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 1a8r_1_E DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC ESHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY CVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.108 63.100 0.013 0.000 0.800 1 P CB 0.000 31.706 31.700 0.010 0.000 0.726 2 S N -0.585 115.124 115.700 0.016 0.000 2.761 2 S HA 0.511 4.981 4.470 0.000 0.000 0.290 2 S C -1.545 173.067 174.600 0.019 0.000 1.222 2 S CA -0.754 57.457 58.200 0.017 0.000 0.954 2 S CB -0.062 63.143 63.200 0.009 0.000 1.281 2 S HN 0.082 nan 8.310 nan 0.000 0.527 3 L N 2.973 124.205 121.223 0.014 0.000 2.426 3 L HA 0.342 4.682 4.340 0.000 0.000 0.271 3 L C 0.984 177.845 176.870 -0.015 0.000 1.169 3 L CA -0.366 54.479 54.840 0.007 0.000 0.836 3 L CB 0.777 42.828 42.059 -0.014 0.000 1.112 3 L HN 0.806 nan 8.230 nan 0.000 0.465 4 S N 2.096 117.787 115.700 -0.015 0.000 2.596 4 S HA 0.094 4.564 4.470 0.000 0.000 0.260 4 S C 0.897 175.461 174.600 -0.058 0.000 1.336 4 S CA -0.502 57.686 58.200 -0.019 0.000 0.993 4 S CB 0.949 64.157 63.200 0.014 0.000 0.923 4 S HN 0.625 nan 8.310 nan 0.000 0.567 5 K N 0.809 121.184 120.400 -0.041 0.000 2.063 5 K HA -0.151 4.169 4.320 0.000 0.000 0.208 5 K C 2.100 178.647 176.600 -0.088 0.000 1.048 5 K CA 1.958 58.214 56.287 -0.053 0.000 0.928 5 K CB -0.303 32.180 32.500 -0.028 0.000 0.713 5 K HN 0.651 nan 8.250 nan 0.000 0.442 6 E N 0.790 120.940 120.200 -0.083 0.000 2.047 6 E HA -0.138 4.212 4.350 0.000 0.000 0.191 6 E C 1.959 178.312 176.600 -0.412 0.000 0.987 6 E CA 1.249 57.574 56.400 -0.125 0.000 0.799 6 E CB -0.262 29.463 29.700 0.041 0.000 0.752 6 E HN 0.326 nan 8.360 nan 0.000 0.449 7 A N 1.246 123.726 122.820 -0.566 0.000 1.883 7 A HA -0.192 4.128 4.320 0.000 0.000 0.217 7 A C 2.378 179.661 177.584 -0.502 0.000 1.186 7 A CA 2.164 53.707 52.037 -0.822 0.000 0.624 7 A CB -1.036 17.750 19.000 -0.357 0.000 0.822 7 A HN 0.297 nan 8.150 nan 0.000 0.444 8 A N -0.251 122.392 122.820 -0.294 0.000 1.845 8 A HA -0.074 4.246 4.320 0.000 0.000 0.215 8 A C 2.204 179.673 177.584 -0.191 0.000 1.195 8 A CA 1.569 53.482 52.037 -0.208 0.000 0.616 8 A CB -0.779 18.143 19.000 -0.130 0.000 0.832 8 A HN 0.477 nan 8.150 nan 0.000 0.443 9 L N -0.463 120.666 121.223 -0.157 0.000 2.013 9 L HA -0.214 4.126 4.340 0.000 0.000 0.212 9 L C 2.589 179.404 176.870 -0.092 0.000 1.073 9 L CA 1.433 56.208 54.840 -0.109 0.000 0.753 9 L CB -0.696 41.319 42.059 -0.072 0.000 0.890 9 L HN 0.273 nan 8.230 nan 0.000 0.432 10 V N -0.737 119.114 119.914 -0.105 0.000 2.295 10 V HA -0.332 3.788 4.120 0.000 0.000 0.246 10 V C 2.517 178.654 176.094 0.072 0.000 1.049 10 V CA 2.163 64.480 62.300 0.028 0.000 1.024 10 V CB -0.771 31.110 31.823 0.096 0.000 0.648 10 V HN 0.515 nan 8.190 nan 0.000 0.447 11 H N 0.748 119.658 119.070 -0.267 0.000 2.352 11 H HA -0.162 4.394 4.556 0.000 0.000 0.299 11 H C 2.232 177.459 175.328 -0.169 0.000 1.097 11 H CA 2.301 58.129 56.048 -0.367 0.000 1.311 11 H CB -0.161 29.079 29.762 -0.870 0.000 1.377 11 H HN 0.564 nan 8.280 nan 0.000 0.504 12 E N -0.041 120.003 120.200 -0.259 0.000 2.038 12 E HA -0.165 4.185 4.350 0.000 0.000 0.195 12 E C 2.472 178.985 176.600 -0.146 0.000 1.000 12 E CA 1.044 57.284 56.400 -0.267 0.000 0.803 12 E CB -0.258 29.332 29.700 -0.184 0.000 0.750 12 E HN 0.568 nan 8.360 nan 0.000 0.448 13 A N 1.339 124.116 122.820 -0.073 0.000 1.892 13 A HA -0.215 4.105 4.320 0.000 0.000 0.218 13 A C 2.243 179.819 177.584 -0.013 0.000 1.188 13 A CA 1.387 53.405 52.037 -0.032 0.000 0.631 13 A CB -0.822 18.176 19.000 -0.004 0.000 0.822 13 A HN 0.148 nan 8.150 nan 0.000 0.447 14 L N -0.642 120.599 121.223 0.029 0.000 2.046 14 L HA -0.166 4.174 4.340 0.000 0.000 0.208 14 L C 2.551 179.440 176.870 0.031 0.000 1.077 14 L CA 1.179 56.054 54.840 0.059 0.000 0.747 14 L CB -0.661 41.502 42.059 0.173 0.000 0.896 14 L HN 0.264 nan 8.230 nan 0.000 0.432 15 V N 0.191 120.094 119.914 -0.018 0.000 2.343 15 V HA -0.302 3.818 4.120 0.000 0.000 0.247 15 V C 2.809 178.874 176.094 -0.049 0.000 1.051 15 V CA 1.795 64.062 62.300 -0.054 0.000 1.036 15 V CB -0.974 30.739 31.823 -0.183 0.000 0.654 15 V HN 0.484 nan 8.190 nan 0.000 0.451 16 A N 0.272 123.055 122.820 -0.061 0.000 1.892 16 A HA -0.257 4.063 4.320 0.000 0.000 0.218 16 A C 2.219 179.787 177.584 -0.027 0.000 1.188 16 A CA 2.126 54.135 52.037 -0.046 0.000 0.631 16 A CB -0.491 18.481 19.000 -0.047 0.000 0.822 16 A HN 0.464 nan 8.150 nan 0.000 0.447 17 R N -1.011 119.478 120.500 -0.019 0.000 2.323 17 R HA 0.228 4.568 4.340 0.000 0.000 0.198 17 R C 1.275 177.571 176.300 -0.006 0.000 0.988 17 R CA 0.601 56.694 56.100 -0.012 0.000 1.041 17 R CB -0.784 29.509 30.300 -0.012 0.000 0.926 17 R HN 0.841 nan 8.270 nan 0.000 0.476 18 G N 0.416 109.215 108.800 -0.003 0.000 2.249 18 G HA2 -0.267 3.693 3.960 0.000 0.000 0.273 18 G HA3 -0.267 3.693 3.960 0.000 0.000 0.273 18 G C 0.414 175.322 174.900 0.014 0.000 1.036 18 G CA 0.348 45.451 45.100 0.005 0.000 0.824 18 G HN 0.398 nan 8.290 nan 0.000 0.504 19 L N -0.705 120.530 121.223 0.020 0.000 2.640 19 L HA 0.238 4.578 4.340 0.000 0.000 0.230 19 L C 1.163 178.065 176.870 0.053 0.000 1.123 19 L CA -0.303 54.549 54.840 0.021 0.000 0.900 19 L CB 0.050 42.106 42.059 -0.005 0.000 1.146 19 L HN 0.177 nan 8.230 nan 0.000 0.484 20 E N 1.020 121.275 120.200 0.092 0.000 2.398 20 E HA 0.060 4.410 4.350 0.000 0.000 0.263 20 E C -0.026 176.634 176.600 0.100 0.000 1.046 20 E CA 0.193 56.681 56.400 0.148 0.000 0.908 20 E CB 0.869 30.698 29.700 0.214 0.000 0.963 20 E HN -0.023 nan 8.360 nan 0.000 0.431 21 T N 4.169 118.787 114.554 0.106 0.000 2.916 21 T HA 0.118 4.468 4.350 0.000 0.000 0.303 21 T C -2.167 172.553 174.700 0.033 0.000 1.025 21 T CA -0.958 61.170 62.100 0.047 0.000 1.142 21 T CB 0.234 69.113 68.868 0.018 0.000 0.947 21 T HN 0.120 nan 8.240 nan 0.000 0.544 22 P HA 0.147 nan 4.420 nan 0.000 0.248 22 P C -0.974 176.320 177.300 -0.009 0.000 1.254 22 P CA 0.025 63.127 63.100 0.003 0.000 1.252 22 P CB -0.121 31.574 31.700 -0.008 0.000 1.465 23 L N 3.398 124.629 121.223 0.013 0.000 2.386 23 L HA 0.483 4.823 4.340 0.000 0.000 0.271 23 L C -0.174 176.709 176.870 0.022 0.000 0.993 23 L CA -0.812 54.032 54.840 0.007 0.000 0.819 23 L CB 1.785 43.853 42.059 0.016 0.000 1.294 23 L HN 0.070 nan 8.230 nan 0.000 0.414 24 R N 4.048 124.554 120.500 0.010 0.000 2.404 24 R HA 0.539 4.879 4.340 0.000 0.000 0.291 24 R C -2.188 174.122 176.300 0.016 0.000 1.025 24 R CA -1.600 54.506 56.100 0.010 0.000 0.991 24 R CB 0.364 30.663 30.300 -0.003 0.000 1.053 24 R HN 0.499 nan 8.270 nan 0.000 0.479 25 P HA 0.044 nan 4.420 nan 0.000 0.268 25 P C -2.384 174.916 177.300 0.000 0.000 1.208 25 P CA -0.919 62.194 63.100 0.020 0.000 0.777 25 P CB 0.065 31.773 31.700 0.014 0.000 0.875 26 P HA -0.067 nan 4.420 nan 0.000 0.250 26 P C 0.765 178.039 177.300 -0.044 0.000 1.198 26 P CA 0.437 63.538 63.100 0.002 0.000 1.118 26 P CB -0.124 31.589 31.700 0.021 0.000 1.208 27 V N 2.005 121.866 119.914 -0.088 0.000 2.407 27 V HA -0.168 3.952 4.120 0.000 0.000 0.248 27 V C 0.690 176.508 176.094 -0.461 0.000 1.055 27 V CA 1.533 63.677 62.300 -0.260 0.000 1.049 27 V CB -1.003 30.668 31.823 -0.254 0.000 0.662 27 V HN 0.595 nan 8.190 nan 0.000 0.455 28 H N -1.850 117.234 119.070 0.023 0.000 2.954 28 H HA 0.338 4.894 4.556 0.000 0.000 0.361 28 H C -0.603 174.740 175.328 0.024 0.000 1.122 28 H CA -0.606 55.455 56.048 0.022 0.000 1.217 28 H CB 1.236 31.011 29.762 0.022 0.000 1.776 28 H HN 0.167 nan 8.280 nan 0.000 0.533 29 E N 3.246 123.537 120.200 0.151 0.000 2.346 29 E HA 0.059 4.409 4.350 0.000 0.000 0.317 29 E C -0.454 176.195 176.600 0.082 0.000 1.404 29 E CA -0.175 56.280 56.400 0.092 0.000 1.534 