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 1n3t_1_B 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 SVKARGIRDA 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 0.000 177.304 177.300 0.006 0.000 1.155 1 P CA 0.000 63.103 63.100 0.006 0.000 0.800 1 P CB 0.000 31.705 31.700 0.008 0.000 0.726 2 S N 1.303 117.005 115.700 0.003 0.000 3.026 2 S HA 0.561 5.031 4.470 0.000 0.000 0.169 2 S C 0.560 175.162 174.600 0.002 0.000 0.680 2 S CA 0.035 58.236 58.200 0.001 0.000 0.826 2 S CB 0.034 63.230 63.200 -0.007 0.000 0.779 2 S HN 0.435 nan 8.310 nan 0.000 0.664 3 L N 0.094 121.312 121.223 -0.008 0.000 2.816 3 L HA 0.583 4.923 4.340 0.000 0.000 0.245 3 L C -0.581 176.282 176.870 -0.013 0.000 1.687 3 L CA -0.652 54.183 54.840 -0.008 0.000 1.762 3 L CB 1.161 43.200 42.059 -0.034 0.000 2.007 3 L HN 0.527 nan 8.230 nan 0.000 0.558 4 S N -1.578 114.104 115.700 -0.030 0.000 2.542 4 S HA 0.378 4.848 4.470 0.000 0.000 0.293 4 S C 0.189 174.756 174.600 -0.055 0.000 1.089 4 S CA -0.771 57.414 58.200 -0.024 0.000 0.961 4 S CB 2.312 65.516 63.200 0.007 0.000 1.062 4 S HN 0.509 nan 8.310 nan 0.000 0.483 5 K N 1.166 121.545 120.400 -0.035 0.000 2.059 5 K HA -0.203 4.117 4.320 0.000 0.000 0.212 5 K C 1.642 178.201 176.600 -0.069 0.000 1.050 5 K CA 2.347 58.608 56.287 -0.043 0.000 0.927 5 K CB -0.286 32.202 32.500 -0.020 0.000 0.714 5 K HN 0.676 nan 8.250 nan 0.000 0.447 6 E N 0.545 120.711 120.200 -0.056 0.000 2.007 6 E HA -0.157 4.193 4.350 0.000 0.000 0.194 6 E C 1.994 178.417 176.600 -0.294 0.000 0.999 6 E CA 1.348 57.702 56.400 -0.077 0.000 0.811 6 E CB -0.447 29.290 29.700 0.062 0.000 0.762 6 E HN 0.333 nan 8.360 nan 0.000 0.450 7 A N 1.224 123.752 122.820 -0.486 0.000 1.954 7 A HA -0.306 4.014 4.320 0.000 0.000 0.222 7 A C 2.362 179.619 177.584 -0.546 0.000 1.199 7 A CA 2.620 54.136 52.037 -0.868 0.000 0.657 7 A CB -1.149 17.585 19.000 -0.444 0.000 0.823 7 A HN 0.306 nan 8.150 nan 0.000 0.463 8 A N -0.533 122.099 122.820 -0.314 0.000 1.855 8 A HA -0.010 4.310 4.320 0.000 0.000 0.215 8 A C 2.182 179.658 177.584 -0.180 0.000 1.191 8 A CA 1.461 53.364 52.037 -0.225 0.000 0.613 8 A CB -0.692 18.228 19.000 -0.134 0.000 0.829 8 A HN 0.491 nan 8.150 nan 0.000 0.442 9 L N -0.340 120.796 121.223 -0.146 0.000 2.013 9 L HA -0.226 4.114 4.340 0.000 0.000 0.212 9 L C 2.559 179.377 176.870 -0.086 0.000 1.073 9 L CA 1.453 56.237 54.840 -0.093 0.000 0.753 9 L CB -0.688 41.336 42.059 -0.059 0.000 0.890 9 L HN 0.269 nan 8.230 nan 0.000 0.432 10 V N -0.880 118.964 119.914 -0.117 0.000 2.295 10 V HA -0.322 3.798 4.120 0.000 0.000 0.246 10 V C 2.440 178.535 176.094 0.001 0.000 1.049 10 V CA 2.125 64.422 62.300 -0.005 0.000 1.024 10 V CB -0.736 31.112 31.823 0.042 0.000 0.648 10 V HN 0.499 nan 8.190 nan 0.000 0.447 11 H N 0.909 119.791 119.070 -0.313 0.000 2.267 11 H HA -0.177 4.379 4.556 0.000 0.000 0.297 11 H C 2.285 177.505 175.328 -0.181 0.000 1.080 11 H CA 2.396 58.208 56.048 -0.394 0.000 1.278 11 H CB -0.167 29.091 29.762 -0.840 0.000 1.365 11 H HN 0.518 nan 8.280 nan 0.000 0.489 12 E N -0.170 119.874 120.200 -0.259 0.000 2.097 12 E HA -0.207 4.143 4.350 0.000 0.000 0.196 12 E C 2.340 178.835 176.600 -0.176 0.000 1.000 12 E CA 0.964 57.223 56.400 -0.235 0.000 0.804 12 E CB -0.226 29.402 29.700 -0.120 0.000 0.740 12 E HN 0.619 nan 8.360 nan 0.000 0.454 13 A N 0.788 123.541 122.820 -0.112 0.000 1.972 13 A HA -0.129 4.191 4.320 0.000 0.000 0.219 13 A C 2.117 179.660 177.584 -0.069 0.000 1.169 13 A CA 0.980 52.977 52.037 -0.066 0.000 0.635 13 A CB -0.369 18.616 19.000 -0.025 0.000 0.810 13 A HN 0.139 nan 8.150 nan 0.000 0.446 14 L N -0.955 120.218 121.223 -0.084 0.000 2.162 14 L HA -0.068 4.272 4.340 0.000 0.000 0.205 14 L C 2.432 179.239 176.870 -0.105 0.000 1.086 14 L CA 0.558 55.362 54.840 -0.061 0.000 0.778 14 L CB -0.331 41.743 42.059 0.025 0.000 0.928 14 L HN 0.223 nan 8.230 nan 0.000 0.446 15 V N 0.262 120.049 119.914 -0.212 0.000 2.407 15 V HA -0.267 3.853 4.120 0.000 0.000 0.248 15 V C 2.781 178.807 176.094 -0.113 0.000 1.055 15 V CA 1.703 63.890 62.300 -0.189 0.000 1.049 15 V CB -0.855 30.799 31.823 -0.282 0.000 0.662 15 V HN 0.460 nan 8.190 nan 0.000 0.455 16 A N -0.129 122.625 122.820 -0.110 0.000 1.908 16 A HA -0.268 4.052 4.320 0.000 0.000 0.218 16 A C 2.362 179.915 177.584 -0.052 0.000 1.181 16 A CA 2.147 54.141 52.037 -0.072 0.000 0.627 16 A CB -0.499 18.462 19.000 -0.065 0.000 0.818 16 A HN 0.470 nan 8.150 nan 0.000 0.445 17 R N -1.281 119.189 120.500 -0.050 0.000 2.317 17 R HA 0.215 4.555 4.340 0.000 0.000 0.208 17 R C 0.990 177.270 176.300 -0.032 0.000 0.914 17 R CA 0.646 56.725 56.100 -0.036 0.000 1.060 17 R CB -0.230 30.051 30.300 -0.032 0.000 1.015 17 R HN 0.688 nan 8.270 nan 0.000 0.498 18 G N 1.138 109.915 108.800 -0.038 0.000 2.273 18 G HA2 -0.247 3.713 3.960 0.000 0.000 0.280 18 G HA3 -0.247 3.713 3.960 0.000 0.000 0.280 18 G C 0.239 175.128 174.900 -0.019 0.000 1.047 18 G CA 0.195 45.278 45.100 -0.028 0.000 0.869 18 G HN 0.364 nan 8.290 nan 0.000 0.502 19 L N -0.839 120.372 121.223 -0.021 0.000 2.728 19 L HA 0.285 4.625 4.340 0.000 0.000 0.238 19 L C 1.049 177.924 176.870 0.007 0.000 1.143 19 L CA -0.368 54.463 54.840 -0.015 0.000 0.937 19 L CB 0.198 42.236 42.059 -0.035 0.000 1.225 19 L HN 0.146 nan 8.230 nan 0.000 0.507 20 E N 0.904 121.120 120.200 0.027 0.000 2.366 20 E HA 0.135 4.485 4.350 0.000 0.000 0.266 20 E C -0.110 176.539 176.600 0.082 0.000 1.051 20 E CA 0.030 56.486 56.400 0.093 0.000 0.884 20 E CB 1.191 30.955 29.700 0.107 0.000 1.006 20 E HN -0.042 nan 8.360 nan 0.000 0.417 21 T N 4.473 119.093 114.554 0.110 0.000 2.940 21 T HA 0.088 4.438 4.350 0.000 0.000 0.309 21 T C -2.202 172.528 174.700 0.049 0.000 1.056 21 T CA -0.766 61.372 62.100 0.063 0.000 1.137 21 T CB 0.135 69.036 68.868 0.054 0.000 0.976 21 T HN 0.146 nan 8.240 nan 0.000 0.547 22 P HA 0.197 nan 4.420 nan 0.000 0.257 22 P C -0.966 176.335 177.300 0.002 0.000 1.227 22 P CA -0.006 63.096 63.100 0.003 0.000 0.981 22 P CB 0.071 31.759 31.700 -0.020 0.000 1.044 23 L N 3.365 124.603 121.223 0.025 0.000 2.323 23 L HA 0.545 4.885 4.340 0.000 0.000 0.265 23 L C 0.533 177.414 176.870 0.019 0.000 1.012 23 L CA -0.695 54.160 54.840 0.025 0.000 0.820 23 L CB 1.809 43.907 42.059 0.064 0.000 1.334 23 L HN 0.133 nan 8.230 nan 0.000 0.427 24 R N 1.000 121.505 120.500 0.008 0.000 2.604 24 R HA 0.541 4.881 4.340 0.000 0.000 0.287 24 R C -2.302 173.998 176.300 0.000 0.000 0.970 24 R CA -1.754 54.345 56.100 -0.002 0.000 0.946 24 R CB 1.399 31.690 30.300 -0.015 0.000 1.127 24 R HN 0.363 nan 8.270 nan 0.000 0.473 25 P HA 0.040 nan 4.420 nan 0.000 0.257 25 P C -2.118 175.157 177.300 -0.040 0.000 1.189 25 P CA -0.742 62.349 63.100 -0.013 0.000 0.780 25 P CB 0.412 32.099 31.700 -0.022 0.000 0.772 26 P HA -0.259 nan 4.420 nan 0.000 0.218 26 P C 0.853 178.084 177.300 -0.114 0.000 1.147 26 P CA 1.100 64.184 63.100 -0.026 0.000 0.827 26 P CB 0.002 31.711 31.700 0.015 0.000 0.778 27 V N -3.416 116.422 119.914 -0.126 0.000 0.679 27 V HA -0.334 3.786 4.120 0.000 0.000 0.092 27 V C 0.811 176.831 176.094 -0.122 0.000 0.966 27 V CA 2.284 64.462 62.300 -0.203 0.000 3.136 27 V CB -2.245 29.309 31.823 -0.449 0.000 0.296 27 V HN 0.398 nan 8.190 nan 0.000 0.258 28 H N 1.308 120.388 119.070 0.016 0.000 2.496 28 H HA 0.752 5.308 4.556 -0.000 0.000 0.342 28 H C -0.256 175.083 175.328 0.019 0.000 1.170 28 H CA -0.954 55.104 56.048 0.016 0.000 1.274 28 H CB 0.456 30.227 29.762 0.016 0.000 1.538 28 H HN 0.635 nan 8.280 nan 0.000 0.542 29 E N 1.845 122.173 120.200 0.213 0.000 2.026 29 E HA 0.088 4.438 4.350 0.000 0.000 0.253 29 E C -0.360 176.287 176.600 0.078 0.000 1.056 29 E CA -0.425 56.056 