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 2ztc_1_B DATA FIRST_RESID -5 DATA SEQUENCE GRGSEFMIAS VRGEVLEVAL DHVVIEAAGV GYRVNATPAT LATLRQGTEA DATA SEQUENCE RLITAMIVRE DSMTLYGFPD GETRDLFLTL LSVSGVGPRL AMAALAVHDA DATA SEQUENCE PALRQVLADG NVAALTRVPG IGKRGAERMV LELRDKVXXX XXXXXXXXXX DATA SEQUENCE HAVRSPVVEA LVGLGFAAKQ AEEATDTVLA ANHDATTSSA LRSALSLLGK 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 -5 G HA2 0.000 nan 3.960 nan 0.000 0.244 -5 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 -5 G C 0.000 174.891 174.900 -0.014 0.000 0.946 -5 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 -4 R N 1.009 121.501 120.500 -0.014 0.000 2.267 -4 R HA 0.727 5.068 4.340 0.001 0.000 0.319 -4 R C 0.676 176.968 176.300 -0.013 0.000 1.067 -4 R CA 0.125 56.216 56.100 -0.015 0.000 0.936 -4 R CB 0.272 30.562 30.300 -0.016 0.000 1.006 -4 R HN 1.047 nan 8.270 nan 0.000 0.452 -3 G N 0.013 108.804 108.800 -0.014 0.000 2.360 -3 G HA2 0.455 4.416 3.960 0.001 0.000 0.279 -3 G HA3 0.455 4.416 3.960 0.001 0.000 0.279 -3 G C 0.853 175.750 174.900 -0.006 0.000 1.189 -3 G CA 0.615 45.710 45.100 -0.009 0.000 0.941 -3 G HN 1.208 nan 8.290 nan 0.000 0.445 -2 S N 0.771 116.473 115.700 0.003 0.000 2.692 -2 S HA 0.610 5.081 4.470 0.001 0.000 0.269 -2 S C 0.954 175.567 174.600 0.021 0.000 1.080 -2 S CA 0.847 59.052 58.200 0.008 0.000 1.058 -2 S CB 0.239 63.441 63.200 0.003 0.000 0.982 -2 S HN 1.037 nan 8.310 nan 0.000 0.534 -1 E N 0.279 120.492 120.200 0.022 0.000 2.134 -1 E HA 0.721 5.072 4.350 0.001 0.000 0.278 -1 E C -0.423 176.198 176.600 0.035 0.000 0.959 -1 E CA -0.641 55.775 56.400 0.027 0.000 0.783 -1 E CB -0.024 29.687 29.700 0.019 0.000 1.095 -1 E HN 1.288 nan 8.360 nan 0.000 0.399 0 F N 0.430 120.406 119.950 0.044 0.000 2.846 0 F HA 0.818 5.345 4.527 0.001 0.000 0.388 0 F C 1.328 177.152 175.800 0.039 0.000 1.259 0 F CA -0.057 57.974 58.000 0.051 0.000 1.118 0 F CB 1.510 40.555 39.000 0.075 0.000 1.512 0 F HN 0.726 nan 8.300 nan 0.000 0.502 1 M N -0.188 119.436 119.600 0.039 0.000 2.817 1 M HA 0.429 4.910 4.480 0.001 0.000 0.228 1 M C -0.353 175.956 176.300 0.015 0.000 1.644 1 M CA 0.695 56.010 55.300 0.026 0.000 1.177 1 M CB 0.726 33.342 32.600 0.027 0.000 1.302 1 M HN 0.446 nan 8.290 nan 0.000 0.565 2 I N 2.156 122.733 120.570 0.013 0.000 2.291 2 I HA 0.196 4.367 4.170 0.001 0.000 0.292 2 I C 0.607 176.722 176.117 -0.004 0.000 1.064 2 I CA -0.283 61.005 61.300 -0.021 0.000 1.269 2 I CB 1.199 39.167 38.000 -0.055 0.000 1.418 2 I HN 0.370 nan 8.210 nan 0.000 0.485 3 A N 4.890 127.706 122.820 -0.007 0.000 2.348 3 A HA 0.322 4.643 4.320 0.001 0.000 0.224 3 A C 0.629 178.219 177.584 0.009 0.000 1.227 3 A CA 0.266 52.313 52.037 0.018 0.000 0.885 3 A CB 0.163 19.175 19.000 0.020 0.000 0.933 3 A HN 0.713 nan 8.150 nan 0.000 0.506 4 S N -1.687 113.994 115.700 -0.031 0.000 2.597 4 S HA 0.540 5.011 4.470 0.001 0.000 0.274 4 S C -1.540 172.997 174.600 -0.105 0.000 1.132 4 S CA -0.378 57.797 58.200 -0.042 0.000 0.835 4 S CB 1.021 64.209 63.200 -0.021 0.000 1.092 4 S HN 0.613 nan 8.310 nan 0.000 0.457 5 V N 1.826 121.678 119.914 -0.104 0.000 2.686 5 V HA 0.718 4.839 4.120 0.001 0.000 0.306 5 V C -0.315 175.733 176.094 -0.077 0.000 1.065 5 V CA -0.639 61.570 62.300 -0.150 0.000 0.894 5 V CB 1.850 33.546 31.823 -0.211 0.000 1.004 5 V HN 0.958 nan 8.190 nan 0.000 0.424 6 R N 1.830 122.293 120.500 -0.063 0.000 2.502 6 R HA 0.770 5.111 4.340 0.001 0.000 0.300 6 R C -0.107 176.189 176.300 -0.006 0.000 0.984 6 R CA -0.009 56.076 56.100 -0.026 0.000 0.882 6 R CB 2.172 32.460 30.300 -0.021 0.000 1.180 6 R HN 1.074 nan 8.270 nan 0.000 0.444 7 G N 1.624 110.428 108.800 0.007 0.000 2.500 7 G HA2 0.039 3.999 3.960 0.001 0.000 0.299 7 G HA3 0.039 3.999 3.960 0.001 0.000 0.299 7 G C -1.652 173.259 174.900 0.019 0.000 1.242 7 G CA -0.612 44.502 45.100 0.022 0.000 0.859 7 G HN 0.457 nan 8.290 nan 0.000 0.481 8 E N 0.106 120.319 120.200 0.023 0.000 2.227 8 E HA 0.470 4.821 4.350 0.001 0.000 0.282 8 E C -0.324 176.286 176.600 0.018 0.000 1.015 8 E CA -0.517 55.893 56.400 0.016 0.000 0.823 8 E CB 1.492 31.201 29.700 0.014 0.000 1.081 8 E HN 0.228 nan 8.360 nan 0.000 0.396 9 V N 7.064 126.984 119.914 0.011 0.000 2.446 9 V HA -0.030 4.091 4.120 0.001 0.000 0.276 9 V C 1.268 177.367 176.094 0.008 0.000 1.030 9 V CA 0.362 62.667 62.300 0.009 0.000 1.033 9 V CB 0.444 32.267 31.823 0.001 0.000 0.993 9 V HN 0.800 nan 8.190 nan 0.000 0.477 10 L N 3.000 124.231 121.223 0.013 0.000 2.408 10 L HA 0.373 4.714 4.340 0.001 0.000 0.215 10 L C 0.952 177.826 176.870 0.008 0.000 1.081 10 L CA 0.653 55.499 54.840 0.010 0.000 0.840 10 L CB 0.299 42.365 42.059 0.012 0.000 1.002 10 L HN 0.733 nan 8.230 nan 0.000 0.468 11 E N 0.221 120.427 120.200 0.011 0.000 2.347 11 E HA 0.325 4.675 4.350 0.001 0.000 0.285 11 E C -1.757 174.832 176.600 -0.017 0.000 0.925 11 E CA -0.328 56.074 56.400 0.004 0.000 0.779 11 E CB 2.612 32.331 29.700 0.031 0.000 1.233 11 E HN -0.235 nan 8.360 nan 0.000 0.414 12 V N 3.171 123.056 119.914 -0.049 0.000 2.350 12 V HA 0.699 4.820 4.120 0.001 0.000 0.285 12 V C 0.373 176.379 176.094 -0.146 0.000 1.014 12 V CA -0.224 62.025 62.300 -0.086 0.000 0.831 12 V CB 0.595 32.381 31.823 -0.062 0.000 1.000 12 V HN 0.778 nan 8.190 nan 0.000 0.433 13 A N 4.668 127.320 122.820 -0.280 0.000 2.869 13 A HA 0.772 5.093 4.320 0.001 0.000 0.244 13 A C 0.771 178.204 177.584 -0.252 0.000 1.374 13 A CA -0.550 51.283 52.037 -0.341 0.000 0.913 13 A CB 0.757 19.337 19.000 -0.701 0.000 1.589 13 A HN 0.654 nan 8.150 nan 0.000 0.485 14 L N -0.119 120.974 121.223 -0.216 0.000 2.529 14 L HA 0.108 4.449 4.340 0.001 0.000 0.223 14 L C 0.587 177.395 176.870 -0.103 0.000 1.113 14 L CA 1.333 56.100 54.840 -0.121 0.000 0.861 14 L CB -0.472 41.542 42.059 -0.074 0.000 1.012 14 L HN 0.932 nan 8.230 nan 0.000 0.461 15 D N -1.874 118.442 120.400 -0.140 0.000 2.516 15 D HA 0.053 4.694 4.640 0.001 0.000 0.241 15 D C 0.460 176.776 176.300 0.027 0.000 1.246 15 D CA -0.076 53.907 54.000 -0.027 0.000 0.808 15 D CB 0.384 41.215 40.800 0.051 0.000 1.147 15 D HN 0.433 nan 8.370 nan 0.000 0.527 16 H N -2.573 116.460 119.070 -0.061 0.000 2.887 16 H HA 0.618 5.176 4.556 0.002 0.000 0.290 16 H C -2.008 173.278 175.328 -0.071 0.000 1.429 16 H CA -0.898 55.099 56.048 -0.085 0.000 1.137 16 H CB 1.315 31.022 29.762 -0.091 0.000 1.824 16 H HN -0.059 nan 8.280 nan 0.000 0.520 17 V N 0.380 120.382 119.914 0.148 0.000 3.159 17 V HA 0.550 