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 1vzb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEQPYLDLA KKVLDEGHFK PDRTHTGTYS IFGHQMRFDL SKGFPLLTTK DATA SEQUENCE KVPFGLIKSQ LLWFLHGDTN IRFLLQHRNH IWDEWAFEKW VKSDEYHGPD DATA SEQUENCE MTDFGHRSQK APEFAAVYHE EMAKFDDRVL HDDAFAAKYG DLGLVYGSQW DATA SEQUENCE RAWHTSKGDT IDQLGDVIEQ IKTHPYSRRL IVSAWNPEDV PTMALPPCHT DATA SEQUENCE LYQFYVNDGK LSLQLYQRSA DIFLGVPFNI ASYALLTHLV AHECGLEVGE DATA SEQUENCE FIHTFGDAHL YVNHLDQIKE QLSRTPRPAP TLQLNPDKHD IFDFDMKDIK DATA SEQUENCE LLNYDPYPAI KAPVAV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.357 176.300 0.096 0.000 1.140 1 M CA 0.000 55.344 55.300 0.073 0.000 0.988 1 M CB 0.000 32.646 32.600 0.077 0.000 1.302 2 L N 2.461 123.761 121.223 0.128 0.000 1.955 2 L HA -0.184 nan 4.340 nan 0.000 0.213 2 L C 1.872 178.904 176.870 0.269 0.000 1.072 2 L CA 2.701 57.659 54.840 0.195 0.000 0.755 2 L CB -0.404 41.772 42.059 0.195 0.000 0.888 2 L HN 0.688 8.987 8.230 0.116 0.000 0.432 3 E N -4.942 115.406 120.200 0.247 0.000 2.463 3 E HA -0.179 nan 4.350 nan 0.000 0.191 3 E C 1.032 177.804 176.600 0.287 0.000 1.083 3 E CA 0.694 57.294 56.400 0.333 0.000 0.872 3 E CB -1.231 28.603 29.700 0.224 0.000 0.966 3 E HN 0.015 8.487 8.360 0.186 0.000 0.491 4 Q N 1.859 121.761 119.800 0.170 0.000 2.079 4 Q HA -0.078 nan 4.340 nan 0.000 0.200 4 Q C -0.932 175.122 176.000 0.089 0.000 0.974 4 Q CA 4.155 60.024 55.803 0.111 0.000 0.840 4 Q CB -2.218 26.554 28.738 0.056 0.000 0.898 4 Q HN -0.454 7.812 8.270 0.142 0.090 0.430 5 P HA -0.334 nan 4.420 nan 0.000 0.219 5 P C 1.091 178.465 177.300 0.125 0.000 1.151 5 P CA 3.092 66.168 63.100 -0.041 0.000 0.850 5 P CB -0.505 30.948 31.700 -0.411 0.000 0.784 6 Y N -2.067 118.333 120.300 0.166 0.000 2.184 6 Y HA -0.280 nan 4.550 nan 0.000 0.290 6 Y C 1.179 177.114 175.900 0.058 0.000 1.129 6 Y CA 3.663 61.862 58.100 0.164 0.000 1.144 6 Y CB 0.278 38.871 38.460 0.222 0.000 0.995 6 Y HN -0.345 8.037 8.280 0.430 0.156 0.513 7 L N -2.332 118.906 121.223 0.024 0.000 2.291 7 L HA -0.387 nan 4.340 nan 0.000 0.214 7 L C 2.115 178.902 176.870 -0.138 0.000 1.120 7 L CA 2.368 57.147 54.840 -0.102 0.000 0.799 7 L CB -0.794 41.297 42.059 0.054 0.000 0.925 7 L HN -0.142 8.115 8.230 0.198 0.092 0.446 8 D N -0.374 119.971 120.400 -0.091 0.000 2.183 8 D HA -0.150 nan 4.640 nan 0.000 0.203 8 D C 2.241 178.436 176.300 -0.175 0.000 0.969 8 D CA 3.486 57.430 54.000 -0.092 0.000 0.842 8 D CB -0.245 40.532 40.800 -0.037 0.000 0.957 8 D HN 0.131 8.454 8.370 -0.037 0.026 0.484 9 L N 0.497 121.549 121.223 -0.285 0.000 2.072 9 L HA -0.175 nan 4.340 nan 0.000 0.205 9 L C 0.988 177.620 176.870 -0.397 0.000 1.079 9 L CA 2.748 57.317 54.840 -0.451 0.000 0.752 9 L CB -0.522 41.162 42.059 -0.625 0.000 0.906 9 L HN -0.475 7.480 8.230 -0.263 0.117 0.436 10 A N -0.793 121.769 122.820 -0.430 0.000 1.865 10 A HA -0.459 nan 4.320 nan 0.000 0.217 10 A C 1.921 179.379 177.584 -0.210 0.000 1.191 10 A CA 3.491 55.330 52.037 -0.329 0.000 0.623 10 A CB -0.968 17.828 19.000 -0.339 0.000 0.826 10 A HN -0.103 7.724 8.150 -0.537 0.000 0.444 11 K N -2.086 118.209 120.400 -0.175 0.000 2.020 11 K HA -0.405 nan 4.320 nan 0.000 0.212 11 K C 2.121 178.659 176.600 -0.103 0.000 1.050 11 K CA 3.656 59.876 56.287 -0.112 0.000 0.929 11 K CB -0.211 32.239 32.500 -0.083 0.000 0.714 11 K HN -0.412 7.721 8.250 -0.196 0.000 0.443 12 K N -0.586 119.740 120.400 -0.124 0.000 2.148 12 K HA -0.220 nan 4.320 nan 0.000 0.204 12 K C 2.364 178.903 176.600 -0.101 0.000 1.050 12 K CA 3.108 59.339 56.287 -0.094 0.000 0.942 12 K CB 0.066 32.508 32.500 -0.097 0.000 0.724 12 K HN -0.346 7.728 8.250 -0.159 0.081 0.446 13 V N 0.692 120.516 119.914 -0.150 0.000 2.548 13 V HA -0.321 nan 4.120 nan 0.000 0.249 13 V C 2.292 178.358 176.094 -0.047 0.000 1.055 13 V CA 3.660 65.887 62.300 -0.122 0.000 1.065 13 V CB -0.639 31.085 31.823 -0.166 0.000 0.681 13 V HN 0.094 8.039 8.190 -0.190 0.131 0.462 14 L N -0.532 120.648 121.223 -0.071 0.000 1.948 14 L HA -0.522 nan 4.340 nan 0.000 0.212 14 L C 2.416 179.306 176.870 0.033 0.000 1.074 14 L CA 3.612 58.423 54.840 -0.047 0.000 0.753 14 L CB -0.783 41.228 42.059 -0.080 0.000 0.888 14 L HN -0.063 8.103 8.230 -0.107 0.000 0.432 15 D N -0.999 119.404 120.400 0.005 0.000 2.133 15 D HA -0.237 nan 4.640 nan 0.000 0.195 15 D C 1.361 177.693 176.300 0.054 0.000 0.997 15 D CA 2.897 56.913 54.000 0.027 0.000 0.840 15 D CB 0.107 40.911 40.800 0.007 0.000 0.947 15 D HN -0.138 8.216 8.370 -0.026 0.000 0.452 16 E N -4.697 115.533 120.200 0.049 0.000 3.105 16 E HA 0.218 nan 4.350 nan 0.000 0.198 16 E C 0.159 176.806 176.600 0.078 0.000 0.976 16 E CA -0.963 55.481 56.400 0.072 0.000 1.219 16 E CB -0.059 29.679 29.700 0.063 0.000 1.081 16 E HN -0.583 7.791 8.360 0.024 0.000 0.464 17 G N 1.778 110.627 108.800 0.082 0.000 2.631 17 G HA2 -0.130 nan 3.960 nan 0.000 0.271 17 G HA3 -0.130 nan 3.960 nan 0.000 0.271 17 G C -1.401 173.490 174.900 -0.015 0.000 1.302 17 G CA -0.003 45.090 45.100 -0.010 0.000 1.002 17 G HN -0.370 8.000 8.290 0.133 0.000 0.519 18 H N -4.685 114.313 119.070 -0.120 0.000 3.029 18 H HA 0.036 nan 4.556 nan 0.000 0.358 18 H C -1.858 173.268 175.328 -0.338 0.000 1.129 18 H CA -1.785 54.141 56.048 -0.203 0.000 1.230 18 H CB 2.109 31.818 29.762 -0.088 0.000 1.827 18 H HN -0.059 7.978 8.280 -0.404 0.000 0.530 19 F N 3.258 122.952 119.950 -0.427 0.000 2.543 19 F HA 0.037 nan 4.527 nan 0.000 0.375 19 F C -1.025 174.681 175.800 -0.156 0.000 1.075 19 F CA 0.612 58.342 58.000 -0.451 0.000 1.225 19 F CB 0.455 39.230 39.000 -0.376 0.000 1.099 19 F HN 0.195 8.423 8.300 -0.120 0.000 0.561 20 K N 8.284 128.409 120.400 -0.457 0.000 2.345 20 K HA 0.504 nan 4.320 nan 0.000 0.255 20 K C -2.397 174.050 176.600 -0.256 0.000 0.934 20 K CA -3.690 52.480 56.287 -0.195 0.000 0.801 20 K CB 2.374 34.767 32.500 -0.178 0.000 1.137 20 K HN 0.101 7.799 8.250 -0.921 0.000 0.424 21 P HA -0.173 nan 4.420 nan 0.000 0.272 21 P C -1.904 175.373 177.300 -0.038 0.000 1.243 21 P CA 0.371 63.507 63.100 0.059 0.000 0.803 21 P CB 0.384 32.119 31.700 0.058 0.000 0.974 22 D N -2.659 117.748 120.400 0.011 0.000 2.738 22 D HA -0.019 nan 4.640 nan 0.000 0.308 22 D C -0.473 175.871 176.300 0.073 0.000 1.311 22 D CA -0.910 53.096 54.000 0.009 0.000 0.799 22 D CB 0.855 41.635 40.800 -0.033 0.000 1.332 22 D HN -0.190 8.211 8.370 0.051 0.000 0.441 23 R N -0.920 119.637 120.500 0.095 0.000 2.204 23 R HA -0.305 nan 4.340 nan 0.000 0.253 23 R C 0.591 176.959 176.300 0.113 0.000 1.172 23 R CA 2.902 59.070 56.100 0.114 0.000 0.994 23 R CB 0.089 30.480 30.300 0.153 0.000 0.874 23 R HN 0.477 8.797 8.270 0.084 0.000 0.462 24 T N -5.116 109.524 114.554 0.144 0.000 3.234 24 T HA 0.139 nan 4.350 nan 0.000 0.235 24 T C 0.110 174.913 174.700 0.172 0.000 0.971 24 T CA 1.275 63.443 62.100 0.112 0.000 1.292 24 T CB 1.172 70.098 68.868 0.097 0.000 0.994 24 T HN -0.286 8.462 8.240 0.186 -0.397 0.412 25 H N -1.346 117.760 119.070 0.061 0.000 1.797 25 H HA -0.143 nan 4.556 nan 0.000 0.115 25 H C -1.828 173.572 175.328 0.121 0.000 0.908 25 H CA 1.445 57.537 56.048 0.073 0.000 0.413 25 H CB 0.143 29.927 29.762 0.036 0.000 0.314 25 H HN 0.088 8.699 8.280 0.222 -0.198 0.208 26 T N 5.335 120.030 114.554 0.236 0.000 2.666 26 T HA -0.153 nan 4.350 nan 0.000 0.265 26 T C 0.694 175.539 174.700 0.242 0.000 1.009 26 T CA 1.749 63.981 62.100 0.220 0.000 1.238 26 T CB -0.868 68.132 68.868 0.220 0.000 0.969 26 T HN -0.009 8.320 8.240 0.148 0.000 0.515 27 G N 5.039 113.992 108.800 0.256 0.000 2.750 27 G HA2 0.010 nan 3.960 nan 0.000 0.250 27 G HA3 0.010 nan 3.960 nan 0.000 0.250 27 G C -1.683 173.064 174.900 -0.255 0.000 1.230 27 G CA 0.093 45.085 45.100 -0.181 0.000 0.883 27 G HN -0.213 8.339 8.290 0.436 0.000 0.573 28 T N -5.012 109.210 114.554 -0.553 0.000 2.887 28 T HA 0.725 nan 4.350 nan 0.000 0.292 28 T C -1.413 173.146 174.700 -0.236 0.000 1.087 28 T CA -1.702 60.148 62.100 -0.418 0.000 1.009 28 T CB 3.274 71.740 68.868 -0.669 0.000 1.203 28 T HN -0.437 7.281 8.240 -0.870 0.000 0.518 29 Y N 0.213 120.290 120.300 -0.372 0.000 2.364 29 Y HA 0.714 nan 4.550 nan 0.000 0.340 29 Y C -1.209 174.511 175.900 -0.301 0.000 0.975 29 Y CA -2.943 54.974 58.100 -0.305 0.000 1.089 29 Y CB 2.011 40.364 38.460 -0.177 0.000 1.192 29 Y HN 0.477 8.774 8.280 0.029 0.000 0.454 30 S N 1.060 116.607 115.700 -0.254 0.000 2.697 30 S HA 0.908 nan 4.470 nan 0.000 0.289 30 S C -1.703 172.634 174.600 -0.438 0.000 1.149 30 S CA -1.646 56.401 58.200 -0.256 0.000 0.850 30 S CB 3.702 66.783 63.200 -0.200 0.000 1.151 30 S HN 0.012 8.085 8.310 -0.395 0.000 0.491 31 I N -7.652 112.802 120.570 -0.193 0.000 3.042 31 I HA 0.574 nan 4.170 nan 0.000 0.310 31 I C -2.247 173.965 176.117 0.158 0.000 1.117 31 I CA -1.819 59.442 61.300 -0.066 0.000 1.003 31 I CB 3.982 41.957 38.000 -0.041 0.000 1.228 31 I HN 0.067 8.217 8.210 -0.100 0.000 0.443 32 F N 2.823 122.824 119.950 0.085 0.000 2.436 32 F HA 0.644 nan 4.527 nan 0.000 0.340 32 F C -0.460 175.406 175.800 0.111 0.000 1.113 32 F CA -1.907 56.152 58.000 0.097 0.000 1.022 32 F CB 1.485 40.548 39.000 0.105 0.000 1.128 32 F HN -0.037 8.461 8.300 0.329 0.000 0.466 33 G N 8.950 117.478 108.800 -0.453 0.000 3.190 33 G HA2 -0.314 nan 3.960 nan 0.000 0.686 33 G HA3 -0.314 nan 3.960 nan 0.000 0.686 33 G C -3.067 171.811 174.900 -0.035 0.000 1.033 33 G CA 0.192 45.093 45.100 -0.331 0.000 0.797 33 G HN 0.802 8.670 8.290 -0.493 0.126 0.567 34 H N 1.882 120.955 119.070 0.004 0.000 3.153 34 H HA 0.102 nan 4.556 nan 0.000 0.323 34 H C -2.741 172.696 175.328 0.183 0.000 1.096 34 H CA -0.054 56.045 56.048 0.086 0.000 1.385 34 H CB 3.172 32.953 29.762 0.031 0.000 2.027 34 H HN -0.341 7.950 8.280 0.017 0.000 0.499 35 Q N 5.049 124.593 119.800 -0.426 0.000 2.377 35 Q HA 0.838 nan 4.340 nan 0.000 0.271 35 Q C -1.385 174.573 176.000 -0.069 0.000 1.077 35 Q CA -1.679 54.057 55.803 -0.112 0.000 0.820 35 Q CB 3.796 32.457 28.738 -0.129 0.000 1.347 35 Q HN 0.202 8.029 8.270 -0.738 0.000 0.444 36 M N -1.354 118.296 119.600 0.083 0.000 2.433 36 M HA 0.460 nan 4.480 nan 0.000 0.290 36 M C -3.027 173.211 176.300 -0.104 0.000 1.173 36 M CA -0.636 54.675 55.300 0.018 0.000 0.905 36 M CB 3.911 36.619 32.600 0.180 0.000 1.692 36 M HN 0.508 8.858 8.290 0.099 0.000 0.462 37 R N 2.207 122.545 120.500 -0.270 0.000 2.387 37 R HA 0.671 nan 4.340 nan 0.000 0.314 37 R C -1.273 174.810 176.300 -0.361 0.000 0.958 37 R CA -0.701 55.265 56.100 -0.222 0.000 0.846 37 R CB 2.401 32.611 30.300 -0.149 0.000 1.147 37 R HN 0.346 8.427 8.270 -0.315 0.000 0.447 38 F N 6.268 126.251 119.950 0.054 0.000 2.445 38 F HA 0.149 nan 4.527 nan 0.000 0.348 38 F C -1.208 174.653 175.800 0.101 0.000 1.125 38 F CA -1.478 56.587 58.000 0.109 0.000 0.983 38 F CB 2.168 41.281 39.000 0.187 0.000 1.198 38 F HN 0.952 9.433 8.300 0.302 0.000 0.436 39 D N 5.538 126.054 120.400 0.194 0.000 2.342 39 D HA 0.029 nan 4.640 nan 0.000 0.260 39 D C 0.300 176.707 176.300 0.179 0.000 1.278 39 D CA 0.164 54.255 54.000 0.151 0.000 0.910 39 D CB -0.094 40.765 