56.400 0.136 0.000 0.927 29 E CB 0.348 30.095 29.700 0.078 0.000 1.172 29 E HN 0.539 nan 8.360 nan 0.000 0.445 30 M N 2.438 122.085 119.600 0.078 0.000 2.248 30 M HA -0.024 4.456 4.480 0.000 0.000 0.345 30 M C 0.066 176.376 176.300 0.016 0.000 1.243 30 M CA -0.002 55.284 55.300 -0.024 0.000 1.090 30 M CB 0.427 33.002 32.600 -0.040 0.000 1.683 30 M HN 0.165 nan 8.290 nan 0.000 0.450 31 D N 3.680 124.079 120.400 -0.002 0.000 2.531 31 D HA -0.068 4.572 4.640 0.000 0.000 0.239 31 D C 0.679 176.993 176.300 0.023 0.000 1.144 31 D CA 0.566 54.572 54.000 0.010 0.000 0.869 31 D CB 0.602 41.402 40.800 -0.000 0.000 1.160 31 D HN 0.723 nan 8.370 nan 0.000 0.484 32 N N 2.309 121.027 118.700 0.030 0.000 2.205 32 N HA -0.162 4.578 4.740 0.000 0.000 0.186 32 N C 1.120 176.651 175.510 0.036 0.000 1.015 32 N CA 0.925 53.998 53.050 0.039 0.000 0.862 32 N CB 0.166 38.675 38.487 0.037 0.000 0.986 32 N HN 0.452 nan 8.380 nan 0.000 0.429 33 E N -0.761 119.452 120.200 0.022 0.000 2.208 33 E HA -0.041 4.309 4.350 0.000 0.000 0.193 33 E C 1.609 178.222 176.600 0.023 0.000 0.988 33 E CA 0.801 57.210 56.400 0.016 0.000 0.828 33 E CB -0.192 29.509 29.700 0.002 0.000 0.763 33 E HN 0.407 nan 8.360 nan 0.000 0.478 34 T N 1.046 115.612 114.554 0.021 0.000 2.788 34 T HA -0.112 4.238 4.350 0.000 0.000 0.268 34 T C 1.899 176.621 174.700 0.038 0.000 1.044 34 T CA 1.047 63.159 62.100 0.020 0.000 1.139 34 T CB -0.050 68.820 68.868 0.004 0.000 0.867 34 T HN 0.169 nan 8.240 nan 0.000 0.454 35 R N 1.122 121.653 120.500 0.052 0.000 2.081 35 R HA 0.021 4.361 4.340 0.000 0.000 0.235 35 R C 2.550 178.908 176.300 0.097 0.000 1.131 35 R CA 1.134 57.282 56.100 0.080 0.000 0.960 35 R CB -0.154 30.201 30.300 0.091 0.000 0.856 35 R HN 0.338 nan 8.270 nan 0.000 0.436 36 K N 0.576 121.029 120.400 0.089 0.000 2.097 36 K HA -0.088 4.232 4.320 0.000 0.000 0.206 36 K C 2.263 178.931 176.600 0.114 0.000 1.049 36 K CA 1.722 58.071 56.287 0.103 0.000 0.933 36 K CB -0.057 32.490 32.500 0.079 0.000 0.717 36 K HN 0.217 nan 8.250 nan 0.000 0.442 37 S N 0.847 116.601 115.700 0.090 0.000 2.453 37 S HA -0.041 4.429 4.470 0.000 0.000 0.231 37 S C 1.934 176.560 174.600 0.044 0.000 1.005 37 S CA 0.595 58.853 58.200 0.096 0.000 0.949 37 S CB -0.273 62.967 63.200 0.067 0.000 0.774 37 S HN 0.153 nan 8.310 nan 0.000 0.510 38 L N 0.587 121.833 121.223 0.039 0.000 2.071 38 L HA 0.153 4.493 4.340 0.000 0.000 0.201 38 L C 2.596 179.476 176.870 0.016 0.000 1.076 38 L CA 1.023 55.860 54.840 -0.005 0.000 0.755 38 L CB -0.460 41.625 42.059 0.043 0.000 0.915 38 L HN 0.259 nan 8.230 nan 0.000 0.445 39 I N 0.133 120.789 120.570 0.142 0.000 2.163 39 I HA -0.340 3.830 4.170 0.000 0.000 0.243 39 I C 2.811 179.008 176.117 0.134 0.000 1.085 39 I CA 1.267 62.705 61.300 0.231 0.000 1.347 39 I CB -0.534 37.611 38.000 0.242 0.000 1.044 39 I HN 0.250 nan 8.210 nan 0.000 0.408 40 A N 1.114 123.976 122.820 0.070 0.000 1.917 40 A HA -0.207 4.113 4.320 0.000 0.000 0.219 40 A C 2.425 179.975 177.584 -0.056 0.000 1.182 40 A CA 2.194 54.228 52.037 -0.005 0.000 0.633 40 A CB -1.529 17.473 19.000 0.003 0.000 0.819 40 A HN 0.493 nan 8.150 nan 0.000 0.448 41 G N -1.093 107.659 108.800 -0.079 0.000 2.511 41 G HA2 -0.310 3.650 3.960 0.000 0.000 0.216 41 G HA3 -0.310 3.650 3.960 0.000 0.000 0.216 41 G C 1.443 176.294 174.900 -0.082 0.000 1.218 41 G CA 1.137 46.158 45.100 -0.131 0.000 0.788 41 G HN 0.657 nan 8.290 nan 0.000 0.560 42 H N -0.055 119.021 119.070 0.011 0.000 2.394 42 H HA -0.096 4.460 4.556 0.000 0.000 0.297 42 H C 2.737 178.072 175.328 0.012 0.000 1.113 42 H CA 1.643 57.703 56.048 0.019 0.000 1.277 42 H CB -0.217 29.571 29.762 0.044 0.000 1.370 42 H HN 0.219 nan 8.280 nan 0.000 0.506 43 M N -0.061 119.612 119.600 0.122 0.000 2.156 43 M HA -0.079 4.401 4.480 0.000 0.000 0.264 43 M C 2.217 178.523 176.300 0.009 0.000 1.067 43 M CA 1.042 56.373 55.300 0.052 0.000 1.131 43 M CB -1.138 31.465 32.600 0.005 0.000 1.368 43 M HN 0.113 nan 8.290 nan 0.000 0.416 44 T N 0.357 114.897 114.554 -0.024 0.000 2.929 44 T HA -0.102 4.248 4.350 0.000 0.000 0.271 44 T C 1.767 176.457 174.700 -0.017 0.000 1.085 44 T CA 0.940 63.013 62.100 -0.045 0.000 1.125 44 T CB 0.017 68.836 68.868 -0.082 0.000 0.874 44 T HN 0.279 nan 8.240 nan 0.000 0.494 45 E N 0.951 121.157 120.200 0.009 0.000 2.060 45 E HA 0.095 4.445 4.350 0.000 0.000 0.189 45 E C 2.290 178.906 176.600 0.027 0.000 0.974 45 E CA 0.571 56.985 56.400 0.023 0.000 0.808 45 E CB -0.251 29.482 29.700 0.055 0.000 0.768 45 E HN 0.495 nan 8.360 nan 0.000 0.453 46 I N 0.769 121.363 120.570 0.039 0.000 2.286 46 I HA -0.259 3.911 4.170 0.000 0.000 0.248 46 I C 2.510 178.640 176.117 0.021 0.000 1.115 46 I CA 1.000 62.320 61.300 0.034 0.000 1.392 46 I CB -0.300 37.726 38.000 0.044 0.000 1.065 46 I HN 0.071 nan 8.210 nan 0.000 0.418 47 M N -0.257 119.351 119.600 0.013 0.000 2.374 47 M HA -0.190 4.290 4.480 0.000 0.000 0.264 47 M C 2.147 178.449 176.300 0.003 0.000 1.067 47 M CA 1.571 56.874 55.300 0.005 0.000 1.103 47 M CB -0.212 32.384 32.600 -0.007 0.000 1.402 47 M HN 0.280 nan 8.290 nan 0.000 0.444 48 Q N -0.072 119.729 119.800 0.003 0.000 2.269 48 Q HA 0.014 4.354 4.340 0.000 0.000 0.201 48 Q C 1.833 177.836 176.000 0.006 0.000 0.946 48 Q CA 0.807 56.611 55.803 0.002 0.000 0.877 48 Q CB 0.122 28.860 28.738 -0.000 0.000 0.963 48 Q HN 0.505 nan 8.270 nan 0.000 0.472 49 L N 0.280 121.509 121.223 0.010 0.000 2.478 49 L HA -0.044 4.296 4.340 0.000 0.000 0.223 49 L C 1.459 178.336 176.870 0.011 0.000 1.140 49 L CA 0.569 55.416 54.840 0.012 0.000 0.842 49 L CB 0.211 42.279 42.059 0.016 0.000 0.953 49 L HN 0.205 nan 8.230 nan 0.000 0.452 50 L N -0.919 120.311 121.223 0.011 0.000 2.693 50 L HA 0.196 4.536 4.340 0.000 0.000 0.235 50 L C 0.037 176.912 176.870 0.008 0.000 1.127 50 L CA -0.226 54.621 54.840 0.011 0.000 0.914 50 L CB 0.056 42.123 42.059 0.014 0.000 1.193 50 L HN 0.252 nan 8.230 nan 0.000 0.502 51 N N 1.268 119.972 118.700 0.006 0.000 2.726 51 N HA -0.155 4.585 4.740 0.000 0.000 0.253 51 N C -0.801 174.711 175.510 0.002 0.000 1.059 51 N CA 0.767 53.819 53.050 0.004 0.000 0.701 51 N CB -1.547 36.943 38.487 0.004 0.000 0.899 51 N HN 0.283 nan 8.380 nan 0.000 0.548 52 L N 0.250 121.473 121.223 0.001 0.000 2.298 52 L HA 0.275 4.615 4.340 0.000 0.000 0.284 52 L C 0.699 177.566 176.870 -0.004 0.000 1.013 52 L CA -0.823 54.016 54.840 -0.001 0.000 0.824 52 L CB 1.393 43.451 42.059 -0.001 0.000 1.221 52 L HN -0.050 nan 8.230 nan 0.000 0.418 53 D N 4.002 124.400 120.400 -0.004 0.000 2.389 53 D HA -0.007 4.633 4.640 0.000 0.000 0.278 53 D C 0.994 177.289 176.300 -0.009 0.000 1.398 53 D CA 0.356 54.353 54.000 -0.006 0.000 1.090 53 D CB 0.671 41.468 40.800 -0.004 0.000 1.108 53 D HN 0.438 nan 8.370 nan 0.000 0.532 54 L N 2.457 123.673 121.223 -0.012 0.000 2.622 54 L HA -0.032 4.308 4.340 0.000 0.000 0.233 54 L C 2.192 179.054 176.870 -0.015 0.000 1.156 54 L CA 0.139 54.969 54.840 -0.017 0.000 0.866 54 L CB -0.275 41.770 42.059 -0.024 0.000 0.980 54 L HN 0.336 nan 8.230 nan 0.000 0.448 55 A N -0.341 122.473 122.820 -0.010 0.000 1.898 55 A HA -0.150 4.170 4.320 0.000 0.000 0.214 55 A C 0.928 178.508 177.584 -0.006 0.000 1.183 55 A CA 0.318 52.350 52.037 -0.008 0.000 0.622 55 A CB -0.331 18.666 19.000 -0.006 0.000 0.824 55 A HN 0.368 nan 8.150 nan 0.000 0.444 56 D N 0.975 121.371 120.400 -0.006 0.000 2.648 56 D HA -0.047 4.593 4.640 0.000 0.000 0.229 56 D C 0.991 177.288 176.300 -0.005 0.000 1.119 56 D CA 0.801 54.798 54.000 -0.005 0.000 0.850 56 D CB 0.491 41.288 40.800 -0.005 0.000 1.169 56 D HN 0.470 nan 8.370 nan 0.000 0.489 57 D N 1.630 122.028 120.400 -0.003 0.000 2.265 57 D HA -0.198 4.442 4.640 0.000 0.000 