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 2ccl_1_A DATA FIRST_RESID 5 DATA SEQUENCE GVVVEIGKVT GSVGTTVEIP VYFRGVPSKG IANCDFVFRY DPNVLEIIGI DATA SEQUENCE DPGDIIVDPN PTKSFDTAIY PDRKIIVFLF AEDSGTGAYA ITKDGVFAKI DATA SEQUENCE RATVKSSAPG YITFDEVGGF ADNDLVEQKV SFIDGGVNVG NATPTKLEH 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.977 3.960 0.029 0.000 0.244 5 G C 0.000 174.756 174.900 -0.240 0.000 0.946 5 G CA 0.000 44.996 45.100 -0.174 0.000 0.502 6 V N 0.880 120.584 119.914 -0.350 0.000 2.583 6 V HA 0.519 4.656 4.120 0.029 0.000 0.287 6 V C 0.079 175.813 176.094 -0.600 0.000 1.051 6 V CA -0.335 61.671 62.300 -0.489 0.000 1.010 6 V CB 1.222 32.629 31.823 -0.694 0.000 0.988 6 V HN 0.505 nan 8.190 nan 0.000 0.478 7 V N 5.443 125.049 119.914 -0.513 0.000 2.409 7 V HA 0.399 4.536 4.120 0.029 0.000 0.291 7 V C -0.232 175.557 176.094 -0.510 0.000 1.020 7 V CA -0.551 61.454 62.300 -0.491 0.000 0.848 7 V CB 1.889 33.541 31.823 -0.284 0.000 0.990 7 V HN 0.608 nan 8.190 nan 0.000 0.430 8 V N 4.533 124.035 119.914 -0.688 0.000 2.347 8 V HA 0.437 4.575 4.120 0.029 0.000 0.280 8 V C -0.015 175.994 176.094 -0.141 0.000 1.021 8 V CA -0.487 61.546 62.300 -0.446 0.000 0.847 8 V CB 1.447 32.767 31.823 -0.840 0.000 0.990 8 V HN 0.959 nan 8.190 nan 0.000 0.444 9 E N 4.722 124.974 120.200 0.087 0.000 2.145 9 E HA 0.532 4.899 4.350 0.029 0.000 0.270 9 E C -0.987 175.762 176.600 0.248 0.000 0.906 9 E CA -0.739 55.745 56.400 0.140 0.000 0.761 9 E CB 1.382 31.159 29.700 0.128 0.000 1.116 9 E HN 0.659 nan 8.360 nan 0.000 0.408 10 I N 4.078 124.736 120.570 0.146 0.000 2.396 10 I HA 0.221 4.408 4.170 0.029 0.000 0.289 10 I C 1.095 177.321 176.117 0.182 0.000 1.056 10 I CA -0.213 61.166 61.300 0.132 0.000 1.365 10 I CB 1.116 39.098 38.000 -0.029 0.000 1.407 10 I HN 0.581 nan 8.210 nan 0.000 0.509 11 G N 5.700 114.638 108.800 0.229 0.000 2.664 11 G HA2 0.206 4.183 3.960 0.029 0.000 0.242 11 G HA3 0.206 4.183 3.960 0.029 0.000 0.242 11 G C -0.391 174.611 174.900 0.170 0.000 1.225 11 G CA -0.516 44.746 45.100 0.270 0.000 0.849 11 G HN 0.601 nan 8.290 nan 0.000 0.581 12 K N -0.153 120.339 120.400 0.152 0.000 2.358 12 K HA 0.511 4.848 4.320 0.029 0.000 0.260 12 K C -0.280 176.381 176.600 0.102 0.000 0.956 12 K CA -0.663 55.696 56.287 0.119 0.000 0.834 12 K CB 2.160 34.723 32.500 0.105 0.000 1.102 12 K HN 0.462 nan 8.250 nan 0.000 0.431 13 V N -1.068 118.898 119.914 0.088 0.000 3.141 13 V HA 0.717 4.854 4.120 0.029 0.000 0.312 13 V C -0.360 175.765 176.094 0.052 0.000 1.157 13 V CA -0.781 61.560 62.300 0.068 0.000 1.041 13 V CB 1.811 33.672 31.823 0.063 0.000 1.071 13 V HN 0.841 nan 8.190 nan 0.000 0.441 14 T N -1.566 113.012 114.554 0.041 0.000 2.916 14 T HA 0.966 5.333 4.350 0.029 0.000 0.292 14 T C -0.075 174.639 174.700 0.023 0.000 1.055 14 T CA -0.308 61.810 62.100 0.029 0.000 1.009 14 T CB 1.515 70.399 68.868 0.027 0.000 1.118 14 T HN 2.252 nan 8.240 nan 0.000 0.497 15 G N 0.402 109.212 108.800 0.016 0.000 2.498 15 G HA2 0.488 4.465 3.960 0.029 0.000 0.301 15 G HA3 0.488 4.465 3.960 0.029 0.000 0.301 15 G C -0.915 173.990 174.900 0.009 0.000 1.577 15 G CA -0.889 44.219 45.100 0.013 0.000 0.868 15 G HN 0.796 nan 8.290 nan 0.000 0.599 16 S N -0.463 115.242 115.700 0.008 0.000 2.593 16 S HA 0.403 4.890 4.470 0.029 0.000 0.269 16 S C 0.987 175.590 174.600 0.006 0.000 1.334 16 S CA -0.548 57.655 58.200 0.006 0.000 1.015 16 S CB 1.489 64.692 63.200 0.006 0.000 0.912 16 S HN 0.764 nan 8.310 nan 0.000 0.541 17 V N 2.360 122.277 119.914 0.004 0.000 2.644 17 V HA 0.308 4.446 4.120 0.029 0.000 0.305 17 V C 1.524 177.622 176.094 0.006 0.000 1.053 17 V CA 1.627 63.930 62.300 0.005 0.000 1.186 17 V CB -0.238 31.587 31.823 0.003 0.000 0.895 17 V HN 1.277 nan 8.190 nan 0.000 0.490 18 G N 3.512 112.316 108.800 0.007 0.000 2.213 18 G HA2 -0.229 3.748 3.960 0.029 0.000 0.236 18 G HA3 -0.229 3.748 3.960 0.029 0.000 0.236 18 G C 0.346 175.250 174.900 0.007 0.000 0.991 18 G CA 0.285 45.389 45.100 0.007 0.000 0.629 18 G HN 1.197 nan 8.290 nan 0.000 0.517 19 T N -0.852 113.706 114.554 0.007 0.000 2.902 19 T HA 0.643 5.010 4.350 0.029 0.000 0.280 19 T C 0.141 174.845 174.700 0.007 0.000 0.992 19 T CA 0.471 62.575 62.100 0.007 0.000 1.015 19 T CB 1.984 70.856 68.868 0.007 0.000 1.044 19 T HN 0.363 nan 8.240 nan 0.000 0.520 20 T N 1.920 116.477 114.554 0.006 0.000 2.837 20 T HA 0.594 4.961 4.350 0.029 0.000 0.285 20 T C 0.193 174.897 174.700 0.008 0.000 0.984 20 T CA -0.700 61.404 62.100 0.005 0.000 1.049 20 T CB 0.962 69.831 68.868 0.000 0.000 0.947 20 T HN 0.903 nan 8.240 nan 0.000 0.472 21 V N 0.335 120.256 119.914 0.011 0.000 2.960 21 V HA 0.694 4.832 4.120 0.029 0.000 0.315 21 V C -0.619 175.485 176.094 0.016 0.000 1.087 21 V CA -1.097 61.212 62.300 0.016 0.000 0.982 21 V CB 2.130 33.967 31.823 0.024 0.000 1.039 21 V HN 0.811 nan 8.190 nan 0.000 0.437 22 E N 2.024 122.235 120.200 0.019 0.000 2.145 22 E HA 0.543 4.911 4.350 0.029 0.000 0.270 22 E C -1.544 175.074 176.600 0.030 0.000 0.906 22 E CA -0.568 55.842 56.400 0.017 0.000 0.761 22 E CB 2.155 31.857 29.700 0.002 0.000 1.116 22 E HN 