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 3hmq_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLQQEIIQAL GAKPHINPEE EIRRSVDFLK AYLKTYPFLK SLVLGISGGQ DATA SEQUENCE DSTLAGKLSQ XAIAELREET GDNALQFIAV RLPYGVQADE QDCQDAIAFI DATA SEQUENCE QPDRVLTVNI KGAVLASEQA LREAGIELSD FVRGNEKARE RXKAQYSIAG DATA SEQUENCE XTHGVVVGTD HAAEAITGFF TKYGDGGTDI NPLHRLNKRQ GKQLLAALGC DATA SEQUENCE PEHLYKKXXX XXXXXXXXXX PDEAALGVTY DNIDDYLEGK TLDPAIAKTI DATA SEQUENCE EGWYVKTEHK RRLPITVFDD FWKR 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.693 174.700 -0.012 0.000 1.109 2 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 2 T CB 0.000 68.852 68.868 -0.027 0.000 0.612 3 L N 0.937 122.163 121.223 0.006 0.000 2.093 3 L HA 0.157 4.496 4.340 -0.001 0.000 0.208 3 L C 2.774 179.630 176.870 -0.023 0.000 1.085 3 L CA 2.219 57.065 54.840 0.010 0.000 0.755 3 L CB -1.048 41.040 42.059 0.048 0.000 0.904 3 L HN 0.909 nan 8.230 nan 0.000 0.435 4 Q N -0.952 118.832 119.800 -0.027 0.000 2.096 4 Q HA -0.275 4.064 4.340 -0.001 0.000 0.204 4 Q C 2.187 178.077 176.000 -0.183 0.000 0.982 4 Q CA 2.137 57.838 55.803 -0.170 0.000 0.850 4 Q CB -0.095 28.399 28.738 -0.407 0.000 0.901 4 Q HN 0.665 nan 8.270 nan 0.000 0.422 5 Q N -0.050 119.676 119.800 -0.124 0.000 2.084 5 Q HA -0.187 4.153 4.340 -0.001 0.000 0.202 5 Q C 1.925 177.884 176.000 -0.068 0.000 0.978 5 Q CA 1.574 57.321 55.803 -0.094 0.000 0.844 5 Q CB 0.042 28.742 28.738 -0.063 0.000 0.898 5 Q HN 0.475 nan 8.270 nan 0.000 0.426 6 E N 0.512 120.679 120.200 -0.055 0.000 2.077 6 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 6 E C 1.979 178.538 176.600 -0.068 0.000 0.989 6 E CA 0.914 57.295 56.400 -0.031 0.000 0.800 6 E CB -0.075 29.627 29.700 0.002 0.000 0.746 6 E HN 0.359 nan 8.360 nan 0.000 0.452 7 I N 0.913 121.373 120.570 -0.184 0.000 2.179 7 I HA -0.280 3.890 4.170 -0.001 0.000 0.242 7 I C 2.380 178.430 176.117 -0.112 0.000 1.088 7 I CA 1.060 62.167 61.300 -0.321 0.000 1.357 7 I CB -0.219 37.504 38.000 -0.462 0.000 1.051 7 I HN 0.104 nan 8.210 nan 0.000 0.409 8 I N 0.348 120.864 120.570 -0.091 0.000 2.163 8 I HA -0.362 3.807 4.170 -0.001 0.000 0.243 8 I C 2.730 178.828 176.117 -0.032 0.000 1.085 8 I CA 1.623 62.886 61.300 -0.061 0.000 1.347 8 I CB -0.392 37.554 38.000 -0.090 0.000 1.044 8 I HN 0.350 nan 8.210 nan 0.000 0.408 9 Q N 0.995 120.780 119.800 -0.025 0.000 2.084 9 Q HA -0.218 4.121 4.340 -0.001 0.000 0.202 9 Q C 2.298 178.316 176.000 0.030 0.000 0.978 9 Q CA 1.914 57.717 55.803 0.000 0.000 0.844 9 Q CB -0.131 28.608 28.738 0.002 0.000 0.898 9 Q HN 0.527 nan 8.270 nan 0.000 0.426 10 A N 0.566 123.416 122.820 0.049 0.000 1.933 10 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 10 A C 1.912 179.565 177.584 0.116 0.000 1.175 10 A CA 1.224 53.322 52.037 0.101 0.000 0.628 10 A CB -0.481 18.623 19.000 0.173 0.000 0.814 10 A HN 0.471 nan 8.150 nan 0.000 0.444 11 L N -1.641 119.620 121.223 0.063 0.000 2.529 11 L HA 0.210 4.550 4.340 -0.001 0.000 0.223 11 L C 1.663 178.468 176.870 -0.109 0.000 1.113 11 L CA 0.493 55.316 54.840 -0.029 0.000 0.861 11 L CB -0.186 41.848 42.059 -0.040 0.000 1.012 11 L HN 0.572 nan 8.230 nan 0.000 0.461 12 G N 0.663 109.453 108.800 -0.017 0.000 2.143 12 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.248 12 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.248 12 G C 0.364 175.238 174.900 -0.043 0.000 0.991 12 G CA 0.131 45.224 45.100 -0.013 0.000 0.689 12 G HN 0.493 nan 8.290 nan 0.000 0.522 13 A N -0.370 122.420 122.820 -0.050 0.000 2.388 13 A HA 0.702 5.022 4.320 -0.001 0.000 0.257 13 A C 0.513 178.078 177.584 -0.031 0.000 1.095 13 A CA 0.380 52.391 52.037 -0.044 0.000 0.791 13 A CB 0.549 19.529 19.000 -0.034 0.000 1.029 13 A HN 0.457 nan 8.150 nan 0.000 0.489 14 K N 2.273 122.657 120.400 -0.026 0.000 2.328 14 K HA 0.430 4.749 4.320 -0.001 0.000 0.246 14 K C -2.180 174.420 176.600 -0.001 0.000 0.955 14 K CA -1.844 54.436 56.287 -0.011 0.000 0.817 14 K CB 1.859 34.357 32.500 -0.003 0.000 1.208 14 K HN 0.265 nan 8.250 nan 0.000 0.432 15 P HA -0.137 nan 4.420 nan 0.000 0.218 15 P C -0.593 176.759 177.300 0.086 0.000 1.149 15 P CA 1.296 64.417 63.100 0.034 0.000 0.817 15 P CB 0.145 31.863 31.700 0.029 0.000 0.785 16 H N -1.328 117.728 119.070 -0.023 0.000 2.894 16 H HA 0.552 5.108 4.556 -0.001 0.000 0.367 16 H C -1.111 174.203 175.328 -0.024 0.000 1.144 16 H CA -1.168 54.867 56.048 -0.022 0.000 1.180 16 H CB 1.060 30.811 29.762 -0.019 0.000 1.758 16 H HN -0.232 nan 8.280 nan 0.000 0.541 17 I N 1.255 121.428 120.570 -0.661 0.000 2.934 17 I HA 0.452 4.621 4.170 -0.001 0.000 0.306 17 I C -1.031 174.757 176.117 -0.549 0.000 1.110 17 I CA -1.037 60.003 61.300 -0.434 0.000 1.019 17 I CB 1.984 39.857 38.000 -0.211 0.000 1.227 17 I HN 0.618 nan 8.210 nan 0.000 0.434 18 N N 4.159 122.723 118.700 -0.226 0.000 2.439 18 N HA 0.438 5.178 4.740 -0.001 0.000 0.249 18 N C -2.157 173.293 175.510 -0.100 0.000 1.003 18 N CA -2.343 50.639 53.050 -0.113 0.000 0.942 18 N CB 1.579 40.060 38.487 -0.011 0.000 1.115 18 N HN 0.375 nan 8.380 nan 0.000 0.505 19 P HA -0.096 nan 4.420 nan 0.000 0.215 19 P C 0.658 177.924 177.300 -0.058 0.000 1.157 19 P CA 1.337 64.385 63.100 -0.088 0.000 0.868 19 P CB 0.512 32.160 31.700 -0.087 0.000 0.788 20 E N -0.377 119.799 120.200 -0.040 0.000 2.118 20 E HA -0.207 4.142 4.350 -0.001 0.000 0.195 20 E C 2.062 178.648 176.600 -0.022 0.000 0.992 20 E CA 1.132 57.517 56.400 -0.025 0.000 0.804 20 E CB -0.730 28.961 29.700 -0.015 0.000 0.741 20 E HN 0.428 nan 8.360 nan 0.000 0.458 21 E N 0.406 120.592 120.200 -0.023 0.000 2.077 21 E HA -0.220 4.130 4.350 -0.001 0.000 0.193 21 E C 1.546 178.133 176.600 -0.022 0.000 0.989 21 E CA 1.013 57.403 56.400 -0.017 0.000 0.800 21 E CB 0.153 29.844 29.700 -0.015 0.000 0.746 21 E HN 0.144 nan 8.360 nan 0.000 0.452 22 E N 0.490 120.667 120.200 -0.037 0.000 2.107 22 E HA -0.134 4.215 4.350 -0.001 0.000 0.191 22 E C 2.243 178.826 176.600 -0.027 0.000 0.982 22 E CA 0.600 56.977 56.400 -0.038 0.000 0.809 22 E CB -0.168 29.496 29.700 -0.060 0.000 0.756 22 E HN 0.444 nan 8.360 nan 0.000 0.459 23 I N 0.951 121.502 120.570 -0.031 0.000 2.163 23 I HA -0.295 3.874 4.170 -0.001 0.000 0.243 23 I C 2.652 178.763 176.117 -0.011 0.000 1.085 23 I CA 1.108 62.393 61.300 -0.025 0.000 1.347 23 I CB -0.179 37.804 38.000 -0.029 0.000 1.044 23 I HN 0.012 nan 8.210 nan 0.000 0.408 24 R N 1.309 121.804 120.500 -0.008 0.000 2.081 24 R HA -0.166 4.173 4.340 -0.001 0.000 0.235 24 R C 2.307 178.620 176.300 0.021 0.000 1.131 24 R CA 1.613 57.715 56.100 0.002 0.000 0.960 24 R CB -0.632 29.668 30.300 0.000 0.000 0.856 24 R HN 0.216 nan 8.270 nan 0.000 0.436 25 R N -0.378 120.132 120.500 0.017 0.000 2.083 25 R HA -0.084 4.255 4.340 -0.001 0.000 0.237 25 R C 2.055 178.403 176.300 0.080 0.000 1.137 25 R CA 2.044 58.163 56.100 0.031 0.000 0.951 25 R CB -0.319 29.981 30.300 -0.001 0.000 0.851 25 R HN 0.235 nan 8.270 nan 0.000 0.434 26 S N -0.185 115.558 115.700 0.071 0.000 2.356 26 S HA -0.103 4.366 4.470 -0.001 0.000 0.223 26 S C 1.928 176.610 174.600 0.137 0.000 1.032 26 S CA 1.357 59.638 58.200 0.136 0.000 1.005 26 S CB -0.120 63.126 63.200 0.075 0.000 0.867 26 S HN 0.170 nan 8.310 nan 0.000 0.449 27 V N 2.273 122.221 119.914 0.056 0.000 2.295 27 V HA -0.174 3.945 4.120 -0.001 0.000 0.246 27 V C 2.051 178.167 176.094 0.038 0.000 1.049 27 V CA 1.849 64.159 62.300 0.018 0.000 1.024 27 V CB -0.696 31.118 31.823 -0.015 0.000 0.648 27 V HN 0.348 nan 8.190 nan 0.000 0.447 28 D N -0.618 119.821 120.400 0.064 0.000 2.178 28 D HA -0.147 4.493 4.640 -0.001 0.000 0.202 28 D C 1.811 178.191 176.300 0.134 0.000 0.974 28 D CA 0.996 55.040 54.000 0.073 0.000 0.841 28 D CB -0.260 40.579 40.800 0.064 0.000 0.953 28 D HN 0.458 nan 8.370 nan 0.000 0.478 29 F N 1.364 121.324 119.950 0.016 0.000 2.075 29 F HA -0.123 4.404 4.527 -0.001 0.000 0.297 29 F C 1.957 177.795 175.800 0.063 0.000 1.113 29 F CA 1.194 59.217 58.000 0.037 0.000 1.218 29 F CB -0.613 38.397 39.000 0.017 0.000 0.984 29 F HN -0.107 nan 8.300 nan 0.000 0.472 30 L N 0.285 121.387 121.223 -0.201 0.000 2.042 30 L HA -0.250 4.089 4.340 -0.001 0.000 0.210 30 L C 2.534 179.336 176.870 -0.113 0.000 1.076 30 L CA 1.841 56.512 54.840 -0.281 0.000 0.749 30 L CB -0.773 41.190 42.059 -0.161 0.000 0.893 30 L HN 0.113 nan 8.230 nan 0.000 0.432 31 K N 0.014 120.386 120.400 -0.047 0.000 2.057 31 K HA -0.131 4.189 4.320 -0.001 0.000 0.207 31 K C 2.248 178.839 176.600 -0.015 0.000 1.049 31 K CA 1.381 57.653 56.287 -0.025 0.000 0.931 31 K CB -0.311 32.181 32.500 -0.014 0.000 0.714 31 K HN 0.279 nan 8.250 nan 0.000 0.440 32 A N 0.589 123.417 122.820 0.013 0.000 1.933 32 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 32 A C 2.041 179.627 177.584 0.005 0.000 1.175 32 A CA 1.187 53.236 52.037 0.020 0.000 0.628 32 A CB -0.681 18.366 