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 3i8i_1_1 DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGVVRR RKHKKILKLA KGYWGLRSKS FRKARETLFA AGNYAYAHRK DATA SEQUENCE RRKRDFRRLW IVRINAACRQ HGLNYSTFIH GLKKAGIEVD RKNLADLAVR DATA SEQUENCE EPQVFAELVE RAKAAQG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.297 177.300 -0.006 0.000 1.155 2 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 2 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 3 R N 1.033 121.529 120.500 -0.007 0.000 2.393 3 R HA 0.811 5.151 4.340 -0.000 0.000 0.315 3 R C -1.274 175.021 176.300 -0.010 0.000 0.952 3 R CA -0.522 55.573 56.100 -0.008 0.000 0.842 3 R CB 1.355 31.651 30.300 -0.008 0.000 1.163 3 R HN 0.620 nan 8.270 nan 0.000 0.450 4 A N 5.806 128.620 122.820 -0.011 0.000 2.511 4 A HA 0.285 4.605 4.320 -0.000 0.000 0.340 4 A C -0.414 177.160 177.584 -0.017 0.000 1.396 4 A CA -0.863 51.166 52.037 -0.013 0.000 0.887 4 A CB 0.201 19.193 19.000 -0.013 0.000 1.145 4 A HN 0.785 nan 8.150 nan 0.000 0.497 5 K N 0.956 121.345 120.400 -0.019 0.000 2.230 5 K HA 0.384 4.704 4.320 -0.000 0.000 0.253 5 K C 0.897 177.479 176.600 -0.030 0.000 1.008 5 K CA 0.011 56.284 56.287 -0.023 0.000 0.910 5 K CB 0.028 32.514 32.500 -0.022 0.000 0.994 5 K HN 0.276 nan 8.250 nan 0.000 0.495 6 T N 0.509 115.040 114.554 -0.037 0.000 2.624 6 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 6 T C 1.425 176.093 174.700 -0.054 0.000 1.041 6 T CA 1.741 63.810 62.100 -0.051 0.000 1.159 6 T CB -0.998 67.830 68.868 -0.068 0.000 0.863 6 T HN 0.946 nan 8.240 nan 0.000 0.434 7 G N 0.209 108.979 108.800 -0.050 0.000 2.601 7 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.306 7 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.306 7 G C 1.077 175.942 174.900 -0.058 0.000 1.172 7 G CA 0.466 45.539 45.100 -0.046 0.000 0.966 7 G HN 0.552 nan 8.290 nan 0.000 0.542 8 V N 1.017 120.898 119.914 -0.055 0.000 3.125 8 V HA 0.074 4.194 4.120 -0.000 0.000 0.249 8 V C 2.953 179.000 176.094 -0.079 0.000 1.113 8 V CA 1.844 64.108 62.300 -0.060 0.000 1.106 8 V CB 0.286 32.083 31.823 -0.043 0.000 0.768 8 V HN 0.753 nan 8.190 nan 0.000 0.468 9 V N 0.748 120.617 119.914 -0.074 0.000 2.233 9 V HA -0.442 3.678 4.120 -0.000 0.000 0.256 9 V C 2.511 178.526 176.094 -0.131 0.000 1.069 9 V CA 3.054 65.305 62.300 -0.083 0.000 1.054 9 V CB -1.005 30.776 31.823 -0.071 0.000 0.664 9 V HN 0.562 nan 8.190 nan 0.000 0.453 10 R N -0.048 120.339 120.500 -0.189 0.000 2.070 10 R HA -0.219 4.121 4.340 -0.000 0.000 0.233 10 R C 2.604 178.637 176.300 -0.446 0.000 1.137 10 R CA 2.144 58.033 56.100 -0.352 0.000 0.945 10 R CB -0.408 29.653 30.300 -0.397 0.000 0.845 10 R HN 0.557 nan 8.270 nan 0.000 0.430 11 R N 0.544 120.861 120.500 -0.305 0.000 2.133 11 R HA -0.199 4.141 4.340 -0.000 0.000 0.247 11 R C 2.164 178.380 176.300 -0.139 0.000 1.151 11 R CA 1.994 57.965 56.100 -0.216 0.000 0.971 11 R CB -0.183 30.049 30.300 -0.114 0.000 0.866 11 R HN 0.282 nan 8.270 nan 0.000 0.447 12 R N 0.355 120.785 120.500 -0.117 0.000 2.062 12 R HA -0.064 4.276 4.340 -0.000 0.000 0.231 12 R C 2.411 178.695 176.300 -0.027 0.000 1.136 12 R CA 1.821 57.887 56.100 -0.056 0.000 0.948 12 R CB -0.242 30.031 30.300 -0.046 0.000 0.845 12 R HN 0.262 nan 8.270 nan 0.000 0.430 13 K N -0.035 120.333 120.400 -0.053 0.000 2.103 13 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 13 K C 1.949 178.619 176.600 0.116 0.000 1.048 13 K CA 1.450 57.752 56.287 0.026 0.000 0.930 13 K CB -0.255 32.253 32.500 0.013 0.000 0.716 13 K HN 0.487 nan 8.250 nan 0.000 0.444 14 H N 0.340 119.291 119.070 -0.198 0.000 2.421 14 H HA -0.042 4.514 4.556 -0.000 0.000 0.298 14 H C 1.737 177.096 175.328 0.051 0.000 1.087 14 H CA 0.777 56.680 56.048 -0.242 0.000 1.330 14 H CB 0.282 29.763 29.762 -0.469 0.000 1.388 14 H HN 0.147 nan 8.280 nan 0.000 0.526 15 K N 0.664 121.141 120.400 0.128 0.000 2.243 15 K HA -0.027 4.293 4.320 -0.000 0.000 0.201 15 K C 1.930 178.574 176.600 0.074 0.000 1.051 15 K CA 0.278 56.617 56.287 0.087 0.000 0.970 15 K CB 0.227 32.751 32.500 0.040 0.000 0.755 15 K HN 0.227 nan 8.250 nan 0.000 0.465 16 K N 0.863 121.312 120.400 