0.671 nan 8.360 nan 0.000 0.408 23 I N 5.786 126.383 120.570 0.045 0.000 2.330 23 I HA 0.209 4.397 4.170 0.029 0.000 0.286 23 I C -2.188 173.955 176.117 0.043 0.000 1.025 23 I CA -2.107 59.232 61.300 0.066 0.000 1.197 23 I CB 0.742 38.805 38.000 0.105 0.000 1.358 23 I HN 0.184 nan 8.210 nan 0.000 0.467 24 P HA 0.200 nan 4.420 nan 0.000 0.278 24 P C -0.674 176.494 177.300 -0.220 0.000 1.238 24 P CA -0.295 62.672 63.100 -0.222 0.000 0.794 24 P CB 1.492 32.897 31.700 -0.492 0.000 0.955 25 V N 3.939 123.760 119.914 -0.155 0.000 2.334 25 V HA 0.254 4.392 4.120 0.029 0.000 0.281 25 V C -0.343 175.728 176.094 -0.039 0.000 1.016 25 V CA -0.492 61.842 62.300 0.056 0.000 0.832 25 V CB -0.076 31.943 31.823 0.326 0.000 0.999 25 V HN 0.389 nan 8.190 nan 0.000 0.439 26 Y N 4.312 124.728 120.300 0.193 0.000 2.310 26 Y HA 0.595 5.163 4.550 0.030 0.000 0.326 26 Y C -0.103 176.004 175.900 0.345 0.000 1.151 26 Y CA -0.566 57.639 58.100 0.174 0.000 1.195 26 Y CB 1.171 39.693 38.460 0.103 0.000 1.210 26 Y HN 0.442 nan 8.280 nan 0.000 0.483 27 F N 3.009 123.058 119.950 0.164 0.000 2.427 27 F HA 0.594 5.138 4.527 0.027 0.000 0.346 27 F C 0.162 175.971 175.800 0.015 0.000 1.120 27 F CA -1.504 56.514 58.000 0.030 0.000 1.033 27 F CB 1.368 40.386 39.000 0.031 0.000 1.126 27 F HN 0.412 nan 8.300 nan 0.000 0.462 28 R N -0.042 120.493 120.500 0.058 0.000 2.912 28 R HA 0.595 4.952 4.340 0.029 0.000 0.262 28 R C 0.322 176.564 176.300 -0.097 0.000 1.057 28 R CA -0.650 55.444 56.100 -0.010 0.000 0.981 28 R CB 1.785 32.059 30.300 -0.044 0.000 1.201 28 R HN 0.741 nan 8.270 nan 0.000 0.484 29 G N 0.449 109.206 108.800 -0.072 0.000 2.249 29 G HA2 -0.240 3.737 3.960 0.029 0.000 0.273 29 G HA3 -0.240 3.737 3.960 0.029 0.000 0.273 29 G C 0.073 174.925 174.900 -0.080 0.000 1.036 29 G CA 0.176 45.221 45.100 -0.091 0.000 0.824 29 G HN 0.312 nan 8.290 nan 0.000 0.504 30 V N 1.215 121.113 119.914 -0.026 0.000 2.644 30 V HA 0.157 4.294 4.120 0.029 0.000 0.305 30 V C -0.611 175.490 176.094 0.011 0.000 1.053 30 V CA -0.315 61.994 62.300 0.015 0.000 1.186 30 V CB 0.538 32.408 31.823 0.079 0.000 0.895 30 V HN 0.326 nan 8.190 nan 0.000 0.490 31 P HA 0.087 nan 4.420 nan 0.000 0.270 31 P C 0.850 178.169 177.300 0.031 0.000 1.223 31 P CA -0.069 63.042 63.100 0.018 0.000 0.785 31 P CB 0.416 32.137 31.700 0.035 0.000 0.923 32 S N 0.410 116.124 115.700 0.023 0.000 2.474 32 S HA -0.093 4.394 4.470 0.029 0.000 0.235 32 S C 0.890 175.512 174.600 0.036 0.000 0.997 32 S CA 0.929 59.144 58.200 0.026 0.000 0.949 32 S CB -0.559 62.651 63.200 0.016 0.000 0.766 32 S HN 0.423 nan 8.310 nan 0.000 0.517 33 K N 1.491 121.917 120.400 0.043 0.000 2.514 33 K HA 0.419 4.756 4.320 0.029 0.000 0.207 33 K C 0.837 177.482 176.600 0.075 0.000 1.035 33 K CA 0.141 56.459 56.287 0.052 0.000 1.113 33 K CB 0.481 33.008 32.500 0.044 0.000 0.846 33 K HN 0.474 nan 8.250 nan 0.000 0.491 34 G N 1.796 110.647 108.800 0.084 0.000 2.796 34 G HA2 -0.266 3.711 3.960 0.029 0.000 0.226 34 G HA3 -0.266 3.711 3.960 0.029 0.000 0.226 34 G C -0.550 174.437 174.900 0.145 0.000 1.381 34 G CA -0.881 44.290 45.100 0.118 0.000 0.867 34 G HN 0.207 nan 8.290 nan 0.000 0.552 35 I N 1.379 122.069 120.570 0.200 0.000 2.354 35 I HA 0.517 4.704 4.170 0.029 0.000 0.286 35 I C 1.304 177.650 176.117 0.381 0.000 1.007 35 I CA -0.055 61.396 61.300 0.252 0.000 1.167 35 I CB 1.340 39.491 38.000 0.251 0.000 1.320 35 I HN 0.864 nan 8.210 nan 0.000 0.458 36 A N 5.510 128.498 122.820 0.281 0.000 1.975 36 A HA 0.058 4.395 4.320 0.029 0.000 0.215 36 A C 0.550 178.247 177.584 0.189 0.000 1.170 36 A CA 1.072 53.249 52.037 0.232 0.000 0.656 36 A CB -0.353 18.714 19.000 0.112 0.000 0.821 36 A HN 0.875 nan 8.150 nan 0.000 0.449 37 N N -2.370 116.463 118.700 0.221 0.000 2.598 37 N HA 0.504 5.261 4.740 0.029 0.000 0.263 37 N C -0.952 174.598 175.510 0.067 0.000 1.254 37 N CA -0.095 53.050 53.050 0.157 0.000 0.863 37 N CB 1.270 39.769 38.487 0.019 0.000 1.586 37 N HN 0.492 nan 8.380 nan 0.000 0.491 38 C N -0.401 118.914 119.300 0.026 0.000 3.090 38 C HA 0.850 5.327 4.460 0.029 0.000 0.347 38 C C -2.130 172.814 174.990 -0.076 0.000 1.147 38 C CA -0.906 57.912 59.018 -0.333 0.000 1.305 38 C CB 1.348 28.366 27.740 -1.204 0.000 1.692 38 C HN 0.888 nan 8.230 nan 0.000 0.506 39 D N 1.547 121.962 120.400 0.025 0.000 2.863 39 D HA 0.756 5.414 4.640 0.029 0.000 0.245 39 D C -0.835 175.637 176.300 0.286 0.000 1.211 39 D CA -0.022 54.006 54.000 0.046 0.000 0.888 39 D CB 1.930 42.756 40.800 0.044 0.000 1.483 39 D HN 0.841 nan 8.370 nan 0.000 0.533 40 F N -1.091 118.997 119.950 0.229 0.000 2.686 40 F HA 0.718 5.266 4.527 0.035 0.000 0.311 40 F C -1.885 174.030 175.800 0.192 0.000 1.128 40 F CA -1.185 56.967 58.000 0.254 0.000 0.946 40 F CB 1.435 40.674 39.000 0.399 0.000 1.336 40 F HN 0.117 nan 8.300 nan 0.000 0.457 41 V N 2.295 122.434 119.914 0.375 0.000 2.588 41 V HA 0.531 4.668 4.120 0.029 0.000 0.304 41 V C -1.117 175.247 176.094 0.451 0.000 1.042 41 V CA -0.540 61.925 62.300 0.276 0.000 0.877 41 V CB 1.579 33.495 31.823 0.155 0.000 0.996 41 V HN 0.613 nan 8.190 nan 0.000 0.425 42 F N 2.923 