0.208 57 D C 1.286 177.585 176.300 -0.002 0.000 0.977 57 D CA 0.753 54.752 54.000 -0.001 0.000 0.871 57 D CB 0.042 40.842 40.800 -0.001 0.000 0.925 57 D HN 0.250 nan 8.370 nan 0.000 0.485 58 S N -0.096 115.602 115.700 -0.004 0.000 2.357 58 S HA 0.088 4.558 4.470 0.000 0.000 0.209 58 S C 2.106 176.702 174.600 -0.007 0.000 1.023 58 S CA -0.210 57.987 58.200 -0.005 0.000 0.933 58 S CB -0.336 62.861 63.200 -0.006 0.000 0.897 58 S HN 0.185 nan 8.310 nan 0.000 0.529 59 L N 1.633 122.851 121.223 -0.009 0.000 2.261 59 L HA -0.126 4.214 4.340 0.000 0.000 0.216 59 L C 2.586 179.445 176.870 -0.018 0.000 1.114 59 L CA 1.100 55.932 54.840 -0.013 0.000 0.777 59 L CB -0.465 41.587 42.059 -0.012 0.000 0.910 59 L HN 0.510 nan 8.230 nan 0.000 0.440 60 M N -0.420 119.171 119.600 -0.014 0.000 2.108 60 M HA -0.231 4.249 4.480 0.000 0.000 0.261 60 M C 1.870 178.157 176.300 -0.021 0.000 1.066 60 M CA 1.763 57.052 55.300 -0.018 0.000 1.107 60 M CB 0.040 32.636 32.600 -0.007 0.000 1.356 60 M HN 0.148 nan 8.290 nan 0.000 0.406 61 E N -0.735 119.464 120.200 -0.002 0.000 2.442 61 E HA -0.020 4.330 4.350 0.000 0.000 0.195 61 E C 1.788 178.391 176.600 0.005 0.000 1.030 61 E CA 0.767 57.181 56.400 0.023 0.000 0.869 61 E CB -0.248 29.477 29.700 0.041 0.000 0.857 61 E HN 0.514 nan 8.360 nan 0.000 0.505 62 T N 1.764 116.306 114.554 -0.019 0.000 2.592 62 T HA -0.178 4.172 4.350 0.000 0.000 0.267 62 T C -0.880 173.791 174.700 -0.049 0.000 1.060 62 T CA 2.021 64.102 62.100 -0.031 0.000 1.167 62 T CB -1.252 67.596 68.868 -0.033 0.000 0.863 62 T HN 0.151 nan 8.240 nan 0.000 0.431 63 P HA -0.145 nan 4.420 nan 0.000 0.217 63 P C 1.093 178.338 177.300 -0.091 0.000 1.158 63 P CA 1.506 64.537 63.100 -0.114 0.000 0.887 63 P CB -0.125 31.468 31.700 -0.178 0.000 0.792 64 H N -1.590 117.457 119.070 -0.038 0.000 2.389 64 H HA -0.008 4.548 4.556 0.000 0.000 0.299 64 H C 2.270 177.569 175.328 -0.049 0.000 1.081 64 H CA 0.859 56.886 56.048 -0.035 0.000 1.345 64 H CB 0.039 29.786 29.762 -0.025 0.000 1.393 64 H HN 0.003 nan 8.280 nan 0.000 0.520 65 R N 0.306 120.845 120.500 0.065 0.000 2.062 65 R HA -0.106 4.234 4.340 0.000 0.000 0.231 65 R C 2.343 178.603 176.300 -0.067 0.000 1.136 65 R CA 1.505 57.602 56.100 -0.004 0.000 0.948 65 R CB -0.276 30.012 30.300 -0.020 0.000 0.845 65 R HN 0.306 nan 8.270 nan 0.000 0.430 66 I N 0.849 121.345 120.570 -0.124 0.000 2.208 66 I HA -0.316 3.854 4.170 0.000 0.000 0.245 66 I C 2.686 178.596 176.117 -0.345 0.000 1.097 66 I CA 1.339 62.467 61.300 -0.287 0.000 1.363 66 I CB -0.562 37.239 38.000 -0.332 0.000 1.051 66 I HN 0.234 nan 8.210 nan 0.000 0.413 67 A N 0.942 123.664 122.820 -0.164 0.000 1.859 67 A HA -0.296 4.024 4.320 0.000 0.000 0.217 67 A C 2.441 180.040 177.584 0.025 0.000 1.198 67 A CA 2.158 54.174 52.037 -0.036 0.000 0.629 67 A CB -0.665 18.372 19.000 0.061 0.000 0.830 67 A HN 0.321 nan 8.150 nan 0.000 0.446 68 K N -0.658 119.753 120.400 0.018 0.000 2.097 68 K HA -0.139 4.181 4.320 0.000 0.000 0.206 68 K C 2.100 178.709 176.600 0.015 0.000 1.049 68 K CA 1.744 58.045 56.287 0.023 0.000 0.933 68 K CB -0.340 32.162 32.500 0.004 0.000 0.717 68 K HN 0.583 nan 8.250 nan 0.000 0.442 69 M N -0.036 119.545 119.600 -0.031 0.000 2.086 69 M HA -0.223 4.257 4.480 0.000 0.000 0.261 69 M C 1.723 178.044 176.300 0.035 0.000 1.067 69 M CA 1.596 56.871 55.300 -0.042 0.000 1.116 69 M CB -0.228 32.316 32.600 -0.094 0.000 1.348 69 M HN 0.065 nan 8.290 nan 0.000 0.407 70 Y N 0.188 120.475 120.300 -0.022 0.000 2.070 70 Y HA -0.199 4.351 4.550 -0.000 0.000 0.279 70 Y C 2.633 178.643 175.900 0.185 0.000 1.134 70 Y CA 1.452 59.608 58.100 0.093 0.000 1.113 70 Y CB -1.498 37.145 38.460 0.305 0.000 0.981 70 Y HN 0.053 nan 8.280 nan 0.000 0.487 71 V N 0.334 120.449 119.914 0.335 0.000 2.261 71 V HA -0.252 3.868 4.120 0.000 0.000 0.246 71 V C 1.786 177.958 176.094 0.130 0.000 1.047 71 V CA 2.335 64.766 62.300 0.218 0.000 1.015 71 V CB -0.468 31.455 31.823 0.166 0.000 0.642 71 V HN 0.340 nan 8.190 nan 0.000 0.446 72 D N -1.447 119.002 120.400 0.081 0.000 2.346 72 D HA 0.042 4.682 4.640 0.000 0.000 0.206 72 D C 1.612 177.915 176.300 0.005 0.000 1.001 72 D CA 0.441 54.464 54.000 0.038 0.000 0.871 72 D CB 0.580 41.394 40.800 0.023 0.000 0.943 72 D HN 0.640 nan 8.370 nan 0.000 0.518 73 E N 0.558 120.745 120.200 -0.021 0.000 3.076 73 E HA 0.140 4.490 4.350 0.000 0.000 0.279 73 E C 2.167 178.678 176.600 -0.149 0.000 0.945 73 E CA -0.352 56.003 56.400 -0.076 0.000 1.046 73 E CB -0.168 29.480 29.700 -0.086 0.000 2.828 73 E HN -0.001 nan 8.360 nan 0.000 0.582 74 I N -0.456 119.948 120.570 -0.277 0.000 2.462 74 I HA -0.222 3.948 4.170 0.000 0.000 0.259 74 I C 1.019 176.830 176.117 -0.511 0.000 1.156 74 I CA 1.661 62.680 61.300 -0.468 0.000 1.417 74 I CB -0.269 37.302 38.000 -0.714 0.000 1.088 74 I HN 0.031 nan 8.210 nan 0.000 0.442 75 F N 1.301 121.186 119.950 -0.109 0.000 2.706 75 F HA 0.225 4.753 4.527 0.000 0.000 0.313 75 F C 2.406 178.121 175.800 -0.141 0.000 1.096 75 F CA -0.045 57.863 58.000 -0.155 0.000 1.219 75 F CB -0.562 38.339 39.000 -0.165 0.000 1.051 75 F HN 0.117 nan 8.300 nan 0.000 0.568 76 S N -0.395 115.314 115.700 0.016 0.000 2.512 76 S HA -0.164 4.306 4.470 0.000 0.000 0.253 76 S C 2.058 176.605 174.600 -0.088 0.000 0.984 76 S CA 1.252 59.444 58.200 -0.013 0.000 0.962 76 S CB -0.934 62.253 63.200 -0.023 0.000 0.747 76 S HN 0.390 nan 8.310 nan 0.000 0.525 77 G N 0.457 109.125 108.800 -0.220 0.000 3.042 77 G HA2 0.334 4.294 3.960 0.000 0.000 0.212 77 G HA3 0.334 4.294 3.960 0.000 0.000 0.212 77 G C 0.957 175.528 174.900 -0.549 0.000 1.166 77 G CA -0.186 44.543 45.100 -0.618 0.000 0.767 77 G HN 0.560 nan 8.290 nan 0.000 0.546 78 L N 0.190 121.285 121.223 -0.213 0.000 2.591 78 L HA 0.221 4.561 4.340 0.000 0.000 0.228 78 L C 0.128 176.977 176.870 -0.036 0.000 1.133 78 L CA 0.072 54.844 54.840 -0.112 0.000 0.880 78 L CB 0.292 42.317 42.059 -0.056 0.000 1.033 78 L HN 0.031 nan 8.230 nan 0.000 0.450 79 D N -1.225 119.155 120.400 -0.033 0.000 2.471 79 D HA 0.083 4.723 4.640 0.000 0.000 0.245 79 D C 0.334 176.690 176.300 0.094 0.000 1.116 79 D CA -0.623 53.411 54.000 0.057 0.000 0.853 79 D CB 1.032 41.869 40.800 0.062 0.000 1.123 79 D HN -0.043 nan 8.370 nan 0.000 0.540 80 Y N 2.076 122.454 120.300 0.130 0.000 2.716 80 Y HA 0.011 4.561 4.550 -0.000 0.000 0.302 80 Y C 2.196 178.136 175.900 0.066 0.000 1.160 80 Y CA 0.785 58.958 58.100 0.122 0.000 1.362 80 Y CB -0.032 38.380 38.460 -0.080 0.000 0.988 80 Y HN 0.583 nan 8.280 nan 0.000 0.546 81 A N -0.414 122.499 122.820 0.155 0.000 2.209 81 A HA -0.083 4.237 4.320 0.000 0.000 0.212 81 A C 1.793 179.435 177.584 0.097 0.000 1.158 81 A CA 1.039 53.137 52.037 0.102 0.000 0.742 81 A CB -0.227 18.818 19.000 0.075 0.000 0.790 81 A HN 0.376 nan 8.150 nan 0.000 0.472 82 N N -1.455 117.326 118.700 0.133 0.000 2.322 82 N HA 0.089 4.829 4.740 0.000 0.000 0.181 82 N C -0.102 175.446 175.510 0.064 0.000 1.088 82 N CA -0.230 52.895 53.050 0.124 0.000 0.885 82 N CB -0.026 38.562 38.487 0.169 0.000 1.013 82 N HN 0.437 nan 8.380 nan 0.000 0.472 83 F N 5.112 124.896 119.950 -0.277 0.000 2.579 83 F HA -0.037 4.490 4.527 -0.000 0.000 0.397 83 F C -1.348 174.240 175.800 -0.354 0.000 1.027 83 F CA -1.262 56.314 58.000 -0.707 0.000 1.217 83 F CB 0.233 38.883 39.000 -0.582 0.000 0.986 83 F HN 0.058 nan 8.300 nan 0.000 0.551 84 P HA -0.061 nan 4.420 nan 0.000 0.270 84 P C -1.386 175.825 177.300 -0.150 0.000 1.221 84 P CA -0.085 62.822 63.100 -0.322 0.000 0.788 84 P CB 0.454 31.903 31.700 -0.418 0.000 0.904 85 K N 1.972 122.326 120.400 -0.077 0.000 2.316 85 K HA 0.373 4.693 4.320 0.000 0.000 0.289 85 K C 0.212 176.795 176.600 -0.029 0.000 1.070 85 