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 1dsb_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQYEDGKQYT TLEKPVAGAP QVLEFFSFFC PHCYQFEEVL HISDNVKKKL DATA SEQUENCE PEGVKMTKYH VNFMGGDLGK DLTQAWAVAM ALGVEDKVTV PLFEGVQKTQ DATA SEQUENCE TIRSASDIRD VFINAGIKGE EYDAAWNSFV VKSLVAQQEK AAADVQLRGV DATA SEQUENCE PAMFVNGKYQ LNPQGMDTSN MDVFVQQYAD TVKYLSEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.207 177.584 -0.629 0.000 1.274 1 A CA 0.000 51.863 52.037 -0.290 0.000 0.836 1 A CB 0.000 18.866 19.000 -0.223 0.000 0.831 2 Q N 0.460 119.796 119.800 -0.772 0.000 2.290 2 Q HA 0.601 4.942 4.340 0.001 0.000 0.259 2 Q C -2.077 173.321 176.000 -1.005 0.000 0.941 2 Q CA -0.356 55.024 55.803 -0.704 0.000 0.912 2 Q CB 0.975 29.512 28.738 -0.335 0.000 1.244 2 Q HN 0.529 nan 8.270 nan 0.000 0.441 3 Y N 1.627 121.743 120.300 -0.307 0.000 2.364 3 Y HA 0.375 4.926 4.550 0.001 0.000 0.340 3 Y C -0.366 175.515 175.900 -0.031 0.000 0.975 3 Y CA -0.787 57.158 58.100 -0.259 0.000 1.089 3 Y CB 1.796 39.821 38.460 -0.726 0.000 1.192 3 Y HN 0.480 nan 8.280 nan 0.000 0.454 4 E N 1.920 122.214 120.200 0.157 0.000 2.191 4 E HA 0.164 4.515 4.350 0.001 0.000 0.263 4 E C -1.420 175.126 176.600 -0.090 0.000 0.881 4 E CA -0.930 55.511 56.400 0.069 0.000 0.757 4 E CB 1.678 31.375 29.700 -0.006 0.000 1.147 4 E HN 0.667 nan 8.360 nan 0.000 0.414 5 D N 1.420 121.694 120.400 -0.211 0.000 2.478 5 D HA 0.094 4.734 4.640 0.001 0.000 0.234 5 D C 1.217 177.283 176.300 -0.390 0.000 1.154 5 D CA 1.884 55.477 54.000 -0.678 0.000 0.874 5 D CB 0.509 41.138 40.800 -0.286 0.000 1.198 5 D HN 0.585 nan 8.370 nan 0.000 0.455 6 G N 2.615 111.164 108.800 -0.419 0.000 2.234 6 G HA2 -0.386 3.575 3.960 0.001 0.000 0.260 6 G HA3 -0.386 3.575 3.960 0.001 0.000 0.260 6 G C 0.915 175.735 174.900 -0.134 0.000 0.987 6 G CA 0.901 45.886 45.100 -0.191 0.000 0.625 6 G HN 0.663 nan 8.290 nan 0.000 0.532 7 K N -0.677 119.631 120.400 -0.153 0.000 2.467 7 K HA 0.264 4.584 4.320 0.001 0.000 0.231 7 K C 2.202 178.809 176.600 0.012 0.000 1.065 7 K CA 0.640 56.898 56.287 -0.047 0.000 1.004 7 K CB 0.013 32.499 32.500 -0.024 0.000 1.309 7 K HN 0.167 nan 8.250 nan 0.000 0.462 8 Q N -0.466 119.386 119.800 0.086 0.000 2.435 8 Q HA 0.016 4.357 4.340 0.001 0.000 0.207 8 Q C -0.606 175.538 176.000 0.239 0.000 0.956 8 Q CA 0.837 56.747 55.803 0.178 0.000 0.917 8 Q CB 0.128 29.016 28.738 0.249 0.000 0.997 8 Q HN 0.360 nan 8.270 nan 0.000 0.497 9 Y N -4.132 116.184 120.300 0.026 0.000 2.764 9 Y HA 0.699 5.249 4.550 0.001 0.000 0.331 9 Y C -0.742 175.197 175.900 0.065 0.000 1.280 9 Y CA -1.361 56.752 58.100 0.022 0.000 1.065 9 Y CB 0.553 39.020 38.460 0.011 0.000 1.319 9 Y HN -0.152 nan 8.280 nan 0.000 0.453 10 T N -1.637 112.972 114.554 0.091 0.000 2.841 10 T HA 0.767 5.118 4.350 0.001 0.000 0.296 10 T C -1.111 173.731 174.700 0.236 0.000 1.166 10 T CA -0.760 61.349 62.100 0.014 0.000 1.007 10 T CB 1.562 70.448 68.868 0.030 0.000 1.253 10 T HN 0.833 nan 8.240 nan 0.000 0.511 11 T N 2.021 116.675 114.554 0.167 0.000 2.855 11 T HA 0.600 4.951 4.350 0.001 0.000 0.281 11 T C -0.139 174.624 174.700 0.105 0.000 1.007 11 T CA -0.836 61.379 62.100 0.192 0.000 1.009 11 T CB 0.844 69.824 68.868 0.186 0.000 0.983 11 T HN 0.580 nan 8.240 nan 0.000 0.455 12 L N 2.670 123.934 121.223 0.069 0.000 2.305 12 L HA 0.357 4.698 4.340 0.001 0.000 0.281 12 L C 1.614 178.499 176.870 0.024 0.000 1.085 12 L CA -0.541 54.337 54.840 0.064 0.000 0.813 12 L CB 0.816 42.920 42.059 0.075 0.000 1.157 12 L HN 0.795 nan 8.230 nan 0.000 0.436 13 E N 2.039 122.256 120.200 0.028 0.000 2.051 13 E HA -0.106 4.245 4.350 0.001 0.000 0.192 13 E C 0.014 176.617 176.600 0.005 0.000 0.991 13 E CA 1.228 57.637 56.400 0.016 0.000 0.799 13 E CB 0.162 29.872 29.700 0.016 0.000 0.748 13 E HN 0.472 nan 8.360 nan 0.000 0.449 14 K N 1.837 122.240 120.400 0.005 0.000 2.300 14 K HA 0.265 4.585 4.320 0.001 0.000 0.264 14 K C -2.610 173.984 176.600 -0.010 0.000 1.083 14 K CA -1.654 54.630 56.287 -0.004 0.000 0.958 14 K CB 1.471 33.968 32.500 -0.005 0.000 1.318 14 K HN -0.095 nan 8.250 nan 0.000 0.448 15 P HA 0.036 nan 4.420 nan 0.000 0.275 15 P C -0.326 176.956 177.300 -0.029 0.000 1.276 15 P CA -0.379 62.698 63.100 -0.038 0.000 0.782 15 P CB 0.663 32.326 31.700 -0.061 0.000 0.851 16 V N 3.849 123.747 119.914 -0.027 0.000 2.617 16 V HA -0.007 4.113 4.120 0.001 0.000 0.304 16 V C 1.667 177.753 176.094 -0.013 0.000 1.040 16 V CA 0.699 62.986 62.300 -0.022 0.000 1.149 16 V CB 0.042 31.845 31.823 -0.033 0.000 0.914 16 V HN 0.700 nan 8.190 nan 0.000 0.487 17 A N 5.311 128.127 122.820 -0.007 0.000 2.240 17 A HA -0.058 4.263 4.320 0.001 0.000 0.199 17 A C 1.902 179.488 177.584 0.003 0.000 1.172 17 A CA 1.599 53.635 52.037 -0.002 0.000 0.807 17 A CB -1.247 17.754 19.000 0.002 0.000 0.830 17 A HN 1.214 nan 8.150 nan 0.000 0.527 18 G N -0.535 108.272 108.800 0.011 0.000 3.474 18 G HA2 0.483 4.443 3.960 0.001 0.000 0.269 18 G HA3 0.483 4.443 3.960 0.001 0.000 0.269 18 G C 0.357 175.269 174.900 0.021 0.000 1.339 18 G CA 0.520 45.629 45.100 0.015 0.000 1.258 18 G HN 0.911 nan 8.290 nan 0.000 0.560 19 A N 0.931 123.761 122.820 0.017 0.000 2.483 19 A HA 0.525 4.846 4.320 0.001 0.000 0.238 19 A C -1.713 175.878 177.584 0.011 0.000 1.070 19 A CA -0.678 51.370 52.037 0.019 0.000 0.770 19 A CB 0.255 19.265 19.000 0.016 0.000 1.008 19 A HN 0.306 nan 8.150 nan 0.000 0.497 20 P HA 0.046 nan 4.420 nan 0.000 0.270 20 P C 0.941 178.238 177.300 -0.006 0.000 1.223 20 P CA -0.403 62.681 63.100 -0.027 0.000 0.785 20 P CB 0.470 32.111 31.700 -0.099 0.000 0.923 21 Q N 0.364 120.161 119.800 -0.005 0.000 2.014 21 Q HA -0.082 4.259 4.340 0.001 0.000 0.207 21 Q C 0.028 176.041 176.000 0.021 0.000 0.993 21 Q CA 1.671 57.479 55.803 0.008 0.000 0.850 21 Q CB -0.192 28.545 28.738 -0.001 0.000 0.916 21 Q HN 0.259 nan 8.270 nan 0.000 0.417 22 V N 1.567 121.484 119.914 0.005 0.000 2.444 22 V HA 0.319 4.439 4.120 0.001 0.000 0.294 22 V C -0.753 175.331 176.094 -0.016 0.000 1.022 22 V CA -0.672 61.640 62.300 0.020 0.000 0.850 22 V CB 1.637 33.469 31.823 0.015 0.000 0.992 22 V HN 0.195 nan 8.190 nan 0.000 0.426 23 L N 4.489 125.724 121.223 0.021 0.000 2.381 23 L HA 0.675 5.016 4.340 0.001 0.000 0.274 23 L C -0.490 176.379 176.870 -0.002 0.000 0.988 23 L CA -0.069 54.709 54.840 -0.104 0.000 0.824 23 L CB 1.800 43.759 42.059 -0.166 0.000 1.263 23 L HN 0.804 nan 8.230 nan 0.000 0.410 24 E N 3.785 123.909 120.200 -0.127 0.000 2.183 24 E HA 0.515 4.865 4.350 0.001 0.000 0.271 24 E C -1.699 174.857 176.600 -0.073 