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 1k8a_1_L DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRHPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV 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 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.603 32.600 0.004 0.000 1.302 2 E N 1.131 121.295 120.200 -0.059 0.000 2.354 2 E HA 0.467 4.817 4.350 -0.000 0.000 0.269 2 E C -0.321 176.241 176.600 -0.063 0.000 1.036 2 E CA -0.222 56.140 56.400 -0.063 0.000 0.876 2 E CB 1.343 30.989 29.700 -0.089 0.000 1.009 2 E HN 0.584 nan 8.360 nan 0.000 0.416 3 A N 4.193 126.989 122.820 -0.041 0.000 2.566 3 A HA -0.088 4.232 4.320 -0.000 0.000 0.245 3 A C 1.061 178.618 177.584 -0.045 0.000 1.056 3 A CA 0.234 52.253 52.037 -0.031 0.000 0.757 3 A CB 0.097 19.085 19.000 -0.019 0.000 0.979 3 A HN 0.817 nan 8.150 nan 0.000 0.508 4 L N 2.591 123.792 121.223 -0.038 0.000 2.275 4 L HA 0.006 4.346 4.340 -0.000 0.000 0.215 4 L C 1.934 178.789 176.870 -0.024 0.000 1.119 4 L CA 1.222 56.038 54.840 -0.041 0.000 0.790 4 L CB -0.351 41.695 42.059 -0.021 0.000 0.919 4 L HN 1.230 nan 8.230 nan 0.000 0.443 5 G N 0.024 108.815 108.800 -0.014 0.000 2.160 5 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.244 5 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.244 5 G C 0.056 174.958 174.900 0.004 0.000 1.022 5 G CA 0.204 45.301 45.100 -0.006 0.000 0.741 5 G HN 0.727 nan 8.290 nan 0.000 0.508 6 A N -0.913 121.912 122.820 0.008 0.000 2.590 6 A HA 0.600 4.920 4.320 -0.000 0.000 0.296 6 A C -1.065 176.530 177.584 0.019 0.000 1.050 6 A CA -0.356 51.691 52.037 0.017 0.000 0.697 6 A CB 1.024 20.040 19.000 0.028 0.000 1.277 6 A HN 0.164 nan 8.150 nan 0.000 0.411 7 D N 1.123 121.535 120.400 0.021 0.000 2.225 7 D HA 0.499 5.139 4.640 -0.000 0.000 0.248 7 D C -0.604 175.713 176.300 0.028 0.000 1.096 7 D CA 0.347 54.360 54.000 0.022 0.000 0.863 7 D CB 1.837 42.649 40.800 0.019 0.000 1.156 7 D HN 0.265 nan 8.370 nan 0.000 0.450 8 V N 2.155 122.086 119.914 0.028 0.000 2.628 8 V HA 0.295 4.415 4.120 -0.000 0.000 0.306 8 V C 0.420 176.529 176.094 0.025 0.000 1.045 8 V CA -0.651 61.667 62.300 0.030 0.000 0.905 8 V CB 2.170 34.010 31.823 0.028 0.000 0.997 8 V HN 0.472 nan 8.190 nan 0.000 0.436 9 T N 3.731 118.300 114.554 0.025 0.000 3.029 9 T HA 0.275 4.625 4.350 -0.000 0.000 0.346 9 T C -0.094 174.613 174.700 0.012 0.000 1.211 9 T CA -0.331 61.781 62.100 0.019 0.000 1.009 9 T CB 0.279 69.160 68.868 0.021 0.000 1.084 9 T HN 0.709 nan 8.240 nan 0.000 0.536 10 Q N 1.271 121.070 119.800 -0.002 0.000 2.485 10 Q HA 0.162 4.502 4.340 -0.000 0.000 0.348 10 Q C 1.353 177.347 176.000 -0.010 0.000 1.097 10 Q CA 0.659 56.450 55.803 -0.020 0.000 1.079 10 Q CB 0.203 28.907 28.738 -0.056 0.000 1.108 10 Q HN 0.778 nan 8.270 nan 0.000 0.400 11 G N 2.466 111.262 108.800 -0.008 0.000 3.192 11 G HA2 0.340 4.300 3.960 -0.000 0.000 0.239 11 G HA3 0.340 4.300 3.960 -0.000 0.000 0.239 11 G C -0.209 174.688 174.900 -0.004 0.000 1.084 11 G CA -0.155 44.947 45.100 0.002 0.000 0.784 11 G HN 0.383 nan 8.290 nan 0.000 0.540 12 L N -0.283 120.929 121.223 -0.019 0.000 2.309 12 L HA 0.702 5.042 4.340 -0.000 0.000 0.261 12 L C -0.539 176.315 176.870 -0.027 0.000 1.021 12 L CA -1.021 53.806 54.840 -0.021 0.000 0.823 12 L CB 2.303 44.344 42.059 -0.030 0.000 1.366 12 L HN -0.043 nan 8.230 nan 0.000 0.423 13 E N 0.070 120.263 120.200 -0.011 0.000 2.416 13 E HA 0.290 4.640 4.350 -0.000 0.000 0.273 13 E C -1.423 175.168 176.600 -0.015 0.000 0.935 13 E CA -1.116 55.285 56.400 0.001 0.000 0.784 13 E CB 2.925 32.663 29.700 0.063 0.000 1.301 13 E HN 0.342 nan 8.360 nan 0.000 0.454 14 K N 0.149 120.539 120.400 -0.017 0.000 2.484 14 K HA 0.085 4.405 4.320 -0.000 0.000 0.280 14 K C 0.664 177.238 176.600 -0.043 0.000 1.013 14 K CA 1.449 57.718 56.287 -0.029 0.000 1.029 14 K CB -0.017 32.468 32.500 -0.026 0.000 0.902 14 K HN 0.757 nan 8.250 nan 0.000 0.481 15 G N 2.136 110.915 108.800 -0.036 0.000 2.194 15 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.236 15 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.236 15 G C -0.114 174.771 174.900 -0.024 0.000 0.987 15 G CA 0.134 45.212 45.100 -0.036 0.000 0.635 15 G HN 0.622 nan 8.290 nan 0.000 0.520 16 S N 0.670 116.359 115.700 -0.019 0.000 2.564 16 S HA 0.576 5.046 4.470 -0.000 0.000 0.278 16 S C 0.502 175.093 174.600 -0.015 0.000 1.333 16 S CA -0.129 58.064 58.200 -0.013 0.000 1.048 16 S CB 0.967 64.160 63.200 -0.011 0.000 0.900 16 S HN 0.400 nan 8.310 nan 0.000 0.505 17 L N 4.860 126.077 121.223 -0.011 0.000 2.272 17 L HA 0.591 4.931 4.340 -0.000 0.000 0.289 17 L C 0.077 176.940 176.870 -0.013 0.000 1.032 17 L CA -0.394 54.439 54.840 -0.012 0.000 0.810 17 L CB 0.397 42.450 42.059 -0.009 0.000 1.205 17 L HN 0.625 nan 8.230 nan 0.000 0.422 18 I N -1.047 119.513 120.570 -0.018 0.000 3.206 18 I HA 0.604 4.774 4.170 -0.000 0.000 0.313 18 I C -0.203 175.902 176.117 -0.021 0.000 1.103 18 I CA -0.737 60.551 61.300 -0.020 0.000 0.985 18 I CB 2.260 40.243 38.000 -0.029 0.000 1.240 18 I HN 0.241 nan 8.210 nan 0.000 0.464 19 T N 1.447 115.987 114.554 -0.022 0.000 2.889 19 T HA 0.170 4.520 4.350 -0.000 0.000 0.291 19 T C -0.434 174.248 174.700 -0.030 0.000 0.995 19 T CA -0.221 61.866 62.100 -0.021 0.000 1.092 19 T CB 0.898 69.756 68.868 -0.016 0.000 0.954 19 T HN 0.661 nan 8.240 nan 0.000 0.506 20 C N 4.179 123.462 119.300 -0.027 0.000 2.168 20 C HA 0.625 5.085 4.460 -0.000 0.000 0.333 20 C C 1.190 176.163 174.990 -0.029 0.000 1.106 20 C CA -0.936 58.063 59.018 -0.032 0.000 1.574 20 C CB -2.250 25.473 27.740 -0.028 0.000 2.055 20 C HN 0.948 nan 8.230 nan 0.000 0.473 21 A N 5.304 128.102 122.820 -0.035 0.000 3.077 21 A HA 0.473 4.793 4.320 -0.000 0.000 0.255 21 A C 0.101 177.668 177.584 -0.027 0.000 1.728 21 A CA 0.113 52.132 52.037 -0.030 0.000 1.383 21 A CB -0.596 18.382 19.000 -0.037 0.000 1.097 21 A HN 1.005 nan 8.150 nan 0.000 0.634 22 D N -1.503 118.882 120.400 -0.024 0.000 2.713 22 D HA 0.101 4.741 4.640 -0.000 0.000 0.306 22 D C -0.461 175.828 176.300 -0.017 0.000 1.299 22 D CA -0.504 53.483 54.000 -0.021 0.000 0.823 22 D CB 0.042 40.825 40.800 -0.028 0.000 1.353 22 D HN 0.009 nan 8.370 nan 0.000 0.447 23 N N -0.894 117.797 118.700 -0.015 0.000 2.453 23 N HA 0.045 4.785 4.740 -0.000 0.000 0.270 23 N C 0.636 176.137 175.510 -0.014 0.000 1.195 23 N CA 0.136 53.179 53.050 -0.012 0.000 0.902 23 N CB -0.051 38.430 38.487 -0.009 0.000 1.186 23 N HN 0.524 nan 8.380 nan 0.000 0.510 24 T N -4.091 110.452 114.554 -0.017 0.000 2.995 24 T HA 0.185 4.535 4.350 -0.000 0.000 0.269 24 T C 1.477 176.168 174.700 -0.015 0.000 1.091 24 T CA 1.161 63.250 62.100 -0.018 0.000 1.128 24 T CB -0.238 68.616 68.868 -0.023 0.000 0.891 24 T HN 0.421 nan 8.240 nan 0.000 0.492 25 G N 0.682 109.474 108.800 -0.014 0.000 2.192 25 G HA2 0.125 4.085 3.960 -0.000 0.000 0.193 25 G HA3 0.125 4.085 3.960 -0.000 0.000 0.193 25 G C 0.126 175.018 174.900 -0.013 0.000 0.999 25 G CA -0.243 44.849 45.100 -0.012 0.000 0.659 25 G HN 1.116 nan 8.290 nan 0.000 0.503 26 A N 0.272 123.083 122.820 -0.016 0.000 2.260 26 A HA 0.825 5.145 4.320 -0.000 0.000 0.314 26 A C 1.064 178.638 177.584 -0.017 0.000 1.257 26 A CA 0.071 52.098 52.037 -0.017 0.000 0.871 26 A CB 0.586 19.574 19.000 -0.021 0.000 1.166 26 A HN 0.337 nan 8.150 nan 0.000 0.522 27 R N 1.307 121.798 120.500 -0.014 0.000 2.087 27 R HA 0.124 4.464 4.340 -0.000 0.000 0.213 27 R C 0.394 176.686 176.300 -0.015 0.000 1.137 27 R CA 0.605 56.697 56.100 -0.013 0.000 1.022 27 R CB 0.219 30.514 30.300 -0.010 0.000 0.920 27 R HN 0.809 nan 8.270 nan 0.000 0.451 28 E N 1.314 121.505 120.200 -0.014 0.000 2.158 28 E HA 0.343 4.693 4.350 -0.000 0.000 0.271 28 E C -1.237 175.352 176.600 -0.018 0.000 0.911 28 E CA -0.336 56.055 56.400 -0.015 0.000 0.767 28 E CB 1.077 30.770 29.700 -0.012 0.000 1.120 28 E HN 0.029 nan 8.360 nan 0.000 0.405 29 L N 3.988 125.199 121.223 -0.021 0.000 2.334 29 L HA 0.511 4.851 4.340 -0.000 0.000 0.276 29 L C -0.202 176.655 176.870 -0.022 0.000 1.014 29 L CA -0.916 53.910 54.840 -0.024 0.000 0.815 29 L CB 1.756 43.797 42.059 -0.030 0.000 1.268 29 L HN 0.430 nan 8.230 nan 0.000 0.428 30 K N 2.385 122.772 120.400 -0.021 0.000 2.339 30 K HA 0.444 4.764 4.320 -0.000 0.000 0.264 30 K C -1.014 175.573 176.600 -0.021 0.000 0.986 30 K CA -0.615 55.660 56.287 -0.020 0.000 0.866 30 K CB 1.691 34.181 32.500 -0.018 0.000 1.103 30 K HN 0.374 nan 8.250 nan 0.000 0.441 31 V N 6.666 126.566 119.914 -0.023 0.000 2.599 31 V HA -0.006 4.114 4.120 -0.000 0.000 0.300 31 V C 1.282 177.365 176.094 -0.019 0.000 1.034 31 V CA 0.547 62.833 62.300 -0.023 0.000 1.115 31 V CB 0.651 32.458 31.823 -0.028 0.000 0.934 31 V HN 0.839 nan 8.190 nan 0.000 0.485 32 I N 1.865 122.427 120.570 -0.012 0.000 4.124 32 I HA 0.178 4.348 4.170 -0.000 0.000 0.311 32 I C 0.631 176.752 176.117 0.006 0.000 1.259 32 I CA 0.538 61.834 61.300 -0.006 0.000 1.315 32 I CB 0.839 38.837 38.000 -0.004 0.000 1.223 32 I HN 0.649 nan 8.210 nan 0.000 0.441 33 S N -0.280 115.428 115.700 0.014 0.000 2.587 33 S HA 0.466 4.936 4.470 -0.000 0.000 0.269 33 S C -0.899 173.726 174.600 0.042 0.000 1.154 33 S CA -0.525 57.697 58.200 0.037 0.000 