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 1kiu_1_E DATA FIRST_RESID 1 DATA SEQUENCE GVALGATRVI YPAGQKQVQL AVTNNDENST YLIQSWVENA DGVKDGRFIV DATA SEQUENCE TPPLFAMKGK KENTLRILDA TNNQLPQDRE SLFWMNVKAI PSMDKSKLTE DATA SEQUENCE NTLQLAIISR IKLYYRPAKL ALPPDQAAEK LRFRRSANSL TLINPTPYYL DATA SEQUENCE TVTELNAGTR VLENALVPPM GESTVKLPSD AGSNITYRTI NDYGALTPKM DATA SEQUENCE TGVME 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.789 174.900 -0.185 0.000 0.946 1 G CA 0.000 45.039 45.100 -0.101 0.000 0.502 2 V N 0.997 120.758 119.914 -0.254 0.000 2.540 2 V HA 0.814 4.934 4.120 0.000 0.000 0.302 2 V C 0.064 176.084 176.094 -0.123 0.000 1.035 2 V CA 0.025 62.194 62.300 -0.218 0.000 0.873 2 V CB 0.996 32.611 31.823 -0.346 0.000 0.992 2 V HN 1.556 nan 8.190 nan 0.000 0.428 3 A N 4.993 127.772 122.820 -0.069 0.000 2.435 3 A HA 0.905 5.225 4.320 0.000 0.000 0.304 3 A C -1.019 176.553 177.584 -0.021 0.000 1.064 3 A CA -0.666 51.346 52.037 -0.042 0.000 0.727 3 A CB 1.356 20.340 19.000 -0.028 0.000 1.284 3 A HN 0.767 nan 8.150 nan 0.000 0.415 4 L N 1.588 122.801 121.223 -0.018 0.000 2.375 4 L HA 0.411 4.752 4.340 0.000 0.000 0.271 4 L C 1.729 178.600 176.870 0.002 0.000 1.107 4 L CA -0.190 54.647 54.840 -0.005 0.000 0.806 4 L CB 1.074 43.124 42.059 -0.014 0.000 1.146 4 L HN 0.973 nan 8.230 nan 0.000 0.447 5 G N 1.350 110.156 108.800 0.009 0.000 2.443 5 G HA2 0.096 4.056 3.960 0.000 0.000 0.219 5 G HA3 0.096 4.056 3.960 0.000 0.000 0.219 5 G C 0.539 175.448 174.900 0.016 0.000 1.131 5 G CA 0.765 45.873 45.100 0.013 0.000 0.775 5 G HN 0.698 nan 8.290 nan 0.000 0.547 6 A N -1.023 121.805 122.820 0.012 0.000 2.344 6 A HA 0.671 4.991 4.320 0.000 0.000 0.307 6 A C 0.986 178.575 177.584 0.009 0.000 1.151 6 A CA 0.471 52.518 52.037 0.017 0.000 0.842 6 A CB 0.954 19.962 19.000 0.013 0.000 1.350 6 A HN 0.329 nan 8.150 nan 0.000 0.459 7 T N -2.248 112.314 114.554 0.013 0.000 3.040 7 T HA 0.379 4.729 4.350 0.000 0.000 0.266 7 T C 0.360 175.056 174.700 -0.007 0.000 1.005 7 T CA 0.137 62.243 62.100 0.011 0.000 0.906 7 T CB -0.253 68.632 68.868 0.027 0.000 1.082 7 T HN 1.037 nan 8.240 nan 0.000 0.531 8 R N -0.634 119.853 120.500 -0.022 0.000 2.752 8 R HA 0.676 5.016 4.340 0.000 0.000 0.277 8 R C -2.668 173.595 176.300 -0.061 0.000 1.024 8 R CA -0.703 55.357 56.100 -0.067 0.000 0.866 8 R CB 1.019 31.299 30.300 -0.034 0.000 1.278 8 R HN 0.032 nan 8.270 nan 0.000 0.473 9 V N 1.658 121.513 119.914 -0.099 0.000 2.851 9 V HA 0.467 4.587 4.120 0.000 0.000 0.307 9 V C -0.915 175.149 176.094 -0.049 0.000 1.129 9 V CA -0.932 61.326 62.300 -0.069 0.000 0.932 9 V CB 2.257 34.032 31.823 -0.079 0.000 1.024 9 V HN 0.562 nan 8.190 nan 0.000 0.426 10 I N 3.972 124.529 120.570 -0.022 0.000 2.355 10 I HA 0.346 4.516 4.170 0.000 0.000 0.288 10 I C -0.783 175.318 176.117 -0.027 0.000 0.999 10 I CA -0.689 60.614 61.300 0.006 0.000 1.163 10 I CB 1.107 39.099 38.000 -0.015 0.000 1.316 10 I HN 0.624 nan 8.210 nan 0.000 0.454 11 Y N 8.705 128.941 120.300 -0.106 0.000 2.454 11 Y HA 0.389 4.939 4.550 0.000 0.000 0.345 11 Y C -2.115 173.694 175.900 -0.152 0.000 0.970 11 Y CA -2.285 55.764 58.100 -0.086 0.000 1.204 11 Y CB 1.176 39.605 38.460 -0.052 0.000 1.122 11 Y HN 0.385 nan 8.280 nan 0.000 0.514 12 P HA 0.149 nan 4.420 nan 0.000 0.276 12 P C -0.913 176.333 177.300 -0.090 0.000 1.264 12 P CA -0.110 62.899 63.100 -0.151 0.000 0.769 12 P CB 0.658 32.266 31.700 -0.154 0.000 0.840 13 A N 3.908 126.584 122.820 -0.240 0.000 2.566 13 A HA 0.394 4.714 4.320 0.000 0.000 0.245 13 A C 1.598 179.192 177.584 0.017 0.000 1.056 13 A CA 1.175 53.114 52.037 -0.162 0.000 0.757 13 A CB -1.243 17.606 19.000 -0.252 0.000 0.979 13 A HN 0.821 nan 8.150 nan 0.000 0.508 14 G N 0.771 109.646 108.800 0.125 0.000 2.493 14 G HA2 -0.201 3.759 3.960 0.000 0.000 0.206 14 G HA3 -0.201 3.759 3.960 0.000 0.000 0.206 14 G C 0.364 175.321 174.900 0.096 0.000 1.109 14 G CA 0.084 45.237 45.100 0.089 0.000 0.689 14 G HN 0.893 nan 8.290 nan 0.000 0.516 15 Q N 1.373 121.210 119.800 0.061 0.000 2.618 15 Q HA 0.018 4.358 4.340 0.000 0.000 0.344 15 Q C 1.482 177.538 176.000 0.093 0.000 1.073 15 Q CA 0.984 56.786 55.803 -0.003 0.000 1.105 15 Q CB 0.906 29.514 28.738 -0.218 0.000 1.028 15 Q HN 0.726 nan 8.270 nan 0.000 0.397 16 K N 2.401 122.833 120.400 0.055 0.000 2.147 16 K HA -0.183 4.137 4.320 0.000 0.000 0.205 16 K C 0.447 177.124 176.600 0.128 0.000 1.049 16 K CA 1.419 57.756 56.287 0.084 0.000 0.936 16 K CB 0.388 32.914 32.500 0.045 0.000 0.722 16 K HN 0.761 nan 8.250 nan 0.000 0.446 17 Q N -2.199 117.643 119.800 0.069 0.000 2.702 17 Q HA 0.416 4.756 4.340 0.000 0.000 0.289 17 Q C -1.660 174.289 176.000 -0.085 0.000 0.923 17 Q CA -1.120 54.742 55.803 0.098 0.000 0.787 17 Q CB 1.864 30.656 28.738 0.089 0.000 1.476 17 Q HN -0.140 nan 8.270 nan 0.000 0.402 18 V N 1.331 121.222 119.914 -0.038 0.000 2.638 18 V HA 0.385 4.505 4.120 0.000 0.000 0.306 18 V C -0.931 175.164 176.094 0.001 0.000 1.052 18 V CA -0.629 61.597 62.300 -0.123 0.000 0.885 18 V CB 1.875 33.523 31.823 -0.292 0.000 0.999 18 V HN 0.730 nan 8.190 nan 0.000 0.424 19 Q N 3.575 123.364 119.800 -0.019 0.000 2.230 19 Q HA 0.751 5.091 4.340 0.000 0.000 0.253 19 Q C -1.202 174.802 176.000 0.006 0.000 0.919 19 Q CA -0.769 55.036 55.803 0.004 0.000 0.908 19 Q CB 2.760 31.495 28.738 -0.006 0.000 1.245 19 Q HN 0.516 nan 8.270 nan 0.000 0.437 20 L N 0.906 122.140 121.223 0.018 0.000 2.401 20 L HA 0.742 5.082 4.340 0.000 0.000 0.266 20 L C -1.555 175.329 176.870 0.025 0.000 0.991 20 L CA -0.457 54.394 54.840 0.018 0.000 0.818 20 L CB 2.050 44.122 42.059 0.020 0.000 1.321 20 L HN 0.744 nan 8.230 nan 0.000 0.413 21 A N 4.085 126.918 122.820 0.022 0.000 2.310 21 A HA 0.792 5.112 4.320 0.000 0.000 0.299 21 A C -1.097 176.510 177.584 0.038 0.000 1.147 21 A CA -0.445 51.608 52.037 0.027 0.000 0.818 21 A CB 1.032 20.043 19.000 0.018 0.000 1.096 21 A HN 0.583 nan 8.150 nan 0.000 0.495 22 V N 1.326 121.275 119.914 0.059 0.000 2.709 22 V HA 0.782 4.902 4.120 0.000 0.000 0.308 22 V C 0.027 176.161 176.094 0.067 0.000 1.062 22 V CA -0.097 62.246 62.300 0.071 0.000 0.901 22 V CB 2.032 33.938 31.823 0.139 0.000 1.003 22 V HN 1.163 nan 8.190 nan 0.000 0.425 23 T N 2.083 116.659 114.554 0.037 0.000 2.956 23 T HA 0.498 4.848 4.350 0.000 0.000 0.312 23 T C -1.295 173.409 174.700 0.007 0.000 1.151 23 T CA -0.645 61.476 62.100 0.034 0.000 1.024 23 T CB 1.741 70.625 68.868 0.026 0.000 1.140 23 T HN 0.667 nan 8.240 nan 0.000 0.473 24 N N 2.858 121.574 118.700 0.026 0.000 2.424 24 N HA 0.418 5.158 4.740 0.000 0.000 0.271 24 N C 0.377 175.910 175.510 0.038 0.000 0.985 24 N CA -0.588 52.471 53.050 0.015 0.000 0.921 24 N CB 1.225 39.759 38.487 0.078 0.000 1.149 24 N HN 0.607 nan 8.380 nan 0.000 0.492 25 N N 1.235 119.949 118.700 0.024 0.000 2.395 25 N HA -0.001 4.739 4.740 0.000 0.000 0.175 25 N C -0.879 174.665 175.510 0.056 0.000 1.029 25 N CA 0.464 53.534 53.050 0.034 0.000 0.897 25 N CB 0.051 38.549 38.487 0.018 0.000 0.991 25 N HN 0.606 nan 8.380 nan 0.000 0.441 26 D N 1.590 122.045 