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 3id5_1_C DATA FIRST_RESID 7 DATA SEQUENCE ASYVKFEVPQ DLADKVLEAV RKAKESGKIK KGTNETTKAV ERGQAKLVII DATA SEQUENCE AEDVQPEEIV AHLPLLCDEK KIPYVYVSSK KALGEACGLQ VATASAAILE DATA SEQUENCE PGEAKDLVDE IIKRVNEIKG 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.455 177.584 -0.215 0.000 1.274 7 A CA 0.000 51.927 52.037 -0.183 0.000 0.836 7 A CB 0.000 18.762 19.000 -0.396 0.000 0.831 8 S N 0.380 116.031 115.700 -0.082 0.000 2.503 8 S HA 0.006 4.476 4.470 0.000 0.000 0.217 8 S C 1.233 175.818 174.600 -0.025 0.000 0.999 8 S CA 1.137 59.309 58.200 -0.046 0.000 0.914 8 S CB -0.674 62.539 63.200 0.023 0.000 0.782 8 S HN 1.644 nan 8.310 nan 0.000 0.520 9 Y N 0.940 121.194 120.300 -0.078 0.000 2.490 9 Y HA 0.580 5.130 4.550 0.000 0.000 0.281 9 Y C 0.139 175.966 175.900 -0.122 0.000 1.174 9 Y CA -0.732 57.335 58.100 -0.055 0.000 1.295 9 Y CB -0.460 37.992 38.460 -0.013 0.000 1.062 9 Y HN 0.025 nan 8.280 nan 0.000 0.522 10 V N 2.807 122.307 119.914 -0.690 0.000 2.387 10 V HA 0.082 4.202 4.120 0.000 0.000 0.260 10 V C 0.801 176.587 176.094 -0.513 0.000 1.054 10 V CA -0.279 61.427 62.300 -0.989 0.000 0.967 10 V CB 0.932 32.100 31.823 -1.092 0.000 1.036 10 V HN 0.208 nan 8.190 nan 0.000 0.481 11 K N 4.310 124.504 120.400 -0.344 0.000 2.103 11 K HA 0.097 4.417 4.320 0.000 0.000 0.204 11 K C 0.244 176.833 176.600 -0.018 0.000 1.052 11 K CA 1.190 57.434 56.287 -0.072 0.000 0.945 11 K CB 0.064 32.677 32.500 0.188 0.000 0.722 11 K HN 0.715 nan 8.250 nan 0.000 0.443 12 F N -1.359 118.608 119.950 0.027 0.000 2.599 12 F HA 0.534 5.061 4.527 0.000 0.000 0.311 12 F C -0.539 175.239 175.800 -0.037 0.000 1.076 12 F CA -1.960 56.043 58.000 0.005 0.000 0.937 12 F CB 0.947 39.968 39.000 0.034 0.000 1.282 12 F HN -0.346 nan 8.300 nan 0.000 0.460 13 E N 1.172 121.487 120.200 0.192 0.000 2.324 13 E HA 0.462 4.812 4.350 0.000 0.000 0.271 13 E C -1.307 175.408 176.600 0.191 0.000 1.028 13 E CA -0.152 56.308 56.400 0.099 0.000 0.890 13 E CB 1.028 30.760 29.700 0.052 0.000 1.004 13 E HN 0.597 nan 8.360 nan 0.000 0.431 14 V N 7.472 127.469 119.914 0.138 0.000 2.357 14 V HA 0.363 4.483 4.120 0.000 0.000 0.284 14 V C -1.955 174.190 176.094 0.085 0.000 1.018 14 V CA -1.746 60.654 62.300 0.166 0.000 0.841 14 V CB 1.207 33.160 31.823 0.216 0.000 0.991 14 V HN 0.784 nan 8.190 nan 0.000 0.437 15 P HA 0.249 nan 4.420 nan 0.000 0.272 15 P C 0.500 177.824 177.300 0.039 0.000 1.223 15 P CA -0.306 62.818 63.100 0.040 0.000 0.784 15 P CB 0.712 32.429 31.700 0.029 0.000 0.923 16 Q N 0.105 119.922 119.800 0.027 0.000 2.297 16 Q HA -0.121 4.219 4.340 0.000 0.000 0.204 16 Q C 1.157 177.171 176.000 0.024 0.000 0.962 16 Q CA 1.011 56.830 55.803 0.025 0.000 0.879 16 Q CB -0.063 28.686 28.738 0.017 0.000 0.947 16 Q HN 0.485 nan 8.270 nan 0.000 0.462 17 D N 0.472 120.884 120.400 0.020 0.000 2.117 17 D HA -0.128 4.512 4.640 0.000 0.000 0.198 17 D C 1.734 178.045 176.300 0.019 0.000 0.982 17 D CA 0.845 54.855 54.000 0.016 0.000 0.828 17 D CB 0.097 40.903 40.800 0.011 0.000 0.967 17 D HN 0.148 nan 8.370 nan 0.000 0.464 18 L N 0.832 122.070 121.223 0.024 0.000 2.217 18 L HA 0.054 4.394 4.340 0.000 0.000 0.211 18 L C 2.095 178.989 176.870 0.039 0.000 1.107 18 L CA 0.979 55.835 54.840 0.027 0.000 0.783 18 L CB -0.449 41.627 42.059 0.029 0.000 0.919 18 L HN -0.108 nan 8.230 nan 0.000 0.442 19 A N -0.910 121.938 122.820 0.046 0.000 1.898 19 A HA -0.176 4.144 4.320 0.000 0.000 0.216 19 A C 1.935 179.543 177.584 0.040 0.000 1.181 19 A CA 1.852 53.921 52.037 0.053 0.000 0.620 19 A CB -0.546 18.487 19.000 0.054 0.000 0.819 19 A HN 0.472 nan 8.150 nan 0.000 0.442 20 D N -0.623 119.795 120.400 0.030 0.000 2.249 20 D HA -0.013 4.627 4.640 0.000 0.000 0.205 20 D C 1.757 178.069 176.300 0.020 0.000 0.962 20 D CA 0.821 54.835 54.000 0.023 0.000 0.860 20 D CB -0.141 40.671 40.800 0.019 0.000 0.955 20 D HN 0.448 nan 8.370 nan 0.000 0.505 21 K N 0.333 120.745 120.400 0.019 0.000 2.288 21 K HA 0.004 4.324 4.320 0.000 0.000 0.201 21 K C 1.969 178.579 176.600 0.016 0.000 1.048 21 K CA 0.191 56.487 56.287 0.015 0.000 0.956 21 K CB 