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 1vq4_1_H DATA FIRST_RESID 1 DATA SEQUENCE KPASMYRDID KPAYTRREYI TGIPGSKIAQ HKMGRKQKDA DDYPVQISLI DATA SEQUENCE VEETVQLRHG SLEASRLSAN RHLIKELGEE GDYKMTLRKF PHQVLRENKX DATA SEQUENCE XXXXXXXXXX DGMRAAFGKI VGTAARVQAG EQLFTAYCNV EDAEHVKEAF DATA SEQUENCE RRAYNKITPS CRIDSSPAGN A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.656 176.600 0.093 0.000 0.988 1 K CA 0.000 56.339 56.287 0.087 0.000 0.838 1 K CB 0.000 32.588 32.500 0.147 0.000 1.064 2 P HA 0.196 nan 4.420 nan 0.000 0.272 2 P C 0.163 177.520 177.300 0.095 0.000 1.223 2 P CA -0.447 62.687 63.100 0.057 0.000 0.784 2 P CB 0.668 32.380 31.700 0.020 0.000 0.923 3 A N 1.247 124.118 122.820 0.085 0.000 2.168 3 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 3 A C 1.984 179.606 177.584 0.064 0.000 1.152 3 A CA 1.214 53.322 52.037 0.118 0.000 0.716 3 A CB -1.262 17.787 19.000 0.082 0.000 0.794 3 A HN 0.622 nan 8.150 nan 0.000 0.465 4 S N -0.243 115.465 115.700 0.012 0.000 2.440 4 S HA -0.167 4.303 4.470 -0.000 0.000 0.238 4 S C 1.699 176.236 174.600 -0.106 0.000 1.010 4 S CA 1.617 59.797 58.200 -0.032 0.000 0.972 4 S CB -0.605 62.574 63.200 -0.034 0.000 0.774 4 S HN 0.570 nan 8.310 nan 0.000 0.501 5 M N -0.715 118.773 119.600 -0.186 0.000 2.558 5 M HA 0.203 4.683 4.480 -0.000 0.000 0.255 5 M C 0.697 176.506 176.300 -0.818 0.000 1.113 5 M CA 0.951 55.941 55.300 -0.517 0.000 1.097 5 M CB -0.028 32.158 32.600 -0.690 0.000 1.426 5 M HN 0.395 nan 8.290 nan 0.000 0.488 6 Y N -1.446 118.854 120.300 -0.000 0.000 2.515 6 Y HA 0.187 4.737 4.550 -0.000 0.000 0.267 6 Y C 1.978 177.883 175.900 0.008 0.000 1.058 6 Y CA -0.549 57.554 58.100 0.005 0.000 1.231 6 Y CB 0.081 38.551 38.460 0.016 0.000 1.350 6 Y HN 0.100 nan 8.280 nan 0.000 0.554 7 R N 0.557 121.124 120.500 0.112 0.000 2.293 7 R HA -0.045 4.295 4.340 -0.000 0.000 0.219 7 R C -0.724 175.604 176.300 0.047 0.000 1.091 7 R CA 1.091 57.236 56.100 0.074 0.000 1.004 7 R CB -0.384 29.944 30.300 0.046 0.000 0.865 7 R HN 0.102 nan 8.270 nan 0.000 0.469 8 D N 1.276 121.696 120.400 0.033 0.000 2.225 8 D HA 0.242 4.882 4.640 -0.000 0.000 0.249 8 D C -0.072 176.248 176.300 0.032 0.000 1.052 8 D CA -0.350 53.662 54.000 0.020 0.000 0.909 8 D CB 1.623 42.421 40.800 -0.003 0.000 1.186 8 D HN 0.097 nan 8.370 nan 0.000 0.431 9 I N 2.359 122.945 120.570 0.028 0.000 2.417 9 I HA 0.054 4.224 4.170 -0.000 0.000 0.283 9 I C 0.501 176.632 176.117 0.024 0.000 1.121 9 I CA -0.151 61.169 61.300 0.034 0.000 1.211 9 I CB 0.253 38.274 38.000 0.035 0.000 1.492 9 I HN 0.301 nan 8.210 nan 0.000 0.522 10 D N 2.728 123.139 120.400 0.019 0.000 2.473 10 D HA 0.057 4.697 4.640 -0.000 0.000 0.242 10 D C 0.548 176.854 176.300 0.010 0.000 1.106 10 D CA -0.130 53.876 54.000 0.010 0.000 0.854 10 D CB 0.504 41.303 40.800 -0.001 0.000 1.192 10 D HN 0.212 nan 8.370 nan 0.000 0.503 11 K N 1.463 121.870 120.400 0.012 0.000 2.168 11 K HA 0.370 4.690 4.320 -0.000 0.000 0.258 11 K C -2.299 174.320 176.600 0.030 0.000 1.010 11 K CA -1.328 54.962 56.287 0.005 0.000 0.929 11 K CB 0.327 32.819 32.500 -0.013 0.000 0.998 11 K HN -0.046 nan 8.250 nan 0.000 0.479 12 P HA -0.044 nan 4.420 nan 0.000 0.270 12 P C -1.120 176.243 177.300 0.105 0.000 1.227 12 P CA -0.127 63.011 63.100 0.063 0.000 0.788 12 P CB 0.407 32.147 31.700 0.068 0.000 0.926 13 A N 1.569 124.456 122.820 0.113 0.000 2.454 13 A HA 0.164 4.484 4.320 -0.000 0.000 0.260 13 A C -0.919 176.802 177.584 0.227 0.000 1.106 13 A CA 0.267 52.387 52.037 0.139 0.000 0.780 13 A CB -0.829 18.229 19.000 0.096 0.000 1.044 13 A HN 0.526 nan 8.150 nan 0.000 0.498 14 Y N 3.432 123.775 120.300 0.071 0.000 2.863 14 Y HA 0.377 4.927 4.550 -0.000 0.000 0.348 14 Y C 1.142 177.095 175.900 0.088 0.000 1.028 14 Y CA -0.169 57.983 58.100 0.088 0.000 1.213 14 Y CB 0.963 39.477 38.460 0.091 0.000 1.120 14 Y HN 0.747 nan 8.280 nan 0.000 0.598 15 T N -1.055 113.484 114.554 -0.024 0.000 2.966 15 T HA 0.226 4.576 4.350 -0.000 0.000 0.254 15 T C 0.506 175.149 174.700 -0.095 0.000 0.961 15 T CA -0.301 61.763 62.100 -0.061 0.000 0.915 15 T CB 0.061 68.934 68.868 0.009 0.000 1.186 15 T HN 0.191 nan 8.240 nan 0.000 0.505 16 R N 2.989 123.460 120.500 -0.048 0.000 2.586 16 R HA 0.183 4.523 4.340 -0.000 0.000 0.346 16 R C 0.999 177.255 176.300 -0.073 0.000 1.044 16 R CA -0.028 56.078 56.100 0.011 0.000 1.004 16 R CB -0.508 29.954 30.300 0.270 0.000 0.968 16 R HN 0.546 nan 8.270 nan 0.000 0.438 17 R N 1.759 122.187 120.500 -0.120 0.000 2.285 17 R HA -0.096 4.244 4.340 -0.000 0.000 0.213 17 R C 1.233 177.420 176.300 -0.188 0.000 1.068 17 R CA 0.853 56.873 56.100 -0.133 0.000 1.004 17 R CB 0.232 30.471 30.300 -0.101 0.000 0.873 17 R HN 0.588 nan 8.270 nan 0.000 0.467 18 E N -0.053 119.947 120.200 -0.332 0.000 2.478 18 E HA -0.168 4.182 4.350 -0.000 0.000 0.198 18 E C 0.425 176.626 176.600 -0.664 0.000 1.046 18 E CA 1.045 57.126 56.400 -0.531 0.000 0.870 18 E CB -0.005 29.264 29.700 -0.719 0.000 0.818 18 E HN 0.549 nan 8.360 nan 0.000 0.527 19 Y N 0.059 120.329 120.300 -0.051 0.000 2.499 19 Y HA 0.389 4.939 4.550 -0.000 0.000 0.253 19 Y C 0.883 176.765 175.900 -0.031 0.000 1.105 19 Y CA -0.551 57.530 58.100 -0.033 0.000 1.240 19 Y CB 0.989 39.437 38.460 -0.020 0.000 1.289 19 Y HN -0.142 nan 8.280 nan 0.000 0.534 20 I N 1.202 121.786 120.570 0.023 0.000 2.433 20 I HA 0.420 4.590 4.170 -0.000 0.000 0.292 20 I C -0.104 176.010 176.117 -0.006 0.000 1.001 20 I CA -0.699 60.599 61.300 -0.004 0.000 1.119 20 I CB 1.994 39.885 38.000 -0.181 