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 2xld_1_A DATA FIRST_RESID 2 DATA SEQUENCE FAKPEDAVKY RQSALTLMAS HFGRMTPVVK GQAPYDAAQI KANVEVLKTL DATA SEQUENCE SALPWAAFGP GTEGGDARPE IWSDAASFKQ KQQAFQDNIV KLSAAADAGD DATA SEQUENCE LDKLRAAFGD VGASCKACHD AYQK 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.771 175.800 -0.049 0.000 0.967 2 F CA 0.000 57.957 58.000 -0.071 0.000 1.383 2 F CB 0.000 38.947 39.000 -0.088 0.000 1.145 3 A N 2.243 125.138 122.820 0.124 0.000 1.969 3 A HA 0.102 4.423 4.320 0.001 0.000 0.218 3 A C 0.639 178.256 177.584 0.054 0.000 1.169 3 A CA 1.351 53.423 52.037 0.059 0.000 0.635 3 A CB -0.045 18.978 19.000 0.039 0.000 0.810 3 A HN 0.601 nan 8.150 nan 0.000 0.445 4 K N -1.989 118.451 120.400 0.066 0.000 2.508 4 K HA 0.380 4.701 4.320 0.001 0.000 0.260 4 K C -2.381 174.223 176.600 0.008 0.000 0.949 4 K CA -2.028 54.273 56.287 0.023 0.000 0.834 4 K CB 2.179 34.680 32.500 0.002 0.000 1.365 4 K HN -0.257 nan 8.250 nan 0.000 0.437 5 P HA -0.239 nan 4.420 nan 0.000 0.217 5 P C 0.845 178.063 177.300 -0.136 0.000 1.148 5 P CA 1.443 64.489 63.100 -0.091 0.000 0.834 5 P CB 0.431 32.061 31.700 -0.116 0.000 0.783 6 E N 0.027 120.166 120.200 -0.101 0.000 2.204 6 E HA -0.157 4.194 4.350 0.001 0.000 0.194 6 E C 1.573 178.096 176.600 -0.127 0.000 0.989 6 E CA 1.053 57.390 56.400 -0.106 0.000 0.824 6 E CB -0.847 28.813 29.700 -0.066 0.000 0.756 6 E HN 0.174 nan 8.360 nan 0.000 0.477 7 D N -0.262 120.074 120.400 -0.106 0.000 2.144 7 D HA -0.127 4.513 4.640 0.001 0.000 0.200 7 D C 1.688 177.719 176.300 -0.448 0.000 0.978 7 D CA 1.363 55.303 54.000 -0.099 0.000 0.833 7 D CB -0.218 40.645 40.800 0.107 0.000 0.961 7 D HN 0.315 nan 8.370 nan 0.000 0.470 8 A N 0.787 123.139 122.820 -0.781 0.000 1.930 8 A HA -0.110 4.210 4.320 0.001 0.000 0.217 8 A C 2.548 179.754 177.584 -0.632 0.000 1.175 8 A CA 0.976 52.232 52.037 -1.301 0.000 0.627 8 A CB -0.624 17.853 19.000 -0.872 0.000 0.815 8 A HN 0.129 nan 8.150 nan 0.000 0.443 9 V N 0.265 119.954 119.914 -0.375 0.000 2.307 9 V HA -0.219 3.902 4.120 0.001 0.000 0.245 9 V C 3.185 179.164 176.094 -0.191 0.000 1.045 9 V CA 2.632 64.784 62.300 -0.248 0.000 1.024 9 V CB -1.188 30.544 31.823 -0.152 0.000 0.651 9 V HN 0.720 nan 8.190 nan 0.000 0.449 10 K N -0.519 119.787 120.400 -0.155 0.000 2.057 10 K HA -0.258 4.063 4.320 0.001 0.000 0.207 10 K C 2.051 178.604 176.600 -0.077 0.000 1.049 10 K CA 1.968 58.201 56.287 -0.090 0.000 0.931 10 K CB -1.247 31.224 32.500 -0.048 0.000 0.714 10 K HN 0.656 nan 8.250 nan 0.000 0.440 11 Y N 2.125 122.284 120.300 -0.235 0.000 2.145 11 Y HA -0.276 4.274 4.550 0.000 0.000 0.286 11 Y C 2.556 178.346 175.900 -0.184 0.000 1.145 11 Y CA 2.626 60.625 58.100 -0.167 0.000 1.148 11 Y CB -0.067 38.291 38.460 -0.170 0.000 0.981 11 Y HN 0.383 nan 8.280 nan 0.000 0.507 12 R N 0.077 120.538 120.500 -0.064 0.000 2.092 12 R HA -0.163 4.178 4.340 0.001 0.000 0.231 12 R C 1.956 178.160 176.300 -0.161 0.000 1.119 12 R CA 1.792 57.795 56.100 -0.161 0.000 0.970 12 R CB -0.881 29.173 30.300 -0.409 0.000 0.864 12 R HN 0.449 nan 8.270 nan 0.000 0.440 13 Q N 0.958 120.679 119.800 -0.133 0.000 2.124 13 Q HA -0.065 4.276 4.340 0.001 0.000 0.202 13 Q C 2.219 178.163 176.000 -0.094 0.000 0.977 13 Q CA 1.996 57.752 55.803 -0.080 0.000 0.850 13 Q CB 0.057 28.758 28.738 -0.062 0.000 0.901 13 Q HN 0.386 nan 8.270 nan 0.000 0.429 14 S N 0.577 116.192 115.700 -0.141 0.000 2.368 14 S HA -0.133 4.337 4.470 0.001 0.000 0.224 14 S C 2.044 176.538 174.600 -0.175 0.000 1.029 14 S CA 0.949 59.059 58.200 -0.149 0.000 0.988 14 S CB -0.241 62.852 63.200 -0.178 0.000 0.838 14 S HN 0.498 nan 8.310 nan 0.000 0.462 15 A N 1.422 124.074 122.820 -0.280 0.000 1.902 15 A HA -0.030 4.291 4.320 0.001 0.000 0.217 15 A C 2.110 179.624 177.584 -0.117 0.000 1.181 15 A CA 1.230 53.120 52.037 -0.245 0.000 0.623 15 A CB -0.743 18.054 19.000 -0.338 0.000 0.818 15 A HN 0.451 nan 8.150 nan 0.000 0.443 16 L N -0.878 120.287 121.223 -0.097 0.000 2.093 16 L HA -0.140 4.201 4.340 0.001 0.000 0.208 16 L C 2.788 179.670 176.870 0.020 0.000 1.085 16 L CA 1.621 56.448 54.840 -0.023 0.000 0.755 16 L CB -0.852 41.218 42.059 0.017 0.000 0.904 16 L HN 0.337 nan 8.230 nan 0.000 0.435 17 T N 0.167 114.721 114.554 0.001 0.000 2.684 17 