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 2xl8_1_A DATA FIRST_RESID 2 DATA SEQUENCE FAKPEDAVKY RQSALTLMAS HFGRMTPVVK GQAPYDAAQI KANVEVLKTL DATA SEQUENCE SALPWAAFGP GTEGGDARPE IWSDAASFKQ KQQAFQDNIV KLSAAADAGD DATA SEQUENCE LDKLRAAFGD VGASCKACHD AYFKK 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 0.000 175.774 175.800 -0.043 0.000 0.967 2 F CA 0.000 57.963 58.000 -0.061 0.000 1.383 2 F CB 0.000 38.953 39.000 -0.078 0.000 1.145 3 A N 2.390 125.292 122.820 0.135 0.000 1.930 3 A HA 0.119 4.440 4.320 0.001 0.000 0.217 3 A C 0.746 178.362 177.584 0.054 0.000 1.175 3 A CA 1.306 53.382 52.037 0.064 0.000 0.627 3 A CB 0.036 19.062 19.000 0.044 0.000 0.815 3 A HN 0.573 nan 8.150 nan 0.000 0.443 4 K N -2.093 118.343 120.400 0.060 0.000 2.444 4 K HA 0.394 4.715 4.320 0.001 0.000 0.252 4 K C -2.421 174.176 176.600 -0.004 0.000 0.993 4 K CA -2.103 54.193 56.287 0.016 0.000 0.847 4 K CB 1.752 34.251 32.500 -0.001 0.000 1.340 4 K HN -0.252 nan 8.250 nan 0.000 0.446 5 P HA -0.176 nan 4.420 nan 0.000 0.217 5 P C 0.375 177.603 177.300 -0.120 0.000 1.148 5 P CA 1.404 64.447 63.100 -0.095 0.000 0.828 5 P CB 0.309 31.941 31.700 -0.112 0.000 0.783 6 E N -0.467 119.683 120.200 -0.083 0.000 2.160 6 E HA -0.170 4.181 4.350 0.001 0.000 0.195 6 E C 1.704 178.242 176.600 -0.102 0.000 0.991 6 E CA 1.172 57.523 56.400 -0.082 0.000 0.810 6 E CB -0.767 28.904 29.700 -0.048 0.000 0.742 6 E HN 0.351 nan 8.360 nan 0.000 0.466 7 D N -0.060 120.290 120.400 -0.083 0.000 2.149 7 D HA -0.087 4.554 4.640 0.001 0.000 0.201 7 D C 1.842 177.902 176.300 -0.400 0.000 0.972 7 D CA 1.264 55.223 54.000 -0.068 0.000 0.835 7 D CB -0.146 40.728 40.800 0.123 0.000 0.966 7 D HN 0.213 nan 8.370 nan 0.000 0.476 8 A N 0.976 123.384 122.820 -0.688 0.000 1.898 8 A HA -0.107 4.214 4.320 0.001 0.000 0.216 8 A C 2.562 179.776 177.584 -0.617 0.000 1.181 8 A CA 0.955 52.278 52.037 -1.190 0.000 0.620 8 A CB -0.693 17.855 19.000 -0.754 0.000 0.819 8 A HN 0.113 nan 8.150 nan 0.000 0.442 9 V N 0.267 119.965 119.914 -0.361 0.000 2.295 9 V HA -0.302 3.819 4.120 0.001 0.000 0.246 9 V C 2.458 178.440 176.094 -0.186 0.000 1.049 9 V CA 2.440 64.594 62.300 -0.243 0.000 1.024 9 V CB -0.733 31.003 31.823 -0.146 0.000 0.648 9 V HN 0.554 nan 8.190 nan 0.000 0.447 10 K N -0.987 119.326 120.400 -0.146 0.000 2.063 10 K HA -0.232 4.089 4.320 0.001 0.000 0.208 10 K C 2.194 178.752 176.600 -0.069 0.000 1.048 10 K CA 2.097 58.335 56.287 -0.080 0.000 0.928 10 K CB -0.430 32.047 32.500 -0.039 0.000 0.713 10 K HN 0.552 nan 8.250 nan 0.000 0.442 11 Y N 2.603 122.766 120.300 -0.228 0.000 2.114 11 Y HA -0.274 4.276 4.550 0.001 0.000 0.284 11 Y C 2.419 178.211 175.900 -0.180 0.000 1.143 11 Y CA 1.892 59.894 58.100 -0.164 0.000 1.135 11 Y CB -0.111 38.240 38.460 -0.182 0.000 0.980 11 Y HN -0.003 nan 8.280 nan 0.000 0.499 12 R N 0.121 120.588 120.500 -0.055 0.000 2.092 12 R HA -0.172 4.169 4.340 0.001 0.000 0.231 12 R C 1.940 178.158 176.300 -0.137 0.000 1.119 12 R CA 1.831 57.845 56.100 -0.143 0.000 0.970 12 R CB -0.916 29.122 30.300 -0.437 0.000 0.864 12 R HN 0.460 nan 8.270 nan 0.000 0.440 13 Q N 1.026 120.760 119.800 -0.110 0.000 2.084 13 Q HA -0.074 4.267 4.340 0.001 0.000 0.202 13 Q C 2.270 178.230 176.000 -0.067 0.000 0.978 13 Q CA 2.046 57.821 55.803 -0.047 0.000 0.844 13 Q CB 0.018 28.739 28.738 -0.028 0.000 0.898 13 Q HN 0.391 nan 8.270 nan 0.000 0.426 14 S N 0.729 116.356 115.700 -0.122 0.000 2.368 14 S HA -0.159 4.312 4.470 0.001 0.000 0.225 14 S C 2.073 176.575 174.600 -0.164 0.000 1.030 14 S CA 1.006 59.124 58.200 -0.136 0.000 0.999 14 S CB -0.292 62.805 63.200 -0.171 0.000 0.844 14 S HN 0.505 nan 8.310 nan 0.000 0.459 15 A N 1.402 124.059 122.820 -0.271 0.000 1.902 15 A HA -0.039 4.282 4.320 0.001 0.000 0.217 15 A C 2.123 179.647 177.584 -0.100 0.000 1.181 15 A CA 1.261 53.157 52.037 -0.235 0.000 0.623 15 A CB -0.750 18.058 19.000 -0.320 0.000 0.818 15 A HN 0.451 nan 8.150 nan 0.000 0.443 16 L N -0.952 120.228 121.223 -0.072 0.000 2.093 16 L HA -0.137 4.204 4.340 0.001 0.000 0.208 16 L C 2.779 179.669 176.870 0.032 0.000 1.085 16 L CA 1.626 56.466 54.840 0.001 0.000 0.755 16 L CB -0.824 41.267 42.059 0.053 0.000 0.904 16 L HN 0.326 nan 8.230 nan 0.000 0.435 17 T N 0.088 114.650 114.554 0.015 0.000 2.684 17 T HA -0.197 4.154 4.350 