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 3lw1_1_A DATA FIRST_RESID -4 DATA SEQUENCE GAMGSMERAS LIQKAKLAEQ AERYEDMAAF MKGAVEKGEE LSXEERNLLS DATA SEQUENCE VAYKNVVGGQ RAAWRVLSSI EQKSNEEGSE EKGPEVREYR EKVETELQGV DATA SEQUENCE CDTVLGLLDS HLIKEAGDAE SRVFYLKMKG DYYRYLAEVA TGXDKKRIID DATA SEQUENCE SARSAYQEAM DISKKEMPPT NPIRLGLALN FSVFHYEIAN SPEEAISLAK DATA SEQUENCE TTFDEAMADL HTLSEDSYKD STLIMQLLRD NLTLWT 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 -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 -4 G C 0.000 174.912 174.900 0.020 0.000 0.946 -4 G CA 0.000 45.109 45.100 0.016 0.000 0.502 -3 A N 1.290 124.121 122.820 0.019 0.000 2.019 -3 A HA 0.074 4.396 4.320 0.004 0.000 0.219 -3 A C 1.984 179.592 177.584 0.040 0.000 1.164 -3 A CA 1.632 53.682 52.037 0.022 0.000 0.644 -3 A CB -0.266 18.741 19.000 0.012 0.000 0.805 -3 A HN 0.537 nan 8.150 nan 0.000 0.449 -2 M N -0.446 119.185 119.600 0.051 0.000 2.495 -2 M HA 0.097 4.580 4.480 0.004 0.000 0.237 -2 M C 1.898 178.232 176.300 0.057 0.000 1.131 -2 M CA 0.564 55.910 55.300 0.077 0.000 1.032 -2 M CB -1.223 31.443 32.600 0.109 0.000 1.513 -2 M HN 0.418 nan 8.290 nan 0.000 0.488 -1 G N 0.084 108.908 108.800 0.040 0.000 2.448 -1 G HA2 -0.129 3.834 3.960 0.004 0.000 0.219 -1 G HA3 -0.129 3.834 3.960 0.004 0.000 0.219 -1 G C 1.524 176.441 174.900 0.028 0.000 1.127 -1 G CA 0.673 45.792 45.100 0.031 0.000 0.766 -1 G HN 0.471 nan 8.290 nan 0.000 0.552 0 S N -0.366 115.352 115.700 0.029 0.000 2.558 0 S HA 0.285 4.758 4.470 0.004 0.000 0.217 0 S C 0.791 175.404 174.600 0.022 0.000 0.975 0 S CA -0.180 58.034 58.200 0.023 0.000 0.912 0 S CB 0.038 63.251 63.200 0.022 0.000 0.776 0 S HN 0.383 nan 8.310 nan 0.000 0.526 1 M N 2.228 121.847 119.600 0.030 0.000 2.264 1 M HA 0.213 4.696 4.480 0.004 0.000 0.352 1 M C -0.457 175.850 176.300 0.012 0.000 1.173 1 M CA -0.526 54.787 55.300 0.022 0.000 1.075 1 M CB 0.826 33.448 32.600 0.037 0.000 1.621 1 M HN -0.038 nan 8.290 nan 0.000 0.457 2 E N 2.934 123.132 120.200 -0.003 0.000 2.437 2 E HA -0.085 4.268 4.350 0.004 0.000 0.263 2 E C 0.563 177.159 176.600 -0.008 0.000 1.030 2 E CA 0.272 56.668 56.400 -0.006 0.000 0.934 2 E CB 0.577 30.268 29.700 -0.015 0.000 0.943 2 E HN 0.695 nan 8.360 nan 0.000 0.444 3 R N 2.423 122.923 120.500 -0.000 0.000 2.096 3 R HA -0.243 4.100 4.340 0.004 0.000 0.240 3 R C 1.899 178.191 176.300 -0.013 0.000 1.139 3 R CA 1.953 58.054 56.100 0.002 0.000 0.952 3 R CB -0.184 30.121 30.300 0.008 0.000 0.854 3 R HN 0.576 nan 8.270 nan 0.000 0.436 4 A N -0.244 122.564 122.820 -0.020 0.000 1.969 4 A HA -0.096 4.227 4.320 0.004 0.000 0.218 4 A C 2.159 179.710 177.584 -0.055 0.000 1.169 4 A CA 1.743 53.761 52.037 -0.031 0.000 0.635 4 A CB -0.322 18.663 19.000 -0.026 0.000 0.810 4 A HN 0.419 nan 8.150 nan 0.000 0.445 5 S N -0.127 115.535 115.700 -0.065 0.000 2.383 5 S HA -0.045 4.427 4.470 0.004 0.000 0.227 5 S C 1.775 176.268 174.600 -0.179 0.000 1.026 5 S CA 1.241 59.376 58.200 -0.108 0.000 0.981 5 S CB -0.392 62.755 63.200 -0.088 0.000 0.818 5 S HN 0.514 nan 8.310 nan 0.000 0.472 6 L N 0.872 122.017 121.223 -0.130 0.000 2.046 6 L HA -0.072 4.270 4.340 0.004 0.000 0.208 6 L C 2.125 178.910 176.870 -0.142 0.000 1.077 6 L CA 1.161 55.911 54.840 -0.150 0.000 0.747 6 L CB -0.515 41.551 42.059 0.011 0.000 0.896 6 L HN 0.293 nan 8.230 nan 0.000 0.432 7 I N -0.824 119.703 120.570 -0.072 0.000 2.315 7 I HA -0.285 3.888 4.170 0.004 0.000 0.248 7 I C 2.693 178.762 176.117 -0.080 0.000 1.117 7 I CA 1.072 62.346 61.300 -0.043 0.000 1.404 7 I CB -0.266 37.725 38.000 -0.015 0.000 1.071 7 I HN 0.351 nan 8.210 nan 0.000 0.419 8 Q N 1.522 121.255 119.800 -0.111 0.000 2.061 8 Q HA -0.248 4.095 4.340 0.004 0.000 0.204 8 Q C 2.112 178.008 176.000 -0.174 0.000 0.984 8 Q CA 1.727 57.459 55.803 -0.117 0.000 0.846 8 Q CB 0.086 28.758 28.738 -0.110 0.000 0.902 8 Q HN 0.427 nan 8.270 nan 0.000 0.421 9 K N -0.273 119.927 120.400 -0.334 0.000 2.148 9 K HA -0.058 4.264 4.320 0.004 0.000 0.204 9 K C 2.046 178.457 176.600 -0.315 0.000 1.050 9 K CA 0.783 56.755 56.287 -0.526 0.000 0.942 9 K CB -0.081 31.704 32.500 -1.193 0.000 0.724 9 K HN 0.240 nan 8.250 nan 0.000 0.446 10 A N 2.086 124.813 122.820 -0.156 0.000 1.908 10 A HA -0.223 4.100 4.320 0.004 0.000 0.218 10 A C 1.879 179.499 177.584 0.059 0.000 1.181 10 A CA 1.607 53.712 52.037 0.114 0.000 0.627 10 A CB -0.280 18.793 19.000 0.122 0.000 0.818 10 A HN 0.196 nan 8.150 nan 0.000 0.445 11 K N -0.490 119.910 120.400 -0.001 0.000 2.097 11 K HA 0.026 4.349 4.320 0.004 0.000 0.205 11 K C 1.845 178.439 176.600 -0.010 0.000 1.050 11 K CA 1.190 57.478 56.287 0.002 0.000 0.938 11 K CB -0.337 32.157 32.500 -0.011 0.000 0.718 11 K HN 0.464 nan 8.250 nan 0.000 0.442 12 L N 0.517 121.721 121.223 -0.031 0.000 2.046 12 L HA -0.176 4.167 4.340 0.004 0.000 0.208 12 L C 2.597 179.459 176.870 -0.014 0.000 1.077 12 L CA 1.144 55.968 54.840 -0.027 0.000 0.747 12 L CB -0.593 41.439 42.059 -0.044 0.000 0.896 12 L HN 0.199 nan 8.230 nan 0.000 0.432 13 A N -0.278 122.559 122.820 0.029 0.000 1.933 13 A HA -0.269 4.054 4.320 0.004 0.000 0.218 13 A C 2.267 179.770 177.584 -0.135 0.000 1.175 13 A CA 1.888 53.930 52.037 0.008 0.000 0.628 13 A CB -0.536 18.551 19.000 0.145 0.000 0.814 13 A HN 0.484 nan 8.150 nan 0.000 0.444 14 E N -0.702 119.447 120.200 -0.085 0.000 2.058 14 E HA -0.256 4.096 4.350 0.004 0.000 0.194 14 E C 2.093 178.621 176.600 -0.120 0.000 0.997 14 E CA 1.377 57.709 56.400 -0.114 0.000 0.801 14 E CB -0.120 29.606 29.700 0.043 0.000 0.746 14 E HN 0.556 nan 8.360 nan 0.000 0.450 15 Q N -0.379 119.387 119.800 -0.058 0.000 2.170 15 Q HA -0.108 4.235 4.340 0.004 0.000 0.203 15 Q C 1.867 177.829 176.000 -0.064 0.000 0.976 15 Q CA 1.371 57.151 55.803 -0.039 0.000 0.858 15 Q CB -0.215 28.510 28.738 -0.021 0.000 0.907 15 Q HN 0.345 nan 8.270 nan 0.000 0.433 16 A N 0.329 123.091 122.820 -0.096 0.000 2.238 16 A HA -0.013 4.309 4.320 0.004 0.000 0.208 16 A C 0.271 177.760 177.584 -0.158 0.000 1.177 16 A CA 0.316 52.295 52.037 -0.096 0.000 0.804 16 A CB -0.035 18.924 19.000 -0.068 0.000 0.823 16 A HN 0.439 nan 8.150 nan 0.000 0.482 17 E N -0.963 119.057 120.200 -0.300 0.000 2.694 17 E HA -0.164 4.188 4.350 0.004 0.000 0.272 17 E C -0.607 175.676 176.600 -0.528 0.000 1.040 17 E CA 0.251 56.367 56.400 -0.473 0.000 0.809 17 E CB -0.971 28.665 29.700 -0.106 0.000 1.389 17 E HN 0.496 nan 8.360 nan 0.000 0.413 18 R N 0.503 120.699 120.500 -0.507 0.000 3.256 18 R HA 0.159 4.501 4.340 0.004 0.000 0.263 18 R C 0.190 176.320 176.300 -0.284 0.000 1.388 18 R CA -0.177 55.758 56.100 -0.275 0.000 1.580 18 R CB -0.028 30.187 30.300 -0.142 0.000 1.255 18 R HN 0.219 nan 8.270 nan 0.000 0.640 19 Y N 0.350 120.631 120.300 -0.032 0.000 2.314 19 Y HA -0.127 4.424 4.550 0.002 0.000 0.293 19 Y C 2.382 178.211 175.900 -0.119 0.000 1.129 19 Y CA 0.952 59.018 58.100 -0.058 0.000 1.201 19 Y CB 0.123 38.560 38.460 -0.039 0.000 0.999 19 Y HN 0.442 nan 8.280 nan 0.000 0.541 20 E N 0.525 120.729 120.200 0.007 0.000 2.077 20 E HA -0.225 4.127 4.350 0.004 0.000 0.193 20 E C 1.264 177.753 176.600 -0.185 0.000 0.989 20 E CA 1.579 57.928 56.400 -0.084 0.000 0.800 20 E CB -0.003 29.665 29.700 -0.053 0.000 0.746 20 E HN 0.386 nan 8.360 nan 0.000 0.452 21 D N 0.424 120.698 120.400 -0.212 0.000 2.117 21 D HA -0.198 4.444 4.640 0.004 0.000 0.197 21 D C 1.947 177.993 176.300 -0.424 0.000 0.987 21 D CA 1.054 54.804 54.000 -0.416 0.000 0.829 21 D CB -0.328 40.285 40.800 -0.311 0.000 0.961 21 D HN 0.272 nan 8.370 nan 0.000 0.460 22 M N 0.508 120.035 119.600 -0.121 0.000 2.080 22 M HA -0.211 4.272 4.480 0.004 0.000 0.260 22 M C 2.028 178.300 176.300 -0.048 0.000 1.068 22 M CA 1.801 57.129 55.300 0.047 0.000 1.109 22 M CB 0.040 32.685 32.600 0.075 0.000 1.342 22 M HN 0.023 nan 8.290 nan 0.000 0.405 23 A N 0.061 122.745 122.820 -0.227 0.000 1.902 23 A HA -0.071 4.252 4.320 0.004 0.000 0.217 23 A C 2.270 179.695 177.584 -0.265 0.000 1.181 23 A CA 1.924 53.661 52.037 -0.500 0.000 0.623 23 A CB -1.137 17.268 19.000 -0.992 0.000 0.818 23 A HN 0.659 nan 