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 2imk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSNLVLYTLH LSPPCRAVEL TAKALGLELE QKTINLLTGD HLKPEFVKLN DATA SEQUENCE PQHTIPVLDD NGTIITESHA IMIYLVTKYG KDDSLYPKDP VKQARVNSAL DATA SEQUENCE HFESGVLFAR MRFIFERILF FGKSDIPEDR VEYVQKSYEL LEDTLVDDFV DATA SEQUENCE AGPTMTIADF SCISTISSIM GVVPLEQSKH PRIYAWIDRL KQLPYYEEAN DATA SEQUENCE GGGGTDLGKF VLAKKEENA 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 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 S N 1.392 117.100 115.700 0.015 0.000 2.565 2 S HA 0.333 4.805 4.470 0.002 0.000 0.274 2 S C -0.406 174.186 174.600 -0.012 0.000 1.309 2 S CA -0.516 57.685 58.200 0.001 0.000 1.043 2 S CB 0.370 63.575 63.200 0.009 0.000 0.939 2 S HN 0.435 nan 8.310 nan 0.000 0.504 3 N N 1.910 120.591 118.700 -0.032 0.000 2.232 3 N HA -0.030 4.711 4.740 0.002 0.000 0.251 3 N C -0.312 175.172 175.510 -0.044 0.000 1.242 3 N CA 0.388 53.405 53.050 -0.055 0.000 0.837 3 N CB -0.147 38.304 38.487 -0.061 0.000 1.079 3 N HN 0.463 nan 8.380 nan 0.000 0.461 4 L N 1.413 122.599 121.223 -0.062 0.000 2.485 4 L HA 0.043 4.384 4.340 0.002 0.000 0.275 4 L C 0.104 176.950 176.870 -0.040 0.000 1.207 4 L CA -0.059 54.764 54.840 -0.028 0.000 0.855 4 L CB 0.274 42.310 42.059 -0.039 0.000 1.114 4 L HN 0.154 nan 8.230 nan 0.000 0.485 5 V N 4.408 124.308 119.914 -0.022 0.000 2.417 5 V HA 0.332 4.453 4.120 0.002 0.000 0.291 5 V C -0.229 175.829 176.094 -0.060 0.000 1.024 5 V CA -0.550 61.699 62.300 -0.085 0.000 0.861 5 V CB 1.695 33.441 31.823 -0.129 0.000 0.985 5 V HN 0.388 nan 8.190 nan 0.000 0.436 6 L N 5.892 127.052 121.223 -0.104 0.000 2.280 6 L HA 0.528 4.869 4.340 0.002 0.000 0.287 6 L C -0.762 176.037 176.870 -0.118 0.000 1.023 6 L CA -0.161 54.655 54.840 -0.040 0.000 0.819 6 L CB 0.772 42.821 42.059 -0.017 0.000 1.212 6 L HN 0.535 nan 8.230 nan 0.000 0.420 7 Y N 3.964 124.303 120.300 0.066 0.000 2.480 7 Y HA 0.504 5.056 4.550 0.004 0.000 0.341 7 Y C 0.904 176.827 175.900 0.039 0.000 1.031 7 Y CA 0.334 58.485 58.100 0.085 0.000 1.295 7 Y CB 0.788 39.403 38.460 0.257 0.000 1.162 7 Y HN 0.652 nan 8.280 nan 0.000 0.523 8 T N 3.478 118.082 114.554 0.084 0.000 2.700 8 T HA 0.635 4.987 4.350 0.002 0.000 0.307 8 T C -2.435 172.267 174.700 0.003 0.000 1.580 8 T CA -0.682 61.437 62.100 0.033 0.000 0.992 8 T CB 0.989 69.866 68.868 0.015 0.000 1.577 8 T HN 0.406 nan 8.240 nan 0.000 0.496 9 L N 1.807 123.036 121.223 0.011 0.000 2.588 9 L HA 0.533 4.874 4.340 0.002 0.000 0.263 9 L C 0.423 177.317 176.870 0.039 0.000 0.935 9 L CA -0.276 54.574 54.840 0.017 0.000 0.891 9 L CB 1.732 43.793 42.059 0.003 0.000 1.318 9 L HN 0.930 nan 8.230 nan 0.000 0.409 10 H N 2.985 122.025 119.070 -0.050 0.000 2.423 10 H HA -0.014 4.544 4.556 0.002 0.000 0.297 10 H C 1.419 176.724 175.328 -0.038 0.000 1.075 10 H CA 2.271 58.288 56.048 -0.052 0.000 1.342 10 H CB 0.449 30.172 29.762 -0.065 0.000 1.395 10 H HN 0.580 nan 8.280 nan 0.000 0.530 11 L N 0.002 121.191 121.223 -0.057 0.000 2.265 11 L HA -0.057 4.285 4.340 0.002 0.000 0.215 11 L C 0.898 177.749 176.870 -0.032 0.000 1.117 11 L CA 1.154 55.948 54.840 -0.078 0.000 0.782 11 L CB -0.660 41.367 42.059 -0.054 0.000 0.914 11 L HN 0.172 nan 8.230 nan 0.000 0.441 12 S N -0.504 115.187 115.700 -0.016 0.000 2.481 12 S HA 0.134 4.606 4.470 0.002 0.000 0.276 12 S C -1.420 173.180 174.600 0.000 0.000 1.247 12 S CA -1.247 56.975 58.200 0.037 0.000 1.053 12 S CB 0.746 63.961 63.200 0.026 0.000 0.925 12 S HN 0.002 nan 8.310 nan 0.000 0.491 13 P HA -0.069 nan 4.420 nan 0.000 0.214 13 P C -1.442 175.826 177.300 -0.055 0.000 1.163 13 P CA 1.297 64.423 63.100 0.043 0.000 0.883 13 P CB -0.930 30.875 31.700 0.176 0.000 0.788 14 P HA -0.121 nan 4.420 nan 0.000 0.219 14 P C 1.089 178.294 177.300 -0.159 0.000 1.146 14 P CA 1.239 64.186 63.100 -0.256 0.000 0.808 14 P CB -0.669 30.769 31.700 -0.437 0.000 0.779 15 C N 0.067 119.309 119.300 -0.097 0.000 2.429 15 C HA -0.052 4.409 4.460 0.002 0.000 0.277 15 C C 2.894 177.842 174.990 -0.069 0.000 1.262 15 C CA 0.724 59.704 59.018 -0.063 0.000 1.733 15 C CB -1.622 26.100 27.740 -0.030 0.000 2.010 15 C HN 0.271 nan 8.230 nan 0.000 0.483 16 R N 1.136 121.578 120.500 -0.097 0.000 2.120 16 R HA -0.096 4.245 4.340 0.002 0.000 0.234 16 R C 2.377 178.617 176.300 -0.099 0.000 1.123 16 R CA 1.473 57.505 56.100 -0.114 0.000 0.975 16 R CB -0.471 29.716 30.300 -0.188 0.000 0.866 16 R HN 0.574 nan 8.270 nan 0.000 0.446 17 A N 0.861 123.637 122.820 -0.073 0.000 1.865 17 A HA -0.139 4.182 4.320 0.002 0.000 0.217 17 A C 2.372 179.927 177.584 -0.048 0.000 1.191 17 A CA 1.603 53.624 52.037 -0.027 0.000 0.623 17 A CB -0.650 18.330 19.000 -0.033 0.000 0.826 17 A HN 0.116 nan 8.150 nan 0.000 0.444 18 V N 0.197 120.071 119.914 -0.066 0.000 2.332 18 V HA -0.290 3.831 4.120 0.002 0.000 0.248 18 V C 2.376 178.426 176.094 -0.073 0.000 1.055 18 V CA 2.335 64.606 62.300 -0.049 0.000 1.038 18 V CB -0.974 30.825 31.823 -0.041 0.000 0.651 18 V HN 0.643 nan 8.190 nan 0.000 0.450 19 E N -0.021 120.127 120.200 -0.087 0.000 2.110 19 E HA -0.184 4.167 4.350 0.002 0.000 0.193 19 E C 2.206 178.690 176.600 -0.193 0.000 0.988 19 E CA 1.148 57.485 56.400 -0.104 0.000 0.804 19 E CB -0.201 29.470 29.700 -0.048 0.000 0.745 19 E HN 0.520 nan 8.360 nan 0.000 0.458 20 L N 0.509 121.564 121.223 -0.280 0.000 2.056 20 L HA -0.157 4.184 4.340 0.002 0.000 0.207 20 L C 2.564 179.058 176.870 -0.627 0.000 1.078 20 L CA 1.245 55.759 54.840 -0.544 0.000 0.749 20 L CB -0.563 40.937 42.059 -0.931 0.000 0.901 20 L HN 0.124 nan 8.230 nan 0.000 0.433 21 T N 0.025 114.384 114.554 -0.325 0.000 2.684 21 T HA -0.247 4.104 4.350 0.002 0.000 0.267 21 T C 2.029 176.700 174.700 -0.049 0.000 1.036 21 T CA 1.449 63.569 62.100 0.033 0.000 1.148 21 T CB -0.368 68.592 68.868 0.153 0.000 0.863 21 T HN 0.455 nan 8.240 nan 0.000 0.436 22 A N 2.034 124.787 122.820 -0.113 0.000 1.865 22 A HA -0.163 4.159 4.320 0.002 0.000 0.217 22 A C 2.342 179.800 177.584 -0.210 0.000 1.191 22 A CA 1.426 53.388 52.037 -0.125 0.000 0.623 22 A CB -0.403 18.526 19.000 -0.118 0.000 0.826 22 A HN 0.282 nan 8.150 nan 0.000 0.444 23 K N -0.349 119.835 120.400 -0.359 0.000 2.009 23 K HA -0.127 4.194 4.320 0.002 0.000 0.210 23 K C 2.353 178.578 176.600 -0.624 0.000 1.049 23 K CA 1.336 57.274 56.287 -0.580 0.000 0.929 23 K CB -0.815 31.120 32.500 -0.942 0.000 0.714 23 K HN 0.449 nan 8.250 nan 0.000 0.440 24 A N 1.558 124.020 122.820 -0.597 0.000 1.927 24 A HA -0.173 4.149 4.320 0.002 0.000 0.220 24 A C 2.131 179.687 177.584 -0.048 0.000 1.185 24 A CA 1.537 53.483 52.037 -0.151 0.000 0.639 24 A CB -0.701 18.441 19.000 0.237 0.000 0.820 24 A HN 0.255 nan 8.150 nan 0.000 0.451 25 L N -0.756 120.435 121.223 -0.054 0.000 2.599 25 L HA 0.147 4.488 4.340 0.002 0.000 0.230 25 L C 1.547 178.387 176.870 -0.049 0.000 1.141 25 L CA 0.284 55.115 54.840 -0.014 0.000 0.877 25 L CB -0.518 41.551 42.059 0.018 0.000 1.009 25 L HN 0.581 nan 8.230 nan 0.000 0.447 26 G N 1.412 110.153 108.800 -0.098 0.000 2.390 26 G HA2 -0.292 3.669 3.960 0.002 0.000 0.299 26 G HA3 -0.292 3.669 3.960 0.002 0.000 0.299 26 G C 0.045 174.884 174.900 -0.102 0.000 1.002 26 G CA 0.202 45.243 45.100 -0.098 0.000 0.979 26 G HN 0.282 nan 8.290 nan 0.000 0.513 27 L N -0.573 120.576 121.223 -0.123 0.000 2.322 27 L HA 0.557 4.898 4.340 0.002 0.000 0.279 27 L C 0.629 177.417 176.870 -0.136 0.000 1.036 27 L CA -0.892 53.860 54.840 -0.145 0.000 0.807 27 L CB 1.650 43.611 42.059 -0.163 0.000 1.226 27 L HN 0.472 nan 8.230 nan 0.000 0.433 28 E N 3.700 123.821 120.200 -0.132 0.000 2.197 