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 1ds8_1_H DATA FIRST_RESID 11 DATA SEQUENCE DLASLAIYSF WIFLAGLIYY LQTENMREGY PLENEDGTPA ANQGPFPLPK DATA SEQUENCE PKTFILPHGR GTLTVPGPES EDRPIALART AVSEGFPHAP TGDPMKDGVG DATA SEQUENCE PASWVARRDL PELDGHGHNK IKPMKAAAGF HVSAGKNPIG LPVRGCDLEI DATA SEQUENCE AGKVVDIWVD IPEQMARFLE VELKDGSTRL LPMQMVKVQS NRVHVNALSS DATA SEQUENCE DLFAGIPTIK SPTEVTLLEE DKICGYVAGG LMYAAPKRKS VVAAML 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.311 176.300 0.018 0.000 2.045 11 D CA 0.000 54.006 54.000 0.010 0.000 0.868 11 D CB 0.000 40.808 40.800 0.014 0.000 0.688 12 L N 2.854 124.088 121.223 0.017 0.000 2.017 12 L HA -0.072 4.268 4.340 0.000 0.000 0.208 12 L C 2.207 179.096 176.870 0.032 0.000 1.073 12 L CA 1.935 56.788 54.840 0.022 0.000 0.745 12 L CB -0.242 41.825 42.059 0.013 0.000 0.894 12 L HN 0.627 nan 8.230 nan 0.000 0.432 13 A N -1.035 121.802 122.820 0.027 0.000 1.908 13 A HA -0.229 4.091 4.320 0.000 0.000 0.218 13 A C 2.384 180.005 177.584 0.062 0.000 1.181 13 A CA 2.187 54.243 52.037 0.032 0.000 0.627 13 A CB -0.711 18.303 19.000 0.024 0.000 0.818 13 A HN 0.493 nan 8.150 nan 0.000 0.445 14 S N -0.687 115.053 115.700 0.066 0.000 2.368 14 S HA -0.130 4.340 4.470 0.000 0.000 0.225 14 S C 1.855 176.539 174.600 0.140 0.000 1.030 14 S CA 1.424 59.681 58.200 0.097 0.000 0.999 14 S CB -0.394 62.842 63.200 0.060 0.000 0.844 14 S HN 0.513 nan 8.310 nan 0.000 0.459 15 L N 1.857 123.144 121.223 0.106 0.000 2.093 15 L HA 0.073 4.413 4.340 0.000 0.000 0.208 15 L C 2.279 179.265 176.870 0.194 0.000 1.085 15 L CA 1.701 56.628 54.840 0.145 0.000 0.755 15 L CB -1.028 41.082 42.059 0.085 0.000 0.904 15 L HN 0.223 nan 8.230 nan 0.000 0.435 16 A N -0.319 122.577 122.820 0.127 0.000 1.858 16 A HA -0.232 4.088 4.320 0.000 0.000 0.216 16 A C 2.284 179.951 177.584 0.138 0.000 1.190 16 A CA 2.111 54.209 52.037 0.101 0.000 0.617 16 A CB -0.987 18.038 19.000 0.042 0.000 0.827 16 A HN 0.457 nan 8.150 nan 0.000 0.443 17 I N -1.851 118.809 120.570 0.150 0.000 2.315 17 I HA -0.182 3.988 4.170 0.000 0.000 0.248 17 I C 2.196 178.511 176.117 0.331 0.000 1.117 17 I CA 1.414 62.819 61.300 0.175 0.000 1.404 17 I CB -0.475 37.639 38.000 0.190 0.000 1.071 17 I HN 0.499 nan 8.210 nan 0.000 0.419 18 Y N 0.586 121.029 120.300 0.239 0.000 2.145 18 Y HA -0.240 4.310 4.550 0.000 0.000 0.286 18 Y C 2.595 178.641 175.900 0.243 0.000 1.145 18 Y CA 2.037 60.300 58.100 0.271 0.000 1.148 18 Y CB -0.578 37.981 38.460 0.165 0.000 0.981 18 Y HN 0.164 nan 8.280 nan 0.000 0.507 19 S N 0.424 116.240 115.700 0.193 0.000 2.368 19 S HA -0.193 4.277 4.470 0.000 0.000 0.225 19 S C 1.757 176.390 174.600 0.056 0.000 1.030 19 S CA 1.280 59.526 58.200 0.076 0.000 0.999 19 S CB -0.935 62.345 63.200 0.133 0.000 0.844 19 S HN 0.599 nan 8.310 nan 0.000 0.459 20 F N 1.281 121.210 119.950 -0.035 0.000 2.091 20 F HA -0.187 4.340 4.527 0.000 0.000 0.299 20 F C 1.815 177.592 175.800 -0.038 0.000 1.103 20 F CA 1.425 59.375 58.000 -0.084 0.000 1.228 20 F CB -0.651 38.181 39.000 -0.280 0.000 0.984 20 F HN 0.236 nan 8.300 nan 0.000 0.477 21 W N 0.301 121.563 121.300 -0.065 0.000 2.342 21 W HA -0.236 4.424 4.660 0.000 0.000 0.297 21 W C 2.316 178.682 176.519 -0.255 0.000 1.213 21 W CA 0.569 57.809 57.345 -0.176 0.000 1.251 21 W CB -0.395 29.034 29.460 -0.051 0.000 1.136 21 W HN 0.012 nan 8.180 nan 0.000 0.526 22 I N -0.416 120.128 120.570 -0.043 0.000 2.113 22 I HA -0.312 3.858 4.170 0.000 0.000 0.238 22 I C 2.261 178.327 176.117 -0.086 0.000 1.070 22 I CA 1.529 62.771 61.300 -0.096 0.000 1.332 22 I CB -2.000 35.917 38.000 -0.139 0.000 1.044 22 I HN 0.020 nan 8.210 nan 0.000 0.402 23 F N 1.810 121.621 119.950 -0.232 0.000 2.091 23 F HA -0.287 4.240 4.527 0.000 0.000 0.299 23 F C 2.395 178.022 175.800 -0.288 0.000 1.103 23 F CA 1.694 59.546 58.000 -0.247 0.000 1.228 23 F CB -0.608 38.223 39.000 -0.282 0.000 0.984 23 F HN 0.014 nan 8.300 nan 0.000 0.477 24 L N 0.856 121.694 121.223 -0.642 0.000 2.042 24 L HA -0.069 4.271 4.340 0.000 0.000 0.210 24 L C 2.465 179.152 176.870 -0.305 0.000 1.076 24 L CA 2.088 56.559 54.840 -0.615 0.000 0.749 24 L CB -1.436 40.288 42.059 -0.559 0.000 0.893 24 L HN 0.228 nan 8.230 nan 0.000 0.432 25 A N -0.842 121.885 122.820 -0.156 0.000 1.930 25 A HA -0.026 4.294 4.320 0.000 0.000 0.217 25 A C 2.322 179.879 177.584 -0.045 0.000 1.175 25 A CA 1.392 53.403 52.037 -0.043 0.000 0.627 25 A CB -1.429 17.560 19.000 -0.017 0.000 0.815 25 A HN 0.511 nan 8.150 nan 0.000 0.443 26 G N -0.356 108.360 108.800 -0.140 0.000 2.408 26 G HA2 -0.066 3.894 3.960 0.000 0.000 0.217 26 G HA3 -0.066 3.894 3.960 0.000 0.000 0.217 26 G C 1.472 176.332 174.900 -0.066 0.000 1.150 26 G CA 1.114 46.163 45.100 -0.085 0.000 0.776 26 G HN 0.466 nan 8.290 nan 0.000 0.542 27 L N 0.837 121.864 121.223 -0.327 0.000 2.027 27 L HA 0.128 4.468 4.340 0.000 0.000 0.206 27 L C 2.659 179.508 176.870 -0.034 0.000 1.074 27 L CA 1.320 56.002 54.840 -0.262 0.000 0.745 27 L CB -0.414 41.284 42.059 -0.601 0.000 0.898 27 L HN 0.237 nan 8.230 nan 0.000 0.433 28 I N -1.440 119.091 120.570 -0.065 0.000 2.208 28 I HA -0.347 3.823 4.170 0.000 0.000 0.245 28 I C 2.412 178.512 176.117 -0.029 0.000 1.097 28 I CA 1.684 62.963 61.300 -0.035 0.000 1.363 28 I CB -0.532 37.475 38.000 0.012 0.000 1.051 28 I HN 0.370 nan 8.210 nan 0.000 0.413 29 Y N 1.037 121.332 120.300 -0.008 0.000 2.145 29 Y HA -0.378 4.172 4.550 0.000 0.000 0.286 29 Y C 2.660 178.543 175.900 -0.029 0.000 1.145 29 Y CA 1.935 60.086 58.100 0.085 0.000 1.148 29 Y CB -0.765 37.796 38.460 0.168 0.000 0.981 29 Y HN 0.228 nan 8.280 nan 0.000 0.507 30 Y N 0.273 120.553 120.300 -0.033 0.000 2.097 30 Y HA -0.278 4.272 4.550 0.000 0.000 0.282 30 Y C 2.089 177.864 175.900 -0.209 0.000 1.152 30 Y CA 2.071 60.097 58.100 -0.122 0.000 1.136 30 Y CB -0.830 37.602 38.460 -0.047 0.000 0.975 30 Y HN 0.178 nan 8.280 nan 0.000 0.498 31 L N -0.007 120.964 121.223 -0.419 0.000 2.012 31 L HA -0.269 4.071 4.340 0.000 0.000 0.210 31 L C 2.652 179.214 176.870 -0.513 0.000 1.073 31 L CA 1.892 56.430 54.840 -0.503 0.000 0.748 31 L CB -0.810 41.108 42.059 -0.235 0.000 0.891 31 L HN 0.271 nan 8.230 nan 0.000 0.431 32 Q N 0.319 119.786 119.800 -0.556 0.000 2.030 32 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 32 Q C 2.224 177.829 176.000 -0.657 0.000 0.986 32 Q CA 2.912 58.293 55.803 -0.703 0.000 0.843 32 Q CB -0.598 27.372 28.738 -1.280 0.000 0.904 32 Q HN 0.610 nan 8.270 nan 0.000 0.420 33 T N -2.042 112.109 114.554 -0.671 0.000 2.788 33 T HA -0.157 4.193 4.350 0.000 0.000 0.268 33 T C 1.681 176.127 174.700 -0.425 0.000 1.044 33 T CA 1.425 63.216 62.100 -0.515 0.000 1.139 33 T CB -0.416 68.165 68.868 -0.479 0.000 0.867 33 T HN 0.257 nan 8.240 nan 0.000 0.454 34 E N 1.951 121.862 120.200 -0.483 0.000 2.204 34 E HA -0.038 4.312 4.350 0.000 0.000 0.195 34 E C 1.637 178.060 176.600 -0.295 0.000 0.990 34 E CA 0.747 56.899 56.400 -0.414 0.000 0.821 34 E CB -0.542 28.768 29.700 -0.651 0.000 0.750 34 E HN 0.575 nan 8.360 nan 0.000 0.477 35 N N -0.339 118.169 118.700 -0.319 0.000 2.322 35 N HA 0.063 4.803 4.740 0.000 0.000 0.216 35 N C 0.124 175.505 175.510 -0.215 0.000 1.144 35 N CA 0.156 53.072 53.050 -0.223 0.000 0.830 35 N CB 0.226 38.586 38.487 -0.212 0.000 1.034 35 N HN 0.272 nan 8.380 nan 0.000 0.484 36 M N -0.634 118.791 119.600 -0.292 0.000 2.496 36 M HA 0.208 4.688 4.480 0.000 0.000 0.330 36 M C 0.945 177.162 176.300 -0.138 0.000 1.133 36 M CA -0.116 54.953 55.300 -0.384 0.000 0.964 36 M CB 0.653 32.809 32.600 -0.741 0.000 1.401 36 M HN -0.234 nan 8.290 nan 0.000 0.520 37 R N 1.173 121.631 120.500 -0.070 0.000 2.316 37 R HA 0.103 4.443 4.340 0.000 0.000 0.202 37 R C -0.228 176.105 176.300 0.054 0.000 1.029 37 R CA 0.839 56.937 56.100 -0.003 0.000 1.018 37 R CB 0.115 30.427 30.300 0.020 0.000 0.888 37 R HN 0.299 nan 8.270 nan 0.000 0.471 38 E N -2.108 118.144 120.200 0.087 0.000 2.366 38 E HA 0.367 4.717 4.350 0.000 0.000 0.278 38 E C 0.045 176.749 176.600 0.172 0.000 0.923 38 E CA -0.128 56.333 56.400 0.103 0.000 0.761 38 E CB 1.889 31.627 29.700 0.062 0.000 1.231 38 E HN 0.070 nan 8.360 nan 0.000 0.443 39 G N 1.223 110.080 108.800 0.094 0.000 2.225 39 G HA2 -0.288 3.672 3.960 0.000 0.000 0.254 39 G HA3 -0.288 3.672 3.960 0.000 0.000 0.254 39 G C -0.401 174.438 174.900 -0.102 0.000 0.988 39 G CA 0.387 45.484 45.100 -0.005 0.000 0.625 39 G HN 0.383 nan 8.290 nan 0.000 0.527 40 Y N 0.816 