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 1fbx_1_I DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC EHHFVTIDGK 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 0.000 177.303 177.300 0.005 0.000 1.155 1 P CA 0.000 63.103 63.100 0.005 0.000 0.800 1 P CB 0.000 31.704 31.700 0.007 0.000 0.726 2 S N 1.491 117.194 115.700 0.004 0.000 5.689 2 S HA 0.355 4.825 4.470 -0.000 0.000 0.127 2 S C -0.838 173.766 174.600 0.007 0.000 1.086 2 S CA 0.045 58.247 58.200 0.004 0.000 1.406 2 S CB -0.140 63.056 63.200 -0.006 0.000 2.070 2 S HN 0.249 nan 8.310 nan 0.000 0.631 3 L N 2.073 123.292 121.223 -0.008 0.000 2.279 3 L HA 0.731 5.071 4.340 -0.000 0.000 0.262 3 L C -0.209 176.650 176.870 -0.018 0.000 1.019 3 L CA -0.698 54.135 54.840 -0.011 0.000 0.823 3 L CB 2.061 44.092 42.059 -0.047 0.000 1.358 3 L HN 0.578 nan 8.230 nan 0.000 0.432 4 S N -0.971 114.715 115.700 -0.023 0.000 2.718 4 S HA 0.436 4.906 4.470 -0.000 0.000 0.300 4 S C 0.486 175.052 174.600 -0.056 0.000 1.117 4 S CA -0.778 57.407 58.200 -0.025 0.000 1.002 4 S CB 2.148 65.350 63.200 0.003 0.000 1.092 4 S HN 0.611 nan 8.310 nan 0.000 0.542 5 K N 0.917 121.293 120.400 -0.040 0.000 1.975 5 K HA -0.194 4.126 4.320 -0.000 0.000 0.225 5 K C 1.993 178.542 176.600 -0.085 0.000 1.050 5 K CA 2.373 58.630 56.287 -0.049 0.000 0.992 5 K CB -0.621 31.863 32.500 -0.026 0.000 0.738 5 K HN 0.710 nan 8.250 nan 0.000 0.446 6 E N 0.583 120.741 120.200 -0.071 0.000 2.065 6 E HA -0.267 4.083 4.350 -0.000 0.000 0.201 6 E C 1.929 178.328 176.600 -0.335 0.000 1.016 6 E CA 1.750 58.083 56.400 -0.112 0.000 0.818 6 E CB -0.494 29.210 29.700 0.006 0.000 0.749 6 E HN 0.434 nan 8.360 nan 0.000 0.453 7 A N 0.970 123.528 122.820 -0.437 0.000 1.903 7 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 7 A C 2.401 179.724 177.584 -0.434 0.000 1.191 7 A CA 2.539 54.158 52.037 -0.698 0.000 0.638 7 A CB -1.069 17.762 19.000 -0.281 0.000 0.823 7 A HN 0.322 nan 8.150 nan 0.000 0.451 8 A N -0.857 121.803 122.820 -0.267 0.000 1.897 8 A HA 0.052 4.372 4.320 -0.000 0.000 0.215 8 A C 2.169 179.650 177.584 -0.172 0.000 1.181 8 A CA 1.276 53.184 52.037 -0.216 0.000 0.620 8 A CB -0.561 18.357 19.000 -0.137 0.000 0.821 8 A HN 0.519 nan 8.150 nan 0.000 0.443 9 L N -0.285 120.847 121.223 -0.152 0.000 2.187 9 L HA -0.160 4.180 4.340 -0.000 0.000 0.213 9 L C 2.294 179.104 176.870 -0.101 0.000 1.100 9 L CA 1.259 56.036 54.840 -0.104 0.000 0.765 9 L CB -0.101 41.911 42.059 -0.079 0.000 0.904 9 L HN 0.294 nan 8.230 nan 0.000 0.437 10 V N -1.332 118.494 119.914 -0.147 0.000 2.374 10 V HA -0.250 3.870 4.120 -0.000 0.000 0.241 10 V C 2.220 178.284 176.094 -0.050 0.000 1.034 10 V CA 1.604 63.874 62.300 -0.051 0.000 1.037 10 V CB -0.535 31.293 31.823 0.010 0.000 0.682 10 V HN 0.547 nan 8.190 nan 0.000 0.463 11 H N 0.372 119.259 119.070 -0.305 0.000 2.492 11 H HA -0.184 4.372 4.556 -0.000 0.000 0.296 11 H C 2.139 177.337 175.328 -0.217 0.000 1.095 11 H CA 2.110 57.899 56.048 -0.432 0.000 1.281 11 H CB 0.143 29.239 29.762 -1.110 0.000 1.374 11 H HN 0.528 nan 8.280 nan 0.000 0.545 12 E N -0.523 119.567 120.200 -0.184 0.000 2.051 12 E HA -0.053 4.297 4.350 -0.000 0.000 0.189 12 E C 2.381 178.896 176.600 -0.142 0.000 0.979 12 E CA 0.619 56.931 56.400 -0.148 0.000 0.803 12 E CB -0.090 29.563 29.700 -0.078 0.000 0.761 12 E HN 0.615 nan 8.360 nan 0.000 0.451 13 A N 1.057 123.816 122.820 -0.101 0.000 1.969 13 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 13 A C 2.128 179.661 177.584 -0.085 0.000 1.169 13 A CA 0.875 52.869 52.037 -0.072 0.000 0.635 13 A CB -0.474 18.503 19.000 -0.039 0.000 0.810 13 A HN 0.121 nan 8.150 nan 0.000 0.445 14 L N -0.806 120.354 121.223 -0.106 0.000 2.027 14 L HA -0.126 4.214 4.340 -0.000 0.000 0.206 14 L C 2.513 179.300 176.870 -0.138 0.000 1.074 14 L CA 0.973 55.754 54.840 -0.099 0.000 0.745 14 L CB -0.675 41.358 42.059 -0.044 0.000 0.898 14 L HN 0.223 nan 8.230 nan 0.000 0.433 15 V N 0.345 120.115 119.914 -0.241 0.000 2.343 15 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 15 V C 2.806 178.834 176.094 -0.111 0.000 1.051 15 V CA 1.843 64.023 62.300 -0.200 0.000 1.036 15 V CB -0.869 30.794 31.823 -0.265 0.000 0.654 15 V HN 0.478 nan 8.190 nan 0.000 0.451 16 A N -0.153 122.606 122.820 -0.100 0.000 1.908 16 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 16 A C 2.272 179.825 177.584 -0.051 0.000 1.181 16 A CA 2.082 54.080 52.037 -0.064 0.000 0.627 16 A CB -0.473 18.493 19.000 -0.056 0.000 0.818 16 A HN 0.442 nan 8.150 nan 0.000 0.445 17 R N -1.461 119.006 120.500 -0.055 0.000 2.299 17 R HA 0.208 4.548 4.340 -0.000 0.000 0.197 17 R C 1.201 177.477 176.300 -0.040 0.000 0.971 17 R CA 0.815 56.890 56.100 -0.043 0.000 1.030 17 R CB -0.317 29.957 30.300 -0.043 0.000 0.932 17 R HN 0.832 nan 8.270 nan 0.000 0.477 18 G N 0.149 108.920 108.800 -0.047 0.000 2.198 18 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.257 18 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.257 18 G C 0.296 175.176 174.900 -0.032 0.000 1.042 18 G CA 0.317 45.395 45.100 -0.037 0.000 0.791 18 G HN 0.354 nan 8.290 nan 0.000 0.502 19 L N -0.680 120.519 121.223 -0.039 0.000 2.766 19 L HA 0.319 4.659 4.340 -0.000 0.000 0.242 19 L C 1.169 178.031 176.870 -0.013 0.000 1.136 19 L CA -0.428 54.393 54.840 -0.032 0.000 0.933 19 L CB 0.207 42.236 42.059 -0.049 0.000 1.241 19 L HN 0.135 nan 8.230 nan 0.000 0.522 20 E N 1.080 121.275 120.200 -0.009 0.000 2.404 20 E HA 0.078 4.428 4.350 -0.000 0.000 0.261 20 E C -0.080 176.558 176.600 0.063 0.000 1.074 20 E CA 0.141 56.570 56.400 0.049 0.000 0.917 20 E CB 0.975 30.685 29.700 0.017 0.000 0.965 20 E HN -0.038 nan 8.360 nan 0.000 0.433 21 T N 4.561 119.180 114.554 0.108 0.000 2.908 21 T HA 0.063 4.413 4.350 -0.000 0.000 0.301 21 T C -2.221 172.509 174.700 0.050 0.000 1.019 21 T CA -0.730 61.410 62.100 0.067 0.000 1.152 21 T CB 0.089 68.999 68.868 0.070 0.000 0.966 21 T HN 0.141 nan 8.240 nan 0.000 0.540 22 P HA 0.122 nan 4.420 nan 0.000 0.254 22 P C -0.871 176.436 177.300 0.012 0.000 1.186 22 P CA -0.077 63.028 63.100 0.007 0.000 0.868 22 P CB 0.097 31.788 31.700 -0.015 0.000 0.856 23 L N 4.480 125.725 121.223 0.036 0.000 2.319 23 L HA 0.538 4.878 4.340 -0.000 0.000 0.267 23 L C 0.603 177.489 176.870 0.026 0.000 1.011 23 L CA -0.771 54.092 54.840 0.038 0.000 0.818 23 L CB 1.706 43.818 42.059 0.088 0.000 1.316 23 L HN 0.221 nan 8.230 nan 0.000 0.432 24 R N 1.370 121.877 120.500 0.011 0.000 2.711 24 R HA 0.602 4.942 4.340 -0.000 0.000 0.284 24 R C -2.262 174.036 176.300 -0.003 0.000 0.968 24 R CA -1.654 54.446 56.100 -0.000 0.000 0.924 24 R CB 1.146 31.436 30.300 -0.016 0.000 1.162 24 R HN 0.402 nan 8.270 nan 0.000 0.465 25 P HA 0.105 nan 4.420 nan 0.000 0.268 25 P C -2.040 175.235 177.300 -0.041 0.000 1.205 25 P CA -1.042 62.049 63.100 -0.014 0.000 0.771 25 P CB 0.424 32.117 31.700 -0.011 0.000 0.858 26 P HA -0.158 nan 4.420 nan 0.000 0.227 26 P C 0.593 177.789 177.300 -0.173 0.000 1.145 26 P CA 0.739 63.786 63.100 -0.089 0.000 0.769 26 P CB 0.004 31.673 31.700 -0.052 0.000 0.769 27 V N -3.246 116.599 119.914 -0.116 0.000 0.663 27 V HA -0.330 3.790 4.120 -0.000 0.000 0.092 27 V C 0.704 176.761 176.094 -0.062 0.000 1.173 27 V CA 2.267 64.498 62.300 -0.115 0.000 3.186 27 V CB -2.148 29.552 31.823 -0.205 0.000 0.398 27 V HN 0.471 nan 8.190 nan 0.000 0.384 28 H N 1.170 120.248 119.070 0.014 0.000 2.529 28 H HA 0.725 5.281 4.556 -0.000 0.000 0.348 28 H C -0.343 174.994 175.328 0.015 0.000 1.152 28 H CA -0.884 55.172 56.048 0.013 0.000 1.202 28 H CB 0.585 30.355 29.762 0.013 0.000 1.562 28 H HN 0.573 nan 8.280 nan 0.000 0.515 29 E N 2.557 122.880 120.200 0.206 0.000 1.943 29 E HA -0.046 4.304 4.350 -0.000 0.000 0.254 29 E C -0.446 176.271 176.600 0.195 0.000 