.834 58.830 58.000 -0.007 0.000 1.248 192 F CB -0.794 38.147 39.000 -0.099 0.000 0.999 192 F HN 0.218 nan 8.300 nan 0.000 0.475 193 I N -0.142 120.545 120.570 0.194 0.000 2.091 193 I HA -0.434 3.736 4.170 0.000 0.000 0.240 193 I C 2.668 178.871 176.117 0.144 0.000 1.046 193 I CA 1.407 62.756 61.300 0.082 0.000 1.306 193 I CB -0.511 37.535 38.000 0.077 0.000 1.018 193 I HN 0.071 nan 8.210 nan 0.000 0.404 194 R N 0.919 121.528 120.500 0.181 0.000 2.092 194 R HA -0.105 4.235 4.340 0.000 0.000 0.226 194 R C 2.415 178.877 176.300 0.270 0.000 1.140 194 R CA 1.718 57.931 56.100 0.189 0.000 0.910 194 R CB -1.364 29.032 30.300 0.160 0.000 0.822 194 R HN 0.416 nan 8.270 nan 0.000 0.433 195 A N 1.613 124.642 122.820 0.349 0.000 1.915 195 A HA -0.231 4.089 4.320 0.000 0.000 0.220 195 A C 2.281 180.236 177.584 0.617 0.000 1.198 195 A CA 1.718 54.048 52.037 0.487 0.000 0.647 195 A CB -0.756 18.610 19.000 0.610 0.000 0.825 195 A HN 0.188 nan 8.150 nan 0.000 0.456 196 L N -0.408 121.120 121.223 0.508 0.000 1.943 196 L HA -0.181 4.159 4.340 0.000 0.000 0.215 196 L C 2.379 179.411 176.870 0.269 0.000 1.074 196 L CA 2.469 57.484 54.840 0.292 0.000 0.759 196 L CB -1.195 40.869 42.059 0.008 0.000 0.888 196 L HN 0.562 nan 8.230 nan 0.000 0.433 197 E N -0.856 119.462 120.200 0.197 0.000 2.197 197 E HA -0.349 4.001 4.350 0.000 0.000 0.205 197 E C 1.998 178.732 176.600 0.223 0.000 1.029 197 E CA 1.440 57.950 56.400 0.183 0.000 0.828 197 E CB -0.321 29.470 29.700 0.151 0.000 0.737 197 E HN 0.612 nan 8.360 nan 0.000 0.464 198 A N 1.150 124.136 122.820 0.277 0.000 1.824 198 A HA -0.235 4.085 4.320 0.000 0.000 0.215 198 A C 1.787 179.539 177.584 0.280 0.000 1.209 198 A CA 1.971 54.162 52.037 0.257 0.000 0.614 198 A CB -1.139 18.024 19.000 0.271 0.000 0.852 198 A HN 0.267 nan 8.150 nan 0.000 0.447 199 H N 0.592 119.760 119.070 0.163 0.000 2.400 199 H HA -0.136 4.420 4.556 0.000 0.000 0.295 199 H C 1.217 176.630 175.328 0.142 0.000 1.118 199 H CA 1.317 57.454 56.048 0.148 0.000 1.256 199 H CB -0.483 29.420 29.762 0.236 0.000 1.365 199 H HN 0.464 nan 8.280 nan 0.000 0.502 200 K N 3.350 123.925 120.400 0.293 0.000 2.216 200 K HA -0.079 4.241 4.320 0.000 0.000 0.252 200 K C -2.254 174.530 176.600 0.307 0.000 1.335 200 K CA -0.622 55.818 56.287 0.255 0.000 1.323 200 K CB -0.398 32.286 32.500 0.307 0.000 0.776 200 K HN 0.236 nan 8.250 nan 0.000 0.491 201 P HA -0.126 nan 4.420 nan 0.000 0.269 201 P C -0.031 177.430 177.300 0.269 0.000 1.200 201 P CA 0.376 63.621 