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 1bqu_1_B DATA FIRST_RESID 1 DATA SEQUENCE PGSSGLPPEK PKNLScIVNE GKKMRcEWDG GRETHLETNF TLKSEWATHK DATA SEQUENCE FADcKAKRDT PTScTVDYST VYFVNIEVWV EAENALGKVT SDHINFDPVY DATA SEQUENCE KVKPNPPHNL SVINSEELSS ILKLTWTNPS IKSVIILKYN IQYRTKDAST DATA SEQUENCE WSQIPPEDTA STRSSFTVQD LKPFTEYVFR IRCMKEDGKG YWSDWSEEAS DATA SEQUENCE GITYEDRPSK EPSFW 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.270 177.300 -0.050 0.000 1.155 1 P CA 0.000 63.085 63.100 -0.025 0.000 0.800 1 P CB 0.000 31.693 31.700 -0.011 0.000 0.726 2 G N 0.298 109.060 108.800 -0.063 0.000 2.572 2 G HA2 0.095 4.053 3.960 -0.003 0.000 0.216 2 G HA3 0.095 4.053 3.960 -0.003 0.000 0.216 2 G C 0.608 175.438 174.900 -0.118 0.000 1.133 2 G CA 0.577 45.635 45.100 -0.070 0.000 0.791 2 G HN 0.393 nan 8.290 nan 0.000 0.538 3 S N -0.458 115.116 115.700 -0.210 0.000 2.614 3 S HA 0.431 4.899 4.470 -0.003 0.000 0.265 3 S C 0.290 174.736 174.600 -0.256 0.000 1.303 3 S CA -0.342 57.628 58.200 -0.383 0.000 1.000 3 S CB 1.547 64.132 63.200 -1.026 0.000 0.935 3 S HN 0.169 nan 8.310 nan 0.000 0.551 4 S N 0.640 116.222 115.700 -0.197 0.000 2.480 4 S HA 0.568 5.037 4.470 -0.003 0.000 0.286 4 S C 0.413 175.037 174.600 0.039 0.000 1.180 4 S CA -0.790 57.378 58.200 -0.053 0.000 1.075 4 S CB 0.266 63.455 63.200 -0.018 0.000 0.996 4 S HN 0.823 nan 8.310 nan 0.000 0.487 5 G N 3.523 112.354 108.800 0.051 0.000 2.491 5 G HA2 0.507 4.465 3.960 -0.003 0.000 0.242 5 G HA3 0.507 4.465 3.960 -0.003 0.000 0.242 5 G C -0.920 174.027 174.900 0.078 0.000 1.266 5 G CA -0.259 44.894 45.100 0.089 0.000 0.844 5 G HN 0.714 nan 8.290 nan 0.000 0.571 6 L N 2.115 123.386 121.223 0.080 0.000 2.393 6 L HA 0.402 4.741 4.340 -0.003 0.000 0.260 6 L C -2.327 174.563 176.870 0.033 0.000 1.002 6 L CA -2.067 52.806 54.840 0.055 0.000 0.818 6 L CB 3.185 45.283 42.059 0.065 0.000 1.369 6 L HN 0.329 nan 8.230 nan 0.000 0.412 7 P HA 0.235 nan 4.420 nan 0.000 0.274 7 P C -2.632 174.675 177.300 0.011 0.000 1.246 7 P CA -1.326 61.781 63.100 0.011 0.000 0.795 7 P CB 0.019 31.727 31.700 0.013 0.000 1.006 8 P HA 0.156 nan 4.420 nan 0.000 0.276 8 P C -0.425 176.900 177.300 0.042 0.000 1.230 8 P CA 0.090 63.192 63.100 0.003 0.000 0.776 8 P CB 0.411 32.075 31.700 -0.060 0.000 0.888 9 E N 1.693 121.940 120.200 0.079 0.000 2.366 9 E HA 0.057 4.405 4.350 -0.003 0.000 0.266 9 E C 0.216 176.881 176.600 0.109 0.000 1.051 9 E CA -0.612 55.840 56.400 0.086 0.000 0.884 9 E CB 0.662 30.419 29.700 0.095 0.000 1.006 9 E HN 0.307 nan 8.360 nan 0.000 0.417 10 K N 3.613 124.066 120.400 0.088 0.000 2.453 10 K HA 0.056 4.374 4.320 -0.003 0.000 0.280 10 K C -2.346 174.328 176.600 0.124 0.000 1.045 10 K CA -1.256 55.086 56.287 0.092 0.000 1.059 10 K CB 0.198 32.740 32.500 0.071 0.000 0.901 10 K HN 0.094 nan 8.250 nan 0.000 0.475 11 P HA -0.044 nan 4.420 nan 0.000 0.265 11 P C -1.272 176.109 177.300 0.135 0.000 1.193 11 P CA 0.236 63.436 63.100 0.167 0.000 0.765 11 P CB 0.562 32.286 31.700 0.039 0.000 0.823 12 K N 1.138 121.636 120.400 0.164 0.000 2.433 12 K HA 0.522 4.841 4.320 -0.003 0.000 0.252 12 K C -0.530 176.161 176.600 0.153 0.000 1.015 12 K CA -0.982 55.385 56.287 0.134 0.000 0.860 12 K CB 0.869 33.431 32.500 0.103 0.000 1.359 12 K HN 0.084 nan 8.250 nan 0.000 0.452 13 N N -0.029 118.744 118.700 0.121 0.000 2.740 13 N HA -0.178 4.560 4.740 -0.003 0.000 0.248 13 N C -0.975 174.623 175.510 0.147 0.000 1.062 13 N CA 0.560 53.677 53.050 0.111 0.000 0.704 13 N CB -1.264 37.274 38.487 0.085 0.000 0.968 13 N HN 0.640 nan 8.380 nan 0.000 0.547 14 L N 0.716 122.041 121.223 0.170 0.000 2.410 14 L HA 0.443 4.781 4.340 -0.003 0.000 0.273 14 L C 0.474 177.433 176.870 0.148 0.000 1.152 14 L CA 0.074 55.039 54.840 0.208 0.000 0.855 14 L CB 0.876 43.046 42.059 0.185 0.000 1.129 14 L HN 0.342 nan 8.230 nan 0.000 0.463 15 S N 3.953 119.736 115.700 0.138 0.000 2.537 15 S HA 0.750 5.218 4.470 -0.003 0.000 0.270 15 S C -0.924 173.698 174.600 0.037 0.000 1.142 15 S CA -0.925 57.310 58.200 0.059 0.000 0.870 15 S CB 0.918 64.157 63.200 0.065 0.000 1.112 15 S HN 0.745 nan 8.310 nan 0.000 0.466 16 c N 2.258 120.818 118.600 -0.067 0.000 2.667 16 c HA 0.862 5.430 4.570 -0.003 0.000 0.323 16 c C -0.351 173.707 174.090 -0.054 0.000 1.214 16 c CA -0.734 55.566 56.329 -0.047 0.000 1.721 16 c CB 0.845 43.379 42.510 0.040 0.000 2.275 16 c HN 0.979 nan 8.230 nan 0.000 0.491 17 I N 1.253 121.776 120.570 -0.079 0.000 2.607 17 I HA 0.540 4.709 4.170 -0.003 0.000 0.290 17 I C -1.464 174.611 176.117 -0.069 0.000 1.129 17 I CA -0.336 60.880 61.300 -0.141 0.000 1.042 17 I CB 1.646 39.325 38.000 -0.535 0.000 1.242 17 I HN 0.426 nan 8.210 nan 0.000 0.421 18 V N 7.346 127.270 119.914 0.017 0.000 2.275 18 V HA 0.347 4.465 4.120 -0.003 0.000 0.272 18 V C 0.069 176.171 176.094 0.013 0.000 1.028 18 V CA -0.750 61.563 62.300 0.022 0.000 0.810 18 V CB 0.837 32.719 31.823 0.098 0.000 1.043 18 V HN 0.639 nan 8.190 nan 0.000 0.453 19 N N 3.642 122.317 118.700 -0.042 0.000 2.497 19 N HA 0.065 4.803 4.740 -0.003 0.000 0.268 19 N C 0.281 175.789 175.510 -0.003 0.000 1.171 19 N CA -0.083 52.944 53.050 -0.038 0.000 0.948 19 N CB 1.295 39.741 38.487 -0.068 0.000 1.069 19 N HN 0.740 nan 8.380 nan 0.000 0.460 20 E N 0.778 120.988 120.200 0.016 0.000 2.652 20 E HA -0.085 4.263 4.350 -0.003 0.000 0.255 20 E C 0.944 177.556 176.600 0.019 0.000 0.952 20 E CA 0.735 57.156 56.400 0.036 0.000 0.947 20 E CB 0.050 29.764 29.700 0.024 0.000 0.912 20 E HN 0.808 nan 8.360 nan 0.000 0.489 21 G N 3.724 112.545 108.800 0.035 0.000 2.184 21 G HA2 -0.252 3.707 3.960 -0.003 0.000 0.264 21 G HA3 -0.252 3.707 3.960 -0.003 0.000 0.264 21 G C -0.035 174.855 174.900 -0.017 0.000 0.975 21 G CA 0.612 45.719 45.100 0.012 0.000 0.642 21 G HN 0.464 nan 8.290 nan 0.000 0.536 22 K N 0.247 120.629 120.400 -0.030 0.000 2.238 22 K HA 0.560 4.879 4.320 -0.003 0.000 0.239 22 K C 0.432 176.978 176.600 -0.091 0.000 0.987 22 K CA -0.808 55.443 56.287 -0.060 0.000 0.857 22 K CB 1.291 33.753 32.500 -0.063 0.000 1.154 22 K HN 0.245 nan 8.250 nan 0.000 0.439 23 K N 0.886 121.211 120.400 -0.126 0.000 2.202 23 K HA 0.200 4.518 4.320 -0.003 0.000 0.264 23 K C 0.560 177.044 176.600 -0.194 0.000 1.010 23 K CA -0.290 55.879 56.287 -0.196 0.000 0.940 23 K CB 0.625 32.983 32.500 -0.236 0.000 0.983 23 K HN 0.480 nan 8.250 nan 0.000 0.475 24 M N 2.630 122.084 119.600 -0.244 0.000 2.251 24 M HA -0.036 4.443 4.480 -0.003 0.000 0.343 24 M C -0.112 176.099 176.300 -0.147 0.000 1.245 24 M CA 0.769 55.970 55.300 -0.164 0.000 1.061 24 M CB 0.364 32.879 32.600 -0.140 0.000 1.723 24 M HN 0.517 nan 8.290 nan 0.000 0.449 25 R N 4.467 124.912 120.500 -0.092 0.000 2.561 25 R HA 0.589 4.927 4.340 -0.003 0.000 0.297 25 R C -2.051 174.231 176.300 -0.029 0.000 0.969 25 R CA -0.716 55.336 56.100 -0.079 0.000 0.879 25 R CB 1.375 31.607 30.300 -0.114 0.000 1.178 25 R HN 0.866 nan 8.270 nan 0.000 0.445 26 c N 3.057 121.683 118.600 0.043 0.000 2.456 26 c HA 0.598 5.166 4.570 -0.003 0.000 0.325 26 c C -0.654 173.505 174.090 0.116 0.000 1.217 26 c CA -0.831 55.580 56.329 0.138 0.000 1.687 26 c CB 1.488 44.154 42.510 0.260 0.000 2.270 26 c HN 0.752 nan 8.230 nan 0.000 0.499 27 E N 0.822 121.064 120.200 0.070 0.000 2.263 27 E HA 0.651 4.999 4.350 -0.003 0.000 0.264 27 E C -0.986 175.696 176.600 0.137 0.000 0.923 27 E CA -0.235 56.081 56.400 -0.141 0.000 0.802 27 E CB 2.434 32.030 29.700 -0.174 0.000 1.228 