120.400 0.091 0.000 2.346 26 D HA -0.018 4.622 4.640 0.000 0.000 0.267 26 D C 0.754 177.108 176.300 0.090 0.000 1.320 26 D CA 0.211 54.278 54.000 0.111 0.000 0.951 26 D CB 0.381 41.300 40.800 0.199 0.000 1.079 26 D HN 0.234 nan 8.370 nan 0.000 0.509 27 E N 1.817 122.052 120.200 0.060 0.000 2.352 27 E HA -0.202 4.148 4.350 0.000 0.000 0.203 27 E C -0.150 176.475 176.600 0.041 0.000 1.024 27 E CA 0.770 57.197 56.400 0.045 0.000 0.842 27 E CB -0.108 29.612 29.700 0.033 0.000 0.753 27 E HN 0.640 nan 8.360 nan 0.000 0.508 28 N N -1.274 117.452 118.700 0.043 0.000 2.905 28 N HA 0.146 4.886 4.740 0.000 0.000 0.255 28 N C -1.727 173.786 175.510 0.004 0.000 1.199 28 N CA -0.406 52.658 53.050 0.023 0.000 0.911 28 N CB 1.303 39.798 38.487 0.012 0.000 1.550 28 N HN -0.010 nan 8.380 nan 0.000 0.599 29 S N 0.013 115.701 115.700 -0.019 0.000 2.585 29 S HA 0.057 4.527 4.470 0.000 0.000 0.335 29 S C -0.871 173.609 174.600 -0.199 0.000 0.747 29 S CA -0.771 57.352 58.200 -0.129 0.000 0.747 29 S CB 0.324 63.442 63.200 -0.137 0.000 1.052 29 S HN 0.402 nan 8.310 nan 0.000 0.522 30 T N 3.498 117.916 114.554 -0.227 0.000 2.868 30 T HA 0.619 4.969 4.350 0.000 0.000 0.292 30 T C -0.924 173.542 174.700 -0.390 0.000 1.028 30 T CA 0.202 62.203 62.100 -0.165 0.000 1.059 30 T CB 0.117 68.934 68.868 -0.084 0.000 0.991 30 T HN 0.596 nan 8.240 nan 0.000 0.531 31 Y N -0.170 120.120 120.300 -0.017 0.000 2.562 31 Y HA 0.531 5.081 4.550 0.000 0.000 0.345 31 Y C -0.514 175.334 175.900 -0.087 0.000 1.045 31 Y CA -1.054 57.019 58.100 -0.044 0.000 1.028 31 Y CB 1.551 39.982 38.460 -0.049 0.000 1.297 31 Y HN 0.381 nan 8.280 nan 0.000 0.463 32 L N 3.954 125.225 121.223 0.081 0.000 2.280 32 L HA 0.449 4.789 4.340 0.000 0.000 0.287 32 L C -1.101 175.689 176.870 -0.134 0.000 1.023 32 L CA -0.605 54.204 54.840 -0.051 0.000 0.819 32 L CB 0.723 42.773 42.059 -0.015 0.000 1.212 32 L HN 0.452 nan 8.230 nan 0.000 0.420 33 I N 4.129 124.447 120.570 -0.420 0.000 2.287 33 I HA 0.256 4.426 4.170 0.000 0.000 0.290 33 I C 0.084 176.028 176.117 -0.289 0.000 1.069 33 I CA -0.071 60.927 61.300 -0.504 0.000 1.237 33 I CB 0.746 38.077 38.000 -1.115 0.000 1.418 33 I HN 0.634 nan 8.210 nan 0.000 0.481 34 Q N 4.376 124.163 119.800 -0.022 0.000 2.271 34 Q HA 0.584 4.924 4.340 0.000 0.000 0.258 34 Q C -0.650 175.538 176.000 0.315 0.000 0.936 34 Q CA -0.476 55.421 55.803 0.156 0.000 0.909 34 Q CB 2.216 31.061 28.738 0.180 0.000 1.253 34 Q HN 0.659 nan 8.270 nan 0.000 0.440 35 S N 1.952 117.871 115.700 0.366 0.000 2.541 35 S HA 0.793 5.263 4.470 0.000 0.000 0.280 35 S C -1.308 173.579 174.600 0.479 0.000 1.112 35 S CA -0.992 57.390 58.200 0.303 0.000 0.925 35 S CB 0.975 64.271 63.200 0.160 0.000 1.067 35 S HN 0.705 nan 8.310 nan 0.000 0.479 36 W N -0.510 120.837 121.300 0.078 0.000 2.988 36 W HA 0.808 5.468 4.660 0.000 0.000 0.355 36 W C -2.449 174.135 176.519 0.108 0.000 1.233 36 W CA -1.243 56.156 57.345 0.090 0.000 1.176 36 W CB 0.695 30.198 29.460 0.072 0.000 1.477 36 W HN 0.445 nan 8.180 nan 0.000 0.582 37 V N 2.422 122.511 119.914 0.291 0.000 2.380 37 V HA 0.272 4.392 4.120 0.000 0.000 0.286 37 V C -0.272 176.005 176.094 0.306 0.000 1.015 37 V CA -0.720 61.699 62.300 0.199 0.000 0.834 37 V CB 0.835 32.806 31.823 0.246 0.000 1.009 37 V HN 0.610 nan 8.190 nan 0.000 0.428 38 E N 3.369 123.722 120.200 0.256 0.000 2.314 38 E HA 0.350 4.700 4.350 0.000 0.000 0.262 38 E C -0.307 176.381 176.600 0.146 0.000 1.093 38 E CA -0.612 55.937 56.400 0.248 0.000 0.908 38 E CB 1.128 30.979 29.700 0.252 0.000 1.091 38 E HN 0.794 nan 8.360 nan 0.000 0.425 39 N N 0.051 118.746 118.700 -0.009 0.000 2.538 39 N HA 0.186 4.926 4.740 0.000 0.000 0.292 39 N C 0.554 176.019 175.510 -0.075 0.000 1.262 39 N CA -0.045 52.798 53.050 -0.345 0.000 0.976 39 N CB 0.249 38.456 38.487 -0.467 0.000 1.161 39 N HN 0.443 nan 8.380 nan 0.000 0.598 40 A N -0.330 122.384 122.820 -0.176 0.000 1.927 40 A HA -0.212 4.108 4.320 0.000 0.000 0.220 40 A C 1.086 178.728 177.584 0.096 0.000 1.185 40 A CA 1.893 53.980 52.037 0.083 0.000 0.639 40 A CB -0.821 18.195 19.000 0.027 0.000 0.820 40 A HN 0.751 nan 8.150 nan 0.000 0.451 41 D N -0.995 119.409 120.400 0.007 0.000 2.324 41 D HA 0.259 4.899 4.640 0.000 0.000 0.235 41 D C 1.273 177.569 176.300 -0.006 0.000 1.095 41 D CA 0.929 54.929 54.000 0.001 0.000 0.871 41 D CB -0.324 40.469 40.800 -0.012 0.000 0.906 41 D HN 0.632 nan 8.370 nan 0.000 0.522 42 G N 1.403 110.210 108.800 0.013 0.000 2.203 42 G HA2 -0.272 3.688 3.960 0.000 0.000 0.263 42 G HA3 -0.272 3.688 3.960 0.000 0.000 0.263 42 G C 0.535 175.459 174.900 0.040 0.000 1.012 42 G CA 0.651 45.758 45.100 0.012 0.000 0.749 42 G HN 0.437 nan 8.290 nan 0.000 0.512 43 V N -2.586 117.346 119.914 0.030 0.000 2.407 43 V HA 0.657 4.777 4.120 0.000 0.000 0.278 43 V C 0.622 176.757 176.094 0.068 0.000 1.037 43 V CA -1.359 60.961 62.300 0.033 0.000 0.900 43 V CB 1.375 33.201 31.823 0.005 0.000 0.983 43 V HN 0.225 nan 8.190 nan 0.000 0.459 44 K N 4.602 125.054 120.400 0.087 0.000 2.021 44 K HA 0.148 4.468 4.320 0.000 0.000 0.238 44 K C -0.269 176.383 176.600 0.085 0.000 1.149 44 K CA 0.084 56.446 56.287 0.126 0.000 1.105 44 K CB -0.372 32.171 32.500 0.071 0.000 1.246 44 K HN 0.992 nan 8.250 nan 0.000 0.307 45 D N -0.457 119.998 120.400 0.091 0.000 2.507 45 D HA 0.169 4.809 4.640 0.000 0.000 0.280 45 D C 1.206 177.564 176.300 0.097 0.000 1.219 45 D CA -0.784 53.256 54.000 0.066 0.000 1.085 45 D CB 0.285 41.112 40.800 0.044 0.000 1.134 45 D HN 0.133 nan 8.370 nan 0.000 0.583 46 G N -1.804 107.036 108.800 0.066 0.000 2.986 46 G HA2 -0.057 3.903 3.960 0.000 0.000 0.213 46 G HA3 -0.057 3.903 3.960 0.000 0.000 0.213 46 G C 1.281 176.197 174.900 0.027 0.000 1.156 46 G CA -0.251 44.882 45.100 0.055 0.000 0.763 46 G HN 0.179 nan 8.290 nan 0.000 0.547 47 R N -0.198 120.337 120.500 0.059 0.000 2.234 47 R HA -0.164 4.176 4.340 0.000 0.000 0.262 47 R C -0.216 175.774 176.300 -0.516 0.000 1.150 47 R CA 1.278 57.332 56.100 -0.077 0.000 0.981 47 R CB -0.450 30.113 30.300 0.440 0.000 0.899 47 R HN 0.387 nan 8.270 nan 0.000 0.458 48 F N -1.506 118.453 119.950 0.015 0.000 2.556 48 F HA 0.494 5.021 4.527 0.000 0.000 0.314 48 F C -0.357 175.460 175.800 0.028 0.000 1.106 48 F CA -0.982 56.985 58.000 -0.056 0.000 0.911 48 F CB 1.622 40.545 39.000 -0.128 0.000 1.190 48 F HN -0.257 nan 8.300 nan 0.000 0.448 49 I N 3.379 124.031 120.570 0.137 0.000 2.465 49 I HA 0.516 4.686 4.170 0.000 0.000 0.291 49 I C -1.096 175.116 176.117 0.158 0.000 1.014 49 I CA -1.030 60.355 61.300 0.140 0.000 1.093 49 I CB 2.078 40.126 38.000 0.080 0.000 1.267 49 I HN 0.195 nan 8.210 nan 0.000 0.431 50 V N 4.192 124.210 119.914 0.173 0.000 2.483 50 V HA 0.580 4.700 4.120 0.000 0.000 0.295 50 V C 0.135 176.321 176.094 0.153 0.000 1.035 50 V CA -0.445 61.955 62.300 0.165 0.000 0.896 50 V CB 1.688 33.615 31.823 0.174 0.000 0.986 50 V HN 0.857 nan 8.190 nan 0.000 0.447 51 T N 2.803 117.433 114.554 0.126 0.000 2.893 51 T HA 0.638 4.988 4.350 0.000 0.000 0.291 51 T C -3.034 171.704 174.700 0.064 0.000 