63.100 0.242 0.000 0.779 201 P CB 0.335 32.157 31.700 0.203 0.000 0.841 202 E N -0.135 120.151 120.200 0.142 0.000 2.494 202 E HA 0.107 4.457 4.350 0.000 0.000 0.193 202 E C 1.255 177.871 176.600 0.027 0.000 1.074 202 E CA 0.323 56.762 56.400 0.064 0.000 0.867 202 E CB -0.987 28.737 29.700 0.040 0.000 0.924 202 E HN 0.505 nan 8.360 nan 0.000 0.502 203 G N 0.312 109.166 108.800 0.090 0.000 3.943 203 G HA2 0.518 4.478 3.960 0.000 0.000 0.275 203 G HA3 0.518 4.478 3.960 0.000 0.000 0.275 203 G C -0.157 174.757 174.900 0.022 0.000 1.234 203 G CA -0.075 45.064 45.100 0.065 0.000 1.522 203 G HN 0.401 nan 8.290 nan 0.000 0.636 204 A N 0.411 123.063 122.820 -0.282 0.000 2.288 204 A HA 0.973 5.293 4.320 0.000 0.000 0.328 204 A C -0.104 177.209 177.584 -0.453 0.000 1.123 204 A CA -0.851 50.665 52.037 -0.868 0.000 0.861 204 A CB 1.563 19.367 19.000 -1.993 0.000 1.272 204 A HN 0.153 nan 8.150 nan 0.000 0.490 205 K N -0.609 119.545 120.400 -0.410 0.000 2.675 205 K HA 0.482 4.802 4.320 0.000 0.000 0.274 205 K C -0.146 176.382 176.600 -0.120 0.000 1.444 205 K CA 1.029 57.200 56.287 -0.193 0.000 0.925 205 K CB 0.468 32.907 32.500 -0.102 0.000 1.401 205 K HN 2.121 nan 8.250 nan 0.000 0.504 206 G N -0.277 108.449 108.800 -0.123 0.000 2.390 206 G HA2 -0.167 3.793 3.960 0.000 0.000 0.202 206 G HA3 -0.167 3.793 3.960 0.000 0.000 0.202 206 G C -0.981 173.919 174.900 0.001 0.000 1.210 206 G CA -0.415 44.660 45.100 -0.041 0.000 1.271 206 G HN 0.168 nan 8.290 nan 0.000 0.543 207 T N 2.119 116.707 114.554 0.057 0.000 2.863 207 T HA 0.495 4.845 4.350 0.000 0.000 0.299 207 T C 0.630 175.464 174.700 0.223 0.000 0.973 207 T CA -0.095 62.065 62.100 0.099 0.000 0.994 207 T CB 0.363 69.266 68.868 0.058 0.000 0.961 207 T HN 0.370 nan 8.240 nan 0.000 0.552 208 F N 2.494 122.444 119.950 -0.000 0.000 2.092 208 F HA 0.275 4.802 4.527 0.000 0.000 0.286 208 F C 1.254 177.043 175.800 -0.018 0.000 1.116 208 F CA -0.118 57.882 58.000 0.001 0.000 1.185 208 F CB -0.286 38.723 39.000 0.015 0.000 1.034 208 F HN 0.361 nan 8.300 nan 0.000 0.479 209 L N 2.077 123.366 121.223 0.110 0.000 2.536 209 L HA 0.102 4.442 4.340 0.000 0.000 0.282 209 L C 1.268 178.106 176.870 -0.054 0.000 1.174 209 L CA -0.009 54.804 54.840 -0.046 0.000 0.989 209 L CB 0.110 42.132 42.059 -0.061 0.000 1.311 209 L HN 0.167 nan 8.230 nan 0.000 0.455 210 R N 1.685 122.152 120.500 -0.054 0.000 2.052 210 R HA 0.027 4.367 4.340 0.000 0.000 0.224 210 R C 0.490 176.716 176.300 -0.123 0.000 1.165 210 R CA 