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 2o04_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLGHQTLGS NDGWGAYSTG TTGGSKASSS NVYTVSNRNQ LVSALGKETN DATA SEQUENCE TTPKIIYIKG TIDMNVDDNL KPLGLNDYKD PEYDLDKYLK AYDPSTWGKK DATA SEQUENCE EPSGTQEEAR ARSQKNQKAR VMVDIPANTT IVGSGTNAKV VGGNFQIKSD DATA SEQUENCE NVIIRNIEFQ DAYDYFPQWD PTDGSSGNWN SQYDNITING GTHIWIDHCT DATA SEQUENCE FNDGSRPDST SPKYYGRKYQ HHDGQTDASN GANYITMSYN YYHDHDKSSI DATA SEQUENCE FGSSDSKTSD DGKLKITLHH NRYKNIVQAA PRVRFGQVHV YNNYYEGSTS DATA SEQUENCE SSSYPFSYAW GIGKSSKIYA QNNVIDVPGL SAAKTISVFS GGTALYDSGT DATA SEQUENCE LLNGTQINAS AANGLSSSVG WTPSLHGSID ASANVKSNVI NQAGAGKLN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.635 177.584 0.085 0.000 1.274 1 A CA 0.000 52.073 52.037 0.060 0.000 0.836 1 A CB 0.000 19.067 19.000 0.112 0.000 0.831 2 D N 0.310 120.777 120.400 0.113 0.000 2.414 2 D HA 0.341 5.039 4.640 0.096 0.000 0.251 2 D C 0.987 177.400 176.300 0.188 0.000 1.252 2 D CA -0.491 53.598 54.000 0.149 0.000 0.999 2 D CB 0.271 41.177 40.800 0.176 0.000 1.093 2 D HN 0.229 nan 8.370 nan 0.000 0.515 3 L N 0.366 121.684 121.223 0.159 0.000 2.131 3 L HA 0.072 4.470 4.340 0.096 0.000 0.210 3 L C 2.500 179.418 176.870 0.081 0.000 1.092 3 L CA 2.084 56.984 54.840 0.101 0.000 0.759 3 L CB -1.193 40.893 42.059 0.045 0.000 0.903 3 L HN 0.774 nan 8.230 nan 0.000 0.435 4 G N -2.171 106.707 108.800 0.130 0.000 2.432 4 G HA2 -0.271 3.747 3.960 0.096 0.000 0.219 4 G HA3 -0.271 3.747 3.960 0.096 0.000 0.219 4 G C 1.207 176.027 174.900 -0.133 0.000 1.135 4 G CA 0.844 45.862 45.100 -0.137 0.000 0.767 4 G HN 0.507 nan 8.290 nan 0.000 0.550 5 H N -0.672 118.446 119.070 0.080 0.000 2.648 5 H HA 0.296 4.910 4.556 0.097 0.000 0.265 5 H C 1.105 176.491 175.328 0.096 0.000 0.961 5 H CA -0.304 55.794 56.048 0.082 0.000 1.185 5 H CB 0.349 30.162 29.762 0.086 0.000 1.449 5 H HN 0.315 nan 8.280 nan 0.000 0.523 6 Q N 1.143 121.073 119.800 0.215 0.000 2.392 6 Q HA 0.177 4.575 4.340 0.096 0.000 0.262 6 Q C 0.242 176.394 176.000 0.254 0.000 1.003 6 Q CA 0.271 56.207 55.803 0.222 0.000 0.888 6 Q CB 0.971 29.860 28.738 0.250 0.000 1.260 6 Q HN 0.360 nan 8.270 nan 0.000 0.435 7 T N -1.254 113.428 114.554 0.214 0.000 2.950 7 T HA 0.489 4.897 4.350 0.096 0.000 0.288 7 T C -0.465 174.266 174.700 0.051 0.000 1.035 7 T CA -1.056 61.148 62.100 0.174 0.000 1.028 7 T CB 0.866 69.781 68.868 0.078 0.000 1.109 7 T HN 0.392 nan 8.240 nan 0.000 0.514 8 L N 2.366 123.496 121.223 -0.154 0.000 2.455 8 L HA 0.503 4.901 4.340 0.096 0.000 0.272 8 L C 0.988 177.647 176.870 -0.352 0.000 1.174 8 L CA 0.424 54.840 54.840 -0.708 0.000 0.869 8 L CB -0.296 41.371 42.059 -0.654 0.000 1.130 8 L HN 1.014 nan 8.230 nan 0.000 0.474 9 G N 2.933 111.529 108.800 -0.341 0.000 2.484 9 G HA2 0.150 4.168 3.960 0.096 0.000 0.235 9 G HA3 0.150 4.168 3.960 0.096 0.000 0.235 9 G C 0.906 175.737 174.900 -0.116 0.000 1.282 9 G CA 0.167 45.179 45.100 -0.147 0.000 0.857 9 G HN 1.039 nan 8.290 nan 0.000 0.571 10 S N 0.576 116.232 115.700 -0.074 0.000 2.500 10 S HA -0.144 4.384 4.470 0.096 0.000 0.239 10 S C 1.488 176.051 174.600 -0.061 0.000 0.989 10 S CA 1.117 59.278 58.200 -0.064 0.000 0.951 10 S CB -0.142 63.023 63.200 -0.059 0.000 0.759 10 S HN 0.768 nan 8.310 nan 0.000 0.523 11 N N 0.025 118.689 118.700 -0.059 0.000 2.177 11 N HA 0.081 4.879 4.740 0.096 0.000 0.218 11 N C -0.659 174.837 175.510 -0.025 0.000 1.182 11 N CA -0.143 52.867 53.050 -0.065 0.000 0.882 11 N CB -0.232 38.201 38.487 -0.090 0.000 1.052 11 N HN 0.181 nan 8.380 nan 0.000 0.519 12 D N 1.463 121.856 120.400 -0.012 0.000 2.631 12 D HA 0.396 5.094 4.640 0.096 0.000 0.227 12 D C 0.727 177.103 176.300 0.127 0.000 1.146 12 D CA 0.687 54.721 54.000 0.056 0.000 1.009 12 D CB -0.438 40.342 40.800 -0.035 0.000 1.057 12 D HN 0.507 nan 8.370 nan 0.000 0.509 13 G N 1.379 110.288 108.800 0.182 0.000 2.760 13 G HA2 -0.306 3.712 3.960 0.096 0.000 0.246 13 G HA3 -0.306 3.712 3.960 0.096 0.000 0.246 13 G C 0.832 175.871 174.900 0.232 0.000 1.359 13 G CA -0.187 45.068 45.100 0.258 0.000 0.861 13 G HN 0.460 nan 8.290 nan 0.000 0.541 14 W N 0.482 121.944 121.300 0.270 0.000 2.392 14 W HA 0.078 4.795 4.660 0.095 0.000 0.279 14 W C 2.659 179.331 176.519 0.256 0.000 1.225 14 W CA 1.083 58.576 57.345 0.246 0.000 1.233 14 W CB -0.130 29.442 29.460 0.187 0.000 1.122 14 W HN 0.885 nan 8.180 nan 0.000 0.561 15 G N -0.090 108.973 108.800 0.440 0.000 2.479 15 G HA2 -0.183 3.835 3.960 0.096 0.000 0.220 15 G HA3 -0.183 3.835 3.960 0.096 0.000 0.220 15 G C 1.463 176.556 174.900 0.323 0.000 1.115 15 G CA 0.909 46.219 45.100 0.350 0.000 0.757 15 G HN 0.292 nan 8.290 nan 0.000 0.560 16 A N -0.909 122.053 122.820 0.236 0.000 2.251 16 A HA 0.393 4.771 4.320 0.096 0.000 0.209 16 A C 0.706 178.381 177.584 0.153 0.000 1.187 16 A CA -0.557 51.558 52.037 0.129 0.000 0.823 16 A CB -0.278 18.740 19.000 0.031 0.000 0.846 16 A HN 0.347 nan 8.150 nan 0.000 0.486 17 Y N 1.599 121.977 120.300 0.129 0.000 2.578 17 Y HA 0.214 4.822 4.550 0.097 0.000 0.339 17 Y C 1.626 177.518 175.900 -0.013 0.000 1.231 17 Y CA 0.641 58.756 58.100 0.026 0.000 1.461 17 Y CB 0.515 38.959 38.460 -0.025 0.000 1.323 17 Y HN 0.731 nan 8.280 nan 0.000 0.590 18 S N 0.943 116.227 115.700 -0.694 0.000 4.150 18 S HA -0.445 4.082 4.470 0.096 0.000 0.541 18 S C 1.323 175.772 174.600 -0.252 0.000 1.860 18 S CA 2.325 60.254 58.200 -0.451 0.000 4.226 18 S CB -2.291 60.739 63.200 -0.285 0.000 0.445 18 S HN 1.308 nan 8.310 nan 0.000 0.470 19 T N 0.865 115.258 114.554 -0.269 0.000 3.072 19 T HA 0.450 4.858 4.350 0.096 0.000 0.266 19 T C 2.253 176.753 174.700 -0.333 0.000 1.127 19 T CA 1.248 63.162 62.100 -0.310 0.000 1.107 19 T CB -1.358 67.311 68.868 -0.332 0.000 0.910 19 T HN 2.454 nan 8.240 nan 0.000 0.513 20 G N 0.678 109.274 108.800 -0.340 0.000 2.698 20 G HA2 -0.138 3.880 3.960 0.096 0.000 0.233 20 G HA3 -0.138 3.880 3.960 0.096 0.000 0.233 20 G C -0.395 174.457 174.900 -0.080 0.000 1.352 20 G CA -0.303 44.741 45.100 -0.093 0.000 0.879 20 G HN 0.654 nan 8.290 nan 0.000 0.567 21 T N 0.462 115.043 114.554 0.046 0.000 2.912 21 T HA 0.581 4.988 4.350 0.096 0.000 0.326 21 T C 1.193 175.948 174.700 0.091 0.000 1.080 21 T CA 0.510 62.678 62.100 0.115 0.000 1.000 21 T CB 1.107 70.104 68.868 0.216 0.000 1.008 21 T HN 1.359 nan 8.240 nan 0.000 0.473 22 T N -0.590 114.007 114.554 0.072 0.000 3.010 22 T HA 0.472 4.880 4.350 0.096 0.000 0.257 22 T C 1.566 176.320 174.700 0.091 0.000 1.020 22 T CA 0.333 62.477 62.100 0.072 0.000 0.938 22 T CB 0.027 68.912 68.868 0.029 0.000 1.049 22 T HN 0.824 nan 8.240 nan 0.000 0.522 23 G N 1.619 110.481 108.800 0.103 0.000 2.651 23 G HA2 -0.173 3.845 3.960 0.096 0.000 0.315 23 G HA3 -0.173 3.845 3.960 0.096 0.000 0.315 23 G C 0.838 175.763 174.900 0.043 0.000 1.258 23 G CA 0.149 45.301 45.100 0.087 0.000 1.002 23 G HN 1.241 nan 8.290 nan 0.000 0.551 24 G N -0.249 108.558 108.800 0.012 0.000 3.609 24 G HA2 0.482 4.500 3.960 0.096 0.000 0.280 24 G HA3 0.482 4.500 3.960 0.096 0.000 0.280 24 G C 1.587 176.456 174.900 -0.051 0.000 1.155 24 G CA 1.302 46.392 45.100 -0.015 0.000 0.876 24 G HN 1.731 nan 8.290 nan 0.000 0.535 25 S N 0.716 116.403 115.700 -0.021 0.000 2.402 25 S HA -0.138 4.390 4.470 0.096 0.000 0.233 25 S C 1.725 176.345 174.600 0.034 0.000 1.030 25 S CA 0.990 59.183 58.200 -0.011 0.000 1.003 25 S CB -0.125 63.113 63.200 0.062 0.000 0.813 25 S HN 0.376 nan 8.310 nan 0.000 0.477 26 K N 1.752 122.170 120.400 0.031 0.000 2.476 26 K HA 0.425 4.803 4.320 0.096 0.000 0.196 26 K C 0.467 177.089 176.600 0.037 0.000 1.025 26 K CA 0.165 56.479 56.287 0.046 0.000 1.138 26 K CB -0.013 32.506 32.500 0.033 0.000 0.860 26 K HN 0.498 nan 8.250 nan 0.000 0.515 27 A N 2.073 124.901 122.820 0.014 0.000 2.567 27 A HA 0.038 4.416 4.320 0.096 0.000 0.240 27 A C 0.673 178.276 177.584 0.032 0.000 1.053 27 A CA 0.007 52.049 52.037 0.009 0.000 0.755 27 A CB 0.052 19.035 19.000 -0.028 0.000 0.978 27 A HN 0.367 nan 8.150 nan 0.000 0.507 28 S N 2.030 117.741 115.700 0.018 0.000 2.634 28 S HA 0.312 4.840 4.470 0.096 0.000 0.261 28 S C 1.444 176.042 174.600 -0.004 0.000 1.271 28 S CA -0.069 58.141 58.200 0.015 0.000 0.985 28 S CB 0.823 64.028 63.200 0.008 0.000 0.968 28 S HN 1.494 nan 8.310 nan 0.000 0.568 29 S N 1.238 116.935 115.700 -0.004 0.000 2.374 29 S HA -0.198 4.329 4.470 0.096 0.000 0.227 29 S C 1.898 176.451 174.600 -0.079 0.000 1.037 29 S CA 1.418 59.606 58.200 -0.021 0.000 1.024 29 S CB -1.538 61.654 63.200 -0.014 0.000 0.861 29 S HN 1.150 nan 8.310 nan 0.000 0.456 30 S N 1.689 117.339 115.700 -0.083 0.000 2.555 30 S HA 0.098 4.626 4.470 0.096 0.000 0.230 30 S C 0.726 175.169 174.600 -0.260 0.000 0.978 30 S CA 0.470 58.593 58.200 -0.129 0.000 0.934 30 S CB -0.690 62.475 63.200 -0.059 0.000 0.766 30 S HN 0.686 nan 8.310 nan 0.000 0.533 31 N N 0.483 119.039 118.700 -0.241 0.000 2.275 31 N HA 0.307 5.105 4.740 0.096 0.000 0.236 31 N C -1.310 173.979 175.510 -0.367 0.000 1.154 31 N CA -0.141 52.735 53.050 -0.290 0.000 0.866 31 N CB 1.404 39.885 38.487 -0.010 0.000 1.093 31 N HN 0.152 nan 8.380 nan 0.000 0.515 32 V N 1.574 121.226 119.914 -0.438 0.000 2.384 32 V HA 0.382 4.559 4.120 0.096 0.000 0.287 32 V C -0.897 175.014 176.094 -0.304 0.000 1.020 32 V CA -0.626 61.555 62.300 -0.198 0.000 0.850 32 V CB 0.170 32.009 31.823 0.027 0.000 0.987 32 V HN 0.131 nan 8.190 nan 0.000 0.436 33 Y N 1.574 121.948 120.300 0.123 0.000 2.485 33 Y HA 0.672 5.280 4.550 0.097 0.000 0.345 33 Y C 0.519 176.525 175.900 0.177 0.000 0.998 33 Y CA -0.880 57.285 58.100 0.108 0.000 1.059 33 Y CB 2.324 40.817 38.460 0.055 0.000 1.234 33 Y HN 0.462 nan 8.280 nan 0.000 0.461 34 T N 3.134 117.856 114.554 0.280 0.000 2.809 34 T HA 0.568 4.976 4.350 0.096 0.000 0.284 34 T C -0.899 173.893 174.700 0.153 0.000 0.992 34 T CA -0.742 61.485 62.100 0.211 0.000 0.957 34 T CB 0.713 69.650 68.868 0.114 0.000 0.942 34 T HN 0.558 nan 8.240 nan 0.000 0.439 35 V N 0.904 120.893 119.914 0.126 0.000 2.735 35 V HA 0.896 5.073 4.120 0.096 0.000 0.310 35 V C 0.288 176.414 176.094 0.053 0.000 1.061 35 V CA -0.759 61.587 62.300 0.077 0.000 0.913 35 V CB 2.050 33.905 31.823 0.052 0.000 1.005 35 V HN 0.873 nan 8.190 nan 0.000 0.428 36 S N 1.241 116.962 115.700 0.036 0.000 2.847 36 S HA 0.360 4.887 4.470 0.096 0.000 0.254 36 S C 0.077 174.686 174.600 0.014 0.000 1.039 36 S CA 0.131 58.343 58.200 0.021 0.000 1.113 36 S CB -0.658 62.552 63.200 0.017 0.000 1.092 36 S HN 1.398 nan 8.310 nan 0.000 0.620 37 N N 0.319 119.030 118.700 0.018 0.000 3.020 37 N HA 0.390 5.188 4.740 0.096 0.000 0.248 37 N C 0.105 175.628 175.510 0.022 0.000 1.480 37 N CA -1.125 51.935 53.050 0.017 0.000 0.874 37 N CB 0.716 39.212 38.487 0.014 0.000 1.433 37 N HN -0.115 nan 8.380 nan 0.000 0.530 38 R N -0.241 120.275 120.500 0.026 0.000 2.091 38 R HA -0.094 4.304 4.340 0.096 0.000 0.238 38 R C 0.637 176.946 176.300 0.015 0.000 1.136 38 R CA 1.769 57.888 56.100 0.032 0.000 0.959 38 R CB -0.476 29.849 30.300 0.041 0.000 0.856 38 R HN 0.597 nan 8.270 nan 0.000 0.437 39 N N 0.878 119.585 118.700 0.012 0.000 2.036 39 N HA -0.209 4.589 4.740 0.096 0.000 0.195 39 N C 1.788 177.293 175.510 -0.008 0.000 1.037 39 N CA 1.663 54.716 53.050 0.004 0.000 0.855 39 N CB -0.388 38.104 38.487 0.008 0.000 1.033 39 N HN 0.421 nan 8.380 nan 0.000 0.423 40 Q N -0.108 119.691 119.800 -0.001 0.000 2.124 40 Q HA -0.088 4.310 4.340 0.096 0.000 0.202 40 Q C 2.043 178.017 176.000 -0.044 0.000 0.977 40 Q CA 0.734 56.533 55.803 -0.007 0.000 0.850 40 Q CB -0.185 28.565 28.738 0.020 0.000 0.901 40 Q HN 0.229 nan 8.270 nan 0.000 0.429 41 L N 0.250 121.455 121.223 -0.031 0.000 2.017 41 L HA -0.153 4.245 4.340 0.096 0.000 0.208 41 L C 2.125 178.930 176.870 -0.109 0.000 1.073 41 L CA 1.534 56.339 54.840 -0.058 0.000 0.745 41 L CB -0.569 41.487 42.059 -0.004 0.000 0.894 41 L HN -0.021 nan 8.230 nan 0.000 0.432 42 V N -0.814 119.056 119.914 -0.074 0.000 2.343 42 V HA -0.262 3.916 4.120 0.096 0.000 0.247 42 V C 2.599 178.629 176.094 -0.107 0.000 1.051 42 V CA 1.826 64.078 62.300 -0.081 0.000 1.036 42 V CB -0.657 31.143 31.823 -0.039 0.000 0.654 42 V HN 0.519 nan 8.190 nan 0.000 0.451 43 S N 0.196 115.836 115.700 -0.100 0.000 2.359 43 S HA -0.199 4.329 4.470 0.096 0.000 0.224 43 S C 2.222 176.677 174.600 -0.242 0.000 1.035 43 S CA 1.516 59.647 58.200 -0.115 0.000 1.018 43 S CB -0.508 62.653 63.200 -0.064 0.000 0.876 43 S HN 0.664 nan 8.310 nan 0.000 0.448 44 A N 1.237 123.826 122.820 -0.385 0.000 1.902 44 A HA 0.002 4.380 4.320 0.096 0.000 0.217 44 A C 2.132 179.368 177.584 -0.580 0.000 1.181 44 A CA 1.154 52.679 52.037 -0.853 0.000 0.623 44 A CB -0.695 17.813 19.000 -0.820 0.000 0.818 44 A HN 0.447 nan 8.150 nan 0.000 0.443 45 L N -1.246 119.780 121.223 -0.327 0.000 2.056 45 L HA 0.092 4.490 4.340 0.096 0.000 0.207 45 L C 1.895 178.669 176.870 -0.160 0.000 1.078 45 L CA 0.725 55.431 54.840 -0.224 0.000 0.749 45 L CB -1.156 40.782 42.059 -0.202 0.000 0.901 45 L HN 0.684 nan 8.230 nan 0.000 0.433 46 G N 0.031 108.746 108.800 -0.141 0.000 2.575 46 G HA2 -0.307 3.711 3.960 0.096 0.000 0.267 46 G HA3 -0.307 3.711 3.960 0.096 0.000 0.267 46 G C -0.153 174.711 174.900 -0.061 0.000 1.264 46 G CA 0.162 45.212 45.100 -0.084 0.000 0.935 46 G HN 0.269 nan 8.290 nan 0.000 0.568 47 K N 0.504 120.881 120.400 -0.037 0.000 2.416 47 K HA 0.456 4.833 4.320 0.096 0.000 0.244 47 K C 1.666 178.253 176.600 -0.021 0.000 1.044 47 K CA -0.092 56.179 56.287 -0.026 0.000 0.972 47 K CB 0.683 33.175 32.500 -0.014 0.000 1.286 47 K HN 0.607 nan 8.250 nan 0.000 0.500 48 E N 0.397 120.590 120.200 -0.013 0.000 2.265 48 E HA -0.158 4.250 4.350 0.096 0.000 0.196 48 E C 1.415 178.014 176.600 -0.001 0.000 0.996 48 E CA 1.600 57.995 56.400 -0.007 0.000 0.832 48 E CB -0.417 29.282 29.700 -0.002 0.000 0.756 48 E HN 0.712 nan 8.360 nan 0.000 0.491 49 T N -0.422 114.132 114.554 0.000 0.000 3.113 49 T HA -0.084 4.324 4.350 0.096 0.000 0.263 49 T C 1.081 175.785 174.700 0.008 0.000 1.143 49 T CA 0.340 