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 3gzb_1_G DATA FIRST_RESID 0 DATA SEQUENCE GXFASLVIPV SAQANSGEXP QEQQLAVKYX DALTEHDYKT LITFYNRDSI DATA SEQUENCE FFDKTANRKY TGGRFIIDFL ERAHQGVLEY DFNIEHXYNA GSLVVXIGNY DATA SEQUENCE HFKGPGEQFG KPGKIIDVAI PAVTSLKLDX LNRRVTEHVD LIDYQTXSDQ DATA SEQUENCE LAXQ 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.854 174.900 -0.077 0.000 0.946 0 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 3 A N 0.841 123.765 122.820 0.173 0.000 2.387 3 A HA 0.932 5.252 4.320 -0.000 0.000 0.303 3 A C -0.929 176.710 177.584 0.092 0.000 1.145 3 A CA -0.492 51.603 52.037 0.096 0.000 0.801 3 A CB 1.615 20.642 19.000 0.046 0.000 1.342 3 A HN 1.012 nan 8.150 nan 0.000 0.440 4 S N 0.092 115.823 115.700 0.051 0.000 2.473 4 S HA 0.756 5.226 4.470 -0.000 0.000 0.307 4 S C -0.917 173.695 174.600 0.019 0.000 1.094 4 S CA -0.529 57.689 58.200 0.030 0.000 1.070 4 S CB 0.782 63.990 63.200 0.014 0.000 1.019 4 S HN 0.594 nan 8.310 nan 0.000 0.480 5 L N 3.011 124.242 121.223 0.014 0.000 2.333 5 L HA 0.537 4.877 4.340 -0.000 0.000 0.280 5 L C -0.804 176.065 176.870 -0.002 0.000 1.004 5 L CA -1.109 53.736 54.840 0.007 0.000 0.820 5 L CB 2.060 44.125 42.059 0.010 0.000 1.247 5 L HN 0.513 nan 8.230 nan 0.000 0.416 6 V N 5.000 124.912 119.914 -0.004 0.000 2.461 6 V HA 0.377 4.497 4.120 -0.000 0.000 0.275 6 V C 0.082 176.169 176.094 -0.012 0.000 1.047 6 V CA -0.261 62.032 62.300 -0.011 0.000 0.955 6 V CB 1.256 33.075 31.823 -0.007 0.000 0.988 6 V HN 0.571 nan 8.190 nan 0.000 0.471 7 I N 3.785 124.343 120.570 -0.019 0.000 2.647 7 I HA 0.723 4.893 4.170 -0.000 0.000 0.295 7 I C -2.580 173.520 176.117 -0.028 0.000 1.078 7 I CA -2.497 58.791 61.300 -0.019 0.000 1.048 7 I CB 2.179 40.170 38.000 -0.016 0.000 1.239 7 I HN 0.368 nan 8.210 nan 0.000 0.421 8 P HA 0.128 nan 4.420 nan 0.000 0.271 8 P C 0.903 178.182 177.300 -0.036 0.000 1.216 8 P CA -0.407 62.673 63.100 -0.033 0.000 0.771 8 P CB 1.469 33.152 31.700 -0.028 0.000 0.864 9 V N 1.936 121.822 119.914 -0.046 0.000 2.626 9 V HA -0.222 3.898 4.120 -0.000 0.000 0.252 9 V C 2.455 178.530 176.094 -0.031 0.000 1.067 9 V CA 2.262 64.535 62.300 -0.046 0.000 1.081 9 V CB -1.444 30.341 31.823 -0.064 0.000 0.686 9 V HN 0.733 nan 8.190 nan 0.000 0.468 10 S N 1.399 117.082 115.700 -0.028 0.000 2.400 10 S HA -0.192 4.278 4.470 -0.000 0.000 0.232 10 S C 2.062 176.653 174.600 -0.014 0.000 1.025 10 S CA 1.365 59.554 58.200 -0.018 0.000 0.993 10 S CB -0.496 62.693 63.200 -0.019 0.000 0.808 10 S HN 0.599 nan 8.310 nan 0.000 0.478 11 A N 1.665 124.475 122.820 -0.016 0.000 1.897 11 A HA -0.033 4.287 4.320 -0.000 0.000 0.215 11 A C 2.329 179.906 177.584 -0.011 0.000 1.181 11 A CA 1.226 53.256 52.037 -0.012 0.000 0.620 11 A CB -0.697 18.295 19.000 -0.012 0.000 0.821 11 A HN 0.639 nan 8.150 nan 0.000 0.443 12 Q N -0.569 119.223 119.800 -0.014 0.000 2.291 12 Q HA -0.013 4.327 4.340 -0.000 0.000 0.205 12 Q C 2.175 178.169 176.000 -0.010 0.000 0.970 12 Q CA 0.901 56.696 55.803 -0.013 0.000 0.876 12 Q CB -0.341 28.386 28.738 -0.018 0.000 0.935 12 Q HN 0.679 nan 8.270 nan 0.000 0.455 13 A N 1.374 124.188 122.820 -0.010 0.000 2.125 13 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 13 A C 1.311 178.893 177.584 -0.002 0.000 1.156 13 A CA 1.024 53.057 52.037 -0.006 0.000 0.671 13 A CB -0.056 18.942 19.000 -0.003 0.000 0.794 13 A HN 0.239 nan 8.150 nan 0.000 0.459 14 N N -0.147 118.551 118.700 -0.003 0.000 2.276 14 N HA -0.002 4.738 4.740 -0.000 0.000 0.212 14 N C 1.421 176.930 175.510 -0.001 0.000 1.127 14 N CA 0.819 53.868 53.050 -0.001 0.000 0.834 14 N CB 0.165 38.651 38.487 -0.001 0.000 1.014 14 N HN 0.597 nan 8.380 nan 0.000 0.491 15 S N -0.462 115.237 115.700 -0.002 0.000 2.442 15 S HA -0.024 4.446 4.470 -0.000 0.000 0.236 15 S C 1.674 176.275 174.600 0.001 0.000 1.007 15 S CA 1.164 59.364 58.200 -0.001 0.000 0.965 15 S CB -0.240 62.959 63.200 -0.000 0.000 0.773 15 S HN 0.396 nan 8.310 nan 0.000 0.504 16 G N 0.229 109.029 108.800 0.001 0.000 2.195 16 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.246 16 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.246 16 G C -0.110 174.792 174.900 0.002 0.000 0.984 16 G CA 0.328 45.429 45.100 0.002 0.000 0.633 16 G HN 0.633 nan 8.290 nan 0.000 0.525 20 Q N 0.461 120.264 119.800 0.005 0.000 2.135 20 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 20 Q C 1.060 177.066 176.000 0.011 0.000 0.981 20 Q CA 1.790 57.599 55.803 0.010 0.000 0.856 20 Q CB -0.038 28.707 28.738 0.011 0.000 0.902 20 Q HN 0.592 nan 8.270 nan 0.000 0.425 21 E N 0.995 121.197 120.200 0.004 0.000 2.058 21 