4.671 4.120 0.001 0.000 0.308 17 V C -1.395 174.780 176.094 0.136 0.000 1.190 17 V CA -0.636 61.711 62.300 0.080 0.000 1.037 17 V CB 2.256 34.077 31.823 -0.003 0.000 1.060 17 V HN 0.644 nan 8.190 nan 0.000 0.437 18 V N 5.819 125.786 119.914 0.088 0.000 2.357 18 V HA 0.496 4.617 4.120 0.001 0.000 0.281 18 V C -0.220 175.904 176.094 0.050 0.000 1.015 18 V CA -0.286 62.054 62.300 0.067 0.000 0.827 18 V CB 1.096 32.953 31.823 0.057 0.000 1.018 18 V HN 0.643 nan 8.190 nan 0.000 0.432 19 I N 3.495 124.104 120.570 0.064 0.000 2.342 19 I HA 0.369 4.540 4.170 0.001 0.000 0.291 19 I C 0.523 176.710 176.117 0.116 0.000 1.010 19 I CA -0.177 61.163 61.300 0.068 0.000 1.308 19 I CB 1.229 39.258 38.000 0.049 0.000 1.400 19 I HN 0.627 nan 8.210 nan 0.000 0.488 20 E N 6.374 126.624 120.200 0.083 0.000 2.014 20 E HA 0.509 4.860 4.350 0.001 0.000 0.275 20 E C -0.815 175.851 176.600 0.110 0.000 0.997 20 E CA -0.632 55.823 56.400 0.092 0.000 0.804 20 E CB 0.863 30.588 29.700 0.042 0.000 1.090 20 E HN 0.749 nan 8.360 nan 0.000 0.401 21 A N 4.080 127.020 122.820 0.201 0.000 2.274 21 A HA 0.702 5.023 4.320 0.001 0.000 0.309 21 A C 0.731 178.412 177.584 0.161 0.000 1.226 21 A CA 0.261 52.394 52.037 0.160 0.000 0.853 21 A CB 0.648 19.724 19.000 0.126 0.000 1.146 21 A HN 1.171 nan 8.150 nan 0.000 0.518 22 A N 2.397 125.270 122.820 0.088 0.000 5.277 22 A HA -0.109 4.212 4.320 0.001 0.000 0.304 22 A C 1.769 179.383 177.584 0.049 0.000 1.976 22 A CA 1.741 53.816 52.037 0.064 0.000 0.715 22 A CB -1.571 17.476 19.000 0.078 0.000 1.275 22 A HN 2.308 nan 8.150 nan 0.000 0.367 23 G N -1.523 107.298 108.800 0.035 0.000 2.921 23 G HA2 0.460 4.421 3.960 0.001 0.000 0.213 23 G HA3 0.460 4.421 3.960 0.001 0.000 0.213 23 G C 0.371 175.259 174.900 -0.020 0.000 1.143 23 G CA 1.092 46.196 45.100 0.006 0.000 0.764 23 G HN 1.316 nan 8.290 nan 0.000 0.542 24 V N 1.360 121.257 119.914 -0.027 0.000 2.530 24 V HA 0.559 4.680 4.120 0.001 0.000 0.282 24 V C 0.853 176.848 176.094 -0.164 0.000 1.048 24 V CA -0.331 61.862 62.300 -0.180 0.000 0.997 24 V CB 1.312 32.894 31.823 -0.401 0.000 0.987 24 V HN 0.147 nan 8.190 nan 0.000 0.477 25 G N 4.025 112.704 108.800 -0.201 0.000 2.475 25 G HA2 0.459 4.419 3.960 0.001 0.000 0.322 25 G HA3 0.459 4.419 3.960 0.001 0.000 0.322 25 G C -0.819 173.971 174.900 -0.184 0.000 1.044 25 G CA -0.235 44.802 45.100 -0.105 0.000 1.047 25 G HN 0.559 nan 8.290 nan 0.000 0.436 26 Y N 1.227 121.505 120.300 -0.036 0.000 2.335 26 Y HA 0.275 4.826 4.550 0.001 0.000 0.331 26 Y C 1.138 176.999 175.900 -0.065 0.000 1.094 26 Y CA -0.431 57.639 58.100 -0.051 0.000 1.253 26 Y CB 1.114 39.547 38.460 -0.045 0.000 1.203 26 Y HN 0.460 nan 8.280 nan 0.000 0.508 27 R N 3.903 124.413 120.500 0.018 0.000 2.202 27 R HA 0.519 4.860 4.340 0.001 0.000 0.334 27 R C -1.537 174.713 176.300 -0.084 0.000 1.036 27 R CA -0.584 55.480 56.100 -0.060 0.000 0.878 27 R CB 0.277 30.467 30.300 -0.183 0.000 1.067 27 R HN 0.604 nan 8.270 nan 0.000 0.457 28 V N 2.381 122.252 119.914 -0.072 0.000 2.417 28 V HA 0.471 4.592 4.120 0.001 0.000 0.291 28 V C -0.481 175.521 176.094 -0.154 0.000 1.024 28 V CA -1.285 60.924 62.300 -0.151 0.000 0.861 28 V CB 1.521 33.266 31.823 -0.129 0.000 0.985 28 V HN 0.673 nan 8.190 nan 0.000 0.436 29 N N 2.848 121.385 118.700 -0.272 0.000 2.467 29 N HA 0.802 5.543 4.740 0.001 0.000 0.262 29 N C -0.067 175.319 175.510 -0.206 0.000 1.234 29 N CA 0.327 53.271 53.050 -0.176 0.000 0.952 29 N CB 1.772 40.120 38.487 -0.232 0.000 1.158 29 N HN 1.297 nan 8.380 nan 0.000 0.463 30 A N -0.407 122.334 122.820 -0.130 0.000 2.597 30 A HA 0.485 4.805 4.320 0.001 0.000 0.292 30 A C -0.281 177.249 177.584 -0.090 0.000 1.057 30 A CA -0.886 51.032 52.037 -0.197 0.000 0.674 30 A CB 0.367 19.248 19.000 -0.197 0.000 1.278 30 A HN 0.616 nan 8.150 nan 0.000 0.416 31 T N -0.337 114.175 114.554 -0.070 0.000 2.898 31 T HA 0.479 4.830 4.350 0.001 0.000 0.301 31 T C -1.795 172.893 174.700 -0.020 0.000 1.049 31 T CA -0.936 61.159 62.100 -0.008 0.000 1.095 31 T CB 0.773 69.665 68.868 0.040 0.000 0.976 31 T HN 0.235 nan 8.240 nan 0.000 0.539 32 P HA -0.100 nan 4.420 nan 0.000 0.216 32 P C 1.770 179.062 177.300 -0.013 0.000 1.153 32 P CA 1.678 64.765 63.100 -0.022 0.000 0.858 32 P CB -0.333 31.357 31.700 -0.017 0.000 0.789 33 A N -0.756 122.066 122.820 0.003 0.000 1.884 33 A HA -0.276 4.044 4.320 0.001 0.000 0.219 33 A C 2.269 179.860 177.584 0.012 0.000 1.197 33 A CA 2.977 55.023 52.037 0.014 0.000 0.637 33 A CB -1.971 17.049 19.000 0.033 0.000 0.827 33 A HN 0.198 nan 8.150 nan 0.000 0.450 34 T N 0.487 115.046 114.554 0.009 0.000 2.668 34 T HA -0.090 4.261 4.350 0.001 0.000 0.262 34 T C 1.823 176.509 174.700 -0.022 0.000 1.045 34 T CA 1.543 63.641 62.100 -0.003 0.000 1.152 34 T CB -0.535 68.315 68.868 -0.030 0.000 0.864 34 T HN 0.368 nan 8.240 nan 0.000 0.419 35 L N 1.189 122.388 121.223 -0.039 0.000 2.189 35 L HA -0.170 4.171 4.340 0.001 0.000 0.214 35 L C 2.984 179.834 176.870 -0.033 0.000 1.097 35 L CA 1.092 55.904 54.840 -0.047 0.000 0.764 35 L CB -0.841 41.179 42.059 -0.064 0.000 0.900 35 L HN 0.246 nan 8.230 nan 0.000 0.436 36 A N 0.081 122.888 122.820 -0.022 0.000 1.917 36 A HA -0.294 4.027 4.320 0.001 0.000 0.219 36 A C 2.491 180.067 177.584 -0.012 0.000 1.182 36 A CA 2.545 54.572 52.037 -0.016 0.000 0.633 36 A CB -1.059 17.936 19.000 -0.007 0.000 0.819 36 A HN 0.498 nan 8.150 nan 0.000 0.448 37 T N -1.684 112.865 114.554 -0.008 0.000 3.072 37 T HA 0.178 4.529 4.350 0.001 0.000 0.266 37 T C 0.604 175.299 174.700 -0.008 0.000 1.127 37 T CA 0.188 62.285 62.100 -0.004 0.000 1.107 37 T CB -0.615 68.254 68.868 0.002 0.000 0.910 37 T HN 0.258 nan 8.240 nan 0.000 0.513 38 L N 1.447 122.661 121.223 -0.015 0.000 2.395 38 L HA 0.640 4.981 4.340 0.001 0.000 0.269 38 L C 0.230 177.090 176.870 -0.016 0.000 1.133 38 L CA -0.976 53.854 54.840 -0.016 0.000 0.812 38 L CB 0.911 42.956 42.059 -0.024 0.000 1.125 38 L HN 0.080 nan 8.230 nan 0.000 0.452 39 R N 2.243 122.735 120.500 -0.013 0.000 2.518 39 R HA 0.177 4.518 4.340 0.001 0.000 0.296 39 R C -0.833 175.461 176.300 -0.009 0.000 1.080 39 R CA -0.578 55.515 56.100 -0.011 0.000 0.922 39 R CB 1.134 31.430 30.300 -0.008 0.000 1.184 39 R HN 0.604 nan 8.270 nan 0.000 0.445 40 Q N 2.711 122.504 119.800 -0.011 0.000 2.286 40 Q HA 0.298 4.639 4.340 0.001 0.000 0.290 40 Q C 0.493 176.490 176.000 -0.005 0.000 1.049 40 Q CA 1.843 57.641 55.803 -0.008 0.000 0.923 40 Q CB 0.372 29.104 