19.000 0.078 0.000 0.814 32 A HN 0.367 nan 8.150 nan 0.000 0.444 33 Y N 0.390 120.631 120.300 -0.099 0.000 2.114 33 Y HA -0.157 4.393 4.550 -0.001 0.000 0.284 33 Y C 2.063 177.949 175.900 -0.022 0.000 1.143 33 Y CA 1.915 59.975 58.100 -0.065 0.000 1.135 33 Y CB -0.290 38.036 38.460 -0.224 0.000 0.980 33 Y HN 0.222 nan 8.280 nan 0.000 0.499 34 L N -0.028 121.213 121.223 0.030 0.000 2.042 34 L HA -0.287 4.052 4.340 -0.001 0.000 0.210 34 L C 2.347 179.134 176.870 -0.138 0.000 1.076 34 L CA 1.771 56.581 54.840 -0.050 0.000 0.749 34 L CB -0.524 41.515 42.059 -0.033 0.000 0.893 34 L HN 0.157 nan 8.230 nan 0.000 0.432 35 K N -0.759 119.567 120.400 -0.124 0.000 2.147 35 K HA -0.115 4.204 4.320 -0.001 0.000 0.205 35 K C 2.006 178.471 176.600 -0.226 0.000 1.049 35 K CA 1.629 57.831 56.287 -0.142 0.000 0.936 35 K CB -0.186 32.255 32.500 -0.099 0.000 0.722 35 K HN 0.293 nan 8.250 nan 0.000 0.446 36 T N -0.194 114.160 114.554 -0.332 0.000 2.951 36 T HA -0.088 4.262 4.350 -0.001 0.000 0.268 36 T C 0.056 174.257 174.700 -0.831 0.000 1.073 36 T CA 1.053 62.808 62.100 -0.575 0.000 1.134 36 T CB -0.043 68.388 68.868 -0.729 0.000 0.884 36 T HN 0.121 nan 8.240 nan 0.000 0.479 37 Y N 1.080 121.128 120.300 -0.421 0.000 2.747 37 Y HA 0.310 4.859 4.550 -0.001 0.000 0.362 37 Y C -1.964 173.475 175.900 -0.768 0.000 1.026 37 Y CA -3.048 54.675 58.100 -0.628 0.000 1.135 37 Y CB 1.065 39.045 38.460 -0.799 0.000 1.175 37 Y HN 0.050 nan 8.280 nan 0.000 0.643 38 P HA -0.170 nan 4.420 nan 0.000 0.231 38 P C 1.118 178.319 177.300 -0.165 0.000 1.158 38 P CA 1.058 64.035 63.100 -0.204 0.000 0.763 38 P CB -0.249 31.399 31.700 -0.086 0.000 0.805 39 F N -1.222 118.728 119.950 -0.000 0.000 2.502 39 F HA 0.114 4.640 4.527 -0.001 0.000 0.298 39 F C 0.972 176.756 175.800 -0.027 0.000 1.111 39 F CA -0.360 57.611 58.000 -0.048 0.000 1.445 39 F CB -1.580 37.420 39.000 -0.000 0.000 1.081 39 F HN -0.299 nan 8.300 nan 0.000 0.558 40 L N 2.304 123.273 121.223 -0.423 0.000 2.410 40 L HA 0.190 4.530 4.340 -0.001 0.000 0.273 40 L C 0.961 177.797 176.870 -0.057 0.000 1.152 40 L CA -0.207 54.547 54.840 -0.143 0.000 0.855 40 L CB 0.750 42.677 42.059 -0.220 0.000 1.129 40 L HN 0.098 nan 8.230 nan 0.000 0.463 41 K N 0.922 121.345 120.400 0.038 0.000 2.450 41 K HA 0.265 4.585 4.320 -0.001 0.000 0.206 41 K C -0.222 176.398 176.600 0.034 0.000 1.148 41 K CA 0.114 56.416 56.287 0.025 0.000 1.014 41 K CB 1.219 33.743 32.500 0.040 0.000 0.966 41 K HN 0.488 nan 8.250 nan 0.000 0.566 42 S N 0.831 116.556 115.700 0.042 0.000 2.549 42 S HA 0.566 5.035 4.470 -0.001 0.000 0.280 42 S C -0.614 174.001 174.600 0.026 0.000 1.109 42 S CA -0.754 57.463 58.200 0.028 0.000 0.905 42 S CB 2.149 65.352 63.200 0.006 0.000 1.081 42 S HN 0.013 nan 8.310 nan 0.000 0.477 43 L N 2.345 123.606 121.223 0.063 0.000 2.296 43 L HA 0.644 4.983 4.340 -0.001 0.000 0.286 43 L C -1.023 175.878 176.870 0.051 0.000 1.023 43 L CA -0.833 54.066 54.840 0.098 0.000 0.812 43 L CB 1.487 43.671 42.059 0.207 0.000 1.223 43 L HN 0.345 nan 8.230 nan 0.000 0.421 44 V N 4.723 124.623 119.914 -0.024 0.000 2.459 44 V HA 0.555 4.674 4.120 -0.001 0.000 0.295 44 V C -0.541 175.526 176.094 -0.046 0.000 1.029 44 V CA -0.594 61.638 62.300 -0.113 0.000 0.874 44 V CB 2.161 33.895 31.823 -0.149 0.000 0.985 44 V HN 0.480 nan 8.190 nan 0.000 0.438 45 L N 4.212 125.400 121.223 -0.058 0.000 2.505 45 L HA 0.819 5.159 4.340 -0.001 0.000 0.266 45 L C 0.228 177.108 176.870 0.016 0.000 0.954 45 L CA 0.057 54.927 54.840 0.049 0.000 0.852 45 L CB 1.898 44.109 42.059 0.253 0.000 1.282 45 L HN 0.712 nan 8.230 nan 0.000 0.403 46 G N 5.462 114.277 108.800 0.025 0.000 2.361 46 G HA2 0.493 4.453 3.960 -0.001 0.000 0.260 46 G HA3 0.493 4.453 3.960 -0.001 0.000 0.260 46 G C -0.349 174.586 174.900 0.058 0.000 1.261 46 G CA -0.208 44.910 45.100 0.029 0.000 0.897 46 G HN 0.892 nan 8.290 nan 0.000 0.499 47 I N 0.518 121.122 120.570 0.056 0.000 2.474 47 I HA 0.665 4.835 4.170 -0.001 0.000 0.294 47 I C 0.588 176.742 176.117 0.061 0.000 1.005 47 I CA -0.915 60.431 61.300 0.076 0.000 1.113 47 I CB 2.549 40.609 38.000 0.100 0.000 1.289 47 I HN 0.374 nan 8.210 nan 0.000 0.436 48 S N 2.187 117.925 115.700 0.063 0.000 2.649 48 S HA 0.459 4.928 4.470 -0.001 0.000 0.246 48 S C 1.286 175.918 174.600 0.054 0.000 1.057 48 S CA 0.268 58.501 58.200 0.054 0.000 1.051 48 S CB 0.782 64.011 63.200 0.049 0.000 1.018 48 S HN 1.749 nan 8.310 nan 0.000 0.569 49 G N 0.713 109.549 108.800 0.060 0.000 2.176 49 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.232 49 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.232 49 G C 0.483 175.407 174.900 0.040 0.000 0.986 49 G CA -0.176 44.956 45.100 0.054 0.000 0.643 49 G HN 1.101 nan 8.290 nan 0.000 0.522 50 G N -0.807 108.018 108.800 0.043 0.000 2.537 50 G HA2 0.488 4.447 3.960 -0.001 0.000 0.273 50 G HA3 0.488 4.447 3.960 -0.001 0.000 0.273 50 G C 0.788 175.708 174.900 0.034 0.000 1.189 50 G CA 0.815 45.935 45.100 0.033 0.000 0.881 50 G HN 0.490 nan 8.290 nan 0.000 0.535 51 Q N -0.440 119.373 119.800 0.022 0.000 2.014 51 Q HA -0.205 4.134 4.340 -0.001 0.000 0.207 51 Q C 1.669 177.676 176.000 0.011 0.000 0.993 51 Q CA 2.360 58.173 55.803 0.017 0.000 0.850 51 Q CB -0.126 28.606 28.738 -0.009 0.000 0.916 51 Q HN 0.626 nan 8.270 nan 0.000 0.417 52 D N -0.016 120.399 120.400 0.025 0.000 2.097 52 D HA -0.143 4.497 4.640 -0.001 0.000 0.195 52 D C 2.157 178.491 176.300 0.056 0.000 0.989 52 D CA 1.809 55.837 54.000 0.047 0.000 0.827 52 D CB -0.435 40.443 40.800 0.131 0.000 0.966 52 D HN 0.426 nan 8.370 nan 0.000 0.456 53 S N -0.352 115.387 115.700 0.066 0.000 2.406 53 S HA -0.090 4.380 4.470 -0.001 0.000 0.228 53 S C 2.012 176.661 174.600 0.082 0.000 1.020 53 S CA 1.223 59.469 58.200 0.076 0.000 0.965 53 S CB -0.607 62.642 63.200 0.081 0.000 0.798 53 S HN 0.108 nan 8.310 nan 0.000 0.488 54 T N 2.888 117.492 114.554 0.082 0.000 2.708 54 T HA 0.024 4.373 4.350 -0.001 0.000 0.266 54 T C 1.659 176.424 174.700 0.109 0.000 1.037 54 T CA 1.385 63.556 62.100 0.118 0.000 1.146 54 T CB -0.571 68.371 68.868 0.123 0.000 0.865 54 T HN 0.302 nan 8.240 nan 0.000 0.435 55 L N 1.637 122.896 121.223 0.060 0.000 1.994 55 L HA 0.109 4.448 4.340 -0.001 0.000 0.208 55 L C 2.637 179.501 176.870 -0.010 0.000 1.071 55 L CA 2.047 56.901 54.840 0.024 0.000 0.745 55 L CB -1.224 40.819 42.059 -0.028 0.000 0.892 55 L HN 0.221 nan 8.230 nan 0.000 0.431 56 A N -0.641 122.179 122.820 -0.001 0.000 1.972 56 A HA -0.069 4.250 4.320 -0.001 0.000 0.219 56 A C 2.304 179.833 177.584 -0.091 0.000 1.169 56 A CA 1.547 53.574 52.037 -0.018 0.000 0.635 56 A CB -1.535 17.481 19.000 0.027 0.000 0.810 56 A HN 0.565 nan 8.150 nan 0.000 0.446 57 G N -0.264 108.493 108.800 -0.071 0.000 2.402 57 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.216 57 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.216 57 G C 1.630 176.253 174.900 -0.461 0.000 1.162 57 G CA 1.369 46.340 45.100 -0.215 0.000 0.777 57 G HN 0.527 nan 8.290 nan 0.000 0.539 58 K N 0.495 120.740 120.400 -0.258 0.000 2.057 58 K HA 0.091 4.410 4.320 -0.001 0.000 0.207 58 K C 2.467 178.886 176.600 -0.301 0.000 1.049 58 K CA 0.921 57.015 56.287 -0.322 0.000 0.931 58 K CB -0.600 31.756 32.500 -0.240 0.000 0.714 58 K HN 0.343 nan 8.250 nan 0.000 0.440 59 L N 0.076 121.170 121.223 -0.215 0.000 2.046 59 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 59 L C 2.308 179.041 176.870 -0.228 0.000 1.077 59 L CA 1.439 56.178 54.840 -0.169 0.000 0.747 59 L CB -0.516 41.487 42.059 -0.093 0.000 0.896 59 L HN 0.131 nan 8.230 nan 0.000 0.432 60 S N -1.114 114.378 115.700 -0.346 0.000 2.368 60 S HA -0.175 4.294 4.470 -0.001 0.000 0.225 60 S C 1.071 175.379 174.600 -0.486 0.000 1.030 60 S CA 0.741 58.695 58.200 -0.409 0.000 0.999 60 S CB -0.201 62.686 63.200 -0.521 0.000 0.844 60 S HN 0.312 nan 8.310 nan 0.000 0.459 64 I N 1.572 122.112 120.570 -0.049 0.000 2.179 64 I HA -0.196 3.973 4.170 -0.001 0.000 0.242 64 I C 2.970 179.078 176.117 -0.015 0.000 1.088 64 I CA 2.055 63.349 61.300 -0.011 0.000 1.357 64 I CB -1.438 36.587 38.000 0.042 0.000 1.051 64 I HN 0.475 nan 8.210 nan 0.000 0.409 65 A N 0.512 123.314 122.820 -0.029 0.000 1.908 65 A HA -0.221 4.098 4.320 -0.001 0.000 0.218 65 A C 2.243 179.811 177.584 -0.026 0.000 1.181 65 A CA 1.692 53.713 52.037 -0.027 0.000 0.627 65 A CB -0.622 18.353 19.000 -0.041 0.000 0.818 65 A HN 0.490 nan 8.150 nan 0.000 0.445 66 E N -0.883 119.297 120.200 -0.033 0.000 2.051 66 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 66 E C 1.957 178.543 176.600 -0.023 0.000 0.991 66 E CA 1.194 57.577 56.400 -0.028 0.000 0.799 66 E CB -0.265 29.417 29.700 -0.030 0.000 0.748 66 E HN 0.457 nan 8.360 nan 0.000 0.449 67 L N 1.377 122.586 121.223 -0.024 0.000 2.083 67 L HA -0.161 4.179 4.340 -0.001 0.000 0.209 67 L C 2.393 179.250 