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 1dbf_1_C DATA FIRST_RESID 1 DATA SEQUENCE MMIRGIRGAT TVERDTEEEI LQKTKQLLEK IIEENHTKPE DVVQMLLSAT DATA SEQUENCE PDLHAVFPAK AVRELSGWQY VPVTCMQEMD VTGGLKKCIR VMMTVQTDVP DATA SEQUENCE QDQIRHVYLE KAVVLRPDLS LTKNTEL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 M N 3.572 123.173 119.600 0.002 0.000 2.232 2 M HA 0.484 4.963 4.480 -0.002 0.000 0.321 2 M C -1.318 174.987 176.300 0.008 0.000 1.101 2 M CA 0.219 55.523 55.300 0.006 0.000 1.181 2 M CB 0.424 33.029 32.600 0.009 0.000 1.432 2 M HN 0.492 nan 8.290 nan 0.000 0.457 3 I N 4.215 124.792 120.570 0.012 0.000 2.493 3 I HA 0.532 4.701 4.170 -0.002 0.000 0.298 3 I C -0.317 175.816 176.117 0.026 0.000 0.998 3 I CA -0.384 60.926 61.300 0.017 0.000 1.137 3 I CB 1.383 39.392 38.000 0.014 0.000 1.310 3 I HN 0.681 nan 8.210 nan 0.000 0.445 4 R N 2.593 123.113 120.500 0.034 0.000 2.651 4 R HA 0.558 4.897 4.340 -0.002 0.000 0.278 4 R C -0.290 176.049 176.300 0.065 0.000 1.010 4 R CA -0.837 55.293 56.100 0.050 0.000 0.896 4 R CB 2.616 32.946 30.300 0.051 0.000 1.211 4 R HN 0.839 nan 8.270 nan 0.000 0.456 5 G N 2.542 111.393 108.800 0.086 0.000 2.420 5 G HA2 0.469 4.427 3.960 -0.002 0.000 0.284 5 G HA3 0.469 4.427 3.960 -0.002 0.000 0.284 5 G C -0.199 174.804 174.900 0.172 0.000 1.177 5 G CA -0.387 44.776 45.100 0.104 0.000 0.841 5 G HN 0.280 nan 8.290 nan 0.000 0.527 6 I N 1.392 122.051 120.570 0.148 0.000 2.433 6 I HA 0.498 4.667 4.170 -0.002 0.000 0.292 6 I C -0.131 176.102 176.117 0.193 0.000 1.001 6 I CA -1.338 60.074 61.300 0.187 0.000 1.119 6 I CB 1.535 39.562 38.000 0.045 0.000 1.289 6 I HN 0.249 nan 8.210 nan 0.000 0.438 7 R N 3.073 123.783 120.500 0.350 0.000 2.540 7 R HA 0.842 5.181 4.340 -0.002 0.000 0.287 7 R C 0.031 176.273 176.300 -0.098 0.000 0.980 7 R CA -0.555 55.602 56.100 0.096 0.000 0.966 7 R CB 2.138 32.448 30.300 0.018 0.000 1.106 7 R HN 0.956 nan 8.270 nan 0.000 0.480 8 G N -0.540 108.176 108.800 -0.140 0.000 2.690 8 G HA2 0.743 4.702 3.960 -0.002 0.000 0.291 8 G HA3 0.743 4.702 3.960 -0.002 0.000 0.291 8 G C -1.765 173.082 174.900 -0.088 0.000 1.403 8 G CA -0.248 44.686 45.100 -0.276 0.000 0.864 8 G HN 0.657 nan 8.290 nan 0.000 0.480 9 A N -0.633 122.165 122.820 -0.035 0.000 2.612 9 A HA 0.943 5.262 4.320 -0.002 0.000 0.293 9 A C -0.604 177.027 177.584 0.078 0.000 1.075 9 A CA -0.010 52.087 52.037 0.101 0.000 0.680 9 A CB 1.835 20.981 19.000 0.244 0.000 1.279 9 A HN 1.603 nan 8.150 nan 0.000 0.411 10 T N -0.541 114.043 114.554 0.050 0.000 2.739 10 T HA 0.819 5.168 4.350 -0.002 0.000 0.303 10 T C -0.809 173.903 174.700 0.020 0.000 1.389 10 T CA 0.438 62.557 62.100 0.031 0.000 1.001 10 T CB 1.658 70.528 68.868 0.004 0.000 1.436 10 T HN 1.992 nan 8.240 nan 0.000 0.500 11 T N -0.903 113.657 114.554 0.010 0.000 2.901 11 T HA 0.802 5.150 4.350 -0.002 0.000 0.293 11 T C -0.391 174.304 174.700 -0.009 0.000 1.084 11 T CA -0.494 61.606 62.100 -0.000 0.000 1.008 11 T CB 1.100 69.969 68.868 0.002 0.000 1.170 11 T HN 1.079 nan 8.240 nan 0.000 0.509 12 V N -0.543 119.362 119.914 -0.015 0.000 2.919 12 V HA 0.655 4.773 4.120 -0.002 0.000 0.316 12 V C 0.653 176.738 176.094 -0.015 0.000 1.077 12 V CA -0.917 61.373 62.300 -0.017 0.000 0.977 12 V CB 1.848 33.657 31.823 -0.023 0.000 1.039 12 V HN 0.926 nan 8.190 nan 0.000 0.441 13 E N 1.341 121.533 120.200 -0.013 0.000 2.230 13 E HA 0.106 4.455 4.350 -0.002 0.000 0.192 13 E C 0.263 176.857 176.600 -0.011 0.000 0.987 13 E CA 0.752 57.146 56.400 -0.011 0.000 0.841 13 E CB 0.259 29.953 29.700 -0.009 0.000 0.783 13 E HN 0.709 nan 8.360 nan 0.000 0.481 14 R N 0.752 121.244 120.500 -0.013 0.000 2.686 14 R HA 0.217 4.555 4.340 -0.002 0.000 0.283 14 R C -0.878 175.411 176.300 -0.018 0.000 0.978 14 R CA -0.678 55.415 56.100 -0.012 0.000 0.897 14 R CB 1.158 31.452 30.300 -0.010 0.000 1.192 14 R HN -0.197 nan 8.270 nan 0.000 0.457 15 D N 2.345 122.735 120.400 -0.016 0.000 2.600 15 D HA 0.013 4.651 4.640 -0.002 0.000 0.226 15 D C -0.579 175.711 176.300 -0.016 0.000 1.119 15 D CA 0.217 54.203 54.000 -0.023 0.000 1.051 15 D CB 0.093 40.885 40.800 -0.013 0.000 1.106 15 D HN 0.529 nan 8.370 nan 0.000 0.491 16 T N -1.781 112.761 114.554 -0.020 0.000 2.924 16 T HA 0.294 4.643 4.350 -0.002 0.000 0.291 16 T C 1.077 175.764 174.700 -0.022 0.000 1.045 16 T CA -0.902 61.189 62.100 -0.016 0.000 1.015 16 T CB 1.833 