28 E HA 0.486 4.837 4.350 0.002 0.000 0.281 28 E C -1.519 175.015 176.600 -0.109 0.000 0.995 28 E CA -0.568 55.764 56.400 -0.112 0.000 0.808 28 E CB 1.269 30.912 29.700 -0.096 0.000 1.093 28 E HN 0.479 nan 8.360 nan 0.000 0.394 29 L N 4.023 125.187 121.223 -0.098 0.000 2.313 29 L HA 0.341 4.682 4.340 0.002 0.000 0.283 29 L C -0.037 176.781 176.870 -0.088 0.000 1.013 29 L CA -0.790 53.997 54.840 -0.088 0.000 0.816 29 L CB 1.723 43.736 42.059 -0.078 0.000 1.236 29 L HN 0.728 nan 8.230 nan 0.000 0.419 30 E N 4.028 124.174 120.200 -0.091 0.000 2.129 30 E HA 0.120 4.471 4.350 0.002 0.000 0.283 30 E C -0.842 175.681 176.600 -0.128 0.000 1.080 30 E CA -0.448 55.891 56.400 -0.101 0.000 0.867 30 E CB 0.656 30.298 29.700 -0.097 0.000 1.056 30 E HN 0.459 nan 8.360 nan 0.000 0.404 31 Q N 4.260 123.990 119.800 -0.118 0.000 2.279 31 Q HA 0.248 4.589 4.340 0.002 0.000 0.256 31 Q C -0.643 175.264 176.000 -0.154 0.000 0.937 31 Q CA -0.118 55.610 55.803 -0.126 0.000 0.933 31 Q CB 1.456 30.140 28.738 -0.089 0.000 1.189 31 Q HN 0.290 nan 8.270 nan 0.000 0.417 32 K N 2.431 122.698 120.400 -0.223 0.000 2.367 32 K HA 0.263 4.584 4.320 0.002 0.000 0.263 32 K C -0.625 175.913 176.600 -0.104 0.000 1.000 32 K CA -0.400 55.763 56.287 -0.206 0.000 0.891 32 K CB 1.383 33.639 32.500 -0.406 0.000 1.117 32 K HN 0.454 nan 8.250 nan 0.000 0.443 33 T N 3.911 118.429 114.554 -0.060 0.000 2.817 33 T HA 0.107 4.458 4.350 0.002 0.000 0.295 33 T C 0.415 175.099 174.700 -0.027 0.000 0.958 33 T CA 0.033 62.111 62.100 -0.036 0.000 1.157 33 T CB 0.180 69.027 68.868 -0.034 0.000 0.898 33 T HN 0.282 nan 8.240 nan 0.000 0.536 34 I N 4.240 124.782 120.570 -0.046 0.000 2.337 34 I HA 0.219 4.390 4.170 0.002 0.000 0.285 34 I C 0.577 176.663 176.117 -0.052 0.000 1.041 34 I CA -0.438 60.797 61.300 -0.108 0.000 1.199 34 I CB 0.642 38.450 38.000 -0.321 0.000 1.370 34 I HN 0.656 nan 8.210 nan 0.000 0.470 35 N N 6.382 125.075 118.700 -0.012 0.000 2.439 35 N HA 0.206 4.947 4.740 0.002 0.000 0.243 35 N C 1.232 176.808 175.510 0.111 0.000 1.088 35 N CA -0.430 52.637 53.050 0.028 0.000 0.940 35 N CB 0.895 39.391 38.487 0.014 0.000 1.180 35 N HN 0.539 nan 8.380 nan 0.000 0.505 36 L N 3.297 124.619 121.223 0.165 0.000 2.131 36 L HA -0.189 4.152 4.340 0.002 0.000 0.210 36 L C 1.836 178.969 176.870 0.438 0.000 1.092 36 L CA 0.951 56.004 54.840 0.355 0.000 0.759 36 L CB -0.286 41.920 42.059 0.246 0.000 0.903 36 L HN 0.728 nan 8.230 nan 0.000 0.435 37 L N -0.294 121.079 121.223 0.251 0.000 2.156 37 L HA -0.112 4.229 4.340 0.002 0.000 0.208 37 L C 2.172 179.123 176.870 0.134 0.000 1.095 37 L CA 1.641 56.580 54.840 0.166 0.000 0.770 37 L CB -0.610 41.484 42.059 0.059 0.000 0.914 37 L HN 0.418 nan 8.230 nan 0.000 0.439 38 T N -3.779 110.839 114.554 0.107 0.000 3.186 38 T HA 0.339 4.690 4.350 0.002 0.000 0.257 38 T C 1.189 175.927 174.700 0.063 0.000 1.029 38 T CA 0.252 62.394 62.100 0.070 0.000 0.916 38 T CB 0.514 69.404 68.868 0.036 0.000 1.041 38 T HN 0.418 nan 8.240 nan 0.000 0.562 39 G N 1.696 110.561 108.800 0.107 0.000 2.147 39 G HA2 -0.234 3.727 3.960 0.002 0.000 0.244 39 G HA3 -0.234 3.727 3.960 0.002 0.000 0.244 39 G C 0.404 175.223 174.900 -0.134 0.000 1.005 39 G CA 0.182 45.270 45.100 -0.021 0.000 0.713 39 G HN 0.524 nan 8.290 nan 0.000 0.515 40 D N 0.057 120.455 120.400 -0.004 0.000 2.219 40 D HA -0.036 4.606 4.640 0.002 0.000 0.205 40 D C 2.219 178.458 176.300 -0.103 0.000 0.970 40 D CA 1.279 55.252 54.000 -0.045 0.000 0.851 40 D CB -0.332 40.447 40.800 -0.036 0.000 0.943 40 D HN 0.820 nan 8.370 nan 0.000 0.488 41 H N 0.127 119.115 119.070 -0.137 0.000 2.521 41 H HA 0.018 4.575 4.556 0.002 0.000 0.286 41 H C 1.691 177.137 175.328 0.195 0.000 1.034 41 H CA 0.567 56.554 56.048 -0.102 0.000 1.278 41 H CB -0.413 29.325 29.762 -0.040 0.000 1.386 41 H HN 0.193 nan 8.280 nan 0.000 0.567 42 L N 1.247 122.258 121.223 -0.353 0.000 2.554 42 L HA 0.095 4.436 4.340 0.002 0.000 0.225 42 L C 1.103 177.926 176.870 -0.079 0.000 1.104 42 L CA -0.229 54.470 54.840 -0.235 0.000 0.866 42 L CB 0.119 41.942 42.059 -0.393 0.000 1.047 42 L HN 0.109 nan 8.230 nan 0.000 0.468 43 K N 1.877 122.257 120.400 -0.033 0.000 2.440 43 K HA 0.040 4.361 4.320 0.002 0.000 0.270 43 K C -1.791 174.845 176.600 0.059 0.000 0.980 43 K CA -0.841 55.454 56.287 0.013 0.000 0.953 43 K CB 0.486 32.998 32.500 0.021 0.000 0.925 43 K HN -0.192 nan 8.250 nan 0.000 0.497 44 P HA -0.035 nan 4.420 nan 0.000 0.231 44 P C 0.498 177.818 177.300 0.033 0.000 1.168 44 P CA 0.784 63.901 63.100 0.029 0.000 0.779 44 P CB 0.372 32.078 31.700 0.010 0.000 0.844 45 E N -0.421 119.812 120.200 0.055 0.000 2.072 45 E HA -0.106 4.245 4.350 0.002 0.000 0.191 45 E C 1.659 178.278 176.600 0.031 0.000 0.985 45 E CA 0.877 57.303 56.400 0.043 0.000 0.801 45 E CB -1.184 28.556 29.700 0.067 0.000 0.750 45 E HN 0.123 nan 8.360 nan 0.000 0.452 46 F N 0.198 120.120 119.950 -0.046 0.000 2.161 46 F HA -0.194 4.335 4.527 0.003 0.000 0.300 46 F C 1.942 177.712 175.800 -0.049 0.000 1.089 46 F CA 0.915 58.870 58.000 -0.074 0.000 1.282 46 F CB -0.173 38.815 39.000 -0.021 0.000 1.010 46 F HN -0.127 nan 8.300 nan 0.000 0.485 47 V N 0.477 120.372 119.914 -0.032 0.000 2.490 47 V HA -0.316 3.806 4.120 0.002 0.000 0.250 47 V C 2.167 178.177 176.094 -0.139 0.000 1.061 47 V CA 2.142 64.402 62.300 -0.067 0.000 1.064 47 V CB -0.721 31.113 31.823 0.019 0.000 0.670 47 V HN 0.315 nan 8.190 nan 0.000 0.461 48 K N -0.439 119.879 120.400 -0.136 0.000 2.148 48 K HA -0.100 4.221 4.320 0.002 0.000 0.204 48 K C 1.995 178.473 176.600 -0.203 0.000 1.050 48 K CA 0.923 57.131 56.287 -0.132 0.000 0.942 48 K CB -0.246 32.200 32.500 -0.089 0.000 0.724 48 K HN 0.224 nan 8.250 nan 0.000 0.446 49 L N 1.034 122.057 121.223 -0.333 0.000 2.027 49 L HA -0.060 4.281 4.340 0.002 0.000 0.206 49 L C 0.576 177.188 176.870 -0.430 0.000 1.074 49 L CA 1.536 56.120 54.840 -0.426 0.000 0.745 49 L CB -0.430 41.225 42.059 -0.673 0.000 0.898 49 L HN 0.197 nan 8.230 nan 0.000 0.433 50 N N -0.525 117.852 118.700 -0.537 0.000 2.581 50 N HA 0.162 4.903 4.740 0.002 0.000 0.279 50 N C -2.135 173.248 175.510 -0.211 0.000 1.124 50 N CA -1.114 51.707 53.050 -0.383 0.000 0.833 50 N CB 1.768 39.959 38.487 -0.493 0.000 1.338 50 N HN -0.157 nan 8.380 nan 0.000 0.533 51 P HA -0.149 nan 4.420 nan 0.000 0.222 51 P C 0.476 177.775 177.300 -0.002 0.000 1.147 51 P CA 1.151 64.238 63.100 -0.021 0.000 0.790 51 P CB 0.387 32.070 31.700 -0.028 0.000 0.780 52 Q N -1.115 118.616 119.800 -0.115 0.000 2.444 52 Q HA -0.034 4.307 4.340 0.002 0.000 0.206 52 Q C 0.074 175.738 176.000 -0.561 0.000 0.948 52 Q CA 0.092 55.721 55.803 -0.290 0.000 0.946 52 Q CB -0.906 27.725 28.738 -0.178 0.000 1.027 52 Q HN 0.566 nan 8.270 nan 0.000 0.513 53 H N -1.860 117.248 119.070 0.064 0.000 2.594 53 H HA -0.195 4.362 4.556 0.000 0.000 0.316 53 H C -0.864 174.655 175.328 0.317 0.000 1.107 53 H CA 0.804 56.994 56.048 0.236 0.000 1.133 53 H CB -2.746 27.170 29.762 0.258 0.000 1.459 53 H HN 0.167 nan 8.280 nan 0.000 0.411 54 T N -1.498 113.169 114.554 0.189 0.000 2.940 54 T HA 0.692 5.043 4.350 0.002 0.000 0.288 54 T C 0.747 175.602 174.700 0.258 0.000 1.033 54 T CA -0.701 61.481 62.100 0.137 0.000 1.033 54 T CB 2.415 71.290 68.868 0.011 0.000 1.079 54 T HN 0.672 nan 8.240 nan 0.000 0.496 55 I N -0.824 119.830 120.570 0.140 0.000 2.676 55 I HA 0.702 4.873 4.170 0.002 0.000 0.309 55 I C -2.610 173.524 176.117 0.029 0.000 0.990 55 I CA -3.039 58.340 61.300 0.133 0.000 1.168 55 I CB 1.361 39.393 38.000 0.052 0.000 1.343 55 I HN 0.383 nan 8.210 nan 0.000 0.482 56 P HA 0.316 nan 4.420 