176.870 -0.020 0.000 1.083 67 L CA 1.631 56.457 54.840 -0.023 0.000 0.752 67 L CB -0.301 41.742 42.059 -0.026 0.000 0.899 67 L HN -0.055 nan 8.230 nan 0.000 0.433 68 R N -0.554 119.936 120.500 -0.016 0.000 2.081 68 R HA -0.221 4.118 4.340 -0.001 0.000 0.235 68 R C 2.307 178.599 176.300 -0.013 0.000 1.131 68 R CA 1.834 57.926 56.100 -0.013 0.000 0.960 68 R CB -0.265 30.031 30.300 -0.007 0.000 0.856 68 R HN 0.581 nan 8.270 nan 0.000 0.436 69 E N 0.219 120.410 120.200 -0.014 0.000 2.072 69 E HA -0.199 4.151 4.350 -0.001 0.000 0.191 69 E C 1.596 178.188 176.600 -0.014 0.000 0.985 69 E CA 1.418 57.810 56.400 -0.013 0.000 0.801 69 E CB 0.111 29.802 29.700 -0.014 0.000 0.750 69 E HN 0.469 nan 8.360 nan 0.000 0.452 70 E N -0.437 119.753 120.200 -0.016 0.000 2.077 70 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 70 E C 2.087 178.677 176.600 -0.017 0.000 0.989 70 E CA 1.811 58.202 56.400 -0.016 0.000 0.800 70 E CB 0.009 29.698 29.700 -0.018 0.000 0.746 70 E HN 0.416 nan 8.360 nan 0.000 0.452 71 T N -3.619 110.924 114.554 -0.019 0.000 3.037 71 T HA 0.232 4.581 4.350 -0.001 0.000 0.251 71 T C 1.612 176.302 174.700 -0.017 0.000 1.079 71 T CA 0.379 62.467 62.100 -0.020 0.000 1.067 71 T CB 0.585 69.438 68.868 -0.025 0.000 0.948 71 T HN 0.275 nan 8.240 nan 0.000 0.496 72 G N 1.698 110.490 108.800 -0.014 0.000 2.155 72 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.257 72 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.257 72 G C -0.174 174.718 174.900 -0.012 0.000 0.983 72 G CA 0.180 45.273 45.100 -0.012 0.000 0.676 72 G HN 0.691 nan 8.290 nan 0.000 0.528 73 D N 0.482 120.874 120.400 -0.014 0.000 2.422 73 D HA 0.291 4.930 4.640 -0.001 0.000 0.227 73 D C 1.384 177.678 176.300 -0.010 0.000 1.190 73 D CA -0.621 53.371 54.000 -0.014 0.000 0.905 73 D CB -0.079 40.709 40.800 -0.020 0.000 1.034 73 D HN 0.101 nan 8.370 nan 0.000 0.507 74 N N 2.367 121.063 118.700 -0.007 0.000 2.550 74 N HA -0.059 4.680 4.740 -0.001 0.000 0.186 74 N C 1.319 176.829 175.510 0.000 0.000 1.110 74 N CA 0.337 53.385 53.050 -0.003 0.000 0.912 74 N CB 0.234 38.720 38.487 -0.002 0.000 0.968 74 N HN 0.479 nan 8.380 nan 0.000 0.448 75 A N 0.366 123.184 122.820 -0.002 0.000 2.067 75 A HA 0.081 4.401 4.320 -0.001 0.000 0.217 75 A C 0.972 178.560 177.584 0.006 0.000 1.156 75 A CA 0.039 52.077 52.037 0.002 0.000 0.683 75 A CB -0.221 18.776 19.000 -0.004 0.000 0.808 75 A HN 0.191 nan 8.150 nan 0.000 0.455 76 L N 0.957 122.182 121.223 0.003 0.000 2.513 76 L HA 0.114 4.453 4.340 -0.001 0.000 0.272 76 L C 0.204 177.088 176.870 0.022 0.000 1.187 76 L CA 0.381 55.227 54.840 0.009 0.000 0.895 76 L CB 0.264 42.324 42.059 0.002 0.000 1.147 76 L HN 0.445 nan 8.230 nan 0.000 0.483 77 Q N 2.550 122.371 119.800 0.034 0.000 2.379 77 Q HA 0.391 4.730 4.340 -0.001 0.000 0.278 77 Q C -1.492 174.562 176.000 0.089 0.000 1.068 77 Q CA -0.801 55.029 55.803 0.044 0.000 0.816 77 Q CB 3.264 32.006 28.738 0.006 0.000 1.387 77 Q HN 0.422 nan 8.270 nan 0.000 0.413 78 F N 3.483 123.415 119.950 -0.029 0.000 2.415 78 F HA 0.557 5.084 4.527 -0.001 0.000 0.348 78 F C -1.172 174.610 175.800 -0.030 0.000 1.119 78 F CA -0.746 57.233 58.000 -0.035 0.000 1.069 78 F CB 0.553 39.528 39.000 -0.042 0.000 1.124 78 F HN 0.377 nan 8.300 nan 0.000 0.472 79 I N 6.828 126.881 120.570 -0.862 0.000 2.390 79 I HA 0.451 4.620 4.170 -0.001 0.000 0.283 79 I C -0.178 175.378 176.117 -0.936 0.000 1.016 79 I CA -0.844 60.037 61.300 -0.697 0.000 1.151 79 I CB 1.234 39.038 38.000 -0.326 0.000 1.293 79 I HN 0.780 nan 8.210 nan 0.000 0.458 80 A N 6.687 129.014 122.820 -0.821 0.000 2.331 80 A HA 0.716 5.036 4.320 -0.001 0.000 0.283 80 A C -0.315 177.141 177.584 -0.213 0.000 1.142 80 A CA -0.330 51.443 52.037 -0.441 0.000 0.812 80 A CB 0.731 19.629 19.000 -0.170 0.000 1.074 80 A HN 0.483 nan 8.150 nan 0.000 0.497 81 V N 3.872 123.714 119.914 -0.120 0.000 2.483 81 V HA 0.366 4.486 4.120 -0.001 0.000 0.297 81 V C 0.001 176.082 176.094 -0.021 0.000 1.027 81 V CA -0.662 61.596 62.300 -0.070 0.000 0.855 81 V CB 1.374 33.157 31.823 -0.066 0.000 0.995 81 V HN 0.954 nan 8.190 nan 0.000 0.424 82 R N 4.846 125.339 120.500 -0.011 0.000 2.265 82 R HA 0.608 4.947 4.340 -0.001 0.000 0.314 82 R C -0.759 175.550 176.300 0.015 0.000 1.053 82 R CA -0.374 55.733 56.100 0.010 0.000 0.931 82 R CB 1.003 31.310 30.300 0.012 0.000 1.024 82 R HN 0.619 nan 8.270 nan 0.000 0.457 83 L N 5.001 126.242 121.223 0.029 0.000 2.784 83 L HA 0.298 4.638 4.340 -0.001 0.000 0.241 83 L C -2.070 174.836 176.870 0.060 0.000 1.352 83 L CA -1.790 53.074 54.840 0.040 0.000 0.911 83 L CB 0.959 43.044 42.059 0.043 0.000 1.227 83 L HN 0.374 nan 8.230 nan 0.000 0.501 84 P HA -0.084 nan 4.420 nan 0.000 0.271 84 P C -1.089 176.276 177.300 0.108 0.000 1.218 84 P CA -0.051 63.092 63.100 0.072 0.000 0.780 84 P CB 0.773 32.496 31.700 0.039 0.000 0.901 85 Y N 2.698 123.001 120.300 0.005 0.000 2.594 85 Y HA 0.464 5.014 4.550 0.001 0.000 0.342 85 Y C 0.692 176.594 175.900 0.003 0.000 1.010 85 Y CA 0.854 58.956 58.100 0.003 0.000 1.270 85 Y CB -0.410 38.050 38.460 0.001 0.000 1.125 85 Y HN 0.908 nan 8.280 nan 0.000 0.513 86 G N 2.587 111.212 108.800 -0.292 0.000 2.699 86 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.686 86 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.686 86 G C -1.332 173.508 174.900 -0.101 0.000 1.301 86 G CA -0.691 44.258 45.100 -0.252 0.000 0.816 86 G HN 0.673 nan 8.290 nan 0.000 0.595 87 V N 1.680 121.544 119.914 -0.083 0.000 2.242 87 V HA 0.292 4.411 4.120 -0.001 0.000 0.242 87 V C 0.733 176.811 176.094 -0.026 0.000 1.240 87 V CA 1.260 63.535 62.300 -0.043 0.000 1.211 87 V CB 0.132 31.932 31.823 -0.038 0.000 1.338 87 V HN 0.785 nan 8.190 nan 0.000 0.499 88 Q N 3.401 123.195 119.800 -0.011 0.000 2.715 88 Q HA 0.744 5.083 4.340 -0.001 0.000 0.399 88 Q C 0.301 176.308 176.000 0.012 0.000 1.017 88 Q CA 0.205 56.012 55.803 0.007 0.000 1.077 88 Q CB 0.575 29.328 28.738 0.026 0.000 1.350 88 Q HN 0.799 nan 8.270 nan 0.000 0.421 89 A N 0.217 123.041 122.820 0.007 0.000 6.226 89 A HA -0.125 4.194 4.320 -0.001 0.000 0.254 89 A C -0.500 177.091 177.584 0.013 0.000 2.160 89 A CA 0.648 52.690 52.037 0.009 0.000 0.705 89 A CB -1.436 17.570 19.000 0.011 0.000 1.036 89 A HN 0.686 nan 8.150 nan 0.000 0.366 90 D N 0.286 120.695 120.400 0.015 0.000 2.391 90 D HA 0.527 5.167 4.640 -0.001 0.000 0.245 90 D C -0.462 175.852 176.300 0.024 0.000 1.069 90 D CA -0.044 53.967 54.000 0.019 0.000 0.831 90 D CB 1.315 42.125 40.800 0.016 0.000 1.204 90 D HN 0.593 nan 8.370 nan 0.000 0.503 91 E N 2.753 122.971 120.200 0.030 0.000 2.156 91 E HA 0.056 4.405 4.350 -0.001 0.000 0.279 91 E C 0.406 177.031 176.600 0.042 0.000 0.965 91 E CA -0.417 56.004 56.400 0.035 0.000 0.789 91 E CB 1.627 31.351 29.700 0.039 0.000 1.098 91 E HN 0.347 nan 8.360 nan 0.000 0.397 92 Q N 2.891 122.717 119.800 0.042 0.000 2.124 92 Q HA -0.174 4.165 4.340 -0.001 0.000 0.202 92 Q C 0.809 176.861 176.000 0.086 0.000 0.977 92 Q CA 1.914 57.749 55.803 0.054 0.000 0.850 92 Q CB 0.150 28.910 28.738 0.037 0.000 0.901 92 Q HN 0.600 nan 8.270 nan 0.000 0.429 93 D N -1.004 119.448 120.400 0.088 0.000 2.117 93 D HA -0.159 4.480 4.640 -0.001 0.000 0.197 93 D C 1.844 178.190 176.300 0.076 0.000 0.987 93 D CA 1.159 55.217 54.000 0.098 0.000 0.829 93 D CB -0.603 40.242 40.800 0.075 0.000 0.961 93 D HN 0.349 nan 8.370 nan 0.000 0.460 94 C N 0.786 120.126 119.300 0.067 0.000 2.446 94 C HA -0.093 4.366 4.460 -0.001 0.000 0.277 94 C C 2.560 177.593 174.990 0.072 0.000 1.275 94 C CA 0.609 59.666 59.018 0.065 0.000 1.727 94 C CB -0.763 27.009 27.740 0.055 0.000 2.010 94 C HN 0.278 nan 8.230 nan 0.000 0.486 95 Q N 0.559 120.400 119.800 0.069 0.000 2.084 95 Q HA -0.139 4.200 4.340 -0.001 0.000 0.202 95 Q C 1.720 177.774 176.000 0.089 0.000 0.978 95 Q CA 1.716 57.560 55.803 0.070 0.000 0.844 95 Q CB -0.633 28.139 28.738 0.058 0.000 0.898 95 Q HN 0.687 nan 8.270 nan 0.000 0.426 96 D N 0.415 120.879 120.400 0.106 0.000 2.144 96 D HA -0.076 4.564 4.640 -0.001 0.000 0.200 96 D C 1.728 178.103 176.300 0.125 0.000 0.978 96 D CA 1.272 55.347 54.000 0.125 0.000 0.833 96 D CB -0.124 40.785 40.800 0.183 0.000 0.961 96 D HN 0.226 nan 8.370 nan 0.000 0.470 97 A N 0.700 123.588 122.820 0.114 0.000 1.898 97 A HA -0.118 4.201 4.320 -0.001 0.000 0.216 97 A C 2.348 180.041 177.584 0.182 0.000 1.181 97 A CA 0.802 52.935 52.037 0.161 0.000 0.620 97 A CB -0.692 18.383 19.000 0.124 0.000 0.819 97 A HN 0.179 nan 8.150 nan 0.000 0.442 98 I N -0.170 120.478 120.570 0.130 0.000 2.226 98 I HA -0.301 3.868 4.170 -0.001 0.000 0.245 98 I C 2.957 179.137 176.117 0.105 0.000 1.100 98 I CA 1.093 62.458 61.300 0.109 0.000 1.374 98 I CB -0.328 37.721 38.000 0.081 0.000 1.057 98 I HN 0.363 nan 8.210 nan 0.000 0.413 99 A N 0.489 123.380 122.820 0.118 0.000 1.933 99 A HA -0.261 