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 3bjz_1_A DATA FIRST_RESID 2 DATA SEQUENCE DXQHRIRQLF QASIETKQQA LEVLPPYIEQ ASLVXVNALL NEGKILSCGN DATA SEQUENCE GGSAGDAQHF SSELLNRFER ERPSLPAVAL TXXXXXXXXX XXXXXYNEVF DATA SEQUENCE SKQIRALGQP GDVLLAISTS GNSANVIQAI QAAHDREXLV VALTGRDGGG DATA SEQUENCE XASLLLPEDV EIRVPSKITA RIQEVHLLAI HCLCDLIDRQ LFG 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.401 176.300 0.168 0.000 2.045 2 D CA 0.000 54.079 54.000 0.131 0.000 0.868 2 D CB 0.000 40.852 40.800 0.087 0.000 0.688 5 H N 2.435 121.506 119.070 0.002 0.000 2.321 5 H HA -0.097 4.459 4.556 -0.000 0.000 0.295 5 H C 1.989 177.329 175.328 0.021 0.000 1.102 5 H CA 2.884 58.937 56.048 0.008 0.000 1.266 5 H CB 0.132 29.898 29.762 0.007 0.000 1.363 5 H HN 0.031 nan 8.280 nan 0.000 0.492 6 R N 0.694 120.876 120.500 -0.529 0.000 2.075 6 R HA 0.011 4.351 4.340 -0.000 0.000 0.232 6 R C 2.430 178.618 176.300 -0.188 0.000 1.126 6 R CA 1.799 57.604 56.100 -0.491 0.000 0.963 6 R CB -0.693 29.479 30.300 -0.213 0.000 0.858 6 R HN 0.600 nan 8.270 nan 0.000 0.435 7 I N 0.275 120.802 120.570 -0.071 0.000 2.179 7 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 7 I C 2.360 178.539 176.117 0.104 0.000 1.088 7 I CA 1.512 62.845 61.300 0.054 0.000 1.357 7 I CB -0.367 37.657 38.000 0.040 0.000 1.051 7 I HN 0.167 nan 8.210 nan 0.000 0.409 8 R N 0.503 120.993 120.500 -0.017 0.000 2.096 8 R HA -0.281 4.059 4.340 -0.000 0.000 0.240 8 R C 2.325 178.656 176.300 0.051 0.000 1.139 8 R CA 2.079 58.174 56.100 -0.008 0.000 0.952 8 R CB -0.625 29.658 30.300 -0.028 0.000 0.854 8 R HN 0.503 nan 8.270 nan 0.000 0.436 9 Q N 1.070 120.849 119.800 -0.034 0.000 2.096 9 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 9 Q C 2.148 178.158 176.000 0.016 0.000 0.982 9 Q CA 1.380 57.164 55.803 -0.032 0.000 0.850 9 Q CB -0.069 28.579 28.738 -0.149 0.000 0.901 9 Q HN 0.362 nan 8.270 nan 0.000 0.422 10 L N -0.408 120.833 121.223 0.030 0.000 2.046 10 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 10 L C 2.272 179.168 176.870 0.043 0.000 1.077 10 L CA 0.988 55.846 54.840 0.029 0.000 0.747 10 L CB -0.425 41.646 42.059 0.020 0.000 0.896 10 L HN 0.240 nan 8.230 nan 0.000 0.432 11 F N 0.309 120.240 119.950 -0.033 0.000 2.126 11 F HA -0.261 4.266 4.527 -0.000 0.000 0.299 11 F C 2.754 178.547 175.800 -0.012 0.000 1.096 11 F CA 1.541 59.530 58.000 -0.018 0.000 1.255 11 F CB -0.404 38.587 39.000 -0.015 0.000 0.997 11 F HN 0.095 nan 8.300 nan 0.000 0.479 12 Q N -0.620 119.283 119.800 0.172 0.000 2.079 12 Q HA -0.128 4.212 4.340 -0.000 0.000 0.200 12 Q C 2.495 178.523 176.000 0.047 0.000 0.974 12 Q CA 1.247 57.106 55.803 0.093 0.000 0.840 12 Q CB -0.429 28.352 28.738 0.072 0.000 0.898 12 Q HN 0.423 nan 8.270 nan 0.000 0.430 13 A N 0.279 123.116 122.820 0.028 0.000 1.972 13 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 13 A C 2.151 179.726 177.584 -0.016 0.000 1.169 13 A CA 1.728 53.766 52.037 0.002 0.000 0.635 13 A CB -0.578 18.417 19.000 -0.009 0.000 0.810 13 A HN 0.296 nan 8.150 nan 0.000 0.446 14 S N -0.495 115.183 115.700 -0.036 0.000 2.357 14 S HA -0.073 4.397 4.470 -0.000 0.000 0.221 14 S C 1.897 176.478 174.600 -0.031 0.000 1.031 14 S CA 1.225 59.385 58.200 -0.067 0.000 0.982 14 S CB -0.469 62.637 63.200 -0.157 0.000 0.853 14 S HN 0.485 nan 8.310 nan 0.000 0.458 15 I N 1.238 121.809 120.570 0.001 0.000 2.226 15 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 15 I C 2.577 178.706 176.117 0.020 0.000 1.100 15 I CA 1.538 62.854 61.300 0.026 0.000 1.374 15 I CB -0.333 37.702 38.000 0.059 0.000 1.057 15 I HN 0.360 nan 8.210 nan 0.000 0.413 16 E N 0.082 120.293 120.200 0.019 0.000 2.106 16 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 16 E C 2.125 178.730 176.600 0.009 0.000 0.984 16 E CA 1.679 58.089 56.400 0.016 0.000 0.806 16 E CB -0.018 29.693 29.700 0.017 0.000 0.750 16 E HN 0.421 nan 8.360 nan 0.000 0.458 17 T N 0.687 115.241 114.554 -0.001 0.000 2.788 17 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 17 T C 1.778 176.480 174.700 0.002 0.000 1.044 17 T CA 1.234 63.331 62.100 -0.006 0.000 1.139 17 T CB -0.078 68.777 68.868 -0.022 0.000 0.867 17 T HN 0.036 nan 8.240 nan 0.000 0.454 18 K N 0.719 121.122 120.400 0.004 0.000 2.057 18 K HA -0.063 4.257 4.320 -0.000 0.000 0.206 18 K C 2.545 179.158 176.600 0.022 0.000 1.050 18 K CA 1.096 57.391 56.287 0.014 0.000 0.935 18 K CB -0.023 32.486 32.500 0.015 0.000 0.715 18 K HN 0.333 nan 8.250 nan 0.000 0.439 19 Q N -0.238 119.575 119.800 0.021 0.000 2.084 19 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 19 Q C 2.081 178.094 176.000 0.023 0.000 0.978 19 Q CA 1.334 57.151 55.803 0.023 0.000 0.844 19 Q CB 0.125 28.876 28.738 0.022 0.000 0.898 19 Q HN 0.254 