62.443 62.100 0.005 0.000 1.090 49 T CB -0.287 68.584 68.868 0.006 0.000 0.922 49 T HN -0.111 nan 8.240 nan 0.000 0.521 50 N N 2.838 121.540 118.700 0.003 0.000 3.050 50 N HA 0.091 4.889 4.740 0.096 0.000 0.289 50 N C 1.058 176.576 175.510 0.014 0.000 1.209 50 N CA 0.145 53.200 53.050 0.009 0.000 1.154 50 N CB 0.078 38.562 38.487 -0.006 0.000 1.444 50 N HN 0.537 nan 8.380 nan 0.000 0.529 51 T N -3.010 111.555 114.554 0.019 0.000 3.086 51 T HA 0.039 4.447 4.350 0.096 0.000 0.250 51 T C 0.578 175.294 174.700 0.026 0.000 1.074 51 T CA -0.301 61.811 62.100 0.021 0.000 0.988 51 T CB -0.586 68.294 68.868 0.020 0.000 0.988 51 T HN 0.277 nan 8.240 nan 0.000 0.530 52 T N 2.687 117.260 114.554 0.032 0.000 2.940 52 T HA 0.277 4.685 4.350 0.096 0.000 0.309 52 T C -2.757 171.966 174.700 0.039 0.000 1.056 52 T CA -1.409 60.712 62.100 0.035 0.000 1.137 52 T CB 0.035 68.928 68.868 0.042 0.000 0.976 52 T HN 0.047 nan 8.240 nan 0.000 0.547 53 P HA 0.080 nan 4.420 nan 0.000 0.260 53 P C -0.198 177.123 177.300 0.035 0.000 1.172 53 P CA 0.213 63.329 63.100 0.026 0.000 0.760 53 P CB 0.150 31.861 31.700 0.019 0.000 0.773 54 K N 3.213 123.636 120.400 0.039 0.000 2.469 54 K HA 0.660 5.038 4.320 0.096 0.000 0.254 54 K C -1.340 175.273 176.600 0.022 0.000 0.939 54 K CA -0.932 55.403 56.287 0.081 0.000 0.812 54 K CB 1.782 34.392 32.500 0.183 0.000 1.301 54 K HN 0.192 nan 8.250 nan 0.000 0.433 55 I N 3.134 123.712 120.570 0.012 0.000 2.436 55 I HA 0.393 4.621 4.170 0.096 0.000 0.289 55 I C -0.727 175.377 176.117 -0.022 0.000 1.010 55 I CA -1.012 60.215 61.300 -0.121 0.000 1.098 55 I CB 1.805 39.628 38.000 -0.296 0.000 1.266 55 I HN 0.513 nan 8.210 nan 0.000 0.434 56 I N 6.503 127.005 120.570 -0.112 0.000 2.411 56 I HA 0.285 4.513 4.170 0.096 0.000 0.284 56 I C -1.075 174.974 176.117 -0.114 0.000 1.012 56 I CA -0.546 60.753 61.300 -0.000 0.000 1.119 56 I CB 0.962 38.965 38.000 0.005 0.000 1.261 56 I HN 0.391 nan 8.210 nan 0.000 0.448 57 Y N 6.423 126.767 120.300 0.073 0.000 2.365 57 Y HA 0.413 5.021 4.550 0.096 0.000 0.340 57 Y C 0.425 176.345 175.900 0.034 0.000 1.016 57 Y CA -0.387 57.739 58.100 0.043 0.000 1.196 57 Y CB 0.777 39.260 38.460 0.039 0.000 1.167 57 Y HN 0.374 nan 8.280 nan 0.000 0.509 58 I N 4.741 125.390 120.570 0.132 0.000 2.325 58 I HA 0.189 4.417 4.170 0.096 0.000 0.291 58 I C -0.073 176.076 176.117 0.055 0.000 1.019 58 I CA -0.458 60.883 61.300 0.069 0.000 1.302 58 I CB 0.919 38.924 38.000 0.009 0.000 1.401 58 I HN 0.476 nan 8.210 nan 0.000 0.485 59 K N 5.917 126.342 120.400 0.042 0.000 2.367 59 K HA 0.562 4.940 4.320 0.096 0.000 0.263 59 K C 0.259 176.857 176.600 -0.004 0.000 1.000 59 K CA 0.017 56.316 56.287 0.020 0.000 0.891 59 K CB 1.143 33.658 32.500 0.025 0.000 1.117 59 K HN 0.852 nan 8.250 nan 0.000 0.443 60 G N 2.112 110.899 108.800 -0.021 0.000 2.553 60 G HA2 -0.253 3.765 3.960 0.096 0.000 0.242 60 G HA3 -0.253 3.765 3.960 0.096 0.000 0.242 60 G C -0.662 174.208 174.900 -0.050 0.000 1.277 60 G CA -0.447 44.634 45.100 -0.032 0.000 0.910 60 G HN 0.531 nan 8.290 nan 0.000 0.576 61 T N 1.066 115.593 114.554 -0.045 0.000 2.767 61 T HA 0.586 4.994 4.350 0.096 0.000 0.288 61 T C 0.428 175.103 174.700 -0.041 0.000 0.963 61 T CA 0.012 62.077 62.100 -0.057 0.000 1.019 61 T CB 0.735 69.574 68.868 -0.050 0.000 0.923 61 T HN 0.543 nan 8.240 nan 0.000 0.468 62 I N 3.465 124.005 120.570 -0.051 0.000 2.359 62 I HA 0.227 4.455 4.170 0.096 0.000 0.284 62 I C -0.122 175.987 176.117 -0.013 0.000 1.018 62 I CA -0.796 60.492 61.300 -0.019 0.000 1.173 62 I CB 1.169 39.171 38.000 0.004 0.000 1.326 62 I HN 0.488 nan 8.210 nan 0.000 0.462 63 D N 6.955 127.355 120.400 0.001 0.000 2.295 63 D HA 0.200 4.898 4.640 0.096 0.000 0.248 63 D C 0.712 177.036 176.300 0.040 0.000 1.154 63 D CA -0.242 53.766 54.000 0.014 0.000 0.857 63 D CB 1.208 42.014 40.800 0.010 0.000 1.117 63 D HN 0.329 nan 8.370 nan 0.000 0.468 64 M N 2.146 121.780 119.600 0.056 0.000 2.514 64 M HA 0.030 4.568 4.480 0.096 0.000 0.258 64 M C 0.367 176.727 176.300 0.101 0.000 1.119 64 M CA 0.300 55.647 55.300 0.077 0.000 1.111 64 M CB -0.376 32.274 32.600 0.084 0.000 1.390 64 M HN 0.326 nan 8.290 nan 0.000 0.475 65 N N 2.481 121.255 118.700 0.123 0.000 3.178 65 N HA 0.207 5.004 4.740 0.096 0.000 0.300 65 N C -0.547 175.039 175.510 0.126 0.000 1.242 65 N CA 0.119 53.293 53.050 0.208 0.000 1.192 65 N CB 0.432 39.084 38.487 0.275 0.000 1.463 65 N HN 0.128 nan 8.380 nan 0.000 0.539 66 V N -1.936 118.040 119.914 0.102 0.000 3.049 66 V HA 0.497 4.675 4.120 0.096 0.000 0.309 66 V C -0.266 175.857 176.094 0.049 0.000 1.148 66 V CA -1.249 61.080 62.300 0.047 0.000 0.990 66 V CB 2.142 33.984 31.823 0.032 0.000 1.039 66 V HN 0.131 nan 8.190 nan 0.000 0.430 67 D N 0.663 121.074 120.400 0.018 0.000 2.440 67 D HA 0.231 4.929 4.640 0.096 0.000 0.269 67 D C 0.493 176.806 176.300 0.022 0.000 1.249 67 D CA -0.154 53.859 54.000 0.021 0.000 1.055 67 D CB 0.302 41.101 40.800 -0.002 0.000 1.104 67 D HN 0.501 nan 8.370 nan 0.000 0.561 68 D N -1.373 119.039 120.400 0.020 0.000 2.348 68 D HA -0.063 4.635 4.640 0.096 0.000 0.216 68 D C 0.419 176.725 176.300 0.011 0.000 0.970 68 D CA 0.522 54.532 54.000 0.017 0.000 0.889 68 D CB -0.179 40.631 40.800 0.016 0.000 0.912 68 D HN 0.294 nan 8.370 nan 0.000 0.524 69 N N 0.183 118.887 118.700 0.007 0.000 2.235 69 N HA 0.115 4.912 4.740 0.096 0.000 0.209 69 N C 0.735 176.246 175.510 0.003 0.000 1.122 69 N CA -0.050 53.002 53.050 0.004 0.000 0.845 69 N CB 0.754 39.240 38.487 -0.000 0.000 1.004 69 N HN 0.148 nan 8.380 nan 0.000 0.499 70 L N -1.010 120.216 121.223 0.006 0.000 4.496 70 L HA -0.282 4.116 4.340 0.096 0.000 0.419 70 L C -0.276 176.594 176.870 -0.001 0.000 1.139 70 L CA 0.880 55.724 54.840 0.006 0.000 0.975 70 L CB -1.678 40.384 42.059 0.006 0.000 2.099 70 L HN 0.118 nan 8.230 nan 0.000 0.818 71 K N 1.265 121.661 120.400 -0.008 0.000 2.322 71 K HA 0.357 4.735 4.320 0.096 0.000 0.283 71 K C -2.086 174.498 176.600 -0.026 0.000 1.042 71 K CA -1.714 54.562 56.287 -0.019 0.000 0.958 71 K CB 0.561 33.046 32.500 -0.025 0.000 0.984 71 K HN -0.176 nan 8.250 nan 0.000 0.473 72 P HA 0.004 nan 4.420 nan 0.000 0.266 72 P C -0.855 176.396 177.300 -0.081 0.000 1.195 72 P CA 0.261 63.341 63.100 -0.034 0.000 0.768 72 P CB 0.495 32.177 31.700 -0.029 0.000 0.838 73 L N 2.235 123.394 121.223 -0.105 0.000 2.346 73 L HA 0.761 5.159 4.340 0.096 0.000 0.276 73 L C 0.933 177.615 176.870 -0.313 0.000 1.006 73 L CA -0.301 54.364 54.840 -0.292 0.000 0.817 73 L CB 2.114 43.889 42.059 -0.474 0.000 1.272 73 L HN 0.474 nan 8.230 nan 0.000 0.421 74 G N 0.799 109.325 108.800 -0.456 0.000 3.251 74 G HA2 0.392 4.410 3.960 0.096 0.000 0.248 74 G HA3 0.392 4.410 3.960 0.096 0.000 0.248 74 G C 0.389 174.818 174.900 -0.785 0.000 1.320 74 G CA -0.673 44.079 45.100 -0.581 0.000 0.982 74 G HN 0.563 nan 8.290 nan 0.000 0.575 75 L N -0.194 120.484 121.223 -0.909 0.000 1.990 75 L HA -0.154 4.244 4.340 0.096 0.000 0.213 75 L C 2.401 179.241 176.870 -0.049 0.000 1.072 75 L CA 1.611 56.154 54.840 -0.495 0.000 0.755 75 L CB -0.115 41.813 42.059 -0.218 0.000 0.889 75 L HN 0.408 nan 8.230 nan 0.000 0.432 76 N N -0.118 118.537 118.700 -0.076 0.000 2.453 76 N HA -0.155 4.642 4.740 0.096 0.000 0.183 76 N C 1.263 176.758 175.510 -0.025 0.000 1.041 76 N CA 1.209 54.264 53.050 0.008 0.000 0.900 76 N CB -0.301 38.181 38.487 -0.008 0.000 0.961 76 N HN 0.507 nan 8.380 nan 0.000 0.443 77 D N -0.538 119.769 120.400 -0.155 0.000 2.194 77 D HA -0.079 4.619 4.640 0.096 0.000 0.204 77 D C 1.126 177.355 176.300 -0.119 0.000 0.964 77 D CA 0.813 54.687 54.000 -0.211 0.000 0.846 77 D CB -0.002 40.553 40.800 -0.408 0.000 0.962 77 D HN 0.323 nan 8.370 nan 0.000 0.490 78 Y N 1.037 121.393 120.300 0.092 0.000 2.490 78 Y HA 0.118 4.726 4.550 0.097 0.000 0.285 78 Y C 1.149 177.127 175.900 0.131 0.000 1.117 78 Y CA -0.174 58.029 58.100 0.172 0.000 1.262 78 Y CB -0.129 38.552 38.460 0.368 0.000 1.043 78 Y HN -0.254 nan 8.280 nan 0.000 0.553 79 K N 2.293 122.905 120.400 0.353 0.000 2.484 79 K HA -0.076 4.302 4.320 0.096 0.000 0.280 79 K C -0.511 176.139 176.600 0.082 0.000 1.013 79 K CA 0.065 56.485 56.287 0.220 0.000 1.029 79 K CB 0.162 32.882 32.500 0.367 0.000 0.902 79 K HN 0.100 nan 8.250 nan 0.000 0.481 80 D N 5.080 125.466 120.400 -0.023 0.000 2.455 80 D HA 0.014 4.712 4.640 0.096 0.000 0.241 80 D C -1.484 174.877 176.300 0.100 0.000 1.138 80 D CA -1.488 52.526 54.000 0.025 0.000 0.877 80 D CB 1.042 41.835 40.800 -0.011 0.000 1.187 80 D HN 0.303 nan 8.370 nan 0.000 0.451 81 P HA -0.179 nan 4.420 nan 0.000 0.218 81 P C 0.307 177.657 177.300 0.084 0.000 1.146 81 P CA 1.296 64.440 63.100 0.074 0.000 0.813 81 P CB 0.148 31.879 31.700 0.051 0.000 0.778 82 E N -2.695 117.563 120.200 0.097 0.000 2.474 82 E HA -0.034 4.374 4.350 0.096 0.000 0.194 82 E C 0.229 176.915 176.600 0.143 0.000 1.041 82 E CA -0.301 56.158 56.400 0.097 0.000 0.874 82 E CB -0.092 29.661 29.700 0.088 0.000 0.914 82 E HN 0.277 nan 8.360 nan 0.000 0.498 83 Y N 1.692 122.024 120.300 0.054 0.000 2.304 83 Y HA 0.219 4.826 4.550 0.095 0.000 0.328 83 Y C -0.817 175.147 175.900 0.106 0.000 1.123 83 Y CA -0.437 57.717 58.100 0.089 0.000 1.218 83 Y CB 0.893 39.387 38.460 0.056 0.000 1.207 83 Y HN -0.213 nan 8.280 nan 0.000 0.495 84 D N 5.003 125.028 120.400 -0.626 0.000 2.890 84 D HA 0.123 4.820 4.640 0.096 0.000 0.233 84 D C -0.004 175.909 176.300 -0.644 0.000 1.306 84 D CA -0.564 53.131 54.000 -0.508 0.000 0.929 84 D CB 1.227 41.905 40.800 -0.203 0.000 1.512 84 D HN 0.543 nan 8.370 nan 0.000 0.568 85 L N 4.005 124.902 121.223 -0.543 0.000 2.042 85 L HA -0.027 4.371 4.340 0.096 0.000 0.210 85 L C 1.537 178.282 176.870 -0.209 0.000 1.076 85 L CA 2.353 57.009 54.840 -0.307 0.000 0.749 85 L CB -0.664 41.313 42.059 -0.136 0.000 0.893 85 L HN 0.746 nan 8.230 nan 0.000 0.432 86 D N -0.870 119.412 120.400 -0.197 0.000 2.123 86 D HA -0.247 4.450 4.640 0.096 0.000 0.196 86 D C 2.067 178.281 176.300 -0.143 0.000 0.992 86 D CA 1.776 55.675 54.000 -0.168 0.000 0.833 86 D CB -0.006 40.717 40.800 -0.127 0.000 0.954 86 D HN 0.389 nan 8.370 nan 0.000 0.455 87 K N -1.246 119.068 120.400 -0.144 0.000 2.103 87 K HA -0.133 4.245 4.320 0.096 0.000 0.204 87 K C 2.069 178.563 176.600 -0.177 0.000 1.052 87 K CA 0.712 56.909 56.287 -0.149 0.000 0.945 87 K CB -0.308 32.113 32.500 -0.132 0.000 0.722 87 K HN 0.272 nan 8.250 nan 0.000 0.443 88 Y N 2.030 122.197 120.300 -0.223 0.000 2.097 88 Y HA -0.244 4.364 4.550 0.096 0.000 0.282 88 Y C 1.871 177.716 175.900 -0.091 0.000 1.152 88 Y CA 1.484 59.524 58.100 -0.100 0.000 1.136 88 Y CB -0.237 38.299 38.460 0.125 0.000 0.975 88 Y HN -0.077 nan 8.280 nan 0.000 0.498 89 L N 0.060 121.351 121.223 0.114 0.000 2.046 89 L HA -0.260 4.138 4.340 0.096 0.000 0.208 89 L C 2.623 179.487 176.870 -0.011 0.000 1.077 89 L CA 1.790 56.663 54.840 0.056 0.000 0.747 89 L CB -0.561 41.374 42.059 -0.206 0.000 0.896 89 L HN 0.152 nan 8.230 nan 0.000 0.432 90 K N -0.040 120.286 120.400 -0.125 0.000 2.057 90 K HA -0.167 4.211 4.320 0.096 0.000 0.207 90 K C 2.165 178.612 176.600 -0.255 0.000 1.049 90 K CA 1.275 57.477 56.287 -0.142 0.000 0.931 90 K CB -0.080 32.340 32.500 -0.133 0.000 0.714 90 K HN 0.290 nan 8.250 nan 0.000 0.440 91 A N 0.097 122.608 122.820 -0.514 0.000 1.933 91 A HA -0.146 4.232 4.320 0.096 0.000 0.218 91 A C 1.074 178.057 177.584 -1.002 0.000 1.175 91 A CA 1.296 52.799 52.037 -0.890 0.000 0.628 91 A CB -0.372 17.717 19.000 -1.519 0.000 0.814 91 A HN 0.389 nan 8.150 nan 0.000 0.444 92 Y N -0.285 119.719 120.300 -0.493 0.000 2.584 92 Y HA 0.241 4.848 4.550 0.096 0.000 0.254 92 Y C 0.216 175.850 175.900 -0.443 0.000 1.177 92 Y CA -1.700 56.017 58.100 -0.638 0.000 1.216 92 Y CB -0.247 37.779 38.460 -0.723 0.000 1.172 92 Y HN 0.172 nan 8.280 nan 0.000 0.529 93 D N 2.741 122.981 120.400 -0.267 0.000 2.502 93 D HA -0.034 4.664 4.640 0.096 0.000 0.249 93 D C -1.692 174.445 176.300 -0.273 0.000 1.188 93 D CA -1.177 52.534 54.000 -0.481 0.000 0.890 93 D CB 1.396 42.125 40.800 -0.119 0.000 1.140 93 D HN 0.093 nan 8.370 nan 0.000 0.505 94 P HA -0.206 nan 4.420 nan 0.000 0.217 94 P C 1.443 178.738 177.300 -0.009 0.000 1.148 94 P CA 1.302 64.364 63.100 -0.064 0.000 0.834 94 P CB 0.120 31.783 31.700 -0.061 0.000 0.783 95 S N -1.341 114.332 115.700 -0.045 0.000 2.400 95 S HA -0.150 4.378 4.470 0.096 0.000 0.232 95 S C 1.747 176.355 174.600 0.014 0.000 1.025 95 S CA 2.211 60.407 58.200 -0.007 0.000 0.993 95 S CB -1.130 62.066 63.200 -0.007 0.000 0.808 95 S HN 0.345 nan 8.310 nan 0.000 0.478 96 T N -4.445 110.132 114.554 0.039 0.000 2.987 96 T HA 0.157 4.565 4.350 0.096 0.000 0.248 96 T C 1.537 176.315 174.700 0.129 0.000 0.997 96 T CA 0.013 62.151 62.100 0.064 0.000 1.013 96 T CB -0.687 68.217 68.868 0.059 0.000 1.077 96 T HN 0.577 nan 8.240 nan 0.000 0.483 97 W N 2.908 124.182 121.300 -0.043 0.000 2.640 97 W HA 0.327 5.045 4.660 0.096 0.000 0.268 97 W C 1.128 177.652 176.519 0.008 0.000 1.263 97 W CA 0.935 58.280 57.345 0.001 0.000 1.344 97 W CB -0.132 29.359 29.460 0.050 0.000 1.093 97 W HN 0.590 nan 8.180 nan 0.000 0.603 98 G N 1.750 110.595 108.800 0.075 0.000 2.562 98 G HA2 -0.358 3.660 3.960 0.096 0.000 0.250 98 G HA3 -0.358 3.660 3.960 0.096 0.000 0.250 98 G C 0.414 175.356 174.900 0.071 0.000 1.269 98 G CA 0.423 45.521 45.100 -0.004 0.000 0.919 98 G HN 0.230 nan 8.290 nan 0.000 0.574 99 K N 0.857 121.256 120.400 -0.002 0.000 2.372 99 K HA 0.105 4.483 4.320 0.096 0.000 0.200 99 K C 1.138 177.736 176.600 -0.003 0.000 1.022 99 K CA 0.413 56.720 56.287 0.034 0.000 1.125 99 K CB 0.182 32.682 32.500 0.000 0.000 0.855 99 K HN 0.660 nan 8.250 nan 0.000 0.524 100 K N 1.418 121.763 120.400 -0.093 0.000 2.258 100 K HA 0.079 4.456 4.320 0.096 0.000 0.264 100 K C -0.183 176.518 176.600 0.168 0.000 1.007 100 K CA -0.407 55.827 56.287 -0.087 0.000 0.941 100 K CB 0.833 33.154 32.500 -0.298 0.000 0.966 100 K HN -0.079 nan 8.250 nan 0.000 0.480 101 E N 2.209 122.478 120.200 0.115 0.000 2.415 101 