40.800 0.099 0.000 1.079 39 D HN 0.459 8.911 8.370 0.136 0.000 0.496 40 L N 3.425 124.759 121.223 0.184 0.000 2.610 40 L HA -0.021 nan 4.340 nan 0.000 0.232 40 L C 0.874 177.843 176.870 0.164 0.000 1.149 40 L CA 0.288 55.245 54.840 0.195 0.000 0.872 40 L CB -0.328 41.860 42.059 0.215 0.000 0.992 40 L HN 0.342 8.679 8.230 0.177 0.000 0.447 41 S N -0.451 115.318 115.700 0.117 0.000 3.965 41 S HA 0.005 nan 4.470 nan 0.000 0.195 41 S C -0.670 173.991 174.600 0.102 0.000 1.449 41 S CA 0.488 58.746 58.200 0.097 0.000 0.965 41 S CB -1.273 61.967 63.200 0.067 0.000 1.459 41 S HN -0.282 8.242 8.310 0.108 -0.149 0.476 42 K N 2.600 123.073 120.400 0.121 0.000 2.503 42 K HA 0.082 nan 4.320 nan 0.000 0.153 42 K C -1.452 175.214 176.600 0.111 0.000 1.954 42 K CA 0.163 56.513 56.287 0.105 0.000 1.268 42 K CB 1.358 33.922 32.500 0.106 0.000 2.075 42 K HN -0.168 8.129 8.250 0.147 0.041 0.552 43 G N -2.305 106.576 108.800 0.135 0.000 2.337 43 G HA2 0.006 nan 3.960 nan 0.000 0.298 43 G HA3 0.006 nan 3.960 nan 0.000 0.298 43 G C -2.417 172.561 174.900 0.131 0.000 1.335 43 G CA -0.055 45.124 45.100 0.131 0.000 0.875 43 G HN -1.098 7.283 8.290 0.153 0.000 0.579 44 F N 1.389 121.302 119.950 -0.063 0.000 2.411 44 F HA 0.409 nan 4.527 nan 0.000 0.350 44 F C -1.029 174.677 175.800 -0.156 0.000 1.114 44 F CA -3.132 54.770 58.000 -0.164 0.000 1.135 44 F CB 1.785 40.594 39.000 -0.319 0.000 1.120 44 F HN 0.228 8.629 8.300 0.170 0.000 0.495 45 P HA -0.086 nan 4.420 nan 0.000 0.262 45 P C -1.893 175.142 177.300 -0.440 0.000 1.647 45 P CA -0.101 62.718 63.100 -0.469 0.000 0.865 45 P CB -1.662 29.659 31.700 -0.631 0.000 1.834 46 L N -0.129 120.918 121.223 -0.293 0.000 2.380 46 L HA -0.099 nan 4.340 nan 0.000 0.273 46 L C -0.541 176.234 176.870 -0.158 0.000 1.138 46 L CA -0.505 54.145 54.840 -0.316 0.000 0.832 46 L CB 1.036 42.720 42.059 -0.625 0.000 1.124 46 L HN -0.098 7.963 8.230 -0.174 0.065 0.454 47 L N 2.030 123.169 121.223 -0.140 0.000 2.513 47 L HA -0.089 nan 4.340 nan 0.000 0.272 47 L C 1.087 178.061 176.870 0.172 0.000 1.187 47 L CA 0.773 55.591 54.840 -0.036 0.000 0.895 47 L CB -0.054 41.915 42.059 -0.150 0.000 1.147 47 L HN 0.305 8.404 8.230 -0.218 0.000 0.483 48 T N 1.041 115.706 114.554 0.185 0.000 3.014 48 T HA -0.075 nan 4.350 nan 0.000 0.263 48 T C 1.620 176.444 174.700 0.206 0.000 1.078 48 T CA 2.693 64.932 62.100 0.231 0.000 1.135 48 T CB -0.228 68.762 68.868 0.204 0.000 0.895 48 T HN 0.582 9.255 8.240 0.138 -0.350 0.480 49 T N -1.350 113.257 114.554 0.088 0.000 3.308 49 T HA -0.062 nan 4.350 nan 0.000 0.255 49 T C -0.815 173.873 174.700 -0.019 0.000 1.162 49 T CA 0.620 62.669 62.100 -0.084 0.000 1.031 49 T CB -1.136 67.673 68.868 -0.098 0.000 0.973 49 T HN -0.169 8.335 8.240 0.079 -0.217 0.544 50 K N -0.954 119.492 120.400 0.076 0.000 2.600 50 K HA 0.052 nan 4.320 nan 0.000 0.262 50 K C -2.844 173.808 176.600 0.086 0.000 0.935 50 K CA -0.341 55.991 56.287 0.074 0.000 0.866 50 K CB 2.963 35.480 32.500 0.028 0.000 1.354 50 K HN -0.824 7.411 8.250 0.111 0.081 0.419 51 K N 4.777 125.221 120.400 0.073 0.000 2.368 51 K HA -0.026 nan 4.320 nan 0.000 0.282 51 K C -1.037 175.621 176.600 0.097 0.000 1.035 51 K CA 0.305 56.637 56.287 0.075 0.000 0.973 51 K CB 0.618 33.137 32.500 0.031 0.000 0.957 51 K HN -0.186 8.099 8.250 0.071 0.008 0.474 52 V N 5.494 125.531 119.914 0.204 0.000 2.483 52 V HA 0.360 nan 4.120 nan 0.000 0.297 52 V C -1.661 174.412 176.094 -0.034 0.000 1.027 52 V CA -3.950 58.319 62.300 -0.052 0.000 0.855 52 V CB 1.523 33.200 31.823 -0.243 0.000 0.995 52 V HN 0.446 8.954 8.190 0.529 0.000 0.424 53 P HA 0.320 nan 4.420 nan 0.000 0.260 53 P C 0.305 177.582 177.300 -0.038 0.000 1.651 53 P CA -1.000 62.098 63.100 -0.004 0.000 1.139 53 P CB -1.091 30.627 31.700 0.030 0.000 1.756 54 F N 6.838 126.641 119.950 -0.244 0.000 2.127 54 F HA -0.528 nan 4.527 nan 0.000 0.299 54 F C 1.366 177.062 175.800 -0.172 0.000 1.068 54 F CA 2.508 60.353 58.000 -0.257 0.000 1.263 54 F CB -0.244 38.596 39.000 -0.266 0.000 1.016 54 F HN 0.243 8.544 8.300 0.071 0.041 0.491 55 G N -1.894 106.871 108.800 -0.059 0.000 2.513 55 G HA2 -0.421 nan 3.960 nan 0.000 0.219 55 G HA3 -0.421 nan 3.960 nan 0.000 0.219 55 G C 1.139 175.944 174.900 -0.159 0.000 1.160 55 G CA 2.134 47.155 45.100 -0.132 0.000 0.767 55 G HN 0.170 8.455 8.290 0.050 0.035 0.571 56 L N 0.246 121.435 121.223 -0.058 0.000 2.217 56 L HA -0.180 nan 4.340 nan 0.000 0.211 56 L C 1.997 178.854 176.870 -0.022 0.000 1.107 56 L CA 2.816 57.660 54.840 0.006 0.000 0.783 56 L CB -0.020 42.164 42.059 0.208 0.000 0.919 56 L HN -0.424 7.773 8.230 -0.021 0.020 0.442 57 I N -0.687 119.831 120.570 -0.086 0.000 2.206 57 I HA -0.561 nan 4.170 nan 0.000 0.239 57 I C 1.430 177.358 176.117 -0.316 0.000 1.078 57 I CA 4.082 65.303 61.300 -0.133 0.000 1.367 57 I CB -0.351 37.550 38.000 -0.165 0.000 1.078 57 I HN -0.103 7.882 8.210 -0.136 0.143 0.413 58 K N -0.201 119.872 120.400 -0.545 0.000 2.026 58 K HA -0.395 nan 4.320 nan 0.000 0.208 58 K C 2.557 178.965 176.600 -0.320 0.000 1.048 58 K CA 3.667 59.657 56.287 -0.494 0.000 0.929 58 K CB -0.492 31.621 32.500 -0.644 0.000 0.713 58 K HN 0.275 8.082 8.250 -0.738 0.000 0.439 59 S N 0.210 115.720 115.700 -0.316 0.000 2.383 59 S HA -0.394 nan 4.470 nan 0.000 0.229 59 S C 2.003 176.460 174.600 -0.237 0.000 1.030 59 S CA 3.507 61.520 58.200 -0.311 0.000 1.002 59 S CB -0.829 62.069 63.200 -0.503 0.000 0.829 59 S HN -0.346 7.764 8.310 -0.333 0.000 0.467 60 Q N 2.644 122.284 119.800 -0.267 0.000 2.112 60 Q HA -0.333 nan 4.340 nan 0.000 0.206 60 Q C 2.294 177.999 176.000 -0.492 0.000 0.987 60 Q CA 3.074 58.680 55.803 -0.328 0.000 0.858 60 Q CB -0.053 28.518 28.738 -0.278 0.000 0.905 60 Q HN -0.495 7.628 8.270 -0.246 0.000 0.420 61 L N 0.176 121.168 121.223 -0.384 0.000 1.988 61 L HA -0.292 nan 4.340 nan 0.000 0.207 61 L C 1.971 178.792 176.870 -0.082 0.000 1.071 61 L CA 3.425 58.100 54.840 -0.275 0.000 0.744 61 L CB -0.206 41.759 42.059 -0.156 0.000 0.893 61 L HN 0.043 8.008 8.230 -0.314 0.077 0.433 62 L N -2.042 119.133 121.223 -0.080 0.000 2.137 62 L HA -0.424 nan 4.340 nan 0.000 0.213 62 L C 2.174 178.886 176.870 -0.264 0.000 1.085 62 L CA 3.230 57.976 54.840 -0.156 0.000 0.760 62 L CB -0.917 41.073 42.059 -0.115 0.000 0.893 62 L HN -0.079 8.081 8.230 -0.117 0.000 0.434 63 W N -0.475 120.689 121.300 -0.228 0.000 2.380 63 W HA -0.383 nan 4.660 nan 0.000 0.317 63 W C 2.164 178.675 176.519 -0.013 0.000 1.196 63 W CA 4.146 61.397 57.345 -0.157 0.000 1.307 63 W CB -0.051 29.413 29.460 0.007 0.000 1.157 63 W HN -0.100 8.162 8.180 0.189 0.031 0.483 64 F N -1.556 118.370 119.950 -0.041 0.000 2.063 64 F HA -0.466 nan 4.527 nan 0.000 0.297 64 F C 2.838 178.621 175.800 -0.027 0.000 1.099 64 F CA 2.168 60.003 58.000 -0.276 0.000 1.220 64 F CB -1.454 37.360 39.000 -0.311 0.000 0.972 64 F HN -0.115 8.285 8.300 0.168 0.000 0.487 65 L N -3.985 117.468 121.223 0.383 0.000 2.456 65 L HA -0.302 nan 4.340 nan 0.000 0.224 65 L C 0.197 177.281 176.870 0.357 0.000 1.148 65 L CA 1.716 56.816 54.840 0.434 0.000 0.825 65 L CB -0.392 41.907 42.059 0.400 0.000 0.937 65 L HN -0.244 8.197 8.230 0.351 0.000 0.450 66 H N -5.307 113.780 119.070 0.027 0.000 2.586 66 H HA 0.120 nan 4.556 nan 0.000 0.273 66 H C 0.632 175.862 175.328 -0.164 0.000 0.997 66 H CA -0.780 55.216 56.048 -0.086 0.000 1.177 66 H CB 1.163 30.823 29.762 -0.170 0.000 1.471 66 H HN -0.446 7.738 8.280 0.096 0.153 0.538 67 G N -0.071 108.698 108.800 -0.051 0.000 2.165 67 G HA2 -0.420 nan 3.960 nan 0.000 0.226 67 G HA3 -0.420 nan 3.960 nan 0.000 0.226 67 G C -1.210 173.551 174.900 -0.230 0.000 1.035 67 G CA 0.058 45.078 45.100 -0.133 0.000 0.744 67 G HN -0.318 7.799 8.290 -0.009 0.167 0.501 68 D N -0.240 119.929 120.400 -0.385 0.000 2.217 68 D HA 0.249 nan 4.640 nan 0.000 0.248 68 D C -1.138 174.638 176.300 -0.873 0.000 1.008 68 D CA -0.824 52.856 54.000 -0.532 0.000 0.914 68 D CB 3.091 43.591 40.800 -0.500 0.000 1.182 68 D HN -0.657 7.473 8.370 -0.400 0.000 0.451 69 T N -4.004 110.280 114.554 -0.451 0.000 3.442 69 T HA 0.254 nan 4.350 nan 0.000 0.295 69 T C -1.802 172.938 174.700 0.067 0.000 1.007 69 T CA -1.404 60.529 62.100 -0.278 0.000 0.962 69 T CB 0.217 68.975 68.868 -0.184 0.000 1.187 69 T HN 0.021 8.111 8.240 -0.250 0.000 0.490 70 N N -0.567 118.334 118.700 0.336 0.000 2.430 70 N HA 0.398 nan 4.740 nan 0.000 0.290 70 N C 0.407 176.210 175.510 0.488 0.000 1.063 70 N CA -1.629 51.648 53.050 0.378 0.000 0.883 70 N CB 1.759 40.384 38.487 0.229 0.000 1.465 70 N HN -0.531 8.181 8.380 0.417 -0.083 0.493 71 I N 5.970 126.728 120.570 0.313 0.000 2.147 71 I HA -0.536 nan 4.170 nan 0.000 0.245 71 I C 1.380 177.532 176.117 0.059 0.000 1.059 71 I CA 3.295 64.684 61.300 0.148 0.000 1.320 71 I CB -0.586 37.504 38.000 0.150 0.000 1.021 71 I HN -0.167 8.218 8.210 0.293 0.000 0.415 72 R N -1.042 119.521 120.500 0.104 0.000 2.170 72 R HA -0.373 nan 4.340 nan 0.000 0.242 72 R C 2.020 178.380 176.300 0.101 0.000 1.145 72 R CA 3.151 59.282 56.100 0.053 0.000 0.984 72 R CB -0.433 29.912 30.300 0.076 0.000 0.869 72 R HN -0.375 7.960 8.270 0.143 0.022 0.455 73 F N 0.575 120.554 119.950 0.049 0.000 2.206 73 F HA -0.175 nan 4.527 nan 0.000 0.298 73 F C 0.793 176.610 175.800 0.028 0.000 1.090 73 F CA 2.808 60.870 58.000 0.102 0.000 1.323 73 F CB 0.138 39.280 39.000 0.236 0.000 1.028 73 F HN 0.027 8.384 8.300 0.356 0.157 0.492 74 L N -2.056 119.019 121.223 -0.246 0.000 2.023 74 L HA -0.339 nan 4.340 nan 0.000 0.205 74 L C 2.028 178.699 176.870 -0.331 0.000 1.073 74 L CA 2.777 57.361 54.840 -0.427 0.000 0.745 74 L CB -0.079 41.655 42.059 -0.542 0.000 0.900 74 L HN -0.067 7.953 8.230 -0.140 0.127 0.435 75 L N -1.301 119.742 121.223 -0.300 0.000 2.012 75 L HA -0.511 nan 4.340 nan 0.000 0.210 75 L C 2.236 178.943 176.870 -0.271 0.000 1.073 75 L CA 3.071 57.707 54.840 -0.341 0.000 0.748 75 L CB -0.674 41.217 42.059 -0.281 0.000 0.891 75 L HN -0.372 7.713 8.230 -0.241 0.000 0.431 76 Q N -2.767 116.890 119.800 -0.238 0.000 2.458 76 Q HA -0.363 nan 4.340 nan 0.000 0.215 76 Q C 0.882 176.585 176.000 -0.495 0.000 0.989 76 Q CA 2.346 57.952 55.803 -0.327 0.000 0.895 76 Q CB -0.026 28.497 28.738 -0.358 0.000 0.934 76 Q HN 0.093 8.250 8.270 -0.190 0.000 0.475 77 H N -3.466 115.382 119.070 -0.370 0.000 2.767 77 H HA 0.284 nan 4.556 nan 0.000 0.235 77 H C -1.493 173.677 175.328 -0.263 0.000 1.256 77 H CA -1.587 54.275 56.048 -0.312 0.000 0.957 77 H CB -0.251 29.281 29.762 -0.382 0.000 2.117 77 H HN -0.275 7.706 8.280 -0.157 0.205 0.602 78 R N -0.579 119.826 120.500 -0.159 0.000 3.118 78 R HA -0.420 nan 4.340 nan 0.000 0.238 78 R C -1.432 174.777 176.300 -0.151 0.000 0.884 78 R CA 1.371 57.368 56.100 -0.171 0.000 0.601 78 R CB -1.832 28.466 30.300 -0.004 0.000 1.009 78 R HN 0.366 8.398 8.270 -0.189 0.124 0.478 79 N N -0.724 117.807 118.700 -0.282 0.000 2.558 79 N HA 0.118 nan 4.740 nan 0.000 0.242 79 N C -0.490 174.854 175.510 -0.277 0.000 0.979 79 N CA -0.987 51.942 53.050 -0.201 0.000 0.931 79 N CB 0.612 38.955 38.487 -0.240 0.000 1.122 79 N HN -0.152 7.908 8.380 -0.347 0.112 0.508 80 H N 4.100 123.136 119.070 -0.056 0.000 2.553 80 H HA 0.114 nan 4.556 nan 0.000 0.265 80 H C 1.818 177.149 175.328 0.004 0.000 0.964 80 H CA 1.306 57.337 56.048 -0.030 0.000 1.156 80 H CB 0.832 30.570 29.762 -0.039 0.000 1.411 80 H HN 0.481 8.821 8.280 0.100 0.000 0.558 81 I N -0.727 119.879 120.570 0.059 0.000 2.358 81 I HA -0.496 nan 4.170 nan 0.000 0.257 81 I C -0.122 175.939 176.117 -0.093 0.000 1.123 81 I CA 3.947 65.206 61.300 -0.069 0.000 1.393 81 I CB -0.402 37.496 38.000 -0.171 0.000 1.073 81 I HN -0.841 7.506 8.210 0.024 -0.122 0.437 82 W N -5.926 115.449 121.300 0.126 0.000 2.871 82 W HA 0.176 nan 4.660 nan 0.000 0.340 82 W C 0.508 177.241 176.519 0.357 0.000 1.058 82 W CA -0.430 57.113 57.345 0.331 0.000 1.633 82 W CB 0.717 30.325 29.460 0.246 0.000 1.067 82 W HN -0.661 7.656 8.180 0.322 0.056 0.554 83 D N 1.169 121.816 120.400 0.411 0.000 2.192 83 D HA -0.545 nan 4.640 nan 0.000 0.189 83 D C 1.871 178.419 176.300 0.414 0.000 1.007 83 D CA 4.374 58.613 54.000 0.397 0.000 0.859 83 D CB -0.725 40.251 40.800 0.293 0.000 0.936 83 D HN -0.084 8.476 8.370 0.318 0.000 0.447 84 E N -0.169 120.183 120.200 0.253 0.000 2.114 84 E HA -0.367 nan 4.350 nan 0.000 0.199 84 E C 2.229 178.950 176.600 0.202 0.000 1.008 84 E CA 3.028 59.515 56.400 0.145 0.000 0.810 84 E CB -0.220 29.435 29.700 -0.074 0.000 0.739 84 E HN 0.160 8.636 8.360 0.193 0.000 0.456 85 W N -1.625 119.891 121.300 0.361 0.000 2.388 85 W HA -0.258 nan 4.660 nan 0.000 0.294 85 W C 1.630 178.357 176.519 0.346 0.000 1.212 85 W CA 2.365 59.926 57.345 0.360 0.000 1.271 85 W CB -0.170 29.558 29.460 0.446 0.000 1.126 85 W HN -0.028 8.339 8.180 0.493 0.108 0.535 86 A N -1.826 121.365 122.820 0.619 0.000 1.930 86 A HA -0.149 nan 4.320 nan 0.000 0.215 86 A C 1.111 178.921 177.584 0.376 0.000 1.176 86 A CA 2.280 54.647 52.037 0.549 0.000 0.632 86 A CB -0.847 18.554 19.000 0.668 0.000 0.819 86 A HN -0.496 7.963 8.150 0.662 0.088 0.445 87 F N -0.512 119.434 119.950 -0.006 0.000 2.186 87 F HA -0.247 nan 4.527 nan 0.000 0.299 87 F C 1.719 177.371 175.800 -0.247 0.000 1.090 87 F CA 0.869 58.488 58.000 -0.636 0.000 1.307 87 F CB 0.397 39.150 39.000 -0.411 0.000 1.019 87 F HN 0.153 8.509 8.300 0.423 0.198 0.489 88 E N 0.828 121.074 120.200 0.078 0.000 2.082 88 E HA -0.478 nan 4.350 nan 0.000 0.215 88 E C 1.982 178.555 176.600 -0.044 0.000 1.048 88 E CA 3.556 60.034 56.400 0.130 0.000 0.869 88 E CB -0.817 29.048 29.700 0.274 0.000 0.773 88 E HN -0.169 8.321 8.360 0.242 0.016 0.466 89 K N -2.285 118.155 120.400 0.065 0.000 2.515 89 K HA -0.237 nan 4.320 nan 0.000 0.196 89 K C 0.978 177.581 176.600 0.006 0.000 1.038 89 K CA 1.795 58.134 56.287 0.087 0.000 0.967 89 K CB -0.530 32.112 32.500 0.237 0.000 0.780 89 K HN -0.134 8.217 8.250 0.168 0.000 0.483 90 W N -1.003 120.075 121.300 -0.370 0.000 2.587 90 W HA -0.176 nan 4.660 nan 0.000 0.307 90 W C 1.030 177.207 176.519 -0.570 0.000 1.138 90 W CA 1.830 58.784 57.345 -0.651 0.000 1.450 90 W CB 1.102 30.157 29.460 -0.675 0.000 1.149 90 W HN -0.211 7.654 8.180 -0.174 0.211 0.512 91 V N 1.809 120.947 119.914 -1.294 0.000 2.252 91 V HA -0.559 nan 4.120 nan 0.000 0.255 91 V C 2.968 178.527 176.094 -0.891 0.000 1.071 91 V CA 4.677 65.966 62.300 -1.684 0.000 1.050 91 V CB -0.563 30.471 31.823 -1.315 0.000 0.654 91 V HN -0.336 7.304 8.190 -0.916 0.000 0.448 92 K N -1.880 118.233 120.400 -0.479 0.000 2.836 92 K HA -0.069 nan 4.320 nan 0.000 0.236 92 K C -1.257 175.234 176.600 -0.182 0.000 1.015 92 K CA -0.358 55.780 56.287 -0.248 0.000 1.194 92 K CB -1.035 31.378 32.500 -0.144 0.000 1.002 92 K HN -0.147 7.847 8.250 -0.427 0.000 0.479 93 S N -3.012 112.529 115.700 -0.265 0.000 2.634 93 S HA 0.129 nan 4.470 nan 0.000 0.296 93 S C -0.586 173.973 174.600 -0.070 0.000 1.104 93 S CA -1.868 56.271 58.200 -0.102 0.000 0.920 93 S CB 2.552 65.756 63.200 0.007 0.000 1.111 93 S HN -0.419 7.519 8.310 -0.462 0.095 0.493 94 D N 0.929 121.357 120.400 0.048 0.000 2.336 94 D HA -0.049 nan 4.640 nan 0.000 0.229 94 D C 0.137 176.526 176.300 0.149 0.000 1.061 94 D CA 1.357 55.389 54.000 0.054 0.000 0.875 94 D CB -0.617 40.218 40.800 0.058 0.000 0.904 94 D HN 0.463 8.899 8.370 0.110 0.000 0.525 95 E N -1.461 118.860 120.200 0.202 0.000 2.099 95 E HA -0.138 nan 4.350 nan 0.000 0.191 95 E C -0.347 176.382 176.600 0.215 0.000 0.962 95 E CA 0.306 56.902 56.400 0.327 0.000 0.826 95 E CB 0.433 30.485 29.700 0.586 0.000 0.788 95 E HN -0.234 8.175 8.360 0.176 0.057 0.461 96 Y N 2.145 122.175 120.300 -0.450 0.000 2.816 96 Y HA -0.293 nan 4.550 nan 0.000 0.373 96 Y C -1.115 174.714 175.900 -0.119 0.000 1.341 96 Y CA 0.653 58.315 58.100 -0.730 0.000 1.821 96 Y CB -0.595 37.138 38.460 -1.211 0.000 1.349 96 Y HN -0.827 7.162 8.280 -0.344 0.084 0.479 97 H N 6.451 125.284 119.070 -0.395 0.000 2.463 97 H HA 0.258 nan 4.556 nan 0.000 0.332 97 H C -0.483 174.424 175.328 -0.702 0.000 1.127 97 H CA -1.024 54.767 56.048 -0.430 0.000 1.238 97 H CB 1.468 31.126 29.762 -0.173 0.000 1.478 97 H HN -0.625 7.679 8.280 0.040 0.000 0.499 98 G N 1.450 109.890 108.800 -0.600 0.000 2.361 98 G HA2 -0.105 nan 3.960 nan 0.000 0.305 98 G HA3 -0.105 nan 3.960 nan 0.000 0.305 98 G C -2.756 171.965 174.900 -0.297 0.000 1.367 98 G CA -0.938 43.867 45.100 -0.493 0.000 0.951 98 G HN -0.205 7.798 8.290 -0.478 0.000 0.615 99 P HA -0.027 nan 4.420 nan 0.000 0.269 99 P C 0.510 177.963 177.300 0.254 0.000 1.200 99 P CA -0.662 62.544 63.100 0.177 0.000 0.779 99 P CB 0.479 32.333 31.700 0.257 0.000 0.841 100 D N 1.572 122.071 120.400 0.164 0.000 2.172 100 D HA -0.372 nan 4.640 nan 0.000 0.196 100 D C 1.445 177.812 176.300 0.111 0.000 0.999 100 D CA 2.904 56.967 54.000 0.106 0.000 0.856 100 D CB -0.465 40.350 40.800 0.025 0.000 0.934 100 D HN 0.574 9.022 8.370 0.130 0.000 0.453 101 M N -4.135 115.578 119.600 0.189 0.000 2.757 101 M HA -0.356 nan 4.480 nan 0.000 0.145 101 M C -1.112 175.231 176.300 0.071 0.000 0.694 101 M CA 0.592 56.034 55.300 0.237 0.000 0.517 101 M CB -0.382 32.340 32.600 0.203 0.000 1.912 101 M HN 0.019 8.448 8.290 0.267 0.021 0.355 102 T N -3.155 111.345 114.554 -0.090 0.000 2.750 102 T HA -0.166 nan 4.350 nan 0.000 0.277 102 T C 0.224 174.740 174.700 -0.308 0.000 0.996 102 T CA -0.158 61.827 62.100 -0.192 0.000 1.195 102 T CB -0.453 68.317 68.868 -0.163 0.000 0.963 102 T HN -0.798 7.292 8.240 -0.074 0.106 0.516 103 D N 5.942 126.051 120.400 -0.484 0.000 3.137 103 D HA -0.477 nan 4.640 nan 0.000 0.196 103 D C 0.812 176.772 176.300 -0.567 0.000 1.270 103 D CA 1.817 55.335 54.000 -0.803 0.000 0.716 103 D CB -1.641 38.829 40.800 -0.551 0.000 0.891 103 D HN 0.290 8.392 8.370 -0.448 0.000 0.396 104 F N -1.268 118.573 119.950 -0.181 0.000 2.239 104 F HA -0.605 nan 4.527 nan 0.000 0.305 104 F C 1.554 177.258 175.800 -0.160 0.000 1.289 104 F CA 2.120 60.038 58.000 -0.136 0.000 1.259 104 F CB -1.150 37.649 39.000 -0.335 0.000 0.907 104 F HN -0.376 7.691 8.300 -0.327 0.037 0.579 105 G N -0.640 108.230 108.800 0.117 0.000 3.099 105 G HA2 -0.596 nan 3.960 nan 0.000 0.331 105 G HA3 -0.596 nan 3.960 nan 0.000 0.331 105 G C 1.269 176.202 174.900 0.054 0.000 1.216 105 G CA 1.721 46.833 45.100 0.019 0.000 0.977 105 G HN 0.077 8.758 8.290 0.650 0.000 0.600 106 H N 4.803 123.844 119.070 -0.049 0.000 2.639 106 H HA 0.235 nan 4.556 nan 0.000 0.267 106 H C 1.466 176.786 175.328 -0.013 0.000 0.958 106 H CA 0.354 56.387 56.048 -0.025 0.000 1.221 106 H CB 0.626 30.363 29.762 -0.042 0.000 1.446 106 H HN -0.269 8.051 8.280 0.066 0.000 0.512 107 R N -1.077 119.453 120.500 0.049 0.000 2.170 107 R HA -0.359 nan 4.340 nan 0.000 0.242 107 R C 0.110 176.542 176.300 0.220 0.000 1.145 107 R CA 2.797 58.884 56.100 -0.022 0.000 0.984 107 R CB -0.028 30.075 30.300 -0.330 0.000 0.869 107 R HN 0.235 8.498 8.270 -0.012 0.000 0.455 108 S N -2.446 113.448 115.700 0.323 0.000 2.315 108 S HA -0.099 nan 4.470 nan 0.000 0.196 108 S C 1.432 176.087 174.600 0.091 0.000 1.045 108 S CA 2.070 60.427 58.200 0.263 0.000 1.055 108 S CB 0.313 63.486 63.200 -0.044 0.000 0.963 108 S HN -0.779 7.623 8.310 0.213 0.035 0.439 109 Q N -0.244 119.526 119.800 -0.050 0.000 2.536 109 Q HA -0.350 nan 4.340 nan 0.000 0.220 109 Q C 0.153 176.063 176.000 -0.149 0.000 0.995 109 Q CA 2.149 57.833 55.803 -0.199 0.000 0.942 109 Q CB -0.145 28.220 28.738 -0.622 0.000 0.926 109 Q HN 0.011 8.246 8.270 -0.058 0.000 0.487 110 K N -3.435 116.960 120.400 -0.009 0.000 3.335 110 K HA 0.094 nan 4.320 nan 0.000 0.179 110 K C -2.025 174.617 176.600 0.069 0.000 1.179 110 K CA 0.152 56.459 56.287 0.033 0.000 0.763 110 K CB 0.980 33.519 32.500 0.064 0.000 1.022 110 K HN -0.437 7.800 8.250 0.039 0.036 0.560 111 A N 0.743 123.619 122.820 0.093 0.000 2.455 111 A HA 0.328 nan 4.320 nan 0.000 0.233 111 A C -2.054 175.615 177.584 0.142 0.000 0.968 111 A CA -0.118 51.991 52.037 0.121 0.000 1.189 111 A CB -0.534 18.553 19.000 0.145 0.000 1.175 111 A HN 0.290 8.496 8.150 0.094 0.000 0.451 112 P HA -0.389 nan 4.420 nan 0.000 0.203 112 P C -0.046 177.300 177.300 0.077 0.000 0.942 112 P CA 2.370 65.515 63.100 0.075 0.000 0.862 112 P CB -0.332 31.404 31.700 0.059 0.000 0.542 113 E N -2.971 117.291 120.200 0.102 0.000 2.015 113 E HA -0.185 nan 4.350 nan 0.000 0.191 113 E C 2.009 178.684 176.600 0.125 0.000 0.991 113 E CA 2.275 58.737 56.400 0.103 0.000 0.802 113 E CB -0.034 29.732 29.700 0.111 0.000 0.759 113 E HN -0.110 8.266 8.360 0.111 0.051 0.447 114 F N -0.538 119.448 119.950 0.061 0.000 2.604 114 F HA -0.188 nan 4.527 nan 0.000 0.298 114 F C -0.516 175.343 175.800 0.098 0.000 1.131 114 F CA 1.759 59.806 58.000 0.078 0.000 1.457 114 F CB 0.250 39.280 39.000 0.050 0.000 1.095 114 F HN -0.508 7.970 8.300 0.297 0.000 0.574 115 A N -2.615 120.138 122.820 -0.110 0.000 2.302 115 A HA -0.065 nan 4.320 nan 0.000 0.219 115 A C -0.845 176.677 177.584 -0.103 0.000 1.243 115 A CA 0.741 52.693 52.037 -0.143 0.000 0.856 115 A CB -1.859 17.141 19.000 0.000 0.000 0.893 115 A HN -0.190 7.964 8.150 0.046 0.025 0.491 116 A N -2.063 120.705 122.820 -0.087 0.000 1.988 116 A HA 0.085 nan 4.320 nan 0.000 0.198 116 A C 1.055 178.625 177.584 -0.022 0.000 1.507 116 A CA 1.289 53.331 52.037 0.008 0.000 0.901 116 A CB 0.623 19.641 19.000 0.031 0.000 1.007 116 A HN -0.442 7.558 8.150 -0.100 0.090 0.502 117 V N 1.213 121.089 119.914 -0.063 0.000 2.217 117 V HA -0.479 nan 4.120 nan 0.000 0.248 117 V C 1.092 177.192 176.094 0.010 0.000 1.050 117 V CA 4.704 67.003 62.300 -0.001 0.000 1.007 117 V CB -0.993 30.861 31.823 0.051 0.000 0.639 117 V HN -0.652 7.487 8.190 -0.085 0.000 0.452 118 Y N -1.301 118.815 120.300 -0.307 0.000 2.100 118 Y HA -0.654 nan 4.550 nan 0.000 0.267 118 Y C 1.476 177.270 175.900 -0.177 0.000 1.250 118 Y CA 3.165 61.114 58.100 -0.251 0.000 1.105 118 Y CB -0.808 37.267 38.460 -0.642 0.000 0.924 118 Y HN -0.134 7.941 8.280 -0.341 0.000 0.508 119 H N -2.280 116.592 119.070 -0.331 0.000 2.319 119 H HA -0.397 nan 4.556 nan 0.000 0.299 119 H C 2.693 177.813 175.328 -0.345 0.000 