121.105 120.300 -0.018 0.000 2.528 40 Y HA 0.618 5.168 4.550 0.000 0.000 0.335 40 Y C -1.775 174.120 175.900 -0.009 0.000 1.093 40 Y CA -2.371 55.721 58.100 -0.013 0.000 1.134 40 Y CB 1.035 39.486 38.460 -0.014 0.000 1.253 40 Y HN -0.036 nan 8.280 nan 0.000 0.478 41 P HA 0.151 nan 4.420 nan 0.000 0.272 41 P C -0.737 176.542 177.300 -0.035 0.000 1.230 41 P CA -0.328 62.847 63.100 0.125 0.000 0.788 41 P CB 0.542 32.291 31.700 0.081 0.000 0.949 42 L N 1.306 122.477 121.223 -0.088 0.000 2.467 42 L HA 0.184 4.524 4.340 0.000 0.000 0.270 42 L C 0.972 177.790 176.870 -0.086 0.000 1.205 42 L CA 0.313 55.044 54.840 -0.181 0.000 0.828 42 L CB -0.026 41.939 42.059 -0.158 0.000 1.101 42 L HN 0.416 nan 8.230 nan 0.000 0.479 43 E N 1.049 121.194 120.200 -0.093 0.000 2.320 43 E HA 0.372 4.722 4.350 0.000 0.000 0.264 43 E C -1.074 175.500 176.600 -0.043 0.000 0.923 43 E CA -1.023 55.345 56.400 -0.055 0.000 0.796 43 E CB 1.488 31.155 29.700 -0.055 0.000 1.262 43 E HN 0.482 nan 8.360 nan 0.000 0.428 44 N N 1.094 119.782 118.700 -0.020 0.000 2.463 44 N HA 0.031 4.771 4.740 0.000 0.000 0.270 44 N C 0.467 175.977 175.510 0.000 0.000 1.205 44 N CA -0.009 53.038 53.050 -0.004 0.000 0.974 44 N CB 0.723 39.216 38.487 0.009 0.000 1.197 44 N HN 0.510 nan 8.380 nan 0.000 0.504 45 E N 0.062 120.278 120.200 0.027 0.000 2.396 45 E HA -0.193 4.157 4.350 0.000 0.000 0.200 45 E C 0.399 177.051 176.600 0.085 0.000 1.023 45 E CA 0.848 57.280 56.400 0.052 0.000 0.857 45 E CB -0.009 29.789 29.700 0.164 0.000 0.775 45 E HN 0.545 nan 8.360 nan 0.000 0.525 46 D N -0.824 119.610 120.400 0.057 0.000 2.339 46 D HA 0.004 4.644 4.640 0.000 0.000 0.217 46 D C 1.396 177.708 176.300 0.021 0.000 1.050 46 D CA 0.829 54.857 54.000 0.048 0.000 0.856 46 D CB 0.566 41.386 40.800 0.034 0.000 0.922 46 D HN 0.209 nan 8.370 nan 0.000 0.518 47 G N 0.464 109.267 108.800 0.004 0.000 2.238 47 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 47 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 47 G C 0.552 175.447 174.900 -0.009 0.000 0.996 47 G CA 0.290 45.384 45.100 -0.009 0.000 0.632 47 G HN 0.728 nan 8.290 nan 0.000 0.503 48 T N 0.254 114.806 114.554 -0.002 0.000 2.899 48 T HA 0.562 4.912 4.350 0.000 0.000 0.295 48 T C -2.471 172.226 174.700 -0.004 0.000 1.033 48 T CA -1.248 60.851 62.100 -0.001 0.000 1.084 48 T CB 1.704 70.574 68.868 0.004 0.000 0.979 48 T HN 0.082 nan 8.240 nan 0.000 0.532 49 P HA 0.285 nan 4.420 nan 0.000 0.263 49 P C -0.382 176.919 177.300 0.002 0.000 1.195 49 P CA -0.054 63.047 63.100 0.001 0.000 0.762 49 P CB 0.064 31.769 31.700 0.008 0.000 0.799 50 A N 4.025 126.844 122.820 -0.002 0.000 2.407 50 A HA 0.431 4.751 4.320 0.000 0.000 0.248 50 A C 1.612 179.203 177.584 0.011 0.000 1.082 50 A CA 0.379 52.417 52.037 0.001 0.000 0.785 50 A CB -0.016 18.979 19.000 -0.008 0.000 1.020 50 A HN 0.572 nan 8.150 nan 0.000 0.489 51 A N 1.906 124.733 122.820 0.012 0.000 1.855 51 A HA -0.076 4.244 4.320 0.000 0.000 0.215 51 A C 1.333 178.928 177.584 0.019 0.000 1.191 51 A CA 1.425 53.471 52.037 0.014 0.000 0.613 51 A CB -0.452 18.555 19.000 0.012 0.000 0.829 51 A HN 0.800 nan 8.150 nan 0.000 0.442 52 N N 0.712 119.423 118.700 0.019 0.000 2.401 52 N HA 0.103 4.843 4.740 0.000 0.000 0.255 52 N C -0.031 175.505 175.510 0.042 0.000 1.110 52 N CA -0.040 53.025 53.050 0.026 0.000 0.949 52 N CB 0.902 39.402 38.487 0.022 0.000 1.110 52 N HN 0.266 nan 8.380 nan 0.000 0.490 53 Q N 2.197 122.032 119.800 0.058 0.000 2.282 53 Q HA 0.229 4.569 4.340 0.000 0.000 0.206 53 Q C 0.678 176.758 176.000 0.135 0.000 0.878 53 Q CA -0.085 55.779 55.803 0.102 0.000 0.944 53 Q CB 0.212 29.011 28.738 0.101 0.000 1.100 53 Q HN 0.893 nan 8.270 nan 0.000 0.509 54 G N 1.948 110.801 108.800 0.088 0.000 2.756 54 G HA2 -0.191 3.769 3.960 0.000 0.000 0.678 54 G HA3 -0.191 3.769 3.960 0.000 0.000 0.678 54 G C -1.893 173.016 174.900 0.015 0.000 1.349 54 G CA -0.204 44.945 45.100 0.082 0.000 0.847 54 G HN 0.109 nan 8.290 nan 0.000 0.548 55 P HA 0.164 nan 4.420 nan 0.000 0.219 55 P C 0.681 177.852 177.300 -0.214 0.000 1.154 55 P CA 0.689 63.657 63.100 -0.220 0.000 0.826 55 P CB 0.114 31.567 31.700 -0.411 0.000 0.795 56 F N 3.683 123.643 119.950 0.016 0.000 2.506 56 F HA 0.243 4.770 4.527 0.000 0.000 0.371 56 F C -1.376 174.365 175.800 -0.099 0.000 1.078 56 F CA -2.291 55.668 58.000 -0.069 0.000 1.195 56 F CB -0.531 38.342 39.000 -0.211 0.000 1.099 56 F HN 0.021 nan 8.300 nan 0.000 0.548 57 P HA 0.215 nan 4.420 nan 0.000 0.279 57 P C -0.495 176.780 177.300 -0.043 0.000 1.252 57 P CA -0.497 62.622 63.100 0.033 0.000 0.811 57 P CB 1.303 33.044 31.700 0.070 0.000 1.035 58 L N 2.932 124.131 121.223 -0.040 0.000 2.485 58 L HA 0.163 4.503 4.340 0.000 0.000 0.275 58 L C -1.270 175.560 176.870 -0.066 0.000 1.207 58 L CA -1.401 53.393 54.840 -0.077 0.000 0.855 58 L CB -0.289 41.754 42.059 -0.027 0.000 1.114 58 L HN 0.347 nan 8.230 nan 0.000 0.485 59 P HA 0.142 nan 4.420 nan 0.000 0.276 59 P C -1.329 175.947 177.300 -0.039 0.000 1.252 59 P CA -0.764 62.293 63.100 -0.072 0.000 0.802 59 P CB 0.712 32.345 31.700 -0.111 0.000 1.035 60 K N 0.978 121.366 120.400 -0.020 0.000 2.202 60 K HA 0.391 4.711 4.320 0.000 0.000 0.264 60 K C -2.345 174.237 176.600 -0.030 0.000 1.010 60 K CA -1.677 54.601 56.287 -0.016 0.000 0.940 60 K CB -0.944 31.552 32.500 -0.005 0.000 0.983 60 K HN 0.216 nan 8.250 nan 0.000 0.475 61 P HA -0.101 nan 4.420 nan 0.000 0.266 61 P C -1.314 175.944 177.300 -0.071 0.000 1.193 61 P CA 0.212 63.287 63.100 -0.041 0.000 0.770 61 P CB 0.385 32.069 31.700 -0.026 0.000 0.836 62 K N -0.178 120.154 120.400 -0.113 0.000 2.426 62 K HA 0.724 5.044 4.320 0.000 0.000 0.251 62 K C -1.345 175.106 176.600 -0.249 0.000 0.941 62 K CA -0.759 55.405 56.287 -0.204 0.000 0.808 62 K CB 1.508 33.834 32.500 -0.290 0.000 1.265 62 K HN 0.141 nan 8.250 nan 0.000 0.432 63 T N 2.544 116.935 114.554 -0.273 0.000 2.809 63 T HA 0.419 4.769 4.350 0.000 0.000 0.284 63 T C -1.132 173.427 174.700 -0.236 0.000 0.992 63 T CA -0.517 61.468 62.100 -0.191 0.000 0.957 63 T CB 0.111 68.934 68.868 -0.074 0.000 0.942 63 T HN 0.346 nan 8.240 nan 0.000 0.439 64 F N 2.652 122.605 119.950 0.004 0.000 2.404 64 F HA 0.483 5.010 4.527 0.000 0.000 0.345 64 F C 0.663 176.465 175.800 0.003 0.000 1.110 64 F CA -1.171 56.831 58.000 0.004 0.000 1.130 64 F CB 0.603 39.605 39.000 0.005 0.000 1.129 64 F HN 0.379 nan 8.300 nan 0.000 0.500 65 I N 5.384 126.061 120.570 0.179 0.000 2.297 65 I HA 0.196 4.366 4.170 0.000 0.000 0.291 65 I C -0.443 175.729 176.117 0.092 0.000 1.033 65 I CA -0.307 61.052 61.300 0.098 0.000 1.253 65 I CB 0.450 38.481 38.000 0.052 0.000 1.396 65 I HN 0.333 nan 8.210 nan 0.000 0.476 66 L N 8.124 129.392 121.223 0.076 0.000 2.371 66 L HA 0.405 4.745 4.340 0.000 0.000 0.272 66 L C -2.086 174.799 176.870 0.026 0.000 1.124 66 L CA -1.760 53.111 54.840 0.053 0.000 0.816 66 L CB 0.167 42.258 42.059 0.053 0.000 1.129 66 L HN 0.288 nan 8.230 nan 0.000 0.448 67 P HA 0.142 nan 4.420 nan 0.000 0.274 67 P C -0.928 176.388 177.300 0.025 0.000 1.246 67 P CA -0.321 62.752 63.100 -0.045 0.000 0.795 67 P CB 0.194 31.891 31.700 -0.004 0.000 1.006 68 H N 0.243 119.316 119.070 0.004 0.000 2.496 68 H HA -0.085 4.471 4.556 0.000 0.000 0.323 68 H C 1.151 176.485 175.328 0.010 0.000 1.054 68 H CA 0.937 56.988 56.048 0.005 0.000 1.095 68 H CB -2.251 27.510 29.762 -0.001 0.000 1.595 68 H HN 0.861 nan 8.280 nan 0.000 0.388 69 G N 0.916 109.755 108.800 0.064 0.000 2.390 69 G HA2 -0.401 3.559 3.960 0.000 0.000 0.299 69 G HA3 -0.401 3.559 3.960 0.000 0.000 0.299 69 G C 0.971 175.905 174.900 0.056 0.000 1.002 69 G CA 0.572 45.704 45.100 0.053 0.000 0.979 69 G HN 0.717 nan 8.290 nan 0.000 0.513 70 R N -0.281 120.253 120.500 0.056 0.000 2.468 70 R HA 0.394 4.734 4.340 0.000 0.000 0.280 70 R C 1.731 178.057 176.300 0.044 0.000 0.963 70 R CA 0.441 56.572 56.100 0.052 0.000 1.083 70 R CB 0.288 30.623 30.300 0.059 0.000 1.200 70 R HN 1.269 nan 8.270 nan 0.000 0.541 71 G N 1.407 110.231 108.800 0.040 0.000 2.509 71 G HA2 -0.361 3.599 3.960 0.000 0.000 0.259 71 G HA3 -0.361 3.599 3.960 0.000 0.000 0.259 71 G C 0.003 174.931 174.900 0.048 0.000 1.169 71 G CA 0.179 45.302 45.100 0.039 0.000 0.953 71 G HN 0.389 nan 8.290 nan 0.000 0.563 72 T N -2.364 112.223 114.554 0.055 0.000 2.838 72 T HA 0.716 5.066 4.350 0.000 0.000 0.292 72 T C -0.898 173.858 174.700 0.093 0.000 1.113 72 T CA -0.116 62.030 62.100 0.076 0.000 1.008 72 T CB 