nan 8.270 nan 0.000 0.426 20 Q N -0.540 119.272 119.800 0.020 0.000 2.230 20 Q HA -0.006 4.334 4.340 -0.000 0.000 0.202 20 Q C 1.966 177.982 176.000 0.026 0.000 0.963 20 Q CA 1.145 56.960 55.803 0.021 0.000 0.866 20 Q CB -0.163 28.584 28.738 0.015 0.000 0.931 20 Q HN 0.371 nan 8.270 nan 0.000 0.452 21 A N 0.963 123.798 122.820 0.026 0.000 1.933 21 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 21 A C 2.064 179.675 177.584 0.046 0.000 1.175 21 A CA 1.075 53.133 52.037 0.036 0.000 0.628 21 A CB -0.593 18.427 19.000 0.033 0.000 0.814 21 A HN 0.324 nan 8.150 nan 0.000 0.444 22 L N 0.308 121.554 121.223 0.039 0.000 2.187 22 L HA -0.166 4.174 4.340 -0.000 0.000 0.213 22 L C 1.948 178.841 176.870 0.039 0.000 1.100 22 L CA 2.191 57.054 54.840 0.039 0.000 0.765 22 L CB -0.567 41.511 42.059 0.032 0.000 0.904 22 L HN 0.545 nan 8.230 nan 0.000 0.437 23 E N -1.469 118.755 120.200 0.040 0.000 2.250 23 E HA -0.059 4.291 4.350 -0.000 0.000 0.192 23 E C 1.932 178.565 176.600 0.056 0.000 0.986 23 E CA 1.174 57.597 56.400 0.039 0.000 0.849 23 E CB 0.092 29.811 29.700 0.032 0.000 0.797 23 E HN 0.549 nan 8.360 nan 0.000 0.482 24 V N -1.932 118.028 119.914 0.078 0.000 3.379 24 V HA 0.096 4.215 4.120 -0.000 0.000 0.249 24 V C 1.906 178.129 176.094 0.215 0.000 1.184 24 V CA 0.251 62.631 62.300 0.134 0.000 1.106 24 V CB -0.228 31.665 31.823 0.117 0.000 0.826 24 V HN 0.101 nan 8.190 nan 0.000 0.465 25 L N -0.141 121.177 121.223 0.159 0.000 2.168 25 L HA 0.151 4.491 4.340 -0.000 0.000 0.203 25 L C -0.047 176.920 176.870 0.162 0.000 1.078 25 L CA 1.031 55.991 54.840 0.200 0.000 0.780 25 L CB -1.610 40.520 42.059 0.117 0.000 0.939 25 L HN 0.302 nan 8.230 nan 0.000 0.451 26 P HA -0.133 nan 4.420 nan 0.000 0.216 26 P C -1.433 175.855 177.300 -0.020 0.000 1.150 26 P CA 1.496 64.614 63.100 0.032 0.000 0.843 26 P CB -1.012 30.698 31.700 0.016 0.000 0.787 27 P HA -0.171 nan 4.420 nan 0.000 0.215 27 P C 1.198 178.347 177.300 -0.251 0.000 1.157 27 P CA 1.491 64.445 63.100 -0.244 0.000 0.868 27 P CB -0.602 30.819 31.700 -0.464 0.000 0.788 28 Y N -1.079 119.217 120.300 -0.006 0.000 2.314 28 Y HA -0.048 4.502 4.550 -0.000 0.000 0.293 28 Y C 2.400 178.290 175.900 -0.018 0.000 1.129 28 Y CA 0.627 58.719 58.100 -0.012 0.000 1.201 28 Y CB -1.269 37.183 38.460 -0.013 0.000 0.999 28 Y HN -0.118 nan 8.280 nan 0.000 0.541 29 I N 0.011 120.655 120.570 0.124 0.000 2.179 29 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 29 I C 2.556 178.692 176.117 0.032 0.000 1.088 29 I CA 1.617 62.955 61.300 0.063 0.000 1.357 29 I CB -0.308 37.725 38.000 0.054 0.000 1.051 29 I HN 0.271 nan 8.210 nan 0.000 0.409 30 E N 0.600 120.807 120.200 0.011 0.000 2.058 30 E HA -0.333 4.017 4.350 -0.000 0.000 0.194 30 E C 2.198 178.794 176.600 -0.007 0.000 0.997 30 E CA 1.557 57.954 56.400 -0.006 0.000 0.801 30 E CB -0.002 29.682 29.700 -0.027 0.000 0.746 30 E HN 0.275 nan 8.360 nan 0.000 0.450 31 Q N 0.515 120.308 119.800 -0.013 0.000 2.084 31 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 31 Q C 1.831 177.839 176.000 0.013 0.000 0.978 31 Q CA 2.003 57.803 55.803 -0.004 0.000 0.844 31 Q CB -0.565 28.170 28.738 -0.005 0.000 0.898 31 Q HN 0.363 nan 8.270 nan 0.000 0.426 32 A N -0.275 122.561 122.820 0.026 0.000 1.902 32 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 32 A C 2.266 179.851 177.584 0.002 0.000 1.181 32 A CA 2.323 54.365 52.037 0.009 0.000 0.623 32 A CB -1.028 17.970 19.000 -0.003 0.000 0.818 32 A HN 0.578 nan 8.150 nan 0.000 0.443 33 S N -0.281 115.424 115.700 0.009 0.000 2.406 33 S HA -0.024 4.446 4.470 -0.000 0.000 0.228 33 S C 1.912 176.516 174.600 0.007 0.000 1.020 33 S CA 1.211 59.421 58.200 0.017 0.000 0.965 33 S CB -0.652 62.563 63.200 0.025 0.000 0.798 33 S HN 0.433 nan 8.310 nan 0.000 0.488 34 L N 1.319 122.541 121.223 -0.002 0.000 2.046 34 L HA 0.026 4.366 4.340 -0.000 0.000 0.208 34 L C 1.603 178.468 176.870 -0.008 0.000 1.077 34 L CA 0.437 55.271 54.840 -0.010 0.000 0.747 34 L CB -0.752 41.299 42.059 -0.013 0.000 0.896 34 L HN 0.210 nan 8.230 nan 0.000 0.432 38 N N 1.409 120.095 118.700 -0.023 0.000 2.104 38 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 38 N C 1.709 177.210 175.510 -0.015 0.000 1.024 38 N CA 1.934 54.972 53.050 -0.020 0.000 0.853 38 N CB 0.180 38.658 38.487 -0.014 0.000 1.008 38 N HN 0.563 nan 8.380 nan 0.000 0.424 39 A N 1.519 124.334 122.820 -0.007 0.000 1.877 39 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 39 A C 2.383 179.964 177.584 -0.004 0.000 1.186 39 A CA 0.890 52.926 52.037 -0.002 0.000 0.620 39 A CB -0.711 18.292 19.000 0.006 0.000 0.822 39 A HN 0.329 nan 8.150 nan 0.000 0.443 40 L N -0.734 120.484 121.223 -0.008 0.000 2.083 40 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 