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_F 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 0.000 177.311 177.300 0.019 0.000 1.155 1 P CA 0.000 63.110 63.100 0.016 0.000 0.800 1 P CB 0.000 31.707 31.700 0.012 0.000 0.726 2 S N -0.567 115.145 115.700 0.020 0.000 2.714 2 S HA 0.513 4.983 4.470 -0.000 0.000 0.280 2 S C -1.409 173.207 174.600 0.026 0.000 1.200 2 S CA -0.790 57.423 58.200 0.023 0.000 0.900 2 S CB -0.036 63.171 63.200 0.012 0.000 1.235 2 S HN 0.089 nan 8.310 nan 0.000 0.512 3 L N 2.746 123.983 121.223 0.023 0.000 2.483 3 L HA 0.321 4.661 4.340 -0.000 0.000 0.275 3 L C 0.981 177.848 176.870 -0.006 0.000 1.220 3 L CA -0.307 54.545 54.840 0.019 0.000 0.833 3 L CB 0.390 42.447 42.059 -0.003 0.000 1.102 3 L HN 0.797 nan 8.230 nan 0.000 0.490 4 S N 1.034 116.729 115.700 -0.008 0.000 2.624 4 S HA 0.171 4.641 4.470 -0.000 0.000 0.263 4 S C 0.802 175.366 174.600 -0.060 0.000 1.287 4 S CA -0.703 57.490 58.200 -0.012 0.000 0.990 4 S CB 1.220 64.436 63.200 0.028 0.000 0.950 4 S HN 0.594 nan 8.310 nan 0.000 0.561 5 K N 0.763 121.137 120.400 -0.042 0.000 2.063 5 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 5 K C 2.045 178.587 176.600 -0.097 0.000 1.048 5 K CA 1.996 58.248 56.287 -0.058 0.000 0.928 5 K CB -0.334 32.147 32.500 -0.031 0.000 0.713 5 K HN 0.642 nan 8.250 nan 0.000 0.442 6 E N 0.769 120.919 120.200 -0.084 0.000 2.051 6 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 6 E C 1.947 178.289 176.600 -0.431 0.000 0.991 6 E CA 1.335 57.661 56.400 -0.123 0.000 0.799 6 E CB -0.299 29.440 29.700 0.066 0.000 0.748 6 E HN 0.339 nan 8.360 nan 0.000 0.449 7 A N 1.225 123.695 122.820 -0.585 0.000 1.865 7 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 7 A C 2.409 179.640 177.584 -0.588 0.000 1.191 7 A CA 2.303 53.815 52.037 -0.875 0.000 0.623 7 A CB -1.126 17.659 19.000 -0.357 0.000 0.826 7 A HN 0.302 nan 8.150 nan 0.000 0.444 8 A N -0.430 122.186 122.820 -0.341 0.000 1.865 8 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 8 A C 2.237 179.677 177.584 -0.239 0.000 1.191 8 A CA 1.614 53.498 52.037 -0.255 0.000 0.623 8 A CB -0.713 18.192 19.000 -0.159 0.000 0.826 8 A HN 0.486 nan 8.150 nan 0.000 0.444 9 L N -0.629 120.477 121.223 -0.196 0.000 1.989 9 L HA -0.205 4.135 4.340 -0.000 0.000 0.211 9 L C 2.617 179.414 176.870 -0.122 0.000 1.071 9 L CA 1.532 56.289 54.840 -0.137 0.000 0.749 9 L CB -0.673 41.330 42.059 -0.092 0.000 0.890 9 L HN 0.272 nan 8.230 nan 0.000 0.431 10 V N -0.651 119.182 119.914 -0.136 0.000 2.287 10 V HA -0.355 3.765 4.120 -0.000 0.000 0.248 10 V C 2.535 178.652 176.094 0.038 0.000 1.053 10 V CA 2.213 64.513 62.300 -0.000 0.000 1.027 10 V CB -0.835 31.044 31.823 0.094 0.000 0.646 10 V HN 0.540 nan 8.190 nan 0.000 0.447 11 H N 0.764 119.636 119.070 -0.331 0.000 2.352 11 H HA -0.182 4.374 4.556 -0.000 0.000 0.299 11 H C 2.243 177.464 175.328 -0.178 0.000 1.097 11 H CA 2.381 58.184 56.048 -0.408 0.000 1.311 11 H CB -0.203 29.006 29.762 -0.922 0.000 1.377 11 H HN 0.580 nan 8.280 nan 0.000 0.504 12 E N -0.059 119.980 120.200 -0.268 0.000 2.031 12 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 12 E C 2.493 179.021 176.600 -0.121 0.000 0.994 12 E CA 1.004 57.244 56.400 -0.266 0.000 0.800 12 E CB -0.251 29.325 29.700 -0.207 0.000 0.752 12 E HN 0.561 nan 8.360 nan 0.000 0.447 13 A N 1.285 124.067 122.820 -0.063 0.000 1.917 13 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 13 A C 2.223 179.809 177.584 0.004 0.000 1.182 13 A CA 1.380 53.404 52.037 -0.022 0.000 0.633 13 A CB -0.785 18.213 19.000 -0.003 0.000 0.819 13 A HN 0.146 nan 8.150 nan 0.000 0.448 14 L N -0.783 120.472 121.223 0.053 0.000 2.027 14 L HA -0.157 4.183 4.340 -0.000 0.000 0.206 14 L C 2.575 179.485 176.870 0.067 0.000 1.074 14 L CA 1.199 56.089 54.840 0.083 0.000 0.745 14 L CB -0.661 41.513 42.059 0.192 0.000 0.898 14 L HN 0.259 nan 8.230 nan 0.000 0.433 15 V N 0.308 120.258 119.914 0.060 0.000 2.287 15 V HA -0.346 3.774 4.120 -0.000 0.000 0.248 15 V C 2.801 178.890 176.094 -0.010 0.000 1.053 15 V CA 1.924 64.236 62.300 0.020 0.000 1.027 15 V CB -1.028 30.749 31.823 -0.077 0.000 0.646 15 V HN 0.508 nan 8.190 nan 0.000 0.447 16 A N 0.021 122.823 122.820 -0.031 0.000 1.908 16 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 16 A C 2.212 179.787 177.584 -0.014 0.000 1.181 16 A CA 2.060 54.080 52.037 -0.029 0.000 0.627 16 A CB -0.445 18.533 19.000 -0.037 0.000 0.818 16 A HN 0.477 nan 8.150 nan 0.000 0.445 17 R N -1.219 119.278 120.500 -0.006 0.000 2.310 17 R HA 0.265 4.605 4.340 -0.000 0.000 0.202 17 R C 1.223 177.524 176.300 0.002 0.000 0.933 17 R CA 0.563 56.660 56.100 -0.004 0.000 1.054 17 R CB -0.587 29.709 30.300 -0.007 0.000 0.985 17 R HN 0.781 nan 8.270 nan 0.000 0.489 18 G N 0.537 109.342 108.800 0.009 0.000 2.221 18 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.265 18 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.265 18 G C 0.436 175.348 174.900 0.020 0.000 1.041 18 G CA 0.352 45.461 45.100 0.015 0.000 0.807 18 G HN 0.390 nan 8.290 nan 0.000 0.502 19 L N -0.722 120.517 121.223 0.027 0.000 2.616 19 L HA 0.227 4.567 4.340 -0.000 0.000 0.229 19 L C 1.205 178.106 176.870 0.051 0.000 1.110 19 L CA -0.301 54.553 54.840 0.022 0.000 0.884 19 L CB 0.030 42.086 42.059 -0.004 0.000 1.115 19 L HN 0.168 nan 8.230 nan 0.000 0.481 20 E N 1.263 121.518 120.200 0.091 0.000 2.413 20 E HA 0.023 4.373 4.350 -0.000 0.000 0.263 20 E C -0.009 176.642 176.600 0.085 0.000 1.015 20 E CA 0.268 56.749 56.400 0.135 0.000 0.916 20 E CB 0.759 30.570 29.700 0.186 0.000 0.947 20 E HN 0.010 nan 8.360 nan 0.000 0.440 21 T N 4.650 119.256 114.554 0.086 0.000 2.930 21 T HA 0.108 4.458 4.350 -0.000 0.000 0.306 21 T C -2.146 172.562 174.700 0.014 0.000 1.045 21 T CA -0.947 61.170 62.100 0.030 0.000 1.134 21 T CB 0.198 69.066 68.868 -0.000 0.000 0.961 21 T HN 0.137 nan 8.240 nan 0.000 0.545 22 P HA 0.172 nan 4.420 nan 0.000 0.248 22 P C -0.974 176.310 177.300 -0.026 0.000 1.254 22 P CA -0.001 63.093 63.100 -0.011 0.000 1.252 22 P CB -0.120 31.569 31.700 -0.019 0.000 1.465 23 L N 3.399 124.619 121.223 -0.007 0.000 2.386 23 L HA 0.485 4.825 4.340 -0.000 0.000 0.271 23 L C -0.186 176.688 176.870 0.007 0.000 0.993 23 L CA -0.817 54.015 54.840 -0.014 0.000 0.819 23 L CB 1.781 43.833 42.059 -0.012 0.000 1.294 23 L HN 0.072 nan 8.230 nan 0.000 0.414 24 R N 4.043 124.542 120.500 -0.003 0.000 2.404 24 R HA 0.540 4.880 4.340 -0.000 0.000 0.291 24 R C -2.188 174.118 176.300 0.010 0.000 1.025 24 R CA -1.600 54.502 56.100 0.002 0.000 0.991 24 R CB 0.369 30.663 30.300 -0.010 0.000 1.053 24 R HN 0.500 nan 8.270 nan 0.000 0.479 25 P HA 0.045 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 -0.921 62.191 63.100 0.020 0.000 0.777 25 P CB 0.066 31.775 31.700 0.014 0.000 0.875 26 P HA -0.067 nan 4.420 nan 0.000 0.250 26 P C 0.764 178.038 177.300 -0.044 0.000 1.198 26 P CA 0.438 63.540 63.100 0.003 0.000 1.118 26 P CB -0.128 31.587 31.700 0.024 0.000 1.208 27 V N 1.992 121.852 119.914 -0.089 0.000 2.407 27 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 27 V C 0.690 176.507 176.094 -0.462 0.000 1.055 27 V CA 1.533 63.676 62.300 -0.261 0.000 1.049 27 V CB -1.002 30.667 31.823 -0.257 0.000 0.662 27 V HN 0.594 nan 8.190 nan 0.000 0.455 28 H N -1.847 117.236 119.070 0.022 0.000 2.954 28 H HA 0.338 4.894 4.556 -0.000 0.000 0.361 28 H C -0.601 174.742 175.328 0.024 0.000 1.122 28 H CA -0.606 55.455 56.048 0.022 0.000 1.217 28 H CB 1.234 31.009 29.762 0.022 0.000 1.776 28 H HN 0.167 nan 8.280 nan 0.000 0.533 29 E N 3.245 123.535 120.200 0.151 0.000 2.346 29 E HA 0.058 4.408 4.350 -0.000 0.000 0.317 29 E C -0.452 176.197 176.600 0.082 0.000 1.404 29 E CA -0.175 56.280 56.400 0.092 0.000 1.534 29 E CB 