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 1ll0_1_D DATA FIRST_RESID -1 DATA SEQUENCE MXTDQAFVTL TTNDAYAKGA LVLGSSLKQH RTSRRLAVLT TPQVSDTMRK DATA SEQUENCE ALEIVFDEVI TVDILDSGDS AHLTLMKRPE LGVTLTKLHC WSLTQYSKCV DATA SEQUENCE FMDADTLVLA NIDDLFEREE LSAAPDPGWP DCFNSGVFVY QPSVETYNQL DATA SEQUENCE LHVASEQGSF DGGDQGLLNT FFNSWATTDI RKHLPFIYNL SSISIYSYLP DATA SEQUENCE AFKAFGANAK VVHFLGQTKP WNYTYDTKTK SVRSEXXXXT XXHPQFLNVW DATA SEQUENCE WDIFTTSVVP LLQQFGLV 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 0.000 176.261 176.300 -0.064 0.000 1.140 -1 M CA 0.000 55.239 55.300 -0.102 0.000 0.988 -1 M CB 0.000 32.514 32.600 -0.142 0.000 1.302 2 D N 0.676 121.104 120.400 0.047 0.000 2.469 2 D HA 0.160 4.800 4.640 0.000 0.000 0.215 2 D C 0.177 176.595 176.300 0.196 0.000 1.154 2 D CA -0.164 53.886 54.000 0.083 0.000 0.832 2 D CB 0.343 41.137 40.800 -0.009 0.000 1.008 2 D HN 0.506 nan 8.370 nan 0.000 0.506 3 Q N 0.416 120.256 119.800 0.067 0.000 2.321 3 Q HA 0.729 5.069 4.340 0.000 0.000 0.270 3 Q C -1.134 174.722 176.000 -0.239 0.000 1.032 3 Q CA -0.844 54.856 55.803 -0.172 0.000 0.784 3 Q CB 2.822 31.177 28.738 -0.639 0.000 1.264 3 Q HN 0.224 nan 8.270 nan 0.000 0.448 4 A N 1.976 124.629 122.820 -0.279 0.000 2.593 4 A HA 0.804 5.124 4.320 0.000 0.000 0.290 4 A C -1.764 175.726 177.584 -0.156 0.000 1.126 4 A CA -0.616 51.249 52.037 -0.286 0.000 0.695 4 A CB 1.131 19.629 19.000 -0.836 0.000 1.290 4 A HN 0.571 nan 8.150 nan 0.000 0.414 5 F N 0.774 120.679 119.950 -0.074 0.000 2.404 5 F HA 0.524 5.051 4.527 0.000 0.000 0.354 5 F C 0.146 175.866 175.800 -0.134 0.000 1.122 5 F CA -0.196 57.755 58.000 -0.080 0.000 1.080 5 F CB 1.921 40.880 39.000 -0.068 0.000 1.131 5 F HN 0.271 nan 8.300 nan 0.000 0.471 6 V N 2.615 122.474 119.914 -0.092 0.000 2.513 6 V HA 0.679 4.799 4.120 0.000 0.000 0.299 6 V C -0.049 175.684 176.094 -0.601 0.000 1.035 6 V CA -0.524 61.673 62.300 -0.171 0.000 0.889 6 V CB 1.776 33.595 31.823 -0.007 0.000 0.988 6 V HN 0.790 nan 8.190 nan 0.000 0.440 7 T N 3.706 117.996 114.554 -0.440 0.000 2.883 7 T HA 0.731 5.081 4.350 0.000 0.000 0.296 7 T C -1.780 172.752 174.700 -0.281 0.000 1.117 7 T CA -0.435 61.313 62.100 -0.587 0.000 1.006 7 T CB 1.629 70.372 68.868 -0.209 0.000 1.191 7 T HN 0.554 nan 8.240 nan 0.000 0.508 8 L N 2.200 123.359 121.223 -0.106 0.000 2.362 8 L HA 0.844 5.184 4.340 0.000 0.000 0.271 8 L C -0.553 176.312 176.870 -0.008 0.000 1.002 8 L CA -0.053 54.809 54.840 0.038 0.000 0.818 8 L CB 2.252 44.449 42.059 0.230 0.000 1.298 8 L HN 0.674 nan 8.230 nan 0.000 0.420 9 T N 1.691 116.211 114.554 -0.057 0.000 3.009 9 T HA 0.289 4.639 4.350 0.000 0.000 0.346 9 T C 0.683 175.337 174.700 -0.077 0.000 1.092 9 T CA 0.207 62.268 62.100 -0.064 0.000 1.080 9 T CB 0.177 68.971 68.868 -0.123 0.000 1.037 9 T HN 0.843 nan 8.240 nan 0.000 0.487 10 T N 2.278 116.764 114.554 -0.113 0.000 3.118 10 T HA 0.149 4.499 4.350 0.000 0.000 0.260 10 T C 0.647 175.303 174.700 -0.074 0.000 1.139 10 T CA 0.283 62.316 62.100 -0.112 0.000 1.085 10 T CB -0.537 68.222 68.868 -0.181 0.000 0.934 10 T HN 0.809 nan 8.240 nan 0.000 0.518 11 N N -1.012 117.659 118.700 -0.048 0.000 3.465 11 N HA 0.141 4.881 4.740 0.000 0.000 0.244 11 N C -0.902 174.590 175.510 -0.031 0.000 1.454 11 N CA -0.562 52.476 53.050 -0.020 0.000 0.865 11 N CB 0.173 38.670 38.487 0.016 0.000 1.439 11 N HN -0.220 nan 8.380 nan 0.000 0.480 12 D N -0.354 120.021 120.400 -0.042 0.000 2.182 12 D HA -0.044 4.596 4.640 0.000 0.000 0.201 12 D C 1.741 177.942 176.300 -0.165 0.000 0.986 12 D CA 2.248 56.200 54.000 -0.080 0.000 0.847 12 D CB -0.275 40.496 40.800 -0.047 0.000 0.942 12 D HN 0.634 nan 8.370 nan 0.000 0.467 13 A N 0.042 122.761 122.820 -0.168 0.000 1.835 13 A HA -0.216 4.104 4.320 0.000 0.000 0.215 13 A C 1.885 178.857 177.584 -1.020 0.000 1.199 13 A CA 1.234 52.987 52.037 -0.474 0.000 0.615 13 A CB -1.280 17.610 19.000 -0.183 0.000 0.838 13 A HN 0.264 nan 8.150 nan 0.000 0.444 14 Y N 0.202 120.037 120.300 -0.776 0.000 2.333 14 Y HA -0.079 4.471 4.550 0.000 0.000 0.290 14 Y C 2.846 178.424 175.900 -0.537 0.000 1.144 14 Y CA 0.536 58.153 58.100 -0.805 0.000 1.228 14 Y CB -0.698 37.622 38.460 -0.233 0.000 0.985 14 Y HN 0.348 nan 8.280 nan 0.000 0.542 15 A N 0.372 123.049 122.820 -0.238 0.000 1.948 15 A HA -0.290 4.030 4.320 0.000 0.000 0.220 15 A C 2.239 179.719 177.584 -0.173 0.000 1.177 15 A CA 2.089 54.020 52.037 -0.175 0.000 0.636 15 A CB -0.516 18.395 19.000 -0.148 0.000 0.815 15 A HN 0.462 nan 8.150 nan 0.000 0.449 16 K N -1.093 119.143 120.400 -0.273 0.000 2.025 16 K HA -0.073 4.247 4.320 0.000 0.000 0.207 16 K C 2.223 178.808 176.600 -0.025 0.000 1.049 16 K CA 1.065 57.286 56.287 -0.109 0.000 0.933 16 K CB -0.539 31.867 32.500 -0.157 0.000 0.714 16 K HN 0.455 nan 8.250 nan 0.000 0.438 17 G N 1.412 110.144 108.800 -0.113 0.000 2.442 17 G HA2 -0.297 3.663 3.960 0.000 0.000 0.219 17 G HA3 -0.297 3.663 3.960 0.000 0.000 0.219 17 G C 1.650 176.660 174.900 0.184 0.000 1.141 17 G CA 1.085 46.361 45.100 0.294 0.000 0.763 17 G HN 0.360 nan 8.290 nan 0.000 0.554 18 A N 0.564 123.427 122.820 0.071 0.000 1.908 18 A HA 0.051 4.371 4.320 0.000 0.000 0.218 18 A C 2.447 180.163 177.584 0.222 0.000 1.181 18 A CA 1.365 53.470 52.037 0.112 0.000 0.627 18 A CB -0.402 18.565 19.000 -0.055 0.000 0.818 18 A HN 0.371 nan 8.150 nan 0.000 0.445 19 L N -0.550 120.741 121.223 0.114 0.000 2.046 19 L HA -0.159 4.181 4.340 0.000 0.000 0.208 19 L C 2.530 179.375 176.870 -0.041 0.000 1.077 19 L CA 1.158 56.044 54.840 0.076 0.000 0.747 19 L CB -0.536 41.525 42.059 0.003 0.000 0.896 19 L HN 0.271 nan 8.230 nan 0.000 0.432 20 V N -0.206 119.643 119.914 -0.109 0.000 2.358 20 V HA -0.291 3.829 4.120 0.000 0.000 0.246 20 V C 2.325 178.329 176.094 -0.151 0.000 1.047 20 V CA 1.410 63.538 62.300 -0.285 0.000 1.035 20 V CB -0.369 31.025 31.823 -0.716 0.000 0.658 20 V HN 0.345 nan 8.190 nan 0.000 0.452 21 L N 0.555 121.770 121.223 -0.012 0.000 1.944 21 L HA -0.183 4.157 4.340 0.000 0.000 0.218 21 L C 2.544 179.351 176.870 -0.106 0.000 1.075 21 L CA 2.435 57.279 54.840 0.007 0.000 0.767 21 L CB -1.135 40.981 42.059 0.095 0.000 0.890 21 L HN 0.427 nan 8.230 nan 0.000 0.434 22 G N -1.171 107.546 108.800 -0.138 0.000 2.529 22 G HA2 -0.337 3.623 3.960 0.000 0.000 0.219 22 G HA3 -0.337 3.623 3.960 0.000 0.000 0.219 22 G C 1.593 176.296 174.900 -0.329 0.000 1.177 22 G CA 1.113 45.956 45.100 -0.428 0.000 0.773 22 G HN 0.493 nan 8.290 nan 0.000 0.573 23 S N 0.843 116.399 115.700 -0.240 0.000 2.374 23 S HA -0.214 4.256 4.470 0.000 0.000 0.227 23 S C 2.808 177.300 174.600 -0.179 0.000 1.037 23 S CA 2.022 60.097 58.200 -0.207 0.000 1.024 23 S CB -0.432 62.652 63.200 -0.194 0.000 0.861 23 S HN 0.736 nan 8.310 nan 0.000 0.456 24 S N 1.833 117.447 115.700 -0.143 0.000 2.368 24 S HA 0.002 4.472 4.470 0.000 0.000 0.225 24 S C 1.845 176.432 174.600 -0.021 0.000 1.030 24 S CA 0.852 59.025 58.200 -0.045 0.000 0.999 24 S CB -0.750 62.454 63.200 0.006 0.000 0.844 24 S HN 0.415 nan 8.310 nan 0.000 0.459 25 L N 1.015 122.139 121.223 -0.165 0.000 2.012 25 L HA -0.127 4.213 4.340 0.000 0.000 0.210 25 L C 2.922 179.665 176.870 -0.211 0.000 1.073 25 L CA 1.704 56.380 54.840 -0.274 0.000 0.748 25 L CB -0.432 41.323 42.059 -0.506 0.000 0.891 25 L HN 0.357 nan 8.230 nan 0.000 0.431 26 K N -0.450 119.819 120.400 -0.218 0.000 2.001 26 K HA -0.255 4.065 4.320 0.000 0.000 0.208 26 K C 2.063 178.571 176.600 -0.152 0.000 1.048 26 K CA 1.479 57.658 56.287 -0.179 0.000 0.932 26 K CB -0.246 32.142 32.500 -0.185 0.000 0.715 26 K HN 0.267 nan 8.250 nan 0.000 0.437 27 Q N 0.470 120.160 119.800 -0.183 0.000 2.268 27 Q HA -0.215 4.125 4.340 0.000 0.000 0.210 27 Q C 0.738 176.523 176.000 -0.359 0.000 0.988 27 Q CA 1.473 57.119 55.803 -0.263 0.000 0.883 27 Q CB 0.043 28.594 28.738 -0.313 0.000 0.911 27 Q HN 0.450 nan 8.270 nan 0.000 0.430 28 H N 0.192 119.202 119.070 -0.100 0.000 2.524 28 H HA 0.217 4.773 4.556 0.000 0.000 0.299 28 H C -0.276 175.011 175.328 -0.068 0.000 1.074 28 H CA 0.025 56.027 56.048 -0.076 0.000 1.115 28 H CB 0.149 29.863 29.762 -0.079 0.000 1.522 28 H HN 0.248 nan 8.280 nan 0.000 0.543 29 R N 0.683 121.168 120.500 -0.025 0.000 3.127 29 R HA -0.148 4.193 4.340 0.000 0.000 0.247 29 R C 0.215 176.513 176.300 -0.005 0.000 0.896 29 R CA 0.702 56.787 56.100 -0.024 0.000 0.624 29 R CB -2.007 28.286 30.300 -0.011 0.000 1.154 29 R HN 0.196 nan 8.270 nan 0.000 0.474 30 T N -0.982 113.551 114.554 -0.035 0.000 2.904 30 T HA 0.281 4.631 4.350 0.000 0.000 0.290 30 T C 1.383 176.090 174.700 0.011 0.000 1.018 30 T CA 0.021 62.121 62.100 0.001 0.000 1.075 30 T CB 1.090 69.908 68.868 -0.083 0.000 0.986 30 T HN 0.427 nan 8.240 nan 0.000 0.523 31 S N 3.602 119.330 115.700 0.046 0.000 2.540 31 S HA 0.314 4.784 4.470 0.000 0.000 0.218 31 S C 0.769 175.361 174.600 -0.013 0.000 0.977 31 S CA -0.695 57.509 58.200 0.006 0.000 0.918 31 S CB 0.150 63.349 63.200 -0.003 0.000 0.806 31 S HN 0.558 nan 8.310 