4.058 4.320 -0.001 0.000 0.218 99 A C 2.201 179.878 177.584 0.154 0.000 1.175 99 A CA 1.559 53.666 52.037 0.116 0.000 0.628 99 A CB -0.847 18.222 19.000 0.114 0.000 0.814 99 A HN 0.491 nan 8.150 nan 0.000 0.444 100 F N 0.371 120.338 119.950 0.027 0.000 2.187 100 F HA 0.013 4.539 4.527 -0.001 0.000 0.295 100 F C 1.836 177.641 175.800 0.010 0.000 1.091 100 F CA 1.203 59.212 58.000 0.015 0.000 1.308 100 F CB -0.228 38.775 39.000 0.005 0.000 1.030 100 F HN 0.156 nan 8.300 nan 0.000 0.487 101 I N -0.136 120.333 120.570 -0.169 0.000 2.353 101 I HA -0.191 3.979 4.170 -0.001 0.000 0.248 101 I C 0.495 176.524 176.117 -0.147 0.000 1.119 101 I CA 0.664 61.803 61.300 -0.269 0.000 1.417 101 I CB -0.444 37.522 38.000 -0.057 0.000 1.078 101 I HN 0.085 nan 8.210 nan 0.000 0.421 102 Q N 0.290 120.068 119.800 -0.037 0.000 2.453 102 Q HA -0.142 4.197 4.340 -0.001 0.000 0.330 102 Q C -2.174 173.854 176.000 0.046 0.000 1.417 102 Q CA 0.311 56.114 55.803 0.000 0.000 0.902 102 Q CB -1.746 26.975 28.738 -0.029 0.000 1.154 102 Q HN 0.339 nan 8.270 nan 0.000 0.395 103 P HA 0.062 nan 4.420 nan 0.000 0.271 103 P C 0.668 178.035 177.300 0.112 0.000 1.218 103 P CA -0.186 63.050 63.100 0.226 0.000 0.780 103 P CB 0.682 32.522 31.700 0.234 0.000 0.901 104 D N 0.833 121.307 120.400 0.123 0.000 2.149 104 D HA -0.118 4.521 4.640 -0.001 0.000 0.198 104 D C 0.924 177.223 176.300 -0.002 0.000 0.990 104 D CA 1.652 55.680 54.000 0.048 0.000 0.839 104 D CB 0.300 41.131 40.800 0.053 0.000 0.948 104 D HN 0.415 nan 8.370 nan 0.000 0.460 105 R N -0.388 120.081 120.500 -0.052 0.000 2.626 105 R HA 0.441 4.780 4.340 -0.001 0.000 0.274 105 R C -1.998 174.231 176.300 -0.119 0.000 1.031 105 R CA -0.467 55.585 56.100 -0.079 0.000 0.898 105 R CB 2.010 32.254 30.300 -0.092 0.000 1.222 105 R HN -0.254 nan 8.270 nan 0.000 0.455 106 V N 5.655 125.523 119.914 -0.077 0.000 2.483 106 V HA 0.473 4.593 4.120 -0.001 0.000 0.297 106 V C -0.409 175.648 176.094 -0.062 0.000 1.027 106 V CA -0.731 61.524 62.300 -0.074 0.000 0.855 106 V CB 1.685 33.489 31.823 -0.032 0.000 0.995 106 V HN 0.610 nan 8.190 nan 0.000 0.424 107 L N 3.534 124.714 121.223 -0.072 0.000 2.334 107 L HA 0.725 5.064 4.340 -0.001 0.000 0.273 107 L C -0.044 176.805 176.870 -0.036 0.000 1.013 107 L CA -0.327 54.481 54.840 -0.053 0.000 0.816 107 L CB 2.419 44.440 42.059 -0.063 0.000 1.278 107 L HN 0.556 nan 8.230 nan 0.000 0.431 108 T N 1.959 116.499 114.554 -0.023 0.000 2.815 108 T HA 0.498 4.848 4.350 -0.001 0.000 0.289 108 T C -0.547 174.147 174.700 -0.010 0.000 1.000 108 T CA -0.380 61.712 62.100 -0.012 0.000 0.958 108 T CB 1.613 70.477 68.868 -0.007 0.000 0.944 108 T HN 0.177 nan 8.240 nan 0.000 0.442 109 V N 4.222 124.134 119.914 -0.004 0.000 2.376 109 V HA 0.409 4.529 4.120 -0.001 0.000 0.287 109 V C -0.036 176.062 176.094 0.007 0.000 1.015 109 V CA -1.112 61.188 62.300 -0.001 0.000 0.834 109 V CB 1.520 33.344 31.823 0.001 0.000 1.001 109 V HN 0.760 nan 8.190 nan 0.000 0.428 110 N N 4.511 123.210 118.700 -0.003 0.000 2.402 110 N HA 0.204 4.944 4.740 -0.001 0.000 0.252 110 N C 0.866 176.373 175.510 -0.005 0.000 1.118 110 N CA -0.378 52.665 53.050 -0.011 0.000 0.945 110 N CB 0.951 39.416 38.487 -0.036 0.000 1.147 110 N HN 0.770 nan 8.380 nan 0.000 0.495 111 I N 0.963 121.550 120.570 0.029 0.000 3.564 111 I HA 0.083 4.252 4.170 -0.001 0.000 0.294 111 I C 1.792 177.949 176.117 0.067 0.000 1.289 111 I CA 0.270 61.611 61.300 0.067 0.000 1.325 111 I CB 0.089 38.163 38.000 0.124 0.000 1.039 111 I HN 0.348 nan 8.210 nan 0.000 0.474 112 K N 2.068 122.421 120.400 -0.077 0.000 2.057 112 K HA -0.084 4.235 4.320 -0.001 0.000 0.207 112 K C 2.184 178.731 176.600 -0.090 0.000 1.049 112 K CA 1.705 57.834 56.287 -0.263 0.000 0.931 112 K CB -0.487 31.614 32.500 -0.665 0.000 0.714 112 K HN 0.467 nan 8.250 nan 0.000 0.440 113 G N 0.357 109.116 108.800 -0.069 0.000 2.446 113 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.217 113 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.217 113 G C 1.559 176.463 174.900 0.006 0.000 1.168 113 G CA 1.034 46.115 45.100 -0.031 0.000 0.771 113 G HN 0.456 nan 8.290 nan 0.000 0.551 114 A N -0.051 122.782 122.820 0.021 0.000 1.898 114 A HA 0.130 4.450 4.320 -0.001 0.000 0.216 114 A C 2.608 180.225 177.584 0.055 0.000 1.181 114 A CA 1.750 53.808 52.037 0.034 0.000 0.620 114 A CB -0.564 18.457 19.000 0.036 0.000 0.819 114 A HN 0.260 nan 8.150 nan 0.000 0.442 115 V N 0.256 120.226 119.914 0.094 0.000 2.343 115 V HA -0.250 3.869 4.120 -0.001 0.000 0.247 115 V C 2.544 178.699 176.094 0.102 0.000 1.051 115 V CA 1.918 64.291 62.300 0.123 0.000 1.036 115 V CB -0.767 31.196 31.823 0.234 0.000 0.654 115 V HN 0.566 nan 8.190 nan 0.000 0.451 116 L N -0.008 121.273 121.223 0.096 0.000 2.083 116 L HA -0.134 4.205 4.340 -0.001 0.000 0.209 116 L C 2.698 179.592 176.870 0.041 0.000 1.083 116 L CA 1.425 56.304 54.840 0.066 0.000 0.752 116 L CB -0.772 41.311 42.059 0.039 0.000 0.899 116 L HN 0.368 nan 8.230 nan 0.000 0.433 117 A N -0.561 122.278 122.820 0.032 0.000 1.898 117 A HA -0.163 4.157 4.320 -0.001 0.000 0.216 117 A C 2.517 180.115 177.584 0.024 0.000 1.181 117 A CA 1.869 53.919 52.037 0.022 0.000 0.620 117 A CB -0.535 18.475 19.000 0.017 0.000 0.819 117 A HN 0.347 nan 8.150 nan 0.000 0.442 118 S N -0.019 115.699 115.700 0.030 0.000 2.359 118 S HA -0.194 4.276 4.470 -0.001 0.000 0.224 118 S C 1.826 176.441 174.600 0.025 0.000 1.035 118 S CA 1.656 59.872 58.200 0.026 0.000 1.018 118 S CB -0.351 62.866 63.200 0.029 0.000 0.876 118 S HN 0.709 nan 8.310 nan 0.000 0.448 119 E N 0.556 120.775 120.200 0.031 0.000 2.106 119 E HA -0.197 4.152 4.350 -0.001 0.000 0.192 119 E C 2.235 178.849 176.600 0.023 0.000 0.984 119 E CA 0.957 57.374 56.400 0.028 0.000 0.806 119 E CB -0.140 29.582 29.700 0.036 0.000 0.750 119 E HN 0.325 nan 8.360 nan 0.000 0.458 120 Q N 1.055 120.868 119.800 0.022 0.000 2.119 120 Q HA -0.101 4.238 4.340 -0.001 0.000 0.201 120 Q C 1.920 177.928 176.000 0.014 0.000 0.972 120 Q CA 1.750 57.563 55.803 0.017 0.000 0.847 120 Q CB -0.275 28.472 28.738 0.015 0.000 0.903 120 Q HN 0.231 nan 8.270 nan 0.000 0.433 121 A N -0.025 122.803 122.820 0.013 0.000 1.930 121 A HA -0.100 4.220 4.320 -0.001 0.000 0.217 121 A C 2.101 179.691 177.584 0.010 0.000 1.175 121 A CA 1.309 53.353 52.037 0.011 0.000 0.627 121 A CB -0.688 18.318 19.000 0.010 0.000 0.815 121 A HN 0.444 nan 8.150 nan 0.000 0.443 122 L N -1.028 120.203 121.223 0.012 0.000 2.056 122 L HA -0.153 4.187 4.340 -0.001 0.000 0.207 122 L C 2.759 179.636 176.870 0.011 0.000 1.078 122 L CA 1.668 56.515 54.840 0.012 0.000 0.749 122 L CB -0.410 41.658 42.059 0.014 0.000 0.901 122 L HN 0.483 nan 8.230 nan 0.000 0.433 123 R N 0.576 121.084 120.500 0.013 0.000 2.091 123 R HA -0.209 4.130 4.340 -0.001 0.000 0.238 123 R C 2.024 178.329 176.300 0.009 0.000 1.136 123 R CA 1.787 57.894 56.100 0.012 0.000 0.959 123 R CB -0.151 30.157 30.300 0.013 0.000 0.856 123 R HN 0.411 nan 8.270 nan 0.000 0.437 124 E N -0.304 119.901 120.200 0.008 0.000 2.204 124 E HA -0.142 4.207 4.350 -0.001 0.000 0.195 124 E C 1.612 178.216 176.600 0.005 0.000 0.990 124 E CA 0.977 57.381 56.400 0.006 0.000 0.821 124 E CB 0.003 29.706 29.700 0.006 0.000 0.750 124 E HN 0.495 nan 8.360 nan 0.000 0.477 125 A N 0.193 123.016 122.820 0.006 0.000 2.238 125 A HA 0.236 4.556 4.320 -0.001 0.000 0.208 125 A C 1.676 179.263 177.584 0.005 0.000 1.177 125 A CA 0.829 52.869 52.037 0.005 0.000 0.804 125 A CB -0.133 18.870 19.000 0.005 0.000 0.823 125 A HN 0.327 nan 8.150 nan 0.000 0.482 126 G N -1.262 107.541 108.800 0.006 0.000 2.144 126 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.218 126 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.218 126 G C -0.184 174.720 174.900 0.007 0.000 0.988 126 G CA 0.095 45.198 45.100 0.005 0.000 0.659 126 G HN 0.320 nan 8.290 nan 0.000 0.522 127 I N 1.366 121.941 120.570 0.008 0.000 2.355 127 I HA 0.407 4.577 4.170 -0.001 0.000 0.288 127 I C -0.335 175.790 176.117 0.013 0.000 0.999 127 I CA -1.135 60.172 61.300 0.011 0.000 1.163 127 I CB 1.439 39.446 38.000 0.011 0.000 1.316 127 I HN -0.018 nan 8.210 nan 0.000 0.454 128 E N 6.683 126.892 120.200 0.014 0.000 2.115 128 E HA 0.420 4.769 4.350 -0.001 0.000 0.282 128 E C -0.346 176.267 176.600 0.021 0.000 0.987 128 E CA -0.612 55.798 56.400 0.017 0.000 0.797 128 E CB 2.135 31.844 29.700 0.016 0.000 1.086 128 E HN 0.453 nan 8.360 nan 0.000 0.397 129 L N 2.147 123.384 121.223 0.024 0.000 2.395 129 L HA 0.167 4.506 4.340 -0.001 0.000 0.269 129 L C 1.070 177.961 176.870 0.034 0.000 1.133 129 L CA -0.391 54.467 54.840 0.029 0.000 0.812 129 L CB 0.731 42.804 42.059 0.023 0.000 1.125 129 L HN 0.472 nan 8.230 nan 0.000 0.452 130 S N -0.008 115.722 115.700 0.050 0.000 2.632 130 S HA 0.112 4.581 4.470 -0.001 0.000 0.267 130 S C 0.574 175.211 174.600 