28.738 -0.011 0.000 1.183 40 Q HN 0.933 nan 8.270 nan 0.000 0.383 41 G N 2.675 111.473 108.800 -0.002 0.000 2.213 41 G HA2 -0.213 3.748 3.960 0.001 0.000 0.236 41 G HA3 -0.213 3.748 3.960 0.001 0.000 0.236 41 G C 0.072 174.973 174.900 0.001 0.000 0.991 41 G CA 0.108 45.208 45.100 -0.001 0.000 0.629 41 G HN 0.678 nan 8.290 nan 0.000 0.517 42 T N 1.431 115.985 114.554 -0.000 0.000 2.907 42 T HA 0.524 4.875 4.350 0.001 0.000 0.284 42 T C -0.084 174.617 174.700 0.002 0.000 1.004 42 T CA -0.330 61.770 62.100 0.001 0.000 1.063 42 T CB 2.071 70.939 68.868 -0.001 0.000 0.992 42 T HN 0.302 nan 8.240 nan 0.000 0.483 43 E N 1.294 121.496 120.200 0.003 0.000 2.338 43 E HA 0.511 4.862 4.350 0.001 0.000 0.272 43 E C -0.985 175.616 176.600 0.002 0.000 1.029 43 E CA -0.389 56.014 56.400 0.004 0.000 0.872 43 E CB 0.994 30.697 29.700 0.005 0.000 1.015 43 E HN 0.751 nan 8.360 nan 0.000 0.417 44 A N 4.586 127.407 122.820 0.002 0.000 2.587 44 A HA 0.665 4.986 4.320 0.001 0.000 0.293 44 A C -0.992 176.590 177.584 -0.004 0.000 1.087 44 A CA -0.764 51.273 52.037 -0.001 0.000 0.692 44 A CB 1.504 20.502 19.000 -0.003 0.000 1.291 44 A HN 0.643 nan 8.150 nan 0.000 0.407 45 R N 0.553 121.051 120.500 -0.004 0.000 2.628 45 R HA 0.751 5.092 4.340 0.001 0.000 0.288 45 R C -2.261 174.036 176.300 -0.005 0.000 0.980 45 R CA -0.551 55.544 56.100 -0.008 0.000 0.891 45 R CB 1.303 31.599 30.300 -0.005 0.000 1.188 45 R HN 0.578 nan 8.270 nan 0.000 0.450 46 L N 4.781 125.996 121.223 -0.013 0.000 2.385 46 L HA 0.457 4.798 4.340 0.001 0.000 0.273 46 L C -0.982 175.896 176.870 0.014 0.000 0.990 46 L CA -0.688 54.149 54.840 -0.005 0.000 0.821 46 L CB 1.910 43.944 42.059 -0.042 0.000 1.279 46 L HN 0.615 nan 8.230 nan 0.000 0.412 47 I N 2.793 123.402 120.570 0.066 0.000 2.452 47 I HA 0.302 4.472 4.170 0.001 0.000 0.287 47 I C 0.705 176.925 176.117 0.173 0.000 1.079 47 I CA 0.242 61.601 61.300 0.099 0.000 1.387 47 I CB 0.887 38.952 38.000 0.109 0.000 1.404 47 I HN 0.682 nan 8.210 nan 0.000 0.522 48 T N 3.395 118.020 114.554 0.119 0.000 2.932 48 T HA 0.936 5.287 4.350 0.001 0.000 0.289 48 T C -0.489 174.322 174.700 0.186 0.000 1.039 48 T CA -0.900 61.277 62.100 0.129 0.000 1.024 48 T CB 1.886 70.765 68.868 0.020 0.000 1.090 48 T HN 0.653 nan 8.240 nan 0.000 0.496 49 A N 2.696 125.668 122.820 0.253 0.000 2.355 49 A HA 0.752 5.073 4.320 0.001 0.000 0.317 49 A C -0.468 177.277 177.584 0.267 0.000 1.094 49 A CA -1.036 51.164 52.037 0.272 0.000 0.764 49 A CB 1.397 20.639 19.000 0.403 0.000 1.230 49 A HN 1.076 nan 8.150 nan 0.000 0.448 50 M N 3.225 122.949 119.600 0.207 0.000 2.268 50 M HA 0.688 5.168 4.480 0.001 0.000 0.344 50 M C -1.824 174.598 176.300 0.203 0.000 1.106 50 M CA -0.409 54.996 55.300 0.175 0.000 1.010 50 M CB 0.690 33.352 32.600 0.102 0.000 1.649 50 M HN 0.582 nan 8.290 nan 0.000 0.443 51 I N 6.402 127.111 120.570 0.231 0.000 2.410 51 I HA 0.401 4.571 4.170 0.001 0.000 0.286 51 I C -0.760 175.442 176.117 0.142 0.000 1.009 51 I CA -1.039 60.386 61.300 0.208 0.000 1.111 51 I CB 1.792 39.971 38.000 0.297 0.000 1.262 51 I HN 0.545 nan 8.210 nan 0.000 0.443 52 V N 4.213 124.187 119.914 0.101 0.000 2.459 52 V HA 0.736 4.856 4.120 0.001 0.000 0.295 52 V C -0.322 175.810 176.094 0.062 0.000 1.029 52 V CA -0.520 61.823 62.300 0.073 0.000 0.874 52 V CB 1.740 33.597 31.823 0.057 0.000 0.985 52 V HN 0.658 nan 8.190 nan 0.000 0.438 53 R N 2.127 122.659 120.500 0.054 0.000 2.905 53 R HA 0.461 4.801 4.340 0.001 0.000 0.260 53 R C 0.987 177.307 176.300 0.033 0.000 1.086 53 R CA -0.466 55.660 56.100 0.044 0.000 0.978 53 R CB 1.390 31.720 30.300 0.050 0.000 1.215 53 R HN 0.966 nan 8.270 nan 0.000 0.480 54 E N 0.450 120.666 120.200 0.026 0.000 2.097 54 E HA -0.208 4.143 4.350 0.001 0.000 0.196 54 E C -0.273 176.338 176.600 0.019 0.000 1.000 54 E CA 1.750 58.162 56.400 0.020 0.000 0.804 54 E CB 0.200 29.910 29.700 0.016 0.000 0.740 54 E HN 0.347 nan 8.360 nan 0.000 0.454 55 D N -0.141 120.271 120.400 0.020 0.000 2.462 55 D HA 0.104 4.745 4.640 0.001 0.000 0.221 55 D C -0.676 175.635 176.300 0.018 0.000 1.173 55 D CA 0.205 54.215 54.000 0.016 0.000 0.831 55 D CB 0.970 41.779 40.800 0.014 0.000 1.001 55 D HN 0.068 nan 8.370 nan 0.000 0.499 56 S N -0.481 115.235 115.700 0.026 0.000 2.541 56 S HA 0.698 5.169 4.470 0.001 0.000 0.271 56 S C -0.681 173.940 174.600 0.035 0.000 1.133 56 S CA -0.901 57.317 58.200 0.030 0.000 0.876 56 S CB 2.611 65.838 63.200 0.046 0.000 1.105 56 S HN -0.005 nan 8.310 nan 0.000 0.470 57 M N 2.687 122.303 119.600 0.027 0.000 2.134 57 M HA 0.366 4.847 4.480 0.001 0.000 0.249 57 M C -1.661 174.648 176.300 0.016 0.000 0.955 57 M CA 0.115 55.435 55.300 0.034 0.000 1.037 57 M CB 1.418 34.035 32.600 0.028 0.000 2.110 57 M HN 0.917 nan 8.290 nan 0.000 0.449 58 T N 3.875 118.446 114.554 0.028 0.000 2.885 58 T HA 0.657 5.008 4.350 0.001 0.000 0.285 58 T C -0.646 173.996 174.700 -0.097 0.000 1.019 58 T CA -0.709 61.349 62.100 -0.069 0.000 1.010 58 T CB 1.915 70.717 68.868 -0.110 0.000 1.022 58 T HN 0.497 nan 8.240 nan 0.000 0.466 59 L N 2.413 123.485 121.223 -0.252 0.000 2.329 59 L HA 0.551 4.892 4.340 0.001 0.000 0.279 59 L C -1.281 175.266 176.870 -0.540 0.000 1.014 59 L CA -1.007 53.703 54.840 -0.217 0.000 0.814 59 L CB 1.156 43.145 42.059 -0.116 0.000 1.257 59 L HN 0.681 nan 8.230 nan 0.000 0.424 60 Y N 0.745 120.954 120.300 -0.150 0.000 2.341 60 Y HA 0.613 5.163 4.550 0.001 0.000 0.338 60 Y C 0.667 176.248 175.900 -0.533 0.000 0.965 60 Y CA -0.668 57.186 58.100 -0.411 0.000 1.108 60 Y CB 2.127 40.218 38.460 -0.614 0.000 1.180 60 Y HN 0.557 nan 8.280 nan 0.000 0.458 61 G N 2.112 110.528 108.800 -0.641 0.000 2.441 61 G HA2 0.770 4.731 3.960 0.001 0.000 0.334 61 G HA3 0.770 4.731 3.960 0.001 0.000 0.334 61 G C -1.674 172.589 174.900 -1.061 0.000 1.161 61 G CA -0.577 44.184 45.100 -0.567 0.000 0.935 61 G HN 0.409 nan 8.290 nan 0.000 0.488 62 F N -0.681 119.243 119.950 -0.044 0.000 2.693 62 F HA 0.419 4.947 4.527 0.001 0.000 0.309 62 F C -1.710 174.082 175.800 -0.012 0.000 1.129 62 F CA -1.555 56.429 58.000 -0.027 0.000 0.948 62 F CB 2.362 41.348 39.000 -0.023 0.000 1.315 62 F HN 0.297 nan 8.300 nan 0.000 0.447 63 P HA -0.038 nan 4.420 nan 0.000 0.217 63 P C -0.546 176.808 177.300 0.091 0.000 1.151 63 P CA 1.595 64.755 63.100 0.100 0.000 0.828 63 P CB 0.251 32.002 31.700 0.084 0.000 0.788 64 D N -3.562 116.903 120.400 0.108 0.000 2.664 64 D HA 0.337 4.978 4.640 0.001 0.000 0.292 64 D