E HA 0.043 4.451 4.350 0.096 0.000 0.263 101 E C -2.034 174.738 176.600 0.286 0.000 0.995 101 E CA -1.877 54.592 56.400 0.116 0.000 0.915 101 E CB 0.329 30.042 29.700 0.021 0.000 0.951 101 E HN 0.348 nan 8.360 nan 0.000 0.449 102 P HA -0.052 nan 4.420 nan 0.000 0.264 102 P C -1.198 175.946 177.300 -0.261 0.000 1.193 102 P CA 0.400 63.144 63.100 -0.594 0.000 0.763 102 P CB 0.778 31.722 31.700 -1.260 0.000 0.810 103 S N 1.410 117.086 115.700 -0.041 0.000 2.625 103 S HA 0.864 5.392 4.470 0.096 0.000 0.271 103 S C -0.077 174.664 174.600 0.235 0.000 1.161 103 S CA -0.162 58.120 58.200 0.137 0.000 0.820 103 S CB 1.500 64.839 63.200 0.231 0.000 1.137 103 S HN 0.851 nan 8.310 nan 0.000 0.470 104 G N 0.622 109.537 108.800 0.192 0.000 2.587 104 G HA2 -0.097 3.921 3.960 0.096 0.000 0.212 104 G HA3 -0.097 3.921 3.960 0.096 0.000 0.212 104 G C 0.524 175.519 174.900 0.160 0.000 1.327 104 G CA 0.241 45.449 45.100 0.180 0.000 0.898 104 G HN 1.381 nan 8.290 nan 0.000 0.551 105 T N 0.616 115.244 114.554 0.124 0.000 2.652 105 T HA -0.153 4.255 4.350 0.096 0.000 0.267 105 T C 2.404 177.200 174.700 0.160 0.000 1.039 105 T CA 2.235 64.400 62.100 0.109 0.000 1.153 105 T CB -0.300 68.607 68.868 0.066 0.000 0.863 105 T HN 0.510 nan 8.240 nan 0.000 0.428 106 Q N 0.449 120.350 119.800 0.169 0.000 2.079 106 Q HA -0.075 4.323 4.340 0.096 0.000 0.200 106 Q C 2.433 178.754 176.000 0.535 0.000 0.974 106 Q CA 1.378 57.364 55.803 0.305 0.000 0.840 106 Q CB -0.465 28.350 28.738 0.128 0.000 0.898 106 Q HN 0.524 nan 8.270 nan 0.000 0.430 107 E N 1.349 121.829 120.200 0.466 0.000 2.077 107 E HA -0.173 4.235 4.350 0.096 0.000 0.193 107 E C 1.633 178.377 176.600 0.239 0.000 0.989 107 E CA 1.488 58.107 56.400 0.365 0.000 0.800 107 E CB -0.007 29.693 29.700 -0.000 0.000 0.746 107 E HN 0.387 nan 8.360 nan 0.000 0.452 108 E N -0.184 120.122 120.200 0.177 0.000 2.077 108 E HA -0.182 4.226 4.350 0.096 0.000 0.193 108 E C 2.017 178.678 176.600 0.102 0.000 0.989 108 E CA 1.042 57.510 56.400 0.114 0.000 0.800 108 E CB -0.226 29.531 29.700 0.095 0.000 0.746 108 E HN 0.401 nan 8.360 nan 0.000 0.452 109 A N 1.475 124.390 122.820 0.160 0.000 1.930 109 A HA -0.169 4.208 4.320 0.096 0.000 0.217 109 A C 2.102 179.703 177.584 0.028 0.000 1.175 109 A CA 1.144 53.266 52.037 0.142 0.000 0.627 109 A CB -0.361 18.788 19.000 0.248 0.000 0.815 109 A HN 0.052 nan 8.150 nan 0.000 0.443 110 R N -0.272 120.291 120.500 0.104 0.000 2.075 110 R HA -0.100 4.298 4.340 0.096 0.000 0.232 110 R C 2.325 178.474 176.300 -0.251 0.000 1.126 110 R CA 1.411 57.362 56.100 -0.249 0.000 0.963 110 R CB -0.424 29.912 30.300 0.060 0.000 0.858 110 R HN 0.433 nan 8.270 nan 0.000 0.435 111 A N 1.361 124.144 122.820 -0.061 0.000 1.908 111 A HA -0.180 4.198 4.320 0.096 0.000 0.218 111 A C 2.214 179.737 177.584 -0.102 0.000 1.181 111 A CA 1.433 53.436 52.037 -0.056 0.000 0.627 111 A CB -0.466 18.534 19.000 0.001 0.000 0.818 111 A HN 0.356 nan 8.150 nan 0.000 0.445 112 R N -0.326 120.112 120.500 -0.104 0.000 2.081 112 R HA -0.075 4.322 4.340 0.096 0.000 0.235 112 R C 2.540 178.723 176.300 -0.195 0.000 1.131 112 R CA 1.505 57.544 56.100 -0.102 0.000 0.960 112 R CB -0.455 29.812 30.300 -0.056 0.000 0.856 112 R HN 0.526 nan 8.270 nan 0.000 0.436 113 S N 1.085 116.539 115.700 -0.410 0.000 2.359 113 S HA -0.233 4.294 4.470 0.096 0.000 0.224 113 S C 1.913 176.146 174.600 -0.612 0.000 1.035 113 S CA 1.265 58.992 58.200 -0.788 0.000 1.018 113 S CB -0.251 61.862 63.200 -1.813 0.000 0.876 113 S HN 0.385 nan 8.310 nan 0.000 0.448 114 Q N 1.240 120.791 119.800 -0.414 0.000 2.096 114 Q HA -0.171 4.226 4.340 0.096 0.000 0.204 114 Q C 1.832 177.858 176.000 0.042 0.000 0.982 114 Q CA 1.373 57.172 55.803 -0.006 0.000 0.850 114 Q CB -0.145 28.589 28.738 -0.007 0.000 0.901 114 Q HN 0.483 nan 8.270 nan 0.000 0.422 115 K N 0.065 120.454 120.400 -0.019 0.000 2.147 115 K HA -0.101 4.277 4.320 0.096 0.000 0.205 115 K C 1.843 178.455 176.600 0.020 0.000 1.049 115 K CA 1.158 57.456 56.287 0.018 0.000 0.936 115 K CB -0.054 32.448 32.500 0.002 0.000 0.722 115 K HN 0.261 nan 8.250 nan 0.000 0.446 116 N N 1.329 120.030 118.700 0.002 0.000 2.120 116 N HA -0.216 4.581 4.740 0.096 0.000 0.188 116 N C 1.823 177.331 175.510 -0.004 0.000 1.024 116 N CA 1.240 54.326 53.050 0.060 0.000 0.852 116 N CB -0.229 38.335 38.487 0.129 0.000 1.003 116 N HN 0.337 nan 8.380 nan 0.000 0.424 117 Q N 1.108 120.763 119.800 -0.241 0.000 2.079 117 Q HA -0.079 4.319 4.340 0.096 0.000 0.200 117 Q C 2.002 177.833 176.000 -0.282 0.000 0.974 117 Q CA 1.206 56.570 55.803 -0.732 0.000 0.840 117 Q CB 0.056 28.363 28.738 -0.717 0.000 0.898 117 Q HN 0.228 nan 8.270 nan 0.000 0.430 118 K N -0.029 120.355 120.400 -0.026 0.000 2.074 118 K HA -0.211 4.167 4.320 0.096 0.000 0.209 118 K C 1.907 178.508 176.600 0.001 0.000 1.048 118 K CA 1.343 57.664 56.287 0.056 0.000 0.926 118 K CB -0.302 32.317 32.500 0.198 0.000 0.713 118 K HN 0.304 nan 8.250 nan 0.000 0.444 119 A N 1.348 124.179 122.820 0.017 0.000 1.978 119 A HA -0.173 4.205 4.320 0.096 0.000 0.220 119 A C 1.971 179.577 177.584 0.037 0.000 1.170 119 A CA 1.384 53.443 52.037 0.036 0.000 0.636 119 A CB -0.302 18.731 19.000 0.055 0.000 0.810 119 A HN 0.257 nan 8.150 nan 0.000 0.448 120 R N -0.837 119.681 120.500 0.030 0.000 2.105 120 R HA 0.026 4.424 4.340 0.096 0.000 0.214 120 R C 2.164 178.477 176.300 0.021 0.000 1.091 120 R CA 1.572 57.712 56.100 0.066 0.000 1.007 120 R CB -1.427 28.983 30.300 0.183 0.000 0.912 120 R HN 0.636 nan 8.270 nan 0.000 0.450 121 V N -1.715 118.153 119.914 -0.076 0.000 2.878 121 V HA 0.230 4.407 4.120 0.096 0.000 0.250 121 V C 1.260 177.324 176.094 -0.050 0.000 1.075 121 V CA 0.359 62.592 62.300 -0.112 0.000 1.096 121 V CB -0.273 31.348 31.823 -0.338 0.000 0.724 121 V HN 0.039 nan 8.190 nan 0.000 0.467 122 M N 1.467 121.042 119.600 -0.042 0.000 2.157 122 M HA 0.625 5.163 4.480 0.096 0.000 0.354 122 M C -1.382 174.956 176.300 0.063 0.000 1.170 122 M CA -0.153 55.177 55.300 0.050 0.000 1.060 122 M CB 1.532 34.182 32.600 0.084 0.000 1.615 122 M HN 0.110 nan 8.290 nan 0.000 0.460 123 V N 4.527 124.492 119.914 0.086 0.000 2.686 123 V HA 0.362 4.539 4.120 0.096 0.000 0.306 123 V C -1.161 174.918 176.094 -0.025 0.000 1.065 123 V CA -0.852 61.454 62.300 0.010 0.000 0.894 123 V CB 2.418 34.224 31.823 -0.028 0.000 1.004 123 V HN 0.763 nan 8.190 nan 0.000 0.424 124 D N 4.474 124.848 120.400 -0.043 0.000 2.256 124 D HA 0.415 5.113 4.640 0.096 0.000 0.250 124 D C -0.270 175.968 176.300 -0.103 0.000 1.093 124 D CA -0.160 53.813 54.000 -0.045 0.000 0.882 124 D CB 1.373 42.161 40.800 -0.020 0.000 1.185 124 D HN 0.164 nan 8.370 nan 0.000 0.437 125 I N 4.584 125.097 120.570 -0.095 0.000 2.304 125 I HA 0.236 4.464 4.170 0.096 0.000 0.291 125 I C -2.006 174.081 176.117 -0.050 0.000 1.018 125 I CA -2.541 58.691 61.300 -0.115 0.000 1.260 125 I CB 0.644 38.580 38.000 -0.106 0.000 1.390 125 I HN 0.043 nan 8.210 nan 0.000 0.475 126 P HA 0.216 nan 4.420 nan 0.000 0.276 126 P C -0.361 176.940 177.300 0.003 0.000 1.261 126 P CA -0.467 62.622 63.100 -0.019 0.000 0.800 126 P CB 0.881 32.566 31.700 -0.025 0.000 1.066 127 A N 1.215 124.046 122.820 0.017 0.000 2.520 127 A HA 0.086 4.464 4.320 0.096 0.000 0.235 127 A C 0.605 178.208 177.584 0.032 0.000 1.065 127 A CA 0.031 52.089 52.037 0.034 0.000 0.764 127 A CB -1.080 17.942 19.000 0.036 0.000 1.002 127 A HN 0.749 nan 8.150 nan 0.000 0.502 128 N N 0.052 118.778 118.700 0.043 0.000 2.681 128 N HA -0.124 4.674 4.740 0.096 0.000 0.259 128 N C -0.684 174.845 175.510 0.032 0.000 1.066 128 N CA 1.488 54.562 53.050 0.039 0.000 0.717 128 N CB -1.566 36.939 38.487 0.030 0.000 0.885 128 N HN 0.713 nan 8.380 nan 0.000 0.547 129 T N 0.569 115.144 114.554 0.035 0.000 2.881 129 T HA 0.428 4.836 4.350 0.096 0.000 0.290 129 T C 0.046 174.759 174.700 0.022 0.000 1.000 129 T CA -0.330 61.780 62.100 0.017 0.000 0.978 129 T CB 2.182 71.050 68.868 -0.000 0.000 0.997 129 T HN 0.047 nan 8.240 nan 0.000 0.443 130 T N 3.816 118.362 114.554 -0.015 0.000 2.779 130 T HA 0.609 5.017 4.350 0.096 0.000 0.280 130 T C -0.187 174.468 174.700 -0.075 0.000 0.987 130 T CA -0.474 61.605 62.100 -0.034 0.000 0.966 130 T CB 0.335 69.158 68.868 -0.075 0.000 0.933 130 T HN 0.427 nan 8.240 nan 0.000 0.442 131 I N 4.154 124.709 120.570 -0.026 0.000 2.418 131 I HA 0.585 4.813 4.170 0.096 0.000 0.287 131 I C -0.288 175.815 176.117 -0.023 0.000 1.008 131 I CA -1.140 60.152 61.300 -0.013 0.000 1.104 131 I CB 1.568 39.631 38.000 0.104 0.000 1.264 131 I HN 0.360 nan 8.210 nan 0.000 0.438 132 V N 2.038 121.896 119.914 -0.094 0.000 2.925 132 V HA 0.843 5.021 4.120 0.096 0.000 0.311 132 V C 0.175 176.258 176.094 -0.019 0.000 1.104 132 V CA -0.736 61.519 62.300 -0.075 0.000 0.954 132 V CB 1.514 33.267 31.823 -0.117 0.000 1.022 132 V HN 0.757 nan 8.190 nan 0.000 0.427 133 G N 1.695 110.481 108.800 -0.024 0.000 2.380 133 G HA2 0.463 4.481 3.960 0.096 0.000 0.262 133 G HA3 0.463 4.481 3.960 0.096 0.000 0.262 133 G C 0.005 174.936 174.900 0.052 0.000 1.243 133 G CA -0.205 44.888 45.100 -0.012 0.000 0.865 133 G HN 0.911 nan 8.290 nan 0.000 0.513 134 S N 0.893 116.645 115.700 0.086 0.000 2.513 134 S HA 0.655 5.183 4.470 0.096 0.000 0.276 134 S C 1.024 175.633 174.600 0.016 0.000 1.254 134 S CA 0.582 58.830 58.200 0.081 0.000 1.053 134 S CB 0.929 64.173 63.200 0.072 0.000 0.958 134 S HN 1.769 nan 8.310 nan 0.000 0.491 135 G N 2.651 111.452 108.800 0.002 0.000 2.598 135 G HA2 -0.271 3.747 3.960 0.096 0.000 0.244 135 G HA3 -0.271 3.747 3.960 0.096 0.000 0.244 135 G C 0.615 175.499 174.900 -0.027 0.000 1.302 135 G CA 0.200 45.290 45.100 -0.017 0.000 0.903 135 G HN 1.139 nan 8.290 nan 0.000 0.575 136 T N -2.420 112.116 114.554 -0.030 0.000 3.054 136 T HA 0.255 4.663 4.350 0.096 0.000 0.255 136 T C 1.097 175.773 174.700 -0.041 0.000 1.035 136 T CA 1.076 63.156 62.100 -0.034 0.000 0.941 136 T CB -0.043 68.810 68.868 -0.026 0.000 1.026 136 T HN 1.373 nan 8.240 nan 0.000 0.533 137 N N 1.073 119.746 118.700 -0.045 0.000 2.299 137 N HA 0.332 5.130 4.740 0.096 0.000 0.246 137 N C -0.040 175.426 175.510 -0.073 0.000 1.254 137 N CA -0.464 52.553 53.050 -0.054 0.000 0.879 137 N CB 0.226 38.689 38.487 -0.040 0.000 1.214 137 N HN 0.399 nan 8.380 nan 0.000 0.510 138 A N 1.007 123.776 122.820 -0.086 0.000 2.454 138 A HA 0.439 4.817 4.320 0.096 0.000 0.260 138 A C -0.067 177.404 177.584 -0.189 0.000 1.106 138 A CA 0.073 52.042 52.037 -0.113 0.000 0.780 138 A CB 0.228 19.169 19.000 -0.099 0.000 1.044 138 A HN 0.340 nan 8.150 nan 0.000 0.498 139 K N 1.502 121.782 120.400 -0.200 0.000 2.464 139 K HA 0.590 4.968 4.320 0.096 0.000 0.253 139 K C -1.587 174.831 176.600 -0.304 0.000 0.933 139 K CA -0.716 55.410 56.287 -0.269 0.000 0.801 139 K CB 2.707 35.100 32.500 -0.178 0.000 1.271 139 K HN 0.347 nan 8.250 nan 0.000 0.430 140 V N 2.873 122.509 119.914 -0.463 0.000 2.378 140 V HA 0.307 4.485 4.120 0.096 0.000 0.288 140 V C -0.696 175.272 176.094 -0.210 0.000 1.016 140 V CA -0.856 61.222 62.300 -0.369 0.000 0.840 140 V CB 1.592 33.030 31.823 -0.642 0.000 0.994 140 V HN 0.464 nan 8.190 nan 0.000 0.431 141 V N 4.182 124.038 119.914 -0.095 0.000 2.384 141 V HA 0.727 4.905 4.120 0.096 0.000 0.287 141 V C 1.157 177.258 176.094 0.011 0.000 1.020 141 V CA 0.570 62.847 62.300 -0.039 0.000 0.850 141 V CB 0.846 32.646 31.823 -0.038 0.000 0.987 141 V HN 1.125 nan 8.190 nan 0.000 0.436 142 G N 3.935 112.761 108.800 0.042 0.000 2.205 142 G HA2 -0.185 3.833 3.960 0.096 0.000 0.261 142 G HA3 -0.185 3.833 3.960 0.096 0.000 0.261 142 G C 0.609 175.536 174.900 0.044 0.000 0.980 142 G CA 0.031 45.168 45.100 0.062 0.000 0.632 142 G HN 1.340 nan 8.290 nan 0.000 0.533 143 G N -0.396 108.442 108.800 0.064 0.000 2.476 143 G HA2 0.475 4.493 3.960 0.096 0.000 0.269 143 G HA3 0.475 4.493 3.960 0.096 0.000 0.269 143 G C -0.264 174.707 174.900 0.119 0.000 1.195 143 G CA 0.211 45.371 45.100 0.101 0.000 0.843 143 G HN 0.628 nan 8.290 nan 0.000 0.545 144 N N 0.517 119.316 118.700 0.166 0.000 2.573 144 N HA 0.310 5.107 4.740 0.096 0.000 0.262 144 N C -0.978 174.746 175.510 0.357 0.000 1.029 144 N CA -0.667 52.502 53.050 0.200 0.000 0.882 144 N CB 0.578 39.176 38.487 0.185 0.000 1.204 144 N HN 0.134 nan 8.380 nan 0.000 0.519 145 F N 1.887 121.891 119.950 0.091 0.000 2.456 145 F HA 0.209 4.796 4.527 0.100 0.000 0.358 145 F C 0.784 176.609 175.800 0.042 0.000 1.095 145 F CA -0.433 57.613 58.000 0.077 0.000 1.216 145 F CB 1.034 40.093 39.000 0.098 0.000 1.125 145 F HN 0.464 nan 8.300 nan 0.000 0.549 146 Q N 4.005 123.916 119.800 0.184 0.000 2.333 146 Q HA 0.607 5.005 4.340 0.096 0.000 0.267 146 Q C -1.435 174.606 176.000 0.068 0.000 1.012 146 Q CA -0.563 55.306 55.803 0.110 0.000 0.824 146 Q CB 1.333 30.121 28.738 0.084 0.000 1.290 146 Q HN 0.643 nan 8.270 nan 0.000 0.449 147 I N 4.521 125.129 120.570 0.064 0.000 2.390 147 I HA 0.259 4.487 4.170 0.096 0.000 0.283 147 I C 0.299 176.435 176.117 0.031 0.000 1.016 147 I CA -0.374 60.954 61.300 0.047 0.000 1.151 147 I CB 1.288 39.327 38.000 0.065 0.000 1.293 147 I HN 0.624 nan 8.210 nan 0.000 0.458 148 K N 2.918 123.332 120.400 0.023 0.000 2.355 148 K HA 0.151 4.529 4.320 0.096 0.000 0.198 148 K C 0.798 177.410 176.600 0.020 0.000 1.039 148 K CA 0.058 56.353 56.287 0.015 0.000 1.075 148 K CB 0.582 33.088 32.500 0.011 0.000 0.870 148 K HN 0.696 nan 8.250 nan 0.000 0.540 149 S N 0.431 116.149 115.700 0.030 0.000 2.694 149 S HA 0.224 4.752 4.470 0.096 0.000 0.278 149 S C -0.480 174.161 174.600 0.068 0.000 1.152 149 S CA -0.875 57.350 58.200 0.042 0.000 1.010 149 S CB 1.425 64.647 63.200 0.035 0.000 1.104 149 S HN 0.059 nan 8.310 nan 0.000 0.547 150 D N -0.319 120.134 120.400 0.089 0.000 2.163 150 D HA 0.445 5.143 4.640 0.096 0.000 0.248 150 D C -0.755 175.628 176.300 0.137 0.000 1.035 150 D CA 0.014 54.100 54.000 0.144 0.000 0.872 150 D CB 0.395 41.297 40.800 0.168 0.000 1.183 150 D HN 0.658 nan 8.370 nan 0.000 0.445 151 N N 2.333 121.146 118.700 0.189 0.000 2.682 