nan 0.000 0.496 32 R N 1.620 122.141 120.500 0.033 0.000 2.602 32 R HA 0.527 4.867 4.340 0.000 0.000 0.237 32 R C 0.256 176.590 176.300 0.057 0.000 1.219 32 R CA -0.625 55.469 56.100 -0.010 0.000 1.121 32 R CB 0.257 30.526 30.300 -0.051 0.000 1.408 32 R HN 0.293 nan 8.270 nan 0.000 0.559 33 R N 0.494 121.026 120.500 0.053 0.000 2.532 33 R HA 0.476 4.817 4.340 0.000 0.000 0.272 33 R C -0.243 176.098 176.300 0.068 0.000 1.032 33 R CA -0.712 55.426 56.100 0.063 0.000 1.089 33 R CB 0.524 30.906 30.300 0.137 0.000 1.098 33 R HN 0.341 nan 8.270 nan 0.000 0.526 34 L N 1.646 122.884 121.223 0.025 0.000 2.318 34 L HA 0.494 4.834 4.340 0.000 0.000 0.277 34 L C -0.202 176.816 176.870 0.247 0.000 1.008 34 L CA -0.688 54.155 54.840 0.005 0.000 0.846 34 L CB 1.661 43.488 42.059 -0.386 0.000 1.220 34 L HN 0.663 nan 8.230 nan 0.000 0.423 35 A N 3.357 126.344 122.820 0.278 0.000 2.337 35 A HA 0.853 5.173 4.320 0.000 0.000 0.331 35 A C -1.016 176.698 177.584 0.217 0.000 1.137 35 A CA -0.617 51.585 52.037 0.275 0.000 0.807 35 A CB 2.274 21.344 19.000 0.117 0.000 1.250 35 A HN 0.433 nan 8.150 nan 0.000 0.468 36 V N 2.969 122.850 119.914 -0.055 0.000 2.733 36 V HA 0.548 4.668 4.120 0.000 0.000 0.306 36 V C -1.349 174.631 176.094 -0.191 0.000 1.084 36 V CA -0.612 61.474 62.300 -0.356 0.000 0.905 36 V CB 1.543 32.674 31.823 -1.153 0.000 1.010 36 V HN 0.804 nan 8.190 nan 0.000 0.424 37 L N 6.554 127.714 121.223 -0.105 0.000 2.276 37 L HA 0.701 5.042 4.340 0.000 0.000 0.286 37 L C 0.479 177.303 176.870 -0.078 0.000 1.061 37 L CA -0.084 54.733 54.840 -0.039 0.000 0.807 37 L CB 1.746 43.842 42.059 0.062 0.000 1.177 37 L HN 0.882 nan 8.230 nan 0.000 0.429 38 T N -1.235 113.270 114.554 -0.081 0.000 2.924 38 T HA 0.707 5.058 4.350 0.000 0.000 0.291 38 T C -0.156 174.507 174.700 -0.061 0.000 1.045 38 T CA -0.702 61.347 62.100 -0.085 0.000 1.015 38 T CB 2.102 70.907 68.868 -0.104 0.000 1.103 38 T HN 0.602 nan 8.240 nan 0.000 0.496 39 T N -1.522 113.000 114.554 -0.054 0.000 2.942 39 T HA 0.580 4.930 4.350 0.000 0.000 0.289 39 T C -2.138 172.540 174.700 -0.037 0.000 1.044 39 T CA -2.143 59.932 62.100 -0.041 0.000 1.023 39 T CB 1.247 70.097 68.868 -0.029 0.000 1.123 39 T HN 0.297 nan 8.240 nan 0.000 0.512 40 P HA -0.105 nan 4.420 nan 0.000 0.219 40 P C 1.418 178.708 177.300 -0.018 0.000 1.144 40 P CA 0.818 63.906 63.100 -0.021 0.000 0.806 40 P CB 0.095 31.788 31.700 -0.013 0.000 0.771 41 Q N -0.538 119.251 119.800 -0.018 0.000 2.364 41 Q HA -0.024 4.316 4.340 0.000 0.000 0.207 41 Q C 0.175 176.163 176.000 -0.021 0.000 0.970 41 Q CA 0.593 56.387 55.803 -0.014 0.000 0.888 41 Q CB -0.714 28.017 28.738 -0.012 0.000 0.951 41 Q HN 0.060 nan 8.270 nan 0.000 0.469 42 V N 1.904 121.797 119.914 -0.034 0.000 2.488 42 V HA 0.147 4.267 4.120 0.000 0.000 0.277 42 V C 0.235 176.306 176.094 -0.040 0.000 1.046 42 V CA -0.229 62.044 62.300 -0.046 0.000 0.986 42 V CB 0.799 32.581 31.823 -0.068 0.000 0.989 42 V HN 0.345 nan 8.190 nan 0.000 0.475 43 S N 3.281 118.960 115.700 -0.035 0.000 2.552 43 S HA -0.004 4.466 4.470 0.000 0.000 0.289 43 S C 0.917 175.499 174.600 -0.030 0.000 1.304 43 S CA -0.350 57.836 58.200 -0.023 0.000 1.063 43 S CB 0.486 63.678 63.200 -0.014 0.000 0.848 43 S HN 0.740 nan 8.310 nan 0.000 0.499 44 D N 3.124 123.516 120.400 -0.013 0.000 2.149 44 D HA -0.140 4.500 4.640 0.000 0.000 0.194 44 D C 1.821 178.118 176.300 -0.005 0.000 1.001 44 D CA 2.120 56.117 54.000 -0.006 0.000 0.849 44 D CB -0.639 40.168 40.800 0.011 0.000 0.939 44 D HN 0.789 nan 8.370 nan 0.000 0.449 45 T N 1.149 115.708 114.554 0.009 0.000 2.614 45 T HA -0.213 4.137 4.350 0.000 0.000 0.263 45 T C 1.940 176.570 174.700 -0.116 0.000 1.055 45 T CA 1.433 63.550 62.100 0.028 0.000 1.162 45 T CB -0.343 68.567 68.868 0.069 0.000 0.863 45 T HN 0.040 nan 8.240 nan 0.000 0.414 46 M N 1.389 120.918 119.600 -0.118 0.000 2.144 46 M HA -0.071 4.409 4.480 0.000 0.000 0.260 46 M C 2.160 178.331 176.300 -0.215 0.000 1.067 46 M CA 1.527 56.718 55.300 -0.183 0.000 1.095 46 M CB -0.518 32.014 32.600 -0.114 0.000 1.365 46 M HN 0.052 nan 8.290 nan 0.000 0.406 47 R N -0.396 120.017 120.500 -0.146 0.000 2.120 47 R HA -0.137 4.203 4.340 0.000 0.000 0.234 47 R C 1.960 178.179 176.300 -0.135 0.000 1.123 47 R CA 1.477 57.501 56.100 -0.126 0.000 0.975 47 R CB -0.086 30.167 30.300 -0.078 0.000 0.866 47 R HN 0.422 nan 8.270 nan 0.000 0.446 48 K N -0.716 119.591 120.400 -0.156 0.000 2.228 48 K HA 0.015 4.335 4.320 0.000 0.000 0.202 48 K C 1.855 178.267 176.600 -0.314 0.000 1.051 48 K CA 0.835 57.055 56.287 -0.111 0.000 0.960 48 K CB 0.184 32.740 32.500 0.093 0.000 0.743 48 K HN 0.161 nan 8.250 nan 0.000 0.458 49 A N 1.297 123.720 122.820 -0.661 0.000 1.929 49 A HA -0.072 4.248 4.320 0.000 0.000 0.216 49 A C 2.034 179.461 177.584 -0.262 0.000 1.176 49 A CA 0.906 52.496 52.037 -0.746 0.000 0.628 49 A CB -0.452 18.079 19.000 -0.782 0.000 0.816 49 A HN 0.134 nan 8.150 nan 0.000 0.444 50 L N -0.696 120.414 121.223 -0.187 0.000 2.042 50 L HA -0.222 4.118 4.340 0.000 0.000 0.210 50 L C 2.494 179.393 176.870 0.048 0.000 1.076 50 L CA 1.688 56.495 54.840 -0.054 0.000 0.749 50 L CB -0.472 41.491 42.059 -0.160 0.000 0.893 50 L HN 0.458 nan 8.230 nan 0.000 0.432 51 E N -0.248 119.948 120.200 -0.005 0.000 2.331 51 E HA -0.216 4.134 4.350 0.000 0.000 0.199 51 E C 2.043 178.683 176.600 0.066 0.000 1.008 51 E CA 0.665 57.092 56.400 0.045 0.000 0.843 51 E CB 0.185 29.903 29.700 0.030 0.000 0.761 51 E HN 0.389 nan 8.360 nan 0.000 0.507 52 I N -0.191 120.408 120.570 0.050 0.000 2.235 52 I HA -0.165 4.005 4.170 0.000 0.000 0.241 52 I C 2.217 178.354 176.117 0.034 0.000 1.085 52 I CA 0.908 62.242 61.300 0.057 0.000 1.378 52 I CB -0.995 37.048 38.000 0.072 0.000 1.076 52 I HN 0.026 nan 8.210 nan 0.000 0.415 53 V N 0.187 120.127 119.914 0.044 0.000 2.346 53 V HA -0.098 4.023 4.120 0.000 0.000 0.244 53 V C 0.969 177.005 176.094 -0.096 0.000 1.037 53 V CA 0.901 63.186 62.300 -0.026 0.000 1.029 53 V CB -0.542 31.274 31.823 -0.012 0.000 0.663 53 V HN 0.006 nan 8.190 nan 0.000 0.454 54 F N 0.758 120.678 119.950 -0.050 0.000 2.371 54 F HA 0.292 4.819 4.527 0.000 0.000 0.329 54 F C 1.439 177.233 175.800 -0.010 0.000 1.107 54 F CA -0.623 57.357 58.000 -0.033 0.000 1.137 54 F CB 0.388 39.367 39.000 -0.035 0.000 1.214 54 F HN -0.031 nan 8.300 nan 0.000 0.536 55 D N 0.387 120.877 120.400 0.150 0.000 2.103 55 D HA -0.065 4.575 4.640 0.000 0.000 0.199 55 D C 0.182 176.568 176.300 0.143 0.000 0.978 55 D CA 1.352 55.421 54.000 0.115 0.000 0.829 55 D CB 0.173 41.033 40.800 0.100 0.000 0.981 55 D HN 0.540 nan 8.370 nan 0.000 0.464 56 E N -0.010 120.305 120.200 0.192 0.000 2.212 56 E HA 0.425 4.775 4.350 0.000 0.000 0.268 56 E C -1.031 175.638 176.600 0.115 0.000 0.902 56 E CA -0.467 56.024 56.400 0.151 0.000 0.779 56 E CB 3.189 33.002 29.700 0.190 0.000 1.172 56 E HN -0.275 nan 8.360 nan 0.000 0.409 57 V N 4.529 124.474 119.914 0.051 0.000 2.384 57 V HA 0.195 4.315 4.120 0.000 0.000 0.257 57 V C -0.468 175.613 176.094 -0.021 0.000 0.969 57 V CA -0.506 61.782 62.300 -0.020 0.000 0.910 57 V CB -0.036 31.764 31.823 -0.038 0.000 1.150 57 V HN 0.574 nan 8.190 nan 0.000 0.481 58 I N 2.215 122.782 120.570 -0.005 0.000 2.618 58 I HA 0.130 4.300 4.170 0.000 0.000 0.284 58 I C 1.042 177.136 176.117 -0.037 0.000 1.146 58 I CA 1.293 62.590 61.300 -0.005 0.000 1.425 58 I CB 0.668 38.683 38.000 0.025 0.000 1.383 58 I HN 0.356 nan 8.210 nan 0.000 0.562 59 T N 6.170 120.697 114.554 -0.044 0.000 2.767 59 T HA 0.555 4.906 4.350 0.000 0.000 0.284 59 T C -0.334 174.313 174.700 -0.087 0.000 0.973 59 T CA -0.468 61.596 62.100 -0.059 0.000 0.996 59 T CB 0.880 69.719 68.868 -0.049 0.000 0.927 59 T HN 0.242 nan 8.240 nan 0.000 0.456 60 V N 3.527 123.378 119.914 -0.105 0.000 2.487 60 V HA 0.504 4.624 4.120 0.000 0.000 0.298 60 V C -0.553 175.471 176.094 -0.116 0.000 1.028 60 V CA -0.841 61.349 62.300 -0.183 0.000 0.860 60 V CB 1.852 33.527 31.823 -0.246 0.000 0.991 60 V HN 0.841 nan 8.190 nan 0.000 0.427 61 D N 3.718 124.056 120.400 -0.104 0.000 2.378 61 D HA 0.316 4.956 4.640 0.000 0.000 0.265 61 D C 0.957 177.265 176.300 0.013 0.000 1.229 61 D CA -0.508 53.471 54.000 -0.033 0.000 0.914 61 D CB 1.022 41.805 40.800 -0.027 0.000 1.140 61 D HN 0.522 nan 8.370 nan 0.000 0.516 62 I N -0.040 120.570 120.570 0.066 0.000 2.756 62 I HA -0.089 4.081 4.170 0.000 0.000 0.262 62 I C 1.256 177.526 176.117 0.256 0.000 1.225 62 I CA 0.541 61.943 61.300 0.170 0.000 1.472 62 I CB -0.137 37.977 38.000 0.191 0.000 1.094 62 I HN 0.255 nan 8.210 nan 0.000 0.454 63 L N 0.828 122.153 121.223 0.169 0.000 2.217 63 L HA -0.020 4.320 4.340 0.000 0.000 0.211 63 L C 1.116 178.052 176.870 0.109 0.000 1.107 63 L CA 0.563 55.528 54.840 0.209 0.000 0.783 63 L CB -0.699 41.422 42.059 0.104 0.000 0.919 63 L HN 0.331 nan 8.230 nan 0.000 0.442 64 D N 0.292 120.689 120.400 -0.005 0.000 2.401 64 D HA -0.042 4.599 4.640 0.000 0.000 0.254 64 D C 1.036 177.093 176.300 -0.405 