1.239 29 E CA 0.062 56.547 56.400 0.142 0.000 1.027 29 E CB -0.102 29.648 29.700 0.085 0.000 1.087 29 E HN 0.513 nan 8.360 nan 0.000 0.437 30 M N 3.021 122.757 119.600 0.227 0.000 2.144 30 M HA 0.079 4.559 4.480 -0.000 0.000 0.356 30 M C -0.109 176.256 176.300 0.109 0.000 1.217 30 M CA -0.669 54.755 55.300 0.208 0.000 1.087 30 M CB 0.688 33.444 32.600 0.261 0.000 1.609 30 M HN 0.147 nan 8.290 nan 0.000 0.467 31 D N 3.519 123.970 120.400 0.084 0.000 2.443 31 D HA -0.079 4.561 4.640 -0.000 0.000 0.234 31 D C 0.461 176.798 176.300 0.061 0.000 1.172 31 D CA 0.594 54.631 54.000 0.061 0.000 0.878 31 D CB 0.784 41.614 40.800 0.049 0.000 1.204 31 D HN 0.716 nan 8.370 nan 0.000 0.453 32 N N 1.520 120.252 118.700 0.053 0.000 2.092 32 N HA -0.110 4.630 4.740 -0.000 0.000 0.189 32 N C 1.206 176.747 175.510 0.052 0.000 1.040 32 N CA 1.133 54.215 53.050 0.052 0.000 0.845 32 N CB -0.125 38.389 38.487 0.046 0.000 1.017 32 N HN 0.558 nan 8.380 nan 0.000 0.426 33 E N -0.594 119.637 120.200 0.051 0.000 2.219 33 E HA -0.168 4.182 4.350 -0.000 0.000 0.198 33 E C 1.587 178.223 176.600 0.060 0.000 0.998 33 E CA 1.306 57.742 56.400 0.059 0.000 0.818 33 E CB -0.159 29.578 29.700 0.061 0.000 0.741 33 E HN 0.339 nan 8.360 nan 0.000 0.477 34 T N 0.589 115.177 114.554 0.056 0.000 2.643 34 T HA -0.137 4.213 4.350 -0.000 0.000 0.264 34 T C 1.763 176.500 174.700 0.061 0.000 1.045 34 T CA 1.067 63.200 62.100 0.056 0.000 1.155 34 T CB -0.133 68.769 68.868 0.057 0.000 0.863 34 T HN 0.148 nan 8.240 nan 0.000 0.420 35 R N 1.145 121.685 120.500 0.067 0.000 2.112 35 R HA -0.135 4.205 4.340 -0.000 0.000 0.242 35 R C 2.559 178.896 176.300 0.061 0.000 1.137 35 R CA 1.502 57.646 56.100 0.073 0.000 0.944 35 R CB -0.303 30.041 30.300 0.075 0.000 0.857 35 R HN 0.438 nan 8.270 nan 0.000 0.435 36 K N 0.454 120.879 120.400 0.041 0.000 2.015 36 K HA -0.187 4.133 4.320 -0.000 0.000 0.216 36 K C 2.323 178.924 176.600 0.002 0.000 1.052 36 K CA 2.278 58.562 56.287 -0.004 0.000 0.937 36 K CB -0.357 32.122 32.500 -0.036 0.000 0.719 36 K HN 0.270 nan 8.250 nan 0.000 0.446 37 S N 1.585 117.313 115.700 0.046 0.000 2.383 37 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 37 S C 2.128 176.747 174.600 0.032 0.000 1.026 37 S CA 0.858 59.095 58.200 0.062 0.000 0.981 37 S CB -0.549 62.694 63.200 0.071 0.000 0.818 37 S HN 0.172 nan 8.310 nan 0.000 0.472 38 L N 0.509 121.755 121.223 0.039 0.000 2.191 38 L HA 0.033 4.373 4.340 -0.000 0.000 0.212 38 L C 2.387 179.300 176.870 0.073 0.000 1.103 38 L CA 1.055 55.916 54.840 0.036 0.000 0.769 38 L CB -0.349 41.754 42.059 0.073 0.000 0.908 38 L HN 0.335 nan 8.230 nan 0.000 0.438 39 I N -1.028 119.592 120.570 0.083 0.000 2.339 39 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 39 I C 2.707 178.848 176.117 0.039 0.000 1.096 39 I CA 0.872 62.232 61.300 0.100 0.000 1.408 39 I CB -0.316 37.720 38.000 0.059 0.000 1.092 39 I HN 0.159 nan 8.210 nan 0.000 0.423 40 A N 1.058 123.875 122.820 -0.004 0.000 1.958 40 A HA -0.229 4.091 4.320 -0.000 0.000 0.221 40 A C 2.331 179.915 177.584 -0.000 0.000 1.178 40 A CA 2.201 54.233 52.037 -0.008 0.000 0.642 40 A CB -1.541 17.482 19.000 0.039 0.000 0.816 40 A HN 0.498 nan 8.150 nan 0.000 0.453 41 G N -1.229 107.557 108.800 -0.022 0.000 2.552 41 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.216 41 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.216 41 G C 1.435 176.295 174.900 -0.066 0.000 1.240 41 G CA 1.055 46.106 45.100 -0.081 0.000 0.796 41 G HN 0.667 nan 8.290 nan 0.000 0.568 42 H N -0.351 118.719 119.070 -0.001 0.000 2.460 42 H HA -0.053 4.503 4.556 -0.000 0.000 0.297 42 H C 2.685 178.005 175.328 -0.012 0.000 1.103 42 H CA 1.384 57.430 56.048 -0.002 0.000 1.292 42 H CB -0.080 29.684 29.762 0.003 0.000 1.376 42 H HN 0.189 nan 8.280 nan 0.000 0.531 43 M N -0.122 119.527 119.600 0.082 0.000 2.123 43 M HA -0.092 4.388 4.480 -0.000 0.000 0.263 43 M C 2.358 178.670 176.300 0.020 0.000 1.069 43 M CA 1.084 56.397 55.300 0.023 0.000 1.133 43 M CB -1.075 31.503 32.600 -0.036 0.000 1.356 43 M HN 0.108 nan 8.290 nan 0.000 0.415 44 T N 0.551 115.113 114.554 0.012 0.000 2.699 44 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 44 T C 1.738 176.446 174.700 0.014 0.000 1.036 44 T CA 1.315 63.420 62.100 0.008 0.000 1.147 44 T CB -0.129 68.739 68.868 -0.000 0.000 0.862 44 T HN 0.288 nan 8.240 nan 0.000 0.446 45 E N 0.905 121.118 120.200 0.022 0.000 2.007 45 E HA -0.089 4.261 4.350 -0.000 0.000 0.203 45 E C 2.327 178.947 176.600 0.034 0.000 1.020 45 E CA 1.043 57.461 56.400 0.031 0.000 0.845 45 E CB -0.683 29.053 29.700 0.059 0.000 0.779 45 E HN 0.459 nan 8.360 nan 0.000 0.466 46 I N 0.816 121.413 120.570 0.044 0.000 2.143 46 I HA -0.375 3.795 4.170 -0.000 0.000 0.245 46 I C 2.729 178.861 176.117 0.026 0.000 1.068 46 I CA 1.355 62.675 61.300 0.035 0.000 1.326 46 I CB -0.333 37.688 38.000 0.036 0.000 1.028 46 I HN 0.187 nan 8.210 nan 0.000 0.412 47 M N -0.363 119.251 119.600 0.022 0.000 2.080 47 M HA -0.291 4.189 4.480 -0.000 0.000 0.260 47 M C 2.403 178.712 176.300 0.016 0.000 1.068 47 M CA 1.959 57.269 55.300 0.017 0.000 1.109 47 M CB -0.495 32.113 32.600 0.013 0.000 1.342 47 M HN 0.284 nan 8.290 nan 0.000 0.405 48 Q N 0.195 120.004 119.800 0.015 0.000 2.096 48 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 48 Q C 2.003 178.011 176.000 0.014 0.000 0.982 48 Q CA 1.278 57.089 55.803 0.012 0.000 0.850 48 Q CB -0.364 28.380 28.738 0.011 0.000 0.901 48 Q HN 0.542 nan 8.270 nan 0.000 0.422 49 L N 0.419 121.652 121.223 0.017 0.000 2.349 49 L HA -0.166 4.174 4.340 -0.000 0.000 0.220 49 L C 1.793 178.672 176.870 0.016 0.000 1.130 49 L CA 0.642 55.492 54.840 0.017 0.000 0.791 49 L CB -0.153 41.918 42.059 0.020 0.000 0.918 49 L HN 0.253 nan 8.230 nan 0.000 0.444 50 L N -0.693 120.540 121.223 0.016 0.000 2.607 50 L HA 0.124 4.464 4.340 -0.000 0.000 0.228 50 L C 0.349 177.228 176.870 0.014 0.000 1.123 50 L CA -0.111 54.739 54.840 0.016 0.000 0.890 50 L CB -0.071 41.999 42.059 0.019 0.000 1.103 50 L HN 0.346 nan 8.230 nan 0.000 0.468 51 N N 0.283 118.991 118.700 0.012 0.000 2.815 51 N HA -0.153 4.587 4.740 -0.000 0.000 0.249 51 N C -0.317 175.199 175.510 0.009 0.000 1.114 51 N CA 0.622 53.678 53.050 0.010 0.000 0.717 51 N CB -1.605 36.888 38.487 0.010 0.000 1.074 51 N HN 0.277 nan 8.380 nan 0.000 0.555 52 L N 1.049 122.278 121.223 0.010 0.000 2.281 52 L HA 0.169 4.509 4.340 -0.000 0.000 0.285 52 L C 0.885 177.760 176.870 0.007 0.000 1.074 52 L CA -0.420 54.426 54.840 0.009 0.000 0.817 52 L CB 0.706 42.771 42.059 0.011 0.000 1.168 52 L HN -0.043 nan 8.230 nan 0.000 0.434 53 D N 3.833 124.236 120.400 0.006 0.000 2.540 53 D HA 0.010 4.650 4.640 -0.000 0.000 0.237 53 D C 1.299 177.601 176.300 0.004 0.000 1.181 53 D CA 0.144 54.146 54.000 0.005 0.000 1.119 53 D CB 0.263 41.065 40.800 0.004 0.000 1.119 53 D HN 0.422 nan 8.370 nan 0.000 0.498 54 L N 1.783 123.009 121.223 0.004 0.000 2.556 54 L HA -0.193 4.147 4.340 -0.000 0.000 0.230 54 L C 2.196 179.068 176.870 0.002 0.000 1.163 54 L CA 0.768 55.610 54.840 0.004 0.000 0.819 54 L CB -0.410 41.651 42.059 0.004 0.000 0.939 54 L HN 0.413 nan 8.230 nan 0.000 0.452 55 A N -0.765 122.055 122.820 0.001 0.000 2.067 55 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 55 A C 0.898 178.482 177.584 -0.000 0.000 1.156 55 A CA 0.192 52.229 52.037 -0.000 0.000 0.683 55 A CB -0.371 18.629 19.000 -0.000 0.000 0.808 55 A HN 0.367 nan 8.150 nan 0.000 0.455 56 D N 0.645 121.045 120.400 0.001 0.000 2.506 56 D HA -0.024 4.616 4.640 -0.000 0.000 0.234 56 D C 1.154 177.454 176.300 0.000 0.000 1.143 56 D CA 0.772 54.773 54.000 0.001 0.000 0.871 56 D CB 0.580 41.381 40.800 0.002 0.000 1.190 56 D HN 0.421 nan 8.370 nan 0.000 0.459 57 D N 1.295 121.695 120.400 -0.001 