1.092 119 H CA 3.217 59.004 56.048 -0.434 0.000 1.302 119 H CB 0.112 29.718 29.762 -0.261 0.000 1.373 119 H HN -0.412 7.616 8.280 -0.125 0.177 0.497 120 E N -0.929 119.252 120.200 -0.032 0.000 2.051 120 E HA -0.311 nan 4.350 nan 0.000 0.189 120 E C 2.053 178.621 176.600 -0.053 0.000 0.979 120 E CA 2.608 58.977 56.400 -0.052 0.000 0.803 120 E CB -0.004 29.691 29.700 -0.008 0.000 0.761 120 E HN -0.523 7.840 8.360 0.006 0.000 0.451 121 E N -0.177 120.037 120.200 0.023 0.000 2.108 121 E HA -0.401 nan 4.350 nan 0.000 0.203 121 E C 2.445 178.984 176.600 -0.103 0.000 1.022 121 E CA 2.916 59.422 56.400 0.177 0.000 0.823 121 E CB -0.393 29.563 29.700 0.427 0.000 0.744 121 E HN -0.359 8.027 8.360 0.044 0.000 0.456 122 M N -0.922 118.275 119.600 -0.672 0.000 2.066 122 M HA -0.313 nan 4.480 nan 0.000 0.259 122 M C 1.603 177.640 176.300 -0.437 0.000 1.074 122 M CA 2.799 57.370 55.300 -1.214 0.000 1.114 122 M CB -0.434 31.505 32.600 -1.102 0.000 1.306 122 M HN 0.315 8.305 8.290 -0.483 0.011 0.411 123 A N -2.160 120.491 122.820 -0.281 0.000 2.024 123 A HA -0.392 nan 4.320 nan 0.000 0.220 123 A C 1.712 179.227 177.584 -0.115 0.000 1.164 123 A CA 3.054 54.991 52.037 -0.166 0.000 0.643 123 A CB -1.182 17.736 19.000 -0.138 0.000 0.806 123 A HN -0.295 7.522 8.150 -0.290 0.158 0.451 124 K N -0.236 120.120 120.400 -0.072 0.000 1.973 124 K HA -0.321 nan 4.320 nan 0.000 0.212 124 K C 1.981 178.545 176.600 -0.059 0.000 1.047 124 K CA 3.068 59.343 56.287 -0.021 0.000 0.937 124 K CB -0.116 32.434 32.500 0.084 0.000 0.721 124 K HN -0.005 7.929 8.250 -0.089 0.263 0.440 125 F N 0.576 120.413 119.950 -0.189 0.000 2.087 125 F HA -0.462 nan 4.527 nan 0.000 0.299 125 F C 1.551 177.269 175.800 -0.136 0.000 1.100 125 F CA 2.977 60.852 58.000 -0.208 0.000 1.226 125 F CB -0.093 38.826 39.000 -0.135 0.000 0.983 125 F HN -0.104 8.285 8.300 0.149 0.000 0.479 126 D N -1.627 118.575 120.400 -0.330 0.000 2.116 126 D HA -0.445 nan 4.640 nan 0.000 0.193 126 D C 2.299 178.391 176.300 -0.347 0.000 0.998 126 D CA 3.560 57.337 54.000 -0.371 0.000 0.836 126 D CB -0.755 39.953 40.800 -0.152 0.000 0.951 126 D HN 0.030 8.229 8.370 -0.146 0.083 0.449 127 D N -1.581 118.666 120.400 -0.255 0.000 2.182 127 D HA -0.292 nan 4.640 nan 0.000 0.201 127 D C 2.323 178.442 176.300 -0.301 0.000 0.986 127 D CA 3.217 57.086 54.000 -0.219 0.000 0.847 127 D CB 0.349 41.096 40.800 -0.088 0.000 0.942 127 D HN -0.276 7.974 8.370 -0.199 0.000 0.467 128 R N -2.986 117.291 120.500 -0.372 0.000 2.275 128 R HA -0.035 nan 4.340 nan 0.000 0.199 128 R C 1.954 178.055 176.300 -0.331 0.000 0.989 128 R CA 1.795 57.581 56.100 -0.524 0.000 1.016 128 R CB -0.073 29.645 30.300 -0.970 0.000 0.918 128 R HN -0.690 7.221 8.270 -0.368 0.139 0.473 129 V N 1.357 121.110 119.914 -0.268 0.000 2.426 129 V HA -0.158 nan 4.120 nan 0.000 0.242 129 V C 1.769 177.762 176.094 -0.168 0.000 1.036 129 V CA 3.746 65.981 62.300 -0.110 0.000 1.044 129 V CB -0.105 31.519 31.823 -0.333 0.000 0.688 129 V HN -0.226 7.551 8.190 -0.405 0.170 0.462 130 L N -1.122 119.885 121.223 -0.360 0.000 1.989 130 L HA -0.400 nan 4.340 nan 0.000 0.211 130 L C 1.838 178.462 176.870 -0.410 0.000 1.071 130 L CA 3.573 58.130 54.840 -0.471 0.000 0.749 130 L CB -1.243 40.298 42.059 -0.863 0.000 0.890 130 L HN 0.064 8.049 8.230 -0.410 0.000 0.431 131 H N -7.045 111.986 119.070 -0.064 0.000 2.562 131 H HA 0.042 nan 4.556 nan 0.000 0.267 131 H C -0.046 175.263 175.328 -0.031 0.000 0.959 131 H CA 0.253 56.270 56.048 -0.052 0.000 1.204 131 H CB 0.974 30.689 29.762 -0.077 0.000 1.430 131 H HN -0.764 7.141 8.280 -0.626 0.000 0.545 132 D N -0.067 120.345 120.400 0.019 0.000 2.467 132 D HA 0.090 nan 4.640 nan 0.000 0.220 132 D C -0.351 176.010 176.300 0.102 0.000 1.103 132 D CA -1.616 52.419 54.000 0.059 0.000 0.886 132 D CB -0.038 40.780 40.800 0.029 0.000 1.025 132 D HN -0.868 7.484 8.370 -0.030 0.000 0.514 133 D N 6.244 126.693 120.400 0.082 0.000 2.271 133 D HA -0.356 nan 4.640 nan 0.000 0.207 133 D C 0.771 177.129 176.300 0.098 0.000 0.983 133 D CA 3.114 57.162 54.000 0.081 0.000 0.878 133 D CB 0.039 40.876 40.800 0.062 0.000 0.920 133 D HN 0.062 8.474 8.370 0.071 0.000 0.479 134 A N -1.783 121.109 122.820 0.120 0.000 1.887 134 A HA -0.045 nan 4.320 nan 0.000 0.212 134 A C 1.673 179.371 177.584 0.191 0.000 1.198 134 A CA 2.158 54.271 52.037 0.126 0.000 0.628 134 A CB -0.255 18.819 19.000 0.125 0.000 0.847 134 A HN -0.303 8.062 8.150 0.116 -0.145 0.449 135 F N 1.809 121.804 119.950 0.075 0.000 2.102 135 F HA -0.472 nan 4.527 nan 0.000 0.298 135 F C 0.903 176.783 175.800 0.135 0.000 1.105 135 F CA 2.821 60.905 58.000 0.140 0.000 1.239 135 F CB 0.229 39.297 39.000 0.114 0.000 0.991 135 F HN -0.519 8.235 8.300 0.342 -0.248 0.474 136 A N -1.886 121.117 122.820 0.305 0.000 1.997 136 A HA -0.521 nan 4.320 nan 0.000 0.221 136 A C 1.307 178.915 177.584 0.041 0.000 1.172 136 A CA 3.138 55.252 52.037 0.129 0.000 0.645 136 A CB -1.237 17.832 19.000 0.115 0.000 0.813 136 A HN 0.018 8.407 8.150 0.397 0.000 0.454 137 A N -4.071 118.770 122.820 0.035 0.000 2.016 137 A HA -0.130 nan 4.320 nan 0.000 0.217 137 A C 1.321 178.869 177.584 -0.060 0.000 1.162 137 A CA 2.234 54.273 52.037 0.003 0.000 0.662 137 A CB -0.238 18.770 19.000 0.013 0.000 0.812 137 A HN -0.139 7.900 8.150 0.071 0.154 0.450 138 K N -2.927 117.380 120.400 -0.155 0.000 2.335 138 K HA -0.042 nan 4.320 nan 0.000 0.195 138 K C 0.991 177.355 176.600 -0.393 0.000 1.058 138 K CA 1.216 57.320 56.287 -0.305 0.000 0.988 138 K CB 1.149 33.366 32.500 -0.472 0.000 0.880 138 K HN -0.384 7.783 8.250 -0.140 0.000 0.513 139 Y N -4.315 115.883 120.300 -0.169 0.000 2.522 139 Y HA 0.100 nan 4.550 nan 0.000 0.277 139 Y C 0.744 176.669 175.900 0.042 0.000 1.104 139 Y CA 1.209 59.239 58.100 -0.117 0.000 1.260 139 Y CB 0.900 39.096 38.460 -0.441 0.000 1.151 139 Y HN 0.070 8.182 8.280 -0.279 0.000 0.539 140 G N -2.070 106.797 108.800 0.112 0.000 2.408 140 G HA2 -0.191 nan 3.960 nan 0.000 0.215 140 G HA3 -0.191 nan 3.960 nan 0.000 0.215 140 G C -0.782 174.219 174.900 0.168 0.000 1.156 140 G CA -0.128 45.069 45.100 0.162 0.000 0.793 140 G HN -0.643 7.532 8.290 -0.004 0.112 0.535 141 D N 0.937 121.396 120.400 0.099 0.000 2.346 141 D HA -0.024 nan 4.640 nan 0.000 0.260 141 D C 0.140 176.491 176.300 0.086 0.000 1.252 141 D CA 0.414 54.461 54.000 0.078 0.000 0.895 141 D CB 0.711 41.524 40.800 0.022 0.000 1.097 141 D HN -0.716 7.687 8.370 0.056 0.000 0.489 142 L N 5.674 126.965 121.223 0.112 0.000 2.395 142 L HA -0.085 nan 4.340 nan 0.000 0.218 142 L C 0.143 177.035 176.870 0.036 0.000 1.130 142 L CA 0.328 55.243 54.840 0.126 0.000 0.826 142 L CB 0.610 42.772 42.059 0.172 0.000 0.941 142 L HN -0.315 7.987 8.230 0.121 0.000 0.451 143 G N -2.101 106.681 108.800 -0.029 0.000 2.545 143 G HA2 -0.352 nan 3.960 nan 0.000 0.240 143 G HA3 -0.352 nan 3.960 nan 0.000 0.240 143 G C -1.386 173.428 174.900 -0.144 0.000 1.172 143 G CA -0.469 44.579 45.100 -0.087 0.000 0.949 143 G HN -0.830 7.601 8.290 -0.028 -0.158 0.574 144 L N 4.377 125.493 121.223 -0.179 0.000 2.265 144 L HA 0.213 nan 4.340 nan 0.000 0.288 144 L C -1.338 175.358 176.870 -0.289 0.000 1.058 144 L CA -0.195 54.498 54.840 -0.243 0.000 0.809 144 L CB 0.750 42.644 42.059 -0.274 0.000 1.179 144 L HN 0.153 8.290 8.230 -0.156 0.000 0.429 145 V N 1.461 121.154 119.914 -0.369 0.000 3.282 145 V HA 0.344 nan 4.120 nan 0.000 0.295 145 V C -0.480 175.253 176.094 -0.601 0.000 1.451 145 V CA -1.806 60.204 62.300 -0.485 0.000 1.062 145 V CB 3.597 35.153 31.823 -0.446 0.000 1.128 145 V HN -0.232 7.745 8.190 -0.355 0.000 0.456 146 Y N 1.609 121.496 120.300 -0.690 0.000 2.096 146 Y HA -0.360 nan 4.550 nan 0.000 0.278 146 Y C 1.681 176.911 175.900 -1.117 0.000 1.192 146 Y CA 4.277 61.713 58.100 -1.105 0.000 1.143 146 Y CB -0.387 36.897 38.460 -1.960 0.000 0.963 146 Y HN 0.660 8.467 8.280 -0.789 0.000 0.505 147 G N -3.072 105.226 108.800 -0.838 0.000 2.503 147 G HA2 -0.521 nan 3.960 nan 0.000 0.221 147 G HA3 -0.521 nan 3.960 nan 0.000 0.221 147 G C 1.394 176.123 174.900 -0.285 0.000 1.131 147 G CA 2.180 46.966 45.100 -0.522 0.000 0.756 147 G HN 0.406 8.138 8.290 -0.931 0.000 0.572 148 S N -0.149 115.368 115.700 -0.304 0.000 2.496 148 S HA -0.005 nan 4.470 nan 0.000 0.224 148 S C 2.065 176.635 174.600 -0.050 0.000 0.996 148 S CA 2.079 60.189 58.200 -0.150 0.000 0.927 148 S CB -0.170 62.936 63.200 -0.156 0.000 0.774 148 S HN -0.396 7.655 8.310 -0.419 0.008 0.524 149 Q N 0.992 120.767 119.800 -0.043 0.000 2.373 149 Q HA -0.051 nan 4.340 nan 0.000 0.210 149 Q C 1.417 177.727 176.000 0.516 0.000 0.913 149 Q CA 2.326 58.252 55.803 0.204 0.000 0.911 149 Q CB 0.522 29.328 28.738 0.113 0.000 1.040 149 Q HN -0.082 7.940 8.270 -0.194 0.131 0.521 150 W N -2.406 118.990 121.300 0.160 0.000 2.441 150 W HA -0.087 nan 4.660 nan 0.000 0.302 150 W C 1.729 178.305 176.519 0.094 0.000 1.191 150 W CA 0.882 58.320 57.345 0.155 0.000 1.327 150 W CB 0.227 29.791 29.460 0.172 0.000 1.128 150 W HN 0.022 8.335 8.180 0.222 0.000 0.522 151 R N -4.062 116.596 120.500 0.263 0.000 2.397 151 R HA 0.067 nan 4.340 nan 0.000 0.241 151 R C -0.834 175.475 176.300 0.015 0.000 0.914 151 R CA 0.042 56.196 56.100 0.090 0.000 1.071 151 R CB 1.382 31.684 30.300 0.002 0.000 1.116 151 R HN -0.530 7.875 8.270 0.225 0.000 0.524 152 A N -1.002 121.839 122.820 0.034 0.000 3.200 152 A HA 0.115 nan 4.320 nan 0.000 0.274 152 A C -2.046 175.480 177.584 -0.096 0.000 1.220 152 A CA -0.379 51.608 52.037 -0.083 0.000 0.904 152 A CB 0.773 19.678 19.000 -0.159 0.000 1.415 152 A HN -0.575 7.633 8.150 0.098 0.000 0.630 153 W N 2.868 124.078 121.300 -0.150 0.000 2.304 153 W HA 0.072 nan 4.660 nan 0.000 0.313 153 W C -1.920 174.499 176.519 -0.167 0.000 1.323 153 W CA 0.521 57.820 57.345 -0.077 0.000 1.223 153 W CB 1.091 30.541 29.460 -0.016 0.000 1.237 153 W HN 0.281 8.521 8.180 0.252 0.092 0.535 154 H N 5.408 124.398 119.070 -0.133 0.000 2.690 154 H HA 0.186 nan 4.556 nan 0.000 0.365 154 H C 0.276 175.657 175.328 0.088 0.000 1.142 154 H CA 0.912 56.936 56.048 -0.041 0.000 1.417 154 H CB 1.532 31.207 29.762 -0.145 0.000 1.446 154 H HN -0.033 8.105 8.280 -0.236 0.000 0.599 155 T N 1.398 116.046 114.554 0.157 0.000 2.898 155 T HA 0.275 nan 4.350 nan 0.000 0.283 155 T C 0.984 175.751 174.700 0.112 0.000 1.059 155 T CA -1.034 61.162 62.100 0.160 0.000 0.958 155 T CB 0.861 69.791 68.868 0.104 0.000 1.594 155 T HN -0.011 8.294 8.240 0.108 0.000 0.598 156 S N -0.305 115.447 115.700 0.086 0.000 2.297 156 S HA 0.008 nan 4.470 nan 0.000 0.200 156 S C 0.740 175.367 174.600 0.044 0.000 1.011 156 S CA 1.723 59.959 58.200 0.059 0.000 0.938 156 S CB -0.143 63.087 63.200 0.050 0.000 0.924 156 S HN 0.038 8.399 8.310 0.085 0.000 0.504 157 K N 3.114 123.536 120.400 0.037 0.000 2.184 157 K HA 0.005 nan 4.320 nan 0.000 0.259 157 K C -0.095 176.521 176.600 0.028 0.000 1.119 157 K CA -1.116 55.188 56.287 0.027 0.000 0.991 157 K CB -0.989 31.524 32.500 0.021 0.000 1.522 157 K HN -0.153 8.120 8.250 0.038 0.000 0.405 158 G N 6.925 115.745 