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 2i2p_1_H DATA FIRST_RESID 1 DATA SEQUENCE SMQDPIADML TRIRNGQAAN KAAVTMPSSK LKVAIANVLK EEGFIEDFKV DATA SEQUENCE EGDTKPELEL TLKYFQGKAV VESIQRVSRP GLRIYKRKDE LPKVMAGLGI DATA SEQUENCE AVVSTSKGVM TDRAARQAGL GGEIICYVA 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.593 174.600 -0.012 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 1 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 2 M N 1.736 121.330 119.600 -0.010 0.000 2.814 2 M HA 0.272 4.752 4.480 0.000 0.000 0.203 2 M C 0.452 176.748 176.300 -0.008 0.000 1.193 2 M CA 0.882 56.177 55.300 -0.008 0.000 1.040 2 M CB -0.592 32.004 32.600 -0.007 0.000 1.796 2 M HN 0.565 nan 8.290 nan 0.000 0.454 3 Q N -1.189 118.605 119.800 -0.010 0.000 1.640 3 Q HA 0.123 4.463 4.340 0.000 0.000 0.145 3 Q C -0.920 175.073 176.000 -0.011 0.000 0.516 3 Q CA -0.026 55.771 55.803 -0.009 0.000 0.836 3 Q CB 0.411 29.143 28.738 -0.010 0.000 0.912 3 Q HN 0.253 nan 8.270 nan 0.000 0.207 4 D N 1.660 122.051 120.400 -0.014 0.000 2.349 4 D HA 0.236 4.876 4.640 0.000 0.000 0.232 4 D C -1.831 174.456 176.300 -0.021 0.000 1.071 4 D CA -1.899 52.091 54.000 -0.018 0.000 0.832 4 D CB 2.099 42.886 40.800 -0.021 0.000 1.086 4 D HN 0.158 nan 8.370 nan 0.000 0.504 5 P HA -0.116 nan 4.420 nan 0.000 0.206 5 P C 1.969 179.250 177.300 -0.032 0.000 1.209 5 P CA 0.230 63.316 63.100 -0.025 0.000 0.923 5 P CB 0.590 32.276 31.700 -0.024 0.000 0.761 6 I N 0.564 121.112 120.570 -0.036 0.000 2.210 6 I HA -0.332 3.838 4.170 0.000 0.000 0.249 6 I C 2.596 178.686 176.117 -0.046 0.000 1.047 6 I CA 1.950 63.223 61.300 -0.045 0.000 1.323 6 I CB -2.026 35.946 38.000 -0.047 0.000 1.017 6 I HN 0.027 nan 8.210 nan 0.000 0.427 7 A N 1.493 124.289 122.820 -0.041 0.000 1.903 7 A HA -0.313 4.008 4.320 0.000 0.000 0.219 7 A C 2.002 179.563 177.584 -0.039 0.000 1.191 7 A CA 2.664 54.676 52.037 -0.041 0.000 0.638 7 A CB -1.091 17.887 19.000 -0.036 0.000 0.823 7 A HN 0.650 nan 8.150 nan 0.000 0.451 8 D N -0.973 119.406 120.400 -0.034 0.000 2.097 8 D HA -0.235 4.405 4.640 0.000 0.000 0.195 8 D C 1.879 178.159 176.300 -0.034 0.000 0.989 8 D CA 1.779 55.761 54.000 -0.030 0.000 0.827 8 D CB -0.460 40.326 40.800 -0.025 0.000 0.966 8 D HN 0.465 nan 8.370 nan 0.000 0.456 9 M N 0.511 120.086 119.600 -0.041 0.000 2.255 9 M HA -0.221 4.259 4.480 0.000 0.000 0.260 9 M C 2.068 178.336 176.300 -0.052 0.000 1.069 9 M CA 1.879 57.150 55.300 -0.049 0.000 1.089 9 M CB -0.485 32.078 32.600 -0.062 0.000 1.269 9 M HN 0.187 nan 8.290 nan 0.000 0.434 10 L N -0.530 120.657 121.223 -0.059 0.000 2.089 10 L HA -0.264 4.076 4.340 0.000 0.000 0.213 10 L C 2.295 179.134 176.870 -0.052 0.000 1.079 10 L CA 1.930 56.731 54.840 -0.064 0.000 0.758 10 L CB -1.601 40.419 42.059 -0.065 0.000 0.891 10 L HN 0.538 nan 8.230 nan 0.000 0.433 11 T N -0.842 113.687 114.554 -0.042 0.000 2.668 11 T HA -0.128 4.222 4.350 0.000 0.000 0.262 11 T C 1.904 176.589 174.700 -0.025 0.000 1.045 11 T CA 0.974 63.055 62.100 -0.032 0.000 1.152 11 T CB -0.273 68.579 68.868 -0.027 0.000 0.864 11 T HN 0.297 nan 8.240 nan 0.000 0.419 12 R N 1.263 121.749 120.500 -0.023 0.000 2.189 12 R HA -0.201 4.139 4.340 0.000 0.000 0.252 12 R C 2.582 178.875 176.300 -0.013 0.000 1.134 12 R CA 2.158 58.249 56.100 -0.015 0.000 0.954 12 R CB -1.254 29.036 30.300 -0.017 0.000 0.890 12 R HN 0.583 nan 8.270 nan 0.000 0.443 13 I N -0.821 119.735 120.570 -0.023 0.000 2.163 13 I HA -0.208 3.962 4.170 0.000 0.000 0.240 13 I C 2.761 178.869 176.117 -0.015 0.000 1.081 13 I CA 1.532 62.819 61.300 -0.022 0.000 1.353 13 I CB -0.632 37.343 38.000 -0.041 0.000 1.054 13 I HN 0.046 nan 8.210 nan 0.000 0.407 14 R N 1.670 122.156 120.500 -0.023 0.000 2.139 14 R HA -0.179 4.161 4.340 0.000 0.000 0.243 14 R C 1.977 178.279 176.300 0.004 0.000 1.145 14 R CA 2.104 58.197 56.100 -0.012 0.000 0.976 14 R CB -0.333 29.954 30.300 -0.022 0.000 0.866 14 R HN 0.523 nan 8.270 nan 0.000 0.449 15 N N 0.119 118.820 118.700 0.002 0.000 2.092 15 N HA -0.084 4.656 4.740 0.000 0.000 0.189 15 N C 1.826 177.350 175.510 0.024 0.000 1.040 15 N CA 1.433 54.490 53.050 0.010 0.000 0.845 15 N CB -1.018 37.472 38.487 0.005 0.000 1.017 15 N HN 0.355 nan 8.380 nan 0.000 0.426 16 G N 1.581 110.395 108.800 0.024 0.000 2.628 16 G HA2 -0.320 3.640 3.960 0.000 0.000 0.217 16 G HA3 -0.320 3.640 3.960 0.000 0.000 0.217 16 G C 1.397 176.337 174.900 0.067 0.000 1.240 16 G CA 0.957 46.082 45.100 0.041 