0.398 32.905 32.500 0.011 0.000 0.746 21 K HN -0.035 nan 8.250 nan 0.000 0.461 22 V N 1.568 121.495 119.914 0.023 0.000 2.323 22 V HA -0.200 3.920 4.120 0.000 0.000 0.244 22 V C 2.113 178.221 176.094 0.023 0.000 1.041 22 V CA 1.382 63.697 62.300 0.025 0.000 1.025 22 V CB -0.274 31.571 31.823 0.036 0.000 0.656 22 V HN 0.252 nan 8.190 nan 0.000 0.451 23 L N -0.227 121.011 121.223 0.025 0.000 2.042 23 L HA -0.235 4.105 4.340 0.000 0.000 0.210 23 L C 2.531 179.412 176.870 0.017 0.000 1.076 23 L CA 1.827 56.681 54.840 0.023 0.000 0.749 23 L CB -0.573 41.500 42.059 0.024 0.000 0.893 23 L HN 0.392 nan 8.230 nan 0.000 0.432 24 E N -0.294 119.915 120.200 0.015 0.000 2.204 24 E HA -0.164 4.186 4.350 0.000 0.000 0.194 24 E C 2.246 178.852 176.600 0.010 0.000 0.989 24 E CA 0.888 57.295 56.400 0.012 0.000 0.824 24 E CB -0.104 29.602 29.700 0.010 0.000 0.756 24 E HN 0.509 nan 8.360 nan 0.000 0.477 25 A N 0.746 123.573 122.820 0.011 0.000 2.014 25 A HA -0.092 4.228 4.320 0.000 0.000 0.218 25 A C 2.372 179.961 177.584 0.010 0.000 1.163 25 A CA 0.849 52.892 52.037 0.009 0.000 0.652 25 A CB -0.193 18.812 19.000 0.009 0.000 0.808 25 A HN 0.113 nan 8.150 nan 0.000 0.449 26 V N -0.392 119.529 119.914 0.012 0.000 2.446 26 V HA -0.154 3.966 4.120 0.000 0.000 0.244 26 V C 2.422 178.522 176.094 0.010 0.000 1.039 26 V CA 1.650 63.957 62.300 0.012 0.000 1.045 26 V CB -0.899 30.933 31.823 0.014 0.000 0.681 26 V HN 0.466 nan 8.190 nan 0.000 0.459 27 R N 0.602 121.109 120.500 0.011 0.000 2.091 27 R HA -0.164 4.176 4.340 0.000 0.000 0.238 27 R C 2.391 178.695 176.300 0.008 0.000 1.136 27 R CA 1.577 57.683 56.100 0.009 0.000 0.959 27 R CB -0.339 29.967 30.300 0.010 0.000 0.856 27 R HN 0.493 nan 8.270 nan 0.000 0.437 28 K N -0.065 120.339 120.400 0.007 0.000 2.211 28 K HA -0.028 4.292 4.320 0.000 0.000 0.203 28 K C 1.786 178.390 176.600 0.006 0.000 1.050 28 K CA 1.140 57.431 56.287 0.006 0.000 0.945 28 K CB 0.081 32.585 32.500 0.005 0.000 0.732 28 K HN 0.142 nan 8.250 nan 0.000 0.451 29 A N 0.905 123.728 122.820 0.006 0.000 2.238 29 A HA -0.018 4.302 4.320 0.000 0.000 0.208 29 A C 1.461 179.049 177.584 0.006 0.000 1.177 29 A CA 0.701 52.742 52.037 0.006 0.000 0.804 29 A CB -0.004 19.000 19.000 0.006 0.000 0.823 29 A HN 0.110 nan 8.150 nan 0.000 0.482 30 K N -0.468 119.936 120.400 0.006 0.000 2.400 30 K HA 0.066 4.386 4.320 0.000 0.000 0.194 30 K C 0.791 177.394 176.600 0.005 0.000 1.033 30 K CA 0.953 57.244 56.287 0.006 0.000 1.021 30 K CB 0.201 32.705 32.500 0.007 0.000 0.808 30 K HN 0.531 nan 8.250 nan 0.000 0.505 31 E N -1.376 118.827 120.200 0.005 0.000 2.676 31 E HA 0.033 4.383 4.350 0.000 0.000 0.225 31 E C 0.535 177.138 176.600 0.004 0.000 0.944 31 E CA 0.063 56.466 56.400 0.004 0.000 1.156 31 E CB 1.194 30.897 29.700 0.004 0.000 1.117 31 E HN 0.167 nan 8.360 nan 0.000 0.523 32 S N -1.392 114.311 115.700 0.004 0.000 2.631 32 S HA 0.331 4.801 4.470 0.000 0.000 0.246 32 S C 0.890 175.492 174.600 0.003 0.000 1.068 32 S CA 0.128 58.330 58.200 0.003 0.000 0.995 32 S CB 1.219 64.420 63.200 0.003 0.000 0.944 32 S HN 0.140 nan 8.310 nan 0.000 0.529 33 G N 0.728 109.530 108.800 0.004 0.000 3.247 33 G HA2 0.672 4.632 3.960 0.000 0.000 0.199 33 G HA3 0.672 4.632 3.960 0.000 0.000 0.199 33 G C -1.686 173.216 174.900 0.004 0.000 1.172 33 G CA -0.812 44.290 45.100 0.004 0.000 0.844 33 G HN 0.321 nan 8.290 nan 0.000 0.619 34 K N -0.140 120.262 120.400 0.005 0.000 2.535 34 K HA 0.538 4.859 4.320 0.000 0.000 0.250 34 K C -1.412 175.191 176.600 0.006 0.000 0.948 34 K CA -0.632 55.658 56.287 0.005 0.000 0.796 34 K CB 1.649 34.152 32.500 0.005 0.000 1.216 34 K HN 0.528 nan 8.250 nan 0.000 0.432 35 I N -0.487 120.087 120.570 0.006 0.000 3.002 35 I HA 0.561 4.731 4.170 0.000 0.000 0.310 35 I C -1.127 174.994 176.117 0.007 0.000 1.087 35 I CA -0.745 60.559 61.300 0.007 0.000 1.017 35 I CB 1.893 39.898 38.000 0.008 0.000 1.226 35 I HN 0.331 nan 8.210 nan 0.000 0.443 36 K N 2.638 123.043 120.400 0.007 0.000 2.292 36 K HA 0.549 4.869 4.320 0.000 0.000 0.257 36 K C -1.199 175.406 176.600 0.008 0.000 0.940 36 K CA -0.922 55.369 56.287 0.007 0.000 0.811 