108.800 0.033 0.000 2.715 158 G HA2 -0.317 nan 3.960 nan 0.000 0.221 158 G HA3 -0.317 nan 3.960 nan 0.000 0.221 158 G C -0.127 174.800 174.900 0.044 0.000 1.204 158 G CA -0.682 44.438 45.100 0.032 0.000 1.063 158 G HN -0.426 7.886 8.290 0.036 0.000 0.586 159 D N 1.007 121.421 120.400 0.024 0.000 2.287 159 D HA -0.309 nan 4.640 nan 0.000 0.131 159 D C -0.772 175.509 176.300 -0.033 0.000 1.172 159 D CA 1.534 55.535 54.000 0.001 0.000 0.533 159 D CB 0.583 41.386 40.800 0.005 0.000 0.934 159 D HN 0.217 8.598 8.370 0.019 0.000 0.484 160 T N -1.747 112.767 114.554 -0.067 0.000 3.393 160 T HA 0.172 nan 4.350 nan 0.000 0.359 160 T C -1.447 173.210 174.700 -0.072 0.000 1.380 160 T CA -0.244 61.761 62.100 -0.158 0.000 1.132 160 T CB 2.057 70.743 68.868 -0.303 0.000 1.284 160 T HN -0.210 8.005 8.240 -0.042 0.000 0.477 161 I N 6.094 126.656 120.570 -0.014 0.000 2.354 161 I HA 0.260 nan 4.170 nan 0.000 0.292 161 I C -2.029 174.100 176.117 0.021 0.000 0.989 161 I CA -1.871 59.436 61.300 0.012 0.000 1.188 161 I CB 3.346 41.367 38.000 0.034 0.000 1.342 161 I HN 0.778 8.885 8.210 0.020 0.115 0.457 162 D N 9.430 129.826 120.400 -0.005 0.000 2.619 162 D HA 0.127 nan 4.640 nan 0.000 0.224 162 D C 0.330 176.641 176.300 0.017 0.000 1.133 162 D CA -1.912 52.088 54.000 -0.000 0.000 1.017 162 D CB -0.721 40.058 40.800 -0.036 0.000 1.077 162 D HN 0.488 8.847 8.370 -0.018 0.000 0.503 163 Q N 4.581 124.399 119.800 0.030 0.000 2.133 163 Q HA -0.413 nan 4.340 nan 0.000 0.208 163 Q C 1.637 177.644 176.000 0.011 0.000 0.991 163 Q CA 3.532 59.329 55.803 -0.010 0.000 0.867 163 Q CB 0.094 28.822 28.738 -0.016 0.000 0.911 163 Q HN -0.111 8.131 8.270 0.062 0.065 0.417 164 L N -2.529 118.740 121.223 0.077 0.000 2.131 164 L HA -0.116 nan 4.340 nan 0.000 0.206 164 L C 1.357 178.314 176.870 0.144 0.000 1.087 164 L CA 2.815 57.719 54.840 0.107 0.000 0.767 164 L CB -0.232 41.954 42.059 0.212 0.000 0.917 164 L HN -0.088 8.241 8.230 0.119 -0.028 0.441 165 G N -1.452 107.456 108.800 0.179 0.000 2.402 165 G HA2 -0.361 nan 3.960 nan 0.000 0.216 165 G HA3 -0.361 nan 3.960 nan 0.000 0.216 165 G C 0.911 175.865 174.900 0.091 0.000 1.162 165 G CA 2.263 47.508 45.100 0.242 0.000 0.777 165 G HN -0.063 8.380 8.290 0.106 -0.089 0.539 166 D N 2.374 122.796 120.400 0.036 0.000 2.104 166 D HA -0.266 nan 4.640 nan 0.000 0.194 166 D C 2.572 178.851 176.300 -0.035 0.000 0.994 166 D CA 3.414 57.412 54.000 -0.004 0.000 0.830 166 D CB -0.410 40.379 40.800 -0.020 0.000 0.959 166 D HN -0.041 8.349 8.370 0.035 0.000 0.452 167 V N 0.446 120.328 119.914 -0.054 0.000 2.295 167 V HA -0.388 nan 4.120 nan 0.000 0.246 167 V C 1.822 177.797 176.094 -0.199 0.000 1.049 167 V CA 4.183 66.412 62.300 -0.119 0.000 1.024 167 V CB -0.305 31.445 31.823 -0.122 0.000 0.648 167 V HN -0.348 7.758 8.190 -0.032 0.065 0.447 168 I N -0.886 119.570 120.570 -0.191 0.000 2.163 168 I HA -0.688 nan 4.170 nan 0.000 0.243 168 I C 1.898 177.909 176.117 -0.176 0.000 1.085 168 I CA 4.682 65.835 61.300 -0.245 0.000 1.347 168 I CB -0.304 37.578 38.000 -0.197 0.000 1.044 168 I HN 0.243 8.393 8.210 -0.099 0.000 0.408 169 E N -0.888 119.249 120.200 -0.105 0.000 2.153 169 E HA -0.407 nan 4.350 nan 0.000 0.194 169 E C 2.607 179.142 176.600 -0.107 0.000 0.988 169 E CA 3.810 60.154 56.400 -0.094 0.000 0.811 169 E CB -0.320 29.349 29.700 -0.053 0.000 0.746 169 E HN -0.501 7.819 8.360 -0.067 0.000 0.466 170 Q N -1.879 117.868 119.800 -0.089 0.000 2.437 170 Q HA -0.185 nan 4.340 nan 0.000 0.210 170 Q C 2.750 178.698 176.000 -0.087 0.000 0.972 170 Q CA 2.550 58.322 55.803 -0.051 0.000 0.903 170 Q CB -0.324 28.417 28.738 0.005 0.000 0.967 170 Q HN -0.167 7.961 8.270 -0.087 0.090 0.486 171 I N 0.027 120.503 120.570 -0.158 0.000 2.500 171 I HA -0.367 nan 4.170 nan 0.000 0.252 171 I C 1.301 177.317 176.117 -0.168 0.000 1.142 171 I CA 2.847 64.034 61.300 -0.188 0.000 1.451 171 I CB -0.064 37.777 38.000 -0.264 0.000 1.093 171 I HN -0.150 7.811 8.210 -0.185 0.138 0.430 172 K N -1.487 118.820 120.400 -0.155 0.000 2.167 172 K HA -0.132 nan 4.320 nan 0.000 0.203 172 K C 1.483 177.996 176.600 -0.144 0.000 1.052 172 K CA 2.616 58.822 56.287 -0.135 0.000 0.956 172 K CB 0.567 32.998 32.500 -0.116 0.000 0.735 172 K HN -0.187 7.852 8.250 -0.155 0.117 0.451 173 T N -8.102 106.336 114.554 -0.193 0.000 3.010 173 T HA 0.172 nan 4.350 nan 0.000 0.257 173 T C 0.405 174.830 174.700 -0.459 0.000 1.020 173 T CA 0.508 62.421 62.100 -0.310 0.000 0.938 173 T CB 0.924 69.578 68.868 -0.357 0.000 1.049 173 T HN -0.000 8.130 8.240 -0.184 0.000 0.522 174 H N 1.528 120.565 119.070 -0.056 0.000 2.514 174 H HA 0.434 nan 4.556 nan 0.000 0.226 174 H C -2.441 172.826 175.328 -0.103 0.000 1.421 174 H CA -3.227 52.803 56.048 -0.031 0.000 1.394 174 H CB -0.087 29.668 29.762 -0.011 0.000 1.701 174 H HN -0.422 7.688 8.280 -0.107 0.105 0.515 175 P HA -0.130 nan 4.420 nan 0.000 0.221 175 P C -0.763 176.179 177.300 -0.597 0.000 1.145 175 P CA 1.196 64.026 63.100 -0.451 0.000 0.795 175 P CB 0.489 31.782 31.700 -0.679 0.000 0.775 176 Y N -2.878 117.430 120.300 0.012 0.000 2.850 176 Y HA 0.218 nan 4.550 nan 0.000 0.360 176 Y C -1.385 174.534 175.900 0.031 0.000 1.174 176 Y CA -1.348 56.747 58.100 -0.009 0.000 1.373 176 Y CB -1.427 37.029 38.460 -0.007 0.000 1.487 176 Y HN -0.295 7.922 8.280 0.007 0.067 0.553 177 S N 0.758 116.501 115.700 0.072 0.000 2.707 177 S HA 0.273 nan 4.470 nan 0.000 0.303 177 S C 0.293 174.962 174.600 0.115 0.000 1.132 177 S CA -2.565 55.687 58.200 0.086 0.000 1.046 177 S CB 1.105 64.340 63.200 0.057 0.000 1.004 177 S HN -0.527 7.752 8.310 0.005 0.034 0.483 178 R N 6.480 127.049 120.500 0.114 0.000 2.357 178 R HA -0.155 nan 4.340 nan 0.000 0.202 178 R C 0.642 176.985 176.300 0.072 0.000 1.047 178 R CA 1.251 57.418 56.100 0.111 0.000 1.034 178 R CB -0.088 30.261 30.300 0.081 0.000 0.875 178 R HN 0.715 9.043 8.270 0.097 0.000 0.473 179 R N -1.598 118.934 120.500 0.054 0.000 2.609 179 R HA 0.087 nan 4.340 nan 0.000 0.326 179 R C -0.844 175.477 176.300 0.036 0.000 1.090 179 R CA -0.684 55.433 56.100 0.028 0.000 1.072 179 R CB -0.148 30.155 30.300 0.005 0.000 1.330 179 R HN -0.583 7.650 8.270 0.054 0.070 0.572 180 L N 1.472 122.743 121.223 0.080 0.000 2.315 180 L HA 0.187 nan 4.340 nan 0.000 0.278 180 L C -1.779 175.185 176.870 0.156 0.000 1.088 180 L CA -0.436 54.470 54.840 0.109 0.000 0.899 180 L CB -0.634 41.517 42.059 0.154 0.000 1.277 180 L HN -0.496 7.731 8.230 0.104 0.065 0.431 181 I N 3.267 123.871 120.570 0.057 0.000 2.828 181 I HA 0.578 nan 4.170 nan 0.000 0.302 181 I C -1.373 174.657 176.117 -0.145 0.000 1.101 181 I CA -1.262 60.028 61.300 -0.017 0.000 1.031 181 I CB 4.271 42.244 38.000 -0.045 0.000 1.231 181 I HN -0.518 7.697 8.210 0.009 0.000 0.427 182 V N 5.264 124.949 119.914 -0.382 0.000 2.638 182 V HA 0.543 nan 4.120 nan 0.000 0.306 182 V C -2.107 173.744 176.094 -0.406 0.000 1.052 182 V CA -1.489 60.516 62.300 -0.491 0.000 0.885 182 V CB 2.820 34.080 31.823 -0.938 0.000 0.999 182 V HN 0.655 8.562 8.190 -0.473 0.000 0.424 183 S N 5.672 121.271 115.700 -0.168 0.000 2.566 183 S HA 0.684 nan 4.470 nan 0.000 0.298 183 S C -1.192 173.609 174.600 0.336 0.000 1.083 183 S CA -2.554 55.674 58.200 0.046 0.000 0.978 183 S CB 2.001 65.195 63.200 -0.010 0.000 1.073 183 S HN 0.280 8.808 8.310 -0.200 -0.338 0.491 184 A N 3.551 126.677 122.820 0.511 0.000 2.508 184 A HA 0.290 nan 4.320 nan 0.000 0.250 184 A C -1.307 176.597 177.584 0.534 0.000 1.208 184 A CA -0.693 51.699 52.037 0.592 0.000 0.960 184 A CB 1.995 21.305 19.000 0.515 0.000 1.099 184 A HN 1.000 9.425 8.150 0.458 0.000 0.542 185 W N 1.228 122.744 121.300 0.359 0.000 2.497 185 W HA -0.058 nan 4.660 nan 0.000 0.354 185 W C -2.146 174.583 176.519 0.351 0.000 1.111 185 W CA -0.034 57.465 57.345 0.257 0.000 1.510 185 W CB -0.031 29.546 29.460 0.195 0.000 1.466 185 W HN -0.562 8.008 8.180 0.650 0.000 0.409 186 N N 8.181 126.781 118.700 -0.166 0.000 2.439 186 N HA 0.228 nan 4.740 nan 0.000 0.249 186 N C -1.062 174.241 175.510 -0.344 0.000 1.003 186 N CA -3.414 49.517 53.050 -0.198 0.000 0.942 186 N CB 1.116 39.246 38.487 -0.594 0.000 1.115 186 N HN -0.521 7.663 8.380 -0.327 0.000 0.505 187 P HA -0.143 nan 4.420 nan 0.000 0.220 187 P C -0.628 176.598 177.300 -0.124 0.000 1.148 187 P CA 1.801 64.824 63.100 -0.128 0.000 0.803 187 P CB 0.357 32.106 31.700 0.082 0.000 0.782 188 E N -3.858 116.273 120.200 -0.117 0.000 2.250 188 E HA -0.123 nan 4.350 nan 0.000 0.192 188 E C 0.877 177.381 176.600 -0.160 0.000 0.986 188 E CA 1.386 57.723 56.400 -0.104 0.000 0.849 188 E CB 0.051 29.701 29.700 -0.082 0.000 0.797 188 E HN -0.204 8.375 8.360 -0.106 -0.282 0.482 189 D N -0.981 119.276 120.400 -0.239 0.000 2.349 189 D HA 0.042 nan 4.640 nan 0.000 0.215 189 D C 1.243 177.377 176.300 -0.276 0.000 1.016 189 D CA 0.937 54.783 54.000 -0.258 0.000 0.870 189 D CB 0.372 40.976 40.800 -0.327 0.000 0.917 189 D HN -0.335 7.723 8.370 -0.278 0.146 0.524 190 V N 0.256 119.970 119.914 -0.333 0.000 2.591 190 V HA -0.035 nan 4.120 nan 0.000 0.249 190 V C -0.797 175.186 176.094 -0.185 0.000 1.053 190 V CA 3.603 65.680 62.300 -0.371 0.000 1.068 190 V CB -1.670 29.773 31.823 -0.633 0.000 0.689 190 V HN -0.532 7.292 8.190 -0.324 0.171 0.462 191 P HA -0.086 nan 4.420 nan 0.000 0.215 191 P C -0.068 177.209 177.300 -0.038 0.000 1.157 191 P CA 1.605 64.678 63.100 -0.045 0.000 0.868 191 P CB 0.035 31.715 31.700 -0.032 0.000 0.788 192 T N -4.501 110.018 114.554 -0.058 0.000 3.254 192 T HA 0.249 nan 4.350 nan 0.000 0.385 192 T C -1.022 173.640 174.700 -0.062 0.000 1.528 192 T CA -0.703 61.370 62.100 -0.044 0.000 1.212 192 T CB -1.449 67.394 68.868 -0.041 0.000 1.145 192 T HN 0.005 8.197 8.240 -0.079 0.000 0.631 193 M N 2.337 121.905 119.600 -0.053 0.000 2.732 193 M HA 0.165 nan 4.480 nan 0.000 0.272 193 M C -1.609 174.678 176.300 -0.021 0.000 1.203 193 M CA 0.590 55.850 55.300 -0.067 0.000 0.841 193 M CB 1.318 33.834 32.600 -0.141 0.000 1.685 193 M HN -0.298 7.972 8.290 -0.033 0.000 0.492 194 A N 3.201 126.004 122.820 -0.028 0.000 2.582 194 A HA -0.094 nan 4.320 nan 0.000 0.183 194 A C -0.949 176.607 177.584 -0.045 0.000 1.414 194 A CA 0.828 52.874 52.037 0.015 0.000 0.708 194 A CB -0.310 18.640 19.000 -0.084 0.000 1.020 194 A HN 0.284 8.398 8.150 -0.059 0.000 0.517 195 L N -0.795 120.278 121.223 -0.251 0.000 2.282 195 L HA 0.291 nan 4.340 nan 0.000 0.287 195 L C -2.156 174.674 176.870 -0.067 0.000 1.075 195 L CA -2.784 51.999 54.840 -0.096 0.000 0.839 195 L CB 0.195 42.133 42.059 -0.201 0.000 1.219 195 L HN 0.031 7.981 8.230 -0.465 0.000 0.434 196 P HA 0.117 nan 4.420 nan 0.000 0.262 196 P C -2.276 175.106 177.300 0.137 0.000 1.182 196 P CA -0.861 62.225 63.100 -0.024 0.000 0.761 196 P CB -0.260 31.455 31.700 0.025 0.000 0.795 197 P HA -0.011 nan 4.420 nan 0.000 0.268 197 P C 0.425 177.934 177.300 0.348 0.000 1.208 197 P CA 0.118 63.323 63.100 0.174 0.000 0.777 197 P CB 0.574 32.292 31.700 0.030 0.000 0.875 198 C N -0.787 118.694 119.300 0.302 0.000 2.512 198 C HA 0.047 nan 4.460 nan 0.000 