0.000 0.792 16 G HN 0.359 nan 8.290 nan 0.000 0.593 17 Q N 0.207 120.046 119.800 0.065 0.000 2.248 17 Q HA -0.141 4.199 4.340 0.000 0.000 0.208 17 Q C 2.973 179.037 176.000 0.107 0.000 0.984 17 Q CA 1.081 56.948 55.803 0.106 0.000 0.875 17 Q CB -0.314 28.465 28.738 0.068 0.000 0.910 17 Q HN 0.523 nan 8.270 nan 0.000 0.433 18 A N 0.747 123.607 122.820 0.068 0.000 1.978 18 A HA -0.071 4.249 4.320 0.000 0.000 0.220 18 A C 1.719 179.337 177.584 0.057 0.000 1.170 18 A CA 1.619 53.690 52.037 0.055 0.000 0.636 18 A CB -0.189 18.832 19.000 0.035 0.000 0.810 18 A HN 0.328 nan 8.150 nan 0.000 0.448 19 A N -0.695 122.161 122.820 0.061 0.000 2.911 19 A HA 0.478 4.798 4.320 0.000 0.000 0.304 19 A C 0.244 177.869 177.584 0.069 0.000 1.144 19 A CA -0.110 51.958 52.037 0.052 0.000 0.988 19 A CB -0.859 18.164 19.000 0.038 0.000 1.141 19 A HN 0.513 nan 8.150 nan 0.000 0.552 20 N N 0.449 119.212 118.700 0.106 0.000 2.702 20 N HA -0.184 4.556 4.740 0.000 0.000 0.255 20 N C -0.066 175.541 175.510 0.162 0.000 0.983 20 N CA 1.004 54.140 53.050 0.143 0.000 0.768 20 N CB -0.774 37.717 38.487 0.007 0.000 0.918 20 N HN 0.508 nan 8.380 nan 0.000 0.540 21 K N 0.402 120.902 120.400 0.168 0.000 2.237 21 K HA 0.413 4.734 4.320 0.000 0.000 0.270 21 K C 1.302 178.011 176.600 0.181 0.000 1.015 21 K CA 0.472 56.837 56.287 0.130 0.000 0.949 21 K CB 0.873 33.424 32.500 0.084 0.000 0.976 21 K HN 0.219 nan 8.250 nan 0.000 0.472 22 A N 2.818 125.720 122.820 0.137 0.000 1.829 22 A HA 0.021 4.341 4.320 0.000 0.000 0.216 22 A C 0.314 177.956 177.584 0.096 0.000 1.207 22 A CA 1.912 54.036 52.037 0.144 0.000 0.622 22 A CB -0.287 18.770 19.000 0.095 0.000 0.846 22 A HN 0.694 nan 8.150 nan 0.000 0.447 23 A N -1.816 121.041 122.820 0.062 0.000 2.513 23 A HA 0.521 4.841 4.320 0.000 0.000 0.285 23 A C -0.464 177.140 177.584 0.034 0.000 1.047 23 A CA -0.058 52.002 52.037 0.039 0.000 0.864 23 A CB 0.303 19.325 19.000 0.038 0.000 1.373 23 A HN 1.251 nan 8.150 nan 0.000 0.403 24 V N 2.168 122.097 119.914 0.025 0.000 3.237 24 V HA 0.645 4.765 4.120 0.000 0.000 0.305 24 V C 0.392 176.496 176.094 0.017 0.000 1.096 24 V CA 1.006 63.317 62.300 0.019 0.000 1.130 24 V CB 1.522 33.352 31.823 0.011 0.000 1.048 24 V HN 1.028 nan 8.190 nan 0.000 0.484 25 T N 6.518 121.080 114.554 0.013 0.000 2.906 25 T HA 0.755 5.105 4.350 0.000 0.000 0.295 25 T C -0.682 174.020 174.700 0.002 0.000 1.075 25 T CA -0.577 61.530 62.100 0.012 0.000 1.005 25 T CB 1.543 70.422 68.868 0.017 0.000 1.136 25 T HN 0.908 nan 8.240 nan 0.000 0.498 26 M N 0.337 119.936 119.600 -0.002 0.000 2.562 26 M HA 0.475 4.955 4.480 0.000 0.000 0.281 26 M C -3.355 172.939 176.300 -0.010 0.000 1.195 26 M CA -2.328 52.966 55.300 -0.010 0.000 0.888 26 M CB 1.562 34.149 32.600 -0.021 0.000 1.731 26 M HN 0.190 nan 8.290 nan 0.000 0.493 27 P HA 0.056 nan 4.420 nan 0.000 0.264 27 P C 0.038 177.327 177.300 -0.018 0.000 1.229 27 P CA 0.525 63.620 63.100 -0.009 0.000 0.780 27 P CB 0.454 32.150 31.700 -0.008 0.000 0.808 28 S N 3.210 118.901 115.700 -0.014 0.000 2.568 28 S HA 0.310 4.780 4.470 0.000 0.000 0.282 28 S C 0.227 174.812 174.600 -0.026 0.000 1.338 28 S CA 0.099 58.283 58.200 -0.026 0.000 1.045 28 S CB -0.222 62.972 63.200 -0.009 0.000 0.873 28 S HN 0.639 nan 8.310 nan 0.000 0.516 29 S N 3.776 119.452 115.700 -0.040 0.000 2.537 29 S HA 0.470 4.941 4.470 0.000 0.000 0.270 29 S C 0.417 174.994 174.600 -0.039 0.000 1.142 29 S CA -1.006 57.175 58.200 -0.031 0.000 0.870 29 S CB 1.395 64.576 63.200 -0.031 0.000 1.112 29 S HN 0.587 nan 8.310 nan 0.000 0.466 30 K N 0.804 121.190 120.400 -0.024 0.000 2.071 30 K HA -0.172 4.148 4.320 0.000 0.000 0.217 30 K C 1.822 178.400 176.600 -0.036 0.000 1.054 30 K CA 1.857 58.131 56.287 -0.022 0.000 0.937 30 K CB -1.028 31.466 32.500 -0.009 0.000 0.719 30 K HN 0.664 nan 8.250 nan 0.000 0.454 31 L N 1.730 122.931 121.223 -0.036 0.000 2.131 31 L HA -0.117 4.223 4.340 0.000 0.000 0.210 31 L C 2.003 178.831 176.870 -0.071 0.000 1.092 31 L CA 1.755 56.570 54.840 -0.043 0.000 0.759 31 L CB -0.312 41.727 42.059 -0.034 0.000 0.903 31 L HN 0.066 nan 8.230 nan 0.000 0.435 32 K N -1.097 119.253 120.400 -0.084 0.000 2.097 32 K HA -0.111 4.209 4.320 0.000 0.000 0.206 32 K C 1.902 178.381 176.600 -0.202 0.000 1.049 32 K CA 1.584 57.796 56.287 -0.125 0.000 0.933 32 K CB -0.177 32.254 32.500 -0.114 0.000 0.717 32 K HN 0.299 nan 8.250 nan 0.000 0.442 33 V N 0.968 120.764 119.914 -0.197 0.000 2.379 33 V HA -0.167 3.953 4.120 0.000 0.000 0.245 33 V C 2.270 178.250 176.094 -0.190 0.000 1.044 33 V CA 1.771 63.898 62.300 -0.288 0.000 1.036 33 V CB -0.547 31.193 31.823 -0.138 0.000 0.664 33 V HN 0.311 nan 8.190 nan 0.000 0.453 34 A N 0.165 122.929 122.820 -0.094 0.000 1.986 34 A HA -0.190 4.130 4.320 0.000 0.000 0.220 34 A C 2.082 179.632 177.584 -0.058 0.000 1.171 34 A CA 2.035 54.044 52.037 -0.047 0.000 0.640 34 A CB -0.580 18.402 19.000 -0.029 0.000 0.811 34 A HN 0.588 nan 8.150 nan 0.000 0.451 35 I N -1.185 119.326 120.570 -0.099 0.000 3.226 35 I HA -0.006 4.164 4.170 0.000 0.000 0.277 35 I C 2.608 178.649 176.117 -0.126 0.000 1.243 35 I CA 0.605 61.849 61.300 -0.093 0.000 1.459 35 I CB -0.091 37.850 38.000 -0.098 0.000 1.093 35 I HN 0.292 nan 8.210 nan 0.000 0.453 36 A N 1.111 123.784 122.820 -0.245 0.000 1.898 36 A HA -0.190 4.130 4.320 0.000 0.000 0.214 36 A C 2.165 179.722 177.584 -0.044 0.000 1.183 36 A CA 1.601 53.396 52.037 -0.403 0.000 0.622 36 A CB -0.850 17.391 19.000 -1.266 0.000 0.824 36 A HN 0.499 nan 8.150 nan 0.000 0.444 37 N N 0.453 119.187 118.700 0.057 0.000 2.061 37 N HA -0.158 4.582 4.740 0.000 0.000 0.193 37 N C 1.093 176.699 175.510 0.161 0.000 1.030 37 N CA 1.933 55.124 53.050 0.236 0.000 0.856 37 N CB -0.136 38.444 38.487 0.155 0.000 1.023 37 N HN 0.206 nan 8.380 nan 0.000 0.424 38 V N 1.570 121.537 119.914 0.089 0.000 3.546 38 V HA -0.085 4.035 4.120 0.000 0.000 0.272 38 V C 1.619 177.795 176.094 0.138 0.000 1.228 38 V CA 0.702 63.055 62.300 0.088 0.000 1.184 38 V CB -0.703 31.146 31.823 0.044 0.000 0.886 38 V HN 0.344 nan 8.190 nan 0.000 0.508 39 L N -1.026 120.297 121.223 0.167 0.000 2.614 39 L HA 0.209 4.549 4.340 0.000 0.000 0.185 39 L C 2.277 179.293 176.870 0.243 0.000 1.098 39 L CA 0.372 55.349 54.840 0.228 0.000 0.852 39 L CB -0.511 41.638 42.059 0.150 0.000 1.213 39 L HN 0.072 nan 8.230 nan 0.000 0.491 40 K N 1.145 121.691 120.400 0.244 0.000 2.062 40 K HA -0.167 4.153 4.320 0.000 0.000 0.205 40 K C 1.704 178.357 176.600 0.089 0.000 1.051 40 K CA 1.479 57.860 56.287 0.157 0.000 0.941 40 K CB 0.254 32.831 32.500 0.129 0.000 0.719 40 K HN 0.191 nan 8.250 nan 0.000 0.440 41 E N -0.053 120.211 120.200 0.105 0.000 2.502 41 E HA -0.054 4.296 4.350 0.000 0.000 0.194 41 E C 0.295 176.924 176.600 0.049 0.000 1.062 41 E CA 0.245 56.681 56.400 0.060 0.000 0.867 41 E CB 0.525 30.265 29.700 0.067 0.000 0.888 41 E HN 0.164 nan 8.360 nan 0.000 0.510 42 E N -0.333 119.913 120.200 0.076 0.000 2.693 42 E HA 0.144 4.494 4.350 0.000 0.000 0.214 42 E C -0.268 176.307 176.600 -0.040 0.000 0.990 42 E CA 0.108 56.543 56.400 0.059 0.000 1.047 42 E CB 0.993 30.784 29.700 0.151 0.000 1.039 42 E HN 0.292 nan 8.360 nan 0.000 0.475 43 G N 1.257 110.017 108.800 -0.066 0.000 2.402 43 G HA2 -0.268 3.692 3.960 0.000 0.000 0.241 43 G HA3 -0.268 3.692 3.960 0.000 0.000 0.241 43 G C 0.051 174.712 174.900 -0.398 0.000 0.871 43 G CA 0.266 45.243 45.100 -0.205 0.000 1.232 43 G HN 0.277 nan 8.290 nan 0.000 0.369 44 F N -0.236 119.707 119.950 -0.012 0.000 2.958 44 F HA 0.232 4.759 4.527 0.000 0.000 0.418 44 F C 0.820 176.610 175.800 -0.016 0.000 0.961 44 F CA 0.330 58.319 58.000 -0.018 0.000 0.919 44 F CB -0.007 38.987 39.000 -0.010 0.000 1.395 44 F HN 0.717 nan 8.300 nan 0.000 0.545 45 I N -3.524 117.150 120.570 0.173 0.000 2.827 45 I HA 0.447 4.617 4.170 0.000 0.000 0.298 45 I C 0.723 176.880 176.117 0.067 0.000 1.235 45 I CA -0.769 60.598 61.300 0.111 0.000 1.021 45 I CB 1.943 40.034 38.000 0.153 0.000 1.259 45 I HN -0.214 nan 8.210 nan 0.000 0.427 46 E N 2.662 122.882 120.200 0.033 0.000 2.031 46 E HA -0.102 4.248 4.350 0.000 0.000 0.193 46 E C -0.489 176.102 176.600 -0.016 0.000 0.994 46 E CA 2.093 58.497 56.400 0.007 0.000 0.800 46 E CB -0.147 29.555 29.700 0.003 0.000 0.752 46 E HN 0.947 nan 8.360 nan 0.000 0.447 47 D N -2.121 118.276 120.400 -0.005 0.000 3.064 47 D HA 0.160 4.800 4.640 0.000 0.000 0.288 47 D C -1.257 175.026 176.300 -0.027 0.000 1.140 47 D CA -0.732 53.189 54.000 -0.132 0.000 0.725 47 D CB -0.194 40.480 40.800 -0.210 0.000 1.295 47 D HN 0.015 nan 8.370 nan 0.000 0.448 48 F N -1.469 118.485 119.950 0.006 0.000 2.529 48 F HA 0.840 5.367 4.527 -0.000 0.000 0.320 48 F C 0.024 175.826 175.800 0.004 0.000 1.118 48 F CA -1.103 56.899 58.000 0.004 0.000 0.915 48 F CB 1.627 40.628 39.000 0.003 0.000 1.161 48 F HN 0.421 nan 8.300 nan 0.000 0.445 49 K N 1.532 122.018 120.400 0.143 0.000 2.240 49 K HA 0.811 