0.342 30.083 29.700 0.068 0.000 1.309 29 E HN 0.308 nan 8.360 nan 0.000 0.499 30 M N 1.902 121.556 119.600 0.091 0.000 2.188 30 M HA 0.087 4.567 4.480 -0.000 0.000 0.357 30 M C 0.005 176.336 176.300 0.052 0.000 1.204 30 M CA -0.470 54.867 55.300 0.061 0.000 1.095 30 M CB 0.857 33.495 32.600 0.062 0.000 1.604 30 M HN 0.078 nan 8.290 nan 0.000 0.464 31 D N 3.091 123.514 120.400 0.039 0.000 2.455 31 D HA -0.049 4.591 4.640 -0.000 0.000 0.241 31 D C 0.411 176.733 176.300 0.037 0.000 1.138 31 D CA 0.309 54.331 54.000 0.036 0.000 0.877 31 D CB 0.762 41.579 40.800 0.028 0.000 1.187 31 D HN 0.741 nan 8.370 nan 0.000 0.451 32 N N 2.817 121.539 118.700 0.038 0.000 2.132 32 N HA -0.225 4.514 4.740 -0.000 0.000 0.191 32 N C 1.289 176.817 175.510 0.030 0.000 1.015 32 N CA 1.453 54.525 53.050 0.037 0.000 0.864 32 N CB -0.016 38.491 38.487 0.033 0.000 1.006 32 N HN 0.585 nan 8.380 nan 0.000 0.430 33 E N -0.537 119.678 120.200 0.026 0.000 2.085 33 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 33 E C 1.605 178.219 176.600 0.023 0.000 0.994 33 E CA 1.567 57.980 56.400 0.022 0.000 0.801 33 E CB -0.186 29.530 29.700 0.026 0.000 0.743 33 E HN 0.402 nan 8.360 nan 0.000 0.453 34 T N 0.608 115.178 114.554 0.027 0.000 2.777 34 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 34 T C 1.779 176.501 174.700 0.038 0.000 1.040 34 T CA 0.766 62.883 62.100 0.027 0.000 1.141 34 T CB -0.084 68.798 68.868 0.023 0.000 0.868 34 T HN 0.107 nan 8.240 nan 0.000 0.444 35 R N 1.115 121.644 120.500 0.048 0.000 2.083 35 R HA -0.038 4.302 4.340 -0.000 0.000 0.237 35 R C 2.588 178.929 176.300 0.068 0.000 1.137 35 R CA 1.276 57.417 56.100 0.069 0.000 0.951 35 R CB -0.172 30.173 30.300 0.075 0.000 0.851 35 R HN 0.371 nan 8.270 nan 0.000 0.434 36 K N 0.327 120.750 120.400 0.037 0.000 2.063 36 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 36 K C 2.316 178.913 176.600 -0.004 0.000 1.048 36 K CA 1.936 58.222 56.287 -0.001 0.000 0.928 36 K CB -0.147 32.315 32.500 -0.064 0.000 0.713 36 K HN 0.230 nan 8.250 nan 0.000 0.442 37 S N 1.426 117.132 115.700 0.010 0.000 2.368 37 S HA -0.106 4.364 4.470 -0.000 0.000 0.224 37 S C 2.102 176.709 174.600 0.011 0.000 1.029 37 S CA 0.828 59.037 58.200 0.014 0.000 0.988 37 S CB -0.618 62.593 63.200 0.018 0.000 0.838 37 S HN 0.168 nan 8.310 nan 0.000 0.462 38 L N 0.873 122.113 121.223 0.028 0.000 2.017 38 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 38 L C 2.694 179.623 176.870 0.098 0.000 1.073 38 L CA 1.403 56.258 54.840 0.025 0.000 0.745 38 L CB -0.637 41.472 42.059 0.083 0.000 0.894 38 L HN 0.298 nan 8.230 nan 0.000 0.432 39 I N -0.120 120.556 120.570 0.178 0.000 2.179 39 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 39 I C 2.849 179.065 176.117 0.166 0.000 1.088 39 I CA 1.177 62.628 61.300 0.251 0.000 1.357 39 I CB -0.518 37.620 38.000 0.230 0.000 1.051 39 I HN 0.219 nan 8.210 nan 0.000 0.409 40 A N 1.118 123.979 122.820 0.070 0.000 1.892 40 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 40 A C 2.446 180.050 177.584 0.032 0.000 1.188 40 A CA 2.152 54.209 52.037 0.033 0.000 0.631 40 A CB -1.553 17.455 19.000 0.013 0.000 0.822 40 A HN 0.475 nan 8.150 nan 0.000 0.447 41 G N -1.161 107.633 108.800 -0.011 0.000 2.459 41 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.217 41 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.217 41 G C 1.498 176.363 174.900 -0.060 0.000 1.183 41 G CA 1.181 46.238 45.100 -0.072 0.000 0.776 41 G HN 0.679 nan 8.290 nan 0.000 0.552 42 H N -0.237 118.857 119.070 0.041 0.000 2.352 42 H HA -0.047 4.509 4.556 -0.000 0.000 0.299 42 H C 2.798 178.153 175.328 0.046 0.000 1.097 42 H CA 1.513 57.587 56.048 0.044 0.000 1.311 42 H CB -0.190 29.606 29.762 0.057 0.000 1.377 42 H HN 0.203 nan 8.280 nan 0.000 0.504 43 M N 0.187 119.890 119.600 0.171 0.000 2.117 43 M HA -0.113 4.367 4.480 -0.000 0.000 0.262 43 M C 2.359 178.698 176.300 0.066 0.000 1.065 43 M CA 1.149 56.514 55.300 0.107 0.000 1.114 43 M CB -1.244 31.399 32.600 0.072 0.000 1.361 43 M HN 0.156 nan 8.290 nan 0.000 0.408 44 T N 0.563 115.145 114.554 0.047 0.000 2.684 44 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 44 T C 1.766 176.484 174.700 0.031 0.000 1.036 44 T CA 1.331 63.448 62.100 0.029 0.000 1.148 44 T CB -0.154 68.722 68.868 0.015 0.000 0.863 44 T HN 0.317 nan 8.240 nan 0.000 0.436 45 E N 0.856 121.078 120.200 0.038 0.000 2.038 45 E HA -0.087 4.263 4.350 -0.000 0.000 0.195 45 E C 2.315 178.943 176.600 0.047 0.000 1.000 45 E CA 0.962 57.386 56.400 0.041 0.000 0.803 45 E CB -0.527 29.209 29.700 0.059 0.000 0.750 45 E HN 0.507 nan 8.360 nan 0.000 0.448 46 I N 0.732 121.339 120.570 0.062 0.000 2.118 46 I HA -0.328 3.842 4.170 -0.000 0.000 0.241 46 I C 2.674 178.815 176.117 0.040 0.000 1.070 46 I CA 1.297 62.630 61.300 0.054 0.000 1.327 46 I CB -0.310 37.731 38.000 0.067 0.000 1.034 46 I HN 0.113 nan 8.210 nan 0.000 0.405 47 M N -0.356 119.266 119.600 0.037 0.000 2.149 47 M HA -0.267 4.213 4.480 -0.000 0.000 0.261 47 M C 2.307 178.620 176.300 0.021 0.000 1.064 47 M CA 1.812 57.128 55.300 0.026 0.000 1.102 47 M CB -0.447 32.166 32.600 0.022 0.000 1.369 47 M HN 0.273 nan 8.290 nan 0.000 0.408 48 Q N 0.270 120.083 119.800 0.022 0.000 2.079 48 Q HA -0.112 4.228 4.340 -0.000 0.000 0.200 48 Q C 2.052 178.062 176.000 0.017 0.000 0.974 48 Q CA 1.170 56.983 55.803 0.017 0.000 0.840 48 Q CB -0.197 28.551 28.738 0.016 0.000 0.898 48 Q HN 0.535 nan 8.270 nan 0.000 0.430 49 L N 0.251 121.487 121.223 0.022 0.000 2.275 49 L HA -0.144 4.196 4.340 -0.000 0.000 0.215 49 L C 1.804 178.685 176.870 0.018 0.000 1.119 49 L CA 0.685 55.537 54.840 0.020 0.000 0.790 49 L CB -0.105 41.968 42.059 0.024 0.000 0.919 49 L HN 0.231 nan 8.230 nan 0.000 0.443 50 L N -0.564 120.671 121.223 0.020 0.000 2.591 50 L HA 0.091 4.431 4.340 -0.000 0.000 0.228 50 L C 0.359 177.237 176.870 0.014 0.000 1.133 50 L CA -0.119 54.731 54.840 0.018 0.000 0.880 50 L CB -0.238 41.834 42.059 0.020 0.000 1.033 50 L HN 0.340 nan 8.230 nan 0.000 0.450 51 N N 0.280 118.988 118.700 0.013 0.000 2.747 51 N HA -0.167 4.573 4.740 -0.000 0.000 0.249 51 N C -0.290 175.225 175.510 0.009 0.000 1.107 51 N CA 0.748 53.804 53.050 0.010 0.000 0.707 51 N CB -1.680 36.813 38.487 0.009 0.000 1.054 51 N HN 0.302 nan 8.380 nan 0.000 0.555 52 L N 0.491 121.720 121.223 0.010 0.000 2.371 52 L HA 0.223 4.563 4.340 -0.000 0.000 0.272 52 L C 0.925 177.798 176.870 0.006 0.000 1.124 52 L CA -0.450 54.394 54.840 0.008 0.000 0.816 52 L CB 0.633 42.697 42.059 0.009 0.000 1.129 52 L HN -0.070 nan 8.230 nan 0.000 0.448 53 D N 2.988 123.390 120.400 0.004 0.000 2.483 53 D HA 0.132 4.772 4.640 -0.000 0.000 0.220 53 D C 0.964 177.265 176.300 0.001 0.000 1.173 53 D CA -0.024 53.977 54.000 0.002 0.000 0.964 53 D CB 0.501 41.302 40.800 0.001 0.000 1.046 53 D HN 0.392 nan 8.370 nan 0.000 0.517 54 L N 2.336 123.560 121.223 0.002 0.000 2.642 54 L HA -0.084 4.256 4.340 -0.000 0.000 0.236 54 L C 2.086 178.955 176.870 -0.002 0.000 1.169 54 L CA 0.606 55.447 54.840 0.001 0.000 0.851 54 L CB -0.229 41.832 42.059 0.004 0.000 0.968 54 L HN 0.419 nan 8.230 nan 0.000 0.453 55 A N -0.882 121.936 122.820 -0.002 0.000 2.072 55 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 55 A C 0.873 178.453 177.584 -0.006 0.000 1.156 55 A CA 0.110 52.145 52.037 -0.004 0.000 0.701 55 A CB -0.281 18.716 19.000 -0.004 0.000 0.816 55 A HN 0.372 nan 8.150 nan 0.000 0.458 56 D N 0.444 120.841 120.400 -0.005 0.000 2.424 56 D HA 0.119 4.759 4.640 -0.000 0.000 0.244 56 D C 0.917 177.211 176.300 -0.009 0.000 1.134 56 D CA 0.424 54.420 54.000 -0.007 0.000 0.881 56 D CB 0.727 41.524 40.800 -0.006 0.000 1.191 56 D HN 0.332 nan 8.370 nan 0.000 0.445 57 D N 1.587 121.981 120.400 -0.011 0.000 2.190 57 D HA -0.237 4.403 4.640 -0.000 0.000 0.200 57 D C 1.580 177.871 176.300 -0.015 0.000 0.992 57 D CA 1.282 55.273 54.000 -0.014 0.000 0.854 57 D CB -0.571 40.221 40.800 -0.014 0.000 0.936 57 D HN 0.257 nan 8.370 nan 0.000 0.462 58 S N -1.239 114.453 115.700 -0.012 0.000 2.428 58 S HA 0.097 4.567 4.470 -0.000 0.000 0.230 58 S C 1.798 176.391 174.600 -0.012 0.000 1.014 58 S CA 0.208 58.401 58.200 -0.013 0.000 0.957 58 S CB -0.145 63.048 63.200 -0.012 0.000 0.784 58 S HN 0.305 nan 8.310 nan 0.000 0.499 59 L N 0.150 121.367 121.223 -0.009 0.000 2.515 59 L HA 0.256 4.596 4.340 -0.000 0.000 0.223 59 L C 2.280 179.148 176.870 -0.005 0.000 1.079 59 L CA 0.192 55.028 54.840 -0.007 0.000 0.857 59 L CB -0.344 41.712 42.059 -0.003 0.000 1.050 59 L HN 0.365 nan 8.230 nan 0.000 0.476 60 M N 0.315 119.911 119.600 -0.007 0.000 2.113 60 M HA -0.290 4.190 4.480 -0.000 0.000 0.255 60 M C 1.768 178.065 176.300 -0.004 0.000 1.073 60 M CA 2.009 57.304 55.300 -0.008 0.000 1.091 60 M CB 0.040 32.631 32.600 -0.015 0.000 1.309 60 M HN 0.129 nan 8.290 nan 0.000 0.407 61 E N -0.713 119.482 120.200 -0.009 0.000 2.481 61 E HA -0.021 4.329 4.350 -0.000 0.000 0.195 61 E C 1.783 178.402 176.600 0.031 0.000 1.047 61 E CA 0.873 57.273 56.400 0.001 0.000 0.867 61 E CB -0.350 29.333 29.700 -0.028 0.000 0.858 61 E HN 0.566 nan 8.360 nan 0.000 0.513 62 T N 1.616 116.176 114.554 0.010 0.000 2.624 62 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 62 T C -0.841 173.857 174.700 -0.004 0.000 1.041 62 T CA 1.709 63.807 62.100 -0.003 0.000 1.159 62 T CB -1.166 67.694 68.868 -0.012 0.000 0.863 62 T HN 0.179 nan 8.240 nan 0.000 0.434 63 P HA -0.136 nan 4.420 nan 0.000 0.216 63 P C 1.422 178.727 177.300 0.008 0.000 1.150 63 P CA 1.040 64.145 63.100 0.009 0.000 0.837 63 P CB -0.139 31.579 31.700 0.029 0.000 0.786 64 H N 0.129 119.176 119.070 -0.039 0.000 2.357 64 H HA -0.006 4.550 4.556 -0.000 0.000 0.301 64 H C 1.956 177.247 175.328 -0.062 0.000 1.082 64 H CA 1.467 57.492 56.048 -0.038 0.000 1.342 64 H CB 0.021 29.766 29.762 -0.029 0.000 1.389 64 H HN -0.007 nan 8.280 nan 0.000 0.511 65 R N -0.103 120.435 120.500 0.062 0.000 2.081 65 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 65 R C 2.709 178.912 176.300 -0.162 0.000 1.131 65 R CA 1.504 57.592 56.100 -0.021 0.000 0.960 65 R CB -0.046 30.246 30.300 -0.014 0.000 0.856 65 R HN 0.345 nan 8.270 nan 0.000 0.436 66 I N 0.357 120.801 120.570 -0.211 0.000 2.315 66 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 66 I C 2.582 178.401 176.117 -0.496 0.000 1.117 66 I CA 0.945 61.992 61.300 -0.421 0.000 1.404 66 I CB -0.410 37.353 38.000 -0.395 0.000 1.071 66 I HN 0.184 nan 8.210 nan 0.000 0.419 67 A N 1.116 123.774 122.820 -0.269 0.000 1.858 67 A HA -0.274 4.046 4.320 -0.000 0.000 0.216 67 A C 2.418 179.910 177.584 -0.153 0.000 1.190 67 A CA 2.017 53.963 52.037 -0.151 0.000 0.617 67 A CB -0.597 18.316 19.000 -0.144 0.000 0.827 67 A HN 0.340 nan 8.150 nan 0.000 0.443 68 K N -0.897 119.358 120.400 -0.242 0.000 2.063 68 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 68 K C 2.145 178.669 176.600 -0.126 0.000 1.048 68 K CA 1.794 57.972 56.287 -0.182 0.000 0.928 68 K CB -0.257 32.132 32.500 -0.185 0.000 0.713 68 K HN 0.554 nan 8.250 nan 0.000 0.442 69 M N -0.161 119.329 119.600 -0.184 0.000 2.086 69 M HA -0.205 4.275 4.480 -0.000 0.000 0.261 69 M C 1.623 177.843 176.300 -0.133 0.000 1.067 69 M CA 1.582 56.766 55.300 -0.194 0.000 1.116 69 M CB -0.148 32.281 32.600 -0.285 0.000 1.348 69 M HN 0.125 nan 8.290 nan 0.000 0.407 70 Y N -0.024 120.172 120.300 -0.175 0.000 2.114 70 Y HA -0.176 4.374 4.550 -0.000 0.000 0.284 70 Y C 2.524 178.422 175.900 -0.003 0.000 1.143 70 Y CA 1.366 59.379 58.100 -0.145 0.000 1.135 70 Y CB -1.425 37.079 38.460 0.073 0.000 0.980 70 Y HN 0.066 nan 8.280 nan 0.000 0.499 71 V N 0.196 120.224 119.914 0.189 0.000 2.255 71 V HA -0.207 3.913 4.120 -0.000 0.000 0.243 71 V C 1.637 177.765 176.094 0.056 0.000 1.038 71 V CA 2.225 64.597 62.300 0.120 0.000 1.008 71 V CB -0.482 31.390 31.823 0.081 0.000 0.645 71 V HN 0.288 nan 8.190 nan 0.000 0.449 72 D N -1.218 119.188 120.400 0.009 0.000 2.354 72 D HA 0.045 4.685 4.640 -0.000 0.000 0.209 72 D C 1.628 177.907 176.300 -0.034 0.000 1.015 72 D CA 0.423 54.417 54.000 -0.010 0.000 0.867 72 D CB 0.560 41.349 40.800 -0.019 0.000 0.933 72 D HN 0.595 nan 8.370 nan 0.000 0.520 73 E N 0.364 120.525 120.200 -0.065 0.000 2.831 73 E HA 0.155 4.505 4.350 -0.000 0.000 0.254 73 E C 2.084 178.596 176.600 -0.146 0.000 1.015 73 E CA -0.280 56.059 56.400 -0.100 0.000 1.016 73 E CB 0.047 29.678 29.700 -0.115 0.000 2.665 73 E HN 0.052 nan 8.360 nan 0.000 0.583 74 I N -0.600 119.816 120.570 -0.256 0.000 2.657 74 I HA -0.126 4.044 4.170 -0.000 0.000 0.261 74 I C 0.757 176.693 176.117 -0.302 0.000 1.212 74 I CA 1.351 62.433 61.300 -0.363 0.000 1.453 74 I CB -0.098 37.569 38.000 -0.556 0.000 1.092 74 I HN 0.001 nan 8.210 nan 0.000 0.452 75 F N 1.390 121.271 119.950 -0.114 0.000 2.698 75 F HA 0.273 4.800 4.527 0.000 0.000 0.304 75 F C 2.294 177.985 175.800 -0.183 0.000 1.108 75 F CA -0.543 57.353 58.000 -0.173 0.000 1.263 75 F CB -0.646 38.251 39.000 -0.170 0.000 1.013 75 F HN 0.126 nan 8.300 nan 0.000 0.532 76 S N -0.525 115.161 115.700 -0.023 0.000 2.419 76 S HA -0.156 4.314 4.470 -0.000 0.000 0.235 76 S C 2.324 176.801 174.600 -0.205 0.000 1.019 76 S CA 1.349 59.506 58.200 -0.071 0.000 0.982 76 S CB -0.967 62.197 63.200 -0.059 0.000 0.789 76 S HN 0.388 nan 8.310 nan 0.000 0.490 77 G N 1.168 109.726 108.800 -0.404 0.000 2.625 77 G HA2 0.095 4.055 3.960 -0.000 0.000 0.214 77 G HA3 0.095 4.055 3.960 -0.000 0.000 0.214 77 G C 1.245 175.590 174.900 -0.924 0.000 1.132 77 G CA 0.416 44.894 45.100 -1.037 0.000 0.782 77 G HN 0.543 nan 8.290 nan 0.000 0.538 78 L N -0.200 120.774 121.223 -0.415 0.000 2.217 78 L HA 0.098 4.438 4.340 -0.000 0.000 0.211 78 L C 0.698 177.470 176.870 -0.163 0.000 1.107 78 L CA 0.282 54.961 54.840 -0.269 0.000 0.783 78 L CB 0.010 41.975 42.059 -0.158 0.000 0.919 78 L HN 0.084 nan 8.230 nan 0.000 0.442 79 D N -1.330 119.004 120.400 -0.109 0.000 2.329 79 D HA 0.047 4.687 4.640 -0.000 0.000 0.232 79 D C 0.469 176.857 176.300 0.146 0.000 1.088 79 D CA -0.381 53.642 54.000 0.039 0.000 0.835 79 D CB 0.848 41.679 40.800 0.051 0.000 1.078 79 D HN -0.015 nan 8.370 nan 0.000 0.495 80 Y N 2.403 122.818 120.300 0.192 0.000 2.680 80 Y HA -0.009 4.541 4.550 -0.000 0.000 0.303 80 Y C 2.189 178.182 175.900 0.156 0.000 1.166 80 Y CA 0.801 59.048 58.100 0.244 0.000 1.344 80 Y CB 0.028 38.522 38.460 0.056 0.000 1.002 80 Y HN 0.609 nan 8.280 nan 0.000 0.537 81 A N -0.235 122.722 122.820 0.228 0.000 2.119 81 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 81 A C 1.670 179.337 177.584 0.138 0.000 1.153 81 A CA 1.161 53.288 52.037 0.150 0.000 0.692 81 A CB -0.234 18.830 19.000 0.107 0.000 0.799 81 A HN 0.357 nan 8.150 nan 0.000 0.458 82 N N -1.104 117.707 118.700 0.184 0.000 2.230 82 N HA 0.120 4.860 4.740 -0.000 0.000 0.202 82 N C -0.370 175.211 175.510 0.118 0.000 1.119 82 N CA -0.207 52.942 53.050 0.165 0.000 0.851 82 N CB -0.014 38.576 38.487 0.172 0.000 0.990 82 N HN 0.455 nan 8.380 nan 0.000 0.497 83 F N 4.540 124.356 119.950 -0.222 0.000 2.572 83 F HA 0.134 4.661 4.527 -0.000 0.000 0.370 83 F C -1.524 174.054 175.800 -0.371 0.000 1.103 83 F CA -1.715 55.825 58.000 -0.766 0.000 1.286 83 F CB 0.440 39.093 39.000 -0.577 0.000 1.105 83 F HN 0.012 nan 8.300 nan 0.000 0.583 84 P HA -0.001 nan 4.420 nan 0.000 0.269 84 P C -1.471 175.700 177.300 -0.216 0.000 1.209 84 P CA -0.199 62.633 63.100 -0.447 0.000 0.776 84 P CB 0.510 31.903 31.700 -0.511 0.000 0.876 85 K N 2.895 123.240 120.400 -0.092 0.000 2.338 85 K HA 0.248 4.568 4.320 -0.000 0.000 0.290 