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 1jd2_1_X DATA FIRST_RESID 7 DATA SEQUENCE GYDRALSIFS PDGHIFQVEY ALEAVKRGTC AVGVKGKNCV VLGCERRSTL DATA SEQUENCE KLQDTITPSK VSKIDSHVVL SFSGLNADSR ILIEKARVEA QSHRLTLEDP DATA SEQUENCE VTVEYLTRYV AGVQQRYTQS GGVRPFGVST LIAGFDRDEP KLYQTEPSGI DATA SEQUENCE YSSWSAQTIG RNSKTVREFL EKNEXPPATV EECVKLTVRS LLEVVQTXXG DATA SEQUENCE AKNIEITVVK PDSDIVALSS EEINQYVTQI EQEKQEQ 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 7 G C 0.000 174.929 174.900 0.048 0.000 0.946 7 G CA 0.000 45.124 45.100 0.040 0.000 0.502 8 Y N 3.714 124.005 120.300 -0.015 0.000 2.605 8 Y HA 0.411 4.961 4.550 -0.000 0.000 0.336 8 Y C 0.210 176.096 175.900 -0.024 0.000 1.111 8 Y CA 0.427 58.517 58.100 -0.017 0.000 1.422 8 Y CB 0.869 39.320 38.460 -0.014 0.000 1.193 8 Y HN 0.252 nan 8.280 nan 0.000 0.526 9 D N 4.177 124.254 120.400 -0.538 0.000 2.822 9 D HA 0.075 4.715 4.640 -0.000 0.000 0.327 9 D C -0.106 175.932 176.300 -0.437 0.000 1.577 9 D CA -0.449 53.328 54.000 -0.370 0.000 0.785 9 D CB -0.209 40.481 40.800 -0.182 0.000 1.199 9 D HN 0.347 nan 8.370 nan 0.000 0.443 10 R N 0.948 120.995 120.500 -0.755 0.000 2.640 10 R HA 0.379 4.719 4.340 -0.000 0.000 0.270 10 R C -0.176 175.993 176.300 -0.219 0.000 1.024 10 R CA 0.057 55.906 56.100 -0.419 0.000 1.085 10 R CB 0.701 30.772 30.300 -0.381 0.000 0.963 10 R HN 0.259 nan 8.270 nan 0.000 0.426 11 A N 6.179 128.918 122.820 -0.135 0.000 2.410 11 A HA 0.160 4.480 4.320 -0.000 0.000 0.292 11 A C 1.239 178.789 177.584 -0.056 0.000 1.232 11 A CA -0.230 51.751 52.037 -0.094 0.000 0.893 11 A CB 0.086 19.034 19.000 -0.086 0.000 1.131 11 A HN 0.835 nan 8.150 nan 0.000 0.530 12 L N 1.828 123.031 121.223 -0.034 0.000 2.298 12 L HA 0.057 4.397 4.340 -0.000 0.000 0.209 12 L C 0.845 177.703 176.870 -0.020 0.000 1.084 12 L CA 0.451 55.294 54.840 0.004 0.000 0.816 12 L CB -0.008 42.079 42.059 0.047 0.000 0.967 12 L HN 0.551 nan 8.230 nan 0.000 0.460 13 S N 2.429 118.092 115.700 -0.060 0.000 2.473 13 S HA 0.439 4.909 4.470 -0.000 0.000 0.312 13 S C 0.049 174.534 174.600 -0.191 0.000 1.087 13 S CA -0.358 57.777 58.200 -0.108 0.000 1.077 13 S CB -0.108 63.024 63.200 -0.113 0.000 1.065 13 S HN 0.176 nan 8.310 nan 0.000 0.510 14 I N -1.432 119.033 120.570 -0.174 0.000 3.067 14 I HA 0.720 4.890 4.170 -0.000 0.000 0.312 14 I C -0.972 175.007 176.117 -0.230 0.000 1.073 14 I CA -1.250 59.922 61.300 -0.212 0.000 1.016 14 I CB 1.145 39.101 38.000 -0.073 0.000 1.227 14 I HN 0.126 nan 8.210 nan 0.000 0.456 15 F N 1.645 121.542 119.950 -0.089 0.000 2.371 15 F HA 0.540 5.067 4.527 -0.000 0.000 0.329 15 F C 0.931 176.635 175.800 -0.161 0.000 1.107 15 F CA -0.319 57.597 58.000 -0.139 0.000 1.137 15 F CB 1.693 40.636 39.000 -0.094 0.000 1.214 15 F HN 0.671 nan 8.300 nan 0.000 0.536 16 S N 1.618 117.292 115.700 -0.044 0.000 2.689 16 S HA 0.547 5.017 4.470 -0.000 0.000 0.306 16 S C -2.159 172.402 174.600 -0.066 0.000 1.104 16 S CA -1.459 56.674 58.200 -0.111 0.000 0.973 16 S CB 1.836 64.786 63.200 -0.417 0.000 1.121 16 S HN 0.303 nan 8.310 nan 0.000 0.523 17 P HA -0.198 nan 4.420 nan 0.000 0.219 17 P C 0.336 177.608 177.300 -0.047 0.000 1.153 17 P CA 2.094 65.185 63.100 -0.015 0.000 0.865 17 P CB -0.287 31.425 31.700 0.020 0.000 0.788 18 D N -3.509 116.847 120.400 -0.074 0.000 2.328 18 D HA 0.250 4.890 4.640 -0.000 0.000 0.221 18 D C 1.046 177.325 176.300 -0.034 0.000 1.072 18 D CA 0.282 54.233 54.000 -0.081 0.000 0.850 18 D CB -0.646 40.076 40.800 -0.130 0.000 0.922 18 D HN 0.135 nan 8.370 nan 0.000 0.516 19 G N 0.105 108.866 108.800 -0.065 0.000 2.160 19 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 19 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 19 G C -0.243 174.715 174.900 0.096 0.000 1.022 19 G CA -0.053 44.992 45.100 -0.090 0.000 0.741 19 G HN 0.591 nan 8.290 nan 0.000 0.508 20 H N -1.325 117.664 119.070 -0.136 0.000 2.710 20 H HA 0.613 5.169 4.556 -0.000 0.000 0.361 20 H C -0.028 175.212 175.328 -0.147 0.000 1.175 20 H CA -0.945 55.035 56.048 -0.113 0.000 1.206 20 H CB 1.896 31.552 29.762 -0.178 0.000 1.750 20 H HN 0.100 nan 8.280 nan 0.000 0.553 21 I N 2.904 123.463 120.570 -0.019 0.000 2.405 21 I HA -0.015 4.155 4.170 -0.000 0.000 0.280 21 I C 0.321 176.363 176.117 -0.125 0.000 1.027 21 I CA -0.357 60.870 61.300 -0.122 0.000 1.161 21 I CB 0.517 38.443 38.000 -0.123 0.000 1.300 21 I HN 0.466 nan 8.210 nan 0.000 0.463 22 F N 3.058 122.907 119.950 -0.169 0.000 2.021 22 F HA -0.284 4.243 4.527 -0.000 0.000 0.297 22 F C 2.547 177.983 175.800 -0.607 0.000 1.152 22 F CA 1.631 59.327 58.000 -0.506 0.000 1.201 22 F CB -0.683 37.986 39.000 -0.551 0.000 0.951 22 F HN 0.493 nan 8.300 nan 0.000 0.504 23 Q N 0.274 119.986 119.800 -0.147 0.000 2.242 23 Q HA -0.191 4.149 4.340 -0.000 0.000 0.211 23 Q C 2.465 178.481 176.000 0.026 0.000 0.992 23 Q CA 1.645 57.431 55.803 -0.027 0.000 0.889 23 Q CB -1.152 27.601 28.738 0.024 0.000 0.913 23 Q HN 0.359 nan 8.270 nan 0.000 0.422 24 V N 0.270 120.183 119.914 -0.002 0.000 2.255 24 V HA -0.220 3.900 4.120 -0.000 0.000 0.243 24 V C 2.269 178.413 176.094 0.083 0.000 1.038 24 V CA 1.925 64.249 62.300 0.039 0.000 1.008 24 V CB -0.553 31.279 31.823 0.015 0.000 0.645 24 V HN 0.296 nan 8.190 nan 0.000 0.449 25 E N -0.595 119.649 120.200 0.073 0.000 2.114 25 E HA -0.253 4.097 4.350 -0.000 0.000 0.199 25 E C 2.159 178.920 176.600 0.268 0.000 1.008 25 E CA 1.805 58.297 56.400 0.154 0.000 0.810 25 E CB -0.234 29.584 29.700 0.198 0.000 0.739 25 E HN 0.635 nan 8.360 nan 0.000 0.456 26 Y N -0.151 120.231 120.300 0.137 0.000 2.207 26 Y HA -0.134 4.416 4.550 -0.000 0.000 0.287 26 Y C 2.258 178.200 175.900 0.070 0.000 1.156 26 Y CA 0.836 58.990 58.100 0.091 0.000 1.182 26 Y CB -1.276 37.230 38.460 0.077 0.000 0.979 26 Y HN 0.145 nan 8.280 nan 0.000 0.521 27 A N 0.200 123.159 122.820 0.231 0.000 1.908 27 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 27 A C 2.438 180.100 177.584 0.131 0.000 1.181 27 A CA 1.560 53.688 52.037 0.151 0.000 0.627 27 A CB -1.197 17.876 19.000 0.122 0.000 0.818 27 A HN 0.448 nan 8.150 nan 0.000 0.445 28 L N -0.442 120.862 121.223 0.135 0.000 2.081 28 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 28 L C 2.646 179.574 176.870 0.097 0.000 1.080 28 L CA 1.474 56.380 54.840 0.110 0.000 0.754 28 L CB -0.477 41.649 42.059 0.112 0.000 0.893 28 L HN 0.390 nan 8.230 nan 0.000 0.433 29 E N -0.120 120.148 120.200 0.113 0.000 2.106 29 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 29 E C 2.301 178.931 176.600 0.051 0.000 0.984 29 E CA 1.291 57.735 56.400 0.073 0.000 0.806 29 E CB -0.257 29.478 29.700 0.057 0.000 0.750 29 E HN 0.488 nan 8.360 nan 0.000 0.458 30 A N 1.098 123.956 122.820 0.063 0.000 2.019 30 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 30 A C 2.557 180.174 177.584 0.055 0.000 1.164 30 A CA 1.190 53.258 52.037 0.052 0.000 0.644 30 A CB -0.479 18.558 19.000 0.062 0.000 0.805 30 A HN 0.127 nan 8.150 nan 0.000 0.449 31 V N 0.241 120.193 119.914 0.063 0.000 2.307 31 V HA -0.259 3.861 4.120 -0.000 0.000 0.245 31 V C 2.356 178.467 176.094 0.028 0.000 1.045 31 V CA 2.168 64.502 62.300 0.057 0.000 1.024 31 V CB -0.722 31.136 31.823 0.058 0.000 0.651 31 V HN 0.523 nan 8.190 nan 0.000 0.449 32 K N 0.107 120.522 120.400 0.025 0.000 2.113 32 K HA -0.253 4.067 4.320 -0.000 0.000 0.208 32 K C 2.343 178.943 176.600 -0.000 0.000 1.047 32 K CA 1.762 58.054 56.287 0.009 0.000 0.928 32 K CB -0.300 32.209 32.500 0.016 0.000 0.716 32 K HN 0.349 nan 8.250 nan 0.000 0.446 33 R N 1.190 121.693 120.500 0.006 0.000 2.189 33 R HA -0.039 4.301 4.340 -0.000 0.000 0.218 33 R C 0.811 177.107 176.300 -0.006 0.000 1.074 33 R CA 0.609 56.709 56.100 -0.001 0.000 0.991 33 R CB -0.059 30.242 30.300 0.002 0.000 0.883 33 R HN 0.112 nan 8.270 nan 0.000 0.457 34 G N 0.316 109.114 108.800 -0.003 0.000 2.537 34 G HA2 0.144 4.104 3.960 -0.000 0.000 0.273 34 G HA3 0.144 4.104 3.960 -0.000 0.000 0.273 34 G C -0.355 174.512 174.900 -0.055 0.000 1.189 34 G CA -0.120 44.969 45.100 -0.018 0.000 0.881 34 G HN 0.358 nan 8.290 nan 0.000 0.535 35 T N -2.183 112.320 114.554 -0.084 0.000 2.856 35 T HA 0.115 4.465 4.350 -0.000 0.000 0.329 35 T C 0.964 175.591 174.700 -0.121 0.000 1.094 35 T CA -0.254 61.784 62.100 -0.102 0.000 1.112 35 T CB 0.435 69.229 68.868 -0.124 0.000 1.009 35 T HN 0.745 nan 8.240 nan 0.000 0.550 36 C N 1.839 121.074 119.300 -0.108 0.000 2.560 36 C HA 0.785 5.245 4.460 -0.000 0.000 0.334 36 C C 0.463 175.371 174.990 -0.138 0.000 1.404 36 C CA 0.399 59.351 59.018 -0.110 0.000 2.410 36 C CB -0.584 27.098 27.740 -0.096 0.000 2.268 36 C HN 1.404 nan 8.230 nan 0.000 0.673 37 A N 1.337 124.080 122.820 -0.129 0.000 2.594 37 A HA 0.657 4.977 4.320 -0.000 0.000 0.296 37 A C -1.139 176.378 177.584 -0.111 0.000 1.056 37 A CA 0.048 52.005 52.037 -0.132 0.000 0.693 37 A CB 0.882 19.785 19.000 -0.163 0.000 1.278 37 A HN 2.000 nan 8.150 nan 0.000 0.408 38 V N 0.188 120.045 119.914 -0.096 0.000 3.159 38 V HA 1.002 5.122 4.120 -0.000 0.000 0.308 38 V C -0.164 175.890 176.094 -0.067 0.000 1.190 38 V CA 0.390 62.639 62.300 -0.086 0.000 1.037 38 V CB 2.446 34.223 31.823 -0.076 0.000 1.060 38 V HN 2.290 nan 8.190 nan 0.000 0.437 39 G N 1.680 110.445 108.800 -0.058 0.000 2.755 39 G HA2 0.710 4.670 3.960 -0.000 0.000 0.297 39 G HA3 0.710 4.670 3.960 -0.000 0.000 0.297 39 G C -1.490 173.397 174.900 -0.021 0.000 1.441 39 G CA 0.120 45.199 45.100 -0.035 0.000 0.964 39 G HN 1.739 nan 8.290 nan 0.000 0.540 40 V N -1.141 118.769 119.914 -0.006 0.000 3.012 40 V HA 0.918 5.038 4.120 -0.000 0.000 0.307 40 V C -0.913 175.186 176.094 0.008 0.000 1.166 40 V CA -1.322 60.984 62.300 0.010 0.000 0.974 40 V CB 2.020 33.856 31.823 0.023 0.000 1.040 40 V HN 1.127 nan 8.190 nan 0.000 0.428 41 K N 2.789 123.195 120.400 0.010 0.000 2.221 41 K HA 0.857 5.177 4.320 -0.000 0.000 0.258 41 K C 0.228 176.842 176.600 0.023 0.000 0.944 41 K CA -0.107 56.181 56.287 0.003 0.000 0.823 41 K CB 2.120 34.603 32.500 -0.029 0.000 1.113 41 K HN 1.103 nan 8.250 nan 0.000 0.431 42 G N 1.624 110.449 108.800 0.041 0.000 2.666 42 G HA2 0.026 3.986 3.960 -0.000 0.000 0.207 42 G HA3 0.026 3.986 3.960 -0.000 0.000 0.207 42 G C 0.123 175.062 174.900 0.065 0.000 1.481 42 G CA -0.463 44.671 45.100 0.056 0.000 1.071 42 G HN 0.719 nan 8.290 nan 0.000 0.572 43 K N -0.028 120.418 120.400 0.077 0.000 2.354 43 K HA 0.058 4.378 4.320 -0.000 0.000 0.194 43 K C 0.466 177.137 176.600 0.119 0.000 1.038 43 K CA 0.586 56.921 56.287 0.081 0.000 1.052 43 K CB 0.034 32.570 32.500 0.060 0.000 0.861 43 K HN 0.642 nan 8.250 nan 0.000 0.535 44 N N 0.209 118.997 118.700 0.146 0.000 2.453 44 N HA 0.063 4.803 4.740 -0.000 0.000 0.267 44 N C -0.528 175.141 175.510 0.264 0.000 1.482 44 N CA -0.238 52.922 53.050 0.184 0.000 0.841 44 N CB -0.367 38.173 38.487 0.089 0.000 1.408 44 N HN 0.218 nan 8.380 nan 0.000 0.490 45 C N -2.368 117.133 119.300 0.334 0.000 3.037 45 C HA 0.776 5.236 4.460 -0.000 0.000 0.335 45 C C -1.521 173.571 174.990 0.169 0.000 1.333 45 C CA -0.637 58.598 59.018 0.361 0.000 1.211 45 C CB 1.186 29.050 27.740 0.207 0.000 1.377 45 C HN -0.031 nan 8.230 nan 0.000 0.451 46 V N 0.342 120.326 119.914 0.117 0.000 3.087 46 V HA 0.874 4.994 4.120 -0.000 0.000 0.306 46 V C -0.602 175.510 176.094 0.029 0.000 1.187 46 V CA -0.444 61.866 62.300 0.017 0.000 0.999 46 V CB 1.813 33.587 31.823 -0.082 0.000 1.049 46 V HN 1.102 nan 8.190 nan 0.000 0.431 47 V N 3.467 123.384 119.914 0.005 0.000 2.962 47 V HA 0.673 4.793 4.120 -0.000 0.000 0.313 47 V C -0.934 175.148 176.094 -0.020 0.000 1.099 47 V CA -0.724 61.572 62.300 -0.007 0.000 0.971 47 V CB 2.226 34.035 31.823 -0.023 0.000 1.028 47 V HN 0.680 nan 8.190 nan 0.000 0.430 48 L N 1.924 123.130 121.223 -0.029 0.000 2.436 48 L HA 0.879 5.219 4.340 -0.000 0.000 0.268 48 L C 0.158 176.996 176.870 -0.054 0.000 0.974 48 L CA -0.420 54.398 54.840 -0.038 0.000 0.826 48 L CB 2.189 44.232 42.059 -0.027 0.000 1.291 48 L HN 0.840 nan 8.230 nan 0.000 0.406 49 G N 0.964 109.725 108.800 -0.066 0.000 2.498 49 G HA2 0.750 4.710 3.960 -0.000 0.000 0.312 49 G HA3 0.750 4.710 3.960 -0.000 0.000 0.312 49 G C -1.251 173.595 174.900 -0.090 0.000 1.230 49 G CA -0.476 44.577 45.100 -0.078 0.000 0.968 49 G HN 0.665 nan 8.290 nan 0.000 0.481 50 C N 0.038 119.282 119.300 -0.093 0.000 2.985 50 C HA 0.620 5.080 4.460 -0.000 0.000 0.332 50 C C -0.291 174.639 174.990 -0.099 0.000 1.164 50 C CA -1.155 57.796 59.018 -0.112 0.000 1.347 50 C CB 1.191 28.855 27.740 -0.128 0.000 1.764 50 C HN 1.013 nan 8.230 nan 0.000 0.489 51 E N 1.292 121.429 120.200 -0.104 0.000 2.231 51 E HA 0.638 4.988 4.350 -0.000 0.000 0.277 51 E C -0.768 175.782 176.600 -0.083 0.000 0.999 51 E CA -0.573 55.776 56.400 -0.086 0.000 0.827 51 E CB 0.988 30.639 29.700 -0.082 0.000 1.101 51 E HN 0.570 nan 8.360 nan 0.000 0.393 52 R N 2.219 122.681 120.500 -0.064 0.000 2.265 52 R HA 0.224 4.564 4.340 -0.000 0.000 0.319 52 R C 0.030 176.303 176.300 -0.045 0.000 1.006 52 R CA -0.838 55.229 56.100 -0.054 0.000 0.880 52 R CB 1.131 31.407 30.300 -0.041 0.000 1.077 52 R HN 0.534 nan 8.270 nan 0.000 0.454 53 R N 1.843 122.317 120.500 -0.043 0.000 2.501 53 R HA -0.075 4.265 4.340 -0.000 0.000 0.319 53 R C -0.474 175.812 176.300 -0.024 0.000 0.913 53 R CA 0.704 56.785 56.100 -0.032 0.000 1.104 53 R CB 0.391 30.677 30.300 -0.023 0.000 0.901 53 R HN 0.562 nan 8.270 nan 0.000 0.407 54 S N 2.593 118.279 115.700 -0.023 0.000 2.601 54 S HA 0.041 4.511 4.470 -0.000 0.000 0.244 54 S C 0.901 175.492 174.600 -0.015 0.000 1.001 54 S CA -0.322 57.866 58.200 -0.019 0.000 0.984 54 S CB 0.865 64.053 63.200 -0.021 0.000 0.842 54 S HN 0.707 nan 8.310 nan 0.000 0.474 55 T N 2.127 116.673 114.554 -0.014 0.000 2.867 55 T HA 0.104 4.454 4.350 -0.000 0.000 0.268 55 T C 0.205 174.900 174.700 -0.009 0.000 1.057 55 T CA 0.922 63.015 62.100 -0.011 0.000 1.136 55 T CB 0.028 68.889 68.868 -0.010 0.000 0.874 55 T HN 0.137 nan 8.240 nan 0.000 0.466 56 L N 1.263 122.482 121.223 -0.008 0.000 2.438 56 L HA 0.583 4.923 4.340 -0.000 0.000 0.270 56 L C -0.409 176.457 176.870 -0.006 0.000 0.972 56 L CA -0.905 53.932 54.840 -0.006 0.000 0.831 56 L CB 1.797 43.854 42.059 -0.004 0.000 1.273 56 L HN -0.094 nan 8.230 nan 0.000 0.405 57 K N 3.762 124.159 120.400 -0.006 0.000 2.427 57 K HA 0.680 5.000 4.320 -0.000 0.000 0.252 57 K C -0.673 175.925 176.600 -0.004 0.000 0.931 57 K CA -0.558 55.726 56.287 -0.006 0.000 0.793 57 K CB 2.327 34.822 32.500 -0.008 0.000 1.211 57 K HN 0.449 nan 8.250 nan 0.000 0.426 58 L N 2.432 123.653 121.223 -0.003 0.000 0.967 58 L HA -0.055 4.285 4.340 -0.000 0.000 0.500 58 L C -0.540 176.329 176.870 -0.001 0.000 0.800 58 L CA 0.514 55.352 54.840 -0.002 0.000 1.783 58 L CB -0.945 41.113 42.059 -0.002 0.000 1.335 58 L HN 0.724 nan 8.230 nan 0.000 0.356 59 Q N -0.067 119.733 119.800 -0.001 0.000 2.544 59 Q HA 0.317 4.657 4.340 -0.000 0.000 0.194 59 Q C -0.302 175.699 176.000 0.001 0.000 1.104 59 Q CA 0.237 56.040 55.803 0.001 0.000 1.131 59 Q CB 0.575 29.314 28.738 0.001 0.000 1.210 59 Q HN 0.272 nan 8.270 nan 0.000 0.639 60 D N 0.266 120.668 120.400 0.003 0.000 2.420 60 D HA 0.074 4.714 4.640 -0.000 0.000 0.255 60 D C -0.468 175.835 176.300 0.004 0.000 1.185 60 D CA -0.417 53.586 54.000 0.003 0.000 0.904 60 D CB 0.662 41.465 40.800 0.004 0.000 1.102 60 D HN 0.498 nan 8.370 nan 0.000 0.534 61 T N 2.784 117.340 114.554 0.003 0.000 4.034 61 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 61 T C 2.237 176.940 174.700 0.006 0.000 1.142 61 T CA 0.339 62.441 62.100 0.003 0.000 1.064 61 T CB -1.415 67.454 68.868 0.001 0.000 1.074 61 T HN 0.646 nan 8.240 nan 0.000 0.604 62 I N -1.303 119.273 120.570 0.010 0.000 3.128 62 I HA -0.346 3.824 4.170 -0.000 0.000 0.208 62 I C 1.054 177.180 176.117 0.015 0.000 0.807 62 I CA 1.606 62.914 61.300 0.012 0.000 1.159 62 I CB -2.924 35.083 38.000 0.011 0.000 0.912 62 I HN 0.264 nan 8.210 nan 0.000 0.348 63 T N 5.015 119.578 114.554 0.015 0.000 2.720 63 T HA -0.015 4.335 4.350 -0.000 0.000 0.255 63 T C -1.885 172.832 174.700 0.027 0.000 1.021 63 T CA -0.067 62.045 62.100 0.020 0.000 1.145 63 T CB -0.530 68.348 68.868 0.017 0.000 1.036 63 T HN 0.474 nan 8.240 nan 0.000 0.479 64 P HA -0.005 nan 4.420 