K CA -0.347 55.930 56.287 -0.017 0.000 0.928 85 K CB 0.205 32.698 32.500 -0.012 0.000 1.039 85 K HN 0.402 nan 8.250 nan 0.000 0.480 86 I N 2.328 122.904 120.570 0.009 0.000 2.396 86 I HA 0.131 4.301 4.170 0.000 0.000 0.292 86 I C 0.519 176.642 176.117 0.009 0.000 0.999 86 I CA -0.315 60.986 61.300 0.002 0.000 1.310 86 I CB 1.627 39.653 38.000 0.043 0.000 1.404 86 I HN 0.605 nan 8.210 nan 0.000 0.496 87 T N 6.381 120.936 114.554 0.001 0.000 2.921 87 T HA 0.711 5.061 4.350 0.000 0.000 0.297 87 T C -0.964 173.742 174.700 0.010 0.000 1.013 87 T CA -0.667 61.438 62.100 0.007 0.000 0.990 87 T CB 0.937 69.808 68.868 0.005 0.000 1.023 87 T HN 0.418 nan 8.240 nan 0.000 0.447 88 L N 3.591 124.824 121.223 0.016 0.000 2.309 88 L HA 0.764 5.104 4.340 0.000 0.000 0.261 88 L C -0.659 176.229 176.870 0.030 0.000 1.021 88 L CA -1.475 53.379 54.840 0.024 0.000 0.823 88 L CB 2.205 44.278 42.059 0.023 0.000 1.366 88 L HN 0.604 nan 8.230 nan 0.000 0.423 89 I N 0.085 120.679 120.570 0.040 0.000 2.647 89 I HA 0.255 4.425 4.170 0.000 0.000 0.295 89 I C -0.098 176.045 176.117 0.044 0.000 1.078 89 I CA -0.600 60.722 61.300 0.038 0.000 1.048 89 I CB 2.571 40.593 38.000 0.038 0.000 1.239 89 I HN 0.656 nan 8.210 nan 0.000 0.421 90 E N 3.468 123.689 120.200 0.035 0.000 2.452 90 E HA -0.111 4.239 4.350 0.000 0.000 0.261 90 E C -0.136 176.487 176.600 0.040 0.000 0.987 90 E CA 0.052 56.473 56.400 0.035 0.000 0.926 90 E CB 0.493 30.209 29.700 0.027 0.000 0.934 90 E HN 0.371 nan 8.360 nan 0.000 0.452 91 N N 3.729 122.455 118.700 0.044 0.000 3.124 91 N HA 0.019 4.759 4.740 0.000 0.000 0.284 91 N C -0.119 175.409 175.510 0.030 0.000 1.209 91 N CA 0.163 53.239 53.050 0.044 0.000 1.149 91 N CB 0.242 38.761 38.487 0.054 0.000 1.434 91 N HN 0.364 nan 8.380 nan 0.000 0.529 92 K N 0.899 121.314 120.400 0.026 0.000 2.305 92 K HA 0.049 4.369 4.320 0.000 0.000 0.199 92 K C 1.016 177.626 176.600 0.016 0.000 1.047 92 K CA 0.832 57.131 56.287 0.019 0.000 0.976 92 K CB 0.195 32.706 32.500 0.017 0.000 0.765 92 K HN 0.354 nan 8.250 nan 0.000 0.474 93 M N 0.764 120.375 119.600 0.018 0.000 2.630 93 M HA 0.008 4.488 4.480 0.000 0.000 0.254 93 M C -0.131 176.175 176.300 0.010 0.000 1.092 93 M CA 0.825 56.133 55.300 0.014 0.000 1.087 93 M CB -0.191 32.417 32.600 0.014 0.000 1.453 93 M HN -0.138 nan 8.290 nan 0.000 0.509 94 K N -0.561 119.847 120.400 0.013 0.000 3.071 94 K HA -0.112 4.208 4.320 0.000 0.000 0.265 94 K C -0.959 175.643 176.600 0.002 0.000 1.060 94 K CA 0.207 56.500 56.287 0.009 0.000 0.767 94 K CB -2.489 30.014 32.500 0.006 0.000 1.241 94 K HN 0.196 nan 8.250 nan 0.000 0.486 95 V N 2.273 122.187 119.914 0.001 0.000 2.416 95 V HA -0.068 4.052 4.120 0.000 0.000 0.260 95 V C 1.268 177.347 176.094 -0.026 0.000 1.018 95 V CA 0.913 63.204 62.300 -0.015 0.000 1.120 95 V CB 0.038 31.847 31.823 -0.024 0.000 1.081 95 V HN 0.388 nan 8.190 nan 0.000 0.474 96 D N 2.568 122.953 120.400 -0.025 0.000 2.395 96 D HA 0.097 4.737 4.640 0.000 0.000 0.226 96 D C 0.310 176.584 176.300 -0.043 0.000 1.146 96 D CA -0.185 53.797 54.000 -0.030 0.000 0.830 96 D CB 0.624 41.411 40.800 -0.021 0.000 0.958 96 D HN 0.455 nan 8.370 nan 0.000 0.501 97 E N 0.853 121.023 120.200 -0.049 0.000 2.277 97 E HA 0.285 4.635 4.350 0.000 0.000 0.266 97 E C 0.315 176.875 176.600 -0.065 0.000 0.901 97 E CA -0.881 55.492 56.400 -0.046 0.000 0.782 97 E CB 2.341 32.026 29.700 -0.025 0.000 1.228 97 E HN 0.261 nan 8.360 nan 0.000 0.424 98 M N -0.048 119.537 119.600 -0.025 0.000 2.238 98 M HA 0.240 4.720 4.480 0.000 0.000 0.350 98 M C -0.495 175.796 176.300 -0.015 0.000 1.321 98 M CA -0.232 55.076 55.300 0.013 0.000 1.097 98 M CB 0.092 32.820 32.600 0.212 0.000 1.713 98 M HN -0.077 nan 8.290 nan 0.000 0.455 99 V N 4.465 124.296 119.914 -0.137 0.000 2.370 99 V HA 0.364 4.484 4.120 0.000 0.000 0.279 99 V C 0.133 176.257 176.094 0.049 0.000 1.029 99 V CA -0.332 61.913 62.300 -0.093 0.000 0.870 99 V CB 1.366 33.052 31.823 -0.227 0.000 0.984 99 V HN 1.031 nan 8.190 nan 0.000 0.451 100 T N 4.452 119.060 114.554 0.089 0.000 2.859 100 T HA 0.643 4.993 4.350 0.000 0.000 0.281 100 T C -0.434 174.328 174.700 0.104 0.000 1.005 100 T CA -0.511 61.662 62.100 0.123 0.000 1.025 100 T CB 1.925 70.855 68.868 0.103 0.000 0.977 100 T HN 0.303 nan 8.240 nan 0.000 0.458 101 V N 4.171 124.152 119.914 0.113 0.000 2.409 101 V HA 0.451 4.571 4.120 0.000 0.000 0.290 101 V C 0.141 176.278 176.094 0.072 0.000 1.017 101 V CA -0.994 61.358 62.300 0.087 0.000 0.841 101 V CB 1.081 32.961 31.823 0.096 0.000 1.003 101 V HN 0.841 nan 8.190 nan 0.000 0.426 102 R N 2.590 123.123 120.500 0.055 0.000 2.668 102 R HA 0.574 4.914 4.340 0.000 0.000 0.279 102 R C -0.739 175.583 176.300 0.037 0.000 0.976 102 R CA -0.619 55.510 56.100 0.048 0.000 0.978 102 R CB 1.097 31.438 30.300 0.068 0.000 1.133 102 R HN 0.634 nan 8.270 nan 0.000 0.484 103 D N 1.348 121.764 120.400 0.026 0.000 2.746 103 D HA -0.153 4.487 4.640 0.000 0.000 0.241 103 D C -0.497 175.809 176.300 0.010 0.000 1.140 103 D CA 0.862 54.867 54.000 0.010 0.000 0.707 103 D CB -0.801 40.002 40.800 0.005 0.000 1.034 103 D HN 0.520 nan 8.370 nan 0.000 0.423 104 I N 1.141 121.722 120.570 0.018 0.000 2.379 104 I HA -0.008 4.162 4.170 0.000 0.000 0.290 104 I C 1.224 177.347 176.117 0.009 0.000 1.063 104 I CA 0.003 61.313 61.300 0.018 0.000 1.351 104 I CB 0.881 38.899 38.000 0.031 0.000 1.410 104 I HN -0.160 nan 8.210 nan 0.000 0.505 105 T N 8.090 122.644 114.554 0.001 0.000 2.792 105 T HA 0.109 4.459 4.350 0.000 0.000 0.286 105 T C -0.203 174.495 174.700 -0.003 0.000 0.970 105 T CA 0.300 62.396 62.100 -0.006 0.000 1.187 105 T CB -0.059 68.803 68.868 -0.011 0.000 0.915 105 T HN 0.326 nan 8.240 nan 0.000 0.529 106 L N 5.422 126.642 121.223 -0.005 0.000 2.343 106 L HA 0.541 4.881 4.340 0.000 0.000 0.278 106 L C 0.054 176.914 176.870 -0.016 0.000 0.996 106 L CA -0.552 54.286 54.840 -0.003 0.000 0.831 106 L CB 1.299 43.363 42.059 0.008 0.000 1.232 106 L HN 0.678 nan 8.230 nan 0.000 0.413 107 T N 0.808 115.347 114.554 -0.025 0.000 2.779 107 T HA 0.707 5.057 4.350 0.000 0.000 0.280 107 T C -0.333 174.340 174.700 -0.046 0.000 0.987 107 T CA -0.570 61.506 62.100 -0.039 0.000 0.966 107 T CB 1.816 70.653 68.868 -0.052 0.000 0.933 107 T HN 0.520 nan 8.240 nan 0.000 0.442 108 S N 1.142 116.814 115.700 -0.047 0.000 2.776 108 S HA 0.802 5.272 4.470 0.000 0.000 0.292 108 S C -1.333 173.247 174.600 -0.033 0.000 1.187 108 S CA -0.698 57.478 58.200 -0.039 0.000 0.834 108 S CB 1.733 64.924 63.200 -0.014 0.000 1.199 108 S HN 0.903 nan 8.310 nan 0.000 0.514 109 T N 1.702 116.258 114.554 0.003 0.000 2.881 109 T HA 0.392 4.742 4.350 0.000 0.000 0.291 109 T C -0.052 174.724 174.700 0.127 0.000 0.990 109 T CA -0.543 61.582 62.100 0.042 0.000 0.976 109 T CB 0.091 68.956 68.868 -0.005 0.000 0.970 109 T HN 0.958 nan 8.240 nan 0.000 0.438 110 C N 2.967 122.391 119.300 0.207 0.000 2.653 110 C HA 0.286 4.746 4.460 0.000 0.000 0.421 110 C C 1.823 177.021 174.990 0.346 0.000 1.334 110 C CA -0.453 58.757 59.018 0.320 0.000 1.885 110 C CB -0.510 27.482 27.740 0.420 0.000 2.645 110 C HN 1.077 nan 8.230 nan 0.000 0.601 111 E N 0.854 121.233 120.200 0.298 0.000 2.482 111 E HA -0.139 4.211 4.350 0.000 0.000 0.196 111 E C 0.763 177.418 176.600 0.091 0.000 1.047 111 E CA 0.996 57.512 56.400 0.194 0.000 0.869 111 E CB -0.296 29.399 29.700 -0.008 0.000 0.836 111 E HN 0.958 nan 8.360 nan 0.000 0.520 112 H N -0.430 118.721 119.070 0.135 0.000 2.497 112 H HA 0.163 4.720 4.556 -0.000 0.000 0.282 112 H C 1.111 176.283 175.328 -0.260 0.000 1.003 112 H CA 1.285 57.293 56.048 -0.066 0.000 1.307 112 H CB 0.306 30.023 29.762 -0.075 0.000 1.437 112 H HN 0.293 nan 8.280 nan 