2.217 71.120 68.868 0.058 0.000 1.259 72 T HN 1.884 nan 8.240 nan 0.000 0.520 73 L N 1.316 122.625 121.223 0.143 0.000 2.439 73 L HA 0.613 4.953 4.340 0.000 0.000 0.270 73 L C -1.408 175.565 176.870 0.171 0.000 0.972 73 L CA -0.265 54.675 54.840 0.166 0.000 0.836 73 L CB 1.826 44.012 42.059 0.211 0.000 1.255 73 L HN 1.024 nan 8.230 nan 0.000 0.404 74 T N 4.806 119.421 114.554 0.102 0.000 2.786 74 T HA 0.646 4.997 4.350 0.000 0.000 0.283 74 T C -0.434 174.303 174.700 0.061 0.000 0.992 74 T CA -0.392 61.740 62.100 0.053 0.000 0.954 74 T CB 1.663 70.544 68.868 0.022 0.000 0.934 74 T HN 0.506 nan 8.240 nan 0.000 0.440 75 V N 2.078 122.021 119.914 0.047 0.000 2.841 75 V HA 0.739 4.859 4.120 0.000 0.000 0.310 75 V C -3.149 172.950 176.094 0.008 0.000 1.090 75 V CA -3.218 59.113 62.300 0.052 0.000 0.930 75 V CB 1.809 33.697 31.823 0.108 0.000 1.014 75 V HN 0.470 nan 8.190 nan 0.000 0.425 76 P HA 0.579 nan 4.420 nan 0.000 0.272 76 P C 0.136 177.453 177.300 0.029 0.000 1.223 76 P CA 0.502 63.618 63.100 0.026 0.000 0.784 76 P CB 0.979 32.690 31.700 0.019 0.000 0.923 77 G N 0.862 109.685 108.800 0.038 0.000 2.649 77 G HA2 0.562 4.522 3.960 0.000 0.000 0.290 77 G HA3 0.562 4.522 3.960 0.000 0.000 0.290 77 G C -3.056 171.863 174.900 0.032 0.000 1.426 77 G CA -1.133 43.987 45.100 0.033 0.000 0.794 77 G HN 0.229 nan 8.290 nan 0.000 0.483 78 P HA 0.257 nan 4.420 nan 0.000 0.264 78 P C -0.236 177.075 177.300 0.019 0.000 1.193 78 P CA -0.073 63.040 63.100 0.021 0.000 0.763 78 P CB 0.809 32.519 31.700 0.018 0.000 0.810 79 E N 2.257 122.465 120.200 0.013 0.000 2.585 79 E HA -0.061 4.289 4.350 0.000 0.000 0.252 79 E C 0.856 177.459 176.600 0.004 0.000 0.981 79 E CA 0.601 57.004 56.400 0.005 0.000 0.943 79 E CB 0.209 29.903 29.700 -0.009 0.000 0.923 79 E HN 0.420 nan 8.360 nan 0.000 0.486 80 S N 3.341 119.046 115.700 0.007 0.000 2.355 80 S HA -0.210 4.260 4.470 0.000 0.000 0.222 80 S C 0.848 175.448 174.600 0.000 0.000 1.031 80 S CA 0.823 59.029 58.200 0.011 0.000 0.993 80 S CB -0.416 62.796 63.200 0.020 0.000 0.859 80 S HN 0.695 nan 8.310 nan 0.000 0.453 81 E N 2.489 122.679 120.200 -0.017 0.000 2.585 81 E HA -0.046 4.304 4.350 0.000 0.000 0.252 81 E C -0.457 176.119 176.600 -0.040 0.000 0.981 81 E CA 0.716 57.091 56.400 -0.042 0.000 0.943 81 E CB 0.220 29.877 29.700 -0.071 0.000 0.923 81 E HN 0.673 nan 8.360 nan 0.000 0.486 82 D N 2.673 123.051 120.400 -0.037 0.000 2.460 82 D HA 0.021 4.661 4.640 0.000 0.000 0.263 82 D C -0.095 176.186 176.300 -0.032 0.000 1.209 82 D CA -0.407 53.577 54.000 -0.027 0.000 0.818 82 D CB -0.092 40.704 40.800 -0.007 0.000 1.239 82 D HN 0.426 nan 8.370 nan 0.000 0.530 83 R N 0.801 121.271 120.500 -0.051 0.000 2.827 83 R HA 0.454 4.794 4.340 0.000 0.000 0.269 83 R C -2.233 174.028 176.300 -0.065 0.000 1.048 83 R CA -1.049 55.023 56.100 -0.048 0.000 1.173 83 R CB -1.048 29.197 30.300 -0.092 0.000 1.070 83 R HN -0.124 nan 8.270 nan 0.000 0.498 84 P HA 0.137 nan 4.420 nan 0.000 0.276 84 P C -0.774 176.487 177.300 -0.065 0.000 1.230 84 P CA -0.146 62.932 63.100 -0.036 0.000 0.776 84 P CB 0.560 32.255 31.700 -0.008 0.000 0.888 85 I N 2.578 123.112 120.570 -0.060 0.000 2.330 85 I HA 0.216 4.386 4.170 0.000 0.000 0.286 85 I C 0.757 176.854 176.117 -0.033 0.000 1.025 85 I CA -1.048 60.210 61.300 -0.071 0.000 1.197 85 I CB 0.541 38.497 38.000 -0.073 0.000 1.358 85 I HN 0.368 nan 8.210 nan 0.000 0.467 86 A N 8.457 131.258 122.820 -0.032 0.000 3.004 86 A HA 0.423 4.743 4.320 0.000 0.000 0.252 86 A C 0.164 177.745 177.584 -0.005 0.000 1.802 86 A CA 0.221 52.249 52.037 -0.015 0.000 1.424 86 A CB -0.668 18.323 19.000 -0.016 0.000 1.005 86 A HN 0.669 nan 8.150 nan 0.000 0.631 87 L N -0.068 121.165 121.223 0.017 0.000 2.371 87 L HA 0.783 5.123 4.340 0.000 0.000 0.262 87 L C 0.018 176.926 176.870 0.063 0.000 1.006 87 L CA -0.681 54.190 54.840 0.052 0.000 0.818 87 L CB 2.329 44.442 42.059 0.090 0.000 1.354 87 L HN 0.329 nan 8.230 nan 0.000 0.415 88 A N 1.865 124.708 122.820 0.039 0.000 2.386 88 A HA 0.625 4.945 4.320 0.000 0.000 0.311 88 A C -0.616 176.874 177.584 -0.156 0.000 1.068 88 A CA -0.643 51.376 52.037 -0.030 0.000 0.743 88 A CB 1.572 20.551 19.000 -0.034 0.000 1.258 88 A HN 0.779 nan 8.150 nan 0.000 0.429 89 R N 0.729 121.046 120.500 -0.306 0.000 2.697 89 R HA 0.122 4.462 4.340 0.000 0.000 0.265 89 R C 0.276 176.409 176.300 -0.279 0.000 1.009 89 R CA 0.982 56.756 56.100 -0.544 0.000 1.099 89 R CB 0.386 30.476 30.300 -0.349 0.000 0.965 89 R HN 0.749 nan 8.270 nan 0.000 0.428 90 T N 1.467 115.880 114.554 -0.235 0.000 2.971 90 T HA 0.301 4.651 4.350 0.000 0.000 0.252 90 T C -0.586 174.022 174.700 -0.153 0.000 1.022 90 T CA 0.564 62.596 62.100 -0.114 0.000 0.980 90 T CB 0.536 69.398 68.868 -0.010 0.000 1.044 90 T HN 0.705 nan 8.240 nan 0.000 0.501 91 A N -0.272 122.436 122.820 -0.187 0.000 2.566 91 A HA 0.672 4.992 4.320 0.000 0.000 0.292 91 A C 0.810 178.287 177.584 -0.177 0.000 1.112 91 A CA -0.474 51.392 52.037 -0.285 0.000 0.707 91 A CB 0.812 19.408 19.000 -0.674 0.000 1.302 91 A HN -0.040 nan 8.150 nan 0.000 0.409 92 V N 0.804 120.620 119.914 -0.164 0.000 2.488 92 V HA -0.040 4.080 4.120 0.000 0.000 0.246 92 V C 1.426 177.493 176.094 -0.045 0.000 1.046 92 V CA 1.904 64.149 62.300 -0.090 0.000 1.053 92 V CB -0.779 30.997 31.823 -0.079 0.000 0.679 92 V HN 0.905 nan 8.190 nan 0.000 0.458 93 S N 0.191 115.859 115.700 -0.052 0.000 2.592 93 S HA 0.274 4.744 4.470 0.000 0.000 0.271 93 S C -0.052 174.648 174.600 0.167 0.000 1.326 93 S CA -0.701 57.530 58.200 0.053 0.000 1.024 93 S CB 0.995 64.244 63.200 0.081 0.000 0.921 93 S HN 0.392 nan 8.310 nan 0.000 0.527 94 E N 0.326 120.625 120.200 0.165 0.000 2.391 94 E HA 0.370 4.720 4.350 0.000 0.000 0.255 94 E C 1.206 177.945 176.600 0.232 0.000 1.187 94 E CA 0.717 57.223 56.400 0.177 0.000 0.941 94 E CB 0.338 30.098 29.700 0.100 0.000 1.010 94 E HN 1.170 nan 8.360 nan 0.000 0.458 95 G N 0.542 109.429 108.800 0.145 0.000 2.141 95 G HA2 -0.257 3.704 3.960 0.000 0.000 0.242 95 G HA3 -0.257 3.704 3.960 0.000 0.000 0.242 95 G C -0.210 174.584 174.900 -0.178 0.000 0.982 95 G CA -0.022 45.069 45.100 -0.016 0.000 0.662 95 G HN 0.276 nan 8.290 nan 0.000 0.527 96 F N 0.455 120.447 119.950 0.071 0.000 2.541 96 F HA 0.657 5.184 4.527 0.000 0.000 0.331 96 F C -1.732 174.157 175.800 0.149 0.000 1.057 96 F CA -2.435 55.608 58.000 0.072 0.000 0.975 96 F CB 1.334 40.355 39.000 0.034 0.000 1.246 96 F HN -0.175 nan 8.300 nan 0.000 0.484 97 P HA 0.094 nan 4.420 nan 0.000 0.269 97 P C -1.265 176.237 177.300 0.336 0.000 1.215 97 P CA 0.069 63.318 63.100 0.247 0.000 0.780 97 P CB 0.315 32.109 31.700 0.157 0.000 0.898 98 H N 0.360 119.462 119.070 0.052 0.000 2.587 98 H HA 0.503 5.059 4.556 0.000 0.000 0.325 98 H C -0.217 175.130 175.328 0.031 0.000 1.012 98 H CA -1.022 55.047 56.048 0.036 0.000 1.213 98 H CB 1.449 31.221 29.762 0.018 0.000 1.431 98 H HN 0.458 nan 8.280 nan 0.000 0.492 99 A N 5.343 128.227 122.820 0.106 0.000 2.340 99 A HA 0.340 4.660 4.320 0.000 0.000 0.268 99 A C -2.365 175.247 177.584 0.048 0.000 1.100 99 A CA -1.531 50.549 52.037 0.072 0.000 0.803 99 A CB 0.127 19.153 19.000 0.044 0.000 1.043 99 A HN 0.423 nan 8.150 nan 0.000 0.488 100 P HA 0.100 nan 4.420 nan 0.000 0.268 100 P C 0.973 178.264 177.300 -0.016 0.000 1.204 100 P CA 0.382 63.475 63.100 -0.011 0.000 0.768 100 P CB 0.769 32.429 31.700 -0.066 0.000 0.842 101 T N -0.285 114.259 114.554 -0.016 0.000 3.014 101 T HA 0.177 4.527 4.350 0.000 0.000 0.263 101 T C 1.055 175.741 174.700 -0.022 0.000 1.078 101 T CA 0.962 63.053 62.100 -0.015 0.000 1.135 101 T CB -0.373 68.489 68.868 -0.010 0.000 0.895 101 T HN 0.421 nan 8.240 nan 0.000 0.480 102 G N 0.373 109.153 108.800 -0.033 0.000 3.356 102 G HA2 0.421 4.381 3.960 0.000 0.000 0.178 102 G HA3 0.421 4.381 3.960 0.000 0.000 0.178 102 G C -1.475 173.384 174.900 -0.067 0.000 1.130 102 G CA -0.325 44.753 45.100 -0.037 0.000 0.800 102 G HN 0.242 nan 8.290 nan 0.000 0.669 103 D N 1.364 121.724 120.400 -0.068 0.000 2.347 103 D HA 0.280 4.920 4.640 0.000 0.000 0.235 103 D C -1.064 175.139 176.300 -0.162 0.000 1.149 103 D CA -1.947 51.985 54.000 -0.114 0.000 0.850 103 D CB 2.014 42.776 40.800 -0.063 0.000 1.061 103 D HN -0.060 nan 8.370 nan 0.000 0.487 104 P HA -0.193 nan 4.420 nan 0.000 0.216 104 P C 1.751 178.898 177.300 -0.255 0.000 1.150 104 P CA 0.939 63.807 63.100 -0.386 0.000 0.837 104 P CB 0.304 31.460 31.700 -0.907 0.000 0.786 