70.693 68.868 -0.012 0.000 1.103 16 T HN 0.176 nan 8.240 nan 0.000 0.496 17 E N 0.510 120.698 120.200 -0.019 0.000 2.085 17 E HA -0.248 4.101 4.350 -0.002 0.000 0.194 17 E C 1.762 178.353 176.600 -0.015 0.000 0.994 17 E CA 1.635 58.024 56.400 -0.018 0.000 0.801 17 E CB -0.009 29.685 29.700 -0.011 0.000 0.743 17 E HN 0.859 nan 8.360 nan 0.000 0.453 18 E N 0.166 120.358 120.200 -0.013 0.000 2.051 18 E HA -0.217 4.132 4.350 -0.002 0.000 0.192 18 E C 1.938 178.528 176.600 -0.017 0.000 0.991 18 E CA 1.434 57.826 56.400 -0.013 0.000 0.799 18 E CB 0.090 29.784 29.700 -0.011 0.000 0.748 18 E HN 0.331 nan 8.360 nan 0.000 0.449 19 E N 0.064 120.253 120.200 -0.018 0.000 2.107 19 E HA -0.137 4.212 4.350 -0.002 0.000 0.191 19 E C 2.237 178.823 176.600 -0.023 0.000 0.982 19 E CA 0.822 57.211 56.400 -0.019 0.000 0.809 19 E CB -0.015 29.674 29.700 -0.018 0.000 0.756 19 E HN 0.386 nan 8.360 nan 0.000 0.459 20 I N 1.195 121.749 120.570 -0.025 0.000 2.226 20 I HA -0.286 3.883 4.170 -0.002 0.000 0.245 20 I C 2.342 178.444 176.117 -0.025 0.000 1.100 20 I CA 1.059 62.343 61.300 -0.028 0.000 1.374 20 I CB -0.190 37.788 38.000 -0.036 0.000 1.057 20 I HN 0.100 nan 8.210 nan 0.000 0.413 21 L N -0.041 121.169 121.223 -0.022 0.000 2.056 21 L HA -0.214 4.125 4.340 -0.002 0.000 0.207 21 L C 2.694 179.545 176.870 -0.032 0.000 1.078 21 L CA 1.270 56.097 54.840 -0.023 0.000 0.749 21 L CB -0.720 41.329 42.059 -0.017 0.000 0.901 21 L HN 0.356 nan 8.230 nan 0.000 0.433 22 Q N 0.442 120.225 119.800 -0.028 0.000 2.061 22 Q HA -0.229 4.110 4.340 -0.002 0.000 0.204 22 Q C 2.076 178.054 176.000 -0.037 0.000 0.984 22 Q CA 1.547 57.331 55.803 -0.032 0.000 0.846 22 Q CB 0.192 28.915 28.738 -0.026 0.000 0.902 22 Q HN 0.266 nan 8.270 nan 0.000 0.421 23 K N -0.284 120.096 120.400 -0.032 0.000 2.167 23 K HA 0.004 4.323 4.320 -0.002 0.000 0.203 23 K C 2.089 178.664 176.600 -0.041 0.000 1.052 23 K CA 1.320 57.587 56.287 -0.033 0.000 0.956 23 K CB -0.476 32.010 32.500 -0.024 0.000 0.735 23 K HN 0.248 nan 8.250 nan 0.000 0.451 24 T N 1.576 116.105 114.554 -0.042 0.000 2.777 24 T HA -0.122 4.227 4.350 -0.002 0.000 0.266 24 T C 1.910 176.562 174.700 -0.080 0.000 1.040 24 T CA 1.424 63.493 62.100 -0.051 0.000 1.141 24 T CB 0.013 68.857 68.868 -0.039 0.000 0.868 24 T HN 0.285 nan 8.240 nan 0.000 0.444 25 K N 0.942 121.294 120.400 -0.081 0.000 2.057 25 K HA -0.152 4.167 4.320 -0.002 0.000 0.207 25 K C 2.382 178.913 176.600 -0.116 0.000 1.049 25 K CA 1.338 57.557 56.287 -0.112 0.000 0.931 25 K CB -0.088 32.356 32.500 -0.093 0.000 0.714 25 K HN 0.355 nan 8.250 nan 0.000 0.440 26 Q N 0.390 120.139 119.800 -0.084 0.000 2.096 26 Q HA -0.187 4.152 4.340 -0.002 0.000 0.204 26 Q C 2.146 178.095 176.000 -0.086 0.000 0.982 26 Q CA 1.525 57.282 55.803 -0.077 0.000 0.850 26 Q CB -0.151 28.555 28.738 -0.054 0.000 0.901 26 Q HN 0.275 nan 8.270 nan 0.000 0.422 27 L N 0.337 121.510 121.223 -0.084 0.000 2.027 27 L HA -0.149 4.190 4.340 -0.002 0.000 0.206 27 L C 2.038 178.836 176.870 -0.121 0.000 1.074 27 L CA 1.410 56.197 54.840 -0.088 0.000 0.745 27 L CB -0.718 41.298 42.059 -0.071 0.000 0.898 27 L HN 0.220 nan 8.230 nan 0.000 0.433 28 L N 0.045 121.176 121.223 -0.153 0.000 2.012 28 L HA -0.238 4.101 4.340 -0.002 0.000 0.210 28 L C 2.435 179.159 176.870 -0.242 0.000 1.073 28 L CA 1.970 56.671 54.840 -0.231 0.000 0.748 28 L CB -0.888 40.978 42.059 -0.322 0.000 0.891 28 L HN 0.452 nan 8.230 nan 0.000 0.431 29 E N -0.872 119.203 120.200 -0.209 0.000 2.110 29 E HA -0.282 4.067 4.350 -0.002 0.000 0.193 29 E C 2.106 178.628 176.600 -0.130 0.000 0.988 29 E CA 1.242 57.536 56.400 -0.176 0.000 0.804 29 E CB -0.087 29.530 29.700 -0.138 0.000 0.745 29 E HN 0.271 nan 8.360 nan 0.000 0.458 30 K N 1.312 121.645 120.400 -0.113 0.000 2.057 30 K HA -0.071 4.248 4.320 -0.002 0.000 0.206 30 K C 1.794 178.336 176.600 -0.098 0.000 1.050 30 K CA 0.887 57.117 56.287 -0.094 0.000 0.935 30 K CB -0.214 32.238 32.500 -0.079 0.000 0.715 30 K HN 0.061 nan 8.250 nan 0.000 0.439 31 I N 0.294 120.801 120.570 -0.105 0.000 2.163 31 I HA -0.288 3.881 4.170 -0.002 0.000 0.243 31 I C 2.069 178.149 176.117 -0.062 0.000 1.085 31 I CA 1.302 62.549 61.300 -0.088 0.000 1.347 31 I CB -0.239 37.711 38.000 -0.082 0.000 1.044 31 I HN 0.117 nan 8.210 nan 0.000 0.408 32 I N 0.878 121.407 120.570 -0.069 0.000 2.226 32 I HA -0.296 3.873 4.170 -0.002 0.000 0.245 