nan 0.000 0.242 64 P C 0.232 177.569 177.300 0.062 0.000 1.116 64 P CA -0.048 63.083 63.100 0.053 0.000 0.954 64 P CB -0.281 31.459 31.700 0.068 0.000 0.908 65 S N 2.383 118.112 115.700 0.048 0.000 2.568 65 S HA 0.045 4.515 4.470 -0.000 0.000 0.282 65 S C 1.317 175.955 174.600 0.062 0.000 1.338 65 S CA -0.422 57.800 58.200 0.037 0.000 1.045 65 S CB 1.112 64.328 63.200 0.026 0.000 0.873 65 S HN 0.192 nan 8.310 nan 0.000 0.516 66 K N 1.080 121.494 120.400 0.024 0.000 2.211 66 K HA 0.101 4.420 4.320 -0.000 0.000 0.203 66 K C -0.010 176.623 176.600 0.055 0.000 1.050 66 K CA 0.633 56.922 56.287 0.004 0.000 0.945 66 K CB -0.207 32.215 32.500 -0.130 0.000 0.732 66 K HN 0.587 nan 8.250 nan 0.000 0.451 67 V N 1.233 121.170 119.914 0.039 0.000 2.347 67 V HA 0.267 4.387 4.120 -0.000 0.000 0.280 67 V C -0.516 175.612 176.094 0.056 0.000 1.021 67 V CA -0.647 61.681 62.300 0.047 0.000 0.847 67 V CB 1.506 33.339 31.823 0.016 0.000 0.990 67 V HN 0.034 nan 8.190 nan 0.000 0.444 68 S N 4.211 119.952 115.700 0.067 0.000 2.549 68 S HA 0.520 4.990 4.470 -0.000 0.000 0.297 68 S C -0.295 174.322 174.600 0.030 0.000 1.115 68 S CA -0.817 57.411 58.200 0.047 0.000 1.059 68 S CB 1.629 64.855 63.200 0.044 0.000 1.046 68 S HN 0.652 nan 8.310 nan 0.000 0.506 69 K N 1.850 122.265 120.400 0.024 0.000 2.234 69 K HA 0.353 4.673 4.320 -0.000 0.000 0.282 69 K C 0.243 176.849 176.600 0.011 0.000 1.039 69 K CA -0.439 55.859 56.287 0.019 0.000 0.928 69 K CB 0.456 32.973 32.500 0.028 0.000 1.039 69 K HN 0.442 nan 8.250 nan 0.000 0.470 70 I N 1.028 121.596 120.570 -0.005 0.000 3.526 70 I HA 0.087 4.257 4.170 -0.000 0.000 0.294 70 I C 0.351 176.473 176.117 0.010 0.000 1.229 70 I CA 0.821 62.118 61.300 -0.006 0.000 1.408 70 I CB -0.107 37.876 38.000 -0.027 0.000 1.127 70 I HN 0.657 nan 8.210 nan 0.000 0.439 71 D N -0.788 119.619 120.400 0.013 0.000 2.663 71 D HA 0.048 4.688 4.640 -0.000 0.000 0.233 71 D C 0.818 177.198 176.300 0.135 0.000 1.240 71 D CA 0.287 54.341 54.000 0.091 0.000 0.774 71 D CB 1.788 42.688 40.800 0.165 0.000 1.443 71 D HN -0.043 nan 8.370 nan 0.000 0.441 72 S N 1.224 117.029 115.700 0.176 0.000 2.462 72 S HA -0.286 4.184 4.470 -0.000 0.000 0.251 72 S C 1.225 175.956 174.600 0.219 0.000 1.018 72 S CA 1.863 60.158 58.200 0.159 0.000 0.988 72 S CB -0.612 62.659 63.200 0.118 0.000 0.766 72 S HN 0.655 nan 8.310 nan 0.000 0.504 73 H N -1.375 117.731 119.070 0.061 0.000 2.916 73 H HA 0.647 5.203 4.556 -0.000 0.000 0.262 73 H C -0.457 174.937 175.328 0.111 0.000 1.178 73 H CA -0.471 55.635 56.048 0.096 0.000 1.090 73 H CB -0.352 29.470 29.762 0.100 0.000 1.657 73 H HN 0.311 nan 8.280 nan 0.000 0.601 74 V N 1.790 121.567 119.914 -0.228 0.000 2.777 74 V HA 0.413 4.533 4.120 -0.000 0.000 0.306 74 V C -0.274 175.766 176.094 -0.090 0.000 1.112 74 V CA -0.817 61.345 62.300 -0.229 0.000 0.917 74 V CB 2.251 33.830 31.823 -0.407 0.000 1.018 74 V HN 0.281 nan 8.190 nan 0.000 0.426 75 V N 2.830 122.719 119.914 -0.042 0.000 3.046 75 V HA 0.876 4.996 4.120 -0.000 0.000 0.316 75 V C -0.845 175.248 176.094 -0.001 0.000 1.104 75 V CA -0.998 61.296 62.300 -0.009 0.000 1.006 75 V CB 2.176 34.007 31.823 0.013 0.000 1.058 75 V HN 0.848 nan 8.190 nan 0.000 0.440 76 L N 2.191 123.424 121.223 0.018 0.000 2.445 76 L HA 0.918 5.258 4.340 -0.000 0.000 0.262 76 L C -0.426 176.493 176.870 0.081 0.000 0.974 76 L CA -0.046 54.816 54.840 0.036 0.000 0.822 76 L CB 2.304 44.373 42.059 0.016 0.000 1.339 76 L HN 1.135 nan 8.230 nan 0.000 0.409 77 S N 2.521 118.280 115.700 0.098 0.000 2.599 77 S HA 0.854 5.324 4.470 -0.000 0.000 0.287 77 S C -0.802 173.912 174.600 0.191 0.000 1.105 77 S CA -0.644 57.630 58.200 0.124 0.000 0.899 77 S CB 1.885 65.089 63.200 0.007 0.000 1.100 77 S HN 0.763 nan 8.310 nan 0.000 0.482 78 F N -1.425 118.505 119.950 -0.033 0.000 2.715 78 F HA 0.911 5.438 4.527 -0.000 0.000 0.318 78 F C -1.098 174.685 175.800 -0.028 0.000 1.141 78 F CA -0.934 57.046 58.000 -0.033 0.000 0.950 78 F CB 1.320 40.298 39.000 -0.037 0.000 1.374 78 F HN 0.554 nan 8.300 nan 0.000 0.477 79 S N 0.289 116.000 115.700 0.019 0.000 2.619 79 S HA 0.852 5.322 4.470 -0.000 0.000 0.280 79 S C -0.292 174.411 174.600 0.173 0.000 1.150 79 S CA -0.178 57.972 58.200 -0.083 0.000 0.978 79 S CB 1.114 64.272 63.200 -0.069 0.000 1.041 79 S HN 1.524 nan 8.310 nan 0.000 0.485 80 G N 1.566 110.488 108.800 0.202 0.000 2.332 80 G HA2 0.166 4.126 3.960 -0.000 0.000 0.265 80 G HA3 0.166 4.126 3.960 -0.000 0.000 0.265 80 G C -1.752 173.299 174.900 0.252 0.000 1.329 80 G CA -1.171 44.059 45.100 0.218 0.000 0.949 80 G HN 0.649 nan 8.290 nan 0.000 0.476 81 L N 1.721 123.047 121.223 0.172 0.000 2.534 81 L HA 0.093 4.433 4.340 -0.000 0.000 0.271 81 L C 1.840 178.806 176.870 0.160 0.000 1.178 81 L CA 0.027 54.944 54.840 0.128 0.000 0.907 81 L CB 0.190 42.290 42.059 0.070 0.000 1.164 81 L HN 0.671 nan 8.230 nan 0.000 0.482 82 N N 2.600 121.420 118.700 0.200 0.000 2.043 82 N HA -0.247 4.493 4.740 -0.000 0.000 0.193 82 N C 1.872 177.365 175.510 -0.028 0.000 1.037 82 N CA 1.252 54.428 53.050 0.210 0.000 0.851 82 N CB -0.020 38.590 38.487 0.205 0.000 1.027 82 N HN 0.851 nan 8.380 nan 0.000 0.422 83 A N 2.000 124.820 122.820 -0.000 0.000 1.859 83 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 83 A C 1.725 179.270 177.584 -0.066 0.000 1.209 83 A CA 2.280 54.299 52.037 -0.030 0.000 0.639 83 A CB -0.890 18.106 19.000 -0.006 0.000 0.835 83 A HN 0.222 nan 8.150 nan 0.000 0.450 84 D N -0.021 120.359 120.400 -0.034 0.000 2.149 84 D HA -0.193 4.447 4.640 -0.000 0.000 0.194 84 D C 2.407 178.635 176.300 -0.120 0.000 1.001 84 D CA 2.028 56.044 54.000 0.027 0.000 0.849 84 D CB -0.573 40.311 40.800 0.140 0.000 0.939 84 D HN 0.641 nan 8.370 nan 0.000 0.449 85 S N 0.507 115.987 115.700 -0.367 0.000 2.387 85 S HA -0.219 4.251 4.470 -0.000 0.000 0.230 85 S C 1.909 176.257 174.600 -0.420 0.000 1.035 85 S CA 0.851 58.670 58.200 -0.635 0.000 1.014 85 S CB -0.329 61.899 63.200 -1.620 0.000 0.836 85 S HN 0.231 nan 8.310 nan 0.000 0.466 86 R N 0.406 120.733 120.500 -0.288 0.000 2.083 86 R HA -0.022 4.318 4.340 -0.000 0.000 0.237 86 R C 2.192 178.417 176.300 -0.124 0.000 1.137 86 R CA 1.640 57.641 56.100 -0.166 0.000 0.951 86 R CB -0.754 29.490 30.300 -0.094 0.000 0.851 86 R HN 0.394 nan 8.270 nan 0.000 0.434 87 I N 1.082 121.597 120.570 -0.092 0.000 2.163 87 I HA -0.260 3.910 4.170 -0.000 0.000 0.243 87 I C 2.318 178.349 176.117 -0.144 0.000 1.085 87 I CA 1.338 62.609 61.300 -0.047 0.000 1.347 87 I CB -0.443 37.602 38.000 0.076 0.000 1.044 87 I HN 0.135 nan 8.210 nan 0.000 0.408 88 L N -0.566 120.473 121.223 -0.307 0.000 2.083 88 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 88 L C 2.444 179.176 176.870 -0.229 0.000 1.083 88 L CA 1.251 55.846 54.840 -0.409 0.000 0.752 88 L CB -0.303 41.416 42.059 -0.567 0.000 0.899 88 L HN 0.220 nan 8.230 nan 0.000 0.433 89 I N -0.402 120.057 120.570 -0.185 0.000 2.142 89 I HA -0.320 3.850 4.170 -0.000 0.000 0.240 89 I C 2.560 178.649 176.117 -0.047 0.000 1.078 89 I CA 1.439 62.675 61.300 -0.107 0.000 1.343 89 I CB -0.236 37.704 38.000 -0.100 0.000 1.046 89 I HN 0.258 nan 8.210 nan 0.000 0.405 90 E N 1.759 121.936 120.200 -0.038 0.000 2.023 90 E HA -0.258 4.092 4.350 -0.000 0.000 0.196 90 E C 2.091 178.713 176.600 0.037 0.000 1.003 90 E CA 1.756 58.157 56.400 0.002 0.000 0.809 90 E CB -0.117 29.586 29.700 0.005 0.000 0.755 90 E HN 0.215 nan 8.360 nan 0.000 0.449 91 K N -0.222 120.203 120.400 0.042 0.000 2.218 91 K HA -0.193 4.127 4.320 -0.000 0.000 0.205 91 K C 2.056 178.826 176.600 0.284 0.000 1.046 91 K CA 1.116 57.484 56.287 0.134 0.000 0.933 91 K CB -0.212 32.338 32.500 0.082 0.000 0.728 91 K HN 0.267 nan 8.250 nan 0.000 0.454 92 A N 1.304 124.231 122.820 0.178 0.000 1.874 92 A HA -0.084 4.236 4.320 -0.000 0.000 0.214 92 A C 2.054 179.700 177.584 0.103 0.000 1.189 92 A CA 0.760 52.934 52.037 0.229 0.000 0.615 92 A CB -0.278 18.778 19.000 0.094 0.000 0.830 92 A HN 0.160 nan 8.150 nan 0.000 0.443 93 R N -0.420 120.112 120.500 0.054 0.000 2.103 93 R HA -0.133 4.207 4.340 -0.000 0.000 0.242 93 R C 2.017 178.334 