40 L C 2.506 179.361 176.870 -0.024 0.000 1.083 40 L CA 0.937 55.768 54.840 -0.014 0.000 0.752 40 L CB -0.499 41.547 42.059 -0.022 0.000 0.899 40 L HN 0.353 nan 8.230 nan 0.000 0.433 41 L N -0.333 120.869 121.223 -0.035 0.000 2.141 41 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 41 L C 1.128 177.986 176.870 -0.021 0.000 1.094 41 L CA 0.712 55.531 54.840 -0.036 0.000 0.763 41 L CB -0.411 41.621 42.059 -0.045 0.000 0.908 41 L HN 0.305 nan 8.230 nan 0.000 0.437 42 N N 0.594 119.285 118.700 -0.015 0.000 2.441 42 N HA -0.045 4.695 4.740 -0.000 0.000 0.225 42 N C 0.051 175.558 175.510 -0.005 0.000 1.208 42 N CA 0.204 53.249 53.050 -0.009 0.000 0.847 42 N CB -0.211 38.272 38.487 -0.007 0.000 1.121 42 N HN 0.098 nan 8.380 nan 0.000 0.479 43 E N -1.248 118.949 120.200 -0.005 0.000 2.539 43 E HA -0.175 4.175 4.350 -0.000 0.000 0.253 43 E C 0.469 177.070 176.600 0.001 0.000 1.145 43 E CA 0.852 57.251 56.400 -0.001 0.000 0.738 43 E CB -1.309 28.391 29.700 -0.000 0.000 1.308 43 E HN 0.548 nan 8.360 nan 0.000 0.409 44 G N 0.339 109.140 108.800 0.001 0.000 2.642 44 G HA2 0.631 4.591 3.960 -0.000 0.000 0.291 44 G HA3 0.631 4.591 3.960 -0.000 0.000 0.291 44 G C -0.070 174.835 174.900 0.009 0.000 1.345 44 G CA 0.006 45.109 45.100 0.005 0.000 1.043 44 G HN 0.117 nan 8.290 nan 0.000 0.528 45 K N -1.903 118.505 120.400 0.013 0.000 2.533 45 K HA 0.661 4.981 4.320 -0.000 0.000 0.272 45 K C -1.563 175.056 176.600 0.032 0.000 0.985 45 K CA -0.923 55.376 56.287 0.020 0.000 0.876 45 K CB 1.932 34.441 32.500 0.016 0.000 1.452 45 K HN 0.326 nan 8.250 nan 0.000 0.439 46 I N 2.184 122.787 120.570 0.055 0.000 2.378 46 I HA 0.333 4.503 4.170 -0.000 0.000 0.291 46 I C -0.704 175.460 176.117 0.077 0.000 0.992 46 I CA -0.978 60.375 61.300 0.087 0.000 1.154 46 I CB 1.392 39.515 38.000 0.204 0.000 1.315 46 I HN 0.336 nan 8.210 nan 0.000 0.448 47 L N 5.819 127.062 121.223 0.034 0.000 2.317 47 L HA 0.606 4.946 4.340 -0.000 0.000 0.281 47 L C -0.053 176.798 176.870 -0.031 0.000 1.024 47 L CA -0.367 54.479 54.840 0.009 0.000 0.810 47 L CB 1.865 43.914 42.059 -0.016 0.000 1.240 47 L HN 0.700 nan 8.230 nan 0.000 0.427 48 S N 1.414 117.094 115.700 -0.034 0.000 2.548 48 S HA 0.837 5.307 4.470 -0.000 0.000 0.286 48 S C -0.655 173.820 174.600 -0.207 0.000 1.098 48 S CA -0.809 57.326 58.200 -0.108 0.000 0.930 48 S CB 1.980 65.172 63.200 -0.013 0.000 1.070 48 S HN 0.847 nan 8.310 nan 0.000 0.480 49 C N -0.378 118.725 119.300 -0.329 0.000 3.082 49 C HA 1.040 5.500 4.460 -0.000 0.000 0.324 49 C C 0.014 174.760 174.990 -0.407 0.000 1.210 49 C CA 0.173 58.834 59.018 -0.595 0.000 1.366 49 C CB 0.821 27.832 27.740 -1.215 0.000 1.756 49 C HN 1.629 nan 8.230 nan 0.000 0.485 50 G N 2.053 110.679 108.800 -0.289 0.000 2.632 50 G HA2 0.613 4.573 3.960 -0.000 0.000 0.292 50 G HA3 0.613 4.573 3.960 -0.000 0.000 0.292 50 G C -2.281 172.696 174.900 0.128 0.000 1.465 50 G CA -0.549 44.516 45.100 -0.059 0.000 0.824 50 G HN 0.882 nan 8.290 nan 0.000 0.509 51 N N -0.657 118.121 118.700 0.130 0.000 2.319 51 N HA 0.757 5.497 4.740 -0.000 0.000 0.305 51 N C 0.866 176.427 175.510 0.085 0.000 1.103 51 N CA 0.929 54.066 53.050 0.144 0.000 0.815 51 N CB 1.872 40.443 38.487 0.140 0.000 1.288 51 N HN 1.509 nan 8.380 nan 0.000 0.493 52 G N 1.198 110.041 108.800 0.071 0.000 2.556 52 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.283 52 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.283 52 G C 1.005 175.930 174.900 0.042 0.000 1.177 52 G CA 0.356 45.483 45.100 0.045 0.000 0.978 52 G HN 0.795 nan 8.290 nan 0.000 0.554 53 G N -0.590 108.228 108.800 0.029 0.000 2.471 53 G HA2 0.149 4.109 3.960 -0.000 0.000 0.219 53 G HA3 0.149 4.109 3.960 -0.000 0.000 0.219 53 G C 1.869 176.792 174.900 0.039 0.000 1.125 53 G CA 1.896 47.010 45.100 0.024 0.000 0.775 53 G HN 1.165 nan 8.290 nan 0.000 0.548 54 S N 0.338 116.071 115.700 0.054 0.000 2.607 54 S HA 0.251 4.721 4.470 -0.000 0.000 0.224 54 S C 2.419 177.050 174.600 0.053 0.000 0.969 54 S CA 0.570 58.812 58.200 0.069 0.000 0.927 54 S CB 0.108 63.356 63.200 0.079 0.000 0.772 54 S HN 0.558 nan 8.310 nan 0.000 0.533 55 A N 1.262 124.119 122.820 0.062 0.000 1.975 55 A HA 0.294 4.614 4.320 -0.000 0.000 0.215 55 A C 2.233 179.862 177.584 0.075 0.000 1.170 55 A CA 1.087 53.169 52.037 0.075 0.000 0.656 55 A CB -1.062 17.998 19.000 0.100 0.000 0.821 55 A HN 0.483 nan 8.150 nan 0.000 0.449 56 G N 0.139 108.978 108.800 0.065 0.000 2.418 56 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 56 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 56 G C 1.177 176.143 174.900 0.109 0.000 1.158 56 G CA 1.213 46.354 45.100 0.069 0.000 0.771 56 G HN 0.408 nan 8.290 nan 0.000 0.545 57 D N 1.041 121.496 120.400 0.092 0.000 