0.000 0.919 24 E CA -0.578 55.843 56.400 0.035 0.000 0.781 24 E CB 1.136 30.879 29.700 0.073 0.000 1.140 24 E HN 0.521 nan 8.360 nan 0.000 0.402 25 F N 4.295 124.423 119.950 0.296 0.000 2.508 25 F HA 0.573 5.101 4.527 0.001 0.000 0.325 25 F C -0.268 175.683 175.800 0.250 0.000 1.090 25 F CA -0.611 57.551 58.000 0.270 0.000 0.945 25 F CB 1.236 40.386 39.000 0.250 0.000 1.156 25 F HN 0.448 nan 8.300 nan 0.000 0.463 26 F N -0.235 119.716 119.950 0.002 0.000 2.831 26 F HA 0.792 5.320 4.527 0.001 0.000 0.318 26 F C -1.283 174.203 175.800 -0.523 0.000 1.174 26 F CA -1.417 56.467 58.000 -0.194 0.000 0.918 26 F CB 1.390 40.265 39.000 -0.208 0.000 1.364 26 F HN 0.347 nan 8.300 nan 0.000 0.475 27 S N 0.086 115.300 115.700 -0.809 0.000 2.546 27 S HA 0.563 5.034 4.470 0.001 0.000 0.274 27 S C -0.484 173.838 174.600 -0.463 0.000 1.121 27 S CA -0.537 57.040 58.200 -1.039 0.000 0.887 27 S CB 0.839 63.725 63.200 -0.523 0.000 1.094 27 S HN 0.587 nan 8.310 nan 0.000 0.474 28 F N 2.125 122.001 119.950 -0.124 0.000 2.604 28 F HA 0.246 4.774 4.527 0.001 0.000 0.298 28 F C 1.149 176.876 175.800 -0.122 0.000 1.131 28 F CA 0.471 58.285 58.000 -0.310 0.000 1.457 28 F CB -0.205 38.541 39.000 -0.424 0.000 1.095 28 F HN 0.589 nan 8.300 nan 0.000 0.574 29 F N -1.309 118.737 119.950 0.160 0.000 2.664 29 F HA 0.105 4.633 4.527 0.001 0.000 0.296 29 F C 1.490 177.386 175.800 0.159 0.000 1.125 29 F CA -0.324 57.765 58.000 0.148 0.000 1.444 29 F CB -0.302 38.747 39.000 0.082 0.000 1.114 29 F HN -0.171 nan 8.300 nan 0.000 0.576 30 C N 3.762 123.248 119.300 0.311 0.000 2.520 30 C HA 0.199 4.659 4.460 0.001 0.000 0.369 30 C C -0.831 174.325 174.990 0.277 0.000 1.244 30 C CA -1.969 57.195 59.018 0.244 0.000 1.677 30 C CB -0.076 27.757 27.740 0.155 0.000 2.324 30 C HN 0.161 nan 8.230 nan 0.000 0.557 31 P HA -0.175 nan 4.420 nan 0.000 0.215 31 P C 1.339 178.728 177.300 0.149 0.000 1.157 31 P CA 1.656 64.882 63.100 0.210 0.000 0.874 31 P CB -0.093 31.702 31.700 0.158 0.000 0.790 32 H N -1.151 117.912 119.070 -0.011 0.000 2.423 32 H HA -0.076 4.481 4.556 0.001 0.000 0.297 32 H C 1.639 176.839 175.328 -0.212 0.000 1.075 32 H CA 1.084 57.060 56.048 -0.120 0.000 1.342 32 H CB -0.902 28.753 29.762 -0.179 0.000 1.395 32 H HN 0.069 nan 8.280 nan 0.000 0.530 33 C N -0.314 118.900 119.300 -0.144 0.000 2.440 33 C HA -0.118 4.343 4.460 0.001 0.000 0.278 33 C C 2.467 177.334 174.990 -0.205 0.000 1.295 33 C CA 0.789 59.738 59.018 -0.115 0.000 1.738 33 C CB -1.234 26.640 27.740 0.224 0.000 1.987 33 C HN 0.634 nan 8.230 nan 0.000 0.492 34 Y N 2.228 122.207 120.300 -0.534 0.000 2.181 34 Y HA -0.182 4.368 4.550 0.001 0.000 0.288 34 Y C 2.597 178.170 175.900 -0.545 0.000 1.146 34 Y CA 2.094 59.567 58.100 -1.044 0.000 1.164 34 Y CB -1.119 36.996 38.460 -0.576 0.000 0.982 34 Y HN 0.363 nan 8.280 nan 0.000 0.515 35 Q N -0.338 119.305 119.800 -0.263 0.000 2.050 35 Q HA -0.190 4.151 4.340 0.001 0.000 0.202 35 Q C 2.079 177.988 176.000 -0.151 0.000 0.980 35 Q CA 2.039 57.695 55.803 -0.245 0.000 0.840 35 Q CB -0.847 27.804 28.738 -0.146 0.000 0.898 35 Q HN 0.338 nan 8.270 nan 0.000 0.424 36 F N 0.548 120.254 119.950 -0.407 0.000 2.126 36 F HA -0.143 4.385 4.527 0.001 0.000 0.299 36 F C 2.262 177.871 175.800 -0.318 0.000 1.096 36 F CA 1.677 59.467 58.000 -0.351 0.000 1.255 36 F CB -0.612 38.200 39.000 -0.314 0.000 0.997 36 F HN 0.241 nan 8.300 nan 0.000 0.479 37 E N -0.189 119.936 120.200 -0.124 0.000 2.021 37 E HA -0.112 4.239 4.350 0.001 0.000 0.189 37 E C 2.244 178.667 176.600 -0.295 0.000 0.980 37 E CA 1.143 57.445 56.400 -0.163 0.000 0.803 37 E CB -0.150 29.475 29.700 -0.125 0.000 0.766 37 E HN 0.076 nan 8.360 nan 0.000 0.449 38 E N -0.439 119.598 120.200 -0.271 0.000 2.112 38 E HA -0.050 4.301 4.350 0.001 0.000 0.190 38 E C 2.001 178.315 176.600 -0.476 0.000 0.979 38 E CA 0.732 56.966 56.400 -0.277 0.000 0.814 38 E CB 0.273 29.908 29.700 -0.108 0.000 0.762 38 E HN 0.142 nan 8.360 nan 0.000 0.460 39 V N 0.255 119.907 119.914 -0.437 0.000 2.581 39 V HA -0.086 4.035 4.120 0.001 0.000 0.240 39 V C 1.984 177.891 176.094 -0.313 0.000 1.054 39 V CA 0.597 62.712 62.300 -0.308 0.000 1.076 39 V CB -0.017 31.691 31.823 -0.193 0.000 0.748 39 V HN 0.122 nan 8.190 nan 0.000 0.474 40 L N -0.634 120.397 121.223 -0.320 0.000 2.307 40 L HA 0.214 4.555 4.340 0.001 0.000 0.211 40 L C 0.930 177.704 176.870 -0.161 0.000 1.099 40 L CA 1.017 55.738 54.840 -0.199 0.000 0.816 40 L CB -1.385 40.546 42.059 -0.213 0.000 0.952 40 L HN 0.536 nan 8.230 nan 0.000 0.455 41 H N -2.250 116.739 119.070 -0.136 0.000 2.770 41 H HA -0.180 4.377 4.556 0.001 0.000 0.309 41 H C 1.565 176.782 175.328 -0.185 0.000 1.206 41 H CA 0.269 56.244 56.048 -0.122 0.000 1.147 41 H CB -1.366 28.349 29.762 -0.078 0.000 1.422 41 H HN 0.093 nan 8.280 nan 0.000 0.420 42 I N -0.482 119.926 120.570 -0.270 0.000 2.118 42 I HA -0.318 3.853 4.170 0.001 0.000 0.241 42 I C 2.254 178.238 176.117 -0.222 0.000 1.070 42 I CA 2.087 63.131 61.300 -0.426 0.000 1.327 42 I CB -0.947 36.488 38.000 -0.942 0.000 1.034 42 I HN 0.431 nan 8.210 nan 0.000 0.405 43 S N 0.603 116.226 115.700 -0.129 0.000 2.370 43 S HA -0.188 4.282 4.470 0.001 0.000 0.226 43 S C 1.575 176.165 174.600 -0.018 0.000 1.033 43 S CA 1.412 59.586 58.200 -0.043 0.000 1.011 43 S CB -0.308 62.883 63.200 -0.016 0.000 0.852 43 S HN 0.453 nan 8.310 nan 0.000 0.457 44 D N 1.513 121.912 120.400 -0.002 0.000 2.117 44 D HA -0.033 4.608 4.640 0.001 0.000 0.198 44 D C 1.805 178.096 176.300 -0.016 0.000 0.982 44 D CA 0.755 54.756 54.000 0.002 0.000 0.828 44 D CB -0.520 40.288 40.800 0.013 0.000 0.967 44 D HN 0.313 nan 8.370 nan 0.000 0.464 45 N N 0.565 119.248 118.700 -0.030 0.000 2.166 45 N HA -0.099 4.642 4.740 0.001 0.000 0.186 45 N C 2.022 177.513 175.510 -0.031 0.000 1.019 45 N CA 0.482 53.508 53.050 -0.039 0.000 0.856 45 N CB 0.065 38.514 38.487 -0.062 0.000 0.993 45 N HN 0.067 nan 8.380 nan 0.000 0.426 46 V N 1.997 121.896 119.914 -0.026 0.000 2.307 46 V HA -0.239 3.882 4.120 0.001 0.000 0.245 46 V C 2.511 178.603 176.094 -0.003 0.000 1.045 46 V CA 1.666 63.967 62.300 0.002 0.000 1.024 46 V CB -0.442 31.403 31.823 0.037 0.000 0.651 46 V HN 0.303 nan 8.190 nan 0.000 0.449 47 K N 1.204 121.601 120.400 -0.004 0.000 2.063 47 K HA -0.222 4.098 4.320 0.001 0.000 0.208 47 K C 1.974 178.569 176.600 -0.009 0.000 1.048 47 K CA 1.884 58.169 56.287 -0.004 0.000 0.928 47 K CB -0.479 32.022 32.500 0.001 0.000 0.713 47 K HN 0.366 nan 8.250 nan 0.000 0.442 48 K N 0.272 120.665 120.400 -0.012 0.000 2.103 48 K HA -0.106 4.215 