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 1n3r_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 0.000 177.313 177.300 0.021 0.000 1.155 1 P CA 0.000 63.110 63.100 0.017 0.000 0.800 1 P CB 0.000 31.710 31.700 0.016 0.000 0.726 2 S N 0.816 116.529 115.700 0.021 0.000 3.609 2 S HA 0.522 4.992 4.470 0.000 0.000 0.182 2 S C 0.445 175.063 174.600 0.031 0.000 0.942 2 S CA -0.383 57.832 58.200 0.024 0.000 1.310 2 S CB -0.232 62.978 63.200 0.017 0.000 1.020 2 S HN 0.414 nan 8.310 nan 0.000 0.841 3 L N 1.119 122.355 121.223 0.022 0.000 2.770 3 L HA 0.587 4.927 4.340 0.000 0.000 0.229 3 L C -0.432 176.450 176.870 0.020 0.000 1.173 3 L CA -0.554 54.300 54.840 0.022 0.000 0.871 3 L CB 1.091 43.145 42.059 -0.007 0.000 1.682 3 L HN 0.393 nan 8.230 nan 0.000 0.523 4 S N -1.701 114.004 115.700 0.008 0.000 2.549 4 S HA 0.297 4.767 4.470 0.000 0.000 0.280 4 S C 0.208 174.797 174.600 -0.019 0.000 1.109 4 S CA -0.885 57.323 58.200 0.014 0.000 0.905 4 S CB 2.194 65.431 63.200 0.062 0.000 1.081 4 S HN 0.387 nan 8.310 nan 0.000 0.477 5 K N 1.348 121.744 120.400 -0.007 0.000 2.044 5 K HA -0.210 4.110 4.320 0.000 0.000 0.210 5 K C 1.302 177.880 176.600 -0.037 0.000 1.049 5 K CA 1.772 58.049 56.287 -0.017 0.000 0.927 5 K CB -0.118 32.380 32.500 -0.002 0.000 0.713 5 K HN 0.528 nan 8.250 nan 0.000 0.443 6 E N 0.614 120.801 120.200 -0.021 0.000 2.047 6 E HA -0.148 4.202 4.350 0.000 0.000 0.191 6 E C 1.958 178.412 176.600 -0.244 0.000 0.987 6 E CA 1.250 57.626 56.400 -0.039 0.000 0.799 6 E CB -0.305 29.456 29.700 0.102 0.000 0.752 6 E HN 0.336 nan 8.360 nan 0.000 0.449 7 A N 1.328 123.950 122.820 -0.331 0.000 1.903 7 A HA -0.253 4.067 4.320 0.000 0.000 0.219 7 A C 2.367 179.749 177.584 -0.337 0.000 1.191 7 A CA 2.433 54.142 52.037 -0.548 0.000 0.638 7 A CB -1.136 17.755 19.000 -0.182 0.000 0.823 7 A HN 0.307 nan 8.150 nan 0.000 0.451 8 A N -0.369 122.332 122.820 -0.198 0.000 1.835 8 A HA -0.046 4.274 4.320 0.000 0.000 0.215 8 A C 2.160 179.674 177.584 -0.116 0.000 1.199 8 A CA 1.543 53.496 52.037 -0.140 0.000 0.615 8 A CB -0.920 18.031 19.000 -0.082 0.000 0.838 8 A HN 0.495 nan 8.150 nan 0.000 0.444 9 L N -0.369 120.797 121.223 -0.094 0.000 2.064 9 L HA -0.276 4.064 4.340 0.000 0.000 0.216 9 L C 2.546 179.379 176.870 -0.061 0.000 1.077 9 L CA 1.642 56.443 54.840 -0.067 0.000 0.766 9 L CB -0.790 41.244 42.059 -0.042 0.000 0.890 9 L HN 0.286 nan 8.230 nan 0.000 0.435 10 V N -0.947 118.920 119.914 -0.077 0.000 2.307 10 V HA -0.320 3.800 4.120 0.000 0.000 0.245 10 V C 2.471 178.596 176.094 0.052 0.000 1.045 10 V CA 2.170 64.477 62.300 0.011 0.000 1.024 10 V CB -0.722 31.095 31.823 -0.010 0.000 0.651 10 V HN 0.521 nan 8.190 nan 0.000 0.449 11 H N 1.001 119.954 119.070 -0.195 0.000 2.319 11 H HA -0.187 4.369 4.556 -0.000 0.000 0.299 11 H C 2.237 177.469 175.328 -0.160 0.000 1.092 11 H CA 2.413 58.270 56.048 -0.317 0.000 1.302 11 H CB -0.173 29.123 29.762 -0.778 0.000 1.373 11 H HN 0.554 nan 8.280 nan 0.000 0.497 12 E N -0.119 119.909 120.200 -0.285 0.000 2.110 12 E HA -0.148 4.202 4.350 0.000 0.000 0.193 12 E C 2.412 178.902 176.600 -0.184 0.000 0.988 12 E CA 0.833 57.062 56.400 -0.285 0.000 0.804 12 E CB -0.188 29.418 29.700 -0.156 0.000 0.745 12 E HN 0.615 nan 8.360 nan 0.000 0.458 13 A N 1.179 123.936 122.820 -0.106 0.000 1.902 13 A HA -0.148 4.172 4.320 0.000 0.000 0.217 13 A C 2.190 179.742 177.584 -0.053 0.000 1.181 13 A CA 1.059 53.061 52.037 -0.058 0.000 0.623 13 A CB -0.540 18.448 19.000 -0.019 0.000 0.818 13 A HN 0.123 nan 8.150 nan 0.000 0.443 14 L N -0.748 120.452 121.223 -0.039 0.000 2.044 14 L HA -0.121 4.219 4.340 0.000 0.000 0.205 14 L C 2.532 179.367 176.870 -0.057 0.000 1.075 14 L CA 0.891 55.719 54.840 -0.020 0.000 0.747 14 L CB -0.497 41.601 42.059 0.066 0.000 0.903 14 L HN 0.232 nan 8.230 nan 0.000 0.435 15 V N 0.282 120.116 119.914 -0.133 0.000 2.343 15 V HA -0.294 3.826 4.120 0.000 0.000 0.247 15 V C 2.660 178.692 176.094 -0.105 0.000 1.051 15 V CA 1.778 63.988 62.300 -0.149 0.000 1.036 15 V CB -0.929 30.718 31.823 -0.294 0.000 0.654 15 V HN 0.495 nan 8.190 nan 0.000 0.451 16 A N -0.681 122.075 122.820 -0.107 0.000 2.225 16 A HA -0.184 4.136 4.320 0.000 0.000 0.215 16 A C 2.261 179.814 177.584 -0.051 0.000 1.164 16 A CA 1.763 53.755 52.037 -0.074 0.000 0.710 16 A CB -0.436 18.523 19.000 -0.069 0.000 0.780 16 A HN 0.489 nan 8.150 nan 0.000 0.473 17 R N -1.912 118.559 120.500 -0.048 0.000 2.476 17 R HA 0.299 4.639 4.340 0.000 0.000 0.276 17 R C 0.876 177.159 176.300 -0.029 0.000 0.941 17 R CA 0.789 56.868 56.100 -0.034 0.000 1.088 17 R CB 0.333 30.614 30.300 -0.032 0.000 1.216 17 R HN 0.614 nan 8.270 nan 0.000 0.533 18 G N 1.167 109.948 108.800 -0.032 0.000 2.314 18 G HA2 -0.241 3.719 3.960 0.000 0.000 0.292 18 G HA3 -0.241 3.719 3.960 0.000 0.000 0.292 18 G C 0.178 175.070 174.900 -0.014 0.000 1.059 18 G CA 0.427 45.514 45.100 -0.022 0.000 0.982 18 G HN 0.350 nan 8.290 nan 0.000 0.505 19 L N -1.482 119.734 121.223 -0.012 0.000 2.948 19 L HA 0.276 4.616 4.340 0.000 0.000 0.259 19 L C 1.300 178.184 176.870 0.023 0.000 1.136 19 L CA -0.426 54.410 54.840 -0.008 0.000 0.959 19 L CB 0.106 42.146 42.059 -0.031 0.000 1.370 19 L HN 0.195 nan 8.230 nan 0.000 0.552 20 E N 1.454 121.685 120.200 0.052 0.000 2.436 20 E HA 0.012 4.362 4.350 0.000 0.000 0.262 20 E C -0.247 176.421 176.600 0.113 0.000 1.063 20 E CA 0.333 56.816 56.400 0.138 0.000 0.944 20 E CB 0.758 30.559 29.700 0.168 0.000 0.950 20 E HN -0.058 nan 8.360 nan 0.000 0.444 21 T N 5.419 120.060 114.554 0.146 0.000 2.928 21 T HA 0.089 4.439 4.350 0.000 0.000 0.305 21 T C -2.187 172.549 174.700 0.060 0.000 1.035 21 T CA -0.771 61.379 62.100 0.083 0.000 1.145 21 T CB 0.183 69.092 68.868 0.067 0.000 0.963 21 T HN 0.205 nan 8.240 nan 0.000 0.545 22 P HA 0.164 nan 4.420 nan 0.000 0.254 22 P C -0.895 176.409 177.300 0.006 0.000 1.186 22 P CA 0.154 63.263 63.100 0.014 0.000 0.868 22 P CB 0.085 31.785 31.700 0.001 0.000 0.856 23 L N 3.146 124.381 121.223 0.020 0.000 2.301 23 L HA 0.602 4.942 4.340 0.000 0.000 0.264 23 L C 0.372 177.244 176.870 0.002 0.000 1.016 23 L CA -0.722 54.123 54.840 0.009 0.000 0.821 23 L CB 1.911 43.990 42.059 0.033 0.000 1.346 23 L HN 0.108 nan 8.230 nan 0.000 0.429 24 R N 0.711 121.205 120.500 -0.012 0.000 2.534 24 R HA 0.543 4.883 4.340 0.000 0.000 0.301 24 R C -2.452 173.834 176.300 -0.024 0.000 0.961 24 R CA -1.707 54.382 56.100 -0.019 0.000 0.871 24 R CB 1.670 31.951 30.300 -0.032 0.000 1.170 24 R HN 0.353 nan 8.270 nan 0.000 0.446 25 P HA 0.041 nan 4.420 nan 0.000 0.258 25 P C -2.130 175.135 177.300 -0.059 0.000 1.187 25 P CA -0.700 62.383 63.100 -0.028 0.000 0.767 25 P CB 0.448 32.135 31.700 -0.022 0.000 0.770 26 P HA -0.218 nan 4.420 nan 0.000 0.220 26 P C 0.743 177.929 177.300 -0.190 0.000 1.142 26 P CA 0.868 63.907 63.100 -0.101 0.000 0.801 26 P CB -0.001 31.666 31.700 -0.055 0.000 0.764 27 V N -3.022 116.811 119.914 -0.135 0.000 0.685 27 V HA -0.342 3.778 4.120 0.000 0.000 0.092 27 V C 0.953 176.985 176.094 -0.103 0.000 0.864 27 V CA 2.107 64.322 62.300 -0.142 0.000 3.115 27 V CB -2.272 29.409 31.823 -0.236 0.000 0.240 27 V HN 0.420 nan 8.190 nan 0.000 0.180 28 H N 1.968 121.045 119.070 0.012 0.000 2.505 28 H HA 0.673 5.229 4.556 -0.000 0.000 0.355 28 H C -0.157 175.180 175.328 0.015 0.000 1.179 28 H CA -0.553 55.503 56.048 0.013 0.000 1.343 28 H CB 0.107 29.877 29.762 0.013 0.000 1.501 28 H HN 0.655 nan 8.280 nan 0.000 0.569 29 E N 1.895 122.222 120.200 0.213 0.000 2.029 29 E HA 0.048 4.398 4.350 0.000 0.000 0.276 29 E C -0.533 176.183 176.600 0.194 0.000 1.163 29 E CA -0.143 56.345 56.400 0.146 0.000 0.909 29 E CB 0.327 30.079 29.700 0.087 