8.150 nan 0.000 0.443 24 A N -1.076 121.594 122.820 -0.250 0.000 1.933 24 A HA -0.009 4.313 4.320 0.004 0.000 0.218 24 A C 2.035 179.573 177.584 -0.077 0.000 1.175 24 A CA 1.344 53.273 52.037 -0.180 0.000 0.628 24 A CB -0.781 18.034 19.000 -0.308 0.000 0.814 24 A HN 0.537 nan 8.150 nan 0.000 0.444 25 F N -0.973 118.966 119.950 -0.017 0.000 2.134 25 F HA -0.201 4.328 4.527 0.003 0.000 0.299 25 F C 2.617 178.428 175.800 0.019 0.000 1.097 25 F CA 0.875 58.874 58.000 -0.001 0.000 1.264 25 F CB -0.238 38.756 39.000 -0.010 0.000 1.001 25 F HN 0.113 nan 8.300 nan 0.000 0.479 26 M N 0.349 120.072 119.600 0.205 0.000 2.229 26 M HA -0.154 4.328 4.480 0.004 0.000 0.264 26 M C 2.086 178.488 176.300 0.169 0.000 1.063 26 M CA 1.384 56.786 55.300 0.169 0.000 1.114 26 M CB -1.089 31.610 32.600 0.164 0.000 1.387 26 M HN 0.097 nan 8.290 nan 0.000 0.420 27 K N 0.141 120.649 120.400 0.179 0.000 2.032 27 K HA -0.129 4.193 4.320 0.004 0.000 0.209 27 K C 1.997 178.657 176.600 0.100 0.000 1.048 27 K CA 1.741 58.120 56.287 0.154 0.000 0.927 27 K CB -0.425 32.175 32.500 0.167 0.000 0.712 27 K HN 0.348 nan 8.250 nan 0.000 0.441 28 G N 0.342 109.206 108.800 0.106 0.000 2.440 28 G HA2 -0.282 3.680 3.960 0.004 0.000 0.218 28 G HA3 -0.282 3.680 3.960 0.004 0.000 0.218 28 G C 1.573 176.522 174.900 0.082 0.000 1.154 28 G CA 0.998 46.155 45.100 0.094 0.000 0.767 28 G HN 0.467 nan 8.290 nan 0.000 0.552 29 A N 0.113 122.990 122.820 0.095 0.000 1.902 29 A HA 0.076 4.399 4.320 0.004 0.000 0.217 29 A C 2.610 180.230 177.584 0.059 0.000 1.181 29 A CA 1.814 53.894 52.037 0.071 0.000 0.623 29 A CB -0.677 18.368 19.000 0.075 0.000 0.818 29 A HN 0.264 nan 8.150 nan 0.000 0.443 30 V N 0.350 120.304 119.914 0.065 0.000 2.332 30 V HA -0.274 3.849 4.120 0.004 0.000 0.248 30 V C 2.198 178.308 176.094 0.027 0.000 1.055 30 V CA 2.269 64.593 62.300 0.041 0.000 1.038 30 V CB -0.867 30.973 31.823 0.028 0.000 0.651 30 V HN 0.648 nan 8.190 nan 0.000 0.450 31 E N -0.392 119.826 120.200 0.030 0.000 2.478 31 E HA -0.127 4.225 4.350 0.004 0.000 0.198 31 E C 1.925 178.544 176.600 0.031 0.000 1.046 31 E CA 0.157 56.572 56.400 0.024 0.000 0.870 31 E CB -0.006 29.707 29.700 0.022 0.000 0.818 31 E HN 0.452 nan 8.360 nan 0.000 0.527 32 K N -0.523 119.897 120.400 0.033 0.000 2.283 32 K HA -0.055 4.268 4.320 0.004 0.000 0.202 32 K C 1.556 178.173 176.600 0.028 0.000 1.048 32 K CA 0.998 57.302 56.287 0.029 0.000 0.948 32 K CB 0.108 32.625 32.500 0.027 0.000 0.742 32 K HN 0.329 nan 8.250 nan 0.000 0.458 33 G N 0.924 109.743 108.800 0.033 0.000 2.213 33 G HA2 -0.194 3.769 3.960 0.004 0.000 0.236 33 G HA3 -0.194 3.769 3.960 0.004 0.000 0.236 33 G C -0.077 174.840 174.900 0.028 0.000 0.991 33 G CA -0.163 44.958 45.100 0.036 0.000 0.629 33 G HN 0.253 nan 8.290 nan 0.000 0.517 34 E N 1.365 121.581 120.200 0.026 0.000 2.349 34 E HA 0.369 4.721 4.350 0.004 0.000 0.265 34 E C 0.570 177.190 176.600 0.034 0.000 1.064 34 E CA -0.388 56.027 56.400 0.025 0.000 0.886 34 E CB 0.771 30.483 29.700 0.020 0.000 1.036 34 E HN 0.612 nan 8.360 nan 0.000 0.413 35 E N 0.972 121.195 120.200 0.038 0.000 2.422 35 E HA 0.098 4.450 4.350 0.004 0.000 0.260 35 E C -0.166 176.472 176.600 0.062 0.000 1.108 35 E CA -0.007 56.430 56.400 0.062 0.000 0.943 35 E CB 0.575 30.313 29.700 0.063 0.000 0.961 35 E HN 0.212 nan 8.360 nan 0.000 0.443 36 L N 2.072 123.353 121.223 0.096 0.000 2.312 36 L HA 0.169 4.511 4.340 0.004 0.000 0.281 36 L C 0.830 177.708 176.870 0.013 0.000 1.070 36 L CA -0.603 54.277 54.840 0.067 0.000 0.805 36 L CB 1.275 43.402 42.059 0.115 0.000 1.174 36 L HN 0.614 nan 8.230 nan 0.000 0.434 40 E N 1.728 121.899 120.200 -0.047 0.000 2.106 40 E HA -0.052 4.301 4.350 0.004 0.000 0.192 40 E C 1.911 178.496 176.600 -0.025 0.000 0.984 40 E CA 0.817 57.209 56.400 -0.013 0.000 0.806 40 E CB 0.062 29.764 29.700 0.003 0.000 0.750 40 E HN 0.096 nan 8.360 nan 0.000 0.458 41 R N 0.707 121.112 120.500 -0.158 0.000 2.091 41 R HA -0.125 4.217 4.340 0.004 0.000 0.238 41 R C 2.016 178.208 176.300 -0.180 0.000 1.136 41 R CA 1.600 57.492 56.100 -0.348 0.000 0.959 41 R CB -0.411 29.225 30.300 -1.106 0.000 0.856 41 R HN 0.246 nan 8.270 nan 0.000 0.437 42 N N 0.521 119.134 118.700 -0.145 0.000 2.069 42 N HA -0.158 4.584 4.740 0.004 0.000 0.191 42 N C 1.854 177.438 175.510 0.124 0.000 1.031 42 N CA 0.965 54.041 53.050 0.044 0.000 0.852 42 N CB -0.115 38.384 38.487 0.020 0.000 1.018 42 N HN 0.120 nan 8.380 nan 0.000 0.423 43 L N 0.382 121.660 121.223 0.092 0.000 2.046 43 L HA -0.145 4.197 4.340 0.004 0.000 0.208 43 L C 2.319 179.293 176.870 0.173 0.000 1.077 43 L CA 0.531 55.444 54.840 0.121 0.000 0.747 43 L CB -0.382 41.732 42.059 0.091 0.000 0.896 43 L HN 0.247 nan 8.230 nan 0.000 0.432 44 L N -0.666 120.680 121.223 0.205 0.000 2.012 44 L HA -0.242 4.100 4.340 0.004 0.000 0.210 44 L C 2.743 179.833 176.870 0.365 0.000 1.073 44 L CA 2.133 57.149 54.840 0.293 0.000 0.748 44 L CB -0.616 41.634 42.059 0.318 0.000 0.891 44 L HN 0.192 nan 8.230 nan 0.000 0.431 45 S N -1.510 114.431 115.700 0.402 0.000 2.355 45 S HA -0.147 4.326 4.470 0.004 0.000 0.222 45 S C 1.972 176.744 174.600 0.287 0.000 1.031 45 S CA 1.462 59.899 58.200 0.394 0.000 0.993 45 S CB -0.435 63.051 63.200 0.476 0.000 0.859 45 S HN 0.309 nan 8.310 nan 0.000 0.453 46 V N 2.188 122.236 119.914 0.223 0.000 2.343 46 V HA -0.137 3.985 4.120 0.004 0.000 0.247 46 V C 2.835 178.997 176.094 0.113 0.000 1.051 46 V CA 1.753 64.140 62.300 0.145 0.000 1.036 46 V CB -1.358 30.553 31.823 0.147 0.000 0.654 46 V HN 0.616 nan 8.190 nan 0.000 0.451 47 A N -0.877 122.032 122.820 0.148 0.000 1.851 47 A HA -0.245 4.078 4.320 0.004 0.000 0.216 47 A C 2.071 179.645 177.584 -0.017 0.000 1.195 47 A CA 2.112 54.193 52.037 0.074 0.000 0.622 47 A CB -0.877 18.103 19.000 -0.033 0.000 0.831 47 A HN 0.544 nan 8.150 nan 0.000 0.444 48 Y N -0.254 120.119 120.300 0.123 0.000 2.293 48 Y HA -0.118 4.434 4.550 0.004 0.000 0.291 48 Y C 2.406 178.416 175.900 0.184 0.000 1.137 48 Y CA 1.792 59.969 58.100 0.129 0.000 1.202 48 Y CB -0.180 38.316 38.460 0.060 0.000 0.990 48 Y HN 0.333 nan 8.280 nan 0.000 0.537 49 K N 0.575 121.155 120.400 0.299 0.000 2.097 49 K HA -0.134 4.188 4.320 0.004 0.000 0.206 49 K C 1.673 178.262 176.600 -0.017 0.000 1.049 49 K CA 1.561 57.947 56.287 0.165 0.000 0.933 49 K CB -0.263 32.313 32.500 0.127 0.000 0.717 49 K HN 0.199 nan 8.250 nan 0.000 0.442 50 N N -0.128 118.497 118.700 -0.125 0.000 2.142 50 N HA -0.123 4.620 4.740 0.004 0.000 0.186 50 N C 1.690 177.121 175.510 -0.132 0.000 1.023 50 N CA 1.474 54.347 53.050 -0.295 0.000 0.852 50 N CB -0.017 37.943 38.487 -0.880 0.000 0.998 50 N HN 0.013 nan 8.380 nan 0.000 0.424 51 V N 1.692 121.589 119.914 -0.029 0.000 2.261 51 V HA -0.181 3.941 4.120 0.004 0.000 0.246 51 V C 2.596 178.707 176.094 0.029 0.000 1.047 51 V CA 1.680 63.996 62.300 0.026 0.000 1.015 51 V CB -0.689 31.160 31.823 0.043 0.000 0.642 51 V HN 0.238 nan 8.190 nan 0.000 0.446 52 V N -0.442 119.507 119.914 0.058 0.000 2.667 52 V HA 0.036 4.159 4.120 0.004 0.000 0.252 52 V C 2.337 178.345 176.094 -0.144 0.000 1.065 52 V CA 1.957 64.247 62.300 -0.016 0.000 1.083 52 V CB -1.427 30.410 31.823 0.024 0.000 0.692 52 V HN 0.410 nan 8.190 nan 0.000 0.468 53 G N 0.867 109.576 108.800 -0.151 0.000 2.422 53 G HA2 -0.073 3.890 3.960 0.004 0.000 0.218 53 G HA3 -0.073 3.890 3.960 0.004 0.000 0.218 53 G C 1.534 176.380 174.900 -0.089 0.000 1.146 53 G CA 0.831 45.833 45.100 -0.163 0.000 0.769 53 G HN 0.738 nan 8.290 nan 0.000 0.547 54 G N 0.228 108.997 108.800 -0.053 0.000 2.418 54 G HA2 -0.162 3.801 3.960 0.004 0.000 0.217 54 G HA3 -0.162 3.801 3.960 0.004 0.000 0.217 54 G C 1.806 176.708 174.900 0.004 0.000 1.158 54 G CA 1.009 46.102 45.100 -0.011 0.000 0.771 54 G HN 0.514 nan 8.290 nan 0.000 0.545 55 Q N -0.108 119.691 119.800 -0.002 0.000 2.079 55 Q HA -0.017 4.325 4.340 0.004 0.000 0.200 55 Q C 2.803 178.827 176.000 0.039 0.000 0.974 55 Q CA 0.825 56.639 55.803 0.019 0.000 0.840 55 Q CB -0.131 28.614 28.738 0.012 0.000 0.898 55 Q HN 0.405 nan 8.270 nan 0.000 0.430 56 R