4.320 0.001 0.000 0.207 48 K C 1.835 178.427 176.600 -0.013 0.000 1.048 48 K CA 1.733 58.011 56.287 -0.014 0.000 0.930 48 K CB -0.058 32.431 32.500 -0.018 0.000 0.716 48 K HN 0.200 nan 8.250 nan 0.000 0.444 49 K N 0.390 120.782 120.400 -0.014 0.000 2.404 49 K HA 0.151 4.471 4.320 0.001 0.000 0.194 49 K C 0.169 176.758 176.600 -0.018 0.000 1.023 49 K CA -0.123 56.155 56.287 -0.015 0.000 1.094 49 K CB 0.292 32.783 32.500 -0.015 0.000 0.841 49 K HN 0.049 nan 8.250 nan 0.000 0.523 50 L N 3.729 124.942 121.223 -0.017 0.000 2.416 50 L HA 0.124 4.465 4.340 0.001 0.000 0.272 50 L C -1.751 175.107 176.870 -0.020 0.000 1.161 50 L CA -1.709 53.118 54.840 -0.021 0.000 0.845 50 L CB 0.151 42.200 42.059 -0.016 0.000 1.119 50 L HN -0.014 nan 8.230 nan 0.000 0.464 51 P HA 0.049 nan 4.420 nan 0.000 0.273 51 P C -0.760 176.529 177.300 -0.017 0.000 1.250 51 P CA -0.517 62.570 63.100 -0.021 0.000 0.793 51 P CB 0.505 32.188 31.700 -0.028 0.000 1.011 52 E N -0.342 119.849 120.200 -0.014 0.000 2.417 52 E HA 0.258 4.609 4.350 0.001 0.000 0.261 52 E C 0.994 177.587 176.600 -0.011 0.000 1.000 52 E CA 0.777 57.171 56.400 -0.011 0.000 0.919 52 E CB -0.404 29.290 29.700 -0.009 0.000 0.955 52 E HN 0.808 nan 8.360 nan 0.000 0.455 53 G N 2.096 110.891 108.800 -0.009 0.000 2.141 53 G HA2 -0.249 3.711 3.960 0.001 0.000 0.231 53 G HA3 -0.249 3.711 3.960 0.001 0.000 0.231 53 G C 0.026 174.921 174.900 -0.009 0.000 0.984 53 G CA -0.071 45.025 45.100 -0.008 0.000 0.660 53 G HN 0.411 nan 8.290 nan 0.000 0.525 54 V N 1.310 121.217 119.914 -0.011 0.000 2.334 54 V HA 0.573 4.693 4.120 0.001 0.000 0.281 54 V C 0.469 176.557 176.094 -0.009 0.000 1.016 54 V CA -0.642 61.651 62.300 -0.012 0.000 0.832 54 V CB 1.575 33.388 31.823 -0.017 0.000 0.999 54 V HN 0.386 nan 8.190 nan 0.000 0.439 55 K N 4.842 125.237 120.400 -0.008 0.000 2.118 55 K HA 0.735 5.056 4.320 0.001 0.000 0.254 55 K C -0.745 175.848 176.600 -0.012 0.000 0.961 55 K CA -0.769 55.514 56.287 -0.007 0.000 0.876 55 K CB 1.492 33.989 32.500 -0.005 0.000 1.077 55 K HN 0.605 nan 8.250 nan 0.000 0.440 56 M N 1.780 121.375 119.600 -0.009 0.000 2.363 56 M HA 0.274 4.755 4.480 0.001 0.000 0.343 56 M C -0.681 175.599 176.300 -0.033 0.000 1.165 56 M CA -0.569 54.722 55.300 -0.016 0.000 1.046 56 M CB 2.148 34.750 32.600 0.002 0.000 1.648 56 M HN 0.516 nan 8.290 nan 0.000 0.452 57 T N 2.237 116.737 114.554 -0.090 0.000 2.824 57 T HA 0.427 4.778 4.350 0.001 0.000 0.282 57 T C -0.852 173.729 174.700 -0.197 0.000 0.993 57 T CA -0.825 61.176 62.100 -0.166 0.000 0.967 57 T CB 1.733 70.400 68.868 -0.335 0.000 0.960 57 T HN 0.516 nan 8.240 nan 0.000 0.441 58 K N 2.596 122.986 120.400 -0.017 0.000 2.376 58 K HA 0.554 4.875 4.320 0.001 0.000 0.257 58 K C -1.638 175.244 176.600 0.470 0.000 0.939 58 K CA -0.681 55.678 56.287 0.120 0.000 0.809 58 K CB 0.959 33.571 32.500 0.187 0.000 1.121 58 K HN 0.432 nan 8.250 nan 0.000 0.425 59 Y N 1.441 121.858 120.300 0.195 0.000 2.485 59 Y HA 0.293 4.844 4.550 0.001 0.000 0.345 59 Y C 0.119 176.100 175.900 0.135 0.000 0.998 59 Y CA -1.240 57.005 58.100 0.242 0.000 1.059 59 Y CB 1.345 39.793 38.460 -0.019 0.000 1.234 59 Y HN 0.564 nan 8.280 nan 0.000 0.461 60 H N 1.966 121.071 119.070 0.060 0.000 2.483 60 H HA 0.646 5.202 4.556 0.001 0.000 0.338 60 H C -0.968 174.255 175.328 -0.175 0.000 1.152 60 H CA -0.487 55.257 56.048 -0.508 0.000 1.264 60 H CB 1.918 31.341 29.762 -0.566 0.000 1.510 60 H HN 0.546 nan 8.280 nan 0.000 0.530 61 V N 1.942 121.451 119.914 -0.673 0.000 2.919 61 V HA 0.317 4.437 4.120 0.001 0.000 0.316 61 V C 0.252 176.100 176.094 -0.411 0.000 1.077 61 V CA -0.950 61.079 62.300 -0.453 0.000 0.977 61 V CB 1.924 33.281 31.823 -0.777 0.000 1.039 61 V HN 0.735 nan 8.190 nan 0.000 0.441 62 N N 1.564 120.133 118.700 -0.218 0.000 2.424 62 N HA 0.061 4.801 4.740 0.001 0.000 0.178 62 N C 1.100 176.559 175.510 -0.086 0.000 1.060 62 N CA 1.207 54.213 53.050 -0.074 0.000 0.901 62 N CB -0.326 38.175 38.487 0.023 0.000 0.979 62 N HN 0.947 nan 8.380 nan 0.000 0.451 63 F N -0.261 119.654 119.950 -0.059 0.000 2.805 63 F HA 0.329 4.856 4.527 0.001 0.000 0.301 63 F C 0.316 176.064 175.800 -0.086 0.000 1.196 63 F CA -0.209 57.750 58.000 -0.069 0.000 1.439 63 F CB -0.604 38.355 39.000 -0.068 0.000 1.117 63 F HN -0.199 nan 8.300 nan 0.000 0.581 64 M N 0.159 119.681 119.600 -0.129 0.000 2.530 64 M HA 0.547 5.027 4.480 0.001 0.000 0.307 64 M C 0.834 176.895 176.300 -0.399 0.000 1.161 64 M CA -0.309 54.903 55.300 -0.147 0.000 0.903 64 M CB 2.145 34.695 32.600 -0.082 0.000 1.711 64 M HN 0.146 nan 8.290 nan 0.000 0.451 65 G N 1.095 109.454 108.800 -0.736 0.000 2.143 65 G HA2 -0.036 3.925 3.960 0.001 0.000 0.249 65 G HA3 -0.036 3.925 3.960 0.001 0.000 0.249 65 G C 0.555 175.108 174.900 -0.578 0.000 0.981 65 G CA 0.365 44.623 45.100 -1.403 0.000 0.665 65 G HN 1.532 nan 8.290 nan 0.000 0.528 66 G N 0.246 108.870 108.800 -0.292 0.000 2.611 66 G HA2 -0.352 3.608 3.960 0.001 0.000 0.301 66 G HA3 -0.352 3.608 3.960 0.001 0.000 0.301 66 G C 0.825 175.686 174.900 -0.066 0.000 1.233 66 G CA 1.042 46.065 45.100 -0.130 0.000 0.993 66 G HN 0.702 nan 8.290 nan 0.000 0.553 67 D N 0.281 120.667 120.400 -0.022 0.000 2.219 67 D HA 0.012 4.653 4.640 0.001 0.000 0.205 67 D C 2.540 178.879 176.300 0.065 0.000 0.970 67 D CA 0.838 54.852 54.000 0.024 0.000 0.851 67 D CB -0.032 40.787 40.800 0.032 0.000 0.943 67 D HN 0.280 nan 8.370 nan 0.000 0.488 68 L N 0.712 121.982 121.223 0.078 0.000 2.141 68 L HA -0.046 4.295 4.340 0.001 0.000 0.209 68 L C 2.285 179.306 176.870 0.252 0.000 1.094 68 L CA 1.101 56.051 54.840 0.185 0.000 0.763 68 L CB -0.446 41.784 42.059 0.285 0.000 0.908 68 L HN 0.051 nan 8.230 nan 0.000 0.437 69 G N -0.304 108.606 108.800 0.182 0.000 2.450 69 G HA2 -0.324 3.637 3.960 0.001 0.000 0.220 69 G HA3 -0.324 3.637 3.960 0.001 0.000 0.220 69 G C 1.633 176.653 174.900 0.200 0.000 1.130 69 G CA 0.788 46.039 45.100 0.251 0.000 0.760 69 G HN 0.237 nan 8.290 nan 0.000 0.557 70 K N 0.329 120.802 120.400 0.122 0.000 2.097 70 K HA -0.027 4.294 4.320 0.001 0.000 0.205 70 K C 2.017 178.676 176.600 0.098 0.000 1.050 70 K CA 1.263 57.603 56.287 0.089 0.000 0.938 70 K CB 0.010 32.546 32.500 0.060 0.000 0.718 70 K HN 0.110 nan 8.250 nan 0.000 0.442 71 D N 0.236 120.733 120.400 0.161 0.000 2.144 71 D HA -0.120 4.521 4.640 0.001 0.000 0.200 71 D C 1.789 178.233 176.300 0.241 0.000 0.978 71 D CA 0.899 55.057 54.000 0.263 0.000 0.833 71 D CB 0.031 41.020 40.800 0.314 0.000 0.961 71 D HN 0.191 nan 8.370 nan 0.000 0.470 72 L N 0.654 121.970 121.223 