5.131 4.320 0.000 0.000 0.237 49 K C -1.407 175.266 176.600 0.122 0.000 1.027 49 K CA -0.806 55.531 56.287 0.083 0.000 0.937 49 K CB 1.859 34.386 32.500 0.045 0.000 1.171 49 K HN 0.700 nan 8.250 nan 0.000 0.479 50 V N -0.002 119.960 119.914 0.080 0.000 3.074 50 V HA 0.632 4.753 4.120 0.000 0.000 0.314 50 V C -1.844 174.277 176.094 0.045 0.000 1.117 50 V CA -0.406 61.937 62.300 0.072 0.000 1.014 50 V CB 1.911 33.778 31.823 0.072 0.000 1.057 50 V HN 0.887 nan 8.190 nan 0.000 0.438 51 E N 2.464 122.686 120.200 0.037 0.000 2.531 51 E HA 0.513 4.863 4.350 0.000 0.000 0.323 51 E C -0.756 175.856 176.600 0.021 0.000 0.908 51 E CA 0.198 56.614 56.400 0.026 0.000 0.792 51 E CB 1.022 30.736 29.700 0.024 0.000 1.360 51 E HN 1.811 nan 8.360 nan 0.000 0.394 52 G N 4.757 113.568 108.800 0.018 0.000 3.224 52 G HA2 -0.138 3.822 3.960 0.000 0.000 0.684 52 G HA3 -0.138 3.822 3.960 0.000 0.000 0.684 52 G C 0.164 175.073 174.900 0.014 0.000 1.180 52 G CA -0.123 44.986 45.100 0.014 0.000 1.099 52 G HN 0.687 nan 8.290 nan 0.000 0.476 53 D N 0.817 121.224 120.400 0.013 0.000 2.310 53 D HA -0.084 4.556 4.640 0.000 0.000 0.212 53 D C 1.448 177.754 176.300 0.010 0.000 0.965 53 D CA 1.799 55.806 54.000 0.012 0.000 0.879 53 D CB 0.367 41.173 40.800 0.011 0.000 0.921 53 D HN 0.595 nan 8.370 nan 0.000 0.510 54 T N -1.223 113.336 114.554 0.009 0.000 2.989 54 T HA 0.062 4.412 4.350 0.000 0.000 0.250 54 T C 0.181 174.885 174.700 0.006 0.000 0.981 54 T CA -0.137 61.967 62.100 0.007 0.000 0.980 54 T CB 0.268 69.139 68.868 0.006 0.000 1.133 54 T HN -0.161 nan 8.240 nan 0.000 0.489 55 K N 3.443 123.847 120.400 0.007 0.000 2.682 55 K HA 0.387 4.707 4.320 0.000 0.000 0.189 55 K C -2.718 173.887 176.600 0.009 0.000 1.062 55 K CA -2.098 54.193 56.287 0.007 0.000 0.997 55 K CB 1.309 33.812 32.500 0.006 0.000 1.405 55 K HN 0.409 nan 8.250 nan 0.000 0.588 56 P HA 0.043 nan 4.420 nan 0.000 0.280 56 P C -0.516 176.792 177.300 0.013 0.000 1.278 56 P CA -0.022 63.086 63.100 0.014 0.000 0.787 56 P CB 1.053 32.761 31.700 0.013 0.000 1.163 57 E N -0.428 119.784 120.200 0.019 0.000 2.522 57 E HA 0.259 4.609 4.350 0.000 0.000 0.315 57 E C -1.124 175.493 176.600 0.029 0.000 0.917 57 E CA -0.473 55.938 56.400 0.018 0.000 0.796 57 E CB 1.222 30.934 29.700 0.021 0.000 1.323 57 E HN 0.320 nan 8.360 nan 0.000 0.397 58 L N 2.913 124.143 121.223 0.013 0.000 2.436 58 L HA 0.304 4.644 4.340 0.000 0.000 0.265 58 L C -0.057 176.839 176.870 0.043 0.000 1.168 58 L CA 0.380 55.229 54.840 0.015 0.000 0.815 58 L CB 0.860 42.890 42.059 -0.049 0.000 1.109 58 L HN 0.640 nan 8.230 nan 0.000 0.462 59 E N 3.261 123.519 120.200 0.096 0.000 2.923 59 E HA 0.229 4.579 4.350 0.000 0.000 0.266 59 E C -1.538 175.146 176.600 0.140 0.000 1.157 59 E CA -0.649 55.811 56.400 0.100 0.000 0.795 59 E CB 0.693 30.451 29.700 0.096 0.000 1.454 59 E HN 0.308 nan 8.360 nan 0.000 0.386 60 L N 3.167 124.444 121.223 0.090 0.000 2.363 60 L HA 0.213 4.553 4.340 0.000 0.000 0.286 60 L C 0.168 177.077 176.870 0.065 0.000 1.106 60 L CA 0.406 55.304 54.840 0.097 0.000 0.859 60 L CB 0.778 42.857 42.059 0.033 0.000 1.223 60 L HN 0.373 nan 8.230 nan 0.000 0.446 61 T N 4.957 119.556 114.554 0.075 0.000 2.848 61 T HA 0.250 4.601 4.350 0.000 0.000 0.283 61 T C 0.681 175.371 174.700 -0.018 0.000 0.919 61 T CA -0.629 61.488 62.100 0.028 0.000 1.071 61 T CB -0.250 68.636 68.868 0.029 0.000 0.912 61 T HN 0.093 nan 8.240 nan 0.000 0.570 62 L N 3.040 124.224 121.223 -0.065 0.000 2.456 62 L HA 0.382 4.722 4.340 0.000 0.000 0.266 62 L C 0.544 177.209 176.870 -0.342 0.000 1.258 62 L CA 0.625 55.369 54.840 -0.159 0.000 0.823 62 L CB -0.039 41.918 42.059 -0.169 0.000 1.100 62 L HN 0.487 nan 8.230 nan 0.000 0.531 63 K N -0.994 119.132 120.400 -0.455 0.000 2.522 63 K HA 0.694 5.015 4.320 0.000 0.000 0.275 63 K C -1.946 174.294 176.600 -0.599 0.000 1.006 63 K CA -0.565 55.388 56.287 -0.557 0.000 0.890 63 K CB 1.765 34.178 32.500 -0.144 0.000 1.475 63 K HN 0.343 nan 8.250 nan 0.000 0.441 64 Y N -0.132 120.241 120.300 0.121 0.000 2.558 64 Y HA 0.497 5.047 4.550 0.000 0.000 0.333 64 Y C -0.794 175.236 175.900 0.218 0.000 1.125 64 Y CA -1.380 56.804 58.100 0.141 0.000 1.039 64 Y CB 0.258 38.775 38.460 0.095 0.000 1.331 64 Y HN 0.466 nan 8.280 nan 0.000 0.456 65 F N 1.432 121.498 119.950 0.194 0.000 2.773 65 F HA 0.299 4.826 4.527 0.000 0.000 0.189 65 F C 1.802 177.651 175.800 0.082 0.000 1.212 65 F CA 0.123 58.190 58.000 0.112 0.000 0.950 