1.028 51 T CA -2.309 59.853 62.100 0.103 0.000 0.995 51 T CB 2.387 71.294 68.868 0.065 0.000 1.051 51 T HN 0.470 nan 8.240 nan 0.000 0.470 52 P HA 0.259 nan 4.420 nan 0.000 0.280 52 P C -1.879 175.588 177.300 0.278 0.000 1.244 52 P CA -1.690 61.482 63.100 0.119 0.000 0.784 52 P CB 0.877 32.593 31.700 0.027 0.000 0.913 53 P HA -0.056 nan 4.420 nan 0.000 0.220 53 P C 0.203 177.633 177.300 0.217 0.000 1.148 53 P CA 1.193 64.415 63.100 0.203 0.000 0.803 53 P CB 0.354 32.139 31.700 0.140 0.000 0.782 54 L N -0.484 120.892 121.223 0.255 0.000 2.588 54 L HA 0.551 4.891 4.340 0.000 0.000 0.263 54 L C -1.399 175.654 176.870 0.305 0.000 0.935 54 L CA -1.036 53.918 54.840 0.189 0.000 0.891 54 L CB 1.465 43.588 42.059 0.107 0.000 1.318 54 L HN -0.051 nan 8.230 nan 0.000 0.409 55 F N 2.959 122.950 119.950 0.068 0.000 2.773 55 F HA 0.968 5.495 4.527 0.000 0.000 0.314 55 F C -1.234 174.608 175.800 0.069 0.000 1.160 55 F CA -0.560 57.476 58.000 0.060 0.000 0.920 55 F CB 0.881 39.914 39.000 0.055 0.000 1.323 55 F HN 0.645 nan 8.300 nan 0.000 0.457 56 A N 1.861 124.809 122.820 0.214 0.000 2.355 56 A HA 0.853 5.173 4.320 0.000 0.000 0.324 56 A C -1.152 176.560 177.584 0.214 0.000 1.117 56 A CA -0.885 51.215 52.037 0.105 0.000 0.785 56 A CB 1.319 20.370 19.000 0.085 0.000 1.254 56 A HN 0.820 nan 8.150 nan 0.000 0.453 57 M N 2.643 122.337 119.600 0.158 0.000 2.006 57 M HA 0.241 4.721 4.480 0.000 0.000 0.314 57 M C -0.785 175.610 176.300 0.158 0.000 0.926 57 M CA -0.050 55.367 55.300 0.195 0.000 0.906 57 M CB 1.378 34.102 32.600 0.206 0.000 1.422 57 M HN 0.585 nan 8.290 nan 0.000 0.397 58 K N 2.650 123.119 120.400 0.115 0.000 2.315 58 K HA 0.487 4.807 4.320 0.000 0.000 0.291 58 K C 0.851 177.500 176.600 0.083 0.000 1.074 58 K CA 0.014 56.346 56.287 0.076 0.000 0.936 58 K CB 0.370 32.902 32.500 0.053 0.000 1.049 58 K HN 0.865 nan 8.250 nan 0.000 0.471 59 G N 3.194 112.049 108.800 0.091 0.000 2.641 59 G HA2 -0.337 3.623 3.960 0.000 0.000 0.254 59 G HA3 -0.337 3.623 3.960 0.000 0.000 0.254 59 G C -0.763 174.197 174.900 0.101 0.000 1.315 59 G CA -0.682 44.472 45.100 0.091 0.000 0.907 59 G HN 0.634 nan 8.290 nan 0.000 0.572 60 K N 0.930 121.376 120.400 0.077 0.000 2.437 60 K HA 0.241 4.561 4.320 0.000 0.000 0.277 60 K C 0.421 177.060 176.600 0.066 0.000 1.073 60 K CA 0.632 56.959 56.287 0.067 0.000 1.105 60 K CB 0.277 32.806 32.500 0.049 0.000 0.881 60 K HN 0.399 nan 8.250 nan 0.000 0.475 61 K N 1.758 122.202 120.400 0.073 0.000 2.367 61 K HA 0.357 4.677 4.320 0.000 0.000 0.272 61 K C -0.904 175.736 176.600 0.067 0.000 1.046 61 K CA -0.767 55.565 56.287 0.075 0.000 0.895 61 K CB 1.697 34.261 32.500 0.107 0.000 1.512 61 K HN 0.353 nan 8.250 nan 0.000 0.433 62 E N 1.782 122.020 120.200 0.063 0.000 2.850 62 E HA 0.199 4.549 4.350 0.000 0.000 0.368 62 E C -1.430 175.194 176.600 0.041 0.000 1.116 62 E CA -0.053 56.378 56.400 0.051 0.000 0.787 62 E CB -0.005 29.715 29.700 0.032 0.000 1.561 62 E HN 0.630 nan 8.360 nan 0.000 0.381 63 N N -0.256 118.480 118.700 0.060 0.000 2.418 63 N HA 0.494 5.234 4.740 0.000 0.000 0.283 63 N C -0.446 175.057 175.510 -0.012 0.000 1.267 63 N CA -0.250 52.796 53.050 -0.007 0.000 0.975 63 N CB 0.681 39.113 38.487 -0.091 0.000 1.167 63 N HN -0.002 nan 8.380 nan 0.000 0.581 64 T N 0.412 114.923 114.554 -0.073 0.000 2.829 64 T HA 0.441 4.791 4.350 0.000 0.000 0.280 64 T C -0.487 174.185 174.700 -0.047 0.000 0.999 64 T CA -0.621 61.456 62.100 -0.039 0.000 0.983 64 T CB 0.616 69.462 68.868 -0.037 0.000 0.968 64 T HN 0.149 nan 8.240 nan 0.000 0.446 65 L N 2.962 124.195 121.223 0.017 0.000 2.309 65 L HA 0.601 4.941 4.340 0.000 0.000 0.282 65 L C 0.117 177.016 176.870 0.048 0.000 1.036 65 L CA -0.873 53.998 54.840 0.051 0.000 0.806 65 L CB 1.319 43.438 42.059 0.099 0.000 1.220 65 L HN 0.435 nan 8.230 nan 0.000 0.429 66 R N 3.103 123.640 120.500 0.062 0.000 2.320 66 R HA 0.459 4.799 4.340 0.000 0.000 0.319 66 R C -1.048 175.334 176.300 0.136 0.000 0.969 66 R CA -0.452 55.696 56.100 0.081 0.000 0.857 66 R CB 1.139 31.474 30.300 0.057 0.000 1.160 66 R HN 0.367 nan 8.270 nan 0.000 0.491 67 I N 4.059 124.744 120.570 0.191 0.000 2.416 67 I HA 0.161 4.331 4.170 0.000 0.000 0.288 67 I C -0.206 176.143 176.117 0.386 0.000 1.051 67 I CA 0.218 61.693 61.300 0.290 0.000 1.375 67 I CB 0.531 38.746 38.000 0.359 0.000 1.407 67 I HN 0.355 nan 8.210 nan 0.000 0.516 68 L N 5.243 126.628 121.223 0.269 0.000 2.313 68 L HA 0.396 4.736 4.340 0.000 0.000 0.283 68 L C -0.189 176.661 176.870 -0.034 0.000 1.013 68 L CA -0.990 53.961 54.840 0.184 0.000 0.816 68 L CB 1.543 43.660 42.059 0.096 0.000 1.236 68 L HN 0.486 nan 8.230 nan 0.000 0.419 69 D N 2.196 122.541 120.400 -0.092 0.000 2.417 69 D HA 0.229 4.869 4.640 0.000 0.000 0.250 69 D C 0.341 176.397 176.300 -0.407 0.000 1.166 69 D CA 0.257 53.952 54.000 -0.509 0.000 0.881 69 D CB 1.880 42.600 40.800 -0.133 0.000 1.164 69 D HN 0.670 nan 8.370 nan 0.000 0.467 70 A N 3.046 125.502 122.820 -0.608 0.000 2.312 70 A HA 0.080 4.400 4.320 0.000 0.000 0.215 70 A C 1.060 178.463 177.584 -0.302 0.000 1.256 70 A CA -0.113 51.720 52.037 -0.339 0.000 0.966 70 A CB 0.237 19.080 19.000 -0.261 0.000 1.053 70 A HN 0.499 nan 8.150 nan 0.000 0.510 71 T N 1.520 115.816 114.554 -0.430 0.000 3.176 71 T HA 0.143 4.493 4.350 0.000 0.000 0.301 71 T C -0.199 174.381 174.700 -0.201 0.000 1.115 71 T CA -0.423 61.504 62.100 -0.290 0.000 1.027 71 T CB -1.434 67.234 68.868 -0.334 0.000 1.063 71 T HN 0.408 nan 8.240 nan 0.000 0.669 72 N N 5.060 123.686 118.700 -0.124 0.000 2.349 72 N HA -0.076 4.664 4.740 0.000 0.000 0.296 72 N C 0.221 175.704 175.510 -0.045 0.000 1.304 72 N CA -0.316 52.694 53.050 -0.067 0.000 1.051 72 N CB -0.193 38.267 38.487 -0.045 0.000 1.466 72 N HN 0.629 nan 8.380 nan 0.000 0.487 73 N N 1.362 120.045 118.700 -0.027 0.000 2.701 73 N HA -0.236 4.504 4.740 0.000 0.000 0.252 73 N C -0.096 175.407 175.510 -0.012 0.000 1.002 73 N CA 0.821 53.878 53.050 0.011 0.000 0.758 73 N CB -0.434 38.077 38.487 0.040 0.000 0.937 73 N HN 0.655 nan 8.380 nan 0.000 0.538 74 Q N -0.859 118.908 119.800 -0.054 0.000 2.280 74 Q HA 0.247 4.587 4.340 0.000 0.000 0.201 74 Q C 0.204 176.183 176.000 -0.036 0.000 0.890 74 Q CA 0.235 56.014 55.803 -0.040 0.000 0.947 74 Q CB 0.709 29.417 28.738 -0.050 0.000 1.081 74 Q HN 0.484 nan 8.270 nan 0.000 0.502 75 L N 0.668 121.859 121.223 -0.054 0.000 2.332 75 L HA 0.476 4.816 4.340 0.000 0.000 0.269 75 L C -2.202 174.703 176.870 0.059 0.000 1.016 75 L CA -2.496 52.325 54.840 -0.031 0.000 0.809 75 L CB 1.259 43.195 42.059 -0.205 0.000 1.280 75 L HN -0.163 nan 8.230 nan 0.000 0.447 76 P HA -0.001 nan 4.420 nan 0.000 0.263 76 P C -0.414 176.978 177.300 0.153 0.000 1.195 76 P CA 0.032 63.197 63.100 0.108 0.000 0.762 76 P CB 0.429 32.196 31.700 0.111 0.000 0.799 77 Q N 1.840 121.704 119.800 0.107 0.000 2.319 77 Q HA -0.011 4.329 4.340 0.000 0.000 0.202 77 Q C 0.579 176.604 176.000 0.041 0.000 0.896 77 Q CA 0.584 56.446 55.803 0.098 0.000 0.942 77 Q CB 0.278 29.062 28.738 0.076 0.000 1.083 77 Q HN 0.594 nan 