C 1.258 177.590 176.300 0.053 0.000 1.214 64 D CA -0.706 53.334 54.000 0.067 0.000 0.932 64 D CB -0.236 40.590 40.800 0.043 0.000 1.420 64 D HN -0.151 nan 8.370 nan 0.000 0.471 65 G N -0.616 108.201 108.800 0.028 0.000 2.408 65 G HA2 -0.205 3.756 3.960 0.001 0.000 0.217 65 G HA3 -0.205 3.756 3.960 0.001 0.000 0.217 65 G C 0.969 175.855 174.900 -0.023 0.000 1.150 65 G CA 0.741 45.846 45.100 0.009 0.000 0.776 65 G HN 0.551 nan 8.290 nan 0.000 0.542 66 E N 1.045 121.234 120.200 -0.017 0.000 2.077 66 E HA -0.115 4.236 4.350 0.001 0.000 0.193 66 E C 2.472 179.032 176.600 -0.067 0.000 0.989 66 E CA 1.568 57.950 56.400 -0.030 0.000 0.800 66 E CB -1.330 28.362 29.700 -0.013 0.000 0.746 66 E HN 0.354 nan 8.360 nan 0.000 0.452 67 T N 1.949 116.459 114.554 -0.073 0.000 2.668 67 T HA -0.126 4.225 4.350 0.001 0.000 0.262 67 T C 1.848 176.284 174.700 -0.439 0.000 1.045 67 T CA 1.180 63.191 62.100 -0.148 0.000 1.152 67 T CB -0.171 68.681 68.868 -0.026 0.000 0.864 67 T HN 0.061 nan 8.240 nan 0.000 0.419 68 R N 1.327 121.508 120.500 -0.530 0.000 2.134 68 R HA -0.199 4.142 4.340 0.001 0.000 0.248 68 R C 1.764 177.870 176.300 -0.324 0.000 1.143 68 R CA 2.136 57.801 56.100 -0.724 0.000 0.957 68 R CB -0.868 29.346 30.300 -0.144 0.000 0.867 68 R HN 0.364 nan 8.270 nan 0.000 0.441 69 D N 0.609 120.912 120.400 -0.162 0.000 2.123 69 D HA -0.174 4.467 4.640 0.001 0.000 0.196 69 D C 1.859 178.103 176.300 -0.093 0.000 0.992 69 D CA 0.856 54.806 54.000 -0.083 0.000 0.833 69 D CB -0.359 40.410 40.800 -0.053 0.000 0.954 69 D HN 0.172 nan 8.370 nan 0.000 0.455 70 L N 0.176 121.327 121.223 -0.120 0.000 2.012 70 L HA -0.129 4.212 4.340 0.001 0.000 0.210 70 L C 2.061 178.875 176.870 -0.094 0.000 1.073 70 L CA 1.453 56.237 54.840 -0.094 0.000 0.748 70 L CB -1.075 40.938 42.059 -0.076 0.000 0.891 70 L HN -0.030 nan 8.230 nan 0.000 0.431 71 F N -0.253 119.505 119.950 -0.321 0.000 2.032 71 F HA -0.336 4.192 4.527 0.001 0.000 0.297 71 F C 2.199 177.908 175.800 -0.152 0.000 1.125 71 F CA 2.105 59.947 58.000 -0.263 0.000 1.202 71 F CB -0.606 38.112 39.000 -0.470 0.000 0.958 71 F HN 0.082 nan 8.300 nan 0.000 0.491 72 L N 0.321 121.468 121.223 -0.126 0.000 2.013 72 L HA -0.279 4.061 4.340 0.001 0.000 0.212 72 L C 2.476 179.224 176.870 -0.203 0.000 1.073 72 L CA 2.510 57.248 54.840 -0.169 0.000 0.753 72 L CB -2.195 39.846 42.059 -0.031 0.000 0.890 72 L HN 0.275 nan 8.230 nan 0.000 0.432 73 T N 0.456 114.924 114.554 -0.143 0.000 2.624 73 T HA -0.249 4.102 4.350 0.001 0.000 0.268 73 T C 2.138 176.747 174.700 -0.150 0.000 1.041 73 T CA 1.601 63.630 62.100 -0.119 0.000 1.159 73 T CB -0.505 68.311 68.868 -0.086 0.000 0.863 73 T HN 0.214 nan 8.240 nan 0.000 0.434 74 L N 0.478 121.588 121.223 -0.187 0.000 2.051 74 L HA -0.141 4.200 4.340 0.001 0.000 0.214 74 L C 2.502 179.234 176.870 -0.230 0.000 1.076 74 L CA 1.275 55.999 54.840 -0.193 0.000 0.758 74 L CB -0.756 41.174 42.059 -0.215 0.000 0.890 74 L HN 0.270 nan 8.230 nan 0.000 0.433 75 L N -0.451 120.570 121.223 -0.337 0.000 2.265 75 L HA -0.177 4.164 4.340 0.001 0.000 0.215 75 L C 2.808 179.576 176.870 -0.170 0.000 1.117 75 L CA 1.209 55.870 54.840 -0.299 0.000 0.782 75 L CB -0.622 41.212 42.059 -0.375 0.000 0.914 75 L HN 0.467 nan 8.230 nan 0.000 0.441 76 S N -0.572 115.044 115.700 -0.140 0.000 2.368 76 S HA -0.069 4.402 4.470 0.001 0.000 0.224 76 S C 1.029 175.585 174.600 -0.073 0.000 1.029 76 S CA -0.019 58.126 58.200 -0.091 0.000 0.988 76 S CB -0.854 62.300 63.200 -0.075 0.000 0.838 76 S HN 0.100 nan 8.310 nan 0.000 0.462 77 V N 3.142 123.010 119.914 -0.076 0.000 2.506 77 V HA 0.126 4.246 4.120 0.001 0.000 0.296 77 V C 0.836 176.897 176.094 -0.055 0.000 1.004 77 V CA -0.005 62.260 62.300 -0.059 0.000 1.150 77 V CB -0.254 31.535 31.823 -0.057 0.000 0.911 77 V HN 0.512 nan 8.190 nan 0.000 0.476 78 S N 3.924 119.600 115.700 -0.041 0.000 2.562 78 S HA 0.461 4.931 4.470 0.001 0.000 0.281 78 S C 1.352 175.934 174.600 -0.031 0.000 1.333 78 S CA 0.623 58.802 58.200 -0.034 0.000 1.052 78 S CB 0.570 63.755 63.200 -0.025 0.000 0.884 78 S HN 1.763 nan 8.310 nan 0.000 0.506 79 G N 2.374 111.158 108.800 -0.028 0.000 2.234 79 G HA2 -0.216 3.745 3.960 0.001 0.000 0.235 79 G HA3 -0.216 3.745 3.960 0.001 0.000 0.235 79 G C 0.002 174.886 174.900 -0.027 0.000 0.997 79 G CA 0.082 45.169 45.100 -0.021 0.000 0.623 79 G HN 0.956 nan 8.290 nan 0.000 0.514 80 V N 2.129 122.017 119.914 -0.043 0.000 2.318 80 V HA 0.681 4.802 4.120 0.001 0.000 0.271 80 V C 0.999 177.045 176.094 -0.081 0.000 1.030 80 V CA 0.137 62.402 62.300 -0.058 0.000 0.844 80 V CB 0.924 32.701 31.823 -0.077 0.000 1.015 80 V HN 0.743 nan 8.190 nan 0.000 0.460 81 G N 5.309 114.074 108.800 -0.059 0.000 2.461 81 G HA2 0.526 4.487 3.960 0.001 0.000 0.329 81 G HA3 0.526 4.487 3.960 0.001 0.000 0.329 81 G C -1.700 173.153 174.900 -0.079 0.000 1.170 81 G CA -1.373 43.690 45.100 -0.060 0.000 0.935 81 G HN 0.485 nan 8.290 nan 0.000 0.492 82 P HA -0.243 nan 4.420 nan 0.000 0.222 82 P C 1.937 179.264 177.300 0.045 0.000 1.159 82 P CA 1.372 64.418 63.100 -0.091 0.000 0.920 82 P CB 0.114 31.780 31.700 -0.056 0.000 0.793 83 R N -1.259 119.300 120.500 0.098 0.000 2.080 83 R HA -0.167 4.174 4.340 0.001 0.000 0.236 83 R C 2.389 178.750 176.300 0.103 0.000 1.137 83 R CA 1.379 57.560 56.100 0.135 0.000 0.943 83 R CB -1.329 29.041 30.300 0.117 0.000 0.846 83 R HN 0.145 nan 8.270 nan 0.000 0.431 84 L N 0.838 122.094 121.223 0.056 0.000 1.971 84 L HA -0.196 4.144 4.340 0.001 0.000 0.215 84 L C 2.309 179.212 176.870 0.056 0.000 1.072 84 L CA 2.278 57.142 54.840 0.041 0.000 0.758 84 L CB -0.853 41.210 42.059 0.008 0.000 0.889 84 L HN 0.184 nan 8.230 nan 0.000 0.433 85 A N -0.824 122.012 122.820 0.026 0.000 1.917 85 A HA -0.267 4.054 4.320 0.001 0.000 0.219 85 A C 2.252 179.975 177.584 0.231 0.000 1.182 85 A CA 2.390 54.454 52.037 0.044 0.000 0.633 85 A CB -0.616 18.261 19.000 -0.206 0.000 0.819 85 A HN 0.556 nan 8.150 nan 0.000 0.448 86 M N -0.665 119.119 119.600 0.307 0.000 2.117 86 M HA -0.114 4.366 4.480 0.001 0.000 0.262 86 M C 2.560 178.965 176.300 0.175 0.000 1.065 86 M CA 1.545 57.017 55.300 0.287 0.000 1.114 86 M CB -1.543 31.210 32.600 0.255 0.000 1.361 86 M HN 0.506 nan 8.290 nan 0.000 0.408 87 A N 0.417 123.314 122.820 0.129 0.000 1.883 87 A HA -0.094 4.227 4.320 0.001 0.000 0.217 87 A C 2.446 180.073 177.584 0.071 0.000 1.186 87 A CA 2.475 54.561 52.037 0.081 0.000 0.624 87 A CB -1.045 17.992 19.000 0.062 