123.134 119.950 0.435 0.000 2.470 42 F HA 0.681 5.227 4.527 0.032 0.000 0.329 42 F C 0.606 176.578 175.800 0.287 0.000 1.072 42 F CA -1.380 56.836 58.000 0.360 0.000 0.989 42 F CB 1.562 40.860 39.000 0.497 0.000 1.193 42 F HN 0.280 nan 8.300 nan 0.000 0.481 43 R N 1.101 121.853 120.500 0.421 0.000 2.668 43 R HA 0.606 4.963 4.340 0.029 0.000 0.279 43 R C -1.471 175.067 176.300 0.398 0.000 0.976 43 R CA -0.823 55.467 56.100 0.316 0.000 0.978 43 R CB 2.247 32.636 30.300 0.149 0.000 1.133 43 R HN 0.785 nan 8.270 nan 0.000 0.484 44 Y N -1.923 118.469 120.300 0.155 0.000 2.638 44 Y HA 0.363 4.927 4.550 0.023 0.000 0.335 44 Y C -1.573 174.386 175.900 0.097 0.000 1.155 44 Y CA -1.372 56.809 58.100 0.135 0.000 1.046 44 Y CB 1.589 40.138 38.460 0.148 0.000 1.303 44 Y HN 0.342 nan 8.280 nan 0.000 0.460 45 D N 3.684 124.099 120.400 0.024 0.000 2.373 45 D HA 0.322 4.979 4.640 0.029 0.000 0.227 45 D C -1.944 174.331 176.300 -0.042 0.000 1.091 45 D CA -2.622 51.322 54.000 -0.094 0.000 0.840 45 D CB 1.977 42.777 40.800 0.001 0.000 1.060 45 D HN 0.447 nan 8.370 nan 0.000 0.502 46 P HA -0.063 nan 4.420 nan 0.000 0.230 46 P C 0.735 178.065 177.300 0.049 0.000 1.158 46 P CA 0.370 63.477 63.100 0.013 0.000 0.769 46 P CB 0.601 32.254 31.700 -0.079 0.000 0.807 47 N N -0.282 118.424 118.700 0.009 0.000 2.309 47 N HA -0.056 4.702 4.740 0.029 0.000 0.182 47 N C 1.640 177.167 175.510 0.028 0.000 1.018 47 N CA 0.898 53.957 53.050 0.015 0.000 0.876 47 N CB -0.450 38.037 38.487 -0.001 0.000 0.972 47 N HN 0.121 nan 8.380 nan 0.000 0.434 48 V N -0.054 119.886 119.914 0.043 0.000 2.922 48 V HA 0.196 4.334 4.120 0.029 0.000 0.242 48 V C 0.746 176.881 176.094 0.068 0.000 1.094 48 V CA 0.581 62.904 62.300 0.038 0.000 1.106 48 V CB 0.429 32.260 31.823 0.013 0.000 0.799 48 V HN 0.056 nan 8.190 nan 0.000 0.474 49 L N 1.077 122.382 121.223 0.137 0.000 2.376 49 L HA 0.508 4.865 4.340 0.029 0.000 0.275 49 L C -0.417 176.569 176.870 0.194 0.000 0.987 49 L CA -0.130 54.800 54.840 0.151 0.000 0.828 49 L CB 2.356 44.518 42.059 0.171 0.000 1.249 49 L HN 0.158 nan 8.230 nan 0.000 0.409 50 E N 4.806 125.069 120.200 0.105 0.000 2.014 50 E HA 0.321 4.688 4.350 0.029 0.000 0.275 50 E C -0.665 175.945 176.600 0.017 0.000 0.997 50 E CA -0.575 55.880 56.400 0.090 0.000 0.804 50 E CB 0.795 30.529 29.700 0.057 0.000 1.090 50 E HN 0.500 nan 8.360 nan 0.000 0.401 51 I N 7.304 127.847 120.570 -0.046 0.000 2.436 51 I HA 0.032 4.219 4.170 0.029 0.000 0.289 51 I C 1.401 177.468 176.117 -0.084 0.000 1.083 51 I CA 0.105 61.318 61.300 -0.146 0.000 1.372 51 I CB 0.512 38.284 38.000 -0.380 0.000 1.408 51 I HN 0.677 nan 8.210 nan 0.000 0.516 52 I N 2.739 123.272 120.570 -0.062 0.000 3.462 52 I HA 0.507 4.695 4.170 0.029 0.000 0.290 52 I C 0.805 176.887 176.117 -0.058 0.000 1.236 52 I CA 0.030 61.302 61.300 -0.047 0.000 1.418 52 I CB 0.377 38.360 38.000 -0.028 0.000 1.102 52 I HN 0.567 nan 8.210 nan 0.000 0.441 53 G N 1.422 110.182 108.800 -0.066 0.000 2.489 53 G HA2 0.575 4.552 3.960 0.029 0.000 0.291 53 G HA3 0.575 4.552 3.960 0.029 0.000 0.291 53 G C -1.759 173.110 174.900 -0.053 0.000 1.487 53 G CA -0.694 44.367 45.100 -0.065 0.000 0.795 53 G HN 0.105 nan 8.290 nan 0.000 0.513 54 I N 1.351 121.895 120.570 -0.043 0.000 2.478 54 I HA 0.323 4.510 4.170 0.029 0.000 0.287 54 I C -1.227 174.921 176.117 0.052 0.000 1.042 54 I CA -0.825 60.483 61.300 0.015 0.000 1.067 54 I CB 2.250 40.241 38.000 -0.015 0.000 1.233 54 I HN 0.233 nan 8.210 nan 0.000 0.431 55 D N 7.723 128.122 120.400 -0.001 0.000 2.181 55 D HA 0.362 5.019 4.640 0.029 0.000 0.248 55 D C -2.452 173.662 176.300 -0.311 0.000 1.020 55 D CA -1.337 52.602 54.000 -0.102 0.000 0.891 55 D CB 1.643 42.375 40.800 -0.115 0.000 1.187 55 D HN 0.183 nan 8.370 nan 0.000 0.443 56 P HA 0.141 nan 4.420 nan 0.000 0.271 56 P C 0.223 177.123 177.300 -0.667 0.000 1.216 56 P CA -0.276 62.081 63.100 -1.238 0.000 0.776 56 P CB 0.779 31.721 31.700 -1.263 0.000 0.881 57 G N 2.101 110.512 108.800 -0.648 0.000 2.616 57 G HA2 0.121 4.098 3.960 0.029 0.000 0.268 57 G HA3 0.121 4.098 3.960 0.029 0.000 0.268 57 G C 0.666 175.385 174.900 -0.301 0.000 1.213 57 G CA -0.423 44.450 45.100 -0.379 0.000 0.926 57 G HN 0.528 nan 8.290 nan 0.000 0.523 58 D N -1.106 119.181 120.400 -0.188 0.000 2.363 58 D HA -0.150 4.508 4.640 0.029 0.000 0.220 58 D C 2.034 178.272 176.300 -0.102 0.000 0.994 58 D CA 0.434 54.355 54.000 -0.131 0.000 0.890 58 D CB -0.287 40.463 40.800 -0.082 0.000 0.906 58 D HN 0.515 nan 8.370 nan 0.000 0.530 59 I N -2.345 118.157 120.570 -0.114 0.000 3.564 59 I HA 0.084 4.271 4.170 0.029 0.000 0.294 59 I C -0.021 176.043 176.117 -0.087 0.000 1.289 59 I CA -0.167 61.093 61.300 -0.067 0.000 1.325 59 I CB -0.146 37.836 38.000 -0.031 0.000 1.039 59 I HN -0.250 nan 8.210 nan 0.000 0.474 60 I N 3.723 124.199 120.570 -0.156 0.000 2.308 60 I HA 0.047 4.235 4.170 0.029 0.000 0.293 60 I C 1.284 177.361 176.117 -0.066 0.000 1.078 60 I CA -0.166 61.068 61.300 -0.110 0.000 1.292 60 I CB 1.162 39.016 38.000 -0.243 0.000 1.423 60 I HN 0.139 nan 8.210 nan 0.000 0.493 61 V N 1.484 121.402 119.914 0.006 