T HA -0.207 4.144 4.350 0.001 0.000 0.267 17 T C 1.876 176.608 174.700 0.053 0.000 1.036 17 T CA 1.396 63.509 62.100 0.022 0.000 1.148 17 T CB -0.237 68.630 68.868 -0.001 0.000 0.863 17 T HN 0.044 nan 8.240 nan 0.000 0.436 18 L N 0.387 121.639 121.223 0.049 0.000 2.017 18 L HA 0.060 4.400 4.340 0.001 0.000 0.208 18 L C 2.548 179.550 176.870 0.220 0.000 1.073 18 L CA 1.562 56.481 54.840 0.131 0.000 0.745 18 L CB -0.668 41.450 42.059 0.098 0.000 0.894 18 L HN 0.268 nan 8.230 nan 0.000 0.432 19 M N -1.545 118.149 119.600 0.157 0.000 2.088 19 M HA -0.338 4.143 4.480 0.001 0.000 0.256 19 M C 2.264 178.711 176.300 0.246 0.000 1.071 19 M CA 2.272 57.694 55.300 0.204 0.000 1.097 19 M CB -0.411 32.276 32.600 0.144 0.000 1.315 19 M HN 0.376 nan 8.290 nan 0.000 0.406 20 A N -1.236 121.694 122.820 0.183 0.000 1.908 20 A HA -0.203 4.117 4.320 0.001 0.000 0.218 20 A C 2.182 179.890 177.584 0.206 0.000 1.181 20 A CA 2.321 54.480 52.037 0.202 0.000 0.627 20 A CB -0.985 18.098 19.000 0.138 0.000 0.818 20 A HN 0.537 nan 8.150 nan 0.000 0.445 21 S N -1.394 114.385 115.700 0.131 0.000 2.368 21 S HA -0.174 4.296 4.470 0.001 0.000 0.224 21 S C 1.978 176.552 174.600 -0.043 0.000 1.029 21 S CA 1.230 59.440 58.200 0.017 0.000 0.988 21 S CB -0.598 62.562 63.200 -0.065 0.000 0.838 21 S HN 0.723 nan 8.310 nan 0.000 0.462 22 H N -0.976 118.187 119.070 0.153 0.000 2.462 22 H HA -0.014 4.542 4.556 0.001 0.000 0.292 22 H C 1.865 177.335 175.328 0.237 0.000 1.049 22 H CA 1.365 57.512 56.048 0.164 0.000 1.334 22 H CB -0.313 29.535 29.762 0.143 0.000 1.404 22 H HN 0.541 nan 8.280 nan 0.000 0.544 23 F N 1.100 121.181 119.950 0.219 0.000 2.094 23 F HA 0.044 4.572 4.527 0.001 0.000 0.291 23 F C 2.607 178.578 175.800 0.286 0.000 1.109 23 F CA 1.388 59.525 58.000 0.229 0.000 1.221 23 F CB -0.611 38.468 39.000 0.133 0.000 1.014 23 F HN 0.018 nan 8.300 nan 0.000 0.473 24 G N 0.774 109.696 108.800 0.203 0.000 2.448 24 G HA2 -0.270 3.691 3.960 0.001 0.000 0.219 24 G HA3 -0.270 3.691 3.960 0.001 0.000 0.219 24 G C 1.643 176.566 174.900 0.039 0.000 1.127 24 G CA 0.744 45.911 45.100 0.113 0.000 0.766 24 G HN 0.514 nan 8.290 nan 0.000 0.552 25 R N -0.257 120.255 120.500 0.019 0.000 2.237 25 R HA 0.157 4.497 4.340 0.001 0.000 0.219 25 R C 2.011 178.284 176.300 -0.046 0.000 1.080 25 R CA 1.063 57.150 56.100 -0.023 0.000 0.995 25 R CB -0.396 29.872 30.300 -0.053 0.000 0.875 25 R HN 0.354 nan 8.270 nan 0.000 0.462 26 M N 0.837 120.398 119.600 -0.064 0.000 2.558 26 M HA 0.046 4.527 4.480 0.001 0.000 0.255 26 M C 1.286 177.352 176.300 -0.390 0.000 1.113 26 M CA 0.947 56.135 55.300 -0.187 0.000 1.097 26 M CB 0.106 32.601 32.600 -0.175 0.000 1.426 26 M HN 0.127 nan 8.290 nan 0.000 0.488 27 T N 1.556 115.938 114.554 -0.286 0.000 2.653 27 T HA -0.118 4.233 4.350 0.001 0.000 0.268 27 T C -0.800 173.761 174.700 -0.231 0.000 1.035 27 T CA 1.493 63.421 62.100 -0.287 0.000 1.154 27 T CB -1.422 67.432 68.868 -0.024 0.000 0.862 27 T HN 0.258 nan 8.240 nan 0.000 0.441 28 P HA 0.038 nan 4.420 nan 0.000 0.219 28 P C 1.611 178.839 177.300 -0.121 0.000 1.150 28 P CA 0.465 63.504 63.100 -0.102 0.000 0.814 28 P CB -0.213 31.450 31.700 -0.062 0.000 0.787 29 V N -0.429 119.396 119.914 -0.148 0.000 2.307 29 V HA -0.181 3.939 4.120 0.001 0.000 0.245 29 V C 2.493 178.464 176.094 -0.205 0.000 1.045 29 V CA 1.640 63.866 62.300 -0.125 0.000 1.024 29 V CB -1.311 30.469 31.823 -0.071 0.000 0.651 29 V HN -0.045 nan 8.190 nan 0.000 0.449 30 V N -0.031 119.669 119.914 -0.357 0.000 2.392 30 V HA -0.276 3.845 4.120 0.001 0.000 0.249 30 V C 2.292 178.243 176.094 -0.239 0.000 1.059 30 V CA 1.999 64.059 62.300 -0.399 0.000 1.051 30 V CB -0.716 30.664 31.823 -0.737 0.000 0.658 30 V HN 0.554 nan 8.190 nan 0.000 0.455 31 K N -0.451 119.835 120.400 -0.189 0.000 2.459 31 K HA 0.192 4.512 4.320 0.001 0.000 0.193 31 K C 1.541 178.092 176.600 -0.081 0.000 1.030 31 K CA 0.689 56.911 56.287 -0.108 0.000 1.026 31 K CB 0.157 32.609 32.500 -0.079 0.000 0.809 31 K HN 0.578 nan 8.250 nan 0.000 0.504 32 G N 1.579 110.327 108.800 -0.088 0.000 2.179 32 G HA2 -0.338 3.622 3.960 0.001 0.000 0.260 32 G HA3 -0.338 3.622 3.960 0.001 0.000 0.260 32 G C 0.711 175.590 174.900 -0.036 0.000 0.977 32 G CA 0.460 45.527 45.100 -0.055 0.000 0.641 32 G