0.000 0.544 113 H N -2.202 117.044 119.070 0.295 0.000 3.622 113 H HA 0.104 4.660 4.556 -0.000 0.000 0.259 113 H C -0.156 175.382 175.328 0.349 0.000 1.145 113 H CA 0.156 56.336 56.048 0.221 0.000 1.178 113 H CB 0.992 30.872 29.762 0.198 0.000 1.542 113 H HN 0.105 nan 8.280 nan 0.000 0.586 114 F N 0.782 120.866 119.950 0.224 0.000 2.999 114 F HA -0.200 4.327 4.527 0.000 0.000 0.291 114 F C -0.203 175.721 175.800 0.207 0.000 0.824 114 F CA -0.060 58.063 58.000 0.204 0.000 1.255 114 F CB -2.035 37.071 39.000 0.178 0.000 1.333 114 F HN -0.179 nan 8.300 nan 0.000 0.502 115 V N -0.335 119.792 119.914 0.356 0.000 2.850 115 V HA 0.454 4.574 4.120 0.000 0.000 0.315 115 V C 0.943 177.138 176.094 0.168 0.000 1.064 115 V CA -0.792 61.651 62.300 0.238 0.000 0.979 115 V CB 2.012 33.971 31.823 0.227 0.000 1.039 115 V HN 0.183 nan 8.190 nan 0.000 0.452 116 T N 4.511 119.133 114.554 0.114 0.000 2.923 116 T HA 0.193 4.543 4.350 0.000 0.000 0.304 116 T C -0.188 174.584 174.700 0.120 0.000 1.044 116 T CA 0.873 63.017 62.100 0.074 0.000 1.141 116 T CB -0.268 68.587 68.868 -0.021 0.000 1.023 116 T HN 0.368 nan 8.240 nan 0.000 0.533 117 I N 2.846 123.430 120.570 0.024 0.000 2.439 117 I HA 0.282 4.452 4.170 0.000 0.000 0.285 117 I C -0.595 175.503 176.117 -0.032 0.000 1.021 117 I CA -0.799 60.449 61.300 -0.087 0.000 1.091 117 I CB 1.920 39.801 38.000 -0.199 0.000 1.242 117 I HN 0.542 nan 8.210 nan 0.000 0.439 118 D N 5.321 125.729 120.400 0.013 0.000 2.425 118 D HA 0.684 5.324 4.640 0.000 0.000 0.240 118 D C -0.294 176.001 176.300 -0.009 0.000 1.080 118 D CA -0.110 53.909 54.000 0.031 0.000 0.836 118 D CB 1.592 42.469 40.800 0.129 0.000 1.125 118 D HN 0.671 nan 8.370 nan 0.000 0.525 119 G N 1.969 110.758 108.800 -0.019 0.000 2.766 119 G HA2 0.628 4.588 3.960 0.000 0.000 0.288 119 G HA3 0.628 4.588 3.960 0.000 0.000 0.288 119 G C -1.281 173.611 174.900 -0.013 0.000 1.408 119 G CA -0.800 44.289 45.100 -0.019 0.000 0.852 119 G HN 0.307 nan 8.290 nan 0.000 0.487 120 K N -0.806 119.588 120.400 -0.011 0.000 2.422 120 K HA 0.790 5.110 4.320 0.000 0.000 0.251 120 K C -0.645 175.959 176.600 0.006 0.000 0.933 120 K CA -0.284 55.998 56.287 -0.009 0.000 0.798 120 K CB 2.151 34.636 32.500 -0.025 0.000 1.238 120 K HN 0.854 nan 8.250 nan 0.000 0.428 121 A N 1.523 124.353 122.820 0.017 0.000 2.365 121 A HA 0.740 5.060 4.320 0.000 0.000 0.318 121 A C -0.969 176.641 177.584 0.043 0.000 1.091 121 A CA -0.577 51.480 52.037 0.034 0.000 0.763 121 A CB 1.308 20.335 19.000 0.045 0.000 1.248 121 A HN 0.542 nan 8.150 nan 0.000 0.442 122 T N 1.587 116.177 114.554 0.060 0.000 2.792 122 T HA 0.576 4.926 4.350 0.000 0.000 0.280 122 T C -0.675 174.115 174.700 0.150 0.000 0.990 122 T CA -0.260 61.884 62.100 0.074 0.000 0.960 122 T CB 1.139 70.009 68.868 0.003 0.000 0.939 122 T HN 0.515 nan 8.240 nan 0.000 0.439 123 V N 2.220 122.222 119.914 0.147 0.000 2.604 123 V HA 0.937 5.057 4.120 0.000 0.000 0.305 123 V C -0.263 175.949 176.094 0.198 0.000 1.043 123 V CA -0.832 61.559 62.300 0.153 0.000 0.888 123 V CB 1.718 33.607 31.823 0.110 0.000 0.995 123 V HN 1.087 nan 8.190 nan 0.000 0.429 124 A N 4.004 126.909 122.820 0.142 0.000 2.515 124 A HA 1.012 5.332 4.320 0.000 0.000 0.298 124 A C -1.545 176.168 177.584 0.215 0.000 1.059 124 A CA -0.587 51.558 52.037 0.180 0.000 0.698 124 A CB 2.039 21.177 19.000 0.229 0.000 1.289 124 A HN 1.573 nan 8.150 nan 0.000 0.404 125 Y N -0.958 119.476 120.300 0.222 0.000 2.592 125 Y HA 0.737 5.287 4.550 -0.000 0.000 0.334 125 Y C -1.567 174.500 175.900 0.279 0.000 1.136 125 Y CA -1.504 56.776 58.100 0.299 0.000 1.042 125 Y CB 0.938 39.493 38.460 0.157 0.000 1.325 125 Y HN 0.500 nan 8.280 nan 0.000 0.457 126 I N 4.004 124.698 120.570 0.205 0.000 2.307 126 I HA 0.353 4.523 4.170 0.000 0.000 0.287 126 I C -2.434 173.719 176.117 0.060 0.000 1.054 126 I CA -2.015 59.270 61.300 -0.025 0.000 1.218 126 I CB 0.988 38.963 38.000 -0.042 0.000 1.398 126 I HN 0.378 nan 8.210 nan 0.000 0.475 127 P HA -0.088 nan 4.420 nan 0.000 0.263 127 P C 0.127 177.509 177.300 0.136 0.000 1.162 127 P CA 0.508 63.717 63.100 0.182 0.000 0.758 127 P CB 1.049 32.774 31.700 0.042 0.000 0.773 128 K N 2.336 122.832 120.400 0.160 0.000 2.386 128 K HA 0.072 4.392 4.320 0.000 0.000 0.237 128 K C 0.420 177.063 176.600 0.072 0.000 1.122 128 K CA 0.264 56.606 56.287 0.092 0.000 0.838 128 K CB 0.321 32.871 32.500 0.084 0.000 1.364 128 K HN 0.267 nan 8.250 nan 0.000 0.440 129 D N 0.503 120.947 120.400 0.073 0.000 2.469 129 D HA 0.113 4.753 4.640 0.000 0.000 0.213 129 D C -0.623 175.714 176.300 0.062 0.000 1.135 129 D CA 0.178 54.211 54.000 0.055 0.000 0.834 129 D CB 1.323 42.148 40.800 0.041 0.000 1.009 129 D HN 0.207 nan 8.370 nan 0.000 0.507 130 S N -0.852 114.901 115.700 0.088 0.000 2.550 130 S HA 0.550 5.020 4.470 0.000 0.000 0.270 130 S C -0.865 173.824 174.600 0.149 0.000 1.145 130 S CA -0.804 57.449 58.200 0.089 0.000 0.852 130 S CB 2.465 65.701 63.200 0.060 0.000 1.119 130 S HN -0.184 nan 8.310 nan 0.000 0.465 131 V N 2.601 122.599 119.914 0.139 0.000 2.326 131 V HA 0.402 4.522 4.120 0.000 0.000 0.281 131 V C -0.015 176.164 176.094 0.140 0.000 1.015 131 V CA -0.669 61.759 62.300 0.213 0.000 0.823 131 V CB 0.883 32.802 31.823 0.160 0.000 1.009 131 V HN 0.869 nan 8.190 nan 0.000 0.436 132 I N 3.416 124.041 120.570 0.091 0.000 2.754 132 I HA 0.176 4.346 4.170 0.000 0.000 0.285 132 I C 1.418 177.568 176.117 0.054 0.000 1.166 132 I CA 0.410 61.712 61.300 0.003 0.000 1.417 132 I CB 0.721 38.642 38.000 -0.130 0.000 1.382 132 I HN 0.725 nan 8.210 nan 0.000 0.588 133 G N 5.188 114.005 108.800 0.028 0.000 2.380 133 G HA2 0.189 4.149 3.960 0.000 0.000 0.242 133 G HA3 0.189 4.149 3.960 0.000 0.000 0.242 133 G C 0.922 175.843 174.900 0.035 0.000 1.298 133 G CA -0.480 44.640 45.100 0.033 0.000 0.878 133 G HN 0.706 nan 8.290 nan 0.000 0.542 134 L N 2.048 123.301 121.223 0.050 0.000 2.081 134 L HA -0.205 4.135 4.340 0.000 0.000 0.212 134 L C 3.135 180.023 176.870 0.029 0.000 1.080 134 L CA 1.873 56.745 54.840 0.053 0.000 0.754 134 L CB -0.333 41.759 42.059 0.055 0.000 0.893 134 L HN 0.710 nan 8.230 nan 0.000 0.433 135 S N -1.060 114.647 115.700 0.012 0.000 2.423 135 S HA -0.105 4.365 4.470 0.000 0.000 0.231 135 S C 1.866 176.454 174.600 -0.021 0.000 1.014 135 S CA 0.395 58.594 58.200 -0.002 0.000 0.965 135 S CB -0.196 62.999 63.200 -0.008 0.000 0.785 135 S HN 0.297 nan 8.310 nan 0.000 0.495 136 K N 1.960 122.343 120.400 -0.029 0.000 2.044 136 K HA -0.002 4.318 4.320 0.000 0.000 0.210 136 K C 2.050 178.613 176.600 -0.061 0.000 1.049 136 K CA 1.343 57.592 56.287 -0.063 0.000 0.927 136 K CB -0.904 31.560 32.500 -0.060 0.000 0.713 136 K HN 0.488 nan 8.250 nan 0.000 0.443 137 I N 1.755 122.309 120.570 -0.026 0.000 2.208 137 I HA -0.314 3.856 4.170 0.000 0.000 0.245 137 I C 2.083 178.203 176.117 0.004 0.000 1.097 137 I CA 1.176 62.473 61.300 -0.005 0.000 1.363 137 I CB -0.504 37.515 38.000 0.032 0.000 1.051 137 I HN 0.246 nan 8.210 nan 0.000 0.413 138 N N 1.134 119.834 118.700 0.000 0.000 2.120 138 N HA -0.154 4.586 4.740 0.000 0.000 0.188 138 N C 1.937 177.436 175.510 -0.017 0.000 1.024 138 N CA 1.258 54.308 53.050 0.000 0.000 0.852 138 N CB -0.147 38.339 38.487 -0.001 0.000 1.003 138 N HN 0.483 nan 8.380 nan 0.000 0.424 139 R N 0.652 121.121 120.500 -0.052 0.000 2.115 139 R HA 0.090 4.430 4.340 0.000 0.000 0.226 139 R C 2.265 178.495 176.300 -0.117 0.000 1.100 139 R CA 0.586 56.634 56.100 -0.087 0.000 0.980 139 R CB -0.287 29.937 30.300 -0.127 0.000 0.875 139 R HN 0.238 nan 8.270 nan 0.000 0.445 140 I N 0.831 121.323 120.570 -0.131 0.000 2.226 140 I HA -0.235 3.935 4.170 0.000 0.000 0.245 140 I C 2.215 178.400 