0.000 1.289 20 I HN -0.025 nan 8.210 nan 0.000 0.438 21 T N 0.624 115.199 114.554 0.035 0.000 2.916 21 T HA 0.666 5.016 4.350 -0.000 0.000 0.292 21 T C 0.508 175.228 174.700 0.033 0.000 1.055 21 T CA -0.165 61.947 62.100 0.021 0.000 1.009 21 T CB 1.821 70.704 68.868 0.025 0.000 1.118 21 T HN 1.122 nan 8.240 nan 0.000 0.497 22 G N 1.311 110.121 108.800 0.018 0.000 2.198 22 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.257 22 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.257 22 G C -0.010 174.898 174.900 0.013 0.000 1.042 22 G CA 0.021 45.134 45.100 0.021 0.000 0.791 22 G HN 1.014 nan 8.290 nan 0.000 0.502 23 I N 1.291 121.859 120.570 -0.004 0.000 2.396 23 I HA 0.223 4.393 4.170 -0.000 0.000 0.289 23 I C -1.231 174.864 176.117 -0.036 0.000 1.056 23 I CA -1.885 59.401 61.300 -0.023 0.000 1.365 23 I CB 0.643 38.618 38.000 -0.041 0.000 1.407 23 I HN -0.057 nan 8.210 nan 0.000 0.509 24 P HA 0.064 nan 4.420 nan 0.000 0.268 24 P C 0.276 177.534 177.300 -0.070 0.000 1.208 24 P CA -0.195 62.879 63.100 -0.044 0.000 0.777 24 P CB 0.462 32.136 31.700 -0.044 0.000 0.875 25 G N 0.634 109.422 108.800 -0.021 0.000 2.572 25 G HA2 0.317 4.277 3.960 -0.000 0.000 0.261 25 G HA3 0.317 4.277 3.960 -0.000 0.000 0.261 25 G C -0.184 174.715 174.900 -0.001 0.000 1.197 25 G CA -0.302 44.793 45.100 -0.008 0.000 0.870 25 G HN 0.517 nan 8.290 nan 0.000 0.548 26 S N -0.917 114.801 115.700 0.031 0.000 2.565 26 S HA 0.184 4.654 4.470 -0.000 0.000 0.276 26 S C 1.228 175.963 174.600 0.226 0.000 1.326 26 S CA -0.470 57.813 58.200 0.138 0.000 1.045 26 S CB 0.821 64.083 63.200 0.104 0.000 0.918 26 S HN 0.531 nan 8.310 nan 0.000 0.505 27 K N 3.081 123.691 120.400 0.351 0.000 2.426 27 K HA 0.236 4.556 4.320 -0.000 0.000 0.193 27 K C -0.015 176.610 176.600 0.042 0.000 1.028 27 K CA 0.199 56.549 56.287 0.105 0.000 1.047 27 K CB -0.052 32.411 32.500 -0.061 0.000 0.821 27 K HN 0.636 nan 8.250 nan 0.000 0.513 28 I N 1.907 122.509 120.570 0.054 0.000 2.671 28 I HA -0.102 4.068 4.170 -0.000 0.000 0.285 28 I C 1.478 177.604 176.117 0.015 0.000 1.148 28 I CA -0.316 60.972 61.300 -0.019 0.000 1.386 28 I CB 0.971 38.915 38.000 -0.093 0.000 1.406 28 I HN 0.147 nan 8.210 nan 0.000 0.540 29 A N 6.488 129.308 122.820 0.001 0.000 1.898 29 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 29 A C 0.730 178.345 177.584 0.052 0.000 1.181 29 A CA 1.285 53.339 52.037 0.028 0.000 0.620 29 A CB -0.048 18.963 19.000 0.018 0.000 0.819 29 A HN 0.835 nan 8.150 nan 0.000 0.442 30 Q N -4.061 115.756 119.800 0.029 0.000 2.472 30 Q HA 0.539 4.879 4.340 -0.000 0.000 0.281 30 Q C -0.665 175.343 176.000 0.013 0.000 0.997 30 Q CA -0.595 55.258 55.803 0.084 0.000 0.828 30 Q CB 1.038 29.824 28.738 0.081 0.000 1.443 30 Q HN 0.337 nan 8.270 nan 0.000 0.390 31 H N -0.225 118.852 119.070 0.012 0.000 2.516 31 H HA 0.266 4.822 4.556 -0.000 0.000 0.284 31 H C -0.482 174.887 175.328 0.069 0.000 0.999 31 H CA 0.456 56.490 56.048 -0.022 0.000 1.303 31 H CB 0.859 30.571 29.762 -0.084 0.000 1.452 31 H HN 0.207 nan 8.280 nan 0.000 0.530 32 K N 1.073 121.595 120.400 0.203 0.000 2.307 32 K HA 0.470 4.790 4.320 -0.000 0.000 0.263 32 K C -0.885 175.794 176.600 0.131 0.000 0.973 32 K CA -0.255 56.134 56.287 0.170 0.000 0.846 32 K CB 2.329 34.923 32.500 0.157 0.000 1.100 32 K HN 0.014 nan 8.250 nan 0.000 0.438 33 M N 0.467 120.152 119.600 0.143 0.000 2.796 33 M HA 0.502 4.982 4.480 -0.000 0.000 0.303 33 M C 0.641 176.982 176.300 0.069 0.000 1.240 33 M CA -0.278 55.096 55.300 0.123 0.000 0.831 33 M CB 2.023 34.729 32.600 0.176 0.000 1.750 33 M HN 0.857 nan 8.290 nan 0.000 0.484 34 G N 0.878 109.652 108.800 -0.042 0.000 2.509 34 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.259 34 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.259 34 G C -0.565 174.175 174.900 -0.267 0.000 1.169 34 G CA -0.459 44.367 45.100 -0.456 0.000 0.953 34 G HN 0.690 nan 8.290 nan 0.000 0.563 35 R N 1.571 121.919 120.500 -0.253 0.000 2.825 35 R HA 0.273 4.613 4.340 -0.000 0.000 0.261 35 R C 1.640 177.927 176.300 -0.021 0.000 1.341 35 R CA 0.323 56.364 56.100 -0.098 0.000 1.353 35 R CB 0.366 30.634 30.300 -0.054 0.000 1.191 35 R HN 0.675 nan 8.270 nan 0.000 0.590 36 K N 0.481 120.875 120.400 -0.009 0.000 2.442 36 K HA -0.146 4.174 4.320 -0.000 0.000 0.198 36 K C 0.958 177.571 176.600 0.021 0.000 1.042 36 K CA 1.014 57.315 56.287 0.023 0.000 0.958 36 K CB 0.254 32.777 32.500 0.037 0.000 0.766 36 K HN 0.412 nan 8.250 nan 0.000 0.474 37 Q N 0.911 120.718 119.800 0.012 0.000 2.378 37 Q HA 0.038 4.378 4.340 -0.000 0.000 0.205 37 Q C 0.492 176.500 176.000 0.013 0.000 0.954 37 Q CA 0.550 56.359 55.803 0.010 0.000 0.901 37 Q CB 0.231 28.971 28.738 0.002 0.000 0.981 37 Q HN 0.275 nan 8.270 nan 0.000 0.483 38 K N 0.706 121.123 120.400 0.028 0.000 2.148 38 K HA 0.101 4.421 4.320 -0.000 0.000 0.239 38 K C -0.744 175.883 176.600 0.045 0.000 1.018 38 K CA -0.514 55.799 56.287 0.042 0.000 0.923 38 K CB 0.901 33.455 32.500 0.091 0.000 1.117 38 K HN -0.164 nan 8.250 nan 0.000 0.477 39 D N 0.511 120.933 120.400 0.037 0.000 2.181 39 D HA 0.185 4.825 4.640 -0.000 0.000 0.248 39 D C 0.372 176.676 176.300 0.007 0.000 1.020 39 D CA -0.212 53.787 54.000 -0.002 0.000 0.891 39 D CB 1.881 42.670 40.800 -0.018 0.000 1.187 39 D HN 0.650 nan 8.370 nan 0.000 0.443 40 A N 1.582 124.287 122.820 -0.192 0.000 2.070 40 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 40 A C 1.323 178.823 177.584 -0.140 0.000 1.159 40 A CA 1.190 52.909 52.037 -0.530 0.000 0.656 40 A CB -0.067 