N 0.607 121.090 120.500 -0.028 0.000 2.073 56 R HA -0.116 4.226 4.340 0.004 0.000 0.234 56 R C 2.355 178.712 176.300 0.095 0.000 1.134 56 R CA 1.288 57.382 56.100 -0.010 0.000 0.952 56 R CB -0.458 29.751 30.300 -0.152 0.000 0.850 56 R HN 0.211 nan 8.270 nan 0.000 0.433 57 A N 1.249 124.094 122.820 0.043 0.000 1.908 57 A HA -0.147 4.175 4.320 0.004 0.000 0.218 57 A C 2.380 180.011 177.584 0.078 0.000 1.181 57 A CA 1.794 53.865 52.037 0.056 0.000 0.627 57 A CB -0.751 18.264 19.000 0.024 0.000 0.818 57 A HN 0.416 nan 8.150 nan 0.000 0.445 58 A N -1.680 121.185 122.820 0.075 0.000 1.902 58 A HA -0.163 4.159 4.320 0.004 0.000 0.217 58 A C 2.015 179.635 177.584 0.060 0.000 1.181 58 A CA 1.520 53.590 52.037 0.055 0.000 0.623 58 A CB -0.964 18.059 19.000 0.039 0.000 0.818 58 A HN 0.846 nan 8.150 nan 0.000 0.443 59 W N 0.681 121.939 121.300 -0.071 0.000 2.338 59 W HA -0.206 4.456 4.660 0.002 0.000 0.304 59 W C 2.381 178.874 176.519 -0.043 0.000 1.212 59 W CA 2.104 59.406 57.345 -0.071 0.000 1.264 59 W CB -0.092 29.333 29.460 -0.059 0.000 1.142 59 W HN 0.246 nan 8.180 nan 0.000 0.512 60 R N -0.536 120.120 120.500 0.260 0.000 2.096 60 R HA -0.149 4.194 4.340 0.004 0.000 0.235 60 R C 2.009 178.263 176.300 -0.076 0.000 1.127 60 R CA 1.715 57.873 56.100 0.097 0.000 0.968 60 R CB -0.912 29.503 30.300 0.191 0.000 0.861 60 R HN 0.160 nan 8.270 nan 0.000 0.440 61 V N 1.398 121.285 119.914 -0.044 0.000 2.295 61 V HA -0.234 3.889 4.120 0.004 0.000 0.246 61 V C 2.227 178.250 176.094 -0.119 0.000 1.049 61 V CA 1.712 63.978 62.300 -0.056 0.000 1.024 61 V CB -0.360 31.456 31.823 -0.013 0.000 0.648 61 V HN 0.280 nan 8.190 nan 0.000 0.447 62 L N -0.541 120.573 121.223 -0.182 0.000 2.093 62 L HA -0.128 4.215 4.340 0.004 0.000 0.208 62 L C 2.618 179.293 176.870 -0.325 0.000 1.085 62 L CA 1.475 56.181 54.840 -0.223 0.000 0.755 62 L CB -0.662 41.236 42.059 -0.267 0.000 0.904 62 L HN 0.265 nan 8.230 nan 0.000 0.435 63 S N -0.744 114.622 115.700 -0.557 0.000 2.368 63 S HA -0.209 4.263 4.470 0.004 0.000 0.225 63 S C 2.242 176.658 174.600 -0.307 0.000 1.030 63 S CA 1.652 59.493 58.200 -0.598 0.000 0.999 63 S CB -0.190 62.377 63.200 -1.054 0.000 0.844 63 S HN 0.425 nan 8.310 nan 0.000 0.459 64 S N 1.108 116.675 115.700 -0.223 0.000 2.368 64 S HA -0.024 4.449 4.470 0.004 0.000 0.225 64 S C 1.778 176.323 174.600 -0.093 0.000 1.030 64 S CA 0.966 59.095 58.200 -0.118 0.000 0.999 64 S CB -0.413 62.742 63.200 -0.075 0.000 0.844 64 S HN 0.474 nan 8.310 nan 0.000 0.459 65 I N 1.167 121.680 120.570 -0.095 0.000 2.226 65 I HA -0.143 4.030 4.170 0.004 0.000 0.245 65 I C 2.693 178.770 176.117 -0.066 0.000 1.100 65 I CA 1.621 62.883 61.300 -0.063 0.000 1.374 65 I CB -0.401 37.571 38.000 -0.047 0.000 1.057 65 I HN 0.467 nan 8.210 nan 0.000 0.413 66 E N 0.810 120.951 120.200 -0.097 0.000 2.077 66 E HA -0.280 4.073 4.350 0.004 0.000 0.193 66 E C 2.202 178.761 176.600 -0.068 0.000 0.989 66 E CA 1.337 57.686 56.400 -0.085 0.000 0.800 66 E CB 0.053 29.678 29.700 -0.124 0.000 0.746 66 E HN 0.520 nan 8.360 nan 0.000 0.452 67 Q N 0.142 119.894 119.800 -0.079 0.000 2.079 67 Q HA -0.133 4.209 4.340 0.004 0.000 0.200 67 Q C 2.192 178.171 176.000 -0.036 0.000 0.974 67 Q CA 1.291 57.063 55.803 -0.052 0.000 0.840 67 Q CB 0.038 28.744 28.738 -0.054 0.000 0.898 67 Q HN 0.142 nan 8.270 nan 0.000 0.430 68 K N 0.414 120.793 120.400 -0.036 0.000 2.057 68 K HA -0.137 4.185 4.320 0.004 0.000 0.207 68 K C 2.366 178.954 176.600 -0.021 0.000 1.049 68 K CA 1.543 57.815 56.287 -0.024 0.000 0.931 68 K CB -0.218 32.269 32.500 -0.023 0.000 0.714 68 K HN 0.205 nan 8.250 nan 0.000 0.440 69 S N 1.251 116.936 115.700 -0.024 0.000 2.442 69 S HA -0.103 4.370 4.470 0.004 0.000 0.236 69 S C 1.380 175.971 174.600 -0.015 0.000 1.007 69 S CA 1.107 59.296 58.200 -0.018 0.000 0.965 69 S CB -0.162 63.026 63.200 -0.019 0.000 0.773 69 S HN 0.207 nan 8.310 nan 0.000 0.504 70 N N 1.219 119.909 118.700 -0.017 0.000 2.322 70 N HA 0.147 4.890 4.740 0.004 0.000 0.194 70 N C -0.387 175.118 175.510 -0.009 0.000 1.126 70 N CA 0.132 53.174 53.050 -0.012 0.000 0.845 70 N CB 0.376 38.855 38.487 -0.014 0.000 0.976 70 N HN 0.466 nan 8.380 nan 0.000 0.475 71 E N 0.611 120.805 120.200 -0.010 0.000 2.373 71 E HA 0.335 4.687 4.350 0.004 0.000 0.263 71 E C 0.339 176.936 176.600 -0.006 0.000 1.073 71 E CA -0.419 55.977 56.400 -0.007 0.000 0.894 71 E CB 0.412 30.107 29.700 -0.008 0.000 1.008 71 E HN 0.471 nan 8.360 nan 0.000 0.420 72 E N -0.173 120.025 120.200 -0.004 0.000 2.417 72 E HA 0.370 4.723 4.350 0.004 0.000 0.261 72 E C 1.243 177.840 176.600 -0.004 0.000 1.000 72 E CA 0.182 56.580 56.400 -0.003 0.000 0.919 72 E CB -0.345 29.353 29.700 -0.003 0.000 0.955 72 E HN 1.325 nan 8.360 nan 0.000 0.455 73 G N 1.513 110.311 108.800 -0.003 0.000 2.176 73 G HA2 -0.234 3.729 3.960 0.004 0.000 0.253 73 G HA3 -0.234 3.729 3.960 0.004 0.000 0.253 73 G C 0.862 175.760 174.900 -0.004 0.000 0.979 73 G CA 0.830 45.928 45.100 -0.003 0.000 0.641 73 G HN 1.632 nan 8.290 nan 0.000 0.530 74 S N 0.121 115.819 115.700 -0.005 0.000 2.548 74 S HA 0.481 4.954 4.470 0.004 0.000 0.277 74 S C 0.419 175.016 174.600 -0.005 0.000 1.315 74 S CA 0.125 58.321 58.200 -0.006 0.000 1.050 74 S CB 1.180 64.376 63.200 -0.007 0.000 0.918 74 S HN 0.454 nan 8.310 nan 0.000 0.497 75 E N 2.438 122.635 120.200 -0.005 0.000 2.360 75 E HA 0.167 4.520 4.350 0.004 0.000 0.269 75 E C -0.329 176.268 176.600 -0.004 0.000 1.022 75 E CA -0.214 56.184 56.400 -0.004 0.000 0.887 75 E CB 0.684 30.382 29.700 -0.004 0.000 0.990 75 E HN 0.639 nan 8.360 nan 0.000 0.426 76 E N 3.094 123.292 120.200 -0.003 0.000 2.417 76 E HA -0.020 4.332 4.350 0.004 0.000 0.261 76 E C -0.375 176.224 176.600 -0.003 0.000 1.000 76 E CA 0.445 56.843 56.400 -0.003 0.000 0.919 76 E CB 0.443 30.142 29.700 -0.002 0.000 0.955 76 E HN 0.289 nan 8.360 nan 0.000 0.455 77 K N 2.940 123.338 120.400 -0.003 0.000 2.447 77 K HA 0.297 4.620 4.320 0.004 0.000 0.205 77 K C 0.337 176.936 176.600 -0.001 0.000 1.059 77 K CA 0.368 56.653 56.287 -0.003 0.000 1.065 77 K CB 0.624 33.121 32.500 -0.004 0.000 0.885 77 K HN 0.751 nan 8.250 nan 0.000 0.545 78 G N 2.522 111.322 108.800 0.000 0.000 2.660 78 G HA2 -0.183 3.779 3.960 0.004 0.000 0.247 78 G HA3 -0.183 3.779 3.960 0.004 0.000 0.247 78 G C -2.325 172.578 174.900 0.005 0.000 1.328 78 G CA -0.412 44.689 45.100 0.002 0.000 0.884 78 G HN -0.053 nan 8.290 nan 0.000 0.531 79 P HA 0.167 nan 4.420 nan 0.000 0.249 79 P C 0.983 178.296 177.300 0.022 0.000 1.229 79 P CA 0.854 63.963 63.100 0.014 0.000 0.788 79 P CB 0.302 32.011 31.700 0.016 0.000 1.072 80 E N 0.146 120.358 120.200 0.020 0.000 2.106 80 E HA -0.097 4.255 4.350 0.004 0.000 0.192 80 E C 2.082 178.717 176.600 0.060 0.000 0.984 80 E CA 0.935 57.354 56.400 0.032 0.000 0.806 80 E CB -1.011 28.695 29.700 0.010 0.000 0.750 80 E HN 0.019 nan 8.360 nan 0.000 0.458 81 V N 0.843 120.782 119.914 0.041 0.000 2.307 81 V HA -0.243 3.879 4.120 0.004 0.000 0.245 81 V C 2.423 178.537 176.094 0.034 0.000 1.045 81 V CA 1.981 64.309 62.300 0.048 0.000 1.024 81 V CB -0.442 31.386 31.823 0.009 0.000 0.651 81 V HN 0.217 nan 8.190 nan 0.000 0.449 82 R N 0.198 120.708 120.500 0.016 0.000 2.091 82 R HA -0.218 4.125 4.340 0.004 0.000 0.238 82 R C 2.253 178.572 176.300 0.032 0.000 1.136 82 R CA 2.142 58.246 56.100 0.007 0.000 0.959 82 R CB -0.240 30.065 30.300 0.008 0.000 0.856 82 R HN 0.621 nan 8.270 nan 0.000 0.437 83 E N -0.744 119.491 120.200 0.059 0.000 2.077 83 E HA -0.241 4.111 4.350 0.004 0.000 0.193 83 E C 1.757 178.433 176.600 0.128 0.000 0.989 83 E CA 1.474 57.922 56.400 0.081 0.000 0.800 83 E CB -0.234 29.514 29.700 0.080 0.000 0.746 83 E HN 0.372 nan 8.360 nan 0.000 0.452 84 Y N 1.462 121.761 120.300 -0.002 0.000 2.263 84 Y HA -0.089 4.463 4.550 0.003 0.000 0.292 84 Y C 2.256 178.158 175.900 0.004 0.000 1.130 84 Y CA 1.136 59.237 58.100 0.002 0.000 1.179 84 Y CB 0.007 38.462 38.460 -0.008 0.000 0.998 84 Y HN -0.170 nan 8.280 nan 0.000 0.532 85 R N 1.175 121.599 120.500 -0.125 0.000 2.091 85 R HA -0.200 4.143 4.340 0.004 0.000 