29 E CB 0.345 30.085 29.700 0.067 0.000 1.309 29 E HN 0.307 nan 8.360 nan 0.000 0.499 30 M N 1.895 121.549 119.600 0.090 0.000 2.188 30 M HA 0.088 4.568 4.480 0.000 0.000 0.357 30 M C 0.004 176.334 176.300 0.051 0.000 1.204 30 M CA -0.472 54.865 55.300 0.061 0.000 1.095 30 M CB 0.863 33.500 32.600 0.062 0.000 1.604 30 M HN 0.078 nan 8.290 nan 0.000 0.464 31 D N 3.085 123.507 120.400 0.038 0.000 2.455 31 D HA -0.048 4.592 4.640 0.000 0.000 0.241 31 D C 0.411 176.732 176.300 0.036 0.000 1.138 31 D CA 0.307 54.328 54.000 0.034 0.000 0.877 31 D CB 0.764 41.580 40.800 0.026 0.000 1.187 31 D HN 0.741 nan 8.370 nan 0.000 0.451 32 N N 2.825 121.547 118.700 0.036 0.000 2.132 32 N HA -0.225 4.515 4.740 0.000 0.000 0.191 32 N C 1.295 176.821 175.510 0.027 0.000 1.015 32 N CA 1.449 54.520 53.050 0.035 0.000 0.864 32 N CB -0.022 38.484 38.487 0.031 0.000 1.006 32 N HN 0.585 nan 8.380 nan 0.000 0.430 33 E N -0.554 119.659 120.200 0.022 0.000 2.118 33 E HA -0.157 4.193 4.350 0.000 0.000 0.195 33 E C 1.578 178.189 176.600 0.019 0.000 0.992 33 E CA 1.565 57.975 56.400 0.018 0.000 0.804 33 E CB -0.177 29.537 29.700 0.023 0.000 0.741 33 E HN 0.416 nan 8.360 nan 0.000 0.458 34 T N 0.571 115.139 114.554 0.023 0.000 2.812 34 T HA -0.071 4.279 4.350 0.000 0.000 0.264 34 T C 1.774 176.493 174.700 0.032 0.000 1.042 34 T CA 0.728 62.842 62.100 0.023 0.000 1.140 34 T CB -0.082 68.798 68.868 0.020 0.000 0.870 34 T HN 0.109 nan 8.240 nan 0.000 0.445 35 R N 1.161 121.687 120.500 0.044 0.000 2.083 35 R HA -0.045 4.295 4.340 0.000 0.000 0.237 35 R C 2.578 178.916 176.300 0.062 0.000 1.137 35 R CA 1.285 57.424 56.100 0.066 0.000 0.951 35 R CB -0.180 30.165 30.300 0.075 0.000 0.851 35 R HN 0.376 nan 8.270 nan 0.000 0.434 36 K N 0.356 120.774 120.400 0.030 0.000 2.063 36 K HA -0.134 4.186 4.320 0.000 0.000 0.208 36 K C 2.339 178.931 176.600 -0.012 0.000 1.048 36 K CA 1.922 58.203 56.287 -0.010 0.000 0.928 36 K CB -0.155 32.300 32.500 -0.076 0.000 0.713 36 K HN 0.225 nan 8.250 nan 0.000 0.442 37 S N 1.533 117.234 115.700 0.002 0.000 2.368 37 S HA -0.129 4.341 4.470 0.000 0.000 0.225 37 S C 2.101 176.698 174.600 -0.006 0.000 1.030 37 S CA 0.948 59.151 58.200 0.006 0.000 0.999 37 S CB -0.668 62.539 63.200 0.011 0.000 0.844 37 S HN 0.172 nan 8.310 nan 0.000 0.459 38 L N 0.861 122.089 121.223 0.007 0.000 2.017 38 L HA -0.023 4.317 4.340 0.000 0.000 0.208 38 L C 2.711 179.602 176.870 0.036 0.000 1.073 38 L CA 1.382 56.215 54.840 -0.013 0.000 0.745 38 L CB -0.647 41.446 42.059 0.057 0.000 0.894 38 L HN 0.294 nan 8.230 nan 0.000 0.432 39 I N -0.035 120.621 120.570 0.143 0.000 2.179 39 I HA -0.303 3.867 4.170 0.000 0.000 0.242 39 I C 2.857 179.057 176.117 0.139 0.000 1.088 39 I CA 1.198 62.634 61.300 0.227 0.000 1.357 39 I CB -0.521 37.608 38.000 0.215 0.000 1.051 39 I HN 0.221 nan 8.210 nan 0.000 0.409 40 A N 1.092 123.941 122.820 0.048 0.000 1.892 40 A HA -0.188 4.132 4.320 0.000 0.000 0.218 40 A C 2.441 180.036 177.584 0.018 0.000 1.188 40 A CA 2.137 54.186 52.037 0.020 0.000 0.631 40 A CB -1.524 17.481 19.000 0.008 0.000 0.822 40 A HN 0.480 nan 8.150 nan 0.000 0.447 41 G N -1.278 107.502 108.800 -0.034 0.000 2.446 41 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 41 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 41 G C 1.500 176.358 174.900 -0.070 0.000 1.168 41 G CA 1.155 46.201 45.100 -0.090 0.000 0.771 41 G HN 0.665 nan 8.290 nan 0.000 0.551 42 H N -0.121 118.974 119.070 0.041 0.000 2.352 42 H HA -0.026 4.530 4.556 0.000 0.000 0.299 42 H C 2.770 178.125 175.328 0.046 0.000 1.097 42 H CA 1.435 57.510 56.048 0.045 0.000 1.311 42 H CB -0.193 29.605 29.762 0.060 0.000 1.377 42 H HN 0.206 nan 8.280 nan 0.000 0.504 43 M N 0.157 119.856 119.600 0.165 0.000 2.175 43 M HA -0.100 4.380 4.480 0.000 0.000 0.264 43 M C 2.254 178.593 176.300 0.065 0.000 1.063 43 M CA 1.027 56.389 55.300 0.103 0.000 1.119 43 M CB -1.167 31.470 32.600 0.062 0.000 1.377 43 M HN 0.150 nan 8.290 nan 0.000 0.415 44 T N 0.523 115.106 114.554 0.048 0.000 2.708 44 T HA -0.128 4.222 4.350 0.000 0.000 0.266 44 T C 1.776 176.496 174.700 0.034 0.000 1.037 44 T CA 1.193 63.311 62.100 0.030 0.000 1.146 44 T CB -0.089 68.788 68.868 0.014 0.000 0.865 44 T HN 0.326 nan 8.240 nan 0.000 0.435 45 E N 0.974 121.201 120.200 0.045 0.000 2.038 45 E HA -0.070 4.280 4.350 0.000 0.000 0.195 45 E C 2.326 178.957 176.600 0.052 0.000 1.000 45 E CA 0.912 57.342 56.400 0.049 0.000 0.803 45 E CB -0.506 29.238 29.700 0.073 0.000 0.750 45 E HN 0.499 nan 8.360 nan 0.000 0.448 46 I N 0.783 121.393 120.570 0.066 0.000 2.151 46 I HA -0.323 3.847 4.170 0.000 0.000 0.243 46 I C 2.654 178.796 176.117 0.042 0.000 1.080 46 I CA 1.294 62.628 61.300 0.057 0.000 1.339 46 I CB -0.300 37.742 38.000 0.069 0.000 1.039 46 I HN 0.108 nan 8.210 nan 0.000 0.409 47 M N -0.422 119.201 119.600 0.039 0.000 2.213 47 M HA -0.237 4.243 4.480 0.000 0.000 0.263 47 M C 2.284 178.598 176.300 0.024 0.000 1.062 47 M CA 1.727 57.044 55.300 0.029 0.000 1.105 47 M CB -0.357 32.257 32.600 0.024 0.000 1.385 47 M HN 0.261 nan 8.290 nan 0.000 0.417 48 Q N 0.275 120.089 119.800 0.024 0.000 2.079 48 Q HA -0.087 4.253 4.340 0.000 0.000 0.200 48 Q C 2.052 178.064 176.000 0.020 0.000 0.974 48 Q CA 1.115 56.930 55.803 0.019 0.000 0.840 48 Q CB -0.163 28.586 28.738 0.018 0.000 0.898 48 Q HN 0.515 nan 8.270 nan 0.000 0.430 49 L N 0.348 121.585 121.223 0.024 0.000 2.191 49 L HA -0.168 4.172 4.340 0.000 0.000 0.212 49 L C 1.835 178.717 176.870 0.020 0.000 1.103 49 L CA 0.797 55.650 54.840 0.022 0.000 0.769 49 L CB -0.116 41.959 42.059 0.026 0.000 0.908 49 L HN 0.244 nan 8.230 nan 0.000 0.438 50 L N -0.725 120.511 121.223 0.022 0.000 2.592 50 L HA 0.085 4.425 4.340 0.000 0.000 0.227 50 L C 0.372 177.252 176.870 0.017 0.000 1.127 50 L CA -0.113 54.739 54.840 0.020 0.000 0.884 50 L CB -0.183 41.890 42.059 0.023 0.000 1.065 50 L HN 0.339 nan 8.230 nan 0.000 0.457 51 N N 0.407 119.116 118.700 0.015 0.000 2.747 51 N HA -0.164 4.576 4.740 0.000 0.000 0.249 51 N C -0.318 175.198 175.510 0.011 0.000 1.107 51 N CA 0.717 53.775 53.050 0.012 0.000 0.707 51 N CB -1.654 36.840 38.487 0.011 0.000 1.054 51 N HN 0.291 nan 8.380 nan 0.000 0.555 52 L N 0.482 121.712 121.223 0.012 0.000 2.371 52 L HA 0.213 4.553 4.340 0.000 0.000 0.272 52 L C 0.929 177.804 176.870 0.008 0.000 1.124 52 L CA -0.439 54.407 54.840 0.010 0.000 0.816 52 L CB 0.646 42.712 42.059 0.011 0.000 1.129 52 L HN -0.062 nan 8.230 nan 0.000 0.448 53 D N 2.903 123.306 120.400 0.005 0.000 2.470 53 D HA 0.127 4.767 4.640 0.000 0.000 0.226 53 D C 1.016 177.317 176.300 0.002 0.000 1.196 53 D CA 0.001 54.003 54.000 0.003 0.000 0.979 53 D CB 0.466 41.267 40.800 0.002 0.000 1.059 53 D HN 0.386 nan 8.370 nan 0.000 0.515 54 L N 2.323 123.548 121.223 0.003 0.000 2.551 54 L HA -0.127 4.213 4.340 0.000 0.000 0.230 54 L C 2.197 179.066 176.870 -0.001 0.000 1.163 54 L CA 0.754 55.595 54.840 0.002 0.000 0.826 54 L CB -0.211 41.851 42.059 0.004 0.000 0.943 54 L HN 0.434 nan 8.230 nan 0.000 0.452 55 A N -0.767 122.052 122.820 -0.002 0.000 2.014 55 A HA -0.152 4.168 4.320 0.000 0.000 0.218 55 A C 0.951 178.532 177.584 -0.006 0.000 1.163 55 A CA 0.357 52.391 52.037 -0.004 0.000 0.652 55 A CB -0.382 18.616 19.000 -0.003 0.000 0.808 55 A HN 0.388 nan 8.150 nan 0.000 0.449 56 D N 0.422 120.819 120.400 -0.005 0.000 2.458 56 D HA 0.086 4.726 4.640 0.000 0.000 0.243 56 D C 0.971 177.266 176.300 -0.009 0.000 1.146 56 D CA 0.524 54.521 54.000 -0.006 0.000 0.877 56 D CB 0.660 41.457 40.800 -0.004 0.000 1.176 56 D HN 0.367 nan 8.370 nan 0.000 0.461 57 D N 1.655 122.049 120.400 -0.010 0.000 2.158 57 D HA -0.245 4.395 4.640 0.000 0.000 0.197 57 D C 1.590 