nan 0.000 0.276 56 P C -0.898 176.472 177.300 0.117 0.000 1.244 56 P CA -0.330 62.816 63.100 0.077 0.000 0.801 56 P CB 1.676 33.388 31.700 0.019 0.000 1.006 57 V N 2.235 122.275 119.914 0.209 0.000 2.709 57 V HA 0.307 4.429 4.120 0.002 0.000 0.308 57 V C -0.134 176.091 176.094 0.218 0.000 1.062 57 V CA -0.799 61.596 62.300 0.158 0.000 0.901 57 V CB 1.865 33.734 31.823 0.077 0.000 1.003 57 V HN 0.414 nan 8.190 nan 0.000 0.425 58 L N 3.509 124.793 121.223 0.102 0.000 2.295 58 L HA 0.691 5.032 4.340 0.002 0.000 0.285 58 L C -0.533 176.395 176.870 0.096 0.000 1.035 58 L CA 0.317 55.215 54.840 0.097 0.000 0.806 58 L CB 1.455 43.526 42.059 0.019 0.000 1.214 58 L HN 0.707 nan 8.230 nan 0.000 0.426 59 D N 3.108 123.603 120.400 0.157 0.000 2.441 59 D HA 0.193 4.834 4.640 0.002 0.000 0.231 59 D C -1.375 174.979 176.300 0.090 0.000 1.073 59 D CA -0.231 53.850 54.000 0.136 0.000 0.850 59 D CB 1.008 41.960 40.800 0.253 0.000 1.062 59 D HN 0.508 nan 8.370 nan 0.000 0.524 60 D N 3.472 123.915 120.400 0.073 0.000 2.485 60 D HA 0.173 4.814 4.640 0.002 0.000 0.229 60 D C 0.012 176.375 176.300 0.105 0.000 1.101 60 D CA -0.289 53.787 54.000 0.126 0.000 0.906 60 D CB -0.250 40.690 40.800 0.233 0.000 1.019 60 D HN 0.313 nan 8.370 nan 0.000 0.516 61 N N 3.100 121.850 118.700 0.083 0.000 2.710 61 N HA -0.245 4.496 4.740 0.002 0.000 0.249 61 N C 0.901 176.444 175.510 0.055 0.000 1.059 61 N CA 1.328 54.418 53.050 0.067 0.000 0.720 61 N CB -0.777 37.756 38.487 0.077 0.000 0.983 61 N HN 0.810 nan 8.380 nan 0.000 0.544 62 G N -2.308 106.521 108.800 0.048 0.000 2.232 62 G HA2 -0.267 3.695 3.960 0.002 0.000 0.226 62 G HA3 -0.267 3.695 3.960 0.002 0.000 0.226 62 G C 0.160 175.067 174.900 0.012 0.000 0.996 62 G CA 0.318 45.436 45.100 0.030 0.000 0.626 62 G HN 0.400 nan 8.290 nan 0.000 0.509 63 T N 3.046 117.608 114.554 0.013 0.000 2.761 63 T HA 0.564 4.915 4.350 0.002 0.000 0.296 63 T C 0.273 174.929 174.700 -0.073 0.000 0.934 63 T CA 0.020 62.102 62.100 -0.031 0.000 1.091 63 T CB 1.337 70.192 68.868 -0.021 0.000 0.896 63 T HN 0.201 nan 8.240 nan 0.000 0.515 64 I N 5.101 125.615 120.570 -0.093 0.000 2.331 64 I HA 0.371 4.542 4.170 0.002 0.000 0.292 64 I C -0.068 175.954 176.117 -0.159 0.000 0.998 64 I CA -0.989 60.248 61.300 -0.105 0.000 1.267 64 I CB 1.045 38.982 38.000 -0.106 0.000 1.386 64 I HN 0.482 nan 8.210 nan 0.000 0.476 65 I N 5.804 126.270 120.570 -0.173 0.000 2.418 65 I HA 0.245 4.416 4.170 0.002 0.000 0.287 65 I C 0.563 176.611 176.117 -0.115 0.000 1.008 65 I CA -0.463 60.718 61.300 -0.198 0.000 1.104 65 I CB 1.714 39.502 38.000 -0.352 0.000 1.264 65 I HN 0.526 nan 8.210 nan 0.000 0.438 66 T N 2.480 116.974 114.554 -0.100 0.000 2.928 66 T HA 0.521 4.872 4.350 0.002 0.000 0.284 66 T C -0.076 174.591 174.700 -0.055 0.000 1.008 66 T CA -0.393 61.664 62.100 -0.072 0.000 1.057 66 T CB 2.365 71.181 68.868 -0.086 0.000 1.018 66 T HN 0.637 nan 8.240 nan 0.000 0.493 67 E N 0.694 120.867 120.200 -0.046 0.000 7.510 67 E HA -0.180 4.171 4.350 0.002 0.000 0.317 67 E C 0.918 177.469 176.600 -0.082 0.000 0.733 67 E CA 0.630 56.999 56.400 -0.052 0.000 1.377 67 E CB -0.779 28.909 29.700 -0.020 0.000 0.921 67 E HN 1.060 nan 8.360 nan 0.000 0.263 68 S N 3.972 119.569 115.700 -0.172 0.000 2.372 68 S HA -0.277 4.194 4.470 0.002 0.000 0.227 68 S C 1.401 175.840 174.600 -0.269 0.000 1.044 68 S CA 2.173 60.215 58.200 -0.262 0.000 1.050 68 S CB -0.436 62.513 63.200 -0.418 0.000 0.901 68 S HN 0.698 nan 8.310 nan 0.000 0.447 69 H N 1.915 120.920 119.070 -0.108 0.000 2.395 69 H HA 0.410 4.967 4.556 0.002 0.000 0.299 69 H C 2.583 177.847 175.328 -0.107 0.000 1.070 69 H CA 1.088 57.070 56.048 -0.111 0.000 1.356 69 H CB -0.659 29.007 29.762 -0.160 0.000 1.401 69 H HN 0.580 nan 8.280 nan 0.000 0.524 70 A N 1.038 123.872 122.820 0.024 0.000 1.877 70 A HA -0.142 4.179 4.320 0.002 0.000 0.216 70 A C 2.302 179.891 177.584 0.009 0.000 1.186 70 A CA 1.557 53.592 52.037 -0.003 0.000 0.620 70 A CB -0.820 18.176 19.000 -0.007 0.000 0.822 70 A HN 0.329 nan 8.150 nan 0.000 0.443 71 I N -0.321 120.245 120.570 -0.006 0.000 2.118 71 I HA -0.377 3.794 4.170 0.002 0.000 0.241 71 I C 2.803 178.969 176.117 0.081 0.000 1.070 71 I CA 2.061 63.382 61.300 0.035 0.000 1.327 71 I CB -0.377 37.624 38.000 0.002 0.000 1.034 71 I HN 0.374 nan 8.210 nan 0.000 0.405 72 M N -0.152 119.457 119.600 0.015 0.000 2.117 72 M HA -0.196 4.286 4.480 0.002 0.000 0.262 72 M C 2.431 178.710 176.300 -0.035 0.000 1.065 72 M CA 1.927 57.239 55.300 0.019 0.000 1.114 72 M CB -0.604 32.009 32.600 0.021 0.000 1.361 72 M HN 0.198 nan 8.290 nan 0.000 0.408 73 I N -0.622 119.862 120.570 -0.144 0.000 2.163 73 I HA -0.317 3.854 4.170 0.002 0.000 0.243 73 I C 2.633 178.682 176.117 -0.114 0.000 1.085 73 I CA 1.609 62.711 61.300 -0.329 0.000 1.347 73 I CB -0.555 37.146 38.000 -0.499 0.000 1.044 73 I HN 0.207 nan 8.210 nan 0.000 0.408 74 Y N 1.621 121.855 120.300 -0.110 0.000 2.128 74 Y HA -0.255 4.297 4.550 0.003 0.000 0.284 74 Y C 2.304 178.188 175.900 -0.028 0.000 1.154 74 Y CA 1.684 59.749 58.100 -0.059 0.000 1.149 74 Y CB -0.304 38.139 38.460 -0.028 0.000 0.976 74 Y HN 0.012 nan 8.280 nan 0.000 0.505 75 L N -1.200 120.081 121.223 0.098 0.000 2.046 75 L HA -0.226 4.116 4.340 0.002 0.000 0.208 75 L C 2.340 179.229 176.870 0.032 0.000 1.077 75 L CA 1.229 56.137 54.840 0.114 0.000 0.747 75 L CB -0.789 41.388 42.059 0.197 0.000 0.896 75 L HN 0.134 nan 8.230 nan 0.000 0.432 76 V N -0.752 119.170 119.914 0.014 0.000 2.307 76 V HA -0.269 3.853 4.120 0.002 0.000 0.245 76 V C 2.549 178.626 176.094 -0.027 0.000 1.045 76 V CA 2.322 64.641 62.300 0.032 0.000 1.024 76 V CB -0.869 31.005 31.823 0.085 0.000 0.651 76 V HN 0.459 nan 8.190 nan 0.000 0.449 77 T N -0.445 114.061 114.554 -0.081 0.000 2.652 77 T HA -0.265 4.086 4.350 0.002 0.000 0.267 77 T C 1.976 176.532 174.700 -0.239 0.000 1.039 77 T CA 2.042 64.078 62.100 -0.108 0.000 1.153 77 T CB -0.179 68.626 68.868 -0.105 0.000 0.863 77 T HN 0.415 nan 8.240 nan 0.000 0.428 78 K N -0.652 119.464 120.400 -0.473 0.000 2.137 78 K HA 0.005 4.326 4.320 0.002 0.000 0.202 78 K C 1.238 177.400 176.600 -0.730 0.000 1.052 78 K CA 0.919 56.761 56.287 -0.743 0.000 0.961 78 K CB 0.113 31.842 32.500 -1.284 0.000 0.741 78 K HN 0.379 nan 8.250 nan 0.000 0.452 79 Y N -0.479 119.736 120.300 -0.142 0.000 2.445 79 Y HA 0.301 4.853 4.550 0.002 0.000 0.247 79 Y C 0.908 176.780 175.900 -0.046 0.000 1.129 79 Y CA -0.403 57.649 58.100 -0.080 0.000 1.251 79 Y CB 0.430 38.848 38.460 -0.069 0.000 1.176 79 Y HN -0.052 nan 8.280 nan 0.000 0.522 80 G N 0.613 109.454 108.800 0.068 0.000 2.491 80 G HA2 0.130 4.091 3.960 0.002 0.000 0.242 80 G HA3 0.130 4.091 3.960 0.002 0.000 0.242 80 G C 0.632 175.553 174.900 0.035 0.000 1.266 80 G CA -0.312 44.821 45.100 0.054 0.000 0.844 80 G HN 0.287 nan 8.290 nan 0.000 0.571 81 K N -0.205 120.216 120.400 0.035 0.000 2.323 81 K HA 0.135 4.457 4.320 0.002 0.000 0.197 81 K C 0.122 176.731 176.600 0.017 0.000 1.043 81 K CA 0.919 57.221 56.287 0.024 0.000 0.997 81 K CB 0.344 32.859 32.500 0.025 0.000 0.807 81 K HN 0.819 nan 8.250 nan 0.000 0.497 82 D N -2.083 118.329 120.400 0.020 0.000 2.744 82 D HA 0.140 4.781 4.640 0.002 0.000 0.304 82 D C -0.923 175.389 176.300 0.020 0.000 1.179 82 D CA -0.761 53.247 54.000 0.013 0.000 1.024 82 D CB 0.493 41.299 40.800 0.010 0.000 1.453 82 D HN -0.309 nan 8.370 nan 0.000 0.529 83 D N -1.165 119.241 120.400 0.011 0.000 2.755 83 D HA 0.156 4.797 4.640 0.002 0.000 0.257 83 D C 0.968 177.270 176.300 0.003 0.000 1.291 83 D CA 0.054 54.065 54.000 0.018 0.000 0.836 83 D CB 