0.238 85 R C 1.853 178.113 176.300 -0.066 0.000 1.136 85 R CA 2.197 58.170 56.100 -0.211 0.000 0.959 85 R CB -0.398 29.764 30.300 -0.230 0.000 0.856 85 R HN 0.531 nan 8.270 nan 0.000 0.437 86 E N 0.237 120.439 120.200 0.003 0.000 2.110 86 E HA -0.202 4.151 4.350 0.004 0.000 0.193 86 E C 2.052 178.682 176.600 0.049 0.000 0.988 86 E CA 1.265 57.700 56.400 0.058 0.000 0.804 86 E CB -0.069 29.666 29.700 0.058 0.000 0.745 86 E HN 0.316 nan 8.360 nan 0.000 0.458 87 K N 0.911 121.324 120.400 0.021 0.000 2.002 87 K HA -0.151 4.171 4.320 0.004 0.000 0.209 87 K C 2.085 178.683 176.600 -0.004 0.000 1.048 87 K CA 1.300 57.607 56.287 0.033 0.000 0.930 87 K CB -0.015 32.544 32.500 0.099 0.000 0.714 87 K HN -0.031 nan 8.250 nan 0.000 0.438 88 V N 1.705 121.557 119.914 -0.104 0.000 2.343 88 V HA -0.232 3.890 4.120 0.004 0.000 0.247 88 V C 2.391 178.535 176.094 0.082 0.000 1.051 88 V CA 2.227 64.493 62.300 -0.056 0.000 1.036 88 V CB -0.529 31.191 31.823 -0.171 0.000 0.654 88 V HN 0.500 nan 8.190 nan 0.000 0.451 89 E N 0.553 120.858 120.200 0.176 0.000 2.077 89 E HA -0.242 4.110 4.350 0.004 0.000 0.193 89 E C 2.257 178.895 176.600 0.064 0.000 0.989 89 E CA 1.944 58.456 56.400 0.186 0.000 0.800 89 E CB -0.115 29.770 29.700 0.309 0.000 0.746 89 E HN 0.797 nan 8.360 nan 0.000 0.452 90 T N -1.754 112.837 114.554 0.061 0.000 2.985 90 T HA -0.083 4.270 4.350 0.004 0.000 0.266 90 T C 1.787 176.504 174.700 0.028 0.000 1.076 90 T CA 1.059 63.182 62.100 0.037 0.000 1.135 90 T CB -0.086 68.805 68.868 0.038 0.000 0.890 90 T HN 0.206 nan 8.240 nan 0.000 0.480 91 E N 0.785 121.005 120.200 0.033 0.000 2.077 91 E HA -0.083 4.269 4.350 0.004 0.000 0.193 91 E C 2.147 178.764 176.600 0.029 0.000 0.989 91 E CA 0.942 57.361 56.400 0.032 0.000 0.800 91 E CB -0.243 29.478 29.700 0.036 0.000 0.746 91 E HN 0.576 nan 8.360 nan 0.000 0.452 92 L N 0.766 122.001 121.223 0.020 0.000 2.012 92 L HA -0.264 4.078 4.340 0.004 0.000 0.210 92 L C 2.451 179.324 176.870 0.003 0.000 1.073 92 L CA 1.595 56.438 54.840 0.004 0.000 0.748 92 L CB -0.165 41.867 42.059 -0.045 0.000 0.891 92 L HN 0.208 nan 8.230 nan 0.000 0.431 93 Q N -0.510 119.282 119.800 -0.012 0.000 2.124 93 Q HA -0.166 4.177 4.340 0.004 0.000 0.202 93 Q C 2.089 178.081 176.000 -0.012 0.000 0.977 93 Q CA 1.393 57.186 55.803 -0.016 0.000 0.850 93 Q CB -0.430 28.298 28.738 -0.017 0.000 0.901 93 Q HN 0.729 nan 8.270 nan 0.000 0.429 94 G N 0.060 108.860 108.800 -0.000 0.000 2.408 94 G HA2 -0.198 3.765 3.960 0.004 0.000 0.217 94 G HA3 -0.198 3.765 3.960 0.004 0.000 0.217 94 G C 1.483 176.380 174.900 -0.006 0.000 1.150 94 G CA 0.729 45.826 45.100 -0.005 0.000 0.776 94 G HN 0.205 nan 8.290 nan 0.000 0.542 95 V N 0.527 120.458 119.914 0.028 0.000 2.358 95 V HA -0.192 3.931 4.120 0.004 0.000 0.246 95 V C 3.045 179.123 176.094 -0.027 0.000 1.047 95 V CA 1.711 64.044 62.300 0.054 0.000 1.035 95 V CB -0.614 31.294 31.823 0.142 0.000 0.658 95 V HN 0.496 nan 8.190 nan 0.000 0.452 96 C N 0.220 119.541 119.300 0.033 0.000 2.413 96 C HA -0.164 4.298 4.460 0.004 0.000 0.276 96 C C 2.509 177.401 174.990 -0.163 0.000 1.248 96 C CA 0.909 59.941 59.018 0.023 0.000 1.742 96 C CB -1.084 26.701 27.740 0.076 0.000 2.017 96 C HN 0.593 nan 8.230 nan 0.000 0.481 97 D N 0.376 120.694 120.400 -0.136 0.000 2.144 97 D HA -0.091 4.552 4.640 0.004 0.000 0.199 97 D C 2.189 178.372 176.300 -0.196 0.000 0.984 97 D CA 1.461 55.363 54.000 -0.164 0.000 0.834 97 D CB -0.637 40.102 40.800 -0.101 0.000 0.955 97 D HN 0.437 nan 8.370 nan 0.000 0.465 98 T N 0.418 114.858 114.554 -0.190 0.000 2.708 98 T HA -0.093 4.260 4.350 0.004 0.000 0.266 98 T C 2.248 176.721 174.700 -0.377 0.000 1.037 98 T CA 0.815 62.783 62.100 -0.221 0.000 1.146 98 T CB -0.290 68.491 68.868 -0.145 0.000 0.865 98 T HN -0.021 nan 8.240 nan 0.000 0.435 99 V N 1.515 121.087 119.914 -0.570 0.000 2.307 99 V HA -0.103 4.020 4.120 0.004 0.000 0.245 99 V C 2.504 178.294 176.094 -0.507 0.000 1.045 99 V CA 1.446 63.287 62.300 -0.765 0.000 1.024 99 V CB -0.709 30.370 31.823 -1.240 0.000 0.651 99 V HN 0.427 nan 8.190 nan 0.000 0.449 100 L N 0.479 121.445 121.223 -0.428 0.000 2.079 100 L HA -0.119 4.224 4.340 0.004 0.000 0.210 100 L C 2.618 179.329 176.870 -0.265 0.000 1.081 100 L CA 1.745 56.379 54.840 -0.344 0.000 0.752 100 L CB -1.114 40.700 42.059 -0.408 0.000 0.896 100 L HN 0.482 nan 8.230 nan 0.000 0.433 101 G N -0.058 108.592 108.800 -0.251 0.000 2.408 101 G HA2 -0.184 3.778 3.960 0.004 0.000 0.217 101 G HA3 -0.184 3.778 3.960 0.004 0.000 0.217 101 G C 1.633 176.392 174.900 -0.235 0.000 1.150 101 G CA 0.430 45.404 45.100 -0.210 0.000 0.776 101 G HN 0.224 nan 8.290 nan 0.000 0.542 102 L N -0.133 120.938 121.223 -0.254 0.000 2.046 102 L HA 0.001 4.344 4.340 0.004 0.000 0.208 102 L C 2.883 179.592 176.870 -0.268 0.000 1.077 102 L CA 0.572 55.268 54.840 -0.241 0.000 0.747 102 L CB -0.380 41.542 42.059 -0.228 0.000 0.896 102 L HN 0.183 nan 8.230 nan 0.000 0.432 103 L N -0.507 120.552 121.223 -0.273 0.000 2.083 103 L HA -0.227 4.116 4.340 0.004 0.000 0.209 103 L C 2.049 178.784 176.870 -0.224 0.000 1.083 103 L CA 1.255 55.934 54.840 -0.268 0.000 0.752 103 L CB -0.457 41.476 42.059 -0.209 0.000 0.899 103 L HN 0.252 nan 8.230 nan 0.000 0.433 104 D N -0.915 119.363 120.400 -0.205 0.000 2.277 104 D HA -0.057 4.586 4.640 0.004 0.000 0.208 104 D C 0.282 176.416 176.300 -0.276 0.000 0.962 104 D CA 0.513 54.409 54.000 -0.172 0.000 0.865 104 D CB 0.357 41.077 40.800 -0.134 0.000 0.939 104 D HN 0.021 nan 8.370 nan 0.000 0.510 105 S N -0.979 114.461 115.700 -0.433 0.000 2.216 105 S HA 0.267 4.740 4.470 0.004 0.000 0.156 105 S C -0.967 173.230 174.600 -0.672 0.000 1.665 105 S CA -0.559 57.044 58.200 -0.995 0.000 1.262 105 S CB 0.360 63.126 63.200 -0.724 0.000 1.207 105 S HN 0.234 nan 8.310 nan 0.000 0.427 106 H N 0.446 119.453 119.070 -0.105 0.000 3.038 106 H HA 0.329 4.888 4.556 0.004 0.000 0.238 106 H C 1.078 176.322 175.328 -0.141 0.000 1.246 106 H CA -0.284 55.704 56.048 -0.100 0.000 0.966 106 H CB 0.101 29.825 29.762 -0.063 0.000 2.394 106 H HN 0.315 nan 8.280 nan 0.000 0.633 107 L N -0.046 121.056 121.223 -0.201 0.000 2.017 107 L HA -0.144 4.198 4.340 0.004 0.000 0.208 107 L C 1.838 178.522 176.870 -0.310 0.000 1.073 107 L CA 1.637 56.243 54.840 -0.390 0.000 0.745 107 L CB -0.229 41.322 42.059 -0.847 0.000 0.894 107 L HN 0.432 nan 8.230 nan 0.000 0.432 108 I N 0.219 120.658 120.570 -0.218 0.000 2.252 108 I HA -0.291 3.881 4.170 0.004 0.000 0.245 108 I C 2.638 178.771 176.117 0.027 0.000 1.102 108 I CA 1.456 62.737 61.300 -0.033 0.000 1.385 108 I CB -0.299 37.690 38.000 -0.017 0.000 1.064 108 I HN 0.332 nan 8.210 nan 0.000 0.414 109 K N 1.019 121.430 120.400 0.018 0.000 2.283 109 K HA -0.132 4.190 4.320 0.004 0.000 0.202 109 K C 1.468 178.090 176.600 0.038 0.000 1.048 109 K CA 1.343 57.651 56.287 0.036 0.000 0.948 109 K CB -0.220 32.309 32.500 0.048 0.000 0.742 109 K HN 0.374 nan 8.250 nan 0.000 0.458 110 E N 0.703 120.928 120.200 0.042 0.000 2.385 110 E HA 0.065 4.417 4.350 0.004 0.000 0.194 110 E C -0.065 176.580 176.600 0.075 0.000 1.013 110 E CA 0.070 56.497 56.400 0.045 0.000 0.866 110 E CB 0.420 30.143 29.700 0.038 0.000 0.832 110 E HN 0.409 nan 8.360 nan 0.000 0.500 111 A N 0.919 123.808 122.820 0.115 0.000 2.310 111 A HA 0.431 4.754 4.320 0.004 0.000 0.300 111 A C 0.950 178.597 177.584 0.105 0.000 1.269 111 A CA 0.037 52.174 52.037 0.166 0.000 0.909 111 A CB 0.590 19.790 19.000 0.334 0.000 1.144 111 A HN 0.230 nan 8.150 nan 0.000 0.540 112 G N 1.499 110.343 108.800 0.074 0.000 2.724 112 G HA2 0.160 4.122 3.960 0.004 0.000 0.205 112 G HA3 0.160 4.122 3.960 0.004 0.000 0.205 112 G C 0.003 174.926 174.900 0.039 0.000 1.112 112 G CA -0.001 45.128 45.100 0.048 0.000 0.793 112 G HN 0.608 nan 8.290 nan 0.000 0.526 113 D N 0.385 120.806 120.400 0.035 0.000 2.341 113 D HA 0.484 5.126 4.640 0.004 0.000 0.245 113 D C 1.469 177.781 176.300 0.020 0.000 1.106 113 D CA 0.263 54.275 54.000 0.020 0.000 0.905 113 D CB 1.741 42.546 40.800 0.008 0.000 1.202 113 D HN 0.064 nan 8.370 nan 0.000 0.426 114 