176.300 0.027 0.000 1.142 93 R CA 1.619 57.738 56.100 0.032 0.000 0.960 93 R CB -0.642 29.671 30.300 0.022 0.000 0.858 93 R HN 0.385 nan 8.270 nan 0.000 0.439 94 V N 0.877 120.811 119.914 0.034 0.000 2.261 94 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 94 V C 2.188 178.270 176.094 -0.020 0.000 1.047 94 V CA 2.147 64.458 62.300 0.018 0.000 1.015 94 V CB -0.497 31.346 31.823 0.033 0.000 0.642 94 V HN 0.307 nan 8.190 nan 0.000 0.446 95 E N 0.556 120.706 120.200 -0.083 0.000 2.273 95 E HA -0.208 4.142 4.350 -0.000 0.000 0.198 95 E C 1.988 178.542 176.600 -0.078 0.000 1.002 95 E CA 1.454 57.723 56.400 -0.219 0.000 0.828 95 E CB -0.405 28.856 29.700 -0.732 0.000 0.747 95 E HN 0.563 nan 8.360 nan 0.000 0.491 96 A N 0.095 122.901 122.820 -0.025 0.000 1.898 96 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 96 A C 2.082 179.693 177.584 0.044 0.000 1.181 96 A CA 1.510 53.556 52.037 0.016 0.000 0.620 96 A CB -0.379 18.640 19.000 0.032 0.000 0.819 96 A HN 0.224 nan 8.150 nan 0.000 0.442 97 Q N -0.652 119.166 119.800 0.029 0.000 2.062 97 Q HA -0.059 4.281 4.340 -0.000 0.000 0.196 97 Q C 2.340 178.354 176.000 0.023 0.000 0.967 97 Q CA 1.463 57.283 55.803 0.028 0.000 0.832 97 Q CB -1.030 27.719 28.738 0.018 0.000 0.899 97 Q HN 0.581 nan 8.270 nan 0.000 0.442 98 S N 0.216 115.923 115.700 0.011 0.000 2.488 98 S HA -0.193 4.277 4.470 -0.000 0.000 0.246 98 S C 1.679 176.288 174.600 0.015 0.000 0.992 98 S CA 1.123 59.323 58.200 0.000 0.000 0.963 98 S CB -0.128 63.063 63.200 -0.016 0.000 0.754 98 S HN 0.430 nan 8.310 nan 0.000 0.519 99 H N 0.346 119.365 119.070 -0.085 0.000 2.476 99 H HA 0.236 4.792 4.556 -0.000 0.000 0.292 99 H C 2.150 177.414 175.328 -0.107 0.000 1.019 99 H CA 0.479 56.451 56.048 -0.126 0.000 1.330 99 H CB 0.125 29.772 29.762 -0.191 0.000 1.451 99 H HN 0.397 nan 8.280 nan 0.000 0.535 100 R N 0.223 120.763 120.500 0.066 0.000 2.066 100 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 100 R C 2.440 178.704 176.300 -0.061 0.000 1.131 100 R CA 1.207 57.312 56.100 0.009 0.000 0.955 100 R CB -0.353 29.963 30.300 0.027 0.000 0.851 100 R HN 0.137 nan 8.270 nan 0.000 0.432 101 L N 1.131 122.328 121.223 -0.043 0.000 2.081 101 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 101 L C 2.152 178.974 176.870 -0.080 0.000 1.080 101 L CA 2.369 57.179 54.840 -0.050 0.000 0.754 101 L CB -0.445 41.595 42.059 -0.032 0.000 0.893 101 L HN 0.367 nan 8.230 nan 0.000 0.433 102 T N -5.224 109.255 114.554 -0.125 0.000 3.023 102 T HA 0.165 4.515 4.350 -0.000 0.000 0.253 102 T C 1.220 175.797 174.700 -0.206 0.000 1.038 102 T CA -0.037 61.977 62.100 -0.143 0.000 0.962 102 T CB 0.167 68.961 68.868 -0.124 0.000 1.018 102 T HN 0.156 nan 8.240 nan 0.000 0.521 103 L N 0.308 121.356 121.223 -0.292 0.000 2.993 103 L HA 0.440 4.780 4.340 -0.000 0.000 0.264 103 L C 0.240 176.994 176.870 -0.193 0.000 1.154 103 L CA 0.442 55.098 54.840 -0.308 0.000 0.972 103 L CB -0.489 41.220 42.059 -0.582 0.000 1.373 103 L HN 0.402 nan 8.230 nan 0.000 0.564 104 E N 1.859 121.969 120.200 -0.150 0.000 2.252 104 E HA -0.221 4.129 4.350 -0.000 0.000 0.199 104 E C -0.647 175.909 176.600 -0.073 0.000 1.352 104 E CA 0.547 56.894 56.400 -0.088 0.000 0.682 104 E CB -0.752 28.906 29.700 -0.070 0.000 1.142 104 E HN 0.287 nan 8.360 nan 0.000 0.367 105 D N -0.609 119.756 120.400 -0.058 0.000 2.575 105 D HA 0.092 4.732 4.640 -0.000 0.000 0.214 105 D C -2.779 173.558 176.300 0.062 0.000 1.100 105 D CA -0.976 53.013 54.000 -0.017 0.000 0.790 105 D CB 1.186 41.977 40.800 -0.016 0.000 2.767 105 D HN -0.172 nan 8.370 nan 0.000 0.474 106 P HA 0.129 nan 4.420 nan 0.000 0.269 106 P C 0.243 177.589 177.300 0.077 0.000 1.215 106 P CA -0.520 62.604 63.100 0.040 0.000 0.780 106 P CB 0.434 32.019 31.700 -0.193 0.000 0.898 107 V N -0.332 119.596 119.914 0.023 0.000 2.872 107 V HA 0.224 4.344 4.120 -0.000 0.000 0.307 107 V C 0.717 176.854 176.094 0.072 0.000 1.072 107 V CA -0.197 61.985 62.300 -0.196 0.000 1.148 107 V CB -0.643 31.025 31.823 -0.259 0.000 0.954 107 V HN 0.736 nan 8.190 nan 0.000 0.490 108 T N 1.130 115.690 114.554 0.010 0.000 2.913 108 T HA 0.431 4.781 4.350 -0.000 0.000 0.287 108 T C 1.107 175.829 174.700 0.036 0.000 1.008 108 T CA -0.141 62.009 62.100 0.083 0.000 1.067 108 T CB 1.446 70.359 68.868 0.075 0.000 0.996 108 T HN 0.583 nan 8.240 nan 0.000 0.513 109 V N 1.247 121.170 119.914 0.016 0.000 2.287 109 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 109 V C 2.902 178.839 176.094 -0.262 0.000 1.053 109 V CA 2.126 64.377 62.300 -0.081 0.000 1.027 109 V CB -1.029 30.791 31.823 -0.006 0.000 0.646 109 V HN 1.030 nan 8.190 nan 0.000 0.447 110 E N -0.007 120.009 120.200 -0.307 0.000 2.049 110 E HA -0.304 4.045 4.350 -0.000 0.000 0.198 110 E C 2.200 178.620 176.600 -0.301 0.000 1.007 110 E CA 2.350 58.451 56.400 -0.499 0.000 0.809 110 E CB -0.418 29.187 29.700 -0.160 0.000 0.749 110 E HN 0.709 nan 8.360 nan 0.000 0.450 111 Y N 1.234 121.402 120.300 -0.220 0.000 2.070 111 Y HA -0.245 4.305 4.550 -0.000 0.000 0.280 111 Y C 2.485 178.271 175.900 -0.190 0.000 1.148 111 Y CA 1.976 59.967 58.100 -0.182 0.000 1.125 111 Y CB -0.556 37.800 38.460 -0.172 0.000 0.975 111 Y HN 0.093 nan 8.280 nan 0.000 0.492 112 L N -0.143 121.084 121.223 0.006 0.000 2.081 112 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 112 L C 1.998 178.772 176.870 -0.160 0.000 1.080 112 L CA 2.631 57.454 54.840 -0.028 0.000 0.754 112 L CB -1.306 40.738 42.059 -0.026 0.000 0.893 112 L HN 0.403 nan 8.230 nan 0.000 0.433 113 T N -0.449 113.934 114.554 -0.284 0.000 2.668 113 T HA -0.236 4.114 4.350 -0.000 0.000 0.262 113 T C 1.902 176.288 174.700 -0.525 0.000 1.045 113 T CA 1.675 63.556 62.100 -0.365 0.000 1.152 113 T CB -0.212 68.365 68.868 -0.486 0.000 0.864 113 T HN 0.334 nan 8.240 nan 0.000 0.419 114 R N -0.423 119.658 120.500 -0.697 0.000 2.139 114 R HA -0.177 4.163 4.340 -0.000 0.000 0.243 114 R C 2.247 178.243 176.300 -0.507 0.000 1.145 114 R CA 1.387 57.008 56.100 -0.797 0.000 0.976 114 R CB -0.421 29.508 30.300 -0.619 0.000 0.866 114 R HN 0.491 nan 8.270 nan 0.000 0.449 115 Y N 0.500 120.458 120.300 -0.569 0.000 2.092 115 Y HA -0.170 4.380 4.550 -0.000 0.000 0.282 115 Y C 2.024 177.752 175.900 -0.286 0.000 1.126 115 Y CA 1.662 59.502 58.100 -0.432 0.000 1.111 115 Y CB -0.729 37.492 38.460 -0.398 0.000 0.987 115 Y HN -0.149 nan 8.280 nan 0.000 0.489 116 V N 1.191 120.828 119.914 -0.461 0.000 2.278 116 V HA -0.401 3.719 4.120 -0.000 0.000 0.251 116 V C 2.744 178.586 176.094 -0.420 0.000 1.062 116 V CA 2.169 64.172 62.300 -0.495 0.000 1.038 116 V CB -1.888 29.762 31.823 -0.288 0.000 0.646 116 V HN 0.603 nan 8.190 nan 0.000 0.447 117 A N 0.609 123.226 122.820 -0.339 0.000 1.851 117 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 117 A C 2.493 179.972 177.584 -0.175 0.000 1.195 117 A CA 2.277 54.182 52.037 -0.220 0.000 0.622 117 A CB -1.542 17.321 19.000 -0.228 0.000 0.831 117 A HN 0.566 nan 8.150 nan 0.000 0.444 118 G N -0.708 107.964 108.800 -0.214 0.000 2.475 118 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.220 118 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.220 118 G C 1.491 176.325 174.900 -0.110 0.000 1.125 118 G CA 1.368 46.392 45.100 -0.127 0.000 0.755 118 G HN 0.362 nan 8.290 nan 0.000 0.565 119 V N 0.308 120.073 119.914 -0.248 0.000 2.287 119 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 119 V C 2.887 179.027 176.094 0.077 0.000 1.053 119 V CA 2.385 64.588 62.300 -0.162 0.000 1.027 119 V CB -0.674 30.895 31.823 -0.423 0.000 0.646 119 V HN 0.443 nan 8.190 nan 0.000 0.447 120 Q N -0.719 119.056 119.800 -0.041 0.000 2.050 120 Q HA -0.254 4.086 4.340 -0.000 0.000 0.202 120 Q C 2.486 178.603 176.000 0.194 0.000 0.980 120 Q CA 1.705 57.577 55.803 0.115 0.000 0.840 120 Q CB -0.336 28.401 28.738 -0.001 0.000 0.898 120 Q HN 0.561 nan 8.270 nan 0.000 0.424 121 Q N 1.384 121.242 119.800 0.097 0.000 2.077 121 Q HA -0.237 4.103 4.340 -0.000 0.000 0.206 121 Q C 1.929 177.986 176.000 0.095 0.000 0.989 121 Q CA 1.653 57.508 55.803 0.085 0.000 0.853 121 Q CB -0.183 28.585 28.738 0.051 0.000 