105 M N 0.092 119.515 119.600 -0.296 0.000 2.067 105 M HA -0.130 4.350 4.480 0.000 0.000 0.260 105 M C 2.123 178.466 176.300 0.071 0.000 1.069 105 M CA 1.903 57.121 55.300 -0.136 0.000 1.117 105 M CB -1.315 31.158 32.600 -0.211 0.000 1.334 105 M HN 0.019 nan 8.290 nan 0.000 0.407 106 K N -0.149 120.292 120.400 0.068 0.000 2.155 106 K HA -0.112 4.209 4.320 0.000 0.000 0.203 106 K C 1.252 177.938 176.600 0.143 0.000 1.052 106 K CA 0.922 57.288 56.287 0.132 0.000 0.948 106 K CB -0.043 32.504 32.500 0.078 0.000 0.728 106 K HN 0.325 nan 8.250 nan 0.000 0.448 107 D N -0.150 120.302 120.400 0.088 0.000 2.349 107 D HA 0.015 4.655 4.640 0.000 0.000 0.215 107 D C 0.662 177.044 176.300 0.137 0.000 1.016 107 D CA 0.585 54.643 54.000 0.097 0.000 0.870 107 D CB 0.389 41.199 40.800 0.016 0.000 0.917 107 D HN 0.315 nan 8.370 nan 0.000 0.524 108 G N 1.311 110.227 108.800 0.194 0.000 2.324 108 G HA2 -0.166 3.795 3.960 0.000 0.000 0.292 108 G HA3 -0.166 3.795 3.960 0.000 0.000 0.292 108 G C 0.295 175.158 174.900 -0.061 0.000 1.079 108 G CA 0.555 45.772 45.100 0.195 0.000 1.026 108 G HN 0.396 nan 8.290 nan 0.000 0.506 109 V N -2.768 117.140 119.914 -0.009 0.000 3.141 109 V HA 1.028 5.148 4.120 0.000 0.000 0.312 109 V C 1.450 177.583 176.094 0.064 0.000 1.157 109 V CA 0.099 62.382 62.300 -0.029 0.000 1.041 109 V CB 1.307 33.107 31.823 -0.038 0.000 1.071 109 V HN 2.351 nan 8.190 nan 0.000 0.441 110 G N 1.276 110.113 108.800 0.061 0.000 2.564 110 G HA2 -0.178 3.782 3.960 0.000 0.000 0.273 110 G HA3 -0.178 3.782 3.960 0.000 0.000 0.273 110 G C -1.258 173.694 174.900 0.088 0.000 1.242 110 G CA 0.269 45.439 45.100 0.116 0.000 0.951 110 G HN 1.027 nan 8.290 nan 0.000 0.564 111 P HA 0.223 nan 4.420 nan 0.000 0.244 111 P C 0.810 178.149 177.300 0.066 0.000 1.211 111 P CA 1.739 64.846 63.100 0.012 0.000 0.760 111 P CB -0.064 31.579 31.700 -0.094 0.000 0.961 112 A N -0.930 121.981 122.820 0.151 0.000 2.465 112 A HA 0.295 4.616 4.320 0.000 0.000 0.255 112 A C 0.976 178.664 177.584 0.173 0.000 1.274 112 A CA -0.083 52.047 52.037 0.156 0.000 0.920 112 A CB -0.258 18.845 19.000 0.172 0.000 1.033 112 A HN 0.074 nan 8.150 nan 0.000 0.516 113 S N 1.301 117.060 115.700 0.099 0.000 2.576 113 S HA 0.375 4.845 4.470 0.000 0.000 0.272 113 S C -0.208 174.476 174.600 0.139 0.000 1.352 113 S CA 0.105 58.316 58.200 0.017 0.000 1.021 113 S CB 0.174 63.340 63.200 -0.057 0.000 0.887 113 S HN 0.681 nan 8.310 nan 0.000 0.542 114 W N -0.656 120.657 121.300 0.022 0.000 3.083 114 W HA 0.702 5.363 4.660 0.000 0.000 0.333 114 W C -2.060 174.465 176.519 0.009 0.000 1.217 114 W CA -1.029 56.327 57.345 0.019 0.000 1.170 114 W CB 0.359 29.833 29.460 0.024 0.000 1.437 114 W HN 0.290 nan 8.180 nan 0.000 0.557 115 V N 2.006 122.126 119.914 0.343 0.000 2.667 115 V HA 0.520 4.640 4.120 0.000 0.000 0.308 115 V C 0.603 176.927 176.094 0.384 0.000 1.048 115 V CA -0.772 61.641 62.300 0.187 0.000 0.928 115 V CB 1.431 33.311 31.823 0.096 0.000 1.004 115 V HN 0.717 nan 8.190 nan 0.000 0.444 116 A N 4.927 127.906 122.820 0.265 0.000 3.052 116 A HA 0.251 4.571 4.320 0.000 0.000 0.266 116 A C 0.752 178.437 177.584 0.168 0.000 1.855 116 A CA -0.053 52.167 52.037 0.305 0.000 1.473 116 A CB -0.792 18.334 19.000 0.211 0.000 1.038 116 A HN 0.790 nan 8.150 nan 0.000 0.619 117 R N 0.330 120.922 120.500 0.154 0.000 2.637 117 R HA 0.220 4.560 4.340 0.000 0.000 0.269 117 R C 0.678 177.016 176.300 0.064 0.000 1.089 117 R CA -0.708 55.444 56.100 0.088 0.000 1.177 117 R CB 0.634 30.979 30.300 0.075 0.000 1.091 117 R HN 0.689 nan 8.270 nan 0.000 0.540 118 R N 1.356 121.883 120.500 0.045 0.000 2.537 118 R HA -0.148 4.192 4.340 0.000 0.000 0.281 118 R C -0.329 175.984 176.300 0.022 0.000 0.988 118 R CA 0.378 56.498 56.100 0.033 0.000 1.077 118 R CB 0.211 30.528 30.300 0.029 0.000 0.932 118 R HN 0.481 nan 8.270 nan 0.000 0.409 119 D N 5.353 125.762 120.400 0.015 0.000 2.994 119 D HA 0.185 4.825 4.640 0.000 0.000 0.240 119 D C -0.807 175.492 176.300 -0.001 0.000 1.195 119 D CA 0.118 54.116 54.000 -0.004 0.000 0.957 119 D CB -0.235 40.559 40.800 -0.010 0.000 1.105 119 D HN 0.345 nan 8.370 nan 0.000 0.477 120 L N 0.568 121.795 121.223 0.006 0.000 2.424 120 L HA 0.523 4.863 4.340 0.000 0.000 0.258 120 L C -2.379 174.499 176.870 0.014 0.000 0.995 120 L CA -2.346 52.500 54.840 0.010 0.000 0.821 120 L CB 2.618 44.687 42.059 0.016 0.000 1.383 120 L HN -0.106 nan 8.230 nan 0.000 0.410 121 P HA 0.099 nan 4.420 nan 0.000 0.274 121 P C -1.101 176.215 177.300 0.027 0.000 1.237 121 P CA -0.401 62.717 63.100 0.030 0.000 0.793 121 P CB 0.588 32.311 31.700 0.038 0.000 0.977 122 E N 1.226 121.448 120.200 0.036 0.000 2.360 122 E HA 0.192 4.542 4.350 0.000 0.000 0.269 122 E C -0.936 175.672 176.600 0.014 0.000 1.022 122 E CA -0.404 56.012 56.400 0.026 0.000 0.887 122 E CB 0.220 29.939 29.700 0.033 0.000 0.990 122 E HN 0.162 nan 8.360 nan 0.000 0.426 123 L N 4.281 125.501 121.223 -0.005 0.000 2.334 123 L HA 0.235 4.575 4.340 0.000 0.000 0.275 123 L C 0.204 177.049 176.870 -0.042 0.000 1.036 123 L CA -0.399 54.418 54.840 -0.039 0.000 0.807 123 L CB 1.223 43.219 42.059 -0.104 0.000 1.231 123 L HN 0.675 nan 8.230 nan 0.000 0.438 124 D N 0.573 120.940 120.400 -0.056 0.000 2.425 124 D HA 0.180 4.820 4.640 0.000 0.000 0.274 124 D C 1.257 177.477 176.300 -0.134 0.000 1.242 124 D CA 0.052 54.004 54.000 -0.079 0.000 1.060 124 D CB 0.013 40.778 40.800 -0.059 0.000 1.112 124 D HN 0.535 nan 8.370 nan 0.000 0.561 125 G N -1.996 106.670 108.800 -0.222 0.000 2.470 125 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 125 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 125 G C 1.059 175.848 174.900 -0.184 0.000 1.121 125 G CA 0.763 45.738 45.100 -0.208 0.000 0.766 125 G HN 0.660 nan 8.290 nan 0.000 0.553 126 H N -0.937 118.052 119.070 -0.136 0.000 2.551 126 H HA 0.339 4.895 4.556 0.000 0.000 0.266 126 H C 2.041 177.046 175.328 -0.538 0.000 0.964 126 H CA 0.164 56.020 56.048 -0.319 0.000 1.180 126 H CB 0.590 30.011 29.762 -0.568 0.000 1.408 126 H HN 0.400 nan 8.280 nan 0.000 0.563 127 G N 0.327 108.827 108.800 -0.501 0.000 2.144 127 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 127 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 127 G C -0.307 174.350 174.900 -0.406 0.000 0.988 127 G CA -0.271 44.301 45.100 -0.881 0.000 0.659 127 G HN 0.541 nan 8.290 nan 0.000 0.522 128 H N 0.133 119.144 119.070 -0.099 0.000 2.495 128 H HA 0.502 5.058 4.556 0.000 0.000 0.350 128 H C 0.359 175.656 175.328 -0.052 0.000 1.202 128 H CA -0.868 55.153 56.048 -0.046 0.000 1.322 128 H CB 0.527 30.305 29.762 0.027 0.000 1.544 128 H HN 0.090 nan 8.280 nan 0.000 0.565 129 N N 1.506 120.265 118.700 0.098 0.000 2.483 129 N HA -0.060 4.680 4.740 0.000 0.000 0.264 129 N C 1.067 176.600 175.510 0.038 0.000 1.197 129 N CA 0.170 53.245 53.050 0.041 0.000 0.927 129 N CB 0.857 39.356 38.487 0.019 0.000 1.065 129 N HN 0.590 nan 8.380 nan 0.000 0.461 130 K N 2.264 122.684 120.400 0.032 0.000 2.057 130 K HA 0.059 4.379 4.320 0.000 0.000 0.206 130 K C 0.150 176.759 176.600 0.015 0.000 1.050 130 K CA 0.891 57.193 56.287 0.025 0.000 0.935 130 K CB 0.202 32.719 32.500 0.028 0.000 0.715 130 K HN 0.519 nan 8.250 nan 0.000 0.439 131 I N 1.013 121.616 120.570 0.054 0.000 2.460 131 I HA 0.263 4.433 4.170 0.000 0.000 0.298 131 I C -0.506 175.615 176.117 0.006 0.000 0.989 131 I CA -0.744 60.610 61.300 0.090 0.000 1.173 131 I CB 1.850 40.013 38.000 0.272 0.000 1.338 131 I HN -0.041 nan 8.210 nan 0.000 0.456 132 K N 6.818 127.133 120.400 -0.142 0.000 2.557 132 K HA 0.414 4.735 4.320 0.000 0.000 0.261 132 K C -2.869 173.293 176.600 -0.729 0.000 0.932 132 K CA -1.525 54.499 56.287 -0.438 0.000 0.829 132 K CB 2.640 34.943 32.500 -0.329 0.000 1.358 132 K HN 0.160 nan 8.250 nan 0.000 0.430 133 P HA -0.039 nan 4.420 nan 0.000 0.267 133 P C 0.545 177.522 177.300 -0.537 0.000 1.205 133 P CA 0.104 62.449 63.100 -1.259 0.000 0.765 133 P CB 0.714 31.681 31.700 -1.223 0.000 0.828 134 M N 3.677 123.089 119.600 -0.313 0.000 2.144 134 M HA -0.234 4.246 4.480 0.000 0.000 0.260 134 M C 2.135 178.378 176.300 -0.095 0.000 1.067 134 M CA 1.976 57.188 55.300 -0.146 0.000 1.095 134 M CB -0.371 32.218 32.600 -0.019 0.000 1.365 134 M HN 0.307 nan 8.290 nan 0.000 0.406 135 K N 0.083 120.415 120.400 -0.113 0.000 2.127 135 K HA -0.201 4.119 4.320 0.000 0.000 0.208 135 K C 1.212 177.761 176.600 -0.084 0.000 1.047 135 K CA 1.771 58.015 56.287 -0.073 0.000 0.927 135 K CB -0.186 32.269 32.500 -0.076 0.000 0.716 135 K HN 0.465 nan 8.250 nan 0.000 0.450 136 A N -0.118 122.612 122.820 -0.150 0.000 2.430 136 A HA 0.415 4.735 4.320 0.000 0.000 0.243 136 A C 0.440 177.952 177.584 -0.119 0.000 1.254 136 A CA 0.163 52.118 52.037 -0.135 0.000 0.914 136 A CB 0.337 19.228 19.000 -0.183 0.000 0.998 136 A HN 0.317 nan 8.150 nan 0.000 0.515 137 A N 1.000 123.756 122.820 -0.107 0.000 2.478 137 A HA 0.633 4.954 4.320 0.000 0.000 0.327 137 A C 0.714 178.394 177.584 0.160 0.000 1.431 137 A CA 0.132 52.133 52.037 -0.059 0.000 1.014 137 A CB -0.670 18.157 19.000 -0.288 0.000 1.143 137 A HN 1.215 nan 8.150 nan 0.000 0.532 138 A N 2.097 124.992 122.820 0.125 0.000 2.563 138 A HA 0.417 4.737 4.320 0.000 0.000 0.256 138 A C 1.713 179.409 177.584 0.187 0.000 1.056 138 A CA 0.999 53.109 52.037 0.122 0.000 0.775 138 A CB -0.745 18.292 19.000 0.061 0.000 0.973 138 A HN 2.616 nan 8.150 nan 0.000 0.516 139 G N 1.708 110.580 108.800 0.120 0.000 2.234 139 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 139 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 139 G C 0.100 175.056 174.900 0.092 0.000 0.987 139 G CA 0.430 45.566 45.100 0.061 0.000 0.625 139 G HN 0.710 nan 8.290 nan 0.000 0.532 140 F N 3.062 123.070 119.950 0.097 0.000 2.429 140 F HA 0.623 5.150 4.527 0.000 0.000 0.348 140 F C 1.255 177.154 175.800 0.165 0.000 1.109 140 F CA 0.628 58.684 58.000 0.094 0.000 1.232 140 F CB 0.736 39.740 39.000 0.007 0.000 1.157 140 F HN 0.465 nan 8.300 nan 0.000 0.564 141 H N -0.624 118.522 119.070 0.127 0.000 2.981 141 H HA 0.425 4.981 4.556 0.000 0.000 0.327 141 H C -1.671 173.705 175.328 0.080 0.000 1.342 141 H CA -1.179 54.917 56.048 0.081 0.000 1.123 141 H CB 0.367 30.144 29.762 0.025 0.000 1.851 141 H HN 0.276 nan 8.280 nan 0.000 0.531 142 V N 2.439 122.403 119.914 0.082 0.000 2.508 142 V HA 0.051 4.171 4.120 0.000 0.000 0.281 142 V C 1.374 177.474 176.094 0.010 0.000 1.041 142 V CA 0.841 63.152 62.300 0.020 0.000 1.016 142 V CB 0.992 32.854 31.823 0.065 0.000 0.984 142 V HN 0.913 nan 8.190 nan 0.000 0.478 143 S N 3.269 118.920 115.700 -0.082 0.000 2.497 143 S HA 0.577 5.047 4.470 0.000 0.000 0.218 143 S C 0.504 175.114 174.600 0.017 0.000 1.023 143 S CA 0.324 58.505 58.200 -0.032 0.000 0.913 143 S CB 0.515 63.639 63.200 -0.127 0.000 0.800 143 S HN 1.176 nan 8.310 nan 0.000 0.505 144 A N -0.263 122.563 122.820 0.010 0.000 2.608 144 A HA 0.752 5.072 4.320 0.000 0.000 0.292 144 A C 0.225 177.821 177.584 0.019 0.000 1.066 144 A CA -0.232 51.815 52.037 0.018 0.000 0.676 144 A CB 0.528 19.535 19.000 0.010 0.000 1.277 144 A HN 1.730 nan 8.150 nan 0.000 0.413 145 G N 0.132 108.944 108.800 0.021 0.000 2.757 145 G HA2 0.308 4.268 3.960 0.000 0.000 0.638 145 G HA3 0.308 4.268 3.960 0.000 0.000 0.638 145 G C -0.354 174.562 174.900 0.028 0.000 1.344 145 G CA 0.017 45.131 45.100 0.023 0.000 0.855 145 G HN 1.808 nan 8.290 nan 0.000 0.537 146 K N 0.485 120.902 120.400 0.029 0.000 2.379 146 K HA 0.313 4.634 4.320 0.000 0.000 0.284 146 K C 0.581 177.204 176.600 0.038 0.000 1.044 146 K CA -0.257 56.049 56.287 0.032 0.000 0.974 146 K CB 0.442 32.960 32.500 0.031 0.000 0.962 146 K HN 0.640 nan 8.250 nan 0.000 0.474 147 N N 6.159 124.884 118.700 0.042 0.000 2.431 147 N HA 0.068 4.808 4.740 0.000 0.000 0.265 147 N C -1.839 173.701 175.510 0.050 0.000 1.184 147 N CA -1.803 51.276 53.050 0.049 0.000 0.943 147 N CB 1.001 39.519 38.487 0.052 0.000 1.080 147 N HN 0.491 nan 8.380 nan 0.000 0.477 148 P HA 0.022 nan 4.420 nan 0.000 0.231 148 P C 0.493 177.830 177.300 0.061 0.000 1.168 148 P CA 0.377 63.513 63.100 0.059 0.000 0.779 148 P CB 0.442 32.182 31.700 0.067 0.000 0.844 149 I N 0.627 121.235 120.570 0.064 0.000 2.741 149 I HA 0.066 4.236 4.170 0.000 0.000 0.288 149 I C 1.659 177.806 176.117 0.050 0.000 1.192 149 I CA 1.437 62.775 61.300 0.064 0.000 1.426 149 I CB -0.388 37.651 38.000 0.066 0.000 1.367 149 I HN 0.190 nan 8.210 nan 0.000 0.563 150 G N 5.232 114.060 108.800 0.046 0.000 2.213 150 G HA2 -0.215 3.745 3.960 0.000 0.000 0.226 150 G HA3 -0.215 3.745 3.960 0.000 0.000 0.226 150 G C 0.154 175.073 174.900 0.031 0.000 0.992 150 G CA -0.591 44.530 45.100 0.035 0.000 0.632 150 G HN 0.448 nan 8.290 nan 0.000 0.511 151 L N 2.979 124.224 121.223 0.036 0.000 2.395 151 L HA 0.413 4.753 4.340 0.000 0.000 0.269 151 L C -1.405 175.480 176.870 0.025 0.000 1.133 151 L CA -1.942 52.918 54.840 0.032 0.000 0.812 151 L CB 0.894 42.977 42.059 0.040 0.000 1.125 151 L HN 0.023 nan 8.230 nan 0.000 0.452 152 P HA 0.116 nan 4.420 nan 0.000 0.274 152 P C -0.986 176.313 177.300 -0.002 0.000 1.231 152 P CA -0.284 62.815 63.100 -0.003 0.000 0.790 152 P CB 1.423 33.119 31.700 -0.006 0.000 0.951 153 V N 3.423 123.312 119.914 -0.042 0.000 2.384 153 V HA 0.387 4.507 4.120 0.000 0.000 0.287 153 V C 0.722 176.743 176.094 -0.122 0.000 1.020 153 V CA -0.593 61.677 62.300 -0.050 0.000 0.850 153 V CB 1.059 32.852 31.823 -0.050 0.000 0.987 153 V HN 0.527 nan 8.190 nan 0.000 0.436 154 R N 2.743 123.219 120.500 -0.040 0.000 2.407 154 R HA 0.676 5.016 4.340 0.000 0.000 0.303 154 R C 0.363 176.607 176.300 -0.094 0.000 0.981 154 R CA -0.225 55.856 56.100 -0.031 0.000 0.905 154 R CB 1.647 32.025 30.300 0.129 0.000 1.099 154 R HN 0.882 nan 8.270 nan 0.000 0.459 155 G N 0.705 109.461 108.800 -0.073 0.000 2.535 155 G HA2 0.149 4.109 3.960 0.000 0.000 0.303 155 G HA3 0.149 4.109 3.960 0.000 0.000 0.303 155 G C 0.957 175.852 174.900 -0.009 0.000 1.237 155 G CA -0.484 44.622 45.100 0.010 0.000 0.986 155 G HN 0.962 nan 8.290 nan 0.000 0.494 156 C N -0.766 118.547 119.300 0.022 0.000 2.449 156 C HA 0.031 4.491 4.460 0.000 0.000 0.283 156 C C 1.658 176.719 174.990 0.118 0.000 1.453 156 C CA 0.722 59.800 59.018 0.101 0.000 1.779 156 C CB -0.907 26.883 27.740 0.082 0.000 1.779 156 C HN 0.659 nan 8.230 nan 0.000 0.546 157 D N 0.802 121.255 120.400 0.089 0.000 2.349 157 D HA 0.008 4.648 4.640 0.000 0.000 0.224 157 D C 1.186 177.527 176.300 0.070 0.000 1.029 157 D CA 0.073 54.116 54.000 0.071 0.000 0.879 157 D CB -0.655 40.179 40.800 0.057 0.000 0.906 157 D HN 0.669 nan 8.370 nan 0.000 0.528 158 L N -1.050 120.233 121.223 0.101 0.000 4.291 158 L HA -0.183 4.157 4.340 0.000 0.000 0.413 158 L C -0.406 176.495 176.870 0.051 0.000 1.162 158 L CA 0.724 55.624 54.840 0.100 0.000 0.961 158 L CB -1.435 40.669 42.059 0.075 0.000 2.095 158 L HN 0.122 nan 8.230 nan 0.000 0.838 159 E N 0.240 120.455 120.200 0.025 0.000 2.212 159 E HA 0.541 4.891 4.350 0.000 0.000 0.270 159 E C -0.070 176.496 176.600 -0.056 0.000 0.956 159 E CA -1.023 55.370 56.400 -0.010 0.000 0.825 159 E CB 1.988 31.680 29.700 -0.014 0.000 1.167 159 E HN -0.037 nan 8.360 nan 0.000 0.400 160 I N 1.638 122.166 120.570 -0.070 0.000 2.533 160 I HA 0.012 4.182 4.170 0.000 0.000 0.284 160 I C 1.136 177.128 176.117 -0.209 0.000 1.109 160 I CA 0.568 61.797 61.300 -0.118 0.000 1.412 160 I CB 0.942 38.894 38.000 -0.080 0.000 1.396 160 I HN 0.626 nan 8.210 nan 0.000 0.543 161 A N 4.196 126.785 122.820 -0.386 0.000 2.303 161 A HA 0.714 5.034 4.320 0.000 0.000 0.217 161 A C 0.933 178.240 177.584 -0.462 0.000 1.205 161 A CA 0.734 52.394 52.037 -0.628 0.000 0.875 161 A CB -0.184 17.831 19.000 -1.641 0.000 0.910 161 A HN 0.895 nan 8.150 nan 0.000 0.501 162 G N -0.288 108.337 108.800 -0.292 0.000 2.398 162 G HA2 0.400 4.360 3.960 0.000 0.000 0.251 162 G HA3 0.400 4.360 3.960 0.000 0.000 0.251 162 G C -1.412 173.435 174.900 -0.087 0.000 1.277 162 G CA -0.189 44.819 45.100 -0.152 0.000 0.927 162 G HN 0.773 nan 8.290 nan 0.000 0.477 163 K N -1.196 119.184 120.400 -0.033 0.000 2.508 163 K HA 0.740 5.060 4.320 0.000 0.000 0.260 163 K C -1.153 175.464 176.600 0.030 0.000 0.949 163 K CA -0.973 55.313 56.287 -0.002 0.000 0.834 163 K CB 2.455 34.956 32.500 0.001 0.000 1.365 163 K HN 0.511 nan 8.250 nan 0.000 0.437 164 V N 2.716 122.657 119.914 0.044 0.000 2.455 164 V HA 0.050 4.170 4.120 0.000 0.000 0.273 164 V C 0.984 177.119 176.094 0.068 0.000 1.045 164 V CA -0.297 62.044 62.300 0.068 0.000 0.976 164 V CB 0.863 32.731 31.823 0.075 0.000 0.993 164 V HN 0.746 nan 8.190 nan 0.000 0.475 165 V N 0.011 119.974 119.914 0.082 0.000 3.643 165 V HA 0.510 4.630 4.120 0.000 0.000 0.280 165 V C 0.199 176.353 176.094 0.100 0.000 1.351 165 V CA 0.434 62.781 62.300 0.079 0.000 1.073 165 V CB 0.386 32.252 31.823 0.072 0.000 0.863 165 V HN 0.802 nan 8.190 nan 0.000 0.436 166 D N -1.144 