0.338 41.148 40.800 0.016 0.000 1.059 83 D HN 0.337 nan 8.370 nan 0.000 0.486 84 S N -0.635 115.068 115.700 0.004 0.000 2.402 84 S HA -0.085 4.386 4.470 0.002 0.000 0.229 84 S C 1.723 176.308 174.600 -0.025 0.000 1.021 84 S CA 0.608 58.798 58.200 -0.018 0.000 0.974 84 S CB -0.136 63.052 63.200 -0.019 0.000 0.800 84 S HN 0.340 nan 8.310 nan 0.000 0.484 85 L N -1.263 119.969 121.223 0.015 0.000 2.375 85 L HA 0.308 4.649 4.340 0.002 0.000 0.215 85 L C 0.311 177.253 176.870 0.119 0.000 1.108 85 L CA 0.500 55.352 54.840 0.019 0.000 0.830 85 L CB 0.014 42.111 42.059 0.064 0.000 0.959 85 L HN 0.420 nan 8.230 nan 0.000 0.457 86 Y N 0.602 120.888 120.300 -0.024 0.000 2.379 86 Y HA 0.370 4.921 4.550 0.002 0.000 0.342 86 Y C -2.655 173.239 175.900 -0.010 0.000 1.126 86 Y CA -2.884 55.210 58.100 -0.011 0.000 1.310 86 Y CB 0.979 39.444 38.460 0.008 0.000 1.115 86 Y HN -0.165 nan 8.280 nan 0.000 0.505 87 P HA 0.088 nan 4.420 nan 0.000 0.265 87 P C 0.009 177.118 177.300 -0.319 0.000 1.187 87 P CA 0.351 63.299 63.100 -0.253 0.000 0.766 87 P CB 0.946 32.510 31.700 -0.228 0.000 0.820 88 K N 0.795 121.096 120.400 -0.164 0.000 2.356 88 K HA 0.003 4.324 4.320 0.002 0.000 0.195 88 K C 0.306 176.845 176.600 -0.102 0.000 1.037 88 K CA 0.162 56.377 56.287 -0.120 0.000 1.014 88 K CB -0.028 32.438 32.500 -0.057 0.000 0.815 88 K HN 0.541 nan 8.250 nan 0.000 0.507 89 D N 1.518 121.859 120.400 -0.098 0.000 2.434 89 D HA -0.020 4.622 4.640 0.002 0.000 0.252 89 D C -1.750 174.501 176.300 -0.083 0.000 1.185 89 D CA -1.465 52.490 54.000 -0.075 0.000 0.886 89 D CB 1.151 41.912 40.800 -0.064 0.000 1.148 89 D HN -0.149 nan 8.370 nan 0.000 0.483 90 P HA -0.205 nan 4.420 nan 0.000 0.216 90 P C 1.261 178.529 177.300 -0.053 0.000 1.150 90 P CA 0.627 63.696 63.100 -0.051 0.000 0.843 90 P CB 0.207 31.889 31.700 -0.030 0.000 0.787 91 V N 0.103 119.989 119.914 -0.047 0.000 2.346 91 V HA -0.170 3.952 4.120 0.002 0.000 0.244 91 V C 2.244 178.308 176.094 -0.050 0.000 1.037 91 V CA 1.652 63.928 62.300 -0.040 0.000 1.029 91 V CB -0.908 30.896 31.823 -0.031 0.000 0.663 91 V HN 0.140 nan 8.190 nan 0.000 0.454 92 K N -0.057 120.305 120.400 -0.063 0.000 2.148 92 K HA -0.214 4.107 4.320 0.002 0.000 0.204 92 K C 2.168 178.703 176.600 -0.108 0.000 1.050 92 K CA 1.293 57.538 56.287 -0.072 0.000 0.942 92 K CB -0.194 32.262 32.500 -0.074 0.000 0.724 92 K HN 0.465 nan 8.250 nan 0.000 0.446 93 Q N 0.883 120.588 119.800 -0.158 0.000 2.124 93 Q HA -0.144 4.197 4.340 0.002 0.000 0.202 93 Q C 2.073 178.009 176.000 -0.106 0.000 0.977 93 Q CA 1.371 57.027 55.803 -0.245 0.000 0.850 93 Q CB -0.086 28.461 28.738 -0.318 0.000 0.901 93 Q HN 0.340 nan 8.270 nan 0.000 0.429 94 A N 0.996 123.785 122.820 -0.052 0.000 1.933 94 A HA -0.224 4.097 4.320 0.002 0.000 0.218 94 A C 2.061 179.650 177.584 0.008 0.000 1.175 94 A CA 1.563 53.597 52.037 -0.005 0.000 0.628 94 A CB -0.583 18.412 19.000 -0.009 0.000 0.814 94 A HN 0.374 nan 8.150 nan 0.000 0.444 95 R N -0.437 120.055 120.500 -0.013 0.000 2.081 95 R HA -0.089 4.253 4.340 0.002 0.000 0.235 95 R C 1.947 178.258 176.300 0.019 0.000 1.131 95 R CA 1.694 57.791 56.100 -0.006 0.000 0.960 95 R CB -0.358 29.930 30.300 -0.020 0.000 0.856 95 R HN 0.334 nan 8.270 nan 0.000 0.436 96 V N 1.422 121.347 119.914 0.018 0.000 2.295 96 V HA -0.261 3.861 4.120 0.002 0.000 0.246 96 V C 1.720 177.900 176.094 0.143 0.000 1.049 96 V CA 2.260 64.606 62.300 0.077 0.000 1.024 96 V CB -0.763 31.105 31.823 0.075 0.000 0.648 96 V HN 0.484 nan 8.190 nan 0.000 0.447 97 N N 0.092 118.888 118.700 0.160 0.000 2.104 97 N HA -0.200 4.542 4.740 0.002 0.000 0.190 97 N C 2.059 177.700 175.510 0.218 0.000 1.024 97 N CA 1.428 54.610 53.050 0.220 0.000 0.853 97 N CB -0.216 38.398 38.487 0.211 0.000 1.008 97 N HN 0.425 nan 8.380 nan 0.000 0.424 98 S N 0.545 116.331 115.700 0.142 0.000 2.383 98 S HA -0.041 4.431 4.470 0.002 0.000 0.227 98 S C 1.987 176.676 174.600 0.149 0.000 1.026 98 S CA 1.072 59.350 58.200 0.130 0.000 0.981 98 S CB -0.184 63.050 63.200 0.056 0.000 0.818 98 S HN 0.389 nan 8.310 nan 0.000 0.472 99 A N 1.453 124.342 122.820 0.116 0.000 1.930 99 A HA 0.119 4.440 4.320 0.002 0.000 0.217 99 A C 2.185 179.869 177.584 0.167 0.000 1.175 99 A CA 1.259 53.382 52.037 0.143 0.000 0.627 99 A CB -0.754 18.302 19.000 0.093 0.000 0.815 99 A HN 0.574 nan 8.150 nan 0.000 0.443 100 L N -1.165 120.111 121.223 0.089 0.000 2.012 100 L HA -0.226 4.115 4.340 0.002 0.000 0.210 100 L C 2.613 179.276 176.870 -0.345 0.000 1.073 100 L CA 1.461 56.248 54.840 -0.088 0.000 0.748 100 L CB -0.876 41.104 42.059 -0.132 0.000 0.891 100 L HN 0.473 nan 8.230 nan 0.000 0.431 101 H N -1.262 117.759 119.070 -0.081 0.000 2.423 101 H HA -0.173 4.384 4.556 0.002 0.000 0.297 101 H C 2.091 177.415 175.328 -0.007 0.000 1.075 101 H CA 1.617 57.616 56.048 -0.081 0.000 1.342 101 H CB -0.175 29.569 29.762 -0.030 0.000 1.395 101 H HN 0.299 nan 8.280 nan 0.000 0.530 102 F N 2.277 122.240 119.950 0.021 0.000 2.102 102 F HA -0.158 4.371 4.527 0.002 0.000 0.298 102 F C 2.561 178.355 175.800 -0.011 0.000 1.105 102 F CA 1.377 59.377 58.000 0.000 0.000 1.239 102 F CB -0.040 38.956 39.000 -0.007 0.000 0.991 102 F HN -0.015 nan 8.300 nan 0.000 0.474 103 E N 0.316 120.470 120.200 -0.077 0.000 2.072 103 E HA -0.188 4.163 4.350 0.002 0.000 0.191 103 E C 2.351 178.888 176.600 -0.106 0.000 0.985 103 E CA 1.618 57.952 56.400 -0.111 0.000 0.801 103 E CB -0.310 29.458 29.700 0.114 0.000 0.750 103 E HN 0.541 nan 8.360 nan 0.000 0.452 104 S N -0.897 114.710 115.700 -0.156 0.000 2.362 104 S HA 0.004 4.475 4.470 0.002 0.000 0.221 104 S C 2.222 176.792 174.600 -0.050 0.000 1.032 104 S CA 1.090 59.239 58.200 -0.085 0.000 0.973 104 S CB -0.545 62.489 63.200 -0.278 0.000 0.849 104 S HN 0.240 nan 8.310 nan 0.000 0.465 105 G N 0.207 108.959 108.800 -0.081 0.000 2.572 105 G HA2 0.201 4.162 3.960 0.002 0.000 0.216 105 G HA3 0.201 4.162 3.960 0.002 0.000 0.216 105 G C 1.136 175.929 174.900 -0.179 0.000 1.133 105 G CA 0.914 45.970 45.100 -0.073 0.000 0.791 105 G HN 0.496 nan 8.290 nan 0.000 0.538 106 V N -0.511 119.203 119.914 -0.332 0.000 3.134 106 V HA 0.244 4.365 4.120 0.002 0.000 0.222 106 V C 2.481 178.264 176.094 -0.519 0.000 1.247 106 V CA 0.092 62.101 62.300 -0.485 0.000 1.281 106 V CB -0.398 31.035 31.823 -0.650 0.000 1.169 106 V HN 0.173 nan 8.190 nan 0.000 0.512 107 L N -0.665 120.207 121.223 -0.585 0.000 2.007 107 L HA -0.102 4.239 4.340 0.002 0.000 0.205 107 L C 2.373 179.108 176.870 -0.225 0.000 1.073 107 L CA 2.219 56.834 54.840 -0.374 0.000 0.744 107 L CB -0.487 41.405 42.059 -0.279 0.000 0.898 107 L HN 0.402 nan 8.230 nan 0.000 0.435 108 F N 0.711 120.498 119.950 -0.272 0.000 2.084 108 F HA -0.211 4.317 4.527 0.001 0.000 0.296 108 F C 2.511 178.116 175.800 -0.324 0.000 1.111 108 F CA 1.347 59.209 58.000 -0.231 0.000 1.224 108 F CB -0.244 38.677 39.000 -0.132 0.000 0.991 108 F HN 0.016 nan 8.300 nan 0.000 0.471 109 A N 0.932 123.518 122.820 -0.390 0.000 1.915 109 A HA -0.302 4.019 4.320 0.002 0.000 0.220 109 A C 2.281 179.245 177.584 -1.034 0.000 1.198 109 A CA 2.402 54.002 52.037 -0.728 0.000 0.647 109 A CB -0.914 17.754 19.000 -0.554 0.000 0.825 109 A HN 0.529 nan 8.150 nan 0.000 0.456 110 R N -1.614 118.494 120.500 -0.653 0.000 2.073 110 R HA -0.009 4.332 4.340 0.002 0.000 0.229 110 R C 2.430 178.520 176.300 -0.349 0.000 1.120 110 R CA 1.329 57.198 56.100 -0.385 0.000 0.967 110 R CB -0.408 29.712 30.300 -0.302 0.000 0.862 110 R HN 0.675 nan 8.270 nan 0.000 0.436 111 M N 0.731 120.035 119.600 -0.494 0.000 2.073 111 M HA -0.270 4.211 4.480 0.002 0.000 0.258 