0.155 0.000 2.141 72 L HA -0.122 4.219 4.340 0.001 0.000 0.209 72 L C 2.422 179.177 176.870 -0.192 0.000 1.094 72 L CA 0.963 55.807 54.840 0.007 0.000 0.763 72 L CB -0.349 41.704 42.059 -0.009 0.000 0.908 72 L HN -0.002 nan 8.230 nan 0.000 0.437 73 T N -1.419 113.079 114.554 -0.093 0.000 2.821 73 T HA -0.254 4.096 4.350 0.001 0.000 0.267 73 T C 1.815 176.526 174.700 0.018 0.000 1.046 73 T CA 1.264 63.382 62.100 0.031 0.000 1.139 73 T CB -0.060 68.894 68.868 0.143 0.000 0.871 73 T HN 0.334 nan 8.240 nan 0.000 0.454 74 Q N 0.523 120.271 119.800 -0.087 0.000 2.119 74 Q HA 0.019 4.360 4.340 0.001 0.000 0.201 74 Q C 2.423 178.293 176.000 -0.216 0.000 0.972 74 Q CA 1.231 56.831 55.803 -0.337 0.000 0.847 74 Q CB -0.254 28.009 28.738 -0.792 0.000 0.903 74 Q HN 0.526 nan 8.270 nan 0.000 0.433 75 A N 0.471 123.368 122.820 0.130 0.000 1.969 75 A HA -0.188 4.132 4.320 0.001 0.000 0.218 75 A C 1.811 179.626 177.584 0.385 0.000 1.169 75 A CA 1.030 53.282 52.037 0.359 0.000 0.635 75 A CB -1.219 18.079 19.000 0.497 0.000 0.810 75 A HN 0.808 nan 8.150 nan 0.000 0.445 76 W N 0.607 121.997 121.300 0.150 0.000 2.388 76 W HA -0.121 4.539 4.660 0.001 0.000 0.294 76 W C 2.219 178.833 176.519 0.157 0.000 1.212 76 W CA 1.346 58.828 57.345 0.229 0.000 1.271 76 W CB -0.056 29.533 29.460 0.214 0.000 1.126 76 W HN 0.432 nan 8.180 nan 0.000 0.535 77 A N 0.281 123.107 122.820 0.011 0.000 1.933 77 A HA -0.171 4.149 4.320 0.001 0.000 0.218 77 A C 2.010 179.489 177.584 -0.175 0.000 1.175 77 A CA 2.044 53.993 52.037 -0.146 0.000 0.628 77 A CB -1.092 17.804 19.000 -0.173 0.000 0.814 77 A HN 0.128 nan 8.150 nan 0.000 0.444 78 V N -0.085 119.752 119.914 -0.129 0.000 2.295 78 V HA -0.256 3.865 4.120 0.001 0.000 0.246 78 V C 3.074 179.168 176.094 -0.000 0.000 1.049 78 V CA 1.933 64.157 62.300 -0.127 0.000 1.024 78 V CB -1.350 30.311 31.823 -0.271 0.000 0.648 78 V HN 0.613 nan 8.190 nan 0.000 0.447 79 A N -0.415 122.475 122.820 0.117 0.000 1.917 79 A HA -0.283 4.038 4.320 0.001 0.000 0.219 79 A C 2.251 179.712 177.584 -0.206 0.000 1.182 79 A CA 2.508 54.579 52.037 0.056 0.000 0.633 79 A CB -0.506 18.446 19.000 -0.080 0.000 0.819 79 A HN 0.525 nan 8.150 nan 0.000 0.448 80 M N -0.866 118.508 119.600 -0.377 0.000 2.099 80 M HA -0.092 4.389 4.480 0.001 0.000 0.262 80 M C 2.587 178.799 176.300 -0.146 0.000 1.067 80 M CA 1.351 56.470 55.300 -0.302 0.000 1.124 80 M CB -0.473 31.939 32.600 -0.313 0.000 1.353 80 M HN 0.466 nan 8.290 nan 0.000 0.410 81 A N 0.528 123.273 122.820 -0.125 0.000 1.933 81 A HA -0.107 4.214 4.320 0.001 0.000 0.218 81 A C 2.010 179.568 177.584 -0.043 0.000 1.175 81 A CA 1.415 53.403 52.037 -0.082 0.000 0.628 81 A CB -0.841 18.102 19.000 -0.096 0.000 0.814 81 A HN 0.489 nan 8.150 nan 0.000 0.444 82 L N -1.235 119.977 121.223 -0.018 0.000 2.558 82 L HA 0.191 4.531 4.340 0.001 0.000 0.225 82 L C 1.575 178.454 176.870 0.015 0.000 1.128 82 L CA 0.410 55.264 54.840 0.024 0.000 0.868 82 L CB -0.306 41.809 42.059 0.093 0.000 1.006 82 L HN 0.563 nan 8.230 nan 0.000 0.454 83 G N 1.056 109.843 108.800 -0.020 0.000 2.249 83 G HA2 -0.262 3.699 3.960 0.001 0.000 0.273 83 G HA3 -0.262 3.699 3.960 0.001 0.000 0.273 83 G C 0.586 175.480 174.900 -0.009 0.000 1.036 83 G CA 0.465 45.550 45.100 -0.025 0.000 0.824 83 G HN 0.363 nan 8.290 nan 0.000 0.504 84 V N -3.464 116.447 119.914 -0.005 0.000 3.121 84 V HA 0.473 4.593 4.120 0.001 0.000 0.344 84 V C 1.649 177.731 176.094 -0.020 0.000 1.390 84 V CA 0.862 63.163 62.300 0.001 0.000 1.177 84 V CB 0.262 32.101 31.823 0.027 0.000 1.163 84 V HN 0.284 nan 8.190 nan 0.000 0.484 85 E N 1.068 121.245 120.200 -0.039 0.000 2.086 85 E HA -0.239 4.112 4.350 0.001 0.000 0.200 85 E C 1.666 178.357 176.600 0.153 0.000 1.012 85 E CA 2.226 58.642 56.400 0.026 0.000 0.812 85 E CB -0.206 29.502 29.700 0.013 0.000 0.743 85 E HN 0.614 nan 8.360 nan 0.000 0.453 86 D N -0.172 120.288 120.400 0.099 0.000 2.310 86 D HA -0.100 4.541 4.640 0.001 0.000 0.212 86 D C 1.477 177.817 176.300 0.068 0.000 0.965 86 D CA 0.707 54.766 54.000 0.098 0.000 0.879 86 D CB 0.128 40.970 40.800 0.069 0.000 0.921 86 D HN 0.087 nan 8.370 nan 0.000 0.510 87 K N 0.428 120.843 120.400 0.026 0.000 2.262 87 K HA 0.010 4.331 4.320 0.001 0.000 0.200 87 K C 2.026 178.592 176.600 -0.056 0.000 1.049 87 K CA 0.398 56.676 56.287 -0.015 0.000 0.979 87 K CB 0.313 32.788 32.500 -0.042 0.000 0.773 87 K HN 0.213 nan 8.250 nan 0.000 0.474 88 V N -2.650 117.221 119.914 -0.071 0.000 3.645 88 V HA 0.103 4.224 4.120 0.001 0.000 0.275 88 V C 1.766 177.860 176.094 0.001 0.000 1.356 88 V CA 0.303 62.507 62.300 -0.160 0.000 1.051 88 V CB -0.046 31.469 31.823 -0.513 0.000 0.828 88 V HN -0.057 nan 8.190 nan 0.000 0.441 89 T N 1.895 116.580 114.554 0.218 0.000 2.622 89 T HA -0.176 4.174 4.350 0.001 0.000 0.266 89 T C 1.949 176.860 174.700 0.352 0.000 1.047 89 T CA 2.381 64.715 62.100 0.390 0.000 1.159 89 T CB -0.366 68.750 68.868 0.413 0.000 0.863 89 T HN 0.373 nan 8.240 nan 0.000 0.422 90 V N 2.244 122.322 119.914 0.272 0.000 2.358 90 V HA -0.081 4.040 4.120 0.001 0.000 0.246 90 V C -0.538 175.626 176.094 0.116 0.000 1.047 90 V CA 1.575 64.031 62.300 0.259 0.000 1.035 90 V CB -1.526 30.421 31.823 0.205 0.000 0.658 90 V HN 0.356 nan 8.190 nan 0.000 0.452 91 P HA -0.142 nan 4.420 nan 0.000 0.216 91 P C 1.915 179.126 177.300 -0.147 0.000 1.150 91 P CA 1.456 64.521 63.100 -0.058 0.000 0.837 91 P CB -0.025 31.616 31.700 -0.098 0.000 0.786 92 L N -3.100 117.958 121.223 -0.274 0.000 2.109 92 L HA -0.130 4.211 4.340 0.001 0.000 0.207 92 L C 2.298 178.887 176.870 -0.470 0.000 1.086 92 L CA 1.169 55.668 54.840 -0.568 0.000 0.760 92 L CB -0.735 40.588 42.059 -1.226 0.000 0.910 92 L HN -0.093 nan 8.230 nan 0.000 0.437 93 F N 0.702 120.508 119.950 -0.239 0.000 2.102 93 F HA -0.208 4.320 4.527 0.001 0.000 0.298 93 F C 2.569 178.067 175.800 -0.503 0.000 1.105 93 F CA 1.471 59.280 58.000 -0.318 0.000 1.239 93 F CB -0.377 38.280 39.000 -0.571 0.000 0.991 93 F HN 0.085 nan 8.300 nan 0.000 0.474 94 E N -0.622 119.497 120.200 -0.134 0.000 2.106 94 E HA -0.139 4.212 4.350 0.001 0.000 0.192 94 E C 2.557 179.129 176.600 -0.047 0.000 0.984 94 E CA 0.931 57.305 56.400 -0.044 0.000 0.806 94 E CB -0.643 29.081 29.700 0.039 0.000 0.750 94 E HN 0.471 nan 8.360 nan 0.000 0.458 95 G N 0.964 109.704 108.800 -0.099 0.000 2.418 95 G HA2 -0.218 3.743 3.960 0.001 0.000 0.217 95 G HA3 -0.218 3.743 3.960 0.001 0.000 0.217 95 G C 1.734 176.562 174.900 -0.119 0.000 1.158 95 G CA 0.700 45.737 45.100 -0.105 0.000 0.771 95 G HN 0.109 nan 8.290 nan 