0.062 0.000 1.276 130 S CA -0.844 57.394 58.200 0.063 0.000 0.998 130 S CB 1.309 64.564 63.200 0.092 0.000 0.953 130 S HN 0.575 nan 8.310 nan 0.000 0.547 131 D N 0.422 120.858 120.400 0.060 0.000 2.158 131 D HA -0.118 4.521 4.640 -0.001 0.000 0.197 131 D C 1.351 177.673 176.300 0.036 0.000 0.995 131 D CA 1.227 55.247 54.000 0.034 0.000 0.846 131 D CB -0.398 40.424 40.800 0.037 0.000 0.941 131 D HN 0.619 nan 8.370 nan 0.000 0.456 132 F N 1.479 121.405 119.950 -0.040 0.000 2.075 132 F HA -0.221 4.305 4.527 -0.001 0.000 0.297 132 F C 2.280 178.052 175.800 -0.046 0.000 1.113 132 F CA 1.134 59.106 58.000 -0.047 0.000 1.218 132 F CB -0.284 38.693 39.000 -0.038 0.000 0.984 132 F HN -0.218 nan 8.300 nan 0.000 0.472 133 V N 1.002 120.961 119.914 0.076 0.000 2.490 133 V HA -0.271 3.848 4.120 -0.001 0.000 0.250 133 V C 2.525 178.560 176.094 -0.098 0.000 1.061 133 V CA 2.092 64.382 62.300 -0.017 0.000 1.064 133 V CB -0.850 31.019 31.823 0.077 0.000 0.670 133 V HN 0.340 nan 8.190 nan 0.000 0.461 134 R N 0.477 120.928 120.500 -0.081 0.000 2.120 134 R HA -0.127 4.212 4.340 -0.001 0.000 0.234 134 R C 2.321 178.514 176.300 -0.177 0.000 1.123 134 R CA 1.610 57.649 56.100 -0.102 0.000 0.975 134 R CB -0.647 29.604 30.300 -0.081 0.000 0.866 134 R HN 0.526 nan 8.270 nan 0.000 0.446 135 G N 0.817 109.474 108.800 -0.238 0.000 2.440 135 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.218 135 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.218 135 G C 1.154 175.907 174.900 -0.245 0.000 1.154 135 G CA 0.751 45.685 45.100 -0.277 0.000 0.767 135 G HN 0.342 nan 8.290 nan 0.000 0.552 136 N N 0.481 119.022 118.700 -0.265 0.000 2.216 136 N HA -0.060 4.680 4.740 -0.001 0.000 0.183 136 N C 2.076 177.531 175.510 -0.092 0.000 1.017 136 N CA 1.226 54.170 53.050 -0.178 0.000 0.861 136 N CB -0.224 38.152 38.487 -0.184 0.000 0.986 136 N HN 0.434 nan 8.380 nan 0.000 0.428 137 E N 1.670 121.820 120.200 -0.084 0.000 2.077 137 E HA -0.110 4.239 4.350 -0.001 0.000 0.193 137 E C 1.598 178.178 176.600 -0.032 0.000 0.989 137 E CA 1.339 57.716 56.400 -0.039 0.000 0.800 137 E CB 0.096 29.779 29.700 -0.029 0.000 0.746 137 E HN 0.261 nan 8.360 nan 0.000 0.452 138 K N -0.129 120.224 120.400 -0.077 0.000 2.063 138 K HA -0.119 4.201 4.320 -0.001 0.000 0.208 138 K C 2.201 178.789 176.600 -0.021 0.000 1.048 138 K CA 1.224 57.473 56.287 -0.063 0.000 0.928 138 K CB -0.256 32.139 32.500 -0.174 0.000 0.713 138 K HN 0.195 nan 8.250 nan 0.000 0.442 139 A N 1.590 124.389 122.820 -0.036 0.000 1.933 139 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 139 A C 2.034 179.640 177.584 0.037 0.000 1.175 139 A CA 1.306 53.344 52.037 0.001 0.000 0.628 139 A CB -0.346 18.648 19.000 -0.010 0.000 0.814 139 A HN 0.214 nan 8.150 nan 0.000 0.444 140 R N -1.009 119.510 120.500 0.032 0.000 2.115 140 R HA -0.084 4.255 4.340 -0.001 0.000 0.226 140 R C 2.150 178.483 176.300 0.055 0.000 1.100 140 R CA 1.280 57.413 56.100 0.054 0.000 0.980 140 R CB -0.146 30.184 30.300 0.050 0.000 0.875 140 R HN 0.588 nan 8.270 nan 0.000 0.445 141 E N 1.046 121.274 120.200 0.047 0.000 2.106 141 E HA -0.061 4.288 4.350 -0.001 0.000 0.192 141 E C 0.408 177.048 176.600 0.066 0.000 0.984 141 E CA 0.936 57.369 56.400 0.056 0.000 0.806 141 E CB 0.160 29.898 29.700 0.062 0.000 0.750 141 E HN 0.099 nan 8.360 nan 0.000 0.458 145 A N 1.961 124.834 122.820 0.088 0.000 1.883 145 A HA -0.233 4.087 4.320 -0.001 0.000 0.217 145 A C 2.003 179.609 177.584 0.037 0.000 1.186 145 A CA 1.826 53.895 52.037 0.054 0.000 0.624 145 A CB -0.531 18.492 19.000 0.038 0.000 0.822 145 A HN 0.354 nan 8.150 nan 0.000 0.444 146 Q N -1.857 117.967 119.800 0.041 0.000 2.084 146 Q HA -0.195 4.144 4.340 -0.001 0.000 0.202 146 Q C 1.939 177.863 176.000 -0.127 0.000 0.978 146 Q CA 1.843 57.619 55.803 -0.045 0.000 0.844 146 Q CB -0.329 28.377 28.738 -0.053 0.000 0.898 146 Q HN 0.831 nan 8.270 nan 0.000 0.426 147 Y N 0.167 120.465 120.300 -0.003 0.000 2.242 147 Y HA -0.186 4.363 4.550 -0.001 0.000 0.291 147 Y C 2.656 178.547 175.900 -0.014 0.000 1.137 147 Y CA 1.239 59.336 58.100 -0.006 0.000 1.181 147 Y CB 0.044 38.503 38.460 -0.003 0.000 0.989 147 Y HN 0.030 nan 8.280 nan 0.000 0.527 148 S N 0.011 115.768 115.700 0.095 0.000 2.368 148 S HA -0.157 4.312 4.470 -0.001 0.000 0.224 148 S C 2.030 176.625 174.600 -0.008 0.000 1.029 148 S CA 1.344 59.568 58.200 0.040 0.000 0.988 148 S CB -0.439 62.781 63.200 0.033 0.000 0.838 148 S HN 0.343 nan 8.310 nan 0.000 0.462 149 I N 1.695 122.247 120.570 -0.030 0.000 2.179 149 I HA -0.221 3.948 4.170 -0.001 0.000 0.242 149 I C 2.694 178.766 176.117 -0.075 0.000 1.088 149 I CA 1.120 62.387 61.300 -0.056 0.000 1.357 149 I CB -0.505 37.453 38.000 -0.070 0.000 1.051 149 I HN 0.255 nan 8.210 nan 0.000 0.409 150 A N 0.882 123.636 122.820 -0.109 0.000 1.908 150 A HA -0.065 4.255 4.320 -0.001 0.000 0.218 150 A C 1.799 179.337 177.584 -0.077 0.000 1.181 150 A CA 1.586 53.551 52.037 -0.119 0.000 0.627 150 A CB -1.500 17.365 19.000 -0.224 0.000 0.818 150 A HN 0.435 nan 8.150 nan 0.000 0.445 154 H N 0.386 119.477 119.070 0.035 0.000 2.692 154 H HA -0.009 4.547 4.556 -0.001 0.000 0.316 154 H C 0.915 176.267 175.328 0.040 0.000 1.176 154 H CA 1.256 57.347 56.048 0.073 0.000 1.142 154 H CB -1.263 28.559 29.762 0.099 0.000 1.475 154 H HN 0.947 nan 8.280 nan 0.000 0.423 155 G N -0.451 108.382 108.800 0.054 0.000 2.509 155 G HA2 0.634 4.593 3.960 -0.001 0.000 0.328 155 G HA3 0.634 4.593 3.960 -0.001 0.000 0.328 155 G C -0.204 174.682 174.900 -0.023 0.000 1.194 155 G CA -0.254 44.850 45.100 0.007 0.000 0.967 155 G HN 0.562 nan 8.290 nan 0.000 0.488 156 V N -1.970 117.916 119.914 -0.047 0.000 2.769 156 V HA 0.750 4.869 4.120 -0.001 0.000 0.312 156 V C -0.293 175.714 176.094 -0.146 0.000 1.061 156 V CA -1.105 61.142 62.300 -0.087 0.000 0.931 156 V CB 1.644 33.443 31.823 -0.040 0.000 1.010 156 V HN 0.510 nan 8.190 nan 0.000 0.433 157 V N 3.926 123.700 119.914 -0.234 0.000 2.406 157 V HA 0.326 4.446 4.120 -0.001 0.000 0.272 157 V C 0.317 176.352 176.094 -0.099 0.000 1.043 157 V CA -0.334 61.827 62.300 -0.232 0.000 0.915 157 V CB 1.263 32.803 31.823 -0.471 0.000 0.988 157 V HN 0.756 nan 8.190 nan 0.000 0.466 158 V N 4.749 124.637 119.914 -0.044 0.000 2.530 158 V HA 0.565 4.684 4.120 -0.001 0.000 0.282 158 V C 0.942 177.043 176.094 0.012 0.000 1.048 158 V CA 0.032 62.327 62.300 -0.009 0.000 0.997 158 V CB 1.327 33.172 31.823 0.037 0.000 0.987 158 V HN 0.955 nan 8.190 nan 0.000 0.477 159 G N 1.891 110.698 108.800 0.012 0.000 2.417 159 G HA2 0.498 4.457 3.960 -0.001 0.000 0.334 159 G HA3 0.498 4.457 3.960 -0.001 0.000 0.334 159 G C 0.630 175.544 174.900 0.024 0.000 1.150 159 G CA 0.224 45.332 45.100 0.013 0.000 0.923 159 G HN 0.799 nan 8.290 nan 0.000 0.485 160 T N -1.505 113.063 114.554 0.023 0.000 3.086 160 T HA 0.110 4.460 4.350 -0.001 0.000 0.250 160 T C 0.487 175.220 174.700 0.055 0.000 1.074 160 T CA -0.078 62.056 62.100 0.058 0.000 0.988 160 T CB -0.032 68.881 68.868 0.075 0.000 0.988 160 T HN 0.423 nan 8.240 nan 0.000 0.530 161 D N 2.542 122.910 120.400 -0.053 0.000 2.472 161 D HA 0.246 4.885 4.640 -0.001 0.000 0.237 161 D C 0.128 176.401 176.300 -0.045 0.000 1.141 161 D CA 0.393 54.290 54.000 -0.171 0.000 0.875 161 D CB 0.386 41.015 40.800 -0.284 0.000 1.192 161 D HN 0.782 nan 8.370 nan 0.000 0.450 162 H N 0.032 119.069 119.070 -0.054 0.000 2.966 162 H HA 0.626 5.181 4.556 -0.001 0.000 0.330 162 H C 0.410 175.687 175.328 -0.086 0.000 1.292 162 H CA -0.458 55.547 56.048 -0.072 0.000 1.127 162 H CB 0.834 30.566 29.762 -0.050 0.000 1.863 162 H HN 0.200 nan 8.280 nan 0.000 0.543 163 A N 0.690 123.540 122.820 0.050 0.000 1.908 163 A HA -0.072 4.248 4.320 -0.001 0.000 0.218 163 A C 2.271 179.898 177.584 0.072 0.000 1.181 163 A CA 2.337 54.375 52.037 0.002 0.000 0.627 163 A CB -1.534 17.455 19.000 -0.019 0.000 0.818 163 A HN 0.956 nan 8.150 nan 0.000 0.445 164 A N -0.824 122.140 122.820 0.241 0.000 2.119 164 A HA -0.045 4.275 4.320 -0.001 0.000 0.217 164 A C 1.932 179.566 177.584 0.084 0.000 1.153 164 A CA 1.575 53.734 52.037 0.203 0.000 0.692 164 A CB -0.321 18.855 19.000 0.293 0.000 0.799 164 A HN 0.736 nan 8.150 nan 0.000 0.458 165 E N -0.457 119.649 120.200 -0.157 0.000 2.162 165 E HA 0.135 4.484 4.350 -0.001 0.000 0.193 165 E C 2.011 178.597 176.600 -0.023 0.000 0.953 165 E CA 0.650 56.952 56.400 -0.164 0.000 0.849 165 E CB -0.160 29.274 29.700 -0.444 0.000 0.810 165 E HN 0.420 nan 8.360 nan 0.000 0.470 166 A N 1.775 124.571 122.820 -0.040 0.000 1.969 166 A HA -0.094 4.225 4.320 -0.001 0.000 0.218 166 A C 2.205 179.860 177.584 0.118 0.000 1.169 166 A CA 0.900 53.002 52.037 0.108 0.000 0.635 166 A CB -0.675 18.344 19.000 0.032 0.000 0.810 166 A HN 0.500 nan 8.150 nan 0.000 0.445 167 I N 0.438 121.054 120.570 0.077 0.000 2.248 167 I HA -0.253 3.916 4.170 -0.001 0.000 0.248 167 I C 2.299 178.453 176.117 0.061 0.000 1.107 167 I CA 2.153 63.544 61.300 0.152 0.000 1.373 167 I CB 0.026 38.068 38.000 0.070 0.000 1.055 167 I HN 0.509 nan 8.210 nan 0.000 0.418 168 T N -2.645 111.770 114.554 -0.232 0.000 3.060 168 T HA 0.279 4.628 4.350 -0.001 0.000 0.249 168 T C 1.375 175.818 174.700 -0.428 0.000 1.079 168 T CA 0.347 62.106 62.100 -0.569 0.000 1.013 168 T CB 0.277 68.109 68.868 -1.727 0.000 0.975 168 T HN 0.596 nan 8.240 nan 0.000 0.518 169 G N 1.637 110.327 108.800 -0.184 0.000 2.221 169 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.265 169 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.265 169 G C -0.104 174.692 174.900 -0.174 0.000 1.041 169 G CA -0.199 44.756 45.100 -0.242 0.000 0.807 169 G HN 0.482 nan 8.290 nan 0.000 0.502 170 F N 0.855 120.701 119.950 -0.174 0.000 2.669 170 F HA 0.536 5.062 4.527 -0.001 0.000 0.353 170 F C 0.764 176.573 175.800 0.014 0.000 1.192 170 F CA -1.466 56.437 58.000 -0.162 0.000 1.317 170 F CB -1.415 37.490 39.000 -0.160 0.000 1.652 170 F HN 0.320 nan 8.300 nan 0.000 0.608 171 F N -2.707 117.272 119.950 0.048 0.000 2.686 171 F HA 0.615 5.141 4.527 -0.001 0.000 0.311 171 F C -0.586 175.186 175.800 -0.047 0.000 1.128 171 F CA -1.361 56.626 58.000 -0.021 0.000 0.946 171 F CB 0.747 39.725 39.000 -0.037 0.000 1.336 171 F HN -0.325 nan 8.300 nan 0.000 0.457 172 T N 1.625 116.247 114.554 0.114 0.000 2.780 172 T HA 0.213 4.562 4.350 -0.001 0.000 0.294 172 T C -0.361 174.378 174.700 0.066 0.000 0.949 172 T CA -0.580 61.519 62.100 -0.003 0.000 1.074 172 T CB 0.764 69.630 68.868 -0.002 0.000 0.910 172 T HN 0.683 nan 8.240 nan 0.000 0.501 173 K N 3.095 123.435 120.400 -0.099 0.000 2.436 173 K HA 0.003 4.322 4.320 -0.001 0.000 0.282 173 K C -0.314 176.188 176.600 -0.164 0.000 1.044 173 K CA -0.009 56.144 56.287 -0.224 0.000 1.028 173 K CB -0.083 32.222 32.500 -0.324 0.000 0.919 173 K HN 0.669 nan 8.250 nan 0.000 0.474 174 Y N 0.203 120.574 120.300 0.118 0.000 4.604 174 Y HA -0.302 4.247 4.550 -0.001 0.000 0.230 174 Y C 0.800 176.728 175.900 0.047 0.000 1.066 174 Y CA 0.844 58.977 58.100 0.056 0.000 1.990 174 Y CB -2.144 36.325 38.460 0.017 0.000 1.619 174 Y HN 0.817 nan 8.280 nan 0.000 0.649 175 G N 0.462 109.364 108.800 0.170 0.000 2.968 175 G HA2 0.131 4.090 3.960 -0.001 0.000 0.206 175 G HA3 0.131 4.090 3.960 -0.001 0.000 0.206 175 G C 0.970 175.948 174.900 0.131 0.000 2.051 175 G CA 0.363 45.538 45.100 0.124 0.000 0.773 175 G HN 0.298 nan 8.290 nan 0.000 0.741 176 D N 0.696 121.169 120.400 0.121 0.000 2.348 176 D HA 0.029 4.668 4.640 -0.001 0.000 0.216 176 D C 2.032 178.364 176.300 0.053 0.000 0.970 176 D CA 0.983 55.040 54.000 0.094 0.000 0.889 176 D CB -0.617 40.229 40.800 0.076 0.000 0.912 176 D HN 0.380 nan 8.370 nan 0.000 0.524 177 G N 0.433 109.308 108.800 0.125 0.000 2.572 177 G HA2 0.055 4.015 3.960 -0.001 0.000 0.216 177 G HA3 0.055 4.015 3.960 -0.001 0.000 0.216 177 G C 1.104 176.043 174.900 0.065 0.000 1.133 177 G CA 0.217 45.316 45.100 -0.002 0.000 0.791 177 G HN 0.425 nan 8.290 nan 0.000 0.538 178 G N 1.125 110.016 108.800 0.151 0.000 2.741 178 G HA2 0.453 4.412 3.960 -0.001 0.000 0.301 178 G HA3 0.453 4.412 3.960 -0.001 0.000 0.301 178 G C 0.149 175.193 174.900 0.240 0.000 0.834 178 G CA 0.484 45.694 45.100 0.184 0.000 1.683 178 G HN 0.464 nan 8.290 nan 0.000 0.506 179 T N -1.654 113.019 114.554 0.198 0.000 2.838 179 T HA 0.485 4.835 4.350 -0.001 0.000 0.292 179 T C -0.092 174.711 174.700 0.171 0.000 1.113 179 T CA -0.750 61.474 62.100 0.206 0.000 1.008 179 T CB 2.508 71.420 68.868 0.073 0.000 1.259 179 T HN 0.018 nan 8.240 nan 0.000 0.520 180 D N -0.322 120.134 120.400 0.094 0.000 2.431 180 D HA 0.320 4.959 4.640 -0.001 0.000 0.235 180 D C 0.265 176.512 176.300 -0.087 0.000 0.980 180 D CA 0.469 54.483 54.000 0.023 0.000 0.912 180 D CB 0.781 41.572 40.800 -0.015 0.000 1.056 180 D HN 0.546 nan 8.370 nan 0.000 0.494 181 I N 0.723 121.229 120.570 -0.106 0.000 2.571 181 I HA 0.240 4.409 4.170 -0.001 0.000 0.289 181 I C -1.732 174.371 176.117 -0.023 0.000 1.115 181 I CA -0.593 60.620 61.300 -0.146 0.000 1.045 181 I CB 1.667 39.431 38.000 -0.393 0.000 1.238 181 I HN -0.340 nan 8.210 nan 0.000 0.424 182 N N 9.021 127.768 118.700 0.078 0.000 2.800 182 N HA 0.364 5.103 4.740 -0.001 0.000 0.240 182 N C -2.087 173.542 175.510 0.198 0.000 1.096 182 N CA -1.595 51.514 53.050 0.099 0.000 0.877 182 N CB 1.299 39.814 38.487 0.047 0.000 1.138 182 N HN 0.435 nan 8.380 nan 0.000 0.509 183 P HA 0.002 nan 4.420 nan 0.000 0.233 183 P C 0.806 178.182 177.300 0.128 0.000 1.167 183 P CA 0.640 63.886 63.100 0.244 0.000 0.770 183 P CB 0.654 32.461 31.700 0.178 0.000 0.837 184 L N -1.700 119.588 121.223 0.108 0.000 2.529 184 L HA 0.153 4.492 4.340 -0.001 0.000 0.223 184 L C 1.339 178.271 176.870 0.104 0.000 1.113 184 L CA -0.345 54.546 54.840 0.084 0.000 0.861 184 L CB -1.126 40.989 42.059 0.094 0.000 1.012 184 L HN 0.037 nan 8.230 nan 0.000 0.461 185 H N 2.634 121.712 119.070 0.014 0.000 3.107 185 H HA 0.002 4.558 4.556 -0.001 0.000 0.301 185 H C 1.160 176.472 175.328 -0.027 0.000 0.981 185 H CA 1.161 57.203 56.048 -0.009 0.000 1.443 185 H CB 0.280 30.017 29.762 -0.041 0.000 1.479 185 H HN 0.259 nan 8.280 nan 0.000 0.564 186 R N 1.460 121.789 120.500 -0.286 0.000 2.168 186 R HA -0.125 4.214 4.340 -0.001 0.000 0.351 186 R C -1.153 175.085 176.300 -0.104 0.000 0.252 186 R CA 0.427 56.413 56.100 -0.189 0.000 1.429 186 R CB -1.675 28.590 30.300 -0.059 0.000 1.764 186 R HN 0.457 nan 8.270 nan 0.000 0.211 187 L N 3.867 125.053 121.223 -0.061 0.000 2.395 187 L HA 0.369 4.709 4.340 -0.001 0.000 0.269 187 L C 0.525 177.374 176.870 -0.035 0.000 1.133 187 L CA -0.573 54.232 54.840 -0.059 0.000 0.812 187 L CB 0.837 42.846 42.059 -0.083 0.000 1.125 187 L HN 0.323 nan 8.230 nan 0.000 0.452 188 N N 1.303 119.974 118.700 -0.049 0.000 2.476 188 N HA 0.127 4.866 4.740 -0.001 0.000 0.287 188 N C 0.386 175.826 175.510 -0.116 0.000 1.262 188 N CA -0.681 52.360 53.050 -0.014 0.000 0.980 188 N CB 0.680 39.176 38.487 0.014 0.000 1.163 188 N HN 0.341 nan 8.380 nan 0.000 0.592 189 K N -0.201 120.154 120.400 -0.075 0.000 2.025 189 K HA -0.059 4.260 4.320 -0.001 0.000 0.207 189 K C 2.009 178.530 176.600 -0.133 0.000 1.049 189 K CA 1.670 57.864 56.287 -0.155 0.000 0.933 189 K CB -0.254 32.224 32.500 -0.038 0.000 0.714 189 K HN 0.702 nan 8.250 nan 0.000 0.438 190 R N 0.182 120.644 120.500 -0.063 0.000 2.120 190 R HA -0.127 4.212 4.340 -0.001 0.000 0.234 190 R C 2.062 178.304 176.300 -0.096 0.000 1.123 190 R CA 1.594 57.661 56.100 -0.055 0.000 0.975 190 R CB -0.519 29.774 30.300 -0.012 0.000 0.866 190 R HN 0.262 nan 8.270 nan 0.000 0.446 191 Q N 0.735 120.470 119.800 -0.109 0.000 2.119 191 Q HA -0.038 4.301 4.340 -0.001 0.000 0.201 191 Q C 2.374 178.274 176.000 -0.168 0.000 0.972 191 Q CA 1.446 57.170 55.803 -0.131 0.000 0.847 191 Q CB -0.212 28.456 28.738 -0.118 0.000 0.903 191 Q HN 0.642 nan 8.270 nan 0.000 0.433 192 G N 1.567 110.247 108.800 -0.200 0.000 2.440 192 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.218 192 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.218 192 G C 1.260 175.999 174.900 -0.268 0.000 1.154 192 G CA 0.858 45.821 45.100 -0.229 0.000 0.767 192 G HN 0.223 nan 8.290 nan 0.000 0.552 193 K N 0.085 120.321 120.400 -0.273 0.000 2.057 193 K HA -0.095 4.224 4.320 -0.001 0.000 0.207 193 K C 2.733 179.060 176.600 -0.456 0.000 1.049 193 K CA 1.340 57.369 56.287 -0.431 0.000 0.931 193 K CB -0.196 32.196 32.500 -0.180 0.000 0.714 193 K HN 0.374 nan 8.250 nan 0.000 0.440 194 Q N 0.449 120.097 119.800 -0.253 0.000 2.135 194 Q HA -0.170 4.170 4.340 -0.001 0.000 0.204 194 Q C 2.082 177.962 176.000 -0.200 0.000 0.981 194 Q CA 1.183 56.870 55.803 -0.192 0.000 0.856 194 Q CB -0.144 28.510 28.738 -0.139 0.000 0.902 194 Q HN 0.160 nan 8.270 nan 0.000 0.425 195 L N 0.174 121.277 121.223 -0.201 0.000 2.027 195 L HA -0.193 4.147 4.340 -0.001 0.000 0.206 195 L C 2.177 178.943 176.870 -0.173 0.000 1.074 195 L CA 1.489 56.236 54.840 -0.154 0.000 0.745 195 L CB -0.583 41.401 42.059 -0.124 0.000 0.898 195 L HN 0.194 nan 8.230 nan 0.000 0.433 196 L N -1.050 119.995 121.223 -0.295 0.000 2.042 196 L HA -0.243 4.097 4.340 -0.001 0.000 0.210 196 L C 2.692 179.370 176.870 -0.320 0.000 1.076 196 L CA 1.220 55.857 54.840 -0.338 0.000 0.749 196 L CB -0.782 40.922 42.059 -0.590 0.000 0.893 196 L HN 0.305 nan 8.230 nan 0.000 0.432 197 A N -0.014 122.567 122.820 -0.399 0.000 1.902 197 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 197 A C 2.514 180.060 177.584 -0.062 0.000 1.181 197 A CA 1.755 53.704 52.037 -0.147 0.000 0.623 197 A CB -0.740 18.206 19.000 -0.091 0.000 0.818 197 A HN 0.408 nan 8.150 nan 0.000 0.443 198 A N -0.606 122.170 122.820 -0.074 0.000 2.019 198 A HA 0.030 4.350 4.320 -0.001 0.000 