151 N HA -0.136 4.662 4.740 0.096 0.000 0.269 151 N C -2.065 173.526 175.510 0.135 0.000 1.193 151 N CA 0.393 53.539 53.050 0.160 0.000 0.660 151 N CB -0.919 37.621 38.487 0.089 0.000 0.905 151 N HN 0.146 nan 8.380 nan 0.000 0.558 152 V N 3.872 123.886 119.914 0.167 0.000 2.623 152 V HA 0.592 4.770 4.120 0.096 0.000 0.304 152 V C 0.423 176.635 176.094 0.196 0.000 1.054 152 V CA -0.628 61.760 62.300 0.146 0.000 0.882 152 V CB 1.946 33.840 31.823 0.118 0.000 1.002 152 V HN 0.320 nan 8.190 nan 0.000 0.424 153 I N 5.532 126.206 120.570 0.173 0.000 2.433 153 I HA 0.566 4.794 4.170 0.096 0.000 0.292 153 I C -0.815 175.363 176.117 0.101 0.000 1.001 153 I CA -0.439 60.974 61.300 0.189 0.000 1.119 153 I CB 1.872 40.003 38.000 0.218 0.000 1.289 153 I HN 0.424 nan 8.210 nan 0.000 0.438 154 I N 6.615 127.227 120.570 0.070 0.000 2.468 154 I HA 0.499 4.727 4.170 0.096 0.000 0.285 154 I C -0.560 175.543 176.117 -0.024 0.000 1.039 154 I CA -0.532 60.825 61.300 0.096 0.000 1.074 154 I CB 1.554 39.696 38.000 0.237 0.000 1.228 154 I HN 0.526 nan 8.210 nan 0.000 0.436 155 R N 3.654 124.124 120.500 -0.050 0.000 2.740 155 R HA 0.397 4.795 4.340 0.096 0.000 0.273 155 R C -0.200 176.055 176.300 -0.075 0.000 0.998 155 R CA -1.159 54.867 56.100 -0.124 0.000 0.900 155 R CB 1.457 31.610 30.300 -0.245 0.000 1.223 155 R HN 0.630 nan 8.270 nan 0.000 0.466 156 N N 0.560 119.220 118.700 -0.067 0.000 2.747 156 N HA -0.169 4.629 4.740 0.096 0.000 0.249 156 N C -1.477 173.964 175.510 -0.115 0.000 1.107 156 N CA 0.716 53.724 53.050 -0.070 0.000 0.707 156 N CB -0.804 37.641 38.487 -0.070 0.000 1.054 156 N HN 0.548 nan 8.380 nan 0.000 0.555 157 I N 0.242 120.707 120.570 -0.174 0.000 2.509 157 I HA 0.228 4.456 4.170 0.096 0.000 0.293 157 I C 0.413 176.271 176.117 -0.433 0.000 1.020 157 I CA -0.770 60.324 61.300 -0.344 0.000 1.088 157 I CB 1.839 39.518 38.000 -0.535 0.000 1.267 157 I HN 0.099 nan 8.210 nan 0.000 0.430 158 E N 5.935 125.879 120.200 -0.426 0.000 2.044 158 E HA 0.296 4.704 4.350 0.096 0.000 0.282 158 E C -1.410 174.884 176.600 -0.510 0.000 1.031 158 E CA -0.541 55.622 56.400 -0.396 0.000 0.824 158 E CB 0.571 30.128 29.700 -0.239 0.000 1.076 158 E HN 0.312 nan 8.360 nan 0.000 0.395 159 F N 3.437 123.093 119.950 -0.490 0.000 2.424 159 F HA 0.217 4.801 4.527 0.096 0.000 0.356 159 F C 0.621 176.273 175.800 -0.247 0.000 1.110 159 F CA -0.211 57.572 58.000 -0.361 0.000 1.161 159 F CB 1.100 39.895 39.000 -0.340 0.000 1.115 159 F HN 0.329 nan 8.300 nan 0.000 0.507 160 Q N 1.886 121.665 119.800 -0.035 0.000 2.333 160 Q HA 0.250 4.648 4.340 0.096 0.000 0.267 160 Q C -0.889 175.132 176.000 0.035 0.000 1.012 160 Q CA -1.062 54.721 55.803 -0.034 0.000 0.824 160 Q CB 1.985 30.687 28.738 -0.059 0.000 1.290 160 Q HN 0.597 nan 8.270 nan 0.000 0.449 161 D N 1.693 122.123 120.400 0.051 0.000 2.956 161 D HA -0.186 4.512 4.640 0.096 0.000 0.240 161 D C -1.079 175.374 176.300 0.254 0.000 1.141 161 D CA 0.688 54.793 54.000 0.176 0.000 0.820 161 D CB -0.550 40.343 40.800 0.156 0.000 0.988 161 D HN 0.683 nan 8.370 nan 0.000 0.417 162 A N 2.970 125.956 122.820 0.277 0.000 2.797 162 A HA 0.345 4.723 4.320 0.096 0.000 0.296 162 A C -0.353 177.477 177.584 0.410 0.000 1.580 162 A CA -0.287 51.921 52.037 0.286 0.000 1.277 162 A CB -0.210 18.940 19.000 0.250 0.000 1.101 162 A HN 0.422 nan 8.150 nan 0.000 0.562 163 Y N 2.052 122.439 120.300 0.146 0.000 2.328 163 Y HA 0.417 5.027 4.550 0.099 0.000 0.337 163 Y C -0.327 175.560 175.900 -0.021 0.000 1.008 163 Y CA -0.904 57.178 58.100 -0.029 0.000 1.129 163 Y CB 1.166 39.486 38.460 -0.233 0.000 1.185 163 Y HN 0.594 nan 8.280 nan 0.000 0.476 164 D N 4.659 124.927 120.400 -0.221 0.000 2.329 164 D HA 0.076 4.774 4.640 0.096 0.000 0.232 164 D C -0.126 176.002 176.300 -0.286 0.000 1.088 164 D CA -0.146 53.836 54.000 -0.030 0.000 0.835 164 D CB 0.665 41.368 40.800 -0.163 0.000 1.078 164 D HN 0.656 nan 8.370 nan 0.000 0.495 165 Y N 2.424 122.657 120.300 -0.112 0.000 2.571 165 Y HA 0.038 4.650 4.550 0.104 0.000 0.294 165 Y C 0.464 175.856 175.900 -0.846 0.000 1.141 165 Y CA 0.611 58.434 58.100 -0.462 0.000 1.308 165 Y CB 0.024 38.050 38.460 -0.723 0.000 1.002 165 Y HN 0.296 nan 8.280 nan 0.000 0.551 166 F N -0.429 119.562 119.950 0.068 0.000 2.564 166 F HA 0.395 4.981 4.527 0.098 0.000 0.329 166 F C -2.610 173.110 175.800 -0.132 0.000 1.458 166 F CA -3.219 54.739 58.000 -0.071 0.000 1.117 166 F CB 0.104 38.988 39.000 -0.193 0.000 1.383 166 F HN -0.229 nan 8.300 nan 0.000 0.571 167 P HA -0.050 nan 4.420 nan 0.000 0.266 167 P C -0.346 177.140 177.300 0.310 0.000 1.195 167 P CA 0.164 63.211 63.100 -0.089 0.000 0.768 167 P CB 0.702 32.090 31.700 -0.519 0.000 0.838 168 Q N 3.124 123.101 119.800 0.295 0.000 2.241 168 Q HA 0.164 4.561 4.340 0.096 0.000 0.254 168 Q C -1.033 175.166 176.000 0.330 0.000 0.917 168 Q CA -0.708 55.288 55.803 0.322 0.000 0.919 168 Q CB 0.927 29.742 28.738 0.129 0.000 1.237 168 Q HN 0.568 nan 8.270 nan 0.000 0.434 169 W N 5.402 126.687 121.300 -0.026 0.000 2.322 169 W HA 0.220 4.931 4.660 0.086 0.000 0.307 169 W C -1.180 175.179 176.519 -0.268 0.000 1.220 169 W CA -0.323 56.688 57.345 -0.555 0.000 1.210 169 W CB 1.156 30.184 29.460 -0.720 0.000 1.223 169 W HN 0.656 nan 8.180 nan 0.000 0.511 170 D N 8.716 128.465 120.400 -1.084 0.000 2.440 170 D HA 0.213 4.911 4.640 0.096 0.000 0.252 170 D C -1.494 174.000 176.300 -1.343 0.000 1.180 170 D CA -2.381 51.061 54.000 -0.930 0.000 0.894 170 D CB 1.965 42.478 40.800 -0.479 0.000 1.111 170 D HN 0.130 nan 8.370 nan 0.000 0.544 171 P HA -0.069 nan 4.420 nan 0.000 0.226 171 P C 1.006 178.095 177.300 -0.352 0.000 1.153 171 P CA 0.857 63.541 63.100 -0.693 0.000 0.777 171 P CB 0.121 31.764 31.700 -0.094 0.000 0.794 172 T N -5.096 109.265 114.554 -0.321 0.000 3.060 172 T HA 0.055 4.463 4.350 0.096 0.000 0.249 172 T C 0.615 175.207 174.700 -0.180 0.000 1.079 172 T CA -0.108 61.880 62.100 -0.187 0.000 1.013 172 T CB -0.700 68.085 68.868 -0.139 0.000 0.975 172 T HN -0.164 nan 8.240 nan 0.000 0.518 173 D N 2.016 122.263 120.400 -0.255 0.000 2.435 173 D HA 0.470 5.168 4.640 0.096 0.000 0.230 173 D C 0.827 177.047 176.300 -0.133 0.000 1.215 173 D CA 1.097 54.983 54.000 -0.190 0.000 0.947 173 D CB -0.340 40.325 40.800 -0.225 0.000 1.048 173 D HN 0.710 nan 8.370 nan 0.000 0.512 174 G N 2.310 111.064 108.800 -0.076 0.000 2.746 174 G HA2 -0.204 3.814 3.960 0.096 0.000 0.685 174 G HA3 -0.204 3.814 3.960 0.096 0.000 0.685 174 G C 0.976 175.861 174.900 -0.024 0.000 1.350 174 G CA -0.021 45.061 45.100 -0.031 0.000 0.837 174 G HN 0.679 nan 8.290 nan 0.000 0.564 175 S N -1.399 114.304 115.700 0.006 0.000 2.447 175 S HA 0.076 4.603 4.470 0.096 0.000 0.233 175 S C 1.876 176.498 174.600 0.038 0.000 1.006 175 S CA 1.972 60.181 58.200 0.016 0.000 0.957 175 S CB -0.130 63.084 63.200 0.023 0.000 0.773 175 S HN 2.264 nan 8.310 nan 0.000 0.507 176 S N -0.127 115.611 115.700 0.062 0.000 2.754 176 S HA 0.607 5.135 4.470 0.096 0.000 0.247 176 S C 0.819 175.527 174.600 0.180 0.000 1.031 176 S CA -0.125 58.152 58.200 0.128 0.000 1.014 176 S CB -0.207 63.084 63.200 0.152 0.000 0.918 176 S HN 1.435 nan 8.310 nan 0.000 0.519 177 G N 1.405 110.207 108.800 0.002 0.000 2.829 177 G HA2 -0.063 3.954 3.960 0.096 0.000 0.628 177 G HA3 -0.063 3.954 3.960 0.096 0.000 0.628 177 G C -1.128 173.657 174.900 -0.193 0.000 1.412 177 G CA -0.550 44.376 45.100 -0.290 0.000 0.864 177 G HN 0.554 nan 8.290 nan 0.000 0.544 178 N N -1.328 117.078 118.700 -0.489 0.000 2.710 178 N HA 0.434 5.232 4.740 0.096 0.000 0.257 178 N C -1.349 174.085 175.510 -0.128 0.000 1.327 178 N CA -0.584 52.418 53.050 -0.081 0.000 0.861 178 N CB 1.326 39.797 38.487 -0.026 0.000 1.532 178 N HN 0.556 nan 8.380 nan 0.000 0.499 179 W N 0.830 122.273 121.300 0.238 0.000 2.365 179 W HA 0.476 5.184 4.660 0.080 0.000 0.316 179 W C 0.397 176.921 176.519 0.007 0.000 1.164 179 W CA -0.332 57.138 57.345 0.207 0.000 1.204 179 W CB 0.718 30.317 29.460 0.231 0.000 1.213 179 W HN 0.121 nan 8.180 nan 0.000 0.539 180 N N 1.714 120.522 118.700 0.179 0.000 2.238 180 N HA 0.469 5.266 4.740 0.096 0.000 0.302 180 N C -1.099 174.392 175.510 -0.032 0.000 1.072 180 N CA -0.580 52.487 53.050 0.029 0.000 0.792 180 N CB 2.301 40.773 38.487 -0.025 0.000 1.425 180 N HN 0.219 nan 8.380 nan 0.000 0.478 181 S N 0.503 116.139 115.700 -0.107 0.000 2.715 181 S HA 0.351 4.878 4.470 0.096 0.000 0.307 181 S C 0.724 175.180 174.600 -0.240 0.000 1.119 181 S CA -0.466 57.614 58.200 -0.200 0.000 0.937 181 S CB 2.166 65.211 63.200 -0.257 0.000 1.150 181 S HN 0.437 nan 8.310 nan 0.000 0.521 182 Q N -0.322 119.198 119.800 -0.468 0.000 2.378 182 Q HA 0.184 4.582 4.340 0.096 0.000 0.216 182 Q C -0.959 174.751 176.000 -0.483 0.000 0.892 182 Q CA 0.703 56.169 55.803 -0.562 0.000 0.931 182 Q CB 0.260 28.537 28.738 -0.768 0.000 1.086 182 Q HN 0.619 nan 8.270 nan 0.000 0.528 183 Y N 1.301 121.617 120.300 0.027 0.000 2.331 183 Y HA 0.308 4.915 4.550 0.095 0.000 0.338 183 Y C 0.218 176.160 175.900 0.070 0.000 0.992 183 Y CA -1.513 56.618 58.100 0.052 0.000 1.121 183 Y CB 0.880 39.378 38.460 0.062 0.000 1.184 183 Y HN -0.145 nan 8.280 nan 0.000 0.469 184 D N 1.206 121.723 120.400 0.196 0.000 2.387 184 D HA 0.178 4.875 4.640 0.096 0.000 0.255 184 D C 0.232 176.584 176.300 0.087 0.000 1.081 184 D CA -0.444 53.620 54.000 0.106 0.000 0.994 184 D CB 0.971 41.793 40.800 0.037 0.000 1.127 184 D HN 0.548 nan 8.370 nan 0.000 0.513 185 N N -0.480 118.215 118.700 -0.008 0.000 2.135 185 N HA 0.023 4.821 4.740 0.096 0.000 0.186 185 N C 0.063 175.446 175.510 -0.212 0.000 1.027 185 N CA 0.839 53.846 53.050 -0.072 0.000 0.849 185 N CB 0.182 38.657 38.487 -0.020 0.000 1.002 185 N HN 0.325 nan 8.380 nan 0.000 0.425 186 I N 0.101 120.544 120.570 -0.212 0.000 2.499 186 I HA 0.226 4.454 4.170 0.096 0.000 0.288 186 I C -1.067 175.030 176.117 -0.032 0.000 1.048 186 I CA -0.558 60.669 61.300 -0.123 0.000 1.062 186 I CB 2.341 40.223 38.000 -0.196 0.000 1.238 186 I HN -0.130 nan 8.210 nan 0.000 0.426 187 T N 6.796 121.375 114.554 0.041 0.000 2.791 187 T HA 0.550 4.958 4.350 0.096 0.000 0.288 187 T C -0.073 174.655 174.700 0.046 0.000 0.999 187 T CA -0.294 61.834 62.100 0.046 0.000 0.952 187 T CB 0.913 69.819 68.868 0.064 0.000 0.938 187 T HN 0.273 nan 8.240 nan 0.000 0.444 188 I N 4.104 124.692 120.570 0.030 0.000 2.287 188 I HA 0.250 4.477 4.170 0.096 0.000 0.290 188 I C 0.422 176.539 176.117 0.000 0.000 1.069 188 I CA -0.571 60.737 61.300 0.013 0.000 1.237 188 I CB 0.300 38.292 38.000 -0.013 0.000 1.418 188 I HN 0.425 nan 8.210 nan 0.000 0.481 189 N N 5.495 124.198 118.700 0.006 0.000 2.955 189 N HA 0.257 5.055 4.740 0.096 0.000 0.242 189 N C 0.778 176.277 175.510 -0.018 0.000 1.123 189 N CA 0.298 53.346 53.050 -0.003 0.000 0.949 189 N CB 0.716 39.209 38.487 0.011 0.000 1.214 189 N HN 0.814 nan 8.380 nan 0.000 0.504 190 G N 1.353 110.128 108.800 -0.042 0.000 2.184 190 G HA2 -0.229 3.789 3.960 0.096 0.000 0.264 190 G HA3 -0.229 3.789 3.960 0.096 0.000 0.264 190 G C 0.567 175.439 174.900 -0.047 0.000 0.975 190 G CA 0.079 45.146 45.100 -0.056 0.000 0.642 190 G HN 0.824 nan 8.290 nan 0.000 0.536 191 G N -0.060 108.722 108.800 -0.030 0.000 2.554 191 G HA2 0.614 4.631 3.960 0.096 0.000 0.238 191 G HA3 0.614 4.631 3.960 0.096 0.000 0.238 191 G C 0.334 175.219 174.900 -0.026 0.000 1.259 191 G CA 1.209 46.306 45.100 -0.004 0.000 0.843 191 G HN 1.519 nan 8.290 nan 0.000 0.582 192 T N -2.102 112.467 114.554 0.026 0.000 2.903 192 T HA 0.496 4.903 4.350 0.096 0.000 0.299 192 T C -0.401 174.384 174.700 0.141 0.000 1.093 192 T CA -0.792 61.315 62.100 0.011 0.000 1.002 192 T CB 1.269 70.155 68.868 0.030 0.000 1.127 192 T HN 0.895 nan 8.240 nan 0.000 0.488 193 H N -0.439 118.763 119.070 0.219 0.000 2.740 193 H HA -0.087 4.527 4.556 0.097 0.000 0.327 193 H C -0.778 174.661 175.328 0.185 0.000 1.077 193 H CA 0.551 56.727 56.048 0.212 0.000 1.088 193 H CB -1.552 28.311 29.762 0.168 0.000 1.619 193 H HN 0.641 nan 8.280 nan 0.000 0.386 194 I N 0.872 121.603 120.570 0.268 0.000 2.545 194 I HA 0.281 4.509 4.170 0.096 0.000 0.292 194 I C -0.556 175.779 176.117 0.363 0.000 1.040 194 I CA -0.680 60.777 61.300 0.262 0.000 1.068 194 I CB 1.510 39.612 38.000 0.170 0.000 1.251 194 I HN 0.266 nan 8.210 nan 0.000 0.424 195 W N 8.225 129.616 121.300 0.151 0.000 2.475 195 W HA 0.650 5.368 4.660 0.096 0.000 0.320 195 W C -1.615 174.996 176.519 0.153 0.000 1.022 195 W CA -1.281 56.158 57.345 0.157 0.000 1.240 195 W CB 1.076 30.633 29.460 0.162 0.000 1.328 195 W HN 0.193 nan 8.180 nan 0.000 0.439 196 I N 6.022 126.712 120.570 0.200 0.000 2.354 196 I HA 0.232 4.460 4.170 0.096 0.000 0.286 196 I C -0.683 175.372 176.117 -0.103 0.000 1.007 196 I CA -0.362 60.962 61.300 0.040 0.000 1.167 196 I CB 1.450 39.539 38.000 0.150 0.000 1.320 196 I HN 0.327 nan 8.210 nan 0.000 0.458 197 D N 3.697 123.905 120.400 -0.321 0.000 2.879 197 D HA 0.393 5.091 4.640 0.096 0.000 0.236 197 D C -0.328 175.906 176.300 -0.111 0.000 1.171 197 D CA -0.361 53.447 54.000 -0.320 0.000 0.868 197 D CB 0.860 41.133 40.800 -0.878 0.000 1.598 197 D HN 0.552 nan 8.370 nan 0.000 0.497 198 H N 0.465 119.501 119.070 -0.058 0.000 2.713 198 H HA -0.196 4.419 4.556 0.098 0.000 0.311 198 H C -0.675 174.594 175.328 -0.100 0.000 1.175 198 H CA 0.816 56.835 56.048 -0.048 0.000 1.143 198 H CB -1.487 28.221 29.762 -0.091 0.000 1.434 198 H HN 0.301 nan 8.280 nan 0.000 0.418 199 C N -0.317 118.940 119.300 -0.071 0.000 2.399 199 C HA 0.625 5.143 4.460 0.096 0.000 0.348 199 C C 0.955 175.707 174.990 -0.397 0.000 1.183 199 C CA -0.373 58.494 59.018 -0.251 0.000 2.023 199 C CB 1.844 29.391 27.740 -0.322 0.000 2.361 199 C HN 0.527 nan 8.230 nan 0.000 0.521 200 T N 1.660 115.886 114.554 -0.547 0.000 2.856 200 T HA 0.654 5.062 4.350 0.096 0.000 0.283 200 T C -1.137 173.065 174.700 -0.830 0.000 1.008 200 T CA -0.014 61.795 62.100 -0.484 0.000 0.997 200 T CB 0.548 69.294 68.868 -0.203 0.000 0.992 200 T HN 0.392 nan 8.240 nan 0.000 0.454 201 F