32 I C 2.603 178.682 176.117 -0.064 0.000 1.100 32 I CA 1.790 63.084 61.300 -0.009 0.000 1.374 32 I CB -0.400 37.589 38.000 -0.018 0.000 1.057 32 I HN 0.349 nan 8.210 nan 0.000 0.413 33 E N 1.236 121.369 120.200 -0.111 0.000 2.107 33 E HA -0.201 4.148 4.350 -0.002 0.000 0.191 33 E C 1.814 178.261 176.600 -0.256 0.000 0.982 33 E CA 1.192 57.483 56.400 -0.183 0.000 0.809 33 E CB -0.516 29.103 29.700 -0.136 0.000 0.756 33 E HN 0.442 nan 8.360 nan 0.000 0.459 34 E N 0.117 120.227 120.200 -0.150 0.000 2.204 34 E HA -0.038 4.311 4.350 -0.002 0.000 0.194 34 E C 1.083 177.658 176.600 -0.041 0.000 0.989 34 E CA 0.780 57.115 56.400 -0.108 0.000 0.824 34 E CB -0.077 29.582 29.700 -0.068 0.000 0.756 34 E HN 0.360 nan 8.360 nan 0.000 0.477 35 N N 0.071 118.758 118.700 -0.021 0.000 2.205 35 N HA 0.005 4.743 4.740 -0.002 0.000 0.201 35 N C -0.696 174.947 175.510 0.222 0.000 1.128 35 N CA 0.141 53.251 53.050 0.100 0.000 0.867 35 N CB 0.546 39.050 38.487 0.029 0.000 0.996 35 N HN 0.146 nan 8.380 nan 0.000 0.503 36 H N -0.433 118.650 119.070 0.022 0.000 2.713 36 H HA -0.124 4.431 4.556 -0.002 0.000 0.311 36 H C -0.472 174.890 175.328 0.058 0.000 1.175 36 H CA 0.749 56.818 56.048 0.035 0.000 1.143 36 H CB -2.389 27.385 29.762 0.019 0.000 1.434 36 H HN 0.018 nan 8.280 nan 0.000 0.418 37 T N 2.071 116.721 114.554 0.160 0.000 2.814 37 T HA 0.256 4.604 4.350 -0.002 0.000 0.297 37 T C 0.762 175.582 174.700 0.200 0.000 0.956 37 T CA -0.654 61.554 62.100 0.180 0.000 1.123 37 T CB 0.975 69.991 68.868 0.246 0.000 0.902 37 T HN 0.225 nan 8.240 nan 0.000 0.528 38 K N 4.764 125.207 120.400 0.072 0.000 2.156 38 K HA 0.261 4.580 4.320 -0.002 0.000 0.271 38 K C -1.943 174.495 176.600 -0.270 0.000 0.995 38 K CA -2.276 53.997 56.287 -0.025 0.000 0.890 38 K CB 1.482 33.967 32.500 -0.025 0.000 1.073 38 K HN 0.217 nan 8.250 nan 0.000 0.454 39 P HA -0.235 nan 4.420 nan 0.000 0.218 39 P C 1.019 177.984 177.300 -0.560 0.000 1.149 39 P CA 1.390 63.807 63.100 -1.137 0.000 0.817 39 P CB 0.207 31.072 31.700 -1.392 0.000 0.785 40 E N 0.168 120.177 120.200 -0.318 0.000 2.338 40 E HA -0.167 4.181 4.350 -0.002 0.000 0.197 40 E C 0.595 177.103 176.600 -0.153 0.000 1.007 40 E CA 1.010 57.293 56.400 -0.195 0.000 0.849 40 E CB -0.856 28.765 29.700 -0.132 0.000 0.774 40 E HN 0.226 nan 8.360 nan 0.000 0.506 41 D N 0.989 121.297 120.400 -0.154 0.000 2.339 41 D HA 0.068 4.707 4.640 -0.002 0.000 0.217 41 D C 0.015 176.261 176.300 -0.090 0.000 1.050 41 D CA 0.087 54.031 54.000 -0.095 0.000 0.856 41 D CB 0.658 41.422 40.800 -0.061 0.000 0.922 41 D HN 0.002 nan 8.370 nan 0.000 0.518 42 V N 1.798 121.620 119.914 -0.154 0.000 2.408 42 V HA 0.006 4.125 4.120 -0.002 0.000 0.267 42 V C 1.812 177.872 176.094 -0.058 0.000 1.047 42 V CA -0.245 61.997 62.300 -0.096 0.000 0.937 42 V CB 1.564 33.294 31.823 -0.155 0.000 0.999 42 V HN -0.120 nan 8.190 nan 0.000 0.472 43 V N 4.239 124.142 119.914 -0.017 0.000 2.261 43 V HA -0.130 3.989 4.120 -0.002 0.000 0.246 43 V C 0.800 176.898 176.094 0.007 0.000 1.047 43 V CA 2.184 64.480 62.300 -0.006 0.000 1.015 43 V CB -0.692 31.135 31.823 0.006 0.000 0.642 43 V HN 1.127 nan 8.190 nan 0.000 0.446 44 Q N -1.961 117.856 119.800 0.027 0.000 2.874 44 Q HA 0.545 4.884 4.340 -0.002 0.000 0.303 44 Q C -1.101 174.940 176.000 0.070 0.000 0.876 44 Q CA -0.702 55.127 55.803 0.044 0.000 0.765 44 Q CB 1.883 30.641 28.738 0.034 0.000 1.478 44 Q HN 0.225 nan 8.270 nan 0.000 0.434 45 M N 1.366 121.012 119.600 0.077 0.000 2.501 45 M HA 0.642 5.121 4.480 -0.002 0.000 0.293 45 M C -2.207 174.130 176.300 0.061 0.000 1.192 45 M CA -0.747 54.603 55.300 0.084 0.000 0.886 45 M CB 2.368 35.041 32.600 0.123 0.000 1.710 45 M HN 0.726 nan 8.290 nan 0.000 0.457 46 L N 4.233 125.490 121.223 0.056 0.000 2.362 46 L HA 0.683 5.021 4.340 -0.002 0.000 0.271 46 L C -1.616 175.283 176.870 0.048 0.000 1.002 46 L CA -0.927 53.941 54.840 0.048 0.000 0.818 46 L CB 2.043 44.127 42.059 0.042 0.000 1.298 46 L HN 0.591 nan 8.230 nan 0.000 0.420 47 L N 2.107 123.361 121.223 0.051 0.000 2.385 47 L HA 0.535 4.873 4.340 -0.002 0.000 0.273 47 L C -0.040 176.861 176.870 0.052 0.000 0.990 47 L CA -0.022 54.847 54.840 0.047 0.000 0.821 47 L CB 2.233 44.321 42.059 0.049 0.000 1.279 47 L HN 0.662 nan 8.230 nan 0.000 0.412 48 S N 1.708 117.432 115.700 0.040 0.000 2.638 48 S HA 0.982 5.451 4.470 -0.002 0.000 0.298 48 S C -0.525 