HN 0.399 nan 8.290 nan 0.000 0.533 33 Q N -0.178 119.596 119.800 -0.042 0.000 2.311 33 Q HA 0.497 4.838 4.340 0.001 0.000 0.203 33 Q C 1.350 177.336 176.000 -0.024 0.000 0.954 33 Q CA 1.121 56.906 55.803 -0.030 0.000 0.885 33 Q CB 0.247 28.966 28.738 -0.031 0.000 0.963 33 Q HN 0.960 nan 8.270 nan 0.000 0.471 34 A N 1.237 124.041 122.820 -0.026 0.000 2.413 34 A HA 0.609 4.930 4.320 0.001 0.000 0.307 34 A C -2.590 174.997 177.584 0.004 0.000 1.087 34 A CA -1.772 50.257 52.037 -0.014 0.000 0.750 34 A CB 0.829 19.816 19.000 -0.021 0.000 1.296 34 A HN -0.124 nan 8.150 nan 0.000 0.423 35 P HA 0.146 nan 4.420 nan 0.000 0.272 35 P C -1.283 176.067 177.300 0.084 0.000 1.223 35 P CA 0.146 63.268 63.100 0.036 0.000 0.784 35 P CB 0.244 31.951 31.700 0.012 0.000 0.923 36 Y N 2.052 122.328 120.300 -0.039 0.000 2.404 36 Y HA 0.320 4.871 4.550 0.001 0.000 0.344 36 Y C -0.495 175.390 175.900 -0.026 0.000 0.970 36 Y CA -1.095 56.981 58.100 -0.039 0.000 1.180 36 Y CB 0.163 38.599 38.460 -0.041 0.000 1.138 36 Y HN 0.217 nan 8.280 nan 0.000 0.510 37 D N 5.066 125.232 120.400 -0.390 0.000 2.441 37 D HA 0.345 4.985 4.640 0.001 0.000 0.231 37 D C 0.565 176.507 176.300 -0.595 0.000 1.073 37 D CA 0.053 53.803 54.000 -0.416 0.000 0.850 37 D CB 1.705 42.400 40.800 -0.175 0.000 1.062 37 D HN 0.722 nan 8.370 nan 0.000 0.524 38 A N 3.824 126.178 122.820 -0.777 0.000 1.940 38 A HA -0.046 4.275 4.320 0.001 0.000 0.219 38 A C 2.056 179.526 177.584 -0.189 0.000 1.176 38 A CA 1.887 53.598 52.037 -0.543 0.000 0.631 38 A CB -0.462 18.344 19.000 -0.324 0.000 0.814 38 A HN 0.637 nan 8.150 nan 0.000 0.446 39 A N -0.852 121.876 122.820 -0.152 0.000 1.930 39 A HA -0.186 4.135 4.320 0.001 0.000 0.217 39 A C 2.194 179.752 177.584 -0.044 0.000 1.175 39 A CA 1.727 53.722 52.037 -0.070 0.000 0.627 39 A CB -0.551 18.413 19.000 -0.060 0.000 0.815 39 A HN 0.680 nan 8.150 nan 0.000 0.443 40 Q N -0.497 119.266 119.800 -0.062 0.000 2.020 40 Q HA -0.170 4.171 4.340 0.001 0.000 0.202 40 Q C 1.889 177.899 176.000 0.018 0.000 0.982 40 Q CA 1.801 57.591 55.803 -0.022 0.000 0.838 40 Q CB -0.190 28.529 28.738 -0.032 0.000 0.899 40 Q HN 0.527 nan 8.270 nan 0.000 0.423 41 I N 1.263 121.846 120.570 0.022 0.000 2.252 41 I HA -0.243 3.927 4.170 0.001 0.000 0.245 41 I C 2.409 178.581 176.117 0.091 0.000 1.102 41 I CA 1.474 62.830 61.300 0.094 0.000 1.385 41 I CB -1.140 36.978 38.000 0.197 0.000 1.064 41 I HN 0.341 nan 8.210 nan 0.000 0.414 42 K N 1.327 121.765 120.400 0.063 0.000 2.032 42 K HA -0.190 4.131 4.320 0.001 0.000 0.209 42 K C 2.210 178.841 176.600 0.051 0.000 1.048 42 K CA 1.809 58.130 56.287 0.057 0.000 0.927 42 K CB -0.034 32.487 32.500 0.036 0.000 0.712 42 K HN 0.222 nan 8.250 nan 0.000 0.441 43 A N 1.241 124.085 122.820 0.041 0.000 1.902 43 A HA -0.232 4.088 4.320 0.001 0.000 0.217 43 A C 1.922 179.542 177.584 0.060 0.000 1.181 43 A CA 2.069 54.130 52.037 0.040 0.000 0.623 43 A CB -0.929 18.089 19.000 0.031 0.000 0.818 43 A HN 0.573 nan 8.150 nan 0.000 0.443 44 N N -0.254 118.500 118.700 0.089 0.000 2.188 44 N HA -0.117 4.623 4.740 0.001 0.000 0.184 44 N C 1.382 176.973 175.510 0.136 0.000 1.018 44 N CA 1.702 54.837 53.050 0.141 0.000 0.858 44 N CB -0.246 38.344 38.487 0.171 0.000 0.989 44 N HN 0.148 nan 8.380 nan 0.000 0.426 45 V N 0.725 120.712 119.914 0.121 0.000 2.515 45 V HA -0.133 3.987 4.120 0.001 0.000 0.250 45 V C 1.941 178.081 176.094 0.077 0.000 1.058 45 V CA 1.516 63.888 62.300 0.121 0.000 1.064 45 V CB -0.562 31.335 31.823 0.123 0.000 0.675 45 V HN 0.372 nan 8.190 nan 0.000 0.461 46 E N -0.009 120.223 120.200 0.052 0.000 2.085 46 E HA -0.191 4.159 4.350 0.001 0.000 0.194 46 E C 2.238 178.841 176.600 0.005 0.000 0.994 46 E CA 1.566 57.983 56.400 0.028 0.000 0.801 46 E CB -0.220 29.493 29.700 0.022 0.000 0.743 46 E HN 0.463 nan 8.360 nan 0.000 0.453 47 V N 1.232 121.133 119.914 -0.022 0.000 2.358 47 V HA -0.228 3.892 4.120 0.001 0.000 0.246 47 V C 2.250 178.282 176.094 -0.103 0.000 1.047 47 V CA 1.333 63.565 62.300 -0.114 0.000 1.035 47 V CB -0.374 31.285 31.823 -0.273 0.000 0.658 47 V HN 0.236 nan 8.190 nan 0.000 0.452 48 L N 0.548 121.767 121.223 -0.008 0.000 2.046 48 L HA -0.164 4.176 4.340 0.001 0.000 0.208 48 L C 2.408 179.326 176.870 0.080 0.000 1.077 48 L CA 2.130 