0.001 0.000 0.267 17 T C 1.845 176.579 174.700 0.056 0.000 1.036 17 T CA 1.401 63.518 62.100 0.029 0.000 1.148 17 T CB -0.185 68.689 68.868 0.010 0.000 0.863 17 T HN 0.044 nan 8.240 nan 0.000 0.436 18 L N 0.657 121.913 121.223 0.055 0.000 2.007 18 L HA 0.123 4.464 4.340 0.001 0.000 0.205 18 L C 2.536 179.537 176.870 0.217 0.000 1.073 18 L CA 1.609 56.528 54.840 0.132 0.000 0.744 18 L CB -0.690 41.428 42.059 0.099 0.000 0.898 18 L HN 0.253 nan 8.230 nan 0.000 0.435 19 M N -1.125 118.567 119.600 0.153 0.000 2.103 19 M HA -0.347 4.134 4.480 0.001 0.000 0.255 19 M C 2.124 178.574 176.300 0.250 0.000 1.074 19 M CA 2.427 57.844 55.300 0.195 0.000 1.090 19 M CB -0.196 32.489 32.600 0.142 0.000 1.325 19 M HN 0.326 nan 8.290 nan 0.000 0.403 20 A N -0.740 122.192 122.820 0.186 0.000 1.858 20 A HA -0.209 4.112 4.320 0.001 0.000 0.216 20 A C 2.186 179.900 177.584 0.217 0.000 1.190 20 A CA 2.362 54.521 52.037 0.203 0.000 0.617 20 A CB -1.382 17.696 19.000 0.130 0.000 0.827 20 A HN 0.654 nan 8.150 nan 0.000 0.443 21 S N -1.094 114.681 115.700 0.126 0.000 2.380 21 S HA -0.287 4.184 4.470 0.001 0.000 0.229 21 S C 1.981 176.558 174.600 -0.037 0.000 1.043 21 S CA 1.867 60.078 58.200 0.019 0.000 1.038 21 S CB -0.690 62.475 63.200 -0.058 0.000 0.872 21 S HN 0.709 nan 8.310 nan 0.000 0.456 22 H N -1.288 117.872 119.070 0.150 0.000 2.462 22 H HA -0.019 4.538 4.556 0.001 0.000 0.292 22 H C 1.885 177.354 175.328 0.235 0.000 1.049 22 H CA 1.414 57.558 56.048 0.160 0.000 1.334 22 H CB -0.384 29.463 29.762 0.142 0.000 1.404 22 H HN 0.581 nan 8.280 nan 0.000 0.544 23 F N 1.043 121.121 119.950 0.215 0.000 2.094 23 F HA 0.034 4.561 4.527 0.001 0.000 0.291 23 F C 2.601 178.572 175.800 0.285 0.000 1.109 23 F CA 1.425 59.561 58.000 0.226 0.000 1.221 23 F CB -0.627 38.450 39.000 0.128 0.000 1.014 23 F HN 0.022 nan 8.300 nan 0.000 0.473 24 G N 0.790 109.683 108.800 0.156 0.000 2.448 24 G HA2 -0.268 3.693 3.960 0.001 0.000 0.219 24 G HA3 -0.268 3.693 3.960 0.001 0.000 0.219 24 G C 1.633 176.540 174.900 0.011 0.000 1.127 24 G CA 0.720 45.859 45.100 0.064 0.000 0.766 24 G HN 0.514 nan 8.290 nan 0.000 0.552 25 R N -0.288 120.213 120.500 0.002 0.000 2.285 25 R HA 0.164 4.505 4.340 0.001 0.000 0.213 25 R C 1.936 178.201 176.300 -0.059 0.000 1.068 25 R CA 1.002 57.081 56.100 -0.035 0.000 1.004 25 R CB -0.373 29.891 30.300 -0.059 0.000 0.873 25 R HN 0.346 nan 8.270 nan 0.000 0.467 26 M N 0.785 120.334 119.600 -0.084 0.000 2.556 26 M HA 0.063 4.544 4.480 0.001 0.000 0.245 26 M C 1.137 177.183 176.300 -0.423 0.000 1.128 26 M CA 0.730 55.905 55.300 -0.208 0.000 1.069 26 M CB 0.315 32.802 32.600 -0.189 0.000 1.469 26 M HN 0.133 nan 8.290 nan 0.000 0.494 27 T N 1.464 115.825 114.554 -0.321 0.000 2.665 27 T HA -0.108 4.243 4.350 0.001 0.000 0.268 27 T C -0.802 173.744 174.700 -0.256 0.000 1.035 27 T CA 1.404 63.306 62.100 -0.329 0.000 1.151 27 T CB -1.365 67.467 68.868 -0.059 0.000 0.862 27 T HN 0.256 nan 8.240 nan 0.000 0.438 28 P HA 0.026 nan 4.420 nan 0.000 0.218 28 P C 1.591 178.812 177.300 -0.133 0.000 1.149 28 P CA 0.463 63.494 63.100 -0.115 0.000 0.817 28 P CB -0.181 31.476 31.700 -0.072 0.000 0.785 29 V N -0.512 119.305 119.914 -0.161 0.000 2.307 29 V HA -0.178 3.943 4.120 0.001 0.000 0.245 29 V C 2.446 178.410 176.094 -0.216 0.000 1.045 29 V CA 1.640 63.859 62.300 -0.135 0.000 1.024 29 V CB -1.223 30.550 31.823 -0.083 0.000 0.651 29 V HN -0.041 nan 8.190 nan 0.000 0.449 30 V N -0.105 119.590 119.914 -0.366 0.000 2.407 30 V HA -0.264 3.857 4.120 0.001 0.000 0.248 30 V C 2.308 178.256 176.094 -0.243 0.000 1.055 30 V CA 1.938 64.002 62.300 -0.392 0.000 1.049 30 V CB -0.707 30.695 31.823 -0.702 0.000 0.662 30 V HN 0.547 nan 8.190 nan 0.000 0.455 31 K N -0.364 119.916 120.400 -0.199 0.000 2.432 31 K HA 0.150 4.471 4.320 0.001 0.000 0.196 31 K C 1.572 178.120 176.600 -0.087 0.000 1.038 31 K CA 0.706 56.923 56.287 -0.117 0.000 0.986 31 K CB 0.027 32.473 32.500 -0.090 0.000 0.782 31 K HN 0.579 nan 8.250 nan 0.000 0.485 32 G N 1.502 110.246 108.800 -0.092 0.000 2.179 32 G HA2 -0.342 3.619 3.960 0.001 0.000 0.260 32 G HA3 -0.342 3.619 3.960 0.001 0.000 0.260 32 G C 0.692 175.568 174.900 -0.040 0.000 0.977 32 G CA 0.521 45.587 45.100 -0.057 0.000 0.641 32 G HN 0.403 nan 8.290 nan 0.000 0.533 33 Q N -0.192 119.580 119.800 -0.047 0.000 2.297 33 Q HA 0.457 4.797 4.340 0.001 0.000 0.204 33 Q C 1.391 177.374 176.000 -0.028 0.000 0.962 33 Q CA 1.146 56.928 55.803 -0.035 0.000 0.879 33 Q CB 0.181 28.897 28.738 -0.037 0.000 0.947 33 Q HN 0.970 nan 8.270 nan 0.000 0.462 34 A N 1.287 124.088 122.820 -0.031 0.000 2.413 34 A HA 0.603 4.924 4.320 0.001 0.000 0.307 34 A C -2.561 175.023 177.584 -0.000 0.000 1.087 34 A CA -1.783 50.243 52.037 -0.018 0.000 0.750 34 A CB 0.831 19.816 19.000 -0.026 0.000 1.296 34 A HN -0.123 nan 8.150 nan 0.000 0.423 35 P HA 0.147 nan 4.420 nan 0.000 0.272 35 P C -1.304 176.046 177.300 0.084 0.000 1.230 35 P CA 0.112 63.234 63.100 0.035 0.000 0.788 35 P CB 0.272 31.979 31.700 0.012 0.000 0.949 36 Y N 1.823 122.099 120.300 -0.040 0.000 2.404 36 Y HA 0.276 4.826 4.550 0.001 0.000 0.344 36 Y C -0.372 175.512 175.900 -0.027 0.000 0.970 36 Y CA -0.998 57.078 58.100 -0.040 0.000 1.180 36 Y CB 0.162 38.596 38.460 -0.042 0.000 1.138 36 Y HN 0.253 nan 8.280 nan 0.000 0.510 37 D N 5.262 125.461 120.400 -0.334 0.000 2.427 37 D HA 0.319 4.960 4.640 0.001 0.000 0.226 37 D C 0.595 176.560 176.300 -0.559 0.000 1.076 37 D CA 0.170 53.937 54.000 -0.389 0.000 0.849 37 D CB 1.809 42.511 40.800 -0.164 0.000 1.052 37 D HN 0.788 nan 8.370 nan 0.000 0.515 38 A N 3.909 126.270 122.820 -0.764 0.000 1.908 38 A HA -0.127 4.194 4.320 0.001 0.000 0.218 38 A C 2.082 179.552 177.584 -0.191 0.000 1.181 38 A CA 1.977 53.681 52.037 -0.556 0.000 0.627 38 A CB -0.417 18.374 19.000 -0.348 0.000 0.818 38 A HN 0.637 nan 8.150 nan 0.000 0.445 39 A N -0.513 122.218 122.820 -0.149 0.000 1.898 39 A HA -0.158 4.163 4.320 0.001 0.000 0.216 39 A C 2.160 179.721 177.584 -0.038 0.000 1.181 39 A CA 2.148 54.144 52.037 -0.068 0.000 0.620 39 A CB -0.514 18.451 19.000 -0.059 0.000 0.819 39 A HN 0.631 nan 8.150 nan 0.000 0.442 40 Q N 0.308 120.077 119.800 -0.052 0.000 2.084 40 Q HA -0.133 4.208 4.340 0.001 0.000 0.202 40 Q C 1.655 177.671 176.000 0.027 0.000 0.978 40 Q CA 2.045 57.841 55.803 -0.011 0.000 0.844 40 Q CB -0.491 28.237 28.738 -0.017 0.000 0.898 40 Q HN 0.482 nan 8.270 nan 0.000 0.426 41 I N 0.811 121.404 120.570 0.037 0.000 2.315 41 I HA -0.179 3.992 4.170 0.001 0.000 0.248 41 I C 2.317 178.494 176.117 0.099 0.000 1.117 41 I CA 1.488 62.852 61.300 0.106 0.000 1.404 41 I CB -1.115 37.017 38.000 0.220 0.000 1.071 41 I HN 0.426 nan 8.210 nan 0.000 0.419 42 K N 1.370 121.813 120.400 0.072 0.000 2.032 42 K HA -0.200 4.121 4.320 0.001 0.000 0.209 42 K C 2.194 178.826 176.600 0.054 0.000 1.048 42 K CA 1.889 58.212 56.287 0.061 0.000 0.927 42 K CB -0.019 32.504 32.500 0.038 0.000 0.712 42 K HN 0.233 nan 8.250 nan 0.000 0.441 43 A N 1.117 123.963 122.820 0.044 0.000 1.902 43 A HA -0.210 4.111 4.320 0.001 0.000 0.217 43 A C 1.896 179.516 177.584 0.061 0.000 1.181 43 A CA 1.978 54.040 52.037 0.041 0.000 0.623 43 A CB -0.846 18.173 19.000 0.032 0.000 0.818 43 A HN 0.558 nan 8.150 nan 0.000 0.443 44 N N -0.139 118.614 118.700 0.089 0.000 2.142 44 N HA -0.119 4.622 4.740 0.001 0.000 0.186 44 N C 1.380 176.971 175.510 0.135 0.000 1.023 44 N CA 1.703 54.838 53.050 0.141 0.000 0.852 44 N CB -0.256 38.333 38.487 0.169 0.000 0.998 44 N HN 0.141 nan 8.380 nan 0.000 0.424 45 V N 0.636 120.623 119.914 0.121 0.000 2.515 45 V HA -0.146 3.975 4.120 0.001 0.000 0.250 45 V C 1.964 178.103 176.094 0.074 0.000 1.058 45 V CA 1.544 63.916 62.300 0.119 0.000 1.064 45 V CB -0.583 31.312 31.823 0.121 0.000 0.675 45 V HN 0.368 nan 8.190 nan 0.000 0.461 46 E N -0.036 120.195 120.200 0.052 0.000 2.077 46 E HA -0.181 4.170 4.350 0.001 0.000 0.193 46 E C 2.260 178.861 176.600 0.003 0.000 0.989 46 E CA 1.549 57.965 56.400 0.026 0.000 0.800 46 E CB -0.224 29.489 29.700 0.021 0.000 0.746 46 E HN 0.441 nan 8.360 nan 0.000 0.452 47 V N 1.226 121.126 119.914 -0.024 0.000 2.295 47 V HA -0.243 3.878 4.120 0.001 0.000 0.246 47 V C 2.277 178.308 176.094 -0.105 0.000 1.049 47 V CA 1.457 63.685 62.300 -0.120 0.000 1.024 47 V CB -0.398 31.260 31.823 -0.275 0.000 0.648 47 V HN 0.253 nan 8.190 nan 0.000 0.447 48 L N 0.529 121.744 121.223 -0.013 0.000 2.083 48 L HA -0.184 4.157 4.340 0.001 0.000 0.209 48 L C 2.423 179.337 176.870 0.072 0.000 1.083 48 L CA 2.237 57.127 54.840 0.082 0.000 0.752 48 L CB -0.812 41.364 42.059 0.196 0.000 0.899 48 L HN 0.323 nan 8.230 