174.086 174.600 0.018 0.000 1.111 48 S CA -0.524 57.697 58.200 0.035 0.000 1.027 48 S CB 2.141 65.358 63.200 0.029 0.000 1.064 48 S HN 0.808 nan 8.310 nan 0.000 0.525 49 A N 1.754 124.576 122.820 0.003 0.000 2.393 49 A HA 0.751 5.070 4.320 -0.002 0.000 0.306 49 A C 0.307 177.864 177.584 -0.045 0.000 1.050 49 A CA -0.798 51.220 52.037 -0.032 0.000 0.724 49 A CB 0.812 19.772 19.000 -0.066 0.000 1.248 49 A HN 1.218 nan 8.150 nan 0.000 0.424 50 T N 0.776 115.298 114.554 -0.054 0.000 2.855 50 T HA 0.304 4.653 4.350 -0.002 0.000 0.314 50 T C -1.695 172.944 174.700 -0.101 0.000 1.077 50 T CA -0.673 61.392 62.100 -0.057 0.000 1.095 50 T CB 0.272 69.112 68.868 -0.047 0.000 0.987 50 T HN 0.435 nan 8.240 nan 0.000 0.546 51 P HA 0.053 nan 4.420 nan 0.000 0.247 51 P C 0.251 177.465 177.300 -0.144 0.000 1.225 51 P CA 0.418 63.472 63.100 -0.077 0.000 0.768 51 P CB -0.152 31.552 31.700 0.006 0.000 1.020 52 D N -1.094 119.206 120.400 -0.167 0.000 2.349 52 D HA 0.028 4.667 4.640 -0.002 0.000 0.214 52 D C 0.459 176.555 176.300 -0.340 0.000 1.063 52 D CA 0.033 53.946 54.000 -0.145 0.000 0.847 52 D CB -0.422 40.348 40.800 -0.050 0.000 0.933 52 D HN 0.202 nan 8.370 nan 0.000 0.513 53 L N 1.001 121.907 121.223 -0.528 0.000 2.305 53 L HA 0.373 4.711 4.340 -0.002 0.000 0.284 53 L C 0.344 176.796 176.870 -0.697 0.000 1.013 53 L CA -0.597 53.970 54.840 -0.454 0.000 0.819 53 L CB 1.399 43.315 42.059 -0.238 0.000 1.227 53 L HN 0.071 nan 8.230 nan 0.000 0.417 54 H N 1.906 120.916 119.070 -0.100 0.000 3.535 54 H HA 0.198 4.753 4.556 -0.003 0.000 0.260 54 H C 1.460 176.690 175.328 -0.164 0.000 1.173 54 H CA 0.432 56.396 56.048 -0.140 0.000 1.168 54 H CB 1.028 30.732 29.762 -0.098 0.000 1.568 54 H HN 0.724 nan 8.280 nan 0.000 0.602 55 A N 1.109 123.899 122.820 -0.049 0.000 2.014 55 A HA 0.219 4.538 4.320 -0.002 0.000 0.218 55 A C 1.044 178.571 177.584 -0.095 0.000 1.163 55 A CA 0.984 52.992 52.037 -0.048 0.000 0.652 55 A CB 0.348 19.330 19.000 -0.031 0.000 0.808 55 A HN 0.101 nan 8.150 nan 0.000 0.449 56 V N -1.976 117.842 119.914 -0.160 0.000 3.225 56 V HA 0.454 4.573 4.120 -0.002 0.000 0.293 56 V C -1.887 174.055 176.094 -0.252 0.000 1.405 56 V CA -1.256 60.953 62.300 -0.153 0.000 1.038 56 V CB 1.722 33.524 31.823 -0.035 0.000 1.123 56 V HN 0.221 nan 8.190 nan 0.000 0.447 57 F N 5.457 125.409 119.950 0.003 0.000 2.506 57 F HA 0.379 4.905 4.527 -0.002 0.000 0.371 57 F C -1.272 174.523 175.800 -0.008 0.000 1.078 57 F CA -1.428 56.572 58.000 -0.001 0.000 1.195 57 F CB 0.945 39.947 39.000 0.004 0.000 1.099 57 F HN 0.390 nan 8.300 nan 0.000 0.548 58 P HA -0.173 nan 4.420 nan 0.000 0.222 58 P C 1.321 178.665 177.300 0.073 0.000 1.147 58 P CA 1.243 64.380 63.100 0.063 0.000 0.790 58 P CB 0.063 31.782 31.700 0.032 0.000 0.780 59 A N 0.371 123.259 122.820 0.112 0.000 2.076 59 A HA -0.226 4.092 4.320 -0.002 0.000 0.220 59 A C 2.265 179.884 177.584 0.058 0.000 1.160 59 A CA 1.622 53.703 52.037 0.073 0.000 0.653 59 A CB -1.164 17.872 19.000 0.060 0.000 0.801 59 A HN 0.180 nan 8.150 nan 0.000 0.455 60 K N -0.011 120.438 120.400 0.081 0.000 2.103 60 K HA -0.140 4.179 4.320 -0.002 0.000 0.207 60 K C 2.008 178.619 176.600 0.019 0.000 1.048 60 K CA 1.334 57.654 56.287 0.054 0.000 0.930 60 K CB -0.352 32.192 32.500 0.074 0.000 0.716 60 K HN 0.375 nan 8.250 nan 0.000 0.444 61 A N 0.506 123.330 122.820 0.006 0.000 1.972 61 A HA -0.080 4.238 4.320 -0.002 0.000 0.219 61 A C 2.155 179.707 177.584 -0.054 0.000 1.169 61 A CA 1.523 53.541 52.037 -0.031 0.000 0.635 61 A CB -0.397 18.574 19.000 -0.048 0.000 0.810 61 A HN 0.182 nan 8.150 nan 0.000 0.446 62 V N 0.020 119.916 119.914 -0.031 0.000 2.379 62 V HA -0.215 3.904 4.120 -0.002 0.000 0.245 62 V C 2.509 178.632 176.094 0.049 0.000 1.044 62 V CA 1.975 64.267 62.300 -0.013 0.000 1.036 62 V CB -0.816 31.040 31.823 0.055 0.000 0.664 62 V HN 0.517 nan 8.190 nan 0.000 0.453 63 R N 0.073 120.593 120.500 0.035 0.000 2.148 63 R HA -0.108 4.231 4.340 -0.002 0.000 0.227 63 R C 1.948 178.254 176.300 0.010 0.000 1.103 63 R CA 1.189 57.302 56.100 0.022 0.000 0.983 63 R CB -0.158 30.141 30.300 -0.002 0.000 0.874 63 R HN 0.612 nan 8.270 nan 0.000 0.451 64 E N 0.373 120.575 120.200 0.003 0.000 2.474 64 E HA 0.009 4.358 4.350 -0.002 0.000 0.194 64 E C -0.213 176.385 176.600 -0.003 0.000 1.041 64 E CA -0.260 56.138 56.400 -0.004 0.000 0.874 64 E CB 0.321 30.015 