27 E HN 0.870 nan 8.360 nan 0.000 0.417 28 W N -0.335 120.903 121.300 -0.103 0.000 2.989 28 W HA 0.411 5.069 4.660 -0.003 0.000 0.344 28 W C -1.529 174.920 176.519 -0.118 0.000 1.233 28 W CA -0.869 56.425 57.345 -0.085 0.000 1.187 28 W CB 0.376 29.795 29.460 -0.070 0.000 1.443 28 W HN 0.230 nan 8.180 nan 0.000 0.573 29 D N 0.251 120.762 120.400 0.186 0.000 2.329 29 D HA 0.373 5.011 4.640 -0.003 0.000 0.232 29 D C 1.122 177.539 176.300 0.195 0.000 1.088 29 D CA -0.013 54.030 54.000 0.073 0.000 0.835 29 D CB 1.728 42.567 40.800 0.065 0.000 1.078 29 D HN 0.725 nan 8.370 nan 0.000 0.495 30 G N 2.528 111.383 108.800 0.093 0.000 2.534 30 G HA2 0.353 4.311 3.960 -0.003 0.000 0.217 30 G HA3 0.353 4.311 3.960 -0.003 0.000 0.217 30 G C 0.950 176.007 174.900 0.262 0.000 1.128 30 G CA 0.457 45.697 45.100 0.233 0.000 0.784 30 G HN 1.006 nan 8.290 nan 0.000 0.542 31 G N 0.110 108.997 108.800 0.144 0.000 2.545 31 G HA2 -0.133 3.825 3.960 -0.003 0.000 0.216 31 G HA3 -0.133 3.825 3.960 -0.003 0.000 0.216 31 G C 0.144 175.092 174.900 0.080 0.000 1.314 31 G CA -0.193 44.974 45.100 0.112 0.000 0.906 31 G HN 1.018 nan 8.290 nan 0.000 0.563 32 R N 0.286 120.823 120.500 0.061 0.000 2.694 32 R HA 0.551 4.889 4.340 -0.003 0.000 0.268 32 R C 0.260 176.561 176.300 0.003 0.000 1.061 32 R CA 0.219 56.336 56.100 0.028 0.000 1.133 32 R CB 0.601 30.918 30.300 0.027 0.000 1.020 32 R HN 0.697 nan 8.270 nan 0.000 0.475 33 E N 1.181 121.341 120.200 -0.066 0.000 2.417 33 E HA -0.054 4.295 4.350 -0.003 0.000 0.261 33 E C 0.314 176.767 176.600 -0.244 0.000 1.000 33 E CA 0.568 56.855 56.400 -0.188 0.000 0.919 33 E CB 1.002 30.501 29.700 -0.334 0.000 0.955 33 E HN 0.729 nan 8.360 nan 0.000 0.455 34 T N 1.338 115.793 114.554 -0.166 0.000 3.037 34 T HA 0.013 4.362 4.350 -0.003 0.000 0.251 34 T C 0.352 175.057 174.700 0.009 0.000 1.079 34 T CA 0.502 62.568 62.100 -0.058 0.000 1.067 34 T CB -0.233 68.631 68.868 -0.007 0.000 0.948 34 T HN 0.688 nan 8.240 nan 0.000 0.496 35 H N 0.127 119.214 119.070 0.029 0.000 3.211 35 H HA -0.110 4.444 4.556 -0.003 0.000 0.240 35 H C 0.324 175.661 175.328 0.015 0.000 1.148 35 H CA 1.246 57.307 56.048 0.022 0.000 1.160 35 H CB -1.907 27.865 29.762 0.018 0.000 1.232 35 H HN 0.437 nan 8.280 nan 0.000 0.321 36 L N 0.713 121.982 121.223 0.077 0.000 3.168 36 L HA 0.111 4.450 4.340 -0.003 0.000 0.277 36 L C 0.301 177.180 176.870 0.014 0.000 1.245 36 L CA -0.050 54.816 54.840 0.043 0.000 1.035 36 L CB 0.570 42.645 42.059 0.027 0.000 1.399 36 L HN -0.013 nan 8.230 nan 0.000 0.580 37 E N 0.639 120.851 120.200 0.020 0.000 2.273 37 E HA -0.158 4.190 4.350 -0.003 0.000 0.177 37 E C -0.055 176.531 176.600 -0.023 0.000 1.511 37 E CA 0.627 57.037 56.400 0.016 0.000 0.675 37 E CB -1.482 28.231 29.700 0.022 0.000 1.094 37 E HN 0.253 nan 8.360 nan 0.000 0.348 38 T N 2.179 116.696 114.554 -0.060 0.000 2.902 38 T HA 0.059 4.408 4.350 -0.003 0.000 0.301 38 T C 0.765 175.279 174.700 -0.310 0.000 1.012 38 T CA -0.001 61.958 62.100 -0.235 0.000 1.151 38 T CB 0.362 69.002 68.868 -0.381 0.000 0.946 38 T HN 0.164 nan 8.240 nan 0.000 0.542 39 N N 2.686 121.199 118.700 -0.311 0.000 2.426 39 N HA 0.282 5.020 4.740 -0.003 0.000 0.257 39 N C -1.045 174.291 175.510 -0.289 0.000 1.002 39 N CA -0.258 52.683 53.050 -0.181 0.000 0.942 39 N CB 0.725 39.162 38.487 -0.083 0.000 1.112 39 N HN 0.388 nan 8.380 nan 0.000 0.499 40 F N 0.755 120.760 119.950 0.091 0.000 2.420 40 F HA 0.301 4.826 4.527 -0.003 0.000 0.342 40 F C 0.802 176.618 175.800 0.026 0.000 1.113 40 F CA -0.395 57.658 58.000 0.089 0.000 1.059 40 F CB 1.676 40.879 39.000 0.340 0.000 1.128 40 F HN 0.128 nan 8.300 nan 0.000 0.475 41 T N 4.677 119.267 114.554 0.061 0.000 2.847 41 T HA 0.336 4.685 4.350 -0.003 0.000 0.291 41 T C -0.993 173.581 174.700 -0.210 0.000 0.998 41 T CA -0.470 61.603 62.100 -0.045 0.000 0.967 41 T CB 1.064 69.888 68.868 -0.074 0.000 0.954 41 T HN 0.367 nan 8.240 nan 0.000 0.441 42 L N 5.054 126.165 121.223 -0.187 0.000 2.315 42 L HA 0.424 4.763 4.340 -0.003 0.000 0.283 42 L C -0.206 176.448 176.870 -0.360 0.000 1.089 42 L CA 0.061 54.723 54.840 -0.296 0.000 0.833 42 L CB -0.012 41.990 42.059 -0.094 0.000 1.170 42 L HN 0.319 nan 8.230 nan 0.000 0.442 43 K N 3.783 123.774 120.400 -0.681 0.000 2.138 43 K HA 0.663 4.982 4.320 -0.003 0.000 0.263 43 K C -0.569 175.539 176.600 -0.820 0.000 0.965 43 K CA -0.404 55.331 56.287 -0.919 0.000 0.868 43 K CB 1.706 33.156 32.500 -1.750 0.000 1.083 43 K HN 0.723 nan 8.250 nan 0.000 0.443 44 S N 0.620 116.051 115.700 -0.449 0.000 2.550 44 S HA 0.644 5.113 4.470 -0.003 0.000 0.270 44 S C -1.265 173.367 174.600 0.053 0.000 1.145 44 S CA -0.942 57.176 58.200 -0.137 0.000 0.852 44 S CB 2.355 65.566 63.200 0.019 0.000 1.119 44 S HN 0.628 nan 8.310 nan 0.000 0.465 45 E N 0.675 121.003 120.200 0.213 0.000 2.388 45 E HA 0.351 4.699 4.350 -0.003 0.000 0.282 45 E C -1.880 174.929 176.600 0.348 0.000 1.026 45 E CA -0.960 55.560 56.400 0.200 0.000 0.820 45 E CB 0.424 30.173 29.700 0.082 0.000 1.226 45 E HN 0.536 nan 8.360 nan 0.000 0.432 46 W N 0.865 122.223 121.300 0.096 0.000 2.359 46 W HA 0.548 5.207 4.660 -0.001 0.000 0.344 46 W C 1.308 177.843 176.519 0.027 0.000 1.170 46 W CA -0.370 57.032 57.345 0.095 0.000 1.296 46 W CB 1.188 30.698 29.460 0.083 0.000 1.197 46 W HN 0.886 nan 8.180 nan 0.000 0.618 47 A N 0.723 123.695 122.820 0.254 0.000 2.125 47 A HA -0.138 4.180 4.320 -0.003 0.000 0.219 47 A C 1.535 179.197 177.584 0.129 0.000 1.156 47 A CA 2.109 54.231 52.037 0.141 0.000 0.671 47 A CB -0.830 18.219 19.000 0.081 0.000 0.794 47 A HN 0.562 nan 8.150 nan 0.000 0.459 48 T N -4.373 110.301 114.554 0.199 0.000 3.092 48 T HA 0.327 4.676 4.350 -0.003 0.000 0.258 48 T C 0.076 174.898 174.700 0.203 0.000 1.031 48 T CA 0.172 62.379 62.100 0.178 0.000 0.925 48 T CB -0.261 68.718 68.868 0.185 0.000 1.036 48 T HN 0.559 nan 8.240 nan 0.000 0.544 49 H N 0.075 119.126 119.070 -0.033 0.000 3.057 49 H HA 0.277 4.831 4.556 -0.003 0.000 0.308 49 H C -1.888 173.142 175.328 -0.496 0.000 1.276 49 H CA -0.655 55.203 56.048 -0.316 0.000 1.325 49 H CB 1.460 30.893 29.762 -0.548 0.000 1.963 49 H HN 0.053 nan 8.280 nan 0.000 0.524 50 K N 4.121 123.883 120.400 -1.062 0.000 2.293 50 K HA 0.246 4.564 4.320 -0.003 0.000 0.267 50 K C -0.697 175.240 176.600 -1.105 0.000 1.010 50 K CA -0.543 55.269 56.287 -0.793 0.000 0.875 50 K CB 1.035 33.295 32.500 -0.400 0.000 1.106 50 K HN 0.107 nan 8.250 nan 0.000 0.450 51 F N 1.280 120.857 119.950 -0.621 0.000 2.378 51 F HA 0.268 4.794 4.527 -0.003 0.000 0.319 51 F C 1.156 176.786 175.800 -0.282 0.000 1.155 51 F CA -0.629 57.055 58.000 -0.527 0.000 1.157 51 F CB 0.498 39.049 39.000 -0.749 0.000 1.252 51 F HN 0.458 nan 8.300 nan 0.000 0.550 52 A N 1.170 124.040 122.820 0.083 0.000 2.511 52 A HA 0.149 4.467 4.320 -0.003 0.000 0.242 52 A C -0.326 177.280 177.584 0.037 0.000 1.069 52 A CA -0.674 51.390 52.037 0.045 0.000 0.763 52 A CB -0.321 18.728 19.000 0.082 0.000 1.001 52 A HN 0.634 nan 8.150 nan 0.000 0.498 53 D N 0.417 120.800 120.400 -0.028 0.000 2.443 53 D HA 0.181 4.820 4.640 -0.003 0.000 0.239 53 D C -0.225 176.061 176.300 -0.023 0.000 1.136 53 D CA 0.331 54.294 54.000 -0.062 0.000 0.879 53 D CB 0.824 41.579 40.800 -0.075 0.000 1.195 53 D HN 0.484 nan 8.370 nan 0.000 0.443 54 c N 3.209 121.790 118.600 -0.031 0.000 2.264 54 c HA 0.314 4.882 4.570 -0.003 0.000 0.324 54 c C 0.059 174.168 174.090 0.032 0.000 1.267 54 c CA -0.754 55.578 