nan 0.000 0.433 49 K N -1.367 119.060 120.400 0.045 0.000 2.026 49 K HA -0.179 4.141 4.320 0.001 0.000 0.208 49 K C 1.875 178.499 176.600 0.041 0.000 1.048 49 K CA 2.015 58.321 56.287 0.030 0.000 0.929 49 K CB -0.298 32.214 32.500 0.019 0.000 0.713 49 K HN 0.385 nan 8.250 nan 0.000 0.439 50 T N 2.108 116.677 114.554 0.025 0.000 2.652 50 T HA -0.142 4.208 4.350 0.001 0.000 0.267 50 T C 1.839 176.564 174.700 0.042 0.000 1.039 50 T CA 1.646 63.762 62.100 0.028 0.000 1.153 50 T CB -0.207 68.662 68.868 0.002 0.000 0.863 50 T HN 0.177 nan 8.240 nan 0.000 0.428 51 L N 0.796 122.035 121.223 0.027 0.000 2.083 51 L HA -0.078 4.263 4.340 0.001 0.000 0.209 51 L C 2.733 179.658 176.870 0.091 0.000 1.083 51 L CA 0.957 55.819 54.840 0.036 0.000 0.752 51 L CB -0.537 41.536 42.059 0.023 0.000 0.899 51 L HN 0.208 nan 8.230 nan 0.000 0.433 52 S N -0.358 115.441 115.700 0.166 0.000 2.515 52 S HA -0.018 4.453 4.470 0.001 0.000 0.231 52 S C 1.933 176.786 174.600 0.422 0.000 0.987 52 S CA 0.864 59.272 58.200 0.346 0.000 0.936 52 S CB -0.040 63.335 63.200 0.292 0.000 0.766 52 S HN 0.475 nan 8.310 nan 0.000 0.528 53 A N 0.571 123.539 122.820 0.247 0.000 2.178 53 A HA 0.297 4.618 4.320 0.001 0.000 0.211 53 A C 1.792 179.460 177.584 0.139 0.000 1.157 53 A CA 0.320 52.521 52.037 0.273 0.000 0.780 53 A CB -0.235 18.872 19.000 0.178 0.000 0.828 53 A HN 0.455 nan 8.150 nan 0.000 0.476 54 L N -0.770 120.458 121.223 0.009 0.000 2.209 54 L HA 0.006 4.347 4.340 0.001 0.000 0.207 54 L C -0.696 176.112 176.870 -0.103 0.000 1.094 54 L CA 0.579 55.432 54.840 0.021 0.000 0.790 54 L CB -1.237 40.875 42.059 0.089 0.000 0.932 54 L HN 0.164 nan 8.230 nan 0.000 0.447 55 P HA -0.157 nan 4.420 nan 0.000 0.218 55 P C 0.971 178.120 177.300 -0.251 0.000 1.149 55 P CA 1.412 64.183 63.100 -0.547 0.000 0.817 55 P CB -0.066 30.983 31.700 -1.084 0.000 0.785 56 W N -0.007 121.540 121.300 0.412 0.000 2.402 56 W HA 0.075 4.736 4.660 0.003 0.000 0.286 56 W C 2.321 179.091 176.519 0.418 0.000 1.221 56 W CA 0.436 58.052 57.345 0.452 0.000 1.257 56 W CB -1.248 28.349 29.460 0.228 0.000 1.120 56 W HN -0.142 nan 8.180 nan 0.000 0.551 57 A N 0.725 123.753 122.820 0.347 0.000 2.168 57 A HA 0.222 4.543 4.320 0.001 0.000 0.215 57 A C 1.889 179.624 177.584 0.251 0.000 1.152 57 A CA 1.360 53.555 52.037 0.262 0.000 0.716 57 A CB -0.723 18.369 19.000 0.153 0.000 0.794 57 A HN 0.178 nan 8.150 nan 0.000 0.465 58 A N -1.687 121.250 122.820 0.195 0.000 2.415 58 A HA 0.530 4.851 4.320 0.001 0.000 0.248 58 A C 0.276 177.772 177.584 -0.145 0.000 1.299 58 A CA -0.217 51.811 52.037 -0.015 0.000 0.899 58 A CB -0.430 18.448 19.000 -0.203 0.000 0.997 58 A HN 0.354 nan 8.150 nan 0.000 0.506 59 F N 0.170 120.243 119.950 0.205 0.000 2.963 59 F HA 0.365 4.893 4.527 0.002 0.000 0.321 59 F C 1.481 177.528 175.800 0.412 0.000 1.234 59 F CA -0.594 57.576 58.000 0.283 0.000 1.296 59 F CB 0.307 39.338 39.000 0.052 0.000 0.981 59 F HN 0.228 nan 8.300 nan 0.000 0.507 60 G N 0.886 109.941 108.800 0.424 0.000 2.683 60 G HA2 0.225 4.186 3.960 0.001 0.000 0.260 60 G HA3 0.225 4.186 3.960 0.001 0.000 0.260 60 G C -2.512 172.585 174.900 0.330 0.000 1.238 60 G CA -1.226 44.082 45.100 0.347 0.000 0.934 60 G HN -0.059 nan 8.290 nan 0.000 0.534 61 P HA 0.124 nan 4.420 nan 0.000 0.258 61 P C 0.823 178.086 177.300 -0.062 0.000 1.172 61 P CA 1.551 64.670 63.100 0.032 0.000 0.762 61 P CB 0.525 32.255 31.700 0.051 0.000 0.764 62 G N 2.690 111.355 108.800 -0.224 0.000 2.153 62 G HA2 -0.255 3.706 3.960 0.001 0.000 0.252 62 G HA3 -0.255 3.706 3.960 0.001 0.000 0.252 62 G C 0.458 175.211 174.900 -0.244 0.000 0.994 62 G CA 0.485 45.442 45.100 -0.238 0.000 0.698 62 G HN 0.737 nan 8.290 nan 0.000 0.521 63 T N -1.620 112.766 114.554 -0.281 0.000 3.240 63 T HA 0.558 4.909 4.350 0.001 0.000 0.248 63 T C 0.319 174.823 174.700 -0.326 0.000 0.929 63 T CA 0.024 62.000 62.100 -0.206 0.000 0.939 63 T CB 0.513 69.360 68.868 -0.035 0.000 1.114 63 T HN 0.305 nan 8.240 nan 0.000 0.558 64 E N 1.042 120.872 120.200 -0.617 0.000 2.392 64 E HA 0.626 4.977 4.350 0.001 0.000 0.264 64 E C 0.828 177.333 176.600 -0.159 0.000 1.024 64 E CA 0.731 56.823 56.400 -0.513 0.000 0.903 64 E CB 0.648 30.040 29.700 -0.512 0.000 0.963 64 E HN 0.783 nan 8.360 nan 0.000 0.432 65 G N 0.002 108.793 108.800 -0.014 0.000 