36 K CB 2.001 34.505 32.500 0.007 0.000 1.120 36 K HN 0.723 nan 8.250 nan 0.000 0.428 37 K N 0.980 121.385 120.400 0.008 0.000 2.323 37 K HA 0.706 5.026 4.320 0.000 0.000 0.259 37 K C -0.200 176.405 176.600 0.009 0.000 0.947 37 K CA -0.928 55.364 56.287 0.009 0.000 0.819 37 K CB 1.693 34.199 32.500 0.009 0.000 1.109 37 K HN 0.691 nan 8.250 nan 0.000 0.429 38 G N 1.498 110.305 108.800 0.011 0.000 2.617 38 G HA2 -0.197 3.763 3.960 0.000 0.000 0.686 38 G HA3 -0.197 3.763 3.960 0.000 0.000 0.686 38 G C 0.323 175.231 174.900 0.014 0.000 1.214 38 G CA -0.376 44.731 45.100 0.011 0.000 0.796 38 G HN 0.484 nan 8.290 nan 0.000 0.654 39 T N 1.171 115.736 114.554 0.018 0.000 2.720 39 T HA -0.215 4.135 4.350 0.000 0.000 0.268 39 T C 2.316 177.042 174.700 0.044 0.000 1.037 39 T CA 1.711 63.831 62.100 0.032 0.000 1.144 39 T CB -0.260 68.634 68.868 0.043 0.000 0.864 39 T HN 0.716 nan 8.240 nan 0.000 0.444 40 N N 1.332 120.049 118.700 0.027 0.000 2.025 40 N HA -0.181 4.559 4.740 0.000 0.000 0.194 40 N C 1.794 177.317 175.510 0.021 0.000 1.044 40 N CA 1.804 54.866 53.050 0.020 0.000 0.851 40 N CB -0.154 38.337 38.487 0.006 0.000 1.036 40 N HN 0.543 nan 8.380 nan 0.000 0.422 41 E N -0.668 119.542 120.200 0.015 0.000 2.106 41 E HA -0.090 4.260 4.350 0.000 0.000 0.192 41 E C 1.887 178.496 176.600 0.014 0.000 0.984 41 E CA 1.413 57.821 56.400 0.012 0.000 0.806 41 E CB -0.102 29.603 29.700 0.009 0.000 0.750 41 E HN 0.466 nan 8.360 nan 0.000 0.458 42 T N 0.640 115.203 114.554 0.014 0.000 2.720 42 T HA -0.142 4.208 4.350 0.000 0.000 0.268 42 T C 2.004 176.711 174.700 0.012 0.000 1.037 42 T CA 1.754 63.858 62.100 0.007 0.000 1.144 42 T CB -0.412 68.454 68.868 -0.004 0.000 0.864 42 T HN 0.200 nan 8.240 nan 0.000 0.444 43 T N 1.787 116.365 114.554 0.039 0.000 2.867 43 T HA -0.014 4.336 4.350 0.000 0.000 0.268 43 T C 1.963 176.687 174.700 0.040 0.000 1.057 43 T CA 0.681 62.823 62.100 0.069 0.000 1.136 43 T CB -0.050 68.917 68.868 0.165 0.000 0.874 43 T HN 0.158 nan 8.240 nan 0.000 0.466 44 K N 1.291 121.707 120.400 0.027 0.000 2.211 44 K HA 0.206 4.526 4.320 0.000 0.000 0.203 44 K C 2.429 179.037 176.600 0.013 0.000 1.050 44 K CA 0.867 57.164 56.287 0.016 0.000 0.945 44 K CB -0.458 32.049 32.500 0.011 0.000 0.732 44 K HN 0.385 nan 8.250 nan 0.000 0.451 45 A N 0.533 123.360 122.820 0.012 0.000 1.898 45 A HA -0.065 4.255 4.320 0.000 0.000 0.214 45 A C 2.321 179.911 177.584 0.009 0.000 1.183 45 A CA 1.094 53.136 52.037 0.009 0.000 0.622 45 A CB -0.326 18.678 19.000 0.007 0.000 0.824 45 A HN 0.049 nan 8.150 nan 0.000 0.444 46 V N 0.016 119.935 119.914 0.008 0.000 2.453 46 V HA -0.205 3.915 4.120 0.000 0.000 0.247 46 V C 2.406 178.507 176.094 0.011 0.000 1.048 46 V CA 2.035 64.339 62.300 0.007 0.000 1.049 46 V CB -0.707 31.113 31.823 -0.006 0.000 0.672 46 V HN 0.724 nan 8.190 nan 0.000 0.457 47 E N 0.467 120.676 120.200 0.014 0.000 2.072 47 E HA -0.209 4.141 4.350 0.000 0.000 0.191 47 E C 2.442 179.048 176.600 0.011 0.000 0.985 47 E CA 1.141 57.549 56.400 0.014 0.000 0.801 47 E CB 0.020 29.729 29.700 0.015 0.000 0.750 47 E HN 0.527 nan 8.360 nan 0.000 0.452 48 R N -1.216 119.290 120.500 0.010 0.000 2.153 48 R HA 0.019 4.359 4.340 0.000 0.000 0.218 48 R C 1.457 177.762 176.300 0.009 0.000 1.072 48 R CA 0.709 56.814 56.100 0.008 0.000 0.990 48 R CB 0.219 30.524 30.300 0.007 0.000 0.889 48 R HN 0.347 nan 8.270 nan 0.000 0.452 49 G N 0.469 109.274 108.800 0.010 0.000 2.141 49 G HA2 -0.287 3.673 3.960 0.000 0.000 0.231 49 G HA3 -0.287 3.673 3.960 0.000 0.000 0.231 49 G C 0.612 175.518 174.900 0.010 0.000 0.984 49 G CA 0.239 45.345 45.100 0.011 0.000 0.660 49 G HN 0.366 nan 8.290 nan 0.000 0.525 50 Q N -0.173 119.633 119.800 0.009 0.000 2.331 50 Q HA 0.455 4.795 4.340 0.000 0.000 0.203 50 Q C 1.731 177.736 176.000 0.009 0.000 0.944 50 Q CA 0.673 56.481 55.803 0.008 0.000 0.892 50 Q CB 0.256 28.998 28.738 0.007 0.000 0.983 50 Q HN 0.857 nan 8.270 nan 0.000 0.482 51 A N 1.074 123.901 122.820 0.010 0.000 2.425 51 A HA 0.106 4.426 4.320 0.000 0.000 0.249 51 A C 0.655 178.247 177.584 0.015 0.000 1.084 51 A CA -0.137 51.907 52.037 0.012 0.000 