29.700 -0.011 0.000 0.914 64 E HN -0.002 nan 8.360 nan 0.000 0.498 65 L N 1.956 123.173 121.223 -0.010 0.000 2.410 65 L HA 0.047 4.386 4.340 -0.002 0.000 0.273 65 L C -0.137 176.784 176.870 0.085 0.000 1.144 65 L CA 0.265 55.082 54.840 -0.038 0.000 0.863 65 L CB 0.947 42.866 42.059 -0.233 0.000 1.140 65 L HN -0.202 nan 8.230 nan 0.000 0.463 66 S N 4.250 119.996 115.700 0.077 0.000 2.575 66 S HA 0.329 4.798 4.470 -0.002 0.000 0.295 66 S C 1.190 175.943 174.600 0.255 0.000 1.267 66 S CA 0.535 58.810 58.200 0.124 0.000 1.074 66 S CB 0.011 63.261 63.200 0.083 0.000 0.829 66 S HN 1.183 nan 8.310 nan 0.000 0.497 67 G N 2.703 111.629 108.800 0.211 0.000 2.199 67 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.254 67 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.254 67 G C 0.238 175.238 174.900 0.167 0.000 0.982 67 G CA 0.094 45.309 45.100 0.193 0.000 0.632 67 G HN 0.725 nan 8.290 nan 0.000 0.529 68 W N 1.565 122.869 121.300 0.007 0.000 3.239 68 W HA 0.322 4.981 4.660 -0.002 0.000 0.348 68 W C 2.280 178.775 176.519 -0.040 0.000 1.183 68 W CA 0.564 57.910 57.345 0.003 0.000 1.819 68 W CB 0.269 29.726 29.460 -0.005 0.000 1.091 68 W HN 0.501 nan 8.180 nan 0.000 0.629 69 Q N -0.614 119.203 119.800 0.027 0.000 2.436 69 Q HA -0.138 4.200 4.340 -0.002 0.000 0.209 69 Q C 0.372 176.120 176.000 -0.420 0.000 0.965 69 Q CA 1.254 56.932 55.803 -0.207 0.000 0.910 69 Q CB -0.734 27.794 28.738 -0.349 0.000 0.980 69 Q HN 0.416 nan 8.270 nan 0.000 0.491 70 Y N 0.189 120.496 120.300 0.012 0.000 2.507 70 Y HA 0.278 4.827 4.550 -0.002 0.000 0.254 70 Y C 0.503 176.385 175.900 -0.030 0.000 1.171 70 Y CA -0.647 57.443 58.100 -0.016 0.000 1.238 70 Y CB 1.017 39.453 38.460 -0.039 0.000 1.148 70 Y HN -0.178 nan 8.280 nan 0.000 0.525 71 V N 5.272 125.230 119.914 0.073 0.000 2.439 71 V HA 0.112 4.230 4.120 -0.002 0.000 0.271 71 V C -1.958 174.179 176.094 0.071 0.000 1.040 71 V CA -1.838 60.492 62.300 0.051 0.000 1.002 71 V CB 0.246 32.122 31.823 0.088 0.000 1.000 71 V HN 0.056 nan 8.190 nan 0.000 0.477 72 P HA 0.306 nan 4.420 nan 0.000 0.276 72 P C -0.711 176.618 177.300 0.049 0.000 1.235 72 P CA 0.165 63.291 63.100 0.043 0.000 0.772 72 P CB 1.714 33.433 31.700 0.031 0.000 0.871 73 V N 2.402 122.338 119.914 0.037 0.000 3.049 73 V HA 0.757 4.875 4.120 -0.002 0.000 0.309 73 V C -0.938 175.162 176.094 0.009 0.000 1.148 73 V CA -0.177 62.147 62.300 0.040 0.000 0.990 73 V CB 2.436 34.298 31.823 0.064 0.000 1.039 73 V HN 0.789 nan 8.190 nan 0.000 0.430 74 T N 3.829 118.391 114.554 0.013 0.000 2.769 74 T HA 0.622 4.970 4.350 -0.002 0.000 0.306 74 T C -1.241 173.474 174.700 0.026 0.000 1.400 74 T CA -0.135 61.959 62.100 -0.010 0.000 1.007 74 T CB 1.273 70.126 68.868 -0.025 0.000 1.392 74 T HN 0.980 nan 8.240 nan 0.000 0.500 75 C N 2.955 122.278 119.300 0.039 0.000 2.630 75 C HA 0.969 5.428 4.460 -0.002 0.000 0.346 75 C C -0.227 174.820 174.990 0.095 0.000 1.245 75 C CA -0.788 58.292 59.018 0.102 0.000 1.804 75 C CB 1.024 28.906 27.740 0.237 0.000 2.279 75 C HN 1.000 nan 8.230 nan 0.000 0.498 76 M N 0.234 119.888 119.600 0.091 0.000 2.644 76 M HA 0.483 4.962 4.480 -0.002 0.000 0.273 76 M C -1.484 174.852 176.300 0.061 0.000 1.253 76 M CA -0.496 54.849 55.300 0.075 0.000 0.852 76 M CB 1.796 34.427 32.600 0.051 0.000 1.708 76 M HN 0.688 nan 8.290 nan 0.000 0.471 77 Q N 1.777 121.607 119.800 0.050 0.000 2.286 77 Q HA 0.226 4.565 4.340 -0.002 0.000 0.257 77 Q C -0.698 175.314 176.000 0.021 0.000 0.941 77 Q CA -0.102 55.718 55.803 0.028 0.000 0.912 77 Q CB 1.328 30.083 28.738 0.029 0.000 1.192 77 Q HN 0.656 nan 8.270 nan 0.000 0.410 78 E N 3.213 123.419 120.200 0.010 0.000 2.390 78 E HA 0.063 4.412 4.350 -0.002 0.000 0.261 78 E C -0.503 176.102 176.600 0.008 0.000 1.076 78 E CA -0.234 56.171 56.400 0.009 0.000 0.905 78 E CB 0.553 30.256 29.700 0.004 0.000 0.984 78 E HN 0.603 nan 8.360 nan 0.000 0.427 79 M N 1.587 121.192 119.600 0.009 0.000 2.240 79 M HA 0.213 4.691 4.480 -0.002 0.000 0.333 79 M C -0.255 176.047 176.300 0.004 0.000 1.110 79 M CA -0.172 55.132 55.300 0.007 0.000 1.173 79 M CB 0.712 33.316 32.600 0.007 0.000 1.458 79 M HN 0.287 nan 8.290 nan 0.000 0.458 80 D N 3.206 123.609 120.400 0.005 0.000 2.453 80 D HA 0.348 4.987 4.640 -0.002 0.000 0.223 80 D C -1.214 175.086 176.300 0.001 0.000 1.183 80 D CA -0.209 53.793 54.000 0.003 0.000 0.933 80 D CB 0.397 41.201 