0.276 198 C C 1.168 176.110 174.990 -0.081 0.000 1.368 198 C CA 1.181 60.249 59.018 0.084 0.000 1.755 198 C CB -0.124 27.585 27.740 -0.052 0.000 2.008 198 C HN 0.250 8.725 8.230 0.409 0.000 0.511 199 H N 0.149 119.529 119.070 0.517 0.000 2.652 199 H HA 0.108 nan 4.556 nan 0.000 0.233 199 H C -0.163 175.488 175.328 0.539 0.000 1.762 199 H CA -0.654 55.637 56.048 0.405 0.000 1.285 199 H CB -2.137 27.834 29.762 0.347 0.000 1.668 199 H HN -0.453 8.095 8.280 0.503 0.033 0.550 200 T N 3.217 118.028 114.554 0.428 0.000 2.665 200 T HA -0.293 nan 4.350 nan 0.000 0.268 200 T C -1.201 173.737 174.700 0.396 0.000 1.035 200 T CA 4.849 67.211 62.100 0.438 0.000 1.151 200 T CB 0.510 69.568 68.868 0.317 0.000 0.862 200 T HN -0.212 8.149 8.240 0.297 0.058 0.438 201 L N -3.126 118.298 121.223 0.335 0.000 2.513 201 L HA 0.574 nan 4.340 nan 0.000 0.261 201 L C -2.737 174.271 176.870 0.229 0.000 0.945 201 L CA -0.085 54.870 54.840 0.192 0.000 0.848 201 L CB 3.802 45.919 42.059 0.098 0.000 1.334 201 L HN -0.793 7.650 8.230 0.356 0.000 0.407 202 Y N 0.041 120.376 120.300 0.057 0.000 2.634 202 Y HA 0.853 nan 4.550 nan 0.000 0.340 202 Y C -2.912 172.940 175.900 -0.080 0.000 1.058 202 Y CA -3.195 54.871 58.100 -0.058 0.000 1.081 202 Y CB 2.981 41.363 38.460 -0.130 0.000 1.295 202 Y HN 0.820 8.883 8.280 -0.361 0.000 0.487 203 Q N -1.606 118.229 119.800 0.059 0.000 2.309 203 Q HA 0.597 nan 4.340 nan 0.000 0.273 203 Q C -1.915 174.076 176.000 -0.015 0.000 1.040 203 Q CA -1.150 54.689 55.803 0.061 0.000 0.834 203 Q CB 4.633 33.403 28.738 0.053 0.000 1.345 203 Q HN -0.023 8.262 8.270 0.026 0.000 0.414 204 F N 4.119 124.157 119.950 0.147 0.000 2.457 204 F HA 0.697 nan 4.527 nan 0.000 0.330 204 F C -1.351 174.569 175.800 0.200 0.000 1.069 204 F CA -1.208 56.882 58.000 0.150 0.000 1.009 204 F CB 2.816 41.874 39.000 0.097 0.000 1.276 204 F HN -0.065 8.540 8.300 0.508 0.000 0.492 205 Y N -1.096 119.328 120.300 0.206 0.000 2.521 205 Y HA 0.264 nan 4.550 nan 0.000 0.332 205 Y C -3.117 172.818 175.900 0.058 0.000 1.121 205 Y CA -0.396 57.764 58.100 0.100 0.000 1.037 205 Y CB 3.744 42.248 38.460 0.074 0.000 1.330 205 Y HN -0.362 8.164 8.280 0.409 0.000 0.452 206 V N 5.766 125.346 119.914 -0.557 0.000 2.540 206 V HA 0.428 nan 4.120 nan 0.000 0.302 206 V C -1.748 173.940 176.094 -0.676 0.000 1.035 206 V CA -1.426 60.591 62.300 -0.472 0.000 0.873 206 V CB 1.293 32.840 31.823 -0.459 0.000 0.992 206 V HN 0.347 8.113 8.190 -0.706 0.000 0.428 207 N N 3.623 122.080 118.700 -0.405 0.000 2.336 207 N HA 0.280 nan 4.740 nan 0.000 0.290 207 N C -0.300 175.188 175.510 -0.036 0.000 1.058 207 N CA -0.676 52.244 53.050 -0.216 0.000 0.865 207 N CB 3.342 41.721 38.487 -0.180 0.000 1.581 207 N HN 0.005 8.228 8.380 -0.261 0.000 0.480 208 D N 1.305 121.740 120.400 0.058 0.000 3.070 208 D HA -0.327 nan 4.640 nan 0.000 0.220 208 D C -0.050 176.271 176.300 0.035 0.000 1.176 208 D CA 0.960 54.994 54.000 0.058 0.000 0.924 208 D CB -0.794 40.032 40.800 0.043 0.000 1.124 208 D HN 0.620 9.074 8.370 0.139 0.000 0.411 209 G N -6.287 102.516 108.800 0.006 0.000 2.175 209 G HA2 -0.399 nan 3.960 nan 0.000 0.182 209 G HA3 -0.399 nan 3.960 nan 0.000 0.182 209 G C -1.551 173.337 174.900 -0.020 0.000 1.003 209 G CA -0.305 44.791 45.100 -0.006 0.000 0.666 209 G HN -0.249 7.964 8.290 -0.018 0.065 0.506 210 K N -0.673 119.710 120.400 -0.027 0.000 2.397 210 K HA 0.809 nan 4.320 nan 0.000 0.253 210 K C -1.829 174.764 176.600 -0.012 0.000 0.932 210 K CA -1.613 54.667 56.287 -0.012 0.000 0.795 210 K CB 3.226 35.735 32.500 0.015 0.000 1.159 210 K HN -0.385 7.843 8.250 -0.036 0.000 0.424 211 L N 2.923 124.151 121.223 0.009 0.000 2.456 211 L HA 0.440 nan 4.340 nan 0.000 0.257 211 L C -1.640 175.304 176.870 0.122 0.000 1.162 211 L CA -0.599 54.278 54.840 0.060 0.000 0.808 211 L CB 1.420 43.531 42.059 0.086 0.000 1.136 211 L HN 0.320 8.551 8.230 0.001 0.000 0.466 212 S N -0.941 114.876 115.700 0.196 0.000 2.625 212 S HA 0.672 nan 4.470 nan 0.000 0.271 212 S C -2.401 172.290 174.600 0.151 0.000 1.161 212 S CA -0.474 57.841 58.200 0.191 0.000 0.820 212 S CB 3.520 66.859 63.200 0.233 0.000 1.137 212 S HN -0.392 8.063 8.310 0.240 0.000 0.470 213 L N -0.458 120.823 121.223 0.096 0.000 2.505 213 L HA 0.515 nan 4.340 nan 0.000 0.259 213 L C -3.041 173.823 176.870 -0.010 0.000 0.952 213 L CA -0.026 54.790 54.840 -0.040 0.000 0.840 213 L CB 4.207 46.214 42.059 -0.087 0.000 1.358 213 L HN 0.253 8.563 8.230 0.134 0.000 0.409 214 Q N 2.707 122.459 119.800 -0.080 0.000 2.377 214 Q HA 0.834 nan 4.340 nan 0.000 0.271 214 Q C -2.407 173.538 176.000 -0.091 0.000 1.077 214 Q CA -1.861 53.869 55.803 -0.122 0.000 0.820 214 Q CB 4.546 33.229 28.738 -0.091 0.000 1.347 214 Q HN 0.522 8.726 8.270 -0.110 0.000 0.444 215 L N 3.374 124.489 121.223 -0.181 0.000 2.362 215 L HA 0.627 nan 4.340 nan 0.000 0.275 215 L C -2.515 174.297 176.870 -0.098 0.000 0.998 215 L CA -1.229 53.509 54.840 -0.169 0.000 0.820 215 L CB 3.906 45.735 42.059 -0.382 0.000 1.270 215 L HN 0.466 8.522 8.230 -0.290 0.000 0.415 216 Y N 6.622 126.864 120.300 -0.096 0.000 2.335 216 Y HA 0.306 nan 4.550 nan 0.000 0.339 216 Y C -2.589 173.278 175.900 -0.054 0.000 0.987 216 Y CA -1.532 56.517 58.100 -0.085 0.000 1.140 216 Y CB 1.944 40.372 38.460 -0.053 0.000 1.173 216 Y HN 0.022 8.390 8.280 0.147 0.000 0.486 217 Q N 7.906 127.363 119.800 -0.572 0.000 2.341 217 Q HA 0.483 nan 4.340 nan 0.000 0.268 217 Q C -0.156 175.606 176.000 -0.397 0.000 1.013 217 Q CA -2.175 53.443 55.803 -0.308 0.000 0.798 217 Q CB 2.822 31.486 28.738 -0.124 0.000 1.253 217 Q HN 0.901 8.619 8.270 -0.743 0.107 0.457 218 R N 4.848 125.245 120.500 -0.172 0.000 2.276 218 R HA -0.103 nan 4.340 nan 0.000 0.203 218 R C -0.119 176.250 176.300 0.116 0.000 1.017 218 R CA 1.379 57.467 56.100 -0.019 0.000 1.010 218 R CB 0.571 30.948 30.300 0.128 0.000 0.900 218 R HN -0.011 8.239 8.270 -0.033 0.000 0.469 219 S N -2.394 113.387 115.700 0.135 0.000 2.537 219 S HA 0.036 nan 4.470 nan 0.000 0.270 219 S C -2.471 172.247 174.600 0.197 0.000 1.142 219 S CA -0.985 57.355 58.200 0.234 0.000 0.870 219 S CB 1.270 64.630 63.200 0.267 0.000 1.112 219 S HN -0.495 7.821 8.310 0.079 0.042 0.466 220 A N 2.736 125.620 122.820 0.107 0.000 2.594 220 A HA 0.224 nan 4.320 nan 0.000 0.296 220 A C -3.007 174.285 177.584 -0.487 0.000 1.061 220 A CA -0.172 51.851 52.037 -0.023 0.000 0.689 220 A CB 2.909 22.028 19.000 0.198 0.000 1.280 220 A HN -0.573 7.678 8.150 0.168 0.000 0.406 221 D N 1.711 121.998 120.400 -0.189 0.000 2.473 221 D HA 0.368 nan 4.640 nan 0.000 0.226 221 D C 1.143 177.506 176.300 0.106 0.000 1.089 221 D CA -2.266 51.687 54.000 -0.079 0.000 0.883 221 D CB 0.113 41.036 40.800 0.204 0.000 1.029 221 D HN 0.300 8.690 8.370 0.033 0.000 0.517 222 I N 4.914 125.527 120.570 0.072 0.000 2.300 222 I HA -0.501 nan 4.170 nan 0.000 0.252 222 I C 1.276 177.614 176.117 0.368 0.000 1.119 222 I CA 2.915 64.309 61.300 0.156 0.000 1.384 222 I CB -1.050 36.966 38.000 0.026 0.000 1.062 222 I HN 0.847 8.916 8.210 -0.033 0.121 0.426 223 F N -0.201 119.893 119.950 0.240 0.000 2.437 223 F HA -0.061 nan 4.527 nan 0.000 0.288 223 F C 0.088 176.009 175.800 0.202 0.000 1.085 223 F CA 2.911 61.052 58.000 0.235 0.000 1.430 223 F CB 1.650 40.754 39.000 0.174 0.000 1.120 223 F HN -0.564 8.203 8.300 0.483 -0.177 0.556 224 L N -4.163 117.156 121.223 0.160 0.000 2.316 224 L HA -0.008 nan 4.340 nan 0.000 0.207 224 L C 2.013 178.939 176.870 0.094 0.000 1.070 224 L CA 1.514 56.359 54.840 0.009 0.000 0.820 224 L CB 0.426 42.547 42.059 0.104 0.000 0.992 224 L HN -0.658 8.024 8.230 0.330 -0.254 0.466 225 G N -1.080 107.821 108.800 0.168 0.000 2.471 225 G HA2 -0.108 nan 3.960 nan 0.000 0.211 225 G HA3 -0.108 nan 3.960 nan 0.000 0.211 225 G C 0.875 175.942 174.900 0.279 0.000 1.194 225 G CA 1.748 46.967 45.100 0.199 0.000 0.816 225 G HN -0.060 8.352 8.290 0.203 0.000 0.545 226 V N 2.096 122.189 119.914 0.300 0.000 2.568 226 V HA -0.208 nan 4.120 nan 0.000 0.253 226 V C -0.260 175.990 176.094 0.262 0.000 1.072 226 V CA 5.106 67.627 62.300 0.368 0.000 1.084 226 V CB -2.144 29.921 31.823 0.404 0.000 0.676 226 V HN -0.430 7.924 8.190 0.274 0.000 0.469 227 P HA -0.147 nan 4.420 nan 0.000 0.219 227 P C 1.398 178.693 177.300 -0.009 0.000 1.150 227 P CA 3.034 66.050 63.100 -0.139 0.000 0.814 227 P CB -0.213 31.331 31.700 -0.259 0.000 0.787 228 F N -2.211 117.728 119.950 -0.018 0.000 2.118 228 F HA -0.277 nan 4.527 nan 0.000 0.293 228 F C 1.392 177.224 175.800 0.053 0.000 1.102 228 F CA 4.369 62.375 58.000 0.009 0.000 1.247 228 F CB 0.245 39.260 39.000 0.025 0.000 1.017 228 F HN -0.586 7.919 8.300 0.366 0.014 0.475 229 N N 0.372 119.291 118.700 0.364 0.000 2.149 229 N HA -0.423 nan 4.740 nan 0.000 0.188 229 N C 2.166 177.830 175.510 0.257 0.000 1.019 229 N CA 3.333 56.593 53.050 0.349 0.000 0.857 229 N CB -0.001 38.791 38.487 0.509 0.000 0.997 229 N HN -0.047 8.571 8.380 0.397 0.000 0.426 230 I N -0.807 119.895 120.570 0.221 0.000 2.163 230 I HA -0.481 nan 4.170 nan 0.000 0.243 230 I C 1.217 177.147 176.117 -0.310 0.000 1.085 230 I CA 4.168 65.473 61.300 0.009 0.000 1.347 230 I CB -0.224 37.741 38.000 -0.060 0.000 1.044 230 I HN 0.222 8.586 8.210 0.264 0.005 0.408 231 A N -1.450 121.245 122.820 -0.208 0.000 2.014 231 A HA -0.215 nan 4.320 nan 0.000 0.218 231 A C 2.219 179.754 177.584 -0.082 0.000 1.163 231 A CA 2.757 54.687 52.037 -0.178 0.000 0.652 231 A CB -1.097 17.958 19.000 0.092 0.000 0.808 231 A HN -0.449 7.637 8.150 -0.107 0.000 0.449 232 S N 1.476 117.124 115.700 -0.087 0.000 2.351 232 S HA -0.359 nan 4.470 nan 0.000 0.220 232 S C 1.903 176.250 174.600 -0.421 0.000 1.035 232 S CA 4.915 62.995 58.200 -0.200 0.000 1.031 232 S CB 0.085 63.175 63.200 -0.184 0.000 0.928 232 S HN -0.185 8.101 8.310 -0.013 0.017 0.433 233 Y N -0.432 119.623 120.300 -0.409 0.000 2.457 233 Y HA -0.196 nan 4.550 nan 0.000 0.292 233 Y C 1.632 177.102 175.900 -0.717 0.000 1.125 233 Y CA 2.873 60.644 58.100 -0.549 0.000 1.254 233 Y CB -0.237 37.872 38.460 -0.585 0.000 1.012 233 Y HN -0.630 7.592 8.280 -0.096 0.000 0.555 234 A N -0.036 122.328 122.820 -0.759 0.000 2.072 234 A HA -0.132 nan 4.320 nan 0.000 0.216 234 A C 1.658 179.203 177.584 -0.064 0.000 1.156 234 A CA 2.323 54.055 52.037 -0.508 0.000 0.701 234 A CB -0.872 17.707 19.000 -0.702 0.000 0.816 234 A HN -0.052 7.592 8.150 -0.843 0.000 0.458 235 L N 0.083 121.330 121.223 0.040 0.000 1.961 235 L HA -0.390 nan 4.340 nan 0.000 0.210 235 L C 1.710 178.599 176.870 0.032 0.000 1.072 235 L CA 2.985 57.913 54.840 0.147 0.000 0.749 235 L CB -0.132 41.944 42.059 0.029 0.000 0.889 235 L HN 0.088 8.072 8.230 -0.066 0.206 0.432 236 L N -1.668 119.493 121.223 -0.103 0.000 1.991 236 L HA -0.618 nan 4.340 nan 0.000 0.221 236 L C 1.839 178.705 176.870 -0.007 0.000 1.079 236 L CA 3.661 58.437 54.840 -0.108 0.000 0.778 236 L CB -0.353 41.539 42.059 -0.277 0.000 0.893 236 L HN 0.247 8.364 8.230 -0.189 0.000 0.437 237 T N -0.705 113.852 114.554 0.006 0.000 2.737 237 T HA -0.401 nan 4.350 nan 0.000 