56.329 0.004 0.000 1.618 54 c CB -0.638 41.876 42.510 0.008 0.000 2.278 54 c HN 0.334 nan 8.230 nan 0.000 0.499 55 K N 4.300 124.725 120.400 0.041 0.000 2.284 55 K HA 0.558 4.876 4.320 -0.003 0.000 0.287 55 K C 0.247 176.911 176.600 0.106 0.000 1.081 55 K CA 0.114 56.442 56.287 0.069 0.000 0.910 55 K CB 0.827 33.352 32.500 0.042 0.000 1.088 55 K HN 0.836 nan 8.250 nan 0.000 0.478 56 A N 4.618 127.554 122.820 0.194 0.000 2.520 56 A HA 0.080 4.399 4.320 -0.003 0.000 0.245 56 A C -0.172 177.488 177.584 0.127 0.000 1.072 56 A CA 0.098 52.254 52.037 0.198 0.000 0.761 56 A CB 0.020 19.234 19.000 0.357 0.000 1.004 56 A HN 0.744 nan 8.150 nan 0.000 0.499 57 K N 1.270 121.705 120.400 0.059 0.000 2.180 57 K HA 0.366 4.684 4.320 -0.003 0.000 0.251 57 K C 1.853 178.478 176.600 0.043 0.000 1.014 57 K CA 0.154 56.463 56.287 0.036 0.000 0.913 57 K CB 0.234 32.736 32.500 0.003 0.000 1.008 57 K HN 0.726 nan 8.250 nan 0.000 0.490 58 R N 1.631 122.151 120.500 0.034 0.000 2.083 58 R HA -0.177 4.162 4.340 -0.003 0.000 0.237 58 R C 1.613 177.923 176.300 0.017 0.000 1.137 58 R CA 2.332 58.454 56.100 0.036 0.000 0.951 58 R CB -1.371 28.945 30.300 0.026 0.000 0.851 58 R HN 0.696 nan 8.270 nan 0.000 0.434 59 D N 0.323 120.720 120.400 -0.004 0.000 2.117 59 D HA -0.074 4.564 4.640 -0.003 0.000 0.197 59 D C 0.684 176.955 176.300 -0.047 0.000 0.987 59 D CA 2.106 56.093 54.000 -0.023 0.000 0.829 59 D CB -0.123 40.659 40.800 -0.030 0.000 0.961 59 D HN 0.634 nan 8.370 nan 0.000 0.460 60 T N -1.409 113.108 114.554 -0.063 0.000 3.331 60 T HA 0.301 4.650 4.350 -0.003 0.000 0.381 60 T C -2.063 172.553 174.700 -0.141 0.000 1.656 60 T CA -1.480 60.545 62.100 -0.125 0.000 1.453 60 T CB 1.985 70.763 68.868 -0.149 0.000 1.066 60 T HN -0.098 nan 8.240 nan 0.000 0.655 61 P HA -0.031 nan 4.420 nan 0.000 0.226 61 P C 1.034 178.092 177.300 -0.403 0.000 1.153 61 P CA 0.800 63.882 63.100 -0.030 0.000 0.777 61 P CB -0.076 31.712 31.700 0.146 0.000 0.794 62 T N -3.921 110.209 114.554 -0.708 0.000 3.243 62 T HA 0.365 4.714 4.350 -0.003 0.000 0.264 62 T C 0.235 173.848 174.700 -1.810 0.000 1.000 62 T CA -0.524 60.697 62.100 -1.464 0.000 0.901 62 T CB -0.578 67.662 68.868 -1.047 0.000 1.083 62 T HN -0.002 nan 8.240 nan 0.000 0.559 63 S N -0.477 114.481 115.700 -1.235 0.000 2.537 63 S HA 0.671 5.139 4.470 -0.003 0.000 0.270 63 S C -1.699 172.698 174.600 -0.339 0.000 1.142 63 S CA -0.632 57.074 58.200 -0.823 0.000 0.870 63 S CB 1.734 64.651 63.200 -0.471 0.000 1.112 63 S HN 0.478 nan 8.310 nan 0.000 0.466 64 c N 2.752 121.289 118.600 -0.105 0.000 2.931 64 c HA 0.704 5.272 4.570 -0.003 0.000 0.370 64 c C -0.765 173.322 174.090 -0.006 0.000 1.071 64 c CA -0.174 56.179 56.329 0.041 0.000 1.266 64 c CB 1.006 43.653 42.510 0.229 0.000 1.691 64 c HN 0.932 nan 8.230 nan 0.000 0.511 65 T N 4.757 119.279 114.554 -0.053 0.000 2.756 65 T HA 0.449 4.797 4.350 -0.003 0.000 0.290 65 T C 0.391 175.009 174.700 -0.137 0.000 0.985 65 T CA -0.311 61.726 62.100 -0.104 0.000 0.955 65 T CB 0.860 69.662 68.868 -0.109 0.000 0.930 65 T HN 1.018 nan 8.240 nan 0.000 0.451 66 V N 1.582 121.357 119.914 -0.231 0.000 3.484 66 V HA 0.163 4.281 4.120 -0.003 0.000 0.304 66 V C 1.103 176.998 176.094 -0.332 0.000 1.116 66 V CA 0.158 62.250 62.300 -0.347 0.000 1.187 66 V CB 0.448 31.812 31.823 -0.766 0.000 1.062 66 V HN 0.835 nan 8.190 nan 0.000 0.489 67 D N 0.013 120.272 120.400 -0.235 0.000 2.346 67 D HA 0.098 4.736 4.640 -0.003 0.000 0.206 67 D C 0.426 176.680 176.300 -0.076 0.000 1.001 67 D CA 0.348 54.290 54.000 -0.098 0.000 0.871 67 D CB -0.003 40.812 40.800 0.023 0.000 0.943 67 D HN 0.818 nan 8.370 nan 0.000 0.518 68 Y N -0.961 119.267 120.300 -0.121 0.000 2.376 68 Y HA 0.663 5.212 4.550 -0.002 0.000 0.325 68 Y C 0.285 176.082 175.900 -0.170 0.000 1.199 68 Y CA -1.589 56.428 58.100 -0.138 0.000 1.206 68 Y CB 0.605 38.953 38.460 -0.187 0.000 1.229 68 Y HN -0.376 nan 8.280 nan 0.000 0.480 69 S N 1.207 116.916 115.700 0.015 0.000 2.564 69 S HA 0.157 4.625 4.470 -0.003 0.000 0.278 69 S C -0.222 174.347 174.600 -0.051 0.000 1.333 69 S CA -0.620 57.549 58.200 -0.052 0.000 1.048 69 S CB 0.253 63.447 63.200 -0.012 0.000 0.900 69 S HN 0.732 nan 8.310 nan 0.000 0.505 70 T N 2.713 117.167 114.554 -0.166 0.000 2.916 70 T HA 0.241 4.589 4.350 -0.003 0.000 0.303 70 T C -0.198 174.331 174.700 -0.284 0.000 1.025 70 T CA -0.226 61.711 62.100 -0.272 0.000 1.142 70 T CB 0.322 68.895 68.868 -0.491 0.000 0.947 70 T HN 0.326 nan 8.240 nan 0.000 0.544 71 V N 4.556 124.366 119.914 -0.173 0.000 2.357 71 V HA 0.271 4.389 4.120 -0.003 0.000 0.281 71 V C -0.730 175.247 176.094 -0.195 0.000 1.015 71 V CA -1.017 61.257 62.300 -0.043 0.000 0.827 71 V CB 0.137 32.207 31.823 0.412 0.000 1.018 71 V HN 0.760 nan 8.190 nan 0.000 0.432 72 Y N 4.476 124.620 120.300 -0.261 0.000 2.426 72 Y HA 0.410 4.959 4.550 -0.003 0.000 0.344 72 Y C 0.957 176.468 175.900 -0.649 0.000 1.256 72 Y CA -0.204 57.506 58.100 -0.649 0.000 1.451 72 Y CB 0.154 37.875 38.460 -1.232 0.000 1.342 72 Y HN 0.643 nan 8.280 nan 0.000 0.600 73 F N -1.940 118.075 119.950 0.109 0.000 2.795 73 F HA -0.188 4.339 4.527 -0.001 0.000 0.297 73 F C -0.816 174.931 175.800 -0.089 0.000 0.699 73 F CA -0.531 57.466 58.000 -0.004 0.000 1.384 73 F CB -2.287 36.711 39.000 -0.005 0.000 1.672 73 F HN 0.108 nan 8.300 nan 0.000 0.345 74 V N 0.136 120.019 119.914 -0.051 0.000 2.623 74 V HA 0.428 4.546 4.120 -0.003 0.000 0.304 74 V C 0.162 176.134 176.094 -0.203 0.000 1.054 74 V CA -1.252 60.870 62.300 -0.296 0.000 0.882 74 V CB 2.170 33.479 31.823 -0.857 0.000 1.002 74 V HN 0.120 nan 8.190 nan 0.000 0.424 75 N N 4.010 122.621 118.700 -0.149 0.000 2.513 75 N HA 0.552 5.291 4.740 -0.003 0.000 0.268 75 N C -0.409 175.097 175.510 -0.007 0.000 1.180 75 N CA -0.181 52.837 53.050 -0.054 0.000 0.948 75 N CB 0.851 39.342 38.487 0.006 0.000 1.083 75 N HN 0.794 nan 8.380 nan 0.000 0.455 76 I N -2.055 118.479 120.570 -0.060 0.000 2.646 76 I HA 0.611 4.780 4.170 -0.003 0.000 0.299 76 I C -0.503 175.578 176.117 -0.059 0.000 1.036 76 I CA -1.060 60.285 61.300 0.075 0.000 1.074 76 I CB 2.212 40.235 38.000 0.038 0.000 1.258 76 I HN 0.301 nan 8.210 nan 0.000 0.430 77 E N 4.541 124.827 120.200 0.143 0.000 2.174 77 E HA 0.622 4.970 4.350 -0.003 0.000 0.282 77 E C -1.601 175.168 176.600 0.282 0.000 0.992 77 E CA -0.485 56.059 56.400 0.239 0.000 0.803 77 E CB 1.676 31.585 29.700 0.348 0.000 1.090 77 E HN 0.582 nan 8.360 nan 0.000 0.396 78 V N 5.534 125.633 119.914 0.308 0.000 2.841 78 V HA 0.752 4.871 4.120 -0.003 0.000 0.310 78 V C -1.093 175.188 176.094 0.312 0.000 1.090 78 V CA -0.708 61.727 62.300 0.227 0.000 0.930 78 V CB 1.159 33.130 31.823 0.247 0.000 1.014 78 V HN 0.866 nan 8.190 nan 0.000 0.425 79 W N 2.641 123.830 121.300 -0.184 0.000 3.059 79 W HA 0.834 5.494 4.660 -0.000 0.000 0.329 79 W C -2.395 173.966 176.519 -0.262 0.000 1.246 79 W CA -1.029 56.165 57.345 -0.252 0.000 1.190 79 W CB 1.057 30.197 29.460 -0.533 0.000 1.423 79 W HN 0.362 nan 8.180 nan 0.000 0.571 80 V N 2.115 121.939 119.914 -0.150 0.000 2.604 80 V HA 0.506 4.625 4.120 -0.003 0.000 0.305 80 V C -0.496 175.520 176.094 -0.129 0.000 1.043 80 V CA -0.994 61.061 62.300 -0.409 0.000 0.888 80 V CB 1.505 32.769 31.823 -0.932 0.000 0.995 80 V HN 0.570 nan 8.190 nan 0.000 0.429 81 E N 3.270 123.396 120.200 -0.123 0.000 2.176 81 E HA 0.808 5.157 4.350 -0.003 0.000 0.267 81 E C -0.690 175.880 176.600 -0.051 0.000 0.893 81 E CA -0.761 55.636 56.400 -0.005 0.000 0.761 81 E CB 2.154 31.886 29.700 0.054 0.000 1.133 81 E HN 0.736 nan 8.360 nan 0.000 0.409 82 A N 3.491 126.275 122.820 -0.061 0.000 2.312 82 A HA 0.552 4.871 4.320 -0.003 0.000 0.326 82 A C -0.543 176.912 177.584 -0.215 0.000 1.172 82 A CA -0.576 51.305 52.037 -0.261 0.000 0.821 82 A CB 1.152 20.022 19.000 -0.216 0.000 1.166 82 A HN 0.809 nan 8.150 nan 0.000 0.493 83 E N 1.484 121.512 120.200 -0.286 0.000 2.335 83 E HA 0.460 4.809 4.350 -0.003 0.000 0.280 83 E C -1.387 175.118 176.600 -0.159 0.000 0.918 83 E CA -0.610 55.690 56.400 -0.165 0.000 0.765 83 E CB 1.379 31.019 29.700 -0.101 0.000 1.218 83 E HN 0.871 nan 8.360 nan 0.000 0.425 84 N N 1.975 120.614 118.700 -0.102 0.000 3.157 84 N HA 0.438 5.177 4.740 -0.003 0.000 0.291 84 N C 0.382 175.868 175.510 -0.039 0.000 1.515 84 N CA -0.043 52.964 53.050 -0.071 0.000 0.807 84 N CB 0.309 38.757 38.487 -0.065 0.000 1.672 84 N HN 0.362 nan 8.380 nan 0.000 0.592 85 A N -0.115 122.692 122.820 -0.022 0.000 1.917 85 A HA -0.057 4.261 4.320 -0.003 0.000 0.219 85 A C 1.762 179.341 177.584 -0.009 0.000 1.182 85 A CA 1.445 53.474 52.037 -0.012 0.000 0.633 85 A CB -1.182 17.816 19.000 -0.003 0.000 0.819 85 A HN 0.580 nan 8.150 nan 0.000 0.448 86 L N -1.641 119.578 121.223 -0.007 0.000 2.552 86 L HA 0.265 4.603 4.340 -0.003 0.000 0.227 86 L C 1.112 177.979 176.870 -0.005 0.000 1.146 86 L CA 0.330 55.169 54.840 -0.002 0.000 0.858 86 L CB -0.570 41.492 42.059 0.007 0.000 0.969 86 L HN 0.584 nan 8.230 nan 0.000 0.451 87 G N -0.058 108.733 108.800 -0.014 0.000 2.328 87 G HA2 0.177 4.136 3.960 -0.003 0.000 0.299 87 G HA3 0.177 4.136 3.960 -0.003 0.000 0.299 87 G C -1.969 172.916 174.900 -0.025 0.000 1.435 87 G CA -0.759 44.333 45.100 -0.014 0.000 0.865 87 G HN -0.125 nan 8.290 nan 0.000 0.601 88 K N -0.429 119.962 120.400 -0.016 0.000 2.397 88 K HA 0.748 5.067 4.320 -0.003 0.000 0.253 88 K C -1.632 174.969 176.600 0.001 0.000 0.932 88 K CA -0.827 55.449 56.287 -0.018 0.000 0.795 88 K CB 2.508 35.002 32.500 -0.008 0.000 1.159 88 K HN 0.910 nan 8.250 nan 0.000 0.424 89 V N 2.887 122.804 119.914 0.005 0.000 2.925 89 V HA 0.602 4.720 4.120 -0.003 0.000 0.311 89 V C -1.215 174.912 176.094 0.055 0.000 1.104 89 V CA -0.249 62.069 62.300 0.030 0.000 0.954 89 V CB 2.306 34.148 31.823 0.032 0.000 1.022 89 V HN 0.998 nan 8.190 nan 0.000 0.427 90 T N 2.132 116.735 114.554 0.081 0.000 2.885 90 T HA 0.717 5.065 4.350 -0.003 0.000 0.285 90 T C 0.138 174.914 174.700 0.127 0.000 1.019 90 T CA 0.036 62.220 62.100 0.139 0.000 1.010 90 T CB 1.528 70.518 68.868 0.203 0.000 1.022 90 T HN 1.272 nan 8.240 nan 0.000 0.466 91 S N 1.909 117.697 115.700 0.146 0.000 2.641 91 S HA 0.336 4.805 4.470 -0.003 0.000 0.261 91 S C -0.300 174.410 174.600 0.183 0.000 1.257 91 S CA -0.776 57.502 58.200 0.129 0.000 0.983 91 S CB 0.045 63.297 63.200 0.087 0.000 0.990 91 S HN 0.743 nan 8.310 nan 0.000 0.572 92 D N 0.861 121.355 120.400 0.157 0.000 2.372 92 D HA 0.204 4.842 4.640 -0.003 0.000 0.243 92 D C 0.094 176.567 176.300 0.288 0.000 1.121 92 D CA 0.246 54.347 54.000 0.169 0.000 0.898 92 D CB 0.170 41.033 40.800 0.106 0.000 1.202 92 D HN 0.575 nan 8.370 nan 0.000 0.428 93 H N 0.589 119.679 119.070 0.034 0.000 2.582 93 H HA 0.379 4.933 4.556 -0.002 0.000 0.345 93 H C 0.231 175.649 175.328 0.150 0.000 1.104 93 H CA -0.552 55.561 56.048 0.108 0.000 1.390 93 H CB 1.274 31.011 29.762 -0.042 0.000 1.461 93 H HN 0.306 nan 8.280 nan 0.000 0.551 94 I N 0.376 121.150 120.570 0.339 0.000 2.569 94 I HA 0.410 4.579 4.170 -0.003 0.000 0.296 94 I C -0.721 175.615 176.117 0.364 0.000 1.028 94 I CA -0.921 60.576 61.300 0.329 0.000 1.082 94 I CB 2.137 40.344 38.000 0.346 0.000 1.264 94 I HN 0.435 nan 8.210 nan 0.000 0.429 95 N N 5.901 124.797 118.700 0.328 0.000 2.346 95 N HA 0.632 5.371 4.740 -0.003 0.000 0.289 95 N C -1.687 174.010 175.510 0.312 0.000 1.027 95 N CA -0.248 52.936 53.050 0.223 0.000 0.864 95 N CB 2.295 40.875 38.487 0.154 0.000 1.370 95 N HN 0.743 nan 8.380 nan 0.000 0.481 96 F N 0.089 120.140 119.950 0.169 0.000 2.741 96 F HA 0.424 4.949 4.527 -0.004 0.000 0.311 96 F C -1.278 174.649 175.800 0.212 0.000 1.149 96 F CA -1.151 56.959 58.000 0.183 0.000 0.930 96 F CB 0.853 39.959 39.000 0.177 0.000 1.312 96 F HN 0.092 nan 8.300 nan 0.000 0.450 97 D N 3.131 123.802 120.400 0.451 0.000 2.232 97 D HA 0.355 4.994 4.640 -0.003 0.000 0.242 97 D C -1.724 174.851 176.300 0.457 0.000 1.093 97 D CA -2.580 51.608 54.000 0.312 0.000 0.845 97 D CB 2.153 43.145 40.800 0.321 0.000 1.124 97 D HN 0.350 nan 8.370 nan 0.000 0.467 98 P HA -0.152 nan 4.420 nan 0.000 0.223 98 P C 1.483 178.982 177.300 0.332 0.000 1.144 98 P CA 0.292 63.636 63.100 0.407 0.000 0.783 98 P CB 0.451 32.260 31.700 0.182 0.000 0.771 99 V N -1.093 118.921 119.914 0.166 0.000 2.720 99 V HA -0.189 3.930 4.120 -0.003 0.000 0.256 99 V C 1.495 177.430 176.094 -0.265 0.000 1.082 99 V CA 1.585 63.802 62.300 -0.139 0.000 1.101 99 V CB -1.262 30.332 31.823 -0.383 0.000 0.693 99 V HN 0.005 nan 8.190 nan 0.000 0.479 100 Y N -0.423 119.955 120.300 0.130 0.000 2.468 100 Y HA 0.343 4.891 4.550 -0.002 0.000 0.268 100 Y C 1.553 177.434 175.900 -0.033 0.000 1.177 100 Y CA -0.243 57.874 58.100 0.028 0.000 1.265 100 Y CB 0.301 38.787 38.460 0.043 0.000 1.103 100 Y HN 0.143 nan 8.280 nan 0.000 0.522 101 K N 0.232 120.726 120.400 0.156 0.000 2.564 101 K HA 0.298 4.617 4.320 -0.003 0.000 0.205 101 K C -0.413 176.347 176.600 0.268 0.000 1.053 101 K CA -0.037 56.345 56.287 0.159 0.000 1.072 101 K CB 0.816 33.380 32.500 0.107 0.000 0.822 101 K HN -0.042 nan 8.250 nan 0.000 0.497 102 V N 1.738 121.749 119.914 0.163 0.000 2.583 102 V HA 0.206 4.324 4.120 -0.003 0.000 0.287 102 V C 0.411 176.592 176.094 0.144 0.000 1.051 102 V CA -0.469 61.914 62.300 0.137 0.000 1.010 102 V CB 1.419 33.257 31.823 0.024 0.000 0.988 102 V HN 0.087 nan 8.190 nan 0.000 0.478 103 K N 6.174 126.638 120.400 0.107 0.000 2.473 103 K HA 0.427 4.746 4.320 -0.003 0.000 0.246 103 K C -2.750 173.857 176.600 0.012 0.000 1.011 103 K CA -1.821 54.506 56.287 0.067 0.000 0.984 103 K CB 1.611 34.113 32.500 0.004 0.000 1.250 103 K HN 0.391 nan 8.250 nan 0.000 0.454 104 P HA 0.031 nan 4.420 nan 0.000 0.271 104 P C -0.774 176.527 177.300 0.002 0.000 1.233 104 P CA -0.403 62.691 63.100 -0.009 0.000 0.789 104 P CB 0.522 32.205 31.700 -0.029 0.000 0.951 105 N N 1.592 120.301 118.700 0.015 0.000 2.503 105 N HA 0.196 4.934 4.740 -0.003 0.000 0.267 105 N C -2.178 173.358 175.510 0.043 0.000 1.214 105 N CA -1.255 51.806 53.050 0.019 0.000 0.959 105 N CB -0.345 38.152 38.487 0.016 0.000 1.142 105 N HN 0.332 nan 8.380 nan 0.000 0.455 106 P HA 0.239 nan 4.420 nan 0.000 0.274 106 P C -2.598 174.776 177.300 0.124 0.000 1.237 106 P CA -1.070 62.063 63.100 0.055 0.000 0.793 106 P CB -0.308 31.417 31.700 0.042 0.000 0.977 107 P HA 0.024 nan 4.420 nan 0.000 0.267 107 P C -0.035 177.397 177.300 0.219 0.000 1.200 107 P CA 0.779 63.982 63.100 0.171 0.000 0.772 107 P CB 0.102 31.734 31.700 -0.113 0.000 0.855 108 H N 0.673 119.836 119.070 0.155 0.000 2.824 108 H HA 0.409 4.965 4.556 -0.001 0.000 0.345 108 H C -0.003 175.427 175.328 0.169 0.000 1.252 108 H CA -0.920 55.207 56.048 0.131 0.000 1.246 108 H CB 0.393 30.216 29.762 0.101 0.000 1.908 108 H HN 0.230 nan 8.280 nan 0.000 0.601 109 N N -0.879 117.888 118.700 0.111 0.000 2.725 109 N HA -0.199 4.539 4.740 -0.003 0.000 0.249 109 N C -0.517 175.046 175.510 0.088 