0.000 1.192 64 D CA 0.182 54.098 54.000 -0.140 0.000 0.885 64 D CB 1.461 42.217 40.800 -0.074 0.000 1.147 64 D HN -0.001 nan 8.370 nan 0.000 0.478 65 S N 2.666 118.001 115.700 -0.609 0.000 2.462 65 S HA -0.121 4.349 4.470 0.000 0.000 0.243 65 S C 1.831 176.237 174.600 -0.323 0.000 1.003 65 S CA 0.916 58.627 58.200 -0.815 0.000 0.970 65 S CB 0.051 63.023 63.200 -0.380 0.000 0.762 65 S HN 0.702 nan 8.310 nan 0.000 0.510 66 G N 0.948 109.642 108.800 -0.176 0.000 2.623 66 G HA2 -0.049 3.911 3.960 0.000 0.000 0.214 66 G HA3 -0.049 3.911 3.960 0.000 0.000 0.214 66 G C 0.251 175.156 174.900 0.008 0.000 1.138 66 G CA -0.177 44.889 45.100 -0.057 0.000 0.794 66 G HN 0.407 nan 8.290 nan 0.000 0.535 67 D N 0.886 121.299 120.400 0.023 0.000 2.389 67 D HA 0.071 4.711 4.640 0.000 0.000 0.247 67 D C 1.939 178.367 176.300 0.214 0.000 1.128 67 D CA 0.405 54.480 54.000 0.126 0.000 0.884 67 D CB 1.411 42.294 40.800 0.139 0.000 1.194 67 D HN 0.155 nan 8.370 nan 0.000 0.441 68 S N 3.474 119.336 115.700 0.270 0.000 2.372 68 S HA -0.273 4.197 4.470 0.000 0.000 0.227 68 S C 1.995 176.741 174.600 0.244 0.000 1.044 68 S CA 1.291 59.657 58.200 0.277 0.000 1.050 68 S CB -0.427 63.014 63.200 0.402 0.000 0.901 68 S HN 0.598 nan 8.310 nan 0.000 0.447 69 A N 1.690 124.696 122.820 0.310 0.000 1.969 69 A HA -0.063 4.257 4.320 0.000 0.000 0.218 69 A C 1.857 179.532 177.584 0.152 0.000 1.169 69 A CA 1.755 53.907 52.037 0.190 0.000 0.635 69 A CB -1.256 17.901 19.000 0.262 0.000 0.810 69 A HN 0.655 nan 8.150 nan 0.000 0.445 70 H N 0.190 119.323 119.070 0.104 0.000 2.315 70 H HA -0.258 4.298 4.556 0.000 0.000 0.284 70 H C 1.716 177.062 175.328 0.030 0.000 1.102 70 H CA 2.615 58.700 56.048 0.061 0.000 1.159 70 H CB -0.595 29.201 29.762 0.055 0.000 1.382 70 H HN 0.346 nan 8.280 nan 0.000 0.542 71 L N -0.812 120.451 121.223 0.067 0.000 2.151 71 L HA -0.291 4.049 4.340 0.000 0.000 0.215 71 L C 2.443 179.266 176.870 -0.078 0.000 1.084 71 L CA 2.023 56.852 54.840 -0.018 0.000 0.764 71 L CB -0.514 41.564 42.059 0.032 0.000 0.891 71 L HN 0.507 nan 8.230 nan 0.000 0.435 72 T N -0.612 113.903 114.554 -0.065 0.000 2.851 72 T HA -0.135 4.215 4.350 0.000 0.000 0.262 72 T C 1.753 176.395 174.700 -0.097 0.000 1.043 72 T CA 0.850 62.899 62.100 -0.085 0.000 1.140 72 T CB -0.232 68.585 68.868 -0.086 0.000 0.872 72 T HN 0.153 nan 8.240 nan 0.000 0.446 73 L N 1.170 122.331 121.223 -0.103 0.000 2.127 73 L HA -0.054 4.286 4.340 0.000 0.000 0.211 73 L C 2.102 178.888 176.870 -0.139 0.000 1.089 73 L CA 1.653 56.428 54.840 -0.108 0.000 0.757 73 L CB -0.776 41.219 42.059 -0.107 0.000 0.899 73 L HN 0.142 nan 8.230 nan 0.000 0.434 74 M N -0.510 118.974 119.600 -0.194 0.000 2.067 74 M HA -0.209 4.271 4.480 0.000 0.000 0.260 74 M C 2.333 178.573 176.300 -0.100 0.000 1.069 74 M CA 1.907 57.110 55.300 -0.162 0.000 1.117 74 M CB -1.122 31.377 32.600 -0.168 0.000 1.334 74 M HN 0.257 nan 8.290 nan 0.000 0.407 75 K N 0.893 121.237 120.400 -0.093 0.000 2.097 75 K HA -0.073 4.247 4.320 0.000 0.000 0.206 75 K C 0.278 176.837 176.600 -0.067 0.000 1.049 75 K CA 1.277 57.518 56.287 -0.076 0.000 0.933 75 K CB 0.171 32.622 32.500 -0.082 0.000 0.717 75 K HN 0.250 nan 8.250 nan 0.000 0.442 76 R N -0.244 120.214 120.500 -0.070 0.000 2.629 76 R HA 0.208 4.548 4.340 0.000 0.000 0.275 76 R C -2.379 173.888 176.300 -0.054 0.000 1.719 76 R CA -1.542 54.523 56.100 -0.059 0.000 1.472 76 R CB 1.379 31.643 30.300 -0.060 0.000 1.237 76 R HN 0.042 nan 8.270 nan 0.000 0.589 77 P HA -0.247 nan 4.420 nan 0.000 0.218 77 P C 1.128 178.410 177.300 -0.031 0.000 1.146 77 P CA 1.140 64.215 63.100 -0.041 0.000 0.813 77 P CB 0.330 32.009 31.700 -0.036 0.000 0.778 78 E N 0.130 120.312 120.200 -0.031 0.000 2.418 78 E HA -0.096 4.254 4.350 0.000 0.000 0.197 78 E C 0.985 177.567 176.600 -0.030 0.000 1.026 78 E CA 0.723 57.107 56.400 -0.027 0.000 0.862 78 E CB -0.918 28.766 29.700 -0.027 0.000 0.799 78 E HN 0.332 nan 8.360 nan 0.000 0.518 79 L N 1.429 122.632 121.223 -0.035 0.000 2.928 79 L HA 0.312 4.652 4.340 0.000 0.000 0.236 79 L C 1.702 178.562 176.870 -0.017 0.000 1.290 79 L CA -0.064 54.755 54.840 -0.035 0.000 1.099 79 L CB 0.099 42.129 42.059 -0.049 0.000 1.437 79 L HN 0.115 nan 8.230 nan 0.000 0.493 80 G N 0.285 109.080 108.800 -0.009 0.000 2.484 80 G HA2 -0.178 3.782 3.960 0.000 0.000 0.215 80 G HA3 -0.178 3.782 3.960 0.000 0.000 0.215 80 G C 1.417 176.331 174.900 0.022 0.000 1.219 80 G CA 0.742 45.848 45.100 0.009 0.000 0.791 80 G HN 0.189 nan 8.290 nan 0.000 0.550 81 V N 1.144 121.061 119.914 0.005 0.000 2.407 81 V HA -0.183 3.937 4.120 0.000 0.000 0.248 81 V C 3.143 179.250 176.094 0.022 0.000 1.055 81 V CA 2.297 64.600 62.300 0.005 0.000 1.049 81 V CB -1.020 30.790 31.823 -0.023 0.000 0.662 81 V HN 0.395 nan 8.190 nan 0.000 0.455 82 T N 0.721 115.277 114.554 0.004 0.000 2.674 82 T HA -0.137 4.213 4.350 0.000 0.000 0.265 82 T C 1.877 176.591 174.700 0.022 0.000 1.039 82 T CA 1.625 63.721 62.100 -0.005 0.000 1.150 82 T CB -0.331 68.513 68.868 -0.040 0.000 0.864 82 T HN 0.327 nan 8.240 nan 0.000 0.427 83 L N 0.693 121.936 121.223 0.033 0.000 2.201 83 L HA -0.089 4.251 4.340 0.000 0.000 0.212 83 L C 2.845 179.829 176.870 0.190 0.000 1.105 83 L CA 1.038 55.918 54.840 0.066 0.000 0.775 83 L CB -1.043 41.050 42.059 0.056 0.000 0.913 83 L HN 0.305 nan 8.230 nan 0.000 0.440 84 T N -0.553 114.118 114.554 0.194 0.000 2.821 84 T HA -0.200 4.150 4.350 0.000 0.000 0.267 84 T C 1.955 176.811 174.700 0.260 0.000 1.046 84 T CA 1.309 63.572 62.100 0.271 0.000 1.139 84 T CB -0.008 68.940 68.868 0.133 0.000 0.871 84 T HN 0.259 nan 8.240 nan 0.000 0.454 85 K N 0.884 121.376 120.400 0.155 0.000 2.097 85 K HA 0.075 4.395 4.320 0.000 0.000 0.205 85 K C 2.092 178.756 176.600 0.107 0.000 1.050 85 K CA 0.816 57.160 56.287 0.096 0.000 0.938 85 K CB -0.246 32.245 32.500 -0.014 0.000 0.718 85 K HN 0.276 nan 8.250 nan 0.000 0.442 86 L N 0.333 121.657 121.223 0.170 0.000 2.349 86 L HA -0.172 4.168 4.340 0.000 0.000 0.220 86 L C 1.684 178.804 176.870 0.418 0.000 1.130 86 L CA 1.053 56.081 54.840 0.314 0.000 0.791 86 L CB -0.561 41.607 42.059 0.183 0.000 0.918 86 L HN 0.332 nan 8.230 nan 0.000 0.444 87 H N -0.783 118.467 119.070 0.299 0.000 2.543 87 H HA -0.154 4.402 4.556 0.000 0.000 0.286 87 H C 2.390 177.802 175.328 0.139 0.000 1.037 87 H CA 1.331 57.440 56.048 0.102 0.000 1.250 87 H CB -0.126 29.671 29.762 0.058 0.000 1.373 87 H HN 0.619 nan 8.280 nan 0.000 0.580 88 C N -1.178 118.312 119.300 0.317 0.000 2.419 88 C HA -0.144 4.316 4.460 0.000 0.000 0.281 88 C C 2.365 177.602 174.990 0.412 0.000 1.336 88 C CA -0.154 59.053 59.018 0.315 0.000 1.770 88 C CB -1.141 26.701 27.740 0.169 0.000 1.929 88 C HN 0.665 nan 8.230 nan 0.000 0.509 89 W N 1.568 123.084 121.300 0.361 0.000 2.595 89 W HA 0.070 4.730 4.660 0.000 0.000 0.257 89 W C 2.136 178.734 176.519 0.131 0.000 1.267 89 W CA 1.085 58.657 57.345 0.378 0.000 1.300 89 W CB -0.387 29.286 29.460 0.355 0.000 1.120 89 W HN 0.405 nan 8.180 nan 0.000 0.618 90 S N 0.323 116.114 115.700 0.150 0.000 2.593 90 S HA 0.109 4.579 4.470 0.000 0.000 0.217 90 S C 0.975 175.622 174.600 0.077 0.000 0.966 90 S CA 0.074 58.271 58.200 -0.005 0.000 0.914 90 S CB -0.168 62.895 63.200 -0.228 0.000 0.776 90 S HN 0.032 nan 8.310 nan 0.000 0.523 91 L N 3.208 124.519 121.223 0.147 0.000 2.437 91 L HA 0.101 4.441 4.340 0.000 0.000 0.243 91 L C 1.622 178.572 176.870 0.133 0.000 1.346 91 L CA -0.172 54.771 54.840 0.172 0.000 1.233 91 L CB -0.813 41.430 42.059 0.307 0.000 1.436 91 L HN 0.287 nan 8.230 nan 0.000 0.416 92 T N -3.418 111.171 114.554 0.058 0.000 3.139 92 T HA -0.174 4.176 4.350 0.000 0.000 0.267 92 T C 1.606 176.269 174.700 -0.063 0.000 1.164 92 T CA 0.470 62.583 62.100 0.021 0.000 1.075 92 T CB -0.118 68.766 68.868 0.026 0.000 0.904 92 T HN 0.615 nan 8.240 nan 0.000 0.540 93 Q N 0.037 119.732 119.800 -0.176 0.000 2.515 93 Q HA 0.021 4.361 4.340 0.000 0.000 0.212 93 Q C -0.467 175.192 176.000 -0.568 0.000 0.970 93 Q CA 0.444 56.021 55.803 -0.377 0.000 0.941 93 Q CB -0.593 27.847 28.738 -0.497 0.000 0.998 93 Q HN 0.696 nan 8.270 nan 0.000 0.518 94 Y N 0.278 120.554 120.300 -0.040 0.000 2.468 94 Y HA 0.210 4.760 4.550 0.000 0.000 0.342 94 Y C 1.378 177.231 175.900 -0.079 0.000 1.021 94 Y CA -0.371 57.690 58.100 -0.065 0.000 1.079 94 Y CB 2.041 40.453 38.460 -0.079 0.000 1.226 94 Y HN 0.043 nan 8.280 nan 0.000 0.460 95 S N 0.657 116.406 115.700 0.082 0.000 2.456 95 S HA 0.135 4.605 4.470 0.000 0.000 0.224 95 S C 0.223 174.819 174.600 -0.007 0.000 1.035 95 S CA 0.233 58.447 58.200 0.023 0.000 0.940 95 S CB 0.316 63.525 63.200 0.014 0.000 0.799 95 S HN 0.632 nan 8.310 nan 0.000 0.508 96 K N -0.383 120.015 120.400 -0.005 0.000 2.557 96 K HA 0.554 4.874 4.320 0.000 0.000 0.257 96 K C -2.048 174.545 176.600 -0.012 0.000 0.933 96 K CA -0.733 55.525 56.287 -0.049 0.000 0.820 96 K CB 1.686 34.227 32.500 0.068 0.000 1.330 96 K HN 0.329 nan 8.250 nan 0.000 0.432 97 C N 1.670 120.831 