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 21 E C 2.115 178.707 176.600 -0.013 0.000 0.997 21 E CA 1.249 57.648 56.400 -0.003 0.000 0.801 21 E CB -0.168 29.526 29.700 -0.011 0.000 0.746 21 E HN 0.439 nan 8.360 nan 0.000 0.450 22 Q N 0.264 120.053 119.800 -0.019 0.000 2.084 22 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 22 Q C 2.307 178.299 176.000 -0.013 0.000 0.978 22 Q CA 1.305 57.091 55.803 -0.029 0.000 0.844 22 Q CB -0.145 28.572 28.738 -0.036 0.000 0.898 22 Q HN 0.401 nan 8.270 nan 0.000 0.426 23 Q N 0.243 120.044 119.800 0.001 0.000 2.096 23 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 23 Q C 2.165 178.189 176.000 0.041 0.000 0.982 23 Q CA 1.018 56.831 55.803 0.015 0.000 0.850 23 Q CB -0.175 28.574 28.738 0.018 0.000 0.901 23 Q HN 0.246 nan 8.270 nan 0.000 0.422 24 L N 0.721 121.978 121.223 0.056 0.000 2.046 24 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 24 L C 2.212 179.133 176.870 0.085 0.000 1.077 24 L CA 2.016 56.926 54.840 0.118 0.000 0.747 24 L CB -0.832 41.304 42.059 0.129 0.000 0.896 24 L HN 0.129 nan 8.230 nan 0.000 0.432 25 A N -1.149 121.679 122.820 0.012 0.000 1.908 25 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 25 A C 2.279 179.870 177.584 0.010 0.000 1.181 25 A CA 2.153 54.175 52.037 -0.025 0.000 0.627 25 A CB -1.166 17.801 19.000 -0.054 0.000 0.818 25 A HN 0.318 nan 8.150 nan 0.000 0.445 26 V N 0.107 120.026 119.914 0.008 0.000 2.343 26 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 26 V C 2.462 178.554 176.094 -0.003 0.000 1.051 26 V CA 2.378 64.679 62.300 0.000 0.000 1.036 26 V CB -0.672 31.147 31.823 -0.007 0.000 0.654 26 V HN 0.554 nan 8.190 nan 0.000 0.451 27 K N -1.025 119.397 120.400 0.036 0.000 2.057 27 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 27 K C 1.248 177.816 176.600 -0.054 0.000 1.049 27 K CA 1.059 57.387 56.287 0.068 0.000 0.931 27 K CB -0.252 32.384 32.500 0.227 0.000 0.714 27 K HN 0.522 nan 8.250 nan 0.000 0.440 31 A N 1.300 123.963 122.820 -0.262 0.000 1.877 31 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 31 A C 2.177 179.513 177.584 -0.412 0.000 1.186 31 A CA 1.625 53.495 52.037 -0.279 0.000 0.620 31 A CB -0.589 18.297 19.000 -0.189 0.000 0.822 31 A HN 0.210 nan 8.150 nan 0.000 0.443 32 L N 0.476 121.397 121.223 -0.504 0.000 1.989 32 L HA -0.167 4.173 4.340 -0.000 0.000 0.211 32 L C 2.751 179.252 176.870 -0.615 0.000 1.071 32 L CA 3.066 57.614 54.840 -0.485 0.000 0.749 32 L CB -0.873 40.934 42.059 -0.421 0.000 0.890 32 L HN 0.570 nan 8.230 nan 0.000 0.431 33 T N -2.888 111.253 114.554 -0.689 0.000 3.023 33 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 33 T C 1.345 175.504 174.700 -0.901 0.000 1.093 33 T CA 0.899 62.313 62.100 -1.143 0.000 1.129 33 T CB -0.538 67.741 68.868 -0.982 0.000 0.899 33 T HN 0.722 nan 8.240 nan 0.000 0.491 34 E N 0.475 120.322 120.200 -0.590 0.000 2.444 34 E HA 0.079 4.429 4.350 -0.000 0.000 0.191 34 E C -0.331 176.073 176.600 -0.327 0.000 1.041 34 E CA -0.481 55.696 56.400 -0.371 0.000 0.883 34 E CB -0.706 28.865 29.700 -0.214 0.000 1.024 34 E HN 0.718 nan 8.360 nan 0.000 0.470 35 H N 0.080 118.888 119.070 -0.437 0.000 2.862 35 H HA -0.156 4.400 4.556 -0.000 0.000 0.290 35 H C -0.684 174.097 175.328 -0.912 0.000 1.211 35 H CA 0.936 56.529 56.048 -0.758 0.000 1.140 35 H CB -1.688 27.813 29.762 -0.434 0.000 1.341 35 H HN 0.250 nan 8.280 nan 0.000 0.392 36 D N 0.166 120.241 120.400 -0.542 0.000 2.558 36 D HA 0.059 4.699 4.640 -0.000 0.000 0.221 36 D C 0.610 176.748 176.300 -0.270 0.000 1.143 36 D CA -0.291 53.518 54.000 -0.319 0.000 1.010 36 D CB -0.233 40.458 40.800 -0.182 0.000 1.068 36 D HN 0.344 nan 8.370 nan 0.000 0.511 37 Y N 1.525 121.830 120.300 0.008 0.000 2.352 37 Y HA -0.077 4.473 4.550 -0.000 0.000 0.292 37 Y C 2.412 178.332 175.900 0.034 0.000 1.136 37 Y CA 0.751 58.864 58.100 0.022 0.000 1.227 37 Y CB -0.247 38.233 38.460 0.033 0.000 0.991 37 Y HN 0.282 nan 8.280 nan 0.000 0.545 38 K N -0.116 120.369 120.400 0.142 0.000 2.063 38 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 38 K C 1.777 178.417 176.600 0.068 0.000 1.048 38 K CA 1.949 58.292 56.287 0.093 0.000 0.928 38 K CB -0.171 32.365 32.500 0.059 0.000 0.713 38 K HN 0.241 nan 8.250 nan 0.000 0.442 39 T N 1.538 116.123 114.554 0.051 0.000 2.812 39 T HA -0.105 4.245 4.350 -0.000 0.000 0.264 39 T C 1.684 176.476 174.700 0.154 0.000 1.042 39 T CA 0.939 63.082 62.100 0.071 0.000 1.140 39 T CB -0.142 68.769 68.868 0.071 0.000 0.870 39 T HN 0.119 nan 8.240 nan 0.000 0.445 40 L N 1.106 122.400 121.223 0.118 0.000 2.046 40 L HA 0.113 4.453 4.340 -0.000 0.000 0.208 40 L C 2.129 179.035 