85 K C 0.328 176.912 176.600 -0.026 0.000 1.069 85 K CA -0.445 55.833 56.287 -0.014 0.000 0.941 85 K CB 0.158 32.654 32.500 -0.007 0.000 1.023 85 K HN 0.363 nan 8.250 nan 0.000 0.477 86 I N 3.330 123.911 120.570 0.018 0.000 2.474 86 I HA 0.083 4.253 4.170 -0.000 0.000 0.287 86 I C 0.887 177.012 176.117 0.014 0.000 1.048 86 I CA -0.063 61.245 61.300 0.013 0.000 1.383 86 I CB 0.761 38.802 38.000 0.068 0.000 1.412 86 I HN 0.647 nan 8.210 nan 0.000 0.531 87 T N 5.280 119.836 114.554 0.003 0.000 2.893 87 T HA 0.840 5.190 4.350 -0.000 0.000 0.293 87 T C -0.700 174.007 174.700 0.012 0.000 1.027 87 T CA -0.756 61.350 62.100 0.010 0.000 0.988 87 T CB 1.946 70.818 68.868 0.007 0.000 1.043 87 T HN 0.349 nan 8.240 nan 0.000 0.461 88 L N 2.587 123.822 121.223 0.020 0.000 2.376 88 L HA 0.784 5.124 4.340 -0.000 0.000 0.258 88 L C -0.663 176.227 176.870 0.033 0.000 1.013 88 L CA -1.370 53.487 54.840 0.029 0.000 0.822 88 L CB 2.306 44.383 42.059 0.031 0.000 1.388 88 L HN 0.867 nan 8.230 nan 0.000 0.413 89 I N -2.638 117.957 120.570 0.043 0.000 2.934 89 I HA 0.540 4.710 4.170 -0.000 0.000 0.306 89 I C -0.482 175.661 176.117 0.044 0.000 1.110 89 I CA -0.811 60.512 61.300 0.038 0.000 1.019 89 I CB 2.036 40.057 38.000 0.036 0.000 1.227 89 I HN 0.584 nan 8.210 nan 0.000 0.434 90 E N 2.696 122.917 120.200 0.035 0.000 2.415 90 E HA -0.061 4.289 4.350 -0.000 0.000 0.263 90 E C -0.070 176.552 176.600 0.036 0.000 0.995 90 E CA -0.120 56.300 56.400 0.034 0.000 0.915 90 E CB 0.538 30.253 29.700 0.025 0.000 0.951 90 E HN 0.625 nan 8.360 nan 0.000 0.449 91 N N 4.156 122.880 118.700 0.040 0.000 3.167 91 N HA -0.037 4.703 4.740 -0.000 0.000 0.318 91 N C 0.149 175.673 175.510 0.024 0.000 1.268 91 N CA 0.334 53.405 53.050 0.036 0.000 1.197 91 N CB 0.034 38.545 38.487 0.040 0.000 1.464 91 N HN 0.406 nan 8.380 nan 0.000 0.555 92 K N 0.024 120.437 120.400 0.022 0.000 2.280 92 K HA -0.096 4.224 4.320 -0.000 0.000 0.202 92 K C 1.232 177.840 176.600 0.012 0.000 1.047 92 K CA 1.123 57.420 56.287 0.016 0.000 0.942 92 K CB 0.052 32.562 32.500 0.015 0.000 0.739 92 K HN 0.333 nan 8.250 nan 0.000 0.457 93 M N 0.823 120.431 119.600 0.014 0.000 2.460 93 M HA -0.038 4.442 4.480 -0.000 0.000 0.263 93 M C 0.056 176.358 176.300 0.004 0.000 1.071 93 M CA 1.089 56.395 55.300 0.009 0.000 1.096 93 M CB -0.364 32.242 32.600 0.010 0.000 1.408 93 M HN -0.046 nan 8.290 nan 0.000 0.463 94 K N -0.129 120.274 120.400 0.005 0.000 3.096 94 K HA -0.125 4.195 4.320 -0.000 0.000 0.266 94 K C -0.991 175.603 176.600 -0.009 0.000 1.043 94 K CA -0.095 56.191 56.287 -0.000 0.000 0.758 94 K CB -2.403 30.097 32.500 -0.001 0.000 1.260 94 K HN 0.195 nan 8.250 nan 0.000 0.481 95 V N 2.376 122.281 119.914 -0.014 0.000 2.470 95 V HA 0.013 4.133 4.120 -0.000 0.000 0.276 95 V C 1.049 177.116 176.094 -0.046 0.000 1.040 95 V CA 0.560 62.841 62.300 -0.032 0.000 1.008 95 V CB 0.929 32.725 31.823 -0.044 0.000 0.990 95 V HN 0.388 nan 8.190 nan 0.000 0.477 96 D N 2.735 123.107 120.400 -0.046 0.000 2.720 96 D HA 0.200 4.840 4.640 -0.000 0.000 0.285 96 D C 0.084 176.346 176.300 -0.064 0.000 1.359 96 D CA -0.312 53.657 54.000 -0.052 0.000 0.818 96 D CB 0.662 41.439 40.800 -0.038 0.000 1.108 96 D HN 0.404 nan 8.370 nan 0.000 0.474 97 E N 0.931 121.089 120.200 -0.070 0.000 2.312 97 E HA 0.315 4.665 4.350 -0.000 0.000 0.267 97 E C 0.424 176.976 176.600 -0.080 0.000 0.894 97 E CA -0.795 55.569 56.400 -0.060 0.000 0.773 97 E CB 2.533 32.212 29.700 -0.035 0.000 1.241 97 E HN 0.288 nan 8.360 nan 0.000 0.432 98 M N -0.215 119.366 119.600 -0.032 0.000 2.245 98 M HA 0.315 4.795 4.480 -0.000 0.000 0.344 98 M C -0.496 175.789 176.300 -0.026 0.000 1.170 98 M CA -0.262 55.042 55.300 0.007 0.000 1.135 98 M CB 0.295 33.039 32.600 0.239 0.000 1.574 98 M HN -0.042 nan 8.290 nan 0.000 0.452 99 V N 3.143 122.991 119.914 -0.111 0.000 2.384 99 V HA 0.437 4.557 4.120 -0.000 0.000 0.287 99 V C -0.170 175.989 176.094 0.109 0.000 1.020 99 V CA -0.414 61.865 62.300 -0.035 0.000 0.850 99 V CB 1.736 33.498 31.823 -0.101 0.000 0.987 99 V HN 1.032 nan 8.190 nan 0.000 0.436 100 T N 4.399 119.024 114.554 0.118 0.000 2.792 100 T HA 0.557 4.907 4.350 -0.000 0.000 0.280 100 T C -0.454 174.308 174.700 0.104 0.000 0.990 100 T CA -0.445 61.738 62.100 0.138 0.000 0.960 100 T CB 1.724 70.665 68.868 0.122 0.000 0.939 100 T HN 0.292 nan 8.240 nan 0.000 0.439 101 V N 5.218 125.196 119.914 0.106 0.000 2.334 101 V HA 0.465 4.585 4.120 -0.000 0.000 0.281 101 V C 0.379 176.501 176.094 0.046 0.000 1.016 101 V CA -0.911 61.432 62.300 0.071 0.000 0.832 101 V CB 0.754 32.619 31.823 0.070 0.000 0.999 101 V HN 0.813 nan 8.190 nan 0.000 0.439 102 R N 2.555 123.066 120.500 0.019 0.000 2.720 102 R HA 0.613 4.953 4.340 -0.000 0.000 0.272 102 R C -0.717 175.579 176.300 -0.007 0.000 0.991 102 R CA -0.731 55.361 56.100 -0.013 0.000 1.010 102 R CB 0.921 31.191 30.300 -0.051 0.000 1.141 102 R HN 0.531 nan 8.270 nan 0.000 0.494 103 D N 0.676 121.063 120.400 -0.021 0.000 2.699 103 D HA -0.156 4.484 4.640 -0.000 0.000 0.239 103 D C -0.467 175.831 176.300 -0.003 0.000 1.136 103 D CA 0.933 54.924 54.000 -0.016 0.000 0.668 103 D CB -1.045 39.747 40.800 -0.013 0.000 1.060 103 D HN 0.522 nan 8.370 nan 0.000 0.429 104 I N 0.865 121.436 120.570 0.002 0.000 2.452 104 I HA -0.022 4.148 4.170 -0.000 0.000 0.287 104 I C 1.248 177.367 176.117 0.004 0.000 1.079 104 I CA 0.144 61.449 61.300 0.007 0.000 1.387 104 I CB 0.730 38.740 38.000 0.015 0.000 1.404 104 I HN -0.182 nan 8.210 nan 0.000 0.522 105 T N 8.028 122.583 114.554 0.002 0.000 2.871 105 T HA 0.173 4.523 4.350 -0.000 0.000 0.296 105 T C -0.253 174.447 174.700 -0.000 0.000 0.998 105 T CA 0.262 62.362 62.100 -0.000 0.000 1.162 105 T CB 0.071 68.937 68.868 -0.003 0.000 0.947 105 T HN 0.332 nan 8.240 nan 0.000 0.536 106 L N 4.900 126.123 121.223 -0.000 0.000 2.406 106 L HA 0.594 4.934 4.340 -0.000 0.000 0.272 106 L C -0.212 176.653 176.870 -0.008 0.000 0.980 106 L CA -0.544 54.295 54.840 -0.001 0.000 0.831 106 L CB 1.678 43.740 42.059 0.006 0.000 1.253 106 L HN 0.721 nan 8.230 nan 0.000 0.406 107 T N 0.657 115.202 114.554 -0.016 0.000 2.815 107 T HA 0.653 5.003 4.350 -0.000 0.000 0.289 107 T C -0.484 174.197 174.700 -0.033 0.000 1.000 107 T CA -0.541 61.545 62.100 -0.024 0.000 0.958 107 T CB 1.684 70.533 68.868 -0.033 0.000 0.944 107 T HN 0.500 nan 8.240 nan 0.000 0.442 108 S N 1.671 117.350 115.700 -0.035 0.000 2.806 108 S HA 0.858 5.328 4.470 -0.000 0.000 0.306 108 S C -1.062 173.522 174.600 -0.026 0.000 1.167 108 S CA -0.606 57.575 58.200 -0.032 0.000 0.847 108 S CB 1.844 65.025 63.200 -0.033 0.000 1.216 108 S HN 0.872 nan 8.310 nan 0.000 0.532 109 T N 1.534 116.089 114.554 0.002 0.000 2.928 109 T HA 0.424 4.774 4.350 -0.000 0.000 0.296 109 T C -0.189 174.539 174.700 0.047 0.000 1.000 109 T CA -0.552 61.566 62.100 0.030 0.000 0.989 109 T CB 0.203 69.101 68.868 0.049 0.000 1.005 109 T HN 0.933 nan 8.240 nan 0.000 0.442 110 C N 2.623 121.983 119.300 0.100 0.000 2.644 110 C HA 0.415 4.875 4.460 -0.000 0.000 0.417 110 C C 1.795 176.909 174.990 0.207 0.000 1.304 110 C CA -0.538 58.574 59.018 0.157 0.000 2.035 110 C CB -0.282 27.610 27.740 0.254 0.000 2.673 110 C HN 1.076 nan 8.230 nan 0.000 0.602 111 E N 1.977 122.284 120.200 0.177 0.000 2.371 111 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 111 E C 1.707 178.477 176.600 0.284 0.000 1.012 111 E CA 1.081 57.643 56.400 0.269 0.000 0.860 111 E CB -0.125 29.650 29.700 0.126 0.000 0.811 111 E HN 0.861 nan 8.360 nan 0.000 0.502 112 S N 0.758 116.560 115.700 0.171 0.000 2.368 112 S HA -0.157 4.313 4.470 -0.000 0.000 0.224 112 S C 1.266 175.754 174.600 -0.186 0.000 1.029 112 S CA 1.268 59.455 58.200 -0.022 0.000 0.988 112 S CB -0.406 62.794 63.200 -0.000 0.000 