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 3gys_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKSNV KACWGKIGSH AGEYGAEALE RTFCSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKAHGQ KVADALTQAV AHMDDLPTAM SALSDLHAYK LRVDPVNFKF DATA SEQUENCE LSHCLLVTLA CHHPAEFTPA VHASLDKFFS AVSTVLTS 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.094 176.094 -0.000 0.000 1.182 1 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 1 V CB 0.000 31.816 31.823 -0.011 0.000 1.184 2 L N 3.569 124.792 121.223 0.001 0.000 1.999 2 L HA -0.084 4.257 4.340 0.002 0.000 0.700 2 L C 0.819 177.685 176.870 -0.007 0.000 1.117 2 L CA 0.812 55.654 54.840 0.004 0.000 1.418 2 L CB -0.698 41.374 42.059 0.021 0.000 2.216 2 L HN 1.027 nan 8.230 nan 0.000 0.996 3 S N 0.165 115.858 115.700 -0.012 0.000 2.641 3 S HA 0.489 4.959 4.470 0.002 0.000 0.251 3 S C 1.400 175.988 174.600 -0.021 0.000 1.332 3 S CA 0.207 58.398 58.200 -0.016 0.000 0.968 3 S CB 1.355 64.545 63.200 -0.016 0.000 0.987 3 S HN 0.697 nan 8.310 nan 0.000 0.587 4 A N 0.241 123.048 122.820 -0.021 0.000 2.016 4 A HA 0.355 4.676 4.320 0.002 0.000 0.217 4 A C 2.327 179.893 177.584 -0.030 0.000 1.162 4 A CA 1.165 53.187 52.037 -0.026 0.000 0.662 4 A CB -1.553 17.434 19.000 -0.023 0.000 0.812 4 A HN 1.241 nan 8.150 nan 0.000 0.450 5 A N 0.070 122.874 122.820 -0.026 0.000 1.933 5 A HA -0.185 4.136 4.320 0.002 0.000 0.218 5 A C 1.797 179.361 177.584 -0.034 0.000 1.175 5 A CA 1.797 53.818 52.037 -0.027 0.000 0.628 5 A CB -0.456 18.530 19.000 -0.023 0.000 0.814 5 A HN 0.434 nan 8.150 nan 0.000 0.444 6 D N -0.231 120.148 120.400 -0.035 0.000 2.144 6 D HA -0.098 4.543 4.640 0.002 0.000 0.200 6 D C 1.955 178.215 176.300 -0.067 0.000 0.978 6 D CA 1.223 55.198 54.000 -0.042 0.000 0.833 6 D CB -0.125 40.659 40.800 -0.027 0.000 0.961 6 D HN 0.524 nan 8.370 nan 0.000 0.470 7 K N 0.515 120.874 120.400 -0.068 0.000 2.062 7 K HA -0.004 4.317 4.320 0.002 0.000 0.205 7 K C 2.300 178.842 176.600 -0.096 0.000 1.051 7 K CA 0.551 56.778 56.287 -0.100 0.000 0.941 7 K CB -0.025 32.426 32.500 -0.082 0.000 0.719 7 K HN -0.062 nan 8.250 nan 0.000 0.440 8 S N 1.988 117.650 115.700 -0.064 0.000 2.392 8 S HA -0.215 4.256 4.470 0.002 0.000 0.225 8 S C 1.674 176.243 174.600 -0.051 0.000 1.041 8 S CA 1.640 59.810 58.200 -0.049 0.000 1.100 8 S CB -0.623 62.557 63.200 -0.033 0.000 1.029 8 S HN 0.282 nan 8.310 nan 0.000 0.424 9 N N 1.190 119.861 118.700 -0.049 0.000 2.106 9 N HA -0.157 4.584 4.740 0.002 0.000 0.200 9 N C 1.783 177.259 175.510 -0.055 0.000 1.014 9 N CA 1.626 54.650 53.050 -0.043 0.000 0.891 9 N CB -1.150 37.310 38.487 -0.045 0.000 1.069 9 N HN 0.254 nan 8.380 nan 0.000 0.490 10 V N 1.227 121.069 119.914 -0.120 0.000 2.295 10 V HA -0.226 3.895 4.120 0.002 0.000 0.246 10 V C 2.360 178.391 176.094 -0.105 0.000 1.049 10 V CA 1.616 63.798 62.300 -0.197 0.000 1.024 10 V CB -0.424 31.098 31.823 -0.501 0.000 0.648 10 V HN 0.334 nan 8.190 nan 0.000 0.447 11 K N -0.025 120.307 120.400 -0.114 0.000 1.991 11 K HA -0.207 4.114 4.320 0.002 0.000 0.212 11 K C 2.353 178.979 176.600 0.043 0.000 1.049 11 K CA 1.705 57.969 56.287 -0.038 0.000 0.932 11 K CB -0.597 31.867 32.500 -0.060 0.000 0.717 11 K HN 0.447 nan 8.250 nan 0.000 0.441 12 A N 0.914 123.745 122.820 0.017 0.000 1.903 12 A HA -0.299 4.022 4.320 0.002 0.000 0.219 12 A C 2.446 180.062 177.584 0.054 0.000 1.191 12 A CA 2.119 54.175 52.037 0.031 0.000 0.638 12 A CB -1.376 17.634 19.000 0.016 0.000 0.823 12 A HN 0.661 nan 8.150 nan 0.000 0.451 13 C N -1.833 117.505 119.300 0.064 0.000 2.440 13 C HA -0.080 4.381 4.460 0.002 0.000 0.278 13 C C 2.437 177.473 174.990 0.077 0.000 1.295 13 C CA 1.018 60.076 59.018 0.066 0.000 1.738 13 C CB -1.449 26.340 27.740 0.082 0.000 1.987 13 C HN 0.723 nan 8.230 nan 0.000 0.492 14 W N 1.238 122.504 121.300 -0.057 0.000 2.363 14 W HA 0.024 4.685 4.660 0.001 0.000 0.296 14 W C 2.247 178.759 176.519 -0.011 0.000 1.212 14 W CA 1.450 58.776 57.345 -0.032 0.000 1.260 14 W CB -0.739 28.684 29.460 -0.061 0.000 1.131 14 W HN 0.559 nan 8.180 nan 0.000 0.530 15 G N 1.160 110.037 108.800 0.128 0.000 2.553 15 G HA2 -0.334 3.627 3.960 0.002 0.000 0.218 15 G HA3 -0.334 3.627 3.960 0.002 0.000 0.218 15 G C 1.612 176.516 174.900 0.007 0.000 1.195 15 G CA 1.304 46.439 45.100 0.058 0.000 0.779 15 G HN 0.126 nan 8.290 nan 0.000 0.577 16 K N 0.318 120.719 120.400 0.001 0.000 2.032 16 K HA -0.011 4.310 4.320 0.002 0.000 0.209 16 K C 2.506 179.098 176.600 -0.013 0.000 1.048 16 K CA 0.936 57.235 56.287 0.021 0.000 0.927 16 K CB -0.503 32.022 32.500 0.041 0.000 0.712 16 K HN 0.415 nan 8.250 nan 0.000 0.441 17 I N 0.908 121.358 120.570 -0.200 0.000 2.151 17 I HA -0.286 3.885 4.170 0.002 0.000 0.243 17 I C 2.103 178.125 176.117 -0.158 0.000 1.080 17 I