0.781 51 A CB 0.463 19.470 19.000 0.012 0.000 1.019 51 A HN 0.023 nan 8.150 nan 0.000 0.490 52 K N 0.551 120.960 120.400 0.015 0.000 2.344 52 K HA 0.262 4.582 4.320 0.000 0.000 0.200 52 K C -0.514 176.098 176.600 0.020 0.000 1.132 52 K CA 0.409 56.705 56.287 0.015 0.000 0.935 52 K CB 0.047 32.553 32.500 0.009 0.000 1.089 52 K HN 0.535 nan 8.250 nan 0.000 0.496 53 L N 0.827 122.063 121.223 0.021 0.000 2.455 53 L HA 0.376 4.716 4.340 0.000 0.000 0.264 53 L C -1.634 175.255 176.870 0.031 0.000 0.968 53 L CA -0.759 54.097 54.840 0.028 0.000 0.827 53 L CB 2.370 44.440 42.059 0.017 0.000 1.317 53 L HN -0.244 nan 8.230 nan 0.000 0.407 54 V N 5.622 125.566 119.914 0.050 0.000 2.459 54 V HA 0.544 4.664 4.120 0.000 0.000 0.295 54 V C -0.398 175.710 176.094 0.023 0.000 1.029 54 V CA -0.391 61.927 62.300 0.031 0.000 0.874 54 V CB 1.621 33.454 31.823 0.018 0.000 0.985 54 V HN 0.561 nan 8.190 nan 0.000 0.438 55 I N 6.065 126.638 120.570 0.004 0.000 2.378 55 I HA 0.526 4.696 4.170 0.000 0.000 0.291 55 I C -0.331 175.785 176.117 -0.003 0.000 0.992 55 I CA 0.015 61.317 61.300 0.003 0.000 1.154 55 I CB 1.451 39.463 38.000 0.020 0.000 1.315 55 I HN 0.399 nan 8.210 nan 0.000 0.448 56 I N 5.113 125.676 120.570 -0.011 0.000 2.433 56 I HA 0.681 4.851 4.170 0.000 0.000 0.292 56 I C 0.232 176.457 176.117 0.179 0.000 1.001 56 I CA -0.860 60.475 61.300 0.057 0.000 1.119 56 I CB 1.855 39.868 38.000 0.021 0.000 1.289 56 I HN 0.627 nan 8.210 nan 0.000 0.438 57 A N 4.632 127.557 122.820 0.175 0.000 2.388 57 A HA 0.308 4.628 4.320 0.000 0.000 0.257 57 A C 0.767 178.509 177.584 0.263 0.000 1.095 57 A CA -0.178 51.965 52.037 0.177 0.000 0.791 57 A CB 0.346 19.416 19.000 0.117 0.000 1.029 57 A HN 0.900 nan 8.150 nan 0.000 0.489 58 E N 0.399 120.701 120.200 0.171 0.000 2.250 58 E HA -0.080 4.270 4.350 0.000 0.000 0.192 58 E C -0.333 176.335 176.600 0.114 0.000 0.986 58 E CA 0.757 57.205 56.400 0.079 0.000 0.849 58 E CB 0.167 29.836 29.700 -0.051 0.000 0.797 58 E HN 0.849 nan 8.360 nan 0.000 0.482 59 D N 0.967 121.431 120.400 0.107 0.000 3.139 59 D HA 0.069 4.709 4.640 0.000 0.000 0.268 59 D C -0.385 175.973 176.300 0.097 0.000 1.322 59 D CA -0.267 53.784 54.000 0.086 0.000 0.940 59 D CB 0.159 40.987 40.800 0.047 0.000 1.050 59 D HN -0.212 nan 8.370 nan 0.000 0.503 60 V N 0.479 120.477 119.914 0.142 0.000 2.427 60 V HA 0.352 4.472 4.120 0.000 0.000 0.286 60 V C 0.078 176.205 176.094 0.054 0.000 1.034 60 V CA -0.617 61.730 62.300 0.078 0.000 0.893 60 V CB 1.464 33.312 31.823 0.041 0.000 0.982 60 V HN 0.224 nan 8.190 nan 0.000 0.452 61 Q N 4.046 123.862 119.800 0.027 0.000 2.292 61 Q HA 0.501 4.841 4.340 0.000 0.000 0.270 61 Q C -2.564 173.437 176.000 0.001 0.000 1.024 61 Q CA -1.636 54.177 55.803 0.017 0.000 0.768 61 Q CB 2.600 31.351 28.738 0.023 0.000 1.250 61 Q HN 0.625 nan 8.270 nan 0.000 0.447 62 P HA 0.091 nan 4.420 nan 0.000 0.275 62 P C -0.147 177.127 177.300 -0.043 0.000 1.227 62 P CA -0.243 62.849 63.100 -0.014 0.000 0.781 62 P CB 0.849 32.539 31.700 -0.017 0.000 0.906 63 E N 0.693 120.870 120.200 -0.040 0.000 2.273 63 E HA -0.230 4.120 4.350 0.000 0.000 0.198 63 E C 0.991 177.415 176.600 -0.292 0.000 1.002 63 E CA 1.123 57.437 56.400 -0.143 0.000 0.828 63 E CB -0.094 29.620 29.700 0.023 0.000 0.747 63 E HN 0.547 nan 8.360 nan 0.000 0.491 64 E N 0.379 120.493 120.200 -0.145 0.000 2.338 64 E HA -0.109 4.241 4.350 0.000 0.000 0.197 64 E C 1.641 178.185 176.600 -0.093 0.000 1.007 64 E CA 0.496 56.828 56.400 -0.113 0.000 0.849 64 E CB -0.061 29.606 29.700 -0.054 0.000 0.774 64 E HN 0.368 nan 8.360 nan 0.000 0.506 65 I N -0.140 120.370 120.570 -0.101 0.000 2.493 65 I HA -0.181 3.989 4.170 0.000 0.000 0.254 65 I C 1.729 177.864 176.117 0.030 0.000 1.160 65 I CA 0.869 62.145 61.300 -0.040 0.000 1.445 65 I CB -0.062 37.913 38.000 -0.041 0.000 1.086 65 I HN 0.092 nan 8.210 nan 0.000 0.433 66 V N -3.070 116.779 119.914 -0.108 0.000 3.477 66 V HA 0.433 4.553 4.120 0.000 0.000 0.297 66 V C 2.029 177.967 176.094 -0.260 0.000 1.433 66 V CA 0.371 62.575 62.300 -0.160 0.000 1.052 66 V CB -0.100 31.613 31.823 -0.182 0.000 0.895 66 V HN 0.162 nan 