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_A 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 0.000 174.793 174.900 -0.178 0.000 0.946 1 G CA 0.000 45.042 45.100 -0.096 0.000 0.502 2 V N 1.015 120.779 119.914 -0.250 0.000 2.540 2 V HA 0.811 4.931 4.120 0.000 0.000 0.302 2 V C 0.073 176.094 176.094 -0.122 0.000 1.035 2 V CA 0.023 62.194 62.300 -0.214 0.000 0.873 2 V CB 0.989 32.605 31.823 -0.344 0.000 0.992 2 V HN 1.543 nan 8.190 nan 0.000 0.428 3 A N 5.016 127.795 122.820 -0.068 0.000 2.435 3 A HA 0.905 5.225 4.320 0.000 0.000 0.304 3 A C -0.998 176.574 177.584 -0.021 0.000 1.064 3 A CA -0.667 51.345 52.037 -0.041 0.000 0.727 3 A CB 1.345 20.328 19.000 -0.027 0.000 1.284 3 A HN 0.767 nan 8.150 nan 0.000 0.415 4 L N 1.553 122.765 121.223 -0.018 0.000 2.375 4 L HA 0.409 4.749 4.340 0.000 0.000 0.271 4 L C 1.731 178.602 176.870 0.002 0.000 1.107 4 L CA -0.176 54.660 54.840 -0.006 0.000 0.806 4 L CB 1.074 43.124 42.059 -0.015 0.000 1.146 4 L HN 0.971 nan 8.230 nan 0.000 0.447 5 G N 1.261 110.066 108.800 0.009 0.000 2.443 5 G HA2 0.105 4.065 3.960 0.000 0.000 0.219 5 G HA3 0.105 4.065 3.960 0.000 0.000 0.219 5 G C 0.533 175.442 174.900 0.016 0.000 1.131 5 G CA 0.764 45.871 45.100 0.013 0.000 0.775 5 G HN 0.696 nan 8.290 nan 0.000 0.547 6 A N -0.993 121.835 122.820 0.012 0.000 2.347 6 A HA 0.671 4.992 4.320 0.000 0.000 0.301 6 A C 0.982 178.571 177.584 0.009 0.000 1.163 6 A CA 0.477 52.525 52.037 0.017 0.000 0.860 6 A CB 0.934 19.942 19.000 0.014 0.000 1.367 6 A HN 0.336 nan 8.150 nan 0.000 0.461 7 T N -2.273 112.289 114.554 0.013 0.000 3.040 7 T HA 0.388 4.738 4.350 0.000 0.000 0.266 7 T C 0.341 175.036 174.700 -0.007 0.000 1.005 7 T CA 0.130 62.237 62.100 0.010 0.000 0.906 7 T CB -0.264 68.620 68.868 0.027 0.000 1.082 7 T HN 1.049 nan 8.240 nan 0.000 0.531 8 R N -0.667 119.819 120.500 -0.023 0.000 2.752 8 R HA 0.672 5.012 4.340 0.000 0.000 0.277 8 R C -2.675 173.587 176.300 -0.063 0.000 1.024 8 R CA -0.697 55.362 56.100 -0.068 0.000 0.866 8 R CB 0.983 31.262 30.300 -0.034 0.000 1.278 8 R HN 0.035 nan 8.270 nan 0.000 0.473 9 V N 1.583 121.437 119.914 -0.101 0.000 2.851 9 V HA 0.467 4.587 4.120 0.000 0.000 0.307 9 V C -0.973 175.091 176.094 -0.050 0.000 1.129 9 V CA -0.930 61.327 62.300 -0.071 0.000 0.932 9 V CB 2.274 34.048 31.823 -0.082 0.000 1.024 9 V HN 0.565 nan 8.190 nan 0.000 0.426 10 I N 3.938 124.494 120.570 -0.022 0.000 2.355 10 I HA 0.349 4.519 4.170 0.000 0.000 0.288 10 I C -0.790 175.311 176.117 -0.026 0.000 0.999 10 I CA -0.716 60.588 61.300 0.005 0.000 1.163 10 I CB 1.107 39.098 38.000 -0.015 0.000 1.316 10 I HN 0.625 nan 8.210 nan 0.000 0.454 11 Y N 8.697 128.931 120.300 -0.109 0.000 2.454 11 Y HA 0.394 4.944 4.550 0.000 0.000 0.345 11 Y C -2.115 173.692 175.900 -0.154 0.000 0.970 11 Y CA -2.306 55.740 58.100 -0.089 0.000 1.204 11 Y CB 1.181 39.605 38.460 -0.060 0.000 1.122 11 Y HN 0.385 nan 8.280 nan 0.000 0.514 12 P HA 0.146 nan 4.420 nan 0.000 0.276 12 P C -0.910 176.336 177.300 -0.090 0.000 1.264 12 P CA -0.096 62.913 63.100 -0.151 0.000 0.769 12 P CB 0.637 32.244 31.700 -0.154 0.000 0.840 13 A N 3.924 126.601 122.820 -0.239 0.000 2.566 13 A HA 0.395 4.715 4.320 0.000 0.000 0.245 13 A C 1.602 179.196 177.584 0.016 0.000 1.056 13 A CA 1.164 53.103 52.037 -0.163 0.000 0.757 13 A CB -1.237 17.608 19.000 -0.258 0.000 0.979 13 A HN 0.820 nan 8.150 nan 0.000 0.508 14 G N 0.780 109.655 108.800 0.125 0.000 2.475 14 G HA2 -0.202 3.759 3.960 0.000 0.000 0.209 14 G HA3 -0.202 3.759 3.960 0.000 0.000 0.209 14 G C 0.368 175.324 174.900 0.095 0.000 1.127 14 G CA 0.088 45.241 45.100 0.089 0.000 0.681 14 G HN 0.891 nan 8.290 nan 0.000 0.517 15 Q N 1.357 121.193 119.800 0.061 0.000 2.618 15 Q HA 0.023 4.363 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 0.974 56.775 55.803 -0.004 0.000 1.105 15 Q CB 0.921 29.527 28.738 -0.220 0.000 1.028 15 Q HN 0.723 nan 8.270 nan 0.000 0.397 16 K N 2.396 122.829 120.400 0.055 0.000 2.147 16 K HA -0.182 4.138 4.320 0.000 0.000 0.205 16 K C 0.448 177.125 176.600 0.127 0.000 1.049 16 K CA 1.415 57.752 56.287 0.084 0.000 0.936 16 K CB 0.390 32.917 32.500 0.044 0.000 0.722 16 K HN 0.761 nan 8.250 nan 0.000 0.446 17 Q N -2.177 117.664 119.800 0.067 0.000 2.702 17 Q HA 0.419 4.759 4.340 0.000 0.000 0.289 17 Q C -1.657 174.290 176.000 -0.087 0.000 0.923 17 Q CA -1.122 54.738 55.803 0.095 0.000 0.787 17 Q CB 1.874 30.665 28.738 0.088 0.000 1.476 17 Q HN -0.139 nan 8.270 nan 0.000 0.402 18 V N 1.301 121.190 119.914 -0.042 0.000 2.638 18 V HA 0.386 4.506 4.120 0.000 0.000 0.306 18 V C -0.935 175.160 176.094 0.000 0.000 1.052 18 V CA -0.633 61.592 62.300 -0.125 0.000 0.885 18 V CB 1.881 33.529 31.823 -0.291 0.000 0.999 18 V HN 0.729 nan 8.190 nan 0.000 0.424 19 Q N 3.541 123.330 119.800 -0.019 0.000 2.230 19 Q HA 0.750 5.091 4.340 0.000 0.000 0.253 19 Q C -1.220 174.784 176.000 0.007 0.000 0.919 19 Q CA -0.779 55.027 55.803 0.004 0.000 0.908 19 Q CB 2.775 31.510 28.738 -0.005 0.000 1.245 19 Q HN 0.515 nan 8.270 nan 0.000 0.437 20 L N 0.955 122.190 121.223 0.019 0.000 2.408 20 L HA 0.722 5.062 4.340 0.000 0.000 0.268 20 L C -1.505 175.380 176.870 0.026 0.000 0.986 20 L CA -0.437 54.415 54.840 0.019 0.000 0.820 20 L CB 2.005 44.077 42.059 0.021 0.000 1.303 20 L HN 0.744 nan 8.230 nan 0.000 0.411 21 A N 4.226 127.060 122.820 0.022 0.000 2.310 21 A HA 0.769 5.089 4.320 0.000 0.000 0.299 21 A C -1.019 176.588 177.584 0.038 0.000 1.147 21 A CA -0.412 51.641 52.037 0.027 0.000 0.818 21 A CB 0.908 19.919 19.000 0.019 0.000 1.096 21 A HN 0.587 nan 8.150 nan 0.000 0.495 22 V N 1.392 121.341 119.914 0.059 0.000 2.709 22 V HA 0.783 4.903 4.120 0.000 0.000 0.308 22 V C 0.035 176.169 176.094 0.067 0.000 1.062 22 V CA -0.076 62.266 62.300 0.071 0.000 0.901 22 V CB 2.054 33.961 31.823 0.140 0.000 1.003 22 V HN 1.167 nan 8.190 nan 0.000 0.425 23 T N 2.078 116.655 114.554 0.038 0.000 2.956 23 T HA 0.489 4.840 4.350 0.000 0.000 0.312 23 T C -1.310 173.395 174.700 0.009 0.000 1.151 23 T CA -0.646 61.475 62.100 0.036 0.000 1.024 23 T CB 1.722 70.606 68.868 0.027 0.000 1.140 23 T HN 0.667 nan 8.240 nan 0.000 0.473 24 N N 2.903 121.620 118.700 0.029 0.000 2.424 24 N HA 0.417 5.157 4.740 0.000 0.000 0.271 24 N C 0.389 175.924 175.510 0.042 0.000 0.985 24 N CA -0.582 52.480 53.050 0.020 0.000 0.921 24 N CB 1.212 39.750 38.487 0.085 0.000 1.149 24 N HN 0.607 nan 8.380 nan 0.000 0.492 25 N N 1.251 119.967 118.700 0.027 0.000 2.395 25 N HA -0.002 4.738 4.740 0.000 0.000 0.175 25 N C -0.875 174.670 175.510 0.058 0.000 1.029 25 N CA 0.465 53.536 53.050 0.036 0.000 0.897 25 N CB 0.052 38.551 38.487 0.020 0.000 0.991 25 N HN 0.606 nan 8.380 nan 0.000 0.441 26 D N 1.587 122.043 120.400 0.094 0.000 2.356 26 D HA -0.019 4.621 4.640 0.000 0.000 0.272 26 D C 0.751 177.105 176.300 0.090 0.000 1.337 26 D CA 0.213 54.281 54.000 0.112 0.000 0.970 26 D CB 0.363 41.283 40.800 0.200 0.000 1.092 26 D HN 