0.000 1.046 29 E HN 0.520 nan 8.360 nan 0.000 0.406 30 M N 3.559 123.279 119.600 0.201 0.000 2.108 30 M HA 0.104 4.584 4.480 0.000 0.000 0.354 30 M C -0.297 176.063 176.300 0.101 0.000 1.229 30 M CA -0.611 54.795 55.300 0.177 0.000 1.081 30 M CB 0.648 33.370 32.600 0.204 0.000 1.606 30 M HN 0.246 nan 8.290 nan 0.000 0.467 31 D N 3.075 123.522 120.400 0.077 0.000 2.515 31 D HA -0.094 4.546 4.640 0.000 0.000 0.232 31 D C 0.571 176.908 176.300 0.062 0.000 1.157 31 D CA 0.794 54.829 54.000 0.059 0.000 0.871 31 D CB 0.775 41.603 40.800 0.046 0.000 1.200 31 D HN 0.756 nan 8.370 nan 0.000 0.466 32 N N 1.283 120.016 118.700 0.055 0.000 2.300 32 N HA -0.089 4.651 4.740 0.000 0.000 0.179 32 N C 1.042 176.586 175.510 0.056 0.000 1.016 32 N CA 0.922 54.005 53.050 0.056 0.000 0.876 32 N CB 0.170 38.686 38.487 0.050 0.000 0.979 32 N HN 0.494 nan 8.380 nan 0.000 0.432 33 E N -1.174 119.057 120.200 0.052 0.000 2.150 33 E HA -0.081 4.269 4.350 0.000 0.000 0.193 33 E C 1.544 178.181 176.600 0.061 0.000 0.985 33 E CA 1.262 57.696 56.400 0.056 0.000 0.814 33 E CB -0.067 29.665 29.700 0.052 0.000 0.752 33 E HN 0.312 nan 8.360 nan 0.000 0.466 34 T N 1.142 115.731 114.554 0.058 0.000 2.643 34 T HA -0.126 4.224 4.350 0.000 0.000 0.264 34 T C 1.794 176.537 174.700 0.072 0.000 1.045 34 T CA 0.978 63.113 62.100 0.059 0.000 1.155 34 T CB -0.202 68.698 68.868 0.055 0.000 0.863 34 T HN 0.111 nan 8.240 nan 0.000 0.420 35 R N 1.199 121.747 120.500 0.080 0.000 2.119 35 R HA -0.129 4.211 4.340 0.000 0.000 0.246 35 R C 2.518 178.879 176.300 0.102 0.000 1.146 35 R CA 1.391 57.548 56.100 0.095 0.000 0.962 35 R CB -0.263 30.091 30.300 0.091 0.000 0.863 35 R HN 0.451 nan 8.270 nan 0.000 0.442 36 K N 0.238 120.688 120.400 0.084 0.000 2.057 36 K HA -0.079 4.241 4.320 0.000 0.000 0.206 36 K C 2.338 178.986 176.600 0.079 0.000 1.050 36 K CA 1.736 58.066 56.287 0.072 0.000 0.935 36 K CB -0.102 32.413 32.500 0.026 0.000 0.715 36 K HN 0.220 nan 8.250 nan 0.000 0.439 37 S N 1.615 117.365 115.700 0.084 0.000 2.402 37 S HA -0.068 4.402 4.470 0.000 0.000 0.229 37 S C 2.100 176.737 174.600 0.063 0.000 1.021 37 S CA 0.730 58.981 58.200 0.086 0.000 0.974 37 S CB -0.555 62.690 63.200 0.075 0.000 0.800 37 S HN 0.157 nan 8.310 nan 0.000 0.484 38 L N 0.733 121.998 121.223 0.070 0.000 2.046 38 L HA 0.002 4.342 4.340 0.000 0.000 0.208 38 L C 2.544 179.483 176.870 0.115 0.000 1.077 38 L CA 1.278 56.154 54.840 0.061 0.000 0.747 38 L CB -0.571 41.552 42.059 0.107 0.000 0.896 38 L HN 0.321 nan 8.230 nan 0.000 0.432 39 I N -0.237 120.440 120.570 0.178 0.000 2.353 39 I HA -0.187 3.983 4.170 0.000 0.000 0.248 39 I C 2.749 178.978 176.117 0.187 0.000 1.119 39 I CA 0.896 62.345 61.300 0.249 0.000 1.417 39 I CB -0.447 37.703 38.000 0.250 0.000 1.078 39 I HN 0.151 nan 8.210 nan 0.000 0.421 40 A N 1.037 123.930 122.820 0.120 0.000 2.076 40 A HA -0.110 4.210 4.320 0.000 0.000 0.220 40 A C 2.355 179.981 177.584 0.069 0.000 1.160 40 A CA 1.850 53.944 52.037 0.096 0.000 0.653 40 A CB -1.161 17.905 19.000 0.110 0.000 0.801 40 A HN 0.480 nan 8.150 nan 0.000 0.455 41 G N -1.732 107.081 108.800 0.021 0.000 2.395 41 G HA2 -0.146 3.814 3.960 0.000 0.000 0.214 41 G HA3 -0.146 3.814 3.960 0.000 0.000 0.214 41 G C 1.460 176.324 174.900 -0.061 0.000 1.177 41 G CA 0.780 45.845 45.100 -0.057 0.000 0.794 41 G HN 0.629 nan 8.290 nan 0.000 0.532 42 H N -0.021 119.085 119.070 0.060 0.000 2.422 42 H HA -0.012 4.544 4.556 -0.000 0.000 0.298 42 H C 2.629 177.994 175.328 0.060 0.000 1.098 42 H CA 1.236 57.317 56.048 0.055 0.000 1.315 42 H CB 0.008 29.805 29.762 0.058 0.000 1.382 42 H HN 0.208 nan 8.280 nan 0.000 0.523 43 M N -0.173 119.535 119.600 0.181 0.000 2.156 43 M HA -0.078 4.402 4.480 0.000 0.000 0.264 43 M C 2.325 178.676 176.300 0.085 0.000 1.067 43 M CA 0.923 56.303 55.300 0.133 0.000 1.131 43 M CB -1.155 31.518 32.600 0.121 0.000 1.368 43 M HN 0.084 nan 8.290 nan 0.000 0.416 44 T N 0.737 115.329 114.554 0.064 0.000 2.737 44 T HA -0.167 4.183 4.350 0.000 0.000 0.269 44 T C 1.795 176.517 174.700 0.038 0.000 1.040 44 T CA 1.334 63.458 62.100 0.040 0.000 1.142 44 T CB -0.105 68.777 68.868 0.023 0.000 0.861 44 T HN 0.299 nan 8.240 nan 0.000 0.456 45 E N 0.617 120.844 120.200 0.045 0.000 2.047 45 E HA -0.004 4.346 4.350 0.000 0.000 0.191 45 E C 2.319 178.950 176.600 0.053 0.000 0.987 45 E CA 0.730 57.158 56.400 0.046 0.000 0.799 45 E CB -0.329 29.407 29.700 0.061 0.000 0.752 45 E HN 0.523 nan 8.360 nan 0.000 0.449 46 I N 0.592 121.203 120.570 0.069 0.000 2.179 46 I HA -0.302 3.868 4.170 0.000 0.000 0.242 46 I C 2.642 178.786 176.117 0.046 0.000 1.088 46 I CA 1.105 62.441 61.300 0.060 0.000 1.357 46 I CB -0.333 37.711 38.000 0.073 0.000 1.051 46 I HN 0.095 nan 8.210 nan 0.000 0.409 47 M N -0.037 119.590 119.600 0.046 0.000 2.108 47 M HA -0.273 4.207 4.480 0.000 0.000 0.261 47 M C 2.367 178.684 176.300 0.028 0.000 1.066 47 M CA 1.944 57.265 55.300 0.035 0.000 1.107 47 M CB -0.436 32.183 32.600 0.032 0.000 1.356 47 M HN 0.244 nan 8.290 nan 0.000 0.406 48 Q N 0.031 119.847 119.800 0.027 0.000 2.170 48 Q HA -0.105 4.235 4.340 0.000 0.000 0.203 48 Q C 1.852 177.865 176.000 0.021 0.000 0.976 48 Q CA 1.012 56.828 55.803 0.021 0.000 0.858 48 Q CB -0.213 28.537 28.738 0.019 0.000 0.907 48 Q HN 0.544 nan 8.270 nan 0.000 0.433 49 L N 0.286 121.524 121.223 0.026 0.000 2.622 49 L HA -0.063 4.277 4.340 0.000 0.000 0.233 49 L C 1.470 178.354 176.870 0.022 0.000 1.156 49 L CA 0.426 55.280 54.840 0.024 0.000 0.866 49 L CB 0.120 42.196 42.059 0.028 0.000 0.980 49 L HN 0.229 nan 8.230 nan 0.000 0.448 50 L N -1.117 120.120 121.223 0.023 0.000 2.766 50 L HA 0.213 4.553 4.340 0.000 0.000 0.242 50 L C 0.181 177.062 176.870 0.018 0.000 1.136 50 L CA -0.130 54.723 54.840 0.021 0.000 0.933 50 L CB 0.193 42.267 42.059 0.025 0.000 1.241 50 L HN 0.272 nan 8.230 nan 0.000 0.522 51 N N 0.802 119.512 118.700 0.016 0.000 2.862 51 N HA -0.123 4.617 4.740 0.000 0.000 0.246 51 N C -0.579 174.938 175.510 0.012 0.000 1.111 51 N CA 0.521 53.579 53.050 0.013 0.000 0.688 51 N CB -1.655 36.839 38.487 0.012 0.000 1.018 51 N HN 0.254 nan 8.380 nan 0.000 0.556 52 L N 0.597 121.829 121.223 0.014 0.000 2.289 52 L HA 0.278 4.618 4.340 0.000 0.000 0.285 52 L C 0.815 177.691 176.870 0.010 0.000 1.049 52 L CA -0.604 54.243 54.840 0.012 0.000 0.804 52 L CB 1.065 43.133 42.059 0.014 0.000 1.195 52 L HN -0.055 nan 8.230 nan 0.000 0.428 53 D N 3.467 123.872 120.400 0.008 0.000 2.498 53 D HA 0.108 4.748 4.640 0.000 0.000 0.229 53 D C 1.066 177.369 176.300 0.005 0.000 1.188 53 D CA 0.015 54.019 54.000 0.006 0.000 1.028 53 D CB 0.414 41.216 40.800 0.004 0.000 1.087 53 D HN 0.414 nan 8.370 nan 0.000 0.510 54 L N 2.096 123.323 121.223 0.006 0.000 2.549 54 L HA -0.074 4.266 4.340 0.000 0.000 0.230 54 L C 2.212 179.083 176.870 0.002 0.000 1.162 54 L CA 0.547 55.391 54.840 0.006 0.000 0.834 54 L CB -0.370 41.694 42.059 0.008 0.000 0.947 54 L HN 0.397 nan 8.230 nan 0.000 0.452 55 A N -0.413 122.408 122.820 0.001 0.000 2.014 55 A HA -0.167 4.153 4.320 0.000 0.000 0.218 55 A C 0.946 178.529 177.584 -0.002 0.000 1.163 55 A CA 0.486 52.522 52.037 -0.001 0.000 0.652 55 A CB -0.406 18.593 19.000 -0.001 0.000 0.808 55 A HN 0.380 nan 8.150 nan 0.000 0.449 56 D N 0.921 121.321 120.400 -0.001 0.000 2.450 56 D HA 0.043 4.683 4.640 0.000 0.000 0.247 56 D C 0.902 177.201 176.300 -0.003 0.000 1.162 56 D CA 0.384 54.383 54.000 -0.001 0.000 0.879 56 D CB 0.530 41.330 40.800 -0.000 0.000 1.163 56 D HN 0.422 nan 8.370 nan 0.000 0.472 57 D N 1.838 122.236 120.400 -0.004 0.000 2.417 57 D HA -0.200 4.440 4.640 0.000 0.000 0.225 57 D C 1.057 177.354 176.300 -0.005 0.000 0.983 57 D CA 0.435 54.432 