2.368 65 G HA2 0.461 4.422 3.960 0.001 0.000 0.302 65 G HA3 0.461 4.422 3.960 0.001 0.000 0.302 65 G C 0.206 175.119 174.900 0.021 0.000 1.329 65 G CA -0.019 45.070 45.100 -0.018 0.000 0.935 65 G HN 0.984 nan 8.290 nan 0.000 0.590 66 G N -0.151 108.640 108.800 -0.014 0.000 2.566 66 G HA2 -0.127 3.834 3.960 0.001 0.000 0.280 66 G HA3 -0.127 3.834 3.960 0.001 0.000 0.280 66 G C 0.289 175.165 174.900 -0.039 0.000 1.225 66 G CA 1.076 46.167 45.100 -0.016 0.000 0.966 66 G HN 1.364 nan 8.290 nan 0.000 0.560 67 D N 1.665 122.020 120.400 -0.076 0.000 2.463 67 D HA 0.527 5.168 4.640 0.001 0.000 0.224 67 D C 1.040 177.201 176.300 -0.232 0.000 1.174 67 D CA 0.719 54.553 54.000 -0.275 0.000 0.829 67 D CB 0.174 40.637 40.800 -0.562 0.000 0.993 67 D HN 0.834 nan 8.370 nan 0.000 0.497 68 A N 0.840 123.688 122.820 0.045 0.000 2.409 68 A HA 0.347 4.667 4.320 0.001 0.000 0.262 68 A C 0.641 178.318 177.584 0.154 0.000 1.113 68 A CA -0.313 51.836 52.037 0.187 0.000 0.790 68 A CB 0.481 19.734 19.000 0.421 0.000 1.046 68 A HN 0.041 nan 8.150 nan 0.000 0.496 69 R N 3.221 123.796 120.500 0.124 0.000 2.539 69 R HA 0.221 4.562 4.340 0.001 0.000 0.275 69 R C -1.536 174.897 176.300 0.221 0.000 1.077 69 R CA -1.480 54.705 56.100 0.142 0.000 1.097 69 R CB 0.605 30.986 30.300 0.136 0.000 1.018 69 R HN 0.557 nan 8.270 nan 0.000 0.483 70 P HA -0.112 nan 4.420 nan 0.000 0.223 70 P C 0.097 177.568 177.300 0.285 0.000 1.151 70 P CA 1.113 64.428 63.100 0.358 0.000 0.787 70 P CB 0.329 32.149 31.700 0.201 0.000 0.788 71 E N -0.079 120.236 120.200 0.193 0.000 2.331 71 E HA -0.116 4.235 4.350 0.001 0.000 0.199 71 E C 1.977 178.632 176.600 0.093 0.000 1.008 71 E CA 0.576 57.095 56.400 0.197 0.000 0.843 71 E CB -0.999 28.835 29.700 0.224 0.000 0.761 71 E HN 0.310 nan 8.360 nan 0.000 0.507 72 I N -0.451 119.942 120.570 -0.296 0.000 2.248 72 I HA -0.276 3.895 4.170 0.001 0.000 0.248 72 I C 1.574 177.145 176.117 -0.910 0.000 1.107 72 I CA 1.118 61.710 61.300 -1.180 0.000 1.373 72 I CB -0.190 36.559 38.000 -2.086 0.000 1.055 72 I HN 0.308 nan 8.210 nan 0.000 0.418 73 W N -0.235 120.961 121.300 -0.173 0.000 3.013 73 W HA 0.125 4.786 4.660 0.001 0.000 0.280 73 W C 2.643 179.145 176.519 -0.030 0.000 1.249 73 W CA 0.790 58.078 57.345 -0.096 0.000 1.577 73 W CB -0.466 28.955 29.460 -0.065 0.000 1.057 73 W HN 0.207 nan 8.180 nan 0.000 0.613 74 S N -0.918 114.889 115.700 0.178 0.000 2.478 74 S HA -0.014 4.457 4.470 0.001 0.000 0.222 74 S C 0.294 174.951 174.600 0.094 0.000 1.008 74 S CA 0.615 58.892 58.200 0.129 0.000 0.928 74 S CB -0.119 63.153 63.200 0.120 0.000 0.781 74 S HN -0.106 nan 8.310 nan 0.000 0.518 75 D N 1.345 121.795 120.400 0.084 0.000 2.749 75 D HA 0.622 5.263 4.640 0.001 0.000 0.338 75 D C 0.845 177.178 176.300 0.054 0.000 1.236 75 D CA -0.069 53.987 54.000 0.093 0.000 0.845 75 D CB 0.938 41.839 40.800 0.168 0.000 1.080 75 D HN 0.317 nan 8.370 nan 0.000 0.497 76 A N 0.853 123.690 122.820 0.027 0.000 1.840 76 A HA 0.069 4.389 4.320 0.001 0.000 0.214 76 A C 2.237 179.840 177.584 0.032 0.000 1.198 76 A CA 1.500 53.541 52.037 0.006 0.000 0.608 76 A CB -0.477 18.540 19.000 0.028 0.000 0.839 76 A HN 0.372 nan 8.150 nan 0.000 0.443 77 A N -0.238 122.600 122.820 0.031 0.000 1.940 77 A HA -0.226 4.095 4.320 0.001 0.000 0.221 77 A C 2.433 180.020 177.584 0.005 0.000 1.190 77 A CA 2.602 54.648 52.037 0.015 0.000 0.647 77 A CB -1.067 17.942 19.000 0.015 0.000 0.821 77 A HN 0.479 nan 8.150 nan 0.000 0.457 78 S N -1.762 113.962 115.700 0.039 0.000 2.368 78 S HA -0.071 4.400 4.470 0.001 0.000 0.224 78 S C 1.628 176.254 174.600 0.043 0.000 1.029 78 S CA 1.242 59.479 58.200 0.061 0.000 0.988 78 S CB -0.459 62.822 63.200 0.135 0.000 0.838 78 S HN 0.621 nan 8.310 nan 0.000 0.462 79 F N 2.557 122.393 119.950 -0.190 0.000 2.134 79 F HA -0.062 4.465 4.527 0.001 0.000 0.299 79 F C 2.220 177.806 175.800 -0.357 0.000 1.097 79 F CA 1.577 59.297 58.000 -0.466 0.000 1.264 79 F CB -0.279 38.271 39.000 -0.750 0.000 1.001 79 F HN 0.030 nan 8.300 nan 0.000 0.479 80 K N -0.265 120.015 120.400 -0.199 0.000 2.063 80 K HA -0.220 4.100 4.320 0.001 0.000 0.208 80 K C 2.161 178.590 176.600 -0.285 0.000 1.048 80 K CA 1.520 57.664 56.287 -0.238 0.000 0.928 80 K CB -0.160 32.293 32.500 -0.078 0.000 0.713 80 K HN 0.255 nan 8.250 nan 0.000 0.442 81 