177.882 176.300 -0.014 0.000 0.995 57 D CA 1.297 55.289 54.000 -0.014 0.000 0.846 57 D CB -0.606 40.186 40.800 -0.014 0.000 0.941 57 D HN 0.272 nan 8.370 nan 0.000 0.456 58 S N -1.175 114.518 115.700 -0.012 0.000 2.453 58 S HA 0.073 4.543 4.470 0.000 0.000 0.231 58 S C 1.839 176.432 174.600 -0.011 0.000 1.005 58 S CA 0.241 58.433 58.200 -0.012 0.000 0.949 58 S CB -0.161 63.032 63.200 -0.010 0.000 0.774 58 S HN 0.317 nan 8.310 nan 0.000 0.510 59 L N 0.220 121.438 121.223 -0.009 0.000 2.515 59 L HA 0.272 4.612 4.340 0.000 0.000 0.223 59 L C 2.300 179.167 176.870 -0.005 0.000 1.079 59 L CA 0.207 55.043 54.840 -0.006 0.000 0.857 59 L CB -0.326 41.732 42.059 -0.002 0.000 1.050 59 L HN 0.369 nan 8.230 nan 0.000 0.476 60 M N 0.240 119.835 119.600 -0.008 0.000 2.089 60 M HA -0.265 4.215 4.480 0.000 0.000 0.257 60 M C 1.611 177.907 176.300 -0.007 0.000 1.071 60 M CA 1.928 57.223 55.300 -0.009 0.000 1.096 60 M CB 0.073 32.664 32.600 -0.016 0.000 1.330 60 M HN 0.130 nan 8.290 nan 0.000 0.403 61 E N -0.637 119.556 120.200 -0.012 0.000 2.489 61 E HA 0.006 4.356 4.350 0.000 0.000 0.193 61 E C 1.733 178.349 176.600 0.026 0.000 1.057 61 E CA 0.695 57.092 56.400 -0.004 0.000 0.866 61 E CB -0.227 29.453 29.700 -0.033 0.000 0.916 61 E HN 0.555 nan 8.360 nan 0.000 0.500 62 T N 1.500 116.059 114.554 0.008 0.000 2.635 62 T HA -0.140 4.210 4.350 0.000 0.000 0.267 62 T C -0.825 173.873 174.700 -0.004 0.000 1.040 62 T CA 1.475 63.573 62.100 -0.003 0.000 1.156 62 T CB -1.181 67.680 68.868 -0.012 0.000 0.863 62 T HN 0.160 nan 8.240 nan 0.000 0.430 63 P HA -0.170 nan 4.420 nan 0.000 0.216 63 P C 1.447 178.753 177.300 0.009 0.000 1.153 63 P CA 1.147 64.252 63.100 0.009 0.000 0.858 63 P CB -0.151 31.566 31.700 0.028 0.000 0.789 64 H N -0.004 119.040 119.070 -0.043 0.000 2.357 64 H HA -0.009 4.547 4.556 0.000 0.000 0.301 64 H C 1.978 177.267 175.328 -0.066 0.000 1.082 64 H CA 1.494 57.517 56.048 -0.042 0.000 1.342 64 H CB -0.053 29.690 29.762 -0.032 0.000 1.389 64 H HN -0.010 nan 8.280 nan 0.000 0.511 65 R N -0.122 120.420 120.500 0.070 0.000 2.096 65 R HA -0.078 4.262 4.340 0.000 0.000 0.235 65 R C 2.694 178.899 176.300 -0.158 0.000 1.127 65 R CA 1.486 57.577 56.100 -0.016 0.000 0.968 65 R CB -0.041 30.254 30.300 -0.008 0.000 0.861 65 R HN 0.358 nan 8.270 nan 0.000 0.440 66 I N 0.245 120.692 120.570 -0.204 0.000 2.286 66 I HA -0.204 3.966 4.170 0.000 0.000 0.245 66 I C 2.597 178.421 176.117 -0.488 0.000 1.104 66 I CA 1.010 62.067 61.300 -0.405 0.000 1.397 66 I CB -0.404 37.372 38.000 -0.374 0.000 1.072 66 I HN 0.166 nan 8.210 nan 0.000 0.417 67 A N 0.992 123.646 122.820 -0.276 0.000 1.877 67 A HA -0.273 4.047 4.320 0.000 0.000 0.216 67 A C 2.414 179.900 177.584 -0.164 0.000 1.186 67 A CA 1.998 53.936 52.037 -0.164 0.000 0.620 67 A CB -0.585 18.329 19.000 -0.143 0.000 0.822 67 A HN 0.344 nan 8.150 nan 0.000 0.443 68 K N -0.955 119.294 120.400 -0.250 0.000 2.063 68 K HA -0.156 4.165 4.320 0.000 0.000 0.208 68 K C 2.139 178.657 176.600 -0.136 0.000 1.048 68 K CA 1.735 57.905 56.287 -0.195 0.000 0.928 68 K CB -0.248 32.131 32.500 -0.202 0.000 0.713 68 K HN 0.547 nan 8.250 nan 0.000 0.442 69 M N -0.185 119.301 119.600 -0.190 0.000 2.099 69 M HA -0.195 4.285 4.480 0.000 0.000 0.262 69 M C 1.618 177.823 176.300 -0.158 0.000 1.067 69 M CA 1.540 56.719 55.300 -0.203 0.000 1.124 69 M CB -0.109 32.322 32.600 -0.280 0.000 1.353 69 M HN 0.131 nan 8.290 nan 0.000 0.410 70 Y N -0.164 120.011 120.300 -0.209 0.000 2.133 70 Y HA -0.162 4.388 4.550 0.000 0.000 0.287 70 Y C 2.493 178.373 175.900 -0.033 0.000 1.134 70 Y CA 1.236 59.218 58.100 -0.197 0.000 1.133 70 Y CB -1.380 37.115 38.460 0.059 0.000 0.987 70 Y HN 0.051 nan 8.280 nan 0.000 0.502 71 V N 0.217 120.233 119.914 0.170 0.000 2.255 71 V HA -0.215 3.905 4.120 0.000 0.000 0.243 71 V C 1.820 177.943 176.094 0.048 0.000 1.038 71 V CA 2.232 64.598 62.300 0.110 0.000 1.008 71 V CB -0.513 31.352 31.823 0.070 0.000 0.645 71 V HN 0.269 nan 8.190 nan 0.000 0.449 72 D N -0.999 119.401 120.400 -0.000 0.000 2.289 72 D HA -0.006 4.634 4.640 0.000 0.000 0.207 72 D C 1.793 178.069 176.300 -0.040 0.000 0.966 72 D CA 0.672 54.662 54.000 -0.017 0.000 0.868 72 D CB 0.374 41.157 40.800 -0.028 0.000 0.943 72 D HN 0.608 nan 8.370 nan 0.000 0.514 73 E N 0.450 120.604 120.200 -0.075 0.000 2.513 73 E HA 0.140 4.490 4.350 0.000 0.000 0.225 73 E C 2.218 178.729 176.600 -0.148 0.000 1.019 73 E CA -0.235 56.101 56.400 -0.106 0.000 1.041 73 E CB -0.070 29.558 29.700 -0.119 0.000 2.093 73 E HN 0.076 nan 8.360 nan 0.000 0.551 74 I N -0.539 119.873 120.570 -0.263 0.000 2.502 74 I HA -0.156 4.014 4.170 0.000 0.000 0.258 74 I C 0.875 176.831 176.117 -0.269 0.000 1.172 74 I CA 1.401 62.486 61.300 -0.358 0.000 1.430 74 I CB -0.151 37.519 38.000 -0.550 0.000 1.086 74 I HN -0.009 nan 8.210 nan 0.000 0.440 75 F N 1.615 121.501 119.950 -0.107 0.000 2.668 75 F HA 0.275 4.802 4.527 0.000 0.000 0.301 75 F C 2.317 178.021 175.800 -0.162 0.000 1.106 75 F CA -0.575 57.329 58.000 -0.161 0.000 1.289 75 F CB -0.774 38.129 39.000 -0.163 0.000 1.006 75 F HN 0.140 nan 8.300 nan 0.000 0.535 76 S N -0.617 115.079 115.700 -0.006 0.000 2.419 76 S HA -0.134 4.336 4.470 0.000 0.000 0.235 76 S C 2.325 176.831 174.600 -0.156 0.000 1.019 76 S CA 1.241 59.412 58.200 -0.047 0.000 0.982 76 S CB -0.918 62.258 63.200 -0.040 0.000 0.789 76 S HN 0.384 nan 8.310 nan 0.000 0.490 77 G N 1.270 109.870 108.800 -0.335 0.000 2.559 77 G HA2 0.084 4.044 3.960 0.000 0.000 0.216 77 G HA3 0.084 4.044 3.960 0.000 0.000 0.216 77 G C 1.254 175.641 174.900 -0.855 0.000 1.126 77 G CA 0.403 44.959 45.100 -0.906 0.000 0.778 77 G HN 0.540 nan 8.290 nan 0.000 0.543 78 L N -0.171 120.829 121.223 -0.371 0.000 2.291 78 L HA 0.093 4.433 4.340 0.000 0.000 0.214 78 L C 0.640 177.435 176.870 -0.126 0.000 1.120 78 L CA 0.299 54.999 54.840 -0.233 0.000 0.799 78 L CB 0.030 42.016 42.059 -0.122 0.000 0.925 78 L HN 0.079 nan 8.230 nan 0.000 0.446 79 D N -1.360 118.994 120.400 -0.076 0.000 2.373 79 D HA 0.052 4.692 4.640 0.000 0.000 0.227 79 D C 0.483 176.885 176.300 0.169 0.000 1.091 79 D CA -0.430 53.608 54.000 0.064 0.000 0.840 79 D CB 0.894 41.733 40.800 0.065 0.000 1.060 79 D HN -0.021 nan 8.370 nan 0.000 0.502 80 Y N 2.311 122.722 120.300 0.186 0.000 2.651 80 Y HA -0.043 4.507 4.550 0.000 0.000 0.296 80 Y C 2.212 178.190 175.900 0.130 0.000 1.150 80 Y CA 0.899 59.135 58.100 0.227 0.000 1.348 80 Y CB 0.012 38.495 38.460 0.039 0.000 0.983 80 Y HN 0.599 nan 8.280 nan 0.000 0.555 81 A N -0.328 122.618 122.820 0.210 0.000 2.168 81 A HA -0.093 4.227 4.320 0.000 0.000 0.215 81 A C 1.647 179.301 177.584 0.116 0.000 1.152 81 A CA 1.066 53.183 52.037 0.133 0.000 0.716 81 A CB -0.255 18.803 19.000 0.096 0.000 0.794 81 A HN 0.364 nan 8.150 nan 0.000 0.465 82 N N -1.165 117.630 118.700 0.157 0.000 2.230 82 N HA 0.116 4.856 4.740 0.000 0.000 0.202 82 N C -0.286 175.242 175.510 0.029 0.000 1.119 82 N CA -0.213 52.914 53.050 0.128 0.000 0.851 82 N CB 0.005 38.592 38.487 0.167 0.000 0.990 82 N HN 0.467 nan 8.380 nan 0.000 0.497 83 F N 4.553 124.304 119.950 -0.331 0.000 2.572 83 F HA 0.113 4.640 4.527 0.000 0.000 0.370 83 F C -1.523 174.021 175.800 -0.426 0.000 1.103 83 F CA -1.550 55.925 58.000 -0.876 0.000 1.286 83 F CB 0.440 39.032 39.000 -0.680 0.000 1.105 83 F HN 0.010 nan 8.300 nan 0.000 0.583 84 P HA 0.018 nan 4.420 nan 0.000 0.269 84 P C -1.494 175.685 177.300 -0.202 0.000 1.209 84 P CA -0.252 62.577 63.100 -0.453 0.000 0.776 84 P CB 0.567 31.952 31.700 -0.524 0.000 0.876 85 K N 2.559 122.906 120.400 -0.089 0.000 2.349 85 K HA 0.270 4.590 4.320 0.000 0.000 0.288 85 K C 0.237 176.824 176.600 -0.022 0.000 1.058 85 K CA -0.412 55.868 