0.907 121 Q HN 0.267 nan 8.270 nan 0.000 0.418 122 R N -0.939 119.622 120.500 0.101 0.000 2.096 122 R HA -0.192 4.148 4.340 -0.000 0.000 0.240 122 R C 2.146 178.466 176.300 0.034 0.000 1.139 122 R CA 1.914 58.044 56.100 0.048 0.000 0.952 122 R CB -0.351 29.968 30.300 0.033 0.000 0.854 122 R HN 0.324 nan 8.270 nan 0.000 0.436 123 Y N -0.435 119.893 120.300 0.047 0.000 2.639 123 Y HA -0.127 4.423 4.550 -0.000 0.000 0.297 123 Y C 2.268 178.152 175.900 -0.026 0.000 1.151 123 Y CA 1.498 59.600 58.100 0.004 0.000 1.335 123 Y CB -0.039 38.413 38.460 -0.013 0.000 0.994 123 Y HN 0.223 nan 8.280 nan 0.000 0.548 124 T N -2.186 112.434 114.554 0.110 0.000 3.107 124 T HA -0.006 4.344 4.350 -0.000 0.000 0.249 124 T C 0.753 175.427 174.700 -0.044 0.000 1.096 124 T CA 0.292 62.410 62.100 0.029 0.000 1.012 124 T CB -0.178 68.706 68.868 0.027 0.000 0.977 124 T HN 0.558 nan 8.240 nan 0.000 0.527 125 Q N -0.063 119.708 119.800 -0.049 0.000 2.155 125 Q HA 0.456 4.796 4.340 -0.000 0.000 0.278 125 Q C -0.998 174.947 176.000 -0.091 0.000 0.851 125 Q CA -0.596 55.156 55.803 -0.086 0.000 1.052 125 Q CB 0.528 29.215 28.738 -0.084 0.000 1.307 125 Q HN 0.183 nan 8.270 nan 0.000 0.403 126 S N 0.060 115.697 115.700 -0.105 0.000 2.536 126 S HA 0.786 5.256 4.470 -0.000 0.000 0.298 126 S C 0.117 174.650 174.600 -0.112 0.000 1.083 126 S CA -0.395 57.727 58.200 -0.130 0.000 0.995 126 S CB 1.692 64.763 63.200 -0.217 0.000 1.058 126 S HN 0.491 nan 8.310 nan 0.000 0.488 127 G N 0.093 108.829 108.800 -0.107 0.000 2.569 127 G HA2 0.445 4.405 3.960 -0.000 0.000 0.249 127 G HA3 0.445 4.405 3.960 -0.000 0.000 0.249 127 G C 1.020 175.880 174.900 -0.066 0.000 1.216 127 G CA 0.063 45.099 45.100 -0.105 0.000 0.845 127 G HN 1.496 nan 8.290 nan 0.000 0.568 128 G N -1.716 107.058 108.800 -0.042 0.000 2.296 128 G HA2 0.100 4.060 3.960 -0.000 0.000 0.282 128 G HA3 0.100 4.060 3.960 -0.000 0.000 0.282 128 G C 0.251 175.269 174.900 0.197 0.000 1.014 128 G CA 1.169 46.399 45.100 0.215 0.000 0.812 128 G HN 2.144 nan 8.290 nan 0.000 0.508 129 V N -3.288 116.676 119.914 0.083 0.000 2.777 129 V HA 0.862 4.982 4.120 -0.000 0.000 0.306 129 V C -0.094 176.030 176.094 0.050 0.000 1.112 129 V CA -0.922 61.414 62.300 0.060 0.000 0.917 129 V CB 1.503 33.335 31.823 0.015 0.000 1.018 129 V HN 0.864 nan 8.190 nan 0.000 0.426 130 R N 3.522 124.035 120.500 0.021 0.000 2.500 130 R HA 0.778 5.118 4.340 -0.000 0.000 0.275 130 R C -2.667 173.595 176.300 -0.063 0.000 1.051 130 R CA -1.531 54.565 56.100 -0.006 0.000 1.088 130 R CB 0.478 30.770 30.300 -0.014 0.000 1.063 130 R HN 0.502 nan 8.270 nan 0.000 0.511 131 P HA -0.044 nan 4.420 nan 0.000 0.270 131 P C -0.946 176.265 177.300 -0.149 0.000 1.227 131 P CA -0.008 63.072 63.100 -0.033 0.000 0.788 131 P CB 0.294 32.022 31.700 0.047 0.000 0.926 132 F N 0.068 119.977 119.950 -0.068 0.000 2.456 132 F HA 0.292 4.819 4.527 -0.000 0.000 0.358 132 F C 1.705 177.479 175.800 -0.043 0.000 1.095 132 F CA 0.361 58.290 58.000 -0.118 0.000 1.216 132 F CB 0.297 39.181 39.000 -0.192 0.000 1.125 132 F HN 0.255 nan 8.300 nan 0.000 0.549 133 G N 3.584 112.468 108.800 0.139 0.000 3.458 133 G HA2 0.467 4.427 3.960 -0.000 0.000 0.256 133 G HA3 0.467 4.427 3.960 -0.000 0.000 0.256 133 G C -0.815 174.163 174.900 0.130 0.000 0.938 133 G CA -0.082 45.087 45.100 0.114 0.000 1.890 133 G HN 0.436 nan 8.290 nan 0.000 0.639 134 V N -0.607 119.388 119.914 0.134 0.000 3.216 134 V HA 0.751 4.871 4.120 -0.000 0.000 0.302 134 V C -0.437 175.714 176.094 0.095 0.000 1.286 134 V CA -0.862 61.510 62.300 0.120 0.000 1.048 134 V CB 2.218 34.063 31.823 0.036 0.000 1.081 134 V HN 0.277 nan 8.190 nan 0.000 0.442 135 S N 0.584 116.350 115.700 0.111 0.000 2.546 135 S HA 0.878 5.348 4.470 -0.000 0.000 0.274 135 S C -0.662 173.997 174.600 0.098 0.000 1.121 135 S CA -0.241 58.007 58.200 0.081 0.000 0.887 135 S CB 2.083 65.322 63.200 0.066 0.000 1.094 135 S HN 1.168 nan 8.310 nan 0.000 0.474 136 T N 0.667 115.265 114.554 0.074 0.000 2.906 136 T HA 0.771 5.121 4.350 -0.000 0.000 0.295 136 T C -1.235 173.508 174.700 0.072 0.000 1.075 136 T CA -0.824 61.325 62.100 0.082 0.000 1.005 136 T CB 0.950 69.845 68.868 0.045 0.000 1.136 136 T HN 0.416 nan 8.240 nan 0.000 0.498 137 L N 1.905 123.166 121.223 0.064 0.000 2.376 137 L HA 0.621 4.961 4.340 -0.000 0.000 0.275 137 L C -0.988 175.920 176.870 0.062 0.000 0.987 137 L CA -0.908 53.967 54.840 0.059 0.000 0.828 137 L CB 1.576 43.643 42.059 0.013 0.000 1.249 137 L HN 0.622 nan 8.230 nan 0.000 0.409 138 I N 2.732 123.355 120.570 0.088 0.000 2.569 138 I HA 0.846 5.016 4.170 -0.000 0.000 0.296 138 I C -0.248 175.915 176.117 0.077 0.000 1.028 138 I CA -0.354 60.981 61.300 0.059 0.000 1.082 138 I CB 2.221 40.243 38.000 0.038 0.000 1.264 138 I HN 0.681 nan 8.210 nan 0.000 0.429 139 A N 3.544 126.378 122.820 0.024 0.000 2.608 139 A HA 0.966 5.286 4.320 -0.000 0.000 0.292 139 A C -0.587 176.965 177.584 -0.053 0.000 1.066 139 A CA 0.046 52.081 52.037 -0.003 0.000 0.676 139 A CB 1.675 20.663 19.000 -0.021 0.000 1.277 139 A HN 1.030 nan 8.150 nan 0.000 0.413 140 G N -0.794 107.930 108.800 -0.127 0.000 2.399 140 G HA2 0.558 4.518 3.960 -0.000 0.000 0.256 140 G HA3 0.558 4.518 3.960 -0.000 0.000 0.256 140 G C -1.853 172.929 174.900 -0.196 0.000 1.236 140 G CA -0.425 44.630 45.100 -0.074 0.000 0.914 140 G HN 1.006 nan 8.290 nan 0.000 0.482 141 F N 0.649 120.665 119.950 0.111 0.000 2.556 141 F HA 0.470 4.997 4.527 -0.000 0.000 0.314 141 F C 0.535 176.460 175.800 0.208 0.000 1.106 141 F CA -0.701 57.384 58.000 0.142 0.000 0.911 141 F CB 2.373 41.444 39.000 0.118 0.000 1.190 141 F HN 0.397 nan 8.300 nan 0.000 0.448 142 D N 1.085 121.683 120.400 0.331 0.000 1.706 142 D HA -0.081 4.559 4.640 -0.000 0.000 0.299 142 D C 0.492 176.913 176.300 0.201 0.000 1.173 142 D CA 1.075 55.218 54.000 0.238 0.000 1.020 142 D CB -0.164 40.737 40.800 0.170 0.000 1.690 142 D HN 0.432 nan 8.370 nan 0.000 0.585 143 R N 0.738 121.242 120.500 0.007 0.000 1.620 143 R HA -0.203 4.137 4.340 -0.000 0.000 0.183 143 R C -0.334 175.982 176.300 0.026 0.000 0.543 143 R CA 0.858 56.960 56.100 0.004 0.000 0.340 143 R CB -1.252 29.047 30.300 -0.001 0.000 1.560 143 R HN 0.446 nan 8.270 nan 0.000 0.569 144 D N -2.525 117.947 120.400 0.121 0.000 2.335 144 D HA -0.045 4.595 4.640 -0.000 0.000 0.284 144 D C 0.218 176.727 176.300 0.349 0.000 1.096 144 D CA -0.472 53.618 54.000 0.150 0.000 0.844 144 D CB -0.120 40.713 40.800 0.055 0.000 1.454 144 D HN 0.348 nan 8.370 nan 0.000 0.526 145 E N 2.992 123.343 120.200 0.252 0.000 2.480 145 E HA 0.082 4.432 4.350 -0.000 0.000 0.258 145 E C -2.063 174.667 176.600 0.215 0.000 0.984 145 E CA -1.300 55.222 56.400 0.203 0.000 0.930 145 E CB 0.707 30.480 29.700 0.122 0.000 0.936 145 E HN 0.049 nan 8.360 nan 0.000 0.466 146 P HA 0.211 nan 4.420 nan 0.000 0.281 146 P C -1.315 175.837 177.300 -0.247 0.000 1.249 146 P CA -0.440 62.405 63.100 -0.426 0.000 0.810 146 P CB 1.151 32.652 31.700 -0.332 0.000 1.008 147 K N 1.864 122.085 120.400 -0.299 0.000 2.422 147 K HA 0.635 4.955 4.320 -0.000 0.000 0.251 147 K C -0.954 175.631 176.600 -0.025 0.000 0.933 147 K CA -0.908 55.344 56.287 -0.058 0.000 0.798 147 K CB 2.336 34.923 32.500 0.145 0.000 1.238 147 K HN 0.419 nan 8.250 nan 0.000 0.428 148 L N 2.193 123.407 121.223 -0.015 0.000 2.464 148 L HA 0.530 4.870 4.340 -0.000 0.000 0.266 148 L C -1.918 174.963 176.870 0.019 0.000 0.965 148 L CA -0.403 54.465 54.840 0.046 0.000 0.833 148 L CB 1.492 43.557 42.059 0.010 0.000 1.296 148 L HN 0.634 nan 8.230 nan 0.000 0.405 149 Y N 2.176 122.550 120.300 0.123 0.000 2.609 149 Y HA 0.650 5.200 4.550 -0.000 0.000 0.342 149 Y C -0.712 175.324 175.900 0.225 0.000 1.058 149 Y CA -0.611 57.608 58.100 0.199 0.000 1.055 149 Y CB 2.147 40.702 38.460 0.157 0.000 1.292 149 Y HN 0.578 nan 8.280 nan 0.000 0.476 150 Q N 1.224 121.312 119.800 0.480 0.000 2.359 150 Q HA 0.575 4.915 4.340 -0.000 0.000 0.274 150 Q C -1.622 174.575 176.000 0.329 0.000 1.074 150 Q CA -0.787 55.219 55.803 0.337 0.000 0.810 150 Q CB 2.585 31.516 28.738 0.322 0.000 1.342 150 Q HN 0.813 nan 8.270 nan 0.000 