57.025 54.840 0.092 0.000 0.747 48 L CB -0.843 41.339 42.059 0.205 0.000 0.896 48 L HN 0.276 nan 8.230 nan 0.000 0.432 49 K N -1.327 119.105 120.400 0.053 0.000 2.026 49 K HA -0.171 4.149 4.320 0.001 0.000 0.208 49 K C 1.870 178.498 176.600 0.046 0.000 1.048 49 K CA 1.930 58.240 56.287 0.038 0.000 0.929 49 K CB -0.241 32.273 32.500 0.023 0.000 0.713 49 K HN 0.400 nan 8.250 nan 0.000 0.439 50 T N 2.228 116.799 114.554 0.028 0.000 2.684 50 T HA -0.147 4.204 4.350 0.001 0.000 0.267 50 T C 1.866 176.593 174.700 0.044 0.000 1.036 50 T CA 1.565 63.682 62.100 0.029 0.000 1.148 50 T CB -0.187 68.683 68.868 0.003 0.000 0.863 50 T HN 0.178 nan 8.240 nan 0.000 0.436 51 L N 0.723 121.964 121.223 0.029 0.000 2.083 51 L HA -0.082 4.258 4.340 0.001 0.000 0.209 51 L C 2.769 179.694 176.870 0.092 0.000 1.083 51 L CA 0.982 55.843 54.840 0.034 0.000 0.752 51 L CB -0.519 41.555 42.059 0.025 0.000 0.899 51 L HN 0.209 nan 8.230 nan 0.000 0.433 52 S N -0.418 115.385 115.700 0.173 0.000 2.474 52 S HA -0.040 4.431 4.470 0.001 0.000 0.235 52 S C 1.919 176.788 174.600 0.448 0.000 0.997 52 S CA 0.899 59.316 58.200 0.363 0.000 0.949 52 S CB -0.063 63.323 63.200 0.309 0.000 0.766 52 S HN 0.477 nan 8.310 nan 0.000 0.517 53 A N 0.483 123.460 122.820 0.262 0.000 2.178 53 A HA 0.294 4.615 4.320 0.001 0.000 0.211 53 A C 1.787 179.470 177.584 0.164 0.000 1.157 53 A CA 0.337 52.547 52.037 0.289 0.000 0.780 53 A CB -0.222 18.889 19.000 0.185 0.000 0.828 53 A HN 0.458 nan 8.150 nan 0.000 0.476 54 L N -0.775 120.457 121.223 0.015 0.000 2.202 54 L HA 0.016 4.357 4.340 0.001 0.000 0.205 54 L C -0.712 176.100 176.870 -0.096 0.000 1.083 54 L CA 0.525 55.379 54.840 0.024 0.000 0.790 54 L CB -1.204 40.898 42.059 0.071 0.000 0.942 54 L HN 0.159 nan 8.230 nan 0.000 0.452 55 P HA -0.154 nan 4.420 nan 0.000 0.220 55 P C 0.982 178.156 177.300 -0.209 0.000 1.148 55 P CA 1.389 64.165 63.100 -0.541 0.000 0.803 55 P CB -0.061 30.985 31.700 -1.091 0.000 0.782 56 W N 0.163 121.715 121.300 0.421 0.000 2.436 56 W HA 0.075 4.736 4.660 0.002 0.000 0.284 56 W C 2.360 179.130 176.519 0.419 0.000 1.225 56 W CA 0.452 58.075 57.345 0.462 0.000 1.271 56 W CB -1.243 28.359 29.460 0.237 0.000 1.114 56 W HN -0.152 nan 8.180 nan 0.000 0.559 57 A N 0.626 123.669 122.820 0.372 0.000 2.216 57 A HA 0.202 4.523 4.320 0.001 0.000 0.214 57 A C 1.878 179.610 177.584 0.246 0.000 1.160 57 A CA 1.465 53.664 52.037 0.269 0.000 0.725 57 A CB -0.739 18.362 19.000 0.168 0.000 0.784 57 A HN 0.195 nan 8.150 nan 0.000 0.472 58 A N -1.876 121.058 122.820 0.190 0.000 2.430 58 A HA 0.521 4.842 4.320 0.001 0.000 0.243 58 A C 0.409 177.866 177.584 -0.211 0.000 1.254 58 A CA -0.227 51.792 52.037 -0.030 0.000 0.914 58 A CB -0.240 18.655 19.000 -0.176 0.000 0.998 58 A HN 0.336 nan 8.150 nan 0.000 0.515 59 F N 0.653 120.717 119.950 0.190 0.000 2.916 59 F HA 0.352 4.880 4.527 0.002 0.000 0.294 59 F C 1.540 177.529 175.800 0.315 0.000 1.189 59 F CA -0.603 57.534 58.000 0.229 0.000 1.369 59 F CB 0.071 39.068 39.000 -0.006 0.000 0.961 59 F HN 0.212 nan 8.300 nan 0.000 0.508 60 G N 0.991 110.018 108.800 0.378 0.000 2.699 60 G HA2 0.202 4.163 3.960 0.001 0.000 0.246 60 G HA3 0.202 4.163 3.960 0.001 0.000 0.246 60 G C -2.406 172.701 174.900 0.346 0.000 1.219 60 G CA -1.089 44.196 45.100 0.310 0.000 0.866 60 G HN -0.064 nan 8.290 nan 0.000 0.572 61 P HA 0.095 nan 4.420 nan 0.000 0.260 61 P C 0.975 178.300 177.300 0.041 0.000 1.172 61 P CA 1.614 64.815 63.100 0.168 0.000 0.760 61 P CB 0.661 32.429 31.700 0.114 0.000 0.773 62 G N 2.678 111.416 108.800 -0.102 0.000 2.199 62 G HA2 -0.281 3.680 3.960 0.001 0.000 0.254 62 G HA3 -0.281 3.680 3.960 0.001 0.000 0.254 62 G C 0.672 175.411 174.900 -0.269 0.000 0.982 62 G CA 0.470 45.460 45.100 -0.184 0.000 0.632 62 G HN 0.692 nan 8.290 nan 0.000 0.529 63 T N -0.498 113.897 114.554 -0.266 0.000 3.366 63 T HA 0.491 4.842 4.350 0.001 0.000 0.249 63 T C 0.537 174.927 174.700 -0.516 0.000 1.028 63 T CA 0.543 62.496 62.100 -0.245 0.000 0.938 63 T CB 0.210 69.057 68.868 -0.035 0.000 1.046 63 T HN 0.393 nan 8.240 nan 0.000 0.587 64 E N 1.225 120.769 120.200 -1.095 0.000 2.502 64 E HA 0.482 4.833 4.350 0.001 0.000 0.261 64 E C 0.934 177.230 176.600 -0.507 0.000 0.974 64 E CA 1.358 56.958 56.400 -1.333 0.000 