119.300 -0.230 0.000 3.080 97 C HA 0.666 5.126 4.460 0.000 0.000 0.307 97 C C -0.758 174.130 174.990 -0.170 0.000 1.311 97 C CA -0.879 58.052 59.018 -0.144 0.000 1.533 97 C CB 1.565 29.178 27.740 -0.211 0.000 1.970 97 C HN 0.530 nan 8.230 nan 0.000 0.467 98 V N 1.603 121.261 119.914 -0.426 0.000 2.409 98 V HA 0.396 4.516 4.120 0.000 0.000 0.291 98 V C -0.648 175.202 176.094 -0.405 0.000 1.020 98 V CA -0.153 61.812 62.300 -0.557 0.000 0.848 98 V CB 1.148 32.367 31.823 -1.006 0.000 0.990 98 V HN 0.734 nan 8.190 nan 0.000 0.430 99 F N 6.193 125.723 119.950 -0.700 0.000 2.385 99 F HA 0.746 5.273 4.527 0.000 0.000 0.336 99 F C 0.049 175.494 175.800 -0.591 0.000 1.100 99 F CA -0.358 57.177 58.000 -0.775 0.000 1.116 99 F CB 1.233 39.319 39.000 -1.523 0.000 1.166 99 F HN 0.353 nan 8.300 nan 0.000 0.511 100 M N 5.210 124.300 119.600 -0.851 0.000 2.238 100 M HA 0.196 4.677 4.480 0.000 0.000 0.278 100 M C -1.341 174.729 176.300 -0.383 0.000 1.040 100 M CA -0.869 54.193 55.300 -0.396 0.000 0.969 100 M CB 1.746 34.234 32.600 -0.186 0.000 1.694 100 M HN 0.435 nan 8.290 nan 0.000 0.472 101 D N 1.659 122.020 120.400 -0.065 0.000 2.400 101 D HA 0.114 4.755 4.640 0.000 0.000 0.238 101 D C 0.966 177.348 176.300 0.138 0.000 1.157 101 D CA 0.267 54.339 54.000 0.120 0.000 0.889 101 D CB 1.214 42.159 40.800 0.242 0.000 1.199 101 D HN 0.787 nan 8.370 nan 0.000 0.436 102 A N 1.964 124.929 122.820 0.242 0.000 2.125 102 A HA -0.175 4.145 4.320 0.000 0.000 0.219 102 A C 0.876 178.723 177.584 0.438 0.000 1.156 102 A CA 1.135 53.352 52.037 0.301 0.000 0.671 102 A CB -0.220 18.979 19.000 0.332 0.000 0.794 102 A HN 0.543 nan 8.150 nan 0.000 0.459 103 D N 0.123 120.802 120.400 0.464 0.000 2.706 103 D HA 0.131 4.771 4.640 0.000 0.000 0.236 103 D C 0.430 176.985 176.300 0.425 0.000 1.231 103 D CA 0.457 54.711 54.000 0.423 0.000 0.828 103 D CB -0.882 40.089 40.800 0.285 0.000 1.015 103 D HN 0.339 nan 8.370 nan 0.000 0.484 104 T N -2.778 111.984 114.554 0.347 0.000 2.926 104 T HA 0.690 5.040 4.350 0.000 0.000 0.289 104 T C -0.420 174.437 174.700 0.261 0.000 1.054 104 T CA -1.083 61.148 62.100 0.219 0.000 1.015 104 T CB 2.216 71.105 68.868 0.036 0.000 1.167 104 T HN 0.141 nan 8.240 nan 0.000 0.526 105 L N 1.148 122.451 121.223 0.133 0.000 2.493 105 L HA 0.613 4.953 4.340 0.000 0.000 0.265 105 L C -1.516 175.351 176.870 -0.005 0.000 0.954 105 L CA -1.072 53.862 54.840 0.157 0.000 0.844 105 L CB 2.172 44.449 42.059 0.363 0.000 1.302 105 L HN 0.632 nan 8.230 nan 0.000 0.405 106 V N 5.651 125.551 119.914 -0.025 0.000 2.407 106 V HA 0.193 4.313 4.120 0.000 0.000 0.278 106 V C 0.501 176.501 176.094 -0.156 0.000 1.037 106 V CA -0.333 61.896 62.300 -0.118 0.000 0.900 106 V CB 1.567 33.304 31.823 -0.143 0.000 0.983 106 V HN 0.622 nan 8.190 nan 0.000 0.459 107 L N 4.432 125.495 121.223 -0.267 0.000 2.640 107 L HA 0.634 4.974 4.340 0.000 0.000 0.230 107 L C 0.688 177.169 176.870 -0.648 0.000 1.123 107 L CA 0.593 55.280 54.840 -0.255 0.000 0.900 107 L CB -0.195 41.816 42.059 -0.080 0.000 1.146 107 L HN 0.825 nan 8.230 nan 0.000 0.484 108 A N -1.053 121.237 122.820 -0.882 0.000 2.586 108 A HA 0.439 4.759 4.320 0.000 0.000 0.291 108 A C -0.864 176.467 177.584 -0.422 0.000 1.062 108 A CA -0.765 50.846 52.037 -0.710 0.000 0.666 108 A CB 0.364 19.199 19.000 -0.275 0.000 1.281 108 A HN 0.018 nan 8.150 nan 0.000 0.421 109 N N 0.108 118.725 118.700 -0.139 0.000 2.447 109 N HA 0.284 5.024 4.740 0.000 0.000 0.263 109 N C 0.515 176.045 175.510 0.032 0.000 1.226 109 N CA 0.784 53.834 53.050 -0.000 0.000 0.906 109 N CB 0.078 38.606 38.487 0.067 0.000 1.060 109 N HN 0.706 nan 8.380 nan 0.000 0.468 110 I N -0.985 119.650 120.570 0.109 0.000 3.947 110 I HA 0.352 4.522 4.170 0.000 0.000 0.327 110 I C 0.047 176.349 176.117 0.309 0.000 1.519 110 I CA -0.412 61.024 61.300 0.227 0.000 1.122 110 I CB 0.450 38.602 38.000 0.253 0.000 1.146 110 I HN 0.301 nan 8.210 nan 0.000 0.442 111 D N 3.000 123.594 120.400 0.323 0.000 2.271 111 D HA -0.202 4.438 4.640 0.000 0.000 0.207 111 D C 1.529 178.044 176.300 0.359 0.000 0.983 111 D CA 1.710 55.973 54.000 0.439 0.000 0.878 111 D CB -0.018 40.975 40.800 0.323 0.000 0.920 111 D HN 0.672 nan 8.370 nan 0.000 0.479 112 D N 0.248 120.784 120.400 0.226 0.000 2.378 112 D HA -0.125 4.515 4.640 0.000 0.000 0.227 112 D C 2.032 178.367 176.300 0.057 0.000 1.012 112 D CA 0.031 54.125 54.000 0.158 0.000 0.905 112 D CB -0.409 40.476 40.800 0.142 0.000 0.895 112 D HN 0.290 nan 8.370 nan 0.000 0.532 113 L N -0.667 120.530 121.223 -0.043 0.000 2.362 113 L HA -0.023 4.317 4.340 0.000 0.000 0.219 113 L C 1.642 178.308 176.870 -0.340 0.000 1.134 113 L CA 0.481 55.146 54.840 -0.292 0.000 0.807 113 L CB -0.397 41.404 42.059 -0.429 0.000 0.927 113 L HN -0.083 nan 8.230 nan 0.000 0.447 114 F N 0.065 119.962 119.950 -0.089 0.000 2.771 114 F HA -0.099 4.428 4.527 0.000 0.000 0.299 114 F C 2.064 177.831 175.800 -0.056 0.000 1.177 114 F CA 0.607 58.551 58.000 -0.094 0.000 1.450 114 F CB -0.202 38.747 39.000 -0.086 0.000 1.114 114 F HN 0.123 nan 8.300 nan 0.000 0.587 115 E N -0.340 119.899 120.200 0.066 0.000 2.442 115 E HA 0.011 4.361 4.350 0.000 0.000 0.195 115 E C 0.847 177.454 176.600 0.012 0.000 1.030 115 E CA 0.037 56.465 56.400 0.047 0.000 0.869 115 E CB 0.325 30.048 29.700 0.039 0.000 0.857 115 E HN 0.230 nan 8.360 nan 0.000 0.505 116 R N 1.083 121.564 120.500 -0.031 0.000 2.553 116 R HA 0.363 4.703 4.340 0.000 0.000 0.263 116 R C 0.144 176.442 176.300 -0.003 0.000 1.066 116 R CA -0.117 55.965 56.100 -0.029 0.000 1.135 116 R CB 0.630 30.885 30.300 -0.074 0.000 1.148 116 R HN 0.044 nan 8.270 nan 0.000 0.558 117 E N 0.368 120.581 120.200 0.023 0.000 2.299 117 E HA 0.156 4.506 4.350 0.000 0.000 0.260 117 E C -0.972 175.672 176.600 0.074 0.000 0.944 117 E CA -1.125 55.307 56.400 0.053 0.000 0.815 117 E CB 0.863 30.605 29.700 0.069 0.000 1.252 117 E HN 0.304 nan 8.360 nan 0.000 0.418 118 E N 1.736 122.009 120.200 0.121 0.000 3.601 118 E HA -0.190 4.161 4.350 0.000 0.000 0.255 118 E C -0.593 176.073 176.600 0.109 0.000 0.855 118 E CA 0.321 56.831 56.400 0.183 0.000 0.956 118 E CB -0.239 29.641 29.700 0.299 0.000 0.892 118 E HN 0.471 nan 8.360 nan 0.000 0.575 119 L N 3.287 124.472 121.223 -0.063 0.000 3.423 119 L HA -0.236 4.104 4.340 0.000 0.000 0.671 119 L C -1.080 175.679 176.870 -0.185 0.000 1.083 119 L CA 1.121 55.750 54.840 -0.353 0.000 1.201 119 L CB -1.704 39.899 42.059 -0.760 0.000 1.578 119 L HN 0.541 nan 8.230 nan 0.000 0.839 120 S N 1.546 117.154 115.700 -0.154 0.000 2.605 120 S HA 0.932 5.402 4.470 0.000 0.000 0.308 120 S C 0.179 174.693 174.600 -0.143 0.000 1.113 120 S CA 0.104 58.285 58.200 -0.032 0.000 1.049 120 S CB 2.038 65.228 63.200 -0.017 0.000 1.001 120 S HN 0.942 nan 8.310 nan 0.000 0.480 121 A N 2.042 124.781 122.820 -0.136 0.000 2.588 121 A HA 0.960 5.281 4.320 0.000 0.000 0.290 121 A C -0.899 176.689 177.584 0.008 0.000 1.136 121 A CA -0.651 51.278 52.037 -0.179 0.000 0.681 121 A CB 0.634 19.361 19.000 -0.454 0.000 1.282 121 A HN 0.981 nan 8.150 nan 0.000 0.421 122 A N 0.535 123.391 122.820 0.061 0.000 2.256 122 A HA 0.889 5.209 4.320 0.000 0.000 0.318 122 A C -2.597 175.093 177.584 0.176 0.000 1.103 122 A CA -1.798 50.374 52.037 0.224 0.000 0.860 122 A CB 0.247 19.413 19.000 0.277 0.000 1.182 122 A HN 0.582 nan 8.150 nan 0.000 0.501 123 P HA 0.205 nan 4.420 nan 0.000 0.276 123 P C -1.163 176.290 177.300 0.255 0.000 1.244 123 P CA -0.097 63.179 63.100 0.293 0.000 0.801 123 P CB 0.792 32.718 31.700 0.378 0.000 1.006 124 D N 1.656 122.168 120.400 0.186 0.000 2.225 124 D HA 0.229 4.870 4.640 0.000 0.000 0.248 124 D C -1.599 174.802 176.300 0.169 0.000 1.096 124 D CA -2.432 51.686 54.000 0.197 0.000 0.863 124 D CB 0.700 41.590 40.800 0.149 0.000 1.156 124 D HN 0.068 nan 8.370 nan 0.000 0.450 125 P HA -0.029 nan 4.420 nan 0.000 0.221 125 P C 1.045 178.398 177.300 0.089 0.000 1.145 125 P CA 0.852 64.005 63.100 0.089 0.000 0.795 125 P CB 0.281 32.072 31.700 0.152 0.000 0.775 126 G N -1.578 107.303 108.800 0.135 0.000 2.616 126 G HA2 -0.183 3.777 3.960 0.000 0.000 0.215 126 G HA3 -0.183 3.777 3.960 0.000 0.000 0.215 126 G C -0.197 174.840 174.900 0.229 0.000 1.284 126 G CA 0.067 45.266 45.100 0.165 0.000 0.823 126 G HN 0.258 nan 8.290 nan 0.000 0.569 127 W N 3.268 124.598 121.300 0.049 0.000 2.374 127 W HA 0.383 5.043 4.660 0.000 0.000 0.302 127 W C -1.887 174.680 176.519 0.079 0.000 0.942 127 W CA -2.289 55.086 57.345 0.049 0.000 1.666 127 W CB 1.284 30.767 29.460 0.038 0.000 1.593 127 W HN 0.192 nan 8.180 nan 0.000 0.412 128 P HA -0.201 nan 4.420 nan 0.000 0.229 128 P C 0.451 177.908 177.300 0.263 0.000 1.147 128 P CA 1.354 64.534 63.100 0.135 0.000 0.766 128 P CB 0.291 32.005 31.700 0.024 0.000 0.775 129 D N -1.328 119.244 120.400 0.287 0.000 2.368 129 D HA 0.104 4.744 4.640 0.000 0.000 0.218 129 D C 0.044 176.701 176.300 0.594 0.000 1.112 129 D CA 0.036 54.295 54.000 0.431 0.000 0.834 129 D CB -0.068 40.906 40.800 