2.106 57 D HA -0.134 4.506 4.640 -0.000 0.000 0.191 57 D C 2.863 179.239 176.300 0.128 0.000 0.997 57 D CA 1.507 55.572 54.000 0.107 0.000 0.834 57 D CB -0.480 40.352 40.800 0.053 0.000 0.956 57 D HN 0.294 nan 8.370 nan 0.000 0.448 58 A N 0.610 123.474 122.820 0.073 0.000 1.902 58 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 58 A C 2.355 180.028 177.584 0.148 0.000 1.181 58 A CA 1.844 53.920 52.037 0.064 0.000 0.623 58 A CB -0.740 18.246 19.000 -0.022 0.000 0.818 58 A HN 0.199 nan 8.150 nan 0.000 0.443 59 Q N -1.655 118.230 119.800 0.142 0.000 2.079 59 Q HA -0.161 4.179 4.340 -0.000 0.000 0.200 59 Q C 2.278 178.399 176.000 0.203 0.000 0.974 59 Q CA 1.643 57.538 55.803 0.153 0.000 0.840 59 Q CB -0.826 27.993 28.738 0.135 0.000 0.898 59 Q HN 0.993 nan 8.270 nan 0.000 0.430 60 H N -0.134 119.002 119.070 0.111 0.000 2.321 60 H HA -0.092 4.464 4.556 -0.000 0.000 0.300 60 H C 1.691 177.097 175.328 0.131 0.000 1.087 60 H CA 1.820 57.938 56.048 0.116 0.000 1.319 60 H CB -0.661 29.165 29.762 0.106 0.000 1.379 60 H HN 0.381 nan 8.280 nan 0.000 0.501 61 F N 0.811 120.737 119.950 -0.040 0.000 2.027 61 F HA -0.300 4.227 4.527 -0.000 0.000 0.297 61 F C 2.604 178.362 175.800 -0.071 0.000 1.129 61 F CA 2.331 60.277 58.000 -0.089 0.000 1.195 61 F CB -0.852 38.114 39.000 -0.057 0.000 0.960 61 F HN 0.128 nan 8.300 nan 0.000 0.485 62 S N -0.820 114.843 115.700 -0.060 0.000 2.383 62 S HA -0.191 4.279 4.470 -0.000 0.000 0.227 62 S C 2.217 176.728 174.600 -0.149 0.000 1.026 62 S CA 1.139 59.245 58.200 -0.156 0.000 0.981 62 S CB -0.601 62.629 63.200 0.050 0.000 0.818 62 S HN 0.532 nan 8.310 nan 0.000 0.472 63 S N 1.189 116.860 115.700 -0.049 0.000 2.356 63 S HA -0.154 4.316 4.470 -0.000 0.000 0.223 63 S C 1.831 176.371 174.600 -0.100 0.000 1.032 63 S CA 1.193 59.389 58.200 -0.007 0.000 1.005 63 S CB -0.351 62.939 63.200 0.149 0.000 0.867 63 S HN 0.514 nan 8.310 nan 0.000 0.449 64 E N 0.423 120.532 120.200 -0.152 0.000 2.048 64 E HA -0.195 4.155 4.350 -0.000 0.000 0.202 64 E C 2.113 178.577 176.600 -0.227 0.000 1.021 64 E CA 1.793 58.073 56.400 -0.200 0.000 0.825 64 E CB -0.353 29.168 29.700 -0.298 0.000 0.756 64 E HN 0.504 nan 8.360 nan 0.000 0.454 65 L N 0.107 121.148 121.223 -0.302 0.000 2.156 65 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 65 L C 2.488 179.238 176.870 -0.200 0.000 1.095 65 L CA 0.214 54.899 54.840 -0.259 0.000 0.770 65 L CB -0.158 41.686 42.059 -0.359 0.000 0.914 65 L HN 0.161 nan 8.230 nan 0.000 0.439 66 L N -0.259 120.838 121.223 -0.211 0.000 2.102 66 L HA -0.020 4.320 4.340 -0.000 0.000 0.202 66 L C 1.815 178.535 176.870 -0.249 0.000 1.076 66 L CA 1.832 56.563 54.840 -0.181 0.000 0.761 66 L CB -0.364 41.611 42.059 -0.140 0.000 0.921 66 L HN 0.142 nan 8.230 nan 0.000 0.444 67 N N -0.929 117.547 118.700 -0.372 0.000 2.368 67 N HA 0.043 4.783 4.740 -0.000 0.000 0.176 67 N C -0.404 174.691 175.510 -0.691 0.000 1.021 67 N CA 0.003 52.638 53.050 -0.692 0.000 0.888 67 N CB 0.242 37.975 38.487 -1.258 0.000 0.995 67 N HN 0.026 nan 8.380 nan 0.000 0.437 68 R N 0.086 120.319 120.500 -0.446 0.000 3.336 68 R HA -0.177 4.163 4.340 -0.000 0.000 0.260 68 R C -0.617 175.576 176.300 -0.179 0.000 1.032 68 R CA 0.279 56.225 56.100 -0.257 0.000 0.693 68 R CB -2.537 27.642 30.300 -0.202 0.000 1.134 68 R HN 0.294 nan 8.270 nan 0.000 0.433 69 F N 0.592 120.529 119.950 -0.022 0.000 2.456 69 F HA -0.044 4.483 4.527 0.000 0.000 0.298 69 F C 2.325 178.122 175.800 -0.006 0.000 1.104 69 F CA 1.592 59.587 58.000 -0.008 0.000 1.435 69 F CB 0.128 39.134 39.000 0.009 0.000 1.078 69 F HN 0.346 nan 8.300 nan 0.000 0.546 70 E N -0.783 119.512 120.200 0.158 0.000 2.465 70 E HA 0.337 4.687 4.350 -0.000 0.000 0.209 70 E C 0.998 177.617 176.600 0.033 0.000 0.951 70 E CA 0.163 56.619 56.400 0.092 0.000 0.997 70 E CB 0.116 29.873 29.700 0.095 0.000 1.025 70 E HN 0.180 nan 8.360 nan 0.000 0.500 71 R N 1.751 122.252 120.500 0.002 0.000 2.725 71 R HA 0.327 4.667 4.340 -0.000 0.000 0.277 71 R C -1.224 175.040 176.300 -0.061 0.000 0.987 71 R CA -0.639 55.443 56.100 -0.030 0.000 0.901 71 R CB 0.796 31.073 30.300 -0.039 0.000 1.207 71 R HN 0.179 nan 8.270 nan 0.000 0.463 72 E N 3.308 123.465 120.200 -0.070 0.000 2.026 72 E HA 0.202 4.552 4.350 -0.000 0.000 0.253 72 E C -0.608 175.898 176.600 -0.156 0.000 1.056 72 E CA -0.374 55.968 56.400 -0.097 0.000 0.927 72 E CB 0.056 29.714 29.700 -0.069 0.000 1.172 72 E HN 0.582 nan 8.360 nan 0.000 0.445 73 R N 1.930 122.301 120.500 -0.216 0.000 2.869 73 R HA 0.596 4.936 4.340 -0.000 0.000 0.263 73 R C -2.948 173.127 176.300 -0.375 0.000 1.066 73 R CA -2.325 53.544 56.100 -0.384 0.000 0.960 73 R CB -0.534 29.436 30.300 -0.550 0.000 1.221 73 R HN 0.040 nan 8.270 nan 0.000 0.474 74 P