18.272 19.000 -1.103 0.000 0.800 40 A HN 0.453 nan 8.150 nan 0.000 0.453 41 D N 0.331 120.707 120.400 -0.039 0.000 2.317 41 D HA -0.061 4.579 4.640 -0.000 0.000 0.211 41 D C 0.203 176.528 176.300 0.041 0.000 0.966 41 D CA 0.605 54.621 54.000 0.027 0.000 0.876 41 D CB -0.225 40.580 40.800 0.007 0.000 0.927 41 D HN 0.377 nan 8.370 nan 0.000 0.519 42 D N -0.117 120.292 120.400 0.015 0.000 2.352 42 D HA -0.044 4.596 4.640 -0.000 0.000 0.232 42 D C -0.188 175.940 176.300 -0.287 0.000 1.055 42 D CA 0.339 54.254 54.000 -0.141 0.000 0.891 42 D CB -0.135 40.520 40.800 -0.242 0.000 0.897 42 D HN 0.299 nan 8.370 nan 0.000 0.529 43 Y N -0.644 119.677 120.300 0.036 0.000 2.409 43 Y HA 0.285 4.835 4.550 -0.000 0.000 0.343 43 Y C -1.522 174.436 175.900 0.097 0.000 0.973 43 Y CA -2.120 56.032 58.100 0.087 0.000 1.064 43 Y CB 1.899 40.455 38.460 0.160 0.000 1.207 43 Y HN -0.230 nan 8.280 nan 0.000 0.452 44 P HA -0.024 nan 4.420 nan 0.000 0.222 44 P C -0.534 176.862 177.300 0.161 0.000 1.153 44 P CA 0.867 64.056 63.100 0.149 0.000 0.798 44 P CB 0.507 32.268 31.700 0.102 0.000 0.796 45 V N 0.746 120.780 119.914 0.199 0.000 2.417 45 V HA 0.355 4.475 4.120 -0.000 0.000 0.291 45 V C -0.233 175.949 176.094 0.148 0.000 1.024 45 V CA -0.563 61.823 62.300 0.144 0.000 0.861 45 V CB 1.668 33.550 31.823 0.098 0.000 0.985 45 V HN -0.050 nan 8.190 nan 0.000 0.436 46 Q N 4.910 124.774 119.800 0.105 0.000 2.320 46 Q HA 0.653 4.993 4.340 -0.000 0.000 0.268 46 Q C -1.656 174.336 176.000 -0.014 0.000 1.023 46 Q CA -0.453 55.370 55.803 0.032 0.000 0.744 46 Q CB 1.706 30.526 28.738 0.135 0.000 1.246 46 Q HN 0.783 nan 8.270 nan 0.000 0.462 47 I N 2.022 122.556 120.570 -0.060 0.000 2.465 47 I HA 0.433 4.603 4.170 -0.000 0.000 0.291 47 I C -0.409 175.828 176.117 0.200 0.000 1.014 47 I CA -0.625 60.711 61.300 0.060 0.000 1.093 47 I CB 2.288 40.311 38.000 0.039 0.000 1.267 47 I HN 0.462 nan 8.210 nan 0.000 0.431 48 S N 5.266 121.080 115.700 0.190 0.000 2.607 48 S HA 0.622 5.092 4.470 -0.000 0.000 0.303 48 S C -0.873 173.731 174.600 0.007 0.000 1.086 48 S CA -0.571 57.697 58.200 0.113 0.000 0.995 48 S CB 2.197 65.414 63.200 0.028 0.000 1.084 48 S HN 0.417 nan 8.310 nan 0.000 0.507 49 L N 2.909 123.963 121.223 -0.282 0.000 2.276 49 L HA 0.582 4.922 4.340 -0.000 0.000 0.286 49 L C -1.282 175.517 176.870 -0.119 0.000 1.024 49 L CA -0.151 54.499 54.840 -0.317 0.000 0.826 49 L CB 0.004 41.692 42.059 -0.618 0.000 1.211 49 L HN 0.578 nan 8.230 nan 0.000 0.422 50 I N 5.645 126.184 120.570 -0.052 0.000 2.336 50 I HA 0.273 4.443 4.170 -0.000 0.000 0.292 50 I C -0.183 175.913 176.117 -0.034 0.000 0.991 50 I CA -0.904 60.376 61.300 -0.034 0.000 1.227 50 I CB 1.709 39.700 38.000 -0.014 0.000 1.366 50 I HN 0.233 nan 8.210 nan 0.000 0.466 51 V N 7.096 126.989 119.914 -0.035 0.000 2.555 51 V HA 0.023 4.143 4.120 -0.000 0.000 0.286 51 V C 1.200 177.275 176.094 -0.031 0.000 1.044 51 V CA 0.256 62.536 62.300 -0.032 0.000 1.026 51 V CB 0.953 32.759 31.823 -0.029 0.000 0.981 51 V HN 0.799 nan 8.190 nan 0.000 0.480 52 E N 2.900 123.077 120.200 -0.039 0.000 2.385 52 E HA 0.080 4.430 4.350 -0.000 0.000 0.194 52 E C 0.082 176.666 176.600 -0.026 0.000 1.013 52 E CA 0.339 56.718 56.400 -0.036 0.000 0.866 52 E CB 0.540 30.209 29.700 -0.050 0.000 0.832 52 E HN 0.737 nan 8.360 nan 0.000 0.500 53 E N 0.448 120.635 120.200 -0.023 0.000 2.266 53 E HA 0.243 4.593 4.350 -0.000 0.000 0.268 53 E C -1.102 175.493 176.600 -0.008 0.000 0.879 53 E CA -0.443 55.948 56.400 -0.015 0.000 0.762 53 E CB 2.124 31.815 29.700 -0.016 0.000 1.199 53 E HN -0.182 nan 8.360 nan 0.000 0.422 54 T N 2.022 116.574 114.554 -0.002 0.000 2.799 54 T HA 0.324 4.674 4.350 -0.000 0.000 0.296 54 T C 0.030 174.735 174.700 0.009 0.000 0.947 54 T CA -0.246 61.856 62.100 0.005 0.000 1.141 54 T CB -0.001 68.871 68.868 0.008 0.000 0.891 54 T HN 0.351 nan 8.240 nan 0.000 0.533 55 V N 1.605 121.527 119.914 0.013 0.000 3.096 55 V HA 0.632 4.752 4.120 -0.000 0.000 0.310 55 V C -1.613 174.500 176.094 0.031 0.000 1.438 55 V CA -1.330 60.982 62.300 0.021 0.000 1.042 55 V CB 2.121 33.954 31.823 0.017 0.000 1.069 55 V HN 0.624 nan 8.190 nan 0.000 0.470 56 Q N 0.857 120.683 119.800 0.043 0.000 2.330 56 Q HA 0.720 5.060 4.340 -0.000 0.000 0.269 56 Q C -1.632 174.400 176.000 0.053 0.000 1.022 56 Q CA -0.525 55.312 55.803 0.056 0.000 0.796 56 Q CB 2.540 31.328 28.738 0.084 0.000 1.271 56 Q HN 0.655 nan 8.270 nan 0.000 0.450 57 L N 3.023 124.268 121.223 0.035 0.000 2.298 57 L HA 0.520 4.860 4.340 -0.000 0.000 0.284 57 L C 0.111 177.002 176.870 0.033 0.000 1.013 57 L CA -0.800 54.056 54.840 0.027 0.000 0.824 57 L CB 1.010 43.067 42.059 -0.004 0.000 1.221 57 L HN 0.376 nan 8.230 nan 0.000 0.418 58 R N 2.085 122.613 120.500 0.047 0.000 2.590 58 R HA 0.030 4.370 4.340 -0.000 0.000 0.274 58 R C 1.333 177.684 176.300 0.084 0.000 1.061 58 R CA -0.467 55.677 56.100 0.073 0.000 1.081 58 R CB 0.588 30.918 30.300 0.049 0.000 0.984 58 R HN 0.667 nan 8.270 nan 0.000 0.448 59 H N 2.232 121.268 119.070 -0.056 0.000 2.394 59 H HA -0.126 4.430 4.556 -0.000 0.000 0.297 59 H C 1.602 176.903 175.328 -0.045 0.000 1.113 59 H CA 1.877 57.892 56.048 -0.055 0.000 1.277 59 H CB -0.633 29.101 29.762 -0.046 0.000 1.370 59 H HN 0.796 nan 8.280 nan 0.000 0.506 60 G N -0.159 108.278 108.800 -0.606 0.000 2.448 60 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.219 60 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.219 60 G C 1.985 176.777 174.900 -0.180 0.000 1.127 60 G CA 0.998 45.831 45.100 -0.444 0.000 0.766 60 G HN 0.568 nan 8.290 nan 0.000 0.552 61 S N -0.332 115.304 115.700 -0.107 0.000 2.362 61 S HA 0.019 4.489 4.470 -0.000 0.000 0.221 61 S C 2.362 176.951 174.600 -0.018 0.000 1.032 61 S CA 0.372 58.548 58.200 -0.039 0.000 0.973 61 S CB -0.176 63.020 63.200 -0.008 0.000 0.849 61 S HN 0.091 nan 8.310 nan 0.000 0.465 62 L N 1.905 123.108 121.223 -0.034 0.000 2.012 62 L HA -0.070 4.270 4.340 -0.000 0.000 0.210 62 L C 2.668 179.536 176.870 -0.005 0.000 1.073 62 L CA 2.125 56.941 54.840 -0.039 0.000 0.748 62 L CB -1.832 40.154 42.059 -0.121 0.000 0.891 62 L HN 0.448 nan 8.230 nan 0.000 0.431 63 E N 0.230 120.400 120.200 -0.049 0.000 2.051 63 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 63 E C 2.177 178.766 176.600 -0.019 0.000 0.991 63 E CA 1.555 57.929 56.400 -0.043 0.000 0.799 63 E CB -0.152 29.506 29.700 -0.069 0.000 0.748 63 E HN 0.326 nan 8.360 nan 0.000 0.449 64 A N 0.243 123.045 122.820 -0.031 0.000 1.940 64 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 64 A C 2.424 180.004 177.584 -0.007 0.000 1.176 64 A CA 2.586 54.609 52.037 -0.024 0.000 0.631 64 A CB -0.917 18.065 19.000 -0.030 0.000 0.814 64 A HN 0.464 nan 8.150 nan 0.000 0.446 65 S N -1.064 114.653 115.700 0.029 0.000 2.404 65 S HA -0.045 4.425 4.470 -0.000 0.000 0.223 65 S C 2.073 176.667 174.600 -0.009 0.000 1.040 65 S CA 0.740 58.957 58.200 0.028 0.000 0.957 65 S CB -0.454 62.812 63.200 0.110 0.000 0.826 65 S HN 0.549 nan 8.310 nan 0.000 0.491 66 R N 0.716 121.300 120.500 0.139 0.000 2.083 66 R HA -0.081 4.259 4.340 -0.000 0.000 0.237 66 R C 2.290 178.573 176.300 -0.029 0.000 1.137 66 R CA 1.647 57.810 56.100 0.104 0.000 0.951 66 R CB -0.850 29.594 30.300 0.240 0.000 0.851 66 R HN 0.475 nan 8.270 nan 0.000 0.434 67 L N 1.154 122.372 121.223 -0.008 0.000 1.956 67 L HA -0.210 4.130 4.340 -0.000 0.000 0.216 67 L C 2.492 179.339 176.870 -0.039 0.000 1.073 67 L CA 2.630 57.459 54.840 -0.019 0.000 0.762 67 L CB -0.937 41.112 42.059 -0.016 0.000 0.889 67 L HN 0.357 nan 8.230 nan 0.000 0.433 68 S N -0.949 114.720 115.700 -0.051 0.000 2.465 68 S HA -0.135 4.335 4.470 -0.000 0.000 0.241 68 S C 1.828 176.377 174.600 -0.084 0.000 1.000 68 S CA 0.972 59.135 58.200 -0.062 0.000 0.964 68 S CB -0.690 62.467 63.200 -0.072 0.000 0.763 68 S HN 0.546 nan 8.310 nan 0.000 0.512 69 A N 2.291 125.037 122.820 -0.124 0.000 1.862 69 A HA 0.130 4.450 4.320 -0.000 0.000 0.211 69 A C 2.171 179.696 177.584 -0.099 0.000 1.220 69 A CA 0.874 52.822 52.037 -0.148 0.000 0.616 69 A CB -1.123 17.706 19.000 -0.285 0.000 0.878 69 A HN 0.630 nan 8.150 nan 0.000 0.453 70 N N -0.587 118.059 118.700 -0.089 0.000 2.104 70 N HA -0.210 4.530 4.740 -0.000 0.000 0.190 70 N C 2.071 177.561 175.510 -0.033 0.000 1.024 70 N CA 1.146 54.168 53.050 -0.046 0.000 0.853 70 N CB -0.156 38.348 38.487 0.028 0.000 1.008 70 N HN 0.423 nan 8.380 nan 0.000 0.424 71 R N -0.267 120.223 120.500 -0.017 0.000 2.127 71 R HA -0.217 4.123 4.340 -0.000 0.000 0.238 71 R C 2.152 178.443 176.300 -0.016 0.000 1.134 71 R CA 1.717 57.812 56.100 -0.010 0.000 0.975 71 R CB -0.308 29.989 30.300 -0.005 0.000 0.865 71 R HN 0.430 nan 8.270 nan 0.000 0.447 72 H N 0.171 119.172 119.070 -0.115 0.000 2.363 72 H HA -0.008 4.548 4.556 -0.000 0.000 0.301 72 H C 1.949 177.171 175.328 -0.176 0.000 1.074 72 H CA 1.684 57.653 56.048 -0.132 0.000 1.354 72 H CB -0.164 29.512 29.762 -0.143 0.000 1.397 72 H HN 0.107 nan 8.280 nan 0.000 0.516 73 L N -0.193 120.866 121.223 -0.274 0.000 2.017 73 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 73 L C 2.518 179.205 176.870 -0.304 0.000 1.073 73 L CA 1.406 55.973 54.840 -0.456 0.000 0.745 73 L CB -0.491 41.133 42.059 -0.724 0.000 0.894 73 L HN 0.336 nan 8.230 nan 0.000 0.432 74 I N 0.162 120.659 120.570 -0.122 0.000 2.194 74 I HA -0.378 3.792 4.170 -0.000 0.000 0.246 74 I C 2.735 178.795 176.117 -0.095 0.000 1.093 74 I CA 1.638 62.929 61.300 -0.014 0.000 1.355 74 I CB -0.300 37.709 38.000 0.016 0.000 1.046 74 I HN 0.293 nan 8.210 nan 0.000 0.413 75 K N 0.425 120.727 120.400 -0.164 0.000 2.148 75 K HA -0.170 4.150 4.320 -0.000 0.000 0.204 75 K C 1.845 178.285 176.600 -0.267 0.000 1.050 75 K CA 1.201 57.379 56.287 -0.181 0.000 0.942 75 K CB 0.193 32.594 32.500 -0.164 0.000 0.724 75 K HN 0.202 nan 8.250 nan 0.000 0.446 76 E N -0.001 119.939 120.200 -0.433 0.000 2.340 76 E HA 0.036 4.386 4.350 -0.000 0.000 0.194 76 E C 1.395 177.729 176.600 -0.442 0.000 0.996 76 E CA 0.518 56.577 56.400 -0.567 0.000 0.869 76 E CB 0.541 29.640 29.700 -1.002 0.000 0.835 76 E HN 0.340 nan 8.360 nan 0.000 0.493 77 L N -0.586 120.472 121.223 -0.274 0.000 2.858 77 L HA 0.350 4.689 4.340 -0.000 0.000 0.251 77 L C 0.637 177.507 176.870 0.001 0.000 1.149 77 L CA 0.038 54.820 54.840 -0.098 0.000 0.955 77 L CB 0.457 42.532 42.059 0.027 0.000 1.289 77 L HN 0.007 nan 8.230 nan 0.000 0.542 78 G N 1.139 109.922 108.800 -0.029 0.000 2.716 78 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.686 78 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.686 78 G C 0.192 175.115 174.900 0.038 0.000 1.337 78 G CA -0.486 44.612 45.100 -0.003 0.000 0.829 78 G HN 0.356 nan 8.290 nan 0.000 0.599 79 E N 0.329 120.539 120.200 0.017 0.000 2.501 79 E HA -0.049 4.301 4.350 -0.000 0.000 0.203 79 E C 1.195 177.798 176.600 0.005 0.000 1.072 79 E CA 1.370 57.783 56.400 0.022 0.000 0.885 79 E CB 0.105 29.808 29.700 0.007 0.000 0.813 79 E HN 0.659 nan 8.360 nan 0.000 0.556 80 E N -0.453 119.746 120.200 -0.002 0.000 3.085 80 E HA 0.126 4.476 4.350 -0.000 