0.824 33 S CB 2.955 66.182 63.200 0.046 0.000 1.118 33 S HN -0.189 nan 8.310 nan 0.000 0.462 34 V N 2.323 122.279 119.914 0.070 0.000 2.378 34 V HA 0.355 4.475 4.120 -0.000 0.000 0.288 34 V C -0.059 176.128 176.094 0.154 0.000 1.016 34 V CA -0.644 61.703 62.300 0.078 0.000 0.840 34 V CB 0.856 32.662 31.823 -0.029 0.000 0.994 34 V HN 0.973 nan 8.190 nan 0.000 0.431 35 H N 4.008 123.118 119.070 0.067 0.000 3.115 35 H HA 0.281 4.837 4.556 0.000 0.000 0.324 35 H C 1.375 176.770 175.328 0.112 0.000 1.007 35 H CA 1.780 57.873 56.048 0.076 0.000 1.385 35 H CB 0.611 30.409 29.762 0.061 0.000 1.351 35 H HN 1.076 nan 8.280 nan 0.000 0.592 36 G N 3.475 112.053 108.800 -0.370 0.000 2.269 36 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.277 36 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.277 36 G C -0.275 174.641 174.900 0.027 0.000 1.008 36 G CA 0.829 45.816 45.100 -0.188 0.000 0.774 36 G HN 0.779 nan 8.290 nan 0.000 0.511 37 Y N 1.304 121.574 120.300 -0.050 0.000 2.360 37 Y HA 0.601 5.151 4.550 0.000 0.000 0.337 37 Y C 0.203 176.092 175.900 -0.017 0.000 1.039 37 Y CA -0.939 57.153 58.100 -0.013 0.000 1.109 37 Y CB 1.858 40.325 38.460 0.011 0.000 1.201 37 Y HN 0.579 nan 8.280 nan 0.000 0.458 38 S N 3.870 119.085 115.700 -0.808 0.000 2.538 38 S HA 0.820 5.290 4.470 -0.000 0.000 0.288 38 S C -0.188 173.840 174.600 -0.954 0.000 1.108 38 S CA -0.205 57.634 58.200 -0.601 0.000 0.971 38 S CB 1.457 64.483 63.200 -0.290 0.000 1.041 38 S HN 1.044 nan 8.310 nan 0.000 0.483 39 G N 0.965 109.404 108.800 -0.601 0.000 3.182 39 G HA2 0.685 4.645 3.960 -0.000 0.000 0.167 39 G HA3 0.685 4.645 3.960 -0.000 0.000 0.167 39 G C -0.228 174.590 174.900 -0.136 0.000 1.537 39 G CA -0.102 44.802 45.100 -0.326 0.000 1.046 39 G HN 1.069 nan 8.290 nan 0.000 0.580 40 T N -1.414 113.121 114.554 -0.031 0.000 2.802 40 T HA 0.398 4.748 4.350 -0.000 0.000 0.311 40 T C -1.003 173.703 174.700 0.010 0.000 1.405 40 T CA -0.641 61.448 62.100 -0.018 0.000 1.016 40 T CB 1.463 70.325 68.868 -0.009 0.000 1.352 40 T HN 0.521 nan 8.240 nan 0.000 0.498 41 K N 2.183 122.587 120.400 0.006 0.000 2.550 41 K HA -0.052 4.268 4.320 -0.000 0.000 0.280 41 K C 0.609 177.226 176.600 0.028 0.000 0.987 41 K CA 0.905 57.202 56.287 0.017 0.000 1.048 41 K CB 0.031 32.537 32.500 0.009 0.000 0.879 41 K HN 0.677 nan 8.250 nan 0.000 0.491 42 N N 0.648 119.376 118.700 0.046 0.000 2.946 42 N HA -0.259 4.481 4.740 -0.000 0.000 0.228 42 N C -0.228 175.329 175.510 0.079 0.000 0.873 42 N CA 1.371 54.458 53.050 0.062 0.000 1.029 42 N CB -0.876 37.628 38.487 0.029 0.000 1.047 42 N HN 0.723 nan 8.380 nan 0.000 0.612 43 R N 1.711 122.256 120.500 0.075 0.000 2.347 43 R HA 0.128 4.468 4.340 -0.000 0.000 0.304 43 R C -0.381 176.048 176.300 0.215 0.000 1.072 43 R CA -0.080 56.069 56.100 0.083 0.000 0.980 43 R CB 0.248 30.602 30.300 0.090 0.000 0.986 43 R HN 0.253 nan 8.270 nan 0.000 0.448 44 H N 5.604 124.713 119.070 0.065 0.000 2.819 44 H HA 0.110 4.666 4.556 -0.000 0.000 0.303 44 H C -1.711 173.668 175.328 0.084 0.000 1.058 44 H CA -1.965 54.119 56.048 0.060 0.000 1.471 44 H CB 0.640 30.419 29.762 0.029 0.000 1.480 44 H HN 0.504 nan 8.280 nan 0.000 0.517 45 P HA -0.082 nan 4.420 nan 0.000 0.261 45 P C -0.760 176.481 177.300 -0.098 0.000 1.183 45 P CA 0.348 63.569 63.100 0.202 0.000 0.761 45 P CB 0.618 32.457 31.700 0.232 0.000 0.785 46 K N 2.337 122.492 120.400 -0.409 0.000 2.156 46 K HA 0.835 5.155 4.320 -0.000 0.000 0.254 46 K C -0.852 175.512 176.600 -0.393 0.000 0.950 46 K CA -1.122 54.973 56.287 -0.319 0.000 0.849 46 K CB 1.989 34.374 32.500 -0.191 0.000 1.100 46 K HN 0.386 nan 8.250 nan 0.000 0.434 47 A N 1.454 124.156 122.820 -0.197 0.000 2.498 47 A HA 0.861 5.181 4.320 -0.000 0.000 0.298 47 A C -0.694 176.842 177.584 -0.080 0.000 1.075 47 A CA -0.381 51.569 52.037 -0.145 0.000 0.714 47 A CB 1.985 20.922 19.000 -0.105 0.000 1.299 47 A HN 0.922 nan 8.150 nan 0.000 0.407 48 G N -0.583 108.187 108.800 -0.051 0.000 2.870 48 G HA2 0.537 4.497 3.960 -0.000 0.000 0.299 48 G HA3 0.537 4.497 3.960 -0.000 0.000 0.299 48 G C -0.962 173.931 174.900 -0.012 0.000 1.324 48 G CA -0.886 44.198 45.100 -0.026 0.000 0.808 48 G HN 0.805 nan 8.290 nan 0.000 0.535 49 L N 0.844 122.061 121.223 -0.010 0.000 2.559 49 L HA 0.287 4.627 4.340 -0.000 0.000 0.282 49 L C 1.695 178.584 176.870 0.033 0.000 1.232 49 L CA 1.890 56.724 54.840 -0.010 0.000 0.885 49 L CB 0.604 42.655 42.059 -0.012 0.000 1.131 49 L HN 1.450 nan 8.230 nan 0.000 0.498 50 G N 2.120 110.967 108.800 0.078 0.000 2.179 50 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.260 