Q N 0.837 120.518 119.800 -0.198 0.000 2.096 81 Q HA -0.171 4.170 4.340 0.001 0.000 0.204 81 Q C 1.957 177.808 176.000 -0.248 0.000 0.982 81 Q CA 1.522 57.221 55.803 -0.174 0.000 0.850 81 Q CB -0.071 28.606 28.738 -0.101 0.000 0.901 81 Q HN 0.367 nan 8.270 nan 0.000 0.422 82 K N 0.682 120.887 120.400 -0.325 0.000 2.057 82 K HA -0.182 4.139 4.320 0.001 0.000 0.206 82 K C 2.189 178.466 176.600 -0.539 0.000 1.050 82 K CA 1.496 57.560 56.287 -0.372 0.000 0.935 82 K CB -0.119 32.182 32.500 -0.332 0.000 0.715 82 K HN 0.407 nan 8.250 nan 0.000 0.439 83 Q N 0.575 119.858 119.800 -0.861 0.000 2.119 83 Q HA -0.147 4.194 4.340 0.001 0.000 0.201 83 Q C 1.942 177.616 176.000 -0.544 0.000 0.972 83 Q CA 0.991 56.163 55.803 -1.051 0.000 0.847 83 Q CB -0.080 27.652 28.738 -1.677 0.000 0.903 83 Q HN 0.161 nan 8.270 nan 0.000 0.433 84 Q N 0.619 120.184 119.800 -0.393 0.000 2.119 84 Q HA -0.040 4.300 4.340 0.001 0.000 0.201 84 Q C 2.228 178.119 176.000 -0.181 0.000 0.972 84 Q CA 1.532 57.197 55.803 -0.229 0.000 0.847 84 Q CB -0.274 28.362 28.738 -0.170 0.000 0.903 84 Q HN 0.568 nan 8.270 nan 0.000 0.433 85 A N 0.660 123.374 122.820 -0.178 0.000 1.877 85 A HA -0.185 4.136 4.320 0.001 0.000 0.216 85 A C 1.927 179.440 177.584 -0.118 0.000 1.186 85 A CA 1.329 53.286 52.037 -0.132 0.000 0.620 85 A CB -0.872 18.056 19.000 -0.120 0.000 0.822 85 A HN 0.384 nan 8.150 nan 0.000 0.443 86 F N 0.996 120.786 119.950 -0.268 0.000 2.095 86 F HA -0.230 4.298 4.527 0.001 0.000 0.298 86 F C 2.362 178.066 175.800 -0.160 0.000 1.104 86 F CA 2.307 60.163 58.000 -0.240 0.000 1.232 86 F CB -0.592 38.214 39.000 -0.323 0.000 0.987 86 F HN 0.343 nan 8.300 nan 0.000 0.475 87 Q N -0.063 119.487 119.800 -0.417 0.000 2.167 87 Q HA -0.191 4.150 4.340 0.001 0.000 0.202 87 Q C 1.827 177.647 176.000 -0.300 0.000 0.970 87 Q CA 1.468 57.018 55.803 -0.423 0.000 0.855 87 Q CB -0.351 28.297 28.738 -0.150 0.000 0.911 87 Q HN 0.419 nan 8.270 nan 0.000 0.438 88 D N 0.669 120.941 120.400 -0.213 0.000 2.116 88 D HA -0.166 4.475 4.640 0.001 0.000 0.193 88 D C 1.589 177.794 176.300 -0.159 0.000 0.998 88 D CA 1.024 54.935 54.000 -0.149 0.000 0.836 88 D CB -0.327 40.404 40.800 -0.115 0.000 0.951 88 D HN 0.168 nan 8.370 nan 0.000 0.449 89 N N 0.418 118.998 118.700 -0.199 0.000 2.120 89 N HA -0.101 4.640 4.740 0.001 0.000 0.188 89 N C 1.889 177.288 175.510 -0.186 0.000 1.024 89 N CA 0.366 53.315 53.050 -0.168 0.000 0.852 89 N CB -0.232 38.160 38.487 -0.158 0.000 1.003 89 N HN 0.181 nan 8.380 nan 0.000 0.424 90 I N 0.952 121.321 120.570 -0.335 0.000 2.248 90 I HA -0.206 3.965 4.170 0.001 0.000 0.248 90 I C 2.162 178.206 176.117 -0.121 0.000 1.107 90 I CA 0.814 61.963 61.300 -0.252 0.000 1.373 90 I CB -1.120 36.649 38.000 -0.385 0.000 1.055 90 I HN -0.080 nan 8.210 nan 0.000 0.418 91 V N 0.907 120.749 119.914 -0.120 0.000 2.332 91 V HA -0.299 3.822 4.120 0.001 0.000 0.248 91 V C 2.625 178.697 176.094 -0.036 0.000 1.055 91 V CA 1.849 64.111 62.300 -0.063 0.000 1.038 91 V CB -0.760 31.026 31.823 -0.061 0.000 0.651 91 V HN 0.422 nan 8.190 nan 0.000 0.450 92 K N -0.493 119.883 120.400 -0.039 0.000 2.097 92 K HA -0.188 4.133 4.320 0.001 0.000 0.206 92 K C 2.159 178.767 176.600 0.013 0.000 1.049 92 K CA 1.468 57.747 56.287 -0.013 0.000 0.933 92 K CB -0.195 32.297 32.500 -0.014 0.000 0.717 92 K HN 0.343 nan 8.250 nan 0.000 0.442 93 L N 0.989 122.225 121.223 0.022 0.000 2.046 93 L HA -0.139 4.202 4.340 0.001 0.000 0.208 93 L C 2.058 178.967 176.870 0.065 0.000 1.077 93 L CA 1.692 56.574 54.840 0.070 0.000 0.747 93 L CB -0.526 41.599 42.059 0.110 0.000 0.896 93 L HN 0.043 nan 8.230 nan 0.000 0.432 94 S N -0.246 115.478 115.700 0.040 0.000 2.359 94 S HA -0.208 4.263 4.470 0.001 0.000 0.224 94 S C 2.097 176.718 174.600 0.036 0.000 1.035 94 S CA 1.214 59.437 58.200 0.038 0.000 1.018 94 S CB -0.659 62.552 63.200 0.018 0.000 0.876 94 S HN 0.667 nan 8.310 nan 0.000 0.448 95 A N 1.541 124.375 122.820 0.024 0.000 1.902 95 A HA 0.083 4.404 4.320 0.001 0.000 0.217 95 A C 2.366 179.970 177.584 0.033 0.000 1.181 95 A CA 1.770 53.821 52.037 0.023 0.000 0.623 95 A CB -1.118 17.890 19.000 0.012 0.000 0.818 95 A HN 0.523 nan 8.150 nan 0.000 0.443 96 A N -0.161 122.682 122.820 0.038 0.000 1.902 96 A HA 0.150 4.471 4.320 0.001 0.000 0.217 96 A C 2.515 180.139 177.584 