176.870 0.061 0.000 1.077 40 L CA 1.336 56.237 54.840 0.101 0.000 0.747 40 L CB -0.481 41.576 42.059 -0.005 0.000 0.896 40 L HN 0.256 nan 8.230 nan 0.000 0.432 41 I N -0.868 119.773 120.570 0.118 0.000 2.567 41 I HA -0.285 3.885 4.170 -0.000 0.000 0.257 41 I C 2.148 178.318 176.117 0.088 0.000 1.184 41 I CA 1.455 62.845 61.300 0.150 0.000 1.451 41 I CB -0.161 37.957 38.000 0.197 0.000 1.089 41 I HN 0.567 nan 8.210 nan 0.000 0.441 42 T N -2.124 112.444 114.554 0.024 0.000 3.007 42 T HA -0.152 4.198 4.350 -0.000 0.000 0.270 42 T C 1.326 175.926 174.700 -0.167 0.000 1.107 42 T CA 0.971 63.016 62.100 -0.092 0.000 1.118 42 T CB -0.691 68.059 68.868 -0.197 0.000 0.889 42 T HN 0.339 nan 8.240 nan 0.000 0.506 43 F N 0.386 120.275 119.950 -0.101 0.000 2.797 43 F HA 0.366 4.893 4.527 -0.000 0.000 0.302 43 F C 0.103 175.890 175.800 -0.021 0.000 1.130 43 F CA -0.651 57.294 58.000 -0.090 0.000 1.387 43 F CB 0.026 38.986 39.000 -0.066 0.000 1.107 43 F HN 0.136 nan 8.300 nan 0.000 0.577 44 Y N 0.175 120.644 120.300 0.282 0.000 2.509 44 Y HA 0.375 4.925 4.550 0.000 0.000 0.341 44 Y C 0.205 176.174 175.900 0.115 0.000 1.038 44 Y CA -2.400 55.824 58.100 0.207 0.000 1.089 44 Y CB 0.779 39.371 38.460 0.220 0.000 1.241 44 Y HN -0.111 nan 8.280 nan 0.000 0.468 45 N N 0.251 119.110 118.700 0.265 0.000 3.201 45 N HA 0.281 5.021 4.740 -0.000 0.000 0.344 45 N C 0.429 175.982 175.510 0.072 0.000 1.465 45 N CA -0.988 52.143 53.050 0.134 0.000 0.731 45 N CB 0.515 39.054 38.487 0.087 0.000 1.677 45 N HN 0.581 nan 8.380 nan 0.000 0.631 46 R N -1.378 119.130 120.500 0.013 0.000 2.285 46 R HA 0.089 4.429 4.340 -0.000 0.000 0.213 46 R C -0.557 175.711 176.300 -0.053 0.000 1.068 46 R CA 1.203 57.271 56.100 -0.054 0.000 1.004 46 R CB -0.314 29.944 30.300 -0.071 0.000 0.873 46 R HN 0.408 nan 8.270 nan 0.000 0.467 47 D N 0.462 120.859 120.400 -0.005 0.000 2.379 47 D HA 0.096 4.736 4.640 -0.000 0.000 0.208 47 D C -0.191 176.123 176.300 0.023 0.000 1.065 47 D CA 0.172 54.174 54.000 0.003 0.000 0.848 47 D CB 0.538 41.346 40.800 0.015 0.000 0.949 47 D HN 0.078 nan 8.370 nan 0.000 0.509 48 S N 0.604 116.330 115.700 0.043 0.000 2.568 48 S HA 0.213 4.683 4.470 -0.000 0.000 0.282 48 S C 0.552 175.166 174.600 0.025 0.000 1.338 48 S CA 0.002 58.243 58.200 0.069 0.000 1.045 48 S CB 0.942 64.218 63.200 0.126 0.000 0.873 48 S HN 0.086 nan 8.310 nan 0.000 0.516 49 I N 2.471 123.083 120.570 0.070 0.000 2.433 49 I HA 0.404 4.574 4.170 -0.000 0.000 0.292 49 I C -0.901 175.319 176.117 0.173 0.000 1.001 49 I CA -0.444 60.912 61.300 0.093 0.000 1.119 49 I CB 1.421 39.469 38.000 0.080 0.000 1.289 49 I HN 0.529 nan 8.210 nan 0.000 0.438 50 F N 7.197 127.188 119.950 0.069 0.000 2.403 50 F HA 0.489 5.016 4.527 -0.000 0.000 0.355 50 F C -1.203 174.718 175.800 0.202 0.000 1.119 50 F CA -0.578 57.486 58.000 0.107 0.000 1.007 50 F CB 1.005 40.026 39.000 0.034 0.000 1.194 50 F HN 0.261 nan 8.300 nan 0.000 0.443 51 F N 6.850 126.825 119.950 0.042 0.000 2.430 51 F HA 0.253 4.780 4.527 -0.000 0.000 0.362 51 F C -0.558 175.290 175.800 0.080 0.000 1.103 51 F CA -1.522 56.536 58.000 0.096 0.000 1.045 51 F CB 0.483 39.510 39.000 0.045 0.000 1.276 51 F HN 0.360 nan 8.300 nan 0.000 0.444 52 D N 5.736 126.447 120.400 0.518 0.000 2.402 52 D HA 0.096 4.736 4.640 -0.000 0.000 0.235 52 D C 0.871 177.266 176.300 0.157 0.000 1.226 52 D CA 0.183 54.365 54.000 0.303 0.000 0.918 52 D CB 0.863 41.904 40.800 0.403 0.000 1.043 52 D HN 0.610 nan 8.370 nan 0.000 0.506 53 K N 1.125 121.390 120.400 -0.224 0.000 2.155 53 K HA -0.076 4.244 4.320 -0.000 0.000 0.203 53 K C 1.841 178.393 176.600 -0.080 0.000 1.052 53 K CA 1.214 57.215 56.287 -0.477 0.000 0.948 53 K CB 0.202 32.299 32.500 -0.671 0.000 0.728 53 K HN 0.469 nan 8.250 nan 0.000 0.448 54 T N -0.777 113.804 114.554 0.044 0.000 2.867 54 T HA -0.028 4.322 4.350 -0.000 0.000 0.268 54 T C 1.969 176.791 174.700 0.202 0.000 1.057 54 T CA 1.004 63.193 62.100 0.147 0.000 1.136 54 T CB -0.066 68.926 68.868 0.206 0.000 0.874 54 T HN 0.134 nan 8.240 nan 0.000 0.466 55 A N 1.281 124.240 122.820 0.232 0.000 2.238 55 A HA 0.327 4.647 4.320 -0.000 0.000 0.210 55 A C 1.062 178.714 177.584 0.114 0.000 1.179 55 A CA 0.315 52.430 52.037 0.130 0.000 0.827 55 A CB -0.717 18.367 19.000 0.140 0.000 0.856 55 A HN 0.498 nan 8.150 nan 0.000 0.488 56 N N 0.122 118.926 118.700 0.174 0.000 2.696 56 N HA -0.154 4.586 4.740 -0.000 0.000 0.256 56 N C -0.898 174.721 175.510 0.183 0.000 1.031 56 N CA 0.698 53.890 53.050 0.237 0.000 0.730 56 N CB -0.960 37.608 38.487 0.135 0.000 0.894 56 N HN 0.543 nan 8.380 nan 0.000 0.544 57 R N 1.038 121.686 120.500 