0.000 1.103 109 N CA 0.510 53.589 53.050 0.048 0.000 0.707 109 N CB -1.526 36.914 38.487 -0.079 0.000 1.043 109 N HN 0.573 nan 8.380 nan 0.000 0.553 110 L N 0.949 122.251 121.223 0.132 0.000 2.418 110 L HA 0.333 4.672 4.340 -0.003 0.000 0.274 110 L C 0.487 177.424 176.870 0.112 0.000 1.135 110 L CA 0.069 55.003 54.840 0.156 0.000 0.870 110 L CB 0.614 42.751 42.059 0.130 0.000 1.154 110 L HN 0.305 nan 8.230 nan 0.000 0.462 111 S N 3.972 119.728 115.700 0.092 0.000 2.546 111 S HA 0.795 5.263 4.470 -0.003 0.000 0.274 111 S C -0.998 173.599 174.600 -0.006 0.000 1.121 111 S CA -0.903 57.325 58.200 0.047 0.000 0.887 111 S CB 1.613 64.832 63.200 0.032 0.000 1.094 111 S HN 0.393 nan 8.310 nan 0.000 0.474 112 V N 3.612 123.510 119.914 -0.027 0.000 2.398 112 V HA 0.653 4.771 4.120 -0.003 0.000 0.286 112 V C 0.024 176.078 176.094 -0.067 0.000 1.026 112 V CA -0.683 61.550 62.300 -0.113 0.000 0.868 112 V CB 0.721 32.491 31.823 -0.088 0.000 0.982 112 V HN 0.969 nan 8.190 nan 0.000 0.443 113 I N 1.256 121.768 120.570 -0.096 0.000 2.730 113 I HA 0.669 4.838 4.170 -0.003 0.000 0.298 113 I C -0.631 175.421 176.117 -0.108 0.000 1.089 113 I CA -0.940 60.315 61.300 -0.076 0.000 1.041 113 I CB 2.417 40.385 38.000 -0.054 0.000 1.235 113 I HN 0.418 nan 8.210 nan 0.000 0.423 114 N N 2.671 121.291 118.700 -0.132 0.000 2.530 114 N HA 0.563 5.302 4.740 -0.003 0.000 0.273 114 N C -0.799 174.679 175.510 -0.052 0.000 1.173 114 N CA -0.051 52.870 53.050 -0.215 0.000 0.967 114 N CB 1.275 39.429 38.487 -0.556 0.000 1.109 114 N HN 0.837 nan 8.380 nan 0.000 0.453 115 S N -0.134 115.561 115.700 -0.007 0.000 2.607 115 S HA 0.440 4.908 4.470 -0.003 0.000 0.273 115 S C -0.173 174.475 174.600 0.079 0.000 1.148 115 S CA -0.912 57.310 58.200 0.037 0.000 0.833 115 S CB 1.887 65.073 63.200 -0.024 0.000 1.130 115 S HN 0.727 nan 8.310 nan 0.000 0.470 116 E N 0.398 120.634 120.200 0.059 0.000 3.680 116 E HA -0.299 4.049 4.350 -0.003 0.000 0.309 116 E C 0.002 176.646 176.600 0.074 0.000 0.793 116 E CA 1.085 57.512 56.400 0.046 0.000 1.083 116 E CB -1.622 28.088 29.700 0.017 0.000 1.548 116 E HN 0.871 nan 8.360 nan 0.000 0.456 117 E N -2.248 118.047 120.200 0.159 0.000 3.916 117 E HA -0.248 4.100 4.350 -0.003 0.000 0.331 117 E C -0.439 176.243 176.600 0.137 0.000 0.729 117 E CA 1.021 57.478 56.400 0.097 0.000 1.222 117 E CB -0.908 28.765 29.700 -0.045 0.000 1.633 117 E HN 0.120 nan 8.360 nan 0.000 0.437 118 L N 1.179 122.517 121.223 0.193 0.000 2.397 118 L HA 0.108 4.446 4.340 -0.003 0.000 0.271 118 L C 1.673 178.702 176.870 0.265 0.000 1.148 118 L CA 1.139 56.075 54.840 0.159 0.000 0.825 118 L CB 1.173 43.280 42.059 0.080 0.000 1.117 118 L HN 0.132 nan 8.230 nan 0.000 0.456 119 S N -1.311 114.517 115.700 0.213 0.000 2.631 119 S HA -0.005 4.463 4.470 -0.003 0.000 0.217 119 S C 0.990 175.676 174.600 0.144 0.000 0.958 119 S CA 0.300 58.640 58.200 0.234 0.000 0.920 119 S CB -0.223 63.100 63.200 0.206 0.000 0.776 119 S HN 0.666 nan 8.310 nan 0.000 0.517 120 S N 1.074 116.829 115.700 0.092 0.000 2.629 120 S HA 0.471 4.939 4.470 -0.003 0.000 0.236 120 S C 0.261 174.855 174.600 -0.009 0.000 1.010 120 S CA -0.701 57.528 58.200 0.047 0.000 0.981 120 S CB -0.684 62.540 63.200 0.039 0.000 0.919 120 S HN 0.751 nan 8.310 nan 0.000 0.514 121 I N -2.088 118.476 120.570 -0.011 0.000 2.969 121 I HA 0.769 4.937 4.170 -0.003 0.000 0.307 121 I C -1.744 174.328 176.117 -0.075 0.000 1.149 121 I CA -1.654 59.610 61.300 -0.060 0.000 1.008 121 I CB 2.120 40.087 38.000 -0.056 0.000 1.232 121 I HN -0.014 nan 8.210 nan 0.000 0.435 122 L N 3.226 124.390 121.223 -0.098 0.000 2.493 122 L HA 0.508 4.847 4.340 -0.003 0.000 0.265 122 L C -0.907 175.861 176.870 -0.171 0.000 0.954 122 L CA -0.605 54.166 54.840 -0.114 0.000 0.844 122 L CB 2.406 44.448 42.059 -0.029 0.000 1.302 122 L HN 0.676 nan 8.230 nan 0.000 0.405 123 K N 3.579 123.876 120.400 -0.172 0.000 2.159 123 K HA 0.690 5.008 4.320 -0.003 0.000 0.266 123 K C -1.385 175.106 176.600 -0.180 0.000 0.975 123 K CA -0.560 55.631 56.287 -0.160 0.000 0.865 123 K CB 1.305 33.730 32.500 -0.125 0.000 1.087 123 K HN 0.511 nan 8.250 nan 0.000 0.446 124 L N 3.408 124.567 121.223 -0.106 0.000 2.317 124 L HA 0.461 4.800 4.340 -0.003 0.000 0.281 124 L C -0.054 176.852 176.870 0.061 0.000 1.024 124 L CA -0.764 54.071 54.840 -0.008 0.000 0.810 124 L CB 1.867 44.009 42.059 0.138 0.000 1.240 124 L HN 0.824 nan 8.230 nan 0.000 0.427 125 T N -1.425 113.169 114.554 0.066 0.000 2.900 125 T HA 0.775 5.123 4.350 -0.003 0.000 0.295 125 T C -1.091 173.679 174.700 0.117 0.000 1.044 125 T CA -0.687 61.353 62.100 -0.101 0.000 0.995 125 T CB 2.009 70.801 68.868 -0.126 0.000 1.072 125 T HN 0.725 nan 8.240 nan 0.000 0.473 126 W N -0.388 120.860 121.300 -0.088 0.000 2.937 126 W HA 0.669 5.327 4.660 -0.003 0.000 0.360 126 W C -1.903 174.537 176.519 -0.132 0.000 1.215 126 W CA -1.099 56.184 57.345 -0.104 0.000 1.183 126 W CB 0.301 29.717 29.460 -0.072 0.000 1.458 126 W HN 0.666 nan 8.180 nan 0.000 0.574 127 T N 3.045 117.637 114.554 0.063 0.000 2.779 127 T HA 0.331 4.679 4.350 -0.003 0.000 0.280 127 T C -0.376 174.431 174.700 0.179 0.000 0.987 127 T CA -0.669 61.373 62.100 -0.096 0.000 0.966 127 T CB 0.534 69.100 68.868 -0.503 0.000 0.933 127 T HN 0.355 nan 8.240 nan 0.000 0.442 128 N N 4.168 123.038 118.700 0.284 0.000 2.503 128 N HA 0.270 5.008 4.740 -0.003 0.000 0.267 128 N C -2.203 173.488 175.510 0.302 0.000 1.214 128 N CA -1.337 51.939 53.050 0.377 0.000 0.959 128 N CB 0.625 39.322 38.487 0.350 0.000 1.142 128 N HN 0.381 nan 8.380 nan 0.000 0.455 129 P HA 0.080 nan 4.420 nan 0.000 0.270 129 P C 0.169 177.550 177.300 0.136 0.000 1.223 129 P CA -0.105 63.110 63.100 0.191 0.000 0.785 129 P CB 0.680 32.454 31.700 0.124 0.000 0.923 130 S N 0.853 116.614 115.700 0.102 0.000 2.442 130 S HA -0.131 4.338 4.470 -0.003 0.000 0.236 130 S C 1.724 176.352 174.600 0.046 0.000 1.007 130 S CA 0.526 58.772 58.200 0.076 0.000 0.965 130 S CB -0.807 62.430 63.200 0.062 0.000 0.773 130 S HN 0.448 nan 8.310 nan 0.000 0.504 131 I N 2.754 123.338 120.570 0.024 0.000 3.010 131 I HA -0.162 4.006 4.170 -0.003 0.000 0.271 131 I C 2.016 178.109 176.117 -0.041 0.000 1.293 131 I CA 0.784 62.062 61.300 -0.037 0.000 1.452 131 I CB -0.304 37.655 38.000 -0.067 0.000 1.082 131 I HN 0.279 nan 8.210 nan 0.000 0.484 132 K N -0.248 120.160 120.400 0.014 0.000 2.360 132 K HA -0.111 4.208 4.320 -0.003 0.000 0.201 132 K C 1.708 178.320 176.600 0.020 0.000 1.046 132 K CA 1.500 57.803 56.287 0.026 0.000 0.945 132 K CB -0.635 31.911 32.500 0.077 0.000 0.750 132 K HN 0.434 nan 8.250 nan 0.000 0.464 133 S N -0.278 115.435 115.700 0.021 0.000 2.558 133 S HA 0.068 4.536 4.470 -0.003 0.000 0.217 133 S C 1.559 176.186 174.600 0.044 0.000 0.975 133 S CA 0.061 58.281 58.200 0.034 0.000 0.912 133 S CB 0.445 63.672 63.200 0.046 0.000 0.776 133 S HN 0.154 nan 8.310 nan 0.000 0.526 134 V N 1.316 121.228 119.914 -0.003 0.000 3.307 134 V HA 0.467 4.585 4.120 -0.003 0.000 0.244 134 V C 0.564 176.644 176.094 -0.023 0.000 1.196 134 V CA 0.458 62.755 62.300 -0.005 0.000 1.132 134 V CB 0.074 31.696 31.823 -0.335 0.000 0.875 134 V HN 0.717 nan 8.190 nan 0.000 0.468 135 I N -2.656 117.864 120.570 -0.083 0.000 2.865 135 I HA 0.574 4.743 4.170 -0.003 0.000 0.302 135 I C -1.128 174.957 176.117 -0.053 0.000 1.140 135 I CA -1.033 60.218 61.300 -0.081 0.000 1.021 135 I CB 2.241 40.153 38.000 -0.148 0.000 1.233 135 I HN -0.247 nan 