8.190 nan 0.000 0.438 67 A N 1.599 124.292 122.820 -0.211 0.000 2.178 67 A HA -0.146 4.174 4.320 0.000 0.000 0.218 67 A C 2.055 179.610 177.584 -0.049 0.000 1.157 67 A CA 1.649 53.602 52.037 -0.141 0.000 0.689 67 A CB -0.944 17.993 19.000 -0.105 0.000 0.787 67 A HN 0.940 nan 8.150 nan 0.000 0.465 68 H N -1.007 118.007 119.070 -0.093 0.000 2.482 68 H HA 0.129 4.685 4.556 0.000 0.000 0.286 68 H C 1.702 176.973 175.328 -0.095 0.000 1.017 68 H CA 0.933 56.936 56.048 -0.074 0.000 1.322 68 H CB -0.683 29.040 29.762 -0.065 0.000 1.426 68 H HN 0.427 nan 8.280 nan 0.000 0.546 69 L N 0.917 121.691 121.223 -0.749 0.000 2.017 69 L HA -0.070 4.270 4.340 0.000 0.000 0.208 69 L C -0.257 176.328 176.870 -0.474 0.000 1.073 69 L CA 1.357 55.846 54.840 -0.586 0.000 0.745 69 L CB -1.523 40.199 42.059 -0.563 0.000 0.894 69 L HN 0.295 nan 8.230 nan 0.000 0.432 70 P HA -0.164 nan 4.420 nan 0.000 0.216 70 P C 1.720 178.818 177.300 -0.337 0.000 1.150 70 P CA 1.416 64.054 63.100 -0.769 0.000 0.837 70 P CB 0.076 31.552 31.700 -0.374 0.000 0.786 71 L N -2.048 119.084 121.223 -0.151 0.000 2.558 71 L HA 0.069 4.409 4.340 0.000 0.000 0.225 71 L C 2.153 179.004 176.870 -0.031 0.000 1.128 71 L CA 0.315 55.132 54.840 -0.038 0.000 0.868 71 L CB -0.287 41.774 42.059 0.004 0.000 1.006 71 L HN -0.013 nan 8.230 nan 0.000 0.454 72 L N -1.578 119.599 121.223 -0.077 0.000 2.221 72 L HA -0.103 4.237 4.340 0.000 0.000 0.202 72 L C 2.311 179.160 176.870 -0.036 0.000 1.074 72 L CA 0.589 55.407 54.840 -0.038 0.000 0.795 72 L CB 0.120 42.162 42.059 -0.029 0.000 0.960 72 L HN 0.297 nan 8.230 nan 0.000 0.458 73 C N 0.001 119.248 119.300 -0.088 0.000 2.446 73 C HA -0.089 4.371 4.460 0.000 0.000 0.279 73 C C 2.138 177.180 174.990 0.086 0.000 1.366 73 C CA 0.273 59.284 59.018 -0.012 0.000 1.763 73 C CB -0.828 26.886 27.740 -0.044 0.000 1.929 73 C HN 0.551 nan 8.230 nan 0.000 0.509 74 D N 0.582 121.038 120.400 0.093 0.000 2.224 74 D HA -0.092 4.548 4.640 0.000 0.000 0.205 74 D C 2.082 178.425 176.300 0.072 0.000 0.965 74 D CA 1.082 55.156 54.000 0.124 0.000 0.852 74 D CB -0.259 40.621 40.800 0.135 0.000 0.947 74 D HN 0.510 nan 8.370 nan 0.000 0.494 75 E N 0.365 120.593 120.200 0.047 0.000 2.112 75 E HA -0.035 4.316 4.350 0.000 0.000 0.190 75 E C 1.200 177.819 176.600 0.032 0.000 0.979 75 E CA 0.850 57.271 56.400 0.035 0.000 0.814 75 E CB 0.285 30.000 29.700 0.026 0.000 0.762 75 E HN -0.115 nan 8.360 nan 0.000 0.460 76 K N 0.576 120.995 120.400 0.032 0.000 2.410 76 K HA 0.122 4.442 4.320 0.000 0.000 0.200 76 K C -0.481 176.140 176.600 0.034 0.000 1.023 76 K CA -0.008 56.296 56.287 0.028 0.000 1.149 76 K CB 0.431 32.945 32.500 0.022 0.000 0.859 76 K HN 0.066 nan 8.250 nan 0.000 0.514 77 K N 0.821 121.248 120.400 0.045 0.000 3.244 77 K HA -0.177 4.143 4.320 0.000 0.000 0.270 77 K C -0.630 176.000 176.600 0.049 0.000 1.016 77 K CA 0.495 56.810 56.287 0.047 0.000 0.754 77 K CB -1.515 31.004 32.500 0.030 0.000 1.326 77 K HN 0.203 nan 8.250 nan 0.000 0.465 78 I N 1.186 121.800 120.570 0.074 0.000 2.418 78 I HA 0.285 4.455 4.170 0.000 0.000 0.287 78 I C -1.867 174.333 176.117 0.140 0.000 1.008 78 I CA -2.408 58.938 61.300 0.077 0.000 1.104 78 I CB 1.700 39.736 38.000 0.061 0.000 1.264 78 I HN -0.080 nan 8.210 nan 0.000 0.438 79 P HA 0.150 nan 4.420 nan 0.000 0.272 79 P C -1.634 175.747 177.300 0.135 0.000 1.240 79 P CA 0.120 63.245 63.100 0.042 0.000 0.791 79 P CB 0.461 32.133 31.700 -0.048 0.000 0.978 80 Y N -2.035 118.273 120.300 0.014 0.000 2.513 80 Y HA 0.683 5.233 4.550 0.000 0.000 0.340 80 Y C -1.403 174.495 175.900 -0.004 0.000 1.055 80 Y CA -1.406 56.671 58.100 -0.039 0.000 1.020 80 Y CB 0.889 39.282 38.460 -0.112 0.000 1.301 80 Y HN 0.095 nan 8.280 nan 0.000 0.453 81 V N 2.386 122.311 119.914 0.018 0.000 2.823 81 V HA 0.448 4.569 4.120 0.000 0.000 0.312 81 V C -1.138 174.892 176.094 -0.107 0.000 1.072 81 V CA -1.241 61.071 62.300 0.020 0.000 0.937 81 V CB 1.845 33.711 31.823 0.071 0.000 1.013 81 V HN 0.794 nan 8.190 nan 0.000 0.430 82 Y N 1.892 122.260 120.300 0.113 0.000 2.334 82 Y HA 0.653 5.203 4.550 0.000 0.000 0.328 82 Y C 0.326 176.251 175.900 