0.082 0.000 2.002 16 K HA -0.110 4.210 4.320 -0.000 0.000 0.209 16 K C 2.052 178.688 176.600 0.059 0.000 1.048 16 K CA 1.132 57.456 56.287 0.060 0.000 0.930 16 K CB -0.112 32.427 32.500 0.065 0.000 0.714 16 K HN 0.022 nan 8.250 nan 0.000 0.438 17 I N 1.645 122.283 120.570 0.113 0.000 2.127 17 I HA -0.257 3.913 4.170 -0.000 0.000 0.241 17 I C 2.378 178.504 176.117 0.015 0.000 1.075 17 I CA 1.429 62.767 61.300 0.064 0.000 1.334 17 I CB -1.268 36.798 38.000 0.109 0.000 1.040 17 I HN 0.167 nan 8.210 nan 0.000 0.405 18 L N 0.063 121.327 121.223 0.068 0.000 2.189 18 L HA -0.242 4.098 4.340 -0.000 0.000 0.214 18 L C 2.622 179.464 176.870 -0.046 0.000 1.097 18 L CA 1.280 56.128 54.840 0.013 0.000 0.764 18 L CB -0.549 41.542 42.059 0.053 0.000 0.900 18 L HN 0.278 nan 8.230 nan 0.000 0.436 19 K N 0.333 120.715 120.400 -0.030 0.000 1.965 19 K HA -0.148 4.172 4.320 -0.000 0.000 0.214 19 K C 2.067 178.601 176.600 -0.110 0.000 1.046 19 K CA 1.323 57.577 56.287 -0.055 0.000 0.944 19 K CB -0.352 32.132 32.500 -0.027 0.000 0.726 19 K HN 0.207 nan 8.250 nan 0.000 0.441 20 L N 0.545 121.712 121.223 -0.092 0.000 2.211 20 L HA -0.218 4.122 4.340 -0.000 0.000 0.216 20 L C 1.868 178.565 176.870 -0.288 0.000 1.092 20 L CA 1.089 55.855 54.840 -0.123 0.000 0.767 20 L CB -0.424 41.597 42.059 -0.064 0.000 0.894 20 L HN 0.238 nan 8.230 nan 0.000 0.437 21 A N -0.731 121.893 122.820 -0.328 0.000 2.462 21 A HA 0.119 4.439 4.320 -0.000 0.000 0.261 21 A C 0.652 177.844 177.584 -0.653 0.000 1.323 21 A CA -0.248 51.407 52.037 -0.637 0.000 0.913 21 A CB -0.235 18.637 19.000 -0.213 0.000 1.028 21 A HN 0.086 nan 8.150 nan 0.000 0.511 22 K N -0.762 119.363 120.400 -0.459 0.000 2.295 22 K HA 0.440 4.760 4.320 -0.000 0.000 0.270 22 K C 1.396 177.824 176.600 -0.286 0.000 1.011 22 K CA 1.303 57.425 56.287 -0.274 0.000 0.953 22 K CB 0.458 32.864 32.500 -0.156 0.000 0.956 22 K HN 0.541 nan 8.250 nan 0.000 0.477 23 G N 1.944 110.679 108.800 -0.108 0.000 2.579 23 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.222 23 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.222 23 G C 0.055 175.065 174.900 0.184 0.000 1.201 23 G CA -0.002 45.110 45.100 0.020 0.000 0.710 23 G HN 0.641 nan 8.290 nan 0.000 0.516 24 Y N -0.221 120.112 120.300 0.055 0.000 2.914 24 Y HA 0.143 4.693 4.550 -0.000 0.000 0.348 24 Y C 1.165 177.148 175.900 0.139 0.000 1.278 24 Y CA -0.419 57.738 58.100 0.096 0.000 1.491 24 Y CB 0.283 38.783 38.460 0.067 0.000 1.334 24 Y HN 0.392 nan 8.280 nan 0.000 0.650 25 W N 2.063 123.448 121.300 0.142 0.000 2.190 25 W HA 0.314 4.974 4.660 -0.000 0.000 0.330 25 W C 0.975 177.528 176.519 0.058 0.000 1.299 25 W CA 1.187 58.575 57.345 0.072 0.000 1.215 25 W CB 0.161 29.640 29.460 0.032 0.000 1.147 25 W HN 0.886 nan 8.180 nan 0.000 0.563 26 G N 3.766 112.297 108.800 -0.450 0.000 2.698 26 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.346 26 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.346 26 G C 0.983 175.827 174.900 -0.093 0.000 1.287 26 G CA 1.041 45.885 45.100 -0.427 0.000 0.990 26 G HN 0.697 nan 8.290 nan 0.000 0.545 27 L N 0.879 122.099 121.223 -0.005 0.000 2.191 27 L HA -0.055 4.285 4.340 -0.000 0.000 0.212 27 L C 3.180 180.090 176.870 0.065 0.000 1.103 27 L CA 1.684 56.541 54.840 0.028 0.000 0.769 27 L CB -0.519 41.567 42.059 0.045 0.000 0.908 27 L HN 0.479 nan 8.230 nan 0.000 0.438 28 R N -0.217 120.359 120.500 0.127 0.000 2.261 28 R HA -0.146 4.194 4.340 -0.000 0.000 0.236 28 R C 1.977 178.392 176.300 0.191 0.000 1.141 28 R CA 1.586 57.777 56.100 0.152 0.000 1.001 28 R CB -0.133 30.279 30.300 0.186 0.000 0.866 28 R HN 0.470 nan 8.270 nan 0.000 0.468 29 S N -1.414 114.363 115.700 0.129 0.000 2.632 29 S HA 0.193 4.663 4.470 -0.000 0.000 0.237 29 S C 1.229 175.836 174.600 0.011 0.000 1.037 29 S CA -0.547 57.694 58.200 0.068 0.000 1.009 29 S CB 0.594 63.826 63.200 0.053 0.000 0.974 29 S HN -0.025 nan 8.310 nan 0.000 0.544 30 K N 1.901 122.307 120.400 0.011 0.000 2.350 30 K HA 0.309 4.629 4.320 -0.000 0.000 0.196 30 K C 0.758 177.370 176.600 0.020 0.000 1.084 30 K CA 0.402 56.690 56.287 0.002 0.000 0.967 30 K CB 0.035 32.525 32.500 -0.017 