8.210 nan 0.000 0.427 136 I N 4.736 125.280 120.570 -0.043 0.000 2.474 136 I HA 0.375 4.543 4.170 -0.003 0.000 0.287 136 I C 0.059 176.129 176.117 -0.078 0.000 1.048 136 I CA -0.342 60.942 61.300 -0.027 0.000 1.383 136 I CB 1.068 39.063 38.000 -0.009 0.000 1.412 136 I HN 0.522 nan 8.210 nan 0.000 0.531 137 L N 6.394 127.563 121.223 -0.090 0.000 2.334 137 L HA 0.506 4.844 4.340 -0.003 0.000 0.275 137 L C 0.205 176.854 176.870 -0.367 0.000 1.036 137 L CA -0.760 53.921 54.840 -0.265 0.000 0.807 137 L CB 1.367 43.231 42.059 -0.325 0.000 1.231 137 L HN 0.620 nan 8.230 nan 0.000 0.438 138 K N 0.877 120.987 120.400 -0.483 0.000 2.350 138 K HA 0.712 5.030 4.320 -0.003 0.000 0.241 138 K C -1.669 174.659 176.600 -0.454 0.000 0.994 138 K CA -0.812 55.294 56.287 -0.300 0.000 0.839 138 K CB 1.888 34.325 32.500 -0.106 0.000 1.244 138 K HN 0.290 nan 8.250 nan 0.000 0.443 139 Y N -0.675 119.751 120.300 0.210 0.000 2.669 139 Y HA 0.383 4.931 4.550 -0.003 0.000 0.335 139 Y C -0.779 175.200 175.900 0.132 0.000 1.116 139 Y CA -1.121 57.102 58.100 0.206 0.000 1.081 139 Y CB 2.489 40.961 38.460 0.019 0.000 1.297 139 Y HN 0.641 nan 8.280 nan 0.000 0.484 140 N N 0.991 119.752 118.700 0.103 0.000 2.504 140 N HA 0.545 5.283 4.740 -0.003 0.000 0.280 140 N C -1.762 173.767 175.510 0.032 0.000 1.052 140 N CA -0.325 52.674 53.050 -0.085 0.000 0.887 140 N CB 1.287 39.492 38.487 -0.471 0.000 1.323 140 N HN 0.394 nan 8.380 nan 0.000 0.509 141 I N 2.380 122.951 120.570 0.002 0.000 2.339 141 I HA 0.247 4.416 4.170 -0.003 0.000 0.290 141 I C -0.185 175.994 176.117 0.105 0.000 0.994 141 I CA -0.404 60.897 61.300 0.001 0.000 1.191 141 I CB 1.398 39.300 38.000 -0.163 0.000 1.343 141 I HN 0.327 nan 8.210 nan 0.000 0.458 142 Q N 6.012 125.865 119.800 0.088 0.000 2.387 142 Q HA 0.607 4.945 4.340 -0.003 0.000 0.273 142 Q C -1.602 174.599 176.000 0.336 0.000 1.089 142 Q CA -0.868 54.974 55.803 0.066 0.000 0.824 142 Q CB 3.087 31.595 28.738 -0.383 0.000 1.367 142 Q HN 0.580 nan 8.270 nan 0.000 0.443 143 Y N -1.624 118.818 120.300 0.238 0.000 2.625 143 Y HA 0.787 5.335 4.550 -0.003 0.000 0.338 143 Y C -1.255 174.644 175.900 -0.001 0.000 1.123 143 Y CA -1.333 56.783 58.100 0.027 0.000 1.046 143 Y CB 1.467 39.781 38.460 -0.244 0.000 1.299 143 Y HN 0.735 nan 8.280 nan 0.000 0.464 144 R N -0.836 119.564 120.500 -0.167 0.000 2.753 144 R HA 0.535 4.873 4.340 -0.003 0.000 0.272 144 R C -1.407 174.729 176.300 -0.273 0.000 1.034 144 R CA -0.585 55.335 56.100 -0.300 0.000 0.869 144 R CB 0.929 30.809 30.300 -0.701 0.000 1.264 144 R HN 0.957 nan 8.270 nan 0.000 0.481 145 T N -1.362 112.973 114.554 -0.365 0.000 2.860 145 T HA 0.078 4.427 4.350 -0.003 0.000 0.299 145 T C 1.063 175.489 174.700 -0.455 0.000 1.045 145 T CA -0.230 61.502 62.100 -0.614 0.000 1.071 145 T CB 1.352 69.894 68.868 -0.543 0.000 0.985 145 T HN 0.842 nan 8.240 nan 0.000 0.537 146 K N 0.442 120.601 120.400 -0.402 0.000 2.103 146 K HA -0.180 4.138 4.320 -0.003 0.000 0.207 146 K C 1.111 177.542 176.600 -0.282 0.000 1.048 146 K CA 1.880 57.986 56.287 -0.301 0.000 0.930 146 K CB -0.219 32.143 32.500 -0.230 0.000 0.716 146 K HN 0.638 nan 8.250 nan 0.000 0.444 147 D N 0.552 120.790 120.400 -0.269 0.000 2.349 147 D HA 0.047 4.686 4.640 -0.003 0.000 0.215 147 D C 0.188 176.348 176.300 -0.234 0.000 1.016 147 D CA 0.368 54.235 54.000 -0.222 0.000 0.870 147 D CB 0.183 40.873 40.800 -0.184 0.000 0.917 147 D HN 0.328 nan 8.370 nan 0.000 0.524 148 A N 0.897 123.542 122.820 -0.292 0.000 2.483 148 A HA 0.205 4.523 4.320 -0.003 0.000 0.238 148 A C 1.443 178.838 177.584 -0.315 0.000 1.070 148 A CA 0.071 51.932 52.037 -0.294 0.000 0.770 148 A CB 0.453 19.247 19.000 -0.343 0.000 1.008 148 A HN 0.138 nan 8.150 nan 0.000 0.497 149 S N 0.280 115.829 115.700 -0.251 0.000 2.503 149 S HA 0.161 4.629 4.470 -0.003 0.000 0.217 149 S C 0.748 175.200 174.600 -0.248 0.000 0.999 149 S CA 0.663 58.730 58.200 -0.222 0.000 0.914 149 S CB -0.462 62.651 63.200 -0.146 0.000 0.782 149 S HN 1.296 nan 8.310 nan 0.000 0.520 150 T N -2.237 112.146 114.554 -0.285 0.000 2.901 150 T HA 0.676 5.024 4.350 -0.003 0.000 0.293 150 T C -1.348 173.133 174.700 -0.365 0.000 1.084 150 T CA -1.037 60.916 62.100 -0.245 0.000 1.008 150 T CB 0.801 69.595 68.868 -0.123 0.000 1.170 150 T HN 0.352 nan 8.240 nan 0.000 0.509 151 W N 0.784 121.947 121.300 -0.228 0.000 2.438 151 W HA 0.651 5.309 4.660 -0.002 0.000 0.324 151 W C 0.276 176.601 176.519 -0.323 0.000 1.119 151 W CA -0.414 56.750 57.345 -0.302 0.000 1.221 151 W CB 1.751 31.007 29.460 -0.339 0.000 1.253 151 W HN 0.643 nan 8.180 nan 0.000 0.555 152 S N 1.585 117.153 115.700 -0.219 0.000 2.593 152 S HA 0.460 4.929 4.470 -0.003 0.000 0.297 152 S C -0.920 173.477 174.600 -0.338 0.000 1.112 152 S CA -0.794 57.162 58.200 -0.407 0.000 1.043 152 S CB 1.662 64.359 63.200 -0.839 0.000 1.054 152 S HN 0.486 nan 8.310 nan 0.000 0.516 153 Q N 1.856 121.580 119.800 -0.127 0.000 2.356 153 Q HA 0.446 4.785 4.340 -0.003 0.000 0.270 153 Q C -1.221 174.879 176.000 0.166 0.000 1.058 153 Q CA -0.766 55.056 55.803 0.031 0.000 0.802 153 Q CB 0.832 29.576 28.738 0.009 0.000 1.303 153 Q HN 0.487 nan 8.270 nan 0.000 0.444 154 I N 4.659 125.357 120.570 0.214 0.000 2.588 154 I HA 0.153 4.322 4.170 -0.003 0.000 0.283 154 I C -2.011 174.158 176.117 0.087 0.000 1.119 154 I CA -2.045 59.352 61.300 0.161 0.000 1.419 154 I CB 0.357 38.323 38.000 -0.057 0.000 1.394 154 I HN 0.544 nan 8.210 nan 0.000 0.562 155 P HA 0.016 nan 4.420 nan 0.000 0.256 155 P C -1.877 175.471 177.300 0.081 0.000 1.173 155 P CA -0.537 62.620 63.100 0.094 0.000 0.768 155 P CB 0.012 31.778 31.700 0.110 0.000 0.758 156 P HA -0.223 nan 4.420 nan 0.000 0.218 156 P C 1.276 178.647 177.300 0.118 0.000 1.146 156 P CA 1.253 64.415 63.100 0.102 0.000 0.813 156 P CB -0.192 31.578 31.700 0.118 0.000 0.778 157 E N -0.820 119.444 120.200 0.106 0.000 2.418 157 E HA -0.149 4.200 4.350 -0.003 0.000 0.197 157 E C 0.491 177.167 176.600 0.127 0.000 1.026 157 E CA 1.014 57.478 56.400 0.107 0.000 0.862 157 E CB -0.649 29.104 29.700 0.089 0.000 0.799 157 E HN 0.262 nan 8.360 nan 0.000 0.518 158 D N 1.339 121.824 120.400 0.142 0.000 2.339 158 D HA -0.004 4.635 4.640 -0.003 0.000 0.217 158 D C 0.473 176.909 176.300 0.226 0.000 1.050 158 D CA 1.003 55.123 54.000 0.201 0.000 0.856 158 D CB 0.730 41.683 40.800 0.256 0.000 0.922 158 D HN 0.312 nan 8.370 nan 0.000 0.518 159 T N -2.624 112.029 114.554 0.166 0.000 3.697 159 T HA 0.548 4.896 4.350 -0.003 0.000 0.260 159 T C 0.748 175.632 174.700 0.307 0.000 0.998 159 T CA -0.518 61.712 62.100 0.218 0.000 1.128 159 T CB 0.526 69.429 68.868 0.059 0.000 1.082 159 T HN -0.083 nan 8.240 nan 0.000 0.541 160 A N 0.442 123.400 122.820 0.230 0.000 2.308 160 A HA 0.701 5.020 4.320 -0.003 0.000 0.217 160 A C 0.911 178.584 177.584 0.147 0.000 1.216 160 A CA -0.285 51.853 52.037 0.168 0.000 0.864 160 A CB 0.107 19.178 19.000 0.119 0.000 0.902 160 A HN 0.555 nan 8.150 nan 0.000 0.499 161 S N -1.249 114.588 115.700 0.227 0.000 2.588 161 S HA 0.486 4.955 4.470 -0.003 0.000 0.275 161 S C -0.278 174.526 174.600 0.341 0.000 1.130 161 S CA -0.409 57.907 58.200 0.194 0.000 0.855 161 S CB 1.182 64.468 63.200 0.144 0.000 1.116 161 S HN 0.221 nan 8.310 nan 0.000 0.472 162 T N 4.284 118.997 114.554 0.266 0.000 2.866 162 T HA 0.283 4.631 4.350 -0.003 0.000 0.293 162 T C 0.156 175.041 174.700 0.309 0.000 1.005 162 T CA 0.441 62.757 62.100 0.361 0.000 1.162 162 T CB -0.433 68.555 68.868 0.199 0.000 0.968 162 T HN 0.688 nan 8.240 nan 0.000 0.530 163 R N 0.297 121.004 120.500 0.345 0.000 2.716 163 R HA 0.575 4.913 4.340 -0.003 0.000 0.271 163 R C -0.458 175.712 176.300 -0.217 0.000 1.028 163 R CA -0.984 55.148 56.100 0.053 0.000 0.883 163 R CB 0.784 31.123 30.300 0.065 0.000 1.250 163 R HN 0.491 nan 8.270 nan 0.000 0.465 164 S N -1.060 114.278 115.700 -0.605 0.000 2.819 164 S HA 0.242 4.710 4.470 -0.003 0.000 0.249 164 S C -0.249 173.386 174.600 -1.608 0.000 1.030 164 S CA 0.126 57.570 58.200 -1.260 0.000 1.052 164 S CB 0.099 62.917 63.200 -0.637 0.000 1.017 164 S HN 0.833 nan 8.310 nan 0.000 0.576 165 S N 0.259 115.195 115.700 -1.274 0.000 2.567 165 S HA 0.803 5.271 4.470 -0.003 0.000 0.270 165 S C -1.557 172.915 174.600 -0.212 0.000 1.152 165 S CA -0.819 56.938 58.200 -0.739 0.000 0.835 165 S CB 1.594 64.558 63.200 -0.394 0.000 1.115 165 S HN 0.479 nan 8.310 nan 0.000 0.459 166 F N 0.717 120.601 119.950 -0.110 0.000 2.639 166 F HA 0.524 5.049 4.527 -0.003 0.000 0.326 166 F C -1.035 174.746 175.800 -0.032 0.000 1.150 166 F CA -0.044 57.963 58.000 0.012 0.000 1.057 166 F CB 1.989 41.097 39.000 0.181 0.000 1.300 166 F HN 0.736 nan 8.300 nan 0.000 0.486 167 T N 5.623 119.833 114.554 -0.574 0.000 2.733 167 T HA 0.468 4.816 4.350 -0.003 0.000 0.294 167 T C -0.559 173.935 174.700 -0.344 0.000 0.956 167 T CA -0.416 61.468 62.100 -0.360 0.000 0.987 167 T CB 0.983 69.665 68.868 -0.310 0.000 0.920 167 T HN 0.333 nan 8.240 nan 0.000 0.470 168 V N 5.388 125.249 119.914 -0.087 0.000 2.461 168 V HA 0.265 4.383 4.120 -0.003 0.000 0.275 168 V C 0.326 176.342 176.094 -0.131 0.000 1.047 168 V CA -0.460 61.816 62.300 -0.040 0.000 0.955 168 V CB 0.899 32.696 31.823 -0.045 0.000 0.988 168 V HN 0.833 nan 8.190 nan 0.000 0.471 169 Q N 2.082 121.813 119.800 -0.116 0.000 2.385 169 Q HA 0.452 4.790 4.340 -0.003 0.000 0.262 169 Q C 0.047 175.998 176.000 -0.081 0.000 1.050 169 Q CA -0.831 54.916 55.803 -0.093 0.000 0.903 169 Q CB 0.880 29.578 28.738 -0.066 0.000 1.325 169 Q HN 0.681 nan 8.270 nan 0.000 0.485 170 D N -0.034 120.342 120.400 -0.040 0.000 2.800 170 D HA -0.159 4.479 4.640 -0.003 0.000 0.232 170 D C -1.322 174.975 176.300 -0.006 0.000 1.137 170 D CA 0.657 54.654 54.000 -0.005 0.000 0.718 170 D CB -0.837 39.976 40.800 0.021 0.000 1.084 170 D HN 0.357 nan 8.370 nan 0.000 0.432 171 L N -0.185 121.006 121.223 -0.052 0.000 2.399 171 L HA 0.369 4.708 4.340 -0.003 0.000 0.265 171 L C 1.364 178.295 176.870 0.101 0.000 1.089 171 L CA -0.796 54.004 54.840 -0.066 0.000 0.802 171 L CB 0.899 42.740 42.059 -0.364 0.000 1.180 171 L HN -0.188 nan 8.230 nan 0.000 0.454 172 K N 1.556 122.112 120.400 0.259 0.000 2.295 172 K HA 0.245 4.563 4.320 -0.003 0.000 0.270 172 K C -2.336 174.408 176.600 0.241 0.000 1.011 172 K CA -1.446 54.979 56.287 0.229 0.000 0.953 172 K CB 0.478 33.106 32.500 0.212 0.000 0.956 172 K HN 0.234 nan 8.250 nan 0.000 0.477 173 P HA 0.010 nan 4.420 nan 0.000 0.274 173 P C -0.542 176.932 177.300 0.290 0.000 1.231 173 P CA -0.300 62.933 63.100 0.222 0.000 0.790 173 P CB 0.239 32.045 31.700 0.176 0.000 0.951 174 F N -0.015 120.001 119.950 0.110 0.000 2.970 174 F HA -0.225 4.300 4.527 -0.002 0.000 0.251 174 F C -0.765 175.066 175.800 0.052 0.000 0.993 174 F CA 1.010 59.060 58.000 0.082 0.000 0.869 174 F CB -1.930 37.108 39.000 0.064 0.000 0.762 174 F HN 0.144 nan 8.300 nan 0.000 0.817 175 T N 1.031 115.603 114.554 0.031 0.000 2.876 175 T HA 0.346 4.695 4.350 -0.003 0.000 0.289 175 T C -0.462 174.149 174.700 -0.148 0.000 1.014 175 T CA -0.749 61.268 62.100 -0.139 0.000 0.986 175 T CB 2.385 71.182 68.868 -0.118 0.000 1.021 175 T HN 0.300 nan 8.240 nan 0.000 0.458 176 E N 1.831 121.855 120.200 -0.293 0.000 2.229 176 E HA 0.360 4.708 4.350 -0.003 0.000 0.283 176 E C -1.366 175.020 176.600 -0.356 0.000 1.030 176 E CA -0.436 55.846 56.400 -0.197 0.000 0.836 176 E CB 0.576 30.166 29.700 -0.184 0.000 1.068 176 E HN 0.540 nan 8.360 nan 0.000 0.401 177 Y N 2.087 122.364 120.300 -0.039 0.000 2.429 177 Y HA 0.397 4.945 4.550 -0.003 0.000 0.342 177 Y C -0.333 175.473 175.900 -0.156 0.000 1.004 177 Y CA -0.857 57.146 58.100 -0.162 0.000 1.075 177 Y CB 1.897 40.234 38.460 -0.205 0.000 1.214 177 Y HN 0.228 nan 8.280 nan 0.000 0.455 178 V N 3.956 123.763 119.914 -0.178 0.000 2.581 178 V HA 0.509 4.628 4.120 -0.003 0.000 0.303 178 V C -0.844 175.213 176.094 -0.062 0.000 1.041 178 V CA -1.008 61.281 62.300 -0.018 0.000 0.907 178 V CB 1.286 33.055 31.823 -0.090 0.000 0.994 178 V HN 0.511 nan 8.190 nan 0.000 0.442 179 F N 2.737 122.882 119.950 0.325 0.000 2.603 179 F HA 0.893 5.419 4.527 -0.003 0.000 0.317 179 F C 0.150 176.042 175.800 0.153 0.000 1.066 179 F CA -0.888 57.300 58.000 0.313 0.000 0.941 179 F CB 2.148 41.271 39.000 0.205 0.000 1.291 179 F HN 0.554 nan 8.300 nan 0.000 0.472 180 R N 1.492 122.086 120.500 0.156 0.000 2.663 180 R HA 0.860 5.198 4.340 -0.003 0.000 0.267 180 R C -2.307 174.004 176.300 0.018 0.000 1.038 180 R CA -0.853 55.211 56.100 -0.060 0.000 0.886 180 R CB 2.471 32.472 30.300 -0.499 0.000 1.249 180 R HN 0.826 nan 8.270 nan 0.000 0.463 181 I N 1.398 122.046 120.570 0.130 0.000 2.827 181 I HA 0.572 4.741 4.170 -0.003 0.000 0.298 181 I C -1.439 174.727 176.117 0.080 0.000 1.235 181 I CA -1.044 60.306 61.300 0.083 0.000 1.021 181 I CB 2.312 40.114 38.000 -0.329 0.000 1.259 181 I HN 0.942 nan 8.210 nan 0.000 0.427 182 R N 5.525 125.976 120.500 -0.081 0.000 2.836 182 R HA 0.882 5.220 4.340 -0.003 0.000 0.269 182 R C -1.456 174.877 176.300 0.056 0.000 1.010 182 R CA -0.660 55.310 56.100 -0.218 0.000 0.930 182 R CB 1.701 31.503 30.300 -0.830 0.000 1.218 182 R HN 0.756 nan 8.270 nan 0.000 0.473 183 C N 0.021 119.397 119.300 0.127 0.000 3.236 183 C HA 0.951 5.410 4.460 -0.003 0.000 0.312 183 C C -0.432 174.522 174.990 -0.060 0.000 1.374 183 C CA -0.844 58.206 59.018 0.053 0.000 1.455 183 C CB 1.371 28.999 27.740 -0.185 0.000 1.834 183 C HN 1.207 nan 8.230 nan 0.000 0.460 184 M N -0.191 119.188 119.600 -0.368 0.000 3.147 184 M HA 0.524 5.002 4.480 -0.003 0.000 0.276 184 M C -1.178 174.858 176.300 -0.441 0.000 1.211 184 M CA -0.622 54.388 55.300 -0.483 0.000 0.820 184 M CB 1.355 33.410 32.600 -0.909 0.000 1.621 184 M HN 0.836 nan 8.290 nan 0.000 0.507 185 K N 1.357 121.544 120.400 -0.355 0.000 2.489 185 K HA -0.010 4.308 4.320 -0.003 0.000 0.278 185 K C 0.992 177.435 176.600 -0.261 0.000 1.000 185 K CA 0.961 57.098 56.287 -0.249 0.000 1.012 185 K CB 0.696 33.095 32.500 -0.168 0.000 0.903 185 K HN 0.786 nan 8.250 nan 0.000 0.485 186 E N 2.364 122.459 120.200 -0.175 0.000 2.171 186 E HA -0.266 4.082 4.350 -0.003 0.000 0.197 186 E C 0.552 177.091 176.600 -0.100 0.000 0.997 186 E CA 1.900 58.225 56.400 -0.126 0.000 0.810 186 E CB -0.109 29.556 29.700 -0.059 0.000 0.738 186 E HN 0.744 nan 8.360 nan 0.000 0.467 187 D N -0.286 120.066 120.400 -0.079 0.000 2.349 187 D HA 0.059 4.698 4.640 -0.003 0.000 0.224 187 D C 1.402 177.640 176.300 -0.103 0.000 1.029 187 D CA 0.676 54.641 54.000 -0.058 0.000 0.879 187 D CB 0.210 41.007 40.800 -0.005 0.000 0.906 187 D HN 0.419 nan 8.370 nan 0.000 0.528 188 G N 0.194 108.883 108.800 -0.185 0.000 2.159 188 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.256 188 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.256 188 G C 0.052 174.804 174.900 -0.246 0.000 0.977 188 G CA 0.126 45.078 45.100 -0.247 0.000 0.652 188 G HN 0.454 nan 8.290 nan 0.000 0.531 