111 M C 2.422 178.309 176.300 -0.689 0.000 1.070 111 M CA 1.780 56.677 55.300 -0.673 0.000 1.103 111 M CB -0.175 31.991 32.600 -0.723 0.000 1.321 111 M HN 0.044 nan 8.290 nan 0.000 0.405 112 R N -0.446 119.605 120.500 -0.748 0.000 2.091 112 R HA -0.165 4.176 4.340 0.002 0.000 0.238 112 R C 2.046 178.273 176.300 -0.121 0.000 1.136 112 R CA 2.010 57.800 56.100 -0.517 0.000 0.959 112 R CB -0.497 29.370 30.300 -0.722 0.000 0.856 112 R HN 0.467 nan 8.270 nan 0.000 0.437 113 F N 0.023 119.886 119.950 -0.144 0.000 2.250 113 F HA -0.215 4.312 4.527 0.001 0.000 0.301 113 F C 2.016 177.826 175.800 0.017 0.000 1.077 113 F CA 0.474 58.462 58.000 -0.020 0.000 1.348 113 F CB -0.009 39.007 39.000 0.027 0.000 1.040 113 F HN 0.078 nan 8.300 nan 0.000 0.509 114 I N -1.670 119.003 120.570 0.171 0.000 2.494 114 I HA -0.193 3.978 4.170 0.002 0.000 0.250 114 I C 1.831 178.143 176.117 0.325 0.000 1.112 114 I CA 0.582 61.996 61.300 0.190 0.000 1.438 114 I CB -0.343 37.731 38.000 0.125 0.000 1.111 114 I HN -0.046 nan 8.210 nan 0.000 0.431 115 F N 1.032 120.986 119.950 0.006 0.000 2.270 115 F HA -0.028 4.500 4.527 0.002 0.000 0.295 115 F C 2.559 178.360 175.800 0.001 0.000 1.087 115 F CA 0.886 58.881 58.000 -0.010 0.000 1.365 115 F CB -0.843 38.148 39.000 -0.015 0.000 1.056 115 F HN 0.130 nan 8.300 nan 0.000 0.506 116 E N 1.149 121.475 120.200 0.211 0.000 2.047 116 E HA -0.218 4.134 4.350 0.002 0.000 0.191 116 E C 2.381 178.935 176.600 -0.077 0.000 0.987 116 E CA 1.256 57.720 56.400 0.107 0.000 0.799 116 E CB -0.083 29.611 29.700 -0.010 0.000 0.752 116 E HN 0.396 nan 8.360 nan 0.000 0.449 117 R N 0.358 120.889 120.500 0.052 0.000 2.170 117 R HA -0.154 4.187 4.340 0.002 0.000 0.242 117 R C 2.125 178.489 176.300 0.106 0.000 1.145 117 R CA 1.711 57.927 56.100 0.194 0.000 0.984 117 R CB -0.618 29.860 30.300 0.297 0.000 0.869 117 R HN 0.268 nan 8.270 nan 0.000 0.455 118 I N 1.003 121.590 120.570 0.029 0.000 2.339 118 I HA -0.145 4.027 4.170 0.002 0.000 0.245 118 I C 2.297 178.305 176.117 -0.181 0.000 1.096 118 I CA 0.806 62.069 61.300 -0.062 0.000 1.408 118 I CB -0.073 37.868 38.000 -0.099 0.000 1.092 118 I HN 0.068 nan 8.210 nan 0.000 0.423 119 L N -0.794 120.276 121.223 -0.255 0.000 2.156 119 L HA -0.092 4.249 4.340 0.002 0.000 0.208 119 L C 1.788 178.205 176.870 -0.755 0.000 1.095 119 L CA 1.374 55.886 54.840 -0.547 0.000 0.770 119 L CB -0.201 41.499 42.059 -0.599 0.000 0.914 119 L HN 0.215 nan 8.230 nan 0.000 0.439 120 F N -2.905 116.945 119.950 -0.166 0.000 2.747 120 F HA 0.178 4.707 4.527 0.003 0.000 0.305 120 F C 1.545 177.327 175.800 -0.031 0.000 1.065 120 F CA -0.084 57.805 58.000 -0.184 0.000 1.230 120 F CB 0.149 38.914 39.000 -0.392 0.000 1.027 120 F HN -0.186 nan 8.300 nan 0.000 0.607 121 F N -0.445 119.615 119.950 0.184 0.000 2.678 121 F HA 0.383 4.911 4.527 0.002 0.000 0.305 121 F C 1.704 177.537 175.800 0.055 0.000 1.090 121 F CA 0.193 58.263 58.000 0.118 0.000 1.272 121 F CB 0.461 39.529 39.000 0.112 0.000 1.060 121 F HN 0.053 nan 8.300 nan 0.000 0.576 122 G N 1.140 110.033 108.800 0.155 0.000 2.143 122 G HA2 -0.251 3.711 3.960 0.002 0.000 0.248 122 G HA3 -0.251 3.711 3.960 0.002 0.000 0.248 122 G C 0.207 175.140 174.900 0.054 0.000 0.991 122 G CA -0.231 44.911 45.100 0.071 0.000 0.689 122 G HN 0.105 nan 8.290 nan 0.000 0.522 123 K N 0.375 120.817 120.400 0.071 0.000 2.126 123 K HA 0.576 4.898 4.320 0.002 0.000 0.257 123 K C 1.265 177.870 176.600 0.008 0.000 1.007 123 K CA 0.292 56.609 56.287 0.050 0.000 0.928 123 K CB 1.283 33.832 32.500 0.081 0.000 1.013 123 K HN 0.527 nan 8.250 nan 0.000 0.473 124 S N -1.302 114.401 115.700 0.005 0.000 2.730 124 S HA 0.074 4.545 4.470 0.002 0.000 0.244 124 S C -0.177 174.420 174.600 -0.005 0.000 1.022 124 S CA -0.596 57.596 58.200 -0.013 0.000 1.014 124 S CB -0.085 63.106 63.200 -0.015 0.000 0.963 124 S HN 0.632 nan 8.310 nan 0.000 0.540 125 D N 0.778 121.185 120.400 0.010 0.000 2.477 125 D HA 0.549 5.190 4.640 0.002 0.000 0.234 125 D C -0.908 175.413 176.300 0.034 0.000 1.048 125 D CA -0.935 53.076 54.000 0.018 0.000 0.959 125 D CB 1.088 41.900 40.800 0.019 0.000 1.408 125 D HN 0.172 nan 8.370 nan 0.000 0.496 126 I N 0.649 121.243 120.570 0.040 0.000 2.437 126 I HA 0.255 4.426 4.170 0.002 0.000 0.279 126 I C -2.347 173.798 176.117 0.046 0.000 1.028 126 I CA -1.767 59.568 61.300 0.058 0.000 1.142 126 I CB 1.636 39.683 38.000 0.078 0.000 1.266 126 I HN 0.054 nan 8.210 nan 0.000 0.461 127 P HA 0.077 nan 4.420 nan 0.000 0.269 127 P C 0.424 177.738 177.300 0.023 0.000 1.217 127 P CA -0.140 62.973 63.100 0.021 0.000 0.783 127 P CB 0.786 32.490 31.700 0.007 0.000 0.898 128 E N 1.131 121.341 120.200 0.015 0.000 2.130 128 E HA -0.229 4.122 4.350 0.002 0.000 0.196 128 E C 1.444 178.054 176.600 0.017 0.000 0.998 128 E CA 1.871 58.283 56.400 0.019 0.000 0.806 128 E CB -0.555 29.153 29.700 0.014 0.000 0.738 128 E HN 0.623 nan 8.360 nan 0.000 0.459 129 D N 0.291 120.687 120.400 -0.007 0.000 2.117 129 D HA -0.166 4.475 4.640 0.002 0.000 0.198 129 D C 1.603 177.899 176.300 -0.005 0.000 0.982 129 D CA 0.865 54.847 54.000 -0.031 0.000 0.828 129 D CB -0.345 40.400 40.800 -0.093 0.000 0.967 129 D HN -0.029 nan 8.370 nan 0.000 0.464 130 R N 0.654 121.161 120.500 0.011 0.000 2.117 130 R HA -0.073 4.268 4.340 0.002 0.000 0.243 130 R C 2.548 178.906 176.300 0.096 0.000 1.143 130 R CA 0.748 56.896 56.100 0.081 0.000 0.968 130 R CB -1.265 29.083 30.300 0.080 0.000 0.863 130 R HN 0.275 nan 8.270 nan 0.000 0.444 131 V N 1.434 121.388 119.914 0.067 0.000 2.307 131 V HA -0.198 3.924 4.120 0.002 0.000 0.245 131 V C 2.237 178.360 176.094 0.049 0.000 1.045 131 V CA 1.750 64.084 62.300 0.057 0.000 1.024 131 V CB -0.399 31.461 31.823 0.063 0.000 0.651 131 V HN 0.358 nan 8.190 nan 0.000 0.449 132 E N -1.178 119.064 120.200 0.071 0.000 2.106 132 E HA -0.220 4.131 4.350 0.002 0.000 0.192 132 E C 2.108 178.787 176.600 0.132 0.000 0.984 132 E CA 1.422 57.872 56.400 0.085 0.000 0.806 132 E CB -0.232 29.515 29.700 0.078 0.000 0.750 132 E HN 0.716 nan 8.360 nan 0.000 0.458 133 Y N 0.910 121.196 120.300 -0.022 0.000 2.097 133 Y HA -0.314 4.237 4.550 0.001 0.000 0.282 133 Y C 2.437 178.276 175.900 -0.102 0.000 1.152 133 Y CA 0.926 59.010 58.100 -0.025 0.000 1.136 133 Y CB 0.047 38.520 38.460 0.021 0.000 0.975 133 Y HN -0.123 nan 8.280 nan 0.000 0.498 134 V N 0.163 120.044 119.914 -0.054 0.000 2.255 134 V HA -0.390 3.731 4.120 0.002 0.000 0.247 134 V C 2.032 177.770 176.094 -0.594 0.000 1.051 134 V CA 2.265 64.356 62.300 -0.348 0.000 1.018 134 V CB -0.773 30.858 31.823 -0.320 0.000 0.641 134 V HN 0.468 nan 8.190 nan 0.000 0.445 135 Q N -0.558 119.031 119.800 -0.352 0.000 2.170 135 Q HA -0.252 4.090 4.340 0.002 0.000 0.203 135 Q C 2.318 178.282 176.000 -0.059 0.000 0.976 135 Q CA 1.607 57.272 55.803 -0.231 0.000 0.858 135 Q CB -0.169 28.596 28.738 0.046 0.000 0.907 135 Q HN 0.453 nan 8.270 nan 0.000 0.433 136 K N 0.599 120.977 120.400 -0.038 0.000 2.063 136 K HA -0.164 4.157 4.320 0.002 0.000 0.208 136 K C 2.085 178.687 176.600 0.003 0.000 1.048 136 K CA 1.806 58.103 56.287 0.016 0.000 0.928 136 K CB -0.451 32.066 32.500 0.028 0.000 0.713 136 K HN 0.218 nan 8.250 nan 0.000 0.442 137 S N -0.663 114.967 115.700 -0.117 0.000 2.370 137 S HA -0.196 4.275 4.470 0.002 0.000 0.226 137 S C 1.959 176.634 174.600 0.125 0.000 1.033 137 S CA 1.124 59.290 58.200 -0.058 0.000 1.011 137 S CB -0.779 62.273 63.200 -0.247 0.000 0.852 137 S HN 0.307 nan 8.310 nan 0.000 0.457 138 Y N 2.246 122.569 120.300 0.039 0.000 2.151 138 Y HA -0.044 4.507 4.550 0.002 0.000 0.284 138 Y C 2.770 