0.000 2.263 57 D HA -0.182 4.458 4.640 -0.000 0.000 0.208 57 D C 1.341 177.640 176.300 -0.001 0.000 0.971 57 D CA 0.897 54.896 54.000 -0.002 0.000 0.867 57 D CB -0.039 40.760 40.800 -0.002 0.000 0.929 57 D HN 0.228 nan 8.370 nan 0.000 0.492 58 S N -0.805 114.895 115.700 0.001 0.000 2.475 58 S HA 0.152 4.622 4.470 -0.000 0.000 0.224 58 S C 1.860 176.462 174.600 0.004 0.000 1.042 58 S CA -0.387 57.814 58.200 0.002 0.000 0.935 58 S CB -0.010 63.191 63.200 0.002 0.000 0.801 58 S HN 0.223 nan 8.310 nan 0.000 0.509 59 L N 1.386 122.611 121.223 0.004 0.000 2.592 59 L HA 0.273 4.612 4.340 -0.000 0.000 0.227 59 L C 2.117 178.991 176.870 0.007 0.000 1.127 59 L CA 0.189 55.033 54.840 0.006 0.000 0.884 59 L CB -0.270 41.792 42.059 0.006 0.000 1.065 59 L HN 0.465 nan 8.230 nan 0.000 0.457 60 M N -0.215 119.389 119.600 0.005 0.000 2.200 60 M HA -0.132 4.348 4.480 -0.000 0.000 0.265 60 M C 1.742 178.048 176.300 0.011 0.000 1.066 60 M CA 1.637 56.940 55.300 0.005 0.000 1.127 60 M CB 0.190 32.790 32.600 -0.001 0.000 1.379 60 M HN 0.093 nan 8.290 nan 0.000 0.420 61 E N -0.187 120.022 120.200 0.014 0.000 2.371 61 E HA -0.042 4.308 4.350 -0.000 0.000 0.194 61 E C 1.820 178.448 176.600 0.046 0.000 1.012 61 E CA 0.918 57.336 56.400 0.030 0.000 0.860 61 E CB -0.296 29.418 29.700 0.023 0.000 0.811 61 E HN 0.528 nan 8.360 nan 0.000 0.502 62 T N 1.653 116.222 114.554 0.025 0.000 2.597 62 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 62 T C -0.868 173.837 174.700 0.008 0.000 1.053 62 T CA 2.004 64.113 62.100 0.015 0.000 1.165 62 T CB -1.228 67.644 68.868 0.007 0.000 0.863 62 T HN 0.155 nan 8.240 nan 0.000 0.427 63 P HA -0.160 nan 4.420 nan 0.000 0.216 63 P C 1.219 178.515 177.300 -0.007 0.000 1.157 63 P CA 1.496 64.593 63.100 -0.006 0.000 0.880 63 P CB -0.098 31.610 31.700 0.014 0.000 0.791 64 H N -0.907 118.144 119.070 -0.032 0.000 2.423 64 H HA 0.034 4.590 4.556 -0.000 0.000 0.297 64 H C 2.062 177.373 175.328 -0.027 0.000 1.075 64 H CA 1.353 57.386 56.048 -0.025 0.000 1.342 64 H CB -0.035 29.717 29.762 -0.015 0.000 1.395 64 H HN -0.091 nan 8.280 nan 0.000 0.530 65 R N -0.311 120.202 120.500 0.021 0.000 2.062 65 R HA -0.038 4.302 4.340 -0.000 0.000 0.229 65 R C 2.327 178.582 176.300 -0.075 0.000 1.128 65 R CA 1.526 57.617 56.100 -0.015 0.000 0.960 65 R CB -0.133 30.179 30.300 0.020 0.000 0.855 65 R HN 0.368 nan 8.270 nan 0.000 0.432 66 I N 0.621 121.133 120.570 -0.097 0.000 2.286 66 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 66 I C 2.582 178.543 176.117 -0.260 0.000 1.115 66 I CA 1.105 62.309 61.300 -0.160 0.000 1.392 66 I CB -0.387 37.486 38.000 -0.211 0.000 1.065 66 I HN 0.196 nan 8.210 nan 0.000 0.418 67 A N 0.781 123.449 122.820 -0.254 0.000 1.883 67 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 67 A C 2.398 179.892 177.584 -0.149 0.000 1.186 67 A CA 1.942 53.839 52.037 -0.233 0.000 0.624 67 A CB -0.546 18.310 19.000 -0.241 0.000 0.822 67 A HN 0.342 nan 8.150 nan 0.000 0.444 68 K N -0.879 119.388 120.400 -0.223 0.000 2.283 68 K HA -0.055 4.265 4.320 -0.000 0.000 0.202 68 K C 2.021 178.600 176.600 -0.034 0.000 1.048 68 K CA 1.301 57.501 56.287 -0.145 0.000 0.948 68 K CB -0.190 32.208 32.500 -0.170 0.000 0.742 68 K HN 0.621 nan 8.250 nan 0.000 0.458 69 M N -0.414 119.183 119.600 -0.006 0.000 2.193 69 M HA -0.144 4.336 4.480 -0.000 0.000 0.265 69 M C 1.289 177.638 176.300 0.082 0.000 1.071 69 M CA 1.356 56.671 55.300 0.025 0.000 1.140 69 M CB -0.096 32.525 32.600 0.035 0.000 1.369 69 M HN 0.038 nan 8.290 nan 0.000 0.423 70 Y N 0.440 120.702 120.300 -0.063 0.000 2.145 70 Y HA -0.181 4.369 4.550 -0.000 0.000 0.286 70 Y C 2.431 178.406 175.900 0.125 0.000 1.145 70 Y CA 1.687 59.822 58.100 0.059 0.000 1.148 70 Y CB -1.008 37.583 38.460 0.218 0.000 0.981 70 Y HN 0.090 nan 8.280 nan 0.000 0.507 71 V N -0.735 119.316 119.914 0.228 0.000 2.426 71 V HA -0.130 3.990 4.120 -0.000 0.000 0.242 71 V C 1.565 177.698 176.094 0.065 0.000 1.036 71 V CA 1.770 64.153 62.300 0.138 0.000 1.044 71 V CB -0.382 31.501 31.823 0.099 0.000 0.688 71 V HN 0.159 nan 8.190 nan 0.000 0.462 72 D N -0.693 119.727 120.400 0.033 0.000 2.323 72 D HA 0.023 4.663 4.640 -0.000 0.000 0.209 72 D C 1.762 178.047 176.300 -0.024 0.000 0.973 72 D CA 0.692 54.696 54.000 0.006 0.000 0.874 72 D CB 0.538 41.339 40.800 0.001 0.000 0.930 72 D HN 0.576 nan 8.370 nan 0.000 0.521 73 E N -0.377 119.794 120.200 -0.049 0.000 2.933 73 E HA 0.174 4.524 4.350 -0.000 0.000 0.246 73 E C 1.963 178.447 176.600 -0.194 0.000 1.066 73 E CA -0.267 56.071 56.400 -0.104 0.000 0.984 73 E CB 0.161 29.802 29.700 -0.099 0.000 2.860 73 E HN 0.046 nan 8.360 nan 0.000 0.586 74 I N -0.534 119.840 120.570 -0.326 0.000 2.657 74 I HA -0.125 4.045 4.170 -0.000 0.000 0.261 74 I C 0.816 176.536 176.117 -0.661 0.000 1.212 74 I CA 1.440 62.410 61.300 -0.550 0.000 1.453 74 I CB -0.076 37.468 38.000 -0.760 0.000 1.092 74 I HN 0.031 nan 8.210 nan 0.000 0.452 75 F N 1.181 120.997 119.950 -0.223 0.000 2.688 75 F HA 0.235 4.762 4.527 -0.000 0.000 0.310 75 F C 2.425 178.106 175.800 -0.198 0.000 1.098 75 F CA -0.129 57.721 58.000 -0.251 0.000 1.228 75 F CB -0.408 38.425 39.000 -0.279 0.000 1.042 75 F HN 0.128 nan 8.300 nan 0.000 0.557 76 S N -0.363 115.314 115.700 -0.038 0.000 2.440 76 S HA -0.144 4.326 4.470 -0.000 0.000 0.238 76 S C 2.235 176.760 174.600 -0.125 0.000 1.010 76 S CA 1.341 59.514 58.200 -0.046 0.000 0.972 76 S CB -0.946 62.227 63.200 -0.045 0.000 0.774 76 S HN 0.365 nan 8.310 nan 0.000 0.501 77 G N 0.801 109.422 108.800 -0.298 0.000 2.776 77 G HA2 0.167 4.127 3.960 -0.000 0.000 0.209 77 G HA3 0.167 4.127 3.960 -0.000 0.000 0.209 77 G C 1.125 175.635 174.900 -0.649 0.000 1.145 77 G CA 0.183 44.813 45.100 -0.783 0.000 0.791 77 G HN 0.560 nan 8.290 nan 0.000 0.530 78 L N -0.147 120.925 121.223 -0.252 0.000 2.554 78 L HA 0.174 4.514 4.340 -0.000 0.000 0.226 78 L C 0.292 177.152 176.870 -0.017 0.000 1.137 78 L CA 0.058 54.828 54.840 -0.117 0.000 0.863 78 L CB 0.279 42.301 42.059 -0.061 0.000 0.985 78 L HN 0.048 nan 8.230 nan 0.000 0.451 79 D N -1.488 118.908 120.400 -0.006 0.000 2.440 79 D HA 0.074 4.714 4.640 -0.000 0.000 0.239 79 D C 0.491 176.886 176.300 0.158 0.000 1.084 79 D CA -0.569 53.487 54.000 0.093 0.000 0.843 79 D CB 0.906 41.752 40.800 0.077 0.000 1.097 79 D HN -0.049 nan 8.370 nan 0.000 0.531 80 Y N 2.392 122.814 120.300 0.205 0.000 2.651 80 Y HA -0.071 4.479 4.550 -0.000 0.000 0.296 80 Y C 2.289 178.261 175.900 0.119 0.000 1.150 80 Y CA 1.013 59.238 58.100 0.209 0.000 1.348 80 Y CB -0.150 38.336 38.460 0.043 0.000 0.983 80 Y HN 0.610 nan 8.280 nan 0.000 0.555 81 A N 0.219 123.150 122.820 0.185 0.000 1.972 81 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 81 A C 1.895 179.539 177.584 0.100 0.000 1.169 81 A CA 1.730 53.836 52.037 0.116 0.000 0.635 81 A CB -0.393 18.659 19.000 0.085 0.000 0.810 81 A HN 0.415 nan 8.150 nan 0.000 0.446 82 N N -1.206 117.571 118.700 0.129 0.000 2.398 82 N HA 0.077 4.817 4.740 -0.000 0.000 0.188 82 N C -0.152 175.351 175.510 -0.012 0.000 1.122 82 N CA -0.144 52.968 53.050 0.103 0.000 0.866 82 N CB -0.179 38.405 38.487 0.162 0.000 0.970 82 N HN 0.449 nan 8.380 nan 0.000 0.462 83 F N 3.974 123.722 119.950 -0.336 0.000 2.602 83 F HA 0.046 4.573 4.527 -0.000 0.000 0.367 83 F C -1.418 174.152 175.800 -0.383 0.000 1.126 83 F CA -1.369 56.178 58.000 -0.754 0.000 1.321 83 F CB 0.374 39.033 39.000 -0.568 0.000 1.094 83 F HN 0.053 nan 8.300 nan 0.000 0.594 84 P HA 0.125 nan 4.420 nan 0.000 0.274 84 P C -1.670 175.534 177.300 -0.159 0.000 1.256 84 P CA -0.523 62.356 63.100 -0.369 0.000 0.795 84 P CB 0.708 32.153 31.700 -0.426 0.000 1.038 85 K N 1.131 121.482 120.400 -0.081 0.000 2.227 85 K HA 0.408 4.728 4.320 -0.000 0.000 0.280 85 K C 0.051 176.640 