0.246 0.000 2.473 57 R HA 0.264 4.604 4.340 -0.000 0.000 0.303 57 R C -0.524 175.801 176.300 0.043 0.000 1.002 57 R CA -0.704 55.413 56.100 0.028 0.000 0.884 57 R CB 1.634 31.940 30.300 0.010 0.000 1.173 57 R HN 0.218 nan 8.270 nan 0.000 0.464 58 K N 3.685 123.886 120.400 -0.332 0.000 2.425 58 K HA 0.304 4.624 4.320 -0.000 0.000 0.259 58 K C -1.267 175.090 176.600 -0.404 0.000 0.978 58 K CA -0.517 55.500 56.287 -0.450 0.000 0.883 58 K CB 0.847 32.715 32.500 -1.054 0.000 1.110 58 K HN 0.400 nan 8.250 nan 0.000 0.436 59 Y N 1.501 121.715 120.300 -0.144 0.000 2.320 59 Y HA 0.254 4.804 4.550 -0.000 0.000 0.334 59 Y C 0.287 176.172 175.900 -0.025 0.000 1.055 59 Y CA -0.266 57.780 58.100 -0.090 0.000 1.143 59 Y CB 2.150 40.528 38.460 -0.136 0.000 1.193 59 Y HN 0.383 nan 8.280 nan 0.000 0.477 60 T N 2.481 117.114 114.554 0.131 0.000 2.812 60 T HA 0.674 5.024 4.350 -0.000 0.000 0.282 60 T C -0.322 174.383 174.700 0.010 0.000 0.990 60 T CA -0.565 61.568 62.100 0.055 0.000 0.960 60 T CB 1.188 70.058 68.868 0.003 0.000 0.948 60 T HN 1.027 nan 8.240 nan 0.000 0.438 61 G N 1.411 110.166 108.800 -0.075 0.000 3.367 61 G HA2 0.167 4.127 3.960 -0.000 0.000 0.686 61 G HA3 0.167 4.127 3.960 -0.000 0.000 0.686 61 G C 0.776 175.583 174.900 -0.154 0.000 1.146 61 G CA -0.264 44.714 45.100 -0.204 0.000 0.913 61 G HN 0.983 nan 8.290 nan 0.000 0.554 62 G N 1.314 110.065 108.800 -0.082 0.000 2.469 62 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 62 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 62 G C 1.729 176.679 174.900 0.083 0.000 1.150 62 G CA 1.572 46.686 45.100 0.023 0.000 0.763 62 G HN 0.853 nan 8.290 nan 0.000 0.561 63 R N -0.806 119.707 120.500 0.023 0.000 2.092 63 R HA 0.017 4.357 4.340 -0.000 0.000 0.231 63 R C 2.323 178.760 176.300 0.230 0.000 1.119 63 R CA 1.018 57.173 56.100 0.092 0.000 0.970 63 R CB -0.375 29.956 30.300 0.052 0.000 0.864 63 R HN 0.330 nan 8.270 nan 0.000 0.440 64 F N 0.918 120.895 119.950 0.046 0.000 2.206 64 F HA -0.015 4.512 4.527 0.000 0.000 0.298 64 F C 2.180 178.005 175.800 0.041 0.000 1.090 64 F CA 0.255 58.298 58.000 0.072 0.000 1.323 64 F CB -0.730 38.339 39.000 0.115 0.000 1.028 64 F HN -0.083 nan 8.300 nan 0.000 0.492 65 I N -0.341 120.325 120.570 0.160 0.000 2.142 65 I HA -0.304 3.866 4.170 -0.000 0.000 0.240 65 I C 2.431 178.558 176.117 0.018 0.000 1.078 65 I CA 0.948 62.248 61.300 -0.001 0.000 1.343 65 I CB -0.425 37.450 38.000 -0.207 0.000 1.046 65 I HN -0.025 nan 8.210 nan 0.000 0.405 66 I N 0.711 121.330 120.570 0.082 0.000 2.226 66 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 66 I C 2.245 178.272 176.117 -0.149 0.000 1.100 66 I CA 1.859 63.169 61.300 0.016 0.000 1.374 66 I CB -1.272 36.789 38.000 0.101 0.000 1.057 66 I HN 0.315 nan 8.210 nan 0.000 0.413 67 D N 0.641 121.015 120.400 -0.044 0.000 2.117 67 D HA -0.269 4.371 4.640 -0.000 0.000 0.197 67 D C 2.176 178.404 176.300 -0.120 0.000 0.987 67 D CA 1.118 55.073 54.000 -0.074 0.000 0.829 67 D CB -0.162 40.651 40.800 0.022 0.000 0.961 67 D HN 0.282 nan 8.370 nan 0.000 0.460 68 F N 0.724 120.521 119.950 -0.255 0.000 2.102 68 F HA -0.086 4.441 4.527 -0.000 0.000 0.298 68 F C 1.727 177.336 175.800 -0.317 0.000 1.105 68 F CA 1.234 59.011 58.000 -0.371 0.000 1.239 68 F CB -0.525 37.961 39.000 -0.857 0.000 0.991 68 F HN -0.009 nan 8.300 nan 0.000 0.474 69 L N 0.282 120.974 121.223 -0.886 0.000 2.017 69 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 69 L C 2.664 179.337 176.870 -0.327 0.000 1.073 69 L CA 1.980 56.398 54.840 -0.704 0.000 0.745 69 L CB -0.858 41.010 42.059 -0.318 0.000 0.894 69 L HN 0.289 nan 8.230 nan 0.000 0.432 70 E N 0.235 120.149 120.200 -0.476 0.000 2.072 70 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 70 E C 2.374 178.855 176.600 -0.198 0.000 0.985 70 E CA 1.027 57.159 56.400 -0.447 0.000 0.801 70 E CB 0.145 29.470 29.700 -0.624 0.000 0.750 70 E HN 0.343 nan 8.360 nan 0.000 0.452 71 R N -0.024 120.346 120.500 -0.216 0.000 2.066 71 R HA -0.067 4.273 4.340 -0.000 0.000 0.232 71 R C 2.438 178.632 176.300 -0.177 0.000 1.131 71 R CA 1.077 57.084 56.100 -0.156 0.000 0.955 71 R CB -0.321 29.907 30.300 -0.121 0.000 0.851 71 R HN 0.145 nan 8.270 nan 0.000 0.432 72 A N 0.652 123.307 122.820 -0.275 0.000 1.978 72 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 72 A C 1.371 178.733 177.584 -0.371 0.000 1.170 72 A CA 1.294 53.118 52.037 -0.354 0.000 0.636 72 A CB -0.444 18.222 19.000 -0.557 0.000 0.810 72 A HN 0.357 nan 8.150 nan 0.000 0.448 73 H N -1.015 117.948 119.070 -0.178 0.000 2.520 73 H HA 0.135 4.691 4.556 0.000 0.000 0.284 73 H C 0.448 175.699 175.328 -0.128 