178.737 175.900 0.112 0.000 1.166 138 Y CA 0.844 58.941 58.100 -0.006 0.000 1.163 138 Y CB -1.232 37.099 38.460 -0.215 0.000 0.974 138 Y HN 0.529 nan 8.280 nan 0.000 0.511 139 E N 0.402 120.819 120.200 0.361 0.000 2.051 139 E HA -0.194 4.158 4.350 0.002 0.000 0.192 139 E C 2.128 178.819 176.600 0.152 0.000 0.991 139 E CA 1.239 57.804 56.400 0.274 0.000 0.799 139 E CB -0.324 29.499 29.700 0.205 0.000 0.748 139 E HN 0.454 nan 8.360 nan 0.000 0.449 140 L N 0.589 121.898 121.223 0.144 0.000 2.042 140 L HA -0.220 4.121 4.340 0.002 0.000 0.210 140 L C 2.748 179.575 176.870 -0.072 0.000 1.076 140 L CA 0.747 55.621 54.840 0.057 0.000 0.749 140 L CB -0.509 41.672 42.059 0.203 0.000 0.893 140 L HN 0.271 nan 8.230 nan 0.000 0.432 141 L N 0.276 121.567 121.223 0.113 0.000 2.017 141 L HA -0.230 4.111 4.340 0.002 0.000 0.208 141 L C 2.474 179.283 176.870 -0.102 0.000 1.073 141 L CA 1.966 56.806 54.840 0.000 0.000 0.745 141 L CB -0.602 41.541 42.059 0.140 0.000 0.894 141 L HN 0.253 nan 8.230 nan 0.000 0.432 142 E N -0.196 120.012 120.200 0.014 0.000 2.038 142 E HA -0.255 4.096 4.350 0.002 0.000 0.195 142 E C 1.823 178.395 176.600 -0.047 0.000 1.000 142 E CA 1.934 58.346 56.400 0.020 0.000 0.803 142 E CB -0.321 29.476 29.700 0.161 0.000 0.750 142 E HN 0.549 nan 8.360 nan 0.000 0.448 143 D N -0.825 119.547 120.400 -0.048 0.000 2.218 143 D HA -0.106 4.536 4.640 0.002 0.000 0.204 143 D C 1.642 177.863 176.300 -0.132 0.000 0.976 143 D CA 1.512 55.466 54.000 -0.077 0.000 0.853 143 D CB -0.321 40.438 40.800 -0.067 0.000 0.939 143 D HN 0.256 nan 8.370 nan 0.000 0.481 144 T N 0.283 114.716 114.554 -0.202 0.000 2.978 144 T HA 0.082 4.433 4.350 0.002 0.000 0.262 144 T C 1.493 176.065 174.700 -0.213 0.000 1.063 144 T CA 0.021 61.970 62.100 -0.251 0.000 1.140 144 T CB 0.139 68.767 68.868 -0.400 0.000 0.886 144 T HN 0.113 nan 8.240 nan 0.000 0.470 145 L N 3.636 124.726 121.223 -0.222 0.000 2.803 145 L HA 0.094 4.435 4.340 0.002 0.000 0.241 145 L C 1.837 178.624 176.870 -0.138 0.000 1.404 145 L CA -0.308 54.397 54.840 -0.225 0.000 1.211 145 L CB -0.379 41.507 42.059 -0.289 0.000 1.585 145 L HN 0.199 nan 8.230 nan 0.000 0.430 146 V N -4.169 115.678 119.914 -0.112 0.000 2.759 146 V HA -0.043 4.078 4.120 0.002 0.000 0.256 146 V C 0.918 176.975 176.094 -0.061 0.000 1.080 146 V CA 1.010 63.266 62.300 -0.074 0.000 1.101 146 V CB -0.269 31.516 31.823 -0.064 0.000 0.698 146 V HN 0.395 nan 8.190 nan 0.000 0.477 147 D N -0.221 120.140 120.400 -0.066 0.000 2.592 147 D HA 0.228 4.869 4.640 0.002 0.000 0.259 147 D C 0.311 176.563 176.300 -0.079 0.000 1.144 147 D CA -0.267 53.709 54.000 -0.041 0.000 1.080 147 D CB 1.829 42.629 40.800 0.000 0.000 1.225 147 D HN 0.033 nan 8.370 nan 0.000 0.619 148 D N -0.498 119.852 120.400 -0.085 0.000 2.144 148 D HA -0.011 4.630 4.640 0.002 0.000 0.200 148 D C 0.267 176.269 176.300 -0.497 0.000 0.978 148 D CA 1.192 55.023 54.000 -0.281 0.000 0.833 148 D CB 0.166 40.772 40.800 -0.323 0.000 0.961 148 D HN 0.195 nan 8.370 nan 0.000 0.470 149 F N -1.278 118.718 119.950 0.077 0.000 2.613 149 F HA 0.252 4.780 4.527 0.002 0.000 0.342 149 F C 1.322 177.079 175.800 -0.072 0.000 1.066 149 F CA -0.950 57.113 58.000 0.106 0.000 1.002 149 F CB 1.125 40.207 39.000 0.137 0.000 1.319 149 F HN -0.434 nan 8.300 nan 0.000 0.495 150 V N 0.990 120.959 119.914 0.092 0.000 2.427 150 V HA -0.121 4.001 4.120 0.002 0.000 0.248 150 V C 1.433 177.506 176.094 -0.035 0.000 1.051 150 V CA 2.313 64.544 62.300 -0.113 0.000 1.048 150 V CB -0.088 31.666 31.823 -0.115 0.000 0.666 150 V HN 0.789 nan 8.190 nan 0.000 0.456 151 A N -1.891 120.957 122.820 0.047 0.000 2.564 151 A HA 0.705 5.026 4.320 0.002 0.000 0.279 151 A C 0.679 178.282 177.584 0.032 0.000 1.232 151 A CA 0.696 52.747 52.037 0.024 0.000 0.950 151 A CB 0.026 19.047 19.000 0.035 0.000 1.138 151 A HN 0.979 nan 8.150 nan 0.000 0.526 152 G N -0.599 108.243 108.800 0.069 0.000 2.332 152 G HA2 0.251 4.212 3.960 0.002 0.000 0.265 152 G HA3 0.251 4.212 3.960 0.002 0.000 0.265 152 G C -2.897 172.095 174.900 0.154 0.000 1.329 152 G CA 0.093 45.235 45.100 0.069 0.000 0.949 152 G HN -0.165 nan 8.290 nan 0.000 0.476 153 P HA 0.246 nan 4.420 nan 0.000 0.249 153 P C 0.430 177.921 177.300 0.318 0.000 1.229 153 P CA 0.888 64.103 63.100 0.193 0.000 0.788 153 P CB 0.572 32.332 31.700 0.100 0.000 1.072 154 T N 0.246 114.923 114.554 0.206 0.000 2.876 154 T HA 0.397 4.748 4.350 0.002 0.000 0.289 154 T C -0.410 174.061 174.700 -0.381 0.000 1.014 154 T CA -0.562 61.511 62.100 -0.044 0.000 0.986 154 T CB 1.163 69.997 68.868 -0.056 0.000 1.021 154 T HN -0.123 nan 8.240 nan 0.000 0.458 155 M N 3.809 122.789 119.600 -1.033 0.000 2.238 155 M HA 0.272 4.753 4.480 0.002 0.000 0.350 155 M C 0.171 176.185 176.300 -0.477 0.000 1.321 155 M CA 0.421 55.086 55.300 -1.058 0.000 1.097 155 M CB 0.129 32.064 32.600 -1.108 0.000 1.713 155 M HN 0.852 nan 8.290 nan 0.000 0.455 156 T N 1.365 115.700 114.554 -0.366 0.000 2.864 156 T HA 0.420 4.771 4.350 0.002 0.000 0.289 156 T C 1.189 175.652 174.700 -0.395 0.000 1.082 156 T CA -0.760 61.187 62.100 -0.254 0.000 1.009 156 T CB 0.770 69.594 68.868 -0.073 0.000 1.234 156 T HN 0.755 nan 8.240 nan 0.000 0.526 157 I N -0.599 119.854 120.570 -0.196 0.000 2.399 157 I HA -0.014 4.157 4.170 0.002 0.000 0.254 157 I C 2.478 178.605 176.117 0.016 0.000 1.146 157 I CA 1.582 62.826 61.300 -0.093 0.000 1.412 157 I CB -0.917 37.141 38.000 0.097 0.000 1.076 157 I HN 0.676 nan 8.210 nan 0.000 0.432 158 A N 1.518 124.375 122.820 0.062 0.000 1.972 158 A HA -0.200 4.122 4.320 0.002 0.000 0.219 158 A C 1.986 179.692 177.584 0.203 0.000 1.169 158 A CA 1.934 54.059 52.037 0.146 0.000 0.635 158 A CB -0.704 18.379 19.000 0.138 0.000 0.810 158 A HN 0.577 nan 8.150 nan 0.000 0.446 159 D N -0.565 119.922 120.400 0.145 0.000 2.144 159 D HA -0.139 4.503 4.640 0.002 0.000 0.199 159 D C 1.530 178.088 176.300 0.429 0.000 0.984 159 D CA 1.170 55.393 54.000 0.370 0.000 0.834 159 D CB -0.307 40.700 40.800 0.346 0.000 0.955 159 D HN 0.454 nan 8.370 nan 0.000 0.465 160 F N 1.812 121.902 119.950 0.234 0.000 2.146 160 F HA -0.097 4.431 4.527 0.002 0.000 0.298 160 F C 2.792 178.677 175.800 0.141 0.000 1.096 160 F CA 0.263 58.363 58.000 0.167 0.000 1.275 160 F CB -1.216 37.856 39.000 0.119 0.000 1.008 160 F HN -0.142 nan 8.300 nan 0.000 0.480 161 S N -0.372 115.517 115.700 0.315 0.000 2.353 161 S HA -0.206 4.265 4.470 0.002 0.000 0.222 161 S C 2.377 177.130 174.600 0.256 0.000 1.035 161 S CA 1.574 59.897 58.200 0.204 0.000 1.025 161 S CB -0.941 62.397 63.200 0.230 0.000 0.902 161 S HN 0.424 nan 8.310 nan 0.000 0.440 162 C N 0.864 120.374 119.300 0.350 0.000 2.413 162 C HA -0.044 4.418 4.460 0.002 0.000 0.276 162 C C 2.473 177.763 174.990 0.500 0.000 1.236 162 C CA 0.419 59.697 59.018 0.435 0.000 1.735 162 C CB -1.194 26.841 27.740 0.490 0.000 2.031 162 C HN 0.540 nan 8.230 nan 0.000 0.474 163 I N 1.888 122.735 120.570 0.462 0.000 2.546 163 I HA -0.113 4.058 4.170 0.002 0.000 0.255 163 I C 2.620 178.850 176.117 0.188 0.000 1.163 163 I CA 1.770 63.204 61.300 0.222 0.000 1.457 163 I CB -0.340 37.654 38.000 -0.011 0.000 1.092 163 I HN 0.413 nan 8.210 nan 0.000 0.434 164 S N -1.610 114.200 115.700 0.182 0.000 2.382 164 S HA -0.164 4.307 4.470 0.002 0.000 0.228 164 S C 1.948 176.622 174.600 0.124 0.000 1.027 164 S CA 1.766 60.027 58.200 0.102 0.000 0.991 164 S CB -1.028 62.204 63.200 0.054 0.000 0.823 164 S HN 0.448 nan 8.310 nan 0.000 0.469 165 T N 2.600 117.253 114.554 0.166 0.000 2.770 165 T HA 0.219 4.570 4.350 0.002 0.000 0.258 165 T C 1.767 176.557 174.700 