0.838 112 S HN 0.472 nan 8.310 nan 0.000 0.462 113 H N -1.299 117.888 119.070 0.195 0.000 3.233 113 H HA 0.423 4.979 4.556 -0.000 0.000 0.263 113 H C -0.723 174.794 175.328 0.315 0.000 1.168 113 H CA -0.413 55.738 56.048 0.173 0.000 1.159 113 H CB 0.356 30.205 29.762 0.144 0.000 1.593 113 H HN 0.180 nan 8.280 nan 0.000 0.580 114 F N 0.633 120.695 119.950 0.187 0.000 3.039 114 F HA -0.202 4.325 4.527 -0.000 0.000 0.287 114 F C -0.562 175.353 175.800 0.192 0.000 0.956 114 F CA -0.058 58.059 58.000 0.196 0.000 0.971 114 F CB -1.988 37.120 39.000 0.180 0.000 0.943 114 F HN -0.079 nan 8.300 nan 0.000 0.766 115 V N -0.619 119.490 119.914 0.325 0.000 2.815 115 V HA 0.454 4.574 4.120 -0.000 0.000 0.314 115 V C 0.789 176.977 176.094 0.157 0.000 1.064 115 V CA -1.029 61.402 62.300 0.219 0.000 0.952 115 V CB 2.165 34.115 31.823 0.213 0.000 1.020 115 V HN 0.204 nan 8.190 nan 0.000 0.439 116 T N 4.601 119.224 114.554 0.114 0.000 2.923 116 T HA 0.200 4.550 4.350 -0.000 0.000 0.304 116 T C -0.179 174.618 174.700 0.162 0.000 1.044 116 T CA 0.878 63.036 62.100 0.097 0.000 1.141 116 T CB -0.229 68.642 68.868 0.006 0.000 1.023 116 T HN 0.378 nan 8.240 nan 0.000 0.533 117 I N 2.748 123.346 120.570 0.046 0.000 2.439 117 I HA 0.273 4.443 4.170 -0.000 0.000 0.285 117 I C -0.528 175.582 176.117 -0.011 0.000 1.021 117 I CA -0.773 60.471 61.300 -0.092 0.000 1.091 117 I CB 1.892 39.732 38.000 -0.266 0.000 1.242 117 I HN 0.565 nan 8.210 nan 0.000 0.439 118 D N 5.156 125.584 120.400 0.045 0.000 2.381 118 D HA 0.708 5.348 4.640 -0.000 0.000 0.235 118 D C -0.210 176.098 176.300 0.013 0.000 1.068 118 D CA -0.090 53.950 54.000 0.067 0.000 0.832 118 D CB 1.522 42.435 40.800 0.189 0.000 1.101 118 D HN 0.680 nan 8.370 nan 0.000 0.515 119 G N 2.292 111.093 108.800 0.001 0.000 2.749 119 G HA2 0.591 4.551 3.960 -0.000 0.000 0.300 119 G HA3 0.591 4.551 3.960 -0.000 0.000 0.300 119 G C -1.364 173.536 174.900 -0.002 0.000 1.352 119 G CA -0.856 44.242 45.100 -0.003 0.000 0.789 119 G HN 0.378 nan 8.290 nan 0.000 0.509 120 K N -0.568 119.829 120.400 -0.004 0.000 2.501 120 K HA 0.669 4.989 4.320 -0.000 0.000 0.252 120 K C -0.840 175.759 176.600 -0.002 0.000 0.934 120 K CA -0.618 55.665 56.287 -0.007 0.000 0.797 120 K CB 2.601 35.089 32.500 -0.021 0.000 1.270 120 K HN 0.746 nan 8.250 nan 0.000 0.431 121 A N 1.517 124.341 122.820 0.007 0.000 2.340 121 A HA 0.715 5.035 4.320 -0.000 0.000 0.331 121 A C -0.731 176.865 177.584 0.020 0.000 1.140 121 A CA -0.504 51.545 52.037 0.020 0.000 0.801 121 A CB 1.313 20.333 19.000 0.032 0.000 1.234 121 A HN 0.530 nan 8.150 nan 0.000 0.469 122 T N 1.480 116.058 114.554 0.040 0.000 2.840 122 T HA 0.537 4.887 4.350 -0.000 0.000 0.287 122 T C -0.912 173.887 174.700 0.165 0.000 0.991 122 T CA -0.265 61.865 62.100 0.051 0.000 0.964 122 T CB 1.103 69.938 68.868 -0.055 0.000 0.954 122 T HN 0.475 nan 8.240 nan 0.000 0.438 123 V N 2.615 122.614 119.914 0.141 0.000 2.487 123 V HA 0.885 5.005 4.120 -0.000 0.000 0.298 123 V C -0.136 176.043 176.094 0.142 0.000 1.028 123 V CA -0.749 61.618 62.300 0.112 0.000 0.860 123 V CB 1.566 33.415 31.823 0.044 0.000 0.991 123 V HN 1.075 nan 8.190 nan 0.000 0.427 124 A N 4.730 127.558 122.820 0.014 0.000 2.413 124 A HA 1.051 5.371 4.320 -0.000 0.000 0.307 124 A C -1.373 176.190 177.584 -0.035 0.000 1.087 124 A CA -0.579 51.474 52.037 0.026 0.000 0.750 124 A CB 1.944 20.968 19.000 0.041 0.000 1.296 124 A HN 1.498 nan 8.150 nan 0.000 0.423 125 Y N -1.125 119.199 120.300 0.040 0.000 2.604 125 Y HA 0.703 5.253 4.550 -0.000 0.000 0.331 125 Y C -1.765 174.274 175.900 0.232 0.000 1.158 125 Y CA -1.594 56.596 58.100 0.149 0.000 1.056 125 Y CB 0.562 39.053 38.460 0.052 0.000 1.330 125 Y HN 0.531 nan 8.280 nan 0.000 0.457 126 I N 4.118 124.747 120.570 0.098 0.000 2.312 126 I HA 0.425 4.595 4.170 -0.000 0.000 0.290 126 I C -2.491 173.556 176.117 -0.117 0.000 1.008 126 I CA -2.176 59.060 61.300 -0.106 0.000 1.226 126 I CB 1.701 39.677 38.000 -0.039 0.000 1.371 126 I HN 0.397 nan 8.210 nan 0.000 0.468 127 P HA 0.089 nan 4.420 nan 0.000 0.267 127 P C -0.112 177.209 177.300 0.034 0.000 1.209 127 P CA -0.087 62.990 63.100 -0.039 0.000 0.763 127 P CB 1.136 32.782 31.700 -0.089 0.000 0.816 128 K N 2.617 123.075 120.400 0.097 0.000 2.530 128 K HA 0.039 4.359 4.320 -0.000 0.000 0.218 128 K C 0.664 177.296 176.600 0.053 0.000 1.064 128 K CA 0.387 56.712 56.287 0.062 0.000 1.084 128 K CB -0.044 32.498 32.500 0.071 0.000 1.392 128 K HN 0.215 nan 8.250 nan 0.000 0.465 129 D N 0.307 120.744 120.400 0.060 0.000 2.338 129 D HA 0.024 4.664 4.640 -0.000 0.000 0.208 129 D C 0.231 176.566 176.300 0.059 0.000 0.997 129 D CA 0.373 54.402 54.000 0.048 0.000 0.880 129 D CB 0.713 41.535 40.800 0.038 0.000 0.980 129 D HN 0.257 nan 8.370 nan 0.000 0.509 130 S N -0.532 115.219 115.700 0.085 0.000 2.599 130 S HA 0.639 5.109 4.470 -0.000 0.000 0.294 130 S C -0.569 174.125 174.600 0.157 0.000 1.094 130 S CA -0.815 57.442 58.200 0.094 0.000 0.931 130 S CB 2.726 65.969 63.200 0.072 0.000 1.093 130 S HN -0.183 nan 8.310 nan 0.000 0.488 131 V N 2.291 122.290 119.914 0.142 0.000 2.378 131 V HA 0.442 4.562 4.120 -0.000 0.000 0.288 131 V C -0.113 176.067 176.094 0.144 0.000 1.016 131 V CA -0.710 61.710 62.300 0.200 0.000 0.840 131 V CB 1.189 33.090 31.823 0.131 0.000 0.994 131 V HN 0.939 nan 8.190 nan 0.000 0.431 132 I N 3.606 124.258 120.570 0.137 0.000 2.581 132 I HA 0.532 4.702 4.170 -0.000 0.000 0.288 132 I C 1.151 177.292 176.117 0.039 0.000 1.047 132 I CA 0.057 61.368 61.300 0.018 0.000 1.374 132 I CB 1.086 39.005 38.000 -0.135 0.000 1.423 132 I HN 0.732 nan 8.210 nan 0.000 0.549 133 G N 6.643 115.452 108.800 0.015 0.000 2.313 133 G HA2 0.138 4.098 3.960 -0.000 0.000 0.250 133 G HA3 0.138 4.098 3.960 -0.000 0.000 0.250 133 G C 0.821 175.728 174.900 0.012 0.000 1.281 133 G CA -0.381 44.729 45.100 0.018 0.000 0.917 133 G HN 0.811 nan 8.290 nan 0.000 0.501 134 L N 2.569 123.811 121.223 0.032 0.000 1.978 134 L HA -0.271 4.069 4.340 -0.000 0.000 0.218 134 L C 3.269 180.144 176.870 0.009 0.000 1.075 134 L CA 2.170 57.031 54.840 0.034 0.000 0.767 134 L CB -0.582 41.502 42.059 0.043 0.000 0.890 134 L HN 0.734 nan 8.230 nan 0.000 0.434 135 S N -0.660 115.040 115.700 0.000 0.000 2.419 135 S HA -0.179 4.291 4.470 -0.000 0.000 0.235 135 S C 1.889 176.469 174.600 -0.034 0.000 1.019 135 S CA 0.895 59.087 58.200 -0.013 0.000 0.982 135 S CB -0.299 62.892 63.200 -0.015 0.000 0.789 135 S HN 0.316 nan 8.310 nan 0.000 0.490 136 K N 1.486 121.861 120.400 -0.042 0.000 2.147 136 K HA 0.140 4.460 4.320 -0.000 0.000 0.205 136 K C 2.029 178.583 176.600 -0.076 0.000 1.049 136 K CA 1.061 57.304 56.287 -0.074 0.000 0.936 136 K CB -0.755 31.703 32.500 -0.070 0.000 0.722 136 K HN 0.518 nan 8.250 nan 0.000 0.446 137 I N 1.757 122.295 120.570 -0.053 0.000 2.179 137 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 137 I C 2.001 178.106 176.117 -0.019 0.000 1.088 137 I CA 1.090 62.365 61.300 -0.042 0.000 1.357 137 I CB -0.385 37.600 38.000 -0.026 0.000 1.051 137 I HN 0.243 nan 8.210 nan 0.000 0.409 138 N N 1.087 119.777 118.700 -0.017 0.000 2.084 138 N HA -0.176 4.564 4.740 -0.000 0.000 0.190 138 N C 1.927 177.423 175.510 -0.023 0.000 1.030 138 N CA 1.255 54.299 53.050 -0.010 0.000 0.849 138 N CB -0.244 38.237 38.487 -0.011 0.000 1.012 138 N HN 0.427 nan 8.380 nan 0.000 0.423 139 R N 0.763 121.231 120.500 -0.054 0.000 2.120 139 R HA 0.014 4.354 4.340 -0.000 0.000 0.234 139 R C 2.246 178.483 176.300 -0.105 0.000 1.123 139 R CA 0.784 56.832 56.100 -0.087 0.000 0.975 139 R CB -0.298 29.926 30.300 -0.128 0.000 0.866 139 R HN 0.270 nan 8.270 nan 0.000 0.446 140 I N 0.261 120.773 120.570 -0.097 0.000 2.286 140 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 