54.000 -0.006 0.000 0.949 57 D CB 0.180 40.977 40.800 -0.006 0.000 0.879 57 D HN 0.228 nan 8.370 nan 0.000 0.520 58 S N 0.081 115.779 115.700 -0.004 0.000 2.357 58 S HA 0.069 4.539 4.470 0.000 0.000 0.209 58 S C 2.042 176.640 174.600 -0.002 0.000 1.023 58 S CA -0.155 58.043 58.200 -0.004 0.000 0.933 58 S CB -0.209 62.988 63.200 -0.004 0.000 0.897 58 S HN 0.227 nan 8.310 nan 0.000 0.529 59 L N 1.614 122.837 121.223 0.000 0.000 2.362 59 L HA 0.034 4.374 4.340 0.000 0.000 0.219 59 L C 2.540 179.414 176.870 0.007 0.000 1.134 59 L CA 0.568 55.410 54.840 0.003 0.000 0.807 59 L CB -0.546 41.516 42.059 0.005 0.000 0.927 59 L HN 0.433 nan 8.230 nan 0.000 0.447 60 M N -0.010 119.592 119.600 0.004 0.000 2.108 60 M HA -0.238 4.242 4.480 0.000 0.000 0.257 60 M C 1.696 178.003 176.300 0.011 0.000 1.071 60 M CA 1.793 57.096 55.300 0.004 0.000 1.093 60 M CB 0.079 32.677 32.600 -0.003 0.000 1.345 60 M HN 0.178 nan 8.290 nan 0.000 0.403 61 E N -1.055 119.154 120.200 0.015 0.000 2.474 61 E HA 0.045 4.395 4.350 0.000 0.000 0.195 61 E C 1.679 178.312 176.600 0.055 0.000 1.039 61 E CA 0.461 56.884 56.400 0.038 0.000 0.881 61 E CB -0.064 29.654 29.700 0.030 0.000 0.970 61 E HN 0.492 nan 8.360 nan 0.000 0.486 62 T N 1.431 116.001 114.554 0.026 0.000 2.708 62 T HA -0.104 4.246 4.350 0.000 0.000 0.266 62 T C -0.867 173.840 174.700 0.011 0.000 1.037 62 T CA 1.223 63.327 62.100 0.007 0.000 1.146 62 T CB -1.049 67.817 68.868 -0.004 0.000 0.865 62 T HN 0.138 nan 8.240 nan 0.000 0.435 63 P HA -0.144 nan 4.420 nan 0.000 0.216 63 P C 1.211 178.545 177.300 0.056 0.000 1.153 63 P CA 1.300 64.427 63.100 0.046 0.000 0.858 63 P CB -0.074 31.662 31.700 0.060 0.000 0.789 64 H N -0.663 118.402 119.070 -0.008 0.000 2.423 64 H HA 0.003 4.559 4.556 -0.000 0.000 0.297 64 H C 2.050 177.363 175.328 -0.025 0.000 1.075 64 H CA 1.493 57.537 56.048 -0.007 0.000 1.342 64 H CB -0.083 29.675 29.762 -0.007 0.000 1.395 64 H HN -0.089 nan 8.280 nan 0.000 0.530 65 R N -0.209 120.265 120.500 -0.042 0.000 2.061 65 R HA -0.045 4.295 4.340 0.000 0.000 0.230 65 R C 2.453 178.640 176.300 -0.189 0.000 1.140 65 R CA 1.607 57.640 56.100 -0.112 0.000 0.940 65 R CB -0.259 30.006 30.300 -0.059 0.000 0.839 65 R HN 0.349 nan 8.270 nan 0.000 0.429 66 I N 0.735 121.189 120.570 -0.192 0.000 2.315 66 I HA -0.298 3.872 4.170 0.000 0.000 0.251 66 I C 2.505 178.383 176.117 -0.398 0.000 1.125 66 I CA 1.279 62.369 61.300 -0.350 0.000 1.392 66 I CB -0.365 37.466 38.000 -0.282 0.000 1.065 66 I HN 0.257 nan 8.210 nan 0.000 0.424 67 A N 0.359 123.081 122.820 -0.164 0.000 1.897 67 A HA -0.192 4.128 4.320 0.000 0.000 0.215 67 A C 2.422 179.978 177.584 -0.046 0.000 1.181 67 A CA 1.256 53.286 52.037 -0.012 0.000 0.620 67 A CB -0.401 18.609 19.000 0.016 0.000 0.821 67 A HN 0.232 nan 8.150 nan 0.000 0.443 68 K N -0.579 119.718 120.400 -0.172 0.000 2.097 68 K HA -0.109 4.211 4.320 0.000 0.000 0.206 68 K C 2.037 178.571 176.600 -0.111 0.000 1.049 68 K CA 1.559 57.755 56.287 -0.152 0.000 0.933 68 K CB -0.264 32.098 32.500 -0.230 0.000 0.717 68 K HN 0.571 nan 8.250 nan 0.000 0.442 69 M N -0.201 119.290 119.600 -0.182 0.000 2.117 69 M HA -0.199 4.281 4.480 0.000 0.000 0.262 69 M C 1.483 177.693 176.300 -0.149 0.000 1.065 69 M CA 1.563 56.734 55.300 -0.215 0.000 1.114 69 M CB -0.101 32.297 32.600 -0.337 0.000 1.361 69 M HN 0.061 nan 8.290 nan 0.000 0.408 70 Y N -0.412 119.834 120.300 -0.088 0.000 2.314 70 Y HA -0.101 4.449 4.550 0.000 0.000 0.293 70 Y C 2.314 178.321 175.900 0.178 0.000 1.129 70 Y CA 0.953 59.078 58.100 0.041 0.000 1.201 70 Y CB -0.950 37.660 38.460 0.249 0.000 0.999 70 Y HN 0.077 nan 8.280 nan 0.000 0.541 71 V N -0.495 119.561 119.914 0.236 0.000 2.492 71 V HA -0.107 4.013 4.120 0.000 0.000 0.241 71 V C 1.503 177.654 176.094 0.096 0.000 1.041 71 V CA 1.756 64.156 62.300 0.166 0.000 1.057 71 V CB -0.220 31.672 31.823 0.114 0.000 0.711 71 V HN 0.234 nan 8.190 nan 0.000 0.468 72 D N -0.545 119.880 120.400 0.042 0.000 2.327 72 D HA 0.034 4.674 4.640 0.000 0.000 0.205 72 D C 1.525 177.821 176.300 -0.007 0.000 0.989 72 D CA 0.478 54.488 54.000 0.016 0.000 0.873 72 D CB 0.620 41.417 40.800 -0.004 0.000 0.955 72 D HN 0.562 nan 8.370 nan 0.000 0.515 73 E N 1.001 121.179 120.200 -0.036 0.000 2.799 73 E HA 0.158 4.508 4.350 0.000 0.000 0.298 73 E C 1.990 178.523 176.600 -0.112 0.000 0.805 73 E CA -0.314 56.039 56.400 -0.078 0.000 1.265 73 E CB -0.017 29.615 29.700 -0.113 0.000 2.052 73 E HN 0.057 nan 8.360 nan 0.000 0.541 74 I N -0.811 119.625 120.570 -0.223 0.000 3.102 74 I HA -0.068 4.102 4.170 0.000 0.000 0.278 74 I C 0.341 176.265 176.117 -0.323 0.000 1.316 74 I CA 1.132 62.232 61.300 -0.334 0.000 1.425 74 I CB -0.025 37.673 38.000 -0.505 0.000 1.073 74 I HN 0.049 nan 8.210 nan 0.000 0.503 75 F N 0.546 120.460 119.950 -0.061 0.000 2.856 75 F HA 0.200 4.727 4.527 0.000 0.000 0.338 75 F C 2.300 178.027 175.800 -0.122 0.000 1.100 75 F CA -0.278 57.661 58.000 -0.103 0.000 1.150 75 F CB -0.482 38.477 39.000 -0.067 0.000 1.101 75 F HN 0.130 nan 8.300 nan 0.000 0.548 76 S N -0.476 115.258 115.700 0.055 0.000 2.461 76 S HA -0.156 4.314 4.470 0.000 0.000 0.246 76 S C 2.165 176.703 174.600 -0.103 0.000 1.007 76 S CA 1.347 59.548 58.200 0.003 0.000 0.976 76 S CB -0.907 62.292 63.200 -0.001 0.000 0.763 76 S HN 0.368 nan 8.310 nan 0.000 0.508 77 G N 0.642 109.278 108.800 -0.272 0.000 2.920 77 G HA2 0.260 4.220 3.960 0.000 0.000 0.208 77 G HA3 0.260 4.220 3.960 0.000 0.000 0.208 77 G C 1.106 175.581 174.900 -0.710 0.000 1.159 77 G CA 0.038 44.642 45.100 -0.828 0.000 0.784 77 G HN 0.550 nan 8.290 nan 0.000 0.535 78 L N -0.299 120.762 121.223 -0.271 0.000 2.446 78 L HA 0.191 4.531 4.340 0.000 0.000 0.219 78 L C 0.353 177.216 176.870 -0.013 0.000 1.116 78 L CA 0.124 54.883 54.840 -0.135 0.000 0.844 78 L CB 0.301 42.305 42.059 -0.092 0.000 0.970 78 L HN 0.042 nan 8.230 nan 0.000 0.457 79 D N -1.272 119.134 120.400 0.010 0.000 2.414 79 D HA 0.077 4.717 4.640 0.000 0.000 0.232 79 D C 0.361 176.793 176.300 0.220 0.000 1.070 79 D CA -0.573 53.500 54.000 0.122 0.000 0.839 79 D CB 0.898 41.752 40.800 0.090 0.000 1.079 79 D HN -0.048 nan 8.370 nan 0.000 0.521 80 Y N 2.276 122.677 120.300 0.168 0.000 2.716 80 Y HA 0.009 4.559 4.550 -0.000 0.000 0.302 80 Y C 2.163 178.131 175.900 0.113 0.000 1.160 80 Y CA 0.766 58.991 58.100 0.209 0.000 1.362 80 Y CB -0.218 38.245 38.460 0.006 0.000 0.988 80 Y HN 0.594 nan 8.280 nan 0.000 0.546 81 A N -0.274 122.669 122.820 0.206 0.000 2.119 81 A HA -0.100 4.220 4.320 0.000 0.000 0.217 81 A C 1.746 179.396 177.584 0.110 0.000 1.153 81 A CA 1.121 53.234 52.037 0.126 0.000 0.692 81 A CB -0.219 18.837 19.000 0.093 0.000 0.799 81 A HN 0.365 nan 8.150 nan 0.000 0.458 82 N N -1.157 117.638 118.700 0.158 0.000 2.236 82 N HA 0.104 4.844 4.740 0.000 0.000 0.196 82 N C -0.336 175.171 175.510 -0.006 0.000 1.114 82 N CA -0.210 52.919 53.050 0.132 0.000 0.859 82 N CB -0.007 38.601 38.487 0.202 0.000 0.982 82 N HN 0.430 nan 8.380 nan 0.000 0.493 83 F N 4.866 124.578 119.950 -0.397 0.000 2.608 83 F HA 0.092 4.619 4.527 0.000 0.000 0.380 83 F C -1.525 173.993 175.800 -0.470 0.000 1.083 83 F CA -1.854 55.577 58.000 -0.948 0.000 1.266 83 F CB 0.371 38.941 39.000 -0.717 0.000 1.076 83 F HN 0.010 nan 8.300 nan 0.000 0.574 84 P HA -0.023 nan 4.420 nan 0.000 0.266 84 P C -1.259 175.860 177.300 -0.301 0.000 1.195 84 P CA -0.149 62.661 63.100 -0.483 0.000 0.768 84 P CB 0.458 31.837 31.700 -0.534 0.000 0.838 85 K N 2.612 122.926 120.400 -0.144 0.000 2.447 85 K HA 0.207 4.527 4.320 0.000 0.000 0.281 85 K C 0.228 176.787 176.600 -0.068 0.000 1.031 85 K CA -0.128 56.124 56.287 -0.059 0.000 1.019 85 K CB 0.138 32.614 32.500 -0.040 0.000 0.918 85 K HN 0.378 nan 8.250 nan 0.000 0.476 86 I N 3.523 124.085 120.570 -0.014 0.000 2.339 86 I HA 0.117 4.287 4.170 0.000 0.000 0.290 86 I C 0.448 176.565 176.117 0.001 0.000 0.994 86 I CA -0.398 60.895 61.300 -0.013 0.000 1.191 86 I CB 0.990 39.015 38.000 0.042 0.000 1.343 86 I HN 0.642 nan 8.210 nan 0.000 0.458 87 T N 5.803 120.351 114.554 -0.010 0.000 2.812 87 T HA 0.816 5.166 4.350 0.000 0.000 0.282 87 T C -0.450 174.253 174.700 0.005 0.000 0.990 87 T CA -0.671 61.429 62.100 0.001 0.000 0.960 87 T CB 1.623 70.490 68.868 -0.002 0.000 0.948 87 T HN 0.321 nan 8.240 nan 0.000 0.438 88 L N 3.081 124.312 121.223 0.014 0.000 2.286 88 L HA 0.794 5.135 4.340 0.000 0.000 0.265 88 L C -0.274 176.613 176.870 0.028 0.000 1.012 88 L CA -1.706 53.148 54.840 0.023 0.000 0.818 88 L CB 1.933 44.007 42.059 0.025 0.000 1.337 88 L HN 0.800 nan 8.230 nan 0.000 0.438 89 I N -2.337 118.257 120.570 0.039 0.000 2.619 89 I HA 0.467 4.637 4.170 0.000 0.000 0.292 89 I C -0.568 175.575 176.117 0.044 0.000 1.100 89 I CA -0.700 60.622 61.300 0.037 0.000 1.043 89 I CB 2.133 40.155 38.000 0.037 0.000 1.239 89 I HN 0.595 nan 8.210 nan 0.000 0.420 90 E N 3.785 124.007 120.200 0.035 0.000 2.465 90 E HA -0.080 4.270 4.350 0.000 0.000 0.260 90 E C -0.014 176.609 176.600 0.039 0.000 0.980 90 E CA -0.067 56.354 56.400 0.036 0.000 0.927 90 E CB 0.541 30.257 29.700 0.027 0.000 0.934 90 E HN 0.641 nan 8.360 nan 0.000 0.459 91 N N 4.275 123.002 118.700 0.045 0.000 3.027 91 N HA -0.043 4.697 4.740 0.000 0.000 0.309 91 N C -0.016 175.511 175.510 0.028 0.000 1.222 91 N CA 0.355 53.430 53.050 0.042 0.000 1.187 91 N CB 0.066 38.583 38.487 0.050 0.000 1.458 91 N HN 0.389 nan 8.380 nan 0.000 0.535 92 K N 0.540 120.955 120.400 0.024 0.000 2.504 92 K HA -0.027 4.293 4.320 0.000 0.000 0.195 92 K C 0.541 177.149 176.600 0.014 0.000 1.036 92 K CA 0.773 57.071 56.287 0.018 0.000 0.984 92 K CB 0.155 32.665 32.500 0.016 0.000 0.788 92 K HN 0.409 nan 8.250 nan 0.000 0.488 93 M N -0.047 119.561 119.600 0.014 0.000 2.383 93 M HA 0.116 4.596 4.480 0.000 0.000 0.247 93 M C 0.099 176.402 176.300 0.005 0.000 1.117 93 M CA 0.114 55.420 55.300 0.009 0.000 0.995 93 M CB 0.306 32.911 32.600 0.009 0.000 1.480 93 M HN -0.187 nan 8.290 nan 0.000 0.485 94 K N 0.836 121.241 120.400 0.007 0.000 3.003 94 K HA -0.128 4.192 4.320 0.000 0.000 0.257 94 K C -1.096 175.501 176.600 -0.005 0.000 0.958 94 K CA 0.176 56.465 56.287 0.004 0.000 0.707 94 K CB -1.601 30.901 32.500 0.002 0.000 1.279 94 K HN 0.281 nan 8.250 nan 0.000 0.479 95 V N 2.321 122.230 119.914 -0.009 0.000 2.442 95 V HA -0.068 4.052 4.120 0.000 0.000 0.272 95 V C 1.402 177.473 176.094 -0.038 0.000 0.989 95 V CA 0.962 63.245 62.300 -0.028 0.000 1.123 95 V CB 0.269 32.066 31.823 -0.044 0.000 1.008 95 V HN 0.478 nan 8.190 nan 0.000 0.469 96 D N 2.203 122.583 120.400 -0.034 0.000 2.363 96 D HA 0.070 4.710 4.640 0.000 0.000 0.214 96 D C 0.381 176.649 176.300 -0.052 0.000 1.093 96 D CA -0.193 53.784 54.000 -0.039 0.000 0.837 96 D CB 0.790 41.572 40.800 -0.030 0.000 0.948 96 D HN 0.477 nan 8.370 nan 0.000 0.507 97 E N 0.881 121.049 120.200 -0.053 0.000 2.232 97 E HA 0.329 4.679 4.350 0.000 0.000 0.264 97 E C 0.661 177.224 176.600 -0.062 0.000 0.973 97 E CA -0.747 55.625 56.400 -0.047 0.000 0.849 97 E CB 2.086 31.771 29.700 -0.026 0.000 1.198 97 E HN 0.246 nan 8.360 nan 0.000 0.407 98 M N -0.890 118.696 119.600 -0.023 0.000 2.202 98 M HA 0.439 4.919 4.480 0.000 0.000 0.316 98 M C -0.427 175.850 176.300 -0.038 0.000 1.138 98 M CA -0.519 54.778 55.300 -0.006 0.000 1.151 98 M CB 0.523 33.230 32.600 0.179 0.000 1.422 98 M HN -0.017 nan 8.290 nan 0.000 0.471 99 V N 1.449 121.305 119.914 -0.096 0.000 2.409 99 V HA 0.373 4.493 4.120 0.000 0.000 0.290 99 V C -0.508 175.637 176.094 0.086 0.000 1.017 99 V CA -0.474 61.796 62.300 -0.051 0.000 0.841 99 V CB 1.758 33.478 31.823 -0.171 0.000 1.003 99 V HN 1.035 nan 8.190 nan 0.000 0.426 100 T N 4.380 119.011 114.554 0.129 0.000 2.824 100 T HA 0.617 4.967 4.350 0.000 0.000 0.280 100 T C -0.339 174.446 174.700 0.142 0.000 0.995 100 T CA -0.456 61.752 62.100 0.180 0.000 1.009 100 T CB 1.869 70.855 68.868 0.197 0.000 0.955 100 T HN 0.300 nan 8.240 nan 0.000 0.452 101 V N 4.852 124.856 119.914 0.149 0.000 2.350 101 V HA 0.473 4.593 4.120 0.000 0.000 0.285 101 V C 0.285 176.437 176.094 0.097 0.000 1.014 101 V CA -0.950 61.415 62.300 0.108 0.000 0.831 101 V CB 0.932 32.818 31.823 0.104 0.000 1.000 101 V HN 0.828 nan 8.190 nan 0.000 0.433 102 R N 2.347 122.892 120.500 0.075 0.000 2.758 102 R HA 0.626 4.966 4.340 0.000 0.000 0.265 102 R C -0.656 175.671 176.300 0.045 0.000 1.016 102 R CA -0.741 55.399 56.100 0.068 0.000 1.040 102 R CB 0.886 31.240 30.300 0.089 0.000 1.152 102 R HN 0.516 nan 8.270 nan 0.000 0.503 103 D N 0.500 120.922 120.400 0.037 0.000 2.708 103 D HA -0.159 4.481 4.640 0.000 0.000 0.236 103 D C -0.350 175.954 176.300 0.007 0.000 1.146 103 D CA 0.988 54.995 54.000 0.013 0.000 0.662 103 D CB -1.073 39.728 40.800 0.002 0.000 1.059 103 D HN 0.508 nan 8.370 nan 0.000 0.428 104 I N 0.778 121.359 120.570 0.018 0.000 2.533 104 I HA -0.030 4.140 4.170 0.000 0.000 0.284 104 I C 1.239 177.359 176.117 0.006 0.000 1.109 104 I CA 0.243 61.553 61.300 0.017 0.000 1.412 104 I CB 0.609 38.627 38.000 0.030 0.000 1.396 104 I HN -0.198 nan 8.210 nan 0.000 0.543 105 T N 8.028 122.581 114.554 -0.003 0.000 2.853 105 T HA 0.260 4.610 4.350 0.000 0.000 0.298 105 T C -0.238 174.459 174.700 -0.005 0.000 0.978 105 T CA 0.059 62.153 62.100 -0.010 0.000 1.152 105 T CB 0.275 69.133 68.868 -0.016 0.000 0.914 105 T HN 0.351 nan 8.240 nan 0.000 0.539 106 L N 4.714 125.934 121.223 -0.007 0.000 2.404 106 L HA 0.562 4.902 4.340 0.000 0.000 0.272 106 L C -0.253 176.609 176.870 -0.013 0.000 0.980 106 L CA -0.543 54.296 54.840 -0.002 0.000 0.836 106 L CB 1.551 43.614 42.059 0.007 0.000 1.238 106 L HN 0.723 nan 8.230 nan 0.000 0.408 107 T N 0.691 115.234 114.554 -0.018 0.000 2.791 107 T HA 0.669 5.019 4.350 0.000 0.000 0.288 107 T C -0.387 174.295 174.700 -0.030 0.000 0.999 107 T CA -0.539 61.543 62.100 -0.029 0.000 0.952 107 T CB 1.704 70.546 68.868 -0.044 0.000 0.938 107 T HN 0.498 nan 8.240 nan 0.000 0.444 108 S N 1.666 117.350 115.700 -0.026 0.000 2.851 108 S HA 0.878 5.348 4.470 0.000 0.000 0.313 108 S C -1.129 173.468 174.600 -0.006 0.000 1.163 108 S CA -0.664 57.528 58.200 -0.013 0.000 0.850 108 S CB 1.673 64.878 63.200 0.009 0.000 1.245 108 S HN 0.918 nan 8.310 nan 0.000 0.558 109 T N 1.132 115.702 114.554 0.028 0.000 2.921 109 T HA 0.364 4.714 4.350 0.000 0.000 0.297 109 T C -0.336 174.433 174.700 0.114 0.000 1.013 109 T CA -0.571 61.561 62.100 0.052 0.000 0.990 109 T CB 0.618 69.487 68.868 0.001 0.000 1.023 109 T HN 0.916 nan 8.240 nan 0.000 0.447 110 C N 3.986 123.403 119.300 0.196 0.000 2.624 110 C HA 0.285 4.745 4.460 0.000 0.000 0.397 110 C C 1.833 176.976 174.990 0.255 0.000 1.331 110 C CA -0.330 58.846 59.018 0.264 0.000 1.716 110 C CB -1.123 26.827 27.740 0.349 0.000 2.452 110 C HN 1.096 nan 8.230 nan 0.000 0.586 111 E N 3.324 123.643 120.200 0.198 0.000 2.333 111 E HA -0.155 4.195 4.350 0.000 0.000 0.198 111 E C 1.703 178.490 176.600 0.312 0.000 1.007 111 E CA 1.462 58.006 56.400 0.240 0.000 0.845 111 E CB -0.082 29.698 29.700 0.132 0.000 0.766 111 E HN 0.895 nan 8.360 nan 0.000 0.507 112 S N -0.146 115.690 115.700 0.227 0.000 2.461 112 S HA -0.078 4.392 4.470 0.000 0.000 0.228 112 S C 1.463 176.027 174.600 -0.060 0.000 1.005 112 S CA 0.601 58.853 58.200 0.086 0.000 0.942 112 S CB -0.289 62.971 63.200 0.100 0.000 0.776 112 S HN 0.443 nan 8.310 nan 0.000 0.514 113 H N -1.327 117.882 119.070 0.231 0.000 3.398 