176.600 -0.017 0.000 1.041 85 K CA -0.640 55.640 56.287 -0.012 0.000 0.905 85 K CB 0.601 33.095 32.500 -0.010 0.000 1.068 85 K HN 0.327 nan 8.250 nan 0.000 0.470 86 I N 2.852 123.436 120.570 0.023 0.000 2.365 86 I HA 0.128 4.298 4.170 -0.000 0.000 0.291 86 I C 0.646 176.772 176.117 0.014 0.000 1.004 86 I CA -0.269 61.044 61.300 0.020 0.000 1.311 86 I CB 1.015 39.052 38.000 0.062 0.000 1.401 86 I HN 0.667 nan 8.210 nan 0.000 0.491 87 T N 5.800 120.358 114.554 0.006 0.000 2.840 87 T HA 0.715 5.065 4.350 -0.000 0.000 0.287 87 T C -0.852 173.856 174.700 0.014 0.000 0.991 87 T CA -0.686 61.420 62.100 0.010 0.000 0.964 87 T CB 0.864 69.736 68.868 0.007 0.000 0.954 87 T HN 0.363 nan 8.240 nan 0.000 0.438 88 L N 5.895 127.130 121.223 0.019 0.000 2.345 88 L HA 0.571 4.911 4.340 -0.000 0.000 0.274 88 L C 0.510 177.399 176.870 0.032 0.000 0.999 88 L CA -1.184 53.672 54.840 0.027 0.000 0.849 88 L CB 1.339 43.414 42.059 0.025 0.000 1.220 88 L HN 0.742 nan 8.230 nan 0.000 0.422 89 I N -1.391 119.202 120.570 0.038 0.000 3.156 89 I HA 0.378 4.548 4.170 -0.000 0.000 0.306 89 I C 0.268 176.410 176.117 0.041 0.000 1.048 89 I CA -0.548 60.773 61.300 0.036 0.000 1.207 89 I CB 0.843 38.864 38.000 0.034 0.000 1.456 89 I HN 0.599 nan 8.210 nan 0.000 0.616 90 E N 1.924 122.144 120.200 0.034 0.000 2.354 90 E HA -0.004 4.346 4.350 -0.000 0.000 0.269 90 E C -0.098 176.524 176.600 0.037 0.000 1.036 90 E CA -0.304 56.115 56.400 0.033 0.000 0.876 90 E CB 0.572 30.287 29.700 0.025 0.000 1.009 90 E HN 0.586 nan 8.360 nan 0.000 0.416 91 N N 3.463 122.187 118.700 0.040 0.000 2.652 91 N HA -0.021 4.719 4.740 -0.000 0.000 0.259 91 N C 0.222 175.748 175.510 0.027 0.000 1.240 91 N CA 0.282 53.355 53.050 0.040 0.000 0.951 91 N CB 0.064 38.578 38.487 0.045 0.000 1.281 91 N HN 0.402 nan 8.380 nan 0.000 0.507 92 K N -0.184 120.230 120.400 0.024 0.000 2.113 92 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 92 K C 1.274 177.883 176.600 0.015 0.000 1.047 92 K CA 1.436 57.734 56.287 0.017 0.000 0.928 92 K CB -0.070 32.440 32.500 0.016 0.000 0.716 92 K HN 0.305 nan 8.250 nan 0.000 0.446 93 M N 1.099 120.708 119.600 0.016 0.000 2.706 93 M HA -0.046 4.434 4.480 -0.000 0.000 0.251 93 M C -0.238 176.067 176.300 0.008 0.000 1.070 93 M CA 0.992 56.298 55.300 0.011 0.000 1.073 93 M CB -0.566 32.042 32.600 0.012 0.000 1.449 93 M HN -0.029 nan 8.290 nan 0.000 0.531 94 K N -0.047 120.359 120.400 0.009 0.000 3.451 94 K HA -0.139 4.181 4.320 -0.000 0.000 0.273 94 K C -0.930 175.669 176.600 -0.002 0.000 0.944 94 K CA -0.146 56.144 56.287 0.005 0.000 0.734 94 K CB -2.183 30.319 32.500 0.003 0.000 1.437 94 K HN 0.191 nan 8.250 nan 0.000 0.454 95 V N 2.050 121.962 119.914 -0.005 0.000 2.555 95 V HA 0.059 4.179 4.120 -0.000 0.000 0.286 95 V C 1.137 177.214 176.094 -0.028 0.000 1.044 95 V CA 0.547 62.835 62.300 -0.020 0.000 1.026 95 V CB 1.266 33.070 31.823 -0.031 0.000 0.981 95 V HN 0.586 nan 8.190 nan 0.000 0.480 96 D N 1.638 122.017 120.400 -0.034 0.000 2.562 96 D HA 0.141 4.781 4.640 -0.000 0.000 0.246 96 D C 0.151 176.421 176.300 -0.051 0.000 1.347 96 D CA -0.267 53.710 54.000 -0.038 0.000 0.800 96 D CB 0.568 41.352 40.800 -0.027 0.000 1.111 96 D HN 0.385 nan 8.370 nan 0.000 0.508 97 E N 1.006 121.174 120.200 -0.053 0.000 2.235 97 E HA 0.361 4.711 4.350 -0.000 0.000 0.265 97 E C 0.626 177.190 176.600 -0.060 0.000 0.940 97 E CA -0.728 55.645 56.400 -0.046 0.000 0.819 97 E CB 2.253 31.938 29.700 -0.024 0.000 1.206 97 E HN 0.275 nan 8.360 nan 0.000 0.409 98 M N -0.540 119.047 119.600 -0.021 0.000 2.245 98 M HA 0.279 4.759 4.480 -0.000 0.000 0.330 98 M C -0.347 175.940 176.300 -0.023 0.000 1.098 98 M CA -0.228 55.081 55.300 0.015 0.000 1.172 98 M CB 0.212 32.944 32.600 0.221 0.000 1.467 98 M HN -0.060 nan 8.290 nan 0.000 0.454 99 V N 2.539 122.384 119.914 -0.115 0.000 2.378 99 V HA 0.412 4.532 4.120 -0.000 0.000 0.288 99 V C -0.350 175.787 176.094 0.071 0.000 1.016 99 V CA -0.473 61.779 62.300 -0.079 0.000 0.840 99 V CB 1.779 33.465 31.823 -0.229 0.000 0.994 99 V HN 1.039 nan 8.190 nan 0.000 0.431 100 T N 4.160 118.785 114.554 0.119 0.000 2.779 100 T HA 0.615 4.965 4.350 -0.000 0.000 0.280 100 T C -0.407 174.378 174.700 0.141 0.000 0.987 100 T CA -0.558 61.646 62.100 0.173 0.000 0.966 100 T CB 1.741 70.725 68.868 0.194 0.000 0.933 100 T HN 0.271 nan 8.240 nan 0.000 0.442 101 V N 5.016 125.023 119.914 0.155 0.000 2.334 101 V HA 0.477 4.597 4.120 -0.000 0.000 0.281 101 V C 0.481 176.644 176.094 0.115 0.000 1.016 101 V CA -0.976 61.393 62.300 0.115 0.000 0.832 101 V CB 0.696 32.585 31.823 0.111 0.000 0.999 101 V HN 0.851 nan 8.190 nan 0.000 0.439 102 R N 2.360 122.917 120.500 0.095 0.000 2.782 102 R HA 0.539 4.879 4.340 -0.000 0.000 0.258 102 R C -0.657 175.687 176.300 0.072 0.000 1.055 102 R CA -0.655 55.511 56.100 0.109 0.000 1.065 102 R CB 0.798 31.202 30.300 0.173 0.000 1.172 102 R HN 0.549 nan 8.270 nan 0.000 0.510 103 D N 0.424 120.866 120.400 0.070 0.000 2.686 103 D HA -0.166 4.474 4.640 -0.000 0.000 0.235 103 D C -0.280 176.033 176.300 0.022 0.000 1.160 103 D CA 0.966 54.987 54.000 0.036 0.000 0.645 103 D CB -1.096 39.719 40.800 0.025 0.000 1.039 103 D HN 0.491 nan 8.370 nan 0.000 0.423 104 I N 0.634 121.223 120.570 0.031 0.000 2.556 104 I HA -0.043 4.127 4.170 -0.000 0.000 0.284 104 I C 1.320 177.442 176.117 0.008 0.000 1.114 104 I CA 0.321 61.634 61.300 0.022 0.000 1.418 104 I CB 0.685 38.705 38.000 0.033 0.000 1.394 104 I HN -0.182 nan 8.210 nan 0.000 0.552 105 T N 7.963 122.516 114.554 -0.002 0.000 2.817 105 T HA 0.225 4.575 4.350 -0.000 0.000 0.295 105 T C -0.272 174.421 174.700 -0.013 0.000 0.958 105 T CA 0.163 62.255 62.100 -0.013 0.000 1.157 105 T CB -0.029 68.828 68.868 -0.019 0.000 0.898 105 T HN 0.303 nan 8.240 nan 0.000 0.536 106 L N 5.307 126.521 121.223 -0.016 0.000 2.372 106 L HA 0.526 4.866 4.340 -0.000 0.000 0.273 106 L C -0.226 176.624 176.870 -0.033 0.000 0.989 106 L CA -0.470 54.359 54.840 -0.018 0.000 0.841 106 L CB 1.397 43.453 42.059 -0.005 0.000 1.225 106 L HN 0.664 nan 8.230 nan 0.000 0.414 107 T N 0.664 115.189 114.554 -0.048 0.000 2.807 107 T HA 0.727 5.077 4.350 -0.000 0.000 0.279 107 T C -0.356 174.295 174.700 -0.082 0.000 0.993 107 T CA -0.610 61.452 62.100 -0.064 0.000 0.970 107 T CB 1.985 70.808 68.868 -0.076 0.000 0.950 107 T HN 0.496 nan 8.240 nan 0.000 0.441 108 S N 1.086 116.734 115.700 -0.087 0.000 2.973 108 S HA 0.855 5.325 4.470 -0.000 0.000 0.317 108 S C -1.337 173.205 174.600 -0.098 0.000 1.196 108 S CA -0.619 57.525 58.200 -0.094 0.000 0.894 108 S CB 1.473 64.637 63.200 -0.059 0.000 1.292 108 S HN 0.912 nan 8.310 nan 0.000 0.614 109 T N 1.250 115.766 114.554 -0.062 0.000 2.993 109 T HA 0.421 4.771 4.350 -0.000 0.000 0.312 109 T C -0.447 174.305 174.700 0.087 0.000 1.115 109 T CA -0.542 61.545 62.100 -0.022 0.000 1.027 109 T CB 0.496 69.285 68.868 -0.131 0.000 1.116 109 T HN 1.013 nan 8.240 nan 0.000 0.464 110 C N 2.476 121.896 119.300 0.200 0.000 2.593 110 C HA 0.421 4.881 4.460 -0.000 0.000 0.409 110 C C 1.820 176.990 174.990 0.299 0.000 1.304 110 C CA -0.487 58.719 59.018 0.312 0.000 2.007 110 C CB -0.506 27.525 27.740 0.486 0.000 2.614 110 C HN 1.091 nan 8.230 nan 0.000 0.585 111 E N 0.917 121.234 120.200 0.194 0.000 2.347 111 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 111 E C 0.868 177.464 176.600 -0.007 0.000 1.008 111 E CA 1.325 57.791 56.400 0.110 0.000 0.852 111 E CB -0.394 29.266 29.700 -0.066 0.000 0.783 111 E HN 0.957 nan 8.360 nan 0.000 0.505 112 H N -0.006 119.050 119.070 -0.023 0.000 2.535 112 H HA 0.106 4.662 4.556 -0.000 0.000 0.273 112 H C 0.635 175.448 175.328 -0.858 0.000 0.983 112 H CA 1.487 57.282 56.048 -0.423 0.000 1.238 112 H CB 0.257 29.703 29.762 -0.527 0.000 1.412 112 H HN 0.422 nan 