0.000 0.822 87 A HN 0.485 nan 8.150 nan 0.000 0.444 88 A N -0.318 122.557 122.820 0.093 0.000 1.883 88 A HA -0.087 4.234 4.320 0.001 0.000 0.217 88 A C 2.154 179.814 177.584 0.126 0.000 1.186 88 A CA 1.621 53.724 52.037 0.109 0.000 0.624 88 A CB -0.690 18.381 19.000 0.118 0.000 0.822 88 A HN 0.492 nan 8.150 nan 0.000 0.444 89 L N -0.924 120.394 121.223 0.158 0.000 2.275 89 L HA -0.145 4.196 4.340 0.001 0.000 0.215 89 L C 2.959 179.901 176.870 0.119 0.000 1.119 89 L CA 0.744 55.688 54.840 0.173 0.000 0.790 89 L CB -0.473 41.739 42.059 0.254 0.000 0.919 89 L HN 0.461 nan 8.230 nan 0.000 0.443 90 A N -0.367 122.504 122.820 0.085 0.000 1.929 90 A HA -0.081 4.240 4.320 0.001 0.000 0.216 90 A C 2.281 179.858 177.584 -0.011 0.000 1.176 90 A CA 1.351 53.414 52.037 0.042 0.000 0.628 90 A CB -0.468 18.554 19.000 0.037 0.000 0.816 90 A HN 0.181 nan 8.150 nan 0.000 0.444 91 V N -0.160 119.714 119.914 -0.066 0.000 2.346 91 V HA -0.024 4.097 4.120 0.001 0.000 0.244 91 V C 0.651 176.559 176.094 -0.310 0.000 1.037 91 V CA 0.988 63.148 62.300 -0.234 0.000 1.029 91 V CB -0.669 30.929 31.823 -0.374 0.000 0.663 91 V HN 0.588 nan 8.190 nan 0.000 0.454 92 H N 0.781 119.877 119.070 0.044 0.000 2.708 92 H HA 0.393 4.949 4.556 0.001 0.000 0.320 92 H C -0.846 174.512 175.328 0.050 0.000 0.991 92 H CA -1.363 54.709 56.048 0.040 0.000 1.243 92 H CB 0.818 30.600 29.762 0.033 0.000 1.446 92 H HN 0.312 nan 8.280 nan 0.000 0.502 93 D N 1.327 121.818 120.400 0.151 0.000 2.370 93 D HA -0.000 4.641 4.640 0.001 0.000 0.235 93 D C 1.467 177.832 176.300 0.107 0.000 1.228 93 D CA 0.187 54.256 54.000 0.114 0.000 0.884 93 D CB 0.896 41.747 40.800 0.084 0.000 1.201 93 D HN 0.602 nan 8.370 nan 0.000 0.456 94 A N 2.138 125.011 122.820 0.089 0.000 1.869 94 A HA -0.165 4.156 4.320 0.001 0.000 0.218 94 A C -0.420 177.188 177.584 0.040 0.000 1.203 94 A CA 1.697 53.770 52.037 0.060 0.000 0.638 94 A CB -1.681 17.345 19.000 0.043 0.000 0.831 94 A HN 0.500 nan 8.150 nan 0.000 0.450 95 P HA -0.208 nan 4.420 nan 0.000 0.214 95 P C 1.838 179.148 177.300 0.018 0.000 1.169 95 P CA 2.304 65.418 63.100 0.023 0.000 0.908 95 P CB -0.248 31.468 31.700 0.026 0.000 0.791 96 A N -0.569 122.271 122.820 0.034 0.000 1.851 96 A HA -0.214 4.107 4.320 0.001 0.000 0.216 96 A C 2.187 179.753 177.584 -0.030 0.000 1.195 96 A CA 1.921 53.969 52.037 0.019 0.000 0.622 96 A CB -1.801 17.247 19.000 0.080 0.000 0.831 96 A HN 0.180 nan 8.150 nan 0.000 0.444 97 L N -0.135 121.095 121.223 0.013 0.000 2.079 97 L HA -0.154 4.187 4.340 0.001 0.000 0.210 97 L C 2.389 179.236 176.870 -0.038 0.000 1.081 97 L CA 1.899 56.728 54.840 -0.019 0.000 0.752 97 L CB -0.773 41.329 42.059 0.071 0.000 0.896 97 L HN 0.376 nan 8.230 nan 0.000 0.433 98 R N -0.938 119.552 120.500 -0.018 0.000 2.070 98 R HA -0.221 4.120 4.340 0.001 0.000 0.232 98 R C 2.376 178.655 176.300 -0.034 0.000 1.138 98 R CA 2.157 58.244 56.100 -0.023 0.000 0.936 98 R CB -0.720 29.573 30.300 -0.013 0.000 0.839 98 R HN 0.623 nan 8.270 nan 0.000 0.429 99 Q N 0.595 120.374 119.800 -0.035 0.000 2.096 99 Q HA -0.123 4.218 4.340 0.001 0.000 0.204 99 Q C 2.241 178.205 176.000 -0.060 0.000 0.982 99 Q CA 2.115 57.894 55.803 -0.040 0.000 0.850 99 Q CB -1.176 27.543 28.738 -0.032 0.000 0.901 99 Q HN 0.282 nan 8.270 nan 0.000 0.422 100 V N 0.763 120.618 119.914 -0.097 0.000 2.317 100 V HA -0.326 3.795 4.120 0.001 0.000 0.251 100 V C 2.517 178.560 176.094 -0.085 0.000 1.065 100 V CA 2.129 64.350 62.300 -0.131 0.000 1.049 100 V CB -0.641 31.030 31.823 -0.253 0.000 0.651 100 V HN 0.635 nan 8.190 nan 0.000 0.450 101 L N -0.252 120.931 121.223 -0.066 0.000 2.068 101 L HA 0.011 4.352 4.340 0.001 0.000 0.204 101 L C 2.727 179.575 176.870 -0.036 0.000 1.076 101 L CA 1.375 56.188 54.840 -0.046 0.000 0.753 101 L CB -0.851 41.185 42.059 -0.039 0.000 0.910 101 L HN 0.286 nan 8.230 nan 0.000 0.439 102 A N -0.038 122.761 122.820 -0.034 0.000 1.933 102 A HA -0.218 4.103 4.320 0.001 0.000 0.218 102 A C 1.898 179.467 177.584 -0.025 0.000 1.175 102 A CA 1.921 53.942 52.037 -0.026 0.000 0.628 102 A CB -0.531 18.455 19.000 -0.023 0.000 0.814 102 A HN 0.365 nan 8.150 nan 0.000 0.444 103 D N -1.145 119.237 120.400 -0.030 0.000 2.219 103 D HA 0.088 4.728 4.640 0.001 0.000 0.205 103 D C 1.541 177.826 176.300 -0.025 0.000 0.970 103 D CA 1.502 55.486 54.000 -0.027 0.000 0.851 103 D CB -0.297 40.484 40.800 -0.032 0.000 0.943 103 D HN 0.685 nan 8.370 nan 0.000 0.488 104 G N 1.106 109.889 108.800 -0.029 0.000 2.141 104 G HA2 -0.295 3.666 3.960 0.001 0.000 0.242 104 G HA3 -0.295 3.666 3.960 0.001 0.000 0.242 104 G C 0.281 175.165 174.900 -0.028 0.000 0.982 104 G CA 0.067 45.151 45.100 -0.026 0.000 0.662 104 G HN 0.333 nan 8.290 nan 0.000 0.527 105 N N 0.890 119.567 118.700 -0.037 0.000 2.394 105 N HA 0.268 5.009 4.740 0.001 0.000 0.288 105 N C 1.524 177.013 175.510 -0.036 0.000 1.272 105 N CA 0.772 53.799 53.050 -0.038 0.000 1.004 105 N CB 0.770 39.224 38.487 -0.054 0.000 1.393 105 N HN 0.132 nan 8.380 nan 0.000 0.488 106 V N 3.577 123.480 119.914 -0.020 0.000 2.488 106 V HA -0.144 3.977 4.120 0.001 0.000 0.246 106 V C 2.251 178.346 176.094 0.001 0.000 1.046 106 V CA 1.842 64.136 62.300 -0.010 0.000 1.053 106 V CB -0.861 30.959 31.823 -0.005 0.000 0.679 106 V HN 0.735 nan 8.190 nan 0.000 0.458 107 A N 0.335 123.156 122.820 0.003 0.000 1.917 107 A HA -0.213 4.108 4.320 0.001 0.000 0.219 107 A C 2.438 180.042 177.584 0.032 0.000 1.182 107 A CA 2.283 54.329 52.037 0.015 0.000 0.633 107 A CB -0.838 18.170 19.000 0.013 0.000 0.819 107 A HN 0.579 nan 8.150 nan 0.000 0.448 108 A N -0.356 122.476 122.820 0.019 0.000 1.908 108 A HA -0.083 4.238 4.320 0.001 0.000 0.218 108 A C 2.174 179.835 177.584 0.128 0.000 1.181 108 A CA 1.604 53.669 52.037 0.048 0.000 0.627 108 A CB -0.583 18.359 19.000 -0.097 0.000 0.818 108 A HN 0.501 nan 8.150 nan 0.000 0.445 109 L N -1.035 120.220 121.223 0.052 0.000 2.109 109 L HA -0.117 4.224 4.340 0.001 0.000 0.207 109 L C 2.617 179.535 176.870 0.080 0.000 1.086 109 L CA 1.644 56.530 54.840 0.076 0.000 0.760 109 L CB -0.876 41.198 42.059 0.025 0.000 0.910 109 L HN 0.315 nan 8.230 nan 0.000 0.437 110 T N -0.647 113.940 114.554 0.055 0.000 2.962 110 T HA -0.107 4.244 4.350 0.001 0.000 0.270 110 T C 1.822 176.552 174.700 0.049 0.000 1.088 110 T CA 0.744 62.869 62.100 0.042 0.000 1.127 110 T CB -0.186 68.699 68.868 0.029 0.000 0.883 110 T HN 0.290 nan 8.240 nan 0.000 0.493 111 R N 0.750 121.293 120.500 