113 H HA 0.287 4.843 4.556 0.000 0.000 0.260 113 H C -0.678 174.868 175.328 0.363 0.000 1.189 113 H CA -0.259 55.918 56.048 0.214 0.000 1.145 113 H CB 0.450 30.311 29.762 0.165 0.000 1.599 113 H HN 0.279 nan 8.280 nan 0.000 0.615 114 F N 1.294 121.375 119.950 0.219 0.000 2.983 114 F HA -0.198 4.329 4.527 0.000 0.000 0.288 114 F C -0.417 175.515 175.800 0.220 0.000 0.980 114 F CA 0.167 58.306 58.000 0.232 0.000 0.965 114 F CB -1.810 37.319 39.000 0.217 0.000 0.967 114 F HN -0.117 nan 8.300 nan 0.000 0.800 115 V N 0.305 120.413 119.914 0.323 0.000 2.588 115 V HA 0.386 4.506 4.120 0.000 0.000 0.304 115 V C 0.531 176.729 176.094 0.173 0.000 1.042 115 V CA -0.893 61.542 62.300 0.224 0.000 0.877 115 V CB 2.277 34.238 31.823 0.229 0.000 0.996 115 V HN 0.281 nan 8.190 nan 0.000 0.425 116 T N 6.616 121.226 114.554 0.093 0.000 2.720 116 T HA -0.009 4.341 4.350 0.000 0.000 0.255 116 T C -0.130 174.685 174.700 0.192 0.000 1.021 116 T CA 1.063 63.200 62.100 0.061 0.000 1.145 116 T CB -0.384 68.409 68.868 -0.125 0.000 1.036 116 T HN 0.401 nan 8.240 nan 0.000 0.479 117 I N 2.857 123.475 120.570 0.080 0.000 2.410 117 I HA 0.319 4.489 4.170 0.000 0.000 0.286 117 I C -0.172 175.945 176.117 0.000 0.000 1.009 117 I CA -0.716 60.565 61.300 -0.033 0.000 1.111 117 I CB 1.869 39.765 38.000 -0.173 0.000 1.262 117 I HN 0.555 nan 8.210 nan 0.000 0.443 118 D N 4.680 125.110 120.400 0.051 0.000 2.344 118 D HA 0.739 5.379 4.640 0.000 0.000 0.239 118 D C -0.269 176.018 176.300 -0.021 0.000 1.064 118 D CA -0.052 53.979 54.000 0.053 0.000 0.829 118 D CB 1.587 42.493 40.800 0.177 0.000 1.129 118 D HN 0.734 nan 8.370 nan 0.000 0.506 119 G N 1.851 110.635 108.800 -0.028 0.000 2.576 119 G HA2 0.469 4.429 3.960 0.000 0.000 0.290 119 G HA3 0.469 4.429 3.960 0.000 0.000 0.290 119 G C -1.483 173.404 174.900 -0.023 0.000 1.442 119 G CA -0.828 44.251 45.100 -0.036 0.000 0.792 119 G HN 0.293 nan 8.290 nan 0.000 0.491 120 K N -0.330 120.057 120.400 -0.022 0.000 2.164 120 K HA 0.832 5.152 4.320 0.000 0.000 0.258 120 K C -0.108 176.493 176.600 0.001 0.000 0.951 120 K CA -0.180 56.098 56.287 -0.015 0.000 0.844 120 K CB 1.899 34.384 32.500 -0.026 0.000 1.099 120 K HN 0.868 nan 8.250 nan 0.000 0.435 121 A N 1.508 124.337 122.820 0.014 0.000 2.350 121 A HA 0.729 5.049 4.320 0.000 0.000 0.324 121 A C -0.975 176.637 177.584 0.047 0.000 1.118 121 A CA -0.572 51.485 52.037 0.034 0.000 0.783 121 A CB 1.157 20.183 19.000 0.043 0.000 1.236 121 A HN 0.560 nan 8.150 nan 0.000 0.457 122 T N 1.693 116.288 114.554 0.069 0.000 2.890 122 T HA 0.536 4.886 4.350 0.000 0.000 0.295 122 T C -0.830 173.986 174.700 0.195 0.000 0.993 122 T CA -0.261 61.897 62.100 0.097 0.000 0.979 122 T CB 1.053 69.936 68.868 0.024 0.000 0.967 122 T HN 0.504 nan 8.240 nan 0.000 0.441 123 V N 2.368 122.389 119.914 0.179 0.000 2.628 123 V HA 0.957 5.077 4.120 0.000 0.000 0.306 123 V C -0.166 176.044 176.094 0.193 0.000 1.045 123 V CA -0.776 61.618 62.300 0.156 0.000 0.905 123 V CB 1.723 33.597 31.823 0.084 0.000 0.997 123 V HN 1.073 nan 8.190 nan 0.000 0.436 124 A N 4.011 126.871 122.820 0.068 0.000 2.539 124 A HA 1.006 5.326 4.320 0.000 0.000 0.296 124 A C -1.539 176.052 177.584 0.013 0.000 1.073 124 A CA -0.576 51.515 52.037 0.090 0.000 0.700 124 A CB 2.012 21.116 19.000 0.173 0.000 1.296 124 A HN 1.506 nan 8.150 nan 0.000 0.405 125 Y N -0.952 119.379 120.300 0.052 0.000 2.592 125 Y HA 0.738 5.288 4.550 0.000 0.000 0.334 125 Y C -1.584 174.458 175.900 0.236 0.000 1.136 125 Y CA -1.581 56.610 58.100 0.152 0.000 1.042 125 Y CB 0.895 39.394 38.460 0.066 0.000 1.325 125 Y HN 0.503 nan 8.280 nan 0.000 0.457 126 I N 4.328 125.012 120.570 0.190 0.000 2.307 126 I HA 0.365 4.535 4.170 0.000 0.000 0.287 126 I C -2.406 173.713 176.117 0.003 0.000 1.054 126 I CA -2.021 59.259 61.300 -0.035 0.000 1.218 126 I CB 1.105 39.091 38.000 -0.023 0.000 1.398 126 I HN 0.389 nan 8.210 nan 0.000 0.475 127 P HA -0.050 nan 4.420 nan 0.000 0.266 127 P C -0.067 177.284 177.300 0.086 0.000 1.180 127 P CA 0.353 63.503 63.100 0.082 0.000 0.765 127 P CB 1.160 32.857 31.700 -0.006 0.000 0.806 128 K N 1.649 122.122 120.400 0.122 0.000 4.650 128 K HA 0.119 4.439 4.320 0.000 0.000 0.256 128 K C 0.371 177.010 176.600 0.065 0.000 1.139 128 K CA -0.244 56.088 56.287 0.076 0.000 1.927 128 K CB 0.043 32.590 32.500 0.078 0.000 2.928 128 K HN 0.180 nan 8.250 nan 0.000 0.661 129 D N 1.074 121.512 120.400 0.063 0.000 2.340 129 D HA 0.056 4.696 4.640 0.000 0.000 0.220 129 D C -0.264 176.071 176.300 0.059 0.000 1.039 129 D CA 0.310 54.340 54.000 0.050 0.000 0.866 129 D CB 0.624 41.447 40.800 0.038 0.000 0.913 129 D HN 0.316 nan 8.370 nan 0.000 0.523 130 S N -1.318 114.434 115.700 0.086 0.000 2.565 130 S HA 0.543 5.013 4.470 0.000 0.000 0.269 130 S C -1.022 173.673 174.600 0.157 0.000 1.153 130 S CA -0.893 57.363 58.200 0.093 0.000 0.835 130 S CB 2.436 65.676 63.200 0.068 0.000 1.122 130 S HN -0.179 nan 8.310 nan 0.000 0.462 131 V N 2.151 122.153 119.914 0.147 0.000 2.483 131 V HA 0.484 4.604 4.120 0.000 0.000 0.297 131 V C -0.220 175.964 176.094 0.152 0.000 1.027 131 V CA -0.702 61.735 62.300 0.228 0.000 0.855 131 V CB 1.456 33.382 31.823 0.172 0.000 0.995 131 V HN 0.951 nan 8.190 nan 0.000 0.424 132 I N 3.800 124.445 120.570 0.125 0.000 2.575 132 I HA 0.473 4.643 4.170 0.000 0.000 0.285 132 I C 1.189 177.334 176.117 0.048 0.000 1.085 132 I CA 0.186 61.494 61.300 0.014 0.000 1.403 132 I CB 0.932 38.850 38.000 -0.137 0.000 1.409 132 I HN 0.764 nan 8.210 nan 0.000 0.557 133 G N 7.104 115.916 108.800 0.020 0.000 2.272 133 G HA2 0.068 4.028 3.960 0.000 0.000 0.247 133 G HA3 0.068 4.028 3.960 0.000 0.000 0.247 133 G C 0.885 175.797 174.900 0.019 0.000 1.272 133 G CA -0.365 44.747 45.100 0.021 0.000 0.921 133 G HN 0.836 nan 8.290 nan 0.000 0.495 134 L N 2.575 123.821 121.223 0.039 0.000 1.991 134 L HA -0.295 4.045 4.340 0.000 0.000 0.221 134 L C 3.254 180.132 176.870 0.014 0.000 1.079 134 L CA 2.246 57.111 54.840 0.042 0.000 0.778 134 L CB -0.605 41.481 42.059 0.045 0.000 0.893 134 L HN 0.745 nan 8.230 nan 0.000 0.437 135 S N -0.906 114.794 115.700 -0.001 0.000 2.440 135 S HA -0.165 4.305 4.470 0.000 0.000 0.238 135 S C 1.840 176.416 174.600 -0.040 0.000 1.010 135 S CA 0.827 59.016 58.200 -0.018 0.000 0.972 135 S CB -0.281 62.905 63.200 -0.023 0.000 0.774 135 S HN 0.322 nan 8.310 nan 0.000 0.501 136 K N 1.589 121.960 120.400 -0.048 0.000 2.148 136 K HA 0.183 4.503 4.320 0.000 0.000 0.204 136 K C 1.934 178.485 176.600 -0.082 0.000 1.050 136 K CA 0.896 57.131 56.287 -0.086 0.000 0.942 136 K CB -0.666 31.784 32.500 -0.082 0.000 0.724 136 K HN 0.529 nan 8.250 nan 0.000 0.446 137 I N 1.384 121.927 120.570 -0.045 0.000 2.614 137 I HA -0.206 3.964 4.170 0.000 0.000 0.258 137 I C 1.779 177.892 176.117 -0.007 0.000 1.189 137 I CA 0.704 61.988 61.300 -0.026 0.000 1.462 137 I CB -0.247 37.758 38.000 0.007 0.000 1.092 137 I HN 0.194 nan 8.210 nan 0.000 0.442 138 N N 1.212 119.902 118.700 -0.017 0.000 2.258 138 N HA -0.028 4.712 4.740 0.000 0.000 0.183 138 N C 1.863 177.355 175.510 -0.031 0.000 1.029 138 N CA 0.769 53.813 53.050 -0.011 0.000 0.857 138 N CB -0.069 38.411 38.487 -0.012 0.000 1.008 138 N HN 0.347 nan 8.380 nan 0.000 0.433 139 R N 0.935 121.392 120.500 -0.071 0.000 2.159 139 R HA -0.011 4.329 4.340 0.000 0.000 0.237 139 R C 2.118 178.331 176.300 -0.145 0.000 1.131 139 R CA 0.787 56.820 56.100 -0.112 0.000 0.982 139 R CB -0.381 29.821 30.300 -0.163 0.000 0.868 139 R HN 0.289 nan 8.270 nan 0.000 0.453 140 I N 0.437 120.921 120.570 -0.143 0.000 2.233 140 I HA -0.206 3.964 4.170 0.000 0.000 0.243 140 I C 2.263 178.448 176.117 0.114 0.000 1.093 140 I CA 0.925 62.159 