56.287 -0.012 0.000 0.953 85 K CB 0.254 32.747 32.500 -0.011 0.000 0.997 85 K HN 0.370 nan 8.250 nan 0.000 0.477 86 I N 3.301 123.887 120.570 0.025 0.000 2.365 86 I HA 0.125 4.295 4.170 0.000 0.000 0.291 86 I C 0.717 176.842 176.117 0.014 0.000 1.004 86 I CA -0.277 61.034 61.300 0.018 0.000 1.311 86 I CB 0.941 38.985 38.000 0.073 0.000 1.401 86 I HN 0.643 nan 8.210 nan 0.000 0.491 87 T N 5.489 120.044 114.554 0.002 0.000 2.861 87 T HA 0.831 5.181 4.350 0.000 0.000 0.287 87 T C -0.660 174.046 174.700 0.009 0.000 1.003 87 T CA -0.707 61.398 62.100 0.008 0.000 0.977 87 T CB 1.758 70.629 68.868 0.005 0.000 0.996 87 T HN 0.348 nan 8.240 nan 0.000 0.448 88 L N 2.922 124.155 121.223 0.017 0.000 2.327 88 L HA 0.805 5.145 4.340 0.000 0.000 0.258 88 L C -0.546 176.343 176.870 0.031 0.000 1.024 88 L CA -1.522 53.334 54.840 0.026 0.000 0.825 88 L CB 2.222 44.298 42.059 0.027 0.000 1.386 88 L HN 0.842 nan 8.230 nan 0.000 0.417 89 I N -2.626 117.969 120.570 0.041 0.000 2.828 89 I HA 0.508 4.678 4.170 0.000 0.000 0.302 89 I C -0.516 175.627 176.117 0.043 0.000 1.101 89 I CA -0.794 60.529 61.300 0.038 0.000 1.031 89 I CB 2.083 40.105 38.000 0.037 0.000 1.231 89 I HN 0.589 nan 8.210 nan 0.000 0.427 90 E N 3.003 123.224 120.200 0.035 0.000 2.465 90 E HA -0.085 4.265 4.350 0.000 0.000 0.260 90 E C -0.046 176.577 176.600 0.037 0.000 0.980 90 E CA -0.048 56.372 56.400 0.034 0.000 0.927 90 E CB 0.522 30.237 29.700 0.025 0.000 0.934 90 E HN 0.639 nan 8.360 nan 0.000 0.459 91 N N 4.172 122.897 118.700 0.041 0.000 3.167 91 N HA -0.034 4.706 4.740 0.000 0.000 0.318 91 N C 0.139 175.664 175.510 0.025 0.000 1.268 91 N CA 0.314 53.387 53.050 0.039 0.000 1.197 91 N CB 0.047 38.560 38.487 0.043 0.000 1.464 91 N HN 0.406 nan 8.380 nan 0.000 0.555 92 K N 0.010 120.424 120.400 0.023 0.000 2.280 92 K HA -0.111 4.209 4.320 0.000 0.000 0.202 92 K C 1.254 177.861 176.600 0.013 0.000 1.047 92 K CA 1.185 57.483 56.287 0.017 0.000 0.942 92 K CB 0.024 32.533 32.500 0.016 0.000 0.739 92 K HN 0.349 nan 8.250 nan 0.000 0.457 93 M N 0.863 120.472 119.600 0.015 0.000 2.460 93 M HA -0.048 4.432 4.480 0.000 0.000 0.263 93 M C 0.031 176.334 176.300 0.005 0.000 1.071 93 M CA 1.114 56.420 55.300 0.010 0.000 1.096 93 M CB -0.398 32.208 32.600 0.011 0.000 1.408 93 M HN -0.047 nan 8.290 nan 0.000 0.463 94 K N -0.107 120.297 120.400 0.006 0.000 3.150 94 K HA -0.124 4.196 4.320 0.000 0.000 0.267 94 K C -1.009 175.587 176.600 -0.008 0.000 1.028 94 K CA -0.130 56.157 56.287 0.001 0.000 0.753 94 K CB -2.362 30.138 32.500 0.000 0.000 1.288 94 K HN 0.189 nan 8.250 nan 0.000 0.473 95 V N 2.353 122.259 119.914 -0.012 0.000 2.470 95 V HA 0.029 4.149 4.120 0.000 0.000 0.276 95 V C 0.994 177.062 176.094 -0.044 0.000 1.040 95 V CA 0.508 62.790 62.300 -0.030 0.000 1.008 95 V CB 1.054 32.853 31.823 -0.040 0.000 0.990 95 V HN 0.411 nan 8.190 nan 0.000 0.477 96 D N 2.773 123.146 120.400 -0.045 0.000 2.720 96 D HA 0.205 4.845 4.640 0.000 0.000 0.285 96 D C 0.078 176.339 176.300 -0.064 0.000 1.359 96 D CA -0.311 53.658 54.000 -0.052 0.000 0.818 96 D CB 0.622 41.400 40.800 -0.037 0.000 1.108 96 D HN 0.386 nan 8.370 nan 0.000 0.474 97 E N 0.850 121.007 120.200 -0.071 0.000 2.312 97 E HA 0.329 4.679 4.350 0.000 0.000 0.267 97 E C 0.456 177.007 176.600 -0.081 0.000 0.894 97 E CA -0.796 55.567 56.400 -0.061 0.000 0.773 97 E CB 2.455 32.134 29.700 -0.035 0.000 1.241 97 E HN 0.287 nan 8.360 nan 0.000 0.432 98 M N -0.342 119.238 119.600 -0.033 0.000 2.248 98 M HA 0.331 4.811 4.480 0.000 0.000 0.337 98 M C -0.439 175.840 176.300 -0.036 0.000 1.121 98 M CA -0.279 55.021 55.300 -0.000 0.000 1.155 98 M CB 0.271 33.011 32.600 0.234 0.000 1.514 98 M HN -0.038 nan 8.290 nan 0.000 0.452 99 V N 2.575 122.415 119.914 -0.123 0.000 2.417 99 V HA 0.459 4.579 4.120 0.000 0.000 0.291 99 V C -0.224 175.925 176.094 0.092 0.000 1.024 99 V CA -0.456 61.812 62.300 -0.055 0.000 0.861 99 V CB 1.746 33.483 31.823 -0.145 0.000 0.985 99 V HN 1.027 nan 8.190 nan 0.000 0.436 100 T N 4.232 118.855 114.554 0.115 0.000 2.812 100 T HA 0.545 4.895 4.350 0.000 0.000 0.282 100 T C -0.455 174.310 174.700 0.108 0.000 0.990 100 T CA -0.438 61.747 62.100 0.142 0.000 0.960 100 T CB 1.698 70.642 68.868 0.127 0.000 0.948 100 T HN 0.305 nan 8.240 nan 0.000 0.438 101 V N 5.256 125.237 119.914 0.112 0.000 2.328 101 V HA 0.470 4.590 4.120 0.000 0.000 0.278 101 V C 0.383 176.508 176.094 0.051 0.000 1.021 101 V CA -0.910 61.435 62.300 0.076 0.000 0.838 101 V CB 0.657 32.525 31.823 0.074 0.000 0.999 101 V HN 0.814 nan 8.190 nan 0.000 0.447 102 R N 2.549 123.063 120.500 0.023 0.000 2.668 102 R HA 0.637 4.977 4.340 0.000 0.000 0.279 102 R C -0.668 175.629 176.300 -0.005 0.000 0.976 102 R CA -0.699 55.395 56.100 -0.009 0.000 0.978 102 R CB 1.039 31.309 30.300 -0.050 0.000 1.133 102 R HN 0.527 nan 8.270 nan 0.000 0.484 103 D N 0.635 121.024 120.400 -0.018 0.000 2.800 103 D HA -0.150 4.490 4.640 0.000 0.000 0.232 103 D C -0.408 175.890 176.300 -0.003 0.000 1.137 103 D CA 0.900 54.891 54.000 -0.015 0.000 0.718 103 D CB -1.108 39.685 40.800 -0.012 0.000 1.084 103 D HN 0.553 nan 8.370 nan 0.000 0.432 104 I N 0.977 121.548 120.570 0.003 0.000 2.533 104 I HA -0.044 4.126 4.170 0.000 0.000 0.284 104 I C 1.267 177.385 176.117 0.002 0.000 1.109 104 I CA 0.430 61.734 61.300 0.006 0.000 1.412 104 I CB 0.597 38.606 38.000 0.014 0.000 1.396 104 I HN -0.183 nan 8.210 nan 0.000 0.543 105 T N 8.034 122.588 114.554 -0.000 0.000 2.867 105 T HA 0.225 4.575 4.350 0.000 0.000 0.297 105 T C -0.265 174.433 174.700 -0.003 0.000 0.989 105 T CA 0.145 62.243 62.100 -0.003 0.000 1.159 105 T CB 0.138 69.002 68.868 -0.006 0.000 0.928 105 T HN 0.341 nan 8.240 nan 0.000 0.538 106 L N 4.709 125.929 121.223 -0.004 0.000 2.404 106 L HA 0.579 4.919 4.340 0.000 0.000 0.272 106 L C -0.199 176.663 176.870 -0.012 0.000 0.980 106 L CA -0.521 54.316 54.840 -0.004 0.000 0.836 106 L CB 1.677 43.738 42.059 0.003 0.000 1.238 106 L HN 0.730 nan 8.230 nan 0.000 0.408 107 T N 0.724 115.267 114.554 -0.019 0.000 2.815 107 T HA 0.673 5.023 4.350 0.000 0.000 0.289 107 T C -0.463 174.218 174.700 -0.031 0.000 1.000 107 T CA -0.513 61.571 62.100 -0.028 0.000 0.958 107 T CB 1.671 70.516 68.868 -0.038 0.000 0.944 107 T HN 0.512 nan 8.240 nan 0.000 0.442 108 S N 1.766 117.447 115.700 -0.031 0.000 2.806 108 S HA 0.854 5.324 4.470 0.000 0.000 0.306 108 S C -1.045 173.550 174.600 -0.008 0.000 1.167 108 S CA -0.611 57.577 58.200 -0.020 0.000 0.847 108 S CB 1.832 65.020 63.200 -0.020 0.000 1.216 108 S HN 0.881 nan 8.310 nan 0.000 0.532 109 T N 1.513 116.082 114.554 0.026 0.000 2.928 109 T HA 0.413 4.763 4.350 0.000 0.000 0.296 109 T C -0.236 174.508 174.700 0.074 0.000 1.000 109 T CA -0.540 61.595 62.100 0.058 0.000 0.989 109 T CB 0.231 69.159 68.868 0.099 0.000 1.005 109 T HN 0.932 nan 8.240 nan 0.000 0.442 110 C N 2.900 122.281 119.300 0.136 0.000 2.593 110 C HA 0.403 4.863 4.460 0.000 0.000 0.409 110 C C 1.793 176.928 174.990 0.241 0.000 1.304 110 C CA -0.535 58.602 59.018 0.198 0.000 2.007 110 C CB -0.387 27.532 27.740 0.299 0.000 2.614 110 C HN 1.077 nan 8.230 nan 0.000 0.585 111 E N 2.390 122.711 120.200 0.202 0.000 2.358 111 E HA -0.099 4.251 4.350 0.000 0.000 0.195 111 E C 1.712 178.481 176.600 0.282 0.000 1.010 111 E CA 1.173 57.745 56.400 0.287 0.000 0.856 111 E CB -0.116 29.672 29.700 0.146 0.000 0.795 111 E HN 0.877 nan 8.360 nan 0.000 0.504 112 S N 0.749 116.572 115.700 0.205 0.000 2.368 112 S HA -0.157 4.313 4.470 0.000 0.000 0.224 112 S C 1.238 175.777 174.600 -0.101 0.000 1.029 112 S CA 1.243 59.475 58.200 0.054 0.000 0.988 112 S CB -0.378 62.901 63.200 0.132 0.000 0.838 112 S HN 0.460 nan 8.310 nan 0.000 0.462 