0.290 0.000 0.953 129 D HN 0.138 nan 8.370 nan 0.000 0.505 130 C N 0.678 120.261 119.300 0.472 0.000 2.561 130 C HA 0.591 5.051 4.460 0.000 0.000 0.319 130 C C -0.310 174.597 174.990 -0.137 0.000 1.198 130 C CA -1.134 57.986 59.018 0.170 0.000 1.665 130 C CB 0.479 28.303 27.740 0.141 0.000 2.258 130 C HN 0.235 nan 8.230 nan 0.000 0.493 131 F N 1.154 120.795 119.950 -0.515 0.000 2.397 131 F HA 0.456 4.983 4.527 0.000 0.000 0.331 131 F C 0.148 175.753 175.800 -0.326 0.000 1.090 131 F CA -0.997 56.500 58.000 -0.838 0.000 1.065 131 F CB 0.424 38.485 39.000 -1.564 0.000 1.184 131 F HN 0.579 nan 8.300 nan 0.000 0.499 132 N N 1.765 120.477 118.700 0.020 0.000 2.411 132 N HA 0.000 4.740 4.740 0.000 0.000 0.259 132 N C 0.517 176.137 175.510 0.183 0.000 1.103 132 N CA 0.129 53.234 53.050 0.091 0.000 0.954 132 N CB 0.954 39.545 38.487 0.174 0.000 1.085 132 N HN 0.886 nan 8.380 nan 0.000 0.485 133 S N 2.161 117.953 115.700 0.154 0.000 2.881 133 S HA 0.013 4.483 4.470 0.000 0.000 0.228 133 S C 1.493 176.271 174.600 0.296 0.000 0.965 133 S CA 0.038 58.410 58.200 0.288 0.000 0.998 133 S CB -0.152 63.130 63.200 0.137 0.000 0.795 133 S HN 0.639 nan 8.310 nan 0.000 0.518 134 G N 0.416 109.287 108.800 0.118 0.000 2.430 134 G HA2 0.260 4.221 3.960 0.000 0.000 0.216 134 G HA3 0.260 4.221 3.960 0.000 0.000 0.216 134 G C 0.162 174.979 174.900 -0.139 0.000 1.146 134 G CA 0.391 45.397 45.100 -0.157 0.000 0.793 134 G HN 0.531 nan 8.290 nan 0.000 0.537 135 V N 0.914 120.797 119.914 -0.051 0.000 2.610 135 V HA 0.568 4.688 4.120 0.000 0.000 0.298 135 V C -1.302 174.773 176.094 -0.032 0.000 1.067 135 V CA -0.860 61.371 62.300 -0.115 0.000 0.894 135 V CB 1.266 33.025 31.823 -0.106 0.000 1.015 135 V HN 0.349 nan 8.190 nan 0.000 0.432 136 F N 3.414 123.282 119.950 -0.138 0.000 2.645 136 F HA 0.936 5.463 4.527 0.000 0.000 0.310 136 F C -1.134 174.519 175.800 -0.245 0.000 1.102 136 F CA -1.405 56.449 58.000 -0.244 0.000 0.952 136 F CB 1.657 40.457 39.000 -0.334 0.000 1.326 136 F HN 0.121 nan 8.300 nan 0.000 0.456 137 V N 3.284 123.198 119.914 -0.000 0.000 2.398 137 V HA 0.573 4.693 4.120 0.000 0.000 0.286 137 V C -0.757 175.432 176.094 0.160 0.000 1.026 137 V CA -0.719 61.554 62.300 -0.045 0.000 0.868 137 V CB 0.765 32.478 31.823 -0.183 0.000 0.982 137 V HN 0.940 nan 8.190 nan 0.000 0.443 138 Y N 2.290 122.511 120.300 -0.131 0.000 2.677 138 Y HA 0.821 5.371 4.550 0.000 0.000 0.334 138 Y C -0.764 175.101 175.900 -0.058 0.000 1.154 138 Y CA -1.508 56.538 58.100 -0.089 0.000 1.070 138 Y CB 2.008 40.302 38.460 -0.276 0.000 1.294 138 Y HN 0.391 nan 8.280 nan 0.000 0.475 139 Q N 3.509 123.263 119.800 -0.077 0.000 2.368 139 Q HA 0.410 4.750 4.340 0.000 0.000 0.263 139 Q C -2.709 173.238 176.000 -0.087 0.000 1.009 139 Q CA -2.507 53.224 55.803 -0.120 0.000 0.818 139 Q CB 1.924 30.714 28.738 0.085 0.000 1.239 139 Q HN 0.361 nan 8.270 nan 0.000 0.464 140 P HA -0.050 nan 4.420 nan 0.000 0.265 140 P C -0.784 176.635 177.300 0.198 0.000 1.193 140 P CA 0.179 63.265 63.100 -0.023 0.000 0.765 140 P CB 1.007 32.666 31.700 -0.067 0.000 0.823 141 S N 2.280 118.203 115.700 0.373 0.000 2.605 141 S HA 0.094 4.564 4.470 0.000 0.000 0.279 141 S C 0.488 175.252 174.600 0.272 0.000 1.166 141 S CA -0.700 57.665 58.200 0.275 0.000 0.975 141 S CB 1.074 64.433 63.200 0.266 0.000 1.111 141 S HN 0.174 nan 8.310 nan 0.000 0.465 142 V N 4.992 125.023 119.914 0.195 0.000 2.469 142 V HA -0.108 4.012 4.120 0.000 0.000 0.251 142 V C 1.806 178.020 176.094 0.199 0.000 1.064 142 V CA 2.797 65.219 62.300 0.204 0.000 1.066 142 V CB -0.502 31.404 31.823 0.139 0.000 0.667 142 V HN 0.938 nan 8.190 nan 0.000 0.461 143 E N -0.322 119.960 120.200 0.136 0.000 2.015 143 E HA -0.157 4.193 4.350 0.000 0.000 0.191 143 E C 2.233 178.856 176.600 0.038 0.000 0.991 143 E CA 1.843 58.292 56.400 0.082 0.000 0.802 143 E CB -0.562 29.179 29.700 0.068 0.000 0.759 143 E HN 0.565 nan 8.360 nan 0.000 0.447 144 T N 0.579 115.155 114.554 0.037 0.000 2.721 144 T HA -0.249 4.101 4.350 0.000 0.000 0.268 144 T C 1.527 176.040 174.700 -0.312 0.000 1.038 144 T CA 1.573 63.587 62.100 -0.142 0.000 1.145 144 T CB -0.442 68.361 68.868 -0.110 0.000 0.858 144 T HN 0.241 nan 8.240 nan 0.000 0.459 145 Y N 2.722 122.904 120.300 -0.196 0.000 2.114 145 Y HA -0.133 4.417 4.550 0.000 0.000 0.284 145 Y C 2.286 178.085 175.900 -0.168 0.000 1.143 145 Y CA 1.236 59.232 58.100 -0.174 0.000 1.135 145 Y CB -0.615 37.854 38.460 0.014 0.000 0.980 145 Y HN 0.134 nan 8.280 nan 0.000 0.499 146 N N 0.173 118.774 118.700 -0.164 0.000 2.223 146 N HA -0.181 4.559 4.740 0.000 0.000 0.185 146 N C 1.712 177.114 175.510 -0.180 0.000 1.016 146 N CA 1.343 54.270 53.050 -0.206 0.000 0.863 146 N CB -0.265 38.208 38.487 -0.023 0.000 0.983 146 N HN 0.537 nan 8.380 nan 0.000 0.429 147 Q N 1.055 120.766 119.800 -0.149 0.000 2.002 147 Q HA -0.085 4.255 4.340 0.000 0.000 0.204 147 Q C 2.478 178.436 176.000 -0.071 0.000 0.988 147 Q CA 0.991 56.761 55.803 -0.056 0.000 0.843 147 Q CB -0.689 28.068 28.738 0.031 0.000 0.908 147 Q HN 0.419 nan 8.270 nan 0.000 0.420 148 L N 0.106 121.089 121.223 -0.400 0.000 2.012 148 L HA -0.234 4.106 4.340 0.000 0.000 0.210 148 L C 2.477 179.181 176.870 -0.277 0.000 1.073 148 L CA 0.612 55.175 54.840 -0.463 0.000 0.748 148 L CB -0.634 40.978 42.059 -0.745 0.000 0.891 148 L HN 0.184 nan 8.230 nan 0.000 0.431 149 L N -0.407 120.582 121.223 -0.391 0.000 1.997 149 L HA -0.322 4.018 4.340 0.000 0.000 0.216 149 L C 2.737 179.521 176.870 -0.143 0.000 1.074 149 L CA 1.977 56.619 54.840 -0.331 0.000 0.763 149 L CB -1.136 40.640 42.059 -0.472 0.000 0.890 149 L HN 0.360 nan 8.230 nan 0.000 0.434 150 H N -0.772 118.195 119.070 -0.172 0.000 2.290 150 H HA -0.128 4.428 4.556 0.000 0.000 0.298 150 H C 2.211 177.491 175.328 -0.079 0.000 1.087 150 H CA 2.310 58.296 56.048 -0.103 0.000 1.291 150 H CB -0.151 29.565 29.762 -0.077 0.000 1.369 150 H HN 0.175 nan 8.280 nan 0.000 0.492 151 V N 1.682 121.721 119.914 0.208 0.000 2.282 151 V HA -0.330 3.790 4.120 0.000 0.000 0.249 151 V C 3.141 179.249 176.094 0.024 0.000 1.057 151 V CA 1.940 64.324 62.300 0.140 0.000 1.032 151 V CB -1.455 30.452 31.823 0.140 0.000 0.645 151 V HN 0.616 nan 8.190 nan 0.000 0.447 152 A N -0.499 122.299 122.820 -0.037 0.000 1.865 152 A HA -0.289 4.031 4.320 0.000 0.000 0.217 152 A C 2.581 180.115 177.584 -0.082 0.000 1.191 152 A CA 2.564 54.558 52.037 -0.072 0.000 0.623 152 A CB -1.010 17.926 19.000 -0.107 0.000 0.826 152 A HN 0.504 nan 8.150 nan 0.000 0.444 153 S N -0.961 114.669 115.700 -0.117 0.000 2.370 153 S HA -0.221 4.250 4.470 0.000 0.000 0.226 153 S C 2.028 176.546 174.600 -0.137 0.000 1.033 153 S CA 1.960 60.073 58.200 -0.144 0.000 1.011 153 S CB -0.300 62.775 63.200 -0.208 0.000 0.852 153 S HN 0.616 nan 8.310 nan 0.000 0.457 154 E N 0.513 120.627 120.200 -0.143 0.000 2.028 154 E HA -0.089 4.261 4.350 0.000 0.000 0.191 154 E C 2.081 178.657 176.600 -0.041 0.000 0.988 154 E CA 1.587 57.932 56.400 -0.092 0.000 0.799 154 E CB 0.026 29.710 29.700 -0.027 0.000 0.755 154 E HN 0.820 nan 8.360 nan 0.000 0.447 155 Q N -1.614 118.174 119.800 -0.020 0.000 2.185 155 Q HA 0.328 4.668 4.340 0.000 0.000 0.234 155 Q C 0.882 176.875 176.000 -0.012 0.000 0.819 155 Q CA 0.064 55.862 55.803 -0.009 0.000 0.961 155 Q CB 1.286 30.029 28.738 0.009 0.000 1.140 155 Q HN 0.190 nan 8.270 nan 0.000 0.492 156 G N 2.148 110.930 108.800 -0.029 0.000 2.641 156 G HA2 -0.313 3.647 3.960 0.000 0.000 0.254 156 G HA3 -0.313 3.647 3.960 0.000 0.000 0.254 156 G C -0.519 174.354 174.900 -0.045 0.000 1.315 156 G CA -0.004 45.071 45.100 -0.042 0.000 0.907 156 G HN 0.345 nan 8.290 nan 0.000 0.572 157 S N -0.492 115.163 115.700 -0.075 0.000 2.462 157 S HA 0.577 5.047 4.470 0.000 0.000 0.294 157 S C 1.129 175.668 174.600 -0.102 0.000 1.144 157 S CA 0.416 58.527 58.200 -0.147 0.000 1.088 157 S CB 0.527 63.607 63.200 -0.202 0.000 1.009 157 S HN 1.607 nan 8.310 nan 0.000 0.484 158 F N 3.471 123.376 119.950 -0.075 0.000 2.771 158 F HA 0.254 4.781 4.527 0.000 0.000 0.299 158 F C 0.919 176.664 175.800 -0.091 0.000 1.177 158 F CA 0.413 58.360 58.000 -0.088 0.000 1.450 158 F CB -0.182 38.751 39.000 -0.112 0.000 1.114 158 F HN 0.571 nan 8.300 nan 0.000 0.587 159 D N -1.502 118.759 120.400 -0.232 0.000 2.594 159 D HA 0.173 4.813 4.640 0.000 0.000 0.256 159 D C 1.622 177.844 176.300 -0.130 0.000 1.393 159 D CA 0.219 54.139 54.000 -0.132 0.000 0.797 159 D CB -0.217 40.450 40.800 -0.222 0.000 1.110 159 D HN 0.323 nan 8.370 nan 0.000 0.495 160 G N -0.207 108.518 108.800 -0.124 0.000 2.196 160 G HA2 -0.191 3.769 3.960 0.000 0.000 0.268 160 G HA3 -0.191 3.769 3.960 0.000 0.000 0.268 160 G C 0.654 175.494 174.900 -0.099 0.000 0.975 160 G CA 0.516 45.563 45.100 -0.089 0.000 0.648 160 G HN 0.882 nan 8.290 nan 0.000 0.538 161 G N -0.790 107.921 108.800 -0.148 0.000 3.016 161 G HA2 0.580 4.540 3.960 0.000 0.000 0.270 161 G HA3 0.580 4.540 3.960 0.000 0.000 0.270 161 G C 0.676 175.484 174.900 -0.153 0.000 1.352 161 G CA 0.651 45.678 45.100 -0.121 0.000 1.060 161 G HN 0.307 nan 8.290 nan 0.000 0.538 162 D N -1.232 119.103 120.400 -0.107 0.000 2.194 162 D HA -0.173 4.467 4.640 0.000 0.000 0.204 162 D C 1.767 177.968 176.300 -0.165 0.000 0.964 162 D CA 0.789 54.725 54.000 -0.107 0.000 0.846 162 D CB -0.065 40.705 40.800 -0.049 0.000 0.962 162 D HN 0.512 nan 8.370 nan 0.000 0.490 163 Q N 0.916 120.605 119.800 -0.185 0.000 2.170 163 Q HA -0.078 4.262 4.340 0.000 0.000 0.203 163 Q C 2.195 177.916 176.000 -0.465 0.000 0.976 163 Q CA 1.699 57.339 55.803 -0.273 0.000 0.858 163 Q CB -0.260 28.355 28.738 -0.205 0.000 0.907 163 Q HN 0.405 nan 8.270 nan 0.000 0.433 164 G N 0.832 109.264 108.800 -0.613 0.000 2.394 164 G HA2 -0.219 3.741 3.960 0.000 0.000 0.215 164 G HA3 -0.219 3.741 3.960 0.000 0.000 0.215 164 G C 1.278 175.816 174.900 -0.604 0.000 1.165 164 G CA 0.634 45.035 45.100 -1.165 0.000 0.784 164 G HN 0.351 nan 8.290 nan 0.000 0.535 165 L N 0.676 121.699 121.223 -0.334 0.000 1.988 165 L HA 0.174 4.514 4.340 0.000 0.000 0.207 165 L C 2.667 179.507 176.870 -0.048 0.000 1.071 165 L CA 1.362 56.113 54.840 -0.148 0.000 0.744 165 L CB -0.676 41.307 42.059 -0.127 0.000 0.893 165 L HN 0.165 nan 8.230 nan 0.000 0.433 166 L N 0.034 121.219 121.223 -0.063 0.000 2.263 166 L HA -0.231 4.109 4.340 0.000 0.000 0.216 166 L C 2.102 179.120 176.870 0.247 0.000 1.111 166 L CA 1.022 55.936 54.840 0.123 0.000 0.773 166 L CB -0.701 41.377 42.059 0.032 0.000 0.906 166 L HN 0.476 nan 8.230 nan 0.000 0.439 167 N N -1.144 117.499 118.700 -0.094 0.000 2.409 167 N HA -0.048 4.692 4.740 0.000 0.000 0.174 167 N C 1.701 177.319 175.510 0.179 0.000 1.037 167 N CA 1.072 54.059 53.050 -0.106 0.000 0.898 167 N CB 0.332 38.650 38.487 -0.282 0.000 1.010 167 N HN 0.221 nan 8.380 nan 0.000 0.445 168 T N 0.403 115.059 114.554 0.171 0.000 2.904 168 T HA -0.021 4.329 4.350 0.000 0.000 0.267 168 T C 1.479 176.249 174.700 0.117 0.000 1.059 168 T CA 0.494 62.693 62.100 0.166 0.000 1.137 168 T CB -0.066 68.888 68.868 0.145 0.000 0.879 168 T HN 0.139 nan 8.240 nan 0.000 0.467 169 F N 1.433 121.382 119.950 -0.003 0.000 2.049 169 F HA 0.214 4.742 4.527 0.000 0.000 0.288 169 F C 0.313 176.021 175.800 -0.153 0.000 1.141 169 F CA 0.455 58.356 58.000 -0.166 0.000 1.165 169 F CB -0.254 38.545 39.000 -0.335 0.000 1.012 169 F HN 0.007 nan 8.300 nan 0.000 0.475 170 F N 2.774 123.015 119.950 0.484 0.000 2.662 170 F HA 0.108 4.635 4.527 0.000 0.000 0.365 170 F C 1.148 177.167 175.800 0.366 0.000 1.222 170 F CA -0.113 58.123 58.000 0.394 0.000 1.315 170 F CB -1.292 37.957 39.000 0.416 0.000 1.711 170 F HN 0.224 nan 8.300 nan 0.000 0.651 171 N N -1.578 117.298 118.700 0.292 0.000 2.362 171 N HA -0.019 4.721 4.740 0.000 0.000 0.211 171 N C 0.507 176.174 175.510 0.262 0.000 1.170 171 N CA 0.050 53.261 53.050 0.269 0.000 0.828 171 N CB 0.124 38.686 38.487 0.126 0.000 1.034 171 N HN 0.210 nan 8.380 nan 0.000 0.475 172 S N -0.725 115.161 115.700 0.310 0.000 2.540 172 S HA 0.009 4.479 4.470 0.000 0.000 0.222 172 S C 0.904 175.683 174.600 0.299 0.000 1.008 172 S CA -0.799 57.544 58.200 0.237 0.000 0.939 172 S CB -0.271 63.031 63.200 0.169 0.000 0.865 172 S HN 0.563 nan 8.310 nan 0.000 0.499 173 W N 3.437 124.893 121.300 0.260 0.000 2.318 173 W HA -0.232 4.428 4.660 0.000 0.000 0.313 173 W C 2.258 178.978 176.519 0.336 0.000 1.221 173 W CA 1.820 59.327 57.345 0.270 0.000 1.266 173 W CB -0.457 29.190 29.460 0.312 0.000 1.150 173 W HN 0.277 nan 8.180 nan 0.000 0.496 174 A N -0.735 122.290 122.820 0.343 0.000 1.969 174 A HA -0.153 4.167 4.320 0.000 0.000 0.218 174 A C 1.834 179.405 177.584 -0.022 0.000 1.169 174 A CA 2.383 54.474 52.037 0.090 0.000 0.635 174 A CB -1.275 17.934 19.000 0.349 0.000 0.810 174 A HN 0.413 nan 8.150 nan 0.000 0.445 175 T N -4.741 109.821 114.554 0.014 0.000 3.132 175 T HA 0.371 4.722 4.350 0.000 0.000 0.274 175 T C 0.105 174.768 174.700 -0.062 0.000 1.011 175 T CA 0.324 62.404 62.100 -0.033 0.000 0.899 175 T CB 0.185 69.061 68.868 0.014 0.000 1.089 175 T HN 0.089 nan 8.240 nan 0.000 0.543 176 T N 2.495 117.005 114.554 -0.074 0.000 2.952 176 T HA 0.472 4.822 4.350 0.000 0.000 0.305 176 T C -1.522 173.126 174.700 -0.087 0.000 1.064 176 T CA -0.428 61.636 62.100 -0.060 0.000 1.008 176 T CB 1.641 70.515 68.868 0.011 0.000 1.078 176 T HN 0.231 nan 8.240 nan 0.000 0.459 177 D N 1.782 122.129 120.400 -0.088 0.000 3.908 177 D HA -0.141 4.500 4.640 0.000 0.000 0.237 177 D C 0.599 176.817 176.300 -0.138 0.000 1.091 177 D CA 0.032 53.988 54.000 -0.074 0.000 1.147 177 D CB -0.361 40.435 40.800 -0.005 0.000 0.857 177 D HN 0.561 nan 8.370 nan 0.000 0.410 178 I N 3.369 123.816 120.570 -0.206 0.000 2.657 178 I HA -0.158 4.012 4.170 0.000 0.000 0.261 178 I C 2.354 178.407 176.117 -0.106 0.000 1.212 178 I CA 1.309 62.430 61.300 -0.299 0.000 1.453 178 I CB -0.051 37.798 38.000 -0.251 0.000 1.092 178 I HN 0.326 nan 8.210 nan 0.000 0.452 179 R N -0.044 120.431 120.500 -0.043 0.000 2.280 179 R HA -0.046 4.294 4.340 0.000 0.000 0.207 179 R C 1.399 177.731 176.300 0.053 0.000 1.043 179 R CA 0.675 56.780 56.100 0.008 0.000 1.006 179 R CB -0.047 30.257 30.300 0.006 0.000 0.885 179 R HN 0.325 nan 8.270 nan 0.000 0.467 180 K N -0.352 120.101 120.400 0.089 0.000 2.410 180 K HA 0.045 4.365 4.320 0.000 0.000 0.200 180 K C -0.537 176.281 176.600 0.365 0.000 1.023 180 K CA 0.039 56.433 56.287 0.178 0.000 1.149 180 K CB 0.424 33.037 32.500 0.189 0.000 0.859 180 K HN 0.072 nan 8.250 nan 0.000 0.514 181 H N 0.968 120.092 119.070 0.089 0.000 2.746 181 H HA 0.218 4.774 4.556 0.000 0.000 0.269 181 H C -0.430 175.013 175.328 0.192 0.000 1.248 181 H CA -0.448 55.724 56.048 0.207 0.000 1.258 181 H CB 0.095 29.852 29.762 -0.009 0.000 1.441 181 H HN -0.036 nan 8.280 nan 0.000 0.508 182 L N 4.821 126.202 121.223 0.262 0.000 2.485 182 L HA 0.150 4.490 4.340 0.000 0.000 0.275 182 L C -1.824 175.208 176.870 0.269 0.000 1.207 182 L CA -1.699 53.211 54.840 0.116 0.000 0.855 182 L CB 0.371 42.424 42.059 -0.009 0.000 1.114 182 L HN 0.375 nan 8.230 nan 0.000 0.485 183 P HA -0.039 nan 4.420 nan 0.000 0.268 183 P C 0.453 178.003 177.300 0.416 0.000 1.204 183 P CA 0.003 63.329 63.100 0.377 0.000 0.768 183 P CB 0.390 32.315 31.700 0.376 0.000 0.842 184 F N 4.017 124.068 119.950 0.169 0.000 2.214 184 F HA -0.238 4.289 4.527 0.000 0.000 0.302 184 F C 1.597 177.460 175.800 0.104 0.000 1.063 184 F CA 1.013 59.094 58.000 0.136 0.000 1.319 184 F CB -0.041 39.021 39.000 0.102 0.000 1.046 184 F HN 0.288 nan 8.300 nan 0.000 0.505 185 I N -2.850 117.759 120.570 0.066 0.000 3.456 185 I HA -0.163 4.008 4.170 0.000 0.000 0.291 185 I C 0.885 176.845 176.117 -0.261 0.000 1.307 185 I CA 0.725 61.937 61.300 -0.147 0.000 1.333 185 I CB -0.955 36.968 38.000 -0.128 0.000 1.032 185 I HN 0.080 nan 8.210 nan 0.000 0.506 186 Y N 0.794 121.041 120.300 -0.089 0.000 2.478 186 Y HA 0.208 4.758 4.550 0.000 0.000 0.261 186 Y C 1.557 177.370 175.900 -0.144 0.000 1.127 186 Y CA 0.133 58.178 58.100 -0.090 0.000 1.288 186 Y CB 0.306 38.742 38.460 -0.039 0.000 1.084 186 Y HN 0.274 nan 8.280 nan 0.000 0.530 187 N N 0.539 119.194 118.700 -0.076 0.000 2.547 187 N HA 0.027 4.767 4.740 0.000 0.000 0.285 187 N C -1.111 174.169 175.510 -0.384 0.000 1.600 187 N CA -0.092 52.862 53.050 -0.160 0.000 0.872 187 N CB 0.078 38.539 38.487 -0.042 0.000 1.412 187 N HN 0.079 nan 8.380 nan 0.000 0.489 188 L N 2.640 123.516 121.223 -0.578 0.000 2.597 188 L HA 0.156 4.497 4.340 0.000 0.000 0.271 188 L C 0.450 177.022 176.870 -0.497 0.000 1.157 188 L CA 0.056 54.387 54.840 -0.848 0.000 0.928 188 L CB -0.140 41.597 42.059 -0.536 0.000 1.216 188 L HN 0.255 nan 8.230 nan 0.000 0.481 189 S N 2.791 118.281 115.700 -0.350 0.000 2.531 189 S HA 0.157 4.627 4.470 0.000 0.000 0.279 189 S C 1.082 175.615 174.600 -0.111 0.000 1.305 189 S CA -0.072 58.060 58.200 -0.114 0.000 1.058 189 S CB 0.625 63.866 63.200 0.068 0.000 0.899 189 S HN 0.888 nan 8.310 nan 0.000 0.493 190 S N 3.368 118.974 115.700 -0.156 0.000 2.981 190 S HA 0.029 4.499 4.470 0.000 0.000 0.235 190 S C 1.099 175.622 174.600 -0.129 0.000 0.983 190 S CA 0.381 58.562 58.200 -0.030 0.000 1.051 190 S CB -1.281 62.063 63.200 0.241 0.000 0.814 190 S HN 0.939 nan 8.310 nan 0.000 0.518 191 I N -3.705 116.753 120.570 -0.187 0.000 3.971 191 I HA 0.264 4.434 4.170 0.000 0.000 0.303 191 I C 1.760 177.694 176.117 -0.305 0.000 1.233 191 I CA -0.070 60.968 61.300 -0.437 0.000 1.346 191 I CB -0.343 37.452 38.000 -0.342 0.000 1.273 191 I HN 0.119 nan 8.210 nan 0.000 0.448 192 S N 2.384 118.081 115.700 -0.005 0.000 2.474 192 S HA -0.001 4.469 4.470 0.000 0.000 0.235 192 S C 1.807 176.537 174.600 0.217 0.000 0.997 192 S CA 1.503 59.810 58.200 0.179 0.000 0.949 192 S CB -0.559 62.882 63.200 0.402 0.000 0.766 192 S HN 0.658 nan 8.310 nan 0.000 0.517 193 I N -0.498 120.119 120.570 0.077 0.000 3.334 193 I HA 0.064 4.234 4.170 0.000 0.000 0.282 193 I C 1.230 177.328 176.117 -0.032 0.000 1.313 