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 1cgo_1_A DATA FIRST_RESID 2 DATA SEQUENCE FAKPEDAVKY RQSALTLMAS HFGRMTPVVK GQAPYDAAQI KANVEVLKTL DATA SEQUENCE TALPWAAFGP GTEGGDARPE IWSDAASFKQ KQQAFQDNIV KLSAAADAGD DATA SEQUENCE LDKLRAAFGD VGASCKACHD AYRK 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 0.000 175.775 175.800 -0.042 0.000 0.967 2 F CA 0.000 57.962 58.000 -0.063 0.000 1.383 2 F CB 0.000 38.953 39.000 -0.078 0.000 1.145 3 A N 2.100 125.006 122.820 0.143 0.000 1.898 3 A HA 0.116 4.436 4.320 0.001 0.000 0.216 3 A C 0.566 178.187 177.584 0.061 0.000 1.181 3 A CA 1.257 53.337 52.037 0.071 0.000 0.620 3 A CB -0.131 18.897 19.000 0.046 0.000 0.819 3 A HN 0.646 nan 8.150 nan 0.000 0.442 4 K N -1.642 118.796 120.400 0.064 0.000 2.400 4 K HA 0.452 4.772 4.320 0.001 0.000 0.246 4 K C -2.407 174.193 176.600 0.000 0.000 0.995 4 K CA -2.079 54.221 56.287 0.020 0.000 0.840 4 K CB 1.335 33.835 32.500 0.000 0.000 1.293 4 K HN -0.229 nan 8.250 nan 0.000 0.445 5 P HA -0.171 nan 4.420 nan 0.000 0.218 5 P C 0.327 177.554 177.300 -0.121 0.000 1.148 5 P CA 1.376 64.427 63.100 -0.080 0.000 0.822 5 P CB 0.275 31.919 31.700 -0.094 0.000 0.784 6 E N -0.180 119.967 120.200 -0.088 0.000 2.160 6 E HA -0.167 4.183 4.350 0.001 0.000 0.195 6 E C 1.670 178.197 176.600 -0.122 0.000 0.991 6 E CA 1.161 57.507 56.400 -0.090 0.000 0.810 6 E CB -0.685 28.983 29.700 -0.054 0.000 0.742 6 E HN 0.319 nan 8.360 nan 0.000 0.466 7 D N -0.284 120.045 120.400 -0.118 0.000 2.224 7 D HA -0.044 4.596 4.640 0.001 0.000 0.205 7 D C 1.731 177.733 176.300 -0.497 0.000 0.965 7 D CA 1.149 55.067 54.000 -0.138 0.000 0.852 7 D CB -0.070 40.760 40.800 0.050 0.000 0.947 7 D HN 0.217 nan 8.370 nan 0.000 0.494 8 A N 0.611 122.978 122.820 -0.755 0.000 1.930 8 A HA -0.046 4.274 4.320 0.001 0.000 0.215 8 A C 2.465 179.678 177.584 -0.619 0.000 1.176 8 A CA 0.607 51.892 52.037 -1.253 0.000 0.632 8 A CB -0.451 18.019 19.000 -0.884 0.000 0.819 8 A HN 0.104 nan 8.150 nan 0.000 0.445 9 V N 0.538 120.236 119.914 -0.361 0.000 2.358 9 V HA -0.259 3.861 4.120 0.001 0.000 0.246 9 V C 2.540 178.522 176.094 -0.187 0.000 1.047 9 V CA 2.367 64.527 62.300 -0.233 0.000 1.035 9 V CB -0.640 31.102 31.823 -0.135 0.000 0.658 9 V HN 0.741 nan 8.190 nan 0.000 0.452 10 K N -0.598 119.706 120.400 -0.161 0.000 2.097 10 K HA -0.243 4.077 4.320 0.001 0.000 0.205 10 K C 2.266 178.814 176.600 -0.087 0.000 1.050 10 K CA 1.776 58.002 56.287 -0.101 0.000 0.938 10 K CB -0.397 32.063 32.500 -0.066 0.000 0.718 10 K HN 0.496 nan 8.250 nan 0.000 0.442 11 Y N 2.558 122.699 120.300 -0.265 0.000 2.145 11 Y HA -0.244 4.307 4.550 0.001 0.000 0.286 11 Y C 2.245 178.028 175.900 -0.196 0.000 1.145 11 Y CA 2.311 60.296 58.100 -0.192 0.000 1.148 11 Y CB -0.259 38.086 38.460 -0.192 0.000 0.981 11 Y HN 0.102 nan 8.280 nan 0.000 0.507 12 R N 0.082 120.561 120.500 -0.035 0.000 2.092 12 R HA -0.165 4.175 4.340 0.001 0.000 0.231 12 R C 1.971 178.171 176.300 -0.167 0.000 1.119 12 R CA 1.847 57.853 56.100 -0.157 0.000 0.970 12 R CB -0.858 29.182 30.300 -0.433 0.000 0.864 12 R HN 0.449 nan 8.270 nan 0.000 0.440 13 Q N 0.853 120.570 119.800 -0.137 0.000 2.119 13 Q HA -0.030 4.311 4.340 0.001 0.000 0.201 13 Q C 2.171 178.113 176.000 -0.096 0.000 0.972 13 Q CA 1.750 57.502 55.803 -0.085 0.000 0.847 13 Q CB 0.135 28.834 28.738 -0.065 0.000 0.903 13 Q HN 0.378 nan 8.270 nan 0.000 0.433 14 S N 0.614 116.229 115.700 -0.140 0.000 2.355 14 S HA -0.147 4.323 4.470 0.001 0.000 0.222 14 S C 2.039 176.533 174.600 -0.177 0.000 1.031 14 S CA 1.008 59.118 58.200 -0.149 0.000 0.993 14 S CB -0.241 62.847 63.200 -0.186 0.000 0.859 14 S HN 0.503 nan 8.310 nan 0.000 0.453 15 A N 1.326 123.975 122.820 -0.285 0.000 1.902 15 A HA -0.027 4.293 4.320 0.001 0.000 0.217 15 A C 2.107 179.613 177.584 -0.130 0.000 1.181 15 A CA 1.212 53.092 52.037 -0.262 0.000 0.623 15 A CB -0.740 18.046 19.000 -0.357 0.000 0.818 15 A HN 0.455 nan 8.150 nan 0.000 0.443 16 L N -0.945 120.213 121.223 -0.108 0.000 2.093 16 L HA -0.142 4.199 4.340 0.001 0.000 0.208 16 L C 2.775 179.652 176.870 0.011 0.000 1.085 16 L CA 1.615 56.434 54.840 -0.035 0.000 0.755 16 L CB -0.708 41.352 42.059 0.002 0.000 0.904 16 L HN 0.339 nan 8.230 nan 0.000 0.435 17 T N 0.133 114.683 114.554 -0.006 0.000 