0.072 0.000 2.341 111 R HA 0.030 4.371 4.340 0.001 0.000 0.213 111 R C 0.102 176.427 176.300 0.041 0.000 1.082 111 R CA 0.368 56.505 56.100 0.063 0.000 1.017 111 R CB -0.251 30.104 30.300 0.092 0.000 0.860 111 R HN 0.236 nan 8.270 nan 0.000 0.473 112 V N 3.039 122.987 119.914 0.055 0.000 2.350 112 V HA 0.198 4.318 4.120 0.001 0.000 0.276 112 V C -2.156 173.955 176.094 0.029 0.000 1.028 112 V CA -2.340 59.981 62.300 0.035 0.000 0.860 112 V CB 1.562 33.423 31.823 0.064 0.000 0.990 112 V HN -0.056 nan 8.190 nan 0.000 0.453 113 P HA 0.211 nan 4.420 nan 0.000 0.261 113 P C 0.992 178.305 177.300 0.022 0.000 1.183 113 P CA 1.374 64.485 63.100 0.019 0.000 0.761 113 P CB 0.573 32.282 31.700 0.016 0.000 0.785 114 G N 3.000 111.812 108.800 0.019 0.000 2.254 114 G HA2 -0.213 3.748 3.960 0.001 0.000 0.225 114 G HA3 -0.213 3.748 3.960 0.001 0.000 0.225 114 G C 0.109 175.019 174.900 0.016 0.000 1.003 114 G CA -0.450 44.660 45.100 0.018 0.000 0.622 114 G HN 0.499 nan 8.290 nan 0.000 0.507 115 I N 2.855 123.437 120.570 0.019 0.000 2.291 115 I HA 0.499 4.669 4.170 0.001 0.000 0.292 115 I C 1.298 177.425 176.117 0.016 0.000 1.064 115 I CA -0.098 61.213 61.300 0.018 0.000 1.269 115 I CB 1.021 39.037 38.000 0.026 0.000 1.418 115 I HN 0.199 nan 8.210 nan 0.000 0.485 116 G N 3.643 112.449 108.800 0.011 0.000 2.562 116 G HA2 0.374 4.334 3.960 0.001 0.000 0.275 116 G HA3 0.374 4.334 3.960 0.001 0.000 0.275 116 G C 0.923 175.828 174.900 0.008 0.000 1.196 116 G CA 0.124 45.229 45.100 0.009 0.000 0.908 116 G HN 0.660 nan 8.290 nan 0.000 0.524 117 K N -0.137 120.268 120.400 0.007 0.000 2.020 117 K HA -0.141 4.179 4.320 0.001 0.000 0.212 117 K C 2.855 179.457 176.600 0.003 0.000 1.050 117 K CA 2.729 59.020 56.287 0.006 0.000 0.929 117 K CB -1.514 30.989 32.500 0.005 0.000 0.714 117 K HN 0.912 nan 8.250 nan 0.000 0.443 118 R N 0.282 120.783 120.500 0.002 0.000 2.096 118 R HA -0.027 4.314 4.340 0.001 0.000 0.240 118 R C 3.000 179.298 176.300 -0.002 0.000 1.139 118 R CA 2.388 58.488 56.100 -0.001 0.000 0.952 118 R CB -2.043 28.257 30.300 -0.001 0.000 0.854 118 R HN 0.826 nan 8.270 nan 0.000 0.436 119 G N 0.234 109.034 108.800 -0.001 0.000 2.476 119 G HA2 -0.080 3.881 3.960 0.001 0.000 0.218 119 G HA3 -0.080 3.881 3.960 0.001 0.000 0.218 119 G C 2.049 176.947 174.900 -0.003 0.000 1.164 119 G CA 2.038 47.137 45.100 -0.002 0.000 0.768 119 G HN 0.967 nan 8.290 nan 0.000 0.560 120 A N 0.751 123.572 122.820 0.001 0.000 1.908 120 A HA -0.086 4.234 4.320 0.001 0.000 0.218 120 A C 2.173 179.754 177.584 -0.006 0.000 1.181 120 A CA 2.176 54.213 52.037 0.000 0.000 0.627 120 A CB -0.490 18.513 19.000 0.005 0.000 0.818 120 A HN 0.480 nan 8.150 nan 0.000 0.445 121 E N -0.471 119.726 120.200 -0.006 0.000 2.038 121 E HA -0.208 4.143 4.350 0.001 0.000 0.195 121 E C 2.342 178.936 176.600 -0.011 0.000 1.000 121 E CA 1.436 57.831 56.400 -0.008 0.000 0.803 121 E CB -0.210 29.486 29.700 -0.007 0.000 0.750 121 E HN 0.541 nan 8.360 nan 0.000 0.448 122 R N 0.218 120.711 120.500 -0.011 0.000 2.113 122 R HA -0.205 4.136 4.340 0.001 0.000 0.244 122 R C 2.426 178.715 176.300 -0.017 0.000 1.142 122 R CA 1.756 57.848 56.100 -0.014 0.000 0.953 122 R CB -0.527 29.765 30.300 -0.014 0.000 0.860 122 R HN 0.279 nan 8.270 nan 0.000 0.438 123 M N 0.321 119.910 119.600 -0.018 0.000 2.066 123 M HA -0.168 4.313 4.480 0.001 0.000 0.259 123 M C 2.490 178.776 176.300 -0.023 0.000 1.074 123 M CA 1.632 56.918 55.300 -0.023 0.000 1.114 123 M CB -0.592 31.995 32.600 -0.021 0.000 1.306 123 M HN -0.056 nan 8.290 nan 0.000 0.411 124 V N 1.048 120.950 119.914 -0.021 0.000 2.317 124 V HA -0.296 3.825 4.120 0.001 0.000 0.251 124 V C 2.405 178.487 176.094 -0.020 0.000 1.065 124 V CA 2.027 64.314 62.300 -0.022 0.000 1.049 124 V CB -0.865 30.946 31.823 -0.020 0.000 0.651 124 V HN 0.425 nan 8.190 nan 0.000 0.450 125 L N 0.487 121.700 121.223 -0.018 0.000 1.944 125 L HA -0.225 4.115 4.340 0.001 0.000 0.218 125 L C 2.359 179.218 176.870 -0.018 0.000 1.075 125 L CA 2.460 57.290 54.840 -0.016 0.000 0.767 125 L CB -1.090 40.960 42.059 -0.014 0.000 0.890 125 L HN 0.309 nan 8.230 nan 0.000 0.434 126 E N -0.858 119.330 120.200 -0.021 0.000 2.253 126 E HA -0.205 4.146 4.350 0.001 0.000 0.202 126 E C 1.019 177.604 176.600 -0.026 0.000 1.014 126 E CA 2.012 58.398 56.400 -0.024 0.000 0.823 126 E CB -0.132 29.551 29.700 -0.028 0.000 0.736 126 E HN 0.634 nan 8.360 nan 0.000 0.478 127 L N -3.630 117.578 121.223 -0.026 0.000 3.524 127 L HA 0.416 4.757 4.340 0.001 0.000 0.337 127 L C 1.047 177.902 176.870 -0.026 0.000 1.330 127 L CA -0.306 54.517 54.840 -0.028 0.000 0.966 127 L CB 0.068 42.106 42.059 -0.035 0.000 1.395 127 L HN -0.220 nan 8.230 nan 0.000 0.616 128 R N 1.252 121.739 120.500 -0.023 0.000 2.075 128 R HA 0.009 4.350 4.340 0.001 0.000 0.232 128 R C 0.845 177.134 176.300 -0.019 0.000 1.126 128 R CA 1.839 57.927 56.100 -0.021 0.000 0.963 128 R CB -0.104 30.185 30.300 -0.019 0.000 0.858 128 R HN 0.639 nan 8.270 nan 0.000 0.435 129 D N 0.627 121.017 120.400 -0.017 0.000 2.943 129 D HA 0.185 4.825 4.640 0.001 0.000 0.249 129 D C 0.111 176.402 176.300 -0.016 0.000 1.231 129 D CA -0.367 53.624 54.000 -0.015 0.000 0.979 129 D CB 0.128 40.921 40.800 -0.012 0.000 1.053 129 D HN 0.290 nan 8.370 nan 0.000 0.504 130 K N -0.555 119.834 120.400 -0.019 0.000 2.617 130 K HA 0.211 4.532 4.320 0.001 0.000 0.184 130 K C -0.473 176.113 176.600 -0.023 0.000 1.295 130 K CA 0.061 56.335 56.287 -0.021 0.000 1.112 130 K CB 1.688 34.173 32.500 -0.025 0.000 1.069 130 K HN 0.347 nan 8.250 nan 0.000 0.570 146 A N 1.202 124.025 122.820 0.005 0.000 1.843 146 A HA 0.375 4.696 4.320 0.001 0.000 0.213 146 A C 2.436 180.024 177.584 0.006 0.000 1.202 146 A CA 2.993 55.033 52.037 0.005 0.000 0.607 146 A CB -0.397 18.605 19.000 0.003 0.000 0.847 146 A HN 1.920 nan 8.150 nan 0.000 0.445 147 V N -1.292 118.624 119.914 0.004 0.000 0.481 147 V HA -0.452 3.669 4.120 0.001 0.000 0.092 147 V C 2.195 178.289 176.094 -0.000 0.000 2.400 147 V CA 2.837 65.139 62.300 0.003 0.000 3.646 147 V CB -1.499 30.328 31.823 0.006 0.000 0.927 147 V HN 0.756 nan 8.190 nan 0.000 0.973 148 R N 0.124 120.624 120.500 0.000 0.000 2.070 148 R HA -0.140 4.200 4.340 0.001 0.000 0.227 148 R C 2.407 178.704 176.300 -0.004 0.000 1.147 148 R CA 2.159 58.256 56.100 -0.004 0.000 0.924 148 R CB -0.525 29.773 30.300 -0.002 0.000 0.827 148 R HN 0.578 nan 8.270 nan 0.000 0.431 149 S N 0.094 115.793 115.700 -0.002 