1.269 57.340 56.100 -0.049 0.000 0.939 210 R CB -0.068 30.226 30.300 -0.009 0.000 0.834 210 R HN 0.727 nan 8.270 nan 0.000 0.435 211 S N 0.269 115.890 115.700 -0.131 0.000 2.596 211 S HA 0.446 4.916 4.470 0.000 0.000 0.318 211 S C -0.617 173.744 174.600 -0.399 0.000 1.097 211 S CA -0.884 57.118 58.200 -0.330 0.000 1.080 211 S CB 2.126 65.285 63.200 -0.069 0.000 0.991 211 S HN -0.069 nan 8.310 nan 0.000 0.471 212 V N 5.279 124.824 119.914 -0.614 0.000 2.357 212 V HA 0.570 4.690 4.120 0.000 0.000 0.284 212 V C -1.562 174.285 176.094 -0.411 0.000 1.018 212 V CA -0.432 61.642 62.300 -0.377 0.000 0.841 212 V CB 0.499 32.137 31.823 -0.307 0.000 0.991 212 V HN 0.895 nan 8.190 nan 0.000 0.437 213 Y N 3.251 123.500 120.300 -0.084 0.000 2.545 213 Y HA 0.708 5.258 4.550 0.000 0.000 0.348 213 Y C -0.179 175.675 175.900 -0.076 0.000 1.002 213 Y CA -1.606 56.464 58.100 -0.049 0.000 1.039 213 Y CB 1.585 40.034 38.460 -0.019 0.000 1.271 213 Y HN 0.225 nan 8.280 nan 0.000 0.467 214 V N 1.804 121.796 119.914 0.131 0.000 2.394 214 V HA 0.728 4.848 4.120 0.000 0.000 0.282 214 V C -0.043 176.060 176.094 0.016 0.000 1.031 214 V CA -0.206 62.112 62.300 0.029 0.000 0.881 214 V CB 1.308 33.151 31.823 0.033 0.000 0.982 214 V HN 0.950 nan 8.190 nan 0.000 0.451 215 T N 2.758 117.256 114.554 -0.094 0.000 2.792 215 T HA 0.679 5.029 4.350 0.000 0.000 0.303 215 T C -0.429 174.202 174.700 -0.115 0.000 1.310 215 T CA 0.131 62.176 62.100 -0.093 0.000 1.007 215 T CB 2.169 70.950 68.868 -0.144 0.000 1.335 215 T HN 0.885 nan 8.240 nan 0.000 0.504 216 T N -0.312 114.207 114.554 -0.059 0.000 2.940 216 T HA 0.544 4.894 4.350 0.000 0.000 0.288 216 T C 1.334 176.029 174.700 -0.010 0.000 1.045 216 T CA -0.082 62.001 62.100 -0.028 0.000 1.018 216 T CB 0.888 69.759 68.868 0.006 0.000 1.151 216 T HN 0.619 nan 8.240 nan 0.000 0.529 217 T N 1.165 115.736 114.554 0.028 0.000 2.334 217 T HA -0.136 4.214 4.350 0.000 0.000 0.224 217 T C 1.054 175.752 174.700 -0.004 0.000 1.464 217 T CA 1.332 63.463 62.100 0.051 0.000 1.331 217 T CB -0.489 68.428 68.868 0.082 0.000 0.874 217 T HN 0.758 nan 8.240 nan 0.000 0.385 218 M N 1.547 121.130 119.600 -0.029 0.000 2.754 218 M HA 0.467 4.947 4.480 0.000 0.000 0.327 218 M C -0.029 176.212 176.300 -0.098 0.000 1.288 218 M CA -0.212 55.038 55.300 -0.084 0.000 1.324 218 M CB -0.484 32.072 32.600 -0.073 0.000 1.169 218 M HN 0.508 nan 8.290 nan 0.000 0.494 219 G N 3.630 112.344 108.800 -0.143 0.000 2.795 219 G HA2 0.452 4.412 3.960 0.000 0.000 