0.269 237 T C 2.105 176.867 174.700 0.104 0.000 1.040 237 T CA 4.943 67.095 62.100 0.087 0.000 1.142 237 T CB -0.563 68.357 68.868 0.087 0.000 0.861 237 T HN 0.057 8.252 8.240 -0.076 0.000 0.456 238 H N 1.693 120.780 119.070 0.028 0.000 2.276 238 H HA -0.161 nan 4.556 nan 0.000 0.301 238 H C 1.835 177.145 175.328 -0.030 0.000 1.073 238 H CA 3.945 60.012 56.048 0.031 0.000 1.311 238 H CB -0.235 29.571 29.762 0.074 0.000 1.379 238 H HN -0.340 7.975 8.280 0.273 0.129 0.494 239 L N -1.073 120.168 121.223 0.030 0.000 1.956 239 L HA -0.499 nan 4.340 nan 0.000 0.216 239 L C 2.112 178.909 176.870 -0.122 0.000 1.073 239 L CA 3.593 58.353 54.840 -0.133 0.000 0.762 239 L CB -0.461 41.475 42.059 -0.204 0.000 0.889 239 L HN -0.074 8.188 8.230 0.054 0.000 0.433 240 V N -2.757 117.109 119.914 -0.080 0.000 2.428 240 V HA -0.517 nan 4.120 nan 0.000 0.255 240 V C 1.788 177.844 176.094 -0.063 0.000 1.080 240 V CA 3.821 66.072 62.300 -0.081 0.000 1.083 240 V CB -1.340 30.512 31.823 0.049 0.000 0.665 240 V HN -0.091 8.077 8.190 -0.036 0.000 0.461 241 A N -1.542 121.270 122.820 -0.014 0.000 1.874 241 A HA -0.208 nan 4.320 nan 0.000 0.214 241 A C 1.779 179.359 177.584 -0.007 0.000 1.189 241 A CA 3.207 55.234 52.037 -0.017 0.000 0.615 241 A CB -0.783 18.204 19.000 -0.022 0.000 0.830 241 A HN -0.226 7.802 8.150 0.009 0.127 0.443 242 H N 0.436 119.437 119.070 -0.114 0.000 2.352 242 H HA -0.277 nan 4.556 nan 0.000 0.299 242 H C 2.825 178.047 175.328 -0.176 0.000 1.097 242 H CA 3.507 59.467 56.048 -0.146 0.000 1.311 242 H CB 0.055 29.714 29.762 -0.170 0.000 1.377 242 H HN -0.278 8.034 8.280 0.054 0.000 0.504 243 E N -0.342 119.805 120.200 -0.088 0.000 2.031 243 E HA -0.225 nan 4.350 nan 0.000 0.193 243 E C 1.457 177.999 176.600 -0.097 0.000 0.994 243 E CA 2.723 59.040 56.400 -0.139 0.000 0.800 243 E CB 0.226 29.801 29.700 -0.208 0.000 0.752 243 E HN -0.329 7.905 8.360 -0.078 0.080 0.447 244 C N -3.115 116.123 119.300 -0.104 0.000 2.485 244 C HA -0.043 nan 4.460 nan 0.000 0.283 244 C C 1.004 175.957 174.990 -0.061 0.000 1.478 244 C CA 0.179 59.141 59.018 -0.093 0.000 1.741 244 C CB -0.826 26.844 27.740 -0.117 0.000 1.675 244 C HN -0.323 7.839 8.230 -0.114 0.000 0.573 245 G N -0.037 108.733 108.800 -0.049 0.000 2.272 245 G HA2 -0.400 nan 3.960 nan 0.000 0.280 245 G HA3 -0.400 nan 3.960 nan 0.000 0.280 245 G C -0.965 173.921 174.900 -0.022 0.000 1.067 245 G CA 0.532 45.616 45.100 -0.027 0.000 0.902 245 G HN -0.118 7.931 8.290 -0.064 0.202 0.500 246 L N -2.070 119.138 121.223 -0.026 0.000 2.322 246 L HA 0.504 nan 4.340 nan 0.000 0.269 246 L C -0.118 176.743 176.870 -0.015 0.000 1.012 246 L CA -1.404 53.420 54.840 -0.027 0.000 0.815 246 L CB 2.853 44.888 42.059 -0.040 0.000 1.295 246 L HN -0.384 7.830 8.230 -0.027 0.000 0.438 247 E N 1.149 121.342 120.200 -0.012 0.000 2.385 247 E HA 0.110 nan 4.350 nan 0.000 0.254 247 E C -1.566 175.015 176.600 -0.031 0.000 1.228 247 E CA -0.428 55.965 56.400 -0.012 0.000 0.956 247 E CB 2.706 32.408 29.700 0.003 0.000 1.116 247 E HN 0.097 8.449 8.360 -0.013 0.000 0.507 248 V N -0.877 119.006 119.914 -0.052 0.000 2.630 248 V HA 0.655 nan 4.120 nan 0.000 0.305 248 V C -1.398 174.691 176.094 -0.008 0.000 1.046 248 V CA -1.730 60.519 62.300 -0.085 0.000 0.934 248 V CB 2.404 34.088 31.823 -0.231 0.000 1.003 248 V HN 0.157 8.326 8.190 -0.035 0.000 0.451 249 G N 4.318 113.135 108.800 0.029 0.000 3.054 249 G HA2 0.561 nan 3.960 nan 0.000 0.201 249 G HA3 0.561 nan 3.960 nan 0.000 0.201 249 G C -2.220 172.745 174.900 0.108 0.000 1.694 249 G CA -0.016 45.127 45.100 0.072 0.000 0.742 249 G HN -0.289 8.017 8.290 0.026 0.000 0.790 250 E N 0.056 120.337 120.200 0.135 0.000 2.277 250 E HA 0.794 nan 4.350 nan 0.000 0.266 250 E C -1.997 174.730 176.600 0.211 0.000 0.901 250 E CA -1.937 54.562 56.400 0.165 0.000 0.782 250 E CB 4.148 33.917 29.700 0.116 0.000 1.228 250 E HN -0.413 8.030 8.360 0.138 0.000 0.424 251 F N 3.434 123.461 119.950 0.129 0.000 2.427 251 F HA 0.688 nan 4.527 nan 0.000 0.346 251 F C -2.275 173.635 175.800 0.183 0.000 1.120 251 F CA -1.549 56.518 58.000 0.112 0.000 1.033 251 F CB 2.172 41.220 39.000 0.079 0.000 1.126 251 F HN 0.054 8.581 8.300 0.379 0.000 0.462 252 I N 7.697 127.881 120.570 -0.643 0.000 2.474 252 I HA 0.550 nan 4.170 nan 0.000 0.294 252 I C -2.432 173.264 176.117 -0.701 0.000 1.005 252 I CA -0.978 60.040 61.300 -0.470 0.000 1.113 252 I CB 3.264 41.126 38.000 -0.231 0.000 1.289 252 I HN 1.033 8.800 8.210 -0.571 0.101 0.436 253 H N 8.114 126.849 119.070 -0.558 0.000 2.800 253 H HA 0.501 nan 4.556 nan 0.000 0.322 253 H C -1.483 173.530 175.328 -0.525 0.000 0.979 253 H CA -2.304 53.410 56.048 -0.557 0.000 1.277 253 H CB 3.199 32.769 29.762 -0.321 0.000 1.484 253 H HN 0.899 9.076 8.280 -0.171 0.000 0.512 254 T N 8.979 123.325 114.554 -0.346 0.000 2.797 254 T HA 0.572 nan 4.350 nan 0.000 0.279 254 T C -1.579 172.777 174.700 -0.573 0.000 0.991 254 T CA -0.206 61.723 62.100 -0.285 0.000 0.979 254 T CB 1.512 70.330 68.868 -0.083 0.000 0.943 254 T HN 0.961 8.912 8.240 -0.306 0.106 0.444 255 F N 4.604 124.445 119.950 -0.182 0.000 2.522 255 F HA 0.725 nan 4.527 nan 0.000 0.324 255 F C -0.760 174.793 175.800 -0.413 0.000 1.077 255 F CA -1.627 56.216 58.000 -0.262 0.000 0.944 255 F CB 3.051 41.983 39.000 -0.114 0.000 1.175 255 F HN 0.509 8.852 8.300 0.072 0.000 0.468 256 G N 0.393 109.058 108.800 -0.225 0.000 2.756 256 G HA2 0.033 nan 3.960 nan 0.000 0.203 256 G HA3 0.033 nan 3.960 nan 0.000 0.203 256 G C -1.090 173.852 174.900 0.071 0.000 2.015 256 G CA -0.698 44.247 45.100 -0.259 0.000 0.835 256 G HN 0.801 8.997 8.290 -0.156 0.000 0.648 257 D N 2.867 123.508 120.400 0.402 0.000 2.358 257 D HA -0.069 nan 4.640 nan 0.000 0.258 257 D C -1.862 174.586 176.300 0.247 0.000 1.223 257 D CA 0.546 54.770 54.000 0.374 0.000 0.886 257 D CB 0.924 41.892 40.800 0.280 0.000 1.120 257 D HN -0.594 8.009 8.370 0.389 0.000 0.482 258 A N 4.741 127.618 122.820 0.095 0.000 2.317 258 A HA 0.698 nan 4.320 nan 0.000 0.327 258 A C -2.140 175.452 177.584 0.014 0.000 1.178 258 A CA -1.250 50.750 52.037 -0.062 0.000 0.817 258 A CB 2.309 21.010 19.000 -0.499 0.000 1.189 258 A HN 0.469 8.647 8.150 0.047 0.000 0.489 259 H N -1.070 117.915 119.070 -0.142 0.000 3.037 259 H HA 0.868 nan 4.556 nan 0.000 0.355 259 H C -2.590 172.655 175.328 -0.140 0.000 1.263 259 H CA -1.946 53.994 56.048 -0.180 0.000 1.129 259 H CB 3.273 32.877 29.762 -0.262 0.000 1.861 259 H HN 0.893 8.973 8.280 -0.173 0.096 0.546 260 L N 0.242 121.483 121.223 0.031 0.000 2.349 260 L HA 0.394 nan 4.340 nan 0.000 0.278 260 L C -1.913 174.934 176.870 -0.039 0.000 0.996 260 L CA -2.061 52.803 54.840 0.038 0.000 0.825 260 L CB 2.160 44.194 42.059 -0.041 0.000 1.243 260 L HN 0.351 8.578 8.230 -0.005 0.000 0.412 261 Y N 4.066 124.348 120.300 -0.029 0.000 2.240 261 Y HA 0.059 nan 4.550 nan 0.000 0.341 261 Y C 1.226 177.038 175.900 -0.147 0.000 1.326 261 Y CA 1.169 59.201 58.100 -0.113 0.000 1.569 261 Y CB 0.549 38.859 38.460 -0.250 0.000 1.426 261 Y HN 0.179 8.602 8.280 0.239 0.000 0.587 262 V N -6.381 113.570 119.914 0.061 0.000 3.650 262 V HA 0.026 nan 4.120 nan 0.000 0.271 262 V C 0.088 176.201 176.094 0.032 0.000 1.281 262 V CA 1.068 63.381 62.300 0.021 0.000 1.120 262 V CB -0.990 30.911 31.823 0.130 0.000 0.856 262 V HN -0.178 8.089 8.190 0.129 0.000 0.443 263 N N -0.376 118.346 118.700 0.037 0.000 2.597 263 N HA -0.035 nan 4.740 nan 0.000 0.269 263 N C -0.908 174.735 175.510 0.221 0.000 1.204 263 N CA -0.118 52.989 53.050 0.096 0.000 0.947 263 N CB -1.938 36.619 38.487 0.118 0.000 1.258 263 N HN 0.202 8.576 8.380 -0.010 0.000 0.508 264 H N -3.176 115.866 119.070 -0.047 0.000 3.650 264 H HA 0.083 nan 4.556 nan 0.000 0.260 264 H C 0.149 175.320 175.328 -0.262 0.000 1.194 264 H CA -0.591 55.356 56.048 -0.168 0.000 1.135 264 H CB 1.912 31.610 29.762 -0.107 0.000 1.612 264 H HN -0.766 7.454 8.280 0.079 0.108 0.703 265 L N 0.305 121.487 121.223 -0.068 0.000 1.989 265 L HA -0.444 nan 4.340 nan 0.000 0.211 265 L C 1.053 177.835 176.870 -0.147 0.000 1.071 265 L CA 4.164 58.922 54.840 -0.137 0.000 0.749 265 L CB -0.427 41.545 42.059 -0.146 0.000 0.890 265 L HN -0.943 7.268 8.230 -0.032 0.000 0.431 266 D N -3.121 117.213 120.400 -0.111 0.000 2.228 266 D HA -0.385 nan 4.640 nan 0.000 0.203 266 D C 2.567 178.782 176.300 -0.141 0.000 0.988 266 D CA 3.666 57.607 54.000 -0.098 0.000 0.864 266 D CB -0.589 40.175 40.800 -0.060 0.000 0.928 266 D HN 0.388 8.709 8.370 -0.081 0.000 0.469 267 Q N -0.972 118.679 119.800 -0.250 0.000 2.123 267 Q HA -0.130 nan 4.340 nan 0.000 0.196 267 Q C 2.341 178.133 176.000 -0.347 0.000 0.958 267 Q CA 2.662 58.255 55.803 -0.351 0.000 0.841 267 Q CB 0.032 28.388 28.738 -0.637 0.000 0.915 267 Q HN -0.743 7.217 8.270 -0.265 0.151 0.455 268 I N 1.332 121.650 120.570 -0.419 0.000 2.226 268 I HA -0.490 nan 4.170 nan 0.000 0.245 268 I C 1.017 177.074 176.117 -0.100 0.000 1.100 268 I CA 2.014 63.197 61.300 -0.195 0.000 1.374 268 I CB -0.197 37.720 38.000 -0.138 0.000 1.057 268 I HN -0.142 7.798 8.210 -0.450 0.000 0.413 269 K N -1.742 118.589 120.400 -0.115 0.000 2.034 269 K HA -0.461 nan 4.320 nan 0.000 0.214 269 K C 2.523 179.092 176.600 -0.052 0.000 1.051 269 K CA 3.842 60.084 56.287 -0.075 0.000 0.931 269 K CB -0.742 31.715 32.500 -0.072 0.000 0.715 269 K HN 0.208 8.369 8.250 -0.151 -0.002 0.446 270 E N -1.183 118.985 120.200 -0.054 0.000 2.051 270 E HA -0.294 nan 4.350 nan 0.000 0.192 270 E C 2.088 178.674 176.600 -0.024 0.000 0.991 270 E CA 2.765 59.148 56.400 -0.029 0.000 0.799 270 E CB -0.436 29.252 29.700 -0.020 0.000 0.748 270 E HN -0.704 7.518 8.360 -0.079 0.091 0.449 271 Q N 0.049 119.845 119.800 -0.007 0.000 2.135 271 Q HA -0.248 nan 4.340 nan 0.000 0.204 271 Q C 2.746 178.728 176.000 -0.031 0.000 0.981 271 Q CA 2.948 58.752 55.803 0.002 0.000 0.856 271 Q CB -0.129 28.683 28.738 0.124 0.000 0.902 271 Q HN -0.403 7.783 8.270 -0.009 0.079 0.425 272 L N -3.115 118.099 121.223 -0.015 0.000 2.633 272 L HA -0.240 nan 4.340 nan 0.000 0.235 272 L C 0.145 176.996 176.870 -0.033 0.000 1.163 272 L CA 1.498 56.325 54.840 -0.022 0.000 0.859 272 L CB -0.512 41.529 42.059 -0.030 0.000 0.973 272 L HN -0.068 8.041 8.230 -0.015 0.112 0.451 273 S N -4.359 111.314 115.700 -0.044 0.000 2.540 273 S HA 0.083 nan 4.470 nan 0.000 0.222 273 S C 0.225 174.799 174.600 -0.044 0.000 1.008 273 S CA -0.239 57.943 58.200 -0.031 0.000 0.939 273 S CB 1.650 64.841 63.200 -0.015 0.000 0.865 273 S HN -0.222 7.987 8.310 -0.053 0.070 0.499 274 R N 3.345 123.766 120.500 -0.131 0.000 2.491 274 R HA -0.029 nan 4.340 nan 0.000 0.283 274 R C -0.326 175.876 176.300 -0.162 0.000 1.072 274 R CA 0.486 56.408 56.100 -0.296 0.000 1.048 274 R CB 0.343 30.191 30.300 -0.752 0.000 0.983 274 R HN -0.617 7.403 8.270 -0.136 0.168 0.450 275 T N 8.420 122.964 114.554 -0.017 0.000 2.762 275 T HA 0.431 nan 4.350 nan 0.000 0.303 275 T C -1.633 173.141 174.700 0.123 0.000 0.977 275 T CA -1.713 60.430 62.100 0.071 0.000 0.961 275 T CB -0.410 68.530 68.868 0.120 0.000 