0.936 64 E CB 0.009 29.130 29.700 -0.965 0.000 0.926 64 E HN 0.723 nan 8.360 nan 0.000 0.459 65 G N 0.362 109.015 108.800 -0.245 0.000 2.350 65 G HA2 0.464 4.425 3.960 0.001 0.000 0.282 65 G HA3 0.464 4.425 3.960 0.001 0.000 0.282 65 G C 0.232 175.170 174.900 0.063 0.000 1.314 65 G CA -0.092 44.966 45.100 -0.070 0.000 0.915 65 G HN 1.039 nan 8.290 nan 0.000 0.499 66 G N -0.481 108.334 108.800 0.025 0.000 2.578 66 G HA2 -0.152 3.808 3.960 0.001 0.000 0.275 66 G HA3 -0.152 3.808 3.960 0.001 0.000 0.275 66 G C 0.360 175.310 174.900 0.083 0.000 1.271 66 G CA 0.914 46.042 45.100 0.046 0.000 0.941 66 G HN 1.216 nan 8.290 nan 0.000 0.564 67 D N 1.625 122.082 120.400 0.093 0.000 2.336 67 D HA 0.455 5.095 4.640 0.001 0.000 0.228 67 D C 1.264 177.653 176.300 0.148 0.000 1.120 67 D CA 0.869 54.925 54.000 0.093 0.000 0.839 67 D CB -0.175 40.658 40.800 0.055 0.000 0.932 67 D HN 0.824 nan 8.370 nan 0.000 0.509 68 A N 0.674 123.633 122.820 0.231 0.000 2.354 68 A HA 0.366 4.687 4.320 0.001 0.000 0.269 68 A C 0.609 178.361 177.584 0.280 0.000 1.109 68 A CA -0.348 51.867 52.037 0.296 0.000 0.800 68 A CB 0.695 19.985 19.000 0.484 0.000 1.045 68 A HN 0.043 nan 8.150 nan 0.000 0.489 69 R N 2.683 123.319 120.500 0.227 0.000 2.490 69 R HA 0.233 4.573 4.340 0.001 0.000 0.278 69 R C -1.572 174.905 176.300 0.296 0.000 1.069 69 R CA -1.551 54.674 56.100 0.208 0.000 1.080 69 R CB 0.619 31.008 30.300 0.149 0.000 1.030 69 R HN 0.551 nan 8.270 nan 0.000 0.491 70 P HA -0.139 nan 4.420 nan 0.000 0.221 70 P C 0.077 177.589 177.300 0.353 0.000 1.145 70 P CA 1.196 64.519 63.100 0.372 0.000 0.795 70 P CB 0.317 32.140 31.700 0.206 0.000 0.775 71 E N -0.316 120.023 120.200 0.232 0.000 2.401 71 E HA -0.096 4.254 4.350 0.001 0.000 0.199 71 E C 1.919 178.589 176.600 0.117 0.000 1.023 71 E CA 0.459 56.987 56.400 0.213 0.000 0.859 71 E CB -1.060 28.769 29.700 0.215 0.000 0.780 71 E HN 0.341 nan 8.360 nan 0.000 0.523 72 I N -0.548 119.895 120.570 -0.211 0.000 2.335 72 I HA -0.253 3.918 4.170 0.001 0.000 0.251 72 I C 1.631 177.225 176.117 -0.872 0.000 1.129 72 I CA 1.043 61.702 61.300 -1.068 0.000 1.402 72 I CB -0.156 36.627 38.000 -2.028 0.000 1.069 72 I HN 0.289 nan 8.210 nan 0.000 0.424 73 W N -0.037 121.192 121.300 -0.119 0.000 2.735 73 W HA 0.054 4.714 4.660 0.001 0.000 0.264 73 W C 2.893 179.405 176.519 -0.012 0.000 1.233 73 W CA 0.946 58.254 57.345 -0.061 0.000 1.408 73 W CB -0.731 28.709 29.460 -0.033 0.000 1.038 73 W HN 0.202 nan 8.180 nan 0.000 0.603 74 S N 0.468 116.297 115.700 0.215 0.000 2.387 74 S HA -0.115 4.356 4.470 0.001 0.000 0.226 74 S C 0.474 175.136 174.600 0.102 0.000 1.026 74 S CA 1.042 59.329 58.200 0.145 0.000 0.972 74 S CB -0.610 62.671 63.200 0.135 0.000 0.814 74 S HN 0.102 nan 8.310 nan 0.000 0.477 75 D N 1.504 121.963 120.400 0.097 0.000 2.517 75 D HA 0.622 5.262 4.640 0.001 0.000 0.301 75 D C 0.896 177.209 176.300 0.022 0.000 1.202 75 D CA -0.007 54.041 54.000 0.079 0.000 0.910 75 D CB 0.858 41.724 40.800 0.109 0.000 1.021 75 D HN 0.287 nan 8.370 nan 0.000 0.499 76 A N 1.496 124.305 122.820 -0.018 0.000 1.927 76 A HA -0.158 4.163 4.320 0.001 0.000 0.220 76 A C 2.194 179.772 177.584 -0.009 0.000 1.185 76 A CA 2.137 54.137 52.037 -0.061 0.000 0.639 76 A CB -0.378 18.619 19.000 -0.005 0.000 0.820 76 A HN 0.526 nan 8.150 nan 0.000 0.451 77 A N -1.293 121.533 122.820 0.010 0.000 1.968 77 A HA 0.008 4.329 4.320 0.001 0.000 0.217 77 A C 2.434 180.011 177.584 -0.011 0.000 1.169 77 A CA 1.922 53.960 52.037 0.002 0.000 0.638 77 A CB -0.767 18.238 19.000 0.009 0.000 0.812 77 A HN 0.590 nan 8.150 nan 0.000 0.446 78 S N -1.376 114.339 115.700 0.026 0.000 2.368 78 S HA -0.143 4.328 4.470 0.001 0.000 0.224 78 S C 1.765 176.360 174.600 -0.008 0.000 1.029 78 S CA 1.465 59.695 58.200 0.049 0.000 0.988 78 S CB -0.531 62.761 63.200 0.154 0.000 0.838 78 S HN 0.548 nan 8.310 nan 0.000 0.462 79 F N 2.712 122.488 119.950 -0.289 0.000 2.095 79 F HA -0.112 4.416 4.527 0.001 0.000 0.298 79 F C 2.673 178.203 175.800 -0.450 0.000 1.104 79 F CA 2.212 59.827 58.000 -0.641 0.000 1.232 79 F CB -0.917 37.530 39.000 -0.923 0.000 0.987 79 F HN 0.176 nan 8.300 nan 0.000 0.475 80 K N 0.798 121.062 120.400 -0.226 0.000 2.074 80 K HA -0.252 4.069 4.320 0.001 0.000 0.209 80 K C 2.266 