40.800 0.006 0.000 1.038 80 D HN 0.471 nan 8.370 nan 0.000 0.513 81 V N 3.354 123.267 119.914 -0.001 0.000 2.481 81 V HA 0.242 4.361 4.120 -0.002 0.000 0.286 81 V C 0.861 176.953 176.094 -0.004 0.000 1.042 81 V CA -0.697 61.601 62.300 -0.003 0.000 0.928 81 V CB 1.710 33.530 31.823 -0.005 0.000 0.986 81 V HN 0.468 nan 8.190 nan 0.000 0.462 82 T N 3.996 118.548 114.554 -0.003 0.000 2.871 82 T HA 0.334 4.683 4.350 -0.002 0.000 0.296 82 T C 1.231 175.928 174.700 -0.006 0.000 0.998 82 T CA 1.041 63.139 62.100 -0.004 0.000 1.162 82 T CB 0.391 69.257 68.868 -0.003 0.000 0.947 82 T HN 1.431 nan 8.240 nan 0.000 0.536 83 G N 2.869 111.665 108.800 -0.006 0.000 2.168 83 G HA2 -0.186 3.772 3.960 -0.002 0.000 0.263 83 G HA3 -0.186 3.772 3.960 -0.002 0.000 0.263 83 G C 0.522 175.416 174.900 -0.011 0.000 0.977 83 G CA -0.108 44.987 45.100 -0.008 0.000 0.659 83 G HN 1.158 nan 8.290 nan 0.000 0.533 84 G N -0.700 108.094 108.800 -0.010 0.000 2.544 84 G HA2 0.536 4.494 3.960 -0.002 0.000 0.242 84 G HA3 0.536 4.494 3.960 -0.002 0.000 0.242 84 G C 0.350 175.243 174.900 -0.012 0.000 1.247 84 G CA -0.132 44.961 45.100 -0.012 0.000 0.840 84 G HN 1.001 nan 8.290 nan 0.000 0.578 85 L N 0.838 122.053 121.223 -0.013 0.000 2.559 85 L HA 0.120 4.459 4.340 -0.002 0.000 0.274 85 L C 0.953 177.816 176.870 -0.011 0.000 1.205 85 L CA 0.399 55.232 54.840 -0.011 0.000 0.907 85 L CB -0.182 41.872 42.059 -0.009 0.000 1.153 85 L HN 0.496 nan 8.230 nan 0.000 0.490 86 K N 5.042 125.435 120.400 -0.012 0.000 2.138 86 K HA 0.200 4.519 4.320 -0.002 0.000 0.251 86 K C 0.163 176.752 176.600 -0.020 0.000 1.015 86 K CA -0.653 55.624 56.287 -0.016 0.000 0.917 86 K CB 0.283 32.775 32.500 -0.014 0.000 1.021 86 K HN 0.436 nan 8.250 nan 0.000 0.485 87 K N -0.312 120.070 120.400 -0.031 0.000 3.278 87 K HA -0.232 4.087 4.320 -0.002 0.000 0.270 87 K C -0.780 175.802 176.600 -0.029 0.000 0.955 87 K CA 0.158 56.422 56.287 -0.038 0.000 0.723 87 K CB -1.458 31.025 32.500 -0.030 0.000 1.382 87 K HN 0.558 nan 8.250 nan 0.000 0.461 88 C N 0.954 120.238 119.300 -0.027 0.000 2.417 88 C HA 0.671 5.130 4.460 -0.002 0.000 0.324 88 C C -0.024 174.960 174.990 -0.010 0.000 1.240 88 C CA -0.897 58.115 59.018 -0.010 0.000 1.632 88 C CB 0.433 28.173 27.740 0.001 0.000 2.241 88 C HN 0.403 nan 8.230 nan 0.000 0.499 89 I N 5.827 126.397 120.570 -0.001 0.000 2.378 89 I HA 0.524 4.692 4.170 -0.002 0.000 0.291 89 I C 0.140 176.269 176.117 0.020 0.000 0.992 89 I CA -0.264 61.037 61.300 0.002 0.000 1.154 89 I CB 1.056 39.052 38.000 -0.007 0.000 1.315 89 I HN 0.597 nan 8.210 nan 0.000 0.448 90 R N 4.588 125.104 120.500 0.027 0.000 2.711 90 R HA 0.804 5.142 4.340 -0.002 0.000 0.284 90 R C -1.292 175.026 176.300 0.031 0.000 0.968 90 R CA -0.874 55.251 56.100 0.042 0.000 0.924 90 R CB 2.686 33.019 30.300 0.055 0.000 1.162 90 R HN 0.313 nan 8.270 nan 0.000 0.465 91 V N 2.810 122.739 119.914 0.025 0.000 2.604 91 V HA 0.439 4.558 4.120 -0.002 0.000 0.305 91 V C -0.744 175.370 176.094 0.034 0.000 1.043 91 V CA -0.829 61.484 62.300 0.022 0.000 0.888 91 V CB 1.838 33.661 31.823 -0.000 0.000 0.995 91 V HN 0.681 nan 8.190 nan 0.000 0.429 92 M N 5.899 125.526 119.600 0.045 0.000 2.046 92 M HA 0.551 5.030 4.480 -0.002 0.000 0.309 92 M C -0.941 175.398 176.300 0.065 0.000 0.935 92 M CA -0.124 55.208 55.300 0.055 0.000 0.915 92 M CB 1.175 33.805 32.600 0.049 0.000 1.474 92 M HN 0.729 nan 8.290 nan 0.000 0.415 93 M N 4.369 124.014 119.600 0.076 0.000 2.088 93 M HA 0.439 4.917 4.480 -0.002 0.000 0.346 93 M C -1.136 175.217 176.300 0.087 0.000 1.111 93 M CA -0.047 55.310 55.300 0.096 0.000 1.017 93 M CB 0.964 33.633 32.600 0.114 0.000 1.568 93 M HN 0.696 nan 8.290 nan 0.000 0.445 94 T N 5.337 119.936 114.554 0.075 0.000 2.744 94 T HA 0.532 4.881 4.350 -0.002 0.000 0.291 94 T C -0.395 174.333 174.700 0.046 0.000 0.957 94 T CA -0.627 61.507 62.100 0.057 0.000 1.002 94 T CB 0.688 69.582 68.868 0.044 0.000 0.919 94 T HN 0.605 nan 8.240 nan 0.000 0.468 95 V N 1.735 121.674 119.914 0.041 0.000 2.962 95 V HA 0.614 4.733 4.120 -0.002 0.000 0.313 95 V C -0.621 175.483 176.094 0.016 0.000 1.099 95 V CA -1.312 61.005 62.300 0.027 0.000 0.971 95 V CB 2.070 33.917 31.823 0.041 0.000 1.028 95 V HN 0.809 nan 8.190 nan 0.000 0.430 96 Q N 1.674 121.476 119.800 0.002 0.000 2.295 96 Q HA 0.604 4.943 4.340 -0.002 0.000 0.259 96 Q C -0.526 175.475 176.000 0.002 