0.000 2.402 149 S HA -0.039 4.432 4.470 0.001 0.000 0.233 149 S C -1.234 173.367 174.600 0.001 0.000 1.030 149 S CA 1.294 59.493 58.200 -0.001 0.000 1.003 149 S CB -0.680 62.520 63.200 -0.000 0.000 0.813 149 S HN 0.297 nan 8.310 nan 0.000 0.477 150 P HA -0.040 nan 4.420 nan 0.000 0.213 150 P C 1.592 178.895 177.300 0.005 0.000 1.170 150 P CA 0.902 64.004 63.100 0.003 0.000 0.898 150 P CB -0.151 31.551 31.700 0.003 0.000 0.787 151 V N -0.032 119.883 119.914 0.000 0.000 2.453 151 V HA -0.165 3.956 4.120 0.001 0.000 0.247 151 V C 2.581 178.673 176.094 -0.002 0.000 1.048 151 V CA 1.904 64.203 62.300 -0.002 0.000 1.049 151 V CB -1.393 30.423 31.823 -0.011 0.000 0.672 151 V HN 0.000 nan 8.190 nan 0.000 0.457 152 V N -1.357 118.553 119.914 -0.006 0.000 2.343 152 V HA -0.259 3.862 4.120 0.001 0.000 0.247 152 V C 2.233 178.336 176.094 0.015 0.000 1.051 152 V CA 2.227 64.525 62.300 -0.004 0.000 1.036 152 V CB -0.923 30.895 31.823 -0.008 0.000 0.654 152 V HN 0.592 nan 8.190 nan 0.000 0.451 153 E N 0.905 121.113 120.200 0.014 0.000 2.097 153 E HA -0.254 4.097 4.350 0.001 0.000 0.196 153 E C 2.211 178.830 176.600 0.032 0.000 1.000 153 E CA 1.765 58.176 56.400 0.019 0.000 0.804 153 E CB -0.290 29.417 29.700 0.012 0.000 0.740 153 E HN 0.732 nan 8.360 nan 0.000 0.454 154 A N 0.455 123.295 122.820 0.035 0.000 1.930 154 A HA -0.057 4.264 4.320 0.001 0.000 0.215 154 A C 2.113 179.751 177.584 0.090 0.000 1.176 154 A CA 0.563 52.629 52.037 0.049 0.000 0.632 154 A CB -0.426 18.597 19.000 0.039 0.000 0.819 154 A HN 0.228 nan 8.150 nan 0.000 0.445 155 L N -0.079 121.209 121.223 0.108 0.000 2.191 155 L HA -0.156 4.185 4.340 0.001 0.000 0.212 155 L C 2.276 179.345 176.870 0.331 0.000 1.103 155 L CA 0.791 55.771 54.840 0.234 0.000 0.769 155 L CB -0.489 41.611 42.059 0.068 0.000 0.908 155 L HN 0.249 nan 8.230 nan 0.000 0.438 156 V N -0.189 119.828 119.914 0.171 0.000 2.548 156 V HA -0.113 4.008 4.120 0.001 0.000 0.249 156 V C 2.566 178.702 176.094 0.070 0.000 1.055 156 V CA 1.691 64.067 62.300 0.128 0.000 1.065 156 V CB -1.116 30.750 31.823 0.073 0.000 0.681 156 V HN 0.543 nan 8.190 nan 0.000 0.462 157 G N 0.062 108.898 108.800 0.059 0.000 2.443 157 G HA2 -0.130 3.831 3.960 0.001 0.000 0.219 157 G HA3 -0.130 3.831 3.960 0.001 0.000 0.219 157 G C 1.424 176.322 174.900 -0.003 0.000 1.131 157 G CA 0.382 45.496 45.100 0.023 0.000 0.775 157 G HN 0.515 nan 8.290 nan 0.000 0.547 158 L N 0.304 121.537 121.223 0.016 0.000 2.599 158 L HA 0.289 4.630 4.340 0.001 0.000 0.230 158 L C 1.830 178.530 176.870 -0.284 0.000 1.141 158 L CA 0.555 55.348 54.840 -0.079 0.000 0.877 158 L CB 0.136 42.210 42.059 0.025 0.000 1.009 158 L HN 0.330 nan 8.230 nan 0.000 0.447 159 G N -1.278 107.408 108.800 -0.190 0.000 2.131 159 G HA2 -0.245 3.715 3.960 0.001 0.000 0.201 159 G HA3 -0.245 3.715 3.960 0.001 0.000 0.201 159 G C 0.044 174.794 174.900 -0.250 0.000 1.000 159 G CA -0.590 44.382 45.100 -0.214 0.000 0.680 159 G HN 0.090 nan 8.290 nan 0.000 0.514 160 F N 0.732 120.679 119.950 -0.004 0.000 2.291 160 F HA 0.800 5.328 4.527 0.001 0.000 0.305 160 F C 1.031 176.828 175.800 -0.004 0.000 1.171 160 F CA 0.047 58.044 58.000 -0.004 0.000 1.090 160 F CB 0.656 39.653 39.000 -0.004 0.000 1.436 160 F HN 0.278 nan 8.300 nan 0.000 0.509 161 A N -0.115 122.847 122.820 0.236 0.000 2.269 161 A HA 0.687 5.008 4.320 0.001 0.000 0.327 161 A C 0.792 178.426 177.584 0.083 0.000 1.112 161 A CA -0.005 52.101 52.037 0.115 0.000 0.865 161 A CB 0.336 19.385 19.000 0.081 0.000 1.227 161 A HN 0.856 nan 8.150 nan 0.000 0.498 162 A N 0.253 123.103 122.820 0.049 0.000 1.845 162 A HA 0.137 4.458 4.320 0.001 0.000 0.215 162 A C 2.355 179.947 177.584 0.014 0.000 1.195 162 A CA 2.801 54.856 52.037 0.029 0.000 0.616 162 A CB -1.280 17.731 19.000 0.020 0.000 0.832 162 A HN 1.361 nan 8.150 nan 0.000 0.443 163 K N -0.392 120.015 120.400 0.013 0.000 2.002 163 K HA -0.199 4.121 4.320 0.001 0.000 0.209 163 K C 2.150 178.745 176.600 -0.009 0.000 1.048 163 K CA 2.028 58.316 56.287 0.002 0.000 0.930 163 K CB -1.132 31.371 32.500 0.005 0.000 0.714 163 K HN 0.693 nan 8.250 nan 0.000 0.438 164 Q N -0.587 119.213 119.800 0.001 0.000 2.173 164 Q HA -0.189 4.152 4.340 0.001 0.000 0.208 164 Q C 2.245 178.198 176.000 -0.079 0.000 0.989 164 Q CA 2.032 57.823 55.803 -0.020 0.000 0.872 164 Q CB -0.341 28.414 28.738 0.028 0.000 0.909 164 Q HN 0.639 nan 8.270 nan 0.000 0.420 165 A N -0.070 122.712 122.820 -0.064 0.000 1.975 165 A HA -0.095 4.226 4.320 0.001 0.000 0.215 165 A C 1.676 179.212 177.584 -0.080 0.000 1.170 165 A CA 0.991 52.962 52.037 -0.111 0.000 0.656 165 A CB -0.186 18.785 19.000 -0.048 0.000 0.821 165 A HN 0.461 nan 8.150 nan 0.000 0.449 166 E N 0.049 120.222 120.200 -0.045 0.000 2.107 166 E HA -0.144 4.207 4.350 0.001 0.000 0.191 166 E C 1.856 178.430 176.600 -0.042 0.000 0.982 166 E CA 1.020 57.398 56.400 -0.036 0.000 0.809 166 E CB -0.095 29.593 29.700 -0.020 0.000 0.756 166 E HN 0.710 nan 8.360 nan 0.000 0.459 167 E N 0.946 121.118 120.200 -0.046 0.000 2.038 167 E HA -0.210 4.141 4.350 0.001 0.000 0.195 167 E C 2.155 178.719 176.600 -0.059 0.000 1.000 167 E CA 1.117 57.490 56.400 -0.045 0.000 0.803 167 E CB -0.206 29.468 29.700 -0.042 0.000 0.750 167 E HN 0.192 nan 8.360 nan 0.000 0.448 168 A N 0.990 123.758 122.820 -0.086 0.000 2.019 168 A HA -0.153 4.168 4.320 0.001 0.000 0.219 168 A C 2.301 179.831 177.584 -0.091 0.000 1.164 168 A CA 1.786 53.760 52.037 -0.104 0.000 0.644 168 A CB -0.621 18.279 19.000 -0.166 0.000 0.805 168 A HN 0.182 nan 8.150 nan 0.000 0.449 169 T N -0.007 114.499 114.554 -0.080 0.000 2.852 169 T HA -0.076 4.275 4.350 0.001 0.000 0.256 169 T C 1.485 176.155 174.700 -0.050 0.000 1.038 169 T CA 1.117 63.179 62.100 -0.064 0.000 1.141 169 T CB -0.348 68.488 68.868 -0.053 0.000 0.869 169 T HN 0.484 nan 8.240 nan 0.000 0.439 170 D N 1.440 121.815 120.400 -0.041 0.000 2.133 170 D HA -0.110 4.530 4.640 0.001 0.000 0.195 170 D C 2.197 178.471 176.300 -0.043 0.000 0.997 170 D CA 1.366 55.347 54.000 -0.032 0.000 0.840 170 D CB -0.607 40.179 40.800 -0.023 0.000 0.947 170 D HN 0.313 nan 8.370 nan 0.000 0.452 171 T N 1.192 115.716 114.554 -0.049 0.000 2.635 171 T HA -0.140 4.211 4.350 0.001 0.000 0.267 171 T C 2.311 176.968 174.700 -0.071 0.000 1.040 171 T CA 1.233 63.300 62.100 -0.056 0.000 1.156 171 T CB -0.485 68.350 68.868 -0.055 0.000 0.863 171 T HN -0.002 nan 8.240 nan 0.000 0.430 172 V N 1.226 121.097 119.914 -0.072 