193 I CA 0.670 61.877 61.300 -0.155 0.000 1.396 193 I CB -1.061 36.622 38.000 -0.529 0.000 1.054 193 I HN 0.528 nan 8.210 nan 0.000 0.495 194 Y N -2.683 117.629 120.300 0.019 0.000 2.491 194 Y HA 0.337 4.887 4.550 0.000 0.000 0.276 194 Y C 1.819 177.778 175.900 0.098 0.000 1.041 194 Y CA 0.286 58.409 58.100 0.039 0.000 1.191 194 Y CB -0.365 38.085 38.460 -0.018 0.000 1.365 194 Y HN 0.005 nan 8.280 nan 0.000 0.566 195 S N 0.677 116.556 115.700 0.299 0.000 2.329 195 S HA -0.126 4.344 4.470 0.000 0.000 0.215 195 S C 0.828 175.623 174.600 0.325 0.000 1.031 195 S CA 0.949 59.308 58.200 0.266 0.000 0.985 195 S CB -0.620 62.627 63.200 0.079 0.000 0.917 195 S HN 0.612 nan 8.310 nan 0.000 0.441 196 Y N 2.319 122.720 120.300 0.168 0.000 2.883 196 Y HA 0.261 4.811 4.550 0.000 0.000 0.385 196 Y C 1.098 177.129 175.900 0.218 0.000 1.067 196 Y CA -0.852 57.345 58.100 0.163 0.000 1.682 196 Y CB -0.021 38.522 38.460 0.139 0.000 1.606 196 Y HN 0.220 nan 8.280 nan 0.000 0.508 197 L N 2.847 124.298 121.223 0.380 0.000 2.082 197 L HA -0.227 4.113 4.340 0.000 0.000 0.223 197 L C -1.045 175.959 176.870 0.224 0.000 1.086 197 L CA 2.305 57.330 54.840 0.308 0.000 0.793 197 L CB -1.540 40.669 42.059 0.250 0.000 0.896 197 L HN 0.338 nan 8.230 nan 0.000 0.441 198 P HA -0.161 nan 4.420 nan 0.000 0.215 198 P C 1.644 178.850 177.300 -0.155 0.000 1.157 198 P CA 2.153 65.269 63.100 0.027 0.000 0.868 198 P CB -0.211 31.556 31.700 0.112 0.000 0.788 199 A N -1.061 121.496 122.820 -0.439 0.000 1.908 199 A HA -0.240 4.080 4.320 0.000 0.000 0.218 199 A C 2.155 179.729 177.584 -0.016 0.000 1.181 199 A CA 1.717 53.508 52.037 -0.409 0.000 0.627 199 A CB -1.888 16.565 19.000 -0.912 0.000 0.818 199 A HN 0.171 nan 8.150 nan 0.000 0.445 200 F N 0.925 120.873 119.950 -0.003 0.000 2.075 200 F HA -0.134 4.393 4.527 0.000 0.000 0.297 200 F C 2.082 177.894 175.800 0.019 0.000 1.113 200 F CA 2.139 60.201 58.000 0.103 0.000 1.218 200 F CB -0.317 38.774 39.000 0.151 0.000 0.984 200 F HN 0.137 nan 8.300 nan 0.000 0.472 201 K N 0.190 120.502 120.400 -0.146 0.000 2.286 201 K HA -0.152 4.168 4.320 0.000 0.000 0.203 201 K C 2.137 178.501 176.600 -0.394 0.000 1.045 201 K CA 1.035 57.169 56.287 -0.255 0.000 0.935 201 K CB -0.453 32.011 32.500 -0.060 0.000 0.737 201 K HN 0.417 nan 8.250 nan 0.000 0.460 202 A N 0.436 122.957 122.820 -0.499 0.000 1.887 202 A HA 0.023 4.343 4.320 0.000 0.000 0.212 202 A C 1.433 178.455 177.584 -0.937 0.000 1.198 202 A CA 0.811 52.346 52.037 -0.837 0.000 0.628 202 A CB -0.099 18.126 19.000 -1.291 0.000 0.847 202 A HN 0.259 nan 8.150 nan 0.000 0.449 203 F N -1.192 118.642 119.950 -0.192 0.000 2.767 203 F HA 0.304 4.831 4.527 0.000 0.000 0.323 203 F C 2.148 177.835 175.800 -0.188 0.000 1.091 203 F CA -0.165 57.751 58.000 -0.140 0.000 1.192 203 F CB -0.401 38.572 39.000 -0.044 0.000 1.056 203 F HN 0.187 nan 8.300 nan 0.000 0.571 204 G N 0.787 109.407 108.800 -0.299 0.000 2.479 204 G HA2 -0.174 3.786 3.960 0.000 0.000 0.220 204 G HA3 -0.174 3.786 3.960 0.000 0.000 0.220 204 G C 1.833 176.608 174.900 -0.208 0.000 1.115 204 G CA 1.002 45.841 45.100 -0.435 0.000 0.757 204 G HN 0.417 nan 8.290 nan 0.000 0.560 205 A N 1.652 124.312 122.820 -0.267 0.000 1.908 205 A HA -0.128 4.192 4.320 0.000 0.000 0.218 205 A C 2.142 179.726 177.584 0.000 0.000 1.181 205 A CA 1.923 53.898 52.037 -0.103 0.000 0.627 205 A CB -0.474 18.453 19.000 -0.121 0.000 0.818 205 A HN 0.462 nan 8.150 nan 0.000 0.445 206 N N 0.680 119.383 118.700 0.005 0.000 2.494 206 N HA 0.266 5.006 4.740 0.000 0.000 0.182 206 N C 0.684 176.180 175.510 -0.023 0.000 1.076 206 N CA 0.578 53.629 53.050 0.002 0.000 0.908 206 N CB -0.506 37.988 38.487 0.012 0.000 0.967 206 N HN 0.498 nan 8.380 nan 0.000 0.449 207 A N 1.124 123.958 122.820 0.024 0.000 2.602 207 A HA -0.180 4.140 4.320 0.000 0.000 0.257 207 A C 1.003 178.513 177.584 -0.124 0.000 0.973 207 A CA 0.694 52.713 52.037 -0.031 0.000 0.862 207 A CB 0.096 19.147 19.000 0.085 0.000 0.855 207 A HN 0.352 nan 8.150 nan 0.000 0.492 208 K N 1.483 121.737 120.400 -0.242 0.000 2.287 208 K HA 0.258 4.578 4.320 0.000 0.000 0.199 208 K C -0.285 176.160 176.600 -0.258 0.000 1.061 208 K CA 0.629 56.745 56.287 -0.285 0.000 0.976 208 K CB 0.493 32.723 32.500 -0.450 0.000 0.898 208 K HN 0.496 nan 8.250 nan 0.000 0.492 209 V N 1.841 121.598 119.914 -0.262 0.000 2.709 209 V HA 0.284 4.404 4.120 0.000 0.000 0.308 209 V C -0.725 175.166 176.094 -0.339 0.000 1.062 209 V CA -0.936 61.223 62.300 -0.234 0.000 0.901 209 V CB 2.246 33.985 31.823 -0.140 0.000 1.003 209 V HN -0.184 nan 8.190 nan 0.000 0.425 210 V N 3.357 123.028 119.914 -0.404 0.000 2.547 210 V HA 0.446 4.566 4.120 0.000 0.000 0.299 210 V C -0.318 175.507 176.094 -0.450 0.000 1.040 210 V CA -0.573 61.338 62.300 -0.649 0.000 0.913 210 V CB 1.689 32.865 31.823 -1.077 0.000 0.992 210 V HN 0.942 nan 8.190 nan 0.000 0.449 211 H N 4.336 123.064 119.070 -0.571 0.000 2.736 211 H HA 0.384 4.940 4.556 0.000 0.000 0.271 211 H C -0.939 174.186 175.328 -0.338 0.000 1.184 211 H CA -0.829 55.024 56.048 -0.325 0.000 1.378 211 H CB 0.408 30.058 29.762 -0.188 0.000 1.428 211 H HN 0.590 nan 8.280 nan 0.000 0.500 212 F N 6.754 126.656 119.950 -0.080 0.000 2.685 212 F HA 0.023 4.550 4.527 0.000 0.000 0.349 212 F C 0.664 176.299 175.800 -0.274 0.000 1.294 212 F CA -0.204 57.677 58.000 -0.198 0.000 1.201 212 F CB -0.352 38.448 39.000 -0.334 0.000 1.615 212 F HN 0.345 nan 8.300 nan 0.000 0.674 213 L N 0.128 121.182 121.223 -0.281 0.000 2.400 213 L HA 1.071 5.411 4.340 0.000 0.000 0.264 213 L C 0.453 177.239 176.870 -0.140 0.000 1.061 213 L CA -0.672 53.988 54.840 -0.300 0.000 0.799 213 L CB 1.364 43.105 42.059 -0.529 0.000 1.240 213 L HN 0.535 nan 8.230 nan 0.000 0.461 214 G N 0.285 109.027 108.800 -0.095 0.000 2.612 214 G HA2 -0.134 3.826 3.960 0.000 0.000 0.686 214 G HA3 -0.134 3.826 3.960 0.000 0.000 0.686 214 G C 0.139 175.015 174.900 -0.040 0.000 1.274 214 G CA 0.062 45.127 45.100 -0.057 0.000 0.849 214 G HN 1.261 nan 8.290 nan 0.000 0.595 215 Q N -0.629 119.159 119.800 -0.020 0.000 2.001 215 Q HA -0.234 4.106 4.340 0.000 0.000 0.222 215 Q C 1.167 177.147 176.000 -0.034 0.000 1.063 215 Q CA 2.804 58.599 55.803 -0.014 0.000 0.911 215 Q CB -1.978 26.757 28.738 -0.005 0.000 1.041 215 Q HN 1.578 nan 8.270 nan 0.000 0.433 216 T N 2.594 117.143 114.554 -0.008 0.000 2.728 216 T HA 0.444 4.794 4.350 0.000 0.000 0.296 216 T C 0.033 174.666 174.700 -0.111 0.000 0.940 216 T CA -0.982 61.115 62.100 -0.006 0.000 1.013 216 T CB 1.431 70.357 68.868 0.097 0.000 0.912 216 T HN 0.109 nan 8.240 nan 0.000 0.484 217 K N 3.647 123.756 120.400 -0.485 0.000 2.202 217 K HA 0.215 4.535 4.320 0.000 0.000 0.264 217 K C -1.779 174.124 176.600 -1.163 0.000 1.010 217 K CA -2.597 53.037 56.287 -1.089 0.000 0.940 217 K CB 0.540 31.783 32.500 -2.094 0.000 0.983 217 K HN 0.165 nan 8.250 nan 0.000 0.475 218 P HA -0.183 nan 4.420 nan 0.000 0.216 218 P C 0.792 177.393 177.300 -1.164 0.000 1.154 218 P CA 1.637 63.714 63.100 -1.706 0.000 0.865 218 P CB -0.127 29.829 31.700 -2.907 0.000 0.789 219 W N -1.549 119.101 121.300 -1.083 0.000 2.848 219 W HA 0.089 4.749 4.660 0.000 0.000 0.241 219 W C 0.944 177.418 176.519 -0.076 0.000 1.289 219 W CA 0.267 57.254 57.345 -0.596 0.000 1.396 219 W CB -1.727 27.444 29.460 -0.481 0.000 1.138 219 W HN -0.112 nan 8.180 nan 0.000 0.677 220 N N -0.743 117.939 118.700 -0.030 0.000 2.220 220 N HA -0.007 4.733 4.740 0.000 0.000 0.195 220 N C -0.339 175.291 175.510 0.200 0.000 1.123 220 N CA 0.009 53.127 53.050 0.113 0.000 0.874 220 N CB -0.281 38.189 38.487 -0.028 0.000 0.995 220 N HN 0.055 nan 8.380 nan 0.000 0.498 221 Y N 1.302 121.631 120.300 0.048 0.000 2.281 221 Y HA 0.188 4.738 4.550 0.000 0.000 0.337 221 Y C 0.992 176.863 175.900 -0.049 0.000 1.304 221 Y CA -0.313 57.793 58.100 0.010 0.000 1.465 221 Y CB 0.456 38.935 38.460 0.030 0.000 1.350 221 Y HN -0.269 nan 8.280 nan 0.000 0.575 222 T N 1.924 116.441 114.554 -0.061 0.000 2.770 222 T HA 0.230 4.580 4.350 0.000 0.000 0.283 222 T C -1.467 173.035 174.700 -0.330 0.000 0.988 222 T CA -0.463 61.528 62.100 -0.180 0.000 0.957 222 T CB 0.155 68.960 68.868 -0.105 0.000 0.930 222 T HN 0.349 nan 8.240 nan 0.000 0.443 223 Y N 3.188 123.032 120.300 -0.761 0.000 2.335 223 Y HA 0.353 4.903 4.550 0.000 0.000 0.339 223 Y C -0.110 175.609 175.900 -0.302 0.000 0.987 223 Y CA -1.480 56.188 58.100 -0.721 0.000 1.140 223 Y CB 0.821 38.559 38.460 -1.203 0.000 1.173 223 Y HN 0.518 nan 8.280 nan 0.000 0.486 224 D N 4.223 124.237 120.400 -0.642 0.000 2.393 224 D HA 0.022 4.662 4.640 0.000 0.000 0.232 224 D C 1.151 176.987 176.300 -0.773 0.000 1.192 224 D CA 0.294 53.998 54.000 -0.493 0.000 0.882 224 D CB 1.387 41.998 40.800 -0.315 0.000 1.038 224 D HN 0.808 nan 8.370 nan 0.000 0.499 225 T N 2.997 117.269 114.554 -0.469 0.000 2.803 225 T HA -0.221 4.129 4.350 0.000 0.000 0.269 225 T C 1.607 176.209 174.700 -0.164 0.000 1.052 225 T CA 1.694 63.649 62.100 -0.243 0.000 