2.708 17 T HA -0.153 4.198 4.350 0.001 0.000 0.266 17 T C 1.957 176.690 174.700 0.054 0.000 1.037 17 T CA 1.168 63.280 62.100 0.019 0.000 1.146 17 T CB -0.169 68.697 68.868 -0.003 0.000 0.865 17 T HN 0.185 nan 8.240 nan 0.000 0.435 18 L N 0.427 121.679 121.223 0.049 0.000 2.046 18 L HA -0.089 4.252 4.340 0.001 0.000 0.208 18 L C 2.660 179.657 176.870 0.213 0.000 1.077 18 L CA 1.346 56.263 54.840 0.129 0.000 0.747 18 L CB -0.550 41.559 42.059 0.084 0.000 0.896 18 L HN 0.353 nan 8.230 nan 0.000 0.432 19 M N -0.175 119.511 119.600 0.144 0.000 2.080 19 M HA -0.233 4.247 4.480 0.001 0.000 0.260 19 M C 2.402 178.851 176.300 0.248 0.000 1.068 19 M CA 2.116 57.533 55.300 0.195 0.000 1.109 19 M CB -0.133 32.546 32.600 0.132 0.000 1.342 19 M HN 0.261 nan 8.290 nan 0.000 0.405 20 A N -0.661 122.268 122.820 0.181 0.000 1.917 20 A HA -0.218 4.102 4.320 0.001 0.000 0.219 20 A C 2.209 179.926 177.584 0.222 0.000 1.182 20 A CA 2.392 54.552 52.037 0.205 0.000 0.633 20 A CB -1.214 17.867 19.000 0.135 0.000 0.819 20 A HN 0.641 nan 8.150 nan 0.000 0.448 21 S N -1.435 114.354 115.700 0.148 0.000 2.355 21 S HA -0.186 4.285 4.470 0.001 0.000 0.222 21 S C 1.986 176.580 174.600 -0.011 0.000 1.031 21 S CA 1.265 59.490 58.200 0.042 0.000 0.993 21 S CB -0.618 62.560 63.200 -0.036 0.000 0.859 21 S HN 0.716 nan 8.310 nan 0.000 0.453 22 H N -1.006 118.159 119.070 0.159 0.000 2.491 22 H HA -0.009 4.547 4.556 0.001 0.000 0.290 22 H C 1.794 177.271 175.328 0.249 0.000 1.050 22 H CA 1.380 57.530 56.048 0.169 0.000 1.309 22 H CB -0.221 29.630 29.762 0.148 0.000 1.392 22 H HN 0.580 nan 8.280 nan 0.000 0.554 23 F N 0.738 120.820 119.950 0.220 0.000 2.188 23 F HA 0.131 4.659 4.527 0.001 0.000 0.289 23 F C 2.566 178.543 175.800 0.295 0.000 1.082 23 F CA 1.110 59.253 58.000 0.238 0.000 1.282 23 F CB -0.516 38.579 39.000 0.158 0.000 1.060 23 F HN -0.010 nan 8.300 nan 0.000 0.493 24 G N 1.245 110.194 108.800 0.248 0.000 2.462 24 G HA2 -0.291 3.670 3.960 0.001 0.000 0.220 24 G HA3 -0.291 3.670 3.960 0.001 0.000 0.220 24 G C 1.655 176.577 174.900 0.037 0.000 1.121 24 G CA 0.822 46.000 45.100 0.130 0.000 0.758 24 G HN 0.520 nan 8.290 nan 0.000 0.559 25 R N -0.229 120.283 120.500 0.020 0.000 2.285 25 R HA 0.165 4.505 4.340 0.001 0.000 0.213 25 R C 1.878 178.143 176.300 -0.058 0.000 1.068 25 R CA 0.944 57.029 56.100 -0.026 0.000 1.004 25 R CB -0.350 29.918 30.300 -0.053 0.000 0.873 25 R HN 0.363 nan 8.270 nan 0.000 0.467 26 M N 0.779 120.327 119.600 -0.086 0.000 2.502 26 M HA 0.088 4.568 4.480 0.001 0.000 0.243 26 M C 1.043 177.075 176.300 -0.445 0.000 1.130 26 M CA 0.601 55.773 55.300 -0.212 0.000 1.055 26 M CB 0.307 32.798 32.600 -0.181 0.000 1.457 26 M HN 0.102 nan 8.290 nan 0.000 0.488 27 T N 1.717 116.057 114.554 -0.356 0.000 2.665 27 T HA -0.101 4.249 4.350 0.001 0.000 0.268 27 T C -0.761 173.777 174.700 -0.270 0.000 1.035 27 T CA 1.450 63.332 62.100 -0.364 0.000 1.151 27 T CB -1.531 67.287 68.868 -0.082 0.000 0.862 27 T HN 0.268 nan 8.240 nan 0.000 0.438 28 P HA 0.018 nan 4.420 nan 0.000 0.218 28 P C 1.594 178.812 177.300 -0.136 0.000 1.149 28 P CA 0.556 63.585 63.100 -0.119 0.000 0.817 28 P CB -0.275 31.383 31.700 -0.072 0.000 0.785 29 V N -0.474 119.339 119.914 -0.168 0.000 2.379 29 V HA -0.148 3.973 4.120 0.001 0.000 0.245 29 V C 2.561 178.521 176.094 -0.223 0.000 1.044 29 V CA 1.454 63.670 62.300 -0.141 0.000 1.036 29 V CB -1.170 30.597 31.823 -0.093 0.000 0.664 29 V HN -0.043 nan 8.190 nan 0.000 0.453 30 V N -0.081 119.617 119.914 -0.360 0.000 2.515 30 V HA -0.197 3.923 4.120 0.001 0.000 0.250 30 V C 2.224 178.159 176.094 -0.266 0.000 1.058 30 V CA 1.802 63.854 62.300 -0.412 0.000 1.064 30 V CB -0.518 30.840 31.823 -0.774 0.000 0.675 30 V HN 0.559 nan 8.190 nan 0.000 0.461 31 K N -0.530 119.741 120.400 -0.216 0.000 2.444 31 K HA 0.245 4.565 4.320 0.001 0.000 0.193 31 K C 1.438 177.980 176.600 -0.096 0.000 1.024 31 K CA 0.683 56.892 56.287 -0.129 0.000 1.077 31 K CB 0.403 32.844 32.500 -0.097 0.000 0.833 31 K HN 0.521 nan 8.250 nan 0.000 0.517 32 G N 1.902 110.640 108.800 -0.103 0.000 2.176 32 G HA2 -0.324 3.637 3.960 0.001 0.000 0.253 32 G HA3 -0.324 3.637 3.960 0.001 0.000 0.253 32 G C 0.696 175.570 174.900 -0.044 0.000 0.979 32 G CA 0.323 45.384 45.100 -0.065 0.000 