0.000 0.950 30 K HN 0.396 nan 8.250 nan 0.000 0.512 31 S N 1.133 116.845 115.700 0.021 0.000 2.438 31 S HA 0.165 4.635 4.470 -0.000 0.000 0.293 31 S C 0.935 175.541 174.600 0.010 0.000 1.141 31 S CA -0.708 57.510 58.200 0.029 0.000 1.080 31 S CB 0.243 63.456 63.200 0.021 0.000 0.978 31 S HN 0.190 nan 8.310 nan 0.000 0.479 32 F N 6.167 126.042 119.950 -0.124 0.000 2.111 32 F HA -0.200 4.327 4.527 -0.000 0.000 0.300 32 F C 2.052 177.748 175.800 -0.174 0.000 1.088 32 F CA 1.937 59.811 58.000 -0.210 0.000 1.243 32 F CB -0.067 38.639 39.000 -0.489 0.000 0.996 32 F HN 0.691 nan 8.300 nan 0.000 0.483 33 R N 0.117 120.454 120.500 -0.272 0.000 2.073 33 R HA -0.059 4.281 4.340 -0.000 0.000 0.229 33 R C 2.138 178.294 176.300 -0.239 0.000 1.120 33 R CA 1.185 57.094 56.100 -0.318 0.000 0.967 33 R CB -0.444 29.820 30.300 -0.060 0.000 0.862 33 R HN 0.237 nan 8.270 nan 0.000 0.436 34 K N 0.791 121.118 120.400 -0.123 0.000 2.211 34 K HA 0.008 4.328 4.320 -0.000 0.000 0.203 34 K C 2.014 178.566 176.600 -0.079 0.000 1.050 34 K CA 1.119 57.367 56.287 -0.064 0.000 0.945 34 K CB -0.091 32.409 32.500 -0.001 0.000 0.732 34 K HN 0.138 nan 8.250 nan 0.000 0.451 35 A N 1.994 124.740 122.820 -0.123 0.000 1.854 35 A HA -0.163 4.157 4.320 -0.000 0.000 0.214 35 A C 2.301 179.754 177.584 -0.218 0.000 1.192 35 A CA 1.451 53.440 52.037 -0.079 0.000 0.611 35 A CB -0.480 18.467 19.000 -0.089 0.000 0.832 35 A HN 0.318 nan 8.150 nan 0.000 0.442 36 R N -0.027 120.187 120.500 -0.477 0.000 2.083 36 R HA -0.203 4.137 4.340 -0.000 0.000 0.237 36 R C 2.005 177.907 176.300 -0.663 0.000 1.137 36 R CA 2.004 57.699 56.100 -0.675 0.000 0.951 36 R CB -0.487 29.279 30.300 -0.889 0.000 0.851 36 R HN 0.640 nan 8.270 nan 0.000 0.434 37 E N -0.419 119.574 120.200 -0.345 0.000 2.033 37 E HA -0.210 4.140 4.350 -0.000 0.000 0.199 37 E C 1.939 178.490 176.600 -0.081 0.000 1.011 37 E CA 2.321 58.668 56.400 -0.088 0.000 0.815 37 E CB -0.153 29.523 29.700 -0.041 0.000 0.755 37 E HN 0.442 nan 8.360 nan 0.000 0.451 38 T N 1.666 116.157 114.554 -0.105 0.000 2.607 38 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 38 T C 1.950 176.584 174.700 -0.111 0.000 1.049 38 T CA 1.284 63.319 62.100 -0.108 0.000 1.162 38 T CB -0.394 68.391 68.868 -0.138 0.000 0.863 38 T HN 0.120 nan 8.240 nan 0.000 0.424 39 L N -0.177 120.984 121.223 -0.103 0.000 2.010 39 L HA -0.210 4.130 4.340 -0.000 0.000 0.219 39 L C 2.376 179.183 176.870 -0.105 0.000 1.077 39 L CA 1.921 56.708 54.840 -0.087 0.000 0.773 39 L CB -0.959 40.989 42.059 -0.185 0.000 0.892 39 L HN 0.310 nan 8.230 nan 0.000 0.436 40 F N -0.102 119.807 119.950 -0.068 0.000 2.063 40 F HA -0.360 4.167 4.527 -0.000 0.000 0.298 40 F C 2.711 178.411 175.800 -0.166 0.000 1.109 40 F CA 1.134 59.073 58.000 -0.102 0.000 1.212 40 F CB -0.606 38.327 39.000 -0.112 0.000 0.973 40 F HN 0.122 nan 8.300 nan 0.000 0.480 41 A N 0.173 122.980 122.820 -0.021 0.000 1.865 41 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 41 A C 2.378 179.751 177.584 -0.352 0.000 1.191 41 A CA 1.956 53.801 52.037 -0.321 0.000 0.623 41 A CB -1.425 17.400 19.000 -0.291 0.000 0.826 41 A HN 0.359 nan 8.150 nan 0.000 0.444 42 A N -0.543 122.227 122.820 -0.084 0.000 1.892 42 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 42 A C 2.466 180.088 177.584 0.064 0.000 1.188 42 A CA 2.322 54.403 52.037 0.073 0.000 0.631 42 A CB -1.559 17.504 19.000 0.105 0.000 0.822 42 A HN 0.849 nan 8.150 nan 0.000 0.447 43 G N -0.397 108.424 108.800 0.034 0.000 2.446 43 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 43 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 43 G C 1.427 176.356 174.900 0.049 0.000 1.168 43 G CA 1.049 46.185 45.100 0.060 0.000 0.771 43 G HN 0.730 nan 8.290 nan 0.000 0.551 44 N N -0.767 117.903 118.700 -0.049 0.000 2.331 44 N HA -0.040 4.700 4.740 -0.000 0.000 0.180 44 N C 1.902 177.401 175.510 -0.018 0.000 1.019 44 N CA 0.501 53.515 53.050 -0.061 0.000 0.881 44 N CB -0.155 38.228 38.487 -0.174 0.000 0.972 44 N HN 0.478 nan 8.380 nan 0.000 0.435 45 Y N 1.536 121.770 120.300 -0.110 0.000 2.133 45 Y HA -0.170 4.380 4.550 -0.000 0.000 0.287 45 Y C 2.798 