CA 1.370 62.533 61.300 -0.229 0.000 1.339 17 I CB -1.257 36.373 38.000 -0.617 0.000 1.039 17 I HN 0.355 nan 8.210 nan 0.000 0.409 18 G N 0.835 109.508 108.800 -0.212 0.000 2.684 18 G HA2 -0.531 3.430 3.960 0.002 0.000 0.358 18 G HA3 -0.531 3.430 3.960 0.002 0.000 0.358 18 G C 1.268 176.048 174.900 -0.201 0.000 1.164 18 G CA 1.333 46.346 45.100 -0.145 0.000 0.935 18 G HN 0.423 nan 8.290 nan 0.000 0.574 19 S N -0.092 115.451 115.700 -0.262 0.000 2.515 19 S HA -0.012 4.459 4.470 0.002 0.000 0.231 19 S C 1.721 176.026 174.600 -0.492 0.000 0.987 19 S CA 1.339 59.330 58.200 -0.348 0.000 0.936 19 S CB -0.385 62.596 63.200 -0.365 0.000 0.766 19 S HN 0.619 nan 8.310 nan 0.000 0.528 20 H N 0.495 119.380 119.070 -0.309 0.000 2.539 20 H HA 0.346 4.903 4.556 0.001 0.000 0.267 20 H C 2.228 177.051 175.328 -0.842 0.000 0.982 20 H CA 0.582 56.258 56.048 -0.621 0.000 1.146 20 H CB -0.329 28.961 29.762 -0.787 0.000 1.382 20 H HN 0.504 nan 8.280 nan 0.000 0.577 21 A N 1.178 123.746 122.820 -0.421 0.000 1.869 21 A HA -0.208 4.113 4.320 0.002 0.000 0.218 21 A C 2.771 180.260 177.584 -0.159 0.000 1.203 21 A CA 2.093 53.968 52.037 -0.271 0.000 0.638 21 A CB -1.228 17.714 19.000 -0.097 0.000 0.831 21 A HN 0.470 nan 8.150 nan 0.000 0.450 22 G N -1.431 107.296 108.800 -0.122 0.000 2.448 22 G HA2 -0.135 3.826 3.960 0.002 0.000 0.218 22 G HA3 -0.135 3.826 3.960 0.002 0.000 0.218 22 G C 1.450 176.314 174.900 -0.059 0.000 1.135 22 G CA 0.968 46.040 45.100 -0.047 0.000 0.784 22 G HN 0.675 nan 8.290 nan 0.000 0.543 23 E N -0.506 119.603 120.200 -0.151 0.000 2.072 23 E HA -0.112 4.239 4.350 0.002 0.000 0.190 23 E C 2.002 178.588 176.600 -0.024 0.000 0.982 23 E CA 0.592 56.934 56.400 -0.097 0.000 0.803 23 E CB -0.060 29.570 29.700 -0.118 0.000 0.755 23 E HN 0.489 nan 8.360 nan 0.000 0.453 24 Y N 0.192 120.440 120.300 -0.087 0.000 2.163 24 Y HA -0.022 4.529 4.550 0.001 0.000 0.288 24 Y C 2.516 178.367 175.900 -0.082 0.000 1.136 24 Y CA 0.889 58.892 58.100 -0.163 0.000 1.147 24 Y CB -1.458 36.868 38.460 -0.223 0.000 0.987 24 Y HN 0.120 nan 8.280 nan 0.000 0.509 25 G N 0.142 109.008 108.800 0.111 0.000 2.624 25 G HA2 -0.347 3.614 3.960 0.002 0.000 0.221 25 G HA3 -0.347 3.614 3.960 0.002 0.000 0.221 25 G C 1.968 176.903 174.900 0.058 0.000 1.169 25 G CA 2.005 47.152 45.100 0.077 0.000 0.771 25 G HN 0.519 nan 8.290 nan 0.000 0.598 26 A N 0.291 123.150 122.820 0.065 0.000 1.872 26 A HA 0.053 4.374 4.320 0.002 0.000 0.214 26 A C 2.193 179.818 177.584 0.069 0.000 1.187 26 A CA 1.940 54.023 52.037 0.077 0.000 0.614 26 A CB -0.502 18.545 19.000 0.079 0.000 0.826 26 A HN 0.503 nan 8.150 nan 0.000 0.442 27 E N 0.092 120.337 120.200 0.075 0.000 2.058 27 E HA -0.174 4.176 4.350 0.002 0.000 0.194 27 E C 2.125 178.738 176.600 0.022 0.000 0.997 27 E CA 1.181 57.624 56.400 0.072 0.000 0.801 27 E CB -0.283 29.471 29.700 0.091 0.000 0.746 27 E HN 0.507 nan 8.360 nan 0.000 0.450 28 A N 0.915 123.727 122.820 -0.013 0.000 1.908 28 A HA -0.190 4.131 4.320 0.002 0.000 0.218 28 A C 2.195 179.717 177.584 -0.103 0.000 1.181 28 A CA 1.367 53.366 52.037 -0.064 0.000 0.627 28 A CB -0.681 18.266 19.000 -0.089 0.000 0.818 28 A HN 0.331 nan 8.150 nan 0.000 0.445 29 L N -0.951 120.202 121.223 -0.116 0.000 2.027 29 L HA -0.170 4.171 4.340 0.002 0.000 0.206 29 L C 2.645 179.361 176.870 -0.257 0.000 1.074 29 L CA 1.787 56.451 54.840 -0.293 0.000 0.745 29 L CB -0.347 41.593 42.059 -0.197 0.000 0.898 29 L HN 0.531 nan 8.230 nan 0.000 0.433 30 E N -0.048 120.170 120.200 0.029 0.000 2.204 30 E HA -0.220 4.131 4.350 0.002 0.000 0.195 30 E C 2.270 178.928 176.600 0.097 0.000 0.990 30 E CA 0.862 57.366 56.400 0.172 0.000 0.821 30 E CB 0.180 29.987 29.700 0.178 0.000 0.750 30 E HN 0.418 nan 8.360 nan 0.000 0.477 31 R N -0.516 119.992 120.500 0.013 0.000 2.093 31 R HA -0.026 4.315 4.340 0.002 0.000 0.224 31 R C 2.415 178.715 176.300 -0.001 0.000 1.101 31 R CA 1.522 57.622 56.100 -0.001 0.000 0.979 31 R CB -0.178 30.114 30.300 -0.014 0.000 0.877 31 R HN 0.116 nan 8.270 nan 0.000 0.441 32 T N 1.063 115.586 114.554 -0.052 0.000 2.674 32 T HA -0.116 4.235 4.350 0.002 0.000 0.265 32 T C 1.431 176.144 174.700 0.022 0.000 1.039 32 T CA 1.380 63.481 62.100 0.002 0.000 1.150 32 T CB -0.309 68.424 68.868 -0.225 0.000 0.864 32 T HN 0.060 nan 8.240 nan 0.000 0.427 33 F N 0.615 120.600 119.950 0.058 0.000 2.250 33 F HA -0.048 4.480 4.527 0.001 0.000 0.301 33 F C 2.690 178.495 175.800 0.009 0.000 1.077 33 F CA -0.255 57.765 58.000 0.034 0.000 1.348 33 F CB -1.107 37.882 39.000 -0.018 0.000 1.040 33 F HN 0.262 nan 8.300 nan 0.000 0.509 34 C N -1.175 118.214 119.300 0.148 0.000 2.507 34 C HA 0.021 4.482 4.460 0.002 0.000 0.280 34 C C 2.759 177.692 174.990 -0.095 0.000 1.345 34 C CA 1.238 60.281 59.018 0.040 0.000 1.736 