0.641 32 G HN 0.418 nan 8.290 nan 0.000 0.530 33 Q N -0.298 119.472 119.800 -0.051 0.000 2.389 33 Q HA 0.514 4.854 4.340 0.001 0.000 0.204 33 Q C 1.254 177.237 176.000 -0.028 0.000 0.944 33 Q CA 1.019 56.800 55.803 -0.036 0.000 0.908 33 Q CB 0.413 29.128 28.738 -0.037 0.000 1.002 33 Q HN 0.944 nan 8.270 nan 0.000 0.493 34 A N 1.689 124.492 122.820 -0.030 0.000 2.413 34 A HA 0.627 4.948 4.320 0.001 0.000 0.307 34 A C -2.595 174.993 177.584 0.006 0.000 1.087 34 A CA -1.747 50.281 52.037 -0.015 0.000 0.750 34 A CB 0.905 19.892 19.000 -0.023 0.000 1.296 34 A HN -0.135 nan 8.150 nan 0.000 0.423 35 P HA 0.191 nan 4.420 nan 0.000 0.274 35 P C -1.352 176.007 177.300 0.099 0.000 1.231 35 P CA 0.070 63.196 63.100 0.045 0.000 0.790 35 P CB 0.296 32.007 31.700 0.018 0.000 0.951 36 Y N 1.912 122.190 120.300 -0.038 0.000 2.404 36 Y HA 0.279 4.829 4.550 0.000 0.000 0.344 36 Y C -0.384 175.501 175.900 -0.025 0.000 0.970 36 Y CA -0.884 57.194 58.100 -0.038 0.000 1.180 36 Y CB 0.209 38.645 38.460 -0.040 0.000 1.138 36 Y HN 0.283 nan 8.280 nan 0.000 0.510 37 D N 5.255 125.450 120.400 -0.341 0.000 2.441 37 D HA 0.328 4.969 4.640 0.001 0.000 0.231 37 D C 0.628 176.569 176.300 -0.599 0.000 1.073 37 D CA 0.173 53.925 54.000 -0.413 0.000 0.850 37 D CB 1.864 42.562 40.800 -0.171 0.000 1.062 37 D HN 0.810 nan 8.370 nan 0.000 0.524 38 A N 3.907 126.236 122.820 -0.817 0.000 1.917 38 A HA -0.204 4.116 4.320 0.001 0.000 0.219 38 A C 2.096 179.573 177.584 -0.178 0.000 1.182 38 A CA 2.176 53.896 52.037 -0.529 0.000 0.633 38 A CB -0.447 18.368 19.000 -0.309 0.000 0.819 38 A HN 0.648 nan 8.150 nan 0.000 0.448 39 A N -0.923 121.810 122.820 -0.145 0.000 1.877 39 A HA -0.230 4.090 4.320 0.001 0.000 0.216 39 A C 2.230 179.793 177.584 -0.034 0.000 1.186 39 A CA 1.892 53.889 52.037 -0.065 0.000 0.620 39 A CB -0.658 18.306 19.000 -0.060 0.000 0.822 39 A HN 0.706 nan 8.150 nan 0.000 0.443 40 Q N -0.566 119.206 119.800 -0.047 0.000 2.061 40 Q HA -0.194 4.146 4.340 0.001 0.000 0.204 40 Q C 1.899 177.918 176.000 0.032 0.000 0.984 40 Q CA 1.928 57.727 55.803 -0.007 0.000 0.846 40 Q CB -0.213 28.515 28.738 -0.017 0.000 0.902 40 Q HN 0.537 nan 8.270 nan 0.000 0.421 41 I N 1.193 121.788 120.570 0.043 0.000 2.202 41 I HA -0.243 3.928 4.170 0.001 0.000 0.242 41 I C 2.431 178.608 176.117 0.100 0.000 1.091 41 I CA 1.531 62.896 61.300 0.109 0.000 1.368 41 I CB -1.265 36.872 38.000 0.229 0.000 1.058 41 I HN 0.317 nan 8.210 nan 0.000 0.410 42 K N 1.124 121.568 120.400 0.074 0.000 2.044 42 K HA -0.223 4.097 4.320 0.001 0.000 0.210 42 K C 2.164 178.798 176.600 0.057 0.000 1.049 42 K CA 2.064 58.390 56.287 0.064 0.000 0.927 42 K CB -0.087 32.436 32.500 0.038 0.000 0.713 42 K HN 0.271 nan 8.250 nan 0.000 0.443 43 A N 1.339 124.188 122.820 0.047 0.000 1.933 43 A HA -0.204 4.116 4.320 0.001 0.000 0.218 43 A C 1.996 179.620 177.584 0.066 0.000 1.175 43 A CA 1.737 53.801 52.037 0.045 0.000 0.628 43 A CB -0.822 18.200 19.000 0.036 0.000 0.814 43 A HN 0.578 nan 8.150 nan 0.000 0.444 44 N N 0.201 118.958 118.700 0.095 0.000 2.142 44 N HA -0.128 4.613 4.740 0.001 0.000 0.186 44 N C 1.655 177.247 175.510 0.137 0.000 1.023 44 N CA 1.695 54.833 53.050 0.147 0.000 0.852 44 N CB -0.068 38.524 38.487 0.175 0.000 0.998 44 N HN 0.228 nan 8.380 nan 0.000 0.424 45 V N 1.798 121.786 119.914 0.124 0.000 2.490 45 V HA -0.176 3.944 4.120 0.001 0.000 0.250 45 V C 2.869 179.009 176.094 0.077 0.000 1.061 45 V CA 2.448 64.820 62.300 0.121 0.000 1.064 45 V CB -1.059 30.834 31.823 0.117 0.000 0.670 45 V HN 0.557 nan 8.190 nan 0.000 0.461 46 E N -0.379 119.853 120.200 0.054 0.000 2.077 46 E HA -0.220 4.130 4.350 0.001 0.000 0.193 46 E C 2.267 178.871 176.600 0.007 0.000 0.989 46 E CA 1.787 58.205 56.400 0.030 0.000 0.800 46 E CB -0.826 28.888 29.700 0.024 0.000 0.746 46 E HN 0.428 nan 8.360 nan 0.000 0.452 47 V N 0.257 120.160 119.914 -0.019 0.000 2.358 47 V HA -0.177 3.943 4.120 0.001 0.000 0.246 47 V C 2.641 178.676 176.094 -0.097 0.000 1.047 47 V CA 1.659 63.896 62.300 -0.104 0.000 1.035 47 V CB -0.345 31.339 31.823 -0.232 0.000 0.658 47 V HN 0.564 nan 8.190 nan 0.000 0.452 48 L N 0.542 121.756 121.223 -0.015 0.000 2.079 48 L HA -0.194 4.146 4.340 0.001 0.000 0.210 48 L C 2.388 179.305 176.870 0.079 0.000 1.081 48 L CA 