0.000 3.590 61 V HA 0.179 4.316 4.120 0.029 0.000 0.265 61 V C 0.848 176.824 176.094 -0.195 0.000 1.239 61 V CA -0.106 62.173 62.300 -0.034 0.000 1.117 61 V CB -0.130 31.728 31.823 0.059 0.000 0.818 61 V HN 0.606 nan 8.190 nan 0.000 0.451 62 D N 3.442 123.645 120.400 -0.329 0.000 2.502 62 D HA 0.063 4.720 4.640 0.029 0.000 0.249 62 D C -0.965 175.071 176.300 -0.440 0.000 1.188 62 D CA -1.430 52.094 54.000 -0.793 0.000 0.890 62 D CB 1.739 42.247 40.800 -0.486 0.000 1.140 62 D HN 0.256 nan 8.370 nan 0.000 0.505 63 P HA -0.127 nan 4.420 nan 0.000 0.223 63 P C -0.614 176.604 177.300 -0.137 0.000 1.144 63 P CA 0.787 63.773 63.100 -0.190 0.000 0.783 63 P CB 0.173 31.803 31.700 -0.116 0.000 0.771 64 N N 0.290 118.899 118.700 -0.151 0.000 2.800 64 N HA 0.200 4.957 4.740 0.029 0.000 0.240 64 N C -2.207 173.255 175.510 -0.080 0.000 1.096 64 N CA -1.702 51.296 53.050 -0.086 0.000 0.877 64 N CB 1.127 39.588 38.487 -0.044 0.000 1.138 64 N HN -0.051 nan 8.380 nan 0.000 0.509 65 P HA -0.207 nan 4.420 nan 0.000 0.217 65 P C 1.471 178.805 177.300 0.057 0.000 1.148 65 P CA 1.330 64.407 63.100 -0.039 0.000 0.828 65 P CB 0.102 31.744 31.700 -0.096 0.000 0.783 66 T N -3.673 110.905 114.554 0.041 0.000 3.007 66 T HA -0.034 4.334 4.350 0.029 0.000 0.270 66 T C 1.642 176.369 174.700 0.045 0.000 1.107 66 T CA 0.741 62.880 62.100 0.065 0.000 1.118 66 T CB -0.551 68.334 68.868 0.029 0.000 0.889 66 T HN 0.028 nan 8.240 nan 0.000 0.506 67 K N 1.154 121.571 120.400 0.030 0.000 2.155 67 K HA 0.141 4.479 4.320 0.029 0.000 0.203 67 K C 2.257 178.870 176.600 0.022 0.000 1.052 67 K CA 0.965 57.266 56.287 0.024 0.000 0.948 67 K CB -0.135 32.384 32.500 0.031 0.000 0.728 67 K HN 0.398 nan 8.250 nan 0.000 0.448 68 S N -0.523 115.208 115.700 0.052 0.000 2.514 68 S HA 0.132 4.619 4.470 0.029 0.000 0.223 68 S C 0.010 174.683 174.600 0.121 0.000 1.046 68 S CA -0.409 57.797 58.200 0.010 0.000 0.914 68 S CB 0.311 63.548 63.200 0.062 0.000 0.807 68 S HN 0.205 nan 8.310 nan 0.000 0.497 69 F N 2.099 122.079 119.950 0.050 0.000 2.518 69 F HA 0.618 5.165 4.527 0.034 0.000 0.323 69 F C -1.255 174.544 175.800 -0.001 0.000 1.129 69 F CA -0.702 57.353 58.000 0.093 0.000 0.920 69 F CB 1.400 40.442 39.000 0.071 0.000 1.160 69 F HN -0.139 nan 8.300 nan 0.000 0.440 70 D N 2.753 122.863 120.400 -0.484 0.000 2.661 70 D HA 0.506 5.163 4.640 0.029 0.000 0.228 70 D C -1.244 174.697 176.300 -0.598 0.000 1.210 70 D CA -0.024 53.745 54.000 -0.386 0.000 0.826 70 D CB 2.631 43.315 40.800 -0.192 0.000 1.542 70 D HN 0.644 nan 8.370 nan 0.000 0.447 71 T N -1.250 113.039 114.554 -0.442 0.000 2.865 71 T HA 0.923 5.290 4.350 0.029 0.000 0.294 71 T C -1.015 173.468 174.700 -0.361 0.000 1.119 71 T CA -0.864 60.941 62.100 -0.491 0.000 1.007 71 T CB 1.698 70.223 68.868 -0.571 0.000 1.225 71 T HN 0.496 nan 8.240 nan 0.000 0.515 72 A N 1.014 123.597 122.820 -0.396 0.000 2.455 72 A HA 0.776 5.114 4.320 0.029 0.000 0.300 72 A C -1.099 176.166 177.584 -0.531 0.000 1.040 72 A CA -0.930 50.846 52.037 -0.436 0.000 0.697 72 A CB 0.999 19.777 19.000 -0.369 0.000 1.265 72 A HN 0.881 nan 8.150 nan 0.000 0.407 73 I N 1.732 121.951 120.570 -0.584 0.000 2.378 73 I HA 0.374 4.561 4.170 0.029 0.000 0.291 73 I C -1.422 174.400 176.117 -0.491 0.000 0.992 73 I CA -0.335 60.729 61.300 -0.392 0.000 1.154 73 I CB 1.415 39.280 38.000 -0.225 0.000 1.315 73 I HN 0.647 nan 8.210 nan 0.000 0.448 74 Y N 6.882 127.236 120.300 0.091 0.000 2.805 74 Y HA 0.309 4.849 4.550 -0.016 0.000 0.339 74 Y C -1.965 174.004 175.900 0.115 0.000 1.012 74 Y CA -1.868 56.279 58.100 0.079 0.000 1.262 74 Y CB 0.696 39.181 38.460 0.042 0.000 1.100 74 Y HN 0.448 nan 8.280 nan 0.000 0.559 75 P HA -0.141 nan 4.420 nan 0.000 0.215 75 P C 0.693 178.020 177.300 0.045 0.000 1.153 75 P CA 1.604 64.791 63.100 0.144 0.000 0.853 75 P CB 0.488 32.265 31.700 0.128 0.000 0.788 76 D N -1.027 119.417 120.400 0.074 0.000 2.144 76 D HA -0.120 4.538 4.640 0.029 0.000 0.199 76 D C 1.903 178.211 176.300 0.012 0.000 0.984 76 D CA 1.061 55.082 54.000 0.035 0.000 0.834 76 D CB -0.427 40.401 40.800 0.046 0.000 0.955 76 D HN 0.166 nan 8.370 nan 0.000 0.465 77 R N -0.050 120.478 120.500 0.046 0.000 2.280 77 R HA 0.157 4.514 4.340 0.029 0.000 0.195 77 R C 0.158 176.452 176.300 -0.009 0.000 0.935 77 R CA 0.082 56.185 56.100 0.005 0.000 1.033 77 R CB 0.285 30.567 30.300 -0.031 0.000 0.964 77 R HN 0.031 nan 8.270 nan 0.000 0.489 78 K N 0.686 121.059 120.400 -0.046 0.000 3.129 78 K HA -0.164 4.173 4.320 0.029 0.000 0.273 78 K C -0.393 176.182 176.600 -0.042 0.000 1.123 78 K CA 0.943 57.080 56.287 -0.249 0.000 0.800 78 K CB -1.864 30.493 32.500 -0.238 0.000 1.238 78 K HN 0.399 nan 8.250 nan 0.000 0.492 79 I N -2.251 118.460 120.570 0.235 0.000 2.934 79 I HA 0.724 4.911 4.170 0.029 0.000 0.306 79 I C -0.113 176.277 176.117 0.455 0.000 1.110 79 I CA -1.623 59.897 61.300 0.367 0.000 1.019 79 I CB 2.082 40.219 38.000 0.229 0.000 1.227 79 I HN 0.065 nan 8.210 nan 0.000 0.434 80 I N 1.935 122.712 120.570 0.344 0.000 2.608 80 I HA 0.810 4.997 4.170 0.029 0.000 0.295 80 I C -1.135 174.965 176.117 -0.027 0.000 1.049 