0.149 0.000 1.039 165 T CA 0.942 63.143 62.100 0.168 0.000 1.143 165 T CB -0.273 68.705 68.868 0.183 0.000 0.866 165 T HN 0.233 nan 8.240 nan 0.000 0.428 166 I N 2.659 123.340 120.570 0.184 0.000 2.264 166 I HA -0.135 4.036 4.170 0.002 0.000 0.248 166 I C 2.724 178.904 176.117 0.106 0.000 1.111 166 I CA 1.529 62.928 61.300 0.165 0.000 1.382 166 I CB -1.339 36.793 38.000 0.219 0.000 1.060 166 I HN 0.338 nan 8.210 nan 0.000 0.418 167 S N -0.354 115.410 115.700 0.106 0.000 2.481 167 S HA -0.051 4.420 4.470 0.002 0.000 0.231 167 S C 1.943 176.611 174.600 0.113 0.000 0.996 167 S CA 1.031 59.283 58.200 0.087 0.000 0.942 167 S CB -0.195 63.061 63.200 0.093 0.000 0.768 167 S HN 0.383 nan 8.310 nan 0.000 0.520 168 S N 1.663 117.454 115.700 0.153 0.000 2.371 168 S HA 0.223 4.694 4.470 0.002 0.000 0.219 168 S C 1.666 176.473 174.600 0.345 0.000 1.040 168 S CA 0.566 58.910 58.200 0.240 0.000 0.958 168 S CB -0.512 62.862 63.200 0.291 0.000 0.860 168 S HN 0.449 nan 8.310 nan 0.000 0.487 169 I N 2.090 122.815 120.570 0.258 0.000 2.439 169 I HA 0.003 4.174 4.170 0.002 0.000 0.251 169 I C 2.088 178.390 176.117 0.308 0.000 1.139 169 I CA 1.059 62.520 61.300 0.269 0.000 1.438 169 I CB -0.346 37.649 38.000 -0.008 0.000 1.085 169 I HN 0.214 nan 8.210 nan 0.000 0.427 170 M N -0.009 119.712 119.600 0.201 0.000 2.143 170 M HA -0.200 4.282 4.480 0.002 0.000 0.258 170 M C 1.845 178.226 176.300 0.136 0.000 1.071 170 M CA 1.947 57.304 55.300 0.094 0.000 1.088 170 M CB -0.795 31.806 32.600 0.001 0.000 1.360 170 M HN 0.460 nan 8.290 nan 0.000 0.404 171 G N -1.814 107.080 108.800 0.156 0.000 3.088 171 G HA2 0.222 4.183 3.960 0.002 0.000 0.212 171 G HA3 0.222 4.183 3.960 0.002 0.000 0.212 171 G C 1.022 176.004 174.900 0.137 0.000 1.173 171 G CA 0.004 45.182 45.100 0.131 0.000 0.779 171 G HN 0.327 nan 8.290 nan 0.000 0.540 172 V N -0.460 119.574 119.914 0.201 0.000 2.950 172 V HA 0.145 4.267 4.120 0.002 0.000 0.231 172 V C 0.790 177.006 176.094 0.203 0.000 1.205 172 V CA 0.283 62.700 62.300 0.196 0.000 1.239 172 V CB 0.638 32.645 31.823 0.306 0.000 1.050 172 V HN -0.038 nan 8.190 nan 0.000 0.498 173 V N 3.607 123.675 119.914 0.258 0.000 2.320 173 V HA 0.328 4.450 4.120 0.002 0.000 0.265 173 V C -2.511 173.782 176.094 0.331 0.000 1.048 173 V CA -1.652 60.800 62.300 0.252 0.000 0.865 173 V CB 0.488 32.423 31.823 0.186 0.000 1.043 173 V HN 0.363 nan 8.190 nan 0.000 0.474 174 P HA 0.135 nan 4.420 nan 0.000 0.268 174 P C -0.366 177.078 177.300 0.240 0.000 1.204 174 P CA -0.120 63.105 63.100 0.207 0.000 0.768 174 P CB 0.623 32.421 31.700 0.163 0.000 0.842 175 L N 3.223 124.475 121.223 0.050 0.000 2.288 175 L HA 0.233 4.574 4.340 0.002 0.000 0.283 175 L C 0.490 177.498 176.870 0.229 0.000 1.072 175 L CA -0.727 54.022 54.840 -0.152 0.000 0.862 175 L CB 0.033 41.688 42.059 -0.674 0.000 1.245 175 L HN 0.295 nan 8.230 nan 0.000 0.432 176 E N 2.552 122.969 120.200 0.361 0.000 2.324 176 E HA -0.068 4.283 4.350 0.002 0.000 0.271 176 E C 0.789 177.577 176.600 0.313 0.000 1.028 176 E CA 0.124 56.693 56.400 0.282 0.000 0.890 176 E CB 1.249 31.066 29.700 0.194 0.000 1.004 176 E HN 0.639 nan 8.360 nan 0.000 0.431 177 Q N 3.241 123.046 119.800 0.008 0.000 2.170 177 Q HA -0.203 4.138 4.340 0.002 0.000 0.203 177 Q C 1.310 177.269 176.000 -0.068 0.000 0.976 177 Q CA 1.938 57.548 55.803 -0.322 0.000 0.858 177 Q CB -0.072 28.250 28.738 -0.692 0.000 0.907 177 Q HN 0.716 nan 8.270 nan 0.000 0.433 178 S N -0.952 114.725 115.700 -0.038 0.000 2.486 178 S HA 0.066 4.537 4.470 0.002 0.000 0.220 178 S C 1.467 176.035 174.600 -0.054 0.000 1.011 178 S CA -0.086 58.091 58.200 -0.039 0.000 0.921 178 S CB 0.153 63.328 63.200 -0.041 0.000 0.785 178 S HN 0.244 nan 8.310 nan 0.000 0.517 179 K N 0.977 121.311 120.400 -0.109 0.000 2.366 179 K HA 0.078 4.399 4.320 0.002 0.000 0.198 179 K C 0.080 176.406 176.600 -0.457 0.000 1.044 179 K CA 0.629 56.718 56.287 -0.331 0.000 0.973 179 K CB -0.192 31.987 32.500 -0.535 0.000 0.767 179 K HN 0.628 nan 8.250 nan 0.000 0.475 180 H N 0.448 119.596 119.070 0.130 0.000 2.535 180 H HA 0.169 4.726 4.556 0.002 0.000 0.232 180 H C -1.953 173.514 175.328 0.232 0.000 1.405 180 H CA -1.531 54.621 56.048 0.173 0.000 1.224 180 H CB 0.938 30.816 29.762 0.194 0.000 1.763 180 H HN -0.021 nan 8.280 nan 0.000 0.529 181 P HA -0.076 nan 4.420 nan 0.000 0.221 181 P C 1.501 178.905 177.300 0.174 0.000 1.150 181 P CA 0.749 63.953 63.100 0.173 0.000 0.800 181 P CB 0.484 32.230 31.700 0.075 0.000 0.787 182 R N -0.431 120.148 120.500 0.131 0.000 2.073 182 R HA 0.024 4.366 4.340 0.002 0.000 0.229 182 R C 2.578 178.950 176.300 0.120 0.000 1.120 182 R CA 1.002 57.151 56.100 0.082 0.000 0.967 182 R CB -0.814 29.494 30.300 0.013 0.000 0.862 182 R HN 0.196 nan 8.270 nan 0.000 0.436 183 I N -0.287 120.365 120.570 0.136 0.000 2.179 183 I HA -0.313 3.858 4.170 0.002 0.000 0.242 183 I C 1.864 178.053 176.117 0.120 0.000 1.088 183 I CA 1.452 62.847 61.300 0.158 0.000 1.357 183 I CB -0.288 37.716 38.000 0.007 0.000 1.051 183 I HN 0.100 nan 8.210 nan 0.000 0.409 184 Y N 0.646 121.031 120.300 0.142 0.000 2.097 184 Y HA -0.306 4.246 4.550 0.002 0.000 0.282 184 Y C 2.645 178.576 175.900 0.052 0.000 1.152 184 Y CA 1.675 59.822 58.100 0.079 0.000 1.136 184 Y CB -0.933 37.560 38.460 0.054 0.000 0.975 184 Y HN 0.129 nan 8.280 nan 0.000 0.498 185 A N -0.506 122.432 122.820 0.196 0.000 1.903 185 A HA -0.305 4.016 4.320 0.002 0.000 0.219 185 A C 2.053 179.678 177.584 0.067 0.000 1.191 185 A CA 2.031 54.127 52.037 0.098 0.000 0.638 185 A CB -1.610 17.434 19.000 0.072 0.000 0.823 185 A HN 0.770 nan 8.150 nan 0.000 0.451 186 W N 0.660 121.887 121.300 -0.122 0.000 2.355 186 W HA -0.159 4.502 4.660 0.002 0.000 0.309 186 W C 1.788 178.218 176.519 -0.148 0.000 1.206 186 W CA 1.798 59.036 57.345 -0.178 0.000 1.284 186 W CB -0.386 28.985 29.460 -0.148 0.000 1.145 186 W HN 0.310 nan 8.180 nan 0.000 0.502 187 I N 0.747 121.145 120.570 -0.286 0.000 2.151 187 I HA -0.366 3.805 4.170 0.002 0.000 0.243 187 I C 2.133 177.998 176.117 -0.420 0.000 1.080 187 I CA 2.083 63.075 61.300 -0.514 0.000 1.339 187 I CB -0.858 36.933 38.000 -0.348 0.000 1.039 187 I HN -0.060 nan 8.210 nan 0.000 0.409 188 D N 0.697 120.967 120.400 -0.217 0.000 2.116 188 D HA -0.179 4.462 4.640 0.002 0.000 0.193 188 D C 2.352 178.540 176.300 -0.187 0.000 0.998 188 D CA 1.304 55.209 54.000 -0.158 0.000 0.836 188 D CB -0.079 40.686 40.800 -0.058 0.000 0.951 188 D HN 0.232 nan 8.370 nan 0.000 0.449 189 R N -0.237 120.151 120.500 -0.186 0.000 2.080 189 R HA -0.102 4.239 4.340 0.002 0.000 0.236 189 R C 2.541 178.755 176.300 -0.142 0.000 1.137 189 R CA 0.917 56.941 56.100 -0.127 0.000 0.943 189 R CB -0.571 29.641 30.300 -0.148 0.000 0.846 189 R HN 0.258 nan 8.270 nan 0.000 0.431 190 L N 0.878 121.915 121.223 -0.309 0.000 2.141 190 L HA -0.121 4.220 4.340 0.002 0.000 0.209 190 L C 2.278 178.795 176.870 -0.589 0.000 1.094 190 L CA 1.252 55.869 54.840 -0.371 0.000 0.763 190 L CB -0.267 41.476 42.059 -0.526 0.000 0.908 190 L HN 0.097 nan 8.230 nan 0.000 0.437 191 K N -0.140 119.838 120.400 -0.703 0.000 2.280 191 K HA -0.183 4.138 4.320 0.002 0.000 0.202 191 K C 2.034 178.499 176.600 -0.225 0.000 1.047 191 K CA 0.969 56.926 56.287 -0.550 0.000 0.942 191 K CB -0.043 32.231 32.500 -0.376 0.000 0.739 191 K HN 0.477 nan 8.250 nan 0.000 0.457 192 Q N 0.514 120.206 119.800 -0.180 0.000 2.230 192 Q HA -0.013 4.328 4.340 0.002 0.000 0.202 192 Q C 0.384 176.324 176.000 -0.100 0.000 0.963 192 Q CA 0.342 56.088 55.803 -0.095 0.000 0.866 192 Q CB -0.171 28.536 28.738 -0.053 0.000 0.931 192 Q