178.682 176.600 -0.307 0.000 1.048 80 K CA 1.939 58.070 56.287 -0.259 0.000 0.926 80 K CB -0.892 31.554 32.500 -0.090 0.000 0.713 80 K HN 0.805 nan 8.250 nan 0.000 0.444 81 Q N -0.262 119.403 119.800 -0.226 0.000 2.084 81 Q HA -0.163 4.178 4.340 0.001 0.000 0.202 81 Q C 2.146 177.986 176.000 -0.268 0.000 0.978 81 Q CA 1.680 57.368 55.803 -0.192 0.000 0.844 81 Q CB -0.358 28.311 28.738 -0.114 0.000 0.898 81 Q HN 0.405 nan 8.270 nan 0.000 0.426 82 K N 0.819 121.008 120.400 -0.352 0.000 2.057 82 K HA -0.202 4.118 4.320 0.001 0.000 0.206 82 K C 2.300 178.560 176.600 -0.567 0.000 1.050 82 K CA 1.797 57.843 56.287 -0.401 0.000 0.935 82 K CB -0.056 32.218 32.500 -0.377 0.000 0.715 82 K HN 0.408 nan 8.250 nan 0.000 0.439 83 Q N 0.679 119.947 119.800 -0.886 0.000 2.084 83 Q HA -0.173 4.168 4.340 0.001 0.000 0.202 83 Q C 2.012 177.668 176.000 -0.575 0.000 0.978 83 Q CA 1.642 56.802 55.803 -1.071 0.000 0.844 83 Q CB -0.657 27.001 28.738 -1.800 0.000 0.898 83 Q HN 0.002 nan 8.270 nan 0.000 0.426 84 Q N -0.131 119.428 119.800 -0.402 0.000 2.172 84 Q HA 0.099 4.439 4.340 0.001 0.000 0.200 84 Q C 2.368 178.251 176.000 -0.194 0.000 0.964 84 Q CA 1.181 56.839 55.803 -0.241 0.000 0.855 84 Q CB -0.704 27.928 28.738 -0.176 0.000 0.918 84 Q HN 0.727 nan 8.270 nan 0.000 0.444 85 A N 0.193 122.897 122.820 -0.194 0.000 1.873 85 A HA -0.110 4.210 4.320 0.001 0.000 0.215 85 A C 1.879 179.384 177.584 -0.131 0.000 1.186 85 A CA 1.567 53.517 52.037 -0.145 0.000 0.616 85 A CB -0.767 18.154 19.000 -0.132 0.000 0.823 85 A HN 0.566 nan 8.150 nan 0.000 0.442 86 F N 1.003 120.783 119.950 -0.282 0.000 2.065 86 F HA -0.263 4.265 4.527 0.001 0.000 0.298 86 F C 2.421 178.118 175.800 -0.171 0.000 1.112 86 F CA 2.418 60.266 58.000 -0.254 0.000 1.212 86 F CB -0.576 38.218 39.000 -0.343 0.000 0.975 86 F HN 0.333 nan 8.300 nan 0.000 0.476 87 Q N -0.151 119.386 119.800 -0.439 0.000 2.124 87 Q HA -0.200 4.140 4.340 0.001 0.000 0.202 87 Q C 1.834 177.656 176.000 -0.296 0.000 0.977 87 Q CA 1.569 57.124 55.803 -0.414 0.000 0.850 87 Q CB -0.371 28.267 28.738 -0.165 0.000 0.901 87 Q HN 0.474 nan 8.270 nan 0.000 0.429 88 D N 0.486 120.757 120.400 -0.215 0.000 2.144 88 D HA -0.125 4.515 4.640 0.001 0.000 0.199 88 D C 1.499 177.704 176.300 -0.157 0.000 0.984 88 D CA 0.796 54.705 54.000 -0.152 0.000 0.834 88 D CB -0.309 40.422 40.800 -0.115 0.000 0.955 88 D HN 0.230 nan 8.370 nan 0.000 0.465 89 N N 0.593 119.174 118.700 -0.199 0.000 2.244 89 N HA -0.093 4.647 4.740 0.001 0.000 0.183 89 N C 1.839 177.238 175.510 -0.186 0.000 1.016 89 N CA 0.398 53.349 53.050 -0.165 0.000 0.866 89 N CB 0.148 38.550 38.487 -0.142 0.000 0.980 89 N HN 0.189 nan 8.380 nan 0.000 0.430 90 I N 1.140 121.515 120.570 -0.324 0.000 2.286 90 I HA -0.169 4.001 4.170 0.001 0.000 0.248 90 I C 2.306 178.353 176.117 -0.117 0.000 1.115 90 I CA 0.754 61.905 61.300 -0.248 0.000 1.392 90 I CB -1.082 36.694 38.000 -0.374 0.000 1.065 90 I HN -0.114 nan 8.210 nan 0.000 0.418 91 V N 1.181 121.027 119.914 -0.113 0.000 2.332 91 V HA -0.313 3.808 4.120 0.001 0.000 0.248 91 V C 2.624 178.697 176.094 -0.034 0.000 1.055 91 V CA 2.075 64.339 62.300 -0.060 0.000 1.038 91 V CB -0.809 30.979 31.823 -0.058 0.000 0.651 91 V HN 0.424 nan 8.190 nan 0.000 0.450 92 K N -0.361 120.016 120.400 -0.038 0.000 2.057 92 K HA -0.187 4.134 4.320 0.001 0.000 0.206 92 K C 2.139 178.747 176.600 0.013 0.000 1.050 92 K CA 1.451 57.731 56.287 -0.013 0.000 0.935 92 K CB -0.198 32.292 32.500 -0.017 0.000 0.715 92 K HN 0.334 nan 8.250 nan 0.000 0.439 93 L N 0.984 122.219 121.223 0.020 0.000 2.046 93 L HA -0.125 4.216 4.340 0.001 0.000 0.208 93 L C 2.006 178.915 176.870 0.065 0.000 1.077 93 L CA 1.745 56.626 54.840 0.069 0.000 0.747 93 L CB -0.563 41.557 42.059 0.102 0.000 0.896 93 L HN 0.095 nan 8.230 nan 0.000 0.432 94 S N -0.215 115.508 115.700 0.040 0.000 2.370 94 S HA -0.193 4.277 4.470 0.001 0.000 0.226 94 S C 2.093 176.715 174.600 0.037 0.000 1.033 94 S CA 1.176 59.400 58.200 0.039 0.000 1.011 94 S CB -0.648 62.564 63.200 0.020 0.000 0.852 94 S HN 0.665 nan 8.310 nan 0.000 0.457 95 A N 1.508 124.343 122.820 0.026 0.000 1.902 95 A HA 0.116 4.437 4.320 0.001 0.000 0.217 95 A C 2.357 179.962 177.584 0.035 0.000 1.181 95 A CA 1.696 53.748 52.037 0.024 0.000 0.623 