61.300 -0.111 0.000 1.380 140 I CB -0.110 37.869 38.000 -0.035 0.000 1.067 140 I HN -0.069 nan 8.210 nan 0.000 0.413 141 V N 0.369 120.345 119.914 0.103 0.000 2.407 141 V HA -0.267 3.853 4.120 0.000 0.000 0.248 141 V C 2.351 178.518 176.094 0.121 0.000 1.055 141 V CA 1.603 63.989 62.300 0.144 0.000 1.049 141 V CB -0.576 31.298 31.823 0.084 0.000 0.662 141 V HN 0.467 nan 8.190 nan 0.000 0.455 142 Q N -1.579 118.255 119.800 0.057 0.000 2.331 142 Q HA -0.045 4.295 4.340 0.000 0.000 0.203 142 Q C 1.996 178.002 176.000 0.010 0.000 0.944 142 Q CA 0.909 56.727 55.803 0.025 0.000 0.892 142 Q CB -0.151 28.585 28.738 -0.004 0.000 0.983 142 Q HN 0.682 nan 8.270 nan 0.000 0.482 143 F N 0.773 120.612 119.950 -0.186 0.000 2.031 143 F HA -0.219 4.308 4.527 0.000 0.000 0.295 143 F C 1.664 177.305 175.800 -0.264 0.000 1.133 143 F CA 1.380 59.181 58.000 -0.330 0.000 1.188 143 F CB -0.523 38.101 39.000 -0.626 0.000 0.974 143 F HN -0.073 nan 8.300 nan 0.000 0.473 144 F N 0.681 120.595 119.950 -0.059 0.000 2.333 144 F HA -0.034 4.493 4.527 -0.000 0.000 0.300 144 F C 2.469 178.199 175.800 -0.118 0.000 1.083 144 F CA 0.907 58.821 58.000 -0.143 0.000 1.395 144 F CB -1.461 37.577 39.000 0.063 0.000 1.056 144 F HN 0.127 nan 8.300 nan 0.000 0.529 145 A N -0.904 121.960 122.820 0.073 0.000 1.929 145 A HA -0.086 4.234 4.320 0.000 0.000 0.216 145 A C 1.533 179.111 177.584 -0.010 0.000 1.176 145 A CA 0.608 52.669 52.037 0.040 0.000 0.628 145 A CB -0.414 18.606 19.000 0.032 0.000 0.816 145 A HN 0.145 nan 8.150 nan 0.000 0.444 146 Q N 1.141 120.896 119.800 -0.074 0.000 3.151 146 Q HA 0.234 4.574 4.340 0.000 0.000 0.277 146 Q C -0.520 175.480 176.000 0.001 0.000 1.343 146 Q CA 0.571 56.335 55.803 -0.066 0.000 0.925 146 Q CB -0.494 28.176 28.738 -0.113 0.000 1.771 146 Q HN 0.561 nan 8.270 nan 0.000 0.514 147 R N 0.114 120.669 120.500 0.092 0.000 2.716 147 R HA 0.425 4.766 4.340 0.000 0.000 0.271 147 R C -2.896 173.453 176.300 0.082 0.000 1.028 147 R CA -2.065 54.087 56.100 0.085 0.000 0.883 147 R CB 1.382 31.655 30.300 -0.044 0.000 1.250 147 R HN -0.014 nan 8.270 nan 0.000 0.465 148 P HA 0.123 nan 4.420 nan 0.000 0.281 148 P C -0.920 176.359 177.300 -0.034 0.000 1.286 148 P CA -0.066 62.925 63.100 -0.182 0.000 0.772 148 P CB 0.869 32.315 31.700 -0.424 0.000 0.862 149 Q N 1.525 121.348 119.800 0.039 0.000 2.418 149 Q HA 0.618 4.958 4.340 0.000 0.000 0.276 149 Q C -0.888 175.171 176.000 0.098 0.000 1.081 149 Q CA -0.926 54.917 55.803 0.067 0.000 0.864 149 Q CB 2.398 31.183 28.738 0.078 0.000 1.384 149 Q HN 0.076 nan 8.270 nan 0.000 0.467 150 V N 1.851 121.816 119.914 0.086 0.000 2.462 150 V HA 0.065 4.185 4.120 0.000 0.000 0.288 150 V C 1.095 177.240 176.094 0.084 0.000 1.020 150 V CA -0.243 62.105 62.300 0.080 0.000 0.857 150 V CB 1.515 33.365 31.823 0.045 0.000 1.013 150 V HN 0.787 nan 8.190 nan 0.000 0.431 151 Q N 2.861 122.740 119.800 0.132 0.000 2.065 151 Q HA -0.321 4.019 4.340 0.000 0.000 0.213 151 Q C 1.678 177.719 176.000 0.070 0.000 1.012 151 Q CA 3.008 58.888 55.803 0.128 0.000 0.876 151 Q CB 0.179 29.037 28.738 0.201 0.000 0.954 151 Q HN 0.881 nan 8.270 nan 0.000 0.413 152 E N -0.236 119.994 120.200 0.050 0.000 2.114 152 E HA -0.251 4.099 4.350 0.000 0.000 0.199 152 E C 1.909 178.518 176.600 0.016 0.000 1.008 152 E CA 1.709 58.126 56.400 0.029 0.000 0.810 152 E CB -0.225 29.486 29.700 0.018 0.000 0.739 152 E HN 0.293 nan 8.360 nan 0.000 0.456 153 R N 0.136 120.646 120.500 0.016 0.000 2.062 153 R HA -0.100 4.240 4.340 0.000 0.000 0.229 153 R C 2.303 178.593 176.300 -0.016 0.000 1.128 153 R CA 0.961 57.061 56.100 -0.001 0.000 0.960 153 R CB -0.338 29.967 30.300 0.008 0.000 0.855 153 R HN 0.222 nan 8.270 nan 0.000 0.432 154 L N 1.161 122.390 121.223 0.010 0.000 1.990 154 L HA -0.199 4.141 4.340 0.000 0.000 0.213 154 L C 1.958 178.817 176.870 -0.019 0.000 1.072 154 L CA 2.364 57.209 54.840 0.009 0.000 0.755 154 L CB -0.912 41.180 42.059 0.055 0.000 0.889 154 L HN 0.204 nan 8.230 nan 0.000 0.432 155 T N -0.493 114.063 114.554 0.004 0.000 2.665 155 T HA -0.240 4.110 4.350 0.000 0.000 0.268 155 T C 1.817 176.496 174.700 -0.035 0.000 1.035 155 T CA 1.775 63.876 62.100 0.001 0.000 1.151 155 T CB -0.335 68.545 68.868 0.020 0.000 0.862 155 T HN 0.474 nan 8.240 nan 0.000 0.438 156 Q N 1.068 120.840 119.800 -0.048 0.000 2.079 156 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 156 Q C 2.556 178.477 176.000 -0.132 0.000 0.974 156 Q CA 1.257 57.020 55.803 -0.068 0.000 0.840 156 Q CB -0.369 28.339 28.738 -0.051 0.000 0.898 156 Q HN 0.695 nan 8.270 nan 0.000 0.430 157 Q N 0.139 119.813 119.800 -0.209 0.000 2.061 157 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 157 Q C 2.211 177.909 176.000 -0.503 0.000 0.984 157 Q CA 0.972 56.502 55.803 -0.455 0.000 0.846 157 Q CB -0.141 28.186 28.738 -0.685 0.000 0.902 157 Q HN 0.317 nan 8.270 nan 0.000 0.421 158 I N 0.802 121.196 120.570 -0.294 0.000 2.127 158 I HA -0.266 3.904 4.170 0.000 0.000 0.241 158 I C 2.430 178.512 176.117 -0.058 0.000 1.075 158 I CA 1.013 62.262 61.300 -0.084 0.000 1.334 158 I CB -1.202 36.810 38.000 0.021 0.000 1.040 158 I HN 0.264 nan 8.210 nan 0.000 0.405 159 L N 1.267 122.447 121.223 -0.072 0.000 1.951 159 L HA -0.253 4.087 4.340 0.000 0.000 0.222 159 L C 2.491 179.334 176.870 -0.044 0.000 1.078 159 L CA 2.065 56.869 54.840 -0.060 0.000 0.778 159 L CB -0.877 41.145 42.059 -0.061 0.000 0.893 159 L HN 0.072 nan 8.230 nan 0.000 0.436 160 I N 0.179 120.715 120.570 -0.057 0.000 2.113 160 I HA -0.351 3.819 4.170 0.000 0.000 0.242 160 I C 2.756 178.880 176.117 0.011 0.000 1.064 160 I CA 1.807 63.089 61.300 -0.030 0.000 1.320 160 I CB -2.112 35.861 38.000 -0.046 0.000 1.028 160 I HN 0.464 nan 8.210 nan 0.000 0.406 161 A N 0.860 123.695 122.820 0.025 0.000 1.917 161 A HA -0.206 4.114 4.320 0.000 0.000 0.219 161 A C 2.448 180.128 177.584 0.160 0.000 1.182 161 A CA 1.687 53.834 52.037 0.184 0.000 0.633 161 A CB -0.877 18.379 19.000 0.427 0.000 0.819 161 A HN 0.450 nan 8.150 nan 0.000 0.448 162 L N -1.065 120.210 121.223 0.086 0.000 2.044 162 L HA -0.228 4.112 4.340 0.000 0.000 0.205 162 L C 2.952 179.822 176.870 -0.001 0.000 1.075 162 L CA 1.502 56.356 54.840 0.022 0.000 0.747 162 L CB -0.740 41.301 42.059 -0.030 0.000 0.903 162 L HN 0.508 nan 8.230 nan 0.000 0.435 163 Q N -0.538 119.267 119.800 0.009 0.000 2.061 163 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 163 Q C 2.143 178.158 176.000 0.025 0.000 0.984 163 Q CA 2.097 57.911 55.803 0.019 0.000 0.846 163 Q CB -0.522 28.227 28.738 0.019 0.000 0.902 163 Q HN 0.487 nan 8.270 nan 0.000 0.421 164 T N 1.941 116.515 114.554 0.034 0.000 2.622 164 T HA -0.134 4.216 4.350 0.000 0.000 0.266 164 T C 1.944 176.667 174.700 0.039 0.000 1.047 164 T CA 1.055 63.176 62.100 0.036 0.000 1.159 164 T CB -0.331 68.566 68.868 0.048 0.000 0.863 164 T HN 0.176 nan 8.240 nan 0.000 0.422 165 L N 0.274 121.531 121.223 0.056 0.000 2.127 165 L HA -0.034 4.306 4.340 0.000 0.000 0.211 165 L C 2.171 179.049 176.870 0.012 0.000 1.089 165 L CA 1.155 56.026 54.840 0.051 0.000 0.757 165 L CB -0.409 41.698 42.059 0.081 0.000 0.899 165 L HN 0.287 nan 8.230 nan 0.000 0.434 166 L N -1.153 120.064 121.223 -0.010 0.000 2.554 166 L HA 0.226 4.566 4.340 0.000 0.000 0.225 166 L C 1.295 178.184 176.870 0.032 0.000 1.104 166 L CA 0.352 55.184 54.840 -0.013 0.000 0.866 166 L CB -0.205 41.809 42.059 -0.075 0.000 1.047 166 L HN 0.378 nan 8.230 nan 0.000 0.468 167 G N 1.481 110.300 108.800 0.031 0.000 2.295 167 G HA2 -0.237 3.723 3.960 0.000 0.000 0.287 167 G HA3 -0.237 3.723 3.960 0.000 0.000 0.287 167 G C 0.013 174.942 174.900 0.049 0.000 1.055 167 G CA 0.538 45.660 45.100 0.036 