34 C CB -1.102 26.657 27.740 0.031 0.000 2.060 34 C HN 0.385 nan 8.230 nan 0.000 0.498 35 S N -0.503 115.058 115.700 -0.232 0.000 2.483 35 S HA 0.270 4.741 4.470 0.002 0.000 0.221 35 S C 0.177 174.272 174.600 -0.841 0.000 1.030 35 S CA 0.298 58.142 58.200 -0.594 0.000 0.925 35 S CB -0.052 62.621 63.200 -0.880 0.000 0.795 35 S HN 0.534 nan 8.310 nan 0.000 0.511 36 F N 1.415 121.270 119.950 -0.158 0.000 2.449 36 F HA 0.426 4.954 4.527 0.001 0.000 0.329 36 F C -2.330 173.443 175.800 -0.044 0.000 1.245 36 F CA -2.451 55.391 58.000 -0.264 0.000 1.193 36 F CB 0.855 39.487 39.000 -0.613 0.000 1.425 36 F HN -0.055 nan 8.300 nan 0.000 0.544 37 P HA -0.198 nan 4.420 nan 0.000 0.217 37 P C 1.881 179.290 177.300 0.182 0.000 1.148 37 P CA 1.964 65.141 63.100 0.127 0.000 0.828 37 P CB -0.122 31.613 31.700 0.057 0.000 0.783 38 T N -2.762 111.901 114.554 0.183 0.000 2.721 38 T HA -0.261 4.090 4.350 0.002 0.000 0.268 38 T C 1.737 176.621 174.700 0.306 0.000 1.038 38 T CA 2.370 64.598 62.100 0.212 0.000 1.145 38 T CB -2.111 66.895 68.868 0.230 0.000 0.858 38 T HN 0.270 nan 8.240 nan 0.000 0.459 39 T N 0.565 115.355 114.554 0.393 0.000 2.849 39 T HA -0.088 4.263 4.350 0.002 0.000 0.270 39 T C 1.821 176.897 174.700 0.625 0.000 1.066 39 T CA 1.132 63.532 62.100 0.501 0.000 1.130 39 T CB -0.533 68.555 68.868 0.367 0.000 0.864 39 T HN 0.472 nan 8.240 nan 0.000 0.481 40 K N 1.180 121.879 120.400 0.500 0.000 2.211 40 K HA -0.119 4.202 4.320 0.002 0.000 0.204 40 K C 2.756 179.491 176.600 0.224 0.000 1.047 40 K CA 1.742 58.227 56.287 0.329 0.000 0.935 40 K CB -0.673 31.907 32.500 0.133 0.000 0.728 40 K HN 0.743 nan 8.250 nan 0.000 0.452 41 T N -1.519 113.121 114.554 0.142 0.000 2.897 41 T HA -0.186 4.165 4.350 0.002 0.000 0.271 41 T C 1.597 176.195 174.700 -0.171 0.000 1.084 41 T CA 1.043 63.109 62.100 -0.057 0.000 1.123 41 T CB -0.431 68.332 68.868 -0.175 0.000 0.865 41 T HN 0.230 nan 8.240 nan 0.000 0.496 42 Y N 0.154 120.480 120.300 0.043 0.000 2.529 42 Y HA 0.395 4.945 4.550 0.001 0.000 0.290 42 Y C 0.406 175.992 175.900 -0.523 0.000 1.177 42 Y CA -0.565 57.407 58.100 -0.213 0.000 1.305 42 Y CB -0.127 38.158 38.460 -0.291 0.000 1.047 42 Y HN 0.251 nan 8.280 nan 0.000 0.522 43 F N 0.198 120.153 119.950 0.007 0.000 2.623 43 F HA 0.323 4.851 4.527 0.002 0.000 0.361 43 F C -1.913 173.840 175.800 -0.077 0.000 1.469 43 F CA -1.924 55.953 58.000 -0.205 0.000 1.126 43 F CB 0.824 39.427 39.000 -0.662 0.000 1.221 43 F HN -0.125 nan 8.300 nan 0.000 0.536 44 P HA -0.143 nan 4.420 nan 0.000 0.227 44 P C 1.006 178.425 177.300 0.199 0.000 1.161 44 P CA 1.421 64.609 63.100 0.148 0.000 0.788 44 P CB -0.056 31.706 31.700 0.102 0.000 0.822 45 H N -2.885 116.272 119.070 0.145 0.000 2.529 45 H HA 0.261 4.818 4.556 0.001 0.000 0.277 45 H C -0.108 175.385 175.328 0.275 0.000 1.004 45 H CA -0.787 55.358 56.048 0.161 0.000 1.167 45 H CB -0.770 29.075 29.762 0.138 0.000 1.445 45 H HN -0.033 nan 8.280 nan 0.000 0.554 46 F N 1.879 121.609 119.950 -0.366 0.000 2.403 46 F HA 0.253 4.781 4.527 0.002 0.000 0.326 46 F C 0.407 176.098 175.800 -0.181 0.000 1.081 46 F CA -1.156 56.664 58.000 -0.300 0.000 1.041 46 F CB 1.291 40.127 39.000 -0.274 0.000 1.234 46 F HN 0.035 nan 8.300 nan 0.000 0.503 47 D N 1.942 122.300 120.400 -0.070 0.000 2.313 47 D HA 0.299 4.940 4.640 0.002 0.000 0.239 47 D C -0.185 176.083 176.300 -0.054 0.000 1.142 47 D CA 0.139 54.098 54.000 -0.070 0.000 0.847 47 D CB 0.484 41.221 40.800 -0.105 0.000 1.082 47 D HN 0.466 nan 8.370 nan 0.000 0.480 48 L N 2.592 123.765 121.223 -0.084 0.000 3.069 48 L HA 0.169 4.510 4.340 0.002 0.000 0.271 48 L C 0.576 177.398 176.870 -0.081 0.000 1.201 48 L CA -0.373 54.371 54.840 -0.160 0.000 1.015 48 L CB 0.139 41.994 42.059 -0.339 0.000 1.371 48 L HN 0.325 nan 8.230 nan 0.000 0.574 49 S N -1.402 114.272 115.700 -0.044 0.000 2.573 49 S HA 0.021 4.491 4.470 0.002 0.000 0.277 49 S C 0.126 174.736 174.600 0.017 0.000 1.346 49 S CA -0.430 57.767 58.200 -0.005 0.000 1.034 49 S CB 0.363 63.554 63.200 -0.015 0.000 0.879 49 S HN 0.378 nan 8.310 nan 0.000 0.528 50 H N 0.996 120.070 119.070 0.007 0.000 3.125 50 H HA 0.352 4.909 4.556 0.001 0.000 0.310 50 H C 1.484 176.825 175.328 0.021 0.000 0.980 50 H CA 1.127 57.188 56.048 0.022 0.000 1.422 50 H CB -0.555 29.217 29.762 0.017 0.000 1.432 50 H HN 1.217 nan 8.280 nan 0.000 0.577 51 G N 3.111 111.598 108.800 -0.522 0.000 2.159 51 G HA2 -0.340 3.621 3.960 0.002 0.000 0.256 51 G HA3 -0.340 3.621 3.960 0.002 0.000 0.256 51 G C 0.503 175.269 174.900 -0.224 0.000 0.977 51 G CA 0.478 45.269 45.100 -0.513 0.000 0.652 51 G HN 1.106 nan 8.290 nan 0.000 0.531 52 S N 0.165 115.783 115.700 -0.135 0.000 2.642 52 S HA 0.392 4.863 4.470 0.002 0.000 0.308 52 S C 1.889 176.456 174.600 -0.056 0.000 1.255 