A N 2.487 125.316 122.820 0.015 0.000 1.940 114 A HA -0.207 4.116 4.320 0.004 0.000 0.219 114 A C 1.780 179.371 177.584 0.012 0.000 1.176 114 A CA 1.239 53.286 52.037 0.017 0.000 0.631 114 A CB -0.314 18.694 19.000 0.014 0.000 0.814 114 A HN 0.492 nan 8.150 nan 0.000 0.446 115 E N 0.664 120.861 120.200 -0.004 0.000 2.058 115 E HA -0.176 4.177 4.350 0.004 0.000 0.194 115 E C 2.500 179.071 176.600 -0.048 0.000 0.997 115 E CA 1.768 58.156 56.400 -0.020 0.000 0.801 115 E CB -0.740 28.933 29.700 -0.044 0.000 0.746 115 E HN 0.798 nan 8.360 nan 0.000 0.450 116 S N 0.646 116.302 115.700 -0.073 0.000 2.362 116 S HA -0.079 4.393 4.470 0.004 0.000 0.221 116 S C 2.146 176.698 174.600 -0.080 0.000 1.032 116 S CA 0.935 59.028 58.200 -0.177 0.000 0.973 116 S CB -0.224 62.929 63.200 -0.078 0.000 0.849 116 S HN 0.111 nan 8.310 nan 0.000 0.465 117 R N 0.832 121.366 120.500 0.058 0.000 2.075 117 R HA 0.001 4.343 4.340 0.004 0.000 0.232 117 R C 2.141 178.497 176.300 0.093 0.000 1.126 117 R CA 1.440 57.617 56.100 0.127 0.000 0.963 117 R CB -0.577 29.779 30.300 0.094 0.000 0.858 117 R HN 0.372 nan 8.270 nan 0.000 0.435 118 V N 0.855 120.801 119.914 0.054 0.000 2.343 118 V HA -0.249 3.874 4.120 0.004 0.000 0.247 118 V C 1.977 178.095 176.094 0.040 0.000 1.051 118 V CA 1.956 64.280 62.300 0.041 0.000 1.036 118 V CB -0.675 31.170 31.823 0.036 0.000 0.654 118 V HN 0.348 nan 8.190 nan 0.000 0.451 119 F N 0.340 120.215 119.950 -0.124 0.000 2.065 119 F HA -0.274 4.255 4.527 0.003 0.000 0.298 119 F C 2.267 178.012 175.800 -0.091 0.000 1.112 119 F CA 2.004 59.907 58.000 -0.163 0.000 1.212 119 F CB -0.401 38.400 39.000 -0.332 0.000 0.975 119 F HN 0.186 nan 8.300 nan 0.000 0.476 120 Y N 0.392 120.788 120.300 0.160 0.000 2.263 120 Y HA -0.105 4.447 4.550 0.004 0.000 0.292 120 Y C 2.318 178.156 175.900 -0.105 0.000 1.130 120 Y CA 1.188 59.304 58.100 0.026 0.000 1.179 120 Y CB -1.056 37.478 38.460 0.123 0.000 0.998 120 Y HN 0.090 nan 8.280 nan 0.000 0.532 121 L N 0.003 121.266 121.223 0.067 0.000 2.093 121 L HA -0.204 4.139 4.340 0.004 0.000 0.208 121 L C 2.537 179.319 176.870 -0.147 0.000 1.085 121 L CA 1.453 56.266 54.840 -0.045 0.000 0.755 121 L CB -0.466 41.570 42.059 -0.037 0.000 0.904 121 L HN 0.131 nan 8.230 nan 0.000 0.435 122 K N 0.461 120.786 120.400 -0.125 0.000 2.057 122 K HA -0.246 4.076 4.320 0.004 0.000 0.207 122 K C 2.244 178.728 176.600 -0.193 0.000 1.049 122 K CA 1.647 57.867 56.287 -0.111 0.000 0.931 122 K CB -0.102 32.350 32.500 -0.079 0.000 0.714 122 K HN 0.171 nan 8.250 nan 0.000 0.440 123 M N 1.013 120.469 119.600 -0.241 0.000 2.117 123 M HA -0.218 4.264 4.480 0.004 0.000 0.262 123 M C 2.220 178.473 176.300 -0.077 0.000 1.065 123 M CA 1.742 56.958 55.300 -0.140 0.000 1.114 123 M CB -0.093 32.394 32.600 -0.188 0.000 1.361 123 M HN 0.080 nan 8.290 nan 0.000 0.408 124 K N -0.457 119.858 120.400 -0.141 0.000 2.057 124 K HA -0.139 4.183 4.320 0.004 0.000 0.207 124 K C 1.841 178.296 176.600 -0.241 0.000 1.049 124 K CA 1.686 57.891 56.287 -0.136 0.000 0.931 124 K CB -0.501 31.947 32.500 -0.087 0.000 0.714 124 K HN 0.498 nan 8.250 nan 0.000 0.440 125 G N 1.025 109.473 108.800 -0.587 0.000 2.440 125 G HA2 -0.265 3.698 3.960 0.004 0.000 0.218 125 G HA3 -0.265 3.698 3.960 0.004 0.000 0.218 125 G C 1.041 175.398 174.900 -0.905 0.000 1.154 125 G CA 1.150 45.491 45.100 -1.265 0.000 0.767 125 G HN 0.340 nan 8.290 nan 0.000 0.552 126 D N -0.031 120.009 120.400 -0.600 0.000 2.104 126 D HA -0.100 4.543 4.640 0.004 0.000 0.194 126 D C 2.127 177.756 176.300 -1.118 0.000 0.994 126 D CA 0.959 54.560 54.000 -0.666 0.000 0.830 126 D CB -0.325 40.160 40.800 -0.525 0.000 0.959 126 D HN 0.460 nan 8.370 nan 0.000 0.452 127 Y N -0.660 119.293 120.300 -0.579 0.000 2.337 127 Y HA -0.117 4.435 4.550 0.004 0.000 0.293 127 Y C 2.141 177.813 175.900 -0.381 0.000 1.123 127 Y CA 0.558 58.395 58.100 -0.438 0.000 1.201 127 Y CB -0.342 37.937 38.460 -0.300 0.000 1.011 127 Y HN 0.010 nan 8.280 nan 0.000 0.545 128 Y N -0.099 120.070 120.300 -0.219 0.000 2.224 128 Y HA -0.225 4.328 4.550 0.004 0.000 0.289 128 Y C 2.629 178.440 175.900 -0.149 0.000 1.146 128 Y CA 1.463 59.461 58.100 -0.170 0.000 1.182 128 Y CB -0.455 37.886 38.460 -0.198 0.000 0.983 128 Y HN 0.000 nan 8.280 nan 0.000 0.524 129 R N -0.733 119.709 120.500 -0.097 0.000 2.096 129 R HA -0.214 4.128 4.340 0.004 0.000 0.235 129 R C 1.705 178.003 176.300 -0.002 0.000 1.127 129 R CA 1.788 57.892 56.100 0.005 0.000 0.968 129 R CB -0.497 29.830 30.300 0.046 0.000 0.861 129 R HN 0.263 nan 8.270 nan 0.000 0.440 130 Y N 0.740 120.993 120.300 -0.078 0.000 2.242 130 Y HA -0.105 4.448 4.550 0.005 0.000 0.291 130 Y C 2.086 177.900 175.900 -0.144 0.000 1.137 130 Y CA 0.589 58.603 58.100 -0.143 0.000 1.181 130 Y CB -0.606 37.724 38.460 -0.218 0.000 0.989 130 Y HN 0.047 nan 8.280 nan 0.000 0.527 131 L N -0.700 120.543 121.223 0.032 0.000 2.083 131 L HA -0.199 4.144 4.340 0.004 0.000 0.209 131 L C 2.606 179.470 176.870 -0.009 0.000 1.083 131 L CA 1.167 56.004 54.840 -0.005 0.000 0.752 131 L CB -0.781 41.292 42.059 0.023 0.000 0.899 131 L HN 0.196 nan 8.230 nan 0.000 0.433 132 A N -0.254 122.589 122.820 0.040 0.000 1.969 132 A HA -0.188 4.135 4.320 0.004 0.000 0.218 132 A C 2.109 179.682 177.584 -0.018 0.000 1.169 132 A CA 1.285 53.346 52.037 0.040 0.000 0.635 132 A CB -0.355 18.709 19.000 0.106 0.000 0.810 132 A HN 0.443 nan 8.150 nan 0.000 0.445 133 E N -0.374 119.792 120.200 -0.056 0.000 2.204 133 E HA -0.124 4.228 4.350 0.004 0.000 0.195 133 E C 1.662 178.069 176.600 -0.321 0.000 0.990 133 E CA 1.503 57.822 56.400 -0.135 0.000 0.821 133 E CB -0.152 29.457 29.700 -0.151 0.000 0.750 133 E HN 0.675 nan 8.360 nan 0.000 0.477 134 V N -2.894 116.783 119.914 -0.396 0.000 3.578 134 V HA 0.429 4.552 4.120 0.004 0.000 0.290 134 V C 0.602 176.640 176.094 -0.093 0.000 1.376 134 V CA -0.130 61.888 62.300 -0.470 0.000 1.083 134 V CB 0.249 31.607 31.823 -0.775 0.000 0.911 134 V HN 0.043 nan 8.190 nan 0.000 0.433 135 A N 1.310 124.102 122.820 -0.046 0.000 2.363 135 A HA 0.627 4.950 4.320 0.004 0.000 0.270 135 A C 0.979 178.590 177.584 0.044 0.000 1.121 135 A CA 0.553 52.598 52.037 0.013 0.000 0.800 135 A CB 0.498 19.509 19.000 0.018 0.000 1.052 135 A HN 0.927 nan 8.150 nan 0.000 0.493 136 T N -0.748 113.838 114.554 0.054 0.000 3.130 136 T HA 0.447 4.799 4.350 0.004 0.000 0.288 136 T C 0.630 175.356 174.700 0.044 0.000 0.936 136 T CA 0.509 62.644 62.100 0.059 0.000 0.897 136 T CB -0.227 68.689 68.868 0.081 0.000 1.178 136 T HN 1.178 nan 8.240 nan 0.000 0.543 140 K N 2.338 122.752 120.400 0.025 0.000 2.059 140 K HA -0.120 4.203 4.320 0.004 0.000 0.212 140 K C 1.681 178.297 176.600 0.027 0.000 1.050 140 K CA 1.717 58.021 56.287 0.028 0.000 0.927 140 K CB 0.061 32.576 32.500 0.025 0.000 0.714 140 K HN 0.026 nan 8.250 nan 0.000 0.447 141 K N -0.240 120.171 120.400 0.018 0.000 2.057 141 K HA -0.091 4.232 4.320 0.004 0.000 0.207 141 K C 2.394 179.000 176.600 0.009 0.000 1.049 141 K CA 1.583 57.880 56.287 0.017 0.000 0.931 141 K CB -0.152 32.355 32.500 0.011 0.000 0.714 141 K HN 0.122 nan 8.250 nan 0.000 0.440 142 R N 0.600 121.098 120.500 -0.004 0.000 2.115 142 R HA 0.007 4.350 4.340 0.004 0.000 0.226 142 R C 2.276 178.536 176.300 -0.066 0.000 1.100 142 R CA 0.949 57.029 56.100 -0.034 0.000 0.980 142 R CB -0.190 30.091 30.300 -0.031 0.000 0.875 142 R HN 0.181 nan 8.270 nan 0.000 0.445 143 I N 0.497 121.057 120.570 -0.017 0.000 2.202 143 I HA -0.284 3.888 4.170 0.004 0.000 0.242 143 I C 2.159 178.270 176.117 -0.011 0.000 1.091 143 I CA 1.335 62.637 61.300 0.003 0.000 1.368 143 I CB -0.194 37.865 38.000 0.099 0.000 1.058 143 I HN 0.126 nan 8.210 nan 0.000 0.410 144 I N 0.509 121.117 120.570 0.063 0.000 2.208 144 I HA -0.347 3.826 4.170 0.004 0.000 0.245 144 I C 2.440 178.639 176.117 0.136 0.000 1.097 144 I CA 1.569 62.975 61.300 0.177 0.000 1.363 144 I CB -0.565 37.531 38.000 0.160 0.000 1.051 144 I HN 0.383 nan 8.210 nan 0.000 0.413 145 D N 0.697 121.111 120.400 0.024 0.000 2.123 145 D HA -0.175 4.468 4.640 0.004 0.000 0.196 145 D C 