0.000 0.976 96 Q CA 0.187 55.989 55.803 -0.001 0.000 0.923 96 Q CB 1.073 29.803 28.738 -0.012 0.000 1.185 96 Q HN 1.134 nan 8.270 nan 0.000 0.410 97 T N 1.913 116.470 114.554 0.004 0.000 2.977 97 T HA 0.114 4.463 4.350 -0.002 0.000 0.345 97 T C -0.847 173.854 174.700 0.002 0.000 1.562 97 T CA -0.535 61.567 62.100 0.004 0.000 1.090 97 T CB 0.926 69.800 68.868 0.011 0.000 1.383 97 T HN 0.763 nan 8.240 nan 0.000 0.484 98 D N 2.199 122.597 120.400 -0.004 0.000 2.349 98 D HA 0.141 4.780 4.640 -0.002 0.000 0.214 98 D C 0.689 176.986 176.300 -0.005 0.000 1.063 98 D CA -0.033 53.964 54.000 -0.005 0.000 0.847 98 D CB -0.118 40.676 40.800 -0.010 0.000 0.933 98 D HN 0.328 nan 8.370 nan 0.000 0.513 99 V N 2.003 121.914 119.914 -0.004 0.000 2.585 99 V HA 0.155 4.274 4.120 -0.002 0.000 0.296 99 V C -1.860 174.236 176.094 0.004 0.000 1.035 99 V CA -1.103 61.194 62.300 -0.005 0.000 1.084 99 V CB 0.659 32.477 31.823 -0.007 0.000 0.953 99 V HN 0.043 nan 8.190 nan 0.000 0.483 100 P HA 0.018 nan 4.420 nan 0.000 0.267 100 P C 0.701 178.016 177.300 0.025 0.000 1.200 100 P CA 0.072 63.181 63.100 0.015 0.000 0.772 100 P CB 0.465 32.173 31.700 0.013 0.000 0.855 101 Q N 2.159 121.981 119.800 0.037 0.000 2.152 101 Q HA -0.253 4.086 4.340 -0.002 0.000 0.206 101 Q C 0.978 177.024 176.000 0.077 0.000 0.985 101 Q CA 2.085 57.924 55.803 0.061 0.000 0.863 101 Q CB -0.235 28.538 28.738 0.059 0.000 0.904 101 Q HN 0.521 nan 8.270 nan 0.000 0.422 102 D N -1.034 119.400 120.400 0.057 0.000 2.363 102 D HA -0.120 4.519 4.640 -0.002 0.000 0.226 102 D C 0.877 177.206 176.300 0.049 0.000 1.020 102 D CA 0.585 54.622 54.000 0.062 0.000 0.892 102 D CB 0.018 40.845 40.800 0.046 0.000 0.900 102 D HN 0.391 nan 8.370 nan 0.000 0.531 103 Q N -0.407 119.411 119.800 0.030 0.000 2.217 103 Q HA 0.199 4.537 4.340 -0.002 0.000 0.217 103 Q C 0.259 176.245 176.000 -0.024 0.000 0.844 103 Q CA -0.498 55.311 55.803 0.010 0.000 0.957 103 Q CB 1.167 29.909 28.738 0.006 0.000 1.127 103 Q HN 0.229 nan 8.270 nan 0.000 0.503 104 I N 1.955 122.496 120.570 -0.049 0.000 2.815 104 I HA -0.064 4.105 4.170 -0.002 0.000 0.291 104 I C 0.389 176.310 176.117 -0.326 0.000 1.209 104 I CA 0.896 62.086 61.300 -0.184 0.000 1.431 104 I CB 0.239 38.115 38.000 -0.206 0.000 1.351 104 I HN 0.065 nan 8.210 nan 0.000 0.585 105 R N 5.432 125.737 120.500 -0.325 0.000 2.247 105 R HA 0.332 4.671 4.340 -0.002 0.000 0.329 105 R C -0.698 175.393 176.300 -0.347 0.000 1.014 105 R CA -0.641 55.312 56.100 -0.245 0.000 0.907 105 R CB 0.591 30.832 30.300 -0.098 0.000 1.146 105 R HN 0.552 nan 8.270 nan 0.000 0.499 106 H N 0.373 119.418 119.070 -0.042 0.000 2.582 106 H HA 0.255 4.810 4.556 -0.002 0.000 0.345 106 H C -0.202 174.936 175.328 -0.317 0.000 1.104 106 H CA -0.323 55.623 56.048 -0.170 0.000 1.390 106 H CB 1.299 31.013 29.762 -0.080 0.000 1.461 106 H HN 0.132 nan 8.280 nan 0.000 0.551 107 V N 4.203 123.857 119.914 -0.432 0.000 2.444 107 V HA 0.229 4.348 4.120 -0.002 0.000 0.294 107 V C -1.164 174.613 176.094 -0.528 0.000 1.022 107 V CA -0.774 61.320 62.300 -0.343 0.000 0.850 107 V CB 0.610 32.321 31.823 -0.187 0.000 0.992 107 V HN 0.675 nan 8.190 nan 0.000 0.426 108 Y N 5.227 125.545 120.300 0.028 0.000 2.329 108 Y HA 0.720 5.270 4.550 -0.000 0.000 0.328 108 Y C -0.152 175.752 175.900 0.006 0.000 0.992 108 Y CA -0.622 57.488 58.100 0.017 0.000 1.151 108 Y CB 1.516 39.987 38.460 0.019 0.000 1.150 108 Y HN 0.429 nan 8.280 nan 0.000 0.450 109 L N 2.021 123.313 121.223 0.115 0.000 2.286 109 L HA 0.604 4.943 4.340 -0.002 0.000 0.265 109 L C 0.006 176.907 176.870 0.050 0.000 1.012 109 L CA -1.150 53.726 54.840 0.060 0.000 0.818 109 L CB 1.354 43.423 42.059 0.017 0.000 1.337 109 L HN 0.593 nan 8.230 nan 0.000 0.438 110 E N 0.136 120.353 120.200 0.028 0.000 3.303 110 E HA -0.301 4.048 4.350 -0.002 0.000 0.309 110 E C 0.683 177.296 176.600 0.022 0.000 1.470 110 E CA 1.370 57.781 56.400 0.018 0.000 1.869 110 E CB -0.671 29.035 29.700 0.010 0.000 1.914 110 E HN 0.658 nan 8.360 nan 0.000 0.498 111 K N 0.860 121.269 120.400 0.015 0.000 2.439 111 K HA 0.112 4.431 4.320 -0.002 0.000 0.197 111 K C 1.713 178.322 176.600 0.016 0.000 1.041 111 K CA 0.864 57.157 56.287 0.011 0.000 0.970 111 K CB -0.051 32.451 32.500 0.003 0.000 0.773 111 K HN 0.437 nan 8.250 nan 0.000 0.479 112 A N 1.250 124.092 122.820 0.036 0.000 2.252 112 A HA -0.018 4.300 4.320 -0.002 