0.000 0.545 96 V N 0.110 119.911 119.914 -0.188 0.000 2.302 96 V HA -0.128 3.992 4.120 0.001 0.000 0.243 96 V C 2.757 178.773 176.094 -0.131 0.000 1.036 96 V CA 2.087 64.235 62.300 -0.252 0.000 1.020 96 V CB -0.379 31.143 31.823 -0.501 0.000 0.657 96 V HN 0.391 nan 8.190 nan 0.000 0.453 97 Q N -0.825 118.942 119.800 -0.055 0.000 2.324 97 Q HA 0.005 4.345 4.340 0.001 0.000 0.207 97 Q C 2.161 178.236 176.000 0.125 0.000 0.928 97 Q CA 0.651 56.498 55.803 0.074 0.000 0.890 97 Q CB 0.255 29.104 28.738 0.185 0.000 1.001 97 Q HN 0.512 nan 8.270 nan 0.000 0.517 98 K N 0.518 120.992 120.400 0.125 0.000 2.107 98 K HA -0.041 4.280 4.320 0.001 0.000 0.211 98 K C 2.091 178.736 176.600 0.075 0.000 1.024 98 K CA 1.576 57.945 56.287 0.137 0.000 0.953 98 K CB 0.050 32.665 32.500 0.192 0.000 0.831 98 K HN 0.161 nan 8.250 nan 0.000 0.454 99 T N -1.192 113.391 114.554 0.049 0.000 3.085 99 T HA -0.004 4.346 4.350 0.001 0.000 0.263 99 T C 0.300 175.011 174.700 0.017 0.000 1.127 99 T CA 0.362 62.479 62.100 0.029 0.000 1.103 99 T CB -0.106 68.771 68.868 0.016 0.000 0.921 99 T HN 0.353 nan 8.240 nan 0.000 0.510 100 Q N 1.238 121.045 119.800 0.011 0.000 2.451 100 Q HA -0.156 4.184 4.340 0.001 0.000 0.305 100 Q C 0.818 176.816 176.000 -0.003 0.000 1.345 100 Q CA 0.992 56.799 55.803 0.006 0.000 0.854 100 Q CB -2.051 26.704 28.738 0.029 0.000 1.162 100 Q HN 0.872 nan 8.270 nan 0.000 0.440 101 T N -3.719 110.823 114.554 -0.021 0.000 3.069 101 T HA 0.353 4.703 4.350 0.001 0.000 0.252 101 T C 0.590 175.268 174.700 -0.035 0.000 1.053 101 T CA -0.140 61.946 62.100 -0.024 0.000 0.964 101 T CB 0.355 69.206 68.868 -0.028 0.000 1.005 101 T HN 0.332 nan 8.240 nan 0.000 0.532 102 I N 2.365 122.906 120.570 -0.047 0.000 2.359 102 I HA 0.472 4.643 4.170 0.001 0.000 0.284 102 I C 0.570 176.682 176.117 -0.009 0.000 1.018 102 I CA -0.870 60.399 61.300 -0.051 0.000 1.173 102 I CB 1.254 39.191 38.000 -0.105 0.000 1.326 102 I HN -0.059 nan 8.210 nan 0.000 0.462 103 R N 3.297 123.807 120.500 0.018 0.000 2.531 103 R HA 0.281 4.621 4.340 0.001 0.000 0.316 103 R C -0.062 176.277 176.300 0.064 0.000 0.955 103 R CA 0.007 56.141 56.100 0.056 0.000 1.120 103 R CB 0.723 31.047 30.300 0.041 0.000 1.361 103 R HN 0.690 nan 8.270 nan 0.000 0.534 104 S N -2.139 113.587 115.700 0.043 0.000 2.615 104 S HA 0.517 4.987 4.470 0.001 0.000 0.268 104 S C 0.613 175.222 174.600 0.016 0.000 1.146 104 S CA -0.215 58.009 58.200 0.040 0.000 0.818 104 S CB 1.254 64.466 63.200 0.020 0.000 1.111 104 S HN -0.046 nan 8.310 nan 0.000 0.465 105 A N 1.694 124.523 122.820 0.015 0.000 1.986 105 A HA -0.043 4.278 4.320 0.001 0.000 0.220 105 A C 2.269 179.775 177.584 -0.130 0.000 1.171 105 A CA 2.567 54.585 52.037 -0.032 0.000 0.640 105 A CB -1.670 17.313 19.000 -0.028 0.000 0.811 105 A HN 1.669 nan 8.150 nan 0.000 0.451 106 S N 0.151 115.780 115.700 -0.118 0.000 2.402 106 S HA -0.162 4.309 4.470 0.001 0.000 0.229 106 S C 1.315 175.828 174.600 -0.144 0.000 1.021 106 S CA 1.238 59.348 58.200 -0.151 0.000 0.974 106 S CB -0.443 62.693 63.200 -0.106 0.000 0.800 106 S HN 0.580 nan 8.310 nan 0.000 0.484 107 D N 1.743 122.085 120.400 -0.096 0.000 2.219 107 D HA 0.070 4.711 4.640 0.001 0.000 0.205 107 D C 1.847 178.091 176.300 -0.093 0.000 0.970 107 D CA 0.808 54.758 54.000 -0.084 0.000 0.851 107 D CB -0.242 40.525 40.800 -0.055 0.000 0.943 107 D HN 0.465 nan 8.370 nan 0.000 0.488 108 I N 0.679 121.197 120.570 -0.087 0.000 2.252 108 I HA -0.205 3.966 4.170 0.001 0.000 0.245 108 I C 2.655 178.724 176.117 -0.080 0.000 1.102 108 I CA 0.672 61.957 61.300 -0.025 0.000 1.385 108 I CB -0.175 37.858 38.000 0.055 0.000 1.064 108 I HN -0.126 nan 8.210 nan 0.000 0.414 109 R N 1.248 121.526 120.500 -0.370 0.000 2.096 109 R HA -0.220 4.121 4.340 0.001 0.000 0.240 109 R C 1.880 177.939 176.300 -0.400 0.000 1.139 109 R CA 2.120 57.734 56.100 -0.810 0.000 0.952 109 R CB -0.246 29.623 30.300 -0.719 0.000 0.854 109 R HN 0.321 nan 8.270 nan 0.000 0.436 110 D N -0.192 120.074 120.400 -0.224 0.000 2.182 110 D HA -0.146 4.495 4.640 0.001 0.000 0.201 110 D C 1.896 178.147 176.300 -0.080 0.000 0.986 110 D CA 1.183 55.103 54.000 -0.133 0.000 0.847 110 D CB -0.087 40.651 40.800 -0.103 0.000 0.942 110 D HN 0.150 nan 8.370 nan 0.000 0.467 111 V N 0.636 120.517 119.914 -0.054 0.000 2.343 111 V HA -0.233 3.888 4.120 0.001 0.000 0.247 111 V C 2.151 178.194 176.094 -0.086 0.000 1.051 111 V CA 1.300 63.554 62.300 -0.077 0.000 1.036 111 V CB -0.528 31.226 31.823 -0.115 0.000 0.654 111 V HN 0.049 nan 8.190 nan 0.000 0.451 112 F N -0.321 119.533 119.950 -0.161 0.000 2.102 112 F HA -0.112 4.416 4.527 0.001 0.000 0.298 112 F C 2.170 177.918 175.800 -0.086 0.000 1.105 112 F CA 1.616 59.558 58.000 -0.096 0.000 1.239 112 F CB -0.561 38.380 39.000 -0.098 0.000 0.991 112 F HN 0.048 nan 8.300 nan 0.000 0.474 113 I N -0.142 120.456 120.570 0.047 0.000 2.286 113 I HA -0.318 3.853 4.170 0.001 0.000 0.248 113 I C 2.205 178.319 176.117 -0.005 0.000 1.115 113 I CA 1.231 62.533 61.300 0.002 0.000 1.392 113 I CB -0.477 37.491 38.000 -0.054 0.000 1.065 113 I HN 0.221 nan 8.210 nan 0.000 0.418 114 N N 0.694 119.380 118.700 -0.025 0.000 2.309 114 N HA -0.096 4.645 4.740 0.001 0.000 0.182 114 N C 1.675 177.168 175.510 -0.028 0.000 1.018 114 N CA 1.210 54.242 53.050 -0.031 0.000 0.876 114 N CB 0.086 38.546 38.487 -0.045 0.000 0.972 114 N HN 0.313 nan 8.380 nan 0.000 0.434 115 A N 0.018 122.818 122.820 -0.033 0.000 2.251 115 A HA 0.319 4.640 4.320 0.001 0.000 0.209 115 A C 1.402 178.985 177.584 -0.002 0.000 1.187 115 A CA 0.920 52.936 52.037 -0.034 0.000 0.823 115 A CB 0.037 18.988 19.000 -0.082 0.000 0.846 115 A HN 0.331 nan 8.150 nan 0.000 0.486 116 G N -1.213 107.596 108.800 0.014 0.000 2.168 116 G HA2 -0.128 3.833 3.960 0.001 0.000 0.197 116 G HA3 -0.128 3.833 3.960 0.001 0.000 0.197 116 G C -0.151 174.779 174.900 0.050 0.000 0.997 116 G CA -0.051 45.064 45.100 0.025 0.000 0.658 116 G HN 0.237 nan 8.290 nan 0.000 0.513 117 I N 1.383 122.002 120.570 0.082 0.000 2.365 117 I HA 0.313 4.484 4.170 0.001 0.000 0.291 117 I C 0.871 177.046 176.117 0.097 0.000 1.004 117 I CA -0.813 60.561 61.300 0.124 0.000 1.311 117 I CB 1.107 39.254 38.000 0.244 0.000 1.401 117 I HN 0.058 nan 8.210 nan 0.000 0.491 118 K N 3.902 124.351 120.400 0.082 0.000 2.401 118 K HA 0.163 4.484 4.320 0.001 0.000 0.278 118 K C 1.341 177.986 176.600 0.076 0.000 1.018 118 K CA 0.042 56.365 56.287 0.059 0.000 0.981 118 K CB 0.760 33.289 32.500 0.049 0.000 0.933 118 K HN 0.830 nan 8.250 nan 0.000 0.477 119 G N 2.805 111.631 