0.000 1.037 73 H CA -0.057 55.934 56.048 -0.094 0.000 1.168 73 H CB -0.031 29.784 29.762 0.088 0.000 1.497 73 H HN 0.689 nan 8.280 nan 0.000 0.547 74 Q N 0.580 120.351 119.800 -0.047 0.000 2.262 74 Q HA 0.048 4.388 4.340 -0.000 0.000 0.298 74 Q C 0.919 176.891 176.000 -0.046 0.000 1.083 74 Q CA 0.979 56.753 55.803 -0.049 0.000 0.962 74 Q CB 0.199 28.901 28.738 -0.060 0.000 1.104 74 Q HN 0.658 nan 8.270 nan 0.000 0.376 75 G N 2.484 111.262 108.800 -0.035 0.000 2.205 75 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.261 75 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.261 75 G C -0.012 174.901 174.900 0.021 0.000 0.980 75 G CA 0.082 45.176 45.100 -0.010 0.000 0.632 75 G HN 0.605 nan 8.290 nan 0.000 0.533 76 V N 2.528 122.454 119.914 0.020 0.000 2.530 76 V HA 0.496 4.616 4.120 -0.000 0.000 0.282 76 V C 1.316 177.493 176.094 0.138 0.000 1.048 76 V CA -0.411 61.982 62.300 0.154 0.000 0.997 76 V CB 1.372 33.371 31.823 0.294 0.000 0.987 76 V HN 0.358 nan 8.190 nan 0.000 0.477 77 L N 2.811 124.179 121.223 0.241 0.000 2.475 77 L HA 0.336 4.676 4.340 -0.000 0.000 0.253 77 L C 0.925 178.041 176.870 0.410 0.000 1.198 77 L CA -0.336 54.642 54.840 0.230 0.000 0.814 77 L CB 0.374 42.525 42.059 0.153 0.000 1.134 77 L HN 0.685 nan 8.230 nan 0.000 0.478 78 E N 0.701 121.076 120.200 0.293 0.000 2.568 78 E HA -0.091 4.259 4.350 -0.000 0.000 0.262 78 E C -1.411 175.286 176.600 0.161 0.000 0.961 78 E CA 0.215 56.728 56.400 0.187 0.000 0.945 78 E CB 0.400 30.119 29.700 0.031 0.000 0.924 78 E HN 0.354 nan 8.360 nan 0.000 0.467 79 Y N 1.707 121.927 120.300 -0.134 0.000 2.621 79 Y HA 0.606 5.156 4.550 0.000 0.000 0.334 79 Y C -0.711 175.066 175.900 -0.205 0.000 1.074 79 Y CA -1.492 56.429 58.100 -0.297 0.000 1.149 79 Y CB 1.115 39.092 38.460 -0.806 0.000 1.302 79 Y HN 0.215 nan 8.280 nan 0.000 0.501 80 D N 0.972 121.344 120.400 -0.048 0.000 2.342 80 D HA 0.249 4.889 4.640 -0.000 0.000 0.243 80 D C -1.786 174.610 176.300 0.159 0.000 1.019 80 D CA -0.277 53.720 54.000 -0.004 0.000 0.864 80 D CB 2.251 43.086 40.800 0.059 0.000 1.315 80 D HN 0.484 nan 8.370 nan 0.000 0.468 81 F N 2.305 122.188 119.950 -0.112 0.000 2.325 81 F HA 0.299 4.826 4.527 -0.000 0.000 0.369 81 F C -0.452 175.244 175.800 -0.173 0.000 1.095 81 F CA -1.153 56.711 58.000 -0.228 0.000 1.082 81 F CB 0.254 39.075 39.000 -0.297 0.000 1.289 81 F HN -0.001 nan 8.300 nan 0.000 0.462 82 N N 7.870 126.492 118.700 -0.130 0.000 2.469 82 N HA 0.231 4.971 4.740 -0.000 0.000 0.239 82 N C -0.210 175.066 175.510 -0.391 0.000 1.053 82 N CA -0.170 52.760 53.050 -0.201 0.000 0.937 82 N CB 1.126 39.572 38.487 -0.068 0.000 1.163 82 N HN 0.646 nan 8.380 nan 0.000 0.509 83 I N -1.206 119.074 120.570 -0.482 0.000 2.472 83 I HA 0.329 4.499 4.170 -0.000 0.000 0.290 83 I C 0.880 176.855 176.117 -0.236 0.000 1.016 83 I CA -0.438 60.554 61.300 -0.513 0.000 1.348 83 I CB 1.350 39.006 38.000 -0.573 0.000 1.417 83 I HN 0.087 nan 8.210 nan 0.000 0.521 84 E N 2.681 122.783 120.200 -0.163 0.000 2.216 84 E HA 0.056 4.406 4.350 -0.000 0.000 0.192 84 E C -0.073 176.564 176.600 0.062 0.000 0.973 84 E CA 0.875 57.246 56.400 -0.049 0.000 0.851 84 E CB 0.057 29.741 29.700 -0.027 0.000 0.804 84 E HN 0.808 nan 8.360 nan 0.000 0.477 88 N N 1.171 119.925 118.700 0.089 0.000 2.329 88 N HA 0.756 5.496 4.740 -0.000 0.000 0.282 88 N C -1.956 173.600 175.510 0.078 0.000 1.198 88 N CA -0.488 52.575 53.050 0.022 0.000 0.790 88 N CB 2.463 40.938 38.487 -0.020 0.000 1.579 88 N HN 1.308 nan 8.380 nan 0.000 0.475 89 A N 0.605 123.454 122.820 0.049 0.000 2.409 89 A HA 0.717 5.037 4.320 -0.000 0.000 0.300 89 A C 1.027 178.624 177.584 0.022 0.000 1.273 89 A CA 0.160 52.225 52.037 0.047 0.000 0.774 89 A CB -0.167 18.869 19.000 0.060 0.000 1.144 89 A HN 1.476 nan 8.150 nan 0.000 0.472 90 G N 1.955 110.766 108.800 0.018 0.000 2.651 90 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.315 90 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.315 90 G C 1.186 176.087 174.900 0.001 0.000 1.258 90 G CA 0.732 45.837 45.100 0.010 0.000 1.002 90 G HN 1.317 nan 8.290 nan 0.000 0.551 91 S N 0.085 115.785 115.700 -0.001 0.000 2.631 91 S HA 0.310 4.780 4.470 -0.000 0.000 0.217 91 S C 0.470 175.056 174.600 -0.024 0.000 0.958 91 S CA 0.495 58.690 58.200 -0.009 0.000 0.920 91 S CB -0.005 63.193 63.200 -0.002 0.000 0.776 91 S HN 0.670 nan 8.310 nan 0.000 0.517 92 L N 2.465 123.673 121.223 -0.025 0.000 2.265 92 L HA 0.475 4.815 4.340 -0.000 0.000 0.289 92 L C -0.773 176.051 176.870 -0.077 0.000 1.033 92 L CA -0.228 54.584 54.840 -0.046 0.000 0.814 92 L CB 0.964 43.006 42.059 -0.027 0.000 1.203 92 