0.041 0.000 1.130 82 Y CA -0.789 57.334 58.100 0.039 0.000 1.163 82 Y CB 1.860 40.277 38.460 -0.071 0.000 1.207 82 Y HN 0.536 nan 8.280 nan 0.000 0.471 83 V N -0.698 119.331 119.914 0.191 0.000 2.581 83 V HA 0.386 4.506 4.120 0.000 0.000 0.303 83 V C 0.561 176.712 176.094 0.096 0.000 1.041 83 V CA -0.513 61.857 62.300 0.118 0.000 0.907 83 V CB 1.511 33.384 31.823 0.083 0.000 0.994 83 V HN 0.899 nan 8.190 nan 0.000 0.442 84 S N 1.650 117.388 115.700 0.062 0.000 2.447 84 S HA 0.017 4.487 4.470 0.000 0.000 0.233 84 S C 0.910 175.531 174.600 0.035 0.000 1.006 84 S CA 0.894 59.116 58.200 0.035 0.000 0.957 84 S CB -0.161 63.052 63.200 0.022 0.000 0.773 84 S HN 1.185 nan 8.310 nan 0.000 0.507 85 S N 0.494 116.221 115.700 0.044 0.000 2.549 85 S HA 0.490 4.960 4.470 0.000 0.000 0.280 85 S C 0.379 175.007 174.600 0.047 0.000 1.109 85 S CA -0.820 57.404 58.200 0.040 0.000 0.905 85 S CB 1.707 64.924 63.200 0.029 0.000 1.081 85 S HN 0.459 nan 8.310 nan 0.000 0.477 86 K N 2.429 122.856 120.400 0.045 0.000 2.262 86 K HA 0.244 4.564 4.320 0.000 0.000 0.200 86 K C 1.599 178.218 176.600 0.032 0.000 1.049 86 K CA 0.390 56.703 56.287 0.044 0.000 0.979 86 K CB -0.164 32.364 32.500 0.045 0.000 0.773 86 K HN 0.358 nan 8.250 nan 0.000 0.474 87 K N 1.335 121.751 120.400 0.027 0.000 2.155 87 K HA 0.072 4.392 4.320 0.000 0.000 0.203 87 K C 1.916 178.528 176.600 0.021 0.000 1.052 87 K CA 1.162 57.462 56.287 0.022 0.000 0.948 87 K CB -0.184 32.327 32.500 0.018 0.000 0.728 87 K HN 0.286 nan 8.250 nan 0.000 0.448 88 A N -0.137 122.697 122.820 0.024 0.000 2.119 88 A HA 0.032 4.352 4.320 0.000 0.000 0.216 88 A C 1.845 179.444 177.584 0.025 0.000 1.152 88 A CA 0.760 52.810 52.037 0.023 0.000 0.708 88 A CB -0.279 18.735 19.000 0.024 0.000 0.805 88 A HN 0.322 nan 8.150 nan 0.000 0.460 89 L N -0.916 120.324 121.223 0.028 0.000 2.307 89 L HA 0.249 4.589 4.340 0.000 0.000 0.211 89 L C 2.251 179.135 176.870 0.023 0.000 1.099 89 L CA 1.537 56.394 54.840 0.029 0.000 0.816 89 L CB -0.523 41.558 42.059 0.036 0.000 0.952 89 L HN 0.265 nan 8.230 nan 0.000 0.455 90 G N -0.974 107.839 108.800 0.022 0.000 2.414 90 G HA2 -0.208 3.752 3.960 0.000 0.000 0.215 90 G HA3 -0.208 3.752 3.960 0.000 0.000 0.215 90 G C 1.407 176.316 174.900 0.015 0.000 1.188 90 G CA 0.608 45.719 45.100 0.018 0.000 0.783 90 G HN 0.447 nan 8.290 nan 0.000 0.537 91 E N 0.462 120.671 120.200 0.015 0.000 2.204 91 E HA 0.061 4.411 4.350 0.000 0.000 0.194 91 E C 2.797 179.404 176.600 0.012 0.000 0.989 91 E CA 0.491 56.899 56.400 0.012 0.000 0.824 91 E CB -0.065 29.642 29.700 0.012 0.000 0.756 91 E HN 0.411 nan 8.360 nan 0.000 0.477 92 A N 0.346 123.175 122.820 0.014 0.000 1.969 92 A HA -0.138 4.182 4.320 0.000 0.000 0.218 92 A C 2.028 179.620 177.584 0.013 0.000 1.169 92 A CA 0.715 52.761 52.037 0.014 0.000 0.635 92 A CB -0.321 18.689 19.000 0.017 0.000 0.810 92 A HN 0.325 nan 8.150 nan 0.000 0.445 93 C N -0.269 119.039 119.300 0.013 0.000 2.524 93 C HA 0.442 4.903 4.460 0.000 0.000 0.301 93 C C 1.748 176.744 174.990 0.010 0.000 1.296 93 C CA 0.072 59.097 59.018 0.012 0.000 1.683 93 C CB -1.626 26.121 27.740 0.013 0.000 1.764 93 C HN 1.023 nan 8.230 nan 0.000 0.597 94 G N 1.140 109.946 108.800 0.010 0.000 2.246 94 G HA2 -0.227 3.733 3.960 0.000 0.000 0.273 94 G HA3 -0.227 3.733 3.960 0.000 0.000 0.273 94 G C -0.279 174.625 174.900 0.008 0.000 1.055 94 G CA 0.134 45.239 45.100 0.008 0.000 0.851 94 G HN 0.555 nan 8.290 nan 0.000 0.500 95 L N -1.957 119.272 121.223 0.009 0.000 2.301 95 L HA 0.540 4.880 4.340 0.000 0.000 0.264 95 L C 1.224 178.099 176.870 0.008 0.000 1.016 95 L CA -1.077 53.767 54.840 0.008 0.000 0.821 95 L CB 1.670 43.734 42.059 0.009 0.000 1.346 95 L HN 0.092 nan 8.230 nan 0.000 0.429 96 Q N -0.035 119.770 119.800 0.008 0.000 2.356 96 Q HA 0.200 4.540 4.340 0.000 0.000 0.205 96 Q C -0.393 175.611 176.000 0.008 0.000 0.901 96 Q CA 0.164 55.971 55.803 0.007 0.000 0.938 96 Q CB 1.031 29.772 28.738 0.006 0.000 1.081 96 Q HN 0.459 nan 8.270 nan 0.000 0.517 97 V N -0.270 119.649 119.914 0.009 0.000 3.103 97 V HA 0.666 4.786 4.120 0.000 0.000 0.318 97 V C -0.248 175.854 