8.270 nan 0.000 0.510 78 D N -0.012 120.405 120.400 0.027 0.000 2.368 78 D HA 0.031 4.671 4.640 0.000 0.000 0.218 78 D C 0.433 176.706 176.300 -0.046 0.000 1.112 78 D CA -0.086 53.907 54.000 -0.011 0.000 0.834 78 D CB 0.434 41.231 40.800 -0.006 0.000 0.953 78 D HN 0.179 nan 8.370 nan 0.000 0.505 79 R N -1.523 118.957 120.500 -0.034 0.000 2.829 79 R HA 0.284 4.624 4.340 0.000 0.000 0.284 79 R C -1.440 174.865 176.300 0.008 0.000 1.006 79 R CA -0.833 55.217 56.100 -0.082 0.000 0.844 79 R CB 0.474 30.738 30.300 -0.061 0.000 1.309 79 R HN -0.170 nan 8.270 nan 0.000 0.494 80 E N 0.871 121.073 120.200 0.003 0.000 2.373 80 E HA 0.307 4.657 4.350 0.000 0.000 0.263 80 E C -0.725 176.122 176.600 0.412 0.000 1.073 80 E CA -0.275 56.243 56.400 0.197 0.000 0.894 80 E CB 1.426 31.257 29.700 0.219 0.000 1.008 80 E HN 0.388 nan 8.360 nan 0.000 0.420 81 S N 1.637 117.622 115.700 0.475 0.000 2.482 81 S HA 0.313 4.783 4.470 0.000 0.000 0.303 81 S C -0.960 173.912 174.600 0.453 0.000 1.091 81 S CA -0.764 57.748 58.200 0.520 0.000 1.057 81 S CB 0.972 64.522 63.200 0.583 0.000 1.031 81 S HN 0.346 nan 8.310 nan 0.000 0.485 82 L N 3.913 125.252 121.223 0.194 0.000 2.305 82 L HA 0.704 5.044 4.340 0.000 0.000 0.281 82 L C -1.599 175.202 176.870 -0.114 0.000 1.085 82 L CA 0.352 55.027 54.840 -0.275 0.000 0.813 82 L CB -0.326 41.320 42.059 -0.688 0.000 1.157 82 L HN 0.482 nan 8.230 nan 0.000 0.436 83 F N 3.212 122.759 119.950 -0.672 0.000 2.620 83 F HA 0.590 5.117 4.527 0.000 0.000 0.320 83 F C -1.148 174.173 175.800 -0.798 0.000 1.069 83 F CA -0.649 57.052 58.000 -0.499 0.000 0.953 83 F CB 1.554 40.307 39.000 -0.411 0.000 1.322 83 F HN 0.402 nan 8.300 nan 0.000 0.479 84 W N 2.711 123.973 121.300 -0.063 0.000 2.538 84 W HA 0.660 5.320 4.660 0.000 0.000 0.322 84 W C -0.547 175.869 176.519 -0.173 0.000 1.028 84 W CA -0.545 56.713 57.345 -0.146 0.000 1.228 84 W CB 1.728 31.106 29.460 -0.136 0.000 1.356 84 W HN 0.188 nan 8.180 nan 0.000 0.452 85 M N 4.069 123.642 119.600 -0.045 0.000 2.157 85 M HA 0.379 4.859 4.480 0.000 0.000 0.354 85 M C -1.094 175.041 176.300 -0.276 0.000 1.170 85 M CA -0.171 55.030 55.300 -0.166 0.000 1.060 85 M CB 0.644 33.154 32.600 -0.150 0.000 1.615 85 M HN 0.440 nan 8.290 nan 0.000 0.460 86 N N 3.280 121.606 118.700 -0.623 0.000 2.342 86 N HA 0.534 5.274 4.740 0.000 0.000 0.293 86 N C -1.633 173.398 175.510 -0.798 0.000 1.026 86 N CA -0.561 51.967 53.050 -0.871 0.000 0.857 86 N CB 2.354 39.861 38.487 -1.633 0.000 1.256 86 N HN 0.322 nan 8.380 nan 0.000 0.484 87 V N 1.819 121.484 119.914 -0.415 0.000 2.376 87 V HA 0.348 4.468 4.120 0.000 0.000 0.287 87 V C -0.172 175.859 176.094 -0.106 0.000 1.015 87 V CA -0.814 61.369 62.300 -0.195 0.000 0.834 87 V CB 1.100 32.867 31.823 -0.094 0.000 1.001 87 V HN 0.602 nan 8.190 nan 0.000 0.428 88 K N 4.182 124.603 120.400 0.035 0.000 2.159 88 K HA 0.825 5.145 4.320 0.000 0.000 0.266 88 K C -0.436 176.188 176.600 0.040 0.000 0.975 88 K CA -0.478 55.876 56.287 0.111 0.000 0.865 88 K CB 1.807 34.506 32.500 0.331 0.000 1.087 88 K HN 0.708 nan 8.250 nan 0.000 0.446 89 A N 6.361 129.183 122.820 0.003 0.000 2.277 89 A HA 0.415 4.735 4.320 0.000 0.000 0.318 89 A C -0.441 177.217 177.584 0.123 0.000 1.339 89 A CA -0.897 51.128 52.037 -0.019 0.000 0.875 89 A CB 0.031 18.890 19.000 -0.235 0.000 1.158 89 A HN 0.778 nan 8.150 nan 0.000 0.514 90 I N 5.139 125.794 120.570 0.141 0.000 2.312 90 I HA 0.284 4.454 4.170 0.000 0.000 0.291 90 I C -2.024 174.189 176.117 0.160 0.000 1.031 90 I CA -1.949 59.430 61.300 0.132 0.000 1.293 90 I CB 1.703 39.739 38.000 0.059 0.000 1.403 90 I HN 0.455 nan 8.210 nan 0.000 0.484 91 P HA 0.175 nan 4.420 nan 0.000 0.284 91 P C -0.407 176.849 177.300 -0.074 0.000 1.253 91 P CA -0.322 62.743 63.100 -0.059 0.000 0.800 91 P CB 1.279 32.971 31.700 -0.014 0.000 0.961 92 S N 2.426 118.048 115.700 -0.131 0.000 2.589 92 S HA 0.210 4.680 4.470 0.000 0.000 0.265 92 S C 0.609 175.171 174.600 -0.062 0.000 1.342 92 S CA -0.416 57.736 58.200 -0.080 0.000 1.005 92 S CB 0.097 63.244 63.200 -0.088 0.000 0.909 92 S HN 0.536 nan 8.310 nan 0.000 0.555 93 M N 2.324 121.900 119.600 -0.041 0.000 2.249 93 M HA 0.151 4.631 4.480 0.000 0.000 0.351 93 M C -0.659 175.621 176.300 -0.032 0.000 1.180 93 M CA -0.365 54.916 55.300 -0.031 0.000 1.127 93 M CB 0.769 33.357 32.600 -0.020 0.000 1.546 93 M HN 0.507 nan 8.290 nan 0.000 0.461 94 D N 3.777 124.160 120.400 -0.028 0.000 2.422 94 D HA 0.135 4.775 4.640 0.000 0.000 0.227 94 D C 0.368 176.657 176.300 -0.019 0.000 1.190 94 D CA 0.041 54.025 54.000 -0.026 0.000 0.905 94 D CB 0.646 41.431 40.800 -0.024 0.000 1.034 94 D HN 0.486 nan 8.370 nan 0.000 0.507 95 K N 0.870 121.259 120.400 -0.018 0.000 2.520 95 K HA -0.134 4.186 4.320 0.000 0.000 0.197 95 K C 1.864 178.458 176.600 -0.011 0.000 1.044 95 K CA 1.011 57.290 56.287 -0.014 0.000 0.938 95 K CB 0.028 32.520 32.500 -0.013 0.000 0.767 95 K HN 0.382 nan 8.250 nan 0.000 0.481 96 S N 0.167 115.860 115.700 -0.012 0.000 2.404 96 S HA 0.005 4.475 4.470 0.000 0.000 0.223 96 S C 1.076 175.672 174.600 -0.008 0.000 1.040 96 S CA 0.207 58.402 58.200 -0.009 0.000 0.957 96 S CB 0.081 63.275 63.200 -0.010 0.000 0.826 96 S HN 0.030 nan 8.310 nan 0.000 0.491 97 K N 1.932 122.327 120.400 -0.009 0.000 3.165 97 K HA 0.265 4.585 4.320 0.000 0.000 0.270 97 K C 0.762 177.358 176.600 -0.007 0.000 1.111 97 K CA -0.224 56.059 56.287 -0.007 0.000 1.216 97 K CB -0.082 32.414 32.500 -0.007 0.000 1.229 97 K HN 0.332 nan 8.250 nan 0.000 0.435 98 L N 0.965 122.184 121.223 -0.007 0.000 2.023 98 L HA -0.113 4.227 4.340 0.000 0.000 0.205 98 L C 1.933 178.800 176.870 -0.005 0.000 1.073 98 L CA 2.016 56.853 54.840 -0.006 0.000 0.745 98 L CB -0.715 41.340 42.059 -0.006 0.000 0.900 98 L HN 0.323 nan 8.230 nan 0.000 0.435 99 T N -3.159 111.392 114.554 -0.004 0.000 3.252 99 T HA 0.103 4.453 4.350 0.000 0.000 0.250 99 T C 0.507 175.205 174.700 -0.003 0.000 1.123 99 T CA -0.201 61.897 62.100 -0.004 0.000 1.006 99 T CB -0.167 68.699 68.868 -0.003 0.000 0.992 99 T HN 0.286 nan 8.240 nan 0.000 0.547 100 E N 1.373 121.571 120.200 -0.003 0.000 2.222 100 E HA 0.403 4.753 4.350 0.000 0.000 0.267 100 E C -0.676 175.922 176.600 -0.003 0.000 0.963 100 E CA -1.104 55.294 56.400 -0.003 0.000 0.837 100 E CB 0.697 30.395 29.700 -0.003 0.000 1.183 100 E HN 0.093 nan 8.360 nan 0.000 0.403 101 N N 1.492 120.191 118.700 -0.002 0.000 2.444 101 N HA 0.196 4.936 4.740 0.000 0.000 0.271 101 N C -0.632 174.877 175.510 -0.001 0.000 1.069 101 N CA 0.004 53.053 53.050 -0.002 0.000 0.965 101 N CB 1.291 39.778 38.487 -0.001 0.000 1.092 101 N HN 0.524 nan 8.380 nan 0.000 0.476 102 T N -1.111 113.442 114.554 -0.001 0.000 2.865 102 T HA 0.695 5.045 4.350 0.000 0.000 0.294 102 T C -1.200 173.501 174.700 0.001 0.000 1.119 102 T CA -0.841 61.259 62.100 -0.000 0.000 1.007 102 T CB 1.374 70.241 68.868 -0.001 0.000 1.225 102 T HN 0.184 nan 8.240 nan 0.000 0.515 103 L N 1.164 122.389 121.223 0.003 0.000 2.518 103 L HA 0.505 4.845 4.340 0.000 0.000 0.262 103 L C -0.686 176.189 176.870 0.009 