178.480 175.900 -0.363 0.000 1.134 45 Y CA 0.654 58.526 58.100 -0.381 0.000 1.133 45 Y CB -0.135 38.099 38.460 -0.376 0.000 0.987 45 Y HN 0.066 nan 8.280 nan 0.000 0.502 46 A N -0.201 122.666 122.820 0.078 0.000 1.917 46 A HA -0.305 4.015 4.320 -0.000 0.000 0.219 46 A C 1.971 179.633 177.584 0.131 0.000 1.182 46 A CA 1.942 54.052 52.037 0.122 0.000 0.633 46 A CB -1.433 17.647 19.000 0.133 0.000 0.819 46 A HN 0.671 nan 8.150 nan 0.000 0.448 47 Y N 0.458 120.776 120.300 0.031 0.000 2.070 47 Y HA -0.127 4.423 4.550 0.000 0.000 0.280 47 Y C 2.714 178.647 175.900 0.055 0.000 1.148 47 Y CA 1.826 59.948 58.100 0.037 0.000 1.125 47 Y CB -0.651 37.818 38.460 0.016 0.000 0.975 47 Y HN 0.314 nan 8.280 nan 0.000 0.492 48 A N 0.097 123.079 122.820 0.270 0.000 1.892 48 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 48 A C 1.978 179.672 177.584 0.182 0.000 1.188 48 A CA 2.177 54.337 52.037 0.205 0.000 0.631 48 A CB -1.262 17.860 19.000 0.203 0.000 0.822 48 A HN 0.700 nan 8.150 nan 0.000 0.447 49 H N -0.494 118.620 119.070 0.073 0.000 2.253 49 H HA -0.086 4.470 4.556 -0.000 0.000 0.296 49 H C 2.198 177.517 175.328 -0.014 0.000 1.074 49 H CA 1.674 57.737 56.048 0.025 0.000 1.263 49 H CB -0.631 29.154 29.762 0.038 0.000 1.363 49 H HN 0.469 nan 8.280 nan 0.000 0.489 50 R N 0.687 121.250 120.500 0.105 0.000 2.190 50 R HA -0.222 4.118 4.340 -0.000 0.000 0.255 50 R C 2.276 178.557 176.300 -0.031 0.000 1.143 50 R CA 2.087 58.192 56.100 0.009 0.000 0.965 50 R CB -0.108 30.155 30.300 -0.062 0.000 0.889 50 R HN 0.386 nan 8.270 nan 0.000 0.448 51 K N -0.107 120.240 120.400 -0.088 0.000 1.985 51 K HA -0.174 4.146 4.320 -0.000 0.000 0.210 51 K C 2.153 178.748 176.600 -0.008 0.000 1.047 51 K CA 1.107 57.352 56.287 -0.072 0.000 0.932 51 K CB -0.365 32.076 32.500 -0.098 0.000 0.716 51 K HN 0.154 nan 8.250 nan 0.000 0.439 52 R N 1.564 122.077 120.500 0.023 0.000 2.154 52 R HA -0.194 4.146 4.340 -0.000 0.000 0.248 52 R C 2.433 178.718 176.300 -0.024 0.000 1.155 52 R CA 1.619 57.725 56.100 0.009 0.000 0.979 52 R CB -0.143 30.177 30.300 0.033 0.000 0.869 52 R HN 0.158 nan 8.270 nan 0.000 0.452 53 R N 0.948 121.448 120.500 0.001 0.000 2.105 53 R HA -0.153 4.187 4.340 -0.000 0.000 0.239 53 R C 1.442 177.794 176.300 0.086 0.000 1.135 53 R CA 1.960 58.082 56.100 0.037 0.000 0.967 53 R CB -0.076 30.281 30.300 0.095 0.000 0.861 53 R HN 0.133 nan 8.270 nan 0.000 0.442 54 K N 0.106 120.536 120.400 0.049 0.000 2.515 54 K HA -0.110 4.210 4.320 -0.000 0.000 0.196 54 K C 1.818 178.424 176.600 0.010 0.000 1.038 54 K CA 1.425 57.738 56.287 0.044 0.000 0.967 54 K CB 0.103 32.624 32.500 0.034 0.000 0.780 54 K HN 0.459 nan 8.250 nan 0.000 0.483 55 R N -0.912 119.574 120.500 -0.024 0.000 2.316 55 R HA 0.142 4.482 4.340 -0.000 0.000 0.201 55 R C 0.895 177.116 176.300 -0.132 0.000 0.888 55 R CA 0.050 56.116 56.100 -0.057 0.000 1.041 55 R CB 0.037 30.317 30.300 -0.033 0.000 1.115 55 R HN -0.024 nan 8.270 nan 0.000 0.559 56 D N 0.954 121.255 120.400 -0.165 0.000 2.144 56 D HA -0.052 4.588 4.640 -0.000 0.000 0.200 56 D C 1.447 177.482 176.300 -0.442 0.000 0.978 56 D CA 1.102 54.934 54.000 -0.281 0.000 0.833 56 D CB -0.033 40.579 40.800 -0.314 0.000 0.961 56 D HN 0.119 nan 8.370 nan 0.000 0.470 57 F N 1.046 120.723 119.950 -0.455 0.000 2.098 57 F HA -0.082 4.445 4.527 -0.000 0.000 0.294 57 F C 2.649 177.706 175.800 -1.238 0.000 1.107 57 F CA 0.894 58.392 58.000 -0.837 0.000 1.234 57 F CB -0.119 38.353 39.000 -0.882 0.000 1.002 57 F HN -0.201 nan 8.300 nan 0.000 0.472 58 R N 0.688 120.763 120.500 -0.708 0.000 2.113 58 R HA -0.229 4.111 4.340 -0.000 0.000 0.244 58 R C 2.346 178.539 176.300 -0.179 0.000 1.142 58 R CA 1.845 57.765 56.100 -0.301 0.000 0.953 58 R CB -0.387 29.927 30.300 0.023 0.000 0.860 58 R HN 0.118 nan 8.270 nan 0.000 0.438 59 R N 0.321 120.691 120.500 -0.216 0.000 2.136 59 R HA -0.230 4.110 4.340 -0.000 0.000 0.242 59 R C 2.392 178.588 176.300 -0.172 0.000 1.131 59 R CA 2.238 58.232 56.100 -0.176 0.000 0.937 59 R CB -0.912 29.270 30.300 -0.196 0.000 0.863 59 R HN 0.397 nan 8.270 nan 0.000 0.435 60 L N 0.096 121.157 121.223 -0.269 0.000 1.978 60 L HA -0.285 