0.000 0.922 167 G HN 0.314 nan 8.290 nan 0.000 0.503 168 T N -0.807 113.782 114.554 0.058 0.000 2.916 168 T HA 0.490 4.840 4.350 0.000 0.000 0.305 168 T C 0.534 175.279 174.700 0.075 0.000 1.119 168 T CA -0.757 61.390 62.100 0.078 0.000 1.008 168 T CB 1.545 70.490 68.868 0.129 0.000 1.129 168 T HN 0.008 nan 8.240 nan 0.000 0.480 169 N N 1.333 120.077 118.700 0.073 0.000 2.280 169 N HA 0.049 4.789 4.740 0.000 0.000 0.192 169 N C -0.188 175.396 175.510 0.123 0.000 1.109 169 N CA 0.061 53.154 53.050 0.071 0.000 0.855 169 N CB 0.223 38.738 38.487 0.047 0.000 0.974 169 N HN 0.407 nan 8.380 nan 0.000 0.482 170 N N 1.200 120.000 118.700 0.166 0.000 2.968 170 N HA 0.137 4.877 4.740 0.000 0.000 0.271 170 N C -0.668 175.136 175.510 0.491 0.000 1.174 170 N CA 0.165 53.402 53.050 0.312 0.000 1.096 170 N CB 0.925 39.507 38.487 0.158 0.000 1.403 170 N HN -0.141 nan 8.380 nan 0.000 0.522 171 V N -0.199 119.872 119.914 0.261 0.000 3.078 171 V HA 0.906 5.026 4.120 0.000 0.000 0.311 171 V C -0.589 175.153 176.094 -0.586 0.000 1.138 171 V CA -1.076 61.164 62.300 -0.101 0.000 1.007 171 V CB 2.198 33.996 31.823 -0.043 0.000 1.045 171 V HN 0.438 nan 8.190 nan 0.000 0.432 172 A N 1.905 124.208 122.820 -0.860 0.000 2.488 172 A HA 0.849 5.169 4.320 0.000 0.000 0.295 172 A C -1.664 175.603 177.584 -0.529 0.000 1.045 172 A CA -0.432 50.992 52.037 -1.022 0.000 0.703 172 A CB 1.869 19.483 19.000 -2.310 0.000 1.271 172 A HN 0.759 nan 8.150 nan 0.000 0.400 173 V N 1.095 120.889 119.914 -0.201 0.000 2.709 173 V HA 0.838 4.958 4.120 0.000 0.000 0.308 173 V C -0.039 176.136 176.094 0.134 0.000 1.062 173 V CA -0.471 61.842 62.300 0.022 0.000 0.901 173 V CB 2.048 33.868 31.823 -0.004 0.000 1.003 173 V HN 1.024 nan 8.190 nan 0.000 0.425 174 S N 4.685 120.502 115.700 0.195 0.000 2.571 174 S HA 0.778 5.248 4.470 0.000 0.000 0.284 174 S C -1.186 173.458 174.600 0.074 0.000 1.128 174 S CA -0.436 57.849 58.200 0.141 0.000 0.970 174 S CB 0.973 64.259 63.200 0.143 0.000 1.039 174 S HN 0.558 nan 8.310 nan 0.000 0.485 175 I N 3.323 123.924 120.570 0.053 0.000 2.465 175 I HA 0.415 4.585 4.170 0.000 0.000 0.291 175 I C -0.990 175.141 176.117 0.023 0.000 1.014 175 I CA -0.636 60.685 61.300 0.036 0.000 1.093 175 I CB 2.092 40.117 38.000 0.041 0.000 1.267 175 I HN 0.568 nan 8.210 nan 0.000 0.431 176 D N 5.217 125.620 120.400 0.006 0.000 2.492 176 D HA 0.757 5.397 4.640 0.000 0.000 0.248 176 D C -1.040 175.251 176.300 -0.015 0.000 1.101 176 D CA -0.082 53.916 54.000 -0.003 0.000 0.840 176 D CB 1.584 42.374 40.800 -0.017 0.000 1.209 176 D HN 0.672 nan 8.370 nan 0.000 0.524 177 A N 2.334 125.142 122.820 -0.019 0.000 2.594 177 A HA 0.701 5.021 4.320 0.000 0.000 0.291 177 A C -1.481 176.047 177.584 -0.095 0.000 1.105 177 A CA -0.665 51.328 52.037 -0.073 0.000 0.694 177 A CB 1.613 20.535 19.000 -0.130 0.000 1.291 177 A HN 0.362 nan 8.150 nan 0.000 0.410 178 V N 2.231 122.046 119.914 -0.165 0.000 2.417 178 V HA 0.368 4.488 4.120 0.000 0.000 0.291 178 V C -0.608 175.287 176.094 -0.331 0.000 1.024 178 V CA -0.508 61.663 62.300 -0.215 0.000 0.861 178 V CB 1.344 33.000 31.823 -0.278 0.000 0.985 178 V HN 0.836 nan 8.190 nan 0.000 0.436 179 H N 5.011 123.970 119.070 -0.185 0.000 2.597 179 H HA 0.227 4.783 4.556 0.000 0.000 0.303 179 H C -0.005 175.208 175.328 -0.191 0.000 1.057 179 H CA -0.070 55.914 56.048 -0.107 0.000 1.261 179 H CB 1.069 30.804 29.762 -0.044 0.000 1.397 179 H HN 0.677 nan 8.280 nan 0.000 0.461 180 Y N 1.060 121.391 120.300 0.052 0.000 2.483 180 Y HA -0.206 4.344 4.550 -0.000 0.000 0.291 180 Y C 2.647 178.554 175.900 0.012 0.000 1.143 180 Y CA 0.872 58.988 58.100 0.027 0.000 1.289 180 Y CB -0.061 38.405 38.460 0.011 0.000 0.983 180 Y HN 0.650 nan 8.280 nan 0.000 0.556 181 C N -2.841 116.520 119.300 0.102 0.000 2.539 181 C HA 0.190 4.650 4.460 0.000 0.000 0.271 181 C C 1.735 176.664 174.990 -0.103 0.000 1.412 181 C CA -0.065 58.907 59.018 -0.077 0.000 1.729 181 C CB -1.494 26.148 27.740 -0.164 0.000 1.739 181 C HN 0.261 nan 8.230 nan 0.000 0.570 182 V N 0.011 119.906 119.914 -0.033 0.000 3.359 182 V HA 0.101 4.221 4.120 0.000 0.000 0.245 182 V C 2.548 178.611 176.094 -0.053 0.000 1.247 182 V CA 1.093 63.367 62.300 -0.044 0.000 1.145 182 V CB -0.240 31.568 31.823 -0.024 0.000 0.906 182 V HN 0.506 nan 8.190 nan 0.000 0.464 183 K N 1.218 121.569 120.400 -0.082 0.000 2.063 183 K HA 0.137 4.457 4.320 0.000 0.000 0.204 183 K C 1.911 178.512 176.600 0.002 0.000 1.039 183 K CA 1.211 57.443 56.287 -0.091 0.000 0.957 183 K CB -0.085 32.252 32.500 -0.272 0.000 0.764 183 K HN 0.333 nan 8.250 nan 0.000 0.447 184 A N 1.160 124.030 122.820 0.084 0.000 2.251 184 A HA 0.088 4.408 4.320 0.000 0.000 0.209 184 A C 0.810 178.429 177.584 0.060 0.000 1.187 184 A CA 0.069 52.177 52.037 0.118 0.000 0.823 184 A CB -0.029 19.102 19.000 0.219 0.000 0.846 184 A HN 0.253 nan 8.150 nan 0.000 0.486 185 R N -3.137 117.376 120.500 0.022 0.000 2.781 185 R HA 0.484 4.824 4.340 0.000 0.000 0.269 185 R C 0.945 177.228 176.300 -0.028 0.000 1.025 185 R CA 0.096 56.192 56.100 -0.006 0.000 0.914 185 R CB 0.715 30.995 30.300 -0.033 0.000 1.236 185 R HN 0.621 nan 8.270 nan 0.000 0.465 186 G N 2.302 111.092 108.800 -0.018 0.000 2.646 186 G HA2 -0.421 3.539 3.960 0.000 0.000 0.324 186 G HA3 -0.421 3.539 3.960 0.000 0.000 0.324 186 G C 0.703 175.599 174.900 -0.008 0.000 1.195 186 G CA 0.836 45.929 45.100 -0.013 0.000 0.976 186 G HN 0.592 nan 8.290 nan 0.000 0.546 187 I N 2.137 122.698 120.570 -0.015 0.000 2.361 187 I HA 0.091 4.261 4.170 0.000 0.000 0.251 187 I C 1.497 177.607 176.117 -0.010 0.000 1.133 187 I CA 1.798 63.092 61.300 -0.011 0.000 1.413 187 I CB -0.433 37.559 38.000 -0.014 0.000 1.073 187 I HN 0.576 nan 8.210 nan 0.000 0.424 188 R N 1.495 121.987 120.500 -0.014 0.000 3.084 188 R HA -0.187 4.153 4.340 0.000 0.000 0.258 188 R C -0.550 175.741 176.300 -0.015 0.000 0.914 188 R CA 0.691 56.785 56.100 -0.010 0.000 0.646 188 R CB -2.212 28.089 30.300 0.001 0.000 1.330 188 R HN 0.411 nan 8.270 nan 0.000 0.465 189 D N 0.247 120.631 120.400 -0.027 0.000 2.412 189 D HA 0.356 4.996 4.640 0.000 0.000 0.224 189 D C 0.908 177.182 176.300 -0.044 0.000 1.093 189 D CA 0.322 54.304 54.000 -0.029 0.000 0.850 189 D CB 1.163 41.945 40.800 -0.029 0.000 1.046 189 D HN 0.404 nan 8.370 nan 0.000 0.507 190 A N 2.748 125.549 122.820 -0.032 0.000 2.119 190 A HA -0.079 4.241 4.320 0.000 0.000 0.217 190 A C 1.814 179.374 177.584 -0.041 0.000 1.153 190 A CA 1.539 53.554 52.037 -0.036 0.000 0.692 190 A CB -0.137 18.856 19.000 -0.012 0.000 0.799 190 A HN 0.607 nan 8.150 nan 0.000 0.458 191 T N -2.481 112.054 114.554 -0.033 0.000 3.023 191 T HA 0.138 4.488 4.350 0.000 0.000 0.249 191 T C 1.188 175.870 174.700 -0.031 0.000 1.050 191 T CA 0.587 62.671 62.100 -0.027 0.000 1.088 191 T CB -0.667 68.192 68.868 -0.016 0.000 0.946 191 T HN 0.532 nan 8.240 nan 0.000 0.480 192 S N 1.362 117.041 115.700 -0.034 0.000 2.593 192 S HA 0.704 5.174 4.470 0.000 0.000 0.269 192 S C -0.121 174.459 174.600 -0.034 0.000 1.334 192 S CA -0.431 57.753 58.200 -0.028 0.000 1.015 192 S CB 0.947 64.135 63.200 -0.021 0.000 0.912 192 S HN 0.919 nan 8.310 nan 0.000 0.541 193 A N 1.358 124.168 122.820 -0.016 0.000 2.556 193 A HA 0.750 5.070 4.320 0.000 0.000 0.294 193 A C -0.410 177.186 177.584 0.020 0.000 1.091 193 A CA -0.878 51.155 52.037 -0.007 0.000 0.704 193 A CB 1.551 20.540 19.000 -0.019 0.000 1.300 193 A HN 0.811 nan 8.150 nan 0.000 0.406 194 T N 1.742 116.328 114.554 0.054 0.000 2.807 194 T HA 0.619 4.969 4.350 0.000 0.000 0.279 194 T C -0.542 174.188 174.700 0.049 0.000 0.993 194 T CA -0.120 62.018 62.100 0.064 0.000 0.970 194 T CB 1.293 70.232 68.868 0.119 