8.280 nan 0.000 0.562 113 H N -2.837 116.409 119.070 0.294 0.000 3.664 113 H HA 0.059 4.615 4.556 -0.000 0.000 0.265 113 H C -0.265 175.282 175.328 0.365 0.000 1.147 113 H CA -0.083 56.097 56.048 0.220 0.000 1.142 113 H CB 0.357 30.229 29.762 0.183 0.000 1.870 113 H HN 0.078 nan 8.280 nan 0.000 0.820 114 F N 1.230 121.304 119.950 0.207 0.000 3.074 114 F HA -0.210 4.317 4.527 -0.000 0.000 0.289 114 F C 0.019 175.921 175.800 0.170 0.000 0.863 114 F CA -0.013 58.103 58.000 0.194 0.000 1.121 114 F CB -2.147 36.967 39.000 0.190 0.000 1.169 114 F HN -0.040 nan 8.300 nan 0.000 0.570 115 V N -0.418 119.698 119.914 0.337 0.000 2.834 115 V HA 0.406 4.526 4.120 -0.000 0.000 0.313 115 V C 1.006 177.181 176.094 0.135 0.000 1.060 115 V CA -0.815 61.612 62.300 0.212 0.000 0.989 115 V CB 1.986 33.942 31.823 0.223 0.000 1.041 115 V HN 0.180 nan 8.190 nan 0.000 0.459 116 T N 4.704 119.293 114.554 0.058 0.000 2.933 116 T HA 0.222 4.572 4.350 -0.000 0.000 0.306 116 T C -0.151 174.615 174.700 0.110 0.000 1.045 116 T CA 0.783 62.888 62.100 0.008 0.000 1.143 116 T CB -0.251 68.528 68.868 -0.147 0.000 1.003 116 T HN 0.337 nan 8.240 nan 0.000 0.540 117 I N 3.095 123.673 120.570 0.013 0.000 2.406 117 I HA 0.319 4.489 4.170 -0.000 0.000 0.290 117 I C -0.389 175.711 176.117 -0.029 0.000 0.999 117 I CA -0.770 60.486 61.300 -0.072 0.000 1.124 117 I CB 1.889 39.755 38.000 -0.223 0.000 1.289 117 I HN 0.495 nan 8.210 nan 0.000 0.441 118 D N 4.766 125.181 120.400 0.026 0.000 2.408 118 D HA 0.728 5.368 4.640 -0.000 0.000 0.243 118 D C -0.319 175.977 176.300 -0.006 0.000 1.075 118 D CA -0.031 53.990 54.000 0.034 0.000 0.832 118 D CB 1.934 42.816 40.800 0.137 0.000 1.162 118 D HN 0.729 nan 8.370 nan 0.000 0.515 119 G N 1.831 110.619 108.800 -0.020 0.000 2.782 119 G HA2 0.606 4.566 3.960 -0.000 0.000 0.304 119 G HA3 0.606 4.566 3.960 -0.000 0.000 0.304 119 G C -1.408 173.483 174.900 -0.016 0.000 1.315 119 G CA -0.707 44.381 45.100 -0.020 0.000 0.791 119 G HN 0.321 nan 8.290 nan 0.000 0.519 120 K N -0.801 119.593 120.400 -0.009 0.000 2.501 120 K HA 0.746 5.066 4.320 -0.000 0.000 0.252 120 K C -0.708 175.900 176.600 0.014 0.000 0.934 120 K CA -0.199 56.086 56.287 -0.004 0.000 0.797 120 K CB 2.208 34.699 32.500 -0.016 0.000 1.270 120 K HN 0.893 nan 8.250 nan 0.000 0.431 121 A N 1.704 124.540 122.820 0.027 0.000 2.350 121 A HA 0.744 5.064 4.320 -0.000 0.000 0.324 121 A C -0.944 176.679 177.584 0.065 0.000 1.118 121 A CA -0.558 51.507 52.037 0.046 0.000 0.783 121 A CB 1.336 20.366 19.000 0.050 0.000 1.236 121 A HN 0.546 nan 8.150 nan 0.000 0.457 122 T N 1.671 116.279 114.554 0.091 0.000 2.809 122 T HA 0.556 4.906 4.350 -0.000 0.000 0.284 122 T C -0.706 174.124 174.700 0.216 0.000 0.992 122 T CA -0.242 61.936 62.100 0.130 0.000 0.957 122 T CB 1.049 69.963 68.868 0.076 0.000 0.942 122 T HN 0.483 nan 8.240 nan 0.000 0.439 123 V N 2.298 122.328 119.914 0.193 0.000 2.769 123 V HA 0.970 5.090 4.120 -0.000 0.000 0.312 123 V C -0.219 175.987 176.094 0.186 0.000 1.061 123 V CA -0.728 61.662 62.300 0.151 0.000 0.931 123 V CB 1.832 33.706 31.823 0.085 0.000 1.010 123 V HN 1.083 nan 8.190 nan 0.000 0.433 124 A N 3.534 126.381 122.820 0.045 0.000 2.594 124 A HA 1.042 5.362 4.320 -0.000 0.000 0.291 124 A C -1.626 176.015 177.584 0.096 0.000 1.105 124 A CA -0.562 51.533 52.037 0.098 0.000 0.694 124 A CB 2.181 21.265 19.000 0.140 0.000 1.291 124 A HN 1.657 nan 8.150 nan 0.000 0.410 125 Y N -1.729 118.628 120.300 0.095 0.000 2.677 125 Y HA 0.734 5.284 4.550 -0.000 0.000 0.334 125 Y C -1.743 174.295 175.900 0.230 0.000 1.196 125 Y CA -1.607 56.604 58.100 0.185 0.000 1.059 125 Y CB 0.607 39.115 38.460 0.081 0.000 1.315 125 Y HN 0.553 nan 8.280 nan 0.000 0.455 126 I N 3.232 123.878 120.570 0.127 0.000 2.355 126 I HA 0.431 4.601 4.170 -0.000 0.000 0.288 126 I C -2.578 173.536 176.117 -0.004 0.000 0.999 126 I CA -2.212 59.046 61.300 -0.070 0.000 1.163 126 I CB 1.769 39.748 38.000 -0.036 0.000 1.316 126 I HN 0.360 nan 8.210 nan 0.000 0.454 127 P HA 0.074 nan 4.420 nan 0.000 0.263 127 P C -0.116 177.229 177.300 0.075 0.000 1.195 127 P CA 0.059 63.206 63.100 0.078 0.000 0.762 127 P CB 1.113 32.821 31.700 0.013 0.000 0.799 128 K N 2.549 123.016 120.400 0.112 0.000 2.878 128 K HA 0.051 4.371 4.320 -0.000 0.000 0.204 128 K C 0.938 177.575 176.600 0.062 0.000 1.093 128 K CA 0.170 56.499 56.287 0.069 0.000 1.250 128 K CB -0.038 32.504 32.500 0.069 0.000 1.692 128 K HN 0.246 nan 8.250 nan 0.000 0.470 129 D N 0.361 120.799 120.400 0.063 0.000 2.240 129 D HA 0.038 4.678 4.640 -0.000 0.000 0.206 129 D C 0.150 176.486 176.300 0.060 0.000 0.963 129 D CA 0.545 54.576 54.000 0.051 0.000 0.863 129 D CB 0.478 41.302 40.800 0.039 0.000 0.973 129 D HN 0.129 nan 8.370 nan 0.000 0.501 130 S N -0.211 115.538 115.700 0.081 0.000 2.621 130 S HA 0.591 5.061 4.470 -0.000 0.000 0.302 130 S C -0.203 174.484 174.600 0.146 0.000 1.093 130 S CA -0.824 57.428 58.200 0.088 0.000 1.017 130 S CB 2.994 66.232 63.200 0.064 0.000 1.077 130 S HN -0.168 nan 8.310 nan 0.000 0.517 131 V N 2.220 122.213 119.914 0.131 0.000 2.380 131 V HA 0.370 4.490 4.120 -0.000 0.000 0.286 131 V C -0.183 175.989 176.094 0.129 0.000 1.015 131 V CA -0.549 61.863 62.300 0.187 0.000 0.834 131 V CB 1.114 33.016 31.823 0.131 0.000 1.009 131 V HN 0.893 nan 8.190 nan 0.000 0.428 132 I N 3.399 124.033 120.570 0.107 0.000 2.779 132 I HA 0.465 4.635 4.170 -0.000 0.000 0.285 132 I C 1.212 177.359 176.117 0.049 0.000 1.134 132 I CA 0.236 61.550 61.300 0.023 0.000 1.398 132 I CB 1.027 38.974 38.000 -0.089 0.000 1.404 132 I HN 0.715 nan 8.210 nan 0.000 0.587 133 G N 6.140 114.955 108.800 0.024 0.000 2.365 133 G HA2 0.168 4.128 3.960 -0.000 0.000 0.249 133 G HA3 0.168 4.128 3.960 -0.000 0.000 0.249 133 G C 0.734 175.652 174.900 0.029 0.000 1.288 133 G CA -0.426 44.690 45.100 0.028 0.000 0.887 133 G HN 0.797 nan 8.290 nan 0.000 0.524 134 L N 2.398 123.649 121.223 0.046 0.000 1.989 134 L HA -0.208 4.132 4.340 -0.000 0.000 0.211 134 L C 3.248 180.133 176.870 0.025 0.000 1.071 134 L CA 1.976 56.848 54.840 0.053 0.000 0.749 134 L CB -0.471 41.623 42.059 0.059 0.000 0.890 134 L HN 0.728 nan 8.230 nan 0.000 0.431 135 S N -0.677 115.030 115.700 0.012 0.000 2.440 135 S HA -0.180 4.290 4.470 -0.000 0.000 0.238 135 S C 1.922 176.509 174.600 -0.021 0.000 1.010 135 S CA 0.803 59.001 58.200 -0.004 0.000 0.972 135 S CB -0.291 62.903 63.200 -0.009 0.000 0.774 135 S HN 0.293 nan 8.310 nan 0.000 0.501 136 K N 1.535 121.920 120.400 -0.025 0.000 2.097 136 K HA 0.082 4.402 4.320 -0.000 0.000 0.206 136 K C 2.020 178.587 176.600 -0.055 0.000 1.049 136 K CA 1.260 57.516 56.287 -0.052 0.000 0.933 136 K CB -0.786 31.687 32.500 -0.045 0.000 0.717 136 K HN 0.533 nan 8.250 nan 0.000 0.442 137 I N 1.634 122.187 120.570 -0.029 0.000 2.142 137 I HA -0.308 3.862 4.170 -0.000 0.000 0.240 137 I C 2.116 178.232 176.117 -0.001 0.000 1.078 137 I CA 1.124 62.416 61.300 -0.013 0.000 1.343 137 I CB -0.465 37.542 38.000 0.012 0.000 1.046 137 I HN 0.223 nan 8.210 nan 0.000 0.405 138 N N 1.119 119.819 118.700 -0.001 0.000 2.036 138 N HA -0.219 4.521 4.740 -0.000 0.000 0.195 138 N C 1.971 177.469 175.510 -0.019 0.000 1.037 138 N CA 1.602 54.651 53.050 -0.002 0.000 0.855 138 N CB -0.295 38.189 38.487 -0.005 0.000 1.033 138 N HN 0.428 nan 8.380 nan 0.000 0.423 139 R N 0.786 121.255 120.500 -0.051 0.000 2.091 139 R HA -0.032 4.308 4.340 -0.000 0.000 0.238 139 R C 2.366 178.595 176.300 -0.119 0.000 1.136 139 R CA 0.967 57.012 56.100 -0.092 0.000 0.959 139 R CB -0.459 29.760 30.300 -0.134 0.000 0.856 139 R HN 0.285 nan 8.270 nan 0.000 0.437 140 I N 0.605 121.100 120.570 -0.125 0.000 2.361 140 I HA -0.232 3.938 4.170 -0.000 0.000 0.251 140 I C 2.259 178.445 176.117 0.115 0.000 1.133 140 I CA 