50 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.260 50 G C 0.062 175.101 174.900 0.231 0.000 0.977 50 G CA -0.008 45.188 45.100 0.160 0.000 0.641 50 G HN 0.632 nan 8.290 nan 0.000 0.533 51 D N 0.299 120.783 120.400 0.141 0.000 2.225 51 D HA 0.452 5.092 4.640 -0.000 0.000 0.249 51 D C 0.327 176.688 176.300 0.101 0.000 1.052 51 D CA -0.111 53.968 54.000 0.132 0.000 0.909 51 D CB 1.416 42.249 40.800 0.055 0.000 1.186 51 D HN 0.321 nan 8.370 nan 0.000 0.431 52 K N 2.626 123.088 120.400 0.103 0.000 2.253 52 K HA 0.398 4.718 4.320 -0.000 0.000 0.277 52 K C -0.294 176.322 176.600 0.027 0.000 1.053 52 K CA -0.495 55.772 56.287 -0.033 0.000 0.892 52 K CB 0.310 32.741 32.500 -0.115 0.000 1.102 52 K HN 0.477 nan 8.250 nan 0.000 0.469 53 I N -0.013 120.546 120.570 -0.019 0.000 2.797 53 I HA 0.480 4.650 4.170 -0.000 0.000 0.307 53 I C -0.485 175.630 176.117 -0.004 0.000 1.033 53 I CA -0.817 60.487 61.300 0.007 0.000 1.071 53 I CB 2.240 40.230 38.000 -0.017 0.000 1.255 53 I HN 0.284 nan 8.210 nan 0.000 0.445 54 T N 3.595 118.157 114.554 0.014 0.000 2.882 54 T HA 0.631 4.981 4.350 -0.000 0.000 0.287 54 T C -0.128 174.567 174.700 -0.010 0.000 0.992 54 T CA -0.309 61.794 62.100 0.005 0.000 1.076 54 T CB 1.608 70.488 68.868 0.021 0.000 0.961 54 T HN 0.456 nan 8.240 nan 0.000 0.490 55 V N 1.787 121.690 119.914 -0.018 0.000 3.160 55 V HA 0.814 4.934 4.120 -0.000 0.000 0.310 55 V C -0.419 175.664 176.094 -0.019 0.000 1.181 55 V CA -1.111 61.176 62.300 -0.021 0.000 1.047 55 V CB 2.420 34.224 31.823 -0.031 0.000 1.068 55 V HN 0.980 nan 8.190 nan 0.000 0.441 56 S N 0.054 115.743 115.700 -0.019 0.000 2.526 56 S HA 0.732 5.202 4.470 -0.000 0.000 0.293 56 S C -1.002 173.587 174.600 -0.018 0.000 1.092 56 S CA -0.686 57.504 58.200 -0.017 0.000 0.980 56 S CB 1.744 64.936 63.200 -0.014 0.000 1.048 56 S HN 0.567 nan 8.310 nan 0.000 0.483 57 V N 4.081 123.985 119.914 -0.017 0.000 2.405 57 V HA 0.204 4.324 4.120 -0.000 0.000 0.264 57 V C 1.182 177.268 176.094 -0.014 0.000 1.048 57 V CA -0.023 62.267 62.300 -0.017 0.000 0.966 57 V CB 0.133 31.947 31.823 -0.016 0.000 1.015 57 V HN 1.135 nan 8.190 nan 0.000 0.477 58 T N 4.028 118.573 114.554 -0.014 0.000 2.852 58 T HA 0.076 4.426 4.350 -0.000 0.000 0.256 58 T C 0.680 175.374 174.700 -0.010 0.000 1.038 58 T CA 0.996 63.089 62.100 -0.012 0.000 1.141 58 T CB 0.097 68.958 68.868 -0.012 0.000 0.869 58 T HN 0.533 nan 8.240 nan 0.000 0.439 59 K N 0.096 120.490 120.400 -0.011 0.000 2.375 59 K HA 0.618 4.938 4.320 -0.000 0.000 0.249 59 K C -0.186 176.408 176.600 -0.010 0.000 0.942 59 K CA -0.681 55.601 56.287 -0.009 0.000 0.806 59 K CB 2.544 35.039 32.500 -0.008 0.000 1.227 59 K HN 0.322 nan 8.250 nan 0.000 0.430 60 G N 0.152 108.947 108.800 -0.009 0.000 2.320 60 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.274 60 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.274 60 G C -0.887 174.008 174.900 -0.008 0.000 1.324 60 G CA -0.698 44.397 45.100 -0.009 0.000 0.957 60 G HN 0.611 nan 8.290 nan 0.000 0.481 61 T N -0.084 114.465 114.554 -0.009 0.000 2.928 61 T HA 0.434 4.784 4.350 -0.000 0.000 0.305 61 T C -1.064 173.632 174.700 -0.008 0.000 1.035 61 T CA 0.025 62.120 62.100 -0.008 0.000 1.145 61 T CB 1.401 70.264 68.868 -0.008 0.000 0.963 61 T HN 0.250 nan 8.240 nan 0.000 0.545 62 P HA -0.173 nan 4.420 nan 0.000 0.218 62 P C 1.559 178.855 177.300 -0.007 0.000 1.154 62 P CA 1.206 64.302 63.100 -0.006 0.000 0.872 62 P CB 0.091 31.788 31.700 -0.005 0.000 0.790 63 E N -1.692 118.504 120.200 -0.007 0.000 2.208 63 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 63 E C 1.774 178.369 176.600 -0.009 0.000 0.988 63 E CA 0.958 57.353 56.400 -0.008 0.000 0.828 63 E CB -0.379 29.316 29.700 -0.007 0.000 0.763 63 E HN 0.291 nan 8.360 nan 0.000 0.478 64 M N 0.105 119.699 119.600 -0.010 0.000 2.435 64 M HA 0.047 4.527 4.480 -0.000 0.000 0.265 64 M C 1.057 177.350 176.300 -0.012 0.000 1.104 64 M CA 0.330 55.623 55.300 -0.012 0.000 1.140 64 M CB -0.334 32.258 32.600 -0.013 0.000 1.372 64 M HN -0.124 nan 8.290 nan 0.000 0.456 65 R N 0.901 121.395 120.500 -0.010 0.000 2.640 65 R HA -0.006 4.334 4.340 -0.000 0.000 0.270 65 R C 0.539 176.833 176.300 -0.010 0.000 1.024 65 R CA 0.465 56.559 56.100 -0.010 0.000 1.085 65 R CB 0.379 30.674 30.300 -0.009 0.000 0.963 65 R HN 0.284 nan 8.270 nan 0.000 0.426 66 R N 0.068 120.562 120.500 -0.010 0.000 3.922 66 R HA -0.242 4.098 4.340 -0.000 0.000 0.447 66 R C -0.440 175.854 176.300 -0.010 0.000 1.035 66 R CA 1.268 57.362 56.100 -0.009 0.000 1.289 66 R CB -0.986 29.309 30.300 -0.008 0.000 1.906 