0.000 0.982 103 L CA -0.211 54.633 54.840 0.006 0.000 0.873 103 L CB 1.728 43.791 42.059 0.006 0.000 1.198 103 L HN 0.886 nan 8.230 nan 0.000 0.427 104 Q N 3.828 123.634 119.800 0.010 0.000 2.278 104 Q HA 0.564 4.904 4.340 0.000 0.000 0.257 104 Q C -1.011 175.004 176.000 0.024 0.000 0.928 104 Q CA -0.508 55.304 55.803 0.016 0.000 0.932 104 Q CB 1.436 30.181 28.738 0.011 0.000 1.221 104 Q HN 0.687 nan 8.270 nan 0.000 0.434 105 L N 1.414 122.657 121.223 0.034 0.000 2.416 105 L HA 0.730 5.070 4.340 0.000 0.000 0.262 105 L C -0.324 176.582 176.870 0.059 0.000 1.093 105 L CA -0.780 54.084 54.840 0.040 0.000 0.801 105 L CB 1.379 43.460 42.059 0.037 0.000 1.191 105 L HN 0.644 nan 8.230 nan 0.000 0.459 106 A N 2.372 125.226 122.820 0.056 0.000 2.499 106 A HA 0.572 4.892 4.320 0.000 0.000 0.280 106 A C -0.920 176.694 177.584 0.051 0.000 1.135 106 A CA -0.461 51.618 52.037 0.070 0.000 0.744 106 A CB 0.541 19.583 19.000 0.070 0.000 1.213 106 A HN 0.388 nan 8.150 nan 0.000 0.434 107 I N 2.024 122.612 120.570 0.031 0.000 2.634 107 I HA 0.347 4.517 4.170 0.000 0.000 0.284 107 I C 0.092 176.206 176.117 -0.006 0.000 1.124 107 I CA 0.173 61.473 61.300 -0.000 0.000 1.417 107 I CB 0.692 38.672 38.000 -0.034 0.000 1.396 107 I HN 0.504 nan 8.210 nan 0.000 0.571 108 I N 4.203 124.769 120.570 -0.007 0.000 2.571 108 I HA 0.274 4.444 4.170 0.000 0.000 0.289 108 I C -0.621 175.466 176.117 -0.051 0.000 1.115 108 I CA -0.409 60.879 61.300 -0.020 0.000 1.045 108 I CB 1.901 39.918 38.000 0.029 0.000 1.238 108 I HN 0.385 nan 8.210 nan 0.000 0.424 109 S N 5.266 120.919 115.700 -0.078 0.000 2.480 109 S HA 0.523 4.993 4.470 0.000 0.000 0.286 109 S C -0.289 174.254 174.600 -0.096 0.000 1.180 109 S CA -0.646 57.513 58.200 -0.069 0.000 1.075 109 S CB 1.233 64.397 63.200 -0.060 0.000 0.996 109 S HN 0.592 nan 8.310 nan 0.000 0.487 110 R N 3.654 124.122 120.500 -0.054 0.000 2.371 110 R HA 0.568 4.908 4.340 0.000 0.000 0.312 110 R C -0.758 175.597 176.300 0.091 0.000 0.980 110 R CA -0.539 55.547 56.100 -0.024 0.000 0.867 110 R CB 0.232 30.507 30.300 -0.043 0.000 1.163 110 R HN 0.804 nan 8.270 nan 0.000 0.492 111 I N 0.460 121.066 120.570 0.059 0.000 2.603 111 I HA 0.507 4.677 4.170 0.000 0.000 0.300 111 I C -0.643 175.407 176.117 -0.112 0.000 1.017 111 I CA -1.300 60.016 61.300 0.026 0.000 1.098 111 I CB 2.204 40.178 38.000 -0.042 0.000 1.279 111 I HN 0.460 nan 8.210 nan 0.000 0.437 112 K N 4.115 124.305 120.400 -0.351 0.000 2.355 112 K HA 0.404 4.724 4.320 0.000 0.000 0.270 112 K C -0.895 175.262 176.600 -0.739 0.000 1.003 112 K CA -0.493 55.237 56.287 -0.928 0.000 0.957 112 K CB 1.049 32.859 32.500 -1.151 0.000 0.939 112 K HN 0.486 nan 8.250 nan 0.000 0.482 113 L N 2.951 123.652 121.223 -0.871 0.000 2.404 113 L HA 0.344 4.684 4.340 0.000 0.000 0.272 113 L C -1.825 174.636 176.870 -0.681 0.000 0.980 113 L CA -0.531 53.944 54.840 -0.608 0.000 0.836 113 L CB 0.833 42.592 42.059 -0.500 0.000 1.238 113 L HN 0.430 nan 8.230 nan 0.000 0.408 114 Y N 4.166 124.306 120.300 -0.267 0.000 2.360 114 Y HA 0.405 4.955 4.550 0.000 0.000 0.337 114 Y C -0.791 175.041 175.900 -0.113 0.000 1.039 114 Y CA -0.237 57.750 58.100 -0.187 0.000 1.109 114 Y CB 1.435 39.826 38.460 -0.115 0.000 1.201 114 Y HN 0.569 nan 8.280 nan 0.000 0.458 115 Y N 4.260 124.538 120.300 -0.036 0.000 2.383 115 Y HA 0.424 4.974 4.550 0.000 0.000 0.344 115 Y C -0.179 175.758 175.900 0.062 0.000 0.986 115 Y CA -1.000 57.082 58.100 -0.030 0.000 1.175 115 Y CB 0.487 38.880 38.460 -0.111 0.000 1.152 115 Y HN 0.582 nan 8.280 nan 0.000 0.511 116 R N 8.514 128.791 120.500 -0.372 0.000 2.272 116 R HA 0.406 4.746 4.340 0.000 0.000 0.323 116 R C -2.816 173.250 176.300 -0.391 0.000 1.002 116 R CA -2.212 53.714 56.100 -0.291 0.000 0.900 116 R CB 0.656 30.874 30.300 -0.138 0.000 1.151 116 R HN 0.461 nan 8.270 nan 0.000 0.507 117 P HA -0.111 nan 4.420 nan 0.000 0.257 117 P C 0.182 177.401 177.300 -0.136 0.000 1.162 117 P CA 0.455 63.444 63.100 -0.184 0.000 0.762 117 P CB 0.915 32.582 31.700 -0.055 0.000 0.753 118 A N 4.851 127.607 122.820 -0.106 0.000 2.054 118 A HA -0.234 4.086 4.320 0.000 0.000 0.223 118 A C 0.753 178.315 177.584 -0.035 0.000 1.169 118 A CA 1.637 53.638 52.037 -0.061 0.000 0.655 118 A CB -0.610 18.370 19.000 -0.033 0.000 0.812 118 A HN 0.518 nan 8.150 nan 0.000 0.462 119 K N -0.366 120.016 120.400 -0.030 0.000 2.425 119 K HA 0.684 5.005 4.320 0.000 0.000 0.259 119 K C -1.432 175.154 176.600 -0.023 0.000 0.978 119 K CA -0.060 56.218 56.287 -0.016 0.000 0.883 119 K CB 1.400 33.897 32.500 -0.005 0.000 1.110 119 K HN 0.253 nan 8.250 nan 0.000 0.436 120 L N 1.620 122.835 121.223 -0.012 0.000 2.445 120 L HA 0.461 4.801 4.340 0.000 0.000 0.262 120 L C 0.589 177.479 176.870 0.033 0.000 0.974 120 L CA -0.638 54.195 54.840 -0.012 0.000 0.822 120 L CB 1.997 44.023 42.059 -0.054 0.000 1.339 120 L HN 0.703 nan 8.230 nan 0.000 0.409 121 A N 2.647 125.487 122.820 0.035 0.000 1.861 121 A HA 0.075 4.395 4.320 0.000 0.000 0.214 121 A C 0.707 178.334 177.584 0.072 0.000 1.322 121 A CA 0.469 52.532 52.037 0.043 0.000 0.601 121 A CB -0.457 18.561 19.000 0.030 0.000 0.966 121 A HN 0.586 nan 8.150 nan 0.000 0.471 122 L N 2.613 123.890 121.223 0.091 0.000 2.737 122 L HA 0.065 4.405 4.340 0.000 0.000 0.275 122 L C -1.994 174.952 176.870 0.128 0.000 1.179 122 L CA -0.868 54.032 54.840 0.099 0.000 0.970 122 L CB 0.087 42.217 42.059 0.117 0.000 1.268 122 L HN 0.277 nan 8.230 nan 0.000 0.485 123 P HA 0.093 nan 4.420 nan 0.000 0.271 123 P C -2.179 174.987 177.300 -0.223 0.000 1.220 123 P CA -1.397 61.690 63.100 -0.021 0.000 0.768 123 P CB 0.552 32.239 31.700 -0.022 0.000 0.848 124 P HA -0.264 nan 4.420 nan 0.000 0.218 124 P C 0.981 178.013 177.300 -0.446 0.000 1.154 124 P CA 1.878 64.476 63.100 -0.838 0.000 0.872 124 P CB -0.216 31.152 31.700 -0.552 0.000 0.790 125 D N -0.582 119.678 120.400 -0.234 0.000 2.350 125 D HA -0.178 4.462 4.640 0.000 0.000 0.216 125 D C 1.503 177.731 176.300 -0.120 0.000 0.968 125 D CA 0.687 54.604 54.000 -0.139 0.000 0.894 125 D CB -0.949 39.812 40.800 -0.065 0.000 0.909 125 D HN 0.336 nan 8.370 nan 0.000 0.520 126 Q N -0.357 119.358 119.800 -0.141 0.000 2.341 126 Q HA 0.473 4.813 4.340 0.000 0.000 0.325 126 Q C 0.223 176.163 176.000 -0.099 0.000 0.920 126 Q CA -0.298 55.451 55.803 -0.090 0.000 1.065 126 Q CB 0.378 29.082 28.738 -0.057 0.000 1.218 126 Q HN 0.266 nan 8.270 nan 0.000 0.434 127 A N -0.626 122.109 122.820 -0.142 0.000 2.074 127 A HA 0.359 4.679 4.320 0.000 0.000 0.200 127 A C 1.749 179.312 177.584 -0.037 0.000 1.335 127 A CA 0.655 52.625 52.037 -0.110 0.000 0.922 127 A CB -0.040 18.826 19.000 -0.222 0.000 0.972 127 A HN 0.419 nan 8.150 nan 0.000 0.475 128 A N 1.006 123.815 122.820 -0.019 0.000 2.259 128 A HA -0.007 4.313 4.320 0.000 0.000 0.212 128 A C 1.544 179.229 177.584 0.169 0.000 1.178 128 A CA 1.459 53.547 52.037 0.085 0.000 0.734 128 A CB -0.665 18.389 19.000 0.089 0.000 0.774 128 A HN 0.780 nan 8.150 nan 0.000 0.481 129 E N -1.052 119.205 120.200 0.095 0.000 2.372 129 E HA 0.050 