80 I CA -1.058 60.289 61.300 0.077 0.000 1.063 80 I CB 2.015 39.977 38.000 -0.064 0.000 1.248 80 I HN 0.375 nan 8.210 nan 0.000 0.424 81 V N 4.899 124.671 119.914 -0.238 0.000 2.604 81 V HA 0.534 4.672 4.120 0.029 0.000 0.305 81 V C -0.828 174.935 176.094 -0.552 0.000 1.043 81 V CA -0.412 61.765 62.300 -0.205 0.000 0.888 81 V CB 1.686 33.506 31.823 -0.004 0.000 0.995 81 V HN 0.547 nan 8.190 nan 0.000 0.429 82 F N 4.488 124.181 119.950 -0.428 0.000 2.482 82 F HA 0.751 5.300 4.527 0.038 0.000 0.331 82 F C -0.390 175.135 175.800 -0.458 0.000 1.115 82 F CA -0.768 56.898 58.000 -0.557 0.000 0.955 82 F CB 1.888 40.372 39.000 -0.859 0.000 1.136 82 F HN 0.309 nan 8.300 nan 0.000 0.452 83 L N 5.236 126.320 121.223 -0.231 0.000 2.406 83 L HA 0.571 4.928 4.340 0.029 0.000 0.270 83 L C -1.926 174.934 176.870 -0.018 0.000 0.982 83 L CA -0.578 54.191 54.840 -0.117 0.000 0.843 83 L CB 1.064 43.047 42.059 -0.128 0.000 1.225 83 L HN 0.488 nan 8.230 nan 0.000 0.412 84 F N 5.236 125.196 119.950 0.016 0.000 2.482 84 F HA 0.848 5.392 4.527 0.028 0.000 0.331 84 F C -0.519 175.333 175.800 0.088 0.000 1.115 84 F CA -0.357 57.732 58.000 0.149 0.000 0.955 84 F CB 1.755 41.012 39.000 0.429 0.000 1.136 84 F HN 0.639 nan 8.300 nan 0.000 0.452 85 A N 5.054 127.457 122.820 -0.695 0.000 2.611 85 A HA 0.479 4.816 4.320 0.029 0.000 0.282 85 A C -1.106 176.080 177.584 -0.663 0.000 1.114 85 A CA -0.824 50.872 52.037 -0.567 0.000 0.800 85 A CB 0.231 19.095 19.000 -0.227 0.000 1.325 85 A HN 0.819 nan 8.150 nan 0.000 0.411 86 E N 1.244 120.992 120.200 -0.754 0.000 2.558 86 E HA 0.054 4.421 4.350 0.029 0.000 0.255 86 E C 0.098 176.648 176.600 -0.083 0.000 0.968 86 E CA 0.596 56.807 56.400 -0.315 0.000 0.939 86 E CB 0.670 30.375 29.700 0.008 0.000 0.921 86 E HN 0.465 nan 8.360 nan 0.000 0.477 87 D N 2.241 122.690 120.400 0.082 0.000 2.354 87 D HA -0.085 4.573 4.640 0.029 0.000 0.209 87 D C 1.497 177.835 176.300 0.062 0.000 1.015 87 D CA 1.018 55.069 54.000 0.085 0.000 0.867 87 D CB 0.073 40.948 40.800 0.124 0.000 0.933 87 D HN 0.515 nan 8.370 nan 0.000 0.520 88 S N -0.733 114.947 115.700 -0.032 0.000 2.383 88 S HA -0.040 4.447 4.470 0.029 0.000 0.229 88 S C 2.087 176.604 174.600 -0.139 0.000 1.030 88 S CA 1.579 59.615 58.200 -0.274 0.000 1.002 88 S CB -0.608 62.188 63.200 -0.673 0.000 0.829 88 S HN 0.417 nan 8.310 nan 0.000 0.467 89 G N 0.103 108.848 108.800 -0.092 0.000 2.199 89 G HA2 -0.301 3.676 3.960 0.029 0.000 0.254 89 G HA3 -0.301 3.676 3.960 0.029 0.000 0.254 89 G C 0.905 175.770 174.900 -0.059 0.000 0.982 89 G CA 1.115 46.179 45.100 -0.060 0.000 0.632 89 G HN 1.473 nan 8.290 nan 0.000 0.529 90 T N -3.134 111.368 114.554 -0.087 0.000 3.003 90 T HA 0.499 4.866 4.350 0.029 0.000 0.261 90 T C 2.200 176.871 174.700 -0.048 0.000 1.003 90 T CA 1.651 63.710 62.100 -0.068 0.000 0.917 90 T CB 0.787 69.604 68.868 -0.086 0.000 1.084 90 T HN 2.163 nan 8.240 nan 0.000 0.522 91 G N 0.867 109.640 108.800 -0.046 0.000 2.176 91 G HA2 -0.175 3.802 3.960 0.029 0.000 0.232 91 G HA3 -0.175 3.802 3.960 0.029 0.000 0.232 91 G C 1.190 176.096 174.900 0.010 0.000 0.986 91 G CA 0.229 45.333 45.100 0.006 0.000 0.643 91 G HN 1.061 nan 8.290 nan 0.000 0.522 92 A N -0.442 122.324 122.820 -0.091 0.000 1.972 92 A HA 0.250 4.588 4.320 0.029 0.000 0.219 92 A C 1.694 179.327 177.584 0.081 0.000 1.169 92 A CA 2.072 54.048 52.037 -0.101 0.000 0.635 92 A CB -0.357 18.463 19.000 -0.301 0.000 0.810 92 A HN 0.747 nan 8.150 nan 0.000 0.446 93 Y N -0.552 119.806 120.300 0.096 0.000 2.524 93 Y HA 0.572 5.139 4.550 0.028 0.000 0.266 93 Y C 1.323 177.386 175.900 0.271 0.000 1.180 93 Y CA -1.079 57.110 58.100 0.147 0.000 1.244 93 Y CB -1.289 37.241 38.460 0.117 0.000 1.125 93 Y HN 0.299 nan 8.280 nan 0.000 0.524 94 A N 0.597 123.635 122.820 0.364 0.000 2.448 94 A HA 0.271 4.608 4.320 0.029 0.000 0.239 94 A C 0.292 178.082 177.584 0.344 0.000 1.080 94 A CA -0.300 51.977 52.037 0.400 0.000 0.779 94 A CB -0.104 19.047 19.000 0.252 0.000 1.026 94 A HN 0.315 nan 8.150 nan 0.000 0.499 95 I N 1.221 121.968 120.570 0.295 0.000 2.452 95 I HA 0.132 4.319 4.170 0.029 0.000 0.287 95 I C 1.368 177.577 176.117 0.153 0.000 1.079 95 I CA 0.579 61.969 61.300 0.150 0.000 1.387 95 I CB 1.117 39.160 38.000 0.071 0.000 1.404 95 I HN 0.871 nan 8.210 nan 0.000 0.522 96 T N 1.700 116.327 114.554 0.122 0.000 2.975 96 T HA 0.188 4.555 4.350 0.029 0.000 0.257 96 T C 0.309 175.059 174.700 0.084 0.000 1.003 96 T CA -0.349 61.812 62.100 0.102 0.000 0.932 96 T CB 0.150 69.074 68.868 0.093 0.000 1.087 96 T HN 0.605 nan 8.240 nan 0.000 0.512 97 K N 0.714 121.166 120.400 0.086 0.000 2.443 97 K HA 0.628 4.965 4.320 0.029 0.000 0.251 97 K C -1.750 174.909 176.600 0.099 0.000 0.972 97 K CA -0.911 55.421 56.287 0.076 0.000 0.833 97 K CB 1.409 33.944 32.500 0.058 0.000 1.317 97 K HN -0.245 nan 8.250 nan 0.000 0.441 98 D N 0.082 120.537 120.400 0.092 0.000 2.400 98 D HA 0.461 5.118 4.640 0.029 0.000 0.238 98 D C 0.566 176.939 176.300 0.122 0.000 1.157 98 D CA 1.130 55.202 54.000 0.120 0.000 0.889 98 D CB 1.166 42.015 40.800 0.082 0.000 1.199 98 D HN 0.868 nan 8.370 nan 