113 H N -1.171 118.006 119.070 0.178 0.000 3.233 113 H HA 0.431 4.987 4.556 0.000 0.000 0.263 113 H C -0.704 174.813 175.328 0.314 0.000 1.168 113 H CA -0.564 55.584 56.048 0.166 0.000 1.159 113 H CB 0.275 30.123 29.762 0.143 0.000 1.593 113 H HN 0.180 nan 8.280 nan 0.000 0.580 114 F N 0.579 120.642 119.950 0.189 0.000 3.039 114 F HA -0.199 4.328 4.527 0.000 0.000 0.287 114 F C -0.558 175.367 175.800 0.207 0.000 0.956 114 F CA -0.028 58.090 58.000 0.198 0.000 0.971 114 F CB -1.976 37.128 39.000 0.174 0.000 0.943 114 F HN -0.069 nan 8.300 nan 0.000 0.766 115 V N -0.504 119.607 119.914 0.328 0.000 2.769 115 V HA 0.437 4.557 4.120 0.000 0.000 0.312 115 V C 0.717 176.910 176.094 0.164 0.000 1.061 115 V CA -1.057 61.378 62.300 0.224 0.000 0.931 115 V CB 2.228 34.182 31.823 0.219 0.000 1.010 115 V HN 0.220 nan 8.190 nan 0.000 0.433 116 T N 5.098 119.716 114.554 0.107 0.000 2.903 116 T HA 0.119 4.469 4.350 0.000 0.000 0.299 116 T C -0.181 174.608 174.700 0.148 0.000 1.041 116 T CA 0.965 63.109 62.100 0.074 0.000 1.138 116 T CB -0.276 68.557 68.868 -0.059 0.000 1.040 116 T HN 0.386 nan 8.240 nan 0.000 0.524 117 I N 2.689 123.287 120.570 0.046 0.000 2.468 117 I HA 0.283 4.453 4.170 0.000 0.000 0.285 117 I C -0.557 175.550 176.117 -0.018 0.000 1.039 117 I CA -0.809 60.444 61.300 -0.079 0.000 1.074 117 I CB 1.978 39.836 38.000 -0.238 0.000 1.228 117 I HN 0.548 nan 8.210 nan 0.000 0.436 118 D N 5.098 125.521 120.400 0.038 0.000 2.381 118 D HA 0.705 5.345 4.640 0.000 0.000 0.235 118 D C -0.248 176.056 176.300 0.007 0.000 1.068 118 D CA -0.070 53.963 54.000 0.054 0.000 0.832 118 D CB 1.621 42.521 40.800 0.167 0.000 1.101 118 D HN 0.696 nan 8.370 nan 0.000 0.515 119 G N 2.263 111.058 108.800 -0.008 0.000 2.788 119 G HA2 0.597 4.557 3.960 0.000 0.000 0.293 119 G HA3 0.597 4.557 3.960 0.000 0.000 0.293 119 G C -1.319 173.578 174.900 -0.006 0.000 1.392 119 G CA -0.843 44.251 45.100 -0.010 0.000 0.810 119 G HN 0.360 nan 8.290 nan 0.000 0.508 120 K N -0.418 119.978 120.400 -0.007 0.000 2.482 120 K HA 0.660 4.980 4.320 0.000 0.000 0.251 120 K C -0.724 175.875 176.600 -0.003 0.000 0.936 120 K CA -0.593 55.689 56.287 -0.009 0.000 0.791 120 K CB 2.520 35.006 32.500 -0.022 0.000 1.213 120 K HN 0.722 nan 8.250 nan 0.000 0.428 121 A N 1.590 124.414 122.820 0.006 0.000 2.320 121 A HA 0.720 5.040 4.320 0.000 0.000 0.334 121 A C -0.675 176.922 177.584 0.022 0.000 1.147 121 A CA -0.462 51.587 52.037 0.020 0.000 0.820 121 A CB 1.274 20.292 19.000 0.031 0.000 1.218 121 A HN 0.536 nan 8.150 nan 0.000 0.482 122 T N 1.318 115.899 114.554 0.046 0.000 2.890 122 T HA 0.529 4.879 4.350 0.000 0.000 0.295 122 T C -0.979 173.820 174.700 0.166 0.000 0.993 122 T CA -0.245 61.893 62.100 0.062 0.000 0.979 122 T CB 1.078 69.930 68.868 -0.027 0.000 0.967 122 T HN 0.484 nan 8.240 nan 0.000 0.441 123 V N 2.545 122.542 119.914 0.138 0.000 2.540 123 V HA 0.927 5.047 4.120 0.000 0.000 0.302 123 V C -0.202 175.974 176.094 0.137 0.000 1.035 123 V CA -0.716 61.645 62.300 0.100 0.000 0.873 123 V CB 1.651 33.499 31.823 0.041 0.000 0.992 123 V HN 1.075 nan 8.190 nan 0.000 0.428 124 A N 4.473 127.296 122.820 0.004 0.000 2.498 124 A HA 1.036 5.356 4.320 0.000 0.000 0.298 124 A C -1.494 176.081 177.584 -0.014 0.000 1.075 124 A CA -0.574 51.489 52.037 0.043 0.000 0.714 124 A CB 2.044 21.092 19.000 0.081 0.000 1.299 124 A HN 1.499 nan 8.150 nan 0.000 0.407 125 Y N -1.099 119.230 120.300 0.049 0.000 2.592 125 Y HA 0.731 5.281 4.550 0.000 0.000 0.334 125 Y C -1.682 174.357 175.900 0.232 0.000 1.136 125 Y CA -1.676 56.518 58.100 0.157 0.000 1.042 125 Y CB 0.709 39.204 38.460 0.059 0.000 1.325 125 Y HN 0.525 nan 8.280 nan 0.000 0.457 126 I N 4.071 124.701 120.570 0.099 0.000 2.328 126 I HA 0.397 4.567 4.170 0.000 0.000 0.287 126 I C -2.492 173.565 176.117 -0.100 0.000 1.012 126 I CA -2.146 59.092 61.300 -0.103 0.000 1.195 126 I CB 1.611 39.577 38.000 -0.055 0.000 1.350 126 I HN 0.390 nan 8.210 nan 0.000 0.464 127 P HA 0.067 nan 4.420 nan 0.000 0.264 127 P C -0.068 177.258 177.300 0.044 0.000 1.193 127 P CA 0.005 63.097 63.100 -0.014 0.000 0.763 127 P CB 1.185 32.844 31.700 -0.067 0.000 0.810 128 K N 2.313 122.776 120.400 0.104 0.000 2.530 128 K HA 0.049 4.369 4.320 0.000 0.000 0.218 128 K C 0.699 177.333 176.600 0.056 0.000 1.064 128 K CA 0.303 56.629 56.287 0.064 0.000 1.084 128 K CB -0.037 32.505 32.500 0.070 0.000 1.392 128 K HN 0.238 nan 8.250 nan 0.000 0.465 129 D N 0.302 120.739 120.400 0.062 0.000 2.355 129 D HA 0.027 4.667 4.640 0.000 0.000 0.206 129 D C 0.192 176.528 176.300 0.060 0.000 1.010 129 D CA 0.349 54.379 54.000 0.049 0.000 0.875 129 D CB 0.749 41.572 40.800 0.038 0.000 0.966 129 D HN 0.247 nan 8.370 nan 0.000 0.512 130 S N -0.601 115.150 115.700 0.085 0.000 2.634 130 S HA 0.653 5.123 4.470 0.000 0.000 0.296 130 S C -0.605 174.088 174.600 0.155 0.000 1.104 130 S CA -0.806 57.450 58.200 0.092 0.000 0.920 130 S CB 2.720 65.960 63.200 0.068 0.000 1.111 130 S HN -0.184 nan 8.310 nan 0.000 0.493 131 V N 2.103 122.102 119.914 0.142 0.000 2.409 131 V HA 0.471 4.591 4.120 0.000 0.000 0.291 131 V C -0.160 176.016 176.094 0.136 0.000 1.020 131 V CA -0.747 61.678 62.300 0.207 0.000 0.848 131 V CB 1.375 33.284 31.823 0.143 0.000 0.990 131 V HN 0.946 nan 8.190 nan 0.000 0.430 132 I N 3.289 123.927 120.570 0.113 0.000 2.662 132 I HA 0.567 4.737 4.170 0.000 0.000 0.291 132 I C 1.108 177.243 176.117 0.030 0.000 1.046 132 I CA -0.015 61.286 61.300 0.002 0.000 1.361 132 I CB 1.191 39.102 38.000 -0.149 0.000 1.429 132 I HN 0.744 nan 8.210 nan 0.000 0.558 133 G N 6.286 115.091 108.800 0.009 0.000 2.365 133 G HA2 0.161 4.121 3.960 0.000 0.000 0.249 133 G HA3 0.161 4.121 3.960 0.000 0.000 0.249 133 G C 0.809 175.715 174.900 0.010 0.000 1.288 133 G CA -0.397 44.712 45.100 0.015 0.000 0.887 133 G HN 0.799 nan 8.290 nan 0.000 0.524 134 L N 2.493 123.734 121.223 0.030 0.000 1.997 134 L HA -0.254 4.086 4.340 0.000 0.000 0.216 134 L C 3.250 180.124 176.870 0.008 0.000 1.074 134 L CA 2.105 56.965 54.840 0.033 0.000 0.763 134 L CB -0.531 41.554 42.059 0.043 0.000 0.890 134 L HN 0.729 nan 8.230 nan 0.000 0.434 135 S N -0.579 115.120 115.700 -0.001 0.000 2.419 135 S HA -0.162 4.308 4.470 0.000 0.000 0.235 135 S C 1.891 176.469 174.600 -0.036 0.000 1.019 135 S CA 0.787 58.977 58.200 -0.015 0.000 0.982 135 S CB -0.254 62.935 63.200 -0.017 0.000 0.789 135 S HN 0.315 nan 8.310 nan 0.000 0.490 136 K N 1.493 121.865 120.400 -0.046 0.000 2.147 136 K HA 0.141 4.461 4.320 0.000 0.000 0.205 136 K C 2.002 178.553 176.600 -0.081 0.000 1.049 136 K CA 0.989 57.229 56.287 -0.078 0.000 0.936 136 K CB -0.755 31.700 32.500 -0.074 0.000 0.722 136 K HN 0.524 nan 8.250 nan 0.000 0.446 137 I N 1.700 122.236 120.570 -0.056 0.000 2.202 137 I HA -0.278 3.892 4.170 0.000 0.000 0.242 137 I C 1.991 178.095 176.117 -0.022 0.000 1.091 137 I CA 1.109 62.383 61.300 -0.043 0.000 1.368 137 I CB -0.401 37.584 38.000 -0.027 0.000 1.058 137 I HN 0.247 nan 8.210 nan 0.000 0.410 138 N N 1.058 119.746 118.700 -0.019 0.000 2.084 138 N HA -0.170 4.570 4.740 0.000 0.000 0.190 138 N C 1.942 177.436 175.510 -0.027 0.000 1.030 138 N CA 1.197 54.239 53.050 -0.013 0.000 0.849 138 N CB -0.219 38.260 38.487 -0.013 0.000 1.012 138 N HN 0.411 nan 8.380 nan 0.000 0.423 139 R N 0.806 121.270 120.500 -0.059 0.000 2.096 139 R HA -0.002 4.338 4.340 0.000 0.000 0.235 139 R C 2.279 178.510 176.300 -0.115 0.000 1.127 139 R CA 0.805 56.848 56.100 -0.095 0.000 0.968 139 R CB -0.312 29.905 30.300 -0.138 0.000 0.861 139 R HN 0.272 nan 8.270 nan 0.000 0.440 140 I N 0.234 120.738 120.570 -0.110 0.000 2.163 140 I HA -0.252 3.918 4.170 0.000 0.000 0.240 140 I C 2.323 178.528 176.117 