65 F CB -0.094 38.947 39.000 0.068 0.000 2.157 65 F HN 0.564 nan 8.300 nan 0.000 0.590 66 Q N 0.522 120.223 119.800 -0.164 0.000 1.706 66 Q HA -0.157 4.183 4.340 0.000 0.000 0.379 66 Q C 1.468 177.432 176.000 -0.060 0.000 1.032 66 Q CA 2.056 57.740 55.803 -0.198 0.000 0.883 66 Q CB -1.503 27.203 28.738 -0.053 0.000 0.968 66 Q HN 0.760 nan 8.270 nan 0.000 0.403 67 G N -0.438 108.371 108.800 0.015 0.000 3.839 67 G HA2 0.312 4.272 3.960 0.000 0.000 0.286 67 G HA3 0.312 4.272 3.960 0.000 0.000 0.286 67 G C -0.019 174.913 174.900 0.054 0.000 1.005 67 G CA -0.155 44.951 45.100 0.010 0.000 0.824 67 G HN 0.062 nan 8.290 nan 0.000 0.489 68 K N -0.061 120.408 120.400 0.115 0.000 2.409 68 K HA 0.813 5.133 4.320 0.000 0.000 0.252 68 K C -0.108 176.625 176.600 0.223 0.000 1.036 68 K CA -0.466 55.907 56.287 0.142 0.000 0.871 68 K CB 1.727 34.303 32.500 0.127 0.000 1.374 68 K HN 0.058 nan 8.250 nan 0.000 0.459 69 A N 0.621 123.567 122.820 0.210 0.000 2.272 69 A HA 0.375 4.695 4.320 0.000 0.000 0.275 69 A C 0.615 178.303 177.584 0.174 0.000 1.096 69 A CA -0.318 51.858 52.037 0.231 0.000 0.822 69 A CB 0.369 19.474 19.000 0.175 0.000 1.088 69 A HN 0.409 nan 8.150 nan 0.000 0.495 70 V N 0.139 120.132 119.914 0.132 0.000 2.300 70 V HA -0.074 4.046 4.120 0.000 0.000 0.233 70 V C 1.141 177.341 176.094 0.178 0.000 1.052 70 V CA 1.327 63.701 62.300 0.123 0.000 1.026 70 V CB -0.607 31.269 31.823 0.089 0.000 0.661 70 V HN 0.575 nan 8.190 nan 0.000 0.470 71 V N 1.974 122.003 119.914 0.193 0.000 2.070 71 V HA 0.100 4.220 4.120 0.000 0.000 0.239 71 V C 0.649 176.776 176.094 0.055 0.000 1.472 71 V CA 0.461 62.844 62.300 0.139 0.000 1.453 71 V CB -0.908 30.910 31.823 -0.009 0.000 1.503 71 V HN 0.434 nan 8.190 nan 0.000 0.501 72 E N 2.208 122.459 120.200 0.084 0.000 2.698 72 E HA 0.330 4.680 4.350 0.000 0.000 0.242 72 E C 0.216 176.843 176.600 0.044 0.000 1.243 72 E CA -0.017 56.419 56.400 0.059 0.000 1.483 72 E CB 0.777 30.523 29.700 0.077 0.000 1.495 72 E HN 0.556 nan 8.360 nan 0.000 0.440 73 S N 1.227 116.938 115.700 0.018 0.000 3.255 73 S HA 0.150 4.620 4.470 0.000 0.000 0.125 73 S C -0.913 173.682 174.600 -0.008 0.000 0.855 73 S CA -0.501 57.709 58.200 0.017 0.000 0.833 73 S CB -0.478 62.749 63.200 0.043 0.000 1.449 73 S HN 0.438 nan 8.310 nan 0.000 0.640 74 I N 1.689 122.238 120.570 -0.035 0.000 2.493 74 I HA 0.752 4.922 4.170 0.000 0.000 0.298 74 I C -1.172 174.921 176.117 -0.040 0.000 0.998 74 I CA -0.173 61.093 61.300 -0.056 0.000 1.137 74 I CB 1.480 39.415 38.000 -0.108 0.000 1.310 74 I HN 0.351 nan 8.210 nan 0.000 0.445 75 Q N 5.725 125.503 119.800 -0.037 0.000 2.426 75 Q HA 0.355 4.695 4.340 0.000 0.000 0.278 75 Q C -1.264 174.681 176.000 -0.091 0.000 1.007 75 Q CA -0.739 55.020 55.803 -0.072 0.000 0.850 75 Q CB 2.681 31.357 28.738 -0.104 0.000 1.427 75 Q HN 0.663 nan 8.270 nan 0.000 0.391 76 R N 0.682 121.122 120.500 -0.101 0.000 2.649 76 R HA 0.544 4.884 4.340 0.000 0.000 0.270 76 R C -0.100 176.107 176.300 -0.155 0.000 1.105 76 R CA 0.180 56.221 56.100 -0.099 0.000 1.193 76 R CB 0.855 31.107 30.300 -0.080 0.000 1.120 76 R HN 0.517 nan 8.270 nan 0.000 0.561 77 V N -0.675 119.159 119.914 -0.134 0.000 4.138 77 V HA 0.005 4.125 4.120 0.000 0.000 0.171 77 V C 0.715 176.737 176.094 -0.119 0.000 1.315 77 V CA 0.357 62.558 62.300 -0.165 0.000 1.238 77 V CB -0.078 31.634 31.823 -0.184 0.000 1.358 77 V HN 0.786 nan 8.190 nan 0.000 0.587 78 S N 3.227 118.858 115.700 -0.114 0.000 3.593 78 S HA 0.073 4.543 4.470 0.000 0.000 0.224 78 S C 0.754 175.297 174.600 -0.096 0.000 1.333 78 S CA -0.350 57.769 58.200 -0.135 0.000 1.164 78 S CB -1.049 62.023 63.200 -0.213 0.000 1.281 78 S HN 0.471 nan 8.310 nan 0.000 0.457 79 R N 1.437 121.893 120.500 -0.074 0.000 2.774 79 R HA 0.366 4.706 4.340 0.000 0.000 0.269 79 R C -2.524 173.757 176.300 -0.032 0.000 1.068 79 R CA -1.469 54.599 56.100 -0.052 0.000 1.180 79 R CB -0.699 29.570 30.300 -0.051 0.000 1.077 79 R HN 0.166 nan 8.270 nan 0.000 0.513 80 P HA -0.026 nan 4.420 nan 0.000 0.268 80 P C 0.232 177.533 177.300 0.001 0.000 1.208 80 P CA 0.829 63.927 63.100 -0.003 0.000 0.777 80 P CB 0.439 32.137 31.700 -0.004 0.000 0.875 81 G N 1.594 110.402 108.800 0.013 0.000 2.283 81 G HA2 -0.215 3.745 3.960 0.000 0.000 0.280 81 G HA3 -0.215 3.745 3.960 0.000 0.000 0.280 81 G C 0.246 175.152 174.900 0.011 0.000 1.029 81 G CA 0.388 45.496 45.100 0.012 0.000 0.840 81 G HN 0.678 nan 8.290 nan 0.000 0.505 82 L N -1.693 