0.000 0.436 99 G N -0.992 107.909 108.800 0.170 0.000 2.356 99 G HA2 0.111 4.088 3.960 0.029 0.000 0.266 99 G HA3 0.111 4.088 3.960 0.029 0.000 0.266 99 G C -1.423 173.568 174.900 0.153 0.000 1.312 99 G CA -0.750 44.447 45.100 0.162 0.000 0.922 99 G HN 0.393 nan 8.290 nan 0.000 0.480 100 V N 1.645 121.584 119.914 0.042 0.000 2.427 100 V HA 0.358 4.495 4.120 0.029 0.000 0.268 100 V C 1.195 177.189 176.094 -0.166 0.000 1.046 100 V CA 0.346 62.579 62.300 -0.111 0.000 0.970 100 V CB 0.847 32.565 31.823 -0.174 0.000 1.001 100 V HN 0.710 nan 8.190 nan 0.000 0.476 101 F N 4.756 124.449 119.950 -0.428 0.000 2.219 101 F HA 0.514 5.057 4.527 0.027 0.000 0.294 101 F C 0.942 176.546 175.800 -0.326 0.000 1.086 101 F CA 0.748 58.396 58.000 -0.587 0.000 1.330 101 F CB 0.271 38.529 39.000 -1.237 0.000 1.047 101 F HN 0.522 nan 8.300 nan 0.000 0.495 102 A N 0.073 122.730 122.820 -0.273 0.000 2.606 102 A HA 0.631 4.968 4.320 0.029 0.000 0.293 102 A C -1.273 176.279 177.584 -0.054 0.000 1.082 102 A CA -0.911 51.009 52.037 -0.195 0.000 0.685 102 A CB 1.108 20.205 19.000 0.162 0.000 1.284 102 A HN 0.135 nan 8.150 nan 0.000 0.408 103 K N 1.330 121.709 120.400 -0.035 0.000 2.450 103 K HA 0.548 4.885 4.320 0.029 0.000 0.257 103 K C -1.342 175.293 176.600 0.058 0.000 0.953 103 K CA -0.169 56.113 56.287 -0.008 0.000 0.844 103 K CB 1.841 34.304 32.500 -0.063 0.000 1.103 103 K HN 0.583 nan 8.250 nan 0.000 0.429 104 I N 2.946 123.581 120.570 0.108 0.000 2.352 104 I HA 0.233 4.421 4.170 0.029 0.000 0.290 104 I C 0.314 176.454 176.117 0.037 0.000 1.036 104 I CA -0.419 60.942 61.300 0.102 0.000 1.336 104 I CB 0.718 38.822 38.000 0.173 0.000 1.407 104 I HN 0.339 nan 8.210 nan 0.000 0.497 105 R N 5.417 125.919 120.500 0.003 0.000 2.229 105 R HA 0.747 5.105 4.340 0.029 0.000 0.328 105 R C -0.965 175.321 176.300 -0.023 0.000 1.009 105 R CA -0.299 55.795 56.100 -0.010 0.000 0.864 105 R CB 1.066 31.355 30.300 -0.018 0.000 1.085 105 R HN 0.800 nan 8.270 nan 0.000 0.453 106 A N 2.988 125.801 122.820 -0.011 0.000 2.455 106 A HA 0.418 4.755 4.320 0.029 0.000 0.300 106 A C -0.867 176.718 177.584 0.002 0.000 1.040 106 A CA -0.700 51.328 52.037 -0.014 0.000 0.697 106 A CB 1.861 20.853 19.000 -0.013 0.000 1.265 106 A HN 0.635 nan 8.150 nan 0.000 0.407 107 T N 1.880 116.438 114.554 0.006 0.000 2.817 107 T HA 0.416 4.783 4.350 0.029 0.000 0.293 107 T C 0.212 174.925 174.700 0.022 0.000 0.964 107 T CA -0.186 61.922 62.100 0.013 0.000 1.085 107 T CB 0.888 69.763 68.868 0.011 0.000 0.921 107 T HN 0.483 nan 8.240 nan 0.000 0.502 108 V N 5.099 125.023 119.914 0.018 0.000 2.439 108 V HA 0.134 4.271 4.120 0.029 0.000 0.271 108 V C 1.181 177.286 176.094 0.018 0.000 1.040 108 V CA 0.104 62.416 62.300 0.019 0.000 1.002 108 V CB 0.610 32.440 31.823 0.012 0.000 1.000 108 V HN 0.855 nan 8.190 nan 0.000 0.477 109 K N 2.496 122.910 120.400 0.023 0.000 2.308 109 K HA 0.162 4.499 4.320 0.029 0.000 0.197 109 K C 0.723 177.330 176.600 0.012 0.000 1.049 109 K CA 0.556 56.856 56.287 0.021 0.000 0.991 109 K CB 0.628 33.147 32.500 0.031 0.000 0.836 109 K HN 0.762 nan 8.250 nan 0.000 0.500 110 S N -0.997 114.707 115.700 0.007 0.000 2.607 110 S HA 0.142 4.630 4.470 0.029 0.000 0.273 110 S C 0.543 175.136 174.600 -0.011 0.000 1.148 110 S CA -0.522 57.677 58.200 -0.002 0.000 0.833 110 S CB 1.581 64.778 63.200 -0.004 0.000 1.130 110 S HN 0.048 nan 8.310 nan 0.000 0.470 111 S N 0.873 116.565 115.700 -0.013 0.000 2.561 111 S HA 0.351 4.839 4.470 0.029 0.000 0.225 111 S C 1.011 175.591 174.600 -0.034 0.000 0.977 111 S CA 0.142 58.331 58.200 -0.018 0.000 0.926 111 S CB -0.834 62.360 63.200 -0.011 0.000 0.769 111 S HN 1.368 nan 8.310 nan 0.000 0.533 112 A N 2.909 125.705 122.820 -0.040 0.000 2.466 112 A HA 0.501 4.838 4.320 0.029 0.000 0.238 112 A C -2.374 175.134 177.584 -0.126 0.000 1.074 112 A CA -1.299 50.699 52.037 -0.065 0.000 0.774 112 A CB -0.554 18.416 19.000 -0.051 0.000 1.015 112 A HN 0.295 nan 8.150 nan 0.000 0.498 113 P HA 0.172 nan 4.420 nan 0.000 0.265 113 P C 0.244 177.263 177.300 -0.469 0.000 1.193 113 P CA 0.622 63.456 63.100 -0.444 0.000 0.765 113 P CB 0.555 31.771 31.700 -0.806 0.000 0.823 114 G N 2.844 111.433 108.800 -0.352 0.000 3.818 114 G HA2 0.280 4.257 3.960 0.029 0.000 0.338 114 G HA3 0.280 4.257 3.960 0.029 0.000 0.338 114 G C -0.788 174.071 174.900 -0.069 0.000 1.318 114 G CA -0.287 44.722 45.100 -0.151 0.000 1.242 114 G HN 0.405 nan 8.290 nan 0.000 0.493 115 Y N 0.991 121.342 120.300 0.084 0.000 2.442 115 Y HA 0.283 4.849 4.550 0.028 0.000 0.330 115 Y C 0.915 176.880 175.900 0.109 0.000 1.129 115 Y CA -0.431 57.715 58.100 0.077 0.000 1.365 115 Y CB 1.195 39.688 38.460 0.055 0.000 1.233 115 Y HN 0.205 nan 8.280 nan 0.000 0.529 116 I N 3.948 124.673 120.570 0.258 0.000 2.339 116 I HA 0.283 4.471 4.170 0.029 0.000 0.290 116 I C -0.401 175.742 176.117 0.043 0.000 0.994 116 I CA -0.482 60.933 61.300 0.190 0.000 1.191 116 I CB 1.418 39.524 38.000 0.178 0.000 1.343 116 I HN 0.605 nan 8.210 nan 0.000 0.458 117 T N 2.458 117.044 114.554 0.054 0.000 2.876 117 T HA 0.438 4.806 4.350 0.029 0.000 0.289 117 T C -0.492 174.202 174.700 -0.009 0.000 1.014 117 T CA -0.687 61.406 62.100 -0.012 0.000 0.986 117 T CB 1.720 70.615 68.868 0.045 0.000 1.021 117 T HN 0.262 nan 8.240 nan 0.000 0.458 118 F N 2.947 122.779 119.950 -0.198 0.000 2.590 118 F HA 0.271 4.815 4.527 0.030 0.000 0.389 118 F C 0.751 176.540 175.800 -0.019 0.000 1.049 118 F CA -0.336 57.584 58.000 -0.134 0.000 1.199 118 F CB 0.522 39.301 39.000 -0.368 0.000 1.058 118 F HN 0.812 nan 8.300 nan 0.000 0.556 119 D N 3.202 123.245 120.400 -0.596 0.000 2.840 119 D HA 0.106 4.763 4.640 0.029 0.000 0.277 119 D C -0.487 175.271 176.300 -0.903 0.000 1.066 119 D CA 0.628 54.287 54.000 -0.569 0.000 0.979 119 D CB 0.276 41.001 40.800 -0.125 0.000 1.157 119 D HN 0.690 nan 8.370 nan 0.000 0.466 120 E N -0.395 119.429 120.200 -0.627 0.000 2.366 120 E HA 0.501 4.868 4.350 0.029 0.000 0.278 120 E C -1.961 174.757 176.600 0.198 0.000 0.923 120 E CA -0.811 55.433 56.400 -0.260 0.000 0.761 120 E CB 2.795 32.457 29.700 -0.064 0.000 1.231 120 E HN -0.100 nan 8.360 nan 0.000 0.443 121 V N 3.206 123.365 119.914 0.410 0.000 2.656 121 V HA 0.737 4.875 4.120 0.029 0.000 0.307 121 V C 0.275 176.587 176.094 0.365 0.000 1.051 121 V CA 0.280 62.902 62.300 0.537 0.000 0.893 121 V CB 1.534 33.767 31.823 0.682 0.000 0.999 121 V HN 0.819 nan 8.190 nan 0.000 0.426 122 G N 4.540 113.545 108.800 0.341 0.000 2.542 122 G HA2 0.514 4.492 3.960 0.029 0.000 0.211 122 G HA3 0.514 4.492 3.960 0.029 0.000 0.211 122 G C 0.455 175.503 174.900 0.247 0.000 1.702 122 G CA 0.235 45.475 45.100 0.232 0.000 0.935 122 G HN 1.343 nan 8.290 nan 0.000 0.509 123 G N -1.248 107.690 108.800 0.230 0.000 2.542 123 G HA2 0.534 4.511 3.960 0.029 0.000 0.311 123 G HA3 0.534 4.511 3.960 0.029 0.000 0.311 123 G C -1.962 173.084 174.900 0.244 0.000 1.298 123 G CA -0.567 44.668 45.100 0.225 0.000 0.973 123 G HN 0.139 nan 8.290 nan 0.000 0.487 124 F N 1.644 121.650 119.950 0.093 0.000 2.434 124 F HA 0.655 5.200 4.527 0.030 0.000 0.355 124 F C 0.509 176.337 175.800 0.046 0.000 1.115 124 F CA -0.419 57.618 58.000 0.061 0.000 1.010 124 F CB 2.018 40.990 39.000 -0.046 0.000 1.234 124 F HN 0.661 nan 8.300 nan 0.000 0.439 125 A N 2.963 125.881 122.820 0.164 0.000 2.356 125 A HA 0.685 5.022 4.320 0.029 0.000 0.323 125 A C -0.808 176.852 177.584 0.127 0.000 1.119 125 A CA -0.762 51.352 52.037 0.128 0.000 0.790 125 A CB 0.904 19.960 19.000 0.093 0.000 1.273 125 A HN 0.622 nan 8.150 nan 0.000 0.452 126 D N 0.187 120.649 120.400 0.103 0.000 2.478 126 D HA 0.084 4.741 4.640 0.029 0.000 0.269 126 D C 0.404 176.755 176.300 0.085 0.000 1.232 126 D CA -0.568 53.491 54.000 0.098 0.000 1.059 126 D CB 0.283 41.128 40.800 0.074 0.000 1.104 126 D HN 0.276 nan 8.370 nan 0.000 0.566 127 N N -0.655 118.092 118.700 0.079 0.000 2.520 127 N HA -0.093 4.665 4.740 0.029 0.000 0.185 127 N C -0.023 175.513 175.510 0.043 0.000 1.068 127 N CA 0.633 53.720 53.050 0.062 0.000 0.911 127 N CB -0.107 38.415 38.487 0.059 0.000 0.961 127 N HN 0.401 nan 8.380 nan 0.000 0.446 128 D N 0.317 120.742 120.400 0.042 0.000 2.340 128 D HA 0.192 4.850 4.640 0.029 0.000 0.217 128 D C 0.878 177.198 176.300 0.033 0.000 1.081 128 D CA -0.123 53.896 54.000 0.032 0.000 0.842 128 D CB 0.191 41.007 40.800 0.028 0.000 0.934 128 D HN 0.076 nan 8.370 nan 0.000 0.511 129 L N -0.872 120.376 121.223 0.041 0.000 4.496 129 L HA -0.200 4.158 4.340 0.029 0.000 0.419 129 L C -0.336 176.561 176.870 0.045 0.000 1.139 129 L CA -0.018 54.847 54.840 0.043 0.000 0.975 129 L CB -2.064 40.015 42.059 0.032 0.000 2.099 129 L HN -0.073 nan 8.230 nan 0.000 0.818 130 V N 1.202 121.143 119.914 0.045 0.000 2.439 130 V HA 0.098 4.235 4.120 0.029 0.000 0.271 130 V C 1.108 177.236 176.094 0.055 0.000 1.040 130 V CA 0.014 62.339 62.300 0.042 0.000 1.002 130 V CB 1.157 33.000 31.823 0.033 0.000 1.000 130 V HN 0.155 nan 8.190 nan 0.000 0.477 131 E N 4.016 124.250 120.200 0.058 0.000 2.373 131 E HA 0.187 4.554 4.350 0.029 0.000 0.267 131 E C -0.337 176.297 176.600 0.056 0.000 1.032 131 E CA -0.361 56.085 56.400 0.076 0.000 0.889 131 E CB 0.664 30.412 29.700 0.080 0.000 0.984 131 E HN 0.563 nan 8.360 nan 0.000 0.425 132 Q N 1.912 121.753 119.800 0.068 0.000 2.226 132 Q HA 0.242 4.599 4.340 0.029 0.000 0.256 132 Q C -0.531 175.437 176.000 -0.053 0.000 0.962 132 Q CA -0.572 55.232 55.803 0.002 0.000 0.887 132 Q CB 1.606 30.339 28.738 -0.008 0.000 1.282 132 Q HN 0.327 nan 8.270 nan 0.000 0.449 133 K N 0.723 121.067 120.400 -0.094 0.000 2.412 133 K HA 0.280 4.617 4.320 0.029 0.000 0.281 133 K C -0.828 175.612 176.600 -0.268 0.000 1.027 133 K CA -0.085 56.121 56.287 -0.136 0.000 0.989 133 K CB 0.596 33.026 32.500 -0.116 0.000 0.935 133 K HN 0.343 nan 8.250 nan 0.000 0.475 134 V N 3.448 123.166 119.914 -0.327 0.000 2.760 134 V HA 0.533 4.671 4.120 0.029 0.000 0.309 134 V C -1.376 174.397 176.094 -0.535 0.000 1.077 134 V CA -0.305 61.633 62.300 -0.603 0.000 0.910 134 V CB 2.104 33.359 31.823 -0.946 0.000 1.008 134 V HN 0.958 nan 8.190 nan 0.000 0.424 135 S N 5.663 120.963 115.700 -0.667 0.000 2.570 135 S HA 0.855 5.343 4.470 0.029 0.000 0.286 135 S C -1.216 172.943 