N 3.603 123.332 119.950 -0.369 0.000 2.536 201 F HA 0.560 5.143 4.527 0.095 0.000 0.322 201 F C 0.346 175.841 175.800 -0.509 0.000 1.144 201 F CA -0.956 56.826 58.000 -0.364 0.000 0.924 201 F CB 1.477 40.236 39.000 -0.402 0.000 1.181 201 F HN 0.641 nan 8.300 nan 0.000 0.438 202 N N -0.808 117.697 118.700 -0.324 0.000 3.039 202 N HA 0.359 5.156 4.740 0.096 0.000 0.257 202 N C -1.102 174.266 175.510 -0.237 0.000 1.497 202 N CA -0.870 51.903 53.050 -0.462 0.000 0.861 202 N CB 0.913 38.886 38.487 -0.857 0.000 1.479 202 N HN 0.147 nan 8.380 nan 0.000 0.547 203 D N -0.883 119.400 120.400 -0.196 0.000 2.358 203 D HA 0.269 4.967 4.640 0.096 0.000 0.224 203 D C 1.140 177.444 176.300 0.006 0.000 1.123 203 D CA 0.826 54.739 54.000 -0.145 0.000 0.833 203 D CB -0.386 40.303 40.800 -0.186 0.000 0.946 203 D HN 0.848 nan 8.370 nan 0.000 0.505 204 G N 1.078 109.863 108.800 -0.026 0.000 2.634 204 G HA2 -0.364 3.654 3.960 0.096 0.000 0.309 204 G HA3 -0.364 3.654 3.960 0.096 0.000 0.309 204 G C 1.061 175.984 174.900 0.040 0.000 1.265 204 G CA 0.476 45.578 45.100 0.004 0.000 0.998 204 G HN 0.265 nan 8.290 nan 0.000 0.551 205 S N 0.927 116.644 115.700 0.030 0.000 2.593 205 S HA 0.205 4.733 4.470 0.096 0.000 0.217 205 S C 1.193 175.819 174.600 0.042 0.000 0.966 205 S CA 0.617 58.834 58.200 0.028 0.000 0.914 205 S CB 0.052 63.250 63.200 -0.002 0.000 0.776 205 S HN 0.496 nan 8.310 nan 0.000 0.523 206 R N 2.058 122.612 120.500 0.089 0.000 2.983 206 R HA 0.236 4.633 4.340 0.096 0.000 0.300 206 R C -2.906 173.568 176.300 0.289 0.000 1.367 206 R CA -1.596 54.588 56.100 0.141 0.000 1.564 206 R CB 0.738 31.084 30.300 0.077 0.000 1.314 206 R HN 0.227 nan 8.270 nan 0.000 0.622 207 P HA 0.024 nan 4.420 nan 0.000 0.272 207 P C -0.207 177.227 177.300 0.224 0.000 1.240 207 P CA -0.167 63.117 63.100 0.308 0.000 0.791 207 P CB 0.967 32.827 31.700 0.266 0.000 0.978 208 D N -0.147 120.352 120.400 0.166 0.000 2.309 208 D HA -0.119 4.579 4.640 0.096 0.000 0.212 208 D C 1.788 178.024 176.300 -0.106 0.000 0.968 208 D CA 1.397 55.401 54.000 0.005 0.000 0.882 208 D CB -0.499 40.248 40.800 -0.089 0.000 0.918 208 D HN 0.416 nan 8.370 nan 0.000 0.503 209 S N -0.479 115.129 115.700 -0.154 0.000 2.515 209 S HA -0.098 4.430 4.470 0.096 0.000 0.231 209 S C 1.772 176.346 174.600 -0.044 0.000 0.987 209 S CA 1.185 59.316 58.200 -0.116 0.000 0.936 209 S CB -0.494 62.639 63.200 -0.111 0.000 0.766 209 S HN 0.309 nan 8.310 nan 0.000 0.528 210 T N -1.936 112.617 114.554 -0.002 0.000 3.086 210 T HA 0.307 4.714 4.350 0.096 0.000 0.250 210 T C 0.495 175.209 174.700 0.022 0.000 1.074 210 T CA -0.195 61.914 62.100 0.015 0.000 0.988 210 T CB 0.035 68.925 68.868 0.038 0.000 0.988 210 T HN 0.208 nan 8.240 nan 0.000 0.530 211 S N 3.276 118.986 115.700 0.016 0.000 2.508 211 S HA 0.581 5.108 4.470 0.096 0.000 0.284 211 S C -2.388 172.155 174.600 -0.096 0.000 1.192 211 S CA -1.638 56.575 58.200 0.021 0.000 1.070 211 S CB 0.966 64.204 63.200 0.063 0.000 1.004 211 S HN 0.260 nan 8.310 nan 0.000 0.493 212 P HA 0.301 nan 4.420 nan 0.000 0.275 212 P C -1.189 175.819 177.300 -0.486 0.000 1.266 212 P CA -0.535 62.345 63.100 -0.367 0.000 0.793 212 P CB 0.523 31.899 31.700 -0.540 0.000 1.074 213 K N 0.248 120.388 120.400 -0.433 0.000 2.185 213 K HA 0.434 4.812 4.320 0.096 0.000 0.269 213 K C -0.909 175.444 176.600 -0.412 0.000 0.987 213 K CA -0.350 55.747 56.287 -0.316 0.000 0.865 213 K CB 0.741 33.186 32.500 -0.091 0.000 1.090 213 K HN 0.373 nan 8.250 nan 0.000 0.450 214 Y N 1.582 121.802 120.300 -0.133 0.000 2.364 214 Y HA 0.173 4.785 4.550 0.103 0.000 0.340 214 Y C -0.355 175.486 175.900 -0.098 0.000 0.975 214 Y CA -1.288 56.657 58.100 -0.258 0.000 1.089 214 Y CB 0.844 38.953 38.460 -0.584 0.000 1.192 214 Y HN 0.520 nan 8.280 nan 0.000 0.454 215 Y N 0.308 120.706 120.300 0.163 0.000 4.079 215 Y HA -0.213 4.395 4.550 0.096 0.000 0.223 215 Y C 1.505 177.471 175.900 0.109 0.000 1.155 215 Y CA 0.774 58.881 58.100 0.013 0.000 1.805 215 Y CB -1.916 36.339 38.460 -0.342 0.000 1.571 215 Y HN 0.983 nan 8.280 nan 0.000 0.654 216 G N -1.038 107.903 108.800 0.235 0.000 2.162 216 G HA2 -0.322 3.695 3.960 0.096 0.000 0.260 216 G HA3 -0.322 3.695 3.960 0.096 0.000 0.260 216 G C 0.273 175.302 174.900 0.215 0.000 0.976 216 G CA 0.265 45.475 45.100 0.184 0.000 0.655 216 G HN 0.411 nan 8.290 nan 0.000 0.533 217 R N -0.072 120.616 120.500 0.313 0.000 2.637 217 R HA 0.455 4.853 4.340 0.096 0.000 0.291 217 R C 0.183 176.677 176.300 0.324 0.000 0.963 217 R CA -1.029 55.308 56.100 0.395 0.000 0.901 217 R CB 1.428 32.134 30.300 0.677 0.000 1.160 217 R HN 0.252 nan 8.270 nan 0.000 0.457 218 K N 1.807 122.333 120.400 0.210 0.000 2.472 218 K HA -0.100 4.278 4.320 0.096 0.000 0.280 218 K C -0.498 176.121 176.600 0.032 0.000 1.028 218 K CA 0.224 56.547 56.287 0.060 0.000 1.045 218 K CB 0.194 32.709 32.500 0.025 0.000 0.902 218 K HN 0.398 nan 8.250 nan 0.000 0.478 219 Y N 4.651 124.685 120.300 -0.444 0.000 2.517 219 Y HA 0.059 4.668 4.550 0.098 0.000 0.341 219 Y C -0.366 175.173 175.900 -0.601 0.000 1.247 219 Y CA -0.292 57.328 58.100 -0.800 0.000 1.774 219 Y CB -0.233 37.678 38.460 -0.915 0.000 1.641 219 Y HN 0.532 nan 8.280 nan 0.000 0.457 220 Q N 3.809 123.337 119.800 -0.453 0.000 2.323 220 Q HA 0.095 4.492 4.340 0.096 0.000 0.257 220 Q C 0.109 175.713 176.000 -0.661 0.000 1.022 220 Q CA 0.397 55.974 55.803 -0.377 0.000 0.919 220 Q CB 0.183 28.866 28.738 -0.092 0.000 1.220 220 Q HN 0.648 nan 8.270 nan 0.000 0.427 221 H N 2.923 121.581 119.070 -0.687 0.000 2.553 221 H HA 0.123 4.733 4.556 0.091 0.000 0.265 221 H C -0.280 174.562 175.328 -0.810 0.000 0.964 221 H CA 0.345 55.789 56.048 -1.007 0.000 1.156 221 H CB 0.468 29.229 29.762 -1.669 0.000 1.411 221 H HN 0.640 nan 8.280 nan 0.000 0.558 222 H N -0.802 118.175 119.070 -0.155 0.000 2.670 222 H HA 0.221 4.823 4.556 0.077 0.000 0.361 222 H C -0.054 175.253 175.328 -0.034 0.000 1.169 222 H CA -0.642 55.386 56.048 -0.034 0.000 1.198 222 H CB 2.269 32.048 29.762 0.029 0.000 1.700 222 H HN 0.039 nan 8.280 nan 0.000 0.542 223 D N -0.068 120.449 120.400 0.194 0.000 3.519 223 D HA 0.300 4.998 4.640 0.096 0.000 0.203 223 D C 0.733 177.171 176.300 0.229 0.000 1.117 223 D CA 0.038 54.108 54.000 0.116 0.000 1.295 223 D CB 0.149 40.972 40.800 0.038 0.000 0.943 223 D HN 0.585 nan 8.370 nan 0.000 0.220 224 G N -1.116 107.773 108.800 0.149 0.000 2.557 224 G HA2 0.354 4.372 3.960 0.096 0.000 0.292 224 G HA3 0.354 4.372 3.960 0.096 0.000 0.292 224 G C 0.022 174.901 174.900 -0.037 0.000 1.237 224 G CA -0.011 45.151 45.100 0.104 0.000 0.978 224 G HN 0.397 nan 8.290 nan 0.000 0.498 225 Q N -1.430 118.246 119.800 -0.206 0.000 2.525 225 Q HA 0.128 4.526 4.340 0.096 0.000 0.203 225 Q C 0.525 176.293 176.000 -0.386 0.000 0.947 225 Q CA 0.917 56.504 55.803 -0.360 0.000 0.881 225 Q CB 0.490 28.983 28.738 -0.408 0.000 1.049 225 Q HN 0.606 nan 8.270 nan 0.000 0.600 226 T N 0.431 114.813 114.554 -0.288 0.000 2.991 226 T HA 0.436 4.844 4.350 0.096 0.000 0.347 226 T C -1.128 173.606 174.700 0.057 0.000 1.122 226 T CA -0.862 61.130 62.100 -0.180 0.000 1.062 226 T CB 1.126 69.883 68.868 -0.186 0.000 1.043 226 T HN -0.164 nan 8.240 nan 0.000 0.491 227 D N 2.098 122.534 120.400 0.060 0.000 2.228 227 D HA 0.742 5.440 4.640 0.096 0.000 0.247 227 D C -0.547 175.854 176.300 0.168 0.000 0.995 227 D CA -0.417 53.670 54.000 0.145 0.000 0.903 227 D CB 1.975 42.812 40.800 0.061 0.000 1.205 227 D HN 0.850 nan 8.370 nan 0.000 0.459 228 A N 0.557 123.522 122.820 0.242 0.000 2.398 228 A HA 0.639 5.017 4.320 0.096 0.000 0.301 228 A C -0.640 176.986 177.584 0.070 0.000 1.041 228 A CA -0.536 51.548 52.037 0.080 0.000 0.711 228 A CB 1.680 20.614 19.000 -0.110 0.000 1.240 228 A HN 0.328 nan 8.150 nan 0.000 0.420 229 S N 1.498 117.202 115.700 0.008 0.000 2.671 229 S HA 0.604 5.132 4.470 0.096 0.000 0.277 229 S C -0.777 173.798 174.600 -0.042 0.000 1.165 229 S CA -0.395 57.803 58.200 -0.002 0.000 0.822 229 S CB 0.826 64.032 63.200 0.010 0.000 1.150 229 S HN 1.098 nan 8.310 nan 0.000 0.479 230 N N 1.036 119.706 118.700 -0.050 0.000 2.714 230 N HA -0.165 4.633 4.740 0.096 0.000 0.253 230 N C 0.639 176.090 175.510 -0.099 0.000 1.024 230 N CA 1.639 54.648 53.050 -0.070 0.000 0.726 230 N CB -1.725 36.733 38.487 -0.048 0.000 0.908 230 N HN 1.646 nan 8.380 nan 0.000 0.542 231 G N -2.146 106.572 108.800 -0.136 0.000 2.159 231 G HA2 -0.152 3.866 3.960 0.096 0.000 0.256 231 G HA3 -0.152 3.866 3.960 0.096 0.000 0.256 231 G C 0.383 175.158 174.900 -0.208 0.000 0.977 231 G CA 0.756 45.747 45.100 -0.181 0.000 0.652 231 G HN 1.361 nan 8.290 nan 0.000 0.531 232 A N -0.387 122.325 122.820 -0.180 0.000 2.587 232 A HA 0.466 4.844 4.320 0.096 0.000 0.235 232 A C 0.493 177.878 177.584 -0.332 0.000 1.044 232 A CA 1.417 53.332 52.037 -0.204 0.000 0.754 232 A CB 0.184 19.087 19.000 -0.162 0.000 0.968 232 A HN 1.076 nan 8.150 nan 0.000 0.509 233 N N -0.072 118.394 118.700 -0.390 0.000 2.446 233 N HA 0.436 5.234 4.740 0.096 0.000 0.272 233 N C -1.805 173.344 175.510 -0.601 0.000 1.127 233 N CA -0.318 52.314 53.050 -0.696 0.000 0.896 233 N CB 0.606 38.505 38.487 -0.980 0.000 1.658 233 N HN 0.608 nan 8.380 nan 0.000 0.483 234 Y N -0.001 120.093 120.300 -0.343 0.000 2.984 234 Y HA -0.146 4.462 4.550 0.097 0.000 0.132 234 Y C -0.747 175.137 175.900 -0.026 0.000 1.924 234 Y CA 0.133 58.130 58.100 -0.172 0.000 0.976 234 Y CB -1.933 36.319 38.460 -0.346 0.000 1.560 234 Y HN 0.390 nan 8.280 nan 0.000 0.353 235 I N 0.753 121.419 120.570 0.160 0.000 2.582 235 I HA 0.553 4.781 4.170 0.096 0.000 0.292 235 I C -0.038 176.232 176.117 0.255 0.000 1.066 235 I CA -0.721 60.670 61.300 0.153 0.000 1.053 235 I CB 2.487 40.477 38.000 -0.017 0.000 1.241 235 I HN 0.197 nan 8.210 nan 0.000 0.421 236 T N 6.836 121.577 114.554 0.313 0.000 2.812 236 T HA 0.591 4.999 4.350 0.096 0.000 0.282 236 T C -0.413 174.544 174.700 0.428 0.000 0.990 236 T CA -0.535 61.788 62.100 0.371 0.000 0.960 236 T CB 1.075 70.141 68.868 0.331 0.000 0.948 236 T HN 0.366 nan 8.240 nan 0.000 0.438 237 M N 3.539 123.328 119.600 0.315 0.000 2.078 237 M HA 0.478 5.016 4.480 0.096 0.000 0.320 237 M C -0.279 176.098 176.300 0.129 0.000 0.969 237 M CA -0.710 54.746 55.300 0.260 0.000 0.929 237 M CB 1.536 34.293 32.600 0.261 0.000 1.504 237 M HN 0.660 nan 8.290 nan 0.000 0.419 238 S N 1.235 116.985 115.700 0.084 0.000 2.548 238 S HA 0.647 5.175 4.470 0.096 0.000 0.286 238 S C -0.383 174.167 174.600 -0.083 0.000 1.098 238 S CA -0.663 57.421 58.200 -0.193 0.000 0.930 238 S CB 1.078 64.118 63.200 -0.266 0.000 1.070 238 S HN 0.823 nan 8.310 nan 0.000 0.480 239 Y N -0.324 119.829 120.300 -0.245 0.000 3.825 239 Y HA -0.222 4.386 4.550 0.097 0.000 0.221 239 Y C 0.130 175.832 175.900 -0.330 0.000 1.195 239 Y CA 0.568 58.441 58.100 -0.379 0.000 1.699 239 Y CB -2.185 35.721 38.460 -0.924 0.000 1.531 239 Y HN 0.737 nan 8.280 nan 0.000 0.640 240 N N 0.133 118.781 118.700 -0.088 0.000 2.492 240 N HA 0.274 5.072 4.740 0.096 0.000 0.289 240 N C -0.915 174.558 175.510 -0.062 0.000 1.133 240 N CA -0.516 52.480 53.050 -0.089 0.000 0.961 240 N CB 1.124 39.549 38.487 -0.103 0.000 1.186 240 N HN 0.121 nan 8.380 nan 0.000 0.493 241 Y N 2.329 122.497 120.300 -0.220 0.000 2.388 241 Y HA 0.326 4.936 4.550 0.100 0.000 0.328 241 Y C -1.396 174.443 175.900 -0.102 0.000 0.963 241 Y CA -1.439 56.599 58.100 -0.103 0.000 1.240 241 Y CB -0.293 38.168 38.460 0.002 0.000 1.118 241 Y HN 0.365 nan 8.280 nan 0.000 0.484 242 Y N 5.948 126.295 120.300 0.079 0.000 2.326 242 Y HA 0.471 5.077 4.550 0.094 0.000 0.337 242 Y C -0.074 175.796 175.900 -0.050 0.000 1.023 242 Y CA -0.238 57.831 58.100 -0.052 0.000 1.143 242 Y CB 0.716 39.117 38.460 -0.099 0.000 1.183 242 Y HN 0.682 nan 8.280 nan 0.000 0.485 243 H N -0.579 118.408 119.070 -0.138 0.000 3.046 243 H HA 0.428 5.042 4.556 0.095 0.000 0.363 243 H C -1.351 173.846 175.328 -0.218 0.000 1.203 243 H CA -1.579 54.361 56.048 -0.181 0.000 1.169 243 H CB 1.477 31.012 29.762 -0.378 0.000 1.851 243 H HN 0.535 nan 8.280 nan 0.000 0.546 244 D N 1.184 121.482 120.400 -0.171 0.000 2.956 244 D HA -0.234 4.464 4.640 0.096 0.000 0.240 244 D C -0.896 174.694 176.300 -1.183 0.000 1.141 244 D CA 1.771 55.427 54.000 -0.574 0.000 0.820 244 D CB -1.313 39.469 40.800 -0.030 0.000 0.988 244 D HN 0.920 nan 8.370 nan 0.000 0.417 245 H N -1.193 116.992 119.070 -1.476 0.000 3.068 245 H HA 0.193 4.853 4.556 0.173 0.000 0.342 245 H C 0.037 175.150 175.328 -0.358 0.000 1.284 245 H CA -0.589 54.982 56.048 -0.795 0.000 1.181 245 H CB 1.714 31.252 29.762 -0.373 0.000 1.898 245 H HN -0.141 nan 8.280 nan 0.000 0.540 246 D N 1.873 122.011 120.400 -0.437 0.000 2.196 246 D HA 0.008 4.706 4.640 0.096 0.000 0.228 246 D C -0.389 175.865 176.300 -0.077 0.000 1.028 246 D CA 0.808 54.740 54.000 -0.112 0.000 0.924 246 D CB 0.384 41.144 40.800 -0.068 0.000 1.025 246 D HN 0.507 nan 8.370 nan 0.000 0.438 247 K N 0.681 121.039 120.400 -0.070 0.000 2.268 247 K HA 0.197 4.575 4.320 0.096 0.000 0.276 247 K C 0.538 177.231 176.600 0.155 0.000 1.080 247 K CA -0.231 56.065 56.287 0.016 0.000 0.910 247 K CB 1.913 34.410 32.500 -0.006 0.000 1.163 247 K HN -0.060 nan 8.250 nan 0.000 0.465 248 S N 2.044 117.747 115.700 0.006 0.000 2.327 248 S HA 0.024 4.552 4.470 0.096 0.000 0.213 248 S C 0.314 174.795 174.600 -0.199 0.000 1.032 248 S CA 0.611 58.754 58.200 -0.095 0.000 0.960 248 S CB 0.284 63.376 63.200 -0.180 0.000 0.900 248 S HN 0.474 nan 8.310 nan 0.000 0.469 249 S N 0.768 116.296 115.700 -0.287 0.000 2.721 249 S HA 0.523 5.051 4.470 0.096 0.000 0.264 249 S C -1.059 173.212 174.600 -0.549 0.000 1.161 249 S CA -0.504 57.450 58.200 -0.410 0.000 1.113 249 S CB 1.144 64.011 63.200 -0.555 0.000 1.079 249 S HN 0.409 nan 8.310 nan 0.000 0.479 250 I N 3.943 124.330 120.570 -0.306 0.000 2.330 250 I HA 0.411 4.639 4.170 0.096 0.000 0.289 250 I C -1.229 174.899 176.117 0.019 0.000 1.001 250 I CA -0.496 60.679 61.300 -0.209 0.000 1.193 250 I CB 0.747 38.689 38.000 -0.096 