176.117 0.113 0.000 1.100 140 I CA 1.165 62.395 61.300 -0.118 0.000 1.374 140 I CB -0.203 37.774 38.000 -0.038 0.000 1.057 140 I HN -0.064 nan 8.210 nan 0.000 0.413 141 V N 0.039 120.020 119.914 0.112 0.000 2.515 141 V HA -0.235 3.885 4.120 0.000 0.000 0.250 141 V C 2.337 178.498 176.094 0.110 0.000 1.058 141 V CA 1.473 63.863 62.300 0.150 0.000 1.064 141 V CB -0.617 31.261 31.823 0.091 0.000 0.675 141 V HN 0.450 nan 8.190 nan 0.000 0.461 142 Q N -1.321 118.509 119.800 0.050 0.000 2.331 142 Q HA -0.012 4.328 4.340 0.000 0.000 0.203 142 Q C 1.929 177.922 176.000 -0.011 0.000 0.944 142 Q CA 0.893 56.704 55.803 0.013 0.000 0.892 142 Q CB -0.179 28.553 28.738 -0.010 0.000 0.983 142 Q HN 0.675 nan 8.270 nan 0.000 0.482 143 F N 0.649 120.490 119.950 -0.182 0.000 2.014 143 F HA -0.224 4.303 4.527 0.000 0.000 0.295 143 F C 1.638 177.293 175.800 -0.241 0.000 1.145 143 F CA 1.453 59.260 58.000 -0.322 0.000 1.178 143 F CB -0.656 37.963 39.000 -0.636 0.000 0.972 143 F HN -0.050 nan 8.300 nan 0.000 0.476 144 F N 0.850 120.697 119.950 -0.173 0.000 2.408 144 F HA -0.056 4.471 4.527 0.000 0.000 0.300 144 F C 2.470 178.170 175.800 -0.166 0.000 1.090 144 F CA 0.867 58.730 58.000 -0.228 0.000 1.427 144 F CB -1.564 37.465 39.000 0.049 0.000 1.070 144 F HN 0.145 nan 8.300 nan 0.000 0.549 145 A N -0.694 122.150 122.820 0.041 0.000 1.930 145 A HA -0.111 4.209 4.320 0.000 0.000 0.217 145 A C 1.487 179.044 177.584 -0.045 0.000 1.175 145 A CA 0.727 52.773 52.037 0.014 0.000 0.627 145 A CB -0.448 18.560 19.000 0.012 0.000 0.815 145 A HN 0.232 nan 8.150 nan 0.000 0.443 146 Q N 1.020 120.749 119.800 -0.117 0.000 2.837 146 Q HA 0.330 4.670 4.340 0.000 0.000 0.235 146 Q C -0.763 175.198 176.000 -0.066 0.000 1.348 146 Q CA 0.414 56.145 55.803 -0.119 0.000 0.990 146 Q CB -0.108 28.537 28.738 -0.154 0.000 1.570 146 Q HN 0.519 nan 8.270 nan 0.000 0.575 147 R N 0.878 121.402 120.500 0.040 0.000 2.690 147 R HA 0.355 4.695 4.340 0.000 0.000 0.269 147 R C -2.964 173.404 176.300 0.114 0.000 1.037 147 R CA -2.031 54.129 56.100 0.100 0.000 0.877 147 R CB 1.475 31.761 30.300 -0.024 0.000 1.255 147 R HN 0.075 nan 8.270 nan 0.000 0.467 148 P HA 0.058 nan 4.420 nan 0.000 0.269 148 P C -0.786 176.519 177.300 0.009 0.000 1.252 148 P CA 0.124 63.179 63.100 -0.076 0.000 0.780 148 P CB 0.722 32.234 31.700 -0.313 0.000 0.829 149 Q N 1.569 121.414 119.800 0.075 0.000 2.385 149 Q HA 0.645 4.985 4.340 0.000 0.000 0.262 149 Q C -0.780 175.319 176.000 0.165 0.000 1.050 149 Q CA -0.908 54.952 55.803 0.096 0.000 0.903 149 Q CB 2.105 30.896 28.738 0.087 0.000 1.325 149 Q HN 0.073 nan 8.270 nan 0.000 0.485 150 V N 1.412 121.420 119.914 0.156 0.000 2.524 150 V HA 0.106 4.226 4.120 0.000 0.000 0.297 150 V C 1.016 177.200 176.094 0.150 0.000 1.035 150 V CA -0.415 62.003 62.300 0.196 0.000 0.867 150 V CB 1.635 33.562 31.823 0.174 0.000 1.004 150 V HN 0.774 nan 8.190 nan 0.000 0.426 151 Q N 2.413 122.326 119.800 0.189 0.000 2.133 151 Q HA -0.275 4.065 4.340 0.000 0.000 0.208 151 Q C 1.561 177.615 176.000 0.089 0.000 0.991 151 Q CA 2.643 58.538 55.803 0.153 0.000 0.867 151 Q CB 0.283 29.154 28.738 0.221 0.000 0.911 151 Q HN 0.885 nan 8.270 nan 0.000 0.417 152 E N -0.254 119.989 120.200 0.071 0.000 2.160 152 E HA -0.196 4.154 4.350 0.000 0.000 0.195 152 E C 1.842 178.460 176.600 0.030 0.000 0.991 152 E CA 1.269 57.694 56.400 0.042 0.000 0.810 152 E CB -0.106 29.613 29.700 0.032 0.000 0.742 152 E HN 0.256 nan 8.360 nan 0.000 0.466 153 R N -0.018 120.504 120.500 0.036 0.000 2.080 153 R HA -0.017 4.323 4.340 0.000 0.000 0.222 153 R C 2.159 178.453 176.300 -0.009 0.000 1.107 153 R CA 0.447 56.555 56.100 0.013 0.000 0.980 153 R CB -0.216 30.098 30.300 0.024 0.000 0.879 153 R HN 0.189 nan 8.270 nan 0.000 0.439 154 L N 1.072 122.305 121.223 0.017 0.000 2.021 154 L HA -0.201 4.139 4.340 0.000 0.000 0.215 154 L C 1.751 178.608 176.870 -0.022 0.000 1.074 154 L CA 2.246 57.092 54.840 0.010 0.000 0.760 154 L CB -0.943 41.147 42.059 0.052 0.000 0.889 154 L HN 0.191 nan 8.230 nan 0.000 0.433 155 T N -0.624 113.929 114.554 -0.001 0.000 2.652 155 T HA -0.213 4.137 4.350 0.000 0.000 0.267 155 T C 1.831 176.504 174.700 -0.046 0.000 1.039 155 T CA 1.586 63.682 62.100 -0.008 0.000 1.153 155 T CB -0.294 68.580 68.868 0.010 0.000 0.863 155 T HN 0.408 nan 8.240 nan 0.000 0.428 156 Q N 1.189 120.959 119.800 -0.051 0.000 2.077 156 Q HA -0.183 4.157 4.340 0.000 0.000 0.206 156 Q C 2.500 178.426 176.000 -0.125 0.000 0.989 156 Q CA 1.718 57.480 55.803 -0.068 0.000 0.853 156 Q CB -0.480 28.228 28.738 -0.050 0.000 0.907 156 Q HN 0.692 nan 8.270 nan 0.000 0.418 157 Q N 0.021 119.698 119.800 -0.206 0.000 2.030 157 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 157 Q C 2.316 178.019 176.000 -0.496 0.000 0.986 157 Q CA 1.293 56.841 55.803 -0.426 0.000 0.843 157 Q CB -0.310 28.036 28.738 -0.653 0.000 0.904 157 Q HN 0.381 nan 8.270 nan 0.000 0.420 158 I N 0.613 120.964 120.570 -0.364 0.000 2.185 158 I HA -0.315 3.855 4.170 0.000 0.000 0.246 158 I C 2.378 178.475 176.117 -0.032 0.000 1.088 158 I CA 0.818 62.063 61.300 -0.091 0.000 1.347 158 I CB -0.393 37.629 38.000 0.036 0.000 1.041 158 I HN 0.238 nan 8.210 nan 0.000 0.415 159 L N 1.313 122.500 121.223 -0.061 0.000 1.943 159 L HA -0.219 4.121 4.340 0.000 0.000 0.215 159 L C 2.376 179.234 176.870 -0.019 0.000 1.074 159 L CA 2.007 56.824 54.840 -0.039 0.000 0.759 159 L CB -0.660 41.368 42.059 -0.051 0.000 0.888 159 L HN 0.113 nan 8.230 nan 0.000 0.433 160 I N -0.197 120.351 120.570 -0.037 0.000 2.264 160 I HA -0.319 3.851 4.170 0.000 0.000 0.248 160 I C 2.609 178.747 176.117 0.036 0.000 1.111 160 I CA 1.141 62.435 61.300 -0.010 0.000 1.382 160 I CB -0.896 37.088 38.000 -0.027 0.000 1.060 160 I HN 0.463 nan 8.210 nan 0.000 0.418 161 A N 1.482 124.338 122.820 0.059 0.000 1.851 161 A HA -0.195 4.125 4.320 0.000 0.000 0.216 161 A C 2.342 180.036 177.584 0.183 0.000 1.195 161 A CA 1.551 53.726 52.037 0.230 0.000 0.622 161 A CB -0.966 18.326 19.000 0.486 0.000 0.831 161 A HN 0.358 nan 8.150 nan 0.000 0.444 162 L N -0.624 120.674 121.223 0.125 0.000 1.989 162 L HA -0.306 4.034 4.340 0.000 0.000 0.211 162 L C 3.032 179.919 176.870 0.027 0.000 1.071 162 L CA 1.879 56.752 54.840 0.054 0.000 0.749 162 L CB -0.763 41.303 42.059 0.011 0.000 0.890 162 L HN 0.535 nan 8.230 nan 0.000 0.431 163 Q N -0.701 119.120 119.800 0.034 0.000 2.062 163 Q HA -0.261 4.079 4.340 0.000 0.000 0.209 163 Q C 2.111 178.133 176.000 0.035 0.000 0.996 163 Q CA 2.333 58.158 55.803 0.035 0.000 0.859 163 Q CB -0.661 28.097 28.738 0.033 0.000 0.920 163 Q HN 0.509 nan 8.270 nan 0.000 0.415 164 T N 1.696 116.278 114.554 0.046 0.000 2.699 164 T HA -0.142 4.208 4.350 0.000 0.000 0.268 164 T C 1.917 176.643 174.700 0.043 0.000 1.036 164 T CA 1.154 63.281 62.100 0.044 0.000 1.147 164 T CB -0.188 68.715 68.868 0.058 0.000 0.862 164 T HN 0.179 nan 8.240 nan 0.000 0.446 165 L N -0.121 121.134 121.223 0.055 0.000 2.131 165 L HA 0.132 4.472 4.340 0.000 0.000 0.206 165 L C 2.295 179.168 176.870 0.004 0.000 1.087 165 L CA 0.780 55.645 54.840 0.042 0.000 0.767 165 L CB -0.366 41.730 42.059 0.061 0.000 0.917 165 L HN 0.217 nan 8.230 nan 0.000 0.441 166 L N -0.292 120.920 121.223 -0.019 0.000 2.395 166 L HA 0.077 4.417 4.340 0.000 0.000 0.218 166 L C 1.363 178.248 176.870 0.025 0.000 1.130 166 L CA 0.646 55.469 54.840 -0.030 0.000 0.826 166 L CB -0.498 41.512 42.059 -0.083 0.000 0.941 166 L HN 0.492 nan 8.230 nan 0.000 0.451 167 G N 0.718 109.535 108.800 0.028 0.000 2.198 167 G HA2 -0.235 3.725 3.960 0.000 0.000 0.257 167 G HA3 -0.235 3.725 3.960 0.000 0.000 0.257 167 G C 0.065 174.991 174.900 0.044 0.000 1.042 167 G CA 0.380 45.500 