4.400 4.350 0.000 0.000 0.201 129 E C 1.030 177.691 176.600 0.102 0.000 0.938 129 E CA -0.126 56.346 56.400 0.120 0.000 0.944 129 E CB -0.113 29.622 29.700 0.058 0.000 0.937 129 E HN 0.235 nan 8.360 nan 0.000 0.495 130 K N 1.096 121.525 120.400 0.048 0.000 2.555 130 K HA 0.045 4.365 4.320 0.000 0.000 0.193 130 K C 0.403 176.994 176.600 -0.016 0.000 1.032 130 K CA 0.012 56.309 56.287 0.018 0.000 1.004 130 K CB -0.193 32.307 32.500 0.000 0.000 0.804 130 K HN 0.189 nan 8.250 nan 0.000 0.496 131 L N 2.549 123.764 121.223 -0.012 0.000 2.515 131 L HA 0.035 4.375 4.340 0.000 0.000 0.281 131 L C 0.153 176.903 176.870 -0.200 0.000 1.131 131 L CA 0.368 55.100 54.840 -0.181 0.000 0.905 131 L CB -0.193 41.694 42.059 -0.286 0.000 1.246 131 L HN -0.009 nan 8.230 nan 0.000 0.463 132 R N 3.378 123.718 120.500 -0.266 0.000 2.606 132 R HA 0.660 5.000 4.340 0.000 0.000 0.249 132 R C -0.897 175.122 176.300 -0.468 0.000 1.127 132 R CA -0.587 55.436 56.100 -0.128 0.000 1.133 132 R CB 0.979 31.256 30.300 -0.037 0.000 1.243 132 R HN 0.426 nan 8.270 nan 0.000 0.558 133 F N -0.852 119.073 119.950 -0.041 0.000 2.790 133 F HA 0.574 5.101 4.527 0.000 0.000 0.337 133 F C -0.287 175.499 175.800 -0.024 0.000 1.163 133 F CA -0.879 57.096 58.000 -0.041 0.000 0.997 133 F CB 1.281 40.259 39.000 -0.036 0.000 1.437 133 F HN 0.213 nan 8.300 nan 0.000 0.512 134 R N 1.301 121.926 120.500 0.209 0.000 3.008 134 R HA 0.339 4.679 4.340 0.000 0.000 0.284 134 R C -1.651 174.707 176.300 0.097 0.000 1.187 134 R CA -0.638 55.525 56.100 0.105 0.000 1.139 134 R CB 1.209 31.539 30.300 0.049 0.000 1.273 134 R HN 0.919 nan 8.270 nan 0.000 0.410 135 R N 1.649 122.194 120.500 0.075 0.000 2.719 135 R HA 0.828 5.168 4.340 0.000 0.000 0.233 135 R C -0.685 175.636 176.300 0.035 0.000 1.257 135 R CA -0.914 55.218 56.100 0.055 0.000 1.109 135 R CB 1.497 31.821 30.300 0.039 0.000 1.447 135 R HN 0.413 nan 8.270 nan 0.000 0.537 136 S N -2.318 113.398 115.700 0.028 0.000 2.656 136 S HA 0.349 4.819 4.470 0.000 0.000 0.265 136 S C -0.815 173.795 174.600 0.017 0.000 1.110 136 S CA -0.270 57.942 58.200 0.020 0.000 0.821 136 S CB 1.233 64.445 63.200 0.019 0.000 1.099 136 S HN 0.739 nan 8.310 nan 0.000 0.471 137 A N 0.617 123.445 122.820 0.013 0.000 2.281 137 A HA 0.286 4.606 4.320 0.000 0.000 0.231 137 A C 0.723 178.315 177.584 0.012 0.000 1.317 137 A CA 1.300 53.344 52.037 0.011 0.000 0.959 137 A CB -1.365 17.640 19.000 0.009 0.000 0.900 137 A HN 0.764 nan 8.150 nan 0.000 0.497 138 N N -3.349 115.360 118.700 0.016 0.000 2.584 138 N HA 0.032 4.772 4.740 0.000 0.000 0.318 138 N C 0.020 175.543 175.510 0.021 0.000 0.669 138 N CA 0.337 53.397 53.050 0.016 0.000 1.248 138 N CB 0.168 38.664 38.487 0.014 0.000 1.659 138 N HN -0.022 nan 8.380 nan 0.000 1.460 139 S N 0.099 115.813 115.700 0.023 0.000 2.585 139 S HA 0.534 5.004 4.470 0.000 0.000 0.277 139 S C -0.596 174.029 174.600 0.042 0.000 1.241 139 S CA -0.682 57.535 58.200 0.029 0.000 1.041 139 S CB 1.054 64.267 63.200 0.023 0.000 0.987 139 S HN 0.345 nan 8.310 nan 0.000 0.512 140 L N 3.052 124.309 121.223 0.055 0.000 2.511 140 L HA 0.265 4.605 4.340 0.000 0.000 0.252 140 L C -0.670 176.256 176.870 0.093 0.000 1.542 140 L CA -0.366 54.531 54.840 0.094 0.000 0.822 140 L CB 0.277 42.399 42.059 0.105 0.000 1.050 140 L HN 0.620 nan 8.230 nan 0.000 0.516 141 T N 3.240 117.825 114.554 0.052 0.000 2.765 141 T HA 0.166 4.517 4.350 0.000 0.000 0.284 141 T C 0.622 175.280 174.700 -0.071 0.000 0.946 141 T CA -0.109 61.991 62.100 -0.001 0.000 1.185 141 T CB 0.084 68.946 68.868 -0.010 0.000 0.887 141 T HN 0.242 nan 8.240 nan 0.000 0.532 142 L N 3.673 124.814 121.223 -0.136 0.000 2.464 142 L HA 0.475 4.815 4.340 0.000 0.000 0.264 142 L C 0.551 177.246 176.870 -0.291 0.000 1.199 142 L CA -0.052 54.579 54.840 -0.349 0.000 0.818 142 L CB 0.509 42.394 42.059 -0.290 0.000 1.102 142 L HN 0.708 nan 8.230 nan 0.000 0.473 143 I N 2.369 122.713 120.570 -0.377 0.000 2.588 143 I HA 0.185 4.355 4.170 0.000 0.000 0.278 143 I C -0.908 175.073 176.117 -0.226 0.000 1.144 143 I CA -0.400 60.756 61.300 -0.240 0.000 1.074 143 I CB 1.179 39.074 38.000 -0.176 0.000 1.235 143 I HN 0.574 nan 8.210 nan 0.000 0.472 144 N N 9.702 128.290 118.700 -0.187 0.000 2.420 144 N HA 0.431 5.171 4.740 0.000 0.000 0.249 144 N C -2.032 173.413 175.510 -0.109 0.000 1.033 144 N CA -2.303 50.657 53.050 -0.149 0.000 0.944 144 N CB 1.324 39.722 38.487 -0.147 0.000 1.113 144 N HN 0.364 nan 8.380 nan 0.000 0.502 145 P HA 0.040 nan 4.420 nan 0.000 0.255 145 P C 0.122 177.404 177.300 -0.030 0.000 1.248 145 P CA 0.228 63.296 63.100 -0.054 0.000 0.807 145 P CB 0.061 31.735 31.700 -0.042 0.000 1.150 146 T N -2.044 112.503 114.554 -0.012 0.000 2.788 146 T HA 0.296 4.646 4.350 0.000 0.000 0.280 146 T C -1.784 172.924 174.700 0.013 0.000 0.984 146 T CA -1.733 60.398 62.100 0.052 0.000 0.972 146 T CB 0.805 69.757 68.868 0.139 0.000 1.039 146 T HN -0.123 nan 8.240 nan 0.000 0.530 147 P HA 0.187 nan 4.420 nan 0.000 0.257 147 P C -0.824 176.252 177.300 -0.374 0.000 1.281 147 P CA -0.050 62.920 63.100 -0.217 0.000 0.826 147 P CB -0.197 31.321 31.700 -0.303 0.000 1.237 148 Y N -1.050 119.184 120.300 -0.109 0.000 2.496 148 Y HA 0.398 4.948 4.550 0.000 0.000 0.331 148 Y C 0.549 176.342 175.900 -0.179 0.000 1.140 148 Y CA -1.343 56.678 58.100 -0.132 0.000 1.166 148 Y CB 0.340 38.711 38.460 -0.148 0.000 1.249 148 Y HN -0.232 nan 8.280 nan 0.000 0.479 149 Y N 2.252 122.452 120.300 -0.166 0.000 2.486 149 Y HA 0.270 4.820 4.550 0.000 0.000 0.348 149 Y C -0.232 175.584 175.900 -0.140 0.000 1.000 149 Y CA -0.140 57.863 58.100 -0.162 0.000 1.253 149 Y CB 0.203 38.539 38.460 -0.207 0.000 1.140 149 Y HN 0.289 nan 8.280 nan 0.000 0.526 150 L N 4.581 125.823 121.223 0.031 0.000 2.281 150 L HA 0.242 4.582 4.340 0.000 0.000 0.285 150 L C 0.325 177.246 176.870 0.085 0.000 1.074 150 L CA -0.203 54.653 54.840 0.026 0.000 0.817 150 L CB 0.506 42.549 42.059 -0.026 0.000 1.168 150 L HN 0.548 nan 8.230 nan 0.000 0.434 151 T N 3.071 117.683 114.554 0.098 0.000 3.477 151 T HA 0.198 4.548 4.350 0.000 0.000 0.347 151 T C 0.341 175.110 174.700 0.114 0.000 1.567 151 T CA -0.321 61.856 62.100 0.129 0.000 1.169 151 T CB 0.101 69.053 68.868 0.140 0.000 1.196 151 T HN 0.204 nan 8.240 nan 0.000 0.768 152 V N 3.396 123.370 119.914 0.100 0.000 2.529 152 V HA 0.365 4.485 4.120 0.000 0.000 0.292 152 V C 0.852 177.027 176.094 0.135 0.000 1.028 152 V CA 0.275 62.647 62.300 0.120 0.000 1.074 152 V CB 0.991 32.840 31.823 0.043 0.000 0.958 152 V HN 0.773 nan 8.190 nan 0.000 0.481 153 T N 2.899 117.554 114.554 0.170 0.000 2.843 153 T HA 0.413 4.763 4.350 0.000 0.000 0.302 153 T C -0.091 174.695 174.700 0.143 0.000 1.232 153 T CA -0.319 61.862 62.100 0.134 0.000 1.009 153 T CB 1.423 70.354 68.868 0.106 0.000 1.254 153 T HN 0.867 nan 8.240 nan 0.000 0.504 154 E N 0.058 120.322 120.200 0.106 0.000 2.722 154 E HA -0.192 4.158 4.350 0.000 0.000 0.265 154 E C -0.583 176.088 176.600 0.119 0.000 1.081 154 E CA 0.217 56.670 56.400 0.089 0.000 0.781 154 E CB -1.145 28.596 