0.000 0.179 80 E C 0.212 176.787 176.600 -0.042 0.000 0.951 80 E CA -0.398 55.976 56.400 -0.042 0.000 1.326 80 E CB 1.080 30.762 29.700 -0.029 0.000 1.043 80 E HN 0.134 nan 8.360 nan 0.000 0.457 81 G N 0.959 109.769 108.800 0.017 0.000 2.720 81 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.237 81 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.237 81 G C -0.173 174.739 174.900 0.019 0.000 1.239 81 G CA -0.142 45.012 45.100 0.091 0.000 0.847 81 G HN 0.090 nan 8.290 nan 0.000 0.593 82 D N 0.062 120.542 120.400 0.132 0.000 2.517 82 D HA 0.417 5.057 4.640 -0.000 0.000 0.220 82 D C -0.513 176.008 176.300 0.368 0.000 1.158 82 D CA -0.043 54.065 54.000 0.180 0.000 0.992 82 D CB -0.441 40.460 40.800 0.167 0.000 1.058 82 D HN 0.413 nan 8.370 nan 0.000 0.516 83 Y N -0.634 119.774 120.300 0.180 0.000 2.713 83 Y HA 0.470 5.020 4.550 -0.000 0.000 0.335 83 Y C -1.973 173.886 175.900 -0.070 0.000 1.222 83 Y CA -1.486 56.592 58.100 -0.036 0.000 1.061 83 Y CB 0.835 39.264 38.460 -0.052 0.000 1.314 83 Y HN 0.058 nan 8.280 nan 0.000 0.453 84 K N 2.734 123.155 120.400 0.034 0.000 2.588 84 K HA 0.594 4.914 4.320 -0.000 0.000 0.250 84 K C -2.037 174.751 176.600 0.313 0.000 0.972 84 K CA -0.848 55.506 56.287 0.112 0.000 0.821 84 K CB 2.459 34.974 32.500 0.025 0.000 1.249 84 K HN 0.990 nan 8.250 nan 0.000 0.442 85 M N 2.270 122.068 119.600 0.329 0.000 2.436 85 M HA 0.417 4.897 4.480 -0.000 0.000 0.331 85 M C -1.422 175.048 176.300 0.284 0.000 1.135 85 M CA -0.064 55.403 55.300 0.277 0.000 0.987 85 M CB 2.503 35.242 32.600 0.233 0.000 1.687 85 M HN 0.772 nan 8.290 nan 0.000 0.445 86 T N 4.722 119.453 114.554 0.295 0.000 2.848 86 T HA 0.463 4.813 4.350 -0.000 0.000 0.285 86 T C -1.282 173.558 174.700 0.233 0.000 0.995 86 T CA -0.581 61.679 62.100 0.267 0.000 0.970 86 T CB 1.450 70.484 68.868 0.277 0.000 0.976 86 T HN 0.620 nan 8.240 nan 0.000 0.441 87 L N 5.014 126.311 121.223 0.123 0.000 2.288 87 L HA 0.408 4.748 4.340 -0.000 0.000 0.283 87 L C 1.520 178.355 176.870 -0.058 0.000 1.072 87 L CA -0.342 54.389 54.840 -0.182 0.000 0.862 87 L CB 0.159 41.988 42.059 -0.382 0.000 1.245 87 L HN 0.594 nan 8.230 nan 0.000 0.432 88 R N 1.769 122.242 120.500 -0.044 0.000 2.236 88 R HA 0.103 4.443 4.340 -0.000 0.000 0.208 88 R C -0.083 176.301 176.300 0.139 0.000 1.036 88 R CA 0.215 56.374 56.100 0.099 0.000 1.001 88 R CB -0.282 30.072 30.300 0.089 0.000 0.896 88 R HN 0.354 nan 8.270 nan 0.000 0.464 89 K N 1.301 121.684 120.400 -0.029 0.000 2.110 89 K HA 0.334 4.654 4.320 -0.000 0.000 0.263 89 K C -0.809 175.760 176.600 -0.052 0.000 0.975 89 K CA -0.560 55.748 56.287 0.035 0.000 0.895 89 K CB 0.868 33.332 32.500 -0.061 0.000 1.060 89 K HN -0.126 nan 8.250 nan 0.000 0.448 90 F N 2.127 122.047 119.950 -0.050 0.000 2.546 90 F HA 0.304 4.831 4.527 -0.000 0.000 0.320 90 F C -1.691 173.895 175.800 -0.357 0.000 1.076 90 F CA -2.327 55.559 58.000 -0.191 0.000 0.928 90 F CB 1.783 40.528 39.000 -0.426 0.000 1.189 90 F HN 0.305 nan 8.300 nan 0.000 0.465 91 P HA 0.093 nan 4.420 nan 0.000 0.237 91 P C 0.171 177.400 177.300 -0.119 0.000 1.788 91 P CA 0.177 63.221 63.100 -0.093 0.000 1.061 91 P CB -0.133 31.548 31.700 -0.032 0.000 1.967 92 H N -0.057 119.060 119.070 0.079 0.000 2.436 92 H HA -0.026 4.530 4.556 -0.000 0.000 0.294 92 H C 0.946 176.288 175.328 0.023 0.000 1.048 92 H CA 0.723 56.795 56.048 0.040 0.000 1.353 92 H CB 0.022 29.805 29.762 0.035 0.000 1.414 92 H HN 0.360 nan 8.280 nan 0.000 0.536 93 Q N 1.977 121.866 119.800 0.148 0.000 2.281 93 Q HA 0.155 4.495 4.340 -0.000 0.000 0.267 93 Q C -0.778 175.277 176.000 0.092 0.000 1.053 93 Q CA -0.092 55.787 55.803 0.127 0.000 0.905 93 Q CB 0.451 29.263 28.738 0.124 0.000 1.195 93 Q HN -0.039 nan 8.270 nan 0.000 0.398 94 V N 6.328 126.317 119.914 0.125 0.000 2.583 94 V HA 0.257 4.377 4.120 -0.000 0.000 0.287 94 V C 0.162 176.383 176.094 0.212 0.000 1.051 94 V CA -0.372 62.003 62.300 0.125 0.000 1.010 94 V CB 0.766 32.633 31.823 0.073 0.000 0.988 94 V HN 0.717 nan 8.190 nan 0.000 0.478 95 L N 5.848 127.111 121.223 0.066 0.000 2.334 95 L HA 0.675 5.015 4.340 -0.000 0.000 0.276 95 L C 0.163 177.052 176.870 0.031 0.000 1.014 95 L CA -0.685 54.162 54.840 0.011 0.000 0.815 95 L CB 1.650 43.527 42.059 -0.303 0.000 1.268 95 L HN 0.622 nan 8.230 nan 0.000 0.428 96 R N 1.202 121.740 120.500 0.064 0.000 2.893 96 R HA 0.744 5.084 4.340 -0.000 0.000 0.245 96 R C -1.030 175.332 176.300 0.103 0.000 1.192 96 R CA -0.956 55.150 56.100 0.010 0.000 1.077 96 R CB 1.832 32.010 30.300 -0.204 0.000 1.253 96 R HN 0.583 nan 8.270 nan 0.000 0.505 97 E N 0.826 121.046 120.200 0.034 0.000 2.397 97 E HA 0.063 4.413 4.350 -0.000 0.000 0.293 97 E C -1.709 174.893 176.600 0.003 0.000 0.930 97 E CA -0.575 55.858 56.400 0.055 0.000 0.793 97 E CB 1.323 31.095 29.700 0.121 0.000 1.259 97 E HN 0.483 nan 8.360 nan 0.000 0.406 98 N N 4.521 123.208 118.700 -0.021 0.000 2.508 98 N HA 0.101 4.841 4.740 -0.000 0.000 0.253 98 N C -0.976 174.538 175.510 0.006 0.000 1.145 98 N CA 0.027 53.068 53.050 -0.014 0.000 0.973 98 N CB 0.291 38.762 38.487 -0.028 0.000 1.305 98 N HN 0.465 nan 8.380 nan 0.000 0.506 112 G N 1.203 110.010 108.800 0.011 0.000 3.009 112 G HA2 0.191 4.151 3.960 -0.000 0.000 0.183 112 G HA3 0.191 4.151 3.960 -0.000 0.000 0.183 112 G C 0.550 175.454 174.900 0.007 0.000 1.613 112 G CA -0.071 45.033 45.100 0.007 0.000 0.910 112 G HN 0.387 nan 8.290 nan 0.000 0.785 113 M N 1.334 120.938 119.600 0.007 0.000 2.428 113 M HA 0.345 4.825 4.480 -0.000 0.000 0.239 113 M C 