119.540 121.223 0.017 0.000 4.992 82 L HA 0.156 4.496 4.340 0.000 0.000 0.504 82 L C 0.492 177.369 176.870 0.012 0.000 0.905 82 L CA -0.271 54.575 54.840 0.010 0.000 1.961 82 L CB -0.411 41.641 42.059 -0.012 0.000 1.665 82 L HN 0.195 nan 8.230 nan 0.000 0.586 83 R N 1.418 121.938 120.500 0.034 0.000 2.505 83 R HA 0.116 4.456 4.340 0.000 0.000 0.274 83 R C -0.364 175.933 176.300 -0.004 0.000 0.955 83 R CA 0.583 56.685 56.100 0.004 0.000 1.109 83 R CB -0.173 30.224 30.300 0.161 0.000 0.890 83 R HN 0.173 nan 8.270 nan 0.000 0.415 84 I N 3.761 124.199 120.570 -0.220 0.000 2.493 84 I HA 0.340 4.510 4.170 0.000 0.000 0.298 84 I C -0.596 175.275 176.117 -0.411 0.000 0.998 84 I CA -0.532 60.679 61.300 -0.147 0.000 1.137 84 I CB 1.202 39.148 38.000 -0.091 0.000 1.310 84 I HN 0.322 nan 8.210 nan 0.000 0.445 85 Y N 3.922 124.229 120.300 0.012 0.000 2.457 85 Y HA 0.685 5.235 4.550 0.000 0.000 0.343 85 Y C -0.459 175.449 175.900 0.014 0.000 0.994 85 Y CA -1.000 57.108 58.100 0.013 0.000 1.031 85 Y CB 2.063 40.528 38.460 0.007 0.000 1.246 85 Y HN 0.360 nan 8.280 nan 0.000 0.449 86 K N 2.335 122.820 120.400 0.142 0.000 2.508 86 K HA 0.612 4.932 4.320 0.000 0.000 0.260 86 K C -0.893 175.751 176.600 0.072 0.000 0.949 86 K CA -1.221 55.120 56.287 0.089 0.000 0.834 86 K CB 3.026 35.560 32.500 0.057 0.000 1.365 86 K HN 0.590 nan 8.250 nan 0.000 0.437 87 R N 1.175 121.707 120.500 0.053 0.000 2.580 87 R HA 0.107 4.447 4.340 0.000 0.000 0.267 87 R C 1.430 177.747 176.300 0.028 0.000 1.125 87 R CA -0.438 55.685 56.100 0.039 0.000 1.188 87 R CB 0.353 30.671 30.300 0.030 0.000 1.155 87 R HN 0.688 nan 8.270 nan 0.000 0.586 88 K N 0.155 120.568 120.400 0.022 0.000 2.074 88 K HA -0.195 4.125 4.320 0.000 0.000 0.209 88 K C 0.282 176.889 176.600 0.011 0.000 1.048 88 K CA 2.179 58.474 56.287 0.014 0.000 0.926 88 K CB -0.156 32.351 32.500 0.011 0.000 0.713 88 K HN 0.433 nan 8.250 nan 0.000 0.444 89 D N 0.863 121.270 120.400 0.012 0.000 2.338 89 D HA 0.000 4.640 4.640 0.000 0.000 0.239 89 D C 0.449 176.757 176.300 0.013 0.000 1.095 89 D CA 0.610 54.616 54.000 0.010 0.000 0.888 89 D CB 0.408 41.214 40.800 0.010 0.000 0.899 89 D HN 0.484 nan 8.370 nan 0.000 0.525 90 E N -0.759 119.451 120.200 0.016 0.000 2.603 90 E HA 0.163 4.513 4.350 0.000 0.000 0.224 90 E C 0.187 176.798 176.600 0.018 0.000 0.896 90 E CA -0.264 56.148 56.400 0.020 0.000 1.224 90 E CB 0.802 30.519 29.700 0.029 0.000 1.206 90 E HN 0.137 nan 8.360 nan 0.000 0.576 91 L N 4.229 125.459 121.223 0.012 0.000 2.613 91 L HA -0.042 4.298 4.340 0.000 0.000 0.304 91 L C -1.665 175.198 176.870 -0.010 0.000 1.266 91 L CA -0.665 54.176 54.840 0.002 0.000 0.868 91 L CB -0.297 41.760 42.059 -0.004 0.000 1.111 91 L HN 0.006 nan 8.230 nan 0.000 0.515 92 P HA 0.093 nan 4.420 nan 0.000 0.275 92 P C -1.115 176.128 177.300 -0.096 0.000 1.270 92 P CA -0.233 62.827 63.100 -0.066 0.000 0.791 92 P CB 0.592 32.224 31.700 -0.114 0.000 1.089 93 K N -0.825 119.489 120.400 -0.144 0.000 3.335 93 K HA 0.176 4.496 4.320 0.000 0.000 0.179 93 K C -0.738 175.763 176.600 -0.164 0.000 1.179 93 K CA -0.595 55.618 56.287 -0.122 0.000 0.763 93 K CB -0.965 31.497 32.500 -0.064 0.000 1.022 93 K HN 0.070 nan 8.250 nan 0.000 0.560 94 V N 2.648 122.388 119.914 -0.290 0.000 2.839 94 V HA -0.208 3.912 4.120 0.000 0.000 0.296 94 V C 1.525 177.546 176.094 -0.122 0.000 1.239 94 V CA 0.904 63.014 62.300 -0.316 0.000 1.349 94 V CB -0.507 31.121 31.823 -0.325 0.000 0.852 94 V HN 0.896 nan 8.190 nan 0.000 0.504 95 M N 4.536 124.101 119.600 -0.058 0.000 2.983 95 M HA -0.305 4.176 4.480 0.000 0.000 0.168 95 M C 0.838 177.129 176.300 -0.015 0.000 1.270 95 M CA 0.895 56.191 55.300 -0.006 0.000 0.758 95 M CB -1.027 31.582 32.600 0.015 0.000 1.227 95 M HN 1.802 nan 8.290 nan 0.000 0.722 96 A N 1.896 124.706 122.820 -0.018 0.000 2.511 96 A HA -0.034 4.286 4.320 0.000 0.000 0.297 96 A C 1.710 179.280 177.584 -0.023 0.000 1.476 96 A CA 1.672 53.699 52.037 -0.016 0.000 0.757 96 A CB -2.208 16.789 19.000 -0.006 0.000 1.072 96 A HN 2.449 nan 8.150 nan 0.000 0.413 97 G N -2.335 106.443 108.800 -0.037 0.000 2.322 97 G HA2 -0.376 3.584 3.960 0.000 0.000 0.264 97 G HA3 -0.376 3.584 3.960 0.000 0.000 0.264 97 G C 0.872 175.756 174.900 -0.027 0.000 0.992 97 G CA 1.102 46.181 45.100 -0.035 0.000 0.624 97 G HN 1.395 nan 8.290 nan 0.000 0.543 98 L N 1.156 122.368 121.223 -0.019 0.000 2.275 98 L HA 0.353 4.693 4.340 0.000 0.000 0.215 98 L C 2.148 179.022 