29.700 0.068 0.000 1.372 154 E HN 0.458 nan 8.360 nan 0.000 0.423 155 L N 2.113 123.423 121.223 0.145 0.000 2.385 155 L HA 0.148 4.488 4.340 0.000 0.000 0.281 155 L C -0.098 176.833 176.870 0.102 0.000 1.106 155 L CA 0.194 55.136 54.840 0.171 0.000 0.856 155 L CB 0.332 42.497 42.059 0.176 0.000 1.186 155 L HN -0.002 nan 8.230 nan 0.000 0.453 156 N N 4.306 123.052 118.700 0.076 0.000 2.319 156 N HA 0.415 5.155 4.740 0.000 0.000 0.305 156 N C -0.225 175.288 175.510 0.004 0.000 1.103 156 N CA -0.288 52.784 53.050 0.035 0.000 0.815 156 N CB 1.963 40.464 38.487 0.023 0.000 1.288 156 N HN 0.601 nan 8.380 nan 0.000 0.493 157 A N 0.546 123.363 122.820 -0.004 0.000 2.503 157 A HA 0.443 4.763 4.320 0.000 0.000 0.263 157 A C 1.442 179.008 177.584 -0.030 0.000 1.360 157 A CA 0.525 52.545 52.037 -0.028 0.000 0.969 157 A CB -1.195 17.799 19.000 -0.012 0.000 1.000 157 A HN 0.983 nan 8.150 nan 0.000 0.530 158 G N -0.324 108.461 108.800 -0.025 0.000 5.229 158 G HA2 -0.456 3.504 3.960 0.000 0.000 0.250 158 G HA3 -0.456 3.504 3.960 0.000 0.000 0.250 158 G C 1.426 176.319 174.900 -0.012 0.000 1.380 158 G CA 1.251 46.337 45.100 -0.022 0.000 0.933 158 G HN 0.650 nan 8.290 nan 0.000 0.731 159 T N 2.167 116.714 114.554 -0.011 0.000 2.472 159 T HA 0.109 4.459 4.350 0.000 0.000 0.249 159 T C 1.375 176.074 174.700 -0.001 0.000 1.205 159 T CA 1.652 63.748 62.100 -0.006 0.000 1.268 159 T CB -0.178 68.687 68.868 -0.005 0.000 0.872 159 T HN 0.647 nan 8.240 nan 0.000 0.393 160 R N 0.973 121.474 120.500 0.002 0.000 2.679 160 R HA 0.419 4.759 4.340 0.000 0.000 0.269 160 R C -0.031 176.276 176.300 0.012 0.000 1.076 160 R CA -0.106 55.999 56.100 0.007 0.000 1.160 160 R CB 0.213 30.519 30.300 0.009 0.000 1.054 160 R HN 0.209 nan 8.270 nan 0.000 0.507 161 V N 3.336 123.261 119.914 0.017 0.000 3.709 161 V HA 0.541 4.661 4.120 0.000 0.000 0.276 161 V C 0.027 176.140 176.094 0.032 0.000 0.967 161 V CA -0.273 62.042 62.300 0.025 0.000 0.944 161 V CB 0.629 32.467 31.823 0.026 0.000 1.243 161 V HN 0.696 nan 8.190 nan 0.000 0.413 162 L N -0.625 120.623 121.223 0.042 0.000 2.828 162 L HA 0.478 4.818 4.340 0.000 0.000 0.264 162 L C -1.459 175.442 176.870 0.051 0.000 1.106 162 L CA -0.871 53.997 54.840 0.046 0.000 0.955 162 L CB 1.782 43.875 42.059 0.057 0.000 1.558 162 L HN 0.503 nan 8.230 nan 0.000 0.386 163 E N 1.281 121.512 120.200 0.051 0.000 2.229 163 E HA 0.217 4.567 4.350 0.000 0.000 0.283 163 E C -0.489 176.149 176.600 0.063 0.000 1.030 163 E CA -0.190 56.241 56.400 0.051 0.000 0.836 163 E CB 0.492 30.218 29.700 0.044 0.000 1.068 163 E HN 0.267 nan 8.360 nan 0.000 0.401 164 N N 1.763 120.502 118.700 0.066 0.000 2.237 164 N HA 0.186 4.926 4.740 0.000 0.000 0.222 164 N C -0.759 174.796 175.510 0.076 0.000 1.311 164 N CA 0.826 53.923 53.050 0.078 0.000 0.880 164 N CB 0.498 39.033 38.487 0.080 0.000 1.106 164 N HN 0.518 nan 8.380 nan 0.000 0.435 165 A N -0.009 122.860 122.820 0.083 0.000 2.594 165 A HA 0.529 4.849 4.320 0.000 0.000 0.295 165 A C -1.608 176.036 177.584 0.099 0.000 1.071 165 A CA -0.577 51.506 52.037 0.077 0.000 0.685 165 A CB 1.281 20.308 19.000 0.045 0.000 1.285 165 A HN 0.430 nan 8.150 nan 0.000 0.405 166 L N 2.219 123.515 121.223 0.122 0.000 2.366 166 L HA 0.588 4.928 4.340 0.000 0.000 0.266 166 L C -1.128 175.833 176.870 0.150 0.000 1.010 166 L CA -0.349 54.602 54.840 0.185 0.000 0.879 166 L CB 1.088 43.305 42.059 0.263 0.000 1.228 166 L HN 0.406 nan 8.230 nan 0.000 0.439 167 V N 7.328 127.282 119.914 0.067 0.000 2.372 167 V HA 0.369 4.489 4.120 0.000 0.000 0.261 167 V C -1.771 174.249 176.094 -0.123 0.000 1.055 167 V CA -1.372 60.910 62.300 -0.030 0.000 0.930 167 V CB 0.440 32.202 31.823 -0.102 0.000 1.031 167 V HN 0.635 nan 8.190 nan 0.000 0.479 168 P HA 0.126 nan 4.420 nan 0.000 0.268 168 P C -2.696 174.307 177.300 -0.496 0.000 1.208 168 P CA -1.307 61.427 63.100 -0.610 0.000 0.777 168 P CB -0.121 31.398 31.700 -0.302 0.000 0.875 169 P HA 0.023 nan 4.420 nan 0.000 0.264 169 P C 0.583 177.765 177.300 -0.197 0.000 1.183 169 P CA 0.711 63.620 63.100 -0.318 0.000 0.763 169 P CB -0.207 31.322 31.700 -0.285 0.000 0.807 170 M N -0.097 119.423 119.600 -0.133 0.000 2.253 170 M HA -0.220 4.260 4.480 0.000 0.000 0.199 170 M C 0.520 176.763 176.300 -0.095 0.000 0.342 170 M CA 1.029 56.272 55.300 -0.095 0.000 0.417 170 M CB -2.362 30.194 32.600 -0.073 0.000 1.338 170 M HN 0.593 nan 8.290 nan 0.000 0.920 171 G N -0.176 108.554 108.800 -0.116 0.000 2.727 171 G HA2 0.766 4.726 3.960 0.000 0.000 0.289 171 G HA3 0.766 4.726 3.960 0.000 0.000 0.289 171 G C -1.106 173.731 174.900 -0.104 0.000 1.418 171 G CA -0.797 44.244 45.100 -0.098 0.000 0.818 171 G HN 0.353 nan 8.290 nan 0.000 0.486 172 E N -0.949 119.203 120.200 -0.081 0.000 2.396 172 E HA 0.774 5.124 4.350 0.000 0.000 0.251 172 E C -1.199 175.364 176.600 -0.062 0.000 0.949 172 E CA -1.017 55.332 56.400 -0.086 0.000 0.834 172 E CB 2.118 31.776 29.700 -0.069 0.000 1.309 172 E HN 0.290 nan 8.360 nan 0.000 0.405 173 S N 0.739 116.404 115.700 -0.058 0.000 2.550 173 S HA 0.165 4.636 4.470 0.000 0.000 0.274 173 S C -0.729 173.858 174.600 -0.023 0.000 1.110 173 S CA -0.841 57.343 58.200 -0.027 0.000 1.013 173 S CB 1.235 64.424 63.200 -0.018 0.000 1.152 173 S HN 0.615 nan 8.310 nan 0.000 0.450 174 T N 0.029 114.580 114.554 -0.004 0.000 2.868 174 T HA 0.784 5.134 4.350 0.000 0.000 0.292 174 T C -0.104 174.607 174.700 0.019 0.000 1.028 174 T CA -0.550 61.553 62.100 0.006 0.000 1.059 174 T CB 0.751 69.625 68.868 0.009 0.000 0.991 174 T HN 0.397 nan 8.240 nan 0.000 0.531 175 V N 1.495 121.427 119.914 0.030 0.000 2.851 175 V HA 0.432 4.552 4.120 0.000 0.000 0.307 175 V C -0.525 175.592 176.094 0.038 0.000 1.129 175 V CA -1.444 60.879 62.300 0.038 0.000 0.932 175 V CB 2.216 34.071 31.823 0.054 0.000 1.024 175 V HN 0.878 nan 8.190 nan 0.000 0.426 176 K N 2.525 122.945 120.400 0.032 0.000 2.414 176 K HA 0.418 4.738 4.320 0.000 0.000 0.272 176 K C -0.639 175.980 176.600 0.031 0.000 0.993 176 K CA 0.018 56.322 56.287 0.028 0.000 0.964 176 K CB 0.235 32.749 32.500 0.023 0.000 0.925 176 K HN 0.446 nan 8.250 nan 0.000 0.487 177 L N 4.778 126.017 121.223 0.027 0.000 2.417 177 L HA 0.319 4.659 4.340 0.000 0.000 0.259 177 L C -2.314 174.566 176.870 0.018 0.000 1.023 177 L CA -1.988 52.867 54.840 0.025 0.000 0.901 177 L CB 1.424 43.499 42.059 0.027 0.000 1.227 177 L HN 0.505 nan 8.230 nan 0.000 0.454 178 P HA 0.154 nan 4.420 nan 0.000 0.230 178 P C 0.676 177.981 177.300 0.009 0.000 1.791 178 P CA 0.163 63.270 63.100 0.012 0.000 1.020 178 P CB 0.564 32.272 31.700 0.013 0.000 1.977 179 S N 1.167 116.872 115.700 0.008 0.000 3.535 179 S HA -0.261 4.209 4.470 0.000 0.000 0.485 179 S C 0.476 175.078 174.600 0.003 0.000 1.332 179 S CA 2.241 60.444 58.200 0.006 0.000 3.441 179 S CB -2.123 61.080 63.200 0.005 0.000 1.904 179 S HN 0.529 nan 8.310 nan 0.000 0.486 180 D N 2.350 122.752 120.400 0.003 0.000 2.449 180 D HA 0.456 5.096 4.640 0.000 0.000 0.278 180 D C 0.488 176.788 176.300 -0.001 0.000 1.417 180 D CA 0.907 54.908 54.000 0.001 