0.146 0.000 1.081 140 I CA 1.085 62.354 61.300 -0.051 0.000 1.353 140 I CB -0.275 37.725 38.000 -0.001 0.000 1.054 140 I HN -0.053 nan 8.210 nan 0.000 0.407 141 V N 0.469 120.450 119.914 0.112 0.000 2.282 141 V HA -0.330 3.790 4.120 0.000 0.000 0.249 141 V C 2.499 178.656 176.094 0.104 0.000 1.057 141 V CA 1.814 64.191 62.300 0.129 0.000 1.032 141 V CB -0.670 31.190 31.823 0.063 0.000 0.645 141 V HN 0.478 nan 8.190 nan 0.000 0.447 142 Q N -1.454 118.369 119.800 0.038 0.000 2.224 142 Q HA -0.155 4.185 4.340 0.000 0.000 0.203 142 Q C 2.036 178.014 176.000 -0.037 0.000 0.970 142 Q CA 1.495 57.297 55.803 -0.002 0.000 0.865 142 Q CB -0.394 28.331 28.738 -0.021 0.000 0.922 142 Q HN 0.713 nan 8.270 nan 0.000 0.445 143 F N 0.350 120.159 119.950 -0.235 0.000 2.075 143 F HA -0.199 4.328 4.527 0.000 0.000 0.297 143 F C 1.653 177.183 175.800 -0.451 0.000 1.113 143 F CA 1.245 58.984 58.000 -0.434 0.000 1.218 143 F CB -0.378 38.186 39.000 -0.728 0.000 0.984 143 F HN -0.065 nan 8.300 nan 0.000 0.472 144 F N 0.397 120.267 119.950 -0.132 0.000 2.325 144 F HA 0.067 4.594 4.527 0.000 0.000 0.299 144 F C 2.504 178.207 175.800 -0.161 0.000 1.090 144 F CA 0.901 58.783 58.000 -0.195 0.000 1.392 144 F CB -1.352 37.646 39.000 -0.004 0.000 1.053 144 F HN 0.080 nan 8.300 nan 0.000 0.521 145 A N -0.899 121.939 122.820 0.029 0.000 1.969 145 A HA -0.100 4.220 4.320 0.000 0.000 0.218 145 A C 1.496 179.054 177.584 -0.044 0.000 1.169 145 A CA 0.772 52.811 52.037 0.004 0.000 0.635 145 A CB -0.447 18.558 19.000 0.007 0.000 0.810 145 A HN 0.148 nan 8.150 nan 0.000 0.445 146 Q N 1.027 120.761 119.800 -0.110 0.000 3.223 146 Q HA 0.271 4.611 4.340 0.000 0.000 0.299 146 Q C -0.561 175.405 176.000 -0.056 0.000 1.385 146 Q CA 0.506 56.254 55.803 -0.091 0.000 0.942 146 Q CB -0.438 28.219 28.738 -0.134 0.000 1.748 146 Q HN 0.578 nan 8.270 nan 0.000 0.523 147 R N 0.013 120.522 120.500 0.016 0.000 2.716 147 R HA 0.415 4.755 4.340 0.000 0.000 0.271 147 R C -2.886 173.348 176.300 -0.110 0.000 1.028 147 R CA -2.085 53.984 56.100 -0.052 0.000 0.883 147 R CB 1.363 31.575 30.300 -0.147 0.000 1.250 147 R HN -0.018 nan 8.270 nan 0.000 0.465 148 P HA 0.080 nan 4.420 nan 0.000 0.276 148 P C -0.894 176.320 177.300 -0.144 0.000 1.264 148 P CA 0.073 62.915 63.100 -0.430 0.000 0.769 148 P CB 0.790 32.099 31.700 -0.651 0.000 0.840 149 Q N 1.578 121.358 119.800 -0.032 0.000 2.418 149 Q HA 0.625 4.965 4.340 0.000 0.000 0.276 149 Q C -0.931 175.111 176.000 0.070 0.000 1.081 149 Q CA -0.927 54.887 55.803 0.018 0.000 0.864 149 Q CB 2.396 31.150 28.738 0.027 0.000 1.384 149 Q HN 0.069 nan 8.270 nan 0.000 0.467 150 V N 1.728 121.685 119.914 0.071 0.000 2.447 150 V HA 0.093 4.213 4.120 0.000 0.000 0.292 150 V C 1.092 177.240 176.094 0.091 0.000 1.021 150 V CA -0.305 62.049 62.300 0.091 0.000 0.850 150 V CB 1.583 33.440 31.823 0.057 0.000 1.005 150 V HN 0.789 nan 8.190 nan 0.000 0.426 151 Q N 2.900 122.786 119.800 0.144 0.000 2.133 151 Q HA -0.280 4.060 4.340 0.000 0.000 0.208 151 Q C 1.521 177.565 176.000 0.072 0.000 0.991 151 Q CA 2.720 58.597 55.803 0.124 0.000 0.867 151 Q CB 0.306 29.170 28.738 0.210 0.000 0.911 151 Q HN 0.882 nan 8.270 nan 0.000 0.417 152 E N -0.090 120.145 120.200 0.058 0.000 2.077 152 E HA -0.185 4.165 4.350 0.000 0.000 0.193 152 E C 1.907 178.519 176.600 0.019 0.000 0.989 152 E CA 1.295 57.716 56.400 0.034 0.000 0.800 152 E CB -0.179 29.537 29.700 0.026 0.000 0.746 152 E HN 0.277 nan 8.360 nan 0.000 0.452 153 R N 0.383 120.895 120.500 0.021 0.000 2.062 153 R HA -0.122 4.218 4.340 0.000 0.000 0.231 153 R C 2.297 178.590 176.300 -0.011 0.000 1.136 153 R CA 1.112 57.215 56.100 0.005 0.000 0.948 153 R CB -0.433 29.876 30.300 0.014 0.000 0.845 153 R HN 0.225 nan 8.270 nan 0.000 0.430 154 L N 1.242 122.470 121.223 0.009 0.000 2.021 154 L HA -0.209 4.131 4.340 0.000 0.000 0.215 154 L C 1.946 178.801 176.870 -0.025 0.000 1.074 154 L CA 2.427 57.271 54.840 0.006 0.000 0.760 154 L CB -0.987 41.097 42.059 0.041 0.000 0.889 154 L HN 0.228 nan 8.230 nan 0.000 0.433 155 T N -0.690 113.860 114.554 -0.007 0.000 2.720 155 T HA -0.189 4.161 4.350 0.000 0.000 0.268 155 T C 1.834 176.503 174.700 -0.051 0.000 1.037 155 T CA 1.489 63.580 62.100 -0.014 0.000 1.144 155 T CB -0.271 68.603 68.868 0.010 0.000 0.864 155 T HN 0.429 nan 8.240 nan 0.000 0.444 156 Q N 1.301 121.068 119.800 -0.054 0.000 2.020 156 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 156 Q C 2.530 178.454 176.000 -0.128 0.000 0.982 156 Q CA 1.482 57.243 55.803 -0.069 0.000 0.838 156 Q CB -0.482 28.228 28.738 -0.047 0.000 0.899 156 Q HN 0.669 nan 8.270 nan 0.000 0.423 157 Q N 0.151 119.835 119.800 -0.193 0.000 2.077 157 Q HA -0.144 4.196 4.340 0.000 0.000 0.206 157 Q C 2.269 177.939 176.000 -0.550 0.000 0.989 157 Q CA 1.275 56.832 55.803 -0.411 0.000 0.853 157 Q CB -0.256 28.156 28.738 -0.543 0.000 0.907 157 Q HN 0.385 nan 8.270 nan 0.000 0.418 158 I N 0.345 120.690 120.570 -0.374 0.000 2.226 158 I HA -0.280 3.890 4.170 0.000 0.000 0.245 158 I C 2.361 178.409 176.117 -0.115 0.000 1.100 158 I CA 0.664 61.849 61.300 -0.191 0.000 1.374 158 I CB -0.302 37.680 38.000 -0.030 0.000 1.057 158 I HN 0.214 nan 8.210 nan 0.000 0.413 159 L N 0.964 122.121 121.223 -0.111 0.000 1.989 159 L HA -0.233 4.107 4.340 0.000 0.000 0.211 159 L C 2.387 179.217 176.870 -0.066 0.000 1.071 159 L CA 2.004 56.791 54.840 -0.088 0.000 0.749 159 L CB -0.474 41.533 42.059 -0.086 0.000 0.890 159 L HN 0.070 nan 8.230 nan 0.000 0.431 160 I N 0.248 120.772 120.570 -0.077 0.000 2.142 160 I HA -0.265 3.905 4.170 0.000 0.000 0.240 160 I C 2.772 178.884 176.117 -0.007 0.000 1.078 160 I CA 1.551 62.825 61.300 -0.043 0.000 1.343 160 I CB -2.122 35.848 38.000 -0.051 0.000 1.046 160 I HN 0.396 nan 8.210 nan 0.000 0.405 161 A N 1.110 123.924 122.820 -0.009 0.000 1.892 161 A HA -0.200 4.120 4.320 0.000 0.000 0.218 161 A C 2.448 180.104 177.584 0.121 0.000 1.188 161 A CA 1.658 53.777 52.037 0.137 0.000 0.631 161 A CB -0.987 18.184 19.000 0.284 0.000 0.822 161 A HN 0.419 nan 8.150 nan 0.000 0.447 162 L N -1.030 120.225 121.223 0.053 0.000 2.046 162 L HA -0.259 4.081 4.340 0.000 0.000 0.208 162 L C 2.961 179.826 176.870 -0.009 0.000 1.077 162 L CA 1.674 56.516 54.840 0.002 0.000 0.747 162 L CB -0.675 41.353 42.059 -0.052 0.000 0.896 162 L HN 0.505 nan 8.230 nan 0.000 0.432 163 Q N -0.680 119.121 119.800 0.001 0.000 2.096 163 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 163 Q C 2.184 178.198 176.000 0.023 0.000 0.982 163 Q CA 2.121 57.934 55.803 0.016 0.000 0.850 163 Q CB -0.355 28.392 28.738 0.015 0.000 0.901 163 Q HN 0.488 nan 8.270 nan 0.000 0.422 164 T N 1.668 116.239 114.554 0.029 0.000 2.622 164 T HA -0.158 4.192 4.350 0.000 0.000 0.266 164 T C 1.913 176.634 174.700 0.035 0.000 1.047 164 T CA 1.195 63.315 62.100 0.032 0.000 1.159 164 T CB -0.335 68.559 68.868 0.044 0.000 0.863 164 T HN 0.173 nan 8.240 nan 0.000 0.422 165 L N 0.194 121.448 121.223 0.051 0.000 2.083 165 L HA -0.020 4.320 4.340 0.000 0.000 0.209 165 L C 2.289 179.167 176.870 0.014 0.000 1.083 165 L CA 1.138 56.005 54.840 0.046 0.000 0.752 165 L CB -0.476 41.628 42.059 0.074 0.000 0.899 165 L HN 0.244 nan 8.230 nan 0.000 0.433 166 L N -0.700 120.520 121.223 -0.005 0.000 2.509 166 L HA 0.170 4.510 4.340 0.000 0.000 0.222 166 L C 1.368 178.264 176.870 0.045 0.000 1.123 166 L CA 0.415 55.255 54.840 0.000 0.000 0.856 166 L CB -0.379 41.652 42.059 -0.046 0.000 0.985 166 L HN 0.433 nan 8.230 nan 0.000 0.456 167 G N 1.090 109.912 108.800 0.037 0.000 2.221 167 G HA2 -0.248 3.712 3.960 0.000 0.000 0.265 167 G HA3 -0.248 3.712 3.960 0.000 0.000 0.265 167 G C 0.050 174.980 174.900 0.051 0.000 1.041 167 G CA 0.523 