45.100 0.033 0.000 0.791 167 G HN 0.333 nan 8.290 nan 0.000 0.502 168 T N -1.258 113.328 114.554 0.054 0.000 2.821 168 T HA 0.498 4.848 4.350 0.000 0.000 0.306 168 T C 0.476 175.218 174.700 0.070 0.000 1.313 168 T CA -0.592 61.548 62.100 0.068 0.000 1.012 168 T CB 1.448 70.379 68.868 0.106 0.000 1.298 168 T HN -0.008 nan 8.240 nan 0.000 0.502 169 N N 0.630 119.371 118.700 0.069 0.000 2.254 169 N HA 0.019 4.759 4.740 0.000 0.000 0.190 169 N C 0.033 175.615 175.510 0.120 0.000 1.107 169 N CA -0.005 53.087 53.050 0.071 0.000 0.869 169 N CB 0.187 38.701 38.487 0.044 0.000 0.983 169 N HN 0.387 nan 8.380 nan 0.000 0.487 170 N N 1.561 120.346 118.700 0.141 0.000 3.105 170 N HA 0.045 4.785 4.740 0.000 0.000 0.309 170 N C -0.671 175.131 175.510 0.486 0.000 1.291 170 N CA 0.285 53.464 53.050 0.215 0.000 1.153 170 N CB 0.149 38.691 38.487 0.092 0.000 1.447 170 N HN -0.028 nan 8.380 nan 0.000 0.555 171 V N -0.065 120.075 119.914 0.377 0.000 2.735 171 V HA 0.775 4.895 4.120 0.000 0.000 0.310 171 V C -0.262 175.727 176.094 -0.176 0.000 1.061 171 V CA -1.108 61.303 62.300 0.186 0.000 0.913 171 V CB 2.002 33.883 31.823 0.096 0.000 1.005 171 V HN 0.274 nan 8.190 nan 0.000 0.428 172 A N 3.650 126.059 122.820 -0.686 0.000 2.386 172 A HA 0.937 5.257 4.320 0.000 0.000 0.311 172 A C -1.314 175.946 177.584 -0.540 0.000 1.068 172 A CA -0.582 50.865 52.037 -0.984 0.000 0.743 172 A CB 1.968 19.576 19.000 -2.321 0.000 1.258 172 A HN 0.692 nan 8.150 nan 0.000 0.429 173 V N 1.075 120.798 119.914 -0.317 0.000 2.638 173 V HA 0.763 4.883 4.120 0.000 0.000 0.306 173 V C -0.236 175.889 176.094 0.053 0.000 1.052 173 V CA -0.365 61.899 62.300 -0.059 0.000 0.885 173 V CB 2.072 33.871 31.823 -0.039 0.000 0.999 173 V HN 0.990 nan 8.190 nan 0.000 0.424 174 S N 5.248 121.040 115.700 0.154 0.000 2.677 174 S HA 0.750 5.220 4.470 0.000 0.000 0.283 174 S C -1.211 173.438 174.600 0.082 0.000 1.159 174 S CA -0.418 57.867 58.200 0.142 0.000 1.001 174 S CB 0.848 64.183 63.200 0.224 0.000 1.032 174 S HN 0.545 nan 8.310 nan 0.000 0.487 175 I N 3.704 124.309 120.570 0.059 0.000 2.433 175 I HA 0.438 4.608 4.170 0.000 0.000 0.292 175 I C -0.708 175.431 176.117 0.037 0.000 1.001 175 I CA -0.614 60.712 61.300 0.043 0.000 1.119 175 I CB 1.856 39.883 38.000 0.045 0.000 1.289 175 I HN 0.553 nan 8.210 nan 0.000 0.438 176 D N 6.237 126.650 120.400 0.021 0.000 2.471 176 D HA 0.659 5.299 4.640 0.000 0.000 0.245 176 D C -1.214 175.094 176.300 0.012 0.000 1.116 176 D CA -0.037 53.972 54.000 0.016 0.000 0.853 176 D CB 1.957 42.754 40.800 -0.005 0.000 1.123 176 D HN 0.657 nan 8.370 nan 0.000 0.540 177 A N 2.774 125.612 122.820 0.030 0.000 2.532 177 A HA 0.693 5.013 4.320 0.000 0.000 0.290 177 A C -1.227 176.369 177.584 0.019 0.000 1.143 177 A CA -0.590 51.447 52.037 -0.000 0.000 0.728 177 A CB 1.745 20.713 19.000 -0.052 0.000 1.317 177 A HN 0.294 nan 8.150 nan 0.000 0.414 178 V N 1.868 121.755 119.914 -0.045 0.000 2.459 178 V HA 0.369 4.489 4.120 0.000 0.000 0.295 178 V C -0.667 175.345 176.094 -0.137 0.000 1.029 178 V CA -0.477 61.786 62.300 -0.062 0.000 0.874 178 V CB 1.372 33.114 31.823 -0.135 0.000 0.985 178 V HN 0.841 nan 8.190 nan 0.000 0.438 179 H N 5.098 124.106 119.070 -0.104 0.000 2.581 179 H HA 0.226 4.782 4.556 0.000 0.000 0.308 179 H C -0.266 175.002 175.328 -0.101 0.000 1.040 179 H CA -0.185 55.844 56.048 -0.032 0.000 1.231 179 H CB 1.224 30.980 29.762 -0.010 0.000 1.396 179 H HN 0.664 nan 8.280 nan 0.000 0.467 180 Y N 1.549 121.886 120.300 0.061 0.000 2.574 180 Y HA -0.199 4.351 4.550 0.000 0.000 0.294 180 Y C 2.536 178.451 175.900 0.024 0.000 1.142 180 Y CA 0.982 59.103 58.100 0.036 0.000 1.314 180 Y CB 0.349 38.819 38.460 0.017 0.000 0.991 180 Y HN 0.516 nan 8.280 nan 0.000 0.555 181 S N -1.577 114.204 115.700 0.135 0.000 2.701 181 S HA 0.045 4.515 4.470 0.000 0.000 0.220 181 S C 1.044 175.614 174.600 -0.050 0.000 0.954 181 S CA 0.556 58.750 58.200 -0.009 0.000 0.936 181 S CB -0.456 62.729 63.200 -0.026 0.000 0.777 181 S HN 0.121 nan 8.310 nan 0.000 0.518 182 V N -0.028 119.880 119.914 -0.010 0.000 3.350 182 V HA 0.303 4.423 4.120 0.000 0.000 0.246 182 V C 2.173 178.230 176.094 -0.062 0.000 1.363 182 V CA 0.504 62.779 62.300 -0.041 0.000 1.162 182 V CB 0.178 31.981 31.823 -0.034 0.000 0.947 182 V HN 0.423 nan 8.190 nan 0.000 0.454 183 K N 1.457 121.796 120.400 -0.102 0.000 2.099 183 K HA 0.187 4.507 4.320 0.000 0.000 0.203 183 K C 1.544 178.121 176.600 -0.037 0.000 1.047 183 K CA 1.221 57.425 56.287 -0.139 0.000 0.963 183 K CB 0.125 32.389 32.500 -0.392 0.000 0.759 183 K HN 0.367 nan 8.250 nan 0.000 0.451 184 A N 1.501 124.350 122.820 0.049 0.000 2.545 184 A HA 0.193 4.513 4.320 0.000 0.000 0.277 184 A C -0.033 177.582 177.584 0.051 0.000 1.301 184 A CA -0.450 51.646 52.037 0.099 0.000 0.935 184 A CB 0.096 19.229 19.000 0.222 0.000 1.093 184 A HN 0.271 nan 8.150 nan 0.000 0.519 185 R N -1.505 119.001 120.500 0.011 0.000 2.858 185 R HA 0.432 4.772 4.340 0.000 0.000 0.252 185 R C 0.188 176.463 176.300 -0.042 0.000 1.063 185 R CA 0.563 56.654 56.100 -0.015 0.000 0.955 185 R CB -0.059 30.225 30.300 -0.027 0.000 1.259 185 R HN 1.432 nan 8.270 nan 0.000 0.477 186 G N 3.303 112.083 108.800 -0.033 0.000 2.554 186 G HA2 -0.290 3.670 3.960 0.000 0.000 0.253 186 G HA3 -0.290 3.670 3.960 0.000 0.000 0.253 186 G C 0.940 175.828 174.900 -0.020 0.000 1.172 186 G CA 0.129 45.211 45.100 -0.031 0.000 0.950 186 G HN 0.548 nan 8.290 nan 0.000 0.557 187 I N 1.786 122.342 120.570 -0.024 0.000 2.335 187 I HA -0.042 4.128 4.170 0.000 0.000 0.251 187 I C 1.376 177.481 176.117 -0.020 0.000 1.129 187 I CA 1.680 62.968 61.300 -0.020 0.000 1.402 187 I CB -0.401 37.583 38.000 -0.025 0.000 1.069 187 I HN 0.549 nan 8.210 nan 0.000 0.424 188 R N 1.722 122.207 120.500 -0.025 0.000 2.983 188 R HA -0.154 4.186 4.340 0.000 0.000 0.272 188 R C -0.628 175.656 176.300 -0.027 0.000 0.926 188 R CA 0.139 56.226 56.100 -0.022 0.000 0.667 188 R CB -1.828 28.466 30.300 -0.009 0.000 1.540 188 R HN 0.313 nan 8.270 nan 0.000 0.467 189 D N 0.479 120.855 120.400 -0.041 0.000 2.373 189 D HA 0.347 4.987 4.640 0.000 0.000 0.227 189 D C 0.767 177.034 176.300 -0.056 0.000 1.091 189 D CA 0.197 54.172 54.000 -0.042 0.000 0.840 189 D CB 1.217 41.990 40.800 -0.045 0.000 1.060 189 D HN 0.462 nan 8.370 nan 0.000 0.502 190 A N 2.719 125.514 122.820 -0.041 0.000 2.238 190 A HA -0.005 4.315 4.320 0.000 0.000 0.208 190 A C 1.532 179.088 177.584 -0.047 0.000 1.177 190 A CA 1.010 53.020 52.037 -0.045 0.000 0.804 190 A CB -0.040 18.949 19.000 -0.019 0.000 0.823 190 A HN 0.595 nan 8.150 nan 0.000 0.482 191 T N -3.820 110.709 114.554 -0.043 0.000 2.969 191 T HA 0.198 4.548 4.350 0.000 0.000 0.258 191 T C 1.043 175.721 174.700 -0.037 0.000 0.962 191 T CA 0.633 62.713 62.100 -0.034 0.000 0.903 191 T CB -0.675 68.181 68.868 -0.019 0.000 1.177 191 T HN 0.496 nan 8.240 nan 0.000 0.511 192 S N 1.443 117.117 115.700 -0.043 0.000 2.596 192 S HA 0.670 5.140 4.470 0.000 0.000 0.260 192 S C 0.034 174.614 174.600 -0.034 0.000 1.336 192 S CA 0.010 58.189 58.200 -0.036 0.000 0.993 192 S CB 0.619 63.796 63.200 -0.039 0.000 0.923 192 S HN 1.425 nan 8.310 nan 0.000 0.567 193 A N 0.932 123.743 122.820 -0.015 0.000 2.594 193 A HA 0.604 4.924 4.320 0.000 0.000 0.296 193 A C -0.531 177.065 177.584 0.020 0.000 1.056 193 A CA -0.836 51.206 52.037 0.008 0.000 0.693 193 A CB 1.012 20.011 19.000 -0.003 0.000 1.278 193 A HN 0.849 nan 8.150 nan 0.000 0.408 194 T N 1.990 116.578 114.554 0.058 0.000 2.823 194 T HA 0.714 5.064 4.350 0.000 0.000 0.279 194 T C -0.367 174.363 174.700 0.050 0.000 0.998 194 T CA -0.198 61.929 62.100 0.045 0.000 0.994 194 T CB 1.439 70.333 68.868 0.043 