52 S CA 0.802 58.954 58.200 -0.079 0.000 1.057 52 S CB 0.869 64.036 63.200 -0.055 0.000 0.785 52 S HN 1.775 nan 8.310 nan 0.000 0.500 53 A N 4.080 126.864 122.820 -0.060 0.000 1.929 53 A HA -0.058 4.263 4.320 0.002 0.000 0.216 53 A C 2.168 179.730 177.584 -0.036 0.000 1.176 53 A CA 1.482 53.493 52.037 -0.043 0.000 0.628 53 A CB -0.840 18.132 19.000 -0.047 0.000 0.816 53 A HN 0.989 nan 8.150 nan 0.000 0.444 54 Q N -0.066 119.682 119.800 -0.086 0.000 2.124 54 Q HA -0.138 4.203 4.340 0.002 0.000 0.202 54 Q C 1.843 177.847 176.000 0.006 0.000 0.977 54 Q CA 1.961 57.670 55.803 -0.155 0.000 0.850 54 Q CB -0.237 28.261 28.738 -0.400 0.000 0.901 54 Q HN 0.412 nan 8.270 nan 0.000 0.429 55 V N 1.428 121.399 119.914 0.094 0.000 2.295 55 V HA -0.281 3.840 4.120 0.002 0.000 0.246 55 V C 2.182 178.390 176.094 0.191 0.000 1.049 55 V CA 2.151 64.588 62.300 0.228 0.000 1.024 55 V CB -0.550 31.386 31.823 0.188 0.000 0.648 55 V HN 0.365 nan 8.190 nan 0.000 0.447 56 K N 0.649 121.111 120.400 0.102 0.000 2.097 56 K HA -0.133 4.188 4.320 0.002 0.000 0.206 56 K C 2.324 178.978 176.600 0.089 0.000 1.049 56 K CA 1.520 57.854 56.287 0.079 0.000 0.933 56 K CB -0.474 32.048 32.500 0.036 0.000 0.717 56 K HN 0.477 nan 8.250 nan 0.000 0.442 57 A N 1.288 124.163 122.820 0.092 0.000 1.902 57 A HA -0.226 4.095 4.320 0.002 0.000 0.217 57 A C 2.012 179.694 177.584 0.163 0.000 1.181 57 A CA 1.793 53.889 52.037 0.097 0.000 0.623 57 A CB -0.736 18.304 19.000 0.067 0.000 0.818 57 A HN 0.357 nan 8.150 nan 0.000 0.443 58 H N -0.596 118.572 119.070 0.162 0.000 2.326 58 H HA 0.026 4.582 4.556 0.001 0.000 0.301 58 H C 2.241 177.662 175.328 0.155 0.000 1.081 58 H CA 1.738 57.922 56.048 0.226 0.000 1.334 58 H CB -0.554 29.428 29.762 0.368 0.000 1.385 58 H HN 0.369 nan 8.280 nan 0.000 0.504 59 G N 0.154 109.069 108.800 0.191 0.000 2.503 59 G HA2 -0.324 3.637 3.960 0.002 0.000 0.221 59 G HA3 -0.324 3.637 3.960 0.002 0.000 0.221 59 G C 1.601 176.529 174.900 0.047 0.000 1.131 59 G CA 0.918 46.077 45.100 0.097 0.000 0.756 59 G HN 0.374 nan 8.290 nan 0.000 0.572 60 Q N 0.044 119.870 119.800 0.043 0.000 2.167 60 Q HA 0.015 4.356 4.340 0.002 0.000 0.202 60 Q C 2.576 178.590 176.000 0.024 0.000 0.970 60 Q CA 1.053 56.875 55.803 0.032 0.000 0.855 60 Q CB -0.116 28.641 28.738 0.033 0.000 0.911 60 Q HN 0.513 nan 8.270 nan 0.000 0.438 61 K N -0.438 119.949 120.400 -0.022 0.000 2.167 61 K HA -0.026 4.295 4.320 0.002 0.000 0.203 61 K C 2.138 178.723 176.600 -0.025 0.000 1.052 61 K CA 0.662 56.929 56.287 -0.033 0.000 0.956 61 K CB 0.180 32.637 32.500 -0.072 0.000 0.735 61 K HN -0.043 nan 8.250 nan 0.000 0.451 62 V N 1.517 121.393 119.914 -0.063 0.000 2.237 62 V HA -0.276 3.845 4.120 0.002 0.000 0.245 62 V C 2.354 178.507 176.094 0.099 0.000 1.046 62 V CA 2.143 64.448 62.300 0.007 0.000 1.007 62 V CB -0.807 31.015 31.823 -0.001 0.000 0.638 62 V HN 0.347 nan 8.190 nan 0.000 0.445 63 A N -0.012 122.886 122.820 0.130 0.000 1.948 63 A HA -0.303 4.018 4.320 0.002 0.000 0.220 63 A C 1.975 179.713 177.584 0.257 0.000 1.177 63 A CA 2.312 54.492 52.037 0.239 0.000 0.636 63 A CB -0.670 18.438 19.000 0.180 0.000 0.815 63 A HN 0.593 nan 8.150 nan 0.000 0.449 64 D N -0.241 120.254 120.400 0.158 0.000 2.123 64 D HA 0.027 4.668 4.640 0.002 0.000 0.200 64 D C 2.288 178.668 176.300 0.133 0.000 0.976 64 D CA 1.385 55.472 54.000 0.145 0.000 0.831 64 D CB -0.506 40.351 40.800 0.094 0.000 0.974 64 D HN 0.425 nan 8.370 nan 0.000 0.469 65 A N 0.998 123.884 122.820 0.109 0.000 1.908 65 A HA -0.139 4.182 4.320 0.002 0.000 0.218 65 A C 2.399 180.041 177.584 0.097 0.000 1.181 65 A CA 0.933 53.023 52.037 0.088 0.000 0.627 65 A CB -0.823 18.221 19.000 0.075 0.000 0.818 65 A HN 0.185 nan 8.150 nan 0.000 0.445 66 L N -0.569 120.738 121.223 0.139 0.000 2.017 66 L HA -0.193 4.148 4.340 0.002 0.000 0.208 66 L C 2.854 179.689 176.870 -0.058 0.000 1.073 66 L CA 1.933 56.849 54.840 0.127 0.000 0.745 66 L CB -1.029 41.205 42.059 0.292 0.000 0.894 66 L HN 0.420 nan 8.230 nan 0.000 0.432 67 T N -1.291 113.291 114.554 0.045 0.000 2.737 67 T HA -0.281 4.070 4.350 0.002 0.000 0.269 67 T C 1.853 176.540 174.700 -0.022 0.000 1.040 67 T CA 1.223 63.308 62.100 -0.025 0.000 1.142 67 T CB -0.237 68.794 68.868 0.273 0.000 0.861 67 T HN 0.335 nan 8.240 nan 0.000 0.456 68 Q N 0.374 120.214 119.800 0.067 0.000 2.096 68 Q HA -0.084 4.257 4.340 0.002 0.000 0.204 68 Q C 2.738 178.840 176.000 0.171 0.000 0.982 68 Q CA 1.670 57.545 55.803 0.120 0.000 0.850 68 Q CB -0.328 28.462 28.738 0.087 0.000 0.901 68 Q HN 0.627 nan 8.270 nan 0.000 0.422 69 A N -0.140 122.747 122.820 0.112 0.000 1.968 69 A HA -0.066 4.254 4.320 0.002 0.000 0.217 69 A C 2.239 179.908 177.584 0.142 0.000 1.169 69 A CA 0.836 52.974 52.037 0.167 0.000 0.638 69 A CB -0.349 