189 K N 0.787 121.081 120.400 -0.177 0.000 2.257 189 K HA 0.583 4.902 4.320 -0.003 0.000 0.270 189 K C 0.768 177.268 176.600 -0.166 0.000 1.098 189 K CA 0.379 56.582 56.287 -0.141 0.000 0.943 189 K CB 1.010 33.498 32.500 -0.019 0.000 1.316 189 K HN 0.928 nan 8.250 nan 0.000 0.447 190 G N 1.745 110.326 108.800 -0.365 0.000 2.373 190 G HA2 0.017 3.975 3.960 -0.003 0.000 0.250 190 G HA3 0.017 3.975 3.960 -0.003 0.000 0.250 190 G C -2.069 172.389 174.900 -0.737 0.000 1.304 190 G CA -0.886 43.944 45.100 -0.451 0.000 0.948 190 G HN 0.310 nan 8.290 nan 0.000 0.474 191 Y N -0.881 119.298 120.300 -0.202 0.000 2.462 191 Y HA 0.614 5.163 4.550 -0.001 0.000 0.346 191 Y C -0.200 175.575 175.900 -0.207 0.000 0.976 191 Y CA -0.721 57.273 58.100 -0.176 0.000 1.044 191 Y CB 1.595 39.999 38.460 -0.092 0.000 1.230 191 Y HN 0.633 nan 8.280 nan 0.000 0.455 192 W N 2.546 123.831 121.300 -0.025 0.000 2.181 192 W HA 0.306 4.964 4.660 -0.004 0.000 0.335 192 W C 0.737 177.159 176.519 -0.160 0.000 1.310 192 W CA -0.033 57.221 57.345 -0.151 0.000 1.226 192 W CB 0.757 30.071 29.460 -0.242 0.000 1.155 192 W HN 0.588 nan 8.180 nan 0.000 0.565 193 S N 1.970 117.727 115.700 0.096 0.000 2.608 193 S HA 0.140 4.609 4.470 -0.003 0.000 0.261 193 S C 0.044 174.568 174.600 -0.128 0.000 1.314 193 S CA -0.915 57.277 58.200 -0.014 0.000 0.992 193 S CB 0.748 63.938 63.200 -0.017 0.000 0.935 193 S HN 0.416 nan 8.310 nan 0.000 0.564 194 D N 0.055 120.390 120.400 -0.109 0.000 2.360 194 D HA 0.170 4.808 4.640 -0.003 0.000 0.242 194 D C -0.330 175.862 176.300 -0.180 0.000 1.184 194 D CA -0.022 53.892 54.000 -0.142 0.000 0.930 194 D CB 0.224 41.005 40.800 -0.031 0.000 1.161 194 D HN 0.663 nan 8.370 nan 0.000 0.447 195 W N 0.846 122.099 121.300 -0.078 0.000 2.181 195 W HA 0.099 4.757 4.660 -0.003 0.000 0.335 195 W C 1.386 177.858 176.519 -0.078 0.000 1.310 195 W CA -0.483 56.786 57.345 -0.125 0.000 1.226 195 W CB 0.348 29.688 29.460 -0.201 0.000 1.155 195 W HN 0.198 nan 8.180 nan 0.000 0.565 196 S N 1.629 117.452 115.700 0.206 0.000 2.617 196 S HA 0.124 4.593 4.470 -0.003 0.000 0.255 196 S C 0.167 174.843 174.600 0.127 0.000 1.318 196 S CA -0.850 57.426 58.200 0.126 0.000 0.978 196 S CB 0.568 63.815 63.200 0.078 0.000 0.961 196 S HN 0.448 nan 8.310 nan 0.000 0.582 197 E N 1.311 121.577 120.200 0.111 0.000 2.398 197 E HA 0.144 4.493 4.350 -0.003 0.000 0.263 197 E C 0.046 176.712 176.600 0.110 0.000 1.046 197 E CA 0.123 56.585 56.400 0.103 0.000 0.908 197 E CB 0.356 30.116 29.700 0.101 0.000 0.963 197 E HN 0.641 nan 8.360 nan 0.000 0.431 198 E N 0.349 120.618 120.200 0.115 0.000 2.373 198 E HA 0.369 4.717 4.350 -0.003 0.000 0.267 198 E C -0.659 176.042 176.600 0.168 0.000 1.032 198 E CA -0.216 56.279 56.400 0.158 0.000 0.889 198 E CB 0.989 30.802 29.700 0.188 0.000 0.984 198 E HN 0.443 nan 8.360 nan 0.000 0.425 199 A N 2.150 125.106 122.820 0.227 0.000 2.414 199 A HA 0.622 4.941 4.320 -0.003 0.000 0.306 199 A C -0.787 176.985 177.584 0.314 0.000 1.054 199 A CA -0.644 51.522 52.037 0.216 0.000 0.724 199 A CB 1.793 20.900 19.000 0.179 0.000 1.267 199 A HN 0.464 nan 8.150 nan 0.000 0.418 200 S N -0.569 115.275 115.700 0.240 0.000 2.638 200 S HA 0.949 5.417 4.470 -0.003 0.000 0.302 200 S C -0.017 174.722 174.600 0.231 0.000 1.096 200 S CA -0.157 58.205 58.200 0.270 0.000 0.953 200 S CB 2.071 65.358 63.200 0.144 0.000 1.107 200 S HN 1.686 nan 8.310 nan 0.000 0.503 201 G N 0.303 109.268 108.800 0.275 0.000 2.698 201 G HA2 0.650 4.608 3.960 -0.003 0.000 0.293 201 G HA3 0.650 4.608 3.960 -0.003 0.000 0.293 201 G C -1.839 173.173 174.900 0.186 0.000 1.437 201 G CA -0.655 44.558 45.100 0.188 0.000 0.852 201 G HN 0.618 nan 8.290 nan 0.000 0.499 202 I N 1.597 122.225 120.570 0.098 0.000 2.436 202 I HA 0.330 4.499 4.170 -0.003 0.000 0.289 202 I C 0.823 176.980 176.117 0.067 0.000 1.010 202 I CA -0.855 60.497 61.300 0.086 0.000 1.098 202 I CB 2.255 40.273 38.000 0.031 0.000 1.266 202 I HN 0.628 nan 8.210 nan 0.000 0.434 203 T N 1.860 116.499 114.554 0.143 0.000 2.900 203 T HA 0.248 4.597 4.350 -0.003 0.000 0.307 203 T C -0.046 174.761 174.700 0.179 0.000 1.065 203 T CA -0.243 61.915 62.100 0.096 0.000 1.105 203 T CB 0.455 69.438 68.868 0.192 0.000 0.979 203 T HN 0.170 nan 8.240 nan 0.000 0.544 204 Y N 0.698 121.102 120.300 0.173 0.000 2.385 204 Y HA 0.227 4.775 4.550 -0.002 0.000 0.346 204 Y C 1.426 177.416 175.900 0.150 0.000 1.270 204 Y CA -0.625 57.562 58.100 0.145 0.000 1.472 204 Y CB 0.154 38.657 38.460 0.072 0.000 1.354 204 Y HN 0.695 nan 8.280 nan 0.000 0.611 205 E N 0.569 120.901 120.200 0.220 0.000 2.373 205 E HA -0.012 4.337 4.350 -0.003 0.000 0.263 205 E C -0.911 175.728 176.600 0.065 0.000 1.073 205 E CA -0.466 55.956 56.400 0.036 0.000 0.894 205 E CB 0.464 30.021 29.700 -0.238 0.000 1.008 205 E HN 0.388 nan 8.360 nan 0.000 0.420 206 D N 1.848 122.282 120.400 0.057 0.000 2.374 206 D HA 0.036 4.675 4.640 -0.003 0.000 0.240 206 D C 0.633 176.935 176.300 0.003 0.000 1.229 206 D CA 0.227 54.255 54.000 0.046 0.000 0.895 206 D CB 0.358 41.193 40.800 0.058 0.000 1.046 206 D HN 0.343 nan 8.370 nan 0.000 0.498 207 R N 3.519 124.011 120.500 -0.013 0.000 2.075 207 R HA -0.064 4.275 4.340 -0.003 0.000 0.232 207 R C -0.551 175.737 176.300 -0.020 0.000 1.126 207 R CA 1.744 57.825 56.100 -0.032 0.000 0.963 207 R CB -1.254 29.016 30.300 -0.050 0.000 0.858 207 R HN 0.353 nan 8.270 nan 0.000 0.435 208 P HA -0.066 nan 4.420 nan 0.000 0.218 208 P C 1.559 178.859 177.300 -0.000 0.000 1.149 208 P CA 2.244 65.342 63.100 -0.004 0.000 0.817 208 P CB -0.316 31.385 31.700 0.002 0.000 0.785 209 S N -0.386 115.317 115.700 0.006 0.000 2.387 209 S HA 0.071 4.540 4.470 -0.003 0.000 0.226 209 S C 2.341 176.942 174.600 0.002 0.000 1.026 209 S CA 2.406 60.612 58.200 0.010 0.000 0.972 209 S CB -0.893 62.320 63.200 0.021 0.000 0.814 209 S HN 0.479 nan 8.310 nan 0.000 0.477 210 K N 1.159 121.555 120.400 -0.007 0.000 2.148 210 K HA 0.014 4.333 4.320 -0.003 0.000 0.204 210 K C 1.829 178.420 176.600 -0.015 0.000 1.050 210 K CA 1.527 57.804 56.287 -0.016 0.000 0.942 210 K CB -0.759 31.721 32.500 -0.032 0.000 0.724 210 K HN 0.767 nan 8.250 nan 0.000 0.446 211 E N -0.272 119.919 120.200 -0.015 0.000 2.028 211 E HA -0.050 4.298 4.350 -0.003 0.000 0.190 211 E C 0.203 176.798 176.600 -0.009 0.000 0.984 211 E CA 1.108 57.500 56.400 -0.014 0.000 0.800 211 E CB -0.687 29.004 29.700 -0.015 0.000 0.758 211 E HN 0.483 nan 8.360 nan 0.000 0.448 212 P HA -0.038 nan 4.420 nan 0.000 0.222 212 P C 1.592 178.892 177.300 -0.001 0.000 1.147 212 P CA 2.116 65.215 63.100 -0.002 0.000 0.790 212 P CB -0.379 31.322 31.700 0.002 0.000 0.780 213 S N -2.227 113.473 115.700 -0.001 0.000 2.406 213 S HA 0.213 4.681 4.470 -0.003 0.000 0.224 213 S C 2.040 176.638 174.600 -0.003 0.000 1.030 213 S CA 1.579 59.779 58.200 -0.000 0.000 0.958 213 S CB -1.204 61.996 63.200 0.001 0.000 0.811 213 S HN 0.317 nan 8.310 nan 0.000 0.489 214 F N 0.098 120.044 119.950 -0.006 0.000 2.259 214 F HA 0.329 4.854 4.527 -0.003 0.000 0.298 214 F C 1.813 177.609 175.800 -0.006 0.000 1.088 214 F CA 0.662 58.657 58.000 -0.007 0.000 1.358 214 F CB -1.617 37.376 39.000 -0.011 0.000 1.040 214 F HN 0.685 nan 8.300 nan 0.000 0.505 215 W N 0.000 121.297 121.300 -0.005 0.000 2.388 215 W HA 0.000 4.658 4.660 -0.003 0.000 0.303 215 W CA 0.000 57.342 57.345 -0.005 0.000 1.226 215 W CB 0.000 29.457 29.460 -0.005 0.000 1.126 215 W HN 0.000 nan 8.180 nan 0.000 0.535