176.094 0.012 0.000 1.114 97 V CA -1.316 60.990 62.300 0.009 0.000 1.020 97 V CB 1.600 33.428 31.823 0.008 0.000 1.085 97 V HN 0.076 nan 8.190 nan 0.000 0.446 98 A N 0.620 123.448 122.820 0.013 0.000 2.354 98 A HA 0.661 4.981 4.320 0.000 0.000 0.269 98 A C 0.115 177.710 177.584 0.017 0.000 1.109 98 A CA -0.050 51.997 52.037 0.017 0.000 0.800 98 A CB 0.784 19.796 19.000 0.019 0.000 1.045 98 A HN 0.893 nan 8.150 nan 0.000 0.489 99 T N 0.296 114.863 114.554 0.021 0.000 2.888 99 T HA 0.548 4.898 4.350 0.000 0.000 0.284 99 T C 0.931 175.647 174.700 0.028 0.000 1.017 99 T CA 0.188 62.301 62.100 0.021 0.000 1.022 99 T CB 1.366 70.246 68.868 0.019 0.000 1.013 99 T HN 1.016 nan 8.240 nan 0.000 0.465 100 A N 2.976 125.811 122.820 0.025 0.000 1.943 100 A HA 0.441 4.761 4.320 0.000 0.000 0.213 100 A C 0.915 178.519 177.584 0.033 0.000 1.181 100 A CA 0.790 52.846 52.037 0.031 0.000 0.653 100 A CB -0.202 18.808 19.000 0.017 0.000 0.833 100 A HN 1.150 nan 8.150 nan 0.000 0.451 101 S N -2.364 113.348 115.700 0.019 0.000 2.541 101 S HA 0.774 5.245 4.470 0.000 0.000 0.271 101 S C -0.712 173.892 174.600 0.007 0.000 1.133 101 S CA -0.095 58.111 58.200 0.009 0.000 0.876 101 S CB 1.504 64.693 63.200 -0.018 0.000 1.105 101 S HN 1.388 nan 8.310 nan 0.000 0.470 102 A N 0.816 123.640 122.820 0.006 0.000 2.435 102 A HA 1.009 5.329 4.320 0.000 0.000 0.304 102 A C -0.470 177.117 177.584 0.004 0.000 1.064 102 A CA -0.597 51.445 52.037 0.008 0.000 0.727 102 A CB 1.477 20.485 19.000 0.013 0.000 1.284 102 A HN 1.992 nan 8.150 nan 0.000 0.415 103 A N 1.131 123.955 122.820 0.006 0.000 2.435 103 A HA 0.793 5.113 4.320 0.000 0.000 0.304 103 A C -0.938 176.651 177.584 0.009 0.000 1.064 103 A CA -0.435 51.606 52.037 0.006 0.000 0.727 103 A CB 0.802 19.804 19.000 0.004 0.000 1.284 103 A HN 0.768 nan 8.150 nan 0.000 0.415 104 I N 2.632 123.208 120.570 0.010 0.000 2.378 104 I HA 0.309 4.479 4.170 0.000 0.000 0.291 104 I C 0.351 176.473 176.117 0.009 0.000 0.992 104 I CA -0.264 61.041 61.300 0.009 0.000 1.154 104 I CB 1.542 39.547 38.000 0.010 0.000 1.315 104 I HN 0.688 nan 8.210 nan 0.000 0.448 105 L N 3.868 125.095 121.223 0.007 0.000 2.433 105 L HA 0.337 4.678 4.340 0.000 0.000 0.200 105 L C 0.288 177.161 176.870 0.006 0.000 1.059 105 L CA 0.316 55.160 54.840 0.007 0.000 0.835 105 L CB 0.056 42.119 42.059 0.006 0.000 1.076 105 L HN 0.527 nan 8.230 nan 0.000 0.481 106 E N 0.561 120.764 120.200 0.005 0.000 2.185 106 E HA 0.199 4.549 4.350 0.000 0.000 0.261 106 E C -1.959 174.644 176.600 0.005 0.000 0.879 106 E CA -1.738 54.665 56.400 0.005 0.000 0.756 106 E CB 2.177 31.880 29.700 0.004 0.000 1.152 106 E HN -0.062 nan 8.360 nan 0.000 0.416 107 P HA -0.105 nan 4.420 nan 0.000 0.217 107 P C 0.905 178.207 177.300 0.004 0.000 1.151 107 P CA 1.308 64.411 63.100 0.004 0.000 0.828 107 P CB 0.312 32.013 31.700 0.003 0.000 0.788 108 G N 0.200 109.002 108.800 0.003 0.000 2.595 108 G HA2 -0.362 3.598 3.960 0.000 0.000 0.297 108 G HA3 -0.362 3.598 3.960 0.000 0.000 0.297 108 G C 0.931 175.832 174.900 0.002 0.000 1.181 108 G CA 0.454 45.556 45.100 0.003 0.000 0.963 108 G HN 0.331 nan 8.290 nan 0.000 0.541 109 E N 1.491 121.692 120.200 0.003 0.000 2.489 109 E HA 0.436 4.786 4.350 0.000 0.000 0.193 109 E C 1.628 178.229 176.600 0.002 0.000 1.057 109 E CA 0.473 56.874 56.400 0.002 0.000 0.866 109 E CB 0.237 29.939 29.700 0.002 0.000 0.916 109 E HN 0.711 nan 8.360 nan 0.000 0.500 110 A N 0.850 123.672 122.820 0.002 0.000 2.827 110 A HA 0.171 4.491 4.320 0.000 0.000 0.300 110 A C 1.134 178.719 177.584 0.001 0.000 1.237 110 A CA -0.332 51.707 52.037 0.002 0.000 0.964 110 A CB 0.067 19.070 19.000 0.004 0.000 1.143 110 A HN -0.023 nan 8.150 nan 0.000 0.554 111 K N -0.014 120.386 120.400 0.001 0.000 2.062 111 K HA -0.092 4.228 4.320 0.000 0.000 0.205 111 K C 0.625 177.224 176.600 -0.002 0.000 1.051 111 K CA 1.418 57.705 56.287 -0.000 0.000 0.941 111 K CB 0.058 32.557 32.500 -0.000 0.000 0.719 111 K HN 0.377 nan 8.250 nan 0.000 0.440 112 D N 0.715 121.113 120.400 -0.002 0.000 2.277 112 D HA -0.084 4.556 4.640 0.000 0.000 0.208 112 D C 1.743 178.041 176.300 -0.004 