2.145 178.345 176.300 -0.166 0.000 0.992 145 D CA 1.680 55.663 54.000 -0.028 0.000 0.833 145 D CB 0.201 40.975 40.800 -0.043 0.000 0.954 145 D HN 0.230 nan 8.370 nan 0.000 0.455 146 S N 0.080 115.585 115.700 -0.325 0.000 2.368 146 S HA -0.075 4.397 4.470 0.004 0.000 0.224 146 S C 2.131 176.378 174.600 -0.588 0.000 1.029 146 S CA 1.057 58.883 58.200 -0.622 0.000 0.988 146 S CB -0.207 62.198 63.200 -1.324 0.000 0.838 146 S HN 0.468 nan 8.310 nan 0.000 0.462 147 A N 2.054 124.614 122.820 -0.434 0.000 1.877 147 A HA -0.148 4.175 4.320 0.004 0.000 0.216 147 A C 2.081 179.282 177.584 -0.638 0.000 1.186 147 A CA 1.671 53.425 52.037 -0.471 0.000 0.620 147 A CB -0.637 18.209 19.000 -0.256 0.000 0.822 147 A HN 0.446 nan 8.150 nan 0.000 0.443 148 R N -0.175 120.028 120.500 -0.494 0.000 2.083 148 R HA -0.138 4.204 4.340 0.004 0.000 0.237 148 R C 2.309 178.453 176.300 -0.260 0.000 1.137 148 R CA 2.026 57.913 56.100 -0.356 0.000 0.951 148 R CB -0.406 29.914 30.300 0.033 0.000 0.851 148 R HN 0.482 nan 8.270 nan 0.000 0.434 149 S N 0.355 115.920 115.700 -0.224 0.000 2.368 149 S HA -0.122 4.350 4.470 0.004 0.000 0.225 149 S C 1.976 176.439 174.600 -0.227 0.000 1.030 149 S CA 1.170 59.263 58.200 -0.178 0.000 0.999 149 S CB -0.213 62.889 63.200 -0.163 0.000 0.844 149 S HN 0.582 nan 8.310 nan 0.000 0.459 150 A N 0.710 123.338 122.820 -0.319 0.000 1.877 150 A HA -0.094 4.228 4.320 0.004 0.000 0.216 150 A C 1.919 179.288 177.584 -0.358 0.000 1.186 150 A CA 1.466 53.309 52.037 -0.323 0.000 0.620 150 A CB -1.001 17.780 19.000 -0.365 0.000 0.822 150 A HN 0.503 nan 8.150 nan 0.000 0.443 151 Y N -0.388 119.576 120.300 -0.559 0.000 2.181 151 Y HA -0.205 4.347 4.550 0.004 0.000 0.288 151 Y C 2.687 178.123 175.900 -0.773 0.000 1.146 151 Y CA 1.696 59.286 58.100 -0.851 0.000 1.164 151 Y CB -0.748 36.739 38.460 -1.621 0.000 0.982 151 Y HN 0.448 nan 8.280 nan 0.000 0.515 152 Q N 0.609 120.157 119.800 -0.418 0.000 2.079 152 Q HA -0.158 4.185 4.340 0.004 0.000 0.200 152 Q C 1.856 177.809 176.000 -0.079 0.000 0.974 152 Q CA 1.867 57.582 55.803 -0.147 0.000 0.840 152 Q CB -0.172 28.566 28.738 -0.001 0.000 0.898 152 Q HN 0.543 nan 8.270 nan 0.000 0.430 153 E N -0.382 119.760 120.200 -0.097 0.000 2.077 153 E HA -0.193 4.159 4.350 0.004 0.000 0.193 153 E C 1.886 178.461 176.600 -0.043 0.000 0.989 153 E CA 1.065 57.432 56.400 -0.056 0.000 0.800 153 E CB -0.264 29.398 29.700 -0.063 0.000 0.746 153 E HN 0.483 nan 8.360 nan 0.000 0.452 154 A N 1.039 123.817 122.820 -0.070 0.000 1.902 154 A HA -0.222 4.101 4.320 0.004 0.000 0.217 154 A C 2.140 179.716 177.584 -0.013 0.000 1.181 154 A CA 1.688 53.703 52.037 -0.038 0.000 0.623 154 A CB -0.446 18.525 19.000 -0.048 0.000 0.818 154 A HN 0.218 nan 8.150 nan 0.000 0.443 155 M N 0.261 119.848 119.600 -0.021 0.000 2.117 155 M HA -0.136 4.347 4.480 0.004 0.000 0.262 155 M C 1.167 177.496 176.300 0.048 0.000 1.065 155 M CA 2.177 57.502 55.300 0.041 0.000 1.114 155 M CB -0.588 32.074 32.600 0.102 0.000 1.361 155 M HN 0.364 nan 8.290 nan 0.000 0.408 156 D N 0.046 120.467 120.400 0.035 0.000 2.097 156 D HA -0.123 4.520 4.640 0.004 0.000 0.195 156 D C 2.099 178.415 176.300 0.028 0.000 0.989 156 D CA 1.798 55.820 54.000 0.036 0.000 0.827 156 D CB -0.417 40.399 40.800 0.027 0.000 0.966 156 D HN 0.470 nan 8.370 nan 0.000 0.456 157 I N 0.349 120.931 120.570 0.020 0.000 2.179 157 I HA -0.237 3.936 4.170 0.004 0.000 0.242 157 I C 2.530 178.661 176.117 0.023 0.000 1.088 157 I CA 0.788 62.100 61.300 0.020 0.000 1.357 157 I CB -0.254 37.758 38.000 0.018 0.000 1.051 157 I HN -0.080 nan 8.210 nan 0.000 0.409 158 S N 0.682 116.397 115.700 0.026 0.000 2.370 158 S HA -0.277 4.196 4.470 0.004 0.000 0.226 158 S C 2.117 176.735 174.600 0.030 0.000 1.033 158 S CA 1.926 60.143 58.200 0.029 0.000 1.011 158 S CB -0.195 63.026 63.200 0.035 0.000 0.852 158 S HN 0.338 nan 8.310 nan 0.000 0.457 159 K N 0.751 121.173 120.400 0.036 0.000 2.057 159 K HA -0.095 4.227 4.320 0.004 0.000 0.207 159 K C 2.236 178.853 176.600 0.027 0.000 1.049 159 K CA 1.549 57.858 56.287 0.036 0.000 0.931 159 K CB -0.182 32.344 32.500 0.043 0.000 0.714 159 K HN 0.297 nan 8.250 nan 0.000 0.440 160 K N 0.017 120.432 120.400 0.025 0.000 2.116 160 K HA -0.066 4.257 4.320 0.004 0.000 0.203 160 K C 1.017 177.627 176.600 0.017 0.000 1.052 160 K CA 1.398 57.697 56.287 0.021 0.000 0.952 160 K CB 0.307 32.819 32.500 0.020 0.000 0.729 160 K HN 0.196 nan 8.250 nan 0.000 0.446 161 E N -0.829 119.381 120.200 0.017 0.000 2.539 161 E HA 0.167 4.520 4.350 0.004 0.000 0.215 161 E C -0.184 176.422 176.600 0.010 0.000 0.965 161 E CA -0.106 56.302 56.400 0.013 0.000 1.019 161 E CB 0.900 30.608 29.700 0.014 0.000 1.059 161 E HN 0.171 nan 8.360 nan 0.000 0.496 162 M N 1.491 121.098 119.600 0.012 0.000 2.591 162 M HA 0.386 4.868 4.480 0.004 0.000 0.306 162 M C -2.558 173.745 176.300 0.005 0.000 1.190 162 M CA -2.339 52.965 55.300 0.007 0.000 0.889 162 M CB 2.345 34.951 32.600 0.011 0.000 1.728 162 M HN -0.228 nan 8.290 nan 0.000 0.458 163 P HA 0.196 nan 4.420 nan 0.000 0.274 163 P C -2.491 174.804 177.300 -0.009 0.000 1.246 163 P CA -1.123 61.971 63.100 -0.010 0.000 0.795 163 P CB -0.046 31.640 31.700 -0.023 0.000 1.006 164 P HA -0.078 nan 4.420 nan 0.000 0.226 164 P C 1.149 178.431 177.300 -0.030 0.000 1.153 164 P CA 1.508 64.601 63.100 -0.012 0.000 0.777 164 P CB -0.585 31.110 31.700 -0.009 0.000 0.794 165 T N -5.327 109.202 114.554 -0.042 0.000 3.107 165 T HA 0.022 4.375 4.350 0.004 0.000 0.249 165 T C 0.900 175.575 174.700 -0.041 0.000 1.096 165 T CA -0.404 61.661 62.100 -0.059 0.000 1.012 165 T CB -0.779 68.048 68.868 -0.069 0.000 0.977 165 T HN 0.010 nan 8.240 nan 0.000 0.527 166 N N 2.891 121.578 118.700 -0.023 0.000 2.411 166 N HA 0.023 4.765 4.740 0.004 0.000 0.261 166 N C -1.837 173.670 175.510 -0.004 0.000 1.248 166 N CA -1.116 51.927 53.050 -0.011 0.000 0.885 166 N CB 1.495 39.981 38.487 -0.001 0.000 1.062 166 N HN -0.001 nan 8.380 nan 0.000 0.471 167 P HA -0.099 nan 4.420 nan 0.000 0.218 167 P C 1.587 178.905 177.300 0.029 0.000 1.149 167 P CA 0.642 63.746 63.100 0.007 0.000 0.817 167 P CB 0.294 32.000 31.700 0.009 0.000 0.785 168 I N -0.152 120.442 120.570 0.041 0.000 2.142 168 I HA -0.200 3.973 4.170 0.004 0.000 0.240 168 I C 2.607 178.753 176.117 0.047 0.000 1.078 168 I CA 1.526 62.864 61.300 0.063 0.000 1.343 168 I CB -1.500 36.543 38.000 0.071 0.000 1.046 168 I HN 0.001 nan 8.210 nan 0.000 0.405 169 R N 0.936 121.457 120.500 0.035 0.000 2.091 169 R HA -0.159 4.183 4.340 0.004 0.000 0.238 169 R C 2.419 178.741 176.300 0.037 0.000 1.136 169 R CA 1.396 57.517 56.100 0.035 0.000 0.959 169 R CB -0.248 30.068 30.300 0.026 0.000 0.856 169 R HN 0.290 nan 8.270 nan 0.000 0.437 170 L N -0.486 120.752 121.223 0.025 0.000 2.046 170 L HA -0.063 4.280 4.340 0.004 0.000 0.208 170 L C 2.587 179.479 176.870 0.037 0.000 1.077 170 L CA 1.428 56.283 54.840 0.024 0.000 0.747 170 L CB -0.660 41.399 42.059 -0.001 0.000 0.896 170 L HN 0.476 nan 8.230 nan 0.000 0.432 171 G N -0.075 108.748 108.800 0.037 0.000 2.422 171 G HA2 -0.242 3.720 3.960 0.004 0.000 0.218 171 G HA3 -0.242 3.720 3.960 0.004 0.000 0.218 171 G C 1.570 176.496 174.900 0.043 0.000 1.140 171 G CA 0.576 45.702 45.100 0.042 0.000 0.775 171 G HN 0.217 nan 8.290 nan 0.000 0.545 172 L N 1.515 122.764 121.223 0.042 0.000 1.989 172 L HA 0.102 4.444 4.340 0.004 0.000 0.211 172 L C 2.991 179.882 176.870 0.035 0.000 1.071 172 L CA 2.427 57.288 54.840 0.035 0.000 0.749 172 L CB -0.830 41.252 42.059 0.039 0.000 0.890 172 L HN 0.204 nan 8.230 nan 0.000 0.431 173 A N -0.566 122.300 122.820 0.076 0.000 1.902 173 A HA -0.203 4.119 4.320 0.004 0.000 0.217 173 A C 2.278 179.928 177.584 0.111 0.000 1.181 173 A CA 1.918 54.028 52.037 0.122 0.000 0.623 173 A CB -1.118 17.951 19.000 0.114 0.000 0.818 173 A HN 0.546 nan 8.150 nan 0.000 0.443 174 L N 0.428 121.700 121.223 0.081 0.000 2.012 174 L HA -0.216 4.126 4.340 0.004 0.000 0.210 174 L C 1.803 178.725 176.870 0.086 0.000 1.073 174 L CA 2.594 57.483 54.840 0.081 0.000 0.748 174 L CB -0.715 41.375 