108.800 0.042 0.000 2.442 119 G HA2 -0.282 3.678 3.960 0.001 0.000 0.219 119 G HA3 -0.282 3.678 3.960 0.001 0.000 0.219 119 G C 0.999 175.945 174.900 0.077 0.000 1.141 119 G CA 0.829 45.953 45.100 0.040 0.000 0.763 119 G HN 0.646 nan 8.290 nan 0.000 0.554 120 E N 0.217 120.449 120.200 0.054 0.000 2.077 120 E HA -0.051 4.300 4.350 0.001 0.000 0.193 120 E C 2.296 178.932 176.600 0.060 0.000 0.989 120 E CA 1.225 57.653 56.400 0.047 0.000 0.800 120 E CB -0.165 29.554 29.700 0.032 0.000 0.746 120 E HN 0.445 nan 8.360 nan 0.000 0.452 121 E N -0.154 120.088 120.200 0.070 0.000 2.077 121 E HA -0.202 4.149 4.350 0.001 0.000 0.193 121 E C 1.821 178.466 176.600 0.075 0.000 0.989 121 E CA 1.025 57.466 56.400 0.067 0.000 0.800 121 E CB -0.384 29.359 29.700 0.072 0.000 0.746 121 E HN 0.434 nan 8.360 nan 0.000 0.452 122 Y N 1.197 121.485 120.300 -0.019 0.000 2.145 122 Y HA -0.215 4.335 4.550 0.001 0.000 0.286 122 Y C 1.707 177.583 175.900 -0.039 0.000 1.145 122 Y CA 2.316 60.373 58.100 -0.071 0.000 1.148 122 Y CB -0.236 38.140 38.460 -0.139 0.000 0.981 122 Y HN 0.068 nan 8.280 nan 0.000 0.507 123 D N 0.170 120.642 120.400 0.120 0.000 2.144 123 D HA -0.190 4.450 4.640 0.001 0.000 0.199 123 D C 2.244 178.564 176.300 0.034 0.000 0.984 123 D CA 1.490 55.521 54.000 0.052 0.000 0.834 123 D CB -0.612 40.224 40.800 0.059 0.000 0.955 123 D HN 0.507 nan 8.370 nan 0.000 0.465 124 A N 1.003 123.836 122.820 0.021 0.000 1.898 124 A HA 0.037 4.357 4.320 0.001 0.000 0.216 124 A C 2.319 179.898 177.584 -0.009 0.000 1.181 124 A CA 2.011 54.058 52.037 0.017 0.000 0.620 124 A CB -0.680 18.330 19.000 0.017 0.000 0.819 124 A HN 0.227 nan 8.150 nan 0.000 0.442 125 A N -1.066 121.723 122.820 -0.053 0.000 1.877 125 A HA -0.202 4.118 4.320 0.001 0.000 0.216 125 A C 2.119 179.630 177.584 -0.121 0.000 1.186 125 A CA 1.419 53.396 52.037 -0.099 0.000 0.620 125 A CB -1.067 17.845 19.000 -0.147 0.000 0.822 125 A HN 0.838 nan 8.150 nan 0.000 0.443 126 W N 1.234 122.293 121.300 -0.402 0.000 2.305 126 W HA -0.186 4.475 4.660 0.001 0.000 0.308 126 W C 0.874 177.270 176.519 -0.205 0.000 1.226 126 W CA 2.048 59.158 57.345 -0.391 0.000 1.253 126 W CB -0.290 28.884 29.460 -0.476 0.000 1.146 126 W HN 0.390 nan 8.180 nan 0.000 0.507 127 N N 0.907 119.651 118.700 0.075 0.000 2.322 127 N HA -0.059 4.682 4.740 0.001 0.000 0.194 127 N C 0.590 176.093 175.510 -0.013 0.000 1.126 127 N CA 0.700 53.769 53.050 0.031 0.000 0.845 127 N CB 0.172 38.719 38.487 0.101 0.000 0.976 127 N HN -0.009 nan 8.380 nan 0.000 0.475 128 S N -0.187 115.486 115.700 -0.044 0.000 2.600 128 S HA 0.102 4.573 4.470 0.001 0.000 0.265 128 S C 1.022 175.625 174.600 0.004 0.000 1.325 128 S CA -0.657 57.539 58.200 -0.007 0.000 1.002 128 S CB 0.736 63.921 63.200 -0.024 0.000 0.921 128 S HN 0.173 nan 8.310 nan 0.000 0.554 129 F N 1.658 121.564 119.950 -0.073 0.000 2.293 129 F HA 0.090 4.617 4.527 0.001 0.000 0.297 129 F C 1.838 177.592 175.800 -0.077 0.000 1.089 129 F CA 0.880 58.838 58.000 -0.070 0.000 1.377 129 F CB -0.677 38.294 39.000 -0.049 0.000 1.051 129 F HN 0.408 nan 8.300 nan 0.000 0.511 130 V N -0.168 119.622 119.914 -0.208 0.000 2.287 130 V HA -0.300 3.821 4.120 0.001 0.000 0.248 130 V C 2.427 178.337 176.094 -0.306 0.000 1.053 130 V CA 1.825 63.958 62.300 -0.278 0.000 1.027 130 V CB -0.947 30.806 31.823 -0.116 0.000 0.646 130 V HN 0.268 nan 8.190 nan 0.000 0.447 131 V N -0.596 119.167 119.914 -0.250 0.000 2.358 131 V HA -0.180 3.941 4.120 0.001 0.000 0.246 131 V C 2.597 178.508 176.094 -0.305 0.000 1.047 131 V CA 1.586 63.721 62.300 -0.274 0.000 1.035 131 V CB -0.636 31.010 31.823 -0.294 0.000 0.658 131 V HN 0.436 nan 8.190 nan 0.000 0.452 132 K N 0.199 120.419 120.400 -0.300 0.000 2.097 132 K HA -0.085 4.236 4.320 0.001 0.000 0.206 132 K C 2.403 178.827 176.600 -0.294 0.000 1.049 132 K CA 1.517 57.645 56.287 -0.265 0.000 0.933 132 K CB -0.548 31.849 32.500 -0.172 0.000 0.717 132 K HN 0.472 nan 8.250 nan 0.000 0.442 133 S N 1.583 117.025 115.700 -0.430 0.000 2.345 133 S HA -0.046 4.425 4.470 0.001 0.000 0.220 133 S C 2.102 176.540 174.600 -0.271 0.000 1.031 133 S CA 0.860 58.821 58.200 -0.398 0.000 0.996 133 S CB -0.271 62.600 63.200 -0.548 0.000 0.882 133 S HN 0.187 nan 8.310 nan 0.000 0.445 134 L N 1.253 122.317 121.223 -0.264 0.000 2.079 134 L HA -0.126 4.214 4.340 0.001 0.000 0.210 134 L C 2.332 179.062 176.870 -0.233 0.000 1.081 134 L CA 0.893 55.600 54.840 -0.222 0.000 0.752 134 L CB -0.596 41.346 42.059 -0.195 0.000 0.896 134 L HN 0.203 nan 8.230 nan 0.000 0.433 135 V N -0.267 119.515 119.914 -0.220 0.000 2.358 135 V HA -0.277 3.843 4.120 0.001 0.000 0.246 135 V C 2.665 178.664 176.094 -0.158 0.000 1.047 135 V CA 1.811 63.999 62.300 -0.186 0.000 1.035 135 V CB -0.714 30.990 31.823 -0.198 0.000 0.658 135 V HN 0.496 nan 8.190 nan 0.000 0.452 136 A N -1.086 121.642 122.820 -0.154 0.000 1.930 136 A HA -0.272 4.049 4.320 0.001 0.000 0.217 136 A C 2.218 179.738 177.584 -0.107 0.000 1.175 136 A CA 1.908 53.879 52.037 -0.110 0.000 0.627 136 A CB -0.489 18.452 19.000 -0.098 0.000 0.815 136 A HN 0.585 nan 8.150 nan 0.000 0.443 137 Q N -0.598 119.114 119.800 -0.147 0.000 2.084 137 Q HA -0.251 4.090 4.340 0.001 0.000 0.202 137 Q C 2.264 178.134 176.000 -0.216 0.000 0.978 137 Q CA 1.878 57.598 55.803 -0.139 0.000 0.844 137 Q CB -0.153 28.493 28.738 -0.153 0.000 0.898 137 Q HN 0.794 nan 8.270 nan 0.000 0.426 138 Q N -0.028 119.532 119.800 -0.399 0.000 2.050 138 Q HA -0.202 4.138 4.340 0.001 0.000 0.202 138 Q C 1.911 177.890 176.000 -0.036 0.000 0.980 138 Q CA 1.677 57.211 55.803 -0.449 0.000 0.840 138 Q CB 0.012 28.530 28.738 -0.368 0.000 0.898 138 Q HN 0.472 nan 8.270 nan 0.000 0.424 139 E N 0.688 120.867 120.200 -0.036 0.000 2.106 139 E HA -0.180 4.171 4.350 0.001 0.000 0.192 139 E C 1.915 178.537 176.600 0.036 0.000 0.984 139 E CA 0.748 57.159 56.400 0.018 0.000 0.806 139 E CB -0.030 29.666 29.700 -0.008 0.000 0.750 139 E HN 0.193 nan 8.360 nan 0.000 0.458 140 K N 1.117 121.530 120.400 0.022 0.000 2.026 140 K HA -0.139 4.182 4.320 0.001 0.000 0.208 140 K C 2.241 178.889 176.600 0.079 0.000 1.048 140 K CA 1.162 57.469 56.287 0.034 0.000 0.929 140 K CB -0.143 32.369 32.500 0.020 0.000 0.713 140 K HN 0.075 nan 8.250 nan 0.000 0.439 141 A N 1.189 124.109 122.820 0.167 0.000 1.917 141 A HA -0.191 4.130 4.320 0.001 0.000 0.219 141 A C 2.343 180.080 177.584 0.256 0.000 1.182 141 A CA 2.212 54.433 52.037 0.306 0.000 0.633 141 A CB -0.913 18.446 19.000 0.597 0.000 0.819 141 A HN 0.532 nan 8.150 nan 0.000 0.448 142 A N -0.470 122.456 