0.931 62.164 61.300 -0.111 0.000 1.413 140 I CB -0.198 37.798 38.000 -0.007 0.000 1.073 140 I HN -0.033 nan 8.210 nan 0.000 0.424 141 V N 0.114 120.089 119.914 0.102 0.000 2.244 141 V HA -0.262 3.858 4.120 -0.000 0.000 0.244 141 V C 2.485 178.635 176.094 0.093 0.000 1.042 141 V CA 1.628 64.010 62.300 0.137 0.000 1.006 141 V CB -0.667 31.201 31.823 0.076 0.000 0.641 141 V HN 0.407 nan 8.190 nan 0.000 0.446 142 Q N -0.926 118.888 119.800 0.024 0.000 2.181 142 Q HA -0.222 4.118 4.340 -0.000 0.000 0.205 142 Q C 2.050 178.017 176.000 -0.054 0.000 0.980 142 Q CA 1.818 57.610 55.803 -0.019 0.000 0.862 142 Q CB -0.584 28.131 28.738 -0.039 0.000 0.905 142 Q HN 0.691 nan 8.270 nan 0.000 0.429 143 F N 0.234 120.051 119.950 -0.222 0.000 2.069 143 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 143 F C 1.576 177.168 175.800 -0.346 0.000 1.113 143 F CA 1.358 59.126 58.000 -0.386 0.000 1.214 143 F CB -0.388 38.189 39.000 -0.705 0.000 0.978 143 F HN -0.024 nan 8.300 nan 0.000 0.474 144 F N -0.010 119.857 119.950 -0.138 0.000 2.780 144 F HA 0.200 4.727 4.527 0.000 0.000 0.299 144 F C 2.206 177.909 175.800 -0.161 0.000 1.146 144 F CA 0.593 58.480 58.000 -0.188 0.000 1.428 144 F CB -1.030 37.989 39.000 0.033 0.000 1.115 144 F HN 0.086 nan 8.300 nan 0.000 0.583 145 A N -1.088 121.724 122.820 -0.013 0.000 2.081 145 A HA 0.024 4.344 4.320 -0.000 0.000 0.214 145 A C 1.472 178.994 177.584 -0.103 0.000 1.158 145 A CA 0.294 52.312 52.037 -0.030 0.000 0.724 145 A CB -0.160 18.825 19.000 -0.024 0.000 0.826 145 A HN 0.106 nan 8.150 nan 0.000 0.463 146 Q N 1.181 120.869 119.800 -0.186 0.000 3.247 146 Q HA 0.294 4.634 4.340 -0.000 0.000 0.326 146 Q C -0.745 175.167 176.000 -0.145 0.000 1.402 146 Q CA 0.404 56.082 55.803 -0.208 0.000 0.994 146 Q CB -0.296 28.294 28.738 -0.246 0.000 1.647 146 Q HN 0.527 nan 8.270 nan 0.000 0.523 147 R N 0.351 120.828 120.500 -0.039 0.000 2.663 147 R HA 0.373 4.713 4.340 -0.000 0.000 0.267 147 R C -2.893 173.453 176.300 0.078 0.000 1.038 147 R CA -2.057 54.072 56.100 0.048 0.000 0.886 147 R CB 1.660 31.925 30.300 -0.058 0.000 1.249 147 R HN -0.018 nan 8.270 nan 0.000 0.463 148 P HA 0.022 nan 4.420 nan 0.000 0.269 148 P C -0.804 176.489 177.300 -0.012 0.000 1.252 148 P CA 0.173 63.231 63.100 -0.070 0.000 0.780 148 P CB 0.656 32.168 31.700 -0.313 0.000 0.829 149 Q N 1.449 121.273 119.800 0.040 0.000 2.385 149 Q HA 0.628 4.968 4.340 -0.000 0.000 0.262 149 Q C -0.830 175.234 176.000 0.108 0.000 1.050 149 Q CA -0.978 54.859 55.803 0.057 0.000 0.903 149 Q CB 2.407 31.179 28.738 0.057 0.000 1.325 149 Q HN 0.120 nan 8.270 nan 0.000 0.485 150 V N 1.167 121.147 119.914 0.111 0.000 2.638 150 V HA 0.086 4.206 4.120 -0.000 0.000 0.306 150 V C 0.935 177.116 176.094 0.145 0.000 1.052 150 V CA -0.129 62.269 62.300 0.164 0.000 0.885 150 V CB 1.933 33.831 31.823 0.126 0.000 0.999 150 V HN 0.809 nan 8.190 nan 0.000 0.424 151 Q N 2.594 122.513 119.800 0.197 0.000 2.096 151 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 151 Q C 1.469 177.524 176.000 0.091 0.000 0.982 151 Q CA 2.624 58.520 55.803 0.156 0.000 0.850 151 Q CB 0.272 29.147 28.738 0.228 0.000 0.901 151 Q HN 0.916 nan 8.270 nan 0.000 0.422 152 E N 0.040 120.286 120.200 0.077 0.000 2.097 152 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 152 E C 1.848 178.465 176.600 0.029 0.000 1.000 152 E CA 1.433 57.861 56.400 0.047 0.000 0.804 152 E CB -0.189 29.535 29.700 0.040 0.000 0.740 152 E HN 0.269 nan 8.360 nan 0.000 0.454 153 R N 0.302 120.821 120.500 0.032 0.000 2.057 153 R HA -0.079 4.261 4.340 -0.000 0.000 0.229 153 R C 2.260 178.553 176.300 -0.012 0.000 1.136 153 R CA 0.928 57.033 56.100 0.008 0.000 0.952 153 R CB -0.386 29.924 30.300 0.016 0.000 0.848 153 R HN 0.238 nan 8.270 nan 0.000 0.430 154 L N 1.329 122.559 121.223 0.013 0.000 2.089 154 L HA -0.183 4.157 4.340 -0.000 0.000 0.213 154 L C 1.776 178.632 176.870 -0.023 0.000 1.079 154 L CA 2.268 57.113 54.840 0.008 0.000 0.758 154 L CB -0.886 41.201 42.059 0.046 0.000 0.891 154 L HN 0.225 nan 8.230 nan 0.000 0.433 155 T N -0.929 113.622 114.554 -0.005 0.000 2.821 155 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 155 T C 1.827 176.497 174.700 -0.049 0.000 1.046 155 T CA 1.229 63.322 62.100 -0.011 0.000 1.139 155 T CB -0.159 68.718 68.868 0.015 0.000 0.871 155 T HN 0.408 nan 8.240 nan 0.000 0.454 156 Q N 1.266 121.032 119.800 -0.056 0.000 2.046 156 Q HA -0.050 4.290 4.340 -0.000 0.000 0.200 156 Q C 2.510 178.424 176.000 -0.142 0.000 0.975 156 Q CA 1.289 57.046 55.803 -0.076 0.000 0.836 156 Q CB -0.365 28.341 28.738 -0.054 0.000 0.896 156 Q HN 0.660 nan 8.270 nan 0.000 0.428 157 Q N 0.302 119.974 119.800 -0.213 0.000 2.014 157 Q HA -0.158 4.182 4.340 -0.000 0.000 0.207 157 Q C 2.275 177.940 176.000 -0.559 0.000 0.993 157 Q CA 1.370 56.913 55.803 -0.434 0.000 0.850 157 Q CB -0.322 28.053 28.738 -0.606 0.000 0.916 157 Q HN 0.354 nan 8.270 nan 0.000 0.417 158 I N 0.531 120.838 120.570 -0.438 0.000 2.194 158 I HA -0.305 3.865 4.170 -0.000 0.000 0.246 158 I C 2.396 178.451 176.117 -0.103 0.000 1.093 158 I CA 0.817 61.997 61.300 -0.200 0.000 1.355 158 I CB -0.315 37.672 38.000 -0.022 0.000 1.046 158 I HN 0.220 nan 8.210 nan 0.000 0.413 159 L N 0.678 121.836 121.223 -0.107 0.000 2.017 159 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 159 L C 2.357 179.190 176.870 -0.062 0.000 1.073 159 L CA 1.925 56.717 54.840 -0.080 0.000 0.745 159 L CB -0.411 41.600 42.059 -0.080 0.000 0.894 159 L HN 0.061 nan 8.230 nan 0.000 0.432 160 I N 0.449 120.970 120.570 -0.081 0.000 2.113 160 I HA -0.255 3.915 4.170 -0.000 0.000 0.238 160 I C 2.804 178.916 176.117 -0.009 0.000 1.070 160 I CA 1.548 62.817 61.300 -0.052 0.000 1.332 160 I CB -2.133 35.823 38.000 -0.074 0.000 1.044 160 I HN 0.375 nan 8.210 nan 0.000 0.402 161 A N 0.889 123.709 122.820 -0.000 0.000 1.958 161 A HA -0.215 4.105 4.320 -0.000 0.000 0.221 161 A C 2.428 180.095 177.584 0.138 0.000 1.178 161 A CA 1.792 53.931 52.037 0.170 0.000 0.642 161 A CB -0.962 18.288 19.000 0.417 0.000 0.816 161 A HN 0.467 nan 8.150 nan 0.000 0.453 162 L N -1.803 119.458 121.223 0.063 0.000 2.179 162 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 162 L C 2.831 179.696 176.870 -0.009 0.000 1.096 162 L CA 1.209 56.055 54.840 0.009 0.000 0.779 162 L CB -0.474 41.560 42.059 -0.043 0.000 0.922 162 L HN 0.473 nan 8.230 nan 0.000 0.443 163 Q N -0.520 119.282 119.800 0.003 0.000 2.079 163 Q HA -0.171 4.169 4.340 -0.000 0.000 0.200 163 Q C 2.175 178.185 176.000 0.016 0.000 0.974 163 Q CA 2.135 57.945 55.803 0.012 0.000 0.840 163 Q CB -0.025 28.719 28.738 0.009 0.000 0.898 163 Q HN 0.411 nan 8.270 nan 0.000 0.430 164 T N 0.936 115.502 114.554 0.020 0.000 2.746 164 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 164 T C 1.708 176.422 174.700 0.023 0.000 1.039 164 T CA 0.917 63.029 62.100 0.020 0.000 1.142 164 T CB -0.114 68.769 68.868 0.024 0.000 0.866 164 T HN 0.192 nan 8.240 nan 0.000 0.444 165 L N 0.021 121.266 121.223 0.036 0.000 2.179 165 L HA 0.140 4.480 4.340 -0.000 0.000 0.208 165 L C 2.086 178.958 176.870 0.004 0.000 1.096 165 L CA 0.861 55.720 54.840 0.032 0.000 0.779 165 L CB -0.288 41.810 42.059 0.064 0.000 0.922 165 L HN 0.249 nan 8.230 nan 0.000 0.443 166 L N -0.911 120.303 121.223 -0.016 0.000 2.529 166 L HA 0.215 4.555 4.340 -0.000 0.000 0.223 166 L C 1.457 178.346 176.870 0.032 0.000 1.113 166 L CA 0.536 55.366 54.840 -0.016 0.000 0.861 166 L CB -0.157 41.854 42.059 -0.081 0.000 1.012 166 L HN 0.401 nan 8.230 nan 0.000 0.461 167 G N 0.559 109.376 108.800 0.029 0.000 2.143 167 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.248 167 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.248 167 G C 0.182 175.110 174.900 0.047 0.000 0.991 167 G CA 0.440 