66 R HN 0.701 nan 8.270 nan 0.000 0.540 67 Q N 0.937 120.730 119.800 -0.011 0.000 2.293 67 Q HA 0.336 4.676 4.340 -0.000 0.000 0.251 67 Q C -0.280 175.712 176.000 -0.013 0.000 0.930 67 Q CA -0.113 55.683 55.803 -0.012 0.000 0.893 67 Q CB 1.785 30.515 28.738 -0.013 0.000 1.215 67 Q HN -0.077 nan 8.270 nan 0.000 0.425 68 V N 5.475 125.382 119.914 -0.011 0.000 2.334 68 V HA 0.296 4.416 4.120 -0.000 0.000 0.267 68 V C 0.006 176.092 176.094 -0.014 0.000 1.040 68 V CA -0.046 62.247 62.300 -0.011 0.000 0.866 68 V CB 0.151 31.970 31.823 -0.007 0.000 1.019 68 V HN 0.577 nan 8.190 nan 0.000 0.468 69 L N 3.360 124.572 121.223 -0.019 0.000 2.267 69 L HA 0.713 5.053 4.340 -0.000 0.000 0.264 69 L C -0.096 176.755 176.870 -0.031 0.000 1.021 69 L CA -0.894 53.930 54.840 -0.026 0.000 0.861 69 L CB 1.818 43.858 42.059 -0.032 0.000 1.443 69 L HN 0.425 nan 8.230 nan 0.000 0.475 70 E N -0.499 119.674 120.200 -0.045 0.000 2.221 70 E HA 0.793 5.143 4.350 -0.000 0.000 0.268 70 E C -1.324 175.220 176.600 -0.093 0.000 0.933 70 E CA -0.497 55.866 56.400 -0.061 0.000 0.809 70 E CB 2.258 31.918 29.700 -0.067 0.000 1.190 70 E HN 0.645 nan 8.360 nan 0.000 0.406 71 A N 1.583 124.331 122.820 -0.119 0.000 2.557 71 A HA 0.644 4.964 4.320 -0.000 0.000 0.292 71 A C -1.708 175.745 177.584 -0.218 0.000 1.139 71 A CA -0.588 51.356 52.037 -0.155 0.000 0.665 71 A CB 1.433 20.368 19.000 -0.107 0.000 1.285 71 A HN 0.345 nan 8.150 nan 0.000 0.433 72 V N 0.487 120.257 119.914 -0.240 0.000 2.588 72 V HA 0.430 4.550 4.120 -0.000 0.000 0.304 72 V C -0.428 175.587 176.094 -0.131 0.000 1.042 72 V CA -0.626 61.513 62.300 -0.268 0.000 0.877 72 V CB 1.805 33.314 31.823 -0.524 0.000 0.996 72 V HN 0.740 nan 8.190 nan 0.000 0.425 73 V N 5.922 125.794 119.914 -0.070 0.000 2.415 73 V HA 0.088 4.208 4.120 -0.000 0.000 0.267 73 V C 0.913 176.967 176.094 -0.067 0.000 1.042 73 V CA 0.336 62.599 62.300 -0.062 0.000 1.000 73 V CB 1.113 32.911 31.823 -0.041 0.000 1.015 73 V HN 0.743 nan 8.190 nan 0.000 0.478 74 V N 5.499 125.344 119.914 -0.115 0.000 3.471 74 V HA 0.265 4.385 4.120 -0.000 0.000 0.258 74 V C 0.824 176.706 176.094 -0.353 0.000 1.192 74 V CA 0.787 62.991 62.300 -0.159 0.000 1.116 74 V CB -0.205 31.541 31.823 -0.127 0.000 0.792 74 V HN 0.852 nan 8.190 nan 0.000 0.459 75 R N 0.104 120.374 120.500 -0.384 0.000 2.629 75 R HA 0.580 4.920 4.340 -0.000 0.000 0.266 75 R C -1.472 174.636 176.300 -0.319 0.000 1.051 75 R CA -0.539 55.146 56.100 -0.691 0.000 0.895 75 R CB 2.098 31.984 30.300 -0.690 0.000 1.246 75 R HN 0.384 nan 8.270 nan 0.000 0.459 76 Q N 1.005 120.682 119.800 -0.205 0.000 2.435 76 Q HA 0.451 4.791 4.340 -0.000 0.000 0.282 76 Q C -0.352 175.734 176.000 0.143 0.000 1.020 76 Q CA -1.100 54.700 55.803 -0.004 0.000 0.820 76 Q CB 2.242 30.979 28.738 -0.002 0.000 1.436 76 Q HN 0.450 nan 8.270 nan 0.000 0.395 77 R N 0.371 120.934 120.500 0.105 0.000 2.090 77 R HA 0.006 4.346 4.340 -0.000 0.000 0.228 77 R C 0.266 176.625 176.300 0.098 0.000 1.110 77 R CA 0.823 56.991 56.100 0.113 0.000 0.973 77 R CB -0.059 30.281 30.300 0.067 0.000 0.869 77 R HN 0.451 nan 8.270 nan 0.000 0.440 78 K N 1.977 122.422 120.400 0.074 0.000 2.382 78 K HA 0.071 4.391 4.320 -0.000 0.000 0.275 78 K C -2.441 174.207 176.600 0.079 0.000 1.009 78 K CA -1.716 54.606 56.287 0.059 0.000 0.970 78 K CB 0.547 33.071 32.500 0.039 0.000 0.934 78 K HN -0.218 nan 8.250 nan 0.000 0.479 79 P HA 0.112 nan 4.420 nan 0.000 0.270 79 P C -0.836 176.500 177.300 0.060 0.000 1.223 79 P CA -0.038 63.095 63.100 0.055 0.000 0.785 79 P CB 0.372 32.089 31.700 0.027 0.000 0.923 80 I N -2.040 118.568 120.570 0.064 0.000 2.730 80 I HA 0.652 4.822 4.170 -0.000 0.000 0.298 80 I C -0.626 175.515 176.117 0.041 0.000 1.089 80 I CA -1.449 59.887 61.300 0.060 0.000 1.041 80 I CB 2.888 40.943 38.000 0.091 0.000 1.235 80 I HN 0.105 nan 8.210 nan 0.000 0.423 81 R N 4.495 125.014 120.500 0.031 0.000 2.294 81 R HA 0.548 4.888 4.340 -0.000 0.000 0.319 81 R C -0.792 175.520 176.300 0.021 0.000 0.984 81 R CA -0.605 55.508 56.100 0.021 0.000 0.861 81 R CB 1.236 31.546 30.300 0.016 0.000 1.104 81 R HN 0.770 nan 8.270 nan 0.000 0.451 82 R N 4.321 124.830 120.500 0.016 0.000 2.500 82 R HA 0.219 4.559 4.340 -0.000 0.000 0.277 82 R C -1.718 174.587 176.300 0.009 0.000 1.026 82 R CA -1.979 54.129 56.100 0.014 0.000 1.058 82 R CB 0.971 31.279 30.300 0.013 0.000 1.078 82 R HN 0.497 nan 8.270 nan 0.000 0.509 83 P HA -0.264 nan 4.420 nan 0.000 0.219 83 P C 0.414 177.716 177.300 0.003 0.000 1.151 83 P CA 1.547 64.650 63.100 0.005 0.000 0.850 83 P CB 0.081 31.784 31.700 0.004 0.000 