0.427 151 T N 0.002 114.682 114.554 0.210 0.000 2.881 151 T HA 0.567 4.917 4.350 -0.000 0.000 0.290 151 T C -0.746 174.028 174.700 0.122 0.000 1.000 151 T CA -0.738 61.469 62.100 0.178 0.000 0.978 151 T CB 1.556 70.475 68.868 0.086 0.000 0.997 151 T HN 0.657 nan 8.240 nan 0.000 0.443 152 E N 2.736 123.011 120.200 0.125 0.000 2.235 152 E HA 0.475 4.825 4.350 -0.000 0.000 0.265 152 E C -2.312 174.342 176.600 0.090 0.000 0.940 152 E CA -2.598 53.862 56.400 0.099 0.000 0.819 152 E CB 1.618 31.380 29.700 0.104 0.000 1.206 152 E HN 0.230 nan 8.360 nan 0.000 0.409 153 P HA -0.289 nan 4.420 nan 0.000 0.218 153 P C 1.459 178.817 177.300 0.097 0.000 1.147 153 P CA 2.185 65.347 63.100 0.103 0.000 0.827 153 P CB 0.023 31.788 31.700 0.109 0.000 0.778 154 S N -2.096 113.654 115.700 0.084 0.000 2.419 154 S HA -0.037 4.433 4.470 -0.000 0.000 0.233 154 S C 1.882 176.528 174.600 0.078 0.000 1.016 154 S CA 1.431 59.674 58.200 0.071 0.000 0.974 154 S CB -1.317 61.919 63.200 0.061 0.000 0.786 154 S HN 0.330 nan 8.310 nan 0.000 0.492 155 G N 0.156 109.011 108.800 0.091 0.000 2.253 155 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.209 155 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.209 155 G C -0.014 174.978 174.900 0.154 0.000 0.997 155 G CA -0.120 45.038 45.100 0.096 0.000 0.640 155 G HN 0.533 nan 8.290 nan 0.000 0.496 156 I N 1.889 122.539 120.570 0.135 0.000 2.813 156 I HA 0.521 4.691 4.170 -0.000 0.000 0.287 156 I C 0.389 176.640 176.117 0.223 0.000 1.196 156 I CA -0.287 61.093 61.300 0.134 0.000 1.421 156 I CB 0.244 38.289 38.000 0.075 0.000 1.365 156 I HN 0.466 nan 8.210 nan 0.000 0.591 157 Y N 3.880 124.223 120.300 0.071 0.000 2.609 157 Y HA 0.829 5.379 4.550 -0.000 0.000 0.336 157 Y C -0.930 175.043 175.900 0.122 0.000 1.129 157 Y CA -1.066 57.103 58.100 0.114 0.000 1.040 157 Y CB 1.038 39.549 38.460 0.084 0.000 1.310 157 Y HN 0.633 nan 8.280 nan 0.000 0.460 158 S N 0.093 115.869 115.700 0.126 0.000 2.645 158 S HA 0.626 5.096 4.470 -0.000 0.000 0.268 158 S C -1.282 173.289 174.600 -0.048 0.000 1.110 158 S CA -0.639 57.513 58.200 -0.081 0.000 0.823 158 S CB 0.616 63.637 63.200 -0.299 0.000 1.091 158 S HN 1.530 nan 8.310 nan 0.000 0.466 159 S N -0.551 114.883 115.700 -0.443 0.000 2.651 159 S HA 0.867 5.337 4.470 -0.000 0.000 0.291 159 S C -1.449 172.788 174.600 -0.604 0.000 1.141 159 S CA -0.667 57.121 58.200 -0.685 0.000 1.027 159 S CB 0.331 62.850 63.200 -1.135 0.000 1.043 159 S HN 0.788 nan 8.310 nan 0.000 0.530 160 W N -0.271 120.879 121.300 -0.250 0.000 3.032 160 W HA 0.494 5.154 4.660 -0.000 0.000 0.335 160 W C 0.902 177.346 176.519 -0.127 0.000 1.154 160 W CA -0.754 56.506 57.345 -0.142 0.000 1.204 160 W CB 1.821 31.230 29.460 -0.085 0.000 1.416 160 W HN 0.676 nan 8.180 nan 0.000 0.521 161 S N 1.130 116.919 115.700 0.149 0.000 2.428 161 S HA 0.335 4.805 4.470 -0.000 0.000 0.230 161 S C 0.437 175.089 174.600 0.087 0.000 1.014 161 S CA 0.941 59.182 58.200 0.070 0.000 0.957 161 S CB 0.017 63.246 63.200 0.049 0.000 0.784 161 S HN 0.511 nan 8.310 nan 0.000 0.499 162 A N 0.373 123.278 122.820 0.142 0.000 2.594 162 A HA 0.756 5.076 4.320 -0.000 0.000 0.296 162 A C -1.209 176.379 177.584 0.007 0.000 1.061 162 A CA -0.626 51.451 52.037 0.066 0.000 0.689 162 A CB 1.556 20.585 19.000 0.048 0.000 1.280 162 A HN 0.078 nan 8.150 nan 0.000 0.406 163 Q N -0.220 119.501 119.800 -0.132 0.000 2.829 163 Q HA 0.737 5.077 4.340 -0.000 0.000 0.296 163 Q C -1.028 174.800 176.000 -0.287 0.000 0.893 163 Q CA 0.363 55.934 55.803 -0.387 0.000 0.772 163 Q CB 1.573 29.798 28.738 -0.855 0.000 1.489 163 Q HN 1.663 nan 8.270 nan 0.000 0.420 164 T N 0.915 115.273 114.554 -0.327 0.000 2.816 164 T HA 0.876 5.226 4.350 -0.000 0.000 0.299 164 T C -1.554 173.027 174.700 -0.199 0.000 1.230 164 T CA -0.085 61.891 62.100 -0.207 0.000 1.007 164 T CB 0.806 69.588 68.868 -0.144 0.000 1.289 164 T HN 0.872 nan 8.240 nan 0.000 0.508 165 I N -0.813 119.676 120.570 -0.136 0.000 2.918 165 I HA 0.856 5.026 4.170 -0.000 0.000 0.301 165 I C -0.116 175.951 176.117 -0.083 0.000 1.312 165 I CA -0.769 60.472 61.300 -0.099 0.000 1.007 165 I CB 1.722 39.678 38.000 -0.073 0.000 1.281 165 I HN 1.216 nan 8.210 nan 0.000 0.440 166 G N 3.100 111.865 108.800 -0.060 0.000 2.423 166 G HA2 0.058 4.018 3.960 -0.000 0.000 0.684 166 G HA3 0.058 4.018 3.960 -0.000 0.000 0.684 166 G C -0.816 174.056 174.900 -0.047 0.000 1.309 166 G CA -0.652 44.413 45.100 -0.058 0.000 0.950 166 G HN 1.253 nan 8.290 nan 0.000 0.587 167 R N 0.116 120.591 120.500 -0.043 0.000 2.537 167 R HA 0.254 4.594 4.340 -0.000 0.000 0.281 167 R C 0.612 176.888 176.300 -0.041 0.000 0.988 167 R CA 0.974 57.053 56.100 -0.035 0.000 1.077 167 R CB -0.397 29.884 30.300 -0.033 0.000 0.932 167 R HN 1.083 nan 8.270 nan 0.000 0.409 168 N N 0.434 119.114 118.700 -0.032 0.000 2.782 168 N HA -0.255 4.485 4.740 -0.000 0.000 0.251 168 N C 0.296 175.783 175.510 -0.040 0.000 1.101 168 N CA 1.044 54.074 53.050 -0.033 0.000 0.764 168 N CB -0.891 37.573 38.487 -0.039 0.000 1.122 168 N HN 0.856 nan 8.380 nan 0.000 0.561 169 S N -0.216 115.458 115.700 -0.043 0.000 2.355 169 S HA -0.149 4.321 4.470 -0.000 0.000 0.222 169 S C 1.716 176.290 174.600 -0.043 0.000 1.031 169 S CA 1.172 59.338 58.200 -0.056 0.000 0.993 169 S CB -0.160 63.000 63.200 -0.067 0.000 0.859 169 S HN 0.299 nan 8.310 nan 0.000 0.453 170 K N 1.463 121.846 120.400 -0.028 0.000 2.059 170 K HA -0.111 4.209 4.320 -0.000 0.000 0.212 170 K C 2.245 178.844 176.600 -0.002 0.000 1.050 170 K CA 2.168 58.447 56.287 -0.013 0.000 0.927 170 K CB -1.126 31.373 32.500 -0.001 0.000 0.714 170 K HN 0.518 nan 8.250 nan 0.000 0.447 171 T N -0.186 114.367 114.554 -0.002 0.000 2.545 171 T HA -0.184 4.166 4.350 -0.000 0.000 0.261 171 T C 1.710 176.429 174.700 0.032 0.000 1.097 171 T CA 1.750 63.856 62.100 0.011 0.000 1.189 171 T CB -0.728 68.138 68.868 -0.004 0.000 0.863 171 T HN 0.158 nan 8.240 nan 0.000 0.405 172 V N 1.717 121.637 119.914 0.010 0.000 2.469 172 V HA -0.207 3.913 4.120 -0.000 0.000 0.251 172 V C 2.560 178.709 176.094 0.092 0.000 1.064 172 V CA 2.204 64.527 62.300 0.038 0.000 1.066 172 V CB -0.602 31.195 31.823 -0.044 0.000 0.667 172 V HN 0.388 nan 8.190 nan 0.000 0.461 173 R N -0.539 119.975 120.500 0.023 0.000 2.103 173 R HA -0.242 4.098 4.340 -0.000 0.000 0.242 173 R C 2.284 178.611 176.300 0.044 0.000 1.142 173 R CA 2.298 58.398 56.100 -0.000 0.000 0.960 173 R CB -0.265 30.005 30.300 -0.050 0.000 0.858 173 R HN 0.597 nan 8.270 nan 0.000 0.439 174 E N -0.227 120.008 120.200 0.057 0.000 2.058 174 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 174 E C 1.506 178.152 176.600 0.077 0.000 0.997 174 E CA 1.486 57.920 56.400 0.056 0.000 0.801 174 E CB -0.375 29.358 29.700 0.054 0.000 0.746 174 E HN 0.340 nan 8.360 nan 0.000 0.450 175 F N 0.759 120.699 119.950 -0.016 0.000 2.087 175 F HA -0.258 4.269 4.527 -0.000 0.000 0.299 175 F C 1.708 177.503 175.800 -0.009 0.000 1.100 175 F CA 1.668 59.661 58.000 -0.012 0.000 1.226 175 F CB -0.236 38.754 39.000 -0.017 0.000 0.983 175 F HN 0.004 nan 8.300 nan 0.000 0.479 176 L N -0.096 121.168 121.223 0.069 0.000 2.093 176 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 176 L C 2.303 179.119 176.870 -0.091 0.000 1.085 176 L CA 1.350 56.164 54.840 -0.043 0.000 0.755 176 L CB -0.975 41.129 42.059 0.074 0.000 0.904 176 L HN 0.171 nan 8.230 nan 0.000 0.435 177 E N 0.994 121.170 120.200 -0.041 0.000 2.273 177 E HA -0.211 4.139 4.350 -0.000 0.000 0.198 177 E C 1.331 177.893 176.600 -0.064 0.000 1.002 177 E CA 1.123 57.507 56.400 -0.026 0.000 0.828 177 E CB 0.077 29.779 29.700 0.003 0.000 0.747 177 E HN 0.561 nan 8.360 nan 0.000 0.491 178 K N -0.662 119.659 120.400 -0.131 0.000 2.438 178 K HA 0.179 4.499 4.320 -0.000 0.000 0.206 178 K C 0.170 176.644 176.600 -0.209 0.000 1.081 178 K CA -0.117 56.086 56.287 -0.141 0.000 1.053 178 K CB 0.573 33.005 32.500 -0.113 0.000 0.908 178 K HN -0.126 nan 8.250 nan 0.000 0.556 179 N N 3.120 121.640 118.700 -0.300 0.000 2.707 179 N HA 0.057 4.797 4.740 -0.000 0.000 0.235 179 N C -0.604 174.807 175.510 -0.164 0.000 1.028 