0.219 198 A C 1.978 179.566 177.584 0.008 0.000 1.164 198 A CA 1.389 53.408 52.037 -0.030 0.000 0.644 198 A CB -0.488 18.488 19.000 -0.041 0.000 0.805 198 A HN 0.472 nan 8.150 nan 0.000 0.449 199 L N -1.363 119.878 121.223 0.030 0.000 2.558 199 L HA 0.193 4.532 4.340 -0.001 0.000 0.225 199 L C 1.582 178.584 176.870 0.219 0.000 1.128 199 L CA 0.529 55.450 54.840 0.135 0.000 0.868 199 L CB -0.120 42.077 42.059 0.230 0.000 1.006 199 L HN 0.561 nan 8.230 nan 0.000 0.454 200 G N -0.239 108.615 108.800 0.090 0.000 2.149 200 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.235 200 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.235 200 G C 0.300 175.121 174.900 -0.132 0.000 1.018 200 G CA 0.062 45.197 45.100 0.058 0.000 0.728 200 G HN 0.345 nan 8.290 nan 0.000 0.508 201 C N 1.379 120.435 119.300 -0.408 0.000 2.642 201 C HA 0.509 4.968 4.460 -0.001 0.000 0.420 201 C C -0.976 173.772 174.990 -0.404 0.000 1.349 201 C CA -1.307 57.107 59.018 -1.006 0.000 1.821 201 C CB -0.102 27.228 27.740 -0.684 0.000 2.637 201 C HN 0.458 nan 8.230 nan 0.000 0.605 202 P HA 0.060 nan 4.420 nan 0.000 0.261 202 P C 0.435 177.530 177.300 -0.342 0.000 1.183 202 P CA 0.643 63.578 63.100 -0.275 0.000 0.761 202 P CB 0.291 31.805 31.700 -0.310 0.000 0.785 203 E N 2.153 122.180 120.200 -0.287 0.000 2.160 203 E HA -0.262 4.087 4.350 -0.001 0.000 0.195 203 E C 1.665 177.886 176.600 -0.631 0.000 0.991 203 E CA 1.052 57.086 56.400 -0.611 0.000 0.810 203 E CB -0.315 29.174 29.700 -0.350 0.000 0.742 203 E HN 0.696 nan 8.360 nan 0.000 0.466 204 H N 0.342 119.216 119.070 -0.327 0.000 2.521 204 H HA -0.034 4.521 4.556 -0.001 0.000 0.286 204 H C 1.796 177.008 175.328 -0.193 0.000 1.034 204 H CA 0.671 56.581 56.048 -0.230 0.000 1.278 204 H CB -0.258 29.423 29.762 -0.135 0.000 1.386 204 H HN 0.204 nan 8.280 nan 0.000 0.567 205 L N 0.328 121.225 121.223 -0.544 0.000 2.492 205 L HA -0.041 4.298 4.340 -0.001 0.000 0.223 205 L C 1.435 178.258 176.870 -0.080 0.000 1.132 205 L CA 0.778 55.446 54.840 -0.286 0.000 0.850 205 L CB -0.110 41.777 42.059 -0.286 0.000 0.966 205 L HN 0.381 nan 8.230 nan 0.000 0.454 206 Y N -3.375 116.831 120.300 -0.155 0.000 2.459 206 Y HA 0.371 4.920 4.550 -0.001 0.000 0.271 206 Y C 0.663 176.506 175.900 -0.094 0.000 1.063 206 Y CA -1.106 56.920 58.100 -0.122 0.000 1.216 206 Y CB 0.028 38.408 38.460 -0.132 0.000 1.335 206 Y HN -0.239 nan 8.280 nan 0.000 0.550 207 K N 4.229 124.355 120.400 -0.457 0.000 2.322 207 K HA 0.193 4.513 4.320 -0.001 0.000 0.283 207 K C 0.020 176.553 176.600 -0.111 0.000 1.042 207 K CA -0.406 55.721 56.287 -0.266 0.000 0.958 207 K CB 0.549 32.840 32.500 -0.348 0.000 0.984 207 K HN 0.317 nan 8.250 nan 0.000 0.473 223 D N 2.430 122.859 120.400 0.048 0.000 2.339 223 D HA 0.362 5.001 4.640 -0.001 0.000 0.241 223 D C -0.252 176.045 176.300 -0.006 0.000 1.183 223 D CA 0.490 54.545 54.000 0.093 0.000 0.859 223 D CB 0.852 41.755 40.800 0.171 0.000 1.067 223 D HN 0.466 nan 8.370 nan 0.000 0.484 224 E N 1.253 121.375 120.200 -0.131 0.000 2.412 224 E HA 0.612 4.962 4.350 -0.001 0.000 0.279 224 E C -0.510 175.785 176.600 -0.508 0.000 0.984 224 E CA -1.100 55.066 56.400 -0.390 0.000 0.788 224 E CB 0.936 30.535 29.700 -0.168 0.000 1.277 224 E HN 0.095 nan 8.360 nan 0.000 0.455 225 A N 1.223 123.643 122.820 -0.666 0.000 1.898 225 A HA 0.444 4.763 4.320 -0.001 0.000 0.214 225 A C 0.992 178.617 177.584 0.069 0.000 1.183 225 A CA 1.605 53.494 52.037 -0.246 0.000 0.622 225 A CB -0.338 18.561 19.000 -0.168 0.000 0.824 225 A HN 0.801 nan 8.150 nan 0.000 0.444 226 A N -2.177 120.662 122.820 0.032 0.000 2.583 226 A HA 0.586 4.905 4.320 -0.001 0.000 0.289 226 A C -0.936 176.703 177.584 0.093 0.000 1.151 226 A CA -0.682 51.441 52.037 0.143 0.000 0.695 226 A CB 0.085 19.234 19.000 0.249 0.000 1.290 226 A HN 0.772 nan 8.150 nan 0.000 0.419 227 L N 1.566 122.882 121.223 0.154 0.000 2.615 227 L HA 0.439 4.778 4.340 -0.001 0.000 0.271 227 L C 1.329 178.255 176.870 0.094 0.000 1.183 227 L CA 2.243 57.149 54.840 0.111 0.000 0.933 227 L CB -0.233 41.907 42.059 0.135 0.000 1.199 227 L HN 1.980 nan 8.230 nan 0.000 0.487 228 G N 3.396 112.223 108.800 0.044 0.000 2.153 228 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.252 228 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.252 228 G C -0.066 174.846 174.900 0.020 0.000 0.994 228 G CA 0.187 45.305 45.100 0.030 0.000 0.698 228 G HN 0.820 nan 8.290 nan 0.000 0.521 229 V N 1.219 121.135 119.914 0.002 0.000 2.524 229 V HA 0.660 4.779 4.120 -0.001 0.000 0.297 229 V C 0.610 176.635 176.094 -0.116 0.000 1.035 229 V CA -0.203 62.082 62.300 -0.026 0.000 0.867 229 V CB 1.572 33.398 31.823 0.005 0.000 1.004 229 V HN 0.743 nan 8.190 nan 0.000 0.426 230 T N 0.705 115.188 114.554 -0.118 0.000 2.881 230 T HA 0.426 4.775 4.350 -0.001 0.000 0.278 230 T C 0.951 175.539 174.700 -0.186 0.000 0.982 230 T CA -0.180 61.788 62.100 -0.220 0.000 0.989 230 T CB 0.854 69.675 68.868 -0.078 0.000 1.058 230 T HN 0.373 nan 8.240 nan 0.000 0.529 231 Y N 0.155 120.484 120.300 0.049 0.000 2.224 231 Y HA -0.034 4.515 4.550 -0.001 0.000 0.289 231 Y C 2.448 178.375 175.900 0.045 0.000 1.146 231 Y CA 1.221 59.351 58.100 0.050 0.000 1.182 231 Y CB -0.790 37.701 38.460 0.051 0.000 0.983 231 Y HN 0.583 nan 8.280 nan 0.000 0.524 232 D N -0.170 120.334 120.400 0.174 0.000 2.144 232 D HA -0.149 4.490 4.640 -0.001 0.000 0.199 232 D C 1.614 177.967 176.300 0.088 0.000 0.984 232 D CA 1.188 55.256 54.000 0.114 0.000 0.834 232 D CB -0.539 40.315 40.800 0.091 0.000 0.955 232 D HN 0.490 nan 8.370 nan 0.000 0.465 233 N N 0.192 118.931 118.700 0.064 0.000 2.069 233 N HA -0.105 4.635 4.740 -0.001 0.000 0.191 233 N C 2.027 177.590 175.510 0.088 0.000 1.031 233 N CA 0.652 53.739 53.050 0.061 0.000 0.852 233 N CB 0.006 38.509 38.487 0.026 0.000 1.018 233 N HN 0.121 nan 8.380 nan 0.000 0.423 234 I N 1.161 121.774 120.570 0.071 0.000 2.179 234 I HA -0.256 3.913 4.170 -0.001 0.000 0.242 234 I C 1.552 177.748 176.117 0.132 0.000 1.088 234 I CA 1.135 62.483 61.300 0.081 0.000 1.357 234 I CB -0.239 37.796 38.000 0.059 0.000 1.051 234 I HN 0.136 nan 8.210 nan 0.000 0.409 235 D N 0.763 121.234 120.400 0.119 0.000 2.117 235 D HA -0.177 4.462 4.640 -0.001 0.000 0.197 235 D C 1.779 178.133 176.300 0.090 0.000 0.987 235 D CA 1.232 55.290 54.000 0.097 0.000 0.829 235 D CB -0.411 40.435 40.800 0.078 0.000 0.961 235 D HN 0.276 nan 8.370 nan 0.000 0.460 236 D N -0.426 120.031 120.400 0.095 0.000 2.117 236 D HA -0.173 4.466 4.640 -0.001 0.000 0.197 236 D C 1.915 178.268 176.300 0.088 0.000 0.987 236 D CA 0.653 54.699 54.000 0.078 0.000 0.829 236 D CB -0.484 40.361 40.800 0.075 0.000 0.961 236 D HN 0.308 nan 8.370 nan 0.000 0.460 237 Y N 1.109 121.411 120.300 0.004 0.000 2.181 237 Y HA -0.137 4.413 4.550 -0.001 0.000 0.288 237 Y C 2.181 178.070 175.900 -0.019 0.000 1.146 237 Y CA 1.273 59.368 58.100 -0.008 0.000 1.164 237 Y CB -0.257 38.197 38.460 -0.009 0.000 0.982 237 Y HN -0.087 nan 8.280 nan 0.000 0.515 238 L N 0.029 121.346 121.223 0.157 0.000 2.265 238 L HA -0.183 4.156 4.340 -0.001 0.000 0.215 238 L C 1.626 178.484 176.870 -0.019 0.000 1.117 238 L CA 1.390 56.267 54.840 0.062 0.000 0.782 238 L CB -0.340 41.769 42.059 0.083 0.000 0.914 238 L HN 0.286 nan 8.230 nan 0.000 0.441 239 E N -0.438 119.752 120.200 -0.016 0.000 2.465 239 E HA 0.086 4.436 4.350 -0.001 0.000 0.191 239 E C 1.264 177.828 176.600 -0.061 0.000 1.053 239 E CA 0.443 56.828 56.400 -0.026 0.000 0.869 239 E CB 0.319 30.020 29.700 0.002 0.000 0.977 239 E HN 0.476 nan 8.360 nan 0.000 0.483 240 G N 2.079 110.803 108.800 -0.127 0.000 2.141 240 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.242 240 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.242 240 G C 0.088 174.905 174.900 -0.138 0.000 0.982 240 G CA 0.002 45.003 45.100 -0.166 0.000 0.662 240 G HN 0.159 nan 8.290 nan 0.000 0.527 241 K N 0.432 120.772 120.400 -0.100 0.000 2.168 241 K HA 0.485 4.805 4.320 -0.001 0.000 0.258 241 K C 0.135 176.703 176.600 -0.054 0.000 1.010 241 K CA 0.030 56.285 56.287 -0.052 0.000 0.929 241 K CB 0.649 33.144 32.500 -0.008 0.000 0.998 241 K HN 0.074 nan 8.250 nan 0.000 0.479 242 T N 3.002 117.543 114.554 -0.022 0.000 2.728 242 T HA 0.311 4.660 4.350 -0.001 0.000 0.296 242 T C 0.073 174.794 174.700 0.035 0.000 0.940 242 T CA -0.489 61.611 62.100 -0.000 0.000 1.013 242 T CB 0.126 68.991 68.868 -0.005 0.000 0.912 242 T HN 0.258 nan 8.240 nan 0.000 0.484 243 L N 1.749 123.015 121.223 0.073 0.000 2.335 243 L HA 0.513 4.852 4.340 -0.001 0.000 0.268 243 L C 0.670 177.577 176.870 0.062 0.000 1.016 243 L CA -1.378 53.508 54.840 0.078 0.000 0.805 243 L CB 0.682 42.812 42.059 0.118 0.000 1.311 243 L HN 0.482 nan 8.230 nan 0.000 0.456 244 D N 1.154 121.583 120.400 0.049 0.000 2.583 244 D HA -0.054 4.586 4.640 -0.001 0.000 0.232 244 D