L HN -0.120 nan 8.230 nan 0.000 0.423 93 V N 6.138 125.984 119.914 -0.114 0.000 2.435 93 V HA 0.609 4.729 4.120 -0.000 0.000 0.290 93 V C 0.125 176.078 176.094 -0.234 0.000 1.030 93 V CA -0.499 61.704 62.300 -0.163 0.000 0.881 93 V CB 1.611 33.354 31.823 -0.133 0.000 0.983 93 V HN 0.611 nan 8.190 nan 0.000 0.445 97 G N 4.702 113.491 108.800 -0.018 0.000 2.435 97 G HA2 0.373 4.333 3.960 -0.000 0.000 0.296 97 G HA3 0.373 4.333 3.960 -0.000 0.000 0.296 97 G C -2.147 172.792 174.900 0.066 0.000 1.240 97 G CA -0.606 44.415 45.100 -0.132 0.000 0.872 97 G HN 0.451 nan 8.290 nan 0.000 0.480 98 N N -0.253 118.469 118.700 0.037 0.000 2.296 98 N HA 0.431 5.171 4.740 -0.000 0.000 0.294 98 N C -1.746 173.891 175.510 0.211 0.000 1.033 98 N CA -0.310 52.825 53.050 0.141 0.000 0.839 98 N CB 2.378 40.921 38.487 0.093 0.000 1.395 98 N HN 0.349 nan 8.380 nan 0.000 0.479 99 Y N 0.917 121.439 120.300 0.370 0.000 2.350 99 Y HA 0.139 4.689 4.550 -0.000 0.000 0.340 99 Y C 0.733 176.833 175.900 0.334 0.000 1.006 99 Y CA -0.243 58.062 58.100 0.343 0.000 1.166 99 Y CB 0.469 39.126 38.460 0.327 0.000 1.168 99 Y HN 0.391 nan 8.280 nan 0.000 0.502 100 H N 5.106 124.319 119.070 0.238 0.000 2.581 100 H HA 0.368 4.924 4.556 -0.000 0.000 0.308 100 H C -1.573 173.806 175.328 0.086 0.000 1.040 100 H CA -0.742 55.409 56.048 0.171 0.000 1.231 100 H CB 0.419 30.245 29.762 0.107 0.000 1.396 100 H HN 0.541 nan 8.280 nan 0.000 0.467 101 F N 4.166 124.180 119.950 0.107 0.000 2.458 101 F HA 0.345 4.872 4.527 0.000 0.000 0.336 101 F C 0.023 175.701 175.800 -0.202 0.000 1.114 101 F CA -0.709 57.267 58.000 -0.041 0.000 0.987 101 F CB 1.776 40.752 39.000 -0.039 0.000 1.130 101 F HN 0.392 nan 8.300 nan 0.000 0.458 102 K N 2.432 122.807 120.400 -0.041 0.000 2.482 102 K HA 0.787 5.106 4.320 -0.000 0.000 0.251 102 K C -0.449 176.168 176.600 0.030 0.000 0.936 102 K CA -0.429 55.832 56.287 -0.043 0.000 0.791 102 K CB 1.937 34.376 32.500 -0.102 0.000 1.213 102 K HN 0.886 nan 8.250 nan 0.000 0.428 103 G N 2.882 111.697 108.800 0.027 0.000 2.350 103 G HA2 0.070 4.030 3.960 -0.000 0.000 0.276 103 G HA3 0.070 4.030 3.960 -0.000 0.000 0.276 103 G C -3.151 171.782 174.900 0.054 0.000 1.313 103 G CA -1.059 44.076 45.100 0.057 0.000 0.903 103 G HN 0.384 nan 8.290 nan 0.000 0.490 104 P HA 0.247 nan 4.420 nan 0.000 0.264 104 P C 0.865 178.232 177.300 0.111 0.000 1.183 104 P CA 1.044 64.186 63.100 0.071 0.000 0.763 104 P CB 0.801 32.540 31.700 0.064 0.000 0.807 105 G N 2.257 111.114 108.800 0.094 0.000 3.189 105 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.225 105 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.225 105 G C 1.094 176.093 174.900 0.166 0.000 1.159 105 G CA -0.016 45.177 45.100 0.156 0.000 0.763 105 G HN 0.352 nan 8.290 nan 0.000 0.549 106 E N 0.697 120.951 120.200 0.090 0.000 2.086 106 E HA -0.170 4.180 4.350 -0.000 0.000 0.200 106 E C 2.433 179.021 176.600 -0.020 0.000 1.012 106 E CA 1.146 57.563 56.400 0.029 0.000 0.812 106 E CB 0.003 29.704 29.700 0.002 0.000 0.743 106 E HN 0.238 nan 8.360 nan 0.000 0.453 107 Q N -1.035 118.720 119.800 -0.076 0.000 2.436 107 Q HA -0.032 4.308 4.340 -0.000 0.000 0.209 107 Q C 0.925 176.636 176.000 -0.481 0.000 0.965 107 Q CA 0.724 56.338 55.803 -0.316 0.000 0.910 107 Q CB 0.080 28.514 28.738 -0.507 0.000 0.980 107 Q HN 0.365 nan 8.270 nan 0.000 0.491 108 F N -0.640 119.233 119.950 -0.129 0.000 2.641 108 F HA 0.303 4.830 4.527 -0.000 0.000 0.302 108 F C 1.327 177.084 175.800 -0.072 0.000 1.098 108 F CA 0.231 58.161 58.000 -0.117 0.000 1.318 108 F CB 0.543 39.471 39.000 -0.119 0.000 1.035 108 F HN 0.089 nan 8.300 nan 0.000 0.551 109 G N 0.726 109.554 108.800 0.046 0.000 2.147 109 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.244 109 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.244 109 G C 0.317 175.243 174.900 0.045 0.000 1.005 109 G CA -0.169 44.948 45.100 0.028 0.000 0.713 109 G HN 0.191 nan 8.290 nan 0.000 0.515 110 K N 0.637 121.076 120.400 0.065 0.000 3.084 110 K HA 0.280 4.600 4.320 -0.000 0.000 0.172 110 K C -2.623 174.002 176.600 0.042 0.000 1.078 110 K CA -1.468 54.849 56.287 0.050 0.000 0.875 110 K CB 2.177 34.710 32.500 0.055 0.000 1.064 110 K HN 0.334 nan 8.250 nan 0.000 0.597 111 P HA 0.013 nan 4.420 nan 0.000 0.268 111 P C 0.796 178.107 177.300 0.018 0.000 1.205 111 P CA 0.758 63.870 63.100 0.020 0.000 0.771 111 P CB 0.826 32.531 31.700 0.008 0.000 0.858 112 G N 1.641 110.452 108.800 0.018 0.000 2.189 112 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.267 112 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.267 112 G C 0.096 175.006 174.900 