0.784 84 D N -2.219 118.183 120.400 0.002 0.000 2.319 84 D HA 0.044 4.684 4.640 -0.000 0.000 0.230 84 D C 1.419 177.719 176.300 -0.000 0.000 1.094 84 D CA 0.660 54.660 54.000 0.000 0.000 0.856 84 D CB -0.693 40.106 40.800 -0.001 0.000 0.915 84 D HN 0.273 nan 8.370 nan 0.000 0.517 85 G N 0.113 108.914 108.800 0.001 0.000 2.253 85 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.251 85 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.251 85 G C 0.567 175.467 174.900 -0.000 0.000 0.998 85 G CA 0.454 45.555 45.100 0.001 0.000 0.621 85 G HN 0.486 nan 8.290 nan 0.000 0.524 86 T N 3.185 117.737 114.554 -0.003 0.000 2.926 86 T HA 0.529 4.879 4.350 -0.000 0.000 0.307 86 T C 0.680 175.377 174.700 -0.006 0.000 1.059 86 T CA -0.059 62.037 62.100 -0.007 0.000 1.122 86 T CB 1.103 69.963 68.868 -0.012 0.000 0.972 86 T HN 0.345 nan 8.240 nan 0.000 0.545 87 R N 1.142 121.636 120.500 -0.010 0.000 2.573 87 R HA 0.732 5.072 4.340 -0.000 0.000 0.272 87 R C -0.876 175.409 176.300 -0.025 0.000 1.009 87 R CA -0.693 55.402 56.100 -0.007 0.000 1.059 87 R CB 1.305 31.602 30.300 -0.005 0.000 1.112 87 R HN 0.396 nan 8.270 nan 0.000 0.517 88 V N 1.998 121.901 119.914 -0.019 0.000 2.808 88 V HA 0.445 4.565 4.120 -0.000 0.000 0.308 88 V C -0.550 175.508 176.094 -0.060 0.000 1.099 88 V CA -0.891 61.362 62.300 -0.077 0.000 0.920 88 V CB 2.376 34.159 31.823 -0.067 0.000 1.014 88 V HN 0.779 nan 8.190 nan 0.000 0.425 89 K N 2.797 123.089 120.400 -0.179 0.000 2.512 89 K HA 0.795 5.115 4.320 -0.000 0.000 0.263 89 K C -1.792 174.636 176.600 -0.286 0.000 0.966 89 K CA -0.728 55.521 56.287 -0.063 0.000 0.851 89 K CB 2.459 34.959 32.500 0.000 0.000 1.395 89 K HN 0.286 nan 8.250 nan 0.000 0.440 90 F N 0.427 120.379 119.950 0.004 0.000 2.572 90 F HA 0.287 4.814 4.527 -0.000 0.000 0.342 90 F C 1.737 177.538 175.800 0.003 0.000 1.064 90 F CA -0.986 57.016 58.000 0.004 0.000 1.008 90 F CB 1.134 40.137 39.000 0.005 0.000 1.303 90 F HN 0.754 nan 8.300 nan 0.000 0.492 91 E N 0.439 120.758 120.200 0.199 0.000 2.285 91 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 91 E C -0.470 176.188 176.600 0.098 0.000 0.997 91 E CA 0.953 57.417 56.400 0.107 0.000 0.845 91 E CB -0.133 29.614 29.700 0.079 0.000 0.782 91 E HN 0.777 nan 8.360 nan 0.000 0.491 92 D N -1.329 119.144 120.400 0.122 0.000 2.825 92 D HA 0.153 4.793 4.640 -0.000 0.000 0.327 92 D C -0.739 175.588 176.300 0.045 0.000 1.277 92 D CA -0.723 53.317 54.000 0.066 0.000 0.950 92 D CB -0.049 40.776 40.800 0.041 0.000 1.438 92 D HN -0.198 nan 8.370 nan 0.000 0.526 93 N N -0.630 118.075 118.700 0.008 0.000 2.392 93 N HA 0.671 5.411 4.740 -0.000 0.000 0.283 93 N C -1.038 174.445 175.510 -0.044 0.000 1.003 93 N CA -0.392 52.643 53.050 -0.025 0.000 0.892 93 N CB 1.884 40.361 38.487 -0.016 0.000 1.193 93 N HN 0.648 nan 8.380 nan 0.000 0.487 94 A N 0.819 123.589 122.820 -0.082 0.000 2.572 94 A HA 0.904 5.224 4.320 -0.000 0.000 0.295 94 A C -1.402 176.128 177.584 -0.090 0.000 1.072 94 A CA -0.633 51.358 52.037 -0.077 0.000 0.691 94 A CB 1.724 20.680 19.000 -0.075 0.000 1.291 94 A HN 0.661 nan 8.150 nan 0.000 0.404 95 A N 0.190 122.966 122.820 -0.074 0.000 2.556 95 A HA 0.775 5.095 4.320 -0.000 0.000 0.294 95 A C -1.392 176.147 177.584 -0.076 0.000 1.091 95 A CA -0.515 51.474 52.037 -0.080 0.000 0.704 95 A CB 1.565 20.521 19.000 -0.074 0.000 1.300 95 A HN 1.510 nan 8.150 nan 0.000 0.406 96 V N 2.544 122.403 119.914 -0.091 0.000 2.444 96 V HA 0.316 4.436 4.120 -0.000 0.000 0.294 96 V C 0.045 176.077 176.094 -0.104 0.000 1.022 96 V CA -0.351 61.897 62.300 -0.085 0.000 0.850 96 V CB 1.310 33.085 31.823 -0.080 0.000 0.992 96 V HN 0.764 nan 8.190 nan 0.000 0.426 97 I N 4.654 125.175 120.570 -0.082 0.000 2.775 97 I HA 0.088 4.258 4.170 -0.000 0.000 0.290 97 I C 0.117 176.175 176.117 -0.098 0.000 1.203 97 I CA 0.795 62.045 61.300 -0.083 0.000 1.433 97 I CB 0.566 38.530 38.000 -0.059 0.000 1.354 97 I HN 0.324 nan 8.210 nan 0.000 0.579 98 V N 5.349 125.193 119.914 -0.117 0.000 3.126 98 V HA 0.360 4.480 4.120 -0.000 0.000 0.314 98 V C -0.605 175.432 176.094 -0.096 0.000 1.138 98 V CA -0.501 61.722 62.300 -0.128 0.000 1.034 98 V CB 2.496 34.189 31.823 -0.216 0.000 1.075 98 V HN 0.960 nan 8.190 nan 0.000 0.442 99 D N 0.142 120.494 120.400 -0.080 0.000 2.595 99 D HA 0.295 4.935 4.640 -0.000 0.000 0.268 99 D C 0.814 177.081 176.300 -0.056 0.000 1.181 99 D CA -0.318 53.648 54.000 -0.056 0.000 1.085 99 D CB 0.484 41.261 40.800 -0.038 0.000 1.186 99 D HN 0.478 nan 8.370 nan 0.000 0.621 100 E N -0.723 119.455 120.200 -0.035 0.000 2.097 100 