0.066 0.000 1.181 96 A CA 2.179 54.241 52.037 0.043 0.000 0.623 96 A CB -1.026 17.996 19.000 0.037 0.000 0.818 96 A HN 1.057 nan 8.150 nan 0.000 0.443 97 A N -0.099 122.769 122.820 0.080 0.000 1.898 97 A HA -0.154 4.167 4.320 0.001 0.000 0.216 97 A C 1.745 179.385 177.584 0.093 0.000 1.181 97 A CA 1.847 53.950 52.037 0.111 0.000 0.620 97 A CB -0.571 18.494 19.000 0.108 0.000 0.819 97 A HN 0.438 nan 8.150 nan 0.000 0.442 98 D N 0.035 120.473 120.400 0.064 0.000 2.178 98 D HA -0.001 4.640 4.640 0.001 0.000 0.202 98 D C 1.952 178.280 176.300 0.047 0.000 0.974 98 D CA 1.372 55.400 54.000 0.047 0.000 0.841 98 D CB -0.256 40.564 40.800 0.033 0.000 0.953 98 D HN 0.440 nan 8.370 nan 0.000 0.478 99 A N -0.198 122.653 122.820 0.053 0.000 2.169 99 A HA 0.367 4.688 4.320 0.001 0.000 0.212 99 A C 1.752 179.379 177.584 0.071 0.000 1.153 99 A CA 1.007 53.074 52.037 0.049 0.000 0.756 99 A CB -0.281 18.743 19.000 0.040 0.000 0.813 99 A HN 0.225 nan 8.150 nan 0.000 0.471 100 G N -0.121 108.745 108.800 0.111 0.000 2.221 100 G HA2 -0.242 3.719 3.960 0.001 0.000 0.265 100 G HA3 -0.242 3.719 3.960 0.001 0.000 0.265 100 G C -0.203 174.828 174.900 0.218 0.000 1.041 100 G CA 0.427 45.640 45.100 0.188 0.000 0.807 100 G HN 0.582 nan 8.290 nan 0.000 0.502 101 D N -0.098 120.376 120.400 0.123 0.000 2.454 101 D HA 0.393 5.034 4.640 0.001 0.000 0.225 101 D C 1.437 177.702 176.300 -0.058 0.000 1.081 101 D CA -0.775 53.251 54.000 0.044 0.000 0.864 101 D CB 0.960 41.776 40.800 0.026 0.000 1.040 101 D HN 0.042 nan 8.370 nan 0.000 0.517 102 L N 4.285 125.411 121.223 -0.161 0.000 2.083 102 L HA -0.081 4.260 4.340 0.001 0.000 0.209 102 L C 1.463 178.207 176.870 -0.210 0.000 1.083 102 L CA 1.773 56.382 54.840 -0.386 0.000 0.752 102 L CB -0.226 41.561 42.059 -0.453 0.000 0.899 102 L HN 0.355 nan 8.230 nan 0.000 0.433 103 D N -0.247 120.086 120.400 -0.112 0.000 2.097 103 D HA -0.193 4.448 4.640 0.001 0.000 0.195 103 D C 2.150 178.421 176.300 -0.048 0.000 0.989 103 D CA 1.289 55.248 54.000 -0.068 0.000 0.827 103 D CB 0.084 40.861 40.800 -0.037 0.000 0.966 103 D HN 0.387 nan 8.370 nan 0.000 0.456 104 K N 0.060 120.439 120.400 -0.036 0.000 2.097 104 K HA -0.115 4.206 4.320 0.001 0.000 0.205 104 K C 2.152 178.750 176.600 -0.004 0.000 1.050 104 K CA 0.268 56.548 56.287 -0.011 0.000 0.938 104 K CB -0.131 32.370 32.500 0.001 0.000 0.718 104 K HN 0.044 nan 8.250 nan 0.000 0.442 105 L N 1.582 122.780 121.223 -0.041 0.000 2.017 105 L HA -0.189 4.152 4.340 0.001 0.000 0.208 105 L C 2.236 179.109 176.870 0.005 0.000 1.073 105 L CA 1.592 56.414 54.840 -0.029 0.000 0.745 105 L CB -0.159 41.818 42.059 -0.136 0.000 0.894 105 L HN 0.033 nan 8.230 nan 0.000 0.432 106 R N -0.757 119.711 120.500 -0.054 0.000 2.073 106 R HA -0.150 4.191 4.340 0.001 0.000 0.234 106 R C 2.263 178.610 176.300 0.079 0.000 1.134 106 R CA 1.378 57.468 56.100 -0.017 0.000 0.952 106 R CB -0.731 29.532 30.300 -0.063 0.000 0.850 106 R HN 0.522 nan 8.270 nan 0.000 0.433 107 A N 1.265 124.115 122.820 0.049 0.000 1.877 107 A HA -0.101 4.220 4.320 0.001 0.000 0.216 107 A C 2.391 180.031 177.584 0.093 0.000 1.186 107 A CA 1.677 53.749 52.037 0.060 0.000 0.620 107 A CB -0.717 18.301 19.000 0.029 0.000 0.822 107 A HN 0.403 nan 8.150 nan 0.000 0.443 108 A N -1.416 121.462 122.820 0.097 0.000 1.933 108 A HA -0.058 4.262 4.320 0.001 0.000 0.218 108 A C 2.061 179.756 177.584 0.186 0.000 1.175 108 A CA 1.544 53.646 52.037 0.107 0.000 0.628 108 A CB -0.722 18.331 19.000 0.089 0.000 0.814 108 A HN 0.650 nan 8.150 nan 0.000 0.444 109 F N 1.050 121.052 119.950 0.087 0.000 2.134 109 F HA -0.060 4.468 4.527 0.001 0.000 0.299 109 F C 2.323 178.257 175.800 0.222 0.000 1.097 109 F CA 1.576 59.680 58.000 0.172 0.000 1.264 109 F CB -0.502 38.520 39.000 0.038 0.000 1.001 109 F HN 0.230 nan 8.300 nan 0.000 0.479 110 G N -0.308 108.659 108.800 0.277 0.000 2.418 110 G HA2 -0.276 3.685 3.960 0.001 0.000 0.217 110 G HA3 -0.276 3.685 3.960 0.001 0.000 0.217 110 G C 1.363 176.305 174.900 0.069 0.000 1.158 110 G CA 1.064 46.261 45.100 0.161 0.000 0.771 110 G HN 0.299 nan 8.290 nan 0.000 0.545 111 D N 0.229 120.664 120.400 0.059 0.000 2.104 111 D HA -0.109 4.532 4.640 0.001 0.000 0.194 111 D C 2.806 179.094 176.300 -0.019 0.000 0.994 111 D CA 0.927 54.935 54.000 0.014 0.000 0.830 111 D