4.055 4.340 -0.000 0.000 0.218 60 L C 2.272 179.139 176.870 -0.006 0.000 1.075 60 L CA 1.921 56.645 54.840 -0.192 0.000 0.767 60 L CB -0.578 41.305 42.059 -0.293 0.000 0.890 60 L HN 0.385 nan 8.230 nan 0.000 0.434 61 W N 0.453 121.764 121.300 0.019 0.000 2.302 61 W HA -0.284 4.376 4.660 0.000 0.000 0.320 61 W C 2.584 179.109 176.519 0.011 0.000 1.241 61 W CA 1.241 58.607 57.345 0.034 0.000 1.264 61 W CB -1.409 28.099 29.460 0.079 0.000 1.154 61 W HN 0.239 nan 8.180 nan 0.000 0.483 62 I N -0.268 120.424 120.570 0.203 0.000 2.091 62 I HA -0.347 3.823 4.170 -0.000 0.000 0.239 62 I C 2.350 178.420 176.117 -0.078 0.000 1.061 62 I CA 1.658 62.934 61.300 -0.041 0.000 1.317 62 I CB -1.400 36.404 38.000 -0.327 0.000 1.031 62 I HN -0.251 nan 8.210 nan 0.000 0.401 63 V N 0.928 120.795 119.914 -0.078 0.000 2.250 63 V HA -0.357 3.763 4.120 -0.000 0.000 0.250 63 V C 2.662 178.746 176.094 -0.017 0.000 1.060 63 V CA 2.088 64.350 62.300 -0.064 0.000 1.030 63 V CB -0.811 30.972 31.823 -0.067 0.000 0.643 63 V HN 0.382 nan 8.190 nan 0.000 0.445 64 R N -0.643 119.868 120.500 0.018 0.000 2.080 64 R HA -0.146 4.194 4.340 -0.000 0.000 0.236 64 R C 2.267 178.555 176.300 -0.021 0.000 1.137 64 R CA 2.025 58.130 56.100 0.007 0.000 0.943 64 R CB -0.526 29.803 30.300 0.049 0.000 0.846 64 R HN 0.459 nan 8.270 nan 0.000 0.431 65 I N 1.022 121.618 120.570 0.044 0.000 2.099 65 I HA -0.336 3.834 4.170 -0.000 0.000 0.239 65 I C 2.244 178.423 176.117 0.105 0.000 1.066 65 I CA 1.565 62.904 61.300 0.065 0.000 1.324 65 I CB -0.551 37.655 38.000 0.343 0.000 1.037 65 I HN 0.225 nan 8.210 nan 0.000 0.401 66 N N 1.075 119.887 118.700 0.187 0.000 2.192 66 N HA -0.205 4.535 4.740 -0.000 0.000 0.188 66 N C 1.641 177.186 175.510 0.058 0.000 1.013 66 N CA 1.775 54.926 53.050 0.168 0.000 0.863 66 N CB -0.064 38.482 38.487 0.098 0.000 0.990 66 N HN 0.390 nan 8.380 nan 0.000 0.430 67 A N -0.444 122.384 122.820 0.012 0.000 1.970 67 A HA 0.278 4.598 4.320 -0.000 0.000 0.216 67 A C 2.230 179.794 177.584 -0.032 0.000 1.170 67 A CA 1.346 53.376 52.037 -0.012 0.000 0.645 67 A CB -0.822 18.164 19.000 -0.024 0.000 0.816 67 A HN 0.432 nan 8.150 nan 0.000 0.447 68 A N -0.024 122.758 122.820 -0.063 0.000 1.826 68 A HA -0.162 4.158 4.320 -0.000 0.000 0.214 68 A C 2.296 179.863 177.584 -0.028 0.000 1.212 68 A CA 1.572 53.562 52.037 -0.078 0.000 0.605 68 A CB -1.540 17.258 19.000 -0.336 0.000 0.861 68 A HN 1.193 nan 8.150 nan 0.000 0.447 69 C N -0.983 118.315 119.300 -0.003 0.000 2.460 69 C HA 0.226 4.686 4.460 -0.000 0.000 0.291 69 C C 2.292 177.191 174.990 -0.151 0.000 1.493 69 C CA 0.675 59.506 59.018 -0.311 0.000 1.748 69 C CB -1.975 25.316 27.740 -0.750 0.000 1.656 69 C HN 0.573 nan 8.230 nan 0.000 0.576 70 R N 0.233 120.696 120.500 -0.061 0.000 2.275 70 R HA 0.058 4.398 4.340 -0.000 0.000 0.199 70 R C 2.272 178.580 176.300 0.014 0.000 0.989 70 R CA 0.548 56.648 56.100 -0.001 0.000 1.016 70 R CB -0.167 30.142 30.300 0.016 0.000 0.918 70 R HN 0.658 nan 8.270 nan 0.000 0.473 71 Q N -1.281 118.513 119.800 -0.009 0.000 2.432 71 Q HA -0.030 4.310 4.340 -0.000 0.000 0.205 71 Q C 0.070 176.218 176.000 0.246 0.000 0.945 71 Q CA 0.729 56.578 55.803 0.077 0.000 0.924 71 Q CB 0.475 29.250 28.738 0.061 0.000 1.016 71 Q HN 0.564 nan 8.270 nan 0.000 0.503 72 H N -1.034 118.029 119.070 -0.011 0.000 2.490 72 H HA 0.240 4.796 4.556 -0.000 0.000 0.285 72 H C 0.278 175.594 175.328 -0.021 0.000 1.127 72 H CA -0.364 55.665 56.048 -0.030 0.000 0.993 72 H CB 0.561 30.275 29.762 -0.081 0.000 1.653 72 H HN 0.300 nan 8.280 nan 0.000 0.557 73 G N 2.060 110.924 108.800 0.107 0.000 2.366 73 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.299 73 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.299 73 G C -0.233 174.702 174.900 0.058 0.000 1.020 73 G CA 0.890 46.029 45.100 0.065 0.000 1.026 73 G HN 0.427 nan 8.290 nan 0.000 0.512 74 L N -4.288 116.966 121.223 0.053 0.000 2.892 74 L HA 0.762 5.102 4.340 -0.000 0.000 0.269 74 L C -0.626 176.286 176.870 0.070 0.000 1.058 74 L CA -1.976 52.901 54.840 0.061 0.000 0.923 74 L CB 0.333 42.437 42.059 0.075 0.000 1.518 74 L HN -0.052 nan 8.230 nan 0.000 