45.560 45.100 0.035 0.000 0.689 167 G HN 0.309 nan 8.290 nan 0.000 0.522 168 T N -0.558 114.034 114.554 0.062 0.000 2.906 168 T HA 0.520 4.870 4.350 -0.000 0.000 0.295 168 T C 0.694 175.438 174.700 0.073 0.000 1.061 168 T CA -0.602 61.542 62.100 0.074 0.000 1.000 168 T CB 1.486 70.423 68.868 0.115 0.000 1.103 168 T HN -0.014 nan 8.240 nan 0.000 0.486 169 N N 1.377 120.116 118.700 0.066 0.000 2.422 169 N HA 0.009 4.749 4.740 -0.000 0.000 0.181 169 N C 0.058 175.637 175.510 0.115 0.000 1.080 169 N CA 0.186 53.275 53.050 0.066 0.000 0.893 169 N CB 0.041 38.555 38.487 0.044 0.000 0.973 169 N HN 0.406 nan 8.380 nan 0.000 0.456 170 N N 1.317 120.109 118.700 0.152 0.000 2.892 170 N HA 0.054 4.794 4.740 -0.000 0.000 0.300 170 N C -0.771 174.996 175.510 0.429 0.000 1.211 170 N CA 0.272 53.490 53.050 0.280 0.000 1.158 170 N CB 0.407 38.983 38.487 0.149 0.000 1.455 170 N HN -0.110 nan 8.380 nan 0.000 0.524 171 V N 0.022 120.097 119.914 0.268 0.000 2.888 171 V HA 0.797 4.917 4.120 -0.000 0.000 0.309 171 V C -0.455 175.383 176.094 -0.426 0.000 1.114 171 V CA -1.095 61.181 62.300 -0.039 0.000 0.940 171 V CB 2.025 33.839 31.823 -0.014 0.000 1.021 171 V HN 0.429 nan 8.190 nan 0.000 0.426 172 A N 3.388 125.675 122.820 -0.889 0.000 2.449 172 A HA 0.959 5.279 4.320 -0.000 0.000 0.302 172 A C -1.476 175.718 177.584 -0.650 0.000 1.048 172 A CA -0.629 50.761 52.037 -1.078 0.000 0.708 172 A CB 2.163 19.761 19.000 -2.337 0.000 1.274 172 A HN 0.772 nan 8.150 nan 0.000 0.410 173 V N 1.123 120.849 119.914 -0.314 0.000 2.686 173 V HA 0.718 4.838 4.120 -0.000 0.000 0.306 173 V C -0.185 175.972 176.094 0.105 0.000 1.065 173 V CA -0.377 61.897 62.300 -0.043 0.000 0.894 173 V CB 2.009 33.807 31.823 -0.042 0.000 1.004 173 V HN 1.017 nan 8.190 nan 0.000 0.424 174 S N 5.483 121.306 115.700 0.204 0.000 2.521 174 S HA 0.822 5.292 4.470 -0.000 0.000 0.295 174 S C -1.126 173.529 174.600 0.092 0.000 1.098 174 S CA -0.471 57.828 58.200 0.165 0.000 0.999 174 S CB 1.052 64.360 63.200 0.181 0.000 1.034 174 S HN 0.556 nan 8.310 nan 0.000 0.483 175 I N 3.436 124.046 120.570 0.066 0.000 2.498 175 I HA 0.425 4.595 4.170 -0.000 0.000 0.290 175 I C -1.152 174.991 176.117 0.043 0.000 1.032 175 I CA -0.646 60.684 61.300 0.050 0.000 1.073 175 I CB 2.097 40.127 38.000 0.050 0.000 1.251 175 I HN 0.576 nan 8.210 nan 0.000 0.426 176 D N 5.964 126.381 120.400 0.029 0.000 2.549 176 D HA 0.736 5.376 4.640 -0.000 0.000 0.251 176 D C -1.391 174.922 176.300 0.021 0.000 1.153 176 D CA -0.067 53.949 54.000 0.027 0.000 0.861 176 D CB 2.186 42.992 40.800 0.010 0.000 1.207 176 D HN 0.682 nan 8.370 nan 0.000 0.543 177 A N 2.661 125.504 122.820 0.038 0.000 2.593 177 A HA 0.642 4.962 4.320 -0.000 0.000 0.290 177 A C -1.527 176.075 177.584 0.030 0.000 1.126 177 A CA -0.593 51.446 52.037 0.004 0.000 0.695 177 A CB 1.650 20.614 19.000 -0.060 0.000 1.290 177 A HN 0.277 nan 8.150 nan 0.000 0.414 178 V N 2.239 122.136 119.914 -0.029 0.000 2.384 178 V HA 0.364 4.484 4.120 -0.000 0.000 0.287 178 V C -0.671 175.369 176.094 -0.090 0.000 1.020 178 V CA -0.445 61.831 62.300 -0.040 0.000 0.850 178 V CB 1.246 32.996 31.823 -0.121 0.000 0.987 178 V HN 0.831 nan 8.190 nan 0.000 0.436 179 H N 5.291 124.319 119.070 -0.069 0.000 2.640 179 H HA 0.201 4.757 4.556 0.000 0.000 0.297 179 H C -0.227 175.051 175.328 -0.084 0.000 1.073 179 H CA -0.162 55.885 56.048 -0.002 0.000 1.305 179 H CB 1.202 30.976 29.762 0.020 0.000 1.404 179 H HN 0.656 nan 8.280 nan 0.000 0.459 180 Y N 1.162 121.507 120.300 0.074 0.000 2.680 180 Y HA -0.148 4.402 4.550 0.000 0.000 0.303 180 Y C 2.384 178.294 175.900 0.016 0.000 1.166 180 Y CA 0.557 58.679 58.100 0.037 0.000 1.344 180 Y CB -0.009 38.462 38.460 0.018 0.000 1.002 180 Y HN 0.661 nan 8.280 nan 0.000 0.537 181 C N -3.846 115.518 119.300 0.105 0.000 2.697 181 C HA 0.262 4.722 4.460 -0.000 0.000 0.267 181 C C 1.770 176.706 174.990 -0.091 0.000 1.278 181 C CA -0.227 58.747 59.018 -0.073 0.000 1.708 181 C CB -1.226 26.366 27.740 -0.246 0.000 1.860 181 C HN 0.207 nan 8.230 nan 0.000 0.589 182 V N 0.661 120.556 119.914 -0.032 0.000 3.263 182 V HA 0.066 4.186 4.120 -0.000 0.000 0.248 182 V C 2.602 178.653 176.094 -0.072 0.000 1.145 182 V CA 1.439 63.705 62.300 -0.056 0.000 1.107 182 V CB -0.325 31.470 31.823 -0.046 0.000 0.797 182 V HN 0.573 nan 8.190 nan 0.000 0.467 183 K N 1.164 121.499 120.400 -0.108 0.000 2.102 183 K HA 0.149 4.469 4.320 -0.000 0.000 0.206 183 K C 1.986 178.556 176.600 -0.051 0.000 1.031 183 K CA 1.108 57.314 56.287 -0.134 0.000 0.962 183 K CB -0.155 32.146 32.500 -0.332 0.000 0.811 183 K HN 0.302 nan 8.250 nan 0.000 0.453 184 A N 1.816 124.648 122.820 0.020 0.000 2.235 184 A HA -0.015 4.305 4.320 -0.000 0.000 0.208 184 A C 0.921 178.533 177.584 0.048 0.000 1.172 184 A CA 0.319 52.414 52.037 0.098 0.000 0.786 184 A CB -0.231 18.914 19.000 0.242 0.000 0.804 184 A HN 0.417 nan 8.150 nan 0.000 0.479 185 R N -3.334 117.170 120.500 0.006 0.000 2.829 185 R HA 0.469 4.809 4.340 -0.000 0.000 0.267 185 R C 0.671 176.949 176.300 -0.037 0.000 1.051 185 R CA 0.296 56.388 56.100 -0.013 0.000 0.927 185 R CB -0.458 29.829 30.300 -0.023 0.000 1.292 185 R HN 1.089 nan 8.270 nan 0.000 0.445 186 G N 1.431 110.209 108.800 -0.036 0.000 2.596 186 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.304 186 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.304 186 G C 0.730 175.615 174.900 -0.026 0.000 1.189 186 G CA 0.731 45.810 45.100 -0.035 0.000 0.986 186 G HN 0.726 nan 8.290 nan 0.000 0.548 187 I N 2.117 122.668 120.570 -0.031 0.000 2.614 187 I HA 0.151 4.321 4.170 -0.000 0.000 0.258 187 I C 1.669 177.770 176.117 -0.026 0.000 1.189 187 I CA 1.718 63.002 61.300 -0.027 0.000 1.462 187 I CB -0.380 37.601 38.000 -0.032 0.000 1.092 187 I HN 0.556 nan 8.210 nan 0.000 0.442 188 R N 1.238 121.719 120.500 -0.031 0.000 3.422 188 R HA -0.205 4.135 4.340 -0.000 0.000 0.267 188 R C -0.283 175.997 176.300 -0.033 0.000 1.074 188 R CA 0.743 56.826 56.100 -0.028 0.000 0.718 188 R CB -2.316 27.975 30.300 -0.015 0.000 1.157 188 R HN 0.467 nan 8.270 nan 0.000 0.440 189 D N 0.010 120.385 120.400 -0.043 0.000 2.339 189 D HA 0.226 4.866 4.640 -0.000 0.000 0.256 189 D C 0.901 177.167 176.300 -0.058 0.000 1.214 189 D CA 0.605 54.579 54.000 -0.043 0.000 0.877 189 D CB 1.035 41.809 40.800 -0.043 0.000 1.111 189 D HN 0.376 nan 8.370 nan 0.000 0.478 190 A N 2.901 125.692 122.820 -0.047 0.000 2.238 190 A HA -0.001 4.319 4.320 -0.000 0.000 0.208 190 A C 1.552 179.104 177.584 -0.052 0.000 1.177 190 A CA 1.038 53.043 52.037 -0.054 0.000 0.804 190 A CB 0.014 18.996 19.000 -0.030 0.000 0.823 190 A HN 0.627 nan 8.150 nan 0.000 0.482 191 T N -3.485 111.043 114.554 -0.043 0.000 2.986 191 T HA 0.172 4.522 4.350 -0.000 0.000 0.264 191 T C 0.823 175.505 174.700 -0.029 0.000 0.964 191 T CA 0.555 62.636 62.100 -0.032 0.000 0.895 191 T CB -0.627 68.230 68.868 -0.020 0.000 1.163 191 T HN 0.431 nan 8.240 nan 0.000 0.517 192 S N 1.503 117.183 115.700 -0.034 0.000 2.576 192 S HA 0.753 5.223 4.470 -0.000 0.000 0.276 192 S C 0.047 174.638 174.600 -0.016 0.000 1.339 192 S CA -0.455 57.730 58.200 -0.025 0.000 1.039 192 S CB 1.095 64.277 63.200 -0.029 0.000 0.902 192 S HN 0.865 nan 8.310 nan 0.000 0.516 193 A N 2.042 124.863 122.820 0.001 0.000 2.469 193 A HA 0.825 5.145 4.320 -0.000 0.000 0.299 193 A C -0.234 177.371 177.584 0.035 0.000 1.098 193 A CA -0.944 51.108 52.037 0.026 0.000 0.737 193 A CB 1.489 20.503 19.000 0.022 0.000 1.312 193 A HN 0.848 nan 8.150 nan 0.000 0.414 194 T N 1.057 115.655 114.554 0.074 0.000 2.863 194 T HA 0.685 5.035 4.350 -0.000 0.000 0.285 194 T C -0.605 174.135 174.700 0.067 0.000 1.009 194 T CA -0.367 61.771 62.100 0.063 0.000 0.989 194 T CB 1.615 70.528 68.868 0.075 0.000 1.004 194 