18.757 19.000 0.176 0.000 0.812 69 A HN 0.214 nan 8.150 nan 0.000 0.446 70 V N -0.230 119.642 119.914 -0.070 0.000 2.490 70 V HA -0.218 3.903 4.120 0.002 0.000 0.250 70 V C 2.695 178.659 176.094 -0.215 0.000 1.061 70 V CA 1.823 63.909 62.300 -0.357 0.000 1.064 70 V CB -0.917 30.473 31.823 -0.722 0.000 0.670 70 V HN 0.578 nan 8.190 nan 0.000 0.461 71 A N -1.449 121.290 122.820 -0.134 0.000 2.251 71 A HA 0.059 4.380 4.320 0.002 0.000 0.209 71 A C 1.050 178.309 177.584 -0.542 0.000 1.187 71 A CA 0.404 52.285 52.037 -0.260 0.000 0.823 71 A CB -0.451 18.410 19.000 -0.232 0.000 0.846 71 A HN 0.727 nan 8.150 nan 0.000 0.486 72 H N -1.961 117.091 119.070 -0.031 0.000 2.750 72 H HA 0.325 4.882 4.556 0.002 0.000 0.239 72 H C 1.184 176.512 175.328 -0.001 0.000 1.210 72 H CA -0.327 55.714 56.048 -0.013 0.000 0.936 72 H CB -0.084 29.675 29.762 -0.005 0.000 2.074 72 H HN 0.274 nan 8.280 nan 0.000 0.622 73 M N 0.144 119.773 119.600 0.048 0.000 2.143 73 M HA -0.218 4.263 4.480 0.002 0.000 0.258 73 M C 1.004 177.330 176.300 0.044 0.000 1.071 73 M CA 1.725 57.057 55.300 0.054 0.000 1.088 73 M CB 0.033 32.623 32.600 -0.015 0.000 1.360 73 M HN 0.400 nan 8.290 nan 0.000 0.404 74 D N -0.380 120.035 120.400 0.025 0.000 2.224 74 D HA -0.074 4.566 4.640 0.002 0.000 0.205 74 D C 0.163 176.483 176.300 0.034 0.000 0.965 74 D CA 1.180 55.192 54.000 0.020 0.000 0.852 74 D CB -0.100 40.702 40.800 0.004 0.000 0.947 74 D HN 0.325 nan 8.370 nan 0.000 0.494 75 D N -0.407 120.030 120.400 0.062 0.000 2.472 75 D HA 0.165 4.806 4.640 0.002 0.000 0.248 75 D C 1.010 177.341 176.300 0.052 0.000 1.271 75 D CA -0.214 53.814 54.000 0.047 0.000 0.888 75 D CB 0.394 41.216 40.800 0.038 0.000 1.337 75 D HN -0.177 nan 8.370 nan 0.000 0.526 76 L N 2.427 123.674 121.223 0.039 0.000 2.027 76 L HA 0.046 4.386 4.340 0.002 0.000 0.206 76 L C -0.617 176.242 176.870 -0.018 0.000 1.074 76 L CA 1.047 55.899 54.840 0.020 0.000 0.745 76 L CB -1.057 41.007 42.059 0.009 0.000 0.898 76 L HN 0.338 nan 8.230 nan 0.000 0.433 77 P HA -0.147 nan 4.420 nan 0.000 0.217 77 P C 1.573 178.851 177.300 -0.037 0.000 1.148 77 P CA 1.419 64.499 63.100 -0.034 0.000 0.828 77 P CB -0.002 31.680 31.700 -0.030 0.000 0.783 78 T N -0.935 113.599 114.554 -0.034 0.000 2.698 78 T HA -0.039 4.312 4.350 0.002 0.000 0.260 78 T C 1.857 176.509 174.700 -0.080 0.000 1.044 78 T CA 1.454 63.526 62.100 -0.046 0.000 1.149 78 T CB -0.978 67.871 68.868 -0.033 0.000 0.864 78 T HN -0.031 nan 8.240 nan 0.000 0.419 79 A N 2.311 125.056 122.820 -0.126 0.000 1.896 79 A HA -0.165 4.156 4.320 0.002 0.000 0.220 79 A C 2.079 179.585 177.584 -0.130 0.000 1.206 79 A CA 1.937 53.835 52.037 -0.232 0.000 0.647 79 A CB -0.628 18.154 19.000 -0.363 0.000 0.828 79 A HN 0.457 nan 8.150 nan 0.000 0.455 80 M N 0.964 120.517 119.600 -0.078 0.000 2.563 80 M HA 0.007 4.488 4.480 0.002 0.000 0.231 80 M C 1.997 178.281 176.300 -0.026 0.000 1.136 80 M CA 1.082 56.356 55.300 -0.044 0.000 1.026 80 M CB -1.166 31.408 32.600 -0.042 0.000 1.597 80 M HN 0.711 nan 8.290 nan 0.000 0.495 81 S N 1.745 117.424 115.700 -0.034 0.000 2.359 81 S HA -0.188 4.283 4.470 0.002 0.000 0.223 81 S C 2.113 176.711 174.600 -0.003 0.000 1.039 81 S CA 1.520 59.706 58.200 -0.023 0.000 1.042 81 S CB -0.661 62.520 63.200 -0.031 0.000 0.915 81 S HN 0.503 nan 8.310 nan 0.000 0.439 82 A N 1.497 124.316 122.820 -0.001 0.000 2.032 82 A HA 0.068 4.389 4.320 0.002 0.000 0.221 82 A C 2.347 179.965 177.584 0.056 0.000 1.165 82 A CA 1.540 53.588 52.037 0.018 0.000 0.645 82 A CB -0.767 18.241 19.000 0.013 0.000 0.807 82 A HN 0.601 nan 8.150 nan 0.000 0.453 83 L N -0.339 120.928 121.223 0.073 0.000 2.162 83 L HA -0.097 4.244 4.340 0.002 0.000 0.205 83 L C 2.896 179.890 176.870 0.207 0.000 1.086 83 L CA 1.250 56.184 54.840 0.157 0.000 0.778 83 L CB -0.402 41.733 42.059 0.127 0.000 0.928 83 L HN 0.525 nan 8.230 nan 0.000 0.446 84 S N -0.576 115.180 115.700 0.094 0.000 2.382 84 S HA -0.191 4.280 4.470 0.002 0.000 0.228 84 S C 1.426 176.096 174.600 0.116 0.000 1.027 84 S CA 1.267 59.514 58.200 0.079 0.000 0.991 84 S CB -0.444 62.758 63.200 0.003 0.000 0.823 84 S HN 0.368 nan 8.310 nan 0.000 0.469 85 D N 1.693 122.148 120.400 0.090 0.000 2.104 85 D HA -0.056 4.585 4.640 0.002 0.000 0.194 85 D C 1.906 178.288 176.300 0.136 0.000 0.994 85 D CA 0.825 54.883 54.000 0.098 0.000 0.830 85 D CB -0.635 40.184 40.800 0.033 0.000 0.959 85 D HN 0.296 nan 8.370 nan 0.000 0.452 86 L N 0.536 121.825 121.223 0.110 0.000 1.989 86 L HA -0.195 4.146 4.340 0.002 0.000 0.211 86 L C 1.886 178.760 176.870 0.007 0.000 1.071 86 L CA 2.028 56.895 54.840 0.046 0.000 0.749 86 L CB -0.824 41.241 42.059 0.009 0.000 0.890 86 L HN 0.099 nan 8.230 nan 0.000 0.431 87 H N -1.544 117.586 119.070 0.099 0.000 2.535 87 H HA 0.245 4.802 