0.000 2.407 172 V HA -0.091 4.030 4.120 0.001 0.000 0.248 172 V C 2.394 178.427 176.094 -0.101 0.000 1.055 172 V CA 1.441 63.694 62.300 -0.078 0.000 1.049 172 V CB -0.625 31.158 31.823 -0.066 0.000 0.662 172 V HN 0.441 nan 8.190 nan 0.000 0.455 173 L N -0.182 120.984 121.223 -0.096 0.000 2.270 173 L HA 0.052 4.393 4.340 0.001 0.000 0.210 173 L C 2.642 179.380 176.870 -0.221 0.000 1.104 173 L CA 0.995 55.765 54.840 -0.117 0.000 0.804 173 L CB -0.681 41.351 42.059 -0.046 0.000 0.937 173 L HN 0.320 nan 8.230 nan 0.000 0.450 174 A N 0.203 122.931 122.820 -0.154 0.000 2.019 174 A HA -0.097 4.224 4.320 0.001 0.000 0.219 174 A C 2.367 179.779 177.584 -0.286 0.000 1.164 174 A CA 1.804 53.749 52.037 -0.153 0.000 0.644 174 A CB -0.361 18.602 19.000 -0.062 0.000 0.805 174 A HN 0.404 nan 8.150 nan 0.000 0.449 175 A N -1.655 121.005 122.820 -0.266 0.000 2.014 175 A HA 0.224 4.545 4.320 0.001 0.000 0.210 175 A C 0.862 178.275 177.584 -0.284 0.000 1.188 175 A CA 0.681 52.584 52.037 -0.222 0.000 0.731 175 A CB 0.114 19.042 19.000 -0.120 0.000 0.858 175 A HN 0.363 nan 8.150 nan 0.000 0.464 176 N N -0.494 118.013 118.700 -0.321 0.000 2.707 176 N HA 0.268 5.009 4.740 0.001 0.000 0.249 176 N C -0.075 175.316 175.510 -0.198 0.000 1.299 176 N CA -0.271 52.650 53.050 -0.216 0.000 0.769 176 N CB 0.243 38.671 38.487 -0.098 0.000 1.236 176 N HN 0.345 nan 8.380 nan 0.000 0.524 177 H N 0.174 119.240 119.070 -0.008 0.000 2.321 177 H HA -0.037 4.519 4.556 0.001 0.000 0.300 177 H C 1.223 176.547 175.328 -0.006 0.000 1.087 177 H CA 2.220 58.264 56.048 -0.007 0.000 1.319 177 H CB -0.028 29.730 29.762 -0.006 0.000 1.379 177 H HN 0.599 nan 8.280 nan 0.000 0.501 178 D N 1.431 121.911 120.400 0.133 0.000 2.346 178 D HA 0.461 5.102 4.640 0.001 0.000 0.248 178 D C 0.852 177.172 176.300 0.034 0.000 1.173 178 D CA 0.415 54.457 54.000 0.070 0.000 0.878 178 D CB -0.815 40.022 40.800 0.061 0.000 0.919 178 D HN 0.681 nan 8.370 nan 0.000 0.513 179 A N 0.417 123.249 122.820 0.020 0.000 2.302 179 A HA 0.637 4.957 4.320 0.001 0.000 0.285 179 A C 1.338 178.925 177.584 0.004 0.000 1.105 179 A CA 0.201 52.239 52.037 0.002 0.000 0.816 179 A CB 0.438 19.428 19.000 -0.016 0.000 1.067 179 A HN 0.486 nan 8.150 nan 0.000 0.489 180 T N -1.431 113.124 114.554 0.001 0.000 2.652 180 T HA 0.187 4.538 4.350 0.001 0.000 0.319 180 T C 1.134 175.834 174.700 0.000 0.000 1.029 180 T CA 0.696 62.798 62.100 0.002 0.000 0.990 180 T CB 0.282 69.151 68.868 0.002 0.000 1.098 180 T HN 0.748 nan 8.240 nan 0.000 0.520 181 T N -1.031 113.524 114.554 0.002 0.000 3.081 181 T HA 0.037 4.388 4.350 0.001 0.000 0.255 181 T C 1.881 176.581 174.700 0.000 0.000 1.113 181 T CA 0.946 63.046 62.100 0.001 0.000 1.082 181 T CB -0.782 68.088 68.868 0.003 0.000 0.939 181 T HN 0.727 nan 8.240 nan 0.000 0.506 182 S N 0.649 116.350 115.700 0.001 0.000 2.444 182 S HA -0.005 4.466 4.470 0.001 0.000 0.223 182 S C 2.294 176.893 174.600 -0.002 0.000 1.054 182 S CA 0.878 59.078 58.200 0.002 0.000 0.947 182 S CB -0.776 62.426 63.200 0.004 0.000 0.850 182 S HN 0.533 nan 8.310 nan 0.000 0.527 183 S N 2.283 117.981 115.700 -0.003 0.000 2.500 183 S HA 0.214 4.685 4.470 0.001 0.000 0.239 183 S C 1.859 176.451 174.600 -0.013 0.000 0.989 183 S CA 0.614 58.810 58.200 -0.007 0.000 0.951 183 S CB -0.647 62.549 63.200 -0.006 0.000 0.759 183 S HN 0.752 nan 8.310 nan 0.000 0.523 184 A N 1.450 124.261 122.820 -0.015 0.000 1.930 184 A HA 0.262 4.582 4.320 0.001 0.000 0.215 184 A C 2.080 179.649 177.584 -0.025 0.000 1.176 184 A CA 0.989 53.012 52.037 -0.023 0.000 0.632 184 A CB -0.651 18.337 19.000 -0.021 0.000 0.819 184 A HN 0.496 nan 8.150 nan 0.000 0.445 185 L N 0.493 121.708 121.223 -0.015 0.000 1.988 185 L HA -0.134 4.206 4.340 0.001 0.000 0.207 185 L C 2.472 179.336 176.870 -0.010 0.000 1.071 185 L CA 2.192 57.025 54.840 -0.010 0.000 0.744 185 L CB -0.667 41.394 42.059 0.003 0.000 0.893 185 L HN 0.401 nan 8.230 nan 0.000 0.433 186 R N -0.885 119.612 120.500 -0.004 0.000 2.105 186 R HA -0.108 4.233 4.340 0.001 0.000 0.239 186 R C 2.174 178.467 176.300 -0.012 0.000 1.135 186 R CA 1.540 57.638 56.100 -0.002 0.000 0.967 186 R CB -0.853 29.447 30.300 0.000 0.000 0.861 186 R HN 0.358 nan 8.270 nan 0.000 0.442 187 S N 0.772 116.459 115.700 -0.021 0.000 2.406 187 S HA -0.035 4.436 4.470 0.001 0.000 0.228 187 S C 2.099 176.673 174.600 -0.043 0.000 1.020 187 S CA 0.988 59.170 58.200 -0.030 0.000 0.965 187 S CB -0.045 63.134 63.200 -0.034 0.000 0.798 187 S HN 0.500 nan 8.310 nan 0.000 0.488 188 A N 1.126 123.915 122.820 -0.052 0.000 1.968 188 A HA 0.116 4.437 4.320 0.001 0.000 0.217 188 A C 2.045 179.570 177.584 -0.098 0.000 1.169 188 A CA 0.886 52.874 52.037 -0.082 0.000 0.638 188 A CB -0.445 18.502 19.000 -0.090 0.000 0.812 188 A HN 0.432 nan 8.150 nan 0.000 0.446 189 L N -1.603 119.587 121.223 -0.055 0.000 2.102 189 L HA -0.040 4.301 4.340 0.001 0.000 0.202 189 L C 2.741 179.608 176.870 -0.005 0.000 1.076 189 L CA 1.186 56.012 54.840 -0.022 0.000 0.761 189 L CB -0.477 41.602 42.059 0.033 0.000 0.921 189 L HN 0.382 nan 8.230 nan 0.000 0.444 190 S N 0.048 115.744 115.700 -0.005 0.000 2.465 190 S HA -0.178 4.293 4.470 0.001 0.000 0.241 190 S C 1.815 176.408 174.600 -0.012 0.000 1.000 190 S CA 1.124 59.323 58.200 -0.002 0.000 0.964 190 S CB -0.155 63.042 63.200 -0.005 0.000 0.763 190 S HN 0.318 nan 8.310 nan 0.000 0.512 191 L N -0.183 121.022 121.223 -0.031 0.000 2.249 191 L HA 0.291 4.632 4.340 0.001 0.000 0.207 191 L C 1.707 178.548 176.870 -0.048 0.000 1.090 191 L CA 0.802 55.617 54.840 -0.042 0.000 0.802 191 L CB 0.006 42.029 42.059 -0.060 0.000 0.947 191 L HN 0.282 nan 8.230 nan 0.000 0.453 192 L N -0.793 120.392 121.223 -0.064 0.000 2.509 192 L HA 0.139 4.480 4.340 0.001 0.000 0.222 192 L C 1.838 178.727 176.870 0.032 0.000 1.123 192 L CA 0.549 55.340 54.840 -0.081 0.000 0.856 192 L CB -0.194 41.699 42.059 -0.276 0.000 0.985 192 L HN 0.303 nan 8.230 nan 0.000 0.456 193 G N -0.523 108.306 108.800 0.048 0.000 3.383 193 G HA2 0.059 4.020 3.960 0.001 0.000 0.251 193 G HA3 0.059 4.020 3.960 0.001 0.000 0.251 193 G C 0.399 175.321 174.900 0.037 0.000 1.203 193 G CA -0.308 44.832 45.100 0.067 0.000 0.852 193 G HN 0.150 nan 8.290 nan 0.000 0.531 194 K N 0.000 120.413 120.400 0.022 0.000 2.780 194 K HA 0.000 4.321 4.320 0.001 0.000 0.191 194 K CA 0.000 56.293 56.287 0.010 0.000 0.838 194 K CB 0.000 32.508 32.500 0.014 0.000 1.064 194 K HN 0.000 nan 8.250 nan 0.000 0.543