2.096 56.985 54.840 0.081 0.000 0.752 48 L CB -0.838 41.340 42.059 0.198 0.000 0.896 48 L HN 0.237 nan 8.230 nan 0.000 0.433 49 K N -1.455 118.976 120.400 0.052 0.000 2.097 49 K HA -0.134 4.186 4.320 0.001 0.000 0.205 49 K C 1.860 178.489 176.600 0.048 0.000 1.050 49 K CA 1.730 58.040 56.287 0.039 0.000 0.938 49 K CB -0.119 32.394 32.500 0.023 0.000 0.718 49 K HN 0.396 nan 8.250 nan 0.000 0.442 50 T N 1.973 116.545 114.554 0.030 0.000 2.737 50 T HA -0.052 4.299 4.350 0.001 0.000 0.265 50 T C 1.872 176.597 174.700 0.041 0.000 1.038 50 T CA 1.100 63.218 62.100 0.030 0.000 1.144 50 T CB -0.066 68.804 68.868 0.003 0.000 0.866 50 T HN 0.157 nan 8.240 nan 0.000 0.434 51 L N 1.365 122.602 121.223 0.023 0.000 2.131 51 L HA -0.084 4.257 4.340 0.001 0.000 0.210 51 L C 2.921 179.838 176.870 0.078 0.000 1.092 51 L CA 1.461 56.315 54.840 0.024 0.000 0.759 51 L CB -1.067 40.995 42.059 0.006 0.000 0.903 51 L HN 0.423 nan 8.230 nan 0.000 0.435 52 T N -3.032 111.619 114.554 0.162 0.000 3.051 52 T HA -0.032 4.319 4.350 0.001 0.000 0.269 52 T C 1.652 176.607 174.700 0.426 0.000 1.127 52 T CA 0.824 63.132 62.100 0.347 0.000 1.107 52 T CB -0.136 68.956 68.868 0.372 0.000 0.898 52 T HN 0.320 nan 8.240 nan 0.000 0.517 53 A N 0.306 123.280 122.820 0.256 0.000 2.195 53 A HA 0.459 4.779 4.320 0.001 0.000 0.210 53 A C 2.002 179.680 177.584 0.158 0.000 1.165 53 A CA 0.039 52.263 52.037 0.311 0.000 0.806 53 A CB -0.382 18.735 19.000 0.196 0.000 0.847 53 A HN 0.399 nan 8.150 nan 0.000 0.482 54 L N 0.173 121.404 121.223 0.014 0.000 2.095 54 L HA 0.034 4.375 4.340 0.001 0.000 0.204 54 L C -0.612 176.204 176.870 -0.090 0.000 1.080 54 L CA 1.711 56.561 54.840 0.016 0.000 0.759 54 L CB -1.431 40.648 42.059 0.034 0.000 0.914 54 L HN 0.170 nan 8.230 nan 0.000 0.439 55 P HA -0.197 nan 4.420 nan 0.000 0.216 55 P C 1.402 178.557 177.300 -0.241 0.000 1.150 55 P CA 1.490 64.287 63.100 -0.505 0.000 0.837 55 P CB -0.268 30.884 31.700 -0.913 0.000 0.786 56 W N 0.914 122.467 121.300 0.421 0.000 2.321 56 W HA -0.141 4.520 4.660 0.001 0.000 0.306 56 W C 2.516 179.273 176.519 0.396 0.000 1.217 56 W CA 0.608 58.228 57.345 0.458 0.000 1.257 56 W CB -1.765 27.843 29.460 0.248 0.000 1.145 56 W HN -0.107 nan 8.180 nan 0.000 0.509 57 A N 0.733 123.765 122.820 0.353 0.000 2.125 57 A HA 0.120 4.440 4.320 0.001 0.000 0.219 57 A C 1.926 179.634 177.584 0.207 0.000 1.156 57 A CA 1.556 53.736 52.037 0.238 0.000 0.671 57 A CB -0.871 18.207 19.000 0.130 0.000 0.794 57 A HN 0.253 nan 8.150 nan 0.000 0.459 58 A N -2.002 120.907 122.820 0.148 0.000 2.415 58 A HA 0.522 4.843 4.320 0.001 0.000 0.248 58 A C 0.320 177.787 177.584 -0.194 0.000 1.299 58 A CA -0.157 51.867 52.037 -0.021 0.000 0.899 58 A CB -0.432 18.450 19.000 -0.197 0.000 0.997 58 A HN 0.342 nan 8.150 nan 0.000 0.506 59 F N -0.039 120.005 119.950 0.156 0.000 2.908 59 F HA 0.364 4.891 4.527 0.000 0.000 0.328 59 F C 1.388 177.314 175.800 0.209 0.000 1.211 59 F CA -0.675 57.399 58.000 0.123 0.000 1.291 59 F CB 0.392 39.302 39.000 -0.150 0.000 0.962 59 F HN 0.220 nan 8.300 nan 0.000 0.505 60 G N 0.749 109.780 108.800 0.386 0.000 2.616 60 G HA2 0.336 4.296 3.960 0.001 0.000 0.268 60 G HA3 0.336 4.296 3.960 0.001 0.000 0.268 60 G C -2.572 172.613 174.900 0.477 0.000 1.213 60 G CA -1.345 43.968 45.100 0.354 0.000 0.926 60 G HN -0.100 nan 8.290 nan 0.000 0.523 61 P HA 0.167 nan 4.420 nan 0.000 0.264 61 P C 0.816 178.156 177.300 0.067 0.000 1.193 61 P CA 1.396 64.630 63.100 0.223 0.000 0.763 61 P CB 0.821 32.610 31.700 0.149 0.000 0.810 62 G N 2.523 111.250 108.800 -0.122 0.000 2.143 62 G HA2 -0.255 3.705 3.960 0.001 0.000 0.248 62 G HA3 -0.255 3.705 3.960 0.001 0.000 0.248 62 G C 0.518 175.286 174.900 -0.220 0.000 0.991 62 G CA 0.504 45.483 45.100 -0.203 0.000 0.689 62 G HN 0.696 nan 8.290 nan 0.000 0.522 63 T N -1.585 112.849 114.554 -0.201 0.000 3.251 63 T HA 0.513 4.864 4.350 0.001 0.000 0.259 63 T C 0.489 175.036 174.700 -0.254 0.000 0.998 63 T CA 0.254 62.292 62.100 -0.103 0.000 0.905 63 T CB 0.529 69.448 68.868 0.084 0.000 1.067 63 T HN 0.342 nan 8.240 nan 0.000 0.569 64 E N 1.375 121.159 120.200 -0.692 0.000 2.481 64 E HA 0.504 4.854 4.350 0.001 0.000 0.263 64 E C 0.902 177.351 176.600 -0.253 0.000 0.992 64 E CA 1.280 57.227 56.400 -0.756 