0.000 1.345 250 I HN 0.416 nan 8.210 nan 0.000 0.461 251 F N 4.373 124.313 119.950 -0.017 0.000 2.332 251 F HA 0.627 5.220 4.527 0.109 0.000 0.368 251 F C 0.796 176.592 175.800 -0.006 0.000 1.110 251 F CA -1.699 56.293 58.000 -0.014 0.000 1.087 251 F CB 0.984 39.982 39.000 -0.004 0.000 1.235 251 F HN 0.615 nan 8.300 nan 0.000 0.470 252 G N 1.683 110.591 108.800 0.179 0.000 3.436 252 G HA2 -0.034 3.983 3.960 0.096 0.000 0.685 252 G HA3 -0.034 3.983 3.960 0.096 0.000 0.685 252 G C 0.395 175.341 174.900 0.077 0.000 1.039 252 G CA -0.196 44.984 45.100 0.134 0.000 0.879 252 G HN 0.961 nan 8.290 nan 0.000 0.478 253 S N -0.224 115.508 115.700 0.054 0.000 2.524 253 S HA 0.638 5.165 4.470 0.096 0.000 0.216 253 S C 0.931 175.532 174.600 0.002 0.000 0.987 253 S CA 1.023 59.230 58.200 0.012 0.000 0.909 253 S CB 0.712 63.915 63.200 0.005 0.000 0.781 253 S HN 2.102 nan 8.310 nan 0.000 0.521 254 S N -0.246 115.480 115.700 0.045 0.000 2.543 254 S HA 0.378 4.906 4.470 0.096 0.000 0.273 254 S C -0.763 173.916 174.600 0.131 0.000 1.152 254 S CA -0.547 57.679 58.200 0.043 0.000 0.910 254 S CB 1.274 64.488 63.200 0.025 0.000 1.105 254 S HN 0.037 nan 8.310 nan 0.000 0.465 255 D N 2.287 122.728 120.400 0.068 0.000 2.218 255 D HA -0.022 4.675 4.640 0.096 0.000 0.204 255 D C 1.575 177.997 176.300 0.204 0.000 0.976 255 D CA 1.329 55.386 54.000 0.096 0.000 0.853 255 D CB 0.020 40.817 40.800 -0.004 0.000 0.939 255 D HN 0.452 nan 8.370 nan 0.000 0.481 256 S N -0.053 115.717 115.700 0.117 0.000 2.489 256 S HA 0.011 4.539 4.470 0.096 0.000 0.228 256 S C 0.967 175.592 174.600 0.041 0.000 0.995 256 S CA 0.245 58.489 58.200 0.073 0.000 0.934 256 S CB 0.173 63.388 63.200 0.025 0.000 0.771 256 S HN 0.205 nan 8.310 nan 0.000 0.522 257 K N 2.930 123.357 120.400 0.045 0.000 2.480 257 K HA 0.097 4.474 4.320 0.096 0.000 0.241 257 K C 1.058 177.447 176.600 -0.351 0.000 1.261 257 K CA -0.006 56.227 56.287 -0.089 0.000 1.193 257 K CB -0.160 32.303 32.500 -0.062 0.000 1.598 257 K HN 0.354 nan 8.250 nan 0.000 0.278 258 T N -3.040 111.319 114.554 -0.325 0.000 2.977 258 T HA -0.172 4.236 4.350 0.096 0.000 0.271 258 T C 1.905 176.266 174.700 -0.565 0.000 1.105 258 T CA 1.342 63.112 62.100 -0.550 0.000 1.116 258 T CB -0.161 68.595 68.868 -0.187 0.000 0.878 258 T HN 0.329 nan 8.240 nan 0.000 0.509 259 S N 1.374 116.846 115.700 -0.380 0.000 2.507 259 S HA -0.092 4.436 4.470 0.096 0.000 0.235 259 S C 1.360 175.745 174.600 -0.359 0.000 0.988 259 S CA 0.678 58.698 58.200 -0.299 0.000 0.944 259 S CB -0.412 62.670 63.200 -0.196 0.000 0.762 259 S HN 0.372 nan 8.310 nan 0.000 0.526 260 D N 1.756 121.847 120.400 -0.516 0.000 2.312 260 D HA 0.066 4.764 4.640 0.096 0.000 0.211 260 D C 0.241 176.266 176.300 -0.458 0.000 0.964 260 D CA 0.531 54.258 54.000 -0.455 0.000 0.877 260 D CB -0.548 40.034 40.800 -0.363 0.000 0.924 260 D HN 0.410 nan 8.370 nan 0.000 0.515 261 D N -0.604 119.421 120.400 -0.625 0.000 2.493 261 D HA 0.190 4.888 4.640 0.096 0.000 0.240 261 D C 1.489 177.648 176.300 -0.234 0.000 1.142 261 D CA 1.214 55.029 54.000 -0.308 0.000 0.872 261 D CB 0.500 41.156 40.800 -0.240 0.000 1.173 261 D HN 0.260 nan 8.370 nan 0.000 0.467 262 G N 2.925 111.603 108.800 -0.203 0.000 2.179 262 G HA2 -0.279 3.739 3.960 0.096 0.000 0.260 262 G HA3 -0.279 3.739 3.960 0.096 0.000 0.260 262 G C 0.581 175.257 174.900 -0.374 0.000 0.977 262 G CA 0.832 45.777 45.100 -0.257 0.000 0.641 262 G HN 0.586 nan 8.290 nan 0.000 0.533 263 K N -1.212 118.961 120.400 -0.378 0.000 2.082 263 K HA 0.796 5.174 4.320 0.096 0.000 0.246 263 K C 1.006 177.325 176.600 -0.469 0.000 1.061 263 K CA -0.754 55.246 56.287 -0.479 0.000 0.952 263 K CB 0.625 32.891 32.500 -0.390 0.000 1.513 263 K HN 0.403 nan 8.250 nan 0.000 0.631 264 L N 0.388 121.341 121.223 -0.450 0.000 3.737 264 L HA -0.263 4.135 4.340 0.096 0.000 0.418 264 L C -0.780 175.791 176.870 -0.498 0.000 1.216 264 L CA 0.490 55.100 54.840 -0.383 0.000 0.915 264 L CB -1.666 40.285 42.059 -0.180 0.000 1.834 264 L HN 0.449 nan 8.230 nan 0.000 0.943 265 K N 1.296 121.223 120.400 -0.787 0.000 2.278 265 K HA 0.553 4.931 4.320 0.096 0.000 0.289 265 K C -0.052 176.151 176.600 -0.662 0.000 1.080 265 K CA 0.117 55.691 56.287 -1.188 0.000 0.934 265 K CB 0.571 31.769 32.500 -2.169 0.000 1.093 265 K HN 0.224 nan 8.250 nan 0.000 0.459 266 I N 1.698 122.155 120.570 -0.187 0.000 2.582 266 I HA 0.199 4.426 4.170 0.096 0.000 0.292 266 I C -0.311 176.074 176.117 0.447 0.000 1.066 266 I CA -0.747 60.591 61.300 0.063 0.000 1.053 266 I CB 2.507 40.315 38.000 -0.319 0.000 1.241 266 I HN 0.338 nan 8.210 nan 0.000 0.421 267 T N 6.734 121.569 114.554 0.469 0.000 2.779 267 T HA 0.604 5.012 4.350 0.096 0.000 0.280 267 T C -0.393 174.518 174.700 0.352 0.000 0.987 267 T CA -0.459 61.935 62.100 0.490 0.000 0.966 267 T CB 0.907 70.090 68.868 0.525 0.000 0.933 267 T HN 0.262 nan 8.240 nan 0.000 0.442 268 L N 5.284 126.683 121.223 0.293 0.000 2.319 268 L HA 0.596 4.994 4.340 0.096 0.000 0.281 268 L C -0.284 176.599 176.870 0.022 0.000 1.005 268 L CA -0.940 54.024 54.840 0.205 0.000 0.828 268 L CB 0.760 42.999 42.059 0.299 0.000 1.227 268 L HN 0.849 nan 8.230 nan 0.000 0.415 269 H N -0.681 118.273 119.070 -0.193 0.000 2.930 269 H HA 0.471 5.085 4.556 0.097 0.000 0.371 269 H C -0.304 174.786 175.328 -0.396 0.000 1.169 269 H CA -0.939 54.770 56.048 -0.565 0.000 1.157 269 H CB 0.961 29.929 29.762 -1.323 0.000 1.789 269 H HN 0.598 nan 8.280 nan 0.000 0.547 270 H N -0.711 118.117 119.070 -0.404 0.000 2.861 270 H HA -0.194 4.420 4.556 0.096 0.000 0.289 270 H C -0.580 174.485 175.328 -0.439 0.000 1.176 270 H CA 0.989 56.712 56.048 -0.542 0.000 1.146 270 H CB -1.440 27.565 29.762 -1.260 0.000 1.330 270 H HN 0.722 nan 8.280 nan 0.000 0.379 271 N N 1.041 119.629 118.700 -0.187 0.000 2.524 271 N HA 0.280 5.077 4.740 0.096 0.000 0.283 271 N C 0.359 175.751 175.510 -0.197 0.000 1.142 271 N CA -0.480 52.474 53.050 -0.160 0.000 0.984 271 N CB 1.421 39.852 38.487 -0.094 0.000 1.155 271 N HN 0.326 nan 8.380 nan 0.000 0.467 272 R N 1.652 122.036 120.500 -0.193 0.000 2.445 272 R HA 0.297 4.695 4.340 0.096 0.000 0.308 272 R C -1.381 174.844 176.300 -0.126 0.000 0.961 272 R CA -0.492 55.565 56.100 -0.071 0.000 0.862 272 R CB 0.540 30.819 30.300 -0.035 0.000 1.144 272 R HN 0.510 nan 8.270 nan 0.000 0.447 273 Y N 3.487 123.824 120.300 0.062 0.000 2.447 273 Y HA 0.305 4.907 4.550 0.088 0.000 0.325 273 Y C -0.193 175.792 175.900 0.142 0.000 0.976 273 Y CA -0.682 57.489 58.100 0.119 0.000 1.280 273 Y CB 1.450 39.901 38.460 -0.015 0.000 1.104 273 Y HN 0.343 nan 8.280 nan 0.000 0.486 274 K N 3.306 123.921 120.400 0.358 0.000 2.323 274 K HA 0.343 4.721 4.320 0.096 0.000 0.259 274 K C -0.354 176.384 176.600 0.231 0.000 0.947 274 K CA -0.487 55.973 56.287 0.288 0.000 0.819 274 K CB 0.557 33.279 32.500 0.370 0.000 1.109 274 K HN 0.692 nan 8.250 nan 0.000 0.429 275 N N 3.030 121.850 118.700 0.200 0.000 2.725 275 N HA -0.183 4.615 4.740 0.096 0.000 0.251 275 N C -1.009 174.556 175.510 0.091 0.000 1.031 275 N CA 0.851 54.011 53.050 0.182 0.000 0.720 275 N CB -0.809 37.794 38.487 0.195 0.000 0.930 275 N HN 0.485 nan 8.380 nan 0.000 0.543 276 I N 0.330 120.982 120.570 0.136 0.000 2.354 276 I HA 0.177 4.404 4.170 0.096 0.000 0.292 276 I C 1.907 178.025 176.117 0.002 0.000 0.989 276 I CA -0.551 60.785 61.300 0.059 0.000 1.188 276 I CB 1.622 39.699 38.000 0.128 0.000 1.342 276 I HN -0.203 nan 8.210 nan 0.000 0.457 277 V N 5.525 125.412 119.914 -0.044 0.000 2.283 277 V HA -0.122 4.055 4.120 0.096 0.000 0.243 277 V C 0.827 176.661 176.094 -0.435 0.000 1.039 277 V CA 1.486 63.703 62.300 -0.138 0.000 1.016 277 V CB -0.416 31.388 31.823 -0.032 0.000 0.650 277 V HN 0.937 nan 8.190 nan 0.000 0.449 278 Q N -1.952 117.579 119.800 -0.450 0.000 2.630 278 Q HA 0.607 5.005 4.340 0.096 0.000 0.295 278 Q C -0.508 175.104 176.000 -0.647 0.000 0.944 278 Q CA -0.518 54.782 55.803 -0.837 0.000 0.766 278 Q CB 1.922 30.236 28.738 -0.706 0.000 1.471 278 Q HN 0.799 nan 8.270 nan 0.000 0.416 279 A N -0.669 121.641 122.820 -0.850 0.000 2.301 279 A HA 0.132 4.509 4.320 0.096 0.000 0.283 279 A C 0.085 177.472 177.584 -0.327 0.000 1.419 279 A CA 0.734 52.583 52.037 -0.313 0.000 0.730 279 A CB -1.932 16.959 19.000 -0.182 0.000 1.161 279 A HN 1.673 nan 8.150 nan 0.000 0.356 280 A N 1.663 124.305 122.820 -0.297 0.000 3.253 280 A HA 0.699 5.077 4.320 0.096 0.000 0.290 280 A C -2.110 175.393 177.584 -0.135 0.000 0.950 280 A CA -0.422 51.373 52.037 -0.403 0.000 0.986 280 A CB 0.882 19.508 19.000 -0.624 0.000 1.104 280 A HN 0.622 nan 8.150 nan 0.000 0.481 281 P HA 0.426 nan 4.420 nan 0.000 0.287 281 P C -0.856 176.383 177.300 -0.103 0.000 1.292 281 P CA -0.805 62.101 63.100 -0.323 0.000 0.879 281 P CB 1.318 32.627 31.700 -0.650 0.000 1.214 282 R N 0.851 121.246 120.500 -0.176 0.000 2.229 282 R HA 0.502 4.900 4.340 0.096 0.000 0.328 282 R C -1.294 174.957 176.300 -0.081 0.000 1.009 282 R CA -0.550 55.547 56.100 -0.005 0.000 0.864 282 R CB 0.451 30.752 30.300 0.001 0.000 1.085 282 R HN 0.278 nan 8.270 nan 0.000 0.453 283 V N 5.606 125.532 119.914 0.020 0.000 2.540 283 V HA 0.496 4.674 4.120 0.096 0.000 0.302 283 V C -0.180 175.920 176.094 0.010 0.000 1.035 283 V CA -0.863 61.478 62.300 0.069 0.000 0.873 283 V CB 1.905 33.812 31.823 0.140 0.000 0.992 283 V HN 0.768 nan 8.190 nan 0.000 0.428 284 R N 3.103 123.607 120.500 0.007 0.000 2.514 284 R HA 0.653 5.051 4.340 0.096 0.000 0.301 284 R C -0.092 176.214 176.300 0.011 0.000 0.962 284 R CA -0.589 55.428 56.100 -0.139 0.000 0.882 284 R CB 1.152 31.362 30.300 -0.150 0.000 1.143 284 R HN 0.628 nan 8.270 nan 0.000 0.452 285 F N -0.673 119.270 119.950 -0.011 0.000 2.568 285 F HA -0.281 4.304 4.527 0.097 0.000 0.650 285 F C 1.242 176.992 175.800 -0.085 0.000 0.492 285 F CA 1.759 59.730 58.000 -0.049 0.000 0.801 285 F CB -1.588 37.367 39.000 -0.075 0.000 1.661 285 F HN 0.745 nan 8.300 nan 0.000 0.261 286 G N 0.762 109.618 108.800 0.094 0.000 2.483 286 G HA2 0.415 4.433 3.960 0.096 0.000 0.248 286 G HA3 0.415 4.433 3.960 0.096 0.000 0.248 286 G C -0.242 174.595 174.900 -0.104 0.000 1.248 286 G CA -0.394 44.668 45.100 -0.063 0.000 0.838 286 G HN 0.335 nan 8.290 nan 0.000 0.566 287 Q N 0.404 119.987 119.800 -0.361 0.000 2.452 287 Q HA 0.274 4.672 4.340 0.096 0.000 0.230 287 Q C -0.514 175.393 176.000 -0.155 0.000 1.180 287 Q CA -0.170 55.272 55.803 -0.603 0.000 0.914 287 Q CB 1.069 28.894 28.738 -1.521 0.000 1.408 287 Q HN 0.223 nan 8.270 nan 0.000 0.520 288 V N 2.754 122.885 119.914 0.361 0.000 2.357 288 V HA 0.149 4.327 4.120 0.096 0.000 0.284 288 V C -0.254 176.314 176.094 0.791 0.000 1.018 288 V CA -0.723 61.880 62.300 0.505 0.000 0.841 288 V CB 1.181 33.227 31.823 0.373 0.000 0.991 288 V HN 0.697 nan 8.190 nan 0.000 0.437 289 H N 4.263 123.768 119.070 0.726 0.000 2.652 289 H HA 0.556 5.170 4.556 0.097 0.000 0.298 289 H C -1.175 174.407 175.328 0.424 0.000 1.076 289 H CA -0.584 55.803 56.048 0.564 0.000 1.360 289 H CB 1.387 31.452 29.762 0.505 0.000 1.421 289 H HN 0.476 nan 8.280 nan 0.000 0.464 290 V N 8.033 128.145 119.914 0.330 0.000 2.326 290 V HA 0.166 4.343 4.120 0.096 0.000 0.281 290 V C -1.053 175.120 176.094 0.132 0.000 1.015 290 V CA -0.645 61.732 62.300 0.129 0.000 0.823 290 V CB 0.162 31.935 31.823 -0.085 0.000 1.009 290 V HN 0.658 nan 8.190 nan 0.000 0.436 291 Y N 1.573 121.825 120.300 -0.080 0.000 2.534 291 Y HA 0.551 5.160 4.550 0.098 0.000 0.345 291 Y C 0.145 176.001 175.900 -0.074 0.000 1.031 291 Y CA -1.432 56.618 58.100 -0.084 0.000 1.022 291 Y CB 1.251 39.560 38.460 -0.253 0.000 1.292 291 Y HN 0.600 nan 8.280 nan 0.000 0.459 292 N N 1.640 120.366 118.700 0.044 0.000 2.735 292 N HA -0.264 4.533 4.740 0.096 0.000 0.248 292 N C -1.236 174.138 175.510 -0.226 0.000 1.083 292 N CA 0.620 53.561 53.050 -0.182 0.000 0.703 292 N CB -0.687 37.431 38.487 -0.615 0.000 1.005 292 N HN 0.688 nan 8.380 nan 0.000 0.550 293 N N 0.415 119.133 118.700 0.030 0.000 2.492 293 N HA 0.259 5.057 4.740 0.096 0.000 0.289 293 N C -0.951 174.647 175.510 0.146 0.000 1.133 293 N CA -0.039 53.044 53.050 0.054 0.000 0.961 293 N CB 1.078 39.651 38.487 0.143 0.000 1.186 293 N HN 0.154 nan 8.380 nan 0.000 0.493 294 Y N 1.672 121.899 120.300 -0.121 0.000 2.341 294 Y HA 0.375 4.988 4.550 0.104 0.000 0.338 294 Y C -1.502 174.340 175.900 -0.097 0.000 0.965 294 Y CA -0.905 57.182 58.100 -0.022 0.000 1.108 294 Y CB 0.511 38.972 38.460 0.000 0.000 1.180 294 Y HN 0.377 nan 8.280 nan 0.000 0.458 295 Y N 4.169 124.228 120.300 -0.401 0.000 2.341 295 Y HA 0.474 5.076 4.550 0.086 0.000 0.338 295 Y C -0.606 174.912 175.900 -0.637 0.000 0.965 295 Y CA -1.053 56.864 58.100 -0.304 0.000 1.108 295 Y CB 1.607 39.989 38.460 -0.130 0.000 1.180 295 Y HN 0.574 nan 8.280 nan 0.000 0.458 296 E N 1.521 121.560 120.200 -0.269 0.000 2.308 296 E HA 0.874 5.282 4.350 0.096 0.000 0.275 296 E C -0.674 175.919 176.600 -0.011 0.000 0.890 296 E CA -1.202 55.066 56.400 -0.221 0.000 0.754 296 E CB 2.610 32.194 29.700 -0.193 0.000 1.207 296 E HN 0.783 nan 8.360 nan 0.000 0.426 297 G N 0.551 109.327 108.800 -0.041 0.000 2.428 297 G HA2 0.458 4.476 3.960 0.096 0.000 0.304 297 G HA3 0.458 4.476 3.960 0.096 0.000 0.304 297 G C -1.564 173.338 174.900 0.003 0.000 1.303 297 G CA -0.324 44.809 45.100 0.056 0.000 0.825 297 G HN 0.554 nan 8.290 nan 0.000 0.484 298 S N -1.504 114.246 115.700 0.083 0.000 2.548 298 S HA 0.557 5.084 4.470 0.096 0.000 0.276 298 S C 1.233 175.905 174.600 0.121 0.000 1.129 298 S CA 0.696 58.931 58.200 0.059 0.000 0.931 298 S CB 1.455 64.690 63.200 0.058 0.000 1.068 298 S HN 1.578 nan 8.310 nan 0.000 0.480 299 T N 0.702 115.315 114.554 0.098 0.000 3.035 299 T HA -0.026 4.381 4.350 0.096 0.000 0.268 299 T C 1.379 176.131 174.700 0.086 0.000 1.109 299 T CA 1.236 63.413 62.100 0.129 0.000 1.119 299 T CB -0.376 68.555 68.868 0.107 0.000 0.900 299 T HN 0.675 nan 8.240 nan 0.000 0.503 300 S N 0.036 115.775 115.700 0.064 0.000 2.539 300 S HA 0.328 4.856 4.470 0.096 0.000 0.221 