122.820 0.178 0.000 1.930 142 A HA 0.218 4.538 4.320 0.001 0.000 0.217 142 A C 2.498 180.005 177.584 -0.128 0.000 1.175 142 A CA 1.969 53.894 52.037 -0.186 0.000 0.627 142 A CB -0.952 17.976 19.000 -0.120 0.000 0.815 142 A HN 1.057 nan 8.150 nan 0.000 0.443 143 A N 0.244 123.042 122.820 -0.037 0.000 1.877 143 A HA -0.186 4.135 4.320 0.001 0.000 0.216 143 A C 1.766 179.318 177.584 -0.053 0.000 1.186 143 A CA 1.887 53.899 52.037 -0.040 0.000 0.620 143 A CB -0.688 18.304 19.000 -0.014 0.000 0.822 143 A HN 0.426 nan 8.150 nan 0.000 0.443 144 D N -0.327 120.051 120.400 -0.037 0.000 2.158 144 D HA -0.140 4.500 4.640 0.001 0.000 0.197 144 D C 1.820 178.068 176.300 -0.087 0.000 0.995 144 D CA 2.016 55.990 54.000 -0.044 0.000 0.846 144 D CB -0.309 40.481 40.800 -0.017 0.000 0.941 144 D HN 0.493 nan 8.370 nan 0.000 0.456 145 V N -2.163 117.653 119.914 -0.163 0.000 3.596 145 V HA 0.149 4.270 4.120 0.001 0.000 0.289 145 V C -0.069 175.947 176.094 -0.130 0.000 1.336 145 V CA -0.256 61.911 62.300 -0.222 0.000 1.137 145 V CB -0.949 30.498 31.823 -0.626 0.000 0.966 145 V HN 0.101 nan 8.190 nan 0.000 0.428 146 Q N -0.100 119.634 119.800 -0.110 0.000 2.431 146 Q HA -0.217 4.123 4.340 0.001 0.000 0.344 146 Q C -0.166 175.779 176.000 -0.093 0.000 1.384 146 Q CA 0.795 56.546 55.803 -0.087 0.000 0.984 146 Q CB -1.823 26.884 28.738 -0.051 0.000 1.204 146 Q HN 0.679 nan 8.270 nan 0.000 0.392 147 L N 1.176 122.311 121.223 -0.147 0.000 2.453 147 L HA 0.116 4.456 4.340 0.001 0.000 0.272 147 L C 1.308 178.054 176.870 -0.207 0.000 1.182 147 L CA 0.634 55.401 54.840 -0.120 0.000 0.858 147 L CB 0.660 42.569 42.059 -0.250 0.000 1.120 147 L HN 0.401 nan 8.230 nan 0.000 0.474 148 R N 3.329 123.723 120.500 -0.178 0.000 2.487 148 R HA 0.475 4.816 4.340 0.001 0.000 0.272 148 R C 0.018 176.115 176.300 -0.338 0.000 0.928 148 R CA 0.451 56.335 56.100 -0.359 0.000 1.077 148 R CB -0.001 30.172 30.300 -0.210 0.000 1.265 148 R HN 0.648 nan 8.270 nan 0.000 0.537 149 G N 0.404 109.183 108.800 -0.034 0.000 2.646 149 G HA2 0.521 4.482 3.960 0.001 0.000 0.291 149 G HA3 0.521 4.482 3.960 0.001 0.000 0.291 149 G C -1.463 173.611 174.900 0.289 0.000 1.445 149 G CA -0.150 45.050 45.100 0.167 0.000 0.814 149 G HN 0.234 nan 8.290 nan 0.000 0.495 150 V N -1.874 118.197 119.914 0.261 0.000 3.040 150 V HA 0.903 5.024 4.120 0.001 0.000 0.312 150 V C -2.424 173.729 176.094 0.098 0.000 1.115 150 V CA -2.192 60.220 62.300 0.186 0.000 0.998 150 V CB 1.852 33.743 31.823 0.115 0.000 1.042 150 V HN 0.759 nan 8.190 nan 0.000 0.433 151 P HA 0.639 nan 4.420 nan 0.000 0.272 151 P C -0.616 176.794 177.300 0.183 0.000 1.230 151 P CA -0.026 63.103 63.100 0.047 0.000 0.788 151 P CB 1.384 32.896 31.700 -0.315 0.000 0.949 152 A N 1.589 124.592 122.820 0.306 0.000 2.547 152 A HA 0.712 5.033 4.320 0.001 0.000 0.297 152 A C -1.205 176.577 177.584 0.330 0.000 1.056 152 A CA -0.630 51.583 52.037 0.293 0.000 0.688 152 A CB 1.650 20.895 19.000 0.408 0.000 1.282 152 A HN 0.577 nan 8.150 nan 0.000 0.400 153 M N 1.807 121.451 119.600 0.073 0.000 2.326 153 M HA 0.725 5.206 4.480 0.001 0.000 0.292 153 M C -2.169 174.010 176.300 -0.202 0.000 1.081 153 M CA -0.331 55.038 55.300 0.116 0.000 0.919 153 M CB 1.427 34.160 32.600 0.221 0.000 1.634 153 M HN 0.648 nan 8.290 nan 0.000 0.451 154 F N 3.038 123.096 119.950 0.181 0.000 2.546 154 F HA 0.723 5.250 4.527 0.001 0.000 0.320 154 F C -0.513 175.347 175.800 0.101 0.000 1.076 154 F CA -0.846 57.248 58.000 0.156 0.000 0.928 154 F CB 2.003 41.112 39.000 0.182 0.000 1.189 154 F HN 0.144 nan 8.300 nan 0.000 0.465 155 V N 2.814 122.894 119.914 0.276 0.000 2.444 155 V HA 0.304 4.425 4.120 0.001 0.000 0.294 155 V C -0.294 175.914 176.094 0.190 0.000 1.022 155 V CA -1.213 61.205 62.300 0.197 0.000 0.850 155 V CB 1.286 33.202 31.823 0.155 0.000 0.992 155 V HN 0.861 nan 8.190 nan 0.000 0.426 156 N N 3.524 122.291 118.700 0.112 0.000 2.714 156 N HA -0.219 4.522 4.740 0.001 0.000 0.250 156 N C 1.297 176.820 175.510 0.022 0.000 1.117 156 N CA 1.493 54.576 53.050 0.056 0.000 0.719 156 N CB -1.155 37.367 38.487 0.058 0.000 1.081 156 N HN 1.588 nan 8.380 nan 0.000 0.557 157 G N -0.779 108.063 108.800 0.070 0.000 2.200 157 G HA2 -0.414 3.547 3.960 0.001 0.000 0.267 157 G HA3 -0.414 3.547 3.960 0.001 0.000 0.267 157 G C 0.973 175.874 174.900 0.001 0.000 0.993 157 G CA 1.438 46.566 45.100 0.047 0.000 0.701 157 G HN 0.597 nan 8.290 nan 0.000 0.524 158 K N -1.748 118.597 120.400 -0.092 0.000 2.344 158 K HA 0.258 4.579 4.320 0.001 0.000 0.200 158 K C 0.271 176.649 176.600 -0.369 0.000 1.132 158 K CA 0.440 56.520 56.287 -0.346 0.000 0.935 158 K CB 0.553 32.614 32.500 -0.732 0.000 1.089 158 K HN 0.383 nan 8.250 nan 0.000 0.496 159 Y N 1.327 121.730 120.300 0.171 0.000 2.420 159 Y HA 0.378 4.929 4.550 0.001 0.000 0.334 159 Y C -0.219 175.775 175.900 0.157 0.000 1.094 159 Y CA -1.058 57.153 58.100 0.186 0.000 1.126 159 Y CB 1.368 39.880 38.460 0.088 0.000 1.217 159 Y HN -0.107 nan 8.280 nan 0.000 0.462 160 Q N 2.121 122.066 119.800 0.241 0.000 2.340 160 Q HA 0.514 4.855 4.340 0.001 0.000 0.268 160 Q C -1.678 174.307 176.000 -0.025 0.000 1.031 160 Q CA -0.950 54.782 55.803 -0.119 0.000 0.804 160 Q CB 1.362 29.980 28.738 -0.201 0.000 1.286 160 Q HN 0.732 nan 8.270 nan 0.000 0.448 161 L N 3.237 124.378 121.223 -0.136 0.000 2.439 161 L HA 0.191 4.532 4.340 0.001 0.000 0.269 161 L C 0.026 176.892 176.870 -0.007 0.000 1.179 161 L CA 0.459 55.241 54.840 -0.096 0.000 0.828 161 L CB 0.437 42.314 42.059 -0.304 0.000 1.106 161 L HN 0.645 nan 8.230 nan 0.000 0.467 162 N N 2.519 121.246 118.700 0.045 0.000 2.762 162 N HA 0.322 5.063 4.740 0.001 0.000 0.252 162 N C -2.029 173.587 175.510 0.177 0.000 1.269 162 N CA -1.371 51.742 53.050 0.105 0.000 0.799 162 N CB 1.118 39.651 38.487 0.077 0.000 1.173 162 N HN 0.221 nan 8.380 nan 0.000 0.516 163 P HA -0.171 nan 4.420 nan 0.000 0.221 163 P C 0.864 178.382 177.300 0.364 0.000 1.145 163 P CA 1.015 64.431 63.100 0.527 0.000 0.795 163 P CB 0.566 32.752 31.700 0.809 0.000 0.775 164 Q N 0.350 120.281 119.800 0.219 0.000 2.135 164 Q HA -0.038 4.303 4.340 0.001 0.000 0.204 164 Q C 2.177 178.247 176.000 0.116 0.000 0.981 164 Q CA 1.863 57.743 55.803 0.128 0.000 0.856 164 Q CB -1.397 27.389 28.738 0.080 0.000 0.902 164 Q HN 0.291 nan 8.270 nan 0.000 0.425 165 G N -1.111 107.763 108.800 0.123 0.000 3.496 165 G HA2 0.316 4.277 3.960 0.001 0.000 0.273 165 G HA3 0.316 4.277 3.960 0.001 0.000 0.273 165 G C -0.161 174.816 174.900 0.128 0.000 1.279 165 G CA -0.203 44.955 45.100 0.096 0.000 