95 A CB -1.058 17.950 19.000 0.013 0.000 0.818 95 A HN 0.519 nan 8.150 nan 0.000 0.443 96 A N -0.211 122.634 122.820 0.041 0.000 1.902 96 A HA 0.186 4.507 4.320 0.001 0.000 0.217 96 A C 2.480 180.105 177.584 0.069 0.000 1.181 96 A CA 2.013 54.078 52.037 0.046 0.000 0.623 96 A CB -0.922 18.105 19.000 0.045 0.000 0.818 96 A HN 1.018 nan 8.150 nan 0.000 0.443 97 A N -0.036 122.833 122.820 0.081 0.000 1.930 97 A HA -0.119 4.201 4.320 0.001 0.000 0.217 97 A C 1.699 179.337 177.584 0.090 0.000 1.175 97 A CA 1.760 53.862 52.037 0.109 0.000 0.627 97 A CB -0.495 18.568 19.000 0.105 0.000 0.815 97 A HN 0.431 nan 8.150 nan 0.000 0.443 98 D N 0.185 120.622 120.400 0.063 0.000 2.178 98 D HA 0.004 4.644 4.640 0.001 0.000 0.202 98 D C 2.052 178.380 176.300 0.047 0.000 0.974 98 D CA 1.351 55.379 54.000 0.047 0.000 0.841 98 D CB -0.304 40.516 40.800 0.033 0.000 0.953 98 D HN 0.435 nan 8.370 nan 0.000 0.478 99 A N 0.028 122.879 122.820 0.053 0.000 2.014 99 A HA 0.295 4.616 4.320 0.001 0.000 0.218 99 A C 1.838 179.466 177.584 0.074 0.000 1.163 99 A CA 1.323 53.391 52.037 0.051 0.000 0.652 99 A CB -0.431 18.594 19.000 0.042 0.000 0.808 99 A HN 0.269 nan 8.150 nan 0.000 0.449 100 G N -2.105 106.764 108.800 0.115 0.000 2.198 100 G HA2 0.065 4.025 3.960 0.001 0.000 0.257 100 G HA3 0.065 4.025 3.960 0.001 0.000 0.257 100 G C -0.020 175.027 174.900 0.246 0.000 1.042 100 G CA 0.923 46.140 45.100 0.194 0.000 0.791 100 G HN 1.289 nan 8.290 nan 0.000 0.502 101 D N -0.564 119.923 120.400 0.143 0.000 2.414 101 D HA 0.717 5.358 4.640 0.001 0.000 0.232 101 D C 1.256 177.491 176.300 -0.108 0.000 1.070 101 D CA -0.010 54.019 54.000 0.048 0.000 0.839 101 D CB 1.185 41.999 40.800 0.024 0.000 1.079 101 D HN 0.572 nan 8.370 nan 0.000 0.521 102 L N 1.411 122.474 121.223 -0.266 0.000 2.083 102 L HA -0.032 4.309 4.340 0.001 0.000 0.209 102 L C 2.137 178.849 176.870 -0.264 0.000 1.083 102 L CA 2.663 57.181 54.840 -0.537 0.000 0.752 102 L CB -0.125 41.572 42.059 -0.604 0.000 0.899 102 L HN 0.701 nan 8.230 nan 0.000 0.433 103 D N -0.644 119.668 120.400 -0.146 0.000 2.097 103 D HA -0.268 4.373 4.640 0.001 0.000 0.195 103 D C 1.825 178.089 176.300 -0.060 0.000 0.989 103 D CA 1.737 55.685 54.000 -0.087 0.000 0.827 103 D CB -0.502 40.267 40.800 -0.051 0.000 0.966 103 D HN 0.389 nan 8.370 nan 0.000 0.456 104 K N -0.360 120.011 120.400 -0.048 0.000 2.097 104 K HA -0.040 4.281 4.320 0.001 0.000 0.206 104 K C 2.264 178.858 176.600 -0.010 0.000 1.049 104 K CA 0.592 56.868 56.287 -0.018 0.000 0.933 104 K CB -0.204 32.294 32.500 -0.002 0.000 0.717 104 K HN 0.073 nan 8.250 nan 0.000 0.442 105 L N 1.634 122.827 121.223 -0.050 0.000 2.046 105 L HA -0.172 4.169 4.340 0.001 0.000 0.208 105 L C 2.215 179.085 176.870 -0.000 0.000 1.077 105 L CA 1.585 56.405 54.840 -0.033 0.000 0.747 105 L CB -0.170 41.805 42.059 -0.139 0.000 0.896 105 L HN 0.034 nan 8.230 nan 0.000 0.432 106 R N -0.801 119.663 120.500 -0.061 0.000 2.083 106 R HA -0.153 4.188 4.340 0.001 0.000 0.237 106 R C 2.245 178.594 176.300 0.082 0.000 1.137 106 R CA 1.397 57.482 56.100 -0.025 0.000 0.951 106 R CB -0.688 29.573 30.300 -0.066 0.000 0.851 106 R HN 0.528 nan 8.270 nan 0.000 0.434 107 A N 1.164 124.014 122.820 0.051 0.000 1.873 107 A HA -0.085 4.235 4.320 0.001 0.000 0.215 107 A C 2.380 180.020 177.584 0.095 0.000 1.186 107 A CA 1.618 53.691 52.037 0.062 0.000 0.616 107 A CB -0.689 18.329 19.000 0.030 0.000 0.823 107 A HN 0.400 nan 8.150 nan 0.000 0.442 108 A N -1.342 121.537 122.820 0.100 0.000 1.933 108 A HA -0.082 4.239 4.320 0.001 0.000 0.218 108 A C 2.068 179.767 177.584 0.191 0.000 1.175 108 A CA 1.609 53.714 52.037 0.114 0.000 0.628 108 A CB -0.732 18.325 19.000 0.094 0.000 0.814 108 A HN 0.656 nan 8.150 nan 0.000 0.444 109 F N 0.998 121.003 119.950 0.092 0.000 2.134 109 F HA -0.030 4.497 4.527 0.001 0.000 0.299 109 F C 2.312 178.248 175.800 0.228 0.000 1.097 109 F CA 1.558 59.665 58.000 0.179 0.000 1.264 109 F CB -0.479 38.542 39.000 0.035 0.000 1.001 109 F HN 0.223 nan 8.300 nan 0.000 0.479 110 G N -0.433 108.543 108.800 0.294 0.000 2.408 110 G HA2 -0.241 3.720 3.960 0.001 0.000 0.217 110 G HA3 -0.241 3.720 3.960 0.001 0.000 0.217 110 G C 1.306 176.253 174.900 0.078 0.000 1.150 110 G CA 1.005 46.210 45.100 0.176 0.000 