T HN 0.551 nan 8.240 nan 0.000 0.455 195 T N 2.886 117.467 114.554 0.044 0.000 2.840 195 T HA 0.652 5.002 4.350 -0.000 0.000 0.287 195 T C -0.043 174.684 174.700 0.044 0.000 0.991 195 T CA -0.770 61.355 62.100 0.041 0.000 0.964 195 T CB 1.231 70.112 68.868 0.022 0.000 0.954 195 T HN 0.843 nan 8.240 nan 0.000 0.438 196 T N -0.077 114.510 114.554 0.055 0.000 2.912 196 T HA 0.895 5.245 4.350 -0.000 0.000 0.288 196 T C -0.332 174.405 174.700 0.061 0.000 1.030 196 T CA -0.906 61.227 62.100 0.054 0.000 1.020 196 T CB 1.918 70.820 68.868 0.057 0.000 1.056 196 T HN 0.654 nan 8.240 nan 0.000 0.480 197 T N -1.342 113.249 114.554 0.062 0.000 2.982 197 T HA 0.660 5.010 4.350 -0.000 0.000 0.321 197 T C -1.088 173.642 174.700 0.050 0.000 1.229 197 T CA -0.758 61.390 62.100 0.081 0.000 1.044 197 T CB 1.506 70.457 68.868 0.137 0.000 1.184 197 T HN 0.665 nan 8.240 nan 0.000 0.477 198 S N 2.123 117.833 115.700 0.017 0.000 2.532 198 S HA 0.758 5.228 4.470 -0.000 0.000 0.299 198 S C -0.828 173.732 174.600 -0.067 0.000 1.105 198 S CA -0.835 57.356 58.200 -0.016 0.000 1.018 198 S CB 0.912 64.093 63.200 -0.032 0.000 1.021 198 S HN 0.737 nan 8.310 nan 0.000 0.483 199 L N 1.894 123.094 121.223 -0.039 0.000 2.362 199 L HA 0.880 5.220 4.340 -0.000 0.000 0.271 199 L C 0.451 177.324 176.870 0.005 0.000 1.002 199 L CA -0.707 54.099 54.840 -0.057 0.000 0.818 199 L CB 2.096 44.176 42.059 0.035 0.000 1.298 199 L HN 0.774 nan 8.230 nan 0.000 0.420 200 G N -0.169 108.656 108.800 0.042 0.000 2.537 200 G HA2 0.629 4.589 3.960 -0.000 0.000 0.308 200 G HA3 0.629 4.589 3.960 -0.000 0.000 0.308 200 G C 0.031 175.031 174.900 0.166 0.000 1.237 200 G CA -0.149 45.001 45.100 0.083 0.000 0.968 200 G HN 0.939 nan 8.290 nan 0.000 0.481 201 G N -0.419 108.437 108.800 0.093 0.000 2.602 201 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.306 201 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.306 201 G C 1.391 176.305 174.900 0.022 0.000 1.301 201 G CA 0.513 45.647 45.100 0.057 0.000 0.974 201 G HN 1.187 nan 8.290 nan 0.000 0.547 202 L N -0.785 120.395 121.223 -0.071 0.000 2.137 202 L HA -0.150 4.190 4.340 -0.000 0.000 0.213 202 L C 2.891 179.664 176.870 -0.162 0.000 1.085 202 L CA 2.035 56.778 54.840 -0.161 0.000 0.760 202 L CB -0.532 41.357 42.059 -0.282 0.000 0.893 202 L HN 0.441 nan 8.230 nan 0.000 0.434 203 F N 0.072 119.996 119.950 -0.043 0.000 2.307 203 F HA -0.235 4.292 4.527 -0.000 0.000 0.301 203 F C 2.545 178.325 175.800 -0.032 0.000 1.076 203 F CA 1.568 59.534 58.000 -0.056 0.000 1.383 203 F CB -0.323 38.589 39.000 -0.146 0.000 1.055 203 F HN 0.051 nan 8.300 nan 0.000 0.526 204 K N -0.527 119.947 120.400 0.123 0.000 2.262 204 K HA -0.022 4.298 4.320 -0.000 0.000 0.200 204 K C 2.300 178.913 176.600 0.021 0.000 1.058 204 K CA 0.904 57.233 56.287 0.070 0.000 0.974 204 K CB 0.034 32.569 32.500 0.058 0.000 0.910 204 K HN 0.193 nan 8.250 nan 0.000 0.484 205 S N -0.237 115.462 115.700 -0.001 0.000 2.387 205 S HA -0.001 4.469 4.470 -0.000 0.000 0.221 205 S C 1.100 175.673 174.600 -0.044 0.000 1.041 205 S CA 0.245 58.432 58.200 -0.021 0.000 0.959 205 S CB -0.158 63.029 63.200 -0.021 0.000 0.843 205 S HN 0.126 nan 8.310 nan 0.000 0.488 206 S N 1.623 117.286 115.700 -0.062 0.000 2.443 206 S HA 0.188 4.658 4.470 -0.000 0.000 0.284 206 S C 0.930 175.476 174.600 -0.090 0.000 1.206 206 S CA -0.428 57.725 58.200 -0.078 0.000 1.074 206 S CB 0.872 64.010 63.200 -0.104 0.000 0.963 206 S HN 0.469 nan 8.310 nan 0.000 0.501 207 Q N 5.027 124.764 119.800 -0.104 0.000 2.170 207 Q HA -0.140 4.200 4.340 -0.000 0.000 0.203 207 Q C 1.733 177.624 176.000 -0.182 0.000 0.976 207 Q CA 2.373 58.066 55.803 -0.183 0.000 0.858 207 Q CB -0.451 28.188 28.738 -0.166 0.000 0.907 207 Q HN 0.916 nan 8.270 nan 0.000 0.433 208 N N -1.508 117.141 118.700 -0.086 0.000 2.106 208 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 208 N C 1.390 176.903 175.510 0.004 0.000 1.029 208 N CA 2.226 55.260 53.050 -0.028 0.000 0.848 208 N CB -0.514 37.960 38.487 -0.023 0.000 1.007 208 N HN 0.200 nan 8.380 nan 0.000 0.423 209 T N 0.069 114.597 114.554 -0.042 0.000 2.867 209 T HA -0.060 4.290 4.350 -0.000 0.000 0.268 209 T C 1.778 176.527 174.700 0.081 0.000 1.057 209 T CA 0.745 62.812 62.100 -0.055 0.000 1.136 209 T CB -0.246 68.472 68.868 -0.251 0.000 0.874 209 T HN 0.282 nan 8.240 nan 0.000 0.466 210 R N 0.382 120.921 120.500 0.065 0.000 2.083 210 R HA -0.141 4.199 4.340 -0.000 0.000 0.237 210 R C 2.119 178.623 176.300 0.340 0.000 1.137 210 R CA 1.789 58.002 56.100 0.189 0.000 0.951 210 R CB -0.292 30.012 30.300 0.007 0.000 0.851 210 R HN 0.603 nan 8.270 nan 0.000 0.434 211 H N -0.912 118.243 119.070 0.142 0.000 2.470 211 H HA 0.005 4.561 4.556 -0.000 0.000 0.289 211 H C 1.843 177.241 175.328 0.117 0.000 1.033 211 H CA 0.619 56.736 56.048 0.114 0.000 1.331 211 H CB 0.316 30.118 29.762 0.066 0.000 1.414 211 H HN 0.407 nan 8.280 nan 0.000 0.545 212 E N 0.483 120.836 120.200 0.255 0.000 2.077 212 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 212 E C 1.650 178.398 176.600 0.247 0.000 0.989 212 E CA 0.948 57.467 56.400 0.198 0.000 0.800 212 E CB -0.010 29.788 29.700 0.163 0.000 0.746 212 E HN 0.345 nan 8.360 nan 0.000 0.452 213 F N 1.198 121.279 119.950 0.218 0.000 2.084 213 F HA -0.130 4.397 4.527 -0.000 0.000 0.296 213 F C 1.910 177.784 175.800 0.124 0.000 1.111 213 F CA 1.210 59.342 58.000 0.220 0.000 1.224 213 F CB -0.324 38.874 39.000 0.331 0.000 0.991 213 F HN -0.096 nan 8.300 nan 0.000 0.471 214 L N 0.393 121.631 121.223 0.025 0.000 2.042 214 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 214 L C 2.752 179.503 176.870 -0.199 0.000 1.076 214 L CA 1.753 56.507 54.840 -0.144 0.000 0.749 214 L CB -0.798 41.305 42.059 0.074 0.000 0.893 214 L HN 0.159 nan 8.230 nan 0.000 0.432 215 R N 0.518 120.960 120.500 -0.096 0.000 2.152 215 R HA -0.154 4.186 4.340 -0.000 0.000 0.232 215 R C 1.904 178.122 176.300 -0.138 0.000 1.117 215 R CA 1.367 57.410 56.100 -0.096 0.000 0.981 215 R CB -0.077 30.209 30.300 -0.023 0.000 0.870 215 R HN 0.365 nan 8.270 nan 0.000 0.451 216 A N 0.407 123.125 122.820 -0.171 0.000 2.238 216 A HA 0.203 4.522 4.320 -0.000 0.000 0.210 216 A C 0.701 178.038 177.584 -0.411 0.000 1.179 216 A CA -0.200 51.750 52.037 -0.144 0.000 0.827 216 A CB 0.314 19.321 19.000 0.012 0.000 0.856 216 A HN 0.083 nan 8.150 nan 0.000 0.488 217 V N -0.486 119.113 119.914 -0.524 0.000 3.133 217 V HA 0.390 4.510 4.120 -0.000 0.000 0.305 217 V C 0.827 176.625 176.094 -0.493 0.000 1.084 217 V CA -0.396 61.591 62.300 -0.522 0.000 1.089 217 V CB 0.632 32.160 31.823 -0.492 0.000 1.073 217 V HN 0.751 nan 8.190 nan 0.000 0.477 218 R N 2.076 122.370 120.500 -0.344 0.000 2.650 218 R HA -0.164 4.176 4.340 -0.000 0.000 0.315 218 R C -0.898 175.221 176.300 -0.302 0.000 0.986 218 R CA 0.422 56.381 56.100 -0.234 0.000 0.744 218 R CB -2.215 27.984 30.300 -0.168 0.000 2.072 218 R HN 0.863 nan 8.270 nan 0.000 0.477 219 H N 3.631 122.698 119.070 -0.005 0.000 2.439 219 H HA 0.116 4.672 4.556 0.000 0.000 0.239 219 H C -0.172 175.185 175.328 0.048 0.000 1.432 219 H CA -0.566 55.492 56.048 0.017 0.000 1.373 219 H CB 0.363 30.125 29.762 -0.001 0.000 1.463 219 H HN 0.381 nan 8.280 nan 0.000 0.530 220 H N 3.996 123.106 119.070 0.068 0.000 3.440 220 H HA -0.080 4.476 4.556 -0.000 0.000 0.232 220 H C -0.186 175.170 175.328 0.047 0.000 1.130 220 H CA 0.582 56.655 56.048 0.042 0.000 1.459 220 H CB -0.586 29.186 29.762 0.018 0.000 1.607 220 H HN 0.677 nan 8.280 nan 0.000 0.515 221 N N 0.000 118.723 118.700 0.038 0.000 1.763 221 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 221 N CA 0.000 53.087 53.050 0.061 0.000 0.885 221 N CB 0.000 38.549 38.487 0.104 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667