1.041 165 G HN 0.091 nan 8.290 nan 0.000 0.539 166 M N -0.365 119.356 119.600 0.202 0.000 2.664 166 M HA 0.249 4.730 4.480 0.001 0.000 0.314 166 M C -1.006 175.442 176.300 0.246 0.000 1.200 166 M CA -0.869 54.582 55.300 0.252 0.000 0.916 166 M CB 2.369 35.216 32.600 0.412 0.000 1.717 166 M HN 0.049 nan 8.290 nan 0.000 0.470 167 D N 0.987 121.516 120.400 0.215 0.000 2.346 167 D HA 0.040 4.680 4.640 0.001 0.000 0.267 167 D C 0.633 177.072 176.300 0.230 0.000 1.320 167 D CA 0.200 54.298 54.000 0.164 0.000 0.951 167 D CB 0.644 41.511 40.800 0.112 0.000 1.079 167 D HN 0.648 nan 8.370 nan 0.000 0.509 168 T N -0.252 114.362 114.554 0.101 0.000 3.176 168 T HA 0.045 4.395 4.350 0.001 0.000 0.263 168 T C 1.667 176.352 174.700 -0.025 0.000 1.021 168 T CA 0.117 62.193 62.100 -0.041 0.000 0.905 168 T CB 0.011 68.731 68.868 -0.247 0.000 1.057 168 T HN 0.287 nan 8.240 nan 0.000 0.558 169 S N 1.351 117.065 115.700 0.022 0.000 2.368 169 S HA -0.020 4.451 4.470 0.001 0.000 0.224 169 S C 0.957 175.568 174.600 0.019 0.000 1.029 169 S CA 0.186 58.393 58.200 0.011 0.000 0.988 169 S CB -0.451 62.759 63.200 0.017 0.000 0.838 169 S HN 0.585 nan 8.310 nan 0.000 0.462 170 N N 0.187 118.915 118.700 0.048 0.000 2.407 170 N HA 0.247 4.988 4.740 0.001 0.000 0.277 170 N C 0.354 175.922 175.510 0.097 0.000 0.995 170 N CA -0.445 52.637 53.050 0.053 0.000 0.903 170 N CB 1.379 39.895 38.487 0.049 0.000 1.218 170 N HN 0.050 nan 8.380 nan 0.000 0.487 171 M N 1.691 121.338 119.600 0.080 0.000 2.296 171 M HA -0.056 4.424 4.480 0.001 0.000 0.265 171 M C 0.792 177.181 176.300 0.149 0.000 1.064 171 M CA 0.981 56.361 55.300 0.133 0.000 1.109 171 M CB -0.656 31.986 32.600 0.070 0.000 1.396 171 M HN 0.515 nan 8.290 nan 0.000 0.430 172 D N -0.019 120.433 120.400 0.086 0.000 2.117 172 D HA -0.073 4.568 4.640 0.001 0.000 0.198 172 D C 2.269 178.605 176.300 0.059 0.000 0.982 172 D CA 1.000 55.035 54.000 0.058 0.000 0.828 172 D CB -0.049 40.771 40.800 0.034 0.000 0.967 172 D HN 0.163 nan 8.370 nan 0.000 0.464 173 V N 1.226 121.186 119.914 0.076 0.000 2.358 173 V HA -0.218 3.903 4.120 0.001 0.000 0.246 173 V C 2.189 178.339 176.094 0.093 0.000 1.047 173 V CA 1.169 63.510 62.300 0.069 0.000 1.035 173 V CB -0.568 31.294 31.823 0.066 0.000 0.658 173 V HN 0.067 nan 8.190 nan 0.000 0.452 174 F N 0.963 120.927 119.950 0.022 0.000 2.069 174 F HA -0.219 4.308 4.527 0.001 0.000 0.298 174 F C 2.244 178.071 175.800 0.045 0.000 1.113 174 F CA 2.086 60.112 58.000 0.043 0.000 1.214 174 F CB -0.623 38.400 39.000 0.038 0.000 0.978 174 F HN -0.027 nan 8.300 nan 0.000 0.474 175 V N 0.622 120.455 119.914 -0.136 0.000 2.332 175 V HA -0.329 3.792 4.120 0.001 0.000 0.248 175 V C 2.491 178.469 176.094 -0.193 0.000 1.055 175 V CA 2.146 64.288 62.300 -0.262 0.000 1.038 175 V CB -0.800 30.966 31.823 -0.096 0.000 0.651 175 V HN 0.394 nan 8.190 nan 0.000 0.450 176 Q N -0.564 119.180 119.800 -0.093 0.000 2.167 176 Q HA -0.196 4.145 4.340 0.001 0.000 0.202 176 Q C 2.177 178.150 176.000 -0.045 0.000 0.970 176 Q CA 1.428 57.200 55.803 -0.052 0.000 0.855 176 Q CB -0.396 28.330 28.738 -0.020 0.000 0.911 176 Q HN 0.719 nan 8.270 nan 0.000 0.438 177 Q N -0.625 119.135 119.800 -0.067 0.000 2.046 177 Q HA -0.180 4.161 4.340 0.001 0.000 0.200 177 Q C 1.849 177.817 176.000 -0.053 0.000 0.975 177 Q CA 1.080 56.864 55.803 -0.031 0.000 0.836 177 Q CB -0.077 28.650 28.738 -0.018 0.000 0.896 177 Q HN 0.353 nan 8.270 nan 0.000 0.428 178 Y N 0.426 120.513 120.300 -0.355 0.000 2.128 178 Y HA -0.259 4.292 4.550 0.001 0.000 0.284 178 Y C 2.105 177.880 175.900 -0.208 0.000 1.154 178 Y CA 1.755 59.646 58.100 -0.349 0.000 1.149 178 Y CB -0.481 37.602 38.460 -0.628 0.000 0.976 178 Y HN 0.218 nan 8.280 nan 0.000 0.505 179 A N -0.036 122.815 122.820 0.051 0.000 1.902 179 A HA -0.204 4.117 4.320 0.001 0.000 0.217 179 A C 1.951 179.517 177.584 -0.030 0.000 1.181 179 A CA 2.046 54.094 52.037 0.019 0.000 0.623 179 A CB -0.856 18.138 19.000 -0.010 0.000 0.818 179 A HN 0.521 nan 8.150 nan 0.000 0.443 180 D N -0.516 119.873 120.400 -0.019 0.000 2.144 180 D HA -0.088 4.553 4.640 0.001 0.000 0.199 180 D C 2.024 178.248 176.300 -0.128 0.000 0.984 180 D CA 1.808 55.806 54.000 -0.004 0.000 0.834 180 D CB -0.683 40.179 40.800 0.104 0.000 0.955 180 D HN 0.429 nan 8.370 nan 0.000 0.465 181 T N 0.534 114.983 114.554 -0.174 0.000 2.746 181 T HA -0.087 4.263 4.350 0.001 0.000 0.267 181 T C 2.290 176.779 174.700 -0.351 0.000 1.039 181 T CA 0.733 62.590 62.100 -0.404 0.000 1.142 181 T CB -0.357 68.362 68.868 -0.248 0.000 0.866 181 T HN -0.020 nan 8.240 nan 0.000 0.444 182 V N 1.731 121.493 119.914 -0.252 0.000 2.343 182 V HA -0.189 3.932 4.120 0.001 0.000 0.247 182 V C 2.557 178.548 176.094 -0.173 0.000 1.051 182 V CA 1.664 63.849 62.300 -0.192 0.000 1.036 182 V CB -0.560 31.206 31.823 -0.095 0.000 0.654 182 V HN 0.448 nan 8.190 nan 0.000 0.451 183 K N -0.685 119.632 120.400 -0.139 0.000 2.026 183 K HA -0.256 4.065 4.320 0.001 0.000 0.208 183 K C 2.302 178.804 176.600 -0.164 0.000 1.048 183 K CA 2.125 58.343 56.287 -0.115 0.000 0.929 183 K CB -0.396 32.066 32.500 -0.065 0.000 0.713 183 K HN 0.530 nan 8.250 nan 0.000 0.439 184 Y N 1.710 121.784 120.300 -0.376 0.000 2.097 184 Y HA -0.239 4.312 4.550 0.001 0.000 0.282 184 Y C 1.806 177.426 175.900 -0.465 0.000 1.152 184 Y CA 1.829 59.645 58.100 -0.473 0.000 1.136 184 Y CB -0.377 37.522 38.460 -0.935 0.000 0.975 184 Y HN 0.021 nan 8.280 nan 0.000 0.498 185 L N 0.038 120.884 121.223 -0.629 0.000 2.141 185 L HA -0.174 4.166 4.340 0.001 0.000 0.209 185 L C 2.744 179.367 176.870 -0.412 0.000 1.094 185 L CA 1.382 55.772 54.840 -0.750 0.000 0.763 185 L CB -0.890 40.750 42.059 -0.699 0.000 0.908 185 L HN 0.401 nan 8.230 nan 0.000 0.437 186 S N -0.253 115.294 115.700 -0.255 0.000 2.399 186 S HA -0.185 4.285 4.470 0.001 0.000 0.231 186 S C 1.370 175.888 174.600 -0.136 0.000 1.022 186 S CA 0.884 59.006 58.200 -0.130 0.000 0.983 186 S CB -0.362 62.784 63.200 -0.090 0.000 0.803 186 S HN 0.514 nan 8.310 nan 0.000 0.480 187 E N 0.987 121.064 120.200 -0.204 0.000 2.335 187 E HA 0.326 4.677 4.350 0.001 0.000 0.191 187 E C -0.016 176.445 176.600 -0.232 0.000 1.077 187 E CA -0.182 56.112 56.400 -0.176 0.000 1.010 187 E CB 0.207 29.813 29.700 -0.156 0.000 1.141 187 E HN 0.535 nan 8.360 nan 0.000 0.452 188 K N 0.000 120.250 120.400 -0.250 0.000 2.780 188 K HA 0.000 4.321 4.320 0.001 0.000 0.191 188 K CA 0.000 56.140 56.287 -0.245 0.000 0.838 188 K CB 0.000 32.165 32.500 -0.559 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543