45.647 45.100 0.039 0.000 0.807 167 G HN 0.333 nan 8.290 nan 0.000 0.502 168 T N -1.164 113.428 114.554 0.063 0.000 2.923 168 T HA 0.484 4.834 4.350 0.000 0.000 0.311 168 T C 0.528 175.272 174.700 0.075 0.000 1.183 168 T CA -0.720 61.426 62.100 0.077 0.000 1.020 168 T CB 1.579 70.522 68.868 0.125 0.000 1.165 168 T HN -0.026 nan 8.240 nan 0.000 0.482 169 N N 1.086 119.826 118.700 0.067 0.000 2.422 169 N HA 0.015 4.755 4.740 0.000 0.000 0.181 169 N C 0.056 175.634 175.510 0.113 0.000 1.080 169 N CA 0.151 53.239 53.050 0.065 0.000 0.893 169 N CB 0.045 38.558 38.487 0.043 0.000 0.973 169 N HN 0.417 nan 8.380 nan 0.000 0.456 170 N N 1.290 120.082 118.700 0.153 0.000 2.892 170 N HA 0.070 4.810 4.740 0.000 0.000 0.300 170 N C -0.770 175.016 175.510 0.460 0.000 1.211 170 N CA 0.241 53.461 53.050 0.283 0.000 1.158 170 N CB 0.274 38.844 38.487 0.139 0.000 1.455 170 N HN -0.098 nan 8.380 nan 0.000 0.524 171 V N -0.178 119.894 119.914 0.265 0.000 2.925 171 V HA 0.848 4.968 4.120 0.000 0.000 0.311 171 V C -0.462 175.316 176.094 -0.526 0.000 1.104 171 V CA -1.152 61.101 62.300 -0.077 0.000 0.954 171 V CB 2.107 33.907 31.823 -0.037 0.000 1.022 171 V HN 0.385 nan 8.190 nan 0.000 0.427 172 A N 3.078 125.308 122.820 -0.983 0.000 2.427 172 A HA 0.895 5.216 4.320 0.000 0.000 0.298 172 A C -1.412 175.739 177.584 -0.721 0.000 1.036 172 A CA -0.515 50.801 52.037 -1.202 0.000 0.701 172 A CB 1.899 19.347 19.000 -2.587 0.000 1.250 172 A HN 0.725 nan 8.150 nan 0.000 0.412 173 V N 1.329 121.039 119.914 -0.339 0.000 2.588 173 V HA 0.789 4.909 4.120 0.000 0.000 0.304 173 V C 0.076 176.225 176.094 0.091 0.000 1.042 173 V CA -0.440 61.822 62.300 -0.064 0.000 0.877 173 V CB 1.869 33.656 31.823 -0.060 0.000 0.996 173 V HN 0.955 nan 8.190 nan 0.000 0.425 174 S N 4.819 120.634 115.700 0.191 0.000 2.536 174 S HA 0.839 5.309 4.470 0.000 0.000 0.287 174 S C -1.176 173.470 174.600 0.076 0.000 1.101 174 S CA -0.472 57.822 58.200 0.156 0.000 0.950 174 S CB 1.146 64.454 63.200 0.179 0.000 1.056 174 S HN 0.560 nan 8.310 nan 0.000 0.481 175 I N 2.943 123.545 120.570 0.052 0.000 2.533 175 I HA 0.381 4.551 4.170 0.000 0.000 0.290 175 I C -1.297 174.838 176.117 0.030 0.000 1.056 175 I CA -0.639 60.682 61.300 0.036 0.000 1.057 175 I CB 2.295 40.319 38.000 0.040 0.000 1.240 175 I HN 0.595 nan 8.210 nan 0.000 0.423 176 D N 5.100 125.509 120.400 0.014 0.000 2.408 176 D HA 0.771 5.411 4.640 0.000 0.000 0.243 176 D C -1.028 175.280 176.300 0.014 0.000 1.075 176 D CA -0.130 53.877 54.000 0.012 0.000 0.832 176 D CB 1.620 42.412 40.800 -0.013 0.000 1.162 176 D HN 0.695 nan 8.370 nan 0.000 0.515 177 A N 2.524 125.366 122.820 0.037 0.000 2.587 177 A HA 0.664 4.984 4.320 0.000 0.000 0.293 177 A C -1.533 176.082 177.584 0.053 0.000 1.087 177 A CA -0.690 51.356 52.037 0.016 0.000 0.692 177 A CB 1.810 20.785 19.000 -0.043 0.000 1.291 177 A HN 0.397 nan 8.150 nan 0.000 0.407 178 V N 2.722 122.630 119.914 -0.011 0.000 2.384 178 V HA 0.357 4.477 4.120 0.000 0.000 0.287 178 V C -0.587 175.454 176.094 -0.089 0.000 1.020 178 V CA -0.428 61.847 62.300 -0.042 0.000 0.850 178 V CB 1.206 32.949 31.823 -0.132 0.000 0.987 178 V HN 0.857 nan 8.190 nan 0.000 0.436 179 H N 5.188 124.186 119.070 -0.120 0.000 2.556 179 H HA 0.212 4.768 4.556 0.000 0.000 0.310 179 H C -0.198 175.046 175.328 -0.140 0.000 1.057 179 H CA -0.190 55.829 56.048 -0.047 0.000 1.264 179 H CB 1.379 31.132 29.762 -0.015 0.000 1.404 179 H HN 0.650 nan 8.280 nan 0.000 0.462 180 Y N 1.086 121.427 120.300 0.069 0.000 2.574 180 Y HA -0.180 4.370 4.550 0.000 0.000 0.294 180 Y C 2.625 178.531 175.900 0.009 0.000 1.142 180 Y CA 0.699 58.820 58.100 0.035 0.000 1.314 180 Y CB -0.123 38.348 38.460 0.019 0.000 0.991 180 Y HN 0.680 nan 8.280 nan 0.000 0.555 181 C N -3.230 116.120 119.300 0.084 0.000 2.500 181 C HA 0.115 4.575 4.460 0.000 0.000 0.273 181 C C 1.991 176.909 174.990 -0.121 0.000 1.428 181 C CA 0.014 58.971 59.018 -0.101 0.000 1.766 181 C CB -1.389 26.216 27.740 -0.225 0.000 1.817 181 C HN 0.261 nan 8.230 nan 0.000 0.543 182 V N 0.639 120.522 119.914 -0.051 0.000 2.908 182 V HA 0.046 4.167 4.120 0.000 0.000 0.240 182 V C 2.760 178.809 176.094 -0.074 0.000 1.117 182 V CA 1.567 63.828 62.300 -0.065 0.000 1.133 182 V CB -0.459 31.328 31.823 -0.059 0.000 0.857 182 V HN 0.507 nan 8.190 nan 0.000 0.478 183 K N 0.988 121.318 120.400 -0.118 0.000 2.076 183 K HA 0.065 4.385 4.320 0.000 0.000 0.204 183 K C 1.555 178.123 176.600 -0.053 0.000 1.051 183 K CA 1.359 57.559 56.287 -0.146 0.000 0.949 183 K CB -0.045 32.236 32.500 -0.365 0.000 0.726 183 K HN 0.397 nan 8.250 nan 0.000 0.443 184 A N 1.107 123.940 122.820 0.022 0.000 2.545 184 A HA 0.219 4.539 4.320 0.000 0.000 0.277 184 A C 0.143 177.758 177.584 0.051 0.000 1.301 184 A CA -0.470 51.622 52.037 0.092 0.000 0.935 184 A CB 0.091 19.231 19.000 0.233 0.000 1.093 184 A HN 0.242 nan 8.150 nan 0.000 0.519 185 R N -2.490 118.015 120.500 0.008 0.000 2.741 185 R HA 0.447 4.787 4.340 0.000 0.000 0.276 185 R C 0.720 177.002 176.300 -0.031 0.000 1.028 185 R CA 0.258 56.352 56.100 -0.009 0.000 0.865 185 R CB 0.030 30.313 30.300 -0.029 0.000 1.268 185 R HN 1.053 nan 8.270 nan 0.000 0.475 186 G N 2.232 111.019 108.800 -0.021 0.000 2.646 186 G HA2 -0.409 3.551 3.960 0.000 0.000 0.324 186 G HA3 -0.409 3.551 3.960 0.000 0.000 0.324 186 G C 0.688 175.581 174.900 -0.011 0.000 1.195 186 G CA 0.771 45.862 45.100 -0.015 0.000 0.976 186 G HN 0.611 nan 8.290 nan 0.000 0.546 187 I N 2.553 123.112 120.570 -0.019 0.000 2.614 187 I HA 0.116 4.286 4.170 0.000 0.000 0.258 187 I C 1.638 177.745 176.117 -0.018 0.000 1.189 187 I CA 1.509 62.799 61.300 -0.016 0.000 1.462 187 I CB -0.490 37.497 38.000 -0.021 0.000 1.092 187 I HN 0.511 nan 8.210 nan 0.000 0.442 188 R N 1.354 121.840 120.500 -0.022 0.000 3.251 188 R HA -0.220 4.120 4.340 0.000 0.000 0.249 188 R C -0.265 176.020 176.300 -0.025 0.000 0.949 188 R CA 0.745 56.834 56.100 -0.019 0.000 0.645 188 R CB -2.158 28.139 30.300 -0.005 0.000 1.065 188 R HN 0.427 nan 8.270 nan 0.000 0.452 189 D N 0.005 120.383 120.400 -0.037 0.000 2.365 189 D HA 0.259 4.899 4.640 0.000 0.000 0.237 189 D C 0.976 177.245 176.300 -0.051 0.000 1.190 189 D CA 0.461 54.438 54.000 -0.037 0.000 0.867 189 D CB 1.006 41.783 40.800 -0.039 0.000 1.050 189 D HN 0.365 nan 8.370 nan 0.000 0.491 190 A N 2.896 125.694 122.820 -0.038 0.000 2.167 190 A HA -0.068 4.252 4.320 0.000 0.000 0.214 190 A C 1.781 179.340 177.584 -0.042 0.000 1.151 190 A CA 1.443 53.455 52.037 -0.042 0.000 0.735 190 A CB -0.112 18.879 19.000 -0.016 0.000 0.802 190 A HN 0.616 nan 8.150 nan 0.000 0.467 191 T N -2.896 111.638 114.554 -0.033 0.000 2.990 191 T HA 0.168 4.518 4.350 0.000 0.000 0.249 191 T C 1.066 175.751 174.700 -0.025 0.000 1.039 191 T CA 0.589 62.675 62.100 -0.023 0.000 1.036 191 T CB -0.588 68.273 68.868 -0.011 0.000 0.994 191 T HN 0.497 nan 8.240 nan 0.000 0.489 192 S N 1.291 116.971 115.700 -0.032 0.000 2.603 192 S HA 0.737 5.207 4.470 0.000 0.000 0.268 192 S C -0.106 174.479 174.600 -0.024 0.000 1.317 192 S CA -0.384 57.800 58.200 -0.026 0.000 1.012 192 S CB 1.051 64.233 63.200 -0.029 0.000 0.926 192 S HN 0.956 nan 8.310 nan 0.000 0.539 193 A N 1.383 124.199 122.820 -0.007 0.000 2.572 193 A HA 0.730 5.050 4.320 0.000 0.000 0.295 193 A C -0.397 177.201 177.584 0.023 0.000 1.072 193 A CA -0.900 51.145 52.037 0.015 0.000 0.691 193 A CB 1.434 20.439 19.000 0.009 0.000 1.291 193 A HN 0.818 nan 8.150 nan 0.000 0.404 194 T N 1.723 116.312 114.554 0.058 0.000 2.823 194 T HA 0.663 5.013 4.350 0.000 0.000 0.279 194 T C -0.434 174.298 174.700 0.054 0.000 0.998 194 T CA -0.164 61.965 62.100 0.047 0.000 0.994 194 T CB 1.365 70.264 68.868 0.051 