4.556 0.001 0.000 0.273 87 H C 1.841 177.226 175.328 0.095 0.000 0.983 87 H CA 0.936 57.054 56.048 0.117 0.000 1.238 87 H CB 0.143 30.024 29.762 0.199 0.000 1.412 87 H HN 0.500 nan 8.280 nan 0.000 0.562 88 A N -0.874 122.058 122.820 0.188 0.000 1.970 88 A HA 0.030 4.351 4.320 0.002 0.000 0.204 88 A C 1.539 179.185 177.584 0.103 0.000 1.325 88 A CA 0.231 52.346 52.037 0.131 0.000 0.767 88 A CB -0.368 18.704 19.000 0.120 0.000 0.949 88 A HN 0.319 nan 8.150 nan 0.000 0.481 89 Y N 0.109 120.427 120.300 0.030 0.000 2.301 89 Y HA 0.112 4.663 4.550 0.002 0.000 0.295 89 Y C 2.410 178.317 175.900 0.011 0.000 1.119 89 Y CA 1.880 59.990 58.100 0.017 0.000 1.162 89 Y CB 0.186 38.652 38.460 0.011 0.000 1.046 89 Y HN 0.185 nan 8.280 nan 0.000 0.538 90 K N -0.257 120.217 120.400 0.124 0.000 2.056 90 K HA 0.012 4.333 4.320 0.002 0.000 0.205 90 K C 1.802 178.402 176.600 -0.000 0.000 1.035 90 K CA 1.059 57.379 56.287 0.054 0.000 0.955 90 K CB -0.280 32.249 32.500 0.049 0.000 0.769 90 K HN 0.217 nan 8.250 nan 0.000 0.447 91 L N 0.497 121.711 121.223 -0.015 0.000 2.131 91 L HA 0.058 4.399 4.340 0.002 0.000 0.206 91 L C 0.803 177.706 176.870 0.056 0.000 1.087 91 L CA 0.132 54.967 54.840 -0.008 0.000 0.767 91 L CB -0.256 41.756 42.059 -0.078 0.000 0.917 91 L HN 0.275 nan 8.230 nan 0.000 0.441 92 R N 1.353 121.882 120.500 0.049 0.000 2.877 92 R HA -0.152 4.189 4.340 0.002 0.000 0.275 92 R C -1.360 175.030 176.300 0.150 0.000 0.924 92 R CA 0.128 56.271 56.100 0.072 0.000 0.715 92 R CB -1.428 28.880 30.300 0.014 0.000 1.761 92 R HN 0.088 nan 8.270 nan 0.000 0.498 93 V N 4.175 124.149 119.914 0.099 0.000 2.439 93 V HA 0.149 4.270 4.120 0.002 0.000 0.282 93 V C 1.076 177.221 176.094 0.086 0.000 1.039 93 V CA -0.521 61.726 62.300 -0.088 0.000 0.913 93 V CB 1.535 33.194 31.823 -0.273 0.000 0.983 93 V HN 0.404 nan 8.190 nan 0.000 0.460 94 D N 6.263 126.731 120.400 0.114 0.000 2.458 94 D HA 0.081 4.721 4.640 0.002 0.000 0.243 94 D C -1.608 174.762 176.300 0.117 0.000 1.146 94 D CA -1.220 52.850 54.000 0.117 0.000 0.877 94 D CB 2.029 42.907 40.800 0.129 0.000 1.176 94 D HN 0.276 nan 8.370 nan 0.000 0.461 95 P HA -0.151 nan 4.420 nan 0.000 0.221 95 P C 1.401 178.705 177.300 0.006 0.000 1.141 95 P CA 0.488 63.640 63.100 0.086 0.000 0.794 95 P CB 0.339 32.017 31.700 -0.037 0.000 0.764 96 V N 0.033 119.883 119.914 -0.106 0.000 2.427 96 V HA -0.206 3.915 4.120 0.002 0.000 0.248 96 V C 2.021 177.676 176.094 -0.732 0.000 1.051 96 V CA 1.671 63.754 62.300 -0.363 0.000 1.048 96 V CB -1.075 30.572 31.823 -0.292 0.000 0.666 96 V HN 0.237 nan 8.190 nan 0.000 0.456 97 N N -0.221 118.209 118.700 -0.449 0.000 2.443 97 N HA -0.130 4.611 4.740 0.002 0.000 0.184 97 N C 1.646 176.891 175.510 -0.441 0.000 1.037 97 N CA 1.336 54.129 53.050 -0.429 0.000 0.896 97 N CB -0.242 38.080 38.487 -0.274 0.000 0.959 97 N HN 0.461 nan 8.380 nan 0.000 0.442 98 F N 1.622 121.375 119.950 -0.328 0.000 2.367 98 F HA 0.082 4.610 4.527 0.001 0.000 0.298 98 F C 2.296 177.951 175.800 -0.242 0.000 1.094 98 F CA 0.613 58.470 58.000 -0.239 0.000 1.409 98 F CB 0.118 38.995 39.000 -0.205 0.000 1.064 98 F HN -0.109 nan 8.300 nan 0.000 0.528 99 K N -0.365 119.921 120.400 -0.190 0.000 2.057 99 K HA -0.138 4.183 4.320 0.002 0.000 0.206 99 K C 1.888 178.403 176.600 -0.142 0.000 1.050 99 K CA 1.340 57.511 56.287 -0.193 0.000 0.935 99 K CB -0.406 31.911 32.500 -0.305 0.000 0.715 99 K HN 0.130 nan 8.250 nan 0.000 0.439 100 F N 1.217 120.953 119.950 -0.357 0.000 2.095 100 F HA -0.200 4.328 4.527 0.001 0.000 0.298 100 F C 2.241 177.904 175.800 -0.230 0.000 1.104 100 F CA 0.633 58.251 58.000 -0.637 0.000 1.232 100 F CB -1.122 37.288 39.000 -0.983 0.000 0.987 100 F HN -0.012 nan 8.300 nan 0.000 0.475 101 L N 0.182 121.385 121.223 -0.034 0.000 1.961 101 L HA -0.182 4.159 4.340 0.002 0.000 0.210 101 L C 2.447 179.254 176.870 -0.105 0.000 1.072 101 L CA 1.997 56.781 54.840 -0.094 0.000 0.749 101 L CB -1.441 40.502 42.059 -0.193 0.000 0.889 101 L HN 0.051 nan 8.230 nan 0.000 0.432 102 S N -1.127 114.514 115.700 -0.098 0.000 2.392 102 S HA -0.332 4.139 4.470 0.002 0.000 0.232 102 S C 1.893 176.515 174.600 0.036 0.000 1.041 102 S CA 1.610 59.739 58.200 -0.118 0.000 1.026 102 S CB -0.858 62.391 63.200 0.082 0.000 0.845 102 S HN 0.757 nan 8.310 nan 0.000 0.465 103 H N 0.953 120.054 119.070 0.051 0.000 2.253 103 H HA -0.099 4.458 4.556 0.002 0.000 0.296 103 H C 2.176 177.564 175.328 0.099 0.000 1.074 103 H CA 1.953 58.081 56.048 0.133 0.000 1.263 103 H CB -0.911 28.962 29.762 0.186 0.000 1.363 103 H HN 0.394 nan 8.280 nan 0.000 0.489 104 C N 0.294 119.578 119.300 -0.026 0.000 2.419 104 C HA -0.047 4.414 4.460 0.002 0.000 0.283 104 C C 2.812 177.702 174.990 -0.167 0.000 1.373 104 C CA 0.496 59.449 59.018 -0.109 0.000 1.781 