140 I C 2.266 178.482 176.117 0.165 0.000 1.104 140 I CA 0.900 62.179 61.300 -0.035 0.000 1.397 140 I CB -0.161 37.846 38.000 0.012 0.000 1.072 140 I HN -0.059 nan 8.210 nan 0.000 0.417 141 V N 0.393 120.374 119.914 0.112 0.000 2.255 141 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 141 V C 2.493 178.653 176.094 0.109 0.000 1.051 141 V CA 1.761 64.138 62.300 0.129 0.000 1.018 141 V CB -0.654 31.206 31.823 0.062 0.000 0.641 141 V HN 0.455 nan 8.190 nan 0.000 0.445 142 Q N -1.298 118.527 119.800 0.042 0.000 2.226 142 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 142 Q C 2.044 178.022 176.000 -0.037 0.000 0.975 142 Q CA 1.597 57.400 55.803 0.000 0.000 0.866 142 Q CB -0.443 28.283 28.738 -0.020 0.000 0.915 142 Q HN 0.698 nan 8.270 nan 0.000 0.440 143 F N 0.445 120.261 119.950 -0.223 0.000 2.051 143 F HA -0.223 4.304 4.527 -0.000 0.000 0.296 143 F C 1.716 177.259 175.800 -0.427 0.000 1.122 143 F CA 1.359 59.105 58.000 -0.423 0.000 1.201 143 F CB -0.431 38.137 39.000 -0.721 0.000 0.978 143 F HN -0.051 nan 8.300 nan 0.000 0.472 144 F N 0.379 120.273 119.950 -0.093 0.000 2.325 144 F HA 0.032 4.559 4.527 -0.000 0.000 0.299 144 F C 2.493 178.206 175.800 -0.144 0.000 1.090 144 F CA 0.897 58.803 58.000 -0.156 0.000 1.392 144 F CB -1.396 37.619 39.000 0.024 0.000 1.053 144 F HN 0.084 nan 8.300 nan 0.000 0.521 145 A N -0.816 122.027 122.820 0.038 0.000 1.930 145 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 145 A C 1.550 179.108 177.584 -0.045 0.000 1.175 145 A CA 0.796 52.837 52.037 0.006 0.000 0.627 145 A CB -0.492 18.512 19.000 0.008 0.000 0.815 145 A HN 0.161 nan 8.150 nan 0.000 0.443 146 Q N 0.999 120.732 119.800 -0.111 0.000 3.151 146 Q HA 0.232 4.572 4.340 -0.000 0.000 0.277 146 Q C -0.612 175.354 176.000 -0.057 0.000 1.343 146 Q CA 0.555 56.298 55.803 -0.101 0.000 0.925 146 Q CB -0.505 28.141 28.738 -0.153 0.000 1.771 146 Q HN 0.565 nan 8.270 nan 0.000 0.514 147 R N 0.004 120.519 120.500 0.025 0.000 2.692 147 R HA 0.367 4.707 4.340 -0.000 0.000 0.269 147 R C -2.904 173.360 176.300 -0.060 0.000 1.030 147 R CA -2.067 54.020 56.100 -0.022 0.000 0.882 147 R CB 1.383 31.595 30.300 -0.146 0.000 1.250 147 R HN -0.021 nan 8.270 nan 0.000 0.465 148 P HA 0.035 nan 4.420 nan 0.000 0.270 148 P C -0.864 176.349 177.300 -0.144 0.000 1.242 148 P CA 0.189 63.062 63.100 -0.378 0.000 0.768 148 P CB 0.697 31.989 31.700 -0.680 0.000 0.820 149 Q N 1.670 121.447 119.800 -0.039 0.000 2.378 149 Q HA 0.611 4.951 4.340 -0.000 0.000 0.276 149 Q C -0.866 175.168 176.000 0.058 0.000 1.083 149 Q CA -0.911 54.896 55.803 0.007 0.000 0.856 149 Q CB 2.423 31.171 28.738 0.016 0.000 1.383 149 Q HN 0.071 nan 8.270 nan 0.000 0.458 150 V N 1.814 121.766 119.914 0.063 0.000 2.447 150 V HA 0.104 4.224 4.120 -0.000 0.000 0.292 150 V C 1.126 177.272 176.094 0.088 0.000 1.021 150 V CA -0.367 61.986 62.300 0.088 0.000 0.850 150 V CB 1.504 33.360 31.823 0.055 0.000 1.005 150 V HN 0.794 nan 8.190 nan 0.000 0.426 151 Q N 2.860 122.744 119.800 0.141 0.000 2.133 151 Q HA -0.283 4.057 4.340 -0.000 0.000 0.208 151 Q C 1.582 177.624 176.000 0.070 0.000 0.991 151 Q CA 2.724 58.600 55.803 0.121 0.000 0.867 151 Q CB 0.286 29.149 28.738 0.208 0.000 0.911 151 Q HN 0.881 nan 8.270 nan 0.000 0.417 152 E N -0.019 120.216 120.200 0.058 0.000 2.058 152 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 152 E C 1.917 178.528 176.600 0.018 0.000 0.997 152 E CA 1.449 57.868 56.400 0.033 0.000 0.801 152 E CB -0.215 29.500 29.700 0.025 0.000 0.746 152 E HN 0.278 nan 8.360 nan 0.000 0.450 153 R N 0.310 120.821 120.500 0.019 0.000 2.066 153 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 153 R C 2.281 178.574 176.300 -0.012 0.000 1.131 153 R CA 0.997 57.099 56.100 0.004 0.000 0.955 153 R CB -0.386 29.921 30.300 0.011 0.000 0.851 153 R HN 0.220 nan 8.270 nan 0.000 0.432 154 L N 1.178 122.407 121.223 0.009 0.000 2.013 154 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 154 L C 1.941 178.798 176.870 -0.021 0.000 1.073 154 L CA 2.294 57.139 54.840 0.009 0.000 0.753 154 L CB -0.873 41.210 42.059 0.040 0.000 0.890 154 L HN 0.196 nan 8.230 nan 0.000 0.432 155 T N -0.844 113.706 114.554 -0.006 0.000 2.746 155 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 155 T C 1.831 176.500 174.700 -0.052 0.000 1.039 155 T CA 1.380 63.471 62.100 -0.014 0.000 1.142 155 T CB -0.230 68.644 68.868 0.010 0.000 0.866 155 T HN 0.406 nan 8.240 nan 0.000 0.444 156 Q N 1.372 121.139 119.800 -0.055 0.000 2.020 156 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 156 Q C 2.537 178.456 176.000 -0.135 0.000 0.982 156 Q CA 1.501 57.260 55.803 -0.072 0.000 0.838 156 Q CB -0.511 28.197 28.738 -0.050 0.000 0.899 156 Q HN 0.667 nan 8.270 nan 0.000 0.423 157 Q N 0.118 119.799 119.800 -0.199 0.000 2.112 157 Q HA -0.149 4.191 4.340 -0.000 0.000 0.206 157 Q C 2.255 177.905 176.000 -0.584 0.000 0.987 157 Q CA 1.244 56.790 55.803 -0.429 0.000 0.858 157 Q CB -0.261 28.134 28.738 -0.572 0.000 0.905 157 Q HN 0.391 nan 8.270 nan 0.000 0.420 158 I N 0.241 120.580 120.570 -0.384 0.000 2.226 158 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 158 I C 2.320 178.362 176.117 -0.126 0.000 1.100 158 I CA 0.581 61.760 61.300 -0.202 0.000 1.374 158 I CB -0.283 37.697 38.000 -0.034 0.000 1.057 158 I HN 0.206 nan 8.210 nan 0.000 0.413 159 L N 1.045 122.196 121.223 -0.119 0.000 1.970 159 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 159 L C 2.400 179.225 176.870 -0.075 0.000 1.071 159 L CA 2.037 56.820 54.840 -0.095 0.000 0.751 159 L CB -0.577 41.427 42.059 -0.090 0.000 0.889 159 L HN 0.065 nan 8.230 nan 0.000 0.432 160 I N 0.310 120.829 120.570 -0.085 0.000 2.118 160 I HA -0.322 3.848 4.170 -0.000 0.000 0.241 160 I C 2.770 178.875 176.117 -0.020 0.000 1.070 160 I CA 1.703 62.971 61.300 -0.053 0.000 1.327 160 I CB -2.141 35.822 38.000 -0.061 0.000 1.034 160 I HN 0.416 nan 8.210 nan 0.000 0.405 161 A N 0.869 123.670 122.820 -0.032 0.000 1.892 161 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 161 A C 2.458 180.110 177.584 0.113 0.000 1.188 161 A CA 1.713 53.821 52.037 0.117 0.000 0.631 161 A CB -0.990 18.158 19.000 0.247 0.000 0.822 161 A HN 0.434 nan 8.150 nan 0.000 0.447 162 L N -1.122 120.127 121.223 0.044 0.000 2.056 162 L HA -0.252 4.088 4.340 -0.000 0.000 0.207 162 L C 2.958 179.819 176.870 -0.015 0.000 1.078 162 L CA 1.612 56.450 54.840 -0.005 0.000 0.749 162 L CB -0.632 41.390 42.059 -0.062 0.000 0.901 162 L HN 0.505 nan 8.230 nan 0.000 0.433 163 Q N -0.608 119.189 119.800 -0.006 0.000 2.030 163 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 163 Q C 2.178 178.189 176.000 0.018 0.000 0.986 163 Q CA 2.328 58.137 55.803 0.009 0.000 0.843 163 Q CB -0.346 28.396 28.738 0.007 0.000 0.904 163 Q HN 0.490 nan 8.270 nan 0.000 0.420 164 T N 1.640 116.208 114.554 0.024 0.000 2.607 164 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 164 T C 1.883 176.602 174.700 0.031 0.000 1.049 164 T CA 1.328 63.444 62.100 0.027 0.000 1.162 164 T CB -0.380 68.511 68.868 0.038 0.000 0.863 164 T HN 0.192 nan 8.240 nan 0.000 0.424 165 L N 0.186 121.439 121.223 0.049 0.000 2.131 165 L HA -0.004 4.336 4.340 -0.000 0.000 0.210 165 L C 2.361 179.239 176.870 0.014 0.000 1.092 165 L CA 1.044 55.912 54.840 0.046 0.000 0.759 165 L CB -0.514 41.592 42.059 0.079 0.000 0.903 165 L HN 0.254 nan 8.230 nan 0.000 0.435 166 L N -0.645 120.574 121.223 -0.005 0.000 2.446 166 L HA 0.152 4.492 4.340 -0.000 0.000 0.219 166 L C 1.363 178.260 176.870 0.044 0.000 1.116 166 L CA 0.485 55.324 54.840 -0.001 0.000 0.844 166 L CB -0.408 41.624 42.059 -0.045 0.000 0.970 166 L HN 0.444 nan 8.230 nan 0.000 0.457 167 G N 1.216 110.038 108.800 0.036 0.000 2.246 167 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.273 