176.870 0.007 0.000 1.119 98 L CA 1.640 56.474 54.840 -0.010 0.000 0.790 98 L CB -0.485 41.572 42.059 -0.004 0.000 0.919 98 L HN 0.511 nan 8.230 nan 0.000 0.443 99 G N -0.675 108.127 108.800 0.003 0.000 2.753 99 G HA2 0.710 4.670 3.960 0.000 0.000 0.285 99 G HA3 0.710 4.670 3.960 0.000 0.000 0.285 99 G C -0.931 173.974 174.900 0.008 0.000 1.344 99 G CA -0.448 44.673 45.100 0.035 0.000 1.050 99 G HN 0.100 nan 8.290 nan 0.000 0.532 100 I N -3.660 116.923 120.570 0.021 0.000 2.769 100 I HA 0.832 5.002 4.170 0.000 0.000 0.298 100 I C -0.493 175.566 176.117 -0.097 0.000 1.128 100 I CA -1.418 59.875 61.300 -0.011 0.000 1.031 100 I CB 2.639 40.701 38.000 0.103 0.000 1.235 100 I HN 0.651 nan 8.210 nan 0.000 0.423 101 A N 4.888 127.634 122.820 -0.124 0.000 2.375 101 A HA 0.678 4.998 4.320 0.000 0.000 0.291 101 A C -0.486 177.066 177.584 -0.054 0.000 1.160 101 A CA -0.682 51.278 52.037 -0.129 0.000 0.747 101 A CB 0.989 19.824 19.000 -0.276 0.000 1.170 101 A HN 0.614 nan 8.150 nan 0.000 0.458 102 V N 2.438 122.335 119.914 -0.028 0.000 2.557 102 V HA 0.144 4.264 4.120 0.000 0.000 0.301 102 V C 0.196 176.279 176.094 -0.019 0.000 1.026 102 V CA 0.351 62.639 62.300 -0.021 0.000 1.137 102 V CB 0.603 32.409 31.823 -0.028 0.000 0.917 102 V HN 0.556 nan 8.190 nan 0.000 0.484 103 V N 4.254 124.158 119.914 -0.017 0.000 2.443 103 V HA 0.276 4.396 4.120 0.000 0.000 0.293 103 V C 0.283 176.372 176.094 -0.009 0.000 1.021 103 V CA -0.330 61.960 62.300 -0.016 0.000 0.848 103 V CB 1.929 33.744 31.823 -0.013 0.000 0.998 103 V HN 0.883 nan 8.190 nan 0.000 0.424 104 S N 4.425 120.118 115.700 -0.011 0.000 3.530 104 S HA 0.209 4.679 4.470 0.000 0.000 0.279 104 S C 0.690 175.303 174.600 0.021 0.000 1.280 104 S CA -0.181 58.020 58.200 0.002 0.000 0.946 104 S CB -0.408 62.792 63.200 -0.000 0.000 1.501 104 S HN 1.019 nan 8.310 nan 0.000 0.498 105 T N 1.573 116.139 114.554 0.020 0.000 2.754 105 T HA 0.248 4.598 4.350 0.000 0.000 0.286 105 T C 1.424 176.142 174.700 0.030 0.000 0.997 105 T CA -0.204 61.914 62.100 0.029 0.000 0.982 105 T CB 0.909 69.790 68.868 0.021 0.000 1.027 105 T HN 0.346 nan 8.240 nan 0.000 0.529 106 S N -0.432 115.287 115.700 0.031 0.000 2.419 106 S HA -0.059 4.411 4.470 0.000 0.000 0.233 106 S C 1.231 175.843 174.600 0.020 0.000 1.016 106 S CA 1.001 59.217 58.200 0.027 0.000 0.974 106 S CB -0.582 62.632 63.200 0.023 0.000 0.786 106 S HN 0.718 nan 8.310 nan 0.000 0.492 107 K N 1.047 121.457 120.400 0.018 0.000 2.765 107 K HA 0.397 4.717 4.320 0.000 0.000 0.246 107 K C 0.231 176.840 176.600 0.015 0.000 1.254 107 K CA 0.290 56.586 56.287 0.015 0.000 1.219 107 K CB -0.547 31.961 32.500 0.013 0.000 1.747 107 K HN 0.367 nan 8.250 nan 0.000 0.372 108 G N 0.268 109.077 108.800 0.015 0.000 2.819 108 G HA2 -0.242 3.718 3.960 0.000 0.000 0.682 108 G HA3 -0.242 3.718 3.960 0.000 0.000 0.682 108 G C -0.557 174.351 174.900 0.012 0.000 1.481 108 G CA -0.588 44.520 45.100 0.014 0.000 0.904 108 G HN 0.221 nan 8.290 nan 0.000 0.563 109 V N 1.400 121.320 119.914 0.009 0.000 2.546 109 V HA 0.737 4.857 4.120 0.000 0.000 0.284 109 V C 0.757 176.855 176.094 0.007 0.000 1.050 109 V CA 1.083 63.385 62.300 0.004 0.000 0.981 109 V CB 0.874 32.694 31.823 -0.005 0.000 0.990 109 V HN 1.143 nan 8.190 nan 0.000 0.474 110 M N 1.717 121.321 119.600 0.006 0.000 2.682 110 M HA 0.488 4.968 4.480 0.000 0.000 0.272 110 M C -0.308 175.996 176.300 0.007 0.000 1.232 110 M CA -0.506 54.800 55.300 0.010 0.000 0.849 110 M CB 1.570 34.177 32.600 0.012 0.000 1.695 110 M HN 0.400 nan 8.290 nan 0.000 0.481 111 T N -0.386 114.176 114.554 0.013 0.000 2.788 111 T HA 0.000 4.350 4.350 0.000 0.000 0.333 111 T C 0.853 175.551 174.700 -0.004 0.000 1.090 111 T CA 1.091 63.197 62.100 0.011 0.000 1.094 111 T CB 0.366 69.250 68.868 0.026 0.000 0.999 111 T HN 0.930 nan 8.240 nan 0.000 0.549 112 D N 1.311 121.701 120.400 -0.018 0.000 2.149 112 D HA -0.160 4.480 4.640 0.000 0.000 0.194 112 D C 2.199 178.487 176.300 -0.020 0.000 1.001 112 D CA 1.760 55.742 54.000 -0.031 0.000 0.849 112 D CB -0.146 40.620 40.800 -0.057 0.000 0.939 112 D HN 0.568 nan 8.370 nan 0.000 0.449 113 R N -0.209 120.283 120.500 -0.013 0.000 2.088 113 R HA -0.135 4.205 4.340 0.000 0.000 0.232 113 R C 2.339 178.636 176.300 -0.005 0.000 1.136 113 R CA 1.615 57.709 56.100 -0.010 0.000 0.926 113 R CB -0.685 29.611 30.300 -0.007 0.000 0.837 113 R HN 0.247 nan 8.270 nan 0.000 0.429 114 A N 0.517 123.336 122.820 -0.001 0.000 