HA 0.048 nan 4.420 nan 0.000 0.265 74 P C -0.448 176.773 177.300 -0.133 0.000 1.187 74 P CA 0.225 63.168 63.100 -0.261 0.000 0.766 74 P CB 0.437 32.023 31.700 -0.190 0.000 0.820 75 S N 1.708 117.353 115.700 -0.092 0.000 2.549 75 S HA 0.219 4.689 4.470 -0.000 0.000 0.283 75 S C 0.154 174.742 174.600 -0.019 0.000 1.320 75 S CA -0.129 58.024 58.200 -0.079 0.000 1.058 75 S CB -0.260 62.886 63.200 -0.091 0.000 0.882 75 S HN 0.231 nan 8.310 nan 0.000 0.498 76 L N 4.700 125.903 121.223 -0.033 0.000 2.346 76 L HA 0.434 4.774 4.340 -0.000 0.000 0.274 76 L C -2.062 174.782 176.870 -0.044 0.000 1.007 76 L CA -2.418 52.415 54.840 -0.012 0.000 0.818 76 L CB 1.810 43.866 42.059 -0.005 0.000 1.284 76 L HN 0.399 nan 8.230 nan 0.000 0.424 77 P HA 0.095 nan 4.420 nan 0.000 0.241 77 P C -0.860 176.432 177.300 -0.013 0.000 1.760 77 P CA 0.034 63.124 63.100 -0.017 0.000 1.081 77 P CB 0.151 31.849 31.700 -0.003 0.000 1.975 78 A N 2.820 125.613 122.820 -0.045 0.000 2.287 78 A HA 0.586 4.906 4.320 -0.000 0.000 0.317 78 A C -0.499 177.079 177.584 -0.011 0.000 1.220 78 A CA -0.624 51.396 52.037 -0.029 0.000 0.835 78 A CB 1.215 20.099 19.000 -0.193 0.000 1.180 78 A HN 0.223 nan 8.150 nan 0.000 0.500 79 V N 2.104 122.043 119.914 0.041 0.000 2.525 79 V HA 0.641 4.761 4.120 -0.000 0.000 0.299 79 V C 0.442 176.571 176.094 0.058 0.000 1.034 79 V CA -0.503 61.819 62.300 0.037 0.000 0.863 79 V CB 1.534 33.374 31.823 0.029 0.000 0.999 79 V HN 1.179 nan 8.190 nan 0.000 0.423 80 A N 5.252 128.110 122.820 0.063 0.000 2.331 80 A HA 0.757 5.077 4.320 -0.000 0.000 0.283 80 A C -0.643 176.980 177.584 0.065 0.000 1.142 80 A CA -0.376 51.698 52.037 0.062 0.000 0.812 80 A CB 0.357 19.407 19.000 0.084 0.000 1.074 80 A HN 0.653 nan 8.150 nan 0.000 0.497 81 L N 2.651 123.902 121.223 0.047 0.000 2.331 81 L HA 0.522 4.862 4.340 -0.000 0.000 0.278 81 L C 0.708 177.750 176.870 0.286 0.000 1.106 81 L CA 1.051 55.976 54.840 0.142 0.000 0.824 81 L CB 0.815 42.929 42.059 0.091 0.000 1.142 81 L HN 0.895 nan 8.230 nan 0.000 0.443 98 N N 0.508 119.179 118.700 -0.049 0.000 2.521 98 N HA -0.002 4.738 4.740 -0.000 0.000 0.188 98 N C 1.061 176.552 175.510 -0.032 0.000 1.146 98 N CA 1.177 54.205 53.050 -0.037 0.000 0.893 98 N CB 0.409 38.889 38.487 -0.011 0.000 0.975 98 N HN 0.882 nan 8.380 nan 0.000 0.451 99 E N -0.182 119.992 120.200 -0.044 0.000 2.498 99 E HA 0.012 4.362 4.350 -0.000 0.000 0.203 99 E C 1.666 178.241 176.600 -0.042 0.000 1.013 99 E CA -0.061 56.325 56.400 -0.023 0.000 0.927 99 E CB 0.536 30.228 29.700 -0.013 0.000 1.012 99 E HN 0.180 nan 8.360 nan 0.000 0.482 100 V N -1.101 118.737 119.914 -0.126 0.000 2.380 100 V HA -0.279 3.841 4.120 -0.000 0.000 0.251 100 V C 1.932 177.961 176.094 -0.109 0.000 1.063 100 V CA 1.587 63.780 62.300 -0.178 0.000 1.055 100 V CB -0.975 30.659 31.823 -0.316 0.000 0.657 100 V HN 0.165 nan 8.190 nan 0.000 0.455 101 F N 1.188 121.135 119.950 -0.005 0.000 2.179 101 F HA -0.037 4.490 4.527 -0.000 0.000 0.292 101 F C 2.883 178.676 175.800 -0.012 0.000 1.089 101 F CA 1.034 59.029 58.000 -0.009 0.000 1.295 101 F CB -0.420 38.572 39.000 -0.014 0.000 1.041 101 F HN 0.100 nan 8.300 nan 0.000 0.487 102 S N 0.649 116.454 115.700 0.175 0.000 2.381 102 S HA -0.282 4.188 4.470 -0.000 0.000 0.230 102 S C 1.740 176.378 174.600 0.064 0.000 1.052 102 S CA 1.681 59.933 58.200 0.087 0.000 1.068 102 S CB -0.484 62.748 63.200 0.053 0.000 0.918 102 S HN 0.351 nan 8.310 nan 0.000 0.448 103 K N 0.782 121.214 120.400 0.053 0.000 2.103 103 K HA -0.013 4.307 4.320 -0.000 0.000 0.204 103 K C 2.528 179.155 176.600 0.045 0.000 1.052 103 K CA 0.990 57.298 56.287 0.036 0.000 0.945 103 K CB -0.152 32.358 32.500 0.017 0.000 0.722 103 K HN 0.431 nan 8.250 nan 0.000 0.443 104 Q N 0.542 120.384 119.800 0.070 0.000 2.119 104 Q HA -0.077 4.263 4.340 -0.000 0.000 0.201 104 Q C 2.090 178.125 176.000 0.059 0.000 0.972 104 Q CA 1.066 56.913 55.803 0.073 0.000 0.847 104 Q CB -0.048 28.758 28.738 0.114 0.000 0.903 104 Q HN 0.304 nan 8.270 nan 0.000 0.433 105 I N 0.346 120.953 120.570 0.061 0.000 2.142 105 I HA -0.292 3.878 4.170 -0.000 0.000 0.240 105 I C 2.366 178.498 176.117 0.025 0.000 1.078 105 I CA 1.201 62.521 61.300 0.033 0.000 1.343 105 I CB -0.194 37.818 38.000 0.020 0.000 1.046 105 I HN 0.112 nan 8.210 nan 0.000 0.405 106 R N 0.652 121.169 120.500 0.028 0.000 2.103 106 R HA -0.204 4.136 4.340 -0.000 0.000 0.242 106 R C 2.394 178.706 176.300 0.021 0.000 1.142 106 R CA 1.766 57.879 56.100 0.022 0.000 0.960 106 R CB -0.548 29.765 30.300 0.022 0.000 0.858 106 R HN 0.413 nan 8.270 nan 0.000 0.439 107 A N 0.232 123.066 122.820 0.024 0.000 1.969 107 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 107 A C 1.955 179.551 177.584 0.020 0.000 1.169 107 