0.000 0.960 194 T HN 0.681 nan 8.240 nan 0.000 0.448 195 T N 2.689 117.262 114.554 0.030 0.000 2.812 195 T HA 0.666 5.016 4.350 0.000 0.000 0.282 195 T C -0.005 174.716 174.700 0.035 0.000 0.990 195 T CA -0.905 61.213 62.100 0.030 0.000 0.960 195 T CB 1.275 70.152 68.868 0.015 0.000 0.948 195 T HN 0.745 nan 8.240 nan 0.000 0.438 196 T N -0.313 114.268 114.554 0.044 0.000 2.876 196 T HA 0.849 5.199 4.350 0.000 0.000 0.289 196 T C -0.253 174.477 174.700 0.050 0.000 1.014 196 T CA -0.862 61.264 62.100 0.043 0.000 0.986 196 T CB 1.876 70.771 68.868 0.045 0.000 1.021 196 T HN 0.690 nan 8.240 nan 0.000 0.458 197 T N -1.096 113.486 114.554 0.047 0.000 2.896 197 T HA 0.761 5.111 4.350 0.000 0.000 0.297 197 T C -0.870 173.838 174.700 0.013 0.000 1.108 197 T CA -0.875 61.256 62.100 0.051 0.000 1.004 197 T CB 1.800 70.726 68.868 0.097 0.000 1.159 197 T HN 0.633 nan 8.240 nan 0.000 0.499 198 S N 1.434 117.118 115.700 -0.026 0.000 2.779 198 S HA 0.494 4.964 4.470 0.000 0.000 0.293 198 S C -0.782 173.746 174.600 -0.120 0.000 1.150 198 S CA -0.788 57.381 58.200 -0.052 0.000 1.057 198 S CB 0.453 63.625 63.200 -0.047 0.000 1.021 198 S HN 0.670 nan 8.310 nan 0.000 0.485 199 L N 3.051 124.220 121.223 -0.090 0.000 2.272 199 L HA 0.715 5.055 4.340 0.000 0.000 0.289 199 L C 0.775 177.634 176.870 -0.019 0.000 1.032 199 L CA -0.552 54.224 54.840 -0.107 0.000 0.810 199 L CB 1.296 43.330 42.059 -0.041 0.000 1.205 199 L HN 0.718 nan 8.230 nan 0.000 0.422 200 G N 0.987 109.798 108.800 0.019 0.000 2.471 200 G HA2 0.597 4.557 3.960 0.000 0.000 0.332 200 G HA3 0.597 4.557 3.960 0.000 0.000 0.332 200 G C 0.362 175.349 174.900 0.145 0.000 1.176 200 G CA 0.068 45.213 45.100 0.075 0.000 0.949 200 G HN 0.858 nan 8.290 nan 0.000 0.488 201 G N -0.284 108.564 108.800 0.080 0.000 2.652 201 G HA2 -0.333 3.627 3.960 0.000 0.000 0.318 201 G HA3 -0.333 3.627 3.960 0.000 0.000 0.318 201 G C 1.415 176.315 174.900 0.001 0.000 1.295 201 G CA 0.824 45.949 45.100 0.043 0.000 0.999 201 G HN 1.015 nan 8.290 nan 0.000 0.548 202 L N -0.549 120.620 121.223 -0.090 0.000 2.083 202 L HA 0.004 4.344 4.340 0.000 0.000 0.209 202 L C 2.876 179.661 176.870 -0.143 0.000 1.083 202 L CA 1.654 56.395 54.840 -0.165 0.000 0.752 202 L CB -0.516 41.370 42.059 -0.287 0.000 0.899 202 L HN 0.410 nan 8.230 nan 0.000 0.433 203 F N 0.286 120.205 119.950 -0.051 0.000 2.411 203 F HA -0.244 4.283 4.527 -0.000 0.000 0.299 203 F C 2.441 178.199 175.800 -0.070 0.000 1.077 203 F CA 1.441 59.391 58.000 -0.083 0.000 1.439 203 F CB -0.437 38.441 39.000 -0.204 0.000 1.085 203 F HN 0.071 nan 8.300 nan 0.000 0.564 204 K N -0.562 119.895 120.400 0.094 0.000 2.344 204 K HA -0.011 4.309 4.320 0.000 0.000 0.200 204 K C 2.321 178.929 176.600 0.013 0.000 1.132 204 K CA 0.812 57.129 56.287 0.049 0.000 0.935 204 K CB 0.023 32.545 32.500 0.038 0.000 1.089 204 K HN 0.149 nan 8.250 nan 0.000 0.496 205 S N -0.104 115.593 115.700 -0.005 0.000 2.362 205 S HA -0.024 4.446 4.470 0.000 0.000 0.221 205 S C 1.231 175.809 174.600 -0.037 0.000 1.032 205 S CA 0.570 58.758 58.200 -0.021 0.000 0.973 205 S CB -0.279 62.906 63.200 -0.024 0.000 0.849 205 S HN 0.113 nan 8.310 nan 0.000 0.465 206 S N 1.963 117.632 115.700 -0.052 0.000 2.686 206 S HA 0.163 4.633 4.470 0.000 0.000 0.324 206 S C 1.084 175.642 174.600 -0.069 0.000 1.172 206 S CA -0.331 57.831 58.200 -0.064 0.000 1.127 206 S CB 0.147 63.295 63.200 -0.087 0.000 1.338 206 S HN 0.501 nan 8.310 nan 0.000 0.547 207 Q N 5.171 124.918 119.800 -0.087 0.000 2.124 207 Q HA -0.268 4.072 4.340 0.000 0.000 0.215 207 Q C 1.503 177.403 176.000 -0.166 0.000 1.015 207 Q CA 2.738 58.446 55.803 -0.159 0.000 0.890 207 Q CB -0.286 28.368 28.738 -0.140 0.000 0.966 207 Q HN 0.806 nan 8.270 nan 0.000 0.412 208 N N -0.849 117.802 118.700 -0.082 0.000 2.006 208 N HA -0.131 4.609 4.740 0.000 0.000 0.196 208 N C 1.758 177.277 175.510 0.015 0.000 1.070 208 N CA 2.109 55.144 53.050 -0.025 0.000 0.859 208 N CB -1.289 37.190 38.487 -0.014 0.000 1.060 208 N HN 0.317 nan 8.380 nan 0.000 0.424 209 T N 1.536 116.082 114.554 -0.013 0.000 2.774 209 T HA -0.255 4.095 4.350 0.000 0.000 0.264 209 T C 1.878 176.661 174.700 0.139 0.000 1.037 209 T CA 1.547 63.638 62.100 -0.015 0.000 1.152 209 T CB -0.097 68.658 68.868 -0.189 0.000 0.842 209 T HN 0.315 nan 8.240 nan 0.000 0.483 210 R N -0.053 120.518 120.500 0.118 0.000 2.056 210 R HA -0.058 4.282 4.340 0.000 0.000 0.227 210 R C 2.293 178.810 176.300 0.362 0.000 1.149 210 R CA 1.611 57.847 56.100 0.226 0.000 0.937 210 R CB -0.368 29.972 30.300 0.067 0.000 0.835 210 R HN 0.595 nan 8.270 nan 0.000 0.430 211 H N -0.384 118.785 119.070 0.165 0.000 2.456 211 H HA -0.077 4.479 4.556 -0.000 0.000 0.296 211 H C 1.944 177.356 175.328 0.140 0.000 1.079 211 H CA 0.934 57.064 56.048 0.136 0.000 1.322 211 H CB 0.227 30.039 29.762 0.083 0.000 1.388 211 H HN 0.446 nan 8.280 nan 0.000 0.538 212 E N 0.279 120.646 120.200 0.280 0.000 2.110 212 E HA -0.181 4.169 4.350 0.000 0.000 0.193 212 E C 1.693 178.437 176.600 0.241 0.000 0.988 212 E CA 0.884 57.412 56.400 0.213 0.000 0.804 212 E CB -0.006 29.803 29.700 0.181 0.000 0.745 212 E HN 0.397 nan 8.360 nan 0.000 0.458 213 F N 0.935 121.013 119.950 0.215 0.000 2.098 213 F HA -0.084 4.443 4.527 -0.000 0.000 0.294 213 F C 1.880 177.741 175.800 0.101 0.000 1.107 213 F CA 1.049 59.162 58.000 0.188 0.000 1.234 213 F CB -0.184 38.962 39.000 0.244 0.000 1.002 213 F HN -0.108 nan 8.300 nan 0.000 0.472 214 L N 0.413 121.731 121.223 0.159 0.000 2.127 214 L HA -0.207 4.133 4.340 0.000 0.000 0.211 214 L C 2.725 179.515 176.870 -0.133 0.000 1.089 214 L CA 1.434 56.268 54.840 -0.011 0.000 0.757 214 L CB -0.818 41.351 42.059 0.183 0.000 0.899 214 L HN 0.179 nan 8.230 nan 0.000 0.434 215 R N 0.869 121.334 120.500 -0.058 0.000 2.120 215 R HA -0.107 4.233 4.340 0.000 0.000 0.234 215 R C 1.589 177.832 176.300 -0.095 0.000 1.123 215 R CA 1.311 57.373 56.100 -0.064 0.000 0.975 215 R CB -0.064 30.236 30.300 0.000 0.000 0.866 215 R HN 0.321 nan 8.270 nan 0.000 0.446 216 A N 1.067 123.814 122.820 -0.121 0.000 2.579 216 A HA 0.282 4.602 4.320 0.000 0.000 0.273 216 A C -0.185 177.257 177.584 -0.238 0.000 1.363 216 A CA -0.279 51.726 52.037 -0.054 0.000 0.953 216 A CB 0.158 19.153 19.000 -0.009 0.000 1.034 216 A HN 0.051 nan 8.150 nan 0.000 0.536 217 V N -0.429 119.252 119.914 -0.389 0.000 2.769 217 V HA 0.573 4.693 4.120 0.000 0.000 0.312 217 V C 0.610 176.429 176.094 -0.458 0.000 1.058 217 V CA -1.073 60.981 62.300 -0.410 0.000 0.952 217 V CB 1.371 32.963 31.823 -0.385 0.000 1.019 217 V HN 0.592 nan 8.190 nan 0.000 0.445 218 R N 2.620 122.918 120.500 -0.337 0.000 2.779 218 R HA -0.117 4.223 4.340 0.000 0.000 0.301 218 R C -1.074 175.016 176.300 -0.350 0.000 0.963 218 R CA 0.151 56.095 56.100 -0.260 0.000 0.683 218 R CB -1.057 29.129 30.300 -0.190 0.000 1.794 218 R HN 0.902 nan 8.270 nan 0.000 0.458 219 H N 1.147 120.205 119.070 -0.020 0.000 2.569 219 H HA 0.367 4.923 4.556 0.000 0.000 0.357 219 H C -0.310 175.043 175.328 0.043 0.000 1.153 219 H CA -0.466 55.590 56.048 0.013 0.000 1.193 219 H CB 1.631 31.392 29.762 -0.002 0.000 1.602 219 H HN 0.277 nan 8.280 nan 0.000 0.523 220 H N 2.998 122.147 119.070 0.132 0.000 2.511 220 H HA 0.193 4.749 4.556 -0.000 0.000 0.328 220 H C -0.099 175.256 175.328 0.044 0.000 1.044 220 H CA -0.399 55.687 56.048 0.064 0.000 1.212 220 H CB 0.333 30.120 29.762 0.042 0.000 1.428 220 H HN 0.755 nan 8.280 nan 0.000 0.483 221 N N 0.000 118.860 118.700 0.267 0.000 1.763 221 N HA 0.000 4.740 4.740 0.000 0.000 0.220 221 N CA 0.000 53.155 53.050 0.176 0.000 0.885 221 N CB 0.000 38.616 38.487 0.215 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667