CB -0.557 40.249 40.800 0.011 0.000 0.959 111 D HN 0.174 nan 8.370 nan 0.000 0.452 112 V N 0.933 120.833 119.914 -0.023 0.000 2.287 112 V HA -0.205 3.916 4.120 0.001 0.000 0.248 112 V C 2.556 178.529 176.094 -0.201 0.000 1.053 112 V CA 2.135 64.377 62.300 -0.097 0.000 1.027 112 V CB -1.080 30.680 31.823 -0.104 0.000 0.646 112 V HN 0.266 nan 8.190 nan 0.000 0.447 113 G N -0.519 108.168 108.800 -0.188 0.000 2.440 113 G HA2 -0.239 3.722 3.960 0.001 0.000 0.218 113 G HA3 -0.239 3.722 3.960 0.001 0.000 0.218 113 G C 1.756 176.584 174.900 -0.119 0.000 1.154 113 G CA 1.104 46.098 45.100 -0.176 0.000 0.767 113 G HN 0.633 nan 8.290 nan 0.000 0.552 114 A N 0.372 123.153 122.820 -0.066 0.000 1.933 114 A HA 0.004 4.325 4.320 0.001 0.000 0.218 114 A C 2.621 180.149 177.584 -0.093 0.000 1.175 114 A CA 2.269 54.272 52.037 -0.058 0.000 0.628 114 A CB -0.685 18.297 19.000 -0.031 0.000 0.814 114 A HN 0.408 nan 8.150 nan 0.000 0.444 115 S N -1.128 114.518 115.700 -0.090 0.000 2.387 115 S HA -0.157 4.314 4.470 0.001 0.000 0.226 115 S C 1.976 176.447 174.600 -0.215 0.000 1.026 115 S CA 1.343 59.490 58.200 -0.089 0.000 0.972 115 S CB -0.787 62.427 63.200 0.024 0.000 0.814 115 S HN 0.700 nan 8.310 nan 0.000 0.477 116 C N 1.522 120.639 119.300 -0.304 0.000 2.413 116 C HA -0.047 4.414 4.460 0.001 0.000 0.277 116 C C 2.658 177.283 174.990 -0.607 0.000 1.228 116 C CA 1.202 59.881 59.018 -0.565 0.000 1.731 116 C CB -1.250 26.200 27.740 -0.484 0.000 2.042 116 C HN 0.678 nan 8.230 nan 0.000 0.468 117 K N 1.289 121.514 120.400 -0.293 0.000 2.097 117 K HA -0.117 4.203 4.320 0.001 0.000 0.206 117 K C 2.160 178.677 176.600 -0.140 0.000 1.049 117 K CA 1.492 57.692 56.287 -0.144 0.000 0.933 117 K CB -0.316 32.151 32.500 -0.056 0.000 0.717 117 K HN 0.416 nan 8.250 nan 0.000 0.442 118 A N 0.835 123.562 122.820 -0.156 0.000 1.908 118 A HA -0.223 4.097 4.320 0.001 0.000 0.218 118 A C 2.463 179.968 177.584 -0.131 0.000 1.181 118 A CA 1.763 53.727 52.037 -0.123 0.000 0.627 118 A CB -1.269 17.661 19.000 -0.116 0.000 0.818 118 A HN 0.641 nan 8.150 nan 0.000 0.445 119 C N -0.835 118.345 119.300 -0.199 0.000 2.453 119 C HA -0.088 4.372 4.460 0.001 0.000 0.277 119 C C 2.567 177.588 174.990 0.053 0.000 1.262 119 C CA 1.355 60.314 59.018 -0.098 0.000 1.718 119 C CB -1.598 25.987 27.740 -0.258 0.000 2.031 119 C HN 0.756 nan 8.230 nan 0.000 0.480 120 H N 0.092 119.172 119.070 0.016 0.000 2.387 120 H HA -0.148 4.408 4.556 0.001 0.000 0.299 120 H C 1.873 177.243 175.328 0.071 0.000 1.099 120 H CA 1.691 57.781 56.048 0.070 0.000 1.315 120 H CB -0.125 29.592 29.762 -0.075 0.000 1.380 120 H HN 0.481 nan 8.280 nan 0.000 0.513 121 D N 0.491 120.950 120.400 0.097 0.000 2.126 121 D HA -0.192 4.449 4.640 0.001 0.000 0.190 121 D C 2.223 178.494 176.300 -0.048 0.000 1.001 121 D CA 1.619 55.628 54.000 0.015 0.000 0.841 121 D CB -0.314 40.461 40.800 -0.043 0.000 0.949 121 D HN 0.481 nan 8.370 nan 0.000 0.446 122 A N -1.326 121.388 122.820 -0.177 0.000 1.984 122 A HA -0.017 4.304 4.320 0.001 0.000 0.214 122 A C 1.058 178.340 177.584 -0.503 0.000 1.173 122 A CA 0.700 52.436 52.037 -0.502 0.000 0.673 122 A CB -0.070 18.353 19.000 -0.962 0.000 0.830 122 A HN 0.260 nan 8.150 nan 0.000 0.453 123 Y N -3.212 117.158 120.300 0.116 0.000 2.610 123 Y HA 0.379 4.930 4.550 0.001 0.000 0.254 123 Y C -0.047 175.957 175.900 0.173 0.000 1.110 123 Y CA -1.527 56.636 58.100 0.105 0.000 1.238 123 Y CB 0.273 38.802 38.460 0.115 0.000 1.322 123 Y HN 0.230 nan 8.280 nan 0.000 0.547 124 F N 2.172 122.240 119.950 0.196 0.000 2.420 124 F HA 0.450 4.978 4.527 0.001 0.000 0.342 124 F C 0.179 176.027 175.800 0.080 0.000 1.113 124 F CA -1.187 56.898 58.000 0.141 0.000 1.059 124 F CB 0.818 39.874 39.000 0.093 0.000 1.128 124 F HN -0.294 nan 8.300 nan 0.000 0.475 125 K N 7.020 127.107 120.400 -0.522 0.000 2.237 125 K HA 0.083 4.404 4.320 0.001 0.000 0.283 125 K C 0.048 176.475 176.600 -0.288 0.000 1.080 125 K CA -0.031 56.059 56.287 -0.328 0.000 0.965 125 K CB 0.331 32.648 32.500 -0.305 0.000 1.098 125 K HN 0.646 nan 8.250 nan 0.000 0.434 126 K N 0.000 120.439 120.400 0.066 0.000 2.780 126 K HA 0.000 4.321 4.320 0.001 0.000 0.191 126 K CA 0.000 56.410 56.287 0.204 0.000 0.838 126 K CB 0.000 32.619 32.500 0.199 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543