0.017 0.000 0.975 112 G CA 0.365 45.474 45.100 0.016 0.000 0.644 112 G HN 0.606 nan 8.290 nan 0.000 0.537 113 K N -0.528 119.884 120.400 0.021 0.000 2.306 113 K HA 0.737 5.057 4.320 -0.000 0.000 0.236 113 K C -0.184 176.428 176.600 0.020 0.000 1.013 113 K CA -1.189 55.109 56.287 0.018 0.000 0.857 113 K CB 1.445 33.955 32.500 0.016 0.000 1.214 113 K HN -0.000 nan 8.250 nan 0.000 0.449 114 I N 3.164 123.742 120.570 0.013 0.000 2.336 114 I HA 0.266 4.436 4.170 -0.000 0.000 0.292 114 I C -0.028 176.083 176.117 -0.011 0.000 0.991 114 I CA -0.777 60.528 61.300 0.009 0.000 1.227 114 I CB 0.710 38.718 38.000 0.014 0.000 1.366 114 I HN 0.540 nan 8.210 nan 0.000 0.466 115 I N 3.165 123.708 120.570 -0.044 0.000 2.822 115 I HA 0.726 4.896 4.170 -0.000 0.000 0.312 115 I C -0.511 175.554 176.117 -0.088 0.000 1.011 115 I CA -0.352 60.889 61.300 -0.098 0.000 1.105 115 I CB 1.713 39.579 38.000 -0.222 0.000 1.291 115 I HN 0.345 nan 8.210 nan 0.000 0.474 116 D N 2.945 123.308 120.400 -0.063 0.000 2.616 116 D HA 0.537 5.177 4.640 -0.000 0.000 0.238 116 D C -1.439 174.891 176.300 0.050 0.000 1.354 116 D CA -0.124 53.897 54.000 0.035 0.000 0.970 116 D CB 1.807 42.663 40.800 0.092 0.000 1.369 116 D HN 0.735 nan 8.370 nan 0.000 0.585 117 V N 0.354 120.326 119.914 0.096 0.000 2.962 117 V HA 1.026 5.146 4.120 -0.000 0.000 0.313 117 V C -0.842 175.427 176.094 0.292 0.000 1.099 117 V CA -1.030 61.341 62.300 0.118 0.000 0.971 117 V CB 1.708 33.530 31.823 -0.002 0.000 1.028 117 V HN 0.630 nan 8.190 nan 0.000 0.430 118 A N 4.690 127.632 122.820 0.203 0.000 2.410 118 A HA 0.861 5.181 4.320 -0.000 0.000 0.289 118 A C -0.746 176.956 177.584 0.197 0.000 1.200 118 A CA -0.457 51.701 52.037 0.202 0.000 0.751 118 A CB 0.535 19.558 19.000 0.039 0.000 1.161 118 A HN 0.911 nan 8.150 nan 0.000 0.459 119 I N 3.835 124.576 120.570 0.285 0.000 2.354 119 I HA 0.297 4.467 4.170 -0.000 0.000 0.286 119 I C -2.428 173.833 176.117 0.241 0.000 1.007 119 I CA -2.280 59.171 61.300 0.252 0.000 1.167 119 I CB 2.026 40.209 38.000 0.305 0.000 1.320 119 I HN 0.350 nan 8.210 nan 0.000 0.458 120 P HA 0.192 nan 4.420 nan 0.000 0.266 120 P C -0.687 176.712 177.300 0.165 0.000 1.195 120 P CA 0.061 63.245 63.100 0.139 0.000 0.768 120 P CB 0.818 32.572 31.700 0.091 0.000 0.838 121 A N 2.058 124.994 122.820 0.194 0.000 2.608 121 A HA 0.617 4.937 4.320 -0.000 0.000 0.292 121 A C -1.607 176.103 177.584 0.210 0.000 1.066 121 A CA -0.483 51.684 52.037 0.217 0.000 0.676 121 A CB 1.098 20.330 19.000 0.387 0.000 1.277 121 A HN 0.252 nan 8.150 nan 0.000 0.413 122 V N 1.009 121.025 119.914 0.169 0.000 2.487 122 V HA 0.725 4.845 4.120 -0.000 0.000 0.298 122 V C -0.283 175.893 176.094 0.136 0.000 1.028 122 V CA -0.303 62.084 62.300 0.145 0.000 0.860 122 V CB 1.836 33.708 31.823 0.082 0.000 0.991 122 V HN 0.934 nan 8.190 nan 0.000 0.427 123 T N 3.415 118.054 114.554 0.141 0.000 2.824 123 T HA 0.582 4.932 4.350 -0.000 0.000 0.282 123 T C -0.236 174.447 174.700 -0.027 0.000 0.993 123 T CA -0.500 61.642 62.100 0.068 0.000 0.967 123 T CB 1.569 70.472 68.868 0.059 0.000 0.960 123 T HN 0.855 nan 8.240 nan 0.000 0.441 124 S N 3.358 119.012 115.700 -0.077 0.000 2.532 124 S HA 0.836 5.306 4.470 -0.000 0.000 0.301 124 S C -0.928 173.569 174.600 -0.172 0.000 1.083 124 S CA -0.961 57.165 58.200 -0.123 0.000 1.025 124 S CB 0.896 64.040 63.200 -0.093 0.000 1.056 124 S HN 0.555 nan 8.310 nan 0.000 0.494 125 L N 1.826 122.938 121.223 -0.186 0.000 2.381 125 L HA 0.605 4.945 4.340 -0.000 0.000 0.274 125 L C -0.555 176.238 176.870 -0.127 0.000 0.988 125 L CA -0.897 53.817 54.840 -0.209 0.000 0.824 125 L CB 2.017 43.890 42.059 -0.310 0.000 1.263 125 L HN 0.626 nan 8.230 nan 0.000 0.410 126 K N 4.027 124.379 120.400 -0.080 0.000 2.234 126 K HA 0.651 4.971 4.320 -0.000 0.000 0.277 126 K C -1.249 175.329 176.600 -0.036 0.000 1.038 126 K CA -0.058 56.204 56.287 -0.041 0.000 0.888 126 K CB 0.756 33.252 32.500 -0.007 0.000 1.091 126 K HN 0.485 nan 8.250 nan 0.000 0.467 127 L N 2.905 124.111 121.223 -0.029 0.000 2.334 127 L HA 0.477 4.817 4.340 -0.000 0.000 0.276 127 L C 0.095 176.973 176.870 0.014 0.000 1.014 127 L CA -1.076 53.758 54.840 -0.010 0.000 0.815 127 L CB 1.636 43.687 42.059 -0.013 0.000 1.268 127 L HN 0.714 nan 8.230 nan 0.000 0.428 131 N N 1.187 119.889 118.700 0.003 0.000 2.236 131 N HA 0.237 4.977 4.740 -0.000 0.000 0.196 131 N C -0.337 175.162 175.510 -0.019 0.000 1.114 131 N CA 0.117 53.164 53.050 -0.005 0.000 0.859 131 N CB 0.453 38.944 38.487 0.008 0.000 0.982 131 N HN 0.247 nan 8.380 nan 0.000 0.493 132 R N 0.780 121.276 120.500 -0.008 0.000 3.264 132 R HA -0.188 4.152 