0.402 75 N N -0.147 118.614 118.700 0.101 0.000 2.463 75 N HA 0.229 4.969 4.740 -0.000 0.000 0.270 75 N C 0.154 175.785 175.510 0.202 0.000 1.205 75 N CA -0.032 53.102 53.050 0.141 0.000 0.974 75 N CB 0.854 39.423 38.487 0.137 0.000 1.197 75 N HN 0.950 nan 8.380 nan 0.000 0.504 76 Y N 0.832 121.211 120.300 0.132 0.000 2.337 76 Y HA -0.122 4.428 4.550 -0.000 0.000 0.293 76 Y C 2.105 178.133 175.900 0.213 0.000 1.123 76 Y CA 1.561 59.785 58.100 0.207 0.000 1.201 76 Y CB -0.028 38.524 38.460 0.153 0.000 1.011 76 Y HN 0.574 nan 8.280 nan 0.000 0.545 77 S N -1.006 114.856 115.700 0.270 0.000 2.423 77 S HA -0.166 4.303 4.470 -0.000 0.000 0.231 77 S C 1.643 176.278 174.600 0.059 0.000 1.014 77 S CA 1.465 59.758 58.200 0.155 0.000 0.965 77 S CB -1.045 62.260 63.200 0.175 0.000 0.785 77 S HN 0.622 nan 8.310 nan 0.000 0.495 78 T N -0.117 114.496 114.554 0.099 0.000 2.953 78 T HA 0.190 4.540 4.350 -0.000 0.000 0.247 78 T C 1.368 176.131 174.700 0.106 0.000 1.029 78 T CA 0.328 62.498 62.100 0.118 0.000 1.144 78 T CB -0.785 68.154 68.868 0.119 0.000 0.870 78 T HN 0.247 nan 8.240 nan 0.000 0.446 79 F N 3.172 123.087 119.950 -0.059 0.000 2.032 79 F HA -0.212 4.315 4.527 -0.000 0.000 0.297 79 F C 1.949 177.672 175.800 -0.127 0.000 1.125 79 F CA 1.017 58.960 58.000 -0.095 0.000 1.202 79 F CB -0.815 38.129 39.000 -0.095 0.000 0.958 79 F HN -0.030 nan 8.300 nan 0.000 0.491 80 I N 0.260 120.659 120.570 -0.284 0.000 2.087 80 I HA -0.384 3.786 4.170 -0.000 0.000 0.240 80 I C 2.549 178.562 176.117 -0.173 0.000 1.054 80 I CA 2.283 63.368 61.300 -0.358 0.000 1.311 80 I CB -1.872 35.903 38.000 -0.375 0.000 1.024 80 I HN 0.327 nan 8.210 nan 0.000 0.402 81 H N 0.871 119.837 119.070 -0.174 0.000 2.390 81 H HA -0.141 4.415 4.556 0.000 0.000 0.298 81 H C 2.174 177.425 175.328 -0.128 0.000 1.106 81 H CA 1.816 57.796 56.048 -0.114 0.000 1.297 81 H CB -0.658 29.067 29.762 -0.061 0.000 1.375 81 H HN 0.336 nan 8.280 nan 0.000 0.509 82 G N 0.243 108.935 108.800 -0.179 0.000 2.484 82 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.215 82 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.215 82 G C 1.638 176.383 174.900 -0.258 0.000 1.219 82 G CA 0.779 45.736 45.100 -0.239 0.000 0.791 82 G HN 0.365 nan 8.290 nan 0.000 0.550 83 L N 1.033 122.045 121.223 -0.351 0.000 2.103 83 L HA -0.136 4.204 4.340 -0.000 0.000 0.215 83 L C 2.658 179.406 176.870 -0.204 0.000 1.080 83 L CA 1.886 56.527 54.840 -0.331 0.000 0.764 83 L CB -0.677 41.090 42.059 -0.486 0.000 0.890 83 L HN 0.273 nan 8.230 nan 0.000 0.435 84 K N -0.326 119.973 120.400 -0.168 0.000 1.973 84 K HA -0.201 4.119 4.320 -0.000 0.000 0.212 84 K C 2.120 178.658 176.600 -0.102 0.000 1.047 84 K CA 1.605 57.838 56.287 -0.089 0.000 0.937 84 K CB -0.027 32.478 32.500 0.009 0.000 0.721 84 K HN 0.252 nan 8.250 nan 0.000 0.440 85 K N 0.064 120.368 120.400 -0.160 0.000 2.097 85 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 85 K C 2.177 178.704 176.600 -0.122 0.000 1.049 85 K CA 1.073 57.268 56.287 -0.154 0.000 0.933 85 K CB -0.159 32.197 32.500 -0.240 0.000 0.717 85 K HN 0.214 nan 8.250 nan 0.000 0.442 86 A N 0.566 123.303 122.820 -0.138 0.000 1.917 86 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 86 A C 1.886 179.418 177.584 -0.087 0.000 1.182 86 A CA 2.219 54.190 52.037 -0.111 0.000 0.633 86 A CB -0.680 18.243 19.000 -0.129 0.000 0.819 86 A HN 0.511 nan 8.150 nan 0.000 0.448 87 G N -1.690 107.057 108.800 -0.088 0.000 2.218 87 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.216 87 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.216 87 G C 0.309 175.172 174.900 -0.063 0.000 0.994 87 G CA -0.044 45.017 45.100 -0.065 0.000 0.637 87 G HN 1.203 nan 8.290 nan 0.000 0.505 88 I N 0.466 120.989 120.570 -0.078 0.000 2.598 88 I HA 0.545 4.715 4.170 -0.000 0.000 0.284 88 I C 0.629 176.706 176.117 -0.066 0.000 1.140 88 I CA 0.562 61.821 61.300 -0.068 0.000 1.420 88 I CB 1.184 39.141 38.000 -0.073 0.000 1.387 88 I HN 0.304 nan 8.210 nan 0.000 0.553 89 E N 4.278 124.451 120.200 -0.045 0.000 2.476 89 E HA 0.124 4.474 4.350 -0.000 0.000 0.199 89 E C 0.708 177.289 176.600 -0.032 0.000 1.021 89 