42.059 0.051 0.000 0.891 174 L HN 0.355 nan 8.230 nan 0.000 0.431 175 N N -1.200 117.521 118.700 0.034 0.000 2.270 175 N HA -0.167 4.575 4.740 0.004 0.000 0.181 175 N C 1.658 177.078 175.510 -0.150 0.000 1.016 175 N CA 1.117 54.163 53.050 -0.007 0.000 0.870 175 N CB -0.508 37.984 38.487 0.008 0.000 0.979 175 N HN 0.362 nan 8.380 nan 0.000 0.431 176 F N 1.923 121.553 119.950 -0.534 0.000 2.234 176 F HA -0.064 4.465 4.527 0.003 0.000 0.299 176 F C 2.396 178.080 175.800 -0.194 0.000 1.087 176 F CA 0.896 58.474 58.000 -0.704 0.000 1.340 176 F CB -0.814 37.839 39.000 -0.578 0.000 1.031 176 F HN 0.056 nan 8.300 nan 0.000 0.500 177 S N -0.623 115.145 115.700 0.113 0.000 2.383 177 S HA -0.130 4.343 4.470 0.004 0.000 0.227 177 S C 2.160 176.923 174.600 0.272 0.000 1.026 177 S CA 1.390 59.724 58.200 0.224 0.000 0.981 177 S CB -1.172 62.229 63.200 0.334 0.000 0.818 177 S HN 0.134 nan 8.310 nan 0.000 0.472 178 V N 1.327 121.423 119.914 0.304 0.000 2.427 178 V HA -0.059 4.064 4.120 0.004 0.000 0.248 178 V C 2.103 178.321 176.094 0.208 0.000 1.051 178 V CA 1.889 64.385 62.300 0.325 0.000 1.048 178 V CB -1.098 30.895 31.823 0.284 0.000 0.666 178 V HN 0.576 nan 8.190 nan 0.000 0.456 179 F N 1.276 121.238 119.950 0.021 0.000 2.065 179 F HA -0.304 4.225 4.527 0.003 0.000 0.298 179 F C 2.322 178.098 175.800 -0.040 0.000 1.112 179 F CA 2.465 60.467 58.000 0.004 0.000 1.212 179 F CB -0.590 38.416 39.000 0.012 0.000 0.975 179 F HN 0.296 nan 8.300 nan 0.000 0.476 180 H N -2.624 116.406 119.070 -0.068 0.000 2.353 180 H HA -0.200 4.359 4.556 0.004 0.000 0.300 180 H C 1.953 177.086 175.328 -0.326 0.000 1.090 180 H CA 2.053 57.939 56.048 -0.271 0.000 1.327 180 H CB -0.442 29.184 29.762 -0.226 0.000 1.383 180 H HN 0.429 nan 8.280 nan 0.000 0.508 181 Y N 1.184 121.324 120.300 -0.267 0.000 2.220 181 Y HA -0.121 4.433 4.550 0.006 0.000 0.291 181 Y C 2.029 177.763 175.900 -0.277 0.000 1.129 181 Y CA 1.390 59.236 58.100 -0.424 0.000 1.161 181 Y CB 0.344 38.346 38.460 -0.764 0.000 0.997 181 Y HN 0.177 nan 8.280 nan 0.000 0.522 182 E N -1.132 119.077 120.200 0.014 0.000 2.216 182 E HA -0.029 4.324 4.350 0.004 0.000 0.192 182 E C 1.613 178.155 176.600 -0.097 0.000 0.973 182 E CA 0.614 57.035 56.400 0.035 0.000 0.851 182 E CB 0.363 30.145 29.700 0.137 0.000 0.804 182 E HN 0.372 nan 8.360 nan 0.000 0.477 183 I N 0.105 120.531 120.570 -0.240 0.000 3.194 183 I HA 0.088 4.260 4.170 0.004 0.000 0.271 183 I C 2.040 177.920 176.117 -0.394 0.000 1.150 183 I CA 0.596 61.710 61.300 -0.311 0.000 1.440 183 I CB -0.793 36.971 38.000 -0.393 0.000 1.276 183 I HN -0.099 nan 8.210 nan 0.000 0.457 184 A N 0.675 123.138 122.820 -0.594 0.000 2.275 184 A HA 0.025 4.348 4.320 0.004 0.000 0.212 184 A C 0.935 178.370 177.584 -0.248 0.000 1.201 184 A CA 0.424 52.217 52.037 -0.407 0.000 0.843 184 A CB -0.718 18.027 19.000 -0.425 0.000 0.873 184 A HN 0.553 nan 8.150 nan 0.000 0.492 185 N N -0.490 118.047 118.700 -0.272 0.000 2.740 185 N HA -0.158 4.584 4.740 0.004 0.000 0.248 185 N C -0.726 174.626 175.510 -0.263 0.000 1.062 185 N CA 1.032 53.926 53.050 -0.260 0.000 0.704 185 N CB -1.623 36.756 38.487 -0.181 0.000 0.968 185 N HN 0.195 nan 8.380 nan 0.000 0.547 186 S N -0.132 115.390 115.700 -0.296 0.000 2.128 186 S HA 0.281 4.753 4.470 0.004 0.000 0.157 186 S C -1.593 172.804 174.600 -0.339 0.000 1.650 186 S CA -0.630 57.410 58.200 -0.267 0.000 1.269 186 S CB 1.645 64.727 63.200 -0.198 0.000 1.227 186 S HN 0.258 nan 8.310 nan 0.000 0.405 187 P HA -0.134 nan 4.420 nan 0.000 0.217 187 P C 1.030 178.172 177.300 -0.264 0.000 1.150 187 P CA 1.165 63.953 63.100 -0.519 0.000 0.832 187 P CB 0.344 31.645 31.700 -0.666 0.000 0.787 188 E N -0.031 120.043 120.200 -0.209 0.000 2.077 188 E HA -0.215 4.138 4.350 0.004 0.000 0.193 188 E C 2.155 178.660 176.600 -0.158 0.000 0.989 188 E CA 1.059 57.376 56.400 -0.138 0.000 0.800 188 E CB -0.296 29.333 29.700 -0.118 0.000 0.746 188 E HN 0.223 nan 8.360 nan 0.000 0.452 189 E N 0.954 121.005 120.200 -0.248 0.000 2.077 189 E HA -0.172 4.180 4.350 0.004 0.000 0.193 189 E C 1.851 178.268 176.600 -0.306 0.000 0.989 189 E CA 1.349 57.528 56.400 -0.367 0.000 0.800 189 E CB -0.200 29.104 29.700 -0.660 0.000 0.746 189 E HN 0.244 nan 8.360 nan 0.000 0.452 190 A N 0.424 123.108 122.820 -0.227 0.000 1.883 190 A HA -0.174 4.149 4.320 0.004 0.000 0.217 190 A C 2.350 179.983 177.584 0.081 0.000 1.186 190 A CA 1.715 53.703 52.037 -0.082 0.000 0.624 190 A CB -0.755 18.046 19.000 -0.332 0.000 0.822 190 A HN 0.357 nan 8.150 nan 0.000 0.444 191 I N -0.388 120.215 120.570 0.055 0.000 2.252 191 I HA -0.204 3.968 4.170 0.004 0.000 0.245 191 I C 2.699 178.885 176.117 0.115 0.000 1.102 191 I CA 1.385 62.806 61.300 0.201 0.000 1.385 191 I CB -0.262 37.831 38.000 0.155 0.000 1.064 191 I HN 0.225 nan 8.210 nan 0.000 0.414 192 S N 0.858 116.575 115.700 0.028 0.000 2.368 192 S HA -0.141 4.332 4.470 0.004 0.000 0.225 192 S C 1.968 176.589 174.600 0.034 0.000 1.030 192 S CA 1.050 59.258 58.200 0.013 0.000 0.999 192 S CB -0.374 62.804 63.200 -0.037 0.000 0.844 192 S HN 0.359 nan 8.310 nan 0.000 0.459 193 L N 1.897 123.135 121.223 0.024 0.000 2.046 193 L HA -0.038 4.304 4.340 0.004 0.000 0.208 193 L C 2.423 179.362 176.870 0.114 0.000 1.077 193 L CA 2.203 57.076 54.840 0.056 0.000 0.747 193 L CB -1.652 40.430 42.059 0.039 0.000 0.896 193 L HN 0.312 nan 8.230 nan 0.000 0.432 194 A N 0.124 123.042 122.820 0.163 0.000 1.902 194 A HA -0.271 4.052 4.320 0.004 0.000 0.217 194 A C 2.442 180.115 177.584 0.148 0.000 1.181 194 A CA 1.980 54.120 52.037 0.171 0.000 0.623 194 A CB -0.516 18.614 19.000 0.217 0.000 0.818 194 A HN 0.520 nan 8.150 nan 0.000 0.443 195 K N -0.359 120.112 120.400 0.118 0.000 2.057 195 K HA -0.143 4.180 4.320 0.004 0.000 0.206 195 K C 2.164 178.847 176.600 0.138 0.000 1.050 195 K CA 1.995 58.343 56.287 0.102 0.000 0.935 195 K CB -0.361 32.175 32.500 0.059 0.000 0.715 195 K HN 0.608 nan 8.250 nan 0.000 0.439 196 T N -1.881 112.737 114.554 0.106 0.000 2.821 196 T HA -0.089 4.264 4.350 0.004 0.000 0.267 196 T C 1.913 176.677 174.700 0.107 0.000 1.046 196 T CA 1.764 63.921 62.100 0.095 0.000 1.139 196 T CB -0.694 68.214 68.868 0.067 0.000 0.871 196 T HN 0.136 nan 8.240 nan 0.000 0.454 197 T N 1.305 115.929 114.554 0.117 0.000 2.708 197 T HA 0.031 4.384 4.350 0.004 0.000 0.266 197 T C 1.330 176.093 174.700 0.105 0.000 1.037 197 T CA 1.334 63.495 62.100 0.102 0.000 1.146 197 T CB -0.660 68.273 68.868 0.109 0.000 0.865 197 T HN 0.446 nan 8.240 nan 0.000 0.435 198 F N 2.262 122.221 119.950 0.016 0.000 2.095 198 F HA -0.167 4.362 4.527 0.003 0.000 0.298 198 F C 1.985 177.789 175.800 0.008 0.000 1.104 198 F CA 1.476 59.477 58.000 0.002 0.000 1.232 198 F CB -0.158 38.839 39.000 -0.006 0.000 0.987 198 F HN 0.052 nan 8.300 nan 0.000 0.475 199 D N 0.146 120.696 120.400 0.250 0.000 2.144 199 D HA -0.146 4.497 4.640 0.004 0.000 0.200 199 D C 2.133 178.457 176.300 0.040 0.000 0.978 199 D CA 1.272 55.367 54.000 0.159 0.000 0.833 199 D CB -0.383 40.514 40.800 0.162 0.000 0.961 199 D HN 0.499 nan 8.370 nan 0.000 0.470 200 E N 0.456 120.676 120.200 0.033 0.000 2.152 200 E HA -0.059 4.293 4.350 0.004 0.000 0.192 200 E C 2.034 178.616 176.600 -0.029 0.000 0.983 200 E CA 0.675 57.082 56.400 0.013 0.000 0.818 200 E CB 0.074 29.789 29.700 0.026 0.000 0.758 200 E HN 0.166 nan 8.360 nan 0.000 0.467 201 A N 1.371 124.140 122.820 -0.085 0.000 1.898 201 A HA -0.165 4.158 4.320 0.004 0.000 0.216 201 A C 2.156 179.642 177.584 -0.163 0.000 1.181 201 A CA 1.018 52.972 52.037 -0.138 0.000 0.620 201 A CB -0.293 18.585 19.000 -0.204 0.000 0.819 201 A HN 0.107 nan 8.150 nan 0.000 0.442 202 M N -0.137 119.322 119.600 -0.235 0.000 2.082 202 M HA -0.215 4.268 4.480 0.004 0.000 0.258 202 M C 2.396 178.681 176.300 -0.025 0.000 1.069 202 M CA 1.850 57.047 55.300 -0.173 0.000 1.102 202 M CB -1.438 31.082 32.600 -0.132 0.000 1.336 202 M HN 0.493 nan 8.290 nan 0.000 0.404 203 A N -1.116 121.710 122.820 0.011 0.000 2.172 203 A HA -0.147 4.175 4.320 0.004 0.000 0.216 203 A C 1.785 179.463 177.584 0.157 