0.776 110 G HN 0.304 nan 8.290 nan 0.000 0.542 111 D N 0.373 120.814 120.400 0.068 0.000 2.097 111 D HA -0.088 4.552 4.640 0.001 0.000 0.195 111 D C 2.803 179.095 176.300 -0.014 0.000 0.989 111 D CA 0.747 54.758 54.000 0.019 0.000 0.827 111 D CB -0.527 40.282 40.800 0.014 0.000 0.966 111 D HN 0.190 nan 8.370 nan 0.000 0.456 112 V N 1.134 121.039 119.914 -0.015 0.000 2.255 112 V HA -0.187 3.934 4.120 0.001 0.000 0.247 112 V C 2.585 178.555 176.094 -0.207 0.000 1.051 112 V CA 2.145 64.392 62.300 -0.089 0.000 1.018 112 V CB -1.131 30.644 31.823 -0.080 0.000 0.641 112 V HN 0.258 nan 8.190 nan 0.000 0.445 113 G N -0.515 108.168 108.800 -0.195 0.000 2.442 113 G HA2 -0.228 3.733 3.960 0.001 0.000 0.219 113 G HA3 -0.228 3.733 3.960 0.001 0.000 0.219 113 G C 1.743 176.567 174.900 -0.126 0.000 1.141 113 G CA 1.099 46.082 45.100 -0.195 0.000 0.763 113 G HN 0.632 nan 8.290 nan 0.000 0.554 114 A N 0.709 123.489 122.820 -0.067 0.000 1.933 114 A HA 0.039 4.360 4.320 0.001 0.000 0.218 114 A C 2.688 180.214 177.584 -0.097 0.000 1.175 114 A CA 2.186 54.187 52.037 -0.060 0.000 0.628 114 A CB -0.469 18.513 19.000 -0.029 0.000 0.814 114 A HN 0.314 nan 8.150 nan 0.000 0.444 115 S N -0.698 114.944 115.700 -0.096 0.000 2.406 115 S HA -0.163 4.308 4.470 0.001 0.000 0.228 115 S C 1.919 176.382 174.600 -0.228 0.000 1.020 115 S CA 1.225 59.363 58.200 -0.103 0.000 0.965 115 S CB -0.693 62.514 63.200 0.010 0.000 0.798 115 S HN 0.752 nan 8.310 nan 0.000 0.488 116 C N 1.644 120.755 119.300 -0.316 0.000 2.413 116 C HA -0.074 4.387 4.460 0.001 0.000 0.277 116 C C 2.936 177.550 174.990 -0.626 0.000 1.228 116 C CA 1.039 59.715 59.018 -0.570 0.000 1.731 116 C CB -1.146 26.282 27.740 -0.519 0.000 2.042 116 C HN 0.640 nan 8.230 nan 0.000 0.468 117 K N 0.988 121.196 120.400 -0.319 0.000 2.097 117 K HA -0.054 4.267 4.320 0.001 0.000 0.206 117 K C 2.113 178.633 176.600 -0.133 0.000 1.049 117 K CA 1.540 57.731 56.287 -0.159 0.000 0.933 117 K CB -0.895 31.571 32.500 -0.057 0.000 0.717 117 K HN 0.612 nan 8.250 nan 0.000 0.442 118 A N -0.285 122.446 122.820 -0.149 0.000 1.933 118 A HA -0.156 4.165 4.320 0.001 0.000 0.218 118 A C 2.582 180.103 177.584 -0.105 0.000 1.175 118 A CA 1.861 53.832 52.037 -0.109 0.000 0.628 118 A CB -1.412 17.525 19.000 -0.105 0.000 0.814 118 A HN 0.713 nan 8.150 nan 0.000 0.444 119 C N -0.829 118.373 119.300 -0.163 0.000 2.466 119 C HA -0.057 4.404 4.460 0.001 0.000 0.278 119 C C 2.539 177.588 174.990 0.099 0.000 1.288 119 C CA 1.228 60.214 59.018 -0.053 0.000 1.722 119 C CB -1.577 26.030 27.740 -0.221 0.000 2.017 119 C HN 0.750 nan 8.230 nan 0.000 0.488 120 H N -0.180 118.889 119.070 -0.003 0.000 2.387 120 H HA -0.139 4.418 4.556 0.001 0.000 0.299 120 H C 1.741 177.059 175.328 -0.017 0.000 1.099 120 H CA 1.570 57.627 56.048 0.015 0.000 1.315 120 H CB -0.031 29.730 29.762 -0.002 0.000 1.380 120 H HN 0.485 nan 8.280 nan 0.000 0.513 121 D N 0.306 120.750 120.400 0.073 0.000 2.144 121 D HA -0.088 4.553 4.640 0.001 0.000 0.199 121 D C 2.155 178.400 176.300 -0.091 0.000 0.984 121 D CA 1.164 55.159 54.000 -0.008 0.000 0.834 121 D CB -0.128 40.654 40.800 -0.030 0.000 0.955 121 D HN 0.430 nan 8.370 nan 0.000 0.465 122 A N -1.013 121.689 122.820 -0.197 0.000 1.984 122 A HA -0.013 4.308 4.320 0.001 0.000 0.214 122 A C 1.037 178.209 177.584 -0.686 0.000 1.173 122 A CA 0.615 52.335 52.037 -0.527 0.000 0.673 122 A CB -0.117 18.374 19.000 -0.848 0.000 0.830 122 A HN 0.218 nan 8.150 nan 0.000 0.453 123 Y N -1.070 119.264 120.300 0.056 0.000 2.563 123 Y HA 0.335 4.886 4.550 0.001 0.000 0.250 123 Y C 0.734 176.676 175.900 0.069 0.000 1.126 123 Y CA -0.491 57.643 58.100 0.055 0.000 1.231 123 Y CB 0.401 38.921 38.460 0.101 0.000 1.288 123 Y HN 0.319 nan 8.280 nan 0.000 0.537 124 Q N 1.182 121.090 119.800 0.180 0.000 2.309 124 Q HA 0.393 4.734 4.340 0.001 0.000 0.264 124 Q C -0.407 175.630 176.000 0.062 0.000 1.008 124 Q CA -0.560 55.314 55.803 0.119 0.000 0.853 124 Q CB 1.630 30.392 28.738 0.040 0.000 1.314 124 Q HN -0.068 nan 8.270 nan 0.000 0.448 125 K N 0.000 120.434 120.400 0.057 0.000 2.780 125 K HA 0.000 4.321 4.320 0.001 0.000 0.191 125 K CA 0.000 56.311 56.287 0.039 0.000 0.838 125 K CB 0.000 32.529 32.500 0.049 0.000 1.064 125 K HN 0.000 nan 8.250 nan 0.000 0.543