0.234 nan 8.370 nan 0.000 0.516 27 E N 1.822 122.058 120.200 0.060 0.000 2.352 27 E HA -0.203 4.147 4.350 0.000 0.000 0.203 27 E C -0.151 176.473 176.600 0.041 0.000 1.024 27 E CA 0.769 57.196 56.400 0.045 0.000 0.842 27 E CB -0.115 29.605 29.700 0.033 0.000 0.753 27 E HN 0.641 nan 8.360 nan 0.000 0.508 28 N N -1.282 117.443 118.700 0.042 0.000 2.905 28 N HA 0.141 4.881 4.740 0.000 0.000 0.255 28 N C -1.725 173.786 175.510 0.001 0.000 1.199 28 N CA -0.400 52.663 53.050 0.022 0.000 0.911 28 N CB 1.273 39.767 38.487 0.012 0.000 1.550 28 N HN -0.009 nan 8.380 nan 0.000 0.599 29 S N 0.022 115.708 115.700 -0.023 0.000 2.677 29 S HA 0.064 4.535 4.470 0.000 0.000 0.328 29 S C -0.884 173.590 174.600 -0.210 0.000 0.762 29 S CA -0.763 57.355 58.200 -0.136 0.000 0.740 29 S CB 0.381 63.494 63.200 -0.145 0.000 1.010 29 S HN 0.398 nan 8.310 nan 0.000 0.528 30 T N 3.475 117.888 114.554 -0.235 0.000 2.868 30 T HA 0.631 4.981 4.350 0.000 0.000 0.292 30 T C -0.947 173.517 174.700 -0.393 0.000 1.028 30 T CA 0.180 62.178 62.100 -0.171 0.000 1.059 30 T CB 0.130 68.947 68.868 -0.085 0.000 0.991 30 T HN 0.597 nan 8.240 nan 0.000 0.531 31 Y N -0.193 120.099 120.300 -0.014 0.000 2.588 31 Y HA 0.535 5.085 4.550 0.000 0.000 0.343 31 Y C -0.533 175.318 175.900 -0.081 0.000 1.065 31 Y CA -1.056 57.020 58.100 -0.040 0.000 1.038 31 Y CB 1.555 39.988 38.460 -0.045 0.000 1.297 31 Y HN 0.380 nan 8.280 nan 0.000 0.467 32 L N 3.912 125.186 121.223 0.086 0.000 2.298 32 L HA 0.455 4.795 4.340 0.000 0.000 0.284 32 L C -1.125 175.668 176.870 -0.129 0.000 1.013 32 L CA -0.614 54.199 54.840 -0.045 0.000 0.824 32 L CB 0.745 42.798 42.059 -0.011 0.000 1.221 32 L HN 0.447 nan 8.230 nan 0.000 0.418 33 I N 4.098 124.421 120.570 -0.413 0.000 2.287 33 I HA 0.262 4.432 4.170 0.000 0.000 0.290 33 I C 0.065 176.003 176.117 -0.298 0.000 1.069 33 I CA -0.082 60.916 61.300 -0.503 0.000 1.237 33 I CB 0.796 38.128 38.000 -1.112 0.000 1.418 33 I HN 0.634 nan 8.210 nan 0.000 0.481 34 Q N 4.441 124.225 119.800 -0.027 0.000 2.293 34 Q HA 0.592 4.933 4.340 0.000 0.000 0.261 34 Q C -0.678 175.509 176.000 0.311 0.000 0.960 34 Q CA -0.498 55.396 55.803 0.152 0.000 0.882 34 Q CB 2.277 31.123 28.738 0.180 0.000 1.275 34 Q HN 0.666 nan 8.270 nan 0.000 0.445 35 S N 1.899 117.817 115.700 0.362 0.000 2.541 35 S HA 0.798 5.268 4.470 0.000 0.000 0.280 35 S C -1.309 173.578 174.600 0.478 0.000 1.112 35 S CA -0.990 57.389 58.200 0.299 0.000 0.925 35 S CB 0.987 64.280 63.200 0.154 0.000 1.067 35 S HN 0.706 nan 8.310 nan 0.000 0.479 36 W N -0.539 120.807 121.300 0.077 0.000 2.988 36 W HA 0.805 5.465 4.660 0.000 0.000 0.355 36 W C -2.458 174.126 176.519 0.108 0.000 1.233 36 W CA -1.243 56.156 57.345 0.089 0.000 1.176 36 W CB 0.687 30.190 29.460 0.072 0.000 1.477 36 W HN 0.447 nan 8.180 nan 0.000 0.582 37 V N 2.399 122.485 119.914 0.288 0.000 2.409 37 V HA 0.274 4.394 4.120 0.000 0.000 0.290 37 V C -0.261 176.019 176.094 0.310 0.000 1.017 37 V CA -0.723 61.697 62.300 0.199 0.000 0.841 37 V CB 0.843 32.815 31.823 0.248 0.000 1.003 37 V HN 0.612 nan 8.190 nan 0.000 0.426 38 E N 3.353 123.710 120.200 0.261 0.000 2.314 38 E HA 0.353 4.703 4.350 0.000 0.000 0.262 38 E C -0.320 176.372 176.600 0.154 0.000 1.093 38 E CA -0.609 55.942 56.400 0.252 0.000 0.908 38 E CB 1.118 30.970 29.700 0.254 0.000 1.091 38 E HN 0.797 nan 8.360 nan 0.000 0.425 39 N N 0.005 118.703 118.700 -0.003 0.000 2.538 39 N HA 0.196 4.937 4.740 0.000 0.000 0.292 39 N C 0.542 176.012 175.510 -0.067 0.000 1.262 39 N CA -0.059 52.791 53.050 -0.333 0.000 0.976 39 N CB 0.237 38.444 38.487 -0.467 0.000 1.161 39 N HN 0.441 nan 8.380 nan 0.000 0.598 40 A N -0.297 122.423 122.820 -0.167 0.000 1.927 40 A HA -0.214 4.106 4.320 0.000 0.000 0.220 40 A C 1.097 178.738 177.584 0.095 0.000 1.185 40 A CA 1.905 53.994 52.037 0.087 0.000 0.639 40 A CB -0.849 18.169 19.000 0.030 0.000 0.820 40 A HN 0.753 nan 8.150 nan 0.000 0.451 41 D N -0.945 119.458 120.400 0.006 0.000 2.324 41 D HA 0.252 4.892 4.640 0.000 0.000 0.235 41 D C 1.274 177.568 176.300 -0.009 0.000 1.095 41 D CA 0.942 54.942 54.000 -0.001 0.000 0.871 41 D CB -0.355 40.437 40.800 -0.013 0.000 0.906 41 D HN 0.641 nan 8.370 nan 0.000 0.522 42 G N 1.385 110.191 108.800 0.009 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 0.532 175.455 174.900 0.039 0.000 1.012 42 G CA 0.644 45.751 45.100 0.010 0.000 0.749 42 G HN 0.438 nan 8.290 nan 0.000 0.512 43 V N -2.642 117.290 119.914 0.030 0.000 2.407 43 V HA 0.657 4.777 4.120 0.000 0.000 0.278 43 V C 0.629 176.764 176.094 0.068 0.000 1.037 43 V CA -1.365 60.955 62.300 0.032 0.000 0.900 43 V CB 1.395 33.220 31.823 0.004 0.000 0.983 43 V HN 0.222 nan 8.190 nan 0.000 0.459 44 K N 4.562 125.013 120.400 0.086 0.000 2.021 44 K HA 0.145 4.465 4.320 0.000 0.000 0.238 44 K C -0.258 176.392 176.600 0.085 0.000 1.149 44 K CA 0.082 56.443 56.287 0.124 0.000 1.105 44 K CB -0.367 32.174 32.500 0.068 0.000 1.246 44 K HN 0.992 nan 8.250 nan 0.000 0.307 45 D N -0.475 119.980 120.400 0.091 0.000 2.507 45 D HA 0.162 4.803 4.640 0.000 0.000 0.280 45 D C 1.216 177.573 176.300 0.096 0.000 1.219 45 D CA -0.765 53.275 54.000 0.065 0.000 1.085 45 D CB 0.255 41.081 40.800 0.042 0.000 1.134 45 D HN 0.131 nan 8.370 nan 0.000 0.583 46 G N -1.852 106.987 108.800 0.065 0.000 3.020 46 G HA2 -0.053 3.907 3.960 0.000 0.000 0.217 46 G HA3 -0.053 3.907 3.960 0.000 0.000 0.217 46 G C 1.282 176.198 174.900 0.026 0.000 1.144 46 G CA -0.251 44.881 45.100 0.053 0.000 0.760 46 G HN 0.175 nan 8.290 nan 0.000 0.548 47 R N -0.186 120.349 120.500 0.058 0.000 2.234 47 R HA -0.163 4.177 4.340 0.000 0.000 0.262 47 R C -0.215 175.765 176.300 -0.533 0.000 1.150 47 R CA 1.279 57.331 56.100 -0.080 0.000 0.981 47 R CB -0.450 30.116 30.300 0.443 0.000 0.899 47 R HN 0.384 nan 8.270 nan 0.000 0.458 48 F N -1.453 118.507 119.950 0.017 0.000 2.556 48 F HA 0.489 5.016 4.527 0.001 0.000 0.314 48 F C -0.356 175.460 175.800 0.027 0.000 1.106 48 F CA -0.973 56.993 58.000 -0.057 0.000 0.911 48 F CB 1.607 40.529 39.000 -0.131 0.000 1.190 48 F HN -0.253 nan 8.300 nan 0.000 0.448 49 I N 3.520 124.169 120.570 0.131 0.000 2.465 49 I HA 0.501 4.672 4.170 0.000 0.000 0.291 49 I C -1.058 175.153 176.117 0.157 0.000 1.014 49 I CA -1.020 60.363 61.300 0.138 0.000 1.093 49 I CB 2.015 40.061 38.000 0.078 0.000 1.267 49 I HN 0.197 nan 8.210 nan 0.000 0.431 50 V N 4.301 124.318 119.914 0.173 0.000 2.472 50 V HA 0.567 4.687 4.120 0.000 0.000 0.290 50 V C 0.178 176.364 176.094 0.154 0.000 1.037 50 V CA -0.441 61.959 62.300 0.165 0.000 0.908 50 V CB 1.643 33.571 31.823 0.174 0.000 0.985 50 V HN 0.855 nan 8.190 nan 0.000 0.454 51 T N 2.820 117.450 114.554 0.128 0.000 2.893 51 T HA 0.638 4.988 4.350 0.000 0.000 0.291 51 T C -3.027 171.716 174.700 0.072 0.000 1.028 51 T CA -2.315 59.849 62.100 0.107 0.000 0.995 51 T CB 2.378 71.286 68.868 0.068 0.000 1.051 51 T HN 0.470 nan 8.240 nan 0.000 0.470 52 P HA 0.261 nan 