179 N CA 0.081 52.937 53.050 -0.324 0.000 0.906 179 N CB 1.213 39.283 38.487 -0.696 0.000 1.131 179 N HN 0.310 nan 8.380 nan 0.000 0.509 183 P HA -0.053 nan 4.420 nan 0.000 0.067 183 P C 0.596 177.926 177.300 0.050 0.000 0.625 183 P CA 1.036 64.164 63.100 0.045 0.000 1.069 183 P CB -0.693 31.037 31.700 0.049 0.000 1.688 184 A N 1.237 124.084 122.820 0.044 0.000 2.247 184 A HA 0.091 4.411 4.320 -0.000 0.000 0.205 184 A C 0.704 178.317 177.584 0.049 0.000 1.261 184 A CA 0.905 52.969 52.037 0.045 0.000 0.853 184 A CB -0.342 18.680 19.000 0.036 0.000 0.793 184 A HN 0.355 nan 8.150 nan 0.000 0.487 185 T N -2.491 112.097 114.554 0.057 0.000 2.932 185 T HA 0.284 4.634 4.350 -0.000 0.000 0.318 185 T C 1.076 175.820 174.700 0.073 0.000 1.265 185 T CA -0.362 61.774 62.100 0.061 0.000 1.036 185 T CB 1.756 70.659 68.868 0.059 0.000 1.209 185 T HN -0.114 nan 8.240 nan 0.000 0.484 186 V N 1.651 121.610 119.914 0.076 0.000 2.220 186 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 186 V C 2.582 178.744 176.094 0.113 0.000 1.049 186 V CA 2.418 64.767 62.300 0.082 0.000 1.003 186 V CB -0.595 31.275 31.823 0.078 0.000 0.634 186 V HN 1.039 nan 8.190 nan 0.000 0.444 187 E N 0.677 120.966 120.200 0.147 0.000 2.065 187 E HA -0.326 4.024 4.350 -0.000 0.000 0.201 187 E C 2.227 178.982 176.600 0.258 0.000 1.016 187 E CA 2.140 58.688 56.400 0.246 0.000 0.818 187 E CB -0.229 29.559 29.700 0.148 0.000 0.749 187 E HN 0.873 nan 8.360 nan 0.000 0.453 188 E N -0.209 120.082 120.200 0.150 0.000 2.208 188 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 188 E C 2.269 178.940 176.600 0.119 0.000 0.988 188 E CA 0.989 57.468 56.400 0.131 0.000 0.828 188 E CB -0.457 29.293 29.700 0.083 0.000 0.763 188 E HN 0.292 nan 8.360 nan 0.000 0.478 189 C N 0.668 120.026 119.300 0.096 0.000 2.476 189 C HA -0.034 4.426 4.460 -0.000 0.000 0.278 189 C C 2.672 177.684 174.990 0.037 0.000 1.274 189 C CA 0.642 59.698 59.018 0.064 0.000 1.713 189 C CB -0.783 26.989 27.740 0.053 0.000 2.039 189 C HN 0.403 nan 8.230 nan 0.000 0.484 190 V N 1.764 121.680 119.914 0.004 0.000 2.282 190 V HA -0.283 3.836 4.120 -0.000 0.000 0.249 190 V C 2.535 178.551 176.094 -0.129 0.000 1.057 190 V CA 2.482 64.679 62.300 -0.172 0.000 1.032 190 V CB -0.920 30.624 31.823 -0.464 0.000 0.645 190 V HN 0.637 nan 8.190 nan 0.000 0.447 191 K N -0.063 120.412 120.400 0.124 0.000 1.987 191 K HA -0.281 4.039 4.320 -0.000 0.000 0.216 191 K C 2.227 178.899 176.600 0.120 0.000 1.051 191 K CA 2.368 58.793 56.287 0.229 0.000 0.942 191 K CB -0.490 32.172 32.500 0.271 0.000 0.722 191 K HN 0.306 nan 8.250 nan 0.000 0.444 192 L N 1.627 122.921 121.223 0.117 0.000 2.051 192 L HA -0.222 4.118 4.340 -0.000 0.000 0.214 192 L C 2.069 179.015 176.870 0.127 0.000 1.076 192 L CA 2.311 57.235 54.840 0.141 0.000 0.758 192 L CB -1.081 41.048 42.059 0.116 0.000 0.890 192 L HN 0.336 nan 8.230 nan 0.000 0.433 193 T N -1.058 113.526 114.554 0.049 0.000 2.746 193 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 193 T C 1.942 176.618 174.700 -0.041 0.000 1.039 193 T CA 1.685 63.787 62.100 0.003 0.000 1.142 193 T CB -0.365 68.479 68.868 -0.040 0.000 0.866 193 T HN 0.267 nan 8.240 nan 0.000 0.444 194 V N 1.461 121.346 119.914 -0.048 0.000 2.343 194 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 194 V C 2.540 178.585 176.094 -0.081 0.000 1.051 194 V CA 1.554 63.817 62.300 -0.061 0.000 1.036 194 V CB -0.698 31.109 31.823 -0.027 0.000 0.654 194 V HN 0.360 nan 8.190 nan 0.000 0.451 195 R N 0.951 121.426 120.500 -0.041 0.000 2.136 195 R HA -0.222 4.118 4.340 -0.000 0.000 0.242 195 R C 2.640 178.664 176.300 -0.461 0.000 1.131 195 R CA 2.306 58.340 56.100 -0.110 0.000 0.937 195 R CB -0.781 29.595 30.300 0.126 0.000 0.863 195 R HN 0.692 nan 8.270 nan 0.000 0.435 196 S N 1.565 116.906 115.700 -0.599 0.000 2.378 196 S HA -0.217 4.253 4.470 -0.000 0.000 0.221 196 S C 2.081 176.416 174.600 -0.441 0.000 1.037 196 S CA 1.461 59.165 58.200 -0.826 0.000 1.069 196 S CB -0.832 62.169 63.200 -0.332 0.000 1.006 196 S HN 0.234 nan 8.310 nan 0.000 0.423 197 L N 1.198 122.272 121.223 -0.249 0.000 2.103 197 L HA -0.205 4.135 4.340 -0.000 0.000 0.215 197 L C 2.549 179.323 176.870 -0.160 0.000 1.080 197 L CA 1.332 56.070 54.840 -0.171 0.000 0.764 197 L CB -0.791 41.194 42.059 -0.123 0.000 0.890 197 L HN 0.326 nan 8.230 nan 0.000 0.435 198 L N -0.708 120.413 121.223 -0.171 0.000 2.046 198 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 198 L C 2.459 179.244 176.870 -0.141 0.000 1.077 198 L CA 0.960 55.722 54.840 -0.130 0.000 0.747 198 L CB -0.664 41.328 42.059 -0.111 0.000 0.896 198 L HN 0.302 nan 8.230 nan 0.000 0.432 199 E N -0.273 119.799 120.200 -0.214 0.000 2.448 199 E HA -0.150 4.200 4.350 -0.000 0.000 0.203 199 E C 1.684 178.211 176.600 -0.121 0.000 1.046 199 E CA 0.901 57.192 56.400 -0.182 0.000 0.871 199 E CB -0.058 29.476 29.700 -0.277 0.000 0.790 199 E HN 0.430 nan 8.360 nan 0.000 0.545 200 V N -1.381 118.465 119.914 -0.115 0.000 3.193 200 V HA -0.039 4.081 4.120 -0.000 0.000 0.237 200 V C 2.022 178.074 176.094 -0.070 0.000 1.447 200 V CA 0.233 62.483 62.300 -0.083 0.000 1.227 200 V CB 0.341 32.113 31.823 -0.084 0.000 1.040 200 V HN -0.039 nan 8.190 nan 0.000 0.458 201 V N -0.297 119.571 119.914 -0.076 0.000 2.392 201 V HA -0.147 3.973 4.120 -0.000 0.000 0.249 201 V C 0.866 176.931 176.094 -0.049 0.000 1.059 201 V CA 1.408 63.671 62.300 -0.062 0.000 1.051 201 V CB -0.637 31.147 31.823 -0.064 0.000 0.658 201 V HN 0.765 nan 8.190 nan 0.000 0.455 202 Q N 0.041 119.812 119.800 -0.048 0.000 2.373 202 Q HA -0.132 4.208 4.340 -0.000 0.000 0.333 202 Q C 0.380 176.361 176.000 -0.031 0.000 1.359 202 Q CA 0.933 56.714 55.803 -0.037 0.000 0.830 202 Q CB -2.107 26.613 28.738 -0.031 0.000 1.044 202 Q HN 0.744 nan 8.270 nan 0.000 0.328 207 A N 3.359 126.172 122.820 -0.011 0.000 1.824 207 A HA 0.033 4.353 4.320 -0.000 0.000 0.215 207 A C 2.358 179.935 177.584 -0.012 0.000 1.209 207 A CA 2.362 54.395 52.037 -0.007 0.000 0.614 207 A CB -0.585 18.416 19.000 0.001 0.000 0.852 207 A HN 1.321 nan 8.150 nan 0.000 0.447 208 K N 0.189 120.583 120.400 -0.011 0.000 2.228 208 K HA -0.204 4.116 4.320 -0.000 0.000 0.205 208 K C 1.400 177.988 176.600 -0.021 0.000 1.045 208 K CA 2.058 58.337 56.287 -0.013 0.000 0.931 208 K CB -0.728 31.766 32.500 -0.011 0.000 0.727 208 K HN 0.571 nan 8.250 nan 0.000 0.458 209 N N -0.025 118.660 118.700 -0.025 0.000 2.519 209 N HA -0.010 4.730 4.740 -0.000 0.000 0.186 209 N C -0.183 175.302 175.510 -0.042 0.000 1.062 209 N CA 0.572 53.602 53.050 -0.033 0.000 0.910 209 N CB 0.044 38.510 38.487 -0.034 0.000 0.958 209 N HN 0.271 nan 8.380 nan 0.000 0.445 210 I N 0.642 121.188 120.570 -0.040 0.000 2.530 210 I HA 0.194 4.364 4.170 -0.000 0.000 0.297 210 I C -0.546 175.543 176.117 -0.046 0.000 1.011 210 I CA -0.754 60.516 61.300 -0.050 0.000 1.107 210 I CB 2.103 40.071 38.000 -0.053 0.000 1.285 210 I HN 0.020 nan 8.210 nan 0.000 0.436 211 E N 6.331 126.498 120.200 -0.055 0.000 2.272 211 E HA 0.645 4.995 4.350 -0.000 0.000 0.269 211 E C -1.697 174.868 176.600 -0.058 0.000 0.877 211 E CA -0.767 55.604 56.400 -0.048 0.000 0.755 211 E CB 2.608 32.284 29.700 -0.040 0.000 1.192 211 E HN 0.252 nan 8.360 nan 0.000 0.422 212 I N 1.632 122.168 120.570 -0.057 0.000 2.846 212 I HA 0.516 4.686 4.170 -0.000 0.000 0.307 212 I C -0.274 175.815 176.117 -0.045 0.000 1.053 212 I CA -0.790 60.470 61.300 -0.066 0.000 1.050 212 I CB 1.997 39.937 38.000 -0.100 0.000 1.239 212 I HN 0.710 nan 8.210 nan 0.000 0.439 213 T N 3.138 117.669 114.554 -0.039 0.000 2.933 213 T HA 0.647 4.997 4.350 -0.000 0.000 0.305 213 T C -0.827 173.868 174.700 -0.008 0.000 1.092 213 T CA -0.406 61.685 62.100 -0.016 0.000 1.008 213 T CB 2.514 71.379 68.868 -0.004 0.000 1.102 213 T HN 0.250 nan 8.240 nan 0.000 0.469 214 V N 2.461 122.381 119.914 0.011 0.000 2.735 214 V HA 0.817 4.937 4.120 -0.000 0.000 0.310 214 V C -0.625 175.509 176.094 0.067 0.000 1.061 214 V CA -0.879 61.440 62.300 0.031 0.000 0.913 214 V CB 1.962 33.799 31.823 0.023 0.000 1.005 214 V HN 0.705 nan 8.190 nan 0.000 0.428 215 V