0.000 0.938 64 E CB 0.042 29.316 29.700 -0.710 0.000 0.933 64 E HN 0.744 nan 8.360 nan 0.000 0.453 65 G N 0.004 108.755 108.800 -0.082 0.000 2.369 65 G HA2 0.475 4.435 3.960 0.001 0.000 0.307 65 G HA3 0.475 4.435 3.960 0.001 0.000 0.307 65 G C 0.203 175.140 174.900 0.061 0.000 1.327 65 G CA -0.178 44.910 45.100 -0.021 0.000 0.963 65 G HN 1.051 nan 8.290 nan 0.000 0.590 66 G N -0.314 108.503 108.800 0.029 0.000 2.564 66 G HA2 -0.121 3.839 3.960 0.001 0.000 0.273 66 G HA3 -0.121 3.839 3.960 0.001 0.000 0.273 66 G C 0.346 175.289 174.900 0.073 0.000 1.242 66 G CA 0.957 46.082 45.100 0.041 0.000 0.951 66 G HN 1.326 nan 8.290 nan 0.000 0.564 67 D N 1.706 122.159 120.400 0.089 0.000 2.358 67 D HA 0.473 5.114 4.640 0.001 0.000 0.224 67 D C 1.153 177.545 176.300 0.154 0.000 1.123 67 D CA 0.819 54.875 54.000 0.094 0.000 0.833 67 D CB 0.031 40.862 40.800 0.052 0.000 0.946 67 D HN 0.835 nan 8.370 nan 0.000 0.505 68 A N 0.948 123.907 122.820 0.231 0.000 2.366 68 A HA 0.329 4.650 4.320 0.001 0.000 0.272 68 A C 0.671 178.436 177.584 0.302 0.000 1.135 68 A CA -0.388 51.836 52.037 0.311 0.000 0.804 68 A CB 0.635 19.948 19.000 0.522 0.000 1.064 68 A HN 0.007 nan 8.150 nan 0.000 0.499 69 R N 2.949 123.597 120.500 0.246 0.000 2.539 69 R HA 0.199 4.540 4.340 0.001 0.000 0.275 69 R C -1.716 174.792 176.300 0.346 0.000 1.077 69 R CA -1.532 54.715 56.100 0.246 0.000 1.097 69 R CB 0.436 30.864 30.300 0.214 0.000 1.018 69 R HN 0.483 nan 8.270 nan 0.000 0.483 70 P HA -0.120 nan 4.420 nan 0.000 0.221 70 P C 0.276 177.798 177.300 0.370 0.000 1.145 70 P CA 1.118 64.459 63.100 0.401 0.000 0.795 70 P CB 0.282 32.099 31.700 0.195 0.000 0.775 71 E N -0.444 119.910 120.200 0.256 0.000 2.267 71 E HA -0.144 4.206 4.350 0.001 0.000 0.197 71 E C 1.903 178.564 176.600 0.102 0.000 0.998 71 E CA 0.692 57.232 56.400 0.234 0.000 0.830 71 E CB -1.043 28.837 29.700 0.301 0.000 0.751 71 E HN 0.294 nan 8.360 nan 0.000 0.491 72 I N -0.400 120.076 120.570 -0.157 0.000 2.264 72 I HA -0.267 3.903 4.170 0.001 0.000 0.248 72 I C 1.785 177.457 176.117 -0.742 0.000 1.111 72 I CA 1.095 61.826 61.300 -0.948 0.000 1.382 72 I CB -0.182 36.843 38.000 -1.625 0.000 1.060 72 I HN 0.283 nan 8.210 nan 0.000 0.418 73 W N -0.136 121.050 121.300 -0.191 0.000 2.576 73 W HA 0.019 4.679 4.660 0.000 0.000 0.275 73 W C 2.680 179.173 176.519 -0.044 0.000 1.241 73 W CA 0.430 57.714 57.345 -0.103 0.000 1.328 73 W CB -0.711 28.713 29.460 -0.060 0.000 1.092 73 W HN 0.092 nan 8.180 nan 0.000 0.586 74 S N -0.259 115.552 115.700 0.184 0.000 2.387 74 S HA -0.103 4.367 4.470 0.001 0.000 0.226 74 S C 0.639 175.292 174.600 0.089 0.000 1.026 74 S CA 1.048 59.325 58.200 0.128 0.000 0.972 74 S CB -0.223 63.052 63.200 0.124 0.000 0.814 74 S HN 0.023 nan 8.310 nan 0.000 0.477 75 D N 0.473 120.920 120.400 0.077 0.000 3.068 75 D HA 0.577 5.217 4.640 0.001 0.000 0.327 75 D C 0.932 177.243 176.300 0.019 0.000 1.361 75 D CA -0.129 53.919 54.000 0.080 0.000 0.877 75 D CB 0.449 41.356 40.800 0.179 0.000 1.088 75 D HN 0.179 nan 8.370 nan 0.000 0.489 76 A N 0.535 123.343 122.820 -0.019 0.000 1.948 76 A HA -0.180 4.141 4.320 0.001 0.000 0.220 76 A C 2.202 179.785 177.584 -0.002 0.000 1.177 76 A CA 2.045 54.052 52.037 -0.051 0.000 0.636 76 A CB -0.216 18.766 19.000 -0.031 0.000 0.815 76 A HN 0.382 nan 8.150 nan 0.000 0.449 77 A N -0.711 122.116 122.820 0.012 0.000 1.898 77 A HA -0.037 4.283 4.320 0.001 0.000 0.216 77 A C 2.428 180.013 177.584 0.001 0.000 1.181 77 A CA 2.000 54.040 52.037 0.005 0.000 0.620 77 A CB -0.794 18.211 19.000 0.010 0.000 0.819 77 A HN 0.479 nan 8.150 nan 0.000 0.442 78 S N -1.116 114.610 115.700 0.044 0.000 2.402 78 S HA -0.082 4.389 4.470 0.001 0.000 0.229 78 S C 1.629 176.261 174.600 0.054 0.000 1.021 78 S CA 1.250 59.498 58.200 0.079 0.000 0.974 78 S CB -0.464 62.837 63.200 0.168 0.000 0.800 78 S HN 0.604 nan 8.310 nan 0.000 0.484 79 F N 2.751 122.562 119.950 -0.231 0.000 2.113 79 F HA -0.039 4.488 4.527 0.000 0.000 0.297 79 F C 2.179 177.751 175.800 -0.379 0.000 1.103 79 F CA 1.424 59.113 58.000 -0.518 0.000 1.248 79 F CB -0.342 38.163 39.000 -0.824 0.000 0.999 79 F HN -0.036 nan 8.300 nan 0.000 0.475 80 K N 0.763 121.021 120.400 -0.238 0.000 2.063 80 K HA -0.225 4.096 4.320 0.001 0.000 0.208 80 K C 2.423 