4.420 nan 0.000 0.280 52 P C -1.880 175.589 177.300 0.282 0.000 1.244 52 P CA -1.702 61.475 63.100 0.129 0.000 0.784 52 P CB 0.845 32.568 31.700 0.040 0.000 0.913 53 P HA -0.052 nan 4.420 nan 0.000 0.220 53 P C 0.196 177.624 177.300 0.213 0.000 1.148 53 P CA 1.197 64.418 63.100 0.202 0.000 0.803 53 P CB 0.356 32.139 31.700 0.139 0.000 0.782 54 L N -0.483 120.890 121.223 0.251 0.000 2.588 54 L HA 0.550 4.890 4.340 0.000 0.000 0.263 54 L C -1.405 175.646 176.870 0.302 0.000 0.935 54 L CA -1.035 53.916 54.840 0.185 0.000 0.891 54 L CB 1.454 43.576 42.059 0.105 0.000 1.318 54 L HN -0.048 nan 8.230 nan 0.000 0.409 55 F N 2.952 122.943 119.950 0.068 0.000 2.773 55 F HA 0.969 5.496 4.527 0.000 0.000 0.314 55 F C -1.218 174.623 175.800 0.069 0.000 1.160 55 F CA -0.552 57.484 58.000 0.060 0.000 0.920 55 F CB 0.889 39.922 39.000 0.055 0.000 1.323 55 F HN 0.645 nan 8.300 nan 0.000 0.457 56 A N 1.873 124.833 122.820 0.234 0.000 2.340 56 A HA 0.854 5.174 4.320 0.000 0.000 0.331 56 A C -1.145 176.575 177.584 0.227 0.000 1.140 56 A CA -0.889 51.221 52.037 0.120 0.000 0.801 56 A CB 1.324 20.379 19.000 0.092 0.000 1.234 56 A HN 0.822 nan 8.150 nan 0.000 0.469 57 M N 2.614 122.315 119.600 0.168 0.000 2.006 57 M HA 0.242 4.723 4.480 0.000 0.000 0.314 57 M C -0.795 175.601 176.300 0.160 0.000 0.926 57 M CA -0.045 55.375 55.300 0.200 0.000 0.906 57 M CB 1.406 34.134 32.600 0.212 0.000 1.422 57 M HN 0.585 nan 8.290 nan 0.000 0.397 58 K N 2.656 123.125 120.400 0.116 0.000 2.315 58 K HA 0.501 4.822 4.320 0.000 0.000 0.291 58 K C 0.838 177.487 176.600 0.082 0.000 1.074 58 K CA -0.011 56.322 56.287 0.076 0.000 0.936 58 K CB 0.433 32.965 32.500 0.053 0.000 1.049 58 K HN 0.867 nan 8.250 nan 0.000 0.471 59 G N 3.187 112.042 108.800 0.090 0.000 2.641 59 G HA2 -0.336 3.624 3.960 0.000 0.000 0.254 59 G HA3 -0.336 3.624 3.960 0.000 0.000 0.254 59 G C -0.762 174.199 174.900 0.101 0.000 1.315 59 G CA -0.680 44.475 45.100 0.090 0.000 0.907 59 G HN 0.633 nan 8.290 nan 0.000 0.572 60 K N 0.940 121.386 120.400 0.077 0.000 2.430 60 K HA 0.241 4.561 4.320 0.000 0.000 0.280 60 K C 0.423 177.063 176.600 0.066 0.000 1.063 60 K CA 0.624 56.951 56.287 0.067 0.000 1.071 60 K CB 0.280 32.810 32.500 0.049 0.000 0.899 60 K HN 0.396 nan 8.250 nan 0.000 0.473 61 K N 1.754 122.198 120.400 0.074 0.000 2.367 61 K HA 0.360 4.680 4.320 0.000 0.000 0.272 61 K C -0.887 175.753 176.600 0.067 0.000 1.046 61 K CA -0.767 55.565 56.287 0.075 0.000 0.895 61 K CB 1.683 34.247 32.500 0.107 0.000 1.512 61 K HN 0.350 nan 8.250 nan 0.000 0.433 62 E N 1.777 122.015 120.200 0.062 0.000 2.850 62 E HA 0.197 4.548 4.350 0.000 0.000 0.368 62 E C -1.430 175.194 176.600 0.040 0.000 1.116 62 E CA -0.051 56.380 56.400 0.051 0.000 0.787 62 E CB -0.016 29.704 29.700 0.032 0.000 1.561 62 E HN 0.631 nan 8.360 nan 0.000 0.381 63 N N -0.257 118.478 118.700 0.058 0.000 2.418 63 N HA 0.496 5.236 4.740 0.000 0.000 0.283 63 N C -0.447 175.057 175.510 -0.011 0.000 1.267 63 N CA -0.257 52.788 53.050 -0.008 0.000 0.975 63 N CB 0.673 39.101 38.487 -0.098 0.000 1.167 63 N HN -0.004 nan 8.380 nan 0.000 0.581 64 T N 0.411 114.924 114.554 -0.069 0.000 2.841 64 T HA 0.438 4.788 4.350 0.000 0.000 0.283 64 T C -0.498 174.178 174.700 -0.040 0.000 1.000 64 T CA -0.620 61.459 62.100 -0.036 0.000 0.977 64 T CB 0.614 69.461 68.868 -0.035 0.000 0.979 64 T HN 0.150 nan 8.240 nan 0.000 0.446 65 L N 2.981 124.218 121.223 0.023 0.000 2.309 65 L HA 0.598 4.938 4.340 0.000 0.000 0.282 65 L C 0.128 177.029 176.870 0.051 0.000 1.036 65 L CA -0.868 54.006 54.840 0.056 0.000 0.806 65 L CB 1.320 43.441 42.059 0.103 0.000 1.220 65 L HN 0.435 nan 8.230 nan 0.000 0.429 66 R N 3.104 123.644 120.500 0.066 0.000 2.320 66 R HA 0.458 4.798 4.340 0.000 0.000 0.319 66 R C -1.038 175.344 176.300 0.138 0.000 0.969 66 R CA -0.456 55.694 56.100 0.083 0.000 0.857 66 R CB 1.135 31.471 30.300 0.059 0.000 1.160 66 R HN 0.369 nan 8.270 nan 0.000 0.491 67 I N 4.070 124.755 120.570 0.191 0.000 2.416 67 I HA 0.161 4.331 4.170 0.000 0.000 0.288 67 I C -0.201 176.147 176.117 0.386 0.000 1.051 67 I CA 0.226 61.701 61.300 0.291 0.000 1.375 67 I CB 0.527 38.743 38.000 0.361 0.000 1.407 67 I HN 0.352 nan 8.210 nan 0.000 0.516 68 L N 5.210 126.594 121.223 0.269 0.000 2.322 68 L HA 0.400 4.740 4.340 0.000 0.000 0.281 68 L C -0.202 176.649 176.870 -0.033 0.000 1.014 68 L CA -0.995 53.956 54.840 0.186 0.000 0.815 68 L CB 1.571 43.688 42.059 0.097 0.000 1.247 68 L HN 0.485 nan 8.230 nan 0.000 0.421 69 D N 2.160 122.506 120.400 -0.089 0.000 2.417 69 D HA 0.231 4.871 4.640 0.000 0.000 0.250 69 D C 0.339 176.396 176.300 -0.404 0.000 1.166 69 D CA 0.247 53.944 54.000 -0.506 0.000 0.881 69 D CB 1.886 42.610 40.800 -0.127 0.000 1.164 69 D HN 0.669 nan 8.370 nan 0.000 0.467 70 A N 3.057 125.514 122.820 -0.606 0.000 2.312 70 A HA 0.080 4.401 4.320 0.000 0.000 0.215 70 A C 1.062 178.466 177.584 -0.300 0.000 1.256 70 A CA -0.119 51.715 52.037 -0.338 0.000 0.966 70 A CB 0.242 19.084 19.000 -0.263 0.000 1.053 70 A HN 0.499 nan 8.150 nan 0.000 0.510 71 T N 1.508 115.807 114.554 -0.426 0.000 3.176 71 T HA 0.144 4.494 4.350 0.000 0.000 0.301 71 T C -0.200 174.383 174.700 -0.196 0.000 1.115 71 T CA -0.423 61.506 62.100 -0.285 0.000 1.027 71 T CB -1.414 67.257 68.868 -0.327 0.000 1.063 71 T HN 0.409 nan 8.240 nan 0.000 0.669 72 N N 5.074 123.702 118.700 -0.120 0.000 2.349 72 N HA -0.073 4.667 4.740 0.000 0.000 0.296 72 N C 0.212 175.697 175.510 -0.042 0.000 1.304 72 N CA -0.318 52.694 53.050 -0.064 0.000 1.051 72 N CB -0.195 38.267 38.487 -0.043 0.000 1.466 72 N HN 0.630 nan 8.380 nan 0.000 0.487 73 N N 1.356 120.042 118.700 -0.024 0.000 2.701 73 N HA -0.235 4.506 4.740 0.000 0.000 0.252 73 N C -0.101 175.403 175.510 -0.009 0.000 1.002 73 N CA 0.817 53.876 53.050 0.015 0.000 0.758 73 N CB -0.437 38.075 38.487 0.042 0.000 0.937 73 N HN 0.654 nan 8.380 nan 0.000 0.538 74 Q N -0.859 118.910 119.800 -0.051 0.000 2.280 74 Q HA 0.249 4.590 4.340 0.000 0.000 0.201 74 Q C 0.199 176.179 176.000 -0.033 0.000 0.890 74 Q CA 0.235 56.016 55.803 -0.038 0.000 0.947 74 Q CB 0.711 29.420 28.738 -0.048 0.000 1.081 74 Q HN 0.484 nan 8.270 nan 0.000 0.502 75 L N 0.637 121.830 121.223 -0.049 0.000 2.313 75 L HA 0.480 4.820 4.340 0.000 0.000 0.268 75 L C -2.207 174.700 176.870 0.062 0.000 1.010 75 L CA -2.501 52.324 54.840 -0.026 0.000 0.814 75 L CB 1.279 43.222 42.059 -0.194 0.000 1.304 75 L HN -0.162 nan 8.230 nan 0.000 0.441 76 P HA 0.000 nan 4.420 nan 0.000 0.263 76 P C -0.421 176.972 177.300 0.154 0.000 1.195 76 P CA 0.032 63.197 63.100 0.108 0.000 0.762 76 P CB 0.433 32.199 31.700 0.111 0.000 0.799 77 Q N 1.831 121.695 119.800 0.107 0.000 2.319 77 Q HA -0.010 4.330 4.340 0.000 0.000 0.202 77 Q C 0.575 176.599 176.000 0.040 0.000 0.896 77 Q CA 0.582 56.443 55.803 0.098 0.000 0.942 77 Q CB 0.284 29.067 28.738 0.076 0.000 1.083 77 Q HN 0.593 nan 8.270 nan 0.000 0.510 78 D N -0.015 120.401 