0.944 275 T HN -0.025 8.272 8.240 0.096 0.000 0.481 276 P HA -0.203 nan 4.420 nan 0.000 0.268 276 P C -1.021 176.378 177.300 0.165 0.000 1.189 276 P CA 0.309 63.480 63.100 0.117 0.000 0.771 276 P CB 0.527 32.284 31.700 0.095 0.000 0.822 277 R N 0.297 120.903 120.500 0.177 0.000 3.006 277 R HA 0.454 nan 4.340 nan 0.000 0.235 277 R C -1.988 174.373 176.300 0.102 0.000 1.362 277 R CA -2.590 53.590 56.100 0.133 0.000 1.067 277 R CB 0.392 30.766 30.300 0.124 0.000 1.396 277 R HN -0.125 8.255 8.270 0.183 0.000 0.504 278 P HA -0.033 nan 4.420 nan 0.000 0.271 278 P C -1.811 175.541 177.300 0.086 0.000 1.218 278 P CA -0.013 63.130 63.100 0.073 0.000 0.780 278 P CB 0.367 32.099 31.700 0.054 0.000 0.901 279 A N 1.619 124.492 122.820 0.090 0.000 2.286 279 A HA 0.407 nan 4.320 nan 0.000 0.286 279 A C -1.939 175.700 177.584 0.090 0.000 1.097 279 A CA -2.653 49.444 52.037 0.100 0.000 0.821 279 A CB 0.004 19.058 19.000 0.090 0.000 1.076 279 A HN 0.168 8.367 8.150 0.082 0.000 0.490 280 P HA 0.135 nan 4.420 nan 0.000 0.274 280 P C -1.112 176.204 177.300 0.028 0.000 1.246 280 P CA -0.469 62.655 63.100 0.039 0.000 0.795 280 P CB 0.740 32.425 31.700 -0.026 0.000 1.006 281 T N -0.525 114.021 114.554 -0.014 0.000 2.945 281 T HA 0.338 nan 4.350 nan 0.000 0.286 281 T C -1.650 172.992 174.700 -0.097 0.000 1.025 281 T CA -1.033 61.066 62.100 -0.002 0.000 1.039 281 T CB 1.968 70.844 68.868 0.013 0.000 1.068 281 T HN -0.151 8.072 8.240 -0.029 0.000 0.497 282 L N 1.561 122.721 121.223 -0.105 0.000 2.349 282 L HA 0.494 nan 4.340 nan 0.000 0.278 282 L C -1.642 175.174 176.870 -0.091 0.000 0.996 282 L CA -1.122 53.578 54.840 -0.233 0.000 0.825 282 L CB 1.737 43.521 42.059 -0.459 0.000 1.243 282 L HN 0.233 8.460 8.230 -0.005 0.000 0.412 283 Q N 7.202 126.958 119.800 -0.073 0.000 2.271 283 Q HA 0.271 nan 4.340 nan 0.000 0.258 283 Q C -2.203 173.764 176.000 -0.055 0.000 0.936 283 Q CA -1.357 54.425 55.803 -0.033 0.000 0.909 283 Q CB 1.759 30.484 28.738 -0.021 0.000 1.253 283 Q HN -0.143 8.070 8.270 -0.094 0.000 0.440 284 L N 3.617 124.789 121.223 -0.085 0.000 2.331 284 L HA 0.364 nan 4.340 nan 0.000 0.275 284 L C 0.141 176.943 176.870 -0.112 0.000 1.022 284 L CA -1.833 52.925 54.840 -0.137 0.000 0.812 284 L CB 2.385 44.237 42.059 -0.344 0.000 1.257 284 L HN 0.111 8.294 8.230 -0.077 0.000 0.435 285 N N 3.591 122.265 118.700 -0.043 0.000 2.293 285 N HA -0.086 nan 4.740 nan 0.000 0.253 285 N C -1.272 174.318 175.510 0.133 0.000 1.248 285 N CA 0.160 53.205 53.050 -0.008 0.000 0.845 285 N CB 0.970 39.381 38.487 -0.127 0.000 1.073 285 N HN 0.273 8.557 8.380 -0.009 0.090 0.464 286 P HA 0.091 nan 4.420 nan 0.000 0.249 286 P C -1.244 176.199 177.300 0.238 0.000 1.229 286 P CA 1.039 64.269 63.100 0.217 0.000 0.788 286 P CB 0.283 32.065 31.700 0.136 0.000 1.072 287 D N -3.427 117.097 120.400 0.206 0.000 2.461 287 D HA 0.113 nan 4.640 nan 0.000 0.266 287 D C -0.628 175.858 176.300 0.310 0.000 1.085 287 D CA 0.782 54.908 54.000 0.210 0.000 0.887 287 D CB 1.516 42.370 40.800 0.091 0.000 1.309 287 D HN 0.161 8.933 8.370 0.147 -0.314 0.498 288 K N 0.243 120.776 120.400 0.222 0.000 2.350 288 K HA -0.035 nan 4.320 nan 0.000 0.279 288 K C -0.561 176.341 176.600 0.502 0.000 1.027 288 K CA 0.383 56.814 56.287 0.241 0.000 0.969 288 K CB 0.629 33.068 32.500 -0.102 0.000 0.954 288 K HN -0.753 7.738 8.250 0.133 -0.162 0.474 289 H N 0.665 119.873 119.070 0.230 0.000 3.457 289 H HA 0.098 nan 4.556 nan 0.000 0.255 289 H C -1.059 174.345 175.328 0.126 0.000 1.082 289 H CA 0.360 56.496 56.048 0.147 0.000 1.189 289 H CB 1.610 31.357 29.762 -0.025 0.000 1.511 289 H HN 0.288 8.795 8.280 0.378 0.000 0.527 290 D N -0.764 119.796 120.400 0.267 0.000 2.264 290 D HA 0.046 nan 4.640 nan 0.000 0.250 290 D C 1.169 177.539 176.300 0.117 0.000 1.113 290 D CA -0.771 53.292 54.000 0.105 0.000 0.871 290 D CB 0.785 41.660 40.800 0.123 0.000 1.167 290 D HN -0.311 8.246 8.370 0.312 0.000 0.447 291 I N -0.239 120.182 120.570 -0.249 0.000 3.251 291 I HA -0.049 nan 4.170 nan 0.000 0.277 291 I C 1.401 177.501 176.117 -0.028 0.000 1.268 291 I CA 1.680 62.690 61.300 -0.483 0.000 1.449 291 I CB -0.071 37.500 38.000 -0.714 0.000 1.083 291 I HN -0.304 7.846 8.210 -0.407 -0.184 0.464 292 F N 0.770 120.789 119.950 0.115 0.000 2.325 292 F HA -0.233 nan 4.527 nan 0.000 0.299 292 F C 0.468 176.383 175.800 0.190 0.000 1.090 292 F CA 1.606 59.702 58.000 0.160 0.000 1.392 292 F CB -0.685 38.366 39.000 0.084 0.000 1.053 292 F HN -0.137 8.374 8.300 -0.051 -0.241 0.521 293 D N -2.892 117.742 120.400 0.389 0.000 2.328 293 D HA -0.073 nan 4.640 nan 0.000 0.226 293 D C -0.360 176.180 176.300 0.401 0.000 1.066 293 D CA 0.558 54.723 54.000 0.275 0.000 0.861 293 D CB -0.264 40.657 40.800 0.200 0.000 0.912 293 D HN -0.670 7.916 8.370 0.395 0.020 0.521 294 F N 0.174 120.254 119.950 0.216 0.000 2.444 294 F HA -0.100 nan 4.527 nan 0.000 0.331 294 F C -0.932 175.006 175.800 0.230 0.000 1.167 294 F CA 1.682 59.786 58.000 0.173 0.000 1.262 294 F CB 0.953 40.025 39.000 0.120 0.000 1.196 294 F HN -0.569 7.978 8.300 0.713 0.182 0.583 295 D N -0.470 120.062 120.400 0.220 0.000 2.602 295 D HA 0.246 nan 4.640 nan 0.000 0.236 295 D C 1.022 177.372 176.300 0.083 0.000 1.209 295 D CA -1.316 52.798 54.000 0.189 0.000 0.831 295 D CB 3.244 44.141 40.800 0.161 0.000 1.478 295 D HN 0.083 8.681 8.370 0.026 -0.213 0.438 296 M N 0.699 120.343 119.600 0.072 0.000 2.152 296 M HA -0.441 nan 4.480 nan 0.000 0.251 296 M C 1.411 177.699 176.300 -0.020 0.000 1.080 296 M CA 3.655 58.956 55.300 0.002 0.000 1.079 296 M CB -1.040 31.565 32.600 0.009 0.000 1.317 296 M HN 0.739 9.102 8.290 0.121 0.000 0.404 297 K N -4.678 115.709 120.400 -0.021 0.000 2.444 297 K HA -0.084 nan 4.320 nan 0.000 0.193 297 K C 0.306 176.862 176.600 -0.073 0.000 1.024 297 K CA 1.244 57.507 56.287 -0.039 0.000 1.077 297 K CB -1.220 31.262 32.500 -0.029 0.000 0.833 297 K HN -0.077 8.118 8.250 -0.010 0.049 0.517 298 D N -0.019 120.310 120.400 -0.117 0.000 2.349 298 D HA 0.028 nan 4.640 nan 0.000 0.224 298 D C -1.316 174.951 176.300 -0.054 0.000 1.029 298 D CA 1.819 55.692 54.000 -0.211 0.000 0.879 298 D CB 0.846 41.260 40.800 -0.645 0.000 0.906 298 D HN 0.016 8.145 8.370 -0.089 0.188 0.528 299 I N -0.830 119.730 120.570 -0.017 0.000 2.531 299 I HA 0.246 nan 4.170 nan 0.000 0.283 299 I C -2.677 173.427 176.117 -0.022 0.000 1.083 299 I CA -0.323 60.973 61.300 -0.006 0.000 1.071 299 I CB 2.301 40.296 38.000 -0.009 0.000 1.210 299 I HN -0.750 7.347 8.210 -0.034 0.093 0.450 300 K N 7.173 127.559 120.400 -0.024 0.000 2.565 300 K HA 0.469 nan 4.320 nan 0.000 0.249 300 K C -1.864 174.711 176.600 -0.040 0.000 0.958 300 K CA -1.069 55.213 56.287 -0.008 0.000 0.806 300 K CB 3.647 36.139 32.500 -0.013 0.000 1.194 300 K HN -0.324 7.903 8.250 -0.038 0.000 0.434 301 L N 5.135 126.329 121.223 -0.048 0.000 2.473 301 L HA 0.452 nan 4.340 nan 0.000 0.268 301 L C -0.845 175.955 176.870 -0.117 0.000 1.215 301 L CA 0.627 55.348 54.840 -0.199 0.000 0.823 301 L CB 0.883 42.698 42.059 -0.407 0.000 1.099 301 L HN 0.278 8.530 8.230 0.037 0.000 0.483 302 L N 1.840 122.995 121.223 -0.115 0.000 2.393 302 L HA 0.299 nan 4.340 nan 0.000 0.260 302 L C -0.951 175.909 176.870 -0.017 0.000 1.002 302 L CA -0.506 54.306 54.840 -0.047 0.000 0.818 302 L CB 2.863 44.900 42.059 -0.037 0.000 1.369 302 L HN -0.210 7.921 8.230 -0.165 0.000 0.412 303 N N -3.189 115.512 118.700 0.003 0.000 2.678 303 N HA -0.380 nan 4.740 nan 0.000 0.249 303 N C -1.626 173.920 175.510 0.062 0.000 1.119 303 N CA 1.152 54.212 53.050 0.016 0.000 0.718 303 N CB -1.671 36.826 38.487 0.016 0.000 1.060 303 N HN 0.390 8.767 8.380 -0.004 0.000 0.552 304 Y N -0.273 119.971 120.300 -0.094 0.000 2.584 304 Y HA -0.112 nan 4.550 nan 0.000 0.351 304 Y C -1.489 174.372 175.900 -0.065 0.000 1.030 304 Y CA -1.054 56.988 58.100 -0.098 0.000 1.332 304 Y CB -0.313 38.056 38.460 -0.152 0.000 1.148 304 Y HN -0.464 7.853 8.280 0.117 0.032 0.528 305 D N 8.723 128.982 120.400 -0.236 0.000 2.517 305 D HA 0.322 nan 4.640 nan 0.000 0.301 305 D C -2.540 173.567 176.300 -0.323 0.000 1.202 305 D CA -3.536 50.298 54.000 -0.276 0.000 0.910 305 D CB 1.109 41.830 40.800 -0.133 0.000 1.021 305 D HN -0.256 8.069 8.370 -0.074 0.000 0.499 306 P HA 0.285 nan 4.420 nan 0.000 0.278 306 P C -0.819 176.367 177.300 -0.189 0.000 1.258 306 P CA -1.061 61.808 63.100 -0.385 0.000 0.811 306 P CB 0.925 32.227 31.700 -0.664 0.000 1.063 307 Y N 1.369 121.586 120.300 -0.138 0.000 2.258 307 Y HA -0.070 nan 4.550 nan 0.000 0.345 307 Y C -0.729 175.128 175.900 -0.072 0.000 1.303 307 Y CA 0.038 58.095 58.100 -0.072 0.000 1.537 307 Y CB -1.006 37.441 38.460 -0.021 0.000 1.383 307 Y HN 0.337 8.773 8.280 0.260 0.000 0.606 308 P HA -0.120 nan 4.420 nan 0.000 0.271 308 P C -1.243 176.117 177.300 0.100 0.000 1.244 308 P CA -0.398 62.749 63.100 0.078 0.000 0.793 308 P CB 0.530 32.274 31.700 0.074 0.000 0.984 309 A N -0.323 122.539 122.820 0.071 0.000 2.240 309 A HA 0.450 nan 4.320 nan 0.000 0.292 309 A C -0.693 176.951 177.584 0.101 0.000 1.121 309 A CA -0.717 51.366 52.037 0.076 0.000 0.851 309 A CB 1.531 20.565 19.000 0.056 0.000 1.167 309 A HN 0.088 8.271 8.150 0.054 0.000 0.503 310 I N -2.244 118.404 120.570 0.130 0.000 2.647 310 I HA 0.134 nan 4.170 nan 0.000 0.295 310 I C -1.563 174.671 176.117 0.194 0.000 1.078 310 I CA -0.468 60.947 61.300 0.192 0.000 1.048 310 I CB 2.083 40.289 38.000 0.343 0.000 1.239 310 I HN 0.198 8.469 8.210 0.102 0.000 0.421 311 K N 5.851 126.345 120.400 0.155 0.000 2.143 311 K HA 0.118 nan 4.320 nan 0.000 0.272 311 K C -1.641 175.045 176.600 0.143 0.000 1.001 311 K CA -0.263 56.096 56.287 0.121 0.000 0.915 311 K CB 0.990 33.535 32.500 0.075 0.000 1.047 311 K HN 0.053 8.383 8.250 0.134 0.000 0.458 312 A N 4.892 127.786 122.820 0.124 0.000 2.500 312 A HA 0.168 nan 4.320 nan 0.000 0.291 312 A C -2.486 175.165 177.584 0.113 0.000 1.048 312 A CA -1.035 51.052 52.037 0.083 0.000 0.791 312 A CB 0.407 19.416 19.000 0.016 0.000 1.309 312 A HN 0.218 8.432 8.150 0.106 0.000 0.397 313 P HA -0.224 nan 4.420 nan 0.000 0.266 313 P C -0.948 176.490 177.300 0.229 0.000 1.162 313 P CA 0.189 63.385 63.100 0.159 0.000 0.758 313 P CB 0.264 32.062 31.700 0.163 0.000 0.774 314 V N 2.026 122.004 119.914 0.107 0.000 2.868 314 V HA 0.169 nan 4.120 nan 0.000 0.227 314 V C -0.624 175.431 176.094 -0.065 0.000 1.136 314 V CA 1.417 63.760 62.300 0.072 0.000 1.206 314 V CB 0.634 32.477 31.823 0.032 0.000 0.997 314 V HN 0.010 8.411 8.190 0.051 -0.181 0.505 315 A N -3.822 118.949 122.820 -0.081 0.000 1.795 315 A HA 0.277 nan 4.320 nan 0.000 0.182 315 A C -0.826 176.717 177.584 -0.068 0.000 2.073 315 A CA 0.335 52.291 52.037 -0.135 0.000 1.402 315 A CB 1.030 20.008 19.000 -0.038 0.000 0.977 315 A HN -0.235 7.899 8.150 -0.027 0.000 0.648 316 V N 0.000 119.929 119.914 0.024 0.000 2.409 316 V HA 0.000 nan 4.120 nan 0.000 0.244 316 V CA 0.000 62.349 62.300 0.081 0.000 1.235 316 V CB 0.000 31.834 31.823 0.018 0.000 1.184 316 V HN 0.000 8.201 8.190 0.019 0.000 0.556