178.827 176.600 -0.326 0.000 1.048 80 K CA 2.211 58.326 56.287 -0.286 0.000 0.928 80 K CB -0.944 31.490 32.500 -0.109 0.000 0.713 80 K HN 0.447 nan 8.250 nan 0.000 0.442 81 Q N 1.112 120.778 119.800 -0.223 0.000 2.096 81 Q HA -0.187 4.153 4.340 0.001 0.000 0.204 81 Q C 2.079 177.930 176.000 -0.248 0.000 0.982 81 Q CA 2.132 57.825 55.803 -0.183 0.000 0.850 81 Q CB -0.668 28.008 28.738 -0.103 0.000 0.901 81 Q HN 0.430 nan 8.270 nan 0.000 0.422 82 K N -0.125 120.085 120.400 -0.318 0.000 2.063 82 K HA -0.216 4.104 4.320 0.001 0.000 0.208 82 K C 2.447 178.739 176.600 -0.513 0.000 1.048 82 K CA 1.625 57.694 56.287 -0.362 0.000 0.928 82 K CB -0.041 32.280 32.500 -0.298 0.000 0.713 82 K HN 0.766 nan 8.250 nan 0.000 0.442 83 Q N 0.936 120.255 119.800 -0.803 0.000 2.046 83 Q HA -0.230 4.110 4.340 0.001 0.000 0.200 83 Q C 2.327 178.037 176.000 -0.483 0.000 0.975 83 Q CA 1.983 57.224 55.803 -0.936 0.000 0.836 83 Q CB -0.205 27.685 28.738 -1.413 0.000 0.896 83 Q HN 0.316 nan 8.270 nan 0.000 0.428 84 Q N 0.643 120.223 119.800 -0.367 0.000 2.061 84 Q HA -0.104 4.236 4.340 0.001 0.000 0.204 84 Q C 2.193 178.089 176.000 -0.174 0.000 0.984 84 Q CA 2.172 57.841 55.803 -0.223 0.000 0.846 84 Q CB -1.260 27.376 28.738 -0.170 0.000 0.902 84 Q HN 0.711 nan 8.270 nan 0.000 0.421 85 A N -0.288 122.434 122.820 -0.163 0.000 1.940 85 A HA -0.001 4.320 4.320 0.001 0.000 0.219 85 A C 2.108 179.627 177.584 -0.108 0.000 1.176 85 A CA 1.746 53.711 52.037 -0.121 0.000 0.631 85 A CB -0.642 18.294 19.000 -0.107 0.000 0.814 85 A HN 0.883 nan 8.150 nan 0.000 0.446 86 F N 0.706 120.507 119.950 -0.248 0.000 2.113 86 F HA -0.172 4.355 4.527 0.000 0.000 0.297 86 F C 2.392 178.102 175.800 -0.151 0.000 1.103 86 F CA 2.164 60.030 58.000 -0.225 0.000 1.248 86 F CB -0.493 38.327 39.000 -0.299 0.000 0.999 86 F HN 0.306 nan 8.300 nan 0.000 0.475 87 Q N -0.123 119.446 119.800 -0.386 0.000 2.167 87 Q HA -0.186 4.155 4.340 0.001 0.000 0.202 87 Q C 1.697 177.520 176.000 -0.295 0.000 0.970 87 Q CA 1.528 57.094 55.803 -0.395 0.000 0.855 87 Q CB -0.321 28.321 28.738 -0.161 0.000 0.911 87 Q HN 0.440 nan 8.270 nan 0.000 0.438 88 D N 0.459 120.728 120.400 -0.217 0.000 2.144 88 D HA -0.104 4.537 4.640 0.001 0.000 0.200 88 D C 1.536 177.741 176.300 -0.159 0.000 0.978 88 D CA 0.708 54.617 54.000 -0.152 0.000 0.833 88 D CB -0.223 40.509 40.800 -0.114 0.000 0.961 88 D HN 0.151 nan 8.370 nan 0.000 0.470 89 N N 0.493 119.072 118.700 -0.201 0.000 2.244 89 N HA -0.092 4.649 4.740 0.001 0.000 0.183 89 N C 1.760 177.156 175.510 -0.191 0.000 1.016 89 N CA 0.353 53.303 53.050 -0.167 0.000 0.866 89 N CB 0.067 38.464 38.487 -0.150 0.000 0.980 89 N HN 0.185 nan 8.380 nan 0.000 0.430 90 I N 0.836 121.208 120.570 -0.331 0.000 2.286 90 I HA -0.164 4.007 4.170 0.001 0.000 0.248 90 I C 2.195 178.235 176.117 -0.128 0.000 1.115 90 I CA 0.709 61.846 61.300 -0.272 0.000 1.392 90 I CB -0.976 36.781 38.000 -0.404 0.000 1.065 90 I HN -0.106 nan 8.210 nan 0.000 0.418 91 V N 0.888 120.729 119.914 -0.122 0.000 2.407 91 V HA -0.277 3.844 4.120 0.001 0.000 0.248 91 V C 2.587 178.658 176.094 -0.039 0.000 1.055 91 V CA 1.733 63.994 62.300 -0.066 0.000 1.049 91 V CB -0.676 31.110 31.823 -0.062 0.000 0.662 91 V HN 0.388 nan 8.190 nan 0.000 0.455 92 K N -0.342 120.031 120.400 -0.046 0.000 2.057 92 K HA -0.189 4.132 4.320 0.001 0.000 0.206 92 K C 2.128 178.731 176.600 0.006 0.000 1.050 92 K CA 1.480 57.756 56.287 -0.020 0.000 0.935 92 K CB -0.210 32.275 32.500 -0.025 0.000 0.715 92 K HN 0.340 nan 8.250 nan 0.000 0.439 93 L N 0.602 121.832 121.223 0.012 0.000 2.046 93 L HA -0.150 4.191 4.340 0.001 0.000 0.208 93 L C 2.249 179.154 176.870 0.059 0.000 1.077 93 L CA 1.822 56.698 54.840 0.060 0.000 0.747 93 L CB -0.808 41.305 42.059 0.089 0.000 0.896 93 L HN 0.116 nan 8.230 nan 0.000 0.432 94 S N -0.882 114.840 115.700 0.036 0.000 2.370 94 S HA -0.195 4.275 4.470 0.001 0.000 0.226 94 S C 2.134 176.756 174.600 0.036 0.000 1.033 94 S CA 1.248 59.471 58.200 0.038 0.000 1.011 94 S CB -0.457 62.753 63.200 0.017 0.000 0.852 94 S HN 0.670 nan 8.310 nan 0.000 0.457 95 A N 1.055 123.890 122.820 0.024 0.000 1.933 95 A HA 0.192 4.512 4.320 0.001 0.000 0.218 95 A C 2.403 180.007 177.584 0.034 0.000 1.175 95 A CA 1.803 53.854 52.037 0.023 0.000 