300 S C 0.776 175.406 174.600 0.049 0.000 0.987 300 S CA -0.476 57.752 58.200 0.048 0.000 0.929 300 S CB -0.100 63.120 63.200 0.034 0.000 0.832 300 S HN 0.382 nan 8.310 nan 0.000 0.492 301 S N 2.369 118.108 115.700 0.066 0.000 2.558 301 S HA 0.166 4.693 4.470 0.096 0.000 0.288 301 S C 1.302 175.927 174.600 0.043 0.000 1.318 301 S CA 0.229 58.469 58.200 0.067 0.000 1.056 301 S CB 0.525 63.789 63.200 0.106 0.000 0.853 301 S HN 0.638 nan 8.310 nan 0.000 0.505 302 S N 2.541 118.256 115.700 0.025 0.000 2.593 302 S HA 0.044 4.571 4.470 0.096 0.000 0.217 302 S C 1.313 175.883 174.600 -0.050 0.000 0.966 302 S CA 0.506 58.704 58.200 -0.005 0.000 0.914 302 S CB -0.119 63.080 63.200 -0.002 0.000 0.776 302 S HN 0.747 nan 8.310 nan 0.000 0.523 303 S N -0.430 115.235 115.700 -0.059 0.000 2.891 303 S HA 0.348 4.875 4.470 0.096 0.000 0.247 303 S C -0.153 174.187 174.600 -0.433 0.000 1.063 303 S CA -0.354 57.711 58.200 -0.225 0.000 0.857 303 S CB -0.357 62.770 63.200 -0.121 0.000 0.800 303 S HN 0.441 nan 8.310 nan 0.000 0.540 304 Y N 3.461 123.789 120.300 0.046 0.000 2.513 304 Y HA 0.507 5.001 4.550 -0.095 0.000 0.341 304 Y C -2.938 172.996 175.900 0.058 0.000 1.075 304 Y CA -2.659 55.466 58.100 0.042 0.000 1.190 304 Y CB 1.090 39.583 38.460 0.055 0.000 1.111 304 Y HN 0.212 nan 8.280 nan 0.000 0.644 305 P HA -0.023 nan 4.420 nan 0.000 0.271 305 P C -0.101 177.289 177.300 0.150 0.000 1.216 305 P CA -0.007 63.177 63.100 0.140 0.000 0.771 305 P CB 0.883 32.635 31.700 0.087 0.000 0.864 306 F N 3.083 123.052 119.950 0.032 0.000 2.578 306 F HA 0.037 4.638 4.527 0.123 0.000 0.381 306 F C 1.523 177.315 175.800 -0.013 0.000 1.069 306 F CA 0.920 58.917 58.000 -0.006 0.000 1.231 306 F CB 0.739 39.726 39.000 -0.022 0.000 1.086 306 F HN 0.308 nan 8.300 nan 0.000 0.564 307 S N 4.904 120.228 115.700 -0.628 0.000 2.694 307 S HA 0.229 4.757 4.470 0.096 0.000 0.225 307 S C -0.762 173.520 174.600 -0.531 0.000 1.012 307 S CA 0.498 58.474 58.200 -0.374 0.000 0.896 307 S CB -0.093 62.988 63.200 -0.198 0.000 0.838 307 S HN 0.725 nan 8.310 nan 0.000 0.604 308 Y N -2.092 117.601 120.300 -1.011 0.000 2.656 308 Y HA 0.824 5.450 4.550 0.127 0.000 0.334 308 Y C 0.308 175.752 175.900 -0.760 0.000 1.179 308 Y CA -0.724 56.918 58.100 -0.762 0.000 1.050 308 Y CB 0.775 39.044 38.460 -0.320 0.000 1.308 308 Y HN 0.021 nan 8.280 nan 0.000 0.456 309 A N 0.534 123.194 122.820 -0.267 0.000 1.896 309 A HA 0.265 4.643 4.320 0.096 0.000 0.213 309 A C -0.305 177.228 177.584 -0.086 0.000 1.306 309 A CA 0.345 52.125 52.037 -0.428 0.000 0.626 309 A CB -0.183 18.217 19.000 -0.999 0.000 0.994 309 A HN 0.634 nan 8.150 nan 0.000 0.475 310 W N 0.377 121.707 121.300 0.049 0.000 2.361 310 W HA 0.605 5.322 4.660 0.095 0.000 0.309 310 W C 0.189 176.812 176.519 0.172 0.000 1.122 310 W CA -1.360 56.037 57.345 0.086 0.000 1.208 310 W CB 0.236 29.694 29.460 -0.003 0.000 1.246 310 W HN 0.368 nan 8.180 nan 0.000 0.490 311 G N 4.434 113.511 108.800 0.462 0.000 2.404 311 G HA2 0.427 4.445 3.960 0.096 0.000 0.316 311 G HA3 0.427 4.445 3.960 0.096 0.000 0.316 311 G C -0.461 174.577 174.900 0.231 0.000 1.074 311 G CA -0.588 44.682 45.100 0.282 0.000 0.989 311 G HN 0.291 nan 8.290 nan 0.000 0.430 312 I N 3.840 124.494 120.570 0.141 0.000 2.243 312 I HA 0.197 4.424 4.170 0.096 0.000 0.297 312 I C 1.249 177.471 176.117 0.175 0.000 1.161 312 I CA -0.671 60.697 61.300 0.113 0.000 1.298 312 I CB -0.184 37.838 38.000 0.036 0.000 1.475 312 I HN 0.363 nan 8.210 nan 0.000 0.561 313 G N 4.610 113.496 108.800 0.143 0.000 2.543 313 G HA2 0.197 4.215 3.960 0.096 0.000 0.290 313 G HA3 0.197 4.215 3.960 0.096 0.000 0.290 313 G C -0.025 174.822 174.900 -0.088 0.000 1.310 313 G CA -0.744 44.387 45.100 0.053 0.000 1.025 313 G HN 0.550 nan 8.290 nan 0.000 0.502 314 K N -0.232 120.042 120.400 -0.210 0.000 2.466 314 K HA 0.077 4.455 4.320 0.096 0.000 0.278 314 K C 0.856 177.145 176.600 -0.519 0.000 1.048 314 K CA 1.134 57.218 56.287 -0.338 0.000 1.088 314 K CB -0.115 32.132 32.500 -0.422 0.000 0.884 314 K HN 0.599 nan 8.250 nan 0.000 0.478 315 S N 2.003 117.532 115.700 -0.286 0.000 3.445 315 S HA -0.184 4.343 4.470 0.096 0.000 0.319 315 S C -0.085 174.451 174.600 -0.108 0.000 1.209 315 S CA 0.841 58.930 58.200 -0.185 0.000 0.934 315 S CB -1.455 61.640 63.200 -0.175 0.000 0.999 315 S HN 0.921 nan 8.310 nan 0.000 0.582 316 S N 0.776 116.421 115.700 -0.092 0.000 2.572 316 S HA 0.486 5.014 4.470 0.096 0.000 0.279 316 S C 0.060 174.713 174.600 0.089 0.000 1.341 316 S CA -0.352 57.853 58.200 0.008 0.000 1.043 316 S CB 0.930 64.149 63.200 0.031 0.000 0.887 316 S HN 0.326 nan 8.310 nan 0.000 0.516 317 K N 2.039 122.530 120.400 0.152 0.000 3.206 317 K HA 0.362 4.740 4.320 0.096 0.000 0.180 317 K C -0.631 176.255 176.600 0.477 0.000 1.088 317 K CA -0.147 56.315 56.287 0.291 0.000 0.872 317 K CB 0.149 32.792 32.500 0.239 0.000 0.976 317 K HN 0.672 nan 8.250 nan 0.000 0.564 318 I N 1.334 122.095 120.570 0.318 0.000 2.556 318 I HA -0.025 4.203 4.170 0.096 0.000 0.284 318 I C -0.124 176.185 176.117 0.321 0.000 1.114 318 I CA -0.189 61.288 61.300 0.294 0.000 1.418 318 I CB 0.125 38.162 38.000 0.062 0.000 1.394 318 I HN 0.196 nan 8.210 nan 0.000 0.552 319 Y N 6.740 127.191 120.300 0.251 0.000 2.388 319 Y HA 0.632 5.239 4.550 0.095 0.000 0.328 319 Y C -0.191 175.801 175.900 0.153 0.000 0.963 319 Y CA -0.781 57.370 58.100 0.084 0.000 1.240 319 Y CB 1.087 39.286 38.460 -0.435 0.000 1.118 319 Y HN 0.592 nan 8.280 nan 0.000 0.484 320 A N 5.773 128.615 122.820 0.037 0.000 2.318 320 A HA 0.733 5.111 4.320 0.096 0.000 0.324 320 A C -1.082 176.561 177.584 0.098 0.000 1.170 320 A CA -0.658 51.353 52.037 -0.043 0.000 0.810 320 A CB 0.989 19.644 19.000 -0.575 0.000 1.198 320 A HN 0.779 nan 8.150 nan 0.000 0.484 321 Q N 1.586 121.519 119.800 0.221 0.000 2.285 321 Q HA 0.342 4.740 4.340 0.096 0.000 0.269 321 Q C -1.022 175.108 176.000 0.217 0.000 1.030 321 Q CA -0.946 54.987 55.803 0.217 0.000 0.788 321 Q CB 1.620 30.509 28.738 0.252 0.000 1.266 321 Q HN 0.790 nan 8.270 nan 0.000 0.438 322 N N 1.844 120.649 118.700 0.176 0.000 2.714 322 N HA -0.176 4.622 4.740 0.096 0.000 0.253 322 N C -1.332 174.307 175.510 0.214 0.000 1.024 322 N CA 0.806 53.957 53.050 0.169 0.000 0.726 322 N CB -1.006 37.565 38.487 0.139 0.000 0.908 322 N HN 0.579 nan 8.380 nan 0.000 0.542 323 N N -0.354 118.522 118.700 0.293 0.000 2.492 323 N HA 0.526 5.324 4.740 0.096 0.000 0.289 323 N C -0.281 175.422 175.510 0.321 0.000 1.133 323 N CA -0.343 52.943 53.050 0.394 0.000 0.961 323 N CB 1.925 40.819 38.487 0.679 0.000 1.186 323 N HN -0.100 nan 8.380 nan 0.000 0.493 324 V N 2.650 122.786 119.914 0.370 0.000 2.483 324 V HA 0.483 4.661 4.120 0.096 0.000 0.297 324 V C -0.130 176.140 176.094 0.293 0.000 1.027 324 V CA -0.619 61.869 62.300 0.313 0.000 0.855 324 V CB 1.423 33.467 31.823 0.369 0.000 0.995 324 V HN 0.492 nan 8.190 nan 0.000 0.424 325 I N 3.851 124.474 120.570 0.088 0.000 2.389 325 I HA 0.492 4.720 4.170 0.096 0.000 0.288 325 I C -0.963 175.084 176.117 -0.117 0.000 0.999 325 I CA -0.362 60.888 61.300 -0.083 0.000 1.129 325 I CB 1.998 39.829 38.000 -0.281 0.000 1.288 325 I HN 0.457 nan 8.210 nan 0.000 0.444 326 D N 6.462 126.753 120.400 -0.182 0.000 2.438 326 D HA 0.395 5.093 4.640 0.096 0.000 0.257 326 D C -0.906 175.263 176.300 -0.217 0.000 1.148 326 D CA 0.049 53.978 54.000 -0.119 0.000 0.902 326 D CB 1.914 42.735 40.800 0.035 0.000 1.062 326 D HN 0.050 nan 8.370 nan 0.000 0.518 327 V N 3.818 123.566 119.914 -0.277 0.000 2.445 327 V HA 0.285 4.463 4.120 0.096 0.000 0.283 327 V C -2.329 173.641 176.094 -0.207 0.000 1.014 327 V CA -1.760 60.338 62.300 -0.336 0.000 0.852 327 V CB 2.017 33.399 31.823 -0.735 0.000 1.021 327 V HN 0.209 nan 8.190 nan 0.000 0.435 328 P HA 0.198 nan 4.420 nan 0.000 0.262 328 P C 1.147 178.406 177.300 -0.070 0.000 1.182 328 P CA 1.698 64.754 63.100 -0.072 0.000 0.761 328 P CB 0.658 32.334 31.700 -0.039 0.000 0.795 329 G N 1.706 110.471 108.800 -0.058 0.000 2.234 329 G HA2 -0.284 3.734 3.960 0.096 0.000 0.260 329 G HA3 -0.284 3.734 3.960 0.096 0.000 0.260 329 G C -0.019 174.850 174.900 -0.052 0.000 0.987 329 G CA -0.111 44.963 45.100 -0.044 0.000 0.625 329 G HN 0.584 nan 8.290 nan 0.000 0.532 330 L N 2.744 123.915 121.223 -0.086 0.000 2.416 330 L HA 0.609 5.006 4.340 0.096 0.000 0.272 330 L C 1.191 178.014 176.870 -0.079 0.000 1.161 330 L CA 0.516 55.302 54.840 -0.090 0.000 0.845 330 L CB 0.944 42.894 42.059 -0.182 0.000 1.119 330 L HN 0.642 nan 8.230 nan 0.000 0.464 331 S N 3.616 119.283 115.700 -0.056 0.000 2.617 331 S HA 0.525 5.053 4.470 0.096 0.000 0.269 331 S C 1.250 175.807 174.600 -0.072 0.000 1.292 331 S CA -0.262 57.904 58.200 -0.055 0.000 1.010 331 S CB 1.271 64.446 63.200 -0.041 0.000 0.944 331 S HN 0.906 nan 8.310 nan 0.000 0.536 332 A N 2.239 125.016 122.820 -0.071 0.000 1.892 332 A HA 0.026 4.404 4.320 0.096 0.000 0.218 332 A C 2.434 179.968 177.584 -0.083 0.000 1.188 332 A CA 2.166 54.154 52.037 -0.082 0.000 0.631 332 A CB -1.783 17.178 19.000 -0.065 0.000 0.822 332 A HN 1.446 nan 8.150 nan 0.000 0.447 333 A N -0.750 122.031 122.820 -0.066 0.000 1.908 333 A HA -0.151 4.227 4.320 0.096 0.000 0.218 333 A C 1.884 179.425 177.584 -0.073 0.000 1.181 333 A CA 1.810 53.807 52.037 -0.067 0.000 0.627 333 A CB -0.303 18.662 19.000 -0.059 0.000 0.818 333 A HN 0.329 nan 8.150 nan 0.000 0.445 334 K N 0.402 120.770 120.400 -0.054 0.000 2.487 334 K HA -0.008 4.369 4.320 0.096 0.000 0.192 334 K C 1.734 178.348 176.600 0.024 0.000 1.027 334 K CA 1.120 57.395 56.287 -0.020 0.000 1.054 334 K CB -0.725 31.783 32.500 0.012 0.000 0.824 334 K HN 0.771 nan 8.250 nan 0.000 0.510 335 T N -0.899 113.618 114.554 -0.062 0.000 2.962 335 T HA -0.033 4.375 4.350 0.096 0.000 0.270 335 T C 1.317 175.921 174.700 -0.159 0.000 1.088 335 T CA 0.416 62.435 62.100 -0.135 0.000 1.127 335 T CB -0.485 68.176 68.868 -0.346 0.000 0.883 335 T HN 0.325 nan 8.240 nan 0.000 0.493 336 I N -2.385 118.117 120.570 -0.114 0.000 3.002 336 I HA 0.791 5.019 4.170 0.096 0.000 0.310 336 I C -0.973 175.003 176.117 -0.234 0.000 1.087 336 I CA -1.394 59.848 61.300 -0.096 0.000 1.017 336 I CB 2.520 40.513 38.000 -0.012 0.000 1.226 336 I HN -0.079 nan 8.210 nan 0.000 0.443 337 S N 2.797 118.186 115.700 -0.519 0.000 2.519 337 S HA 0.657 5.185 4.470 0.096 0.000 0.309 337 S C -0.888 173.201 174.600 -0.851 0.000 1.100 337 S CA -0.480 57.215 58.200 -0.842 0.000 1.059 337 S CB 1.417 63.749 63.200 -1.445 0.000 1.008 337 S HN 0.490 nan 8.310 nan 0.000 0.478 338 V N 6.246 125.739 119.914 -0.703 0.000 2.370 338 V HA 0.549 4.726 4.120 0.096 0.000 0.279 338 V C -0.730 174.984 176.094 -0.633 0.000 1.029 338 V CA -0.432 61.575 62.300 -0.489 0.000 0.870 338 V CB 0.449 32.123 31.823 -0.248 0.000 0.984 338 V HN 0.793 nan 8.190 nan 0.000 0.451 339 F N 1.609 121.472 119.950 -0.145 0.000 2.483 339 F HA 0.499 5.076 4.527 0.083 0.000 0.329 339 F C 1.015 176.754 175.800 -0.103 0.000 1.064 339 F CA -0.794 57.130 58.000 -0.126 0.000 0.986 339 F CB 1.425 40.346 39.000 -0.132 0.000 1.218 339 F HN 0.531 nan 8.300 nan 0.000 0.484 340 S N 0.397 116.162 115.700 0.107 0.000 2.593 340 S HA 0.345 4.873 4.470 0.096 0.000 0.300 340 S C 0.990 175.590 174.600 0.001 0.000 1.267 340 S CA 0.060 58.276 58.200 0.028 0.000 1.065 340 S CB 0.122 63.334 63.200 0.019 0.000 0.807 340 S HN 1.592 nan 8.310 nan 0.000 0.499 341 G N 2.425 111.213 108.800 -0.020 0.000 2.217 341 G HA2 -0.116 3.902 3.960 0.096 0.000 0.246 341 G HA3 -0.116 3.902 3.960 0.096 0.000 0.246 341 G C 0.412 175.281 174.900 -0.052 0.000 0.990 341 G CA -0.144 44.928 45.100 -0.046 0.000 0.627 341 G HN 1.582 nan 8.290 nan 0.000 0.522 342 G N 0.151 108.934 108.800 -0.028 0.000 2.338 342 G HA2 0.597 4.614 3.960 0.096 0.000 0.295 342 G HA3 0.597 4.614 3.960 0.096 0.000 0.295 342 G C 0.808 175.699 174.900 -0.015 0.000 1.132 342 G CA 1.045 46.135 45.100 -0.018 0.000 0.922 342 G HN 1.236 nan 8.290 nan 0.000 0.427 343 T N -1.431 113.122 114.554 -0.002 0.000 3.041 343 T HA 0.592 5.000 4.350 0.096 0.000 0.276 343 T C 0.578 175.290 174.700 0.020 0.000 0.948 343 T CA 0.623 62.725 62.100 0.004 0.000 0.885 343 T CB 0.554 69.426 68.868 0.006 0.000 1.175 343 T HN 1.116 nan 8.240 nan 0.000 0.529 344 A N 1.086 123.929 122.820 0.038 0.000 2.486 344 A HA 0.863 5.240 4.320 0.096 0.000 0.300 344 A C -1.856 175.775 177.584 0.077 0.000 1.048 344 A CA -0.850 51.224 52.037 0.062 0.000 0.696 344 A CB 1.939 20.991 19.000 0.087 0.000 1.278 344 A HN 0.650 nan 8.150 nan 0.000 0.405 345 L N 1.406 122.674 121.223 0.074 0.000 2.588 345 L HA 0.546 4.944 4.340 0.096 0.000 0.263 345 L C -1.964 174.932 176.870 0.043 0.000 0.935 345 L CA -0.232 54.651 54.840 0.072 0.000 0.891 345 L CB 1.575 43.674 42.059 0.066 0.000 1.318 345 L HN 0.758 nan 8.230 nan 0.000 0.409 346 Y N 5.307 125.539 120.300 -0.114 0.000 2.341 346 Y HA 0.648 5.255 4.550 0.096 0.000 0.340 346 Y C -0.816 174.912 175.900 -0.287 0.000 0.997 346 Y CA -0.202 57.738 58.100 -0.266 0.000 1.149 346 Y CB 0.818 38.950 38.460 -0.546 0.000 1.171 346 Y HN 0.720 nan 8.280 nan 0.000 0.494 347 D N 4.064 124.038 120.400 -0.710 0.000 2.863 347 D HA 0.360 5.058 4.640 0.096 0.000 0.245 347 D C -1.610 174.335 176.300 -0.593 0.000 1.211 347 D CA -0.577 53.141 54.000 -0.471 0.000 0.888 347 D CB 1.814 42.604 40.800 -0.016 0.000 1.483 347 D HN 0.511 nan 8.370 nan 0.000 0.533 348 S N 0.129 115.588 115.700 -0.402 0.000 2.542 348 S HA 0.656 5.184 4.470 0.096 0.000 0.293 348 S C 0.939 175.523 174.600 -0.027 0.000 1.089 348 S CA -0.063 58.004 58.200 -0.222 0.000 0.961 348 S CB 1.557 64.663 63.200 -0.157 0.000 1.062 348 S HN 1.321 nan 8.310 nan 0.000 0.483 349 G N 1.480 110.277 108.800 -0.005 0.000 2.155 349 G HA2 -0.252 3.766 3.960 0.096 0.000 0.257 349 G HA3 -0.252 3.766 3.960 0.096 0.000 0.257 349 G C 0.173 175.117 174.900 0.074 0.000 0.983 349 G CA 0.295 45.421 45.100 0.043 0.000 0.676 349 G HN 1.176 nan 8.290 nan 0.000 0.528 350 T N 1.041 115.641 114.554 0.076 0.000 2.829 350 T HA 0.413 