0.000 0.960 194 T HN 0.602 nan 8.240 nan 0.000 0.448 195 T N 3.065 117.640 114.554 0.035 0.000 2.809 195 T HA 0.652 5.002 4.350 0.000 0.000 0.284 195 T C 0.002 174.725 174.700 0.038 0.000 0.992 195 T CA -0.851 61.269 62.100 0.032 0.000 0.957 195 T CB 1.204 70.082 68.868 0.017 0.000 0.942 195 T HN 0.762 nan 8.240 nan 0.000 0.439 196 T N -0.183 114.399 114.554 0.047 0.000 2.893 196 T HA 0.862 5.212 4.350 0.000 0.000 0.291 196 T C -0.299 174.437 174.700 0.060 0.000 1.028 196 T CA -0.929 61.200 62.100 0.049 0.000 0.995 196 T CB 1.859 70.756 68.868 0.049 0.000 1.051 196 T HN 0.639 nan 8.240 nan 0.000 0.470 197 T N -1.311 113.282 114.554 0.064 0.000 2.903 197 T HA 0.728 5.078 4.350 0.000 0.000 0.299 197 T C -0.884 173.845 174.700 0.048 0.000 1.093 197 T CA -0.868 61.284 62.100 0.087 0.000 1.002 197 T CB 1.756 70.710 68.868 0.143 0.000 1.127 197 T HN 0.590 nan 8.240 nan 0.000 0.488 198 S N 1.838 117.547 115.700 0.015 0.000 2.774 198 S HA 0.516 4.986 4.470 0.000 0.000 0.297 198 S C -0.692 173.860 174.600 -0.080 0.000 1.143 198 S CA -0.774 57.411 58.200 -0.025 0.000 1.090 198 S CB 0.343 63.518 63.200 -0.042 0.000 1.019 198 S HN 0.653 nan 8.310 nan 0.000 0.482 199 L N 2.893 124.090 121.223 -0.044 0.000 2.296 199 L HA 0.771 5.111 4.340 0.000 0.000 0.286 199 L C 0.724 177.594 176.870 -0.000 0.000 1.023 199 L CA -0.562 54.244 54.840 -0.057 0.000 0.812 199 L CB 1.544 43.628 42.059 0.042 0.000 1.223 199 L HN 0.710 nan 8.230 nan 0.000 0.421 200 G N 0.756 109.569 108.800 0.021 0.000 2.511 200 G HA2 0.595 4.555 3.960 0.000 0.000 0.318 200 G HA3 0.595 4.555 3.960 0.000 0.000 0.318 200 G C 0.296 175.291 174.900 0.159 0.000 1.210 200 G CA 0.001 45.143 45.100 0.071 0.000 0.969 200 G HN 0.871 nan 8.290 nan 0.000 0.484 201 G N -0.250 108.603 108.800 0.088 0.000 2.684 201 G HA2 -0.338 3.622 3.960 0.000 0.000 0.332 201 G HA3 -0.338 3.622 3.960 0.000 0.000 0.332 201 G C 1.435 176.342 174.900 0.011 0.000 1.306 201 G CA 0.833 45.965 45.100 0.053 0.000 1.002 201 G HN 1.051 nan 8.290 nan 0.000 0.545 202 L N -0.218 120.956 121.223 -0.080 0.000 2.187 202 L HA -0.001 4.339 4.340 0.000 0.000 0.213 202 L C 2.883 179.619 176.870 -0.222 0.000 1.100 202 L CA 1.455 56.179 54.840 -0.194 0.000 0.765 202 L CB -0.454 41.413 42.059 -0.322 0.000 0.904 202 L HN 0.414 nan 8.230 nan 0.000 0.437 203 F N 0.194 120.108 119.950 -0.061 0.000 2.293 203 F HA -0.196 4.331 4.527 0.000 0.000 0.300 203 F C 2.526 178.300 175.800 -0.044 0.000 1.086 203 F CA 1.274 59.230 58.000 -0.073 0.000 1.375 203 F CB -0.252 38.640 39.000 -0.181 0.000 1.045 203 F HN -0.028 nan 8.300 nan 0.000 0.516 204 K N 0.004 120.476 120.400 0.119 0.000 2.121 204 K HA 0.026 4.346 4.320 0.000 0.000 0.203 204 K C 2.123 178.734 176.600 0.018 0.000 1.041 204 K CA 1.323 57.650 56.287 0.066 0.000 0.969 204 K CB -0.373 32.158 32.500 0.052 0.000 0.799 204 K HN -0.046 nan 8.250 nan 0.000 0.456 205 S N -0.113 115.583 115.700 -0.007 0.000 2.345 205 S HA -0.048 4.422 4.470 0.000 0.000 0.220 205 S C 0.919 175.485 174.600 -0.056 0.000 1.031 205 S CA 0.913 59.094 58.200 -0.031 0.000 0.996 205 S CB -0.301 62.877 63.200 -0.037 0.000 0.882 205 S HN 0.322 nan 8.310 nan 0.000 0.445 206 S N 1.051 116.701 115.700 -0.084 0.000 2.430 206 S HA 0.236 4.706 4.470 0.000 0.000 0.289 206 S C 0.731 175.258 174.600 -0.123 0.000 1.143 206 S CA -0.632 57.507 58.200 -0.103 0.000 1.067 206 S CB 1.127 64.250 63.200 -0.127 0.000 0.964 206 S HN 0.416 nan 8.310 nan 0.000 0.485 207 Q N 4.078 123.787 119.800 -0.151 0.000 2.167 207 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 207 Q C 1.788 177.624 176.000 -0.273 0.000 0.970 207 Q CA 1.907 57.534 55.803 -0.294 0.000 0.855 207 Q CB -0.128 28.434 28.738 -0.294 0.000 0.911 207 Q HN 0.899 nan 8.270 nan 0.000 0.438 208 N N -0.903 117.717 118.700 -0.134 0.000 2.058 208 N HA -0.150 4.590 4.740 0.000 0.000 0.191 208 N C 1.480 176.970 175.510 -0.034 0.000 1.037 208 N CA 2.420 55.434 53.050 -0.061 0.000 0.848 208 N CB -0.352 38.105 38.487 -0.050 0.000 1.021 208 N HN 0.091 nan 8.380 nan 0.000 0.422 209 T N 0.154 114.658 114.554 -0.083 0.000 2.746 209 T HA -0.122 4.229 4.350 0.000 0.000 0.267 209 T C 1.825 176.558 174.700 0.054 0.000 1.039 209 T CA 1.097 63.132 62.100 -0.108 0.000 1.142 209 T CB -0.338 68.335 68.868 -0.326 0.000 0.866 209 T HN 0.297 nan 8.240 nan 0.000 0.444 210 R N 0.369 120.901 120.500 0.053 0.000 2.096 210 R HA -0.154 4.186 4.340 0.000 0.000 0.240 210 R C 2.159 178.677 176.300 0.363 0.000 1.139 210 R CA 1.864 58.094 56.100 0.216 0.000 0.952 210 R CB -0.352 29.975 30.300 0.045 0.000 0.854 210 R HN 0.624 nan 8.270 nan 0.000 0.436 211 H N -0.860 118.300 119.070 0.150 0.000 2.502 211 H HA 0.004 4.560 4.556 0.000 0.000 0.283 211 H C 1.810 177.208 175.328 0.117 0.000 1.015 211 H CA 0.742 56.862 56.048 0.119 0.000 1.298 211 H CB 0.302 30.109 29.762 0.074 0.000 1.411 211 H HN 0.440 nan 8.280 nan 0.000 0.556 212 E N 0.555 120.905 120.200 0.250 0.000 2.072 212 E HA -0.163 4.187 4.350 0.000 0.000 0.191 212 E C 1.637 178.370 176.600 0.222 0.000 0.985 212 E CA 0.838 57.352 56.400 0.189 0.000 0.801 212 E CB -0.029 29.765 29.700 0.156 0.000 0.750 212 E HN 0.335 nan 8.360 nan 0.000 0.452 213 F N 1.553 121.617 119.950 0.191 0.000 2.060 213 F HA -0.152 4.375 4.527 0.000 0.000 0.295 213 F C 1.932 177.787 175.800 0.092 0.000 1.120 213 F CA 1.305 59.412 58.000 0.179 0.000 1.205 213 F CB -0.331 38.843 39.000 0.290 0.000 0.986 213 F HN -0.103 nan 8.300 nan 0.000 0.470 214 L N 0.330 121.577 121.223 0.041 0.000 2.042 214 L HA -0.259 4.081 4.340 0.000 0.000 0.210 214 L C 2.757 179.536 176.870 -0.152 0.000 1.076 214 L CA 1.932 56.707 54.840 -0.108 0.000 0.749 214 L CB -0.847 41.268 42.059 0.093 0.000 0.893 214 L HN 0.177 nan 8.230 nan 0.000 0.432 215 R N 0.624 121.096 120.500 -0.046 0.000 2.091 215 R HA -0.201 4.139 4.340 0.000 0.000 0.238 215 R C 2.270 178.538 176.300 -0.054 0.000 1.136 215 R CA 1.578 57.669 56.100 -0.016 0.000 0.959 215 R CB -0.286 30.040 30.300 0.044 0.000 0.856 215 R HN 0.335 nan 8.270 nan 0.000 0.437 216 A N 0.969 123.681 122.820 -0.181 0.000 2.019 216 A HA 0.033 4.353 4.320 0.000 0.000 0.219 216 A C 0.983 178.165 177.584 -0.670 0.000 1.164 216 A CA 0.743 52.535 52.037 -0.408 0.000 0.644 216 A CB -0.255 18.573 19.000 -0.286 0.000 0.805 216 A HN 0.172 nan 8.150 nan 0.000 0.449 217 V N 0.228 119.822 119.914 -0.533 0.000 2.673 217 V HA 0.222 4.342 4.120 0.000 0.000 0.303 217 V C 0.818 176.766 176.094 -0.244 0.000 1.046 217 V CA 0.498 62.533 62.300 -0.441 0.000 1.126 217 V CB -0.007 31.563 31.823 -0.420 0.000 0.934 217 V HN 0.836 nan 8.190 nan 0.000 0.487 218 R N 3.427 123.819 120.500 -0.181 0.000 2.288 218 R HA -0.170 4.170 4.340 0.000 0.000 0.345 218 R C -1.289 175.113 176.300 0.172 0.000 1.094 218 R CA 0.532 56.602 56.100 -0.050 0.000 0.897 218 R CB -1.879 28.398 30.300 -0.039 0.000 2.636 218 R HN 0.863 nan 8.270 nan 0.000 0.491 219 H N 3.910 122.932 119.070 -0.079 0.000 2.887 219 H HA 0.280 4.836 4.556 0.000 0.000 0.300 219 H C -0.423 174.896 175.328 -0.015 0.000 1.038 219 H CA -0.648 55.384 56.048 -0.027 0.000 1.352 219 H CB 0.666 30.416 29.762 -0.020 0.000 1.473 219 H HN 0.341 nan 8.280 nan 0.000 0.503 220 H N 3.914 123.025 119.070 0.068 0.000 3.217 220 H HA -0.080 4.476 4.556 0.000 0.000 0.272 220 H C 0.305 175.649 175.328 0.026 0.000 0.929 220 H CA 0.822 56.889 56.048 0.032 0.000 1.425 220 H CB -0.322 29.445 29.762 0.007 0.000 1.505 220 H HN 0.793 nan 8.280 nan 0.000 0.542 221 N N 0.000 118.787 118.700 0.145 0.000 1.763 221 N HA 0.000 4.740 4.740 0.000 0.000 0.220 221 N CA 0.000 53.112 53.050 0.104 0.000 0.885 221 N CB 0.000 38.558 38.487 0.119 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667