0.997 177.307 176.300 0.016 0.000 1.121 113 M CA -0.296 55.009 55.300 0.008 0.000 1.019 113 M CB -0.326 32.276 32.600 0.003 0.000 1.485 113 M HN 0.340 nan 8.290 nan 0.000 0.484 114 R N 1.104 121.614 120.500 0.017 0.000 2.442 114 R HA 0.377 4.717 4.340 -0.000 0.000 0.291 114 R C 0.457 176.776 176.300 0.032 0.000 1.069 114 R CA 0.747 56.860 56.100 0.021 0.000 1.022 114 R CB 0.426 30.736 30.300 0.017 0.000 0.976 114 R HN 0.278 nan 8.270 nan 0.000 0.443 115 A N 3.005 125.848 122.820 0.040 0.000 2.511 115 A HA -0.246 4.074 4.320 -0.000 0.000 0.297 115 A C 1.093 178.724 177.584 0.078 0.000 1.476 115 A CA 1.040 53.111 52.037 0.058 0.000 0.757 115 A CB -1.788 17.241 19.000 0.048 0.000 1.072 115 A HN 1.034 nan 8.150 nan 0.000 0.413 116 A N -0.585 122.281 122.820 0.076 0.000 2.167 116 A HA 0.368 4.688 4.320 -0.000 0.000 0.214 116 A C 0.628 178.257 177.584 0.075 0.000 1.151 116 A CA 0.572 52.644 52.037 0.059 0.000 0.735 116 A CB -0.189 18.828 19.000 0.028 0.000 0.802 116 A HN 1.554 nan 8.150 nan 0.000 0.467 117 F N 1.706 121.650 119.950 -0.010 0.000 2.569 117 F HA 0.334 4.861 4.527 -0.000 0.000 0.395 117 F C 1.266 177.065 175.800 -0.002 0.000 1.028 117 F CA 0.058 58.047 58.000 -0.018 0.000 1.158 117 F CB 0.094 39.085 39.000 -0.015 0.000 1.023 117 F HN 0.183 nan 8.300 nan 0.000 0.547 118 G N 5.678 114.277 108.800 -0.336 0.000 2.684 118 G HA2 0.236 4.196 3.960 -0.000 0.000 0.255 118 G HA3 0.236 4.196 3.960 -0.000 0.000 0.255 118 G C -0.892 173.986 174.900 -0.037 0.000 1.219 118 G CA -0.811 44.194 45.100 -0.158 0.000 0.901 118 G HN 0.835 nan 8.290 nan 0.000 0.548 119 K N -0.978 119.437 120.400 0.026 0.000 2.098 119 K HA 0.555 4.875 4.320 -0.000 0.000 0.258 119 K C -0.730 175.912 176.600 0.069 0.000 0.973 119 K CA -0.978 55.357 56.287 0.080 0.000 0.898 119 K CB 1.501 34.044 32.500 0.072 0.000 1.057 119 K HN 0.115 nan 8.250 nan 0.000 0.447 120 I N 2.705 123.335 120.570 0.100 0.000 2.598 120 I HA -0.107 4.063 4.170 -0.000 0.000 0.284 120 I C 0.863 177.004 176.117 0.040 0.000 1.140 120 I CA 0.194 61.545 61.300 0.086 0.000 1.420 120 I CB 1.207 39.266 38.000 0.098 0.000 1.387 120 I HN 0.706 nan 8.210 nan 0.000 0.553 121 V N 2.776 122.695 119.914 0.008 0.000 3.485 121 V HA 0.811 4.931 4.120 -0.000 0.000 0.280 121 V C 0.544 176.602 176.094 -0.059 0.000 1.495 121 V CA 0.639 62.931 62.300 -0.014 0.000 1.018 121 V CB 0.001 31.824 31.823 -0.000 0.000 0.818 121 V HN 0.856 nan 8.190 nan 0.000 0.436 122 G N 0.390 109.125 108.800 -0.109 0.000 2.428 122 G HA2 0.575 4.535 3.960 -0.000 0.000 0.305 122 G HA3 0.575 4.535 3.960 -0.000 0.000 0.305 122 G C -0.772 174.000 174.900 -0.213 0.000 1.260 122 G CA 0.377 45.371 45.100 -0.176 0.000 0.853 122 G HN 0.977 nan 8.290 nan 0.000 0.480 123 T N -2.996 111.386 114.554 -0.287 0.000 2.843 123 T HA 0.972 5.322 4.350 -0.000 0.000 0.302 123 T C -0.456 174.197 174.700 -0.079 0.000 1.232 123 T CA 0.192 62.180 62.100 -0.186 0.000 1.009 123 T CB 1.666 70.394 68.868 -0.234 0.000 1.254 123 T HN 2.423 nan 8.240 nan 0.000 0.504 124 A N 0.309 123.116 122.820 -0.020 0.000 2.609 124 A HA 0.955 5.275 4.320 -0.000 0.000 0.291 124 A C -0.946 176.655 177.584 0.028 0.000 1.096 124 A CA -0.694 51.356 52.037 0.022 0.000 0.684 124 A CB 1.068 20.089 19.000 0.035 0.000 1.282 124 A HN 1.806 nan 8.150 nan 0.000 0.412 125 A N 0.737 123.571 122.820 0.023 0.000 2.304 125 A HA 0.715 5.035 4.320 -0.000 0.000 0.323 125 A C -0.108 177.501 177.584 0.042 0.000 1.195 125 A CA -0.579 51.474 52.037 0.027 0.000 0.826 125 A CB 0.542 19.535 19.000 -0.011 0.000 1.184 125 A HN 0.686 nan 8.150 nan 0.000 0.496 126 R N 1.689 122.230 120.500 0.068 0.000 2.202 126 R HA 0.456 4.796 4.340 -0.000 0.000 0.334 126 R C -1.204 175.122 176.300 0.044 0.000 1.036 126 R CA -0.233 55.903 56.100 0.059 0.000 0.878 126 R CB 1.205 31.549 30.300 0.073 0.000 1.067 126 R HN 0.461 nan 8.270 nan 0.000 0.457 127 V N 4.395 124.324 119.914 0.025 0.000 2.448 127 V HA 0.162 4.282 4.120 -0.000 0.000 0.295 127 V C -0.124 175.976 176.094 0.011 0.000 1.025 127 V CA -0.951 61.355 62.300 0.011 0.000 0.859 127 V CB 1.800 33.615 31.823 -0.013 0.000 0.988 127 V HN 0.593 nan 8.190 nan 0.000 0.431 128 Q N 2.741 122.548 119.800 0.012 0.000 2.261 128 Q HA 0.553 4.893 4.340 -0.000 0.000 0.252 128 Q C 0.380 176.381 176.000 0.002 0.000 0.915 128 Q CA -0.256 55.553 55.803 0.010 0.000 0.915 128 Q CB 1.633 30.379 28.738 0.014 0.000 1.204 128 Q HN 0.895 nan 8.270 nan 0.000 0.421 129 A N 1.027 123.847 122.820 -0.000 0.000 2.561 129 A HA 0.366 4.686 4.320 -0.000 0.000 0.234 129 A C 1.286 178.867 177.584 -0.004 0.000 1.055 129 A CA 1.061 53.095 52.037 -0.006 0.000 0.756 129 A CB -0.392 18.605 19.000 -0.007 0.000 0.986 129 A HN 1.039 nan 8.150 nan 0.000 0.505 130 G N 0.892 109.687 108.800 -0.008 0.000 2.268 130 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.240 130 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.240 130 G C 0.200 175.098 174.900 -0.003 0.000 1.010 130 G CA 0.463 45.560 45.100 -0.004 0.000 0.618 130 G HN 0.901 nan 8.290 nan 0.000 0.516 131 E N 1.256 121.453 120.200 -0.005 0.000 2.392 131 E HA 0.379 4.729 4.350 -0.000 0.000 0.259 131 E C 0.486 177.074 176.600 -0.019 0.000 1.108 131 E CA -0.008 56.389 56.400 -0.005 0.000 0.916 131 E CB 0.243 29.941 29.700 -0.003 0.000 0.989 131 E HN 0.653 nan 8.360 nan 0.000 0.432 132 Q N 1.947 121.737 119.800 -0.017 0.000 2.331 132 Q HA 0.193 4.533 4.340 -0.000 0.000 0.257 132 Q C 0.160 176.116 176.000 -0.073 0.000 0.957 132 Q CA -0.325 55.457 55.803 -0.035 0.000 0.923 132 Q