0.000 1.192 180 D CB -0.229 40.573 40.800 0.003 0.000 1.129 180 D HN 0.574 nan 8.370 nan 0.000 0.539 181 A N 0.692 123.509 122.820 -0.005 0.000 1.791 181 A HA 0.626 4.946 4.320 0.000 0.000 0.177 181 A C 1.713 179.287 177.584 -0.017 0.000 1.851 181 A CA 0.859 52.890 52.037 -0.011 0.000 1.130 181 A CB -0.008 18.987 19.000 -0.008 0.000 0.958 181 A HN 0.611 nan 8.150 nan 0.000 0.637 182 G N -0.875 107.917 108.800 -0.014 0.000 5.426 182 G HA2 -0.201 3.759 3.960 0.000 0.000 0.297 182 G HA3 -0.201 3.759 3.960 0.000 0.000 0.297 182 G C 1.058 175.944 174.900 -0.023 0.000 1.422 182 G CA 2.109 47.200 45.100 -0.016 0.000 0.938 182 G HN 2.205 nan 8.290 nan 0.000 0.754 183 S N -1.109 114.569 115.700 -0.036 0.000 3.709 183 S HA -0.009 4.461 4.470 0.000 0.000 0.110 183 S C -0.010 174.546 174.600 -0.073 0.000 0.819 183 S CA 1.155 59.324 58.200 -0.051 0.000 1.430 183 S CB -0.972 62.208 63.200 -0.035 0.000 0.929 183 S HN 1.232 nan 8.310 nan 0.000 0.712 184 N N 3.250 121.914 118.700 -0.059 0.000 2.605 184 N HA 0.225 4.965 4.740 0.000 0.000 0.282 184 N C -0.393 175.066 175.510 -0.084 0.000 1.206 184 N CA 0.028 53.041 53.050 -0.062 0.000 1.074 184 N CB -0.271 38.192 38.487 -0.040 0.000 1.434 184 N HN 0.342 nan 8.380 nan 0.000 0.506 185 I N 1.996 122.482 120.570 -0.140 0.000 2.496 185 I HA 0.122 4.293 4.170 0.000 0.000 0.285 185 I C 0.207 176.280 176.117 -0.073 0.000 1.080 185 I CA 0.043 61.230 61.300 -0.189 0.000 1.404 185 I CB 0.446 38.144 38.000 -0.503 0.000 1.403 185 I HN 0.324 nan 8.210 nan 0.000 0.539 186 T N 7.452 122.003 114.554 -0.005 0.000 2.985 186 T HA 0.514 4.864 4.350 0.000 0.000 0.315 186 T C -0.673 174.095 174.700 0.112 0.000 1.001 186 T CA -0.588 61.522 62.100 0.017 0.000 1.016 186 T CB 0.702 69.563 68.868 -0.012 0.000 0.993 186 T HN 0.450 nan 8.240 nan 0.000 0.454 187 Y N 0.540 120.853 120.300 0.021 0.000 2.605 187 Y HA 0.880 5.430 4.550 0.000 0.000 0.343 187 Y C -0.875 175.060 175.900 0.058 0.000 1.036 187 Y CA -1.657 56.481 58.100 0.064 0.000 1.065 187 Y CB 1.669 40.215 38.460 0.144 0.000 1.288 187 Y HN 0.417 nan 8.280 nan 0.000 0.481 188 R N 0.642 121.215 120.500 0.121 0.000 2.698 188 R HA 0.635 4.975 4.340 0.000 0.000 0.275 188 R C -1.248 175.158 176.300 0.177 0.000 1.001 188 R CA -0.822 55.293 56.100 0.025 0.000 0.896 188 R CB 2.395 32.700 30.300 0.009 0.000 1.218 188 R HN 0.973 nan 8.270 nan 0.000 0.462 189 T N -1.276 113.357 114.554 0.133 0.000 2.942 189 T HA 0.610 4.960 4.350 0.000 0.000 0.289 189 T C 0.142 174.887 174.700 0.076 0.000 1.044 189 T CA -0.821 61.361 62.100 0.137 0.000 1.023 189 T CB 1.139 70.094 68.868 0.145 0.000 1.123 189 T HN 0.355 nan 8.240 nan 0.000 0.512 190 I N 3.301 123.913 120.570 0.070 0.000 2.315 190 I HA 0.293 4.463 4.170 0.000 0.000 0.291 190 I C 0.367 176.496 176.117 0.019 0.000 1.006 190 I CA -0.887 60.444 61.300 0.052 0.000 1.265 190 I CB 0.854 38.895 38.000 0.068 0.000 1.387 190 I HN 0.806 nan 8.210 nan 0.000 0.475 191 N N 3.837 122.537 118.700 0.001 0.000 2.413 191 N HA 0.091 4.831 4.740 0.000 0.000 0.266 191 N C 0.434 175.856 175.510 -0.147 0.000 1.238 191 N CA -0.494 52.517 53.050 -0.065 0.000 0.972 191 N CB 0.494 38.960 38.487 -0.034 0.000 1.210 191 N HN 0.344 nan 8.380 nan 0.000 0.547 192 D N -1.344 118.856 120.400 -0.333 0.000 2.332 192 D HA -0.197 4.443 4.640 0.000 0.000 0.209 192 D C 0.081 176.001 176.300 -0.633 0.000 0.988 192 D CA 1.558 55.237 54.000 -0.534 0.000 0.912 192 D CB -0.231 40.098 40.800 -0.785 0.000 0.899 192 D HN 0.582 nan 8.370 nan 0.000 0.477 193 Y N -1.355 118.948 120.300 0.006 0.000 2.584 193 Y HA 0.385 4.935 4.550 0.000 0.000 0.254 193 Y C 1.765 177.671 175.900 0.010 0.000 1.177 193 Y CA -0.207 57.896 58.100 0.004 0.000 1.216 193 Y CB 0.409 38.866 38.460 -0.005 0.000 1.172 193 Y HN -0.065 nan 8.280 nan 0.000 0.529 194 G N 0.553 109.397 108.800 0.074 0.000 2.179 194 G HA2 -0.144 3.816 3.960 0.000 0.000 0.257 194 G HA3 -0.144 3.816 3.960 0.000 0.000 0.257 194 G C 0.175 175.119 174.900 0.074 0.000 1.010 194 G CA 0.197 45.337 45.100 0.067 0.000 0.736 194 G HN 0.680 nan 8.290 nan 0.000 0.513 195 A N -0.509 122.365 122.820 0.090 0.000 2.324 195 A HA 0.842 5.162 4.320 0.000 0.000 0.330 195 A C 0.353 177.972 177.584 0.058 0.000 1.165 195 A CA -0.663 51.420 52.037 0.077 0.000 0.813 195 A CB 1.028 20.088 19.000 0.099 0.000 1.197 195 A HN 0.751 nan 8.150 nan 0.000 0.484 196 L N 1.712 122.961 121.223 0.044 0.000 2.456 196 L HA 0.293 4.633 4.340 0.000 0.000 0.272 196 L C 1.319 178.203 176.870 0.023 0.000 1.189 196 L CA 0.214 55.075 54.840 0.034 0.000 0.846 196 L CB 0.958 43.033 42.059 0.026 0.000 1.111 196 L HN 0.917 nan 8.230 nan 0.000 0.475 197 T N 0.645 115.207 114.554 0.013 0.000 2.944 197 T HA 0.541 4.891 4.350 0.000 0.000 0.284 197 T C -2.521 172.159 174.700 -0.032 0.000 1.010 197 T CA -2.073 60.024 62.100 -0.005 0.000 1.025 197 T CB 1.477 70.341 68.868 -0.006 0.000 1.079 197 T HN 0.361 nan 8.240 nan 0.000 0.516 198 P HA 0.093 nan 4.420 nan 0.000 0.267 198 P C -0.128 177.098 177.300 -0.123 0.000 1.200 198 P CA -0.277 62.783 63.100 -0.067 0.000 0.772 198 P CB 0.550 32.216 31.700 -0.056 0.000 0.855 199 K N 1.972 122.301 120.400 -0.119 0.000 2.457 199 K HA 0.164 4.484 4.320 0.000 0.000 0.269 199 K C 0.503 176.957 176.600 -0.244 0.000 0.969 199 K CA 0.651 56.834 56.287 -0.173 0.000 0.921 199 K CB 0.022 32.456 32.500 -0.109 0.000 0.940 199 K HN 0.533 nan 8.250 nan 0.000 0.517 200 M N -0.059 119.327 119.600 -0.357 0.000 2.603 200 M HA 0.150 4.630 4.480 0.000 0.000 0.275 200 M C -1.249 174.921 176.300 -0.215 0.000 1.226 200 M CA -0.601 54.495 55.300 -0.341 0.000 0.870 200 M CB 2.726 34.986 32.600 -0.566 0.000 1.716 200 M HN 0.409 nan 8.290 nan 0.000 0.482 201 T N 1.077 115.596 114.554 -0.059 0.000 2.771 201 T HA 0.477 4.827 4.350 0.000 0.000 0.281 201 T C 0.316 175.067 174.700 0.085 0.000 0.982 201 T CA -0.648 61.451 62.100 -0.002 0.000 0.978 201 T CB 1.200 70.058 68.868 -0.017 0.000 0.930 201 T HN 0.813 nan 8.240 nan 0.000 0.447 202 G N 1.866 110.664 108.800 -0.003 0.000 2.225 202 G HA2 0.329 4.289 3.960 0.000 0.000 0.245 202 G HA3 0.329 4.289 3.960 0.000 0.000 0.245 202 G C -0.204 174.691 174.900 -0.008 0.000 1.249 202 G CA -0.249 44.747 45.100 -0.172 0.000 0.919 202 G HN 0.656 nan 8.290 nan 0.000 0.486 203 V N 5.434 125.477 119.914 0.216 0.000 2.275 203 V HA 0.161 4.281 4.120 0.000 0.000 0.272 203 V C 0.337 176.567 176.094 0.227 0.000 1.028 203 V CA -0.796 61.608 62.300 0.173 0.000 0.810 203 V CB 0.594 32.512 31.823 0.158 0.000 1.043 203 V HN 0.704 nan 8.190 nan 0.000 0.453 204 M N 3.448 123.142 119.600 0.157 0.000 2.245 204 M HA 0.171 4.651 4.480 0.000 0.000 0.312 204 M C 0.782 177.146 176.300 0.107 0.000 1.070 204 M CA 0.612 56.008 55.300 0.159 0.000 1.162 204 M CB -0.071 32.585 32.600 0.093 0.000 1.448 204 M HN 0.787 nan 8.290 nan 0.000 0.446 205 E N 0.000 120.250 120.200 0.084 0.000 2.725 205 E HA 0.000 4.350 4.350 0.000 0.000 0.291 205 E CA 0.000 56.428 56.400 0.047 0.000 0.976 205 E CB 0.000 29.714 29.700 0.024 0.000 0.812 205 E HN 0.000 nan 8.360 nan 0.000 0.440