119.338 120.400 0.136 0.000 2.807 166 D HA 0.451 5.091 4.640 0.000 0.000 0.279 166 D C -1.688 174.746 176.300 0.223 0.000 1.247 166 D CA -0.401 53.692 54.000 0.156 0.000 0.749 166 D CB 1.697 42.590 40.800 0.155 0.000 1.264 166 D HN 0.128 nan 8.370 nan 0.000 0.421 167 I N 1.226 121.916 120.570 0.200 0.000 2.433 167 I HA 0.394 4.564 4.170 0.000 0.000 0.292 167 I C -0.708 175.572 176.117 0.272 0.000 1.001 167 I CA -0.754 60.689 61.300 0.238 0.000 1.119 167 I CB 1.518 39.603 38.000 0.141 0.000 1.289 167 I HN 0.218 nan 8.210 nan 0.000 0.438 168 W N 6.763 128.109 121.300 0.077 0.000 2.331 168 W HA 0.496 5.156 4.660 0.000 0.000 0.306 168 W C -0.127 176.416 176.519 0.040 0.000 1.162 168 W CA -0.664 56.723 57.345 0.070 0.000 1.232 168 W CB 1.282 30.834 29.460 0.153 0.000 1.235 168 W HN 0.150 nan 8.180 nan 0.000 0.479 169 V N 0.892 120.828 119.914 0.037 0.000 2.630 169 V HA 0.451 4.571 4.120 0.000 0.000 0.305 169 V C -0.232 175.807 176.094 -0.091 0.000 1.046 169 V CA -0.996 61.269 62.300 -0.059 0.000 0.934 169 V CB 2.004 33.681 31.823 -0.244 0.000 1.003 169 V HN 0.476 nan 8.190 nan 0.000 0.451 170 D N 2.771 123.140 120.400 -0.053 0.000 2.365 170 D HA 0.307 4.947 4.640 0.000 0.000 0.237 170 D C 1.062 177.304 176.300 -0.097 0.000 1.190 170 D CA -0.029 53.949 54.000 -0.037 0.000 0.867 170 D CB 1.159 41.959 40.800 -0.001 0.000 1.050 170 D HN 0.624 nan 8.370 nan 0.000 0.491 171 I N 4.857 125.328 120.570 -0.165 0.000 2.142 171 I HA -0.175 3.995 4.170 0.000 0.000 0.240 171 I C -0.666 175.502 176.117 0.086 0.000 1.078 171 I CA 0.740 61.938 61.300 -0.170 0.000 1.343 171 I CB -1.109 36.782 38.000 -0.182 0.000 1.046 171 I HN 0.362 nan 8.210 nan 0.000 0.405 172 P HA -0.175 nan 4.420 nan 0.000 0.216 172 P C 1.206 178.552 177.300 0.077 0.000 1.150 172 P CA 1.445 64.589 63.100 0.074 0.000 0.837 172 P CB -0.004 31.710 31.700 0.023 0.000 0.786 173 E N -0.868 119.366 120.200 0.058 0.000 2.479 173 E HA 0.014 4.364 4.350 0.000 0.000 0.193 173 E C -0.203 176.446 176.600 0.081 0.000 1.049 173 E CA -0.033 56.399 56.400 0.053 0.000 0.870 173 E CB -0.117 29.598 29.700 0.025 0.000 0.944 173 E HN 0.251 nan 8.360 nan 0.000 0.492 174 Q N 0.241 120.128 119.800 0.145 0.000 2.437 174 Q HA -0.214 4.126 4.340 0.000 0.000 0.354 174 Q C -0.216 175.864 176.000 0.132 0.000 1.402 174 Q CA 0.906 56.854 55.803 0.243 0.000 1.020 174 Q CB -1.751 27.123 28.738 0.228 0.000 1.220 174 Q HN 0.386 nan 8.270 nan 0.000 0.368 175 M N -2.768 116.876 119.600 0.074 0.000 2.520 175 M HA 0.780 5.260 4.480 0.000 0.000 0.283 175 M C -1.108 175.206 176.300 0.024 0.000 1.237 175 M CA -0.773 54.551 55.300 0.040 0.000 0.885 175 M CB 1.939 34.547 32.600 0.014 0.000 1.727 175 M HN 0.058 nan 8.290 nan 0.000 0.468 176 A N 2.182 125.017 122.820 0.024 0.000 2.404 176 A HA 0.483 4.803 4.320 0.000 0.000 0.273 176 A C 0.360 177.936 177.584 -0.014 0.000 1.144 176 A CA -0.451 51.606 52.037 0.033 0.000 0.806 176 A CB 0.068 19.093 19.000 0.041 0.000 1.080 176 A HN 1.020 nan 8.150 nan 0.000 0.509 177 R N 0.983 121.477 120.500 -0.009 0.000 2.287 177 R HA 0.292 4.632 4.340 0.000 0.000 0.197 177 R C -0.987 175.030 176.300 -0.473 0.000 0.900 177 R CA 0.633 56.598 56.100 -0.225 0.000 1.052 177 R CB 0.473 30.659 30.300 -0.191 0.000 1.117 177 R HN 0.684 nan 8.270 nan 0.000 0.568 178 F N -0.070 119.925 119.950 0.075 0.000 2.631 178 F HA 0.430 4.957 4.527 0.000 0.000 0.308 178 F C -0.699 175.138 175.800 0.061 0.000 1.097 178 F CA -0.847 57.158 58.000 0.009 0.000 0.952 178 F CB 1.582 40.506 39.000 -0.127 0.000 1.307 178 F HN -0.303 nan 8.300 nan 0.000 0.450 179 L N 1.704 123.063 121.223 0.228 0.000 2.307 179 L HA 0.448 4.788 4.340 0.000 0.000 0.284 179 L C -0.327 176.614 176.870 0.118 0.000 1.023 179 L CA -0.644 54.303 54.840 0.178 0.000 0.810 179 L CB 1.898 44.037 42.059 0.133 0.000 1.231 179 L HN 0.639 nan 8.230 nan 0.000 0.423 180 E N 2.555 122.848 120.200 0.155 0.000 2.194 180 E HA 0.363 4.713 4.350 0.000 0.000 0.284 180 E C -1.394 175.259 176.600 0.088 0.000 1.035 180 E CA -0.521 55.927 56.400 0.081 0.000 0.836 180 E CB 1.366 31.212 29.700 0.243 0.000 1.070 180 E HN 0.278 nan 8.360 nan 0.000 0.401 181 V N 5.059 125.009 119.914 0.059 0.000 2.409 181 V HA 0.185 4.305 4.120 0.000 0.000 0.291 181 V C -0.091 176.037 176.094 0.057 0.000 1.020 181 V CA -0.732 61.617 62.300 0.080 0.000 0.848 181 V CB 1.474 33.386 31.823 0.149 0.000 0.990 181 V HN 0.721 nan 8.190 nan 0.000 0.430 182 E N 4.826 125.050 120.200 0.040 0.000 2.229 182 E HA 0.460 4.811 4.350 0.000 0.000 0.283 182 E C -0.726 175.877 176.600 0.006 0.000 1.030 182 E CA -0.421 55.993 56.400 0.023 0.000 0.836 182 E CB 0.862 30.574 29.700 0.021 0.000 1.068 182 E HN 0.579 nan 8.360 nan 0.000 0.401 183 L N 3.776 125.003 121.223 0.006 0.000 2.567 183 L HA 0.229 4.569 4.340 0.000 0.000 0.238 183 L C 1.488 178.348 176.870 -0.018 0.000 1.168 183 L CA -0.865 53.970 54.840 -0.009 0.000 0.817 183 L CB 0.135 42.203 42.059 0.014 0.000 1.409 183 L HN 0.490 nan 8.230 nan 0.000 0.502 184 K N 0.905 121.290 120.400 -0.025 0.000 2.103 184 K HA -0.174 4.146 4.320 0.000 0.000 0.207 184 K C 1.288 177.882 176.600 -0.011 0.000 1.048 184 K CA 1.446 57.721 56.287 -0.021 0.000 0.930 184 K CB -0.367 32.119 32.500 -0.022 0.000 0.716 184 K HN 0.716 nan 8.250 nan 0.000 0.444 185 D N -1.631 118.765 120.400 -0.008 0.000 2.352 185 D HA 0.043 4.683 4.640 0.000 0.000 0.232 185 D C 1.047 177.344 176.300 -0.005 0.000 1.055 185 D CA 0.829 54.825 54.000 -0.006 0.000 0.891 185 D CB -0.144 40.653 40.800 -0.006 0.000 0.897 185 D HN 0.265 nan 8.370 nan 0.000 0.529 186 G N 0.007 108.805 108.800 -0.004 0.000 2.225 186 G HA2 -0.312 3.648 3.960 0.000 0.000 0.254 186 G HA3 -0.312 3.648 3.960 0.000 0.000 0.254 186 G C 0.502 175.402 174.900 0.000 0.000 0.988 186 G CA 0.573 45.672 45.100 -0.001 0.000 0.625 186 G HN 0.862 nan 8.290 nan 0.000 0.527 187 S N -0.068 115.629 115.700 -0.004 0.000 2.655 187 S HA 0.780 5.250 4.470 0.000 0.000 0.265 187 S C 0.223 174.821 174.600 -0.004 0.000 1.240 187 S CA 0.797 58.993 58.200 -0.008 0.000 0.986 187 S CB 1.896 65.084 63.200 -0.019 0.000 0.985 187 S HN 1.714 nan 8.310 nan 0.000 0.562 188 T N -1.180 113.365 114.554 -0.014 0.000 2.916 188 T HA 0.799 5.149 4.350 0.000 0.000 0.292 188 T C -0.902 173.762 174.700 -0.061 0.000 1.055 188 T CA -1.107 60.985 62.100 -0.014 0.000 1.009 188 T CB 1.385 70.257 68.868 0.008 0.000 1.118 188 T HN 0.640 nan 8.240 nan 0.000 0.497 189 R N 0.557 121.019 120.500 -0.063 0.000 2.867 189 R HA 0.583 4.923 4.340 0.000 0.000 0.268 189 R C -1.052 175.135 176.300 -0.190 0.000 1.014 189 R CA -1.007 55.009 56.100 -0.139 0.000 0.946 189 R CB 1.724 31.971 30.300 -0.089 0.000 1.208 189 R HN 0.705 nan 8.270 nan 0.000 0.477 190 L N 2.419 123.449 121.223 -0.321 0.000 2.282 190 L HA 0.448 4.788 4.340 0.000 0.000 0.288 190 L C -0.453 176.336 176.870 -0.135 0.000 1.033 190 L CA -0.871 53.739 54.840 -0.384 0.000 0.807 190 L CB 1.082 42.611 42.059 -0.882 0.000 1.209 190 L HN 0.117 nan 8.230 nan 0.000 0.423 191 L N 5.050 126.300 121.223 0.045 0.000 2.305 191 L HA 0.458 4.799 4.340 0.000 0.000 0.284 191 L C -2.209 174.799 176.870 0.230 0.000 1.013 191 L CA -1.792 53.111 54.840 0.105 0.000 0.819 191 L CB 1.704 43.809 42.059 0.077 0.000 1.227 191 L HN 0.225 nan 8.230 nan 0.000 0.417 192 P HA 0.040 nan 4.420 nan 0.000 0.261 192 P C 0.995 178.240 177.300 -0.092 0.000 1.183 192 P CA -0.094 62.969 63.100 -0.062 0.000 0.761 192 P CB 0.560 32.231 31.700 -0.049 0.000 0.785 193 M N 2.693 122.184 119.600 -0.181 0.000 2.149 193 M HA -0.176 4.304 4.480 0.000 0.000 0.261 193 M C 1.681 177.944 176.300 -0.061 0.000 1.064 193 M CA 1.964 57.214 55.300 -0.084 0.000 1.102 193 M CB -1.114 31.429 32.600 -0.094 0.000 1.369 193 M HN 0.437 nan 8.290 nan 0.000 0.408 194 Q N -1.406 118.339 119.800 -0.091 0.000 2.466 194 Q HA -0.037 4.303 4.340 0.000 0.000 0.210 194 Q C 0.817 176.799 176.000 -0.031 0.000 0.961 194 Q CA 0.656 56.426 55.803 -0.055 0.000 0.953 194 Q CB -0.328 28.372 28.738 -0.064 0.000 1.011 194 Q HN 0.404 nan 8.270 nan 0.000 0.516 195 M N 0.897 120.482 119.600 -0.025 0.000 2.412 195 M HA 0.232 4.712 4.480 0.000 0.000 0.315 195 M C 0.032 176.338 176.300 0.010 0.000 1.092 195 M CA -0.325 54.970 55.300 -0.009 0.000 0.974 195 M CB 0.968 33.560 32.600 -0.015 0.000 1.437 195 M HN 0.091 nan 8.290 nan 0.000 0.524 196 V N -1.123 118.804 119.914 0.022 0.000 3.074 196 V HA 0.858 4.978 4.120 0.000 0.000 0.314 196 V C -0.930 175.199 176.094 