A CA 1.159 53.209 52.037 0.021 0.000 0.635 107 A CB -0.108 18.906 19.000 0.023 0.000 0.810 107 A HN 0.213 nan 8.150 nan 0.000 0.445 108 L N -1.709 119.528 121.223 0.023 0.000 2.577 108 L HA 0.233 4.573 4.340 -0.000 0.000 0.225 108 L C 1.519 178.398 176.870 0.016 0.000 1.053 108 L CA 0.099 54.951 54.840 0.020 0.000 0.866 108 L CB -0.259 41.814 42.059 0.025 0.000 1.132 108 L HN 0.372 nan 8.230 nan 0.000 0.486 109 G N 0.999 109.807 108.800 0.015 0.000 2.406 109 G HA2 0.353 4.313 3.960 -0.000 0.000 0.251 109 G HA3 0.353 4.313 3.960 -0.000 0.000 0.251 109 G C -0.483 174.424 174.900 0.011 0.000 1.271 109 G CA -0.138 44.968 45.100 0.010 0.000 0.859 109 G HN 0.008 nan 8.290 nan 0.000 0.540 110 Q N 1.737 121.544 119.800 0.010 0.000 2.377 110 Q HA 0.329 4.669 4.340 -0.000 0.000 0.271 110 Q C -2.545 173.462 176.000 0.011 0.000 1.077 110 Q CA -1.945 53.864 55.803 0.011 0.000 0.820 110 Q CB 2.317 31.061 28.738 0.010 0.000 1.347 110 Q HN 0.293 nan 8.270 nan 0.000 0.444 111 P HA 0.002 nan 4.420 nan 0.000 0.265 111 P C 0.740 178.047 177.300 0.012 0.000 1.187 111 P CA 1.217 64.326 63.100 0.014 0.000 0.766 111 P CB 0.348 32.056 31.700 0.013 0.000 0.820 112 G N 1.513 110.322 108.800 0.014 0.000 2.284 112 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.247 112 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.247 112 G C 0.189 175.095 174.900 0.010 0.000 1.012 112 G CA -0.045 45.062 45.100 0.011 0.000 0.618 112 G HN 0.516 nan 8.290 nan 0.000 0.521 113 D N 0.098 120.504 120.400 0.010 0.000 2.364 113 D HA 0.438 5.078 4.640 -0.000 0.000 0.236 113 D C 0.598 176.901 176.300 0.005 0.000 1.221 113 D CA 0.413 54.418 54.000 0.008 0.000 0.891 113 D CB 1.311 42.115 40.800 0.007 0.000 1.190 113 D HN 0.304 nan 8.370 nan 0.000 0.449 114 V N 1.591 121.506 119.914 0.003 0.000 2.604 114 V HA 0.278 4.398 4.120 -0.000 0.000 0.305 114 V C -0.315 175.760 176.094 -0.032 0.000 1.043 114 V CA -0.928 61.366 62.300 -0.011 0.000 0.888 114 V CB 1.879 33.699 31.823 -0.005 0.000 0.995 114 V HN 0.286 nan 8.190 nan 0.000 0.429 115 L N 5.429 126.613 121.223 -0.064 0.000 2.265 115 L HA 0.582 4.922 4.340 -0.000 0.000 0.289 115 L C -0.588 176.194 176.870 -0.146 0.000 1.033 115 L CA -0.227 54.551 54.840 -0.103 0.000 0.814 115 L CB 1.229 43.212 42.059 -0.126 0.000 1.203 115 L HN 0.661 nan 8.230 nan 0.000 0.423 116 L N 6.129 127.240 121.223 -0.188 0.000 2.268 116 L HA 0.693 5.033 4.340 -0.000 0.000 0.289 116 L C -0.200 176.513 176.870 -0.263 0.000 1.064 116 L CA 0.091 54.763 54.840 -0.280 0.000 0.824 116 L CB 0.564 42.332 42.059 -0.484 0.000 1.202 116 L HN 0.750 nan 8.230 nan 0.000 0.433 117 A N 7.053 129.732 122.820 -0.234 0.000 2.271 117 A HA 0.753 5.073 4.320 -0.000 0.000 0.317 117 A C -0.608 176.854 177.584 -0.204 0.000 1.245 117 A CA -0.456 51.451 52.037 -0.215 0.000 0.857 117 A CB 0.235 19.131 19.000 -0.174 0.000 1.175 117 A HN 0.704 nan 8.150 nan 0.000 0.512 118 I N 2.661 123.119 120.570 -0.186 0.000 2.436 118 I HA 0.576 4.746 4.170 -0.000 0.000 0.289 118 I C 0.129 176.217 176.117 -0.048 0.000 1.010 118 I CA -0.253 60.953 61.300 -0.156 0.000 1.098 118 I CB 2.132 40.034 38.000 -0.163 0.000 1.266 118 I HN 0.728 nan 8.210 nan 0.000 0.434 119 S N 1.933 117.646 115.700 0.021 0.000 2.565 119 S HA 0.351 4.821 4.470 -0.000 0.000 0.269 119 S C 0.247 174.939 174.600 0.153 0.000 1.153 119 S CA -0.040 58.208 58.200 0.080 0.000 0.835 119 S CB 1.747 64.972 63.200 0.041 0.000 1.122 119 S HN 0.715 nan 8.310 nan 0.000 0.462 120 T N -0.800 113.806 114.554 0.087 0.000 3.009 120 T HA 0.066 4.416 4.350 -0.000 0.000 0.258 120 T C 1.885 176.584 174.700 -0.001 0.000 1.063 120 T CA 1.260 63.367 62.100 0.012 0.000 1.139 120 T CB -0.736 68.088 68.868 -0.072 0.000 0.890 120 T HN 1.017 nan 8.240 nan 0.000 0.471 121 S N 0.890 116.595 115.700 0.009 0.000 2.439 121 S HA 0.391 4.861 4.470 -0.000 0.000 0.224 121 S C 2.164 176.768 174.600 0.008 0.000 1.029 121 S CA 0.696 58.898 58.200 0.002 0.000 0.946 121 S CB -0.820 62.382 63.200 0.004 0.000 0.797 121 S HN 1.285 nan 8.310 nan 0.000 0.504 122 G N 1.494 110.305 108.800 0.017 0.000 2.179 122 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.260 122 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.260 122 G C 0.413 175.318 174.900 0.008 0.000 0.977 122 G CA 0.420 45.525 45.100 0.010 0.000 0.641 122 G HN 0.621 nan 8.290 nan 0.000 0.533 123 N N -0.141 118.566 118.700 0.012 0.000 2.184 123 N HA 0.243 4.983 4.740 -0.000 0.000 0.206 123 N C 0.508 176.030 175.510 0.020 0.000 1.151 123 N CA 0.184 53.242 53.050 0.013 0.000 0.878 123 N CB 0.469 38.961 38.487 0.009 0.000 1.014 123 N HN 0.250 nan 8.380 nan 0.000 0.512 124 S N 1.106 116.824 115.700 0.029 0.000 2.596 124 S HA -0.010 4.460 4.470 -0.000 0.000 0.298 124 S C 