0.127 219 G HA3 0.452 4.412 3.960 0.000 0.000 0.127 219 G C -3.473 171.380 174.900 -0.078 0.000 1.203 219 G CA -0.496 44.577 45.100 -0.046 0.000 1.145 219 G HN 0.362 nan 8.290 nan 0.000 0.580 220 P HA 0.476 nan 4.420 nan 0.000 0.281 220 P C -0.923 176.418 177.300 0.067 0.000 1.281 220 P CA -0.327 62.900 63.100 0.211 0.000 0.811 220 P CB 1.719 33.552 31.700 0.222 0.000 1.154 221 S N 0.460 116.216 115.700 0.094 0.000 2.718 221 S HA 0.462 4.932 4.470 0.000 0.000 0.294 221 S C -1.266 173.416 174.600 0.137 0.000 1.157 221 S CA -0.546 57.688 58.200 0.058 0.000 1.121 221 S CB -0.294 62.911 63.200 0.009 0.000 1.015 221 S HN 0.120 nan 8.310 nan 0.000 0.479 222 V N 6.484 126.500 119.914 0.170 0.000 2.409 222 V HA 0.475 4.595 4.120 0.000 0.000 0.290 222 V C 0.367 176.672 176.094 0.352 0.000 1.017 222 V CA -0.806 61.668 62.300 0.290 0.000 0.841 222 V CB 1.381 33.334 31.823 0.218 0.000 1.003 222 V HN 0.891 nan 8.190 nan 0.000 0.426 223 R N 4.843 125.567 120.500 0.373 0.000 2.734 223 R HA 0.499 4.839 4.340 0.000 0.000 0.266 223 R C -0.374 176.002 176.300 0.126 0.000 1.044 223 R CA 0.108 56.338 56.100 0.216 0.000 1.128 223 R CB 0.597 30.917 30.300 0.033 0.000 1.010 223 R HN 0.786 nan 8.270 nan 0.000 0.461 224 I N -0.466 120.081 120.570 -0.038 0.000 2.969 224 I HA 0.415 4.585 4.170 0.000 0.000 0.307 224 I C -1.106 174.948 176.117 -0.105 0.000 1.149 224 I CA -1.220 60.092 61.300 0.020 0.000 1.008 224 I CB 2.364 40.392 38.000 0.047 0.000 1.232 224 I HN 0.494 nan 8.210 nan 0.000 0.435 225 N N 4.381 123.048 118.700 -0.054 0.000 3.044 225 N HA 0.404 5.144 4.740 0.000 0.000 0.254 225 N C -2.106 173.363 175.510 -0.069 0.000 1.253 225 N CA -2.189 50.794 53.050 -0.111 0.000 0.944 225 N CB 0.770 39.221 38.487 -0.061 0.000 1.217 225 N HN 0.426 nan 8.380 nan 0.000 0.498 226 P HA -0.086 nan 4.420 nan 0.000 0.274 226 P C 0.101 177.440 177.300 0.065 0.000 1.370 226 P CA 0.801 63.883 63.100 -0.031 0.000 0.760 226 P CB -0.189 31.466 31.700 -0.075 0.000 1.308 227 H N -1.679 117.384 119.070 -0.010 0.000 2.399 227 H HA 0.134 4.690 4.556 0.000 0.000 0.300 227 H C 1.006 176.338 175.328 0.007 0.000 1.048 227 H CA 0.162 56.209 56.048 -0.002 0.000 1.370 227 H CB 0.709 30.467 29.762 -0.006 0.000 1.428 227 H HN 0.162 nan 8.280 nan 0.000 0.534 228 S N 0.000 115.785 115.700 0.142 0.000 2.498 228 S HA 0.000 4.470 4.470 0.000 0.000 0.327 228 S CA 0.000 58.249 58.200 0.082 0.000 1.107 228 S CB 0.000 63.242 63.200 0.071 0.000 0.593 228 S HN 0.000 nan 8.310 nan 0.000 0.517