0.000 0.207 112 A C 2.044 179.667 177.584 0.065 0.000 1.194 112 A CA 0.452 52.522 52.037 0.054 0.000 0.809 112 A CB -0.663 18.402 19.000 0.108 0.000 0.814 112 A HN 0.192 nan 8.150 nan 0.000 0.482 113 V N -2.807 117.140 119.914 0.054 0.000 2.688 113 V HA -0.186 3.933 4.120 -0.002 0.000 0.256 113 V C 2.018 178.104 176.094 -0.013 0.000 1.084 113 V CA 2.027 64.356 62.300 0.049 0.000 1.103 113 V CB -1.294 30.552 31.823 0.038 0.000 0.688 113 V HN 0.254 nan 8.190 nan 0.000 0.480 114 V N 0.296 120.191 119.914 -0.032 0.000 2.913 114 V HA -0.049 4.069 4.120 -0.002 0.000 0.260 114 V C 2.045 178.062 176.094 -0.129 0.000 1.098 114 V CA 1.784 64.046 62.300 -0.062 0.000 1.121 114 V CB -0.350 31.446 31.823 -0.045 0.000 0.714 114 V HN 0.637 nan 8.190 nan 0.000 0.487 115 L N -0.198 120.903 121.223 -0.204 0.000 2.599 115 L HA 0.153 4.491 4.340 -0.002 0.000 0.230 115 L C 1.182 177.635 176.870 -0.696 0.000 1.141 115 L CA 0.064 54.656 54.840 -0.413 0.000 0.877 115 L CB -0.411 41.371 42.059 -0.462 0.000 1.009 115 L HN 0.169 nan 8.230 nan 0.000 0.447 116 R N 1.078 121.310 120.500 -0.446 0.000 2.458 116 R HA 0.020 4.358 4.340 -0.002 0.000 0.303 116 R C -1.411 174.783 176.300 -0.177 0.000 1.013 116 R CA -1.299 54.635 56.100 -0.277 0.000 1.026 116 R CB 0.197 30.487 30.300 -0.016 0.000 0.948 116 R HN -0.125 nan 8.270 nan 0.000 0.417 117 P HA -0.226 nan 4.420 nan 0.000 0.217 117 P C 0.484 177.762 177.300 -0.037 0.000 1.148 117 P CA 1.416 64.473 63.100 -0.072 0.000 0.834 117 P CB 0.150 31.837 31.700 -0.023 0.000 0.783 118 D N -1.833 118.560 120.400 -0.011 0.000 2.355 118 D HA -0.057 4.581 4.640 -0.002 0.000 0.218 118 D C 1.535 177.830 176.300 -0.009 0.000 1.004 118 D CA 0.759 54.759 54.000 0.000 0.000 0.880 118 D CB -0.781 40.032 40.800 0.021 0.000 0.911 118 D HN 0.218 nan 8.370 nan 0.000 0.528 119 L N -0.733 120.474 121.223 -0.027 0.000 2.653 119 L HA 0.118 4.457 4.340 -0.002 0.000 0.230 119 L C 2.154 178.999 176.870 -0.042 0.000 1.055 119 L CA 0.273 55.097 54.840 -0.027 0.000 0.880 119 L CB -0.160 41.886 42.059 -0.022 0.000 1.195 119 L HN 0.005 nan 8.230 nan 0.000 0.492 120 S N 1.112 116.772 115.700 -0.066 0.000 2.423 120 S HA -0.156 4.313 4.470 -0.002 0.000 0.238 120 S C 1.741 176.313 174.600 -0.047 0.000 1.028 120 S CA 1.306 59.464 58.200 -0.070 0.000 1.000 120 S CB -0.071 63.071 63.200 -0.097 0.000 0.797 120 S HN 0.357 nan 8.310 nan 0.000 0.487 121 L N -0.003 121.198 121.223 -0.036 0.000 2.529 121 L HA 0.220 4.558 4.340 -0.002 0.000 0.223 121 L C 2.103 178.962 176.870 -0.019 0.000 1.113 121 L CA 0.713 55.538 54.840 -0.025 0.000 0.861 121 L CB -2.474 39.572 42.059 -0.021 0.000 1.012 121 L HN 0.207 nan 8.230 nan 0.000 0.461 122 T N 1.614 116.157 114.554 -0.019 0.000 2.833 122 T HA -0.199 4.150 4.350 -0.002 0.000 0.269 122 T C 1.849 176.542 174.700 -0.012 0.000 1.054 122 T CA 1.968 64.061 62.100 -0.013 0.000 1.135 122 T CB -0.106 68.755 68.868 -0.012 0.000 0.869 122 T HN 0.533 nan 8.240 nan 0.000 0.466 123 K N 1.341 121.732 120.400 -0.015 0.000 2.280 123 K HA -0.072 4.247 4.320 -0.002 0.000 0.202 123 K C 1.758 178.351 176.600 -0.011 0.000 1.047 123 K CA 1.250 57.529 56.287 -0.013 0.000 0.942 123 K CB -0.143 32.348 32.500 -0.015 0.000 0.739 123 K HN 0.131 nan 8.250 nan 0.000 0.457 124 N N 1.095 119.788 118.700 -0.012 0.000 2.289 124 N HA -0.121 4.617 4.740 -0.002 0.000 0.184 124 N C 1.554 177.059 175.510 -0.008 0.000 1.016 124 N CA 1.828 54.872 53.050 -0.010 0.000 0.872 124 N CB -0.437 38.044 38.487 -0.011 0.000 0.973 124 N HN 0.578 nan 8.380 nan 0.000 0.433 125 T N -1.893 112.657 114.554 -0.007 0.000 3.072 125 T HA 0.063 4.411 4.350 -0.002 0.000 0.266 125 T C 1.214 175.911 174.700 -0.005 0.000 1.127 125 T CA 0.768 62.865 62.100 -0.005 0.000 1.107 125 T CB 0.194 69.059 68.868 -0.005 0.000 0.910 125 T HN 0.124 nan 8.240 nan 0.000 0.513 126 E N 0.548 120.744 120.200 -0.006 0.000 2.421 126 E HA 0.298 4.647 4.350 -0.002 0.000 0.209 126 E C 0.773 177.370 176.600 -0.005 0.000 0.871 126 E CA 0.226 56.622 56.400 -0.005 0.000 1.064 126 E CB 0.798 30.494 29.700 -0.006 0.000 1.075 126 E HN 0.538 nan 8.360 nan 0.000 0.513 127 L N 0.000 121.219 121.223 -0.006 0.000 2.949 127 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 127 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 127 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 127 L HN 0.000 nan 8.230 nan 0.000 0.502