E CA -0.100 56.279 56.400 -0.035 0.000 0.907 89 E CB 0.615 30.300 29.700 -0.024 0.000 0.974 89 E HN 0.691 nan 8.360 nan 0.000 0.489 90 V N 1.465 121.360 119.914 -0.032 0.000 4.133 90 V HA -0.222 3.898 4.120 -0.000 0.000 0.282 90 V C 1.464 177.547 176.094 -0.019 0.000 0.965 90 V CA 1.167 63.453 62.300 -0.023 0.000 0.988 90 V CB -0.133 31.684 31.823 -0.010 0.000 1.195 90 V HN 0.479 nan 8.190 nan 0.000 0.445 91 D N 0.226 120.626 120.400 -0.001 0.000 3.786 91 D HA -0.355 4.285 4.640 -0.000 0.000 0.217 91 D C 1.302 177.574 176.300 -0.046 0.000 1.718 91 D CA 2.063 56.073 54.000 0.017 0.000 2.037 91 D CB -0.634 40.232 40.800 0.110 0.000 1.255 91 D HN 0.973 nan 8.370 nan 0.000 0.598 92 R N 1.094 121.575 120.500 -0.033 0.000 2.544 92 R HA -0.330 4.010 4.340 -0.000 0.000 0.227 92 R C 0.824 177.064 176.300 -0.100 0.000 0.776 92 R CA 2.009 58.084 56.100 -0.041 0.000 0.538 92 R CB -1.447 28.819 30.300 -0.056 0.000 1.265 92 R HN 0.651 nan 8.270 nan 0.000 0.528 93 K N 0.244 120.644 120.400 -0.000 0.000 4.460 93 K HA -0.415 3.905 4.320 -0.000 0.000 0.286 93 K C 1.374 177.701 176.600 -0.456 0.000 0.773 93 K CA 2.780 59.081 56.287 0.024 0.000 1.065 93 K CB -1.128 31.550 32.500 0.297 0.000 1.517 93 K HN 0.622 nan 8.250 nan 0.000 0.679 94 N N 0.668 118.789 118.700 -0.963 0.000 2.149 94 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 94 N C 0.905 175.912 175.510 -0.839 0.000 1.019 94 N CA 1.511 53.522 53.050 -1.731 0.000 0.857 94 N CB 0.011 37.758 38.487 -1.234 0.000 0.997 94 N HN 0.338 nan 8.380 nan 0.000 0.426 95 L N -0.102 120.855 121.223 -0.443 0.000 2.805 95 L HA 0.322 4.662 4.340 -0.000 0.000 0.237 95 L C 1.200 177.981 176.870 -0.149 0.000 1.252 95 L CA -0.109 54.587 54.840 -0.240 0.000 1.064 95 L CB 0.117 42.089 42.059 -0.145 0.000 1.361 95 L HN 0.098 nan 8.230 nan 0.000 0.474 96 A N -1.338 121.370 122.820 -0.188 0.000 2.348 96 A HA -0.033 4.287 4.320 -0.000 0.000 0.224 96 A C 1.808 179.263 177.584 -0.215 0.000 1.227 96 A CA 0.049 51.998 52.037 -0.148 0.000 0.885 96 A CB -0.103 18.857 19.000 -0.067 0.000 0.933 96 A HN 0.388 nan 8.150 nan 0.000 0.506 97 D N 0.249 120.539 120.400 -0.183 0.000 2.371 97 D HA -0.104 4.536 4.640 -0.000 0.000 0.221 97 D C 1.540 177.775 176.300 -0.108 0.000 0.986 97 D CA 0.798 54.729 54.000 -0.115 0.000 0.899 97 D CB 0.139 40.880 40.800 -0.099 0.000 0.902 97 D HN 0.577 nan 8.370 nan 0.000 0.530 98 L N -0.054 121.095 121.223 -0.122 0.000 2.131 98 L HA 0.059 4.399 4.340 -0.000 0.000 0.206 98 L C 2.185 178.991 176.870 -0.108 0.000 1.087 98 L CA 1.078 55.874 54.840 -0.073 0.000 0.767 98 L CB -0.293 41.752 42.059 -0.023 0.000 0.917 98 L HN -0.074 nan 8.230 nan 0.000 0.441 99 A N -0.714 121.931 122.820 -0.291 0.000 2.248 99 A HA -0.001 4.319 4.320 -0.000 0.000 0.210 99 A C 1.932 179.349 177.584 -0.278 0.000 1.174 99 A CA 1.257 52.984 52.037 -0.518 0.000 0.750 99 A CB -0.363 17.749 19.000 -1.481 0.000 0.780 99 A HN 0.380 nan 8.150 nan 0.000 0.478 100 V N -1.505 118.309 119.914 -0.166 0.000 3.048 100 V HA 0.060 4.180 4.120 -0.000 0.000 0.241 100 V C 2.282 178.350 176.094 -0.044 0.000 1.129 100 V CA 0.928 63.173 62.300 -0.091 0.000 1.128 100 V CB -0.214 31.569 31.823 -0.067 0.000 0.849 100 V HN 0.520 nan 8.190 nan 0.000 0.475 101 R N 0.070 120.547 120.500 -0.038 0.000 2.206 101 R HA 0.168 4.508 4.340 -0.000 0.000 0.198 101 R C 0.012 176.314 176.300 0.004 0.000 0.986 101 R CA 0.539 56.631 56.100 -0.013 0.000 1.029 101 R CB 0.514 30.806 30.300 -0.012 0.000 0.966 101 R HN 0.324 nan 8.270 nan 0.000 0.487 102 E N 0.463 120.669 120.200 0.011 0.000 3.935 102 E HA 0.133 4.483 4.350 -0.000 0.000 0.226 102 E C -2.187 174.464 176.600 0.086 0.000 1.220 102 E CA -1.543 54.883 56.400 0.043 0.000 1.226 102 E CB 1.324 31.051 29.700 0.045 0.000 1.237 102 E HN 0.069 nan 8.360 nan 0.000 0.417 103 P HA -0.265 nan 4.420 nan 0.000 0.217 103 P C 1.148 178.573 177.300 0.207 0.000 1.151 103 P CA 1.451 64.650 63.100 0.165 0.000 0.849 103 P CB 0.417 32.194 31.700 0.127 0.000 0.787 104 Q N -0.167 119.712 119.800 0.132 0.000 2.112 104 Q HA -0.124 4.216 4.340 -0.000 0.000 0.206 104 Q C 2.277 178.345 176.000 0.114 0.000 0.987 104 Q CA 