1.136 225 T CB 0.107 69.007 68.868 0.054 0.000 0.864 225 T HN 0.209 nan 8.240 nan 0.000 0.467 226 K N 0.825 121.135 120.400 -0.150 0.000 2.007 226 K HA -0.012 4.309 4.320 0.000 0.000 0.206 226 K C 2.492 179.030 176.600 -0.103 0.000 1.047 226 K CA 2.207 58.440 56.287 -0.090 0.000 0.937 226 K CB -0.991 31.468 32.500 -0.069 0.000 0.718 226 K HN 0.525 nan 8.250 nan 0.000 0.438 227 T N -1.410 113.053 114.554 -0.152 0.000 3.035 227 T HA 0.027 4.377 4.350 0.000 0.000 0.268 227 T C 0.136 174.758 174.700 -0.130 0.000 1.109 227 T CA 0.428 62.454 62.100 -0.124 0.000 1.119 227 T CB -0.358 68.434 68.868 -0.126 0.000 0.900 227 T HN 0.313 nan 8.240 nan 0.000 0.503 228 K N 1.351 121.605 120.400 -0.244 0.000 3.372 228 K HA -0.133 4.187 4.320 0.000 0.000 0.272 228 K C -0.379 176.201 176.600 -0.034 0.000 1.037 228 K CA 0.502 56.695 56.287 -0.156 0.000 0.777 228 K CB -2.003 30.537 32.500 0.066 0.000 1.347 228 K HN 0.863 nan 8.250 nan 0.000 0.460 229 S N -2.589 112.944 115.700 -0.279 0.000 2.627 229 S HA 0.579 5.049 4.470 0.000 0.000 0.268 229 S C -0.184 174.403 174.600 -0.023 0.000 1.130 229 S CA -0.686 57.556 58.200 0.070 0.000 0.819 229 S CB 1.613 64.835 63.200 0.037 0.000 1.100 229 S HN 0.475 nan 8.310 nan 0.000 0.465 230 V N -0.560 119.424 119.914 0.118 0.000 3.170 230 V HA 0.929 5.049 4.120 0.000 0.000 0.309 230 V C 0.240 176.341 176.094 0.011 0.000 1.071 230 V CA -0.716 61.610 62.300 0.044 0.000 1.063 230 V CB 0.986 32.910 31.823 0.169 0.000 1.123 230 V HN 1.193 nan 8.190 nan 0.000 0.464 231 R N 0.961 121.448 120.500 -0.021 0.000 2.782 231 R HA 0.750 5.090 4.340 0.000 0.000 0.258 231 R C 0.099 176.364 176.300 -0.059 0.000 1.055 231 R CA 0.263 56.333 56.100 -0.050 0.000 1.065 231 R CB 1.679 31.925 30.300 -0.089 0.000 1.172 231 R HN 1.091 nan 8.270 nan 0.000 0.510 232 S N -0.372 115.286 115.700 -0.070 0.000 2.694 232 S HA 0.397 4.867 4.470 0.000 0.000 0.286 232 S C -0.719 173.813 174.600 -0.114 0.000 1.080 232 S CA -0.660 57.485 58.200 -0.092 0.000 0.953 232 S CB 0.197 63.371 63.200 -0.043 0.000 1.313 232 S HN 0.617 nan 8.310 nan 0.000 0.555 242 P HA -0.100 nan 4.420 nan 0.000 0.216 242 P C 1.497 178.832 177.300 0.058 0.000 1.153 242 P CA 1.777 64.957 63.100 0.132 0.000 0.844 242 P CB -0.035 31.745 31.700 0.133 0.000 0.787 243 Q N -1.023 118.741 119.800 -0.060 0.000 2.165 243 Q HA -0.247 4.093 4.340 0.000 0.000 0.215 243 Q C 1.773 177.736 176.000 -0.061 0.000 1.010 243 Q CA 2.180 57.893 55.803 -0.150 0.000 0.896 243 Q CB -0.710 27.782 28.738 -0.410 0.000 0.956 243 Q HN 0.243 nan 8.270 nan 0.000 0.413 244 F N -1.028 118.981 119.950 0.098 0.000 2.118 244 F HA -0.078 4.449 4.527 0.000 0.000 0.293 244 F C 2.025 177.979 175.800 0.257 0.000 1.102 244 F CA 0.223 58.317 58.000 0.157 0.000 1.247 244 F CB -0.155 38.864 39.000 0.032 0.000 1.017 244 F HN 0.032 nan 8.300 nan 0.000 0.475 245 L N 0.463 121.861 121.223 0.290 0.000 2.189 245 L HA -0.280 4.060 4.340 0.000 0.000 0.214 245 L C 1.943 178.990 176.870 0.295 0.000 1.097 245 L CA 1.089 55.951 54.840 0.036 0.000 0.764 245 L CB -0.589 41.376 42.059 -0.157 0.000 0.900 245 L HN 0.183 nan 8.230 nan 0.000 0.436 246 N N -1.023 117.851 118.700 0.289 0.000 2.300 246 N HA -0.087 4.653 4.740 0.000 0.000 0.179 246 N C 1.845 177.530 175.510 0.291 0.000 1.016 246 N CA 1.118 54.363 53.050 0.325 0.000 0.876 246 N CB -0.166 38.482 38.487 0.268 0.000 0.979 246 N HN 0.149 nan 8.380 nan 0.000 0.432 247 V N -0.143 119.944 119.914 0.289 0.000 2.427 247 V HA -0.181 3.939 4.120 0.000 0.000 0.248 247 V C 2.006 178.226 176.094 0.211 0.000 1.051 247 V CA 1.144 63.591 62.300 0.245 0.000 1.048 247 V CB -0.581 31.415 31.823 0.288 0.000 0.666 247 V HN 0.364 nan 8.190 nan 0.000 0.456 248 W N -0.191 121.137 121.300 0.047 0.000 2.354 248 W HA -0.189 4.471 4.660 0.000 0.000 0.315 248 W C 2.233 178.612 176.519 -0.233 0.000 1.206 248 W CA 1.599 58.864 57.345 -0.132 0.000 1.290 248 W CB -0.377 28.850 29.460 -0.388 0.000 1.152 248 W HN 0.255 nan 8.180 nan 0.000 0.489 249 W N 0.628 122.028 121.300 0.166 0.000 2.363 249 W HA -0.170 4.490 4.660 0.000 0.000 0.296 249 W C 2.251 178.578 176.519 -0.320 0.000 1.212 249 W CA 1.924 59.160 57.345 -0.180 0.000 1.260 249 W CB -1.022 27.976 29.460 -0.770 0.000 1.131 249 W HN -0.026 nan 8.180 nan 0.000 0.530 250 D N 0.246 120.655 120.400 0.014 0.000 2.123 250 D HA -0.210 4.430 4.640 0.000 0.000 0.196 250 D C 1.913 178.193 176.300 -0.033 0.000 0.992 250 D CA 1.840 55.867 54.000 0.044 0.000 0.833 250 D CB -0.266 40.593 40.800 0.099 0.000 0.954 250 D HN 0.089 nan 8.370 nan 0.000 0.455 251 I N -0.463 120.040 120.570 -0.112 0.000 2.252 251 I HA -0.158 4.012 4.170 0.000 0.000 0.245 251 I C 1.985 177.941 176.117 -0.270 0.000 1.102 251 I CA 0.483 61.666 61.300 -0.195 0.000 1.385 251 I CB -0.361 37.491 38.000 -0.246 0.000 1.064 251 I HN 0.083 nan 8.210 nan 0.000 0.414 252 F N 1.787 121.386 119.950 -0.584 0.000 2.126 252 F HA -0.247 4.280 4.527 0.000 0.000 0.299 252 F C 2.517 178.157 175.800 -0.266 0.000 1.096 252 F CA 1.982 59.615 58.000 -0.612 0.000 1.255 252 F CB -0.513 37.898 39.000 -0.982 0.000 0.997 252 F HN -0.076 nan 8.300 nan 0.000 0.479 253 T N -0.857 113.641 114.554 -0.093 0.000 2.770 253 T HA -0.123 4.227 4.350 0.000 0.000 0.263 253 T C 1.888 176.535 174.700 -0.088 0.000 1.039 253 T CA 1.936 64.017 62.100 -0.031 0.000 1.142 253 T CB -0.461 68.525 68.868 0.198 0.000 0.868 253 T HN 0.266 nan 8.240 nan 0.000 0.435 254 T N 1.376 115.887 114.554 -0.072 0.000 2.770 254 T HA -0.013 4.337 4.350 0.000 0.000 0.263 254 T C 2.213 176.843 174.700 -0.117 0.000 1.039 254 T CA 1.294 63.353 62.100 -0.068 0.000 1.142 254 T CB -0.142 68.698 68.868 -0.046 0.000 0.868 254 T HN 0.262 nan 8.240 nan 0.000 0.435 255 S N -0.198 115.399 115.700 -0.171 0.000 2.514 255 S HA 0.185 4.655 4.470 0.000 0.000 0.223 255 S C 2.056 176.518 174.600 -0.229 0.000 1.046 255 S CA -0.085 58.009 58.200 -0.178 0.000 0.914 255 S CB 0.300 63.398 63.200 -0.169 0.000 0.807 255 S HN 0.210 nan 8.310 nan 0.000 0.497 256 V N 1.337 121.034 119.914 -0.362 0.000 2.403 256 V HA -0.016 4.104 4.120 0.000 0.000 0.239 256 V C 2.254 178.067 176.094 -0.469 0.000 1.041 256 V CA 0.865 62.901 62.300 -0.441 0.000 1.051 256 V CB -0.864 30.591 31.823 -0.614 0.000 0.704 256 V HN 0.260 nan 8.190 nan 0.000 0.472 257 V N 0.847 120.347 119.914 -0.691 0.000 2.226 257 V HA -0.294 3.826 4.120 0.000 0.000 0.254 257 V C 0.182 176.160 176.094 -0.193 0.000 1.065 257 V CA 3.145 65.177 62.300 -0.446 0.000 1.039 257 V CB -2.283 29.353 31.823 -0.312 0.000 0.653 257 V HN 0.462 nan 8.190 nan 0.000 0.450 258 P HA -0.229 nan 4.420 nan 0.000 0.214 258 P C 1.919 179.207 177.300 -0.019 0.000 1.172 258 P CA 1.722 64.783 63.100 -0.065 0.000 0.925 258 P CB -0.188 31.471 31.700 -0.067 0.000 0.793 259 L N -1.168 120.040 121.223 -0.025 0.000 1.990 259 L HA -0.209 4.131 4.340 0.000 0.000 0.213 259 L C 2.384 179.357 176.870 0.172 0.000 1.072 259 L CA 1.874 56.761 54.840 0.077 0.000 0.755 259 L CB -1.366 40.696 42.059 0.004 0.000 0.889 259 L HN -0.103 nan 8.230 nan 0.000 0.432 260 L N -1.065 120.170 121.223 0.020 0.000 1.990 260 L HA -0.318 4.022 4.340 0.000 0.000 0.213 260 L C 2.702 179.658 176.870 0.144 0.000 1.072 260 L CA 1.817 56.684 54.840 0.045 0.000 0.755 260 L CB -0.639 41.389 42.059 -0.053 0.000 0.889 260 L HN 0.434 nan 8.230 nan 0.000 0.432 261 Q N -0.500 119.345 119.800 0.075 0.000 2.112 261 Q HA -0.301 4.039 4.340 0.000 0.000 0.206 261 Q C 2.179 178.227 176.000 0.081 0.000 0.987 261 Q CA 1.712 57.555 55.803 0.068 0.000 0.858 261 Q CB -0.207 28.548 28.738 0.027 0.000 0.905 261 Q HN 0.594 nan 8.270 nan 0.000 0.420 262 Q N -0.706 119.148 119.800 0.090 0.000 2.297 262 Q HA -0.135 4.205 4.340 0.000 0.000 0.208 262 Q C 0.735 176.629 176.000 -0.176 0.000 0.981 262 Q CA 0.829 56.600 55.803 -0.052 0.000 0.876 262 Q CB 0.099 28.762 28.738 -0.125 0.000 0.921 262 Q HN 0.369 nan 8.270 nan 0.000 0.446 263 F N -1.056 118.885 119.950 -0.015 0.000 2.639 263 F HA 0.302 4.829 4.527 0.000 0.000 0.302 263 F C 1.357 177.156 175.800 -0.002 0.000 1.097 263 F CA 0.230 58.225 58.000 -0.008 0.000 1.294 263 F CB 0.631 39.625 39.000 -0.009 0.000 1.027 263 F HN 0.035 nan 8.300 nan 0.000 0.550 264 G N 0.540 109.422 108.800 0.136 0.000 2.168 264 G HA2 -0.307 3.653 3.960 0.000 0.000 0.257 264 G HA3 -0.307 3.653 3.960 0.000 0.000 0.257 264 G C 1.285 176.245 174.900 0.101 0.000 0.997 264 G CA 0.501 45.655 45.100 0.089 0.000 0.708 264 G HN 0.324 nan 8.290 nan 0.000 0.520 265 L N -0.769 120.532 121.223 0.130 0.000 2.083 265 L HA 0.076 4.416 4.340 0.000 0.000 0.209 265 L C 1.714 178.637 176.870 0.088 0.000 1.083 265 L CA 2.001 56.899 54.840 0.097 0.000 0.752 265 L CB -0.744 41.359 42.059 0.074 0.000 0.899 265 L HN 0.285 nan 8.230 nan 0.000 0.433 266 V N 0.000 119.969 119.914 0.091 0.000 2.409 266 V HA 0.000 4.120 4.120 0.000 0.000 0.244 266 V CA 0.000 62.362 62.300 0.103 0.000 1.235 266 V CB 0.000 31.896 31.823 0.121 0.000 1.184 266 V HN 0.000 nan 8.190 nan 0.000 0.556