0.000 1.154 203 A CA 1.890 53.975 52.037 0.080 0.000 0.701 203 A CB -0.624 18.413 19.000 0.061 0.000 0.789 203 A HN 0.506 nan 8.150 nan 0.000 0.465 204 D N -1.172 119.265 120.400 0.061 0.000 2.379 204 D HA 0.146 4.788 4.640 0.004 0.000 0.208 204 D C 1.558 177.803 176.300 -0.092 0.000 1.065 204 D CA 0.011 53.994 54.000 -0.029 0.000 0.848 204 D CB -0.081 40.688 40.800 -0.051 0.000 0.949 204 D HN 0.352 nan 8.370 nan 0.000 0.509 205 L N 0.639 121.865 121.223 0.006 0.000 2.191 205 L HA -0.156 4.186 4.340 0.004 0.000 0.212 205 L C 2.305 179.214 176.870 0.065 0.000 1.103 205 L CA 1.143 56.009 54.840 0.044 0.000 0.769 205 L CB -0.741 41.385 42.059 0.112 0.000 0.908 205 L HN 0.400 nan 8.230 nan 0.000 0.438 206 H N -1.019 118.082 119.070 0.051 0.000 2.518 206 H HA -0.110 4.448 4.556 0.004 0.000 0.289 206 H C 1.914 177.258 175.328 0.026 0.000 1.051 206 H CA 1.623 57.692 56.048 0.036 0.000 1.280 206 H CB -0.629 29.146 29.762 0.021 0.000 1.380 206 H HN 0.421 nan 8.280 nan 0.000 0.566 207 T N -0.945 113.320 114.554 -0.482 0.000 3.088 207 T HA 0.197 4.549 4.350 0.004 0.000 0.259 207 T C 1.028 175.660 174.700 -0.114 0.000 1.122 207 T CA -0.219 61.688 62.100 -0.323 0.000 1.095 207 T CB -0.179 68.465 68.868 -0.373 0.000 0.930 207 T HN 0.150 nan 8.240 nan 0.000 0.508 208 L N 2.652 123.842 121.223 -0.054 0.000 2.360 208 L HA 0.495 4.838 4.340 0.004 0.000 0.271 208 L C 0.935 177.817 176.870 0.020 0.000 1.057 208 L CA -1.094 53.748 54.840 0.002 0.000 0.803 208 L CB 1.402 43.493 42.059 0.055 0.000 1.207 208 L HN 0.259 nan 8.230 nan 0.000 0.445 209 S N 0.025 115.737 115.700 0.019 0.000 2.596 209 S HA -0.023 4.449 4.470 0.004 0.000 0.260 209 S C 0.946 175.570 174.600 0.039 0.000 1.336 209 S CA -0.167 58.042 58.200 0.016 0.000 0.993 209 S CB 0.958 64.166 63.200 0.013 0.000 0.923 209 S HN 0.811 nan 8.310 nan 0.000 0.567 210 E N 0.548 120.752 120.200 0.007 0.000 2.085 210 E HA -0.242 4.110 4.350 0.004 0.000 0.194 210 E C 0.914 177.570 176.600 0.092 0.000 0.994 210 E CA 1.739 58.144 56.400 0.009 0.000 0.801 210 E CB -0.280 29.403 29.700 -0.027 0.000 0.743 210 E HN 0.753 nan 8.360 nan 0.000 0.453 211 D N -0.111 120.326 120.400 0.062 0.000 2.117 211 D HA -0.080 4.562 4.640 0.004 0.000 0.198 211 D C 2.114 178.457 176.300 0.072 0.000 0.982 211 D CA 1.018 55.055 54.000 0.063 0.000 0.828 211 D CB -0.280 40.541 40.800 0.035 0.000 0.967 211 D HN 0.056 nan 8.370 nan 0.000 0.464 212 S N -0.231 115.509 115.700 0.067 0.000 2.383 212 S HA -0.163 4.309 4.470 0.004 0.000 0.227 212 S C 1.815 176.457 174.600 0.070 0.000 1.026 212 S CA 0.479 58.709 58.200 0.049 0.000 0.981 212 S CB -0.374 62.845 63.200 0.032 0.000 0.818 212 S HN 0.379 nan 8.310 nan 0.000 0.472 213 Y N 2.415 122.700 120.300 -0.024 0.000 2.128 213 Y HA -0.224 4.327 4.550 0.003 0.000 0.284 213 Y C 2.074 177.962 175.900 -0.020 0.000 1.154 213 Y CA 1.733 59.817 58.100 -0.026 0.000 1.149 213 Y CB -0.197 38.251 38.460 -0.019 0.000 0.976 213 Y HN 0.092 nan 8.280 nan 0.000 0.505 214 K N -0.023 120.477 120.400 0.167 0.000 2.057 214 K HA -0.180 4.142 4.320 0.004 0.000 0.207 214 K C 1.703 178.277 176.600 -0.043 0.000 1.049 214 K CA 1.618 57.934 56.287 0.050 0.000 0.931 214 K CB -0.211 32.353 32.500 0.106 0.000 0.714 214 K HN 0.370 nan 8.250 nan 0.000 0.440 215 D N 0.233 120.622 120.400 -0.018 0.000 2.104 215 D HA -0.112 4.530 4.640 0.004 0.000 0.194 215 D C 1.995 178.256 176.300 -0.066 0.000 0.994 215 D CA 1.266 55.250 54.000 -0.026 0.000 0.830 215 D CB -0.206 40.590 40.800 -0.007 0.000 0.959 215 D HN 0.011 nan 8.370 nan 0.000 0.452 216 S N -0.109 115.529 115.700 -0.104 0.000 2.371 216 S HA -0.116 4.357 4.470 0.004 0.000 0.224 216 S C 2.182 176.667 174.600 -0.191 0.000 1.029 216 S CA 1.658 59.777 58.200 -0.135 0.000 0.978 216 S CB -0.379 62.733 63.200 -0.147 0.000 0.833 216 S HN 0.513 nan 8.310 nan 0.000 0.466 217 T N 0.858 115.234 114.554 -0.296 0.000 2.915 217 T HA 0.040 4.393 4.350 0.004 0.000 0.269 217 T C 1.730 176.338 174.700 -0.153 0.000 1.071 217 T CA 0.699 62.616 62.100 -0.306 0.000 1.132 217 T CB -0.501 68.056 68.868 -0.518 0.000 0.878 217 T HN 0.167 nan 8.240 nan 0.000 0.479 218 L N 0.980 122.137 121.223 -0.111 0.000 2.012 218 L HA 0.091 4.434 4.340 0.004 0.000 0.210 218 L C 2.352 179.201 176.870 -0.034 0.000 1.073 218 L CA 1.629 56.438 54.840 -0.052 0.000 0.748 218 L CB -0.471 41.569 42.059 -0.031 0.000 0.891 218 L HN 0.331 nan 8.230 nan 0.000 0.431 219 I N -1.639 118.907 120.570 -0.039 0.000 2.353 219 I HA -0.278 3.895 4.170 0.004 0.000 0.248 219 I C 2.393 178.509 176.117 -0.001 0.000 1.119 219 I CA 1.141 62.431 61.300 -0.017 0.000 1.417 219 I CB -0.311 37.681 38.000 -0.012 0.000 1.078 219 I HN 0.257 nan 8.210 nan 0.000 0.421 220 M N 0.144 119.726 119.600 -0.030 0.000 2.149 220 M HA -0.272 4.211 4.480 0.004 0.000 0.261 220 M C 2.395 178.802 176.300 0.177 0.000 1.064 220 M CA 1.817 57.136 55.300 0.033 0.000 1.102 220 M CB -0.414 32.062 32.600 -0.206 0.000 1.369 220 M HN 0.170 nan 8.290 nan 0.000 0.408 221 Q N 0.911 120.759 119.800 0.080 0.000 2.170 221 Q HA -0.081 4.261 4.340 0.004 0.000 0.203 221 Q C 1.677 177.680 176.000 0.005 0.000 0.976 221 Q CA 1.511 57.352 55.803 0.064 0.000 0.858 221 Q CB -0.341 28.408 28.738 0.018 0.000 0.907 221 Q HN 0.569 nan 8.270 nan 0.000 0.433 222 L N -0.615 120.604 121.223 -0.007 0.000 2.056 222 L HA -0.164 4.178 4.340 0.004 0.000 0.207 222 L C 2.265 179.082 176.870 -0.089 0.000 1.078 222 L CA 0.916 55.725 54.840 -0.051 0.000 0.749 222 L CB -0.546 41.493 42.059 -0.033 0.000 0.901 222 L HN 0.255 nan 8.230 nan 0.000 0.433 223 L N -0.420 120.792 121.223 -0.019 0.000 2.012 223 L HA -0.231 4.111 4.340 0.004 0.000 0.210 223 L C 2.882 179.664 176.870 -0.147 0.000 1.073 223 L CA 1.358 56.175 54.840 -0.037 0.000 0.748 223 L CB -0.523 41.619 42.059 0.138 0.000 0.891 223 L HN 0.246 nan 8.230 nan 0.000 0.431 224 R N 0.046 120.480 120.500 -0.110 0.000 2.092 224 R HA -0.164 4.179 4.340 0.004 0.000 0.231 224 R C 1.824 177.972 176.300 -0.253 0.000 1.119 224 R CA 1.609 57.553 56.100 -0.260 0.000 0.970 224 R CB -0.128 30.007 30.300 -0.275 0.000 0.864 224 R HN 0.347 nan 8.270 nan 0.000 0.440 225 D N 0.395 120.667 120.400 -0.213 0.000 2.117 225 D HA -0.147 4.495 4.640 0.004 0.000 0.197 225 D C 1.458 177.518 176.300 -0.399 0.000 0.987 225 D CA 1.042 54.897 54.000 -0.241 0.000 0.829 225 D CB -0.342 40.349 40.800 -0.183 0.000 0.961 225 D HN 0.237 nan 8.370 nan 0.000 0.460 226 N N 0.414 118.777 118.700 -0.561 0.000 2.142 226 N HA -0.051 4.692 4.740 0.004 0.000 0.186 226 N C 2.104 176.891 175.510 -1.205 0.000 1.023 226 N CA 0.304 52.675 53.050 -1.132 0.000 0.852 226 N CB -0.416 37.212 38.487 -1.432 0.000 0.998 226 N HN 0.223 nan 8.380 nan 0.000 0.424 227 L N 0.595 121.423 121.223 -0.659 0.000 2.083 227 L HA -0.151 4.191 4.340 0.004 0.000 0.209 227 L C 2.110 178.846 176.870 -0.223 0.000 1.083 227 L CA 1.096 55.752 54.840 -0.307 0.000 0.752 227 L CB -0.666 41.270 42.059 -0.205 0.000 0.899 227 L HN 0.162 nan 8.230 nan 0.000 0.433 228 T N -0.056 114.344 114.554 -0.258 0.000 2.746 228 T HA -0.199 4.154 4.350 0.004 0.000 0.267 228 T C 1.796 176.410 174.700 -0.142 0.000 1.039 228 T CA 1.280 63.280 62.100 -0.167 0.000 1.142 228 T CB -0.220 68.551 68.868 -0.161 0.000 0.866 228 T HN 0.123 nan 8.240 nan 0.000 0.444 229 L N -0.367 120.707 121.223 -0.247 0.000 2.093 229 L HA 0.021 4.363 4.340 0.004 0.000 0.208 229 L C 1.598 178.485 176.870 0.028 0.000 1.085 229 L CA 1.528 56.267 54.840 -0.168 0.000 0.755 229 L CB -0.552 41.317 42.059 -0.316 0.000 0.904 229 L HN 0.352 nan 8.230 nan 0.000 0.435 230 W N -0.541 120.685 121.300 -0.123 0.000 2.942 230 W HA 0.266 4.930 4.660 0.008 0.000 0.263 230 W C 1.181 177.704 176.519 0.008 0.000 1.296 230 W CA 0.487 57.789 57.345 -0.072 0.000 1.504 230 W CB -1.323 28.063 29.460 -0.124 0.000 1.096 230 W HN 0.243 nan 8.180 nan 0.000 0.639 231 T N 0.000 114.664 114.554 0.183 0.000 3.816 231 T HA 0.000 4.352 4.350 0.004 0.000 0.228 231 T CA 0.000 62.166 62.100 0.110 0.000 1.349 231 T CB 0.000 68.915 68.868 0.079 0.000 0.612 231 T HN 0.000 nan 8.240 nan 0.000 0.658