104 C CB -1.245 26.517 27.740 0.038 0.000 1.886 104 C HN 0.547 nan 8.230 nan 0.000 0.520 105 L N 0.369 121.469 121.223 -0.205 0.000 2.093 105 L HA -0.044 4.297 4.340 0.002 0.000 0.208 105 L C 2.292 179.086 176.870 -0.127 0.000 1.085 105 L CA 1.667 56.349 54.840 -0.264 0.000 0.755 105 L CB -0.871 40.789 42.059 -0.666 0.000 0.904 105 L HN 0.313 nan 8.230 nan 0.000 0.435 106 L N -2.101 119.099 121.223 -0.038 0.000 2.072 106 L HA -0.169 4.172 4.340 0.002 0.000 0.205 106 L C 2.353 179.086 176.870 -0.229 0.000 1.079 106 L CA 0.659 55.548 54.840 0.082 0.000 0.752 106 L CB -0.376 41.822 42.059 0.232 0.000 0.906 106 L HN 0.047 nan 8.230 nan 0.000 0.436 107 V N -0.795 118.943 119.914 -0.294 0.000 2.407 107 V HA -0.273 3.848 4.120 0.002 0.000 0.248 107 V C 2.517 178.437 176.094 -0.290 0.000 1.055 107 V CA 2.162 64.270 62.300 -0.321 0.000 1.049 107 V CB -0.702 30.944 31.823 -0.295 0.000 0.662 107 V HN 0.464 nan 8.190 nan 0.000 0.455 108 T N 0.627 115.035 114.554 -0.244 0.000 2.674 108 T HA -0.143 4.207 4.350 0.002 0.000 0.265 108 T C 1.795 176.259 174.700 -0.393 0.000 1.039 108 T CA 1.605 63.548 62.100 -0.261 0.000 1.150 108 T CB -0.346 68.389 68.868 -0.223 0.000 0.864 108 T HN 0.332 nan 8.240 nan 0.000 0.427 109 L N 0.572 121.575 121.223 -0.368 0.000 2.450 109 L HA 0.002 4.343 4.340 0.002 0.000 0.224 109 L C 2.633 179.218 176.870 -0.475 0.000 1.149 109 L CA 0.633 55.248 54.840 -0.374 0.000 0.816 109 L CB -0.448 41.546 42.059 -0.109 0.000 0.932 109 L HN 0.231 nan 8.230 nan 0.000 0.449 110 A N -1.426 120.970 122.820 -0.708 0.000 1.956 110 A HA -0.086 4.235 4.320 0.002 0.000 0.212 110 A C 2.281 179.654 177.584 -0.350 0.000 1.188 110 A CA 0.727 52.254 52.037 -0.849 0.000 0.675 110 A CB -0.766 17.543 19.000 -1.153 0.000 0.845 110 A HN 0.455 nan 8.150 nan 0.000 0.455 111 C N -0.868 118.297 119.300 -0.225 0.000 2.422 111 C HA -0.060 4.401 4.460 0.002 0.000 0.279 111 C C 2.370 177.252 174.990 -0.180 0.000 1.305 111 C CA 1.004 59.938 59.018 -0.140 0.000 1.757 111 C CB -1.498 26.213 27.740 -0.049 0.000 1.962 111 C HN 0.631 nan 8.230 nan 0.000 0.499 112 H N -2.152 116.763 119.070 -0.258 0.000 2.553 112 H HA 0.056 4.613 4.556 0.001 0.000 0.276 112 H C 0.316 175.410 175.328 -0.391 0.000 0.979 112 H CA 0.900 56.780 56.048 -0.279 0.000 1.268 112 H CB 0.281 29.846 29.762 -0.328 0.000 1.450 112 H HN 0.570 nan 8.280 nan 0.000 0.527 113 H N -0.976 118.045 119.070 -0.082 0.000 2.779 113 H HA 0.164 4.721 4.556 0.001 0.000 0.230 113 H C -1.884 173.457 175.328 0.022 0.000 1.365 113 H CA -1.344 54.690 56.048 -0.023 0.000 1.086 113 H CB 0.790 30.551 29.762 -0.002 0.000 2.038 113 H HN 0.179 nan 8.280 nan 0.000 0.558 114 P HA -0.269 nan 4.420 nan 0.000 0.216 114 P C 1.698 179.083 177.300 0.141 0.000 1.154 114 P CA 2.016 65.171 63.100 0.093 0.000 0.865 114 P CB 0.314 32.029 31.700 0.025 0.000 0.789 115 A N -0.152 122.728 122.820 0.100 0.000 1.873 115 A HA -0.271 4.050 4.320 0.002 0.000 0.218 115 A C 2.111 179.770 177.584 0.126 0.000 1.193 115 A CA 2.171 54.266 52.037 0.096 0.000 0.629 115 A CB -1.397 17.645 19.000 0.071 0.000 0.826 115 A HN 0.146 nan 8.150 nan 0.000 0.447 116 E N -1.735 118.567 120.200 0.170 0.000 2.358 116 E HA 0.069 4.420 4.350 0.002 0.000 0.195 116 E C 0.299 177.006 176.600 0.179 0.000 1.010 116 E CA 0.046 56.539 56.400 0.156 0.000 0.856 116 E CB -0.115 29.677 29.700 0.154 0.000 0.795 116 E HN 0.539 nan 8.360 nan 0.000 0.504 117 F N 2.064 122.045 119.950 0.051 0.000 2.660 117 F HA 0.139 4.667 4.527 0.001 0.000 0.342 117 F C 0.207 176.039 175.800 0.053 0.000 1.195 117 F CA -0.518 57.504 58.000 0.036 0.000 1.300 117 F CB -0.544 38.459 39.000 0.005 0.000 1.616 117 F HN -0.219 nan 8.300 nan 0.000 0.592 118 T N 0.303 114.813 114.554 -0.074 0.000 2.849 118 T HA 0.301 4.652 4.350 0.002 0.000 0.284 118 T C -1.656 172.951 174.700 -0.155 0.000 1.004 118 T CA -1.729 60.329 62.100 -0.069 0.000 1.021 118 T CB 1.371 70.227 68.868 -0.019 0.000 1.013 118 T HN 0.062 nan 8.240 nan 0.000 0.527 119 P HA -0.081 nan 4.420 nan 0.000 0.215 119 P C 1.743 178.980 177.300 -0.105 0.000 1.157 119 P CA 1.645 64.692 63.100 -0.089 0.000 0.874 119 P CB -0.356 31.313 31.700 -0.051 0.000 0.790 120 A N -0.763 122.011 122.820 -0.077 0.000 1.948 120 A HA -0.185 4.136 4.320 0.002 0.000 0.220 120 A C 2.371 179.913 177.584 -0.070 0.000 1.177 120 A CA 1.941 53.940 52.037 -0.064 0.000 0.636 120 A CB -1.708 17.266 19.000 -0.043 0.000 0.815 120 A HN 0.087 nan 8.150 nan 0.000 0.449 121 V N -1.060 118.800 119.914 -0.090 0.000 2.488 121 V HA -0.211 3.910 4.120 0.002 0.000 0.246 121 V C 2.307 178.330 176.094 -0.119 0.000 1.046 121 V CA 1.985 64.234 62.300 -0.086 0.000 1.053 121 V CB -0.855 30.933 31.823 -0.058 0.000 0.679 121 V HN 0.852 nan 8.190 nan 0.000 0.458 122 H N 0.367 119.176 