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 100 E C 1.157 177.742 176.600 -0.025 0.000 1.000 100 E CA 1.175 57.560 56.400 -0.026 0.000 0.804 100 E CB -0.241 29.451 29.700 -0.012 0.000 0.740 100 E HN 0.392 nan 8.360 nan 0.000 0.454 101 N N 0.554 119.241 118.700 -0.021 0.000 2.467 101 N HA -0.051 4.689 4.740 -0.000 0.000 0.184 101 N C -0.336 175.167 175.510 -0.012 0.000 1.106 101 N CA 0.450 53.494 53.050 -0.010 0.000 0.892 101 N CB 0.372 38.857 38.487 -0.004 0.000 0.969 101 N HN 0.238 nan 8.380 nan 0.000 0.454 102 E N -0.062 120.111 120.200 -0.046 0.000 3.057 102 E HA -0.112 4.238 4.350 -0.000 0.000 0.296 102 E C -1.288 175.278 176.600 -0.056 0.000 0.943 102 E CA 0.331 56.683 56.400 -0.080 0.000 0.965 102 E CB -1.412 28.277 29.700 -0.018 0.000 1.485 102 E HN 0.344 nan 8.360 nan 0.000 0.417 103 D N 1.783 122.158 120.400 -0.042 0.000 2.198 103 D HA 0.205 4.845 4.640 -0.000 0.000 0.245 103 D C -2.105 174.168 176.300 -0.045 0.000 1.079 103 D CA -1.634 52.349 54.000 -0.028 0.000 0.854 103 D CB 1.047 41.838 40.800 -0.015 0.000 1.148 103 D HN -0.091 nan 8.370 nan 0.000 0.456 104 P HA -0.063 nan 4.420 nan 0.000 0.263 104 P C 0.703 177.979 177.300 -0.039 0.000 1.175 104 P CA -0.009 63.062 63.100 -0.049 0.000 0.761 104 P CB 1.187 32.864 31.700 -0.037 0.000 0.794 105 R N 2.614 123.088 120.500 -0.044 0.000 2.148 105 R HA -0.019 4.321 4.340 -0.000 0.000 0.227 105 R C 1.184 177.468 176.300 -0.027 0.000 1.103 105 R CA 1.248 57.328 56.100 -0.034 0.000 0.983 105 R CB -0.294 29.984 30.300 -0.037 0.000 0.874 105 R HN 0.644 nan 8.270 nan 0.000 0.451 106 G N -1.651 107.132 108.800 -0.027 0.000 2.568 106 G HA2 0.209 4.169 3.960 -0.000 0.000 0.293 106 G HA3 0.209 4.169 3.960 -0.000 0.000 0.293 106 G C 0.119 175.010 174.900 -0.016 0.000 1.347 106 G CA -0.258 44.830 45.100 -0.021 0.000 1.039 106 G HN 0.120 nan 8.290 nan 0.000 0.523 107 T N -0.338 114.209 114.554 -0.012 0.000 3.018 107 T HA 0.242 4.592 4.350 -0.000 0.000 0.246 107 T C 0.356 175.052 174.700 -0.007 0.000 1.026 107 T CA 0.562 62.657 62.100 -0.009 0.000 1.081 107 T CB 0.148 69.012 68.868 -0.007 0.000 0.970 107 T HN 0.526 nan 8.240 nan 0.000 0.475 108 E N 0.799 120.994 120.200 -0.008 0.000 2.293 108 E HA 0.553 4.903 4.350 -0.000 0.000 0.270 108 E C -1.406 175.190 176.600 -0.008 0.000 0.879 108 E CA -0.595 55.802 56.400 -0.005 0.000 0.756 108 E CB 2.397 32.095 29.700 -0.003 0.000 1.208 108 E HN 0.116 nan 8.360 nan 0.000 0.428 109 L N 2.512 123.732 121.223 -0.005 0.000 2.282 109 L HA 0.433 4.773 4.340 -0.000 0.000 0.288 109 L C -0.182 176.686 176.870 -0.002 0.000 1.033 109 L CA -0.799 54.036 54.840 -0.008 0.000 0.807 109 L CB 0.928 42.984 42.059 -0.006 0.000 1.209 109 L HN 0.328 nan 8.230 nan 0.000 0.423 110 K N 2.642 123.039 120.400 -0.005 0.000 2.227 110 K HA 0.624 4.944 4.320 -0.000 0.000 0.280 110 K C 0.371 176.975 176.600 0.006 0.000 1.041 110 K CA -0.245 56.043 56.287 0.001 0.000 0.905 110 K CB 1.552 34.051 32.500 -0.001 0.000 1.068 110 K HN 0.823 nan 8.250 nan 0.000 0.470 111 G N 3.542 112.352 108.800 0.017 0.000 2.795 111 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.664 111 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.664 111 G C -2.693 172.232 174.900 0.042 0.000 1.381 111 G CA -1.146 43.974 45.100 0.032 0.000 0.853 111 G HN 0.452 nan 8.290 nan 0.000 0.545 112 P HA 0.609 nan 4.420 nan 0.000 0.273 112 P C 0.003 177.354 177.300 0.086 0.000 1.250 112 P CA -0.109 63.055 63.100 0.107 0.000 0.793 112 P CB 0.812 32.617 31.700 0.176 0.000 1.011 113 I N -0.997 119.633 120.570 0.100 0.000 2.827 113 I HA 0.378 4.548 4.170 -0.000 0.000 0.298 113 I C -0.119 176.063 176.117 0.108 0.000 1.235 113 I CA -1.394 59.924 61.300 0.030 0.000 1.021 113 I CB 2.255 40.264 38.000 0.015 0.000 1.259 113 I HN 0.317 nan 8.210 nan 0.000 0.427 114 A N 4.099 126.952 122.820 0.054 0.000 2.440 114 A HA 0.303 4.623 4.320 -0.000 0.000 0.251 114 A C 1.318 178.961 177.584 0.097 0.000 1.089 114 A CA -0.275 51.865 52.037 0.171 0.000 0.779 114 A CB 0.309 19.392 19.000 0.138 0.000 1.022 114 A HN 0.968 nan 8.150 nan 0.000 0.492 115 R N 1.461 122.022 120.500 0.100 0.000 2.091 115 R HA -0.201 4.139 4.340 -0.000 0.000 0.238 115 R C 0.886 177.207 176.300 0.035 0.000 1.136 115 R CA 2.039 58.173 56.100 0.057 0.000 0.959 115 R CB -0.451 29.878 30.300 0.049 0.000 0.856 115 R HN 0.671 nan 8.270 nan 0.000 0.437 116 E N 0.940 121.163 120.200 0.038 0.000 2.219 116 E HA -0.130 4.220 4.350 -0.000 0.000 0.198 116 E C 1.954 178.544 176.600 -0.016 0.000 0.998 116 E CA 1.533 57.939 56.400 0.009 0.000 0.818 116 E CB -0.102 29.610 29.700 0.021 0.000 0.741 