N 4.449 124.431 119.914 0.112 0.000 2.482 215 V HA 0.652 4.772 4.120 -0.000 0.000 0.295 215 V C -0.595 175.688 176.094 0.315 0.000 1.026 215 V CA -0.363 62.050 62.300 0.188 0.000 0.856 215 V CB 1.479 33.418 31.823 0.194 0.000 1.001 215 V HN 0.931 nan 8.190 nan 0.000 0.424 216 K N 5.895 126.407 120.400 0.187 0.000 2.238 216 K HA 0.645 4.965 4.320 -0.000 0.000 0.239 216 K C -2.758 173.668 176.600 -0.290 0.000 0.987 216 K CA -2.077 54.221 56.287 0.018 0.000 0.857 216 K CB 1.801 34.287 32.500 -0.022 0.000 1.154 216 K HN 0.427 nan 8.250 nan 0.000 0.439 217 P HA -0.110 nan 4.420 nan 0.000 0.268 217 P C -1.099 176.019 177.300 -0.304 0.000 1.208 217 P CA 0.525 63.125 63.100 -0.832 0.000 0.777 217 P CB 0.260 31.537 31.700 -0.705 0.000 0.875 218 D N 1.462 121.754 120.400 -0.180 0.000 3.133 218 D HA -0.142 4.498 4.640 -0.000 0.000 0.239 218 D C -0.414 175.872 176.300 -0.022 0.000 1.136 218 D CA 0.985 54.941 54.000 -0.074 0.000 0.898 218 D CB -1.435 39.317 40.800 -0.079 0.000 0.959 218 D HN 0.481 nan 8.370 nan 0.000 0.415 219 S N -0.383 115.343 115.700 0.044 0.000 3.420 219 S HA -0.261 4.209 4.470 -0.000 0.000 0.367 219 S C 0.122 174.754 174.600 0.053 0.000 1.063 219 S CA 1.211 59.457 58.200 0.078 0.000 1.073 219 S CB -0.454 62.781 63.200 0.058 0.000 0.905 219 S HN 0.606 nan 8.310 nan 0.000 0.485 220 D N 0.911 121.333 120.400 0.037 0.000 2.428 220 D HA 0.577 5.217 4.640 -0.000 0.000 0.221 220 D C -0.259 176.075 176.300 0.056 0.000 1.123 220 D CA -0.137 53.881 54.000 0.030 0.000 0.869 220 D CB 0.251 41.053 40.800 0.002 0.000 1.032 220 D HN 0.385 nan 8.370 nan 0.000 0.506 221 I N 3.327 123.930 120.570 0.054 0.000 2.466 221 I HA 0.340 4.510 4.170 -0.000 0.000 0.289 221 I C -0.903 175.238 176.117 0.041 0.000 1.026 221 I CA -1.104 60.230 61.300 0.058 0.000 1.078 221 I CB 2.407 40.444 38.000 0.062 0.000 1.249 221 I HN 0.055 nan 8.210 nan 0.000 0.429 222 V N 6.118 126.054 119.914 0.037 0.000 2.623 222 V HA 0.750 4.870 4.120 -0.000 0.000 0.304 222 V C -0.618 175.487 176.094 0.019 0.000 1.054 222 V CA -0.262 62.054 62.300 0.027 0.000 0.882 222 V CB 1.853 33.692 31.823 0.026 0.000 1.002 222 V HN 0.779 nan 8.190 nan 0.000 0.424 223 A N 7.511 130.340 122.820 0.015 0.000 2.294 223 A HA 0.698 5.018 4.320 -0.000 0.000 0.316 223 A C -0.443 177.144 177.584 0.004 0.000 1.359 223 A CA -0.474 51.566 52.037 0.006 0.000 0.956 223 A CB 0.024 19.029 19.000 0.007 0.000 1.155 223 A HN 0.855 nan 8.150 nan 0.000 0.544 224 L N 2.225 123.446 121.223 -0.003 0.000 2.529 224 L HA 0.082 4.422 4.340 -0.000 0.000 0.287 224 L C 1.370 178.243 176.870 0.004 0.000 1.241 224 L CA 0.784 55.625 54.840 0.001 0.000 0.857 224 L CB -0.036 42.014 42.059 -0.014 0.000 1.113 224 L HN 0.804 nan 8.230 nan 0.000 0.504 225 S N 0.571 116.280 115.700 0.014 0.000 2.592 225 S HA 0.218 4.688 4.470 -0.000 0.000 0.271 225 S C 1.285 175.894 174.600 0.014 0.000 1.326 225 S CA -0.248 57.960 58.200 0.014 0.000 1.024 225 S CB 0.840 64.051 63.200 0.018 0.000 0.921 225 S HN 0.572 nan 8.310 nan 0.000 0.527 226 S N 1.844 117.549 115.700 0.010 0.000 2.389 226 S HA -0.233 4.237 4.470 -0.000 0.000 0.231 226 S C 1.625 176.237 174.600 0.019 0.000 1.052 226 S CA 2.058 60.264 58.200 0.009 0.000 1.053 226 S CB -0.693 62.510 63.200 0.006 0.000 0.886 226 S HN 0.854 nan 8.310 nan 0.000 0.456 227 E N 1.362 121.576 120.200 0.023 0.000 2.017 227 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 227 E C 2.134 178.764 176.600 0.050 0.000 0.997 227 E CA 1.182 57.600 56.400 0.030 0.000 0.804 227 E CB -0.357 29.357 29.700 0.024 0.000 0.757 227 E HN 0.574 nan 8.360 nan 0.000 0.448 228 E N 0.151 120.386 120.200 0.058 0.000 2.171 228 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 228 E C 2.026 178.723 176.600 0.163 0.000 0.997 228 E CA 1.044 57.504 56.400 0.099 0.000 0.810 228 E CB -0.211 29.541 29.700 0.088 0.000 0.738 228 E HN 0.323 nan 8.360 nan 0.000 0.467 229 I N 0.682 121.312 120.570 0.100 0.000 2.277 229 I HA -0.206 3.964 4.170 -0.000 0.000 0.243 229 I C 2.268 178.463 176.117 0.130 0.000 1.094 229 I CA 0.692 62.049 61.300 0.094 0.000 1.393 229 I CB -0.299 37.708 38.000 0.012 0.000 1.078 229 I HN 0.051 nan 8.210 nan 0.000 0.417 230 N N 1.041 119.788 118.700 0.079 0.000 2.137 230 N HA -0.248 4.492 4.740 -0.000 0.000 0.190 230 N C 1.888 177.441 175.510 0.072 0.000 1.017 230 N CA 1.542 54.628 53.050 0.060 0.000 0.859 230 N CB -0.061 38.447 38.487 0.035 0.000 1.002 230 N HN 0.334 nan 8.380 nan 0.000 0.428 231 Q N -1.427 118.423 119.800 0.083 0.000 2.096 231 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 231 Q C 1.567 177.577 176.000 0.017 0.000 0.982 231 Q CA 1.529 57.354 55.803 0.036 0.000 0.850 231 Q CB -0.243 28.505 28.738 0.015 0.000 0.901 231 Q HN 0.571 nan 8.270 nan 0.000 0.422 232 Y N 0.092 120.392 120.300 -0.000 0.000 2.145 232 Y HA -0.252 4.298 4.550 -0.000 0.000 0.286 232 Y C 2.402 178.301 175.900 -0.002 0.000 1.145 232 Y CA 1.137 59.238 58.100 0.001 0.000 1.148 232 Y CB -0.412 38.048 38.460 0.001 0.000 0.981 232 Y HN -0.103 nan 8.280 nan 0.000 0.507 233 V N -0.591 119.414 119.914 0.151 0.000 2.231 233 V HA -0.417 3.703 4.120 -0.000 0.000 0.250 233 V C 2.211 178.330 176.094 0.041 0.000 1.058 233 V CA 2.501 64.845 62.300 0.075 0.000 1.022 233 V CB -1.406 30.444 31.823 0.045 0.000 0.640 233 V HN 0.446 nan 8.190 nan 0.000 0.445 234 T N -0.801 113.768 114.554 0.025 0.000 2.607 234 T HA -0.358 3.992 4.350 -0.000 0.000 0.267 234 T C 1.940 176.638 174.700 -0.004 0.000 1.049 234 T CA 2.151 64.254 62.100 0.005 0.000 1.162 234 T CB -0.376 68.490 68.868 -0.004 0.000 0.863 234 T HN 0.550 nan 8.240 nan 0.000 0.424 235 Q N 0.035 119.822 119.800 -0.022 0.000 2.197 235 Q HA -0.108 4.232 4.340 -0.000 0.000 0.207 235 Q C 2.246 178.243 176.000 -0.004 0.000 0.984 235 Q CA 1.226 57.008 55.803 -0.035 0.000 0.869 235 Q CB -0.309 28.373 28.738 -0.093 0.000 0.906 235 Q HN 0.583 nan 8.270 nan 0.000 0.426 236 I N 0.274 120.855 120.570 0.020 0.000 2.163 236 I HA -0.239 3.931 4.170 -0.000 0.000 0.240 236 I C 1.946 178.078 176.117 0.024 0.000 1.081 236 I CA 1.188 62.509 61.300 0.036 0.000 1.353 236 I CB -0.337 37.695 38.000 0.054 0.000 1.054 236 I HN 0.224 nan 8.210 nan 0.000 0.407 237 E N 0.490 120.700 120.200 0.016 0.000 2.333 237 E HA -0.243 4.107 4.350 -0.000 0.000 0.198 237 E C 2.106 178.711 176.600 0.010 0.000 1.007 237 E CA 0.748 57.155 56.400 0.011 0.000 0.845 237 E CB -0.030 29.674 29.700 0.006 0.000 0.766 237 E HN 0.574 nan 8.360 nan 0.000 0.507 238 Q N 0.578 120.382 119.800 0.008 0.000 2.016 238 Q HA -0.112 4.228 4.340 -0.000 0.000 0.200 238 Q C 1.231 177.237 176.000 0.010 0.000 0.978 238 Q CA 0.809 56.614 55.803 0.005 0.000 0.833 238 Q CB 0.038 28.775 28.738 -0.002 0.000 0.895 238 Q HN 0.230 nan 8.270 nan 0.000 0.427 239 E N 0.285 120.494 120.200 0.015 0.000 2.357 239 E HA -0.069 4.281 4.350 -0.000 0.000 0.194 239 E C 0.809 177.425 176.600 0.026 0.000 1.177 239 E CA 0.191 56.604 56.400 0.021 0.000 0.998 239 E CB 0.253 29.970 29.700 0.028 0.000 1.106 239 E HN 0.124 nan 8.360 nan 0.000 0.470 240 K N -0.811 119.601 120.400 0.021 0.000 2.585 240 K HA 0.063 4.383 4.320 -0.000 0.000 0.198 240 K C 1.644 178.253 176.600 0.015 0.000 1.403 240 K CA -0.089 56.212 56.287 0.022 0.000 1.021 240 K CB 0.446 32.959 32.500 0.022 0.000 1.558 240 K HN -0.054 nan 8.250 nan 0.000 0.524 241 Q N 0.996 120.803 119.800 0.011 0.000 2.083 241 Q HA -0.068 4.272 4.340 -0.000 0.000 0.198 241 Q C 1.047 177.052 176.000 0.007 0.000 0.969 241 Q CA 1.171 56.979 55.803 0.008 0.000 0.838 241 Q CB 0.206 28.947 28.738 0.005 0.000 0.900 241 Q HN 0.273 nan 8.270 nan 0.000 0.436 242 E N 0.636 120.840 120.200 0.007 0.000 2.501 242 E HA -0.159 4.191 4.350 -0.000 0.000 0.203 242 E C 0.650 177.254 176.600 0.007 0.000 1.072 242 E CA 0.419 56.822 56.400 0.006 0.000 0.885 242 E CB 0.105 29.808 29.700 0.005 0.000 0.813 242 E HN 0.270 nan 8.360 nan 0.000 0.556 243 Q N 0.000 119.805 119.800 0.008 0.000 2.315 243 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 243 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 243 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481