0.000 0.962 112 D CA 0.561 54.559 54.000 -0.004 0.000 0.865 112 D CB 0.140 40.938 40.800 -0.003 0.000 0.939 112 D HN 0.007 nan 8.370 nan 0.000 0.510 113 L N 0.345 121.567 121.223 -0.002 0.000 2.179 113 L HA -0.047 4.293 4.340 0.000 0.000 0.208 113 L C 2.130 178.998 176.870 -0.003 0.000 1.096 113 L CA 0.986 55.825 54.840 -0.002 0.000 0.779 113 L CB -0.133 41.926 42.059 0.001 0.000 0.922 113 L HN -0.175 nan 8.230 nan 0.000 0.443 114 V N -0.683 119.230 119.914 -0.003 0.000 2.379 114 V HA -0.203 3.917 4.120 0.000 0.000 0.245 114 V C 2.055 178.143 176.094 -0.009 0.000 1.044 114 V CA 1.654 63.952 62.300 -0.004 0.000 1.036 114 V CB -0.557 31.266 31.823 -0.001 0.000 0.664 114 V HN 0.395 nan 8.190 nan 0.000 0.453 115 D N -0.382 120.012 120.400 -0.009 0.000 2.263 115 D HA -0.180 4.460 4.640 0.000 0.000 0.208 115 D C 2.118 178.408 176.300 -0.018 0.000 0.971 115 D CA 1.100 55.093 54.000 -0.013 0.000 0.867 115 D CB 0.105 40.899 40.800 -0.010 0.000 0.929 115 D HN 0.572 nan 8.370 nan 0.000 0.492 116 E N 0.094 120.284 120.200 -0.016 0.000 2.112 116 E HA -0.059 4.291 4.350 0.000 0.000 0.190 116 E C 2.270 178.855 176.600 -0.025 0.000 0.979 116 E CA 0.153 56.541 56.400 -0.019 0.000 0.814 116 E CB 0.185 29.877 29.700 -0.013 0.000 0.762 116 E HN 0.218 nan 8.360 nan 0.000 0.460 117 I N 1.610 122.167 120.570 -0.021 0.000 2.202 117 I HA -0.247 3.924 4.170 0.000 0.000 0.242 117 I C 2.550 178.640 176.117 -0.045 0.000 1.091 117 I CA 0.922 62.206 61.300 -0.026 0.000 1.368 117 I CB -0.304 37.688 38.000 -0.012 0.000 1.058 117 I HN 0.257 nan 8.210 nan 0.000 0.410 118 I N -1.119 119.425 120.570 -0.042 0.000 2.614 118 I HA -0.203 3.967 4.170 0.000 0.000 0.258 118 I C 1.923 177.996 176.117 -0.073 0.000 1.189 118 I CA 1.593 62.858 61.300 -0.057 0.000 1.462 118 I CB -0.422 37.555 38.000 -0.038 0.000 1.092 118 I HN 0.071 nan 8.210 nan 0.000 0.442 119 K N 0.609 120.972 120.400 -0.061 0.000 2.367 119 K HA 0.191 4.511 4.320 0.000 0.000 0.194 119 K C 1.961 178.516 176.600 -0.075 0.000 1.027 119 K CA 0.076 56.325 56.287 -0.063 0.000 1.075 119 K CB 0.244 32.718 32.500 -0.044 0.000 0.845 119 K HN 0.310 nan 8.250 nan 0.000 0.529 120 R N 0.358 120.810 120.500 -0.080 0.000 2.223 120 R HA -0.002 4.338 4.340 0.000 0.000 0.198 120 R C 2.079 178.296 176.300 -0.137 0.000 0.984 120 R CA 0.687 56.736 56.100 -0.085 0.000 1.018 120 R CB 0.297 30.563 30.300 -0.058 0.000 0.945 120 R HN 0.064 nan 8.270 nan 0.000 0.479 121 V N -1.590 118.214 119.914 -0.183 0.000 3.052 121 V HA 0.028 4.148 4.120 0.000 0.000 0.254 121 V C 1.301 177.156 176.094 -0.399 0.000 1.100 121 V CA 1.052 63.149 62.300 -0.337 0.000 1.112 121 V CB -0.288 31.324 31.823 -0.352 0.000 0.738 121 V HN 0.110 nan 8.190 nan 0.000 0.469 122 N N 1.076 119.625 118.700 -0.252 0.000 2.459 122 N HA -0.072 4.668 4.740 0.000 0.000 0.181 122 N C 1.714 177.120 175.510 -0.174 0.000 1.046 122 N CA 1.235 54.162 53.050 -0.206 0.000 0.904 122 N CB -0.077 38.331 38.487 -0.131 0.000 0.964 122 N HN 0.606 nan 8.380 nan 0.000 0.444 123 E N 0.616 120.718 120.200 -0.164 0.000 2.122 123 E HA 0.029 4.379 4.350 0.000 0.000 0.190 123 E C 1.986 178.508 176.600 -0.130 0.000 0.977 123 E CA 0.364 56.692 56.400 -0.120 0.000 0.820 123 E CB -0.033 29.612 29.700 -0.091 0.000 0.770 123 E HN 0.558 nan 8.360 nan 0.000 0.462 124 I N -1.679 118.777 120.570 -0.190 0.000 3.428 124 I HA 0.071 4.241 4.170 0.000 0.000 0.286 124 I C 1.968 177.966 176.117 -0.199 0.000 1.287 124 I CA 0.350 61.547 61.300 -0.172 0.000 1.396 124 I CB -0.007 37.894 38.000 -0.164 0.000 1.062 124 I HN -0.164 nan 8.210 nan 0.000 0.471 125 K N 1.982 122.218 120.400 -0.274 0.000 2.005 125 K HA 0.135 4.455 4.320 0.000 0.000 0.206 125 K C 1.389 177.955 176.600 -0.057 0.000 1.044 125 K CA 1.099 57.276 56.287 -0.184 0.000 0.942 125 K CB -0.229 32.135 32.500 -0.227 0.000 0.727 125 K HN 0.491 nan 8.250 nan 0.000 0.439 126 G N 0.000 108.762 108.800 -0.064 0.000 5.446 126 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 126 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 126 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 126 G HN 0.000 nan 8.290 nan 0.000 0.925