120.400 0.027 0.000 2.368 78 D HA 0.032 4.673 4.640 0.000 0.000 0.218 78 D C 0.426 176.699 176.300 -0.045 0.000 1.112 78 D CA -0.089 53.904 54.000 -0.010 0.000 0.834 78 D CB 0.439 41.236 40.800 -0.005 0.000 0.953 78 D HN 0.175 nan 8.370 nan 0.000 0.505 79 R N -1.500 118.980 120.500 -0.033 0.000 2.829 79 R HA 0.280 4.620 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 -0.826 55.225 56.100 -0.082 0.000 0.844 79 R CB 0.477 30.740 30.300 -0.062 0.000 1.309 79 R HN -0.171 nan 8.270 nan 0.000 0.494 80 E N 0.886 121.085 120.200 -0.001 0.000 2.373 80 E HA 0.299 4.649 4.350 0.000 0.000 0.263 80 E C -0.717 176.130 176.600 0.412 0.000 1.073 80 E CA -0.227 56.290 56.400 0.195 0.000 0.894 80 E CB 1.394 31.224 29.700 0.216 0.000 1.008 80 E HN 0.390 nan 8.360 nan 0.000 0.420 81 S N 1.633 117.622 115.700 0.482 0.000 2.482 81 S HA 0.319 4.790 4.470 0.000 0.000 0.303 81 S C -0.968 173.909 174.600 0.463 0.000 1.091 81 S CA -0.765 57.752 58.200 0.528 0.000 1.057 81 S CB 0.995 64.550 63.200 0.592 0.000 1.031 81 S HN 0.344 nan 8.310 nan 0.000 0.485 82 L N 3.859 125.204 121.223 0.204 0.000 2.305 82 L HA 0.707 5.047 4.340 0.000 0.000 0.281 82 L C -1.604 175.206 176.870 -0.100 0.000 1.085 82 L CA 0.332 55.011 54.840 -0.269 0.000 0.813 82 L CB -0.308 41.337 42.059 -0.689 0.000 1.157 82 L HN 0.486 nan 8.230 nan 0.000 0.436 83 F N 3.191 122.740 119.950 -0.668 0.000 2.620 83 F HA 0.592 5.119 4.527 0.000 0.000 0.320 83 F C -1.149 174.173 175.800 -0.796 0.000 1.069 83 F CA -0.641 57.063 58.000 -0.493 0.000 0.953 83 F CB 1.556 40.311 39.000 -0.409 0.000 1.322 83 F HN 0.398 nan 8.300 nan 0.000 0.479 84 W N 2.660 123.927 121.300 -0.056 0.000 2.619 84 W HA 0.657 5.317 4.660 0.000 0.000 0.327 84 W C -0.550 175.867 176.519 -0.170 0.000 1.027 84 W CA -0.543 56.717 57.345 -0.143 0.000 1.233 84 W CB 1.723 31.103 29.460 -0.134 0.000 1.370 84 W HN 0.184 nan 8.180 nan 0.000 0.453 85 M N 4.073 123.645 119.600 -0.047 0.000 2.157 85 M HA 0.374 4.854 4.480 0.000 0.000 0.354 85 M C -1.080 175.054 176.300 -0.277 0.000 1.170 85 M CA -0.150 55.050 55.300 -0.165 0.000 1.060 85 M CB 0.623 33.132 32.600 -0.152 0.000 1.615 85 M HN 0.440 nan 8.290 nan 0.000 0.460 86 N N 3.290 121.616 118.700 -0.624 0.000 2.342 86 N HA 0.532 5.272 4.740 0.000 0.000 0.293 86 N C -1.634 173.393 175.510 -0.805 0.000 1.026 86 N CA -0.563 51.963 53.050 -0.873 0.000 0.857 86 N CB 2.348 39.859 38.487 -1.627 0.000 1.256 86 N HN 0.322 nan 8.380 nan 0.000 0.484 87 V N 1.827 121.489 119.914 -0.419 0.000 2.376 87 V HA 0.342 4.462 4.120 0.000 0.000 0.287 87 V C -0.175 175.853 176.094 -0.110 0.000 1.015 87 V CA -0.818 61.363 62.300 -0.200 0.000 0.834 87 V CB 1.068 32.832 31.823 -0.098 0.000 1.001 87 V HN 0.601 nan 8.190 nan 0.000 0.428 88 K N 4.177 124.595 120.400 0.030 0.000 2.159 88 K HA 0.822 5.142 4.320 0.000 0.000 0.266 88 K C -0.413 176.209 176.600 0.037 0.000 0.975 88 K CA -0.464 55.887 56.287 0.108 0.000 0.865 88 K CB 1.787 34.486 32.500 0.332 0.000 1.087 88 K HN 0.705 nan 8.250 nan 0.000 0.446 89 A N 6.374 129.193 122.820 -0.002 0.000 2.267 89 A HA 0.416 4.736 4.320 0.000 0.000 0.315 89 A C -0.428 177.225 177.584 0.115 0.000 1.297 89 A CA -0.899 51.122 52.037 -0.026 0.000 0.865 89 A CB 0.047 18.901 19.000 -0.243 0.000 1.165 89 A HN 0.779 nan 8.150 nan 0.000 0.513 90 I N 5.175 125.829 120.570 0.140 0.000 2.312 90 I HA 0.284 4.454 4.170 0.000 0.000 0.291 90 I C -2.034 174.183 176.117 0.167 0.000 1.031 90 I CA -1.948 59.432 61.300 0.133 0.000 1.293 90 I CB 1.706 39.743 38.000 0.061 0.000 1.403 90 I HN 0.457 nan 8.210 nan 0.000 0.484 91 P HA 0.176 nan 4.420 nan 0.000 0.284 91 P C -0.394 176.865 177.300 -0.067 0.000 1.253 91 P CA -0.321 62.752 63.100 -0.046 0.000 0.800 91 P CB 1.289 32.988 31.700 -0.002 0.000 0.961 92 S N 2.414 118.038 115.700 -0.126 0.000 2.589 92 S HA 0.206 4.676 4.470 0.000 0.000 0.265 92 S C 0.610 175.175 174.600 -0.059 0.000 1.342 92 S CA -0.407 57.747 58.200 -0.077 0.000 1.005 92 S CB 0.091 63.240 63.200 -0.086 0.000 0.909 92 S HN 0.535 nan 8.310 nan 0.000 0.555 93 M N 2.306 121.882 119.600 -0.039 0.000 2.249 93 M HA 0.151 4.631 4.480 0.000 0.000 0.351 93 M C -0.653 175.628 176.300 -0.031 0.000 1.180 93 M CA -0.369 54.914 55.300 -0.029 0.000 1.127 93 M CB 0.775 33.364 32.600 -0.019 0.000 1.546 93 M HN 0.507 nan 8.290 nan 0.000 0.461 94 D N 3.738 124.122 120.400 -0.027 0.000 2.422 94 D HA 0.136 4.776 4.640 0.000 0.000 0.227 94 D C 0.366 176.656 176.300 -0.018 0.000 1.190 94 D CA 0.037 54.022 54.000 -0.025 0.000 0.905 94 D CB 0.653 41.440 40.800 -0.023 0.000 1.034 94 D HN 0.482 nan 8.370 nan 0.000 0.507 95 K N 0.878 121.268 120.400 -0.017 0.000 2.520 95 K HA -0.135 4.186 4.320 0.000 0.000 0.197 95 K C 1.868 178.462 176.600 -0.011 0.000 1.044 95 K CA 1.016 57.295 56.287 -0.013 0.000 0.938 95 K CB 0.026 32.519 32.500 -0.012 0.000 0.767 95 K HN 0.384 nan 8.250 nan 0.000 0.481 96 S N 0.195 115.888 115.700 -0.011 0.000 2.404 96 S HA 0.002 4.472 4.470 0.000 0.000 0.223 96 S C 1.085 175.680 174.600 -0.008 0.000 1.040 96 S CA 0.221 58.415 58.200 -0.009 0.000 0.957 96 S CB 0.073 63.268 63.200 -0.009 0.000 0.826 96 S HN 0.030 nan 8.310 nan 0.000 0.491 97 K N 1.938 122.333 120.400 -0.008 0.000 3.165 97 K HA 0.262 4.582 4.320 0.000 0.000 0.270 97 K C 0.778 177.374 176.600 -0.006 0.000 1.111 97 K CA -0.221 56.062 56.287 -0.007 0.000 1.216 97 K CB -0.099 32.397 32.500 -0.007 0.000 1.229 97 K HN 0.335 nan 8.250 nan 0.000 0.435 98 L N 0.956 122.176 121.223 -0.006 0.000 2.023 98 L HA -0.114 4.226 4.340 0.000 0.000 0.205 98 L C 1.944 178.812 176.870 -0.005 0.000 1.073 98 L CA 2.021 56.858 54.840 -0.006 0.000 0.745 98 L CB -0.724 41.332 42.059 -0.006 0.000 0.900 98 L HN 0.325 nan 8.230 nan 0.000 0.435 99 T N -3.147 111.404 114.554 -0.004 0.000 3.252 99 T HA 0.099 4.450 4.350 0.000 0.000 0.250 99 T C 0.505 175.203 174.700 -0.003 0.000 1.123 99 T CA -0.195 61.903 62.100 -0.003 0.000 1.006 99 T CB -0.178 68.688 68.868 -0.003 0.000 0.992 99 T HN 0.288 nan 8.240 nan 0.000 0.547 100 E N 1.394 121.592 120.200 -0.003 0.000 2.212 100 E HA 0.400 4.750 4.350 0.000 0.000 0.270 100 E C -0.675 175.924 176.600 -0.002 0.000 0.956 100 E CA -1.104 55.295 56.400 -0.003 0.000 0.825 100 E CB 0.699 30.398 29.700 -0.003 0.000 1.167 100 E HN 0.097 nan 8.360 nan 0.000 0.400 101 N N 1.525 120.224 118.700 -0.002 0.000 2.444 101 N HA 0.189 4.930 4.740 0.000 0.000 0.271 101 N C -0.614 174.895 175.510 -0.001 0.000 1.069 101 N CA 0.019 53.069 53.050 -0.001 0.000 0.965 101 N CB 1.268 39.755 38.487 -0.001 0.000 1.092 101 N HN 0.525 nan 8.380 nan 0.000 0.476 102 T N -1.136 113.417 114.554 -0.001 0.000 2.865 102 T HA 0.691 5.041 4.350 0.000 0.000 0.294 102 T C -1.198 173.503 174.700 0.002 0.000 1.119 102 T CA -0.849 61.251 62.100 0.000 0.000 1.007 102 T CB 1.372 70.240 68.868 -0.001 0.000 1.225 102 T HN 0.186 nan 8.240 nan 0.000 0.515 103 L N 1.172 122.397 121.223 0.004 0.000 2.518 103 L HA 0.507 4.847 4.340 