0.059 0.000 1.117 196 V CA -0.989 61.340 62.300 0.047 0.000 1.014 196 V CB 2.830 34.689 31.823 0.060 0.000 1.057 196 V HN 0.185 nan 8.190 nan 0.000 0.438 197 K N 2.190 122.643 120.400 0.090 0.000 2.559 197 K HA 0.624 4.944 4.320 0.000 0.000 0.249 197 K C -1.290 175.365 176.600 0.091 0.000 0.958 197 K CA -0.471 55.871 56.287 0.092 0.000 0.901 197 K CB 1.261 33.834 32.500 0.122 0.000 1.124 197 K HN 0.766 nan 8.250 nan 0.000 0.437 198 V N 5.662 125.615 119.914 0.066 0.000 2.439 198 V HA 0.204 4.324 4.120 0.000 0.000 0.271 198 V C 0.232 176.356 176.094 0.051 0.000 1.040 198 V CA -0.129 62.207 62.300 0.060 0.000 1.002 198 V CB 0.576 32.429 31.823 0.050 0.000 1.000 198 V HN 0.741 nan 8.190 nan 0.000 0.477 199 Q N 2.559 122.390 119.800 0.052 0.000 2.385 199 Q HA 0.369 4.710 4.340 0.000 0.000 0.262 199 Q C 1.330 177.349 176.000 0.032 0.000 1.050 199 Q CA -0.173 55.653 55.803 0.038 0.000 0.903 199 Q CB 1.428 30.188 28.738 0.036 0.000 1.325 199 Q HN 0.758 nan 8.270 nan 0.000 0.485 200 S N 0.324 116.038 115.700 0.024 0.000 2.399 200 S HA -0.149 4.321 4.470 0.000 0.000 0.231 200 S C 0.994 175.608 174.600 0.023 0.000 1.022 200 S CA 1.706 59.918 58.200 0.021 0.000 0.983 200 S CB -0.255 62.955 63.200 0.015 0.000 0.803 200 S HN 0.771 nan 8.310 nan 0.000 0.480 201 N N 1.449 120.163 118.700 0.023 0.000 2.170 201 N HA 0.188 4.928 4.740 0.000 0.000 0.222 201 N C 0.018 175.546 175.510 0.029 0.000 1.218 201 N CA -0.424 52.640 53.050 0.023 0.000 0.889 201 N CB 0.203 38.700 38.487 0.016 0.000 1.083 201 N HN 0.817 nan 8.380 nan 0.000 0.520 202 R N -2.257 118.266 120.500 0.039 0.000 2.780 202 R HA 0.482 4.822 4.340 0.000 0.000 0.280 202 R C -2.239 174.104 176.300 0.070 0.000 1.016 202 R CA -0.883 55.248 56.100 0.051 0.000 0.854 202 R CB 0.426 30.761 30.300 0.058 0.000 1.293 202 R HN -0.202 nan 8.270 nan 0.000 0.483 203 V N 1.537 121.499 119.914 0.080 0.000 2.378 203 V HA 0.342 4.462 4.120 0.000 0.000 0.288 203 V C -1.004 175.168 176.094 0.130 0.000 1.016 203 V CA -0.630 61.729 62.300 0.098 0.000 0.840 203 V CB 1.055 32.929 31.823 0.084 0.000 0.994 203 V HN 0.720 nan 8.190 nan 0.000 0.431 204 H N 3.935 123.039 119.070 0.057 0.000 2.467 204 H HA 0.659 5.215 4.556 0.000 0.000 0.326 204 H C -0.836 174.547 175.328 0.091 0.000 1.094 204 H CA -0.357 55.731 56.048 0.066 0.000 1.253 204 H CB 1.742 31.531 29.762 0.046 0.000 1.439 204 H HN 0.379 nan 8.280 nan 0.000 0.479 205 V N 6.967 126.632 119.914 -0.415 0.000 2.284 205 V HA 0.059 4.179 4.120 0.000 0.000 0.274 205 V C 1.245 177.161 176.094 -0.297 0.000 1.023 205 V CA -0.680 61.512 62.300 -0.179 0.000 0.808 205 V CB 0.861 32.739 31.823 0.092 0.000 1.035 205 V HN 0.920 nan 8.190 nan 0.000 0.445 206 N N 4.181 122.790 118.700 -0.153 0.000 2.166 206 N HA -0.160 4.580 4.740 0.000 0.000 0.186 206 N C 1.786 177.292 175.510 -0.008 0.000 1.019 206 N CA 1.631 54.676 53.050 -0.010 0.000 0.856 206 N CB 0.386 38.940 38.487 0.111 0.000 0.993 206 N HN 0.721 nan 8.380 nan 0.000 0.426 207 A N 0.293 123.097 122.820 -0.026 0.000 2.070 207 A HA 0.053 4.373 4.320 0.000 0.000 0.220 207 A C 0.542 178.100 177.584 -0.043 0.000 1.159 207 A CA 0.732 52.747 52.037 -0.038 0.000 0.656 207 A CB 0.049 19.018 19.000 -0.051 0.000 0.800 207 A HN 0.250 nan 8.150 nan 0.000 0.453 208 L N -0.586 120.623 121.223 -0.024 0.000 2.388 208 L HA 0.426 4.766 4.340 0.000 0.000 0.264 208 L C 0.216 177.182 176.870 0.160 0.000 0.998 208 L CA -0.416 54.436 54.840 0.020 0.000 0.817 208 L CB 1.963 43.938 42.059 -0.141 0.000 1.338 208 L HN 0.180 nan 8.230 nan 0.000 0.414 209 S N -0.495 115.303 115.700 0.164 0.000 2.616 209 S HA 0.333 4.803 4.470 0.000 0.000 0.277 209 S C 1.260 176.023 174.600 0.272 0.000 1.234 209 S CA 0.028 58.328 58.200 0.168 0.000 1.028 209 S CB 1.238 64.502 63.200 0.106 0.000 0.988 209 S HN 0.719 nan 8.310 nan 0.000 0.522 210 S N 1.135 116.928 115.700 0.154 0.000 2.389 210 S HA -0.305 4.165 4.470 0.000 0.000 0.231 210 S C 1.417 176.111 174.600 0.156 0.000 1.052 210 S CA 1.736 59.966 58.200 0.050 0.000 1.053 210 S CB -1.178 61.986 63.200 -0.061 0.000 0.886 210 S HN 0.921 nan 8.310 nan 0.000 0.456 211 D N 1.444 121.925 120.400 0.135 0.000 2.351 211 D HA -0.086 4.554 4.640 0.000 0.000 0.216 211 D C 1.768 178.174 176.300 0.176 0.000 0.968 211 D CA 0.725 54.800 54.000 0.125 0.000 0.899 211 D CB -0.317 40.534 40.800 0.085 0.000 0.907 211 D HN 0.509 nan 8.370 nan 0.000 0.514 212 L N -1.024 120.350 121.223 0.252 0.000 2.567 212 L HA 0.116 4.456 4.340 0.000 0.000 0.225 212 L C 1.777 178.817 176.870 0.284 0.000 1.119 212 L CA -0.226 54.766 54.840 0.253 0.000 0.871 212 L CB -0.184 41.985 42.059 0.184 0.000 1.036 212 L HN -0.176 nan 8.230 nan 0.000 0.459 213 F N 0.873 120.871 119.950 0.081 0.000 2.134 213 F HA -0.193 4.334 4.527 0.000 0.000 0.299 213 F C 2.629 178.410 175.800 -0.033 0.000 1.097 213 F CA 1.296 59.315 58.000 0.031 0.000 1.264 213 F CB -0.687 38.317 39.000 0.007 0.000 1.001 213 F HN 0.050 nan 8.300 nan 0.000 0.479 214 A N 0.049 122.969 122.820 0.167 0.000 1.978 214 A HA -0.109 4.211 4.320 0.000 0.000 0.220 214 A C 2.505 180.063 177.584 -0.044 0.000 1.170 214 A CA 1.741 53.807 52.037 0.048 0.000 0.636 214 A CB -1.572 17.456 19.000 0.047 0.000 0.810 214 A HN 0.401 nan 8.150 nan 0.000 0.448 215 G N -0.639 108.142 108.800 -0.031 0.000 2.598 215 G HA2 0.171 4.132 3.960 0.000 0.000 0.215 215 G HA3 0.171 4.132 3.960 0.000 0.000 0.215 215 G C 0.622 175.130 174.900 -0.653 0.000 1.131 215 G CA -0.056 44.962 45.100 -0.137 0.000 0.785 215 G HN 0.490 nan 8.290 nan 0.000 0.539 216 I N 1.950 122.072 120.570 -0.747 0.000 2.668 216 I HA 0.073 4.244 4.170 0.000 0.000 0.285 216 I C -1.863 173.874 176.117 -0.634 0.000 1.168 216 I CA -1.571 59.118 61.300 -1.019 0.000 1.424 216 I CB 0.852 38.531 38.000 -0.536 0.000 1.377 216 I HN -0.067 nan 8.210 nan 0.000 0.560 217 P HA -0.018 nan 4.420 nan 0.000 0.266 217 P C -0.298 176.804 177.300 -0.330 0.000 1.193 217 P CA 0.054 62.918 63.100 -0.393 0.000 0.770 217 P CB 0.393 31.869 31.700 -0.374 0.000 0.836 218 T N 0.002 114.397 114.554 -0.266 0.000 2.936 218 T HA 0.715 5.065 4.350 0.000 0.000 0.282 218 T C 0.275 174.838 174.700 -0.228 0.000 1.003 218 T CA -0.938 61.022 62.100 -0.232 0.000 1.005 218 T CB 0.643 69.409 68.868 -0.171 0.000 1.097 218 T HN 0.334 nan 8.240 nan 0.000 0.532 219 I N -1.010 119.431 120.570 -0.214 0.000 2.460 219 I HA 0.517 4.687 4.170 0.000 0.000 0.298 219 I C 1.001 177.049 176.117 -0.115 0.000 0.989 219 I CA -1.263 59.925 61.300 -0.188 0.000 1.173 219 I CB 1.773 39.633 38.000 -0.234 0.000 1.338 219 I HN 0.590 nan 8.210 nan 0.000 0.456 220 K N 2.332 122.678 120.400 -0.090 0.000 1.991 220 K HA -0.091 4.229 4.320 0.000 0.000 0.212 220 K C 1.068 177.650 176.600 -0.030 0.000 1.049 220 K CA 1.596 57.849 56.287 -0.057 0.000 0.932 220 K CB -0.150 32.322 32.500 -0.047 0.000 0.717 220 K HN 0.744 nan 8.250 nan 0.000 0.441 221 S N -0.034 115.661 115.700 -0.010 0.000 2.578 221 S HA 0.218 4.688 4.470 0.000 0.000 0.283 221 S C -2.273 172.367 174.600 0.067 0.000 1.195 221 S CA -1.777 56.436 58.200 0.022 0.000 1.050 221 S CB 1.318 64.535 63.200 0.029 0.000 1.012 221 S HN -0.126 nan 8.310 nan 0.000 0.511 222 P HA 0.131 nan 4.420 nan 0.000 0.245 222 P C 0.816 178.249 177.300 0.222 0.000 1.206 222 P CA 0.466 63.654 63.100 0.146 0.000 0.781 222 P CB 0.093 31.841 31.700 0.080 0.000 0.994 223 T N -4.016 110.613 114.554 0.124 0.000 3.044 223 T HA 0.198 4.549 4.350 0.000 0.000 0.260 223 T C 0.334 175.025 174.700 -0.014 0.000 1.019 223 T CA -0.263 61.819 62.100 -0.031 0.000 0.921 223 T CB -0.242 68.582 68.868 -0.073 0.000 1.053 223 T HN 0.234 nan 8.240 nan 0.000 0.533 224 E N -0.414 119.928 120.200 0.236 0.000 2.433 224 E HA 0.705 5.055 4.350 0.000 0.000 0.278 224 E C -1.944 174.833 176.600 0.295 0.000 0.976 224 E CA -1.294 55.263 56.400 0.262 0.000 0.793 224 E CB 2.231 31.988 29.700 0.095 0.000 1.311 224 E HN 0.007 nan 8.360 nan 0.000 0.460 225 V N 1.312 121.354 119.914 0.214 0.000 2.686 225 V HA 0.543 4.663 4.120 0.000 0.000 0.306 225 V C -0.557 175.534 176.094 -0.005 0.000 1.065 225 V CA 0.125 62.414 62.300 -0.018 0.000 0.894 225 V CB 1.965 33.643 31.823 -0.242 0.000 1.004 225 V HN 0.970 nan 8.190 nan 0.000 0.424 226 T N 3.997 118.522 114.554 -0.048 0.000 2.847 226 T HA 0.440 4.790 4.350 0.000 0.000 0.279 226 T C 1.261 175.947 174.700 -0.024 0.000 0.984 226 T CA -0.482 61.603 62.100 -0.024 0.000 0.988 226 T CB 1.248 70.095 68.868 -0.035 0.000 1.040 226 T