116 E HN 0.242 nan 8.360 nan 0.000 0.477 117 V N 0.559 120.481 119.914 0.013 0.000 2.594 117 V HA -0.259 3.861 4.120 -0.000 0.000 0.253 117 V C 2.179 178.270 176.094 -0.004 0.000 1.069 117 V CA 1.526 63.845 62.300 0.031 0.000 1.082 117 V CB -0.896 30.983 31.823 0.092 0.000 0.680 117 V HN 0.347 nan 8.190 nan 0.000 0.469 118 A N -0.452 122.368 122.820 0.000 0.000 1.865 118 A HA -0.301 4.019 4.320 -0.000 0.000 0.217 118 A C 2.128 179.673 177.584 -0.064 0.000 1.191 118 A CA 1.810 53.843 52.037 -0.007 0.000 0.623 118 A CB -0.613 18.390 19.000 0.004 0.000 0.826 118 A HN 0.561 nan 8.150 nan 0.000 0.444 119 Q N -1.358 118.394 119.800 -0.081 0.000 2.576 119 Q HA -0.106 4.234 4.340 -0.000 0.000 0.218 119 Q C 1.785 177.665 176.000 -0.201 0.000 0.983 119 Q CA 0.861 56.600 55.803 -0.107 0.000 0.920 119 Q CB -0.048 28.641 28.738 -0.082 0.000 0.973 119 Q HN 0.605 nan 8.270 nan 0.000 0.528 120 R N -1.823 118.474 120.500 -0.338 0.000 2.428 120 R HA 0.157 4.497 4.340 -0.000 0.000 0.193 120 R C -0.313 175.544 176.300 -0.740 0.000 0.852 120 R CA 0.087 55.777 56.100 -0.684 0.000 1.055 120 R CB 0.943 30.527 30.300 -1.193 0.000 1.343 120 R HN 0.021 nan 8.270 nan 0.000 0.655 121 F N 0.253 120.191 119.950 -0.020 0.000 2.550 121 F HA 0.332 4.859 4.527 -0.000 0.000 0.348 121 F C 1.279 177.068 175.800 -0.018 0.000 1.219 121 F CA -0.863 57.123 58.000 -0.024 0.000 1.203 121 F CB 1.395 40.376 39.000 -0.032 0.000 1.436 121 F HN 0.086 nan 8.300 nan 0.000 0.541 122 G N 1.240 110.099 108.800 0.098 0.000 2.586 122 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.218 122 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.218 122 G C 1.866 176.804 174.900 0.065 0.000 1.216 122 G CA 1.455 46.590 45.100 0.058 0.000 0.786 122 G HN 0.561 nan 8.290 nan 0.000 0.583 123 S N 0.081 115.820 115.700 0.065 0.000 2.420 123 S HA -0.130 4.340 4.470 -0.000 0.000 0.237 123 S C 2.235 176.860 174.600 0.042 0.000 1.023 123 S CA 1.686 59.912 58.200 0.043 0.000 0.991 123 S CB -0.472 62.747 63.200 0.032 0.000 0.792 123 S HN 0.159 nan 8.310 nan 0.000 0.488 124 V N 2.109 122.064 119.914 0.069 0.000 2.379 124 V HA -0.013 4.107 4.120 -0.000 0.000 0.245 124 V C 3.115 179.239 176.094 0.050 0.000 1.044 124 V CA 1.459 63.789 62.300 0.050 0.000 1.036 124 V CB -1.442 30.426 31.823 0.075 0.000 0.664 124 V HN 0.670 nan 8.190 nan 0.000 0.453 125 A N 0.908 123.768 122.820 0.067 0.000 1.873 125 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 125 A C 2.307 179.910 177.584 0.032 0.000 1.186 125 A CA 1.884 53.950 52.037 0.048 0.000 0.616 125 A CB -0.815 18.212 19.000 0.046 0.000 0.823 125 A HN 0.674 nan 8.150 nan 0.000 0.442 126 S N -0.816 114.901 115.700 0.029 0.000 2.805 126 S HA 0.402 4.872 4.470 -0.000 0.000 0.230 126 S C 0.935 175.545 174.600 0.017 0.000 0.968 126 S CA 0.700 58.912 58.200 0.021 0.000 0.976 126 S CB -0.172 63.039 63.200 0.018 0.000 0.787 126 S HN 0.969 nan 8.310 nan 0.000 0.533 127 A N -0.229 122.601 122.820 0.017 0.000 2.551 127 A HA 0.787 5.107 4.320 -0.000 0.000 0.252 127 A C 0.881 178.472 177.584 0.011 0.000 1.199 127 A CA 0.160 52.204 52.037 0.011 0.000 0.972 127 A CB -0.027 18.977 19.000 0.007 0.000 1.153 127 A HN 0.735 nan 8.150 nan 0.000 0.559 128 A N -0.066 122.763 122.820 0.016 0.000 2.371 128 A HA 0.513 4.833 4.320 -0.000 0.000 0.257 128 A C 1.193 178.787 177.584 0.018 0.000 1.089 128 A CA 0.655 52.703 52.037 0.018 0.000 0.794 128 A CB 0.157 19.172 19.000 0.025 0.000 1.029 128 A HN 0.235 nan 8.150 nan 0.000 0.488 129 T N 1.713 116.278 114.554 0.019 0.000 2.866 129 T HA 0.153 4.503 4.350 -0.000 0.000 0.250 129 T C 0.595 175.310 174.700 0.024 0.000 1.033 129 T CA 1.119 63.230 62.100 0.019 0.000 1.145 129 T CB -0.164 68.715 68.868 0.018 0.000 0.866 129 T HN 0.639 nan 8.240 nan 0.000 0.434 130 M N 0.977 120.596 119.600 0.032 0.000 2.393 130 M HA 0.521 5.001 4.480 -0.000 0.000 0.316 130 M C -1.349 174.982 176.300 0.052 0.000 1.087 130 M CA -0.377 54.947 55.300 0.040 0.000 0.937 130 M CB 2.830 35.457 32.600 0.046 0.000 1.668 130 M HN -0.004 nan 8.290 nan 0.000 0.438 131 I N 3.371 123.972 120.570 0.051 0.000 2.466 131 I HA 0.379 4.549 4.170 -0.000 0.000 0.279 131 I C -0.437 175.720 176.117 0.066 0.000 1.033 131 I CA -0.721 60.616 61.300 0.062 0.000 1.123 131 I CB 1.299 39.327 38.000 0.046 0.000 1.237 131 I HN 0.433 nan 8.210 nan 0.000 0.460 132 V N 0.000 119.973 119.914 0.099 0.000 2.409 132 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 132 V CA 0.000 62.348 62.300 0.081 0.000 1.235 132 V CB 0.000 31.872 31.823 0.081 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556