2.148 114 A HA -0.199 4.121 4.320 0.000 0.000 0.222 114 A C 2.178 179.763 177.584 0.002 0.000 1.161 114 A CA 1.827 53.866 52.037 0.002 0.000 0.662 114 A CB -0.582 18.421 19.000 0.006 0.000 0.799 114 A HN 0.592 nan 8.150 nan 0.000 0.466 115 A N -0.116 122.703 122.820 -0.001 0.000 1.841 115 A HA -0.110 4.210 4.320 0.000 0.000 0.214 115 A C 2.208 179.793 177.584 0.001 0.000 1.195 115 A CA 1.771 53.808 52.037 0.000 0.000 0.611 115 A CB -0.405 18.592 19.000 -0.004 0.000 0.835 115 A HN 0.447 nan 8.150 nan 0.000 0.443 116 R N -0.654 119.844 120.500 -0.003 0.000 2.073 116 R HA -0.057 4.283 4.340 0.000 0.000 0.229 116 R C 2.470 178.770 176.300 -0.001 0.000 1.120 116 R CA 1.297 57.396 56.100 -0.002 0.000 0.967 116 R CB -0.468 29.829 30.300 -0.005 0.000 0.862 116 R HN 0.703 nan 8.270 nan 0.000 0.436 117 Q N 0.044 119.843 119.800 -0.002 0.000 2.152 117 Q HA -0.140 4.200 4.340 0.000 0.000 0.206 117 Q C 1.463 177.464 176.000 0.001 0.000 0.985 117 Q CA 2.022 57.825 55.803 -0.001 0.000 0.863 117 Q CB -0.007 28.731 28.738 -0.001 0.000 0.904 117 Q HN 0.393 nan 8.270 nan 0.000 0.422 118 A N -0.602 122.219 122.820 0.003 0.000 2.195 118 A HA 0.315 4.635 4.320 0.000 0.000 0.210 118 A C 1.008 178.595 177.584 0.005 0.000 1.165 118 A CA 0.840 52.879 52.037 0.005 0.000 0.806 118 A CB -0.045 18.959 19.000 0.006 0.000 0.847 118 A HN 0.465 nan 8.150 nan 0.000 0.482 119 G N 0.066 108.869 108.800 0.005 0.000 2.438 119 G HA2 0.195 4.155 3.960 0.000 0.000 0.272 119 G HA3 0.195 4.155 3.960 0.000 0.000 0.272 119 G C -0.541 174.364 174.900 0.009 0.000 0.991 119 G CA 0.443 45.546 45.100 0.006 0.000 1.348 119 G HN 1.761 nan 8.290 nan 0.000 0.483 120 L N -2.133 119.096 121.223 0.011 0.000 3.055 120 L HA 0.901 5.241 4.340 0.000 0.000 0.260 120 L C 0.271 177.153 176.870 0.020 0.000 0.986 120 L CA -0.649 54.200 54.840 0.016 0.000 1.009 120 L CB 0.042 42.111 42.059 0.016 0.000 1.508 120 L HN 1.292 nan 8.230 nan 0.000 0.407 121 G N -1.779 107.039 108.800 0.030 0.000 2.521 121 G HA2 0.930 4.890 3.960 0.000 0.000 0.323 121 G HA3 0.930 4.890 3.960 0.000 0.000 0.323 121 G C -0.508 174.423 174.900 0.051 0.000 1.211 121 G CA -0.477 44.648 45.100 0.040 0.000 0.979 121 G HN 1.401 nan 8.290 nan 0.000 0.490 122 G N -1.420 107.415 108.800 0.059 0.000 2.523 122 G HA2 0.431 4.391 3.960 0.000 0.000 0.291 122 G HA3 0.431 4.391 3.960 0.000 0.000 0.291 122 G C -1.109 173.810 174.900 0.032 0.000 1.450 122 G CA -0.734 44.405 45.100 0.065 0.000 0.790 122 G HN 0.661 nan 8.290 nan 0.000 0.496 123 E N 0.917 121.120 120.200 0.005 0.000 2.168 123 E HA 0.129 4.479 4.350 0.000 0.000 0.254 123 E C 0.593 177.098 176.600 -0.157 0.000 1.228 123 E CA -0.295 55.985 56.400 -0.200 0.000 0.956 123 E CB -0.266 29.335 29.700 -0.165 0.000 1.031 123 E HN 0.315 nan 8.360 nan 0.000 0.441 124 I N 5.161 125.640 120.570 -0.152 0.000 2.880 124 I HA -0.172 3.998 4.170 0.000 0.000 0.296 124 I C 1.171 177.247 176.117 -0.067 0.000 1.220 124 I CA 0.436 61.697 61.300 -0.064 0.000 1.435 124 I CB 0.236 38.229 38.000 -0.011 0.000 1.339 124 I HN 0.625 nan 8.210 nan 0.000 0.583 125 I N 3.825 124.388 120.570 -0.011 0.000 5.247 125 I HA 0.138 4.308 4.170 0.000 0.000 0.240 125 I C 0.601 176.738 176.117 0.032 0.000 0.809 125 I CA -0.050 61.239 61.300 -0.018 0.000 2.363 125 I CB 0.286 38.268 38.000 -0.030 0.000 1.461 125 I HN 0.694 nan 8.210 nan 0.000 0.496 126 C N -0.922 118.409 119.300 0.052 0.000 2.380 126 C HA 0.510 4.971 4.460 0.000 0.000 0.393 126 C C -0.440 174.734 174.990 0.307 0.000 1.284 126 C CA -0.675 58.401 59.018 0.097 0.000 2.033 126 C CB 0.673 28.410 27.740 -0.005 0.000 2.165 126 C HN 0.464 nan 8.230 nan 0.000 0.540 127 Y N 0.921 121.169 120.300 -0.087 0.000 2.635 127 Y HA 0.425 4.974 4.550 -0.000 0.000 0.373 127 Y C 0.453 176.290 175.900 -0.104 0.000 1.000 127 Y CA -1.104 56.952 58.100 -0.074 0.000 1.219 127 Y CB -0.197 38.232 38.460 -0.052 0.000 1.294 127 Y HN 0.546 nan 8.280 nan 0.000 0.612 128 V N 1.743 121.619 119.914 -0.063 0.000 2.720 128 V HA 0.429 4.549 4.120 0.000 0.000 0.307 128 V C 0.594 176.603 176.094 -0.141 0.000 1.071 128 V CA 0.528 62.667 62.300 -0.268 0.000 1.199 128 V CB -0.007 31.474 31.823 -0.570 0.000 0.900 128 V HN 0.630 nan 8.190 nan 0.000 0.494 129 A N 0.000 122.757 122.820 -0.105 0.000 2.254 129 A HA 0.000 4.320 4.320 0.000 0.000 0.244 129 A CA 0.000 52.111 52.037 0.124 0.000 0.836 129 A CB 0.000 19.048 19.000 0.080 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486