1.702 57.568 55.803 0.104 0.000 0.858 104 Q CB -1.057 27.721 28.738 0.067 0.000 0.905 104 Q HN 0.189 nan 8.270 nan 0.000 0.420 105 V N 0.070 120.061 119.914 0.128 0.000 2.488 105 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 105 V C 1.880 178.088 176.094 0.191 0.000 1.046 105 V CA 1.241 63.617 62.300 0.127 0.000 1.053 105 V CB -0.654 31.234 31.823 0.108 0.000 0.679 105 V HN 0.243 nan 8.190 nan 0.000 0.458 106 F N 2.073 122.067 119.950 0.073 0.000 2.075 106 F HA -0.106 4.421 4.527 -0.000 0.000 0.297 106 F C 2.382 178.269 175.800 0.146 0.000 1.113 106 F CA 1.242 59.296 58.000 0.091 0.000 1.218 106 F CB -0.858 38.154 39.000 0.021 0.000 0.984 106 F HN 0.077 nan 8.300 nan 0.000 0.472 107 A N 0.260 123.176 122.820 0.160 0.000 1.884 107 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 107 A C 2.335 179.934 177.584 0.025 0.000 1.197 107 A CA 2.086 54.231 52.037 0.179 0.000 0.637 107 A CB -1.260 17.853 19.000 0.187 0.000 0.827 107 A HN 0.511 nan 8.150 nan 0.000 0.450 108 E N -0.167 120.054 120.200 0.034 0.000 2.049 108 E HA -0.210 4.140 4.350 -0.000 0.000 0.198 108 E C 2.097 178.700 176.600 0.005 0.000 1.007 108 E CA 1.518 57.926 56.400 0.013 0.000 0.809 108 E CB -0.351 29.364 29.700 0.026 0.000 0.749 108 E HN 0.637 nan 8.360 nan 0.000 0.450 109 L N 0.274 121.507 121.223 0.016 0.000 2.013 109 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 109 L C 2.717 179.609 176.870 0.036 0.000 1.073 109 L CA 1.234 56.089 54.840 0.025 0.000 0.753 109 L CB -0.580 41.539 42.059 0.100 0.000 0.890 109 L HN 0.064 nan 8.230 nan 0.000 0.432 110 V N -0.448 119.466 119.914 0.001 0.000 2.278 110 V HA -0.324 3.796 4.120 -0.000 0.000 0.251 110 V C 2.516 178.645 176.094 0.057 0.000 1.062 110 V CA 1.947 64.298 62.300 0.085 0.000 1.038 110 V CB -0.534 31.272 31.823 -0.029 0.000 0.646 110 V HN 0.431 nan 8.190 nan 0.000 0.447 111 E N -0.049 120.157 120.200 0.010 0.000 2.023 111 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 111 E C 2.388 178.978 176.600 -0.017 0.000 1.003 111 E CA 1.000 57.395 56.400 -0.009 0.000 0.809 111 E CB -0.499 29.188 29.700 -0.022 0.000 0.755 111 E HN 0.332 nan 8.360 nan 0.000 0.449 112 R N 0.126 120.612 120.500 -0.023 0.000 2.119 112 R HA -0.134 4.206 4.340 -0.000 0.000 0.246 112 R C 2.066 178.327 176.300 -0.064 0.000 1.146 112 R CA 1.574 57.649 56.100 -0.042 0.000 0.962 112 R CB -0.795 29.479 30.300 -0.045 0.000 0.863 112 R HN 0.235 nan 8.270 nan 0.000 0.442 113 A N 0.681 123.458 122.820 -0.072 0.000 2.072 113 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 113 A C 1.963 179.512 177.584 -0.058 0.000 1.156 113 A CA 0.670 52.640 52.037 -0.112 0.000 0.701 113 A CB -0.056 18.820 19.000 -0.206 0.000 0.816 113 A HN 0.047 nan 8.150 nan 0.000 0.458 114 K N 0.322 120.714 120.400 -0.014 0.000 2.097 114 K HA -0.028 4.292 4.320 -0.000 0.000 0.206 114 K C 1.750 178.333 176.600 -0.027 0.000 1.049 114 K CA 1.145 57.430 56.287 -0.003 0.000 0.933 114 K CB -0.637 31.867 32.500 0.006 0.000 0.717 114 K HN 0.414 nan 8.250 nan 0.000 0.442 115 A N 1.006 123.803 122.820 -0.039 0.000 2.247 115 A HA 0.217 4.537 4.320 -0.000 0.000 0.205 115 A C 0.420 177.967 177.584 -0.061 0.000 1.261 115 A CA 0.805 52.816 52.037 -0.044 0.000 0.853 115 A CB -0.469 18.505 19.000 -0.043 0.000 0.793 115 A HN 0.218 nan 8.150 nan 0.000 0.487 116 A N -0.920 121.854 122.820 -0.077 0.000 2.517 116 A HA 0.587 4.907 4.320 -0.000 0.000 0.297 116 A C -0.471 177.039 177.584 -0.123 0.000 1.050 116 A CA -0.534 51.437 52.037 -0.111 0.000 0.694 116 A CB 0.793 19.697 19.000 -0.159 0.000 1.277 116 A HN 0.365 nan 8.150 nan 0.000 0.400 117 Q N -0.602 119.132 119.800 -0.109 0.000 3.220 117 Q HA 0.036 4.376 4.340 -0.000 0.000 0.026 117 Q C 0.107 176.112 176.000 0.008 0.000 1.702 117 Q CA 2.180 57.950 55.803 -0.055 0.000 0.246 117 Q CB -0.796 27.872 28.738 -0.116 0.000 0.584 117 Q HN 2.684 nan 8.270 nan 0.000 0.322 118 G N 0.000 108.819 108.800 0.031 0.000 5.446 118 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 118 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 118 G CA 0.000 45.121 45.100 0.036 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925