0.000 0.950 194 T HN 0.599 nan 8.240 nan 0.000 0.441 195 T N 3.289 117.862 114.554 0.032 0.000 2.772 195 T HA 0.588 4.938 4.350 0.000 0.000 0.288 195 T C 0.284 175.004 174.700 0.034 0.000 0.994 195 T CA -0.848 61.266 62.100 0.024 0.000 0.951 195 T CB 0.799 69.671 68.868 0.005 0.000 0.933 195 T HN 0.726 nan 8.240 nan 0.000 0.447 196 T N 0.112 114.691 114.554 0.043 0.000 2.912 196 T HA 0.852 5.202 4.350 0.000 0.000 0.288 196 T C -0.159 174.575 174.700 0.056 0.000 1.030 196 T CA -0.892 61.237 62.100 0.047 0.000 1.020 196 T CB 1.789 70.687 68.868 0.050 0.000 1.056 196 T HN 0.602 nan 8.240 nan 0.000 0.480 197 T N -1.297 113.293 114.554 0.061 0.000 2.883 197 T HA 0.740 5.090 4.350 0.000 0.000 0.301 197 T C -0.895 173.838 174.700 0.056 0.000 1.158 197 T CA -0.927 61.224 62.100 0.085 0.000 1.007 197 T CB 1.743 70.686 68.868 0.125 0.000 1.186 197 T HN 0.621 nan 8.240 nan 0.000 0.499 198 S N 1.430 117.153 115.700 0.038 0.000 2.776 198 S HA 0.459 4.929 4.470 0.000 0.000 0.284 198 S C -0.801 173.773 174.600 -0.043 0.000 1.160 198 S CA -0.794 57.406 58.200 -0.000 0.000 1.051 198 S CB 0.459 63.648 63.200 -0.018 0.000 1.037 198 S HN 0.671 nan 8.310 nan 0.000 0.485 199 L N 2.998 124.212 121.223 -0.016 0.000 2.265 199 L HA 0.670 5.010 4.340 0.000 0.000 0.289 199 L C 0.819 177.696 176.870 0.012 0.000 1.033 199 L CA -0.572 54.251 54.840 -0.029 0.000 0.814 199 L CB 1.195 43.291 42.059 0.061 0.000 1.203 199 L HN 0.719 nan 8.230 nan 0.000 0.423 200 G N 1.256 110.060 108.800 0.008 0.000 2.410 200 G HA2 0.549 4.509 3.960 0.000 0.000 0.330 200 G HA3 0.549 4.509 3.960 0.000 0.000 0.330 200 G C 0.461 175.476 174.900 0.191 0.000 1.142 200 G CA 0.235 45.380 45.100 0.076 0.000 0.902 200 G HN 0.869 nan 8.290 nan 0.000 0.491 201 G N 0.404 109.270 108.800 0.110 0.000 2.652 201 G HA2 -0.343 3.617 3.960 0.000 0.000 0.318 201 G HA3 -0.343 3.617 3.960 0.000 0.000 0.318 201 G C 1.459 176.380 174.900 0.035 0.000 1.295 201 G CA 0.688 45.833 45.100 0.075 0.000 0.999 201 G HN 1.009 nan 8.290 nan 0.000 0.548 202 L N -0.449 120.736 121.223 -0.063 0.000 2.081 202 L HA -0.109 4.231 4.340 0.000 0.000 0.212 202 L C 2.914 179.678 176.870 -0.176 0.000 1.080 202 L CA 2.043 56.775 54.840 -0.179 0.000 0.754 202 L CB -0.541 41.318 42.059 -0.334 0.000 0.893 202 L HN 0.442 nan 8.230 nan 0.000 0.433 203 F N -0.090 119.828 119.950 -0.054 0.000 2.373 203 F HA -0.214 4.313 4.527 0.000 0.000 0.300 203 F C 2.491 178.271 175.800 -0.034 0.000 1.080 203 F CA 1.373 59.333 58.000 -0.066 0.000 1.417 203 F CB -0.338 38.555 39.000 -0.178 0.000 1.070 203 F HN 0.062 nan 8.300 nan 0.000 0.546 204 K N -0.159 120.313 120.400 0.121 0.000 2.273 204 K HA -0.032 4.288 4.320 0.000 0.000 0.206 204 K C 2.347 178.962 176.600 0.024 0.000 1.072 204 K CA 0.907 57.238 56.287 0.073 0.000 0.953 204 K CB -0.080 32.456 32.500 0.061 0.000 1.043 204 K HN 0.156 nan 8.250 nan 0.000 0.477 205 S N 0.191 115.893 115.700 0.004 0.000 2.357 205 S HA -0.055 4.415 4.470 0.000 0.000 0.221 205 S C 1.264 175.840 174.600 -0.041 0.000 1.031 205 S CA 0.666 58.855 58.200 -0.018 0.000 0.982 205 S CB -0.369 62.819 63.200 -0.020 0.000 0.853 205 S HN 0.164 nan 8.310 nan 0.000 0.458 206 S N 1.645 117.307 115.700 -0.062 0.000 2.423 206 S HA 0.202 4.672 4.470 0.000 0.000 0.302 206 S C 0.976 175.518 174.600 -0.096 0.000 1.143 206 S CA -0.485 57.664 58.200 -0.084 0.000 1.080 206 S CB 0.775 63.905 63.200 -0.116 0.000 1.081 206 S HN 0.490 nan 8.310 nan 0.000 0.522 207 Q N 5.216 124.948 119.800 -0.113 0.000 2.112 207 Q HA -0.219 4.121 4.340 0.000 0.000 0.206 207 Q C 1.747 177.605 176.000 -0.236 0.000 0.987 207 Q CA 2.680 58.362 55.803 -0.202 0.000 0.858 207 Q CB -0.429 28.206 28.738 -0.171 0.000 0.905 207 Q HN 0.878 nan 8.270 nan 0.000 0.420 208 N N -1.302 117.323 118.700 -0.125 0.000 2.039 208 N HA -0.141 4.599 4.740 0.000 0.000 0.193 208 N C 1.454 176.949 175.510 -0.026 0.000 1.044 208 N CA 2.504 55.515 53.050 -0.065 0.000 0.847 208 N CB -0.729 37.730 38.487 -0.046 0.000 1.030 208 N HN 0.309 nan 8.380 nan 0.000 0.422 209 T N 0.673 115.188 114.554 -0.065 0.000 2.607 209 T HA -0.209 4.141 4.350 0.000 0.000 0.267 209 T C 1.817 176.569 174.700 0.087 0.000 1.049 209 T CA 1.465 63.519 62.100 -0.077 0.000 1.162 209 T CB -0.471 68.222 68.868 -0.292 0.000 0.863 209 T HN 0.311 nan 8.240 nan 0.000 0.424 210 R N 0.324 120.875 120.500 0.084 0.000 2.162 210 R HA -0.249 4.091 4.340 0.000 0.000 0.245 210 R C 2.274 178.801 176.300 0.378 0.000 1.129 210 R CA 2.366 58.606 56.100 0.234 0.000 0.940 210 R CB -0.552 29.799 30.300 0.086 0.000 0.875 210 R HN 0.666 nan 8.270 nan 0.000 0.437 211 H N -0.911 118.251 119.070 0.153 0.000 2.423 211 H HA -0.055 4.501 4.556 0.000 0.000 0.297 211 H C 2.065 177.469 175.328 0.127 0.000 1.075 211 H CA 0.992 57.113 56.048 0.121 0.000 1.342 211 H CB 0.141 29.945 29.762 0.071 0.000 1.395 211 H HN 0.480 nan 8.280 nan 0.000 0.530 212 E N 0.345 120.707 120.200 0.269 0.000 2.110 212 E HA -0.183 4.167 4.350 0.000 0.000 0.193 212 E C 1.683 178.434 176.600 0.252 0.000 0.988 212 E CA 0.946 57.471 56.400 0.208 0.000 0.804 212 E CB -0.032 29.771 29.700 0.171 0.000 0.745 212 E HN 0.368 nan 8.360 nan 0.000 0.458 213 F N 1.047 121.116 119.950 0.199 0.000 2.118 213 F HA -0.052 4.475 4.527 -0.000 0.000 0.293 213 F C 1.902 177.774 175.800 0.119 0.000 1.102 213 F CA 0.982 59.100 58.000 0.196 0.000 1.247 213 F CB -0.197 38.982 39.000 0.298 0.000 1.017 213 F HN -0.117 nan 8.300 nan 0.000 0.475 214 L N 0.283 121.568 121.223 0.104 0.000 2.187 214 L HA -0.212 4.128 4.340 0.000 0.000 0.213 214 L C 2.685 179.464 176.870 -0.152 0.000 1.100 214 L CA 1.488 56.284 54.840 -0.074 0.000 0.765 214 L CB -0.622 41.496 42.059 0.097 0.000 0.904 214 L HN 0.175 nan 8.230 nan 0.000 0.437 215 R N 0.451 120.906 120.500 -0.075 0.000 2.093 215 R HA -0.048 4.292 4.340 0.000 0.000 0.224 215 R C 1.776 178.008 176.300 -0.112 0.000 1.101 215 R CA 1.068 57.121 56.100 -0.079 0.000 0.979 215 R CB -0.058 30.236 30.300 -0.009 0.000 0.877 215 R HN 0.276 nan 8.270 nan 0.000 0.441 216 A N 0.988 123.745 122.820 -0.105 0.000 2.359 216 A HA 0.258 4.578 4.320 0.000 0.000 0.240 216 A C -0.170 177.289 177.584 -0.209 0.000 1.306 216 A CA -0.154 51.856 52.037 -0.045 0.000 0.898 216 A CB 0.143 19.168 19.000 0.041 0.000 0.956 216 A HN 0.082 nan 8.150 nan 0.000 0.497 217 V N -0.219 119.466 119.914 -0.383 0.000 2.815 217 V HA 0.637 4.757 4.120 0.000 0.000 0.314 217 V C 0.390 176.234 176.094 -0.416 0.000 1.064 217 V CA -1.036 61.018 62.300 -0.410 0.000 0.952 217 V CB 1.520 33.049 31.823 -0.490 0.000 1.020 217 V HN 0.533 nan 8.190 nan 0.000 0.439 218 R N 2.850 123.171 120.500 -0.298 0.000 2.779 218 R HA -0.118 4.222 4.340 0.000 0.000 0.301 218 R C -1.221 174.901 176.300 -0.297 0.000 0.963 218 R CA 0.287 56.253 56.100 -0.223 0.000 0.683 218 R CB -1.542 28.648 30.300 -0.183 0.000 1.794 218 R HN 0.943 nan 8.270 nan 0.000 0.458 219 H N 1.525 120.585 119.070 -0.018 0.000 2.731 219 H HA 0.512 5.068 4.556 0.000 0.000 0.368 219 H C -0.450 174.909 175.328 0.052 0.000 1.168 219 H CA -0.446 55.612 56.048 0.017 0.000 1.181 219 H CB 1.708 31.471 29.762 0.002 0.000 1.743 219 H HN 0.374 nan 8.280 nan 0.000 0.547 220 H N 2.335 121.493 119.070 0.147 0.000 2.744 220 H HA 0.199 4.755 4.556 0.000 0.000 0.339 220 H C -0.241 175.111 175.328 0.040 0.000 1.004 220 H CA -0.450 55.638 56.048 0.066 0.000 1.257 220 H CB 0.473 30.261 29.762 0.044 0.000 1.552 220 H HN 0.789 nan 8.280 nan 0.000 0.522 221 N N 0.000 118.805 118.700 0.176 0.000 1.763 221 N HA 0.000 4.740 4.740 0.000 0.000 0.220 221 N CA 0.000 53.134 53.050 0.140 0.000 0.885 221 N CB 0.000 38.631 38.487 0.239 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667