0.000 0.000 0.262 103 L C -0.683 176.193 176.870 0.010 0.000 0.982 103 L CA -0.213 54.630 54.840 0.006 0.000 0.873 103 L CB 1.734 43.797 42.059 0.007 0.000 1.198 103 L HN 0.885 nan 8.230 nan 0.000 0.427 104 Q N 3.865 123.672 119.800 0.011 0.000 2.278 104 Q HA 0.561 4.901 4.340 0.000 0.000 0.257 104 Q C -1.003 175.012 176.000 0.025 0.000 0.928 104 Q CA -0.510 55.303 55.803 0.017 0.000 0.932 104 Q CB 1.432 30.177 28.738 0.012 0.000 1.221 104 Q HN 0.689 nan 8.270 nan 0.000 0.434 105 L N 1.404 122.648 121.223 0.034 0.000 2.416 105 L HA 0.731 5.072 4.340 0.000 0.000 0.262 105 L C -0.313 176.592 176.870 0.059 0.000 1.093 105 L CA -0.774 54.090 54.840 0.040 0.000 0.801 105 L CB 1.359 43.440 42.059 0.037 0.000 1.191 105 L HN 0.646 nan 8.230 nan 0.000 0.459 106 A N 2.325 125.178 122.820 0.056 0.000 2.569 106 A HA 0.565 4.885 4.320 0.000 0.000 0.282 106 A C -0.935 176.678 177.584 0.049 0.000 1.165 106 A CA -0.461 51.618 52.037 0.069 0.000 0.747 106 A CB 0.531 19.572 19.000 0.069 0.000 1.215 106 A HN 0.388 nan 8.150 nan 0.000 0.431 107 I N 2.048 122.635 120.570 0.028 0.000 2.634 107 I HA 0.338 4.508 4.170 0.000 0.000 0.284 107 I C 0.091 176.203 176.117 -0.008 0.000 1.124 107 I CA 0.238 61.536 61.300 -0.003 0.000 1.417 107 I CB 0.671 38.649 38.000 -0.037 0.000 1.396 107 I HN 0.503 nan 8.210 nan 0.000 0.571 108 I N 4.308 124.873 120.570 -0.008 0.000 2.569 108 I HA 0.278 4.448 4.170 0.000 0.000 0.290 108 I C -0.608 175.479 176.117 -0.051 0.000 1.088 108 I CA -0.411 60.876 61.300 -0.021 0.000 1.047 108 I CB 1.901 39.918 38.000 0.028 0.000 1.237 108 I HN 0.386 nan 8.210 nan 0.000 0.421 109 S N 5.282 120.934 115.700 -0.079 0.000 2.480 109 S HA 0.516 4.986 4.470 0.000 0.000 0.286 109 S C -0.288 174.254 174.600 -0.096 0.000 1.180 109 S CA -0.640 57.519 58.200 -0.069 0.000 1.075 109 S CB 1.198 64.361 63.200 -0.062 0.000 0.996 109 S HN 0.590 nan 8.310 nan 0.000 0.487 110 R N 3.723 124.192 120.500 -0.053 0.000 2.371 110 R HA 0.565 4.906 4.340 0.000 0.000 0.312 110 R C -0.739 175.616 176.300 0.093 0.000 0.980 110 R CA -0.541 55.546 56.100 -0.021 0.000 0.867 110 R CB 0.225 30.503 30.300 -0.037 0.000 1.163 110 R HN 0.800 nan 8.270 nan 0.000 0.492 111 I N 0.467 121.071 120.570 0.057 0.000 2.603 111 I HA 0.506 4.676 4.170 0.000 0.000 0.300 111 I C -0.624 175.418 176.117 -0.125 0.000 1.017 111 I CA -1.300 60.012 61.300 0.019 0.000 1.098 111 I CB 2.182 40.154 38.000 -0.046 0.000 1.279 111 I HN 0.460 nan 8.210 nan 0.000 0.437 112 K N 4.087 124.269 120.400 -0.363 0.000 2.355 112 K HA 0.407 4.727 4.320 0.000 0.000 0.270 112 K C -0.893 175.260 176.600 -0.744 0.000 1.003 112 K CA -0.493 55.229 56.287 -0.941 0.000 0.957 112 K CB 1.029 32.833 32.500 -1.161 0.000 0.939 112 K HN 0.489 nan 8.250 nan 0.000 0.482 113 L N 2.841 123.536 121.223 -0.881 0.000 2.404 113 L HA 0.343 4.683 4.340 0.000 0.000 0.272 113 L C -1.838 174.614 176.870 -0.696 0.000 0.980 113 L CA -0.525 53.945 54.840 -0.618 0.000 0.836 113 L CB 0.862 42.615 42.059 -0.509 0.000 1.238 113 L HN 0.431 nan 8.230 nan 0.000 0.408 114 Y N 4.178 124.316 120.300 -0.270 0.000 2.360 114 Y HA 0.406 4.956 4.550 0.000 0.000 0.337 114 Y C -0.787 175.045 175.900 -0.114 0.000 1.039 114 Y CA -0.243 57.745 58.100 -0.186 0.000 1.109 114 Y CB 1.428 39.821 38.460 -0.111 0.000 1.201 114 Y HN 0.569 nan 8.280 nan 0.000 0.458 115 Y N 4.283 124.560 120.300 -0.039 0.000 2.383 115 Y HA 0.420 4.970 4.550 0.000 0.000 0.344 115 Y C -0.163 175.774 175.900 0.061 0.000 0.986 115 Y CA -0.997 57.083 58.100 -0.033 0.000 1.175 115 Y CB 0.484 38.877 38.460 -0.111 0.000 1.152 115 Y HN 0.581 nan 8.280 nan 0.000 0.511 116 R N 8.530 128.811 120.500 -0.365 0.000 2.272 116 R HA 0.403 4.743 4.340 0.000 0.000 0.323 116 R C -2.805 173.261 176.300 -0.389 0.000 1.002 116 R CA -2.207 53.719 56.100 -0.290 0.000 0.900 116 R CB 0.639 30.856 30.300 -0.138 0.000 1.151 116 R HN 0.464 nan 8.270 nan 0.000 0.507 117 P HA -0.114 nan 4.420 nan 0.000 0.257 117 P C 0.173 177.390 177.300 -0.137 0.000 1.162 117 P CA 0.457 63.446 63.100 -0.185 0.000 0.762 117 P CB 0.909 32.575 31.700 -0.056 0.000 0.753 118 A N 4.841 127.597 122.820 -0.106 0.000 2.054 118 A HA -0.231 4.089 4.320 0.000 0.000 0.223 118 A C 0.750 178.313 177.584 -0.036 0.000 1.169 118 A CA 1.632 53.632 52.037 -0.062 0.000 0.655 118 A CB -0.604 18.376 19.000 -0.034 0.000 0.812 118 A HN 0.519 nan 8.150 nan 0.000 0.462 119 K N -0.348 120.034 120.400 -0.030 0.000 2.425 119 K HA 0.683 5.003 4.320 0.000 0.000 0.259 119 K C -1.440 175.146 176.600 -0.023 0.000 0.978 119 K CA -0.056 56.221 56.287 -0.016 0.000 0.883 119 K CB 1.396 33.892 32.500 -0.005 0.000 1.110 119 K HN 0.251 nan 8.250 nan 0.000 0.436 120 L N 1.630 122.846 121.223 -0.012 0.000 2.445 120 L HA 0.462 4.802 4.340 0.000 0.000 0.262 120 L C 0.597 177.487 176.870 0.034 0.000 0.974 120 L CA -0.637 54.197 54.840 -0.011 0.000 0.822 120 L CB 1.995 44.023 42.059 -0.052 0.000 1.339 120 L HN 0.702 nan 8.230 nan 0.000 0.409 121 A N 2.673 125.514 122.820 0.035 0.000 1.861 121 A HA 0.072 4.392 4.320 0.000 0.000 0.214 121 A C 0.711 178.338 177.584 0.072 0.000 1.322 121 A CA 0.474 52.537 52.037 0.043 0.000 0.601 121 A CB -0.459 18.559 19.000 0.030 0.000 0.966 121 A HN 0.586 nan 8.150 nan 0.000 0.471 122 L N 2.614 123.891 121.223 0.091 0.000 2.737 122 L HA 0.064 4.404 4.340 0.000 0.000 0.275 122 L C -1.993 174.950 176.870 0.122 0.000 1.179 122 L CA -0.863 54.035 54.840 0.096 0.000 0.970 122 L CB 0.082 42.209 42.059 0.114 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 -0.224 0.000 1.220 123 P CA -1.397 61.690 63.100 -0.022 0.000 0.768 123 P CB 0.548 32.234 31.700 -0.022 0.000 0.848 124 P HA -0.264 nan 4.420 nan 0.000 0.218 124 P C 0.982 178.017 177.300 -0.441 0.000 1.154 124 P CA 1.875 64.479 63.100 -0.827 0.000 0.872 124 P CB -0.213 31.161 31.700 -0.542 0.000 0.790 125 D N -0.556 119.705 120.400 -0.232 0.000 2.350 125 D HA -0.179 4.461 4.640 0.000 0.000 0.216 125 D C 1.514 177.742 176.300 -0.120 0.000 0.968 125 D CA 0.695 54.612 54.000 -0.138 0.000 0.894 125 D CB -0.959 39.802 40.800 -0.064 0.000 0.909 125 D HN 0.336 nan 8.370 nan 0.000 0.520 126 Q N -0.359 119.357 119.800 -0.141 0.000 2.341 126 Q HA 0.470 4.811 4.340 0.000 0.000 0.325 126 Q C 0.243 176.183 176.000 -0.101 0.000 0.920 126 Q CA -0.293 55.455 55.803 -0.091 0.000 1.065 126 Q CB 0.372 29.075 28.738 -0.058 0.000 1.218 126 Q HN 0.268 nan 8.270 nan 0.000 0.434 127 A N -0.616 122.118 122.820 -0.143 0.000 2.074 127 A HA 0.359 4.679 4.320 0.000 0.000 0.200 127 A C 1.760 179.321 177.584 -0.039 0.000 1.335 127 A CA 0.655 52.624 52.037 -0.113 0.000 0.922 127 A CB -0.058 18.806 19.000 -0.228 0.000 0.972 127 A HN 0.419 nan 8.150 nan 0.000 0.475 128 A N 1.004 123.812 122.820 -0.021 0.000 2.259 128 A HA -0.012 4.308 4.320 0.000 0.000 0.212 128 A C 1.542 179.227 177.584 0.169 0.000 1.178 128 A CA 1.468 53.555 52.037 0.084 0.000 0.734 128 A CB -0.670 18.384 19.000 0.090 0.000 0.774 128 A HN 