C -1.785 174.540 176.300 0.042 0.000 1.128 244 D CA -0.876 53.147 54.000 0.037 0.000 0.859 244 D CB 1.174 41.992 40.800 0.031 0.000 1.169 244 D HN 0.160 nan 8.370 nan 0.000 0.481 245 P HA -0.127 nan 4.420 nan 0.000 0.217 245 P C 0.908 178.224 177.300 0.026 0.000 1.148 245 P CA 1.902 65.023 63.100 0.035 0.000 0.828 245 P CB 0.062 31.777 31.700 0.025 0.000 0.783 246 A N -0.844 121.988 122.820 0.020 0.000 1.930 246 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 246 A C 2.178 179.769 177.584 0.012 0.000 1.175 246 A CA 1.322 53.367 52.037 0.012 0.000 0.627 246 A CB -1.440 17.567 19.000 0.012 0.000 0.815 246 A HN 0.128 nan 8.150 nan 0.000 0.443 247 I N -0.441 120.141 120.570 0.020 0.000 2.233 247 I HA -0.206 3.963 4.170 -0.001 0.000 0.243 247 I C 2.987 179.096 176.117 -0.012 0.000 1.093 247 I CA 0.952 62.261 61.300 0.014 0.000 1.380 247 I CB -0.405 37.610 38.000 0.026 0.000 1.067 247 I HN 0.332 nan 8.210 nan 0.000 0.413 248 A N 0.918 123.749 122.820 0.018 0.000 1.908 248 A HA -0.276 4.043 4.320 -0.001 0.000 0.218 248 A C 2.406 179.968 177.584 -0.037 0.000 1.181 248 A CA 2.026 54.071 52.037 0.013 0.000 0.627 248 A CB -0.596 18.502 19.000 0.163 0.000 0.818 248 A HN 0.363 nan 8.150 nan 0.000 0.445 249 K N -0.968 119.429 120.400 -0.005 0.000 2.097 249 K HA -0.143 4.176 4.320 -0.001 0.000 0.206 249 K C 1.968 178.540 176.600 -0.048 0.000 1.049 249 K CA 1.853 58.130 56.287 -0.017 0.000 0.933 249 K CB -0.319 32.174 32.500 -0.012 0.000 0.717 249 K HN 0.451 nan 8.250 nan 0.000 0.442 250 T N 1.539 116.070 114.554 -0.039 0.000 2.737 250 T HA -0.074 4.275 4.350 -0.001 0.000 0.265 250 T C 1.859 176.574 174.700 0.024 0.000 1.038 250 T CA 1.395 63.477 62.100 -0.029 0.000 1.144 250 T CB -0.117 68.780 68.868 0.048 0.000 0.866 250 T HN 0.183 nan 8.240 nan 0.000 0.434 251 I N 0.991 121.545 120.570 -0.027 0.000 2.163 251 I HA -0.186 3.983 4.170 -0.001 0.000 0.243 251 I C 2.605 178.680 176.117 -0.069 0.000 1.085 251 I CA 1.497 62.739 61.300 -0.096 0.000 1.347 251 I CB -0.363 37.364 38.000 -0.456 0.000 1.044 251 I HN 0.324 nan 8.210 nan 0.000 0.408 252 E N 0.564 120.696 120.200 -0.113 0.000 2.153 252 E HA -0.155 4.194 4.350 -0.001 0.000 0.194 252 E C 2.273 178.912 176.600 0.065 0.000 0.988 252 E CA 1.067 57.464 56.400 -0.005 0.000 0.811 252 E CB -0.286 29.421 29.700 0.012 0.000 0.746 252 E HN 0.612 nan 8.360 nan 0.000 0.466 253 G N 0.395 109.181 108.800 -0.022 0.000 2.402 253 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.216 253 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.216 253 G C 1.024 175.873 174.900 -0.085 0.000 1.162 253 G CA 0.401 45.439 45.100 -0.102 0.000 0.777 253 G HN 0.284 nan 8.290 nan 0.000 0.539 254 W N -0.632 120.673 121.300 0.008 0.000 2.381 254 W HA 0.009 4.669 4.660 -0.001 0.000 0.301 254 W C 2.266 178.781 176.519 -0.007 0.000 1.205 254 W CA 0.603 57.942 57.345 -0.010 0.000 1.285 254 W CB -0.402 28.988 29.460 -0.116 0.000 1.133 254 W HN 0.243 nan 8.180 nan 0.000 0.521 255 Y N 0.722 121.102 120.300 0.133 0.000 2.097 255 Y HA -0.331 4.219 4.550 -0.001 0.000 0.282 255 Y C 2.315 178.265 175.900 0.084 0.000 1.152 255 Y CA 2.340 60.482 58.100 0.069 0.000 1.136 255 Y CB -0.854 37.631 38.460 0.041 0.000 0.975 255 Y HN -0.256 nan 8.280 nan 0.000 0.498 256 V N 1.002 121.044 119.914 0.214 0.000 2.343 256 V HA -0.327 3.792 4.120 -0.001 0.000 0.247 256 V C 2.421 178.568 176.094 0.089 0.000 1.051 256 V CA 2.344 64.730 62.300 0.143 0.000 1.036 256 V CB -0.723 31.198 31.823 0.163 0.000 0.654 256 V HN 0.381 nan 8.190 nan 0.000 0.451 257 K N 0.460 120.912 120.400 0.088 0.000 2.097 257 K HA -0.177 4.142 4.320 -0.001 0.000 0.206 257 K C 1.745 178.438 176.600 0.156 0.000 1.049 257 K CA 1.882 58.237 56.287 0.112 0.000 0.933 257 K CB -0.159 32.399 32.500 0.097 0.000 0.717 257 K HN 0.665 nan 8.250 nan 0.000 0.442 258 T N -2.330 112.250 114.554 0.043 0.000 3.186 258 T HA 0.113 4.463 4.350 -0.001 0.000 0.257 258 T C 1.026 175.548 174.700 -0.295 0.000 1.029 258 T CA -0.168 61.838 62.100 -0.156 0.000 0.916 258 T CB 0.608 69.375 68.868 -0.169 0.000 1.041 258 T HN 0.152 nan 8.240 nan 0.000 0.562 259 E N 2.678 122.786 120.200 -0.152 0.000 2.160 259 E HA -0.254 4.096 4.350 -0.001 0.000 0.195 259 E C 1.749 178.282 176.600 -0.113 0.000 0.991 259 E CA 1.938 58.227 56.400 -0.185 0.000 0.810 259 E CB -0.493 29.206 29.700 -0.003 0.000 0.742 259 E HN 0.972 nan 8.360 nan 0.000 0.466 260 H N -0.681 118.417 119.070 0.046 0.000 2.457 260 H HA 0.020 4.576 4.556 -0.001 0.000 0.297 260 H C 1.607 176.924 175.328 -0.019 0.000 1.092 260 H CA 1.572 57.662 56.048 0.070 0.000 1.309 260 H CB -0.095 29.715 29.762 0.080 0.000 1.382 260 H HN 0.050 nan 8.280 nan 0.000 0.535 261 K N 0.363 120.398 120.400 -0.609 0.000 2.288 261 K HA 0.052 4.371 4.320 -0.001 0.000 0.201 261 K C 1.414 177.993 176.600 -0.036 0.000 1.048 261 K CA 0.819 56.878 56.287 -0.380 0.000 0.956 261 K CB 0.175 32.304 32.500 -0.618 0.000 0.746 261 K HN 0.373 nan 8.250 nan 0.000 0.461 262 R N 0.558 121.013 120.500 -0.075 0.000 2.466 262 R HA 0.178 4.518 4.340 -0.001 0.000 0.279 262 R C 0.019 176.278 176.300 -0.069 0.000 0.976 262 R CA -0.031 56.059 56.100 -0.016 0.000 1.081 262 R CB 0.516 30.794 30.300 -0.038 0.000 1.215 262 R HN -0.017 nan 8.270 nan 0.000 0.546 263 R N -0.016 120.439 120.500 -0.075 0.000 2.837 263 R HA 0.411 4.750 4.340 -0.001 0.000 0.271 263 R C -0.585 175.745 176.300 0.050 0.000 0.993 263 R CA -0.910 55.145 56.100 -0.075 0.000 0.931 263 R CB 1.697 31.830 30.300 -0.279 0.000 1.206 263 R HN -0.088 nan 8.270 nan 0.000 0.474 264 L N 1.959 123.233 121.223 0.085 0.000 2.476 264 L HA 0.239 4.578 4.340 -0.001 0.000 0.264 264 L C -1.800 175.181 176.870 0.184 0.000 1.224 264 L CA -1.618 53.306 54.840 0.141 0.000 0.821 264 L CB 0.029 42.163 42.059 0.126 0.000 1.101 264 L HN 0.282 nan 8.230 nan 0.000 0.488 265 P HA -0.007 nan 4.420 nan 0.000 0.264 265 P C -0.591 176.813 177.300 0.174 0.000 1.179 265 P CA 0.354 63.560 63.100 0.177 0.000 0.763 265 P CB 0.212 31.995 31.700 0.138 0.000 0.806 266 I N 1.981 122.642 120.570 0.152 0.000 2.496 266 I HA 0.166 4.335 4.170 -0.001 0.000 0.285 266 I C 1.276 177.451 176.117 0.098 0.000 1.080 266 I CA 0.180 61.573 61.300 0.155 0.000 1.404 266 I CB 0.537 38.553 38.000 0.027 0.000 1.403 266 I HN 0.399 nan 8.210 nan 0.000 0.539 267 T N 1.740 116.386 114.554 0.154 0.000 2.926 267 T HA 0.317 4.666 4.350 -0.001 0.000 0.289 267 T C 1.023 175.751 174.700 0.047 0.000 1.054 267 T CA -0.586 61.566 62.100 0.087 0.000 1.015 267 T CB 1.692 70.656 68.868 0.159 0.000 1.167 267 T HN 0.401 nan 8.240 nan 0.000 0.526 268 V N -1.099 118.719 119.914 -0.160 0.000 2.867 268 V HA 0.049 4.168 4.120 -0.001 0.000 0.260 268 V C 1.656 177.611 176.094 -0.232 0.000 1.099 268 V CA 1.164 63.325 62.300 -0.231 0.000 1.122 268 V CB -1.645 29.934 31.823 -0.406 0.000 0.708 268 V HN 0.758 nan 8.190 nan 0.000 0.490 269 F N 0.282 120.308 119.950 0.127 0.000 2.743 269 F HA 0.321 4.848 4.527 -0.001 0.000 0.297 269 F C 1.049 176.924 175.800 0.124 0.000 1.131 269 F CA -0.776 57.287 58.000 0.105 0.000 1.426 269 F CB -0.438 38.617 39.000 0.091 0.000 1.116 269 F HN 0.177 nan 8.300 nan 0.000 0.583 270 D N 0.708 121.303 120.400 0.325 0.000 2.345 270 D HA 0.074 4.713 4.640 -0.001 0.000 0.247 270 D C 0.465 176.807 176.300 0.070 0.000 1.108 270 D CA 0.287 54.478 54.000 0.319 0.000 0.894 270 D CB 1.170 42.264 40.800 0.491 0.000 1.203 270 D HN 0.120 nan 8.370 nan 0.000 0.430 271 D N 0.466 120.849 120.400 -0.027 0.000 2.500 271 D HA -0.018 4.621 4.640 -0.001 0.000 0.218 271 D C 1.821 177.901 176.300 -0.366 0.000 1.140 271 D CA -0.015 53.795 54.000 -0.317 0.000 0.830 271 D CB 0.084 40.799 40.800 -0.142 0.000 1.055 271 D HN 0.401 nan 8.370 nan 0.000 0.512 272 F N 1.003 120.909 119.950 -0.074 0.000 2.161 272 F HA -0.133 4.394 4.527 -0.001 0.000 0.300 272 F C 2.110 177.932 175.800 0.038 0.000 1.089 272 F CA 0.700 58.710 58.000 0.017 0.000 1.282 272 F CB -1.152 37.917 39.000 0.115 0.000 1.010 272 F HN 0.043 nan 8.300 nan 0.000 0.485 273 W N 1.939 122.674 121.300 -0.941 0.000 2.800 273 W HA 0.235 4.895 4.660 -0.001 0.000 0.249 273 W C -0.126 176.252 176.519 -0.235 0.000 1.294 273 W CA -0.438 56.562 57.345 -0.574 0.000 1.402 273 W CB -0.924 28.072 29.460 -0.773 0.000 1.126 273 W HN 0.008 nan 8.180 nan 0.000 0.652 274 K N 2.344 122.299 120.400 -0.741 0.000 2.270 274 K HA 0.224 4.544 4.320 -0.001 0.000 0.276 274 K C 0.590 177.055 176.600 -0.224 0.000 1.023 274 K CA -0.315 55.596 56.287 -0.628 0.000 0.955 274 K CB 1.274 33.272 32.500 -0.837 0.000 0.975 274 K HN -0.135 nan 8.250 nan 0.000 0.471 275 R N 0.000 120.430 120.500 -0.117 0.000 2.786 275 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 275 R CA 0.000 56.072 56.100 -0.047 0.000 0.921 275 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 275 R HN 0.000 nan 8.270 nan 0.000 0.535