167 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.273 167 G C 0.005 174.935 174.900 0.051 0.000 1.055 167 G CA 0.431 45.553 45.100 0.038 0.000 0.851 167 G HN 0.318 nan 8.290 nan 0.000 0.500 168 T N -1.132 113.459 114.554 0.062 0.000 2.932 168 T HA 0.460 4.810 4.350 -0.000 0.000 0.318 168 T C 0.469 175.214 174.700 0.074 0.000 1.265 168 T CA -0.704 61.443 62.100 0.077 0.000 1.036 168 T CB 1.527 70.471 68.868 0.126 0.000 1.209 168 T HN -0.024 nan 8.240 nan 0.000 0.484 169 N N 1.154 119.894 118.700 0.067 0.000 2.422 169 N HA 0.044 4.784 4.740 -0.000 0.000 0.181 169 N C 0.083 175.660 175.510 0.111 0.000 1.080 169 N CA 0.097 53.185 53.050 0.063 0.000 0.893 169 N CB 0.061 38.572 38.487 0.041 0.000 0.973 169 N HN 0.388 nan 8.380 nan 0.000 0.456 170 N N 0.968 119.759 118.700 0.152 0.000 2.971 170 N HA 0.083 4.823 4.740 -0.000 0.000 0.294 170 N C -0.917 174.856 175.510 0.438 0.000 1.210 170 N CA 0.218 53.439 53.050 0.286 0.000 1.157 170 N CB 0.309 38.892 38.487 0.160 0.000 1.450 170 N HN -0.128 nan 8.380 nan 0.000 0.527 171 V N -0.068 119.983 119.914 0.229 0.000 2.841 171 V HA 0.839 4.959 4.120 -0.000 0.000 0.310 171 V C -0.531 175.257 176.094 -0.510 0.000 1.090 171 V CA -1.122 61.116 62.300 -0.103 0.000 0.930 171 V CB 2.086 33.879 31.823 -0.051 0.000 1.014 171 V HN 0.396 nan 8.190 nan 0.000 0.425 172 A N 3.302 125.550 122.820 -0.955 0.000 2.398 172 A HA 0.919 5.239 4.320 -0.000 0.000 0.301 172 A C -1.409 175.762 177.584 -0.689 0.000 1.041 172 A CA -0.545 50.799 52.037 -1.155 0.000 0.711 172 A CB 1.961 19.482 19.000 -2.465 0.000 1.240 172 A HN 0.746 nan 8.150 nan 0.000 0.420 173 V N 1.228 120.944 119.914 -0.330 0.000 2.588 173 V HA 0.777 4.897 4.120 -0.000 0.000 0.304 173 V C 0.016 176.178 176.094 0.113 0.000 1.042 173 V CA -0.455 61.818 62.300 -0.044 0.000 0.877 173 V CB 1.842 33.635 31.823 -0.050 0.000 0.996 173 V HN 0.940 nan 8.190 nan 0.000 0.425 174 S N 4.877 120.705 115.700 0.214 0.000 2.538 174 S HA 0.822 5.292 4.470 -0.000 0.000 0.288 174 S C -1.148 173.499 174.600 0.079 0.000 1.108 174 S CA -0.457 57.842 58.200 0.165 0.000 0.971 174 S CB 1.051 64.354 63.200 0.172 0.000 1.041 174 S HN 0.568 nan 8.310 nan 0.000 0.483 175 I N 3.205 123.808 120.570 0.055 0.000 2.499 175 I HA 0.367 4.537 4.170 -0.000 0.000 0.288 175 I C -1.175 174.961 176.117 0.032 0.000 1.048 175 I CA -0.642 60.681 61.300 0.038 0.000 1.062 175 I CB 2.194 40.220 38.000 0.043 0.000 1.238 175 I HN 0.581 nan 8.210 nan 0.000 0.426 176 D N 5.375 125.785 120.400 0.016 0.000 2.344 176 D HA 0.759 5.399 4.640 -0.000 0.000 0.239 176 D C -0.935 175.376 176.300 0.019 0.000 1.064 176 D CA -0.112 53.895 54.000 0.012 0.000 0.829 176 D CB 1.492 42.282 40.800 -0.017 0.000 1.129 176 D HN 0.691 nan 8.370 nan 0.000 0.506 177 A N 2.560 125.409 122.820 0.048 0.000 2.587 177 A HA 0.661 4.981 4.320 -0.000 0.000 0.293 177 A C -1.537 176.098 177.584 0.085 0.000 1.087 177 A CA -0.693 51.370 52.037 0.044 0.000 0.692 177 A CB 1.773 20.780 19.000 0.012 0.000 1.291 177 A HN 0.394 nan 8.150 nan 0.000 0.407 178 V N 2.427 122.346 119.914 0.009 0.000 2.417 178 V HA 0.372 4.492 4.120 -0.000 0.000 0.291 178 V C -0.612 175.421 176.094 -0.102 0.000 1.024 178 V CA -0.394 61.870 62.300 -0.061 0.000 0.861 178 V CB 1.249 32.952 31.823 -0.201 0.000 0.985 178 V HN 0.855 nan 8.190 nan 0.000 0.436 179 H N 5.198 124.161 119.070 -0.179 0.000 2.541 179 H HA 0.224 4.780 4.556 -0.000 0.000 0.316 179 H C -0.269 174.959 175.328 -0.168 0.000 1.043 179 H CA -0.252 55.745 56.048 -0.086 0.000 1.232 179 H CB 1.400 31.151 29.762 -0.019 0.000 1.406 179 H HN 0.656 nan 8.280 nan 0.000 0.469 180 Y N 1.042 121.389 120.300 0.080 0.000 2.497 180 Y HA -0.182 4.368 4.550 -0.000 0.000 0.292 180 Y C 2.615 178.527 175.900 0.020 0.000 1.137 180 Y CA 0.700 58.826 58.100 0.042 0.000 1.285 180 Y CB -0.111 38.362 38.460 0.021 0.000 0.991 180 Y HN 0.680 nan 8.280 nan 0.000 0.556 181 C N -3.181 116.196 119.300 0.127 0.000 2.522 181 C HA 0.112 4.572 4.460 -0.000 0.000 0.271 181 C C 1.974 176.929 174.990 -0.059 0.000 1.425 181 C CA 0.004 59.000 59.018 -0.038 0.000 1.751 181 C CB -1.418 26.289 27.740 -0.055 0.000 1.775 181 C HN 0.263 nan 8.230 nan 0.000 0.557 182 V N 0.656 120.571 119.914 0.002 0.000 2.908 182 V HA 0.035 4.155 4.120 -0.000 0.000 0.240 182 V C 2.746 178.818 176.094 -0.036 0.000 1.117 182 V CA 1.554 63.838 62.300 -0.025 0.000 1.133 182 V CB -0.474 31.329 31.823 -0.033 0.000 0.857 182 V HN 0.511 nan 8.190 nan 0.000 0.478 183 K N 1.316 121.679 120.400 -0.060 0.000 2.007 183 K HA 0.016 4.336 4.320 -0.000 0.000 0.206 183 K C 1.617 178.233 176.600 0.028 0.000 1.047 183 K CA 1.555 57.802 56.287 -0.067 0.000 0.937 183 K CB -0.187 32.162 32.500 -0.251 0.000 0.718 183 K HN 0.391 nan 8.250 nan 0.000 0.438 184 A N 1.128 124.014 122.820 0.110 0.000 2.507 184 A HA 0.201 4.521 4.320 -0.000 0.000 0.270 184 A C 0.204 177.822 177.584 0.056 0.000 1.318 184 A CA -0.430 51.681 52.037 0.122 0.000 0.924 184 A CB -0.047 19.081 19.000 0.213 0.000 1.061 184 A HN 0.294 nan 8.150 nan 0.000 0.516 185 R N -2.624 117.887 120.500 0.018 0.000 2.752 185 R HA 0.446 4.786 4.340 -0.000 0.000 0.277 185 R C 0.737 177.018 176.300 -0.032 0.000 1.024 185 R CA 0.198 56.288 56.100 -0.017 0.000 0.866 185 R CB -0.058 30.209 30.300 -0.055 0.000 1.278 185 R HN 1.020 nan 8.270 nan 0.000 0.473 186 G N 2.070 110.851 108.800 -0.031 0.000 2.665 186 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.326 186 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.326 186 G C 0.693 175.589 174.900 -0.007 0.000 1.231 186 G CA 0.790 45.879 45.100 -0.018 0.000 0.992 186 G HN 0.613 nan 8.290 nan 0.000 0.549 187 I N 2.626 123.190 120.570 -0.009 0.000 2.756 187 I HA 0.085 4.255 4.170 -0.000 0.000 0.262 187 I C 1.662 177.774 176.117 -0.007 0.000 1.225 187 I CA 1.477 62.773 61.300 -0.006 0.000 1.472 187 I CB -0.516 37.479 38.000 -0.009 0.000 1.094 187 I HN 0.501 nan 8.210 nan 0.000 0.454 188 R N 1.332 121.827 120.500 -0.009 0.000 3.251 188 R HA -0.223 4.117 4.340 -0.000 0.000 0.249 188 R C -0.217 176.079 176.300 -0.007 0.000 0.949 188 R CA 0.745 56.843 56.100 -0.003 0.000 0.645 188 R CB -2.168 28.136 30.300 0.006 0.000 1.065 188 R HN 0.430 nan 8.270 nan 0.000 0.452 189 D N 0.110 120.499 120.400 -0.018 0.000 2.374 189 D HA 0.240 4.880 4.640 -0.000 0.000 0.240 189 D C 1.023 177.305 176.300 -0.030 0.000 1.229 189 D CA 0.479 54.466 54.000 -0.022 0.000 0.895 189 D CB 0.932 41.716 40.800 -0.027 0.000 1.046 189 D HN 0.376 nan 8.370 nan 0.000 0.498 190 A N 2.909 125.719 122.820 -0.017 0.000 2.168 190 A HA -0.084 4.236 4.320 -0.000 0.000 0.215 190 A C 1.778 179.348 177.584 -0.022 0.000 1.152 190 A CA 1.491 53.518 52.037 -0.016 0.000 0.716 190 A CB -0.130 18.873 19.000 0.005 0.000 0.794 190 A HN 0.610 nan 8.150 nan 0.000 0.465 191 T N -2.920 111.621 114.554 -0.020 0.000 2.990 191 T HA 0.192 4.542 4.350 -0.000 0.000 0.250 191 T C 1.012 175.700 174.700 -0.021 0.000 1.041 191 T CA 0.540 62.630 62.100 -0.016 0.000 1.010 191 T CB -0.503 68.362 68.868 -0.006 0.000 1.003 191 T HN 0.501 nan 8.240 nan 0.000 0.499 192 S N 1.205 116.887 115.700 -0.030 0.000 2.617 192 S HA 0.762 5.232 4.470 -0.000 0.000 0.269 192 S C -0.172 174.407 174.600 -0.035 0.000 1.292 192 S CA -0.385 57.797 58.200 -0.030 0.000 1.010 192 S CB 1.167 64.347 63.200 -0.033 0.000 0.944 192 S HN 0.922 nan 8.310 nan 0.000 0.536 193 A N 1.388 124.195 122.820 -0.022 0.000 2.549 193 A HA 0.710 5.030 4.320 -0.000 0.000 0.297 193 A C -0.410 177.173 177.584 -0.002 0.000 1.061 193 A CA -0.887 51.146 52.037 -0.006 0.000 0.690 193 A CB 1.409 20.406 19.000 -0.004 0.000 1.287 193 A HN 0.814 nan 8.150 nan 0.000 0.402 194 T N 1.868 116.436 114.554 0.023 0.000 2.794 194 T HA 0.638 4.988 4.350 -0.000 0.000 0.280 194 T C -0.317 174.404 174.700 0.036 0.000 0.987 194 T CA -0.110 61.997 62.100 0.012 0.000 0.993 194 T CB 1.271 70.127 68.868 -0.021 0.000 0.939 194 T HN 0.592 nan 8.240 nan 0.000 0.449 195 T N 3.261 117.827 114.554 0.021 0.000 2.792 195 T HA 0.658 5.008 4.350 -0.000 0.000 0.280 195 T C 0.043 174.763 174.700 0.032 0.000 0.990 195 T CA -0.822 61.292 62.100 0.025 0.000 0.960 195 T CB 1.177 70.052 68.868 0.012 0.000 0.939 195 T HN 0.764 nan 8.240 nan 0.000 0.439 196 T N -0.235 114.345 114.554 0.044 0.000 2.893 196 T HA 0.842 5.192 4.350 -0.000 0.000 0.291 196 T C -0.326 174.411 174.700 0.061 0.000 1.028 196 T CA -0.947 61.181 62.100 0.047 0.000 0.995 196 T CB 1.828 70.724 68.868 0.046 0.000 1.051 196 T HN 0.625 nan 8.240 nan 0.000 0.470 197 T N -1.253 113.340 114.554 0.065 0.000 2.909 197 T HA 0.723 5.073 4.350 -0.000 0.000 0.299 197 T C -0.837 173.890 174.700 0.045 0.000 1.073 197 T CA -0.853 61.300 62.100 0.089 0.000 0.999 197 T CB 1.747 70.703 68.868 0.147 0.000 1.098 197 T HN 0.574 nan 8.240 nan 0.000 0.477 198 S N 2.208 117.913 115.700 0.009 0.000 2.745 198 S HA 0.469 4.939 4.470 -0.000 0.000 0.283 198 S C -0.534 174.012 174.600 -0.090 0.000 1.170 198 S CA -0.770 57.412 58.200 -0.030 0.000 1.119 198 S CB 0.229 63.403 63.200 -0.044 0.000 1.035 198 S HN 0.654 nan 8.310 nan 0.000 0.483 199 L N 2.868 124.058 121.223 -0.055 0.000 2.275 199 L HA 0.742 5.082 4.340 -0.000 0.000 0.288 199 L C 0.782 177.644 176.870 -0.014 0.000 1.046 199 L CA -0.528 54.269 54.840 -0.071 0.000 0.805 199 L CB 1.301 43.374 42.059 0.024 0.000 1.193 199 L HN 0.684 nan 8.230 nan 0.000 0.426 200 G N 0.869 109.671 108.800 0.004 0.000 2.473 200 G HA2 0.582 4.542 3.960 -0.000 0.000 0.321 200 G HA3 0.582 4.542 3.960 -0.000 0.000 0.321 200 G C 0.277 175.269 174.900 0.154 0.000 1.200 200 G CA 0.040 45.176 45.100 0.059 0.000 0.963 200 G HN 0.879 nan 8.290 nan 0.000 0.483 201 G N -0.003 108.849 108.800 0.086 0.000 2.672 201 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.324 201 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.324 201 G C 1.442 176.349 174.900 0.012 0.000 1.286 201 G CA 0.770 45.903 45.100 0.055 0.000 1.004 201 G HN 1.075 nan 8.290 nan 0.000 0.548 202 L N -0.196 120.981 121.223 -0.076 0.000 2.187 202 L HA -0.025 4.315 4.340 -0.000 0.000 0.213 202 L C 2.868 179.601 176.870 -0.227 0.000 1.100 202 L CA 1.572 56.292 54.840 -0.199 0.000 0.765 202 L CB -0.451 41.408 42.059 -0.333 0.000 0.904 202 L HN 0.419 nan 8.230 nan 0.000 0.437 203 F N -0.015 119.894 119.950 -0.068 0.000 2.365 203 F HA -0.173 4.353 4.527 -0.000 0.000 0.300 203 F C 2.488 178.253 175.800 -0.059 0.000 1.090 203 F CA 1.133 59.081 58.000 -0.087 0.000 1.408 203 F CB -0.218 38.663 39.000 -0.198 0.000 1.060 203 F HN -0.033 nan 8.300 nan 0.000 0.534 204 K N -0.010 120.452 120.400 0.104 0.000 2.121 204 K HA 0.048 4.368 4.320 -0.000 0.000 0.203 204 K C 2.117 178.723 176.600 0.010 0.000 1.041 204 K CA 1.246 57.566 56.287 0.055 0.000 0.969 204 K CB -0.397 32.129 32.500 0.044 0.000 0.799 204 K HN -0.053 nan 8.250 nan 0.000 0.456 205 S N 0.003 115.696 115.700 -0.012 0.000 2.335 205 S HA -0.069 4.401 4.470 -0.000 0.000 0.216 205 S C 0.921 175.486 174.600 -0.059 0.000 1.032 205 S CA 1.051 59.230 58.200 -0.034 0.000 1.000 205 S CB -0.467 62.710 63.200 -0.039 0.000 0.928 205 S HN 0.338 nan 8.310 nan 0.000 0.434 206 S N 1.294 116.941 115.700 -0.088 0.000 2.416 206 S HA 0.192 4.662 4.470 -0.000 0.000 0.287 206 S C 0.823 175.345 174.600 -0.129 0.000 1.139 206 S CA -0.562 57.574 58.200 -0.107 0.000 1.058 206 S CB 0.934 64.059 63.200 -0.126 0.000 0.967 206 S HN 0.428 nan 8.310 nan 0.000 0.495 207 Q N 4.225 123.933 119.800 -0.154 0.000 2.181 207 Q HA -0.205 4.135 4.340 -0.000 0.000 0.205 207 Q C 1.832 177.674 176.000 -0.264 0.000 0.980 207 Q CA 2.084 57.713 55.803 -0.289 0.000 0.862 207 Q CB -0.179 28.388 28.738 -0.286 0.000 0.905 207 Q HN 0.896 nan 8.270 nan 0.000 0.429 208 N N -0.763 117.856 118.700 -0.134 0.000 2.025 208 N HA -0.166 4.574 4.740 -0.000 0.000 0.194 208 N C 1.469 176.956 175.510 -0.040 0.000 1.044 208 N CA 2.579 55.590 53.050 -0.064 0.000 0.851 208 N CB -0.509 37.945 38.487 -0.056 0.000 1.036 208 N HN 0.144 nan 8.380 nan 0.000 0.422 209 T N 0.272 114.770 114.554 -0.093 0.000 2.708 209 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 209 T C 1.834 176.551 174.700 0.028 0.000 1.037 209 T CA 1.149 63.173 62.100 -0.127 0.000 1.146 209 T CB -0.336 68.321 68.868 -0.352 0.000 0.865 209 T HN 0.300 nan 8.240 nan 0.000 0.435 210 R N 0.468 120.986 120.500 0.031 0.000 2.097 210 R HA -0.179 4.161 4.340 -0.000 0.000 0.236 210 R C 2.240 178.755 176.300 0.359 0.000 1.135 210 R CA 2.063 58.282 56.100 0.197 0.000 0.934 210 R CB -0.468 29.846 30.300 0.023 0.000 0.846 210 R HN 0.622 nan 8.270 nan 0.000 0.431 211 H N -0.693 118.469 119.070 0.153 0.000 2.491 211 H HA -0.055 4.501 4.556 -0.000 0.000 0.290 211 H C 1.961 177.366 175.328 0.129 0.000 1.050 211 H CA 0.988 57.112 56.048 0.127 0.000 1.309 211 H CB 0.194 30.003 29.762 0.078 0.000 1.392 211 H HN 0.490 nan 8.280 nan 0.000 0.554 212 E N 0.477 120.832 120.200 0.258 0.000 2.072 212 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 212 E C 1.705 178.447 176.600 0.237 0.000 0.985 212 E CA 0.909 57.427 56.400 0.198 0.000 0.801 212 E CB -0.068 29.728 29.700 0.160 0.000 0.750 212 E HN 0.360 nan 8.360 nan 0.000 0.452 213 F N 1.585 121.652 119.950 0.194 0.000 2.060 213 F HA -0.154 4.373 4.527 -0.000 0.000 0.295 213 F C 1.931 177.787 175.800 0.092 0.000 1.120 213 F CA 1.311 59.419 58.000 0.180 0.000 1.205 213 F CB -0.302 38.871 39.000 0.288 0.000 0.986 213 F HN -0.104 nan 8.300 nan 0.000 0.470 214 L N 0.347 121.633 121.223 0.105 0.000 2.043 214 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 214 L C 2.753 179.541 176.870 -0.137 0.000 1.075 214 L CA 1.951 56.746 54.840 -0.074 0.000 0.752 214 L CB -0.878 41.256 42.059 0.125 0.000 0.891 214 L HN 0.207 nan 8.230 nan 0.000 0.432 215 R N 0.665 121.145 120.500 -0.034 0.000 2.083 215 R HA -0.190 4.150 4.340 -0.000 0.000 0.237 215 R C 2.322 178.592 176.300 -0.051 0.000 1.137 215 R CA 1.591 57.686 56.100 -0.008 0.000 0.951 215 R CB -0.305 30.026 30.300 0.051 0.000 0.851 215 R HN 0.311 nan 8.270 nan 0.000 0.434 216 A N 1.046 123.767 122.820 -0.166 0.000 1.972 216 A HA 0.010 4.330 4.320 -0.000 0.000 0.219 216 A C 0.987 178.164 177.584 -0.678 0.000 1.169 216 A CA 0.927 52.723 52.037 -0.401 0.000 0.635 216 A CB -0.361 18.476 19.000 -0.272 0.000 0.810 216 A HN 0.184 nan 8.150 nan 0.000 0.446 217 V N 0.084 119.673 119.914 -0.543 0.000 2.673 217 V HA 0.242 4.362 4.120 -0.000 0.000 0.303 217 V C 0.808 176.747 176.094 -0.258 0.000 1.046 217 V CA 0.480 62.501 62.300 -0.464 0.000 1.126 217 V CB -0.011 31.537 31.823 -0.459 0.000 0.934 217 V HN 0.828 nan 8.190 nan 0.000 0.487 218 R N 3.308 123.692 120.500 -0.194 0.000 2.448 218 R HA -0.166 4.174 4.340 -0.000 0.000 0.336 218 R C -1.283 175.118 176.300 0.168 0.000 1.038 218 R CA 0.513 56.579 56.100 -0.057 0.000 0.804 218 R CB -1.942 28.331 30.300 -0.045 0.000 2.350 218 R HN 0.875 nan 8.270 nan 0.000 0.484 219 H N 3.868 122.889 119.070 -0.083 0.000 2.887 219 H HA 0.282 4.838 4.556 -0.000 0.000 0.300 219 H C -0.419 174.899 175.328 -0.018 0.000 1.038 219 H CA -0.645 55.385 56.048 -0.029 0.000 1.352 219 H CB 0.664 30.414 29.762 -0.021 0.000 1.473 219 H HN 0.335 nan 8.280 nan 0.000 0.503 220 H N 3.909 123.019 119.070 0.067 0.000 3.217 220 H HA -0.079 4.477 4.556 -0.000 0.000 0.272 220 H C 0.306 175.650 175.328 0.026 0.000 0.929 220 H CA 0.818 56.884 56.048 0.031 0.000 1.425 220 H CB -0.327 29.439 29.762 0.006 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 0.118 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667