0.781 nan 8.150 nan 0.000 0.481 129 E N -1.084 119.173 120.200 0.095 0.000 2.372 129 E HA 0.052 4.402 4.350 0.000 0.000 0.201 129 E C 1.031 177.693 176.600 0.102 0.000 0.938 129 E CA -0.133 56.339 56.400 0.119 0.000 0.944 129 E CB -0.105 29.630 29.700 0.057 0.000 0.937 129 E HN 0.234 nan 8.360 nan 0.000 0.495 130 K N 1.086 121.515 120.400 0.047 0.000 2.555 130 K HA 0.047 4.367 4.320 0.000 0.000 0.193 130 K C 0.402 176.992 176.600 -0.017 0.000 1.032 130 K CA 0.011 56.308 56.287 0.017 0.000 1.004 130 K CB -0.183 32.316 32.500 -0.001 0.000 0.804 130 K HN 0.188 nan 8.250 nan 0.000 0.496 131 L N 2.550 123.766 121.223 -0.013 0.000 2.515 131 L HA 0.036 4.377 4.340 0.000 0.000 0.281 131 L C 0.144 176.895 176.870 -0.199 0.000 1.131 131 L CA 0.363 55.094 54.840 -0.181 0.000 0.905 131 L CB -0.189 41.699 42.059 -0.285 0.000 1.246 131 L HN -0.011 nan 8.230 nan 0.000 0.463 132 R N 3.373 123.712 120.500 -0.267 0.000 2.606 132 R HA 0.659 4.999 4.340 0.000 0.000 0.249 132 R C -0.899 175.119 176.300 -0.470 0.000 1.127 132 R CA -0.589 55.434 56.100 -0.127 0.000 1.133 132 R CB 0.991 31.269 30.300 -0.037 0.000 1.243 132 R HN 0.424 nan 8.270 nan 0.000 0.558 133 F N -0.830 119.096 119.950 -0.039 0.000 2.790 133 F HA 0.575 5.103 4.527 0.002 0.000 0.337 133 F C -0.273 175.514 175.800 -0.023 0.000 1.163 133 F CA -0.880 57.096 58.000 -0.040 0.000 0.997 133 F CB 1.274 40.253 39.000 -0.035 0.000 1.437 133 F HN 0.212 nan 8.300 nan 0.000 0.512 134 R N 1.302 121.927 120.500 0.208 0.000 3.008 134 R HA 0.336 4.677 4.340 0.000 0.000 0.284 134 R C -1.640 174.719 176.300 0.097 0.000 1.187 134 R CA -0.635 55.528 56.100 0.106 0.000 1.139 134 R CB 1.202 31.531 30.300 0.049 0.000 1.273 134 R HN 0.920 nan 8.270 nan 0.000 0.410 135 R N 1.643 122.189 120.500 0.076 0.000 2.719 135 R HA 0.826 5.167 4.340 0.000 0.000 0.233 135 R C -0.675 175.646 176.300 0.035 0.000 1.257 135 R CA -0.911 55.222 56.100 0.055 0.000 1.109 135 R CB 1.460 31.784 30.300 0.040 0.000 1.447 135 R HN 0.411 nan 8.270 nan 0.000 0.537 136 S N -2.351 113.366 115.700 0.028 0.000 2.656 136 S HA 0.348 4.818 4.470 0.000 0.000 0.265 136 S C -0.826 173.784 174.600 0.017 0.000 1.110 136 S CA -0.268 57.944 58.200 0.020 0.000 0.821 136 S CB 1.226 64.438 63.200 0.020 0.000 1.099 136 S HN 0.738 nan 8.310 nan 0.000 0.471 137 A N 0.625 123.453 122.820 0.013 0.000 2.281 137 A HA 0.287 4.607 4.320 0.000 0.000 0.231 137 A C 0.722 178.313 177.584 0.013 0.000 1.317 137 A CA 1.298 53.342 52.037 0.011 0.000 0.959 137 A CB -1.367 17.639 19.000 0.009 0.000 0.900 137 A HN 0.763 nan 8.150 nan 0.000 0.497 138 N N -3.337 115.373 118.700 0.016 0.000 2.584 138 N HA 0.033 4.773 4.740 0.000 0.000 0.318 138 N C 0.019 175.542 175.510 0.022 0.000 0.669 138 N CA 0.339 53.399 53.050 0.017 0.000 1.248 138 N CB 0.170 38.666 38.487 0.014 0.000 1.659 138 N HN -0.022 nan 8.380 nan 0.000 1.460 139 S N 0.090 115.804 115.700 0.023 0.000 2.585 139 S HA 0.536 5.006 4.470 0.000 0.000 0.277 139 S C -0.598 174.027 174.600 0.042 0.000 1.241 139 S CA -0.682 57.536 58.200 0.029 0.000 1.041 139 S CB 1.060 64.274 63.200 0.023 0.000 0.987 139 S HN 0.345 nan 8.310 nan 0.000 0.512 140 L N 3.043 124.299 121.223 0.055 0.000 2.511 140 L HA 0.264 4.604 4.340 0.000 0.000 0.252 140 L C -0.665 176.260 176.870 0.092 0.000 1.542 140 L CA -0.360 54.536 54.840 0.095 0.000 0.822 140 L CB 0.281 42.403 42.059 0.106 0.000 1.050 140 L HN 0.621 nan 8.230 nan 0.000 0.516 141 T N 3.222 117.807 114.554 0.052 0.000 2.751 141 T HA 0.166 4.516 4.350 0.000 0.000 0.279 141 T C 0.638 175.295 174.700 -0.071 0.000 0.941 141 T CA -0.105 61.994 62.100 -0.001 0.000 1.192 141 T CB 0.056 68.917 68.868 -0.010 0.000 0.883 141 T HN 0.243 nan 8.240 nan 0.000 0.534 142 L N 3.637 124.778 121.223 -0.137 0.000 2.473 142 L HA 0.470 4.810 4.340 0.000 0.000 0.268 142 L C 0.561 177.256 176.870 -0.292 0.000 1.215 142 L CA -0.041 54.589 54.840 -0.350 0.000 0.823 142 L CB 0.483 42.366 42.059 -0.293 0.000 1.099 142 L HN 0.706 nan 8.230 nan 0.000 0.483 143 I N 2.308 122.652 120.570 -0.377 0.000 2.598 143 I HA 0.181 4.351 4.170 0.000 0.000 0.277 143 I C -0.905 175.077 176.117 -0.225 0.000 1.179 143 I CA -0.399 60.757 61.300 -0.239 0.000 1.081 143 I CB 1.163 39.058 38.000 -0.176 0.000 1.272 143 I HN 0.575 nan 8.210 nan 0.000 0.471 144 N N 9.702 128.290 118.700 -0.187 0.000 2.437 144 N HA 0.426 5.166 4.740 0.000 0.000 0.243 144 N C -2.016 173.428 175.510 -0.109 0.000 1.041 144 N CA -2.304 50.657 53.050 -0.149 0.000 0.940 144 N CB 1.303 39.701 38.487 -0.147 0.000 1.133 144 N HN 0.365 nan 8.380 nan 0.000 0.506 145 P HA 0.035 nan 4.420 nan 0.000 0.255 145 P C 0.135 177.417 177.300 -0.030 0.000 1.248 145 P CA 0.241 63.308 63.100 -0.054 0.000 0.807 145 P CB 0.055 31.730 31.700 -0.042 0.000 1.150 146 T N -1.998 112.548 114.554 -0.012 0.000 2.788 146 T HA 0.287 4.637 4.350 0.000 0.000 0.280 146 T C -1.765 172.946 174.700 0.017 0.000 0.984 146 T CA -1.710 60.422 62.100 0.053 0.000 0.972 146 T CB 0.777 69.726 68.868 0.135 0.000 1.039 146 T HN -0.117 nan 8.240 nan 0.000 0.530 147 P HA 0.186 nan 4.420 nan 0.000 0.257 147 P C -0.825 176.255 177.300 -0.366 0.000 1.281 147 P CA -0.044 62.930 63.100 -0.209 0.000 0.826 147 P CB -0.193 31.329 31.700 -0.296 0.000 1.237 148 Y N -1.063 119.170 120.300 -0.113 0.000 2.496 148 Y HA 0.400 4.950 4.550 0.000 0.000 0.331 148 Y C 0.545 176.334 175.900 -0.186 0.000 1.140 148 Y CA -1.375 56.644 58.100 -0.136 0.000 1.166 148 Y CB 0.322 38.691 38.460 -0.151 0.000 1.249 148 Y HN -0.234 nan 8.280 nan 0.000 0.479 149 Y N 2.216 122.416 120.300 -0.166 0.000 2.486 149 Y HA 0.272 4.822 4.550 0.000 0.000 0.348 149 Y C -0.231 175.584 175.900 -0.142 0.000 1.000 149 Y CA -0.125 57.877 58.100 -0.163 0.000 1.253 149 Y CB 0.197 38.532 38.460 -0.208 0.000 1.140 149 Y HN 0.282 nan 8.280 nan 0.000 0.526 150 L N 4.525 125.767 121.223 0.032 0.000 2.281 150 L HA 0.251 4.591 4.340 0.000 0.000 0.285 150 L C 0.311 177.232 176.870 0.085 0.000 1.074 150 L CA -0.209 54.646 54.840 0.025 0.000 0.817 150 L CB 0.549 42.592 42.059 -0.028 0.000 1.168 150 L HN 0.544 nan 8.230 nan 0.000 0.434 151 T N 3.070 117.682 114.554 0.096 0.000 3.477 151 T HA 0.205 4.555 4.350 0.000 0.000 0.347 151 T C 0.313 175.080 174.700 0.112 0.000 1.567 151 T CA -0.321 61.856 62.100 0.127 0.000 1.169 151 T CB 0.159 69.111 68.868 0.139 0.000 1.196 151 T HN 0.201 nan 8.240 nan 0.000 0.768 152 V N 3.437 123.409 119.914 0.097 0.000 2.529 152 V HA 0.376 4.496 4.120 0.000 0.000 0.292 152 V C 0.848 177.022 176.094 0.133 0.000 1.028 152 V CA 0.259 62.629 62.300 0.116 0.000 1.074 152 V CB 1.013 32.859 31.823 0.039 0.000 0.958 152 V HN 0.776 nan 8.190 nan 0.000 0.481 153 T N 2.906 117.560 114.554 0.168 0.000 2.843 153 T HA 0.417 4.767 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 -0.312 61.868 62.100 0.134 0.000 1.009 153 T CB 1.423 70.355 68.868 0.106 0.000 1.254 153 T HN 0.869 nan 8.240 nan 0.000 0.504 154 E N 0.056 120.319 