119.070 -0.435 0.000 2.290 122 H HA -0.209 4.348 4.556 0.001 0.000 0.298 122 H C 2.294 177.524 175.328 -0.163 0.000 1.087 122 H CA 1.572 57.319 56.048 -0.501 0.000 1.291 122 H CB 0.059 29.398 29.762 -0.705 0.000 1.369 122 H HN 0.408 nan 8.280 nan 0.000 0.492 123 A N 0.019 122.799 122.820 -0.066 0.000 1.917 123 A HA -0.219 4.102 4.320 0.002 0.000 0.219 123 A C 2.593 180.166 177.584 -0.017 0.000 1.182 123 A CA 2.087 54.081 52.037 -0.072 0.000 0.633 123 A CB -0.877 18.070 19.000 -0.089 0.000 0.819 123 A HN 0.496 nan 8.150 nan 0.000 0.448 124 S N -0.563 115.123 115.700 -0.023 0.000 2.357 124 S HA -0.004 4.467 4.470 0.002 0.000 0.221 124 S C 1.837 176.425 174.600 -0.021 0.000 1.031 124 S CA 1.149 59.334 58.200 -0.024 0.000 0.982 124 S CB -0.404 62.770 63.200 -0.043 0.000 0.853 124 S HN 0.508 nan 8.310 nan 0.000 0.458 125 L N 1.565 122.772 121.223 -0.025 0.000 2.079 125 L HA -0.185 4.156 4.340 0.002 0.000 0.210 125 L C 2.497 179.255 176.870 -0.186 0.000 1.081 125 L CA 1.429 56.191 54.840 -0.131 0.000 0.752 125 L CB -0.588 41.481 42.059 0.017 0.000 0.896 125 L HN 0.387 nan 8.230 nan 0.000 0.433 126 D N 0.508 120.948 120.400 0.065 0.000 2.084 126 D HA -0.203 4.438 4.640 0.002 0.000 0.194 126 D C 1.999 178.342 176.300 0.071 0.000 0.990 126 D CA 1.331 55.419 54.000 0.147 0.000 0.826 126 D CB 0.145 41.051 40.800 0.177 0.000 0.971 126 D HN 0.247 nan 8.370 nan 0.000 0.453 127 K N -0.294 120.130 120.400 0.039 0.000 2.147 127 K HA -0.160 4.161 4.320 0.002 0.000 0.205 127 K C 2.203 178.821 176.600 0.029 0.000 1.049 127 K CA 0.542 56.846 56.287 0.028 0.000 0.936 127 K CB -0.382 32.131 32.500 0.022 0.000 0.722 127 K HN 0.226 nan 8.250 nan 0.000 0.446 128 F N 1.433 121.296 119.950 -0.146 0.000 2.084 128 F HA -0.167 4.361 4.527 0.002 0.000 0.296 128 F C 1.863 177.601 175.800 -0.103 0.000 1.111 128 F CA 1.265 59.148 58.000 -0.196 0.000 1.224 128 F CB -0.405 38.393 39.000 -0.338 0.000 0.991 128 F HN -0.169 nan 8.300 nan 0.000 0.471 129 F N 0.122 119.951 119.950 -0.201 0.000 2.216 129 F HA -0.132 4.395 4.527 0.001 0.000 0.300 129 F C 3.021 178.692 175.800 -0.215 0.000 1.085 129 F CA 1.276 59.116 58.000 -0.267 0.000 1.326 129 F CB -1.739 37.251 39.000 -0.016 0.000 1.027 129 F HN 0.137 nan 8.300 nan 0.000 0.497 130 S N -0.028 115.695 115.700 0.039 0.000 2.371 130 S HA -0.071 4.400 4.470 0.002 0.000 0.224 130 S C 2.360 176.907 174.600 -0.090 0.000 1.029 130 S CA 0.968 59.165 58.200 -0.006 0.000 0.978 130 S CB -0.550 62.662 63.200 0.019 0.000 0.833 130 S HN 0.250 nan 8.310 nan 0.000 0.466 131 A N 0.889 123.640 122.820 -0.114 0.000 1.940 131 A HA -0.013 4.308 4.320 0.002 0.000 0.219 131 A C 2.317 179.793 177.584 -0.179 0.000 1.176 131 A CA 1.851 53.815 52.037 -0.122 0.000 0.631 131 A CB -1.002 17.952 19.000 -0.076 0.000 0.814 131 A HN 0.469 nan 8.150 nan 0.000 0.446 132 V N 0.188 119.933 119.914 -0.282 0.000 2.283 132 V HA -0.212 3.909 4.120 0.002 0.000 0.243 132 V C 2.797 178.743 176.094 -0.248 0.000 1.039 132 V CA 2.287 64.418 62.300 -0.282 0.000 1.016 132 V CB -0.883 30.706 31.823 -0.391 0.000 0.650 132 V HN 0.627 nan 8.190 nan 0.000 0.449 133 S N -0.016 115.545 115.700 -0.232 0.000 2.387 133 S HA -0.255 4.215 4.470 0.002 0.000 0.230 133 S C 1.975 176.303 174.600 -0.453 0.000 1.035 133 S CA 2.010 59.979 58.200 -0.385 0.000 1.014 133 S CB -0.693 62.381 63.200 -0.209 0.000 0.836 133 S HN 0.682 nan 8.310 nan 0.000 0.466 134 T N 2.320 116.710 114.554 -0.274 0.000 2.708 134 T HA -0.061 4.290 4.350 0.002 0.000 0.266 134 T C 1.974 176.544 174.700 -0.217 0.000 1.037 134 T CA 1.340 63.307 62.100 -0.222 0.000 1.146 134 T CB -0.546 68.237 68.868 -0.143 0.000 0.865 134 T HN 0.234 nan 8.240 nan 0.000 0.435 135 V N 1.601 121.397 119.914 -0.195 0.000 2.295 135 V HA -0.095 4.026 4.120 0.002 0.000 0.246 135 V C 2.432 178.414 176.094 -0.187 0.000 1.049 135 V CA 1.443 63.649 62.300 -0.156 0.000 1.024 135 V CB -0.637 31.114 31.823 -0.120 0.000 0.648 135 V HN 0.464 nan 8.190 nan 0.000 0.447 136 L N 0.591 121.643 121.223 -0.285 0.000 2.456 136 L HA -0.085 4.256 4.340 0.002 0.000 0.224 136 L C 2.225 178.881 176.870 -0.357 0.000 1.148 136 L CA 1.748 56.398 54.840 -0.315 0.000 0.825 136 L CB -0.725 41.065 42.059 -0.449 0.000 0.937 136 L HN 0.616 nan 8.230 nan 0.000 0.450 137 T N -5.218 109.086 114.554 -0.416 0.000 3.044 137 T HA 0.120 4.471 4.350 0.002 0.000 0.260 137 T C 0.914 175.523 174.700 -0.153 0.000 1.019 137 T CA 0.053 61.963 62.100 -0.317 0.000 0.921 137 T CB 0.117 68.729 68.868 -0.428 0.000 1.053 137 T HN 0.234 nan 8.240 nan 0.000 0.533 138 S N 0.000 115.624 115.700 -0.126 0.000 2.498 138 S HA 0.000 4.471 4.470 0.002 0.000 0.327 138 S CA 0.000 58.156 58.200 -0.073 0.000 1.107 138 S CB 0.000 63.155 63.200 -0.075 0.000 0.593 138 S HN 0.000 nan 8.310 nan 0.000 0.517