0.628 95 A CB -1.209 17.799 19.000 0.012 0.000 0.814 95 A HN 0.702 nan 8.150 nan 0.000 0.444 96 A N -0.207 122.637 122.820 0.040 0.000 1.930 96 A HA 0.214 4.534 4.320 0.001 0.000 0.217 96 A C 2.470 180.094 177.584 0.067 0.000 1.175 96 A CA 1.879 53.943 52.037 0.045 0.000 0.627 96 A CB -0.896 18.129 19.000 0.041 0.000 0.815 96 A HN 0.997 nan 8.150 nan 0.000 0.443 97 A N 0.156 123.023 122.820 0.080 0.000 1.930 97 A HA -0.152 4.168 4.320 0.001 0.000 0.217 97 A C 1.697 179.338 177.584 0.096 0.000 1.175 97 A CA 1.759 53.863 52.037 0.110 0.000 0.627 97 A CB -0.494 18.571 19.000 0.109 0.000 0.815 97 A HN 0.455 nan 8.150 nan 0.000 0.443 98 D N 0.187 120.626 120.400 0.065 0.000 2.178 98 D HA -0.001 4.639 4.640 0.001 0.000 0.202 98 D C 1.934 178.264 176.300 0.050 0.000 0.974 98 D CA 1.338 55.367 54.000 0.049 0.000 0.841 98 D CB -0.304 40.517 40.800 0.034 0.000 0.953 98 D HN 0.449 nan 8.370 nan 0.000 0.478 99 A N 0.146 122.999 122.820 0.055 0.000 2.206 99 A HA 0.335 4.655 4.320 0.001 0.000 0.211 99 A C 1.774 179.404 177.584 0.077 0.000 1.158 99 A CA 0.985 53.053 52.037 0.052 0.000 0.761 99 A CB -0.406 18.620 19.000 0.042 0.000 0.801 99 A HN 0.227 nan 8.150 nan 0.000 0.473 100 G N -0.081 108.791 108.800 0.121 0.000 2.249 100 G HA2 -0.282 3.678 3.960 0.001 0.000 0.273 100 G HA3 -0.282 3.678 3.960 0.001 0.000 0.273 100 G C -0.186 174.855 174.900 0.236 0.000 1.036 100 G CA 0.643 45.864 45.100 0.200 0.000 0.824 100 G HN 0.749 nan 8.290 nan 0.000 0.504 101 D N -0.754 119.730 120.400 0.139 0.000 2.414 101 D HA 0.486 5.127 4.640 0.001 0.000 0.232 101 D C 1.592 177.848 176.300 -0.072 0.000 1.070 101 D CA -0.832 53.202 54.000 0.056 0.000 0.839 101 D CB 0.541 41.356 40.800 0.026 0.000 1.079 101 D HN -0.010 nan 8.370 nan 0.000 0.521 102 L N 3.174 124.280 121.223 -0.195 0.000 2.127 102 L HA -0.145 4.195 4.340 0.001 0.000 0.211 102 L C 1.239 177.982 176.870 -0.211 0.000 1.089 102 L CA 1.259 55.856 54.840 -0.405 0.000 0.757 102 L CB -0.009 41.810 42.059 -0.400 0.000 0.899 102 L HN 0.628 nan 8.230 nan 0.000 0.434 103 D N -0.416 119.917 120.400 -0.112 0.000 2.117 103 D HA -0.168 4.473 4.640 0.001 0.000 0.198 103 D C 2.131 178.404 176.300 -0.046 0.000 0.982 103 D CA 1.027 54.986 54.000 -0.068 0.000 0.828 103 D CB 0.114 40.892 40.800 -0.037 0.000 0.967 103 D HN 0.317 nan 8.370 nan 0.000 0.464 104 K N 0.462 120.840 120.400 -0.036 0.000 2.057 104 K HA -0.112 4.208 4.320 0.001 0.000 0.206 104 K C 2.240 178.836 176.600 -0.007 0.000 1.050 104 K CA 0.269 56.549 56.287 -0.011 0.000 0.935 104 K CB -0.288 32.213 32.500 0.001 0.000 0.715 104 K HN 0.050 nan 8.250 nan 0.000 0.439 105 L N 1.627 122.824 121.223 -0.043 0.000 2.012 105 L HA -0.195 4.146 4.340 0.001 0.000 0.210 105 L C 2.536 179.412 176.870 0.009 0.000 1.073 105 L CA 1.585 56.407 54.840 -0.031 0.000 0.748 105 L CB -0.301 41.673 42.059 -0.142 0.000 0.891 105 L HN 0.055 nan 8.230 nan 0.000 0.431 106 R N -1.026 119.444 120.500 -0.051 0.000 2.083 106 R HA -0.205 4.136 4.340 0.001 0.000 0.237 106 R C 2.217 178.571 176.300 0.090 0.000 1.137 106 R CA 1.561 57.651 56.100 -0.016 0.000 0.951 106 R CB -0.472 29.791 30.300 -0.062 0.000 0.851 106 R HN 0.541 nan 8.270 nan 0.000 0.434 107 A N 0.401 123.253 122.820 0.053 0.000 1.877 107 A HA -0.133 4.188 4.320 0.001 0.000 0.216 107 A C 2.303 179.942 177.584 0.091 0.000 1.186 107 A CA 1.787 53.862 52.037 0.063 0.000 0.620 107 A CB -0.776 18.242 19.000 0.031 0.000 0.822 107 A HN 0.515 nan 8.150 nan 0.000 0.443 108 A N -1.443 121.435 122.820 0.097 0.000 1.930 108 A HA -0.017 4.304 4.320 0.001 0.000 0.217 108 A C 2.048 179.737 177.584 0.175 0.000 1.175 108 A CA 1.497 53.597 52.037 0.104 0.000 0.627 108 A CB -0.703 18.350 19.000 0.089 0.000 0.815 108 A HN 0.648 nan 8.150 nan 0.000 0.443 109 F N 1.185 121.177 119.950 0.069 0.000 2.126 109 F HA -0.065 4.463 4.527 0.001 0.000 0.299 109 F C 2.302 178.220 175.800 0.197 0.000 1.096 109 F CA 1.581 59.662 58.000 0.134 0.000 1.255 109 F CB -0.557 38.443 39.000 -0.000 0.000 0.997 109 F HN 0.217 nan 8.300 nan 0.000 0.479 110 G N -0.346 108.606 108.800 0.254 0.000 2.418 110 G HA2 -0.264 3.696 3.960 0.001 0.000 0.217 110 G HA3 -0.264 3.696 3.960 0.001 0.000 0.217 110 G C 1.336 176.273 174.900 0.062 0.000 1.158 110 G CA 1.055 46.246 45.100 0.153 0.000 