120.200 0.106 0.000 2.791 154 E HA -0.190 4.160 4.350 0.000 0.000 0.271 154 E C -0.575 176.096 176.600 0.119 0.000 1.044 154 E CA 0.221 56.675 56.400 0.090 0.000 0.814 154 E CB -1.151 28.590 29.700 0.069 0.000 1.400 154 E HN 0.465 nan 8.360 nan 0.000 0.423 155 L N 2.138 123.447 121.223 0.144 0.000 2.385 155 L HA 0.144 4.485 4.340 0.000 0.000 0.281 155 L C -0.094 176.837 176.870 0.102 0.000 1.106 155 L CA 0.206 55.149 54.840 0.170 0.000 0.856 155 L CB 0.317 42.481 42.059 0.176 0.000 1.186 155 L HN -0.002 nan 8.230 nan 0.000 0.453 156 N N 4.311 123.057 118.700 0.076 0.000 2.319 156 N HA 0.413 5.153 4.740 0.000 0.000 0.305 156 N C -0.207 175.306 175.510 0.004 0.000 1.103 156 N CA -0.277 52.794 53.050 0.035 0.000 0.815 156 N CB 1.956 40.457 38.487 0.023 0.000 1.288 156 N HN 0.601 nan 8.380 nan 0.000 0.493 157 A N 0.533 123.351 122.820 -0.003 0.000 2.503 157 A HA 0.440 4.760 4.320 0.000 0.000 0.263 157 A C 1.443 179.009 177.584 -0.030 0.000 1.360 157 A CA 0.530 52.550 52.037 -0.027 0.000 0.969 157 A CB -1.194 17.799 19.000 -0.011 0.000 1.000 157 A HN 0.984 nan 8.150 nan 0.000 0.530 158 G N -0.352 108.433 108.800 -0.025 0.000 5.229 158 G HA2 -0.455 3.505 3.960 0.000 0.000 0.250 158 G HA3 -0.455 3.505 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 1.242 46.328 45.100 -0.022 0.000 0.933 158 G HN 0.646 nan 8.290 nan 0.000 0.731 159 T N 2.155 116.702 114.554 -0.011 0.000 2.472 159 T HA 0.109 4.459 4.350 0.000 0.000 0.249 159 T C 1.374 176.074 174.700 -0.000 0.000 1.205 159 T CA 1.651 63.748 62.100 -0.006 0.000 1.268 159 T CB -0.176 68.689 68.868 -0.005 0.000 0.872 159 T HN 0.644 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 0.421 4.762 4.340 0.000 0.000 0.269 160 R C -0.038 176.270 176.300 0.012 0.000 1.076 160 R CA -0.109 55.995 56.100 0.008 0.000 1.160 160 R CB 0.227 30.533 30.300 0.009 0.000 1.054 160 R HN 0.208 nan 8.270 nan 0.000 0.507 161 V N 3.361 123.285 119.914 0.017 0.000 3.709 161 V HA 0.542 4.662 4.120 0.000 0.000 0.276 161 V C 0.019 176.132 176.094 0.032 0.000 0.967 161 V CA -0.274 62.041 62.300 0.025 0.000 0.944 161 V CB 0.634 32.472 31.823 0.026 0.000 1.243 161 V HN 0.696 nan 8.190 nan 0.000 0.413 162 L N -0.616 120.632 121.223 0.042 0.000 2.828 162 L HA 0.480 4.820 4.340 0.000 0.000 0.264 162 L C -1.460 175.441 176.870 0.051 0.000 1.106 162 L CA -0.872 53.996 54.840 0.047 0.000 0.955 162 L CB 1.779 43.872 42.059 0.057 0.000 1.558 162 L HN 0.501 nan 8.230 nan 0.000 0.386 163 E N 1.292 121.523 120.200 0.051 0.000 2.229 163 E HA 0.217 4.568 4.350 0.000 0.000 0.283 163 E C -0.485 176.152 176.600 0.063 0.000 1.030 163 E CA -0.191 56.239 56.400 0.051 0.000 0.836 163 E CB 0.484 30.210 29.700 0.043 0.000 1.068 163 E HN 0.268 nan 8.360 nan 0.000 0.401 164 N N 1.777 120.516 118.700 0.066 0.000 2.207 164 N HA 0.182 4.922 4.740 0.000 0.000 0.220 164 N C -0.747 174.809 175.510 0.076 0.000 1.303 164 N CA 0.843 53.940 53.050 0.078 0.000 0.875 164 N CB 0.481 39.016 38.487 0.079 0.000 1.094 164 N HN 0.519 nan 8.380 nan 0.000 0.435 165 A N -0.054 122.815 122.820 0.082 0.000 2.604 165 A HA 0.530 4.850 4.320 0.000 0.000 0.295 165 A C -1.626 176.017 177.584 0.099 0.000 1.067 165 A CA -0.576 51.507 52.037 0.076 0.000 0.683 165 A CB 1.274 20.301 19.000 0.045 0.000 1.281 165 A HN 0.428 nan 8.150 nan 0.000 0.407 166 L N 2.160 123.456 121.223 0.123 0.000 2.366 166 L HA 0.591 4.931 4.340 0.000 0.000 0.266 166 L C -1.144 175.819 176.870 0.154 0.000 1.010 166 L CA -0.350 54.602 54.840 0.186 0.000 0.879 166 L CB 1.101 43.319 42.059 0.263 0.000 1.228 166 L HN 0.408 nan 8.230 nan 0.000 0.439 167 V N 7.323 127.279 119.914 0.071 0.000 2.353 167 V HA 0.374 4.494 4.120 0.000 0.000 0.264 167 V C -1.776 174.248 176.094 -0.116 0.000 1.049 167 V CA -1.378 60.907 62.300 -0.026 0.000 0.896 167 V CB 0.468 32.230 31.823 -0.101 0.000 1.025 167 V HN 0.633 nan 8.190 nan 0.000 0.475 168 P HA 0.126 nan 4.420 nan 0.000 0.268 168 P C -2.697 174.307 177.300 -0.494 0.000 1.208 168 P CA -1.312 61.427 63.100 -0.601 0.000 0.777 168 P CB -0.125 31.400 31.700 -0.291 0.000 0.875 169 P HA 0.023 nan 4.420 nan 0.000 0.264 169 P C 0.588 177.770 177.300 -0.198 0.000 1.183 169 P CA 0.710 63.617 63.100 -0.321 0.000 0.763 169 P CB -0.207 31.319 31.700 -0.291 0.000 0.807 170 M N -0.108 119.412 119.600 -0.133 0.000 2.253 170 M HA -0.221 4.259 4.480 0.000 0.000 0.199 170 M C 0.524 176.767 176.300 -0.095 0.000 0.342 170 M CA 1.030 56.274 55.300 -0.095 0.000 0.417 170 M CB -2.345 30.211 32.600 -0.072 0.000 1.338 170 M HN 0.588 nan 8.290 nan 0.000 0.920 171 G N -0.180 108.550 108.800 -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 -1.081 173.758 174.900 -0.103 0.000 1.418 171 G CA -0.798 44.244 45.100 -0.097 0.000 0.818 171 G HN 0.352 nan 8.290 nan 0.000 0.486 172 E N -0.928 119.224 120.200 -0.080 0.000 2.396 172 E HA 0.772 5.122 4.350 0.000 0.000 0.251 172 E C -1.180 175.384 176.600 -0.061 0.000 0.949 172 E CA -1.008 55.341 56.400 -0.084 0.000 0.834 172 E CB 2.104 31.763 29.700 -0.068 0.000 1.309 172 E HN 0.287 nan 8.360 nan 0.000 0.405 173 S N 0.736 116.401 115.700 -0.057 0.000 2.550 173 S HA 0.164 4.634 4.470 0.000 0.000 0.274 173 S C -0.734 173.853 174.600 -0.022 0.000 1.110 173 S CA -0.839 57.346 58.200 -0.026 0.000 1.013 173 S CB 1.235 64.425 63.200 -0.017 0.000 1.152 173 S HN 0.614 nan 8.310 nan 0.000 0.450 174 T N 0.041 114.592 114.554 -0.004 0.000 2.868 174 T HA 0.785 5.135 4.350 0.000 0.000 0.292 174 T C -0.103 174.609 174.700 0.020 0.000 1.028 174 T CA -0.550 61.554 62.100 0.007 0.000 1.059 174 T CB 0.757 69.631 68.868 0.010 0.000 0.991 174 T HN 0.393 nan 8.240 nan 0.000 0.531 175 V N 1.505 121.437 119.914 0.030 0.000 2.932 175 V HA 0.435 4.555 4.120 0.000 0.000 0.307 175 V C -0.521 175.596 176.094 0.038 0.000 1.147 175 V CA -1.443 60.880 62.300 0.038 0.000 0.951 175 V CB 2.225 34.080 31.823 0.054 0.000 1.031 175 V HN 0.877 nan 8.190 nan 0.000 0.426 176 K N 2.506 122.926 120.400 0.032 0.000 2.414 176 K HA 0.422 4.742 4.320 0.000 0.000 0.272 176 K C -0.642 175.976 176.600 0.031 0.000 0.993 176 K CA 0.013 56.317 56.287 0.028 0.000 0.964 176 K CB 0.238 32.752 32.500 0.023 0.000 0.925 176 K HN 0.445 nan 8.250 nan 0.000 0.487 177 L N 4.782 126.021 121.223 0.027 0.000 2.417 177 L HA 0.319 4.660 4.340 0.000 0.000 0.259 177 L C -2.316 174.565 176.870 0.018 0.000 1.023 177 L CA -1.989 52.866 54.840 0.025 0.000 0.901 177 L CB 1.420 43.495 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 0.237 178 P C 0.678 177.984 177.300 0.009 0.000 1.788 178 P CA 0.159 63.266 63.100 0.013 0.000 1.061 178 P CB 0.569 32.277 31.700 0.013 0.000 1.967 179 S N 1.203 116.908 115.700 0.008 0.000 3.459 179 S HA -0.262 4.208 4.470 0.000 0.000 0.513 179 S C 0.479 175.082 174.600 0.003 0.000 1.143 179 S CA 2.244 60.448 58.200 0.006 0.000 3.303 179 S CB -2.119 61.084 63.200 0.005 0.000 2.115 179 S HN 0.531 nan 8.310 nan 0.000 0.487 180 D N 2.336 122.739 120.400 0.003 