4.340 -0.000 0.000 0.251 132 R C -0.187 176.115 176.300 0.004 0.000 0.971 132 R CA 0.475 56.566 56.100 -0.014 0.000 0.658 132 R CB -1.495 28.756 30.300 -0.081 0.000 1.095 132 R HN 0.302 nan 8.270 nan 0.000 0.443 133 R N 0.363 120.913 120.500 0.083 0.000 2.670 133 R HA 0.426 4.766 4.340 -0.000 0.000 0.289 133 R C -0.571 175.824 176.300 0.159 0.000 0.965 133 R CA -0.694 55.492 56.100 0.143 0.000 0.899 133 R CB 1.741 32.101 30.300 0.101 0.000 1.173 133 R HN 0.013 nan 8.270 nan 0.000 0.456 134 V N 4.252 124.282 119.914 0.193 0.000 2.389 134 V HA 0.065 4.185 4.120 -0.000 0.000 0.264 134 V C 1.439 177.633 176.094 0.166 0.000 1.049 134 V CA 0.133 62.475 62.300 0.069 0.000 0.932 134 V CB 1.022 32.767 31.823 -0.131 0.000 1.011 134 V HN 1.070 nan 8.190 nan 0.000 0.475 135 T N 1.186 115.796 114.554 0.093 0.000 2.978 135 T HA 0.096 4.446 4.350 -0.000 0.000 0.262 135 T C 0.510 175.266 174.700 0.094 0.000 1.063 135 T CA 0.439 62.596 62.100 0.096 0.000 1.140 135 T CB 0.324 69.230 68.868 0.063 0.000 0.886 135 T HN 0.608 nan 8.240 nan 0.000 0.470 136 E N 0.074 120.319 120.200 0.075 0.000 2.307 136 E HA 0.256 4.606 4.350 -0.000 0.000 0.280 136 E C -1.835 174.812 176.600 0.077 0.000 0.900 136 E CA -0.696 55.759 56.400 0.091 0.000 0.790 136 E CB 1.391 31.140 29.700 0.082 0.000 1.261 136 E HN 0.596 nan 8.360 nan 0.000 0.405 137 H N 3.931 122.971 119.070 -0.049 0.000 2.541 137 H HA 0.498 5.054 4.556 -0.000 0.000 0.316 137 H C -1.302 173.891 175.328 -0.225 0.000 1.043 137 H CA -0.812 55.130 56.048 -0.176 0.000 1.232 137 H CB 1.016 30.637 29.762 -0.236 0.000 1.406 137 H HN 0.147 nan 8.280 nan 0.000 0.469 138 V N 5.758 125.743 119.914 0.118 0.000 2.384 138 V HA 0.154 4.274 4.120 -0.000 0.000 0.287 138 V C -0.414 175.726 176.094 0.078 0.000 1.020 138 V CA -0.740 61.589 62.300 0.049 0.000 0.850 138 V CB 1.485 33.298 31.823 -0.015 0.000 0.987 138 V HN 0.849 nan 8.190 nan 0.000 0.436 139 D N 4.298 124.722 120.400 0.041 0.000 2.192 139 D HA 0.596 5.236 4.640 -0.000 0.000 0.246 139 D C -0.559 175.762 176.300 0.034 0.000 1.042 139 D CA -0.117 53.933 54.000 0.084 0.000 0.847 139 D CB 2.217 43.096 40.800 0.132 0.000 1.186 139 D HN 0.345 nan 8.370 nan 0.000 0.461 140 L N 3.654 124.904 121.223 0.045 0.000 2.366 140 L HA 0.396 4.736 4.340 -0.000 0.000 0.266 140 L C -0.675 176.209 176.870 0.023 0.000 1.010 140 L CA -0.614 54.241 54.840 0.024 0.000 0.879 140 L CB 0.937 43.006 42.059 0.017 0.000 1.228 140 L HN 0.138 nan 8.230 nan 0.000 0.439 141 I N 1.590 122.125 120.570 -0.059 0.000 2.377 141 I HA 0.184 4.354 4.170 -0.000 0.000 0.293 141 I C 0.181 176.135 176.117 -0.272 0.000 0.987 141 I CA -0.326 60.835 61.300 -0.232 0.000 1.185 141 I CB 1.827 39.440 38.000 -0.646 0.000 1.341 141 I HN 0.447 nan 8.210 nan 0.000 0.455 142 D N 5.498 125.817 120.400 -0.135 0.000 2.551 142 D HA 0.048 4.688 4.640 -0.000 0.000 0.223 142 D C 0.804 177.087 176.300 -0.028 0.000 1.144 142 D CA -0.049 53.931 54.000 -0.033 0.000 1.025 142 D CB 0.099 40.920 40.800 0.035 0.000 1.085 142 D HN 0.282 nan 8.370 nan 0.000 0.506 143 Y N 1.046 121.399 120.300 0.087 0.000 2.293 143 Y HA -0.158 4.392 4.550 -0.000 0.000 0.291 143 Y C 2.323 178.262 175.900 0.065 0.000 1.137 143 Y CA 0.873 59.018 58.100 0.075 0.000 1.202 143 Y CB -0.238 38.255 38.460 0.055 0.000 0.990 143 Y HN 0.343 nan 8.280 nan 0.000 0.537 144 Q N 0.333 120.252 119.800 0.198 0.000 2.119 144 Q HA -0.069 4.271 4.340 -0.000 0.000 0.201 144 Q C 0.943 177.006 176.000 0.106 0.000 0.972 144 Q CA 1.317 57.199 55.803 0.131 0.000 0.847 144 Q CB -0.495 28.302 28.738 0.098 0.000 0.903 144 Q HN 0.280 nan 8.270 nan 0.000 0.433 148 D N 2.020 122.460 120.400 0.067 0.000 2.117 148 D HA -0.061 4.579 4.640 -0.000 0.000 0.197 148 D C 1.925 178.251 176.300 0.044 0.000 0.987 148 D CA 1.502 55.532 54.000 0.050 0.000 0.829 148 D CB -0.288 40.541 40.800 0.049 0.000 0.961 148 D HN 0.618 nan 8.370 nan 0.000 0.460 149 Q N -0.064 119.765 119.800 0.049 0.000 2.079 149 Q HA -0.025 4.315 4.340 -0.000 0.000 0.200 149 Q C 2.478 178.495 176.000 0.027 0.000 0.974 149 Q CA 0.641 56.466 55.803 0.037 0.000 0.840 149 Q CB -0.068 28.695 28.738 0.041 0.000 0.898 149 Q HN 0.295 nan 8.270 nan 0.000 0.430 150 L N 0.512 121.756 121.223 0.035 0.000 2.201 150 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 150 L C 1.348 178.236 176.870 0.029 0.000 1.105 150 L CA -0.054 54.804 54.840 0.029 0.000 0.775 150 L CB -0.557 41.536 42.059 0.057 0.000 0.913 150 L HN 0.129 nan 8.230 nan 0.000 0.440 153 Q N 0.000 119.807 119.800 0.012 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 153 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481