CB 1.425 30.158 28.738 -0.008 0.000 1.212 132 Q HN 0.430 nan 8.270 nan 0.000 0.443 133 L N 2.295 123.440 121.223 -0.130 0.000 2.084 133 L HA 0.301 4.641 4.340 -0.000 0.000 0.202 133 L C -0.434 176.187 176.870 -0.415 0.000 1.074 133 L CA 1.494 56.166 54.840 -0.279 0.000 0.757 133 L CB 0.357 42.232 42.059 -0.307 0.000 0.918 133 L HN 0.621 nan 8.230 nan 0.000 0.444 134 F N -1.030 118.789 119.950 -0.219 0.000 2.522 134 F HA 0.553 5.080 4.527 -0.000 0.000 0.324 134 F C -0.094 175.603 175.800 -0.171 0.000 1.077 134 F CA -0.707 57.161 58.000 -0.220 0.000 0.944 134 F CB 1.967 40.718 39.000 -0.414 0.000 1.175 134 F HN -0.387 nan 8.300 nan 0.000 0.468 135 T N 1.875 116.549 114.554 0.201 0.000 2.991 135 T HA 0.698 5.048 4.350 -0.000 0.000 0.303 135 T C -1.050 173.625 174.700 -0.042 0.000 1.015 135 T CA -0.650 61.480 62.100 0.050 0.000 1.007 135 T CB 1.471 70.296 68.868 -0.073 0.000 1.034 135 T HN 0.734 nan 8.240 nan 0.000 0.446 136 A N 2.862 125.609 122.820 -0.123 0.000 2.354 136 A HA 0.923 5.243 4.320 -0.000 0.000 0.321 136 A C -1.809 175.437 177.584 -0.563 0.000 1.125 136 A CA -0.738 51.161 52.037 -0.229 0.000 0.799 136 A CB 1.068 19.962 19.000 -0.175 0.000 1.293 136 A HN 0.805 nan 8.150 nan 0.000 0.452 137 Y N -0.067 120.153 120.300 -0.132 0.000 2.346 137 Y HA 0.534 5.084 4.550 -0.000 0.000 0.332 137 Y C 0.384 175.992 175.900 -0.487 0.000 0.985 137 Y CA -0.681 57.245 58.100 -0.290 0.000 1.112 137 Y CB 1.895 40.097 38.460 -0.429 0.000 1.170 137 Y HN 1.032 nan 8.280 nan 0.000 0.447 138 C N 0.130 119.426 119.300 -0.008 0.000 3.340 138 C HA 0.629 5.089 4.460 -0.000 0.000 0.333 138 C C -1.162 174.055 174.990 0.377 0.000 1.464 138 C CA -1.150 57.975 59.018 0.180 0.000 1.337 138 C CB 1.635 29.422 27.740 0.079 0.000 1.740 138 C HN 0.767 nan 8.230 nan 0.000 0.450 139 N N 0.839 119.727 118.700 0.315 0.000 2.479 139 N HA 0.311 5.051 4.740 -0.000 0.000 0.285 139 N C 1.321 176.907 175.510 0.127 0.000 1.075 139 N CA -0.318 52.857 53.050 0.210 0.000 0.967 139 N CB 1.894 40.478 38.487 0.161 0.000 1.137 139 N HN 0.660 nan 8.380 nan 0.000 0.472 140 V N 2.071 122.043 119.914 0.095 0.000 2.481 140 V HA -0.319 3.801 4.120 -0.000 0.000 0.263 140 V C 1.864 177.982 176.094 0.040 0.000 1.108 140 V CA 1.849 64.184 62.300 0.058 0.000 1.113 140 V CB -0.566 31.285 31.823 0.046 0.000 0.684 140 V HN 0.685 nan 8.190 nan 0.000 0.467 141 E N -0.371 119.860 120.200 0.052 0.000 2.112 141 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 141 E C 1.535 178.164 176.600 0.049 0.000 0.979 141 E CA 1.116 57.542 56.400 0.043 0.000 0.814 141 E CB -0.179 29.555 29.700 0.056 0.000 0.762 141 E HN 0.661 nan 8.360 nan 0.000 0.460 142 D N 0.634 121.086 120.400 0.087 0.000 2.349 142 D HA 0.055 4.695 4.640 -0.000 0.000 0.224 142 D C 1.540 177.851 176.300 0.019 0.000 1.029 142 D CA 0.228 54.307 54.000 0.131 0.000 0.879 142 D CB 0.260 41.140 40.800 0.132 0.000 0.906 142 D HN 0.091 nan 8.370 nan 0.000 0.528 143 A N 1.230 124.036 122.820 -0.022 0.000 1.940 143 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 143 A C 2.031 179.545 177.584 -0.118 0.000 1.176 143 A CA 1.216 53.214 52.037 -0.064 0.000 0.631 143 A CB -0.110 18.868 19.000 -0.037 0.000 0.814 143 A HN 0.006 nan 8.150 nan 0.000 0.446 144 E N -0.507 119.593 120.200 -0.167 0.000 2.274 144 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 144 E C 1.743 178.205 176.600 -0.230 0.000 0.996 144 E CA 0.806 57.078 56.400 -0.214 0.000 0.840 144 E CB -0.431 29.113 29.700 -0.260 0.000 0.772 144 E HN 0.749 nan 8.360 nan 0.000 0.491 145 H N -0.061 118.958 119.070 -0.085 0.000 2.343 145 H HA -0.002 4.554 4.556 -0.000 0.000 0.303 145 H C 2.260 177.502 175.328 -0.142 0.000 1.068 145 H CA 1.075 57.083 56.048 -0.067 0.000 1.359 145 H CB -0.473 29.205 29.762 -0.140 0.000 1.402 145 H HN 0.024 nan 8.280 nan 0.000 0.515 146 V N 1.549 121.372 119.914 -0.151 0.000 2.594 146 V HA -0.208 3.912 4.120 -0.000 0.000 0.253 146 V C 1.954 177.710 176.094 -0.563 0.000 1.069 146 V CA 1.695 63.732 62.300 -0.438 0.000 1.082 146 V CB -0.281 31.260 31.823 -0.471 0.000 0.680 146 V HN 0.269 nan 8.190 nan 0.000 0.469 147 K N -0.295 119.924 120.400 -0.302 0.000 2.103 147 K HA -0.154 4.166 4.320 -0.000 0.000 0.204 147 K C 2.117 178.627 176.600 -0.151 0.000 1.052 147 K CA 1.496 57.669 56.287 -0.191 0.000 0.945 147 K CB -0.096 32.347 32.500 -0.096 0.000 0.722 147 K HN 0.463 nan 8.250 nan 0.000 0.443 148 E N 1.118 121.227 120.200 -0.153 0.000 2.208 148 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 148 E C 1.624 178.033 176.600 -0.319 0.000 0.988 148 E CA 1.085 57.365 56.400 -0.200 0.000 0.828 148 E CB -0.017 29.601 29.700 -0.136 0.000 0.763 148 E HN 0.268 nan 8.360 nan 0.000 0.478 149 A N -0.119 122.558 122.820 -0.239 0.000 1.898 149 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 149 A C 2.153 179.658 177.584 -0.133 0.000 1.181 149 A CA 1.094 53.001 52.037 -0.217 0.000 0.620 149 A CB -0.856 18.030 19.000 -0.189 0.000 0.819 149 A HN 0.420 nan 8.150 nan 0.000 0.442 150 F N -0.834 118.955 119.950 -0.269 0.000 2.206 150 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 150 F C 2.613 178.154 175.800 -0.432 0.000 1.090 150 F CA 0.815 58.653 58.000 -0.270 0.000 1.323 150 F CB -0.070 38.856 39.000 -0.124 0.000 1.028 150 F HN 0.186 nan 8.300 nan 0.000 0.492 151 R N 1.183 121.503 120.500 -0.300 0.000 2.193 151 R HA -0.134 4.206 4.340 -0.000 0.000 0.229 151 R C 1.985 177.743 176.300 -0.905 0.000 1.110 151 R CA 1.079 56.703 56.100 -0.793 0.000 0.988 151 R CB -0.089 29.990 30.300 -0.368 0.000 0.871 151 R HN 0.299 nan 8.270 nan 0.000 0.458 152 R N -0.803 119.394 120.500 -0.504 0.000 2.112 152 R HA 0.099 4.439 4.340 -0.000 0.000 0.216 152 R C 2.272 178.397 176.300 -0.292 0.000 1.080 152 R CA 0.810 56.688 56.100 -0.370 0.000 0.996 152 R CB -0.108 30.017 30.300 -0.292 0.000 0.902 152 R HN 0.134 nan 8.270 nan 0.000 0.449 153 A N 1.653 124.316 122.820 -0.262 0.000 1.902 153 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 153 A C 1.930 179.496 177.584 -0.029 0.000 1.181 153 A CA 1.373 53.309 52.037 -0.168 0.000 0.623 153 A CB -0.712 18.113 19.000 -0.293 0.000 0.818 153 A HN 0.539 nan 8.150 nan 0.000 0.443 154 Y N -0.725 119.560 120.300 -0.024 0.000 2.632 154 Y HA 0.140 4.690 4.550 -0.000 0.000 0.301 154 Y C 1.318 177.213 175.900 -0.008 0.000 1.172 154 Y CA 0.196 58.291 58.100 -0.008 0.000 1.328 154 Y CB -1.020 37.432 38.460 -0.014 0.000 1.016 154 Y HN 0.229 nan 8.280 nan 0.000 0.529 155 N N 0.971 119.777 118.700 0.177 0.000 2.398 155 N HA -0.004 4.736 4.740 -0.000 0.000 0.188 155 N C 0.485 176.041 175.510 0.077 0.000 1.122 155 N CA 0.377 53.520 53.050 0.154 0.000 0.866 155 N CB 0.108 38.605 38.487 0.017 0.000 0.970 155 N HN 0.531 nan 8.380 nan 0.000 0.462 156 K N 0.586 121.024 120.400 0.063 0.000 2.478 156 K HA 0.277 4.597 4.320 -0.000 0.000 0.205 156 K C 0.130 176.763 176.600 0.055 0.000 1.033 156 K CA 0.036 56.347 56.287 0.041 0.000 1.091 156 K CB 0.824 33.331 32.500 0.013 0.000 0.844 156 K HN 0.181 nan 8.250 nan 0.000 0.507 157 I N -4.466 116.150 120.570 0.077 0.000 2.934 157 I HA 0.332 4.502 4.170 -0.000 0.000 0.306 157 I C 0.966 177.114 176.117 0.052 0.000 1.110 157 I CA -0.982 60.355 61.300 0.063 0.000 1.019 157 I CB 1.910 39.954 38.000 0.073 0.000 1.227 157 I HN -0.276 nan 8.210 nan 0.000 0.434 158 T N 1.478 116.054 114.554 0.036 0.000 2.607 158 T HA -0.027 4.323 4.350 -0.000 0.000 0.267 158 T C -1.222 173.484 174.700 0.010 0.000 1.049 158 T CA 1.657 63.771 62.100 0.024 0.000 1.162 158 T CB -1.454 67.427 68.868 0.023 0.000 0.863 158 T HN 0.648 nan 8.240 nan 0.000 0.424 159 P HA 0.321 nan 4.420 nan 0.000 0.274 159 P C -0.670 176.598 177.300 -0.053 0.000 1.256 159 P CA -0.141 62.947 63.100 -0.022 0.000 0.795 159 P CB 0.680 32.368 31.700 -0.020 0.000 1.038 160 S N -0.599 115.046 115.700 -0.091 0.000 2.632 160 S HA 0.480 4.950 4.470 -0.000 0.000 0.271 160 S C 0.062 174.555 174.600 -0.178 0.000 1.260 160 S CA -0.336 57.756 58.200 -0.180 0.000 1.010 160 S CB 0.306 63.413 63.200 -0.156 0.000 0.965 160 S HN 0.547 nan 8.310 nan 0.000 0.534 161 C N 0.892 120.017 119.300 -0.291 0.000 3.213 161 C HA 0.665 5.125 4.460 -0.000 0.000 0.319 161 C C -0.333 174.564 174.990 -0.154 0.000 1.386 161 C CA -1.113 57.803 59.018 -0.170 0.000 1.494 161 C CB 1.476 29.172 27.740 -0.072 0.000 1.905 161 C HN 0.830 nan 8.230 nan 0.000 0.456 162 R N 0.603 121.071 120.500 -0.053 0.000 2.534 162 R HA 0.631 4.971 4.340 -0.000 0.000 0.301 162 R C -1.277 175.055 176.300 0.052 0.000 0.961 162 R CA -0.382 55.712 56.100 -0.009 0.000 0.871 162 R CB 1.288 31.584 30.300 -0.007 0.000 1.170 162 R HN 0.598 nan 8.270 nan 0.000 0.446 163 I N 2.703 123.338 120.570 0.109 0.000 2.276 163 I HA 0.065 4.235 4.170 -0.000 0.000 0.290 163 I C -0.163 176.030 176.117 0.127 0.000 1.109 163 I CA -0.201 61.209 61.300 0.182 0.000 1.229 163 I CB 0.506 38.657 38.000 0.252 0.000 1.452 163 I HN 0.448 nan 8.210 nan 0.000 0.497 164 D N 4.860 125.322 120.400 0.103 0.000 2.249 164 D HA 0.108 4.748 4.640 -0.000 0.000 0.246 164 D C -0.424 175.926 176.300 0.082 0.000 1.114 164 D CA 0.056 54.100 54.000 0.073 0.000 0.854 164 D CB 1.725 42.555 40.800 0.049 0.000 1.132 164 D HN 0.283 nan 8.370 nan 0.000 0.461 165 S N 2.630 118.368 115.700 0.063 0.000 2.457 165 S HA 0.405 4.875 4.470 -0.000 0.000 0.289 165 S C 0.433 175.063 174.600 0.050 0.000 1.163 165 S CA -0.483 57.749 58.200 0.054 0.000 1.078 165 S CB 0.939 64.164 63.200 0.040 0.000 0.987 165 S HN 0.456 nan 8.310 nan 0.000 0.482 166 S N 4.906 120.638 115.700 0.053 0.000 3.171 166 S HA 0.373 4.843 4.470 -0.000 0.000 0.170 166 S C -2.395 172.245 174.600 0.066 0.000 0.773 166 S CA -0.435 57.800 58.200 0.059 0.000 1.114 166 S CB -1.009 62.231 63.200 0.067 0.000 0.657 166 S HN 0.559 nan 8.310 nan 0.000 0.624 167 P HA 0.419 nan 4.420 nan 0.000 0.259 167 P C -1.407 175.941 177.300 0.081 0.000 1.211 167 P CA 0.678 63.831 63.100 0.088 0.000 0.810 167 P CB 0.197 31.968 31.700 0.118 0.000 0.815 168 A N 3.558 126.415 122.820 0.062 0.000 1.476 168 A HA 0.442 4.762 4.320 -0.000 0.000 0.244 168 A C 0.411 178.019 177.584 0.039 0.000 1.127 168 A CA -0.275 51.793 52.037 0.053 0.000 0.900 168 A CB -0.424 18.607 19.000 0.051 0.000 0.969 168 A HN 0.444 nan 8.150 nan 0.000 0.390 169 G N 0.800 109.621 108.800 0.036 0.000 3.959 169 G HA2 0.361 4.321 3.960 -0.000 0.000 0.298 169 G HA3 0.361 4.321 3.960 -0.000 0.000 0.298 169 G C -0.078 174.836 174.900 0.024 0.000 1.211 169 G CA -0.256 44.861 45.100 0.028 0.000 1.001 169 G HN 0.663 nan 8.290 nan 0.000 0.561 170 N N 1.113 119.827 118.700 0.024 0.000 3.234 170 N HA 0.498 5.238 4.740 -0.000 0.000 0.272 170 N C 0.218 175.736 175.510 0.013 0.000 1.254 170 N CA -0.339 52.723 53.050 0.020 0.000 1.087 170 N CB 1.271 39.773 38.487 0.024 0.000 1.356 170 N HN 0.324 nan 8.380 nan 0.000 0.511 171 A N 0.000 122.827 122.820 0.011 0.000 2.254 171 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 171 A CA 0.000 52.041 52.037 0.006 0.000 0.836 171 A CB 0.000 19.005 19.000 0.008 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486