4.821 4.350 0.096 0.000 0.293 350 T C 0.595 175.324 174.700 0.048 0.000 0.970 350 T CA 0.290 62.451 62.100 0.102 0.000 1.168 350 T CB 1.075 70.002 68.868 0.100 0.000 0.911 350 T HN 0.312 nan 8.240 nan 0.000 0.535 351 L N 4.398 125.658 121.223 0.061 0.000 2.280 351 L HA 0.494 4.892 4.340 0.096 0.000 0.287 351 L C -0.527 176.347 176.870 0.007 0.000 1.023 351 L CA -0.979 53.884 54.840 0.039 0.000 0.819 351 L CB 1.364 43.465 42.059 0.070 0.000 1.212 351 L HN 0.429 nan 8.230 nan 0.000 0.420 352 L N 5.521 126.726 121.223 -0.030 0.000 2.298 352 L HA 0.462 4.860 4.340 0.096 0.000 0.284 352 L C 0.096 176.939 176.870 -0.046 0.000 1.013 352 L CA 0.030 54.828 54.840 -0.069 0.000 0.824 352 L CB 0.693 42.688 42.059 -0.107 0.000 1.221 352 L HN 0.562 nan 8.230 nan 0.000 0.418 353 N N 4.333 123.011 118.700 -0.037 0.000 2.727 353 N HA -0.220 4.577 4.740 0.096 0.000 0.249 353 N C 0.974 176.484 175.510 0.000 0.000 1.048 353 N CA 1.307 54.345 53.050 -0.020 0.000 0.714 353 N CB -1.368 37.093 38.487 -0.044 0.000 0.959 353 N HN 1.226 nan 8.380 nan 0.000 0.544 354 G N -2.810 106.000 108.800 0.018 0.000 2.176 354 G HA2 -0.304 3.714 3.960 0.096 0.000 0.253 354 G HA3 -0.304 3.714 3.960 0.096 0.000 0.253 354 G C 0.130 175.037 174.900 0.012 0.000 0.979 354 G CA 0.675 45.788 45.100 0.021 0.000 0.641 354 G HN 0.555 nan 8.290 nan 0.000 0.530 355 T N 1.551 116.106 114.554 0.001 0.000 2.797 355 T HA 0.550 4.957 4.350 0.096 0.000 0.279 355 T C 0.127 174.823 174.700 -0.006 0.000 0.991 355 T CA -0.456 61.641 62.100 -0.005 0.000 0.979 355 T CB 1.637 70.496 68.868 -0.014 0.000 0.943 355 T HN 0.362 nan 8.240 nan 0.000 0.444 356 Q N 2.716 122.515 119.800 -0.002 0.000 2.289 356 Q HA 0.444 4.842 4.340 0.096 0.000 0.273 356 Q C 0.100 176.090 176.000 -0.016 0.000 1.029 356 Q CA -0.004 55.797 55.803 -0.003 0.000 0.896 356 Q CB 0.398 29.136 28.738 0.001 0.000 1.182 356 Q HN 0.659 nan 8.270 nan 0.000 0.385 357 I N -0.987 119.570 120.570 -0.022 0.000 3.108 357 I HA 0.582 4.810 4.170 0.096 0.000 0.312 357 I C -0.801 175.293 176.117 -0.037 0.000 1.095 357 I CA -1.230 60.049 61.300 -0.035 0.000 1.000 357 I CB 2.281 40.251 38.000 -0.051 0.000 1.229 357 I HN 0.301 nan 8.210 nan 0.000 0.454 358 N N 2.153 120.826 118.700 -0.044 0.000 2.696 358 N HA 0.470 5.267 4.740 0.096 0.000 0.246 358 N C 0.314 175.798 175.510 -0.042 0.000 1.057 358 N CA -0.082 52.936 53.050 -0.053 0.000 0.867 358 N CB 1.703 40.153 38.487 -0.062 0.000 1.141 358 N HN 0.871 nan 8.380 nan 0.000 0.517 359 A N 2.214 125.023 122.820 -0.019 0.000 1.933 359 A HA -0.115 4.262 4.320 0.096 0.000 0.218 359 A C 2.141 179.726 177.584 0.001 0.000 1.175 359 A CA 1.779 53.810 52.037 -0.009 0.000 0.628 359 A CB -0.439 18.582 19.000 0.036 0.000 0.814 359 A HN 0.600 nan 8.150 nan 0.000 0.444 360 S N -0.428 115.272 115.700 0.001 0.000 2.348 360 S HA -0.033 4.495 4.470 0.096 0.000 0.221 360 S C 2.213 176.797 174.600 -0.026 0.000 1.033 360 S CA 1.582 59.776 58.200 -0.010 0.000 1.010 360 S CB -0.474 62.703 63.200 -0.039 0.000 0.891 360 S HN 0.808 nan 8.310 nan 0.000 0.442 361 A N 1.204 124.001 122.820 -0.039 0.000 1.930 361 A HA 0.237 4.615 4.320 0.096 0.000 0.217 361 A C 2.381 179.944 177.584 -0.034 0.000 1.175 361 A CA 1.718 53.733 52.037 -0.035 0.000 0.627 361 A CB -1.230 17.746 19.000 -0.040 0.000 0.815 361 A HN 0.750 nan 8.150 nan 0.000 0.443 362 A N -0.335 122.462 122.820 -0.037 0.000 2.070 362 A HA -0.127 4.250 4.320 0.096 0.000 0.220 362 A C 1.656 179.215 177.584 -0.043 0.000 1.159 362 A CA 1.450 53.462 52.037 -0.040 0.000 0.656 362 A CB -0.389 18.584 19.000 -0.046 0.000 0.800 362 A HN 0.574 nan 8.150 nan 0.000 0.453 363 N N -1.301 117.374 118.700 -0.042 0.000 2.187 363 N HA 0.169 4.967 4.740 0.096 0.000 0.212 363 N C 0.935 176.420 175.510 -0.042 0.000 1.152 363 N CA 0.740 53.761 53.050 -0.049 0.000 0.872 363 N CB 0.687 39.141 38.487 -0.056 0.000 1.025 363 N HN 0.542 nan 8.380 nan 0.000 0.514 364 G N 1.483 110.264 108.800 -0.033 0.000 2.168 364 G HA2 -0.274 3.744 3.960 0.096 0.000 0.257 364 G HA3 -0.274 3.744 3.960 0.096 0.000 0.257 364 G C 0.072 174.960 174.900 -0.020 0.000 0.997 364 G CA 0.206 45.290 45.100 -0.026 0.000 0.708 364 G HN 0.243 nan 8.290 nan 0.000 0.520 365 L N 0.532 121.744 121.223 -0.017 0.000 2.418 365 L HA 0.547 4.945 4.340 0.096 0.000 0.265 365 L C 1.362 178.234 176.870 0.003 0.000 1.143 365 L CA -0.296 54.540 54.840 -0.006 0.000 0.809 365 L CB 1.352 43.411 42.059 -0.000 0.000 1.124 365 L HN 0.216 nan 8.230 nan 0.000 0.456 366 S N 0.086 115.796 115.700 0.016 0.000 2.562 366 S HA 0.024 4.552 4.470 0.096 0.000 0.281 366 S C 1.083 175.706 174.600 0.039 0.000 1.333 366 S CA -0.268 57.948 58.200 0.028 0.000 1.052 366 S CB 0.789 64.012 63.200 0.039 0.000 0.884 366 S HN 0.716 nan 8.310 nan 0.000 0.506 367 S N 2.456 118.181 115.700 0.042 0.000 2.593 367 S HA 0.104 4.632 4.470 0.096 0.000 0.217 367 S C 0.354 175.036 174.600 0.138 0.000 0.966 367 S CA -0.137 58.101 58.200 0.063 0.000 0.914 367 S CB -0.368 62.852 63.200 0.032 0.000 0.776 367 S HN 0.716 nan 8.310 nan 0.000 0.523 368 S N 1.694 117.459 115.700 0.108 0.000 2.410 368 S HA 0.503 5.031 4.470 0.096 0.000 0.304 368 S C 0.548 175.232 174.600 0.140 0.000 1.095 368 S CA -0.456 57.813 58.200 0.115 0.000 1.089 368 S CB 1.239 64.492 63.200 0.087 0.000 0.968 368 S HN 0.571 nan 8.310 nan 0.000 0.480 369 V N -0.179 119.845 119.914 0.183 0.000 3.578 369 V HA 0.596 4.774 4.120 0.096 0.000 0.290 369 V C 1.338 177.658 176.094 0.378 0.000 1.376 369 V CA 0.126 62.597 62.300 0.285 0.000 1.083 369 V CB -0.881 31.175 31.823 0.389 0.000 0.911 369 V HN 1.356 nan 8.190 nan 0.000 0.433 370 G N -0.234 108.723 108.800 0.262 0.000 2.148 370 G HA2 -0.248 3.769 3.960 0.096 0.000 0.254 370 G HA3 -0.248 3.769 3.960 0.096 0.000 0.254 370 G C -0.198 174.911 174.900 0.349 0.000 0.981 370 G CA 0.533 45.780 45.100 0.245 0.000 0.670 370 G HN 1.513 nan 8.290 nan 0.000 0.528 371 W N -0.697 120.636 121.300 0.055 0.000 3.066 371 W HA 0.725 5.441 4.660 0.094 0.000 0.330 371 W C -0.543 175.914 176.519 -0.103 0.000 1.253 371 W CA -0.672 56.675 57.345 0.004 0.000 1.187 371 W CB 0.649 30.138 29.460 0.048 0.000 1.434 371 W HN 0.865 nan 8.180 nan 0.000 0.572 372 T N 0.227 114.572 114.554 -0.348 0.000 2.879 372 T HA 0.558 4.965 4.350 0.096 0.000 0.290 372 T C -2.856 171.384 174.700 -0.766 0.000 0.993 372 T CA -1.787 59.771 62.100 -0.903 0.000 0.975 372 T CB 1.907 70.468 68.868 -0.511 0.000 0.981 372 T HN 0.190 nan 8.240 nan 0.000 0.439 373 P HA 0.227 nan 4.420 nan 0.000 0.271 373 P C 0.735 177.804 177.300 -0.385 0.000 1.226 373 P CA -0.395 62.265 63.100 -0.733 0.000 0.765 373 P CB 0.988 31.955 31.700 -1.222 0.000 0.835 374 S N 2.753 118.287 115.700 -0.276 0.000 2.497 374 S HA 0.111 4.639 4.470 0.096 0.000 0.218 374 S C 0.701 175.125 174.600 -0.294 0.000 1.023 374 S CA -0.065 57.993 58.200 -0.237 0.000 0.913 374 S CB -0.336 62.762 63.200 -0.170 0.000 0.800 374 S HN 0.271 nan 8.310 nan 0.000 0.505 375 L N 3.917 124.981 121.223 -0.265 0.000 2.358 375 L HA 0.493 4.891 4.340 0.096 0.000 0.274 375 L C -0.411 176.428 176.870 -0.052 0.000 1.136 375 L CA -0.486 54.237 54.840 -0.196 0.000 0.970 375 L CB -0.395 41.566 42.059 -0.164 0.000 1.314 375 L HN 0.544 nan 8.230 nan 0.000 0.427 376 H N 0.116 119.142 119.070 -0.073 0.000 3.046 376 H HA 0.718 5.332 4.556 0.097 0.000 0.361 376 H C -0.073 175.225 175.328 -0.050 0.000 1.235 376 H CA -0.693 55.334 56.048 -0.035 0.000 1.146 376 H CB 0.786 30.463 29.762 -0.141 0.000 1.859 376 H HN 0.250 nan 8.280 nan 0.000 0.548 377 G N 0.009 108.892 108.800 0.138 0.000 2.516 377 G HA2 0.297 4.315 3.960 0.096 0.000 0.276 377 G HA3 0.297 4.315 3.960 0.096 0.000 0.276 377 G C -0.309 174.706 174.900 0.192 0.000 1.390 377 G CA -0.472 44.701 45.100 0.121 0.000 1.050 377 G HN 0.658 nan 8.290 nan 0.000 0.519 378 S N -1.171 114.631 115.700 0.169 0.000 2.560 378 S HA 0.178 4.706 4.470 0.096 0.000 0.284 378 S C 0.242 174.963 174.600 0.203 0.000 1.327 378 S CA -0.248 58.050 58.200 0.165 0.000 1.055 378 S CB -0.174 63.111 63.200 0.143 0.000 0.868 378 S HN 0.277 nan 8.310 nan 0.000 0.506 379 I N 4.443 125.082 120.570 0.116 0.000 2.312 379 I HA 0.226 4.454 4.170 0.096 0.000 0.290 379 I C -0.152 176.055 176.117 0.149 0.000 1.008 379 I CA -0.709 60.645 61.300 0.090 0.000 1.226 379 I CB 1.100 39.046 38.000 -0.089 0.000 1.371 379 I HN 0.471 nan 8.210 nan 0.000 0.468 380 D N 5.478 126.011 120.400 0.222 0.000 2.399 380 D HA 0.247 4.944 4.640 0.096 0.000 0.241 380 D C 0.347 176.724 176.300 0.129 0.000 1.133 380 D CA -0.036 54.076 54.000 0.187 0.000 0.890 380 D CB 1.076 42.016 40.800 0.233 0.000 1.201 380 D HN 0.583 nan 8.370 nan 0.000 0.432 381 A N 1.697 124.579 122.820 0.104 0.000 2.498 381 A HA 0.097 4.475 4.320 0.096 0.000 0.239 381 A C 1.509 179.145 177.584 0.087 0.000 1.068 381 A CA -0.126 51.961 52.037 0.083 0.000 0.766 381 A CB 0.195 19.235 19.000 0.067 0.000 1.003 381 A HN 0.498 nan 8.150 nan 0.000 0.497 382 S N 2.029 117.779 115.700 0.084 0.000 2.392 382 S HA -0.227 4.300 4.470 0.096 0.000 0.232 382 S C 2.202 176.846 174.600 0.074 0.000 1.041 382 S CA 1.657 59.912 58.200 0.090 0.000 1.026 382 S CB -0.453 62.800 63.200 0.089 0.000 0.845 382 S HN 1.111 nan 8.310 nan 0.000 0.465 383 A N 1.933 124.788 122.820 0.059 0.000 2.024 383 A HA -0.123 4.255 4.320 0.096 0.000 0.220 383 A C 1.755 179.360 177.584 0.035 0.000 1.164 383 A CA 1.436 53.499 52.037 0.043 0.000 0.643 383 A CB -0.312 18.710 19.000 0.038 0.000 0.806 383 A HN 0.466 nan 8.150 nan 0.000 0.451 384 N N -0.971 117.758 118.700 0.049 0.000 2.205 384 N HA 0.095 4.893 4.740 0.096 0.000 0.201 384 N C 1.323 176.860 175.510 0.045 0.000 1.128 384 N CA 0.522 53.599 53.050 0.046 0.000 0.867 384 N CB 0.462 38.990 38.487 0.069 0.000 0.996 384 N HN 0.228 nan 8.380 nan 0.000 0.503 385 V N 1.606 121.549 119.914 0.049 0.000 2.295 385 V HA -0.222 3.956 4.120 0.096 0.000 0.246 385 V C 2.553 178.617 176.094 -0.051 0.000 1.049 385 V CA 1.616 63.944 62.300 0.047 0.000 1.024 385 V CB -0.326 31.546 31.823 0.083 0.000 0.648 385 V HN 0.297 nan 8.190 nan 0.000 0.447 386 K N -0.105 120.187 120.400 -0.180 0.000 2.009 386 K HA -0.211 4.167 4.320 0.096 0.000 0.210 386 K C 2.408 178.783 176.600 -0.375 0.000 1.049 386 K CA 2.094 58.033 56.287 -0.580 0.000 0.929 386 K CB -0.301 31.821 32.500 -0.630 0.000 0.714 386 K HN 0.401 nan 8.250 nan 0.000 0.440 387 S N 0.974 116.564 115.700 -0.183 0.000 2.348 387 S HA -0.111 4.417 4.470 0.096 0.000 0.221 387 S C 1.647 176.223 174.600 -0.040 0.000 1.033 387 S CA 1.473 59.614 58.200 -0.099 0.000 1.010 387 S CB -0.424 62.749 63.200 -0.045 0.000 0.891 387 S HN 0.390 nan 8.310 nan 0.000 0.442 388 N N 1.109 119.822 118.700 0.022 0.000 2.069 388 N HA -0.069 4.729 4.740 0.096 0.000 0.191 388 N C 1.723 177.312 175.510 0.132 0.000 1.031 388 N CA 1.071 54.189 53.050 0.113 0.000 0.852 388 N CB -0.811 37.803 38.487 0.211 0.000 1.018 388 N HN 0.205 nan 8.380 nan 0.000 0.423 389 V N 1.523 121.484 119.914 0.079 0.000 2.307 389 V HA -0.117 4.061 4.120 0.096 0.000 0.245 389 V C 2.270 178.348 176.094 -0.027 0.000 1.045 389 V CA 1.049 63.383 62.300 0.058 0.000 1.024 389 V CB -0.415 31.432 31.823 0.040 0.000 0.651 389 V HN 0.214 nan 8.190 nan 0.000 0.449 390 I N 0.818 121.324 120.570 -0.107 0.000 2.208 390 I HA -0.269 3.959 4.170 0.096 0.000 0.245 390 I C 2.320 178.379 176.117 -0.098 0.000 1.097 390 I CA 1.634 62.847 61.300 -0.146 0.000 1.363 390 I CB -0.518 37.387 38.000 -0.159 0.000 1.051 390 I HN 0.376 nan 8.210 nan 0.000 0.413 391 N N 0.344 119.021 118.700 -0.038 0.000 2.244 391 N HA -0.150 4.647 4.740 0.096 0.000 0.183 391 N C 1.661 177.191 175.510 0.034 0.000 1.016 391 N CA 1.156 54.203 53.050 -0.005 0.000 0.866 391 N CB -0.086 38.408 38.487 0.011 0.000 0.980 391 N HN 0.542 nan 8.380 nan 0.000 0.430 392 Q N -0.778 119.077 119.800 0.092 0.000 2.353 392 Q HA 0.351 4.749 4.340 0.096 0.000 0.240 392 Q C -0.065 176.079 176.000 0.240 0.000 0.868 392 Q CA -0.209 55.704 55.803 0.183 0.000 0.944 392 Q CB 0.897 29.792 28.738 0.262 0.000 1.104 392 Q HN 0.151 nan 8.270 nan 0.000 0.531 393 A N 1.010 123.911 122.820 0.136 0.000 2.363 393 A HA 0.626 5.004 4.320 0.096 0.000 0.270 393 A C 0.516 178.129 177.584 0.048 0.000 1.121 393 A CA 0.703 52.776 52.037 0.060 0.000 0.800 393 A CB 0.151 19.132 19.000 -0.032 0.000 1.052 393 A HN 0.277 nan 8.150 nan 0.000 0.493 394 G N -0.169 108.681 108.800 0.084 0.000 2.479 394 G HA2 0.501 4.519 3.960 0.096 0.000 0.686 394 G HA3 0.501 4.519 3.960 0.096 0.000 0.686 394 G C -0.047 174.928 174.900 0.125 0.000 1.295 394 G CA -0.245 44.935 45.100 0.134 0.000 0.922 394 G HN 2.169 nan 8.290 nan 0.000 0.582 395 A N -0.685 122.160 122.820 0.042 0.000 2.425 395 A HA 0.744 5.121 4.320 0.096 0.000 0.242 395 A C 1.948 179.542 177.584 0.017 0.000 1.077 395 A CA 1.891 53.926 52.037 -0.003 0.000 0.781 395 A CB 0.076 19.022 19.000 -0.091 0.000 1.020 395 A HN 2.962 nan 8.150 nan 0.000 0.494 396 G N 0.427 109.220 108.800 -0.013 0.000 2.160 396 G HA2 -0.207 3.811 3.960 0.096 0.000 0.251 396 G HA3 -0.207 3.811 3.960 0.096 0.000 0.251 396 G C 0.598 175.492 174.900 -0.010 0.000 1.008 396 G CA 0.658 45.748 45.100 -0.016 0.000 0.724 396 G HN 0.661 nan 8.290 nan 0.000 0.514 397 K N -1.016 119.378 120.400 -0.010 0.000 2.360 397 K HA 0.425 4.802 4.320 0.096 0.000 0.196 397 K C 1.893 178.428 176.600 -0.109 0.000 1.049 397 K CA 0.564 56.842 56.287 -0.016 0.000 1.049 397 K CB 0.414 32.967 32.500 0.088 0.000 0.881 397 K HN 0.525 nan 8.250 nan 0.000 0.542 398 L N 0.024 121.148 121.223 -0.166 0.000 3.361 398 L HA 0.267 4.665 4.340 0.096 0.000 0.187 398 L C -0.076 176.729 176.870 -0.107 0.000 1.335 398 L CA -0.456 54.269 54.840 -0.192 0.000 1.736 398 L CB -0.325 41.546 42.059 -0.313 0.000 1.878 398 L HN 0.141 nan 8.230 nan 0.000 0.899 399 N N 0.000 118.643 118.700 -0.095 0.000 1.763 399 N HA 0.000 4.798 4.740 0.096 0.000 0.220 399 N CA 0.000 53.021 53.050 -0.049 0.000 0.885 399 N CB 0.000 38.463 38.487 -0.039 0.000 1.341 399 N HN 0.000 nan 8.380 nan 0.000 0.667