0.771 110 G HN 0.317 nan 8.290 nan 0.000 0.545 111 D N 0.239 120.672 120.400 0.055 0.000 2.117 111 D HA -0.086 4.554 4.640 0.001 0.000 0.197 111 D C 2.782 179.073 176.300 -0.014 0.000 0.987 111 D CA 0.674 54.683 54.000 0.015 0.000 0.829 111 D CB -0.485 40.322 40.800 0.011 0.000 0.961 111 D HN 0.190 nan 8.370 nan 0.000 0.460 112 V N 1.045 120.949 119.914 -0.016 0.000 2.287 112 V HA -0.189 3.931 4.120 0.001 0.000 0.248 112 V C 2.570 178.566 176.094 -0.163 0.000 1.053 112 V CA 2.120 64.375 62.300 -0.075 0.000 1.027 112 V CB -1.082 30.708 31.823 -0.055 0.000 0.646 112 V HN 0.256 nan 8.190 nan 0.000 0.447 113 G N -0.422 108.297 108.800 -0.134 0.000 2.440 113 G HA2 -0.252 3.708 3.960 0.001 0.000 0.218 113 G HA3 -0.252 3.708 3.960 0.001 0.000 0.218 113 G C 1.738 176.582 174.900 -0.093 0.000 1.154 113 G CA 1.111 46.137 45.100 -0.122 0.000 0.767 113 G HN 0.635 nan 8.290 nan 0.000 0.552 114 A N 0.205 122.997 122.820 -0.048 0.000 1.969 114 A HA 0.086 4.406 4.320 0.001 0.000 0.218 114 A C 2.638 180.173 177.584 -0.082 0.000 1.169 114 A CA 2.105 54.114 52.037 -0.047 0.000 0.635 114 A CB -0.505 18.481 19.000 -0.023 0.000 0.810 114 A HN 0.322 nan 8.150 nan 0.000 0.445 115 S N -1.082 114.573 115.700 -0.075 0.000 2.368 115 S HA -0.163 4.308 4.470 0.001 0.000 0.224 115 S C 1.977 176.466 174.600 -0.184 0.000 1.029 115 S CA 1.333 59.492 58.200 -0.068 0.000 0.988 115 S CB -0.583 62.664 63.200 0.077 0.000 0.838 115 S HN 0.751 nan 8.310 nan 0.000 0.462 116 C N 1.460 120.601 119.300 -0.265 0.000 2.413 116 C HA -0.031 4.429 4.460 0.001 0.000 0.276 116 C C 2.656 177.279 174.990 -0.612 0.000 1.236 116 C CA 0.576 59.276 59.018 -0.531 0.000 1.735 116 C CB -1.020 26.427 27.740 -0.487 0.000 2.031 116 C HN 0.572 nan 8.230 nan 0.000 0.474 117 K N 1.092 121.299 120.400 -0.321 0.000 2.063 117 K HA -0.159 4.162 4.320 0.001 0.000 0.208 117 K C 2.199 178.714 176.600 -0.141 0.000 1.048 117 K CA 1.656 57.839 56.287 -0.173 0.000 0.928 117 K CB -0.338 32.131 32.500 -0.052 0.000 0.713 117 K HN 0.457 nan 8.250 nan 0.000 0.442 118 A N 0.766 123.498 122.820 -0.146 0.000 1.908 118 A HA -0.224 4.096 4.320 0.001 0.000 0.218 118 A C 2.475 179.987 177.584 -0.120 0.000 1.181 118 A CA 1.812 53.780 52.037 -0.114 0.000 0.627 118 A CB -1.172 17.764 19.000 -0.107 0.000 0.818 118 A HN 0.614 nan 8.150 nan 0.000 0.445 119 C N -0.828 118.367 119.300 -0.175 0.000 2.453 119 C HA -0.094 4.367 4.460 0.001 0.000 0.277 119 C C 2.549 177.579 174.990 0.067 0.000 1.262 119 C CA 1.333 60.305 59.018 -0.077 0.000 1.718 119 C CB -1.611 26.004 27.740 -0.209 0.000 2.031 119 C HN 0.753 nan 8.230 nan 0.000 0.480 120 H N -0.058 119.009 119.070 -0.006 0.000 2.387 120 H HA -0.151 4.406 4.556 0.001 0.000 0.299 120 H C 1.795 177.115 175.328 -0.012 0.000 1.099 120 H CA 1.639 57.696 56.048 0.015 0.000 1.315 120 H CB -0.049 29.713 29.762 -0.001 0.000 1.380 120 H HN 0.519 nan 8.280 nan 0.000 0.513 121 D N 0.315 120.756 120.400 0.069 0.000 2.117 121 D HA -0.111 4.529 4.640 0.001 0.000 0.197 121 D C 2.210 178.456 176.300 -0.090 0.000 0.987 121 D CA 1.282 55.276 54.000 -0.010 0.000 0.829 121 D CB -0.200 40.577 40.800 -0.039 0.000 0.961 121 D HN 0.445 nan 8.370 nan 0.000 0.460 122 A N -0.821 121.878 122.820 -0.202 0.000 1.943 122 A HA -0.031 4.289 4.320 0.001 0.000 0.213 122 A C 1.018 178.271 177.584 -0.551 0.000 1.181 122 A CA 0.660 52.403 52.037 -0.490 0.000 0.653 122 A CB -0.162 18.310 19.000 -0.880 0.000 0.833 122 A HN 0.213 nan 8.150 nan 0.000 0.451 123 Y N -1.147 119.192 120.300 0.066 0.000 2.588 123 Y HA 0.361 4.912 4.550 0.001 0.000 0.247 123 Y C 0.565 176.512 175.900 0.079 0.000 1.157 123 Y CA -0.601 57.539 58.100 0.067 0.000 1.215 123 Y CB 0.326 38.849 38.460 0.106 0.000 1.245 123 Y HN 0.251 nan 8.280 nan 0.000 0.534 124 R N 1.362 121.988 120.500 0.210 0.000 2.445 124 R HA 0.406 4.747 4.340 0.001 0.000 0.308 124 R C -0.286 176.065 176.300 0.085 0.000 0.961 124 R CA -0.532 55.655 56.100 0.146 0.000 0.862 124 R CB 0.965 31.309 30.300 0.072 0.000 1.144 124 R HN -0.032 nan 8.270 nan 0.000 0.447 125 K N 0.000 120.449 120.400 0.082 0.000 2.780 125 K HA 0.000 4.320 4.320 0.001 0.000 0.191 125 K CA 0.000 56.320 56.287 0.056 0.000 0.838 125 K CB 0.000 32.536 32.500 0.060 0.000 1.064 125 K HN 0.000 nan 8.250 nan 0.000 0.543