0.000 2.449 180 D HA 0.456 5.097 4.640 0.000 0.000 0.278 180 D C 0.490 176.789 176.300 -0.001 0.000 1.417 180 D CA 0.906 54.907 54.000 0.001 0.000 1.192 180 D CB -0.226 40.576 40.800 0.003 0.000 1.129 180 D HN 0.573 nan 8.370 nan 0.000 0.539 181 A N 0.694 123.511 122.820 -0.005 0.000 1.791 181 A HA 0.625 4.946 4.320 0.000 0.000 0.177 181 A C 1.712 179.286 177.584 -0.017 0.000 1.851 181 A CA 0.859 52.889 52.037 -0.011 0.000 1.130 181 A CB -0.006 18.990 19.000 -0.008 0.000 0.958 181 A HN 0.612 nan 8.150 nan 0.000 0.637 182 G N -0.876 107.915 108.800 -0.014 0.000 5.426 182 G HA2 -0.199 3.761 3.960 0.000 0.000 0.297 182 G HA3 -0.199 3.761 3.960 0.000 0.000 0.297 182 G C 1.056 175.943 174.900 -0.022 0.000 1.422 182 G CA 2.104 47.194 45.100 -0.016 0.000 0.938 182 G HN 2.205 nan 8.290 nan 0.000 0.754 183 S N -1.110 114.569 115.700 -0.035 0.000 3.709 183 S HA -0.010 4.460 4.470 0.000 0.000 0.110 183 S C -0.008 174.548 174.600 -0.073 0.000 0.819 183 S CA 1.156 59.325 58.200 -0.051 0.000 1.430 183 S CB -0.978 62.202 63.200 -0.034 0.000 0.929 183 S HN 1.235 nan 8.310 nan 0.000 0.712 184 N N 3.248 121.912 118.700 -0.059 0.000 2.605 184 N HA 0.224 4.964 4.740 0.000 0.000 0.282 184 N C -0.388 175.071 175.510 -0.085 0.000 1.206 184 N CA 0.031 53.044 53.050 -0.062 0.000 1.074 184 N CB -0.275 38.188 38.487 -0.040 0.000 1.434 184 N HN 0.343 nan 8.380 nan 0.000 0.506 185 I N 1.968 122.453 120.570 -0.141 0.000 2.496 185 I HA 0.125 4.295 4.170 0.000 0.000 0.285 185 I C 0.211 176.283 176.117 -0.076 0.000 1.080 185 I CA 0.035 61.221 61.300 -0.190 0.000 1.404 185 I CB 0.474 38.172 38.000 -0.504 0.000 1.403 185 I HN 0.324 nan 8.210 nan 0.000 0.539 186 T N 7.422 121.971 114.554 -0.008 0.000 2.985 186 T HA 0.516 4.866 4.350 0.000 0.000 0.315 186 T C -0.678 174.089 174.700 0.111 0.000 1.001 186 T CA -0.591 61.518 62.100 0.014 0.000 1.016 186 T CB 0.701 69.561 68.868 -0.013 0.000 0.993 186 T HN 0.454 nan 8.240 nan 0.000 0.454 187 Y N 0.541 120.853 120.300 0.020 0.000 2.605 187 Y HA 0.879 5.429 4.550 -0.000 0.000 0.343 187 Y C -0.885 175.049 175.900 0.057 0.000 1.036 187 Y CA -1.645 56.493 58.100 0.064 0.000 1.065 187 Y CB 1.675 40.221 38.460 0.143 0.000 1.288 187 Y HN 0.418 nan 8.280 nan 0.000 0.481 188 R N 0.630 121.212 120.500 0.136 0.000 2.698 188 R HA 0.639 4.979 4.340 0.000 0.000 0.275 188 R C -1.248 175.163 176.300 0.185 0.000 1.001 188 R CA -0.823 55.298 56.100 0.035 0.000 0.896 188 R CB 2.396 32.704 30.300 0.013 0.000 1.218 188 R HN 0.973 nan 8.270 nan 0.000 0.462 189 T N -1.332 113.305 114.554 0.138 0.000 2.942 189 T HA 0.612 4.962 4.350 0.000 0.000 0.289 189 T C 0.120 174.867 174.700 0.077 0.000 1.044 189 T CA -0.821 61.362 62.100 0.138 0.000 1.023 189 T CB 1.137 70.092 68.868 0.145 0.000 1.123 189 T HN 0.357 nan 8.240 nan 0.000 0.512 190 I N 3.308 123.920 120.570 0.071 0.000 2.315 190 I HA 0.293 4.463 4.170 0.000 0.000 0.291 190 I C 0.372 176.500 176.117 0.019 0.000 1.006 190 I CA -0.888 60.443 61.300 0.052 0.000 1.265 190 I CB 0.849 38.890 38.000 0.067 0.000 1.387 190 I HN 0.805 nan 8.210 nan 0.000 0.475 191 N N 3.863 122.564 118.700 0.002 0.000 2.413 191 N HA 0.084 4.824 4.740 0.000 0.000 0.266 191 N C 0.450 175.872 175.510 -0.146 0.000 1.238 191 N CA -0.474 52.538 53.050 -0.064 0.000 0.972 191 N CB 0.494 38.962 38.487 -0.032 0.000 1.210 191 N HN 0.344 nan 8.380 nan 0.000 0.547 192 D N -1.361 118.838 120.400 -0.335 0.000 2.332 192 D HA -0.195 4.445 4.640 0.000 0.000 0.209 192 D C 0.080 176.003 176.300 -0.628 0.000 0.988 192 D CA 1.546 55.225 54.000 -0.536 0.000 0.912 192 D CB -0.230 40.095 40.800 -0.792 0.000 0.899 192 D HN 0.581 nan 8.370 nan 0.000 0.477 193 Y N -1.324 118.980 120.300 0.006 0.000 2.584 193 Y HA 0.384 4.934 4.550 0.000 0.000 0.254 193 Y C 1.753 177.659 175.900 0.010 0.000 1.177 193 Y CA -0.220 57.882 58.100 0.004 0.000 1.216 193 Y CB 0.406 38.864 38.460 -0.004 0.000 1.172 193 Y HN -0.067 nan 8.280 nan 0.000 0.529 194 G N 0.569 109.415 108.800 0.077 0.000 2.179 194 G HA2 -0.141 3.819 3.960 0.000 0.000 0.257 194 G HA3 -0.141 3.819 3.960 0.000 0.000 0.257 194 G C 0.165 175.110 174.900 0.076 0.000 1.010 194 G CA 0.204 45.345 45.100 0.068 0.000 0.736 194 G HN 0.681 nan 8.290 nan 0.000 0.513 195 A N -0.504 122.370 122.820 0.091 0.000 2.337 195 A HA 0.841 5.161 4.320 0.000 0.000 0.329 195 A C 0.356 177.975 177.584 0.059 0.000 1.146 195 A CA -0.671 51.413 52.037 0.078 0.000 0.800 195 A CB 1.036 20.096 19.000 0.100 0.000 1.220 195 A HN 0.754 nan 8.150 nan 0.000 0.472 196 L N 1.745 122.994 121.223 0.045 0.000 2.456 196 L HA 0.282 4.622 4.340 0.000 0.000 0.272 196 L C 1.327 178.212 176.870 0.024 0.000 1.189 196 L CA 0.240 55.101 54.840 0.035 0.000 0.846 196 L CB 0.910 42.986 42.059 0.027 0.000 1.111 196 L HN 0.918 nan 8.230 nan 0.000 0.475 197 T N 0.679 115.242 114.554 0.015 0.000 2.944 197 T HA 0.543 4.893 4.350 0.000 0.000 0.284 197 T C -2.523 172.159 174.700 -0.031 0.000 1.010 197 T CA -2.072 60.026 62.100 -0.003 0.000 1.025 197 T CB 1.482 70.347 68.868 -0.004 0.000 1.079 197 T HN 0.360 nan 8.240 nan 0.000 0.516 198 P HA 0.098 nan 4.420 nan 0.000 0.267 198 P C -0.129 177.098 177.300 -0.122 0.000 1.200 198 P CA -0.288 62.773 63.100 -0.066 0.000 0.772 198 P CB 0.550 32.217 31.700 -0.055 0.000 0.855 199 K N 1.961 122.289 120.400 -0.118 0.000 2.457 199 K HA 0.164 4.484 4.320 0.000 0.000 0.269 199 K C 0.502 176.955 176.600 -0.246 0.000 0.969 199 K CA 0.651 56.834 56.287 -0.173 0.000 0.921 199 K CB 0.021 32.456 32.500 -0.110 0.000 0.940 199 K HN 0.533 nan 8.250 nan 0.000 0.517 200 M N -0.069 119.313 119.600 -0.362 0.000 2.603 200 M HA 0.150 4.630 4.480 0.000 0.000 0.275 200 M C -1.250 174.916 176.300 -0.225 0.000 1.226 200 M CA -0.600 54.491 55.300 -0.348 0.000 0.870 200 M CB 2.728 34.981 32.600 -0.579 0.000 1.716 200 M HN 0.409 nan 8.290 nan 0.000 0.482 201 T N 1.070 115.585 114.554 -0.066 0.000 2.771 201 T HA 0.477 4.827 4.350 0.000 0.000 0.281 201 T C 0.314 175.062 174.700 0.080 0.000 0.982 201 T CA -0.648 61.449 62.100 -0.007 0.000 0.978 201 T CB 1.201 70.057 68.868 -0.020 0.000 0.930 201 T HN 0.812 nan 8.240 nan 0.000 0.447 202 G N 1.873 110.668 108.800 -0.008 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 -0.200 174.695 174.900 -0.009 0.000 1.249 202 G CA -0.251 44.744 45.100 -0.175 0.000 0.919 202 G HN 0.656 nan 8.290 nan 0.000 0.486 203 V N 5.440 125.483 119.914 0.215 0.000 2.275 203 V HA 0.162 4.282 4.120 0.000 0.000 0.272 203 V C 0.340 176.571 176.094 0.228 0.000 1.028 203 V CA -0.796 61.608 62.300 0.174 0.000 0.810 203 V CB 0.593 32.511 31.823 0.159 0.000 1.043 203 V HN 0.702 nan 8.190 nan 0.000 0.453 204 M N 3.469 123.164 119.600 0.158 0.000 2.245 204 M HA 0.173 4.653 4.480 0.000 0.000 0.312 204 M C 0.777 177.142 176.300 0.108 0.000 1.070 204 M CA 0.605 56.001 55.300 0.160 0.000 1.162 204 M CB -0.071 32.585 32.600 0.094 0.000 1.448 204 M HN 0.788 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