HN 0.545 nan 8.240 nan 0.000 0.528 227 L N 0.614 121.839 121.223 0.003 0.000 2.083 227 L HA -0.001 4.339 4.340 0.000 0.000 0.209 227 L C 2.686 179.559 176.870 0.005 0.000 1.083 227 L CA 0.897 55.749 54.840 0.020 0.000 0.752 227 L CB -0.618 41.459 42.059 0.030 0.000 0.899 227 L HN 0.647 nan 8.230 nan 0.000 0.433 228 L N 0.024 121.237 121.223 -0.017 0.000 2.046 228 L HA -0.231 4.109 4.340 0.000 0.000 0.208 228 L C 2.490 179.278 176.870 -0.135 0.000 1.077 228 L CA 1.737 56.550 54.840 -0.046 0.000 0.747 228 L CB -0.177 41.847 42.059 -0.059 0.000 0.896 228 L HN 0.378 nan 8.230 nan 0.000 0.432 229 E N -0.362 119.749 120.200 -0.149 0.000 2.072 229 E HA -0.242 4.109 4.350 0.000 0.000 0.191 229 E C 1.966 178.449 176.600 -0.194 0.000 0.985 229 E CA 1.157 57.428 56.400 -0.215 0.000 0.801 229 E CB -0.037 29.529 29.700 -0.223 0.000 0.750 229 E HN 0.558 nan 8.360 nan 0.000 0.452 230 E N 0.807 120.938 120.200 -0.115 0.000 2.085 230 E HA -0.219 4.132 4.350 0.000 0.000 0.194 230 E C 1.686 178.309 176.600 0.038 0.000 0.994 230 E CA 1.308 57.701 56.400 -0.012 0.000 0.801 230 E CB -0.047 29.727 29.700 0.124 0.000 0.743 230 E HN 0.164 nan 8.360 nan 0.000 0.453 231 D N 0.304 120.723 120.400 0.032 0.000 2.117 231 D HA -0.114 4.526 4.640 0.000 0.000 0.197 231 D C 1.740 178.085 176.300 0.076 0.000 0.987 231 D CA 1.118 55.173 54.000 0.091 0.000 0.829 231 D CB 0.135 41.024 40.800 0.150 0.000 0.961 231 D HN -0.000 nan 8.370 nan 0.000 0.460 232 K N -0.190 120.141 120.400 -0.115 0.000 2.097 232 K HA -0.065 4.255 4.320 0.000 0.000 0.206 232 K C 2.172 178.713 176.600 -0.099 0.000 1.049 232 K CA 0.721 56.838 56.287 -0.284 0.000 0.933 232 K CB -0.007 32.110 32.500 -0.638 0.000 0.717 232 K HN 0.234 nan 8.250 nan 0.000 0.442 233 I N 0.622 121.126 120.570 -0.110 0.000 2.163 233 I HA -0.332 3.838 4.170 0.000 0.000 0.240 233 I C 2.388 178.546 176.117 0.068 0.000 1.081 233 I CA 0.991 62.248 61.300 -0.072 0.000 1.353 233 I CB -0.344 37.562 38.000 -0.156 0.000 1.054 233 I HN 0.244 nan 8.210 nan 0.000 0.407 234 C N 0.847 120.210 119.300 0.103 0.000 2.440 234 C HA -0.053 4.407 4.460 0.000 0.000 0.278 234 C C 2.961 178.020 174.990 0.115 0.000 1.295 234 C CA 0.869 59.958 59.018 0.117 0.000 1.738 234 C CB -1.718 26.090 27.740 0.113 0.000 1.987 234 C HN 0.671 nan 8.230 nan 0.000 0.492 235 G N -1.003 107.886 108.800 0.149 0.000 2.418 235 G HA2 -0.287 3.674 3.960 0.000 0.000 0.217 235 G HA3 -0.287 3.674 3.960 0.000 0.000 0.217 235 G C 1.404 176.410 174.900 0.177 0.000 1.158 235 G CA 1.048 46.254 45.100 0.178 0.000 0.771 235 G HN 0.573 nan 8.290 nan 0.000 0.545 236 Y N 1.229 121.566 120.300 0.062 0.000 2.145 236 Y HA -0.145 4.406 4.550 0.000 0.000 0.286 236 Y C 2.852 178.752 175.900 -0.001 0.000 1.145 236 Y CA 1.761 59.880 58.100 0.033 0.000 1.148 236 Y CB -0.328 38.115 38.460 -0.028 0.000 0.981 236 Y HN 0.040 nan 8.280 nan 0.000 0.507 237 V N 0.447 120.470 119.914 0.181 0.000 2.295 237 V HA -0.326 3.794 4.120 0.000 0.000 0.246 237 V C 2.689 178.761 176.094 -0.036 0.000 1.049 237 V CA 1.878 64.205 62.300 0.045 0.000 1.024 237 V CB -1.652 30.193 31.823 0.036 0.000 0.648 237 V HN 0.562 nan 8.190 nan 0.000 0.447 238 A N 0.673 123.489 122.820 -0.006 0.000 1.933 238 A HA -0.101 4.219 4.320 0.000 0.000 0.218 238 A C 2.400 179.950 177.584 -0.056 0.000 1.175 238 A CA 1.830 53.851 52.037 -0.025 0.000 0.628 238 A CB -1.254 17.743 19.000 -0.004 0.000 0.814 238 A HN 0.558 nan 8.150 nan 0.000 0.444 239 G N -0.655 108.117 108.800 -0.046 0.000 2.501 239 G HA2 0.008 3.968 3.960 0.000 0.000 0.220 239 G HA3 0.008 3.968 3.960 0.000 0.000 0.220 239 G C 1.365 176.221 174.900 -0.075 0.000 1.114 239 G CA 1.185 46.267 45.100 -0.031 0.000 0.757 239 G HN 0.711 nan 8.290 nan 0.000 0.559 240 G N 0.834 109.560 108.800 -0.124 0.000 2.443 240 G HA2 -0.092 3.868 3.960 0.000 0.000 0.219 240 G HA3 -0.092 3.868 3.960 0.000 0.000 0.219 240 G C 1.728 176.574 174.900 -0.089 0.000 1.131 240 G CA 0.522 45.558 45.100 -0.106 0.000 0.775 240 G HN 0.447 nan 8.290 nan 0.000 0.547 241 L N -0.425 120.737 121.223 -0.101 0.000 2.081 241 L HA -0.113 4.227 4.340 0.000 0.000 0.212 241 L C 2.835 179.624 176.870 -0.135 0.000 1.080 241 L CA 1.612 56.396 54.840 -0.093 0.000 0.754 241 L CB -0.283 41.725 42.059 -0.085 0.000 0.893 241 L HN 0.318 nan 8.230 nan 0.000 0.433 242 M N -1.592 117.860 119.600 -0.247 0.000 2.257 242 M HA -0.114 4.366 4.480 0.000 0.000 0.260 242 M C 2.072 178.177 176.300 -0.325 0.000 1.102 242 M CA 1.373 56.452 55.300 -0.368 0.000 1.169 242 M CB 0.039 32.243 32.600 -0.660 0.000 1.323 242 M HN 0.029 nan 8.290 nan 0.000 0.447 243 Y N 0.105 120.371 120.300 -0.057 0.000 2.616 243 Y HA 0.157 4.708 4.550 0.000 0.000 0.296 243 Y C 1.976 177.845 175.900 -0.052 0.000 1.154 243 Y CA 0.764 58.829 58.100 -0.058 0.000 1.325 243 Y CB -0.787 37.623 38.460 -0.083 0.000 1.007 243 Y HN 0.367 nan 8.280 nan 0.000 0.542 244 A N -1.019 121.829 122.820 0.047 0.000 2.470 244 A HA 0.573 4.893 4.320 0.000 0.000 0.251 244 A C 2.132 179.730 177.584 0.023 0.000 1.245 244 A CA 0.482 52.540 52.037 0.035 0.000 0.932 244 A CB -0.498 18.511 19.000 0.015 0.000 1.037 244 A HN 0.223 nan 8.150 nan 0.000 0.522 245 A N 1.628 124.452 122.820 0.006 0.000 1.948 245 A HA -0.086 4.234 4.320 0.000 0.000 0.220 245 A C 0.104 177.699 177.584 0.018 0.000 1.177 245 A CA 2.145 54.184 52.037 0.002 0.000 0.636 245 A CB -1.488 17.501 19.000 -0.018 0.000 0.815 245 A HN 0.430 nan 8.150 nan 0.000 0.449 246 P HA -0.114 nan 4.420 nan 0.000 0.218 246 P C 0.892 178.211 177.300 0.031 0.000 1.149 246 P CA 1.356 64.473 63.100 0.029 0.000 0.817 246 P CB -0.009 31.712 31.700 0.035 0.000 0.785 247 K N -1.177 119.245 120.400 0.037 0.000 2.404 247 K HA 0.068 4.389 4.320 0.000 0.000 0.194 247 K C 0.921 177.548 176.600 0.046 0.000 1.023 247 K CA -0.173 56.139 56.287 0.042 0.000 1.094 247 K CB 0.138 32.667 32.500 0.049 0.000 0.841 247 K HN 0.002 nan 8.250 nan 0.000 0.523 248 R N 2.514 123.039 120.500 0.042 0.000 2.242 248 R HA 0.072 4.412 4.340 0.000 0.000 0.334 248 R C -0.710 175.618 176.300 0.047 0.000 1.071 248 R CA -0.170 55.960 56.100 0.050 0.000 0.922 248 R CB 0.357 30.682 30.300 0.042 0.000 1.023 248 R HN -0.114 nan 8.270 nan 0.000 0.458 249 K N 2.324 122.758 120.400 0.056 0.000 2.258 249 K HA 0.043 4.364 4.320 0.000 0.000 0.264 249 K C 0.340 176.963 176.600 0.038 0.000 1.007 249 K CA -0.006 56.308 56.287 0.044 0.000 0.941 249 K CB 0.816 33.343 32.500 0.046 0.000 0.966 249 K HN 0.809 nan 8.250 nan 0.000 0.480 250 S N 0.366 116.080 115.700 0.025 0.000 2.563 250 S HA -0.050 4.420 4.470 0.000 0.000 0.269 250 S C 1.422 176.029 174.600 0.011 0.000 1.364 250 S CA -0.700 57.510 58.200 0.016 0.000 1.010 250 S CB 0.584 63.790 63.200 0.011 0.000 0.877 250 S HN 0.343 nan 8.310 nan 0.000 0.549 251 V N 1.528 121.444 119.914 0.004 0.000 2.427 251 V HA -0.105 4.015 4.120 0.000 0.000 0.248 251 V C 2.486 178.572 176.094 -0.012 0.000 1.051 251 V CA 1.596 63.892 62.300 -0.007 0.000 1.048 251 V CB -0.930 30.889 31.823 -0.006 0.000 0.666 251 V HN 0.799 nan 8.190 nan 0.000 0.456 252 V N 0.327 120.237 119.914 -0.006 0.000 2.427 252 V HA -0.170 3.950 4.120 0.000 0.000 0.248 252 V C 2.551 178.641 176.094 -0.007 0.000 1.051 252 V CA 2.071 64.367 62.300 -0.007 0.000 1.048 252 V CB -0.266 31.555 31.823 -0.003 0.000 0.666 252 V HN 0.492 nan 8.190 nan 0.000 0.456 253 A N -0.055 122.763 122.820 -0.002 0.000 1.898 253 A HA 0.001 4.321 4.320 0.000 0.000 0.216 253 A C 2.418 179.999 177.584 -0.005 0.000 1.181 253 A CA 1.960 53.998 52.037 0.001 0.000 0.620 253 A CB -0.982 18.024 19.000 0.010 0.000 0.819 253 A HN 0.822 nan 8.150 nan 0.000 0.442 254 A N -0.826 121.985 122.820 -0.014 0.000 1.969 254 A HA -0.084 4.236 4.320 0.000 0.000 0.218 254 A C 2.210 179.764 177.584 -0.051 0.000 1.169 254 A CA 1.688 53.700 52.037 -0.041 0.000 0.635 254 A CB -0.509 18.445 19.000 -0.077 0.000 0.810 254 A HN 0.599 nan 8.150 nan 0.000 0.445 255 M N -1.041 118.537 119.600 -0.037 0.000 2.296 255 M HA -0.004 4.476 4.480 0.000 0.000 0.265 255 M C -0.004 176.282 176.300 -0.023 0.000 1.064 255 M CA 0.862 56.142 55.300 -0.032 0.000 1.109 255 M CB -0.191 32.395 32.600 -0.023 0.000 1.396 255 M HN 0.278 nan 8.290 nan 0.000 0.430 256 L N 0.000 121.213 121.223 -0.016 0.000 2.949 256 L HA 0.000 4.340 4.340 0.000 0.000 0.249 256 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 256 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 256 L HN 0.000 nan 8.230 nan 0.000 0.502