174.600 -0.734 0.000 1.099 135 S CA -0.602 57.292 58.200 -0.510 0.000 0.913 135 S CB 1.834 64.854 63.200 -0.300 0.000 1.085 135 S HN 0.539 nan 8.310 nan 0.000 0.480 136 F N 0.567 120.230 119.950 -0.479 0.000 2.508 136 F HA 0.638 5.183 4.527 0.029 0.000 0.325 136 F C -0.133 175.528 175.800 -0.231 0.000 1.090 136 F CA -1.038 56.720 58.000 -0.402 0.000 0.945 136 F CB 1.680 40.349 39.000 -0.553 0.000 1.156 136 F HN 0.479 nan 8.300 nan 0.000 0.463 137 I N 2.835 123.405 120.570 -0.001 0.000 2.382 137 I HA 0.259 4.446 4.170 0.029 0.000 0.286 137 I C -0.802 175.319 176.117 0.007 0.000 1.002 137 I CA -0.796 60.501 61.300 -0.006 0.000 1.135 137 I CB 1.169 39.152 38.000 -0.028 0.000 1.288 137 I HN 0.440 nan 8.210 nan 0.000 0.448 138 D N 4.262 124.659 120.400 -0.006 0.000 2.357 138 D HA 0.558 5.215 4.640 0.029 0.000 0.242 138 D C 0.446 176.745 176.300 -0.003 0.000 1.153 138 D CA 0.198 54.177 54.000 -0.034 0.000 0.918 138 D CB 1.738 42.512 40.800 -0.043 0.000 1.181 138 D HN 0.749 nan 8.370 nan 0.000 0.435 139 G N -1.690 107.126 108.800 0.027 0.000 2.894 139 G HA2 0.654 4.632 3.960 0.029 0.000 0.164 139 G HA3 0.654 4.632 3.960 0.029 0.000 0.164 139 G C -0.059 174.950 174.900 0.182 0.000 1.180 139 G CA 0.373 45.535 45.100 0.103 0.000 0.997 139 G HN 0.859 nan 8.290 nan 0.000 0.572 140 G N -2.069 106.829 108.800 0.164 0.000 2.255 140 G HA2 0.390 4.367 3.960 0.029 0.000 0.216 140 G HA3 0.390 4.367 3.960 0.029 0.000 0.216 140 G C -1.312 173.659 174.900 0.118 0.000 1.307 140 G CA 0.206 45.402 45.100 0.159 0.000 1.162 140 G HN 1.545 nan 8.290 nan 0.000 0.494 141 V N 1.485 121.441 119.914 0.069 0.000 2.555 141 V HA 0.597 4.734 4.120 0.029 0.000 0.302 141 V C 0.215 176.297 176.094 -0.020 0.000 1.038 141 V CA -0.233 62.084 62.300 0.029 0.000 0.887 141 V CB 1.424 33.259 31.823 0.020 0.000 0.991 141 V HN 1.025 nan 8.190 nan 0.000 0.434 142 N N 1.876 120.579 118.700 0.004 0.000 2.688 142 N HA -0.151 4.606 4.740 0.029 0.000 0.258 142 N C 1.044 176.540 175.510 -0.024 0.000 1.016 142 N CA 1.015 54.059 53.050 -0.010 0.000 0.747 142 N CB -0.601 37.868 38.487 -0.030 0.000 0.895 142 N HN 0.965 nan 8.380 nan 0.000 0.543 143 V N -3.114 116.834 119.914 0.058 0.000 2.759 143 V HA 0.042 4.179 4.120 0.029 0.000 0.256 143 V C 1.897 178.104 176.094 0.189 0.000 1.080 143 V CA 2.036 64.453 62.300 0.195 0.000 1.101 143 V CB -0.170 31.857 31.823 0.340 0.000 0.698 143 V HN 0.376 nan 8.190 nan 0.000 0.477 144 G N -0.015 108.845 108.800 0.099 0.000 3.126 144 G HA2 0.102 4.080 3.960 0.029 0.000 0.224 144 G HA3 0.102 4.080 3.960 0.029 0.000 0.224 144 G C 0.223 175.154 174.900 0.051 0.000 1.142 144 G CA -0.415 44.735 45.100 0.083 0.000 0.759 144 G HN 0.486 nan 8.290 nan 0.000 0.550 145 N N 1.844 120.559 118.700 0.024 0.000 2.438 145 N HA 0.502 5.259 4.740 0.029 0.000 0.267 145 N C 0.043 175.560 175.510 0.013 0.000 1.222 145 N CA 0.530 53.583 53.050 0.006 0.000 0.930 145 N CB 1.249 39.724 38.487 -0.020 0.000 1.083 145 N HN 0.373 nan 8.380 nan 0.000 0.476 146 A N 1.391 124.221 122.820 0.017 0.000 2.610 146 A HA 0.574 4.911 4.320 0.029 0.000 0.291 146 A C -0.610 176.983 177.584 0.014 0.000 1.086 146 A CA -0.825 51.224 52.037 0.021 0.000 0.677 146 A CB 0.751 19.772 19.000 0.034 0.000 1.278 146 A HN 0.376 nan 8.150 nan 0.000 0.414 147 T N 3.845 118.407 114.554 0.013 0.000 2.814 147 T HA 0.499 4.866 4.350 0.029 0.000 0.297 147 T C -2.045 172.660 174.700 0.009 0.000 0.956 147 T CA -0.305 61.800 62.100 0.009 0.000 1.123 147 T CB 0.093 68.966 68.868 0.008 0.000 0.902 147 T HN 0.552 nan 8.240 nan 0.000 0.528 148 P HA 0.097 nan 4.420 nan 0.000 0.267 148 P C 0.895 178.197 177.300 0.003 0.000 1.200 148 P CA -0.183 62.919 63.100 0.003 0.000 0.772 148 P CB 0.549 32.246 31.700 -0.005 0.000 0.855 149 T N -1.434 113.122 114.554 0.004 0.000 3.037 149 T HA 0.117 4.484 4.350 0.029 0.000 0.251 149 T C 0.627 175.327 174.700 0.001 0.000 1.079 149 T CA 0.165 62.268 62.100 0.004 0.000 1.067 149 T CB 0.044 68.916 68.868 0.008 0.000 0.948 149 T HN 0.652 nan 8.240 nan 0.000 0.496 150 K N 0.093 120.491 120.400 -0.003 0.000 2.578 150 K HA 0.573 4.910 4.320 0.029 0.000 0.287 150 K C -1.785 174.805 176.600 -0.017 0.000 1.010 150 K CA -1.217 55.066 56.287 -0.006 0.000 0.889 150 K CB 1.045 33.544 32.500 -0.001 0.000 1.514 150 K HN 0.015 nan 8.250 nan 0.000 0.424 151 L N 2.151 123.360 121.223 -0.023 0.000 2.369 151 L HA 0.246 4.604 4.340 0.029 0.000 0.279 151 L C -0.769 176.071 176.870 -0.050 0.000 1.108 151 L CA 1.089 55.902 54.840 -0.045 0.000 0.852 151 L CB -0.304 41.728 42.059 -0.045 0.000 1.169 151 L HN 0.769 nan 8.230 nan 0.000 0.452 152 E N 1.732 121.886 120.200 -0.077 0.000 2.407 152 E HA 0.380 4.747 4.350 0.029 0.000 0.279 152 E C -1.196 175.336 176.600 -0.114 0.000 1.012 152 E CA -0.966 55.400 56.400 -0.056 0.000 0.800 152 E CB 0.780 30.483 29.700 0.004 0.000 1.276 152 E HN 0.608 nan 8.360 nan 0.000 0.452 153 H N 0.000 119.074 119.070 0.006 0.000 2.539 153 H HA 0.000 4.573 4.556 0.029 0.000 0.296 153 H CA 0.000 56.052 56.048 0.006 0.000 1.023 153 H CB 0.000 29.765 29.762 0.005 0.000 1.292 153 H HN 0.000 nan 8.280 nan 0.000 0.496