HN 0.302 nan 8.270 nan 0.000 0.452 193 L N 3.278 124.403 121.223 -0.163 0.000 2.543 193 L HA -0.071 4.270 4.340 0.002 0.000 0.285 193 L C -1.095 175.620 176.870 -0.258 0.000 1.236 193 L CA -0.917 53.751 54.840 -0.286 0.000 0.871 193 L CB -0.226 41.480 42.059 -0.587 0.000 1.121 193 L HN 0.038 nan 8.230 nan 0.000 0.501 194 P HA -0.199 nan 4.420 nan 0.000 0.217 194 P C 0.868 178.161 177.300 -0.012 0.000 1.150 194 P CA 1.655 64.734 63.100 -0.036 0.000 0.832 194 P CB -0.049 31.699 31.700 0.080 0.000 0.787 195 Y N -3.926 116.397 120.300 0.039 0.000 2.466 195 Y HA 0.235 4.787 4.550 0.002 0.000 0.272 195 Y C 2.346 178.247 175.900 0.001 0.000 1.169 195 Y CA -1.175 56.926 58.100 0.002 0.000 1.285 195 Y CB -1.514 36.925 38.460 -0.034 0.000 1.078 195 Y HN -0.186 nan 8.280 nan 0.000 0.523 196 Y N 1.858 121.978 120.300 -0.301 0.000 2.049 196 Y HA -0.208 4.343 4.550 0.002 0.000 0.277 196 Y C 2.359 178.222 175.900 -0.061 0.000 1.143 196 Y CA 2.241 60.224 58.100 -0.196 0.000 1.115 196 Y CB -0.286 38.039 38.460 -0.225 0.000 0.975 196 Y HN 0.076 nan 8.280 nan 0.000 0.487 197 E N 0.667 120.795 120.200 -0.119 0.000 2.070 197 E HA -0.281 4.071 4.350 0.002 0.000 0.197 197 E C 2.229 178.742 176.600 -0.145 0.000 1.004 197 E CA 1.698 58.005 56.400 -0.155 0.000 0.805 197 E CB -0.476 29.226 29.700 0.003 0.000 0.744 197 E HN 0.704 nan 8.360 nan 0.000 0.451 198 E N -0.417 119.742 120.200 -0.069 0.000 2.077 198 E HA -0.148 4.203 4.350 0.002 0.000 0.193 198 E C 1.594 178.186 176.600 -0.015 0.000 0.989 198 E CA 1.188 57.563 56.400 -0.042 0.000 0.800 198 E CB 0.027 29.719 29.700 -0.014 0.000 0.746 198 E HN 0.175 nan 8.360 nan 0.000 0.452 199 A N -0.315 122.495 122.820 -0.016 0.000 2.169 199 A HA 0.068 4.389 4.320 0.002 0.000 0.210 199 A C 1.512 179.084 177.584 -0.019 0.000 1.168 199 A CA 0.942 52.998 52.037 0.033 0.000 0.813 199 A CB 0.076 19.085 19.000 0.016 0.000 0.861 199 A HN 0.322 nan 8.150 nan 0.000 0.481 200 N N -2.666 115.897 118.700 -0.229 0.000 2.406 200 N HA 0.084 4.825 4.740 0.002 0.000 0.271 200 N C 1.698 176.945 175.510 -0.438 0.000 0.917 200 N CA 1.019 53.848 53.050 -0.368 0.000 0.905 200 N CB -0.611 37.631 38.487 -0.409 0.000 1.767 200 N HN 0.082 nan 8.380 nan 0.000 0.863 201 G N -0.032 108.301 108.800 -0.778 0.000 2.631 201 G HA2 -0.281 3.680 3.960 0.002 0.000 0.219 201 G HA3 -0.281 3.680 3.960 0.002 0.000 0.219 201 G C 1.354 176.171 174.900 -0.139 0.000 1.214 201 G CA 1.503 46.327 45.100 -0.460 0.000 0.785 201 G HN 0.453 nan 8.290 nan 0.000 0.596 202 G N 0.475 109.225 108.800 -0.083 0.000 2.408 202 G HA2 0.116 4.078 3.960 0.002 0.000 0.217 202 G HA3 0.116 4.078 3.960 0.002 0.000 0.217 202 G C 1.777 176.677 174.900 -0.000 0.000 1.150 202 G CA 1.356 46.451 45.100 -0.008 0.000 0.776 202 G HN 0.721 nan 8.290 nan 0.000 0.542 203 G N 0.757 109.538 108.800 -0.032 0.000 2.432 203 G HA2 0.077 4.038 3.960 0.002 0.000 0.219 203 G HA3 0.077 4.038 3.960 0.002 0.000 0.219 203 G C 1.703 176.535 174.900 -0.114 0.000 1.135 203 G CA 1.337 46.341 45.100 -0.161 0.000 0.767 203 G HN 0.556 nan 8.290 nan 0.000 0.550 204 G N 0.407 109.153 108.800 -0.091 0.000 2.433 204 G HA2 -0.169 3.792 3.960 0.002 0.000 0.216 204 G HA3 -0.169 3.792 3.960 0.002 0.000 0.216 204 G C 1.824 176.751 174.900 0.046 0.000 1.186 204 G CA 1.729 46.828 45.100 -0.001 0.000 0.779 204 G HN 0.339 nan 8.290 nan 0.000 0.543 205 T N 0.915 115.489 114.554 0.034 0.000 2.624 205 T HA -0.164 4.187 4.350 0.002 0.000 0.268 205 T C 2.052 176.781 174.700 0.047 0.000 1.041 205 T CA 1.839 63.968 62.100 0.048 0.000 1.159 205 T CB -0.397 68.494 68.868 0.039 0.000 0.863 205 T HN 0.184 nan 8.240 nan 0.000 0.434 206 D N 0.322 120.742 120.400 0.034 0.000 2.144 206 D HA -0.031 4.610 4.640 0.002 0.000 0.199 206 D C 1.912 178.248 176.300 0.060 0.000 0.984 206 D CA 0.377 54.398 54.000 0.035 0.000 0.834 206 D CB -0.369 40.438 40.800 0.011 0.000 0.955 206 D HN 0.151 nan 8.370 nan 0.000 0.465 207 L N 0.214 121.471 121.223 0.058 0.000 2.056 207 L HA 0.049 4.390 4.340 0.002 0.000 0.207 207 L C 2.147 179.029 176.870 0.020 0.000 1.078 207 L CA 2.059 56.953 54.840 0.091 0.000 0.749 207 L CB -0.995 41.141 42.059 0.128 0.000 0.901 207 L HN 0.076 nan 8.230 nan 0.000 0.433 208 G N -0.774 108.054 108.800 0.047 0.000 2.459 208 G HA2 -0.286 3.675 3.960 0.002 0.000 0.217 208 G HA3 -0.286 3.675 3.960 0.002 0.000 0.217 208 G C 1.705 176.576 174.900 -0.048 0.000 1.183 208 G CA 0.832 45.934 45.100 0.004 0.000 0.776 208 G HN 0.372 nan 8.290 nan 0.000 0.552 209 K N -0.656 119.753 120.400 0.014 0.000 2.074 209 K HA -0.153 4.168 4.320 0.002 0.000 0.209 209 K C 2.196 178.809 176.600 0.021 0.000 1.048 209 K CA 1.465 57.765 56.287 0.020 0.000 0.926 209 K CB -0.349 32.180 32.500 0.050 0.000 0.713 209 K HN 0.333 nan 8.250 nan 0.000 0.444 210 F N 1.187 121.064 119.950 -0.122 0.000 2.186 210 F HA -0.165 4.363 4.527 0.002 0.000 0.299 210 F C 1.889 177.569 175.800 -0.199 0.000 1.090 210 F CA 0.874 58.790 58.000 -0.140 0.000 1.307 210 F CB -0.229 38.694 39.000 -0.129 0.000 1.019 210 F HN -0.264 nan 8.300 nan 0.000 0.489 211 V N 0.599 120.252 119.914 -0.434 0.000 2.307 211 V HA -0.283 3.838 4.120 0.002 0.000 0.245 211 V C 2.483 178.335 176.094 -0.403 0.000 1.045 211 V CA 1.904 63.849 62.300 -0.593 0.000 1.024 211 V CB -0.653 30.644 31.823 -0.877 0.000 0.651 211 V HN 0.333 nan 8.190 nan 0.000 0.449 212 L N 0.161 121.227 121.223 -0.263 0.000 2.042 212 L HA -0.174 4.167 4.340 0.002 0.000 0.210 212 L C 2.731 179.506 176.870 -0.159 0.000 1.076 212 L CA 1.663 56.409 54.840 -0.158 0.000 0.749 212 L CB -0.908 41.101 42.059 -0.083 0.000 0.893 212 L HN 0.355 nan 8.230 nan 0.000 0.432 213 A N 0.435 123.149 122.820 -0.176 0.000 1.877 213 A HA -0.257 4.064 4.320 0.002 0.000 0.216 213 A C 2.336 179.789 177.584 -0.219 0.000 1.186 213 A CA 2.065 54.013 52.037 -0.148 0.000 0.620 213 A CB -0.450 18.507 19.000 -0.073 0.000 0.822 213 A HN 0.275 nan 8.150 nan 0.000 0.443 214 K N 0.315 120.467 120.400 -0.412 0.000 2.283 214 K HA -0.107 4.214 4.320 0.002 0.000 0.202 214 K C 1.903 178.343 176.600 -0.267 0.000 1.048 214 K CA 1.738 57.771 56.287 -0.423 0.000 0.948 214 K CB -0.136 31.906 32.500 -0.763 0.000 0.742 214 K HN 0.537 nan 8.250 nan 0.000 0.458 215 K N 0.391 120.653 120.400 -0.231 0.000 2.098 215 K HA -0.073 4.248 4.320 0.002 0.000 0.203 215 K C 1.575 178.119 176.600 -0.093 0.000 1.051 215 K CA 1.209 57.409 56.287 -0.145 0.000 0.957 215 K CB 0.010 32.431 32.500 -0.131 0.000 0.738 215 K HN 0.151 nan 8.250 nan 0.000 0.447 216 E N 0.784 120.931 120.200 -0.088 0.000 2.077 216 E HA -0.217 4.134 4.350 0.002 0.000 0.193 216 E C 1.920 178.486 176.600 -0.056 0.000 0.989 216 E CA 1.182 57.547 56.400 -0.058 0.000 0.800 216 E CB 0.041 29.712 29.700 -0.049 0.000 0.746 216 E HN 0.418 nan 8.360 nan 0.000 0.452 217 E N 0.563 120.718 120.200 -0.075 0.000 2.204 217 E HA -0.176 4.175 4.350 0.002 0.000 0.195 217 E C 1.430 177.997 176.600 -0.056 0.000 0.990 217 E CA 0.721 57.082 56.400 -0.064 0.000 0.821 217 E CB 0.168 29.821 29.700 -0.079 0.000 0.750 217 E HN 0.133 nan 8.360 nan 0.000 0.477 218 N N 0.099 118.759 118.700 -0.067 0.000 2.415 218 N HA 0.044 4.785 4.740 0.002 0.000 0.176 218 N C 0.253 175.746 175.510 -0.028 0.000 1.042 218 N CA 0.623 53.645 53.050 -0.046 0.000 0.902 218 N CB 0.241 38.696 38.487 -0.053 0.000 0.986 218 N HN 0.114 nan 8.380 nan 0.000 0.447 219 A N 0.000 122.802 122.820 -0.029 0.000 2.254 219 A HA 0.000 4.321 4.320 0.002 0.000 0.244 219 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 219 A CB 0.000 18.989 19.000 -0.017 0.000 0.831 219 A HN 0.000 nan 8.150 nan 0.000 0.486