1.434 176.062 174.600 0.046 0.000 1.255 124 S CA -0.251 57.976 58.200 0.044 0.000 1.083 124 S CB 1.010 64.251 63.200 0.068 0.000 0.837 124 S HN 0.375 nan 8.310 nan 0.000 0.499 125 A N 4.776 127.619 122.820 0.038 0.000 1.877 125 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 125 A C 1.857 179.471 177.584 0.049 0.000 1.186 125 A CA 1.926 53.982 52.037 0.031 0.000 0.620 125 A CB -0.839 18.171 19.000 0.016 0.000 0.822 125 A HN 0.905 nan 8.150 nan 0.000 0.443 126 N N 0.122 118.865 118.700 0.072 0.000 2.142 126 N HA -0.089 4.651 4.740 -0.000 0.000 0.186 126 N C 1.201 176.841 175.510 0.217 0.000 1.023 126 N CA 1.457 54.585 53.050 0.130 0.000 0.852 126 N CB -0.607 37.933 38.487 0.089 0.000 0.998 126 N HN 0.210 nan 8.380 nan 0.000 0.424 127 V N 1.094 121.121 119.914 0.188 0.000 2.427 127 V HA -0.111 4.009 4.120 -0.000 0.000 0.248 127 V C 2.164 178.272 176.094 0.023 0.000 1.051 127 V CA 1.155 63.506 62.300 0.085 0.000 1.048 127 V CB -0.600 31.241 31.823 0.031 0.000 0.666 127 V HN 0.331 nan 8.190 nan 0.000 0.456 128 I N -0.283 120.305 120.570 0.030 0.000 2.226 128 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 128 I C 2.589 178.712 176.117 0.011 0.000 1.100 128 I CA 1.661 62.968 61.300 0.012 0.000 1.374 128 I CB -0.295 37.716 38.000 0.018 0.000 1.057 128 I HN 0.358 nan 8.210 nan 0.000 0.413 129 Q N 0.152 119.973 119.800 0.034 0.000 2.311 129 Q HA -0.033 4.307 4.340 -0.000 0.000 0.203 129 Q C 2.341 178.360 176.000 0.031 0.000 0.954 129 Q CA 1.032 56.855 55.803 0.033 0.000 0.885 129 Q CB -0.004 28.759 28.738 0.041 0.000 0.963 129 Q HN 0.546 nan 8.270 nan 0.000 0.471 130 A N 0.710 123.555 122.820 0.042 0.000 1.898 130 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 130 A C 1.942 179.477 177.584 -0.082 0.000 1.181 130 A CA 0.882 52.924 52.037 0.009 0.000 0.620 130 A CB -0.417 18.575 19.000 -0.013 0.000 0.819 130 A HN 0.292 nan 8.150 nan 0.000 0.442 131 I N -0.545 119.955 120.570 -0.117 0.000 2.179 131 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 131 I C 2.828 178.768 176.117 -0.295 0.000 1.088 131 I CA 1.297 62.450 61.300 -0.245 0.000 1.357 131 I CB -0.327 37.565 38.000 -0.180 0.000 1.051 131 I HN 0.387 nan 8.210 nan 0.000 0.409 132 Q N 0.433 120.170 119.800 -0.104 0.000 2.061 132 Q HA -0.224 4.116 4.340 -0.000 0.000 0.204 132 Q C 2.425 178.416 176.000 -0.014 0.000 0.984 132 Q CA 2.000 57.795 55.803 -0.014 0.000 0.846 132 Q CB -0.342 28.409 28.738 0.021 0.000 0.902 132 Q HN 0.589 nan 8.270 nan 0.000 0.421 133 A N 0.698 123.502 122.820 -0.026 0.000 2.015 133 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 133 A C 2.245 179.814 177.584 -0.026 0.000 1.163 133 A CA 1.550 53.582 52.037 -0.008 0.000 0.646 133 A CB -0.424 18.580 19.000 0.007 0.000 0.806 133 A HN 0.379 nan 8.150 nan 0.000 0.448 134 A N -0.568 122.197 122.820 -0.091 0.000 1.854 134 A HA -0.110 4.210 4.320 -0.000 0.000 0.214 134 A C 1.890 179.454 177.584 -0.032 0.000 1.192 134 A CA 1.516 53.492 52.037 -0.102 0.000 0.611 134 A CB -0.980 17.905 19.000 -0.192 0.000 0.832 134 A HN 0.708 nan 8.150 nan 0.000 0.442 135 H N -0.393 118.674 119.070 -0.004 0.000 2.352 135 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 135 H C 1.557 176.885 175.328 -0.000 0.000 1.097 135 H CA 1.048 57.094 56.048 -0.004 0.000 1.311 135 H CB -0.002 29.758 29.762 -0.004 0.000 1.377 135 H HN 0.404 nan 8.280 nan 0.000 0.504 136 D N 0.211 120.683 120.400 0.120 0.000 2.182 136 D HA -0.101 4.539 4.640 -0.000 0.000 0.201 136 D C 1.618 177.946 176.300 0.048 0.000 0.986 136 D CA 0.868 54.908 54.000 0.067 0.000 0.847 136 D CB 0.013 40.841 40.800 0.046 0.000 0.942 136 D HN 0.206 nan 8.370 nan 0.000 0.467 137 R N 1.073 121.598 120.500 0.041 0.000 2.356 137 R HA 0.136 4.476 4.340 -0.000 0.000 0.234 137 R C 0.177 176.497 176.300 0.034 0.000 0.929 137 R CA -0.037 56.081 56.100 0.030 0.000 1.084 137 R CB -0.391 29.921 30.300 0.018 0.000 1.105 137 R HN 0.357 nan 8.270 nan 0.000 0.515 141 V N 1.975 121.902 119.914 0.021 0.000 2.448 141 V HA 0.663 4.783 4.120 -0.000 0.000 0.295 141 V C -0.424 175.644 176.094 -0.043 0.000 1.025 141 V CA -0.847 61.426 62.300 -0.044 0.000 0.859 141 V CB 2.058 33.829 31.823 -0.087 0.000 0.988 141 V HN 0.416 nan 8.190 nan 0.000 0.431 142 V N 4.323 124.186 119.914 -0.086 0.000 2.350 142 V HA 0.690 4.810 4.120 -0.000 0.000 0.276 142 V C 0.475 176.483 176.094 -0.142 0.000 1.028 142 V CA -0.306 61.932 62.300 -0.103 0.000 0.860 142 V CB 1.423 33.168 31.823 -0.129 0.000 0.990 142 V HN 0.986 nan 8.190 nan 0.000 0.453 143 A N 6.538 129.285 122.820 -0.121 0.000 2.273 143 A HA 0.718 5.038 4.320 -0.000 0.000 0.315 143 A C -0.630 176.856 177.584 -0.164 0.000 1.256 143 A CA -0.461 51.495 52.037 -0.136 0.000 0.851 143 A CB 0.504 19.448 19.000 -0.093 0.000 1.172 143 A HN 0.813 nan 8.150 nan 0.000 0.508 144 L N 3.745 124.826 121.223 -0.236 0.000 2.261 144 L HA 0.467 4.807 4.340 -0.000 0.000 0.289 144 L C 0.466 177.202 176.870 -0.222 0.000 1.059 144 L CA 0.015 54.637 54.840 -0.365 0.000 0.816 144 L CB 1.135 42.792 42.059 -0.670 0.000 1.191 144 L HN 0.971 nan 8.230 nan 0.000 0.431 145 T N 0.186 114.739 114.554 -0.002 0.000 2.838 145 T HA 0.870 5.220 4.350 -0.000 0.000 0.292 145 T C -0.167 174.666 174.700 0.222 0.000 1.113 145 T CA -0.443 61.734 62.100 0.128 0.000 1.008 145 T CB 2.265 71.140 68.868 0.013 0.000 1.259 145 T HN 0.540 nan 8.240 nan 0.000 0.520 146 G N -1.154 107.695 108.800 0.082 0.000 3.021 146 G HA2 0.686 4.646 3.960 -0.000 0.000 0.290 146 G HA3 0.686 4.646 3.960 -0.000 0.000 0.290 146 G C -0.423 174.467 174.900 -0.016 0.000 1.291 146 G CA -0.714 44.387 45.100 0.001 0.000 0.834 146 G HN 0.962 nan 8.290 nan 0.000 0.564 147 R N -1.488 118.993 120.500 -0.031 0.000 3.853 147 R HA -0.181 4.159 4.340 -0.000 0.000 0.440 147 R C -0.335 175.951 176.300 -0.023 0.000 0.241 147 R CA 1.762 57.846 56.100 -0.025 0.000 1.395 147 R CB -1.144 29.143 30.300 -0.021 0.000 0.984 147 R HN 0.509 nan 8.270 nan 0.000 0.570 148 D N 0.479 120.867 120.400 -0.020 0.000 2.670 148 D HA 0.243 4.883 4.640 -0.000 0.000 0.255 148 D C 0.975 177.259 176.300 -0.026 0.000 1.286 148 D CA 0.904 54.890 54.000 -0.024 0.000 0.830 148 D CB 0.732 41.520 40.800 -0.020 0.000 1.065 148 D HN 0.698 nan 8.370 nan 0.000 0.486 149 G N 1.043 109.828 108.800 -0.024 0.000 2.507 149 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.240 149 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.240 149 G C 1.104 175.995 174.900 -0.016 0.000 1.119 149 G CA 0.634 45.720 45.100 -0.024 0.000 0.664 149 G HN 0.792 nan 8.290 nan 0.000 0.516 150 G N 0.104 108.895 108.800 -0.014 0.000 2.660 150 G HA2 0.128 4.088 3.960 -0.000 0.000 0.321 150 G HA3 0.128 4.088 3.960 -0.000 0.000 0.321 150 G C 1.545 176.441 174.900 -0.006 0.000 1.246 150 G CA 2.093 47.188 45.100 -0.009 0.000 1.000 150 G HN 2.227 nan 8.290 nan 0.000 0.550 154 S N 0.290 115.992 115.700 0.003 0.000 2.486 154 S HA 0.193 4.663 4.470 -0.000 0.000 0.220 154 S C 1.449 176.060 174.600 0.018 0.000 1.011 154 S CA 0.822 59.025 58.200 0.006 0.000 0.921 154 S CB -0.569 62.633 63.200 0.004 0.000 0.785 154 S HN 0.416 nan 8.310 nan 0.000 0.517 155 L N 0.971 122.215 121.223 0.036 0.000 2.552 155 L HA 0.297 4.636 4.340 -0.000 0.000 0.227 155 L C 0.263 177.206 176.870 0.121 0.000 1.146 155 L CA 0.115 54.998 54.840 0.072 0.000 0.858 155 L CB -0.653 41.458 42.059 0.086 0.000 0.969 155 L HN 0.233 nan 8.230 nan 0.000 0.451 156 L N 0.885 122.159 121.223 0.085 0.000 2.371 156 L HA 0.258 4.598 4.340 -0.000 0.000 0.272 156 L C 0.045 176.921 176.870 0.010 0.000 1.124 156 L CA -0.135 54.766 54.840 0.102 0.000 0.816 156 L CB 0.906 43.001 42.059 0.059 0.000 1.129 156 L HN 0.021 nan 8.230 nan 0.000 0.448 157 L N 3.902 125.097 121.223 -0.047 0.000 2.387 157 L HA 0.352 4.692 4.340 -0.000 0.000 0.266 157 L C -1.129 175.717 176.870 -0.041 0.000 1.059 157 L CA -1.637 53.136 54.840 -0.111 0.000 0.801 157 L CB 0.907 42.805 42.059 -0.268 0.000 1.223 157 L HN 0.445 nan 8.230 nan 0.000 0.456 158 P HA -0.184 nan 4.420 nan 0.000 0.218 158 P C 0.684 177.985 177.300 0.001 0.000 1.146 158 P CA 1.436 64.529 63.100 -0.012 0.000 0.813 158 P CB 0.283 31.973 31.700 -0.017 0.000 0.778 159 E N -0.860 119.337 120.200 -0.004 0.000 2.452 159 E HA 0.021 4.371 4.350 -0.000 0.000 0.197 159 E C 0.183 176.798 176.600 0.026 0.000 1.022 159 E CA -0.055 56.350 56.400 0.009 0.000 0.890 159 E CB 0.095 29.796 29.700 0.002 0.000 0.918 159 E HN 0.339 nan 8.360 nan 0.000 0.496 160 D N 0.569 120.992 120.400 0.039 0.000 2.371 160 D HA 0.148 4.788 4.640 -0.000 0.000 0.242 160 D C -0.177 176.149 176.300 0.042 0.000 1.218 160 D CA 0.097 54.131 54.000 0.057 0.000 0.945 160 D CB 1.539 42.402 40.800 0.105 0.000 1.137 160 D HN -0.257 nan 8.370 nan 0.000 0.464 161 V N 0.539 120.471 119.914 0.030 0.000 2.686 161 V HA 0.252 4.372 4.120 -0.000 0.000 0.306 161 V C -0.156 175.932 176.094 -0.009 0.000 1.065 161 V CA -0.810 61.513 62.300 0.039 0.000 0.894 161 V CB 2.010 33.865 31.823 0.052 0.000 1.004 161 V HN 0.407 nan 8.190 nan 0.000 0.424 162 E N 3.885 124.058 120.200 -0.044 0.000 2.166 162 E HA 0.618 4.968 4.350 -0.000 0.000 0.275 162 E C -1.373 175.106 176.600 -0.201 0.000 0.941 162 E CA -0.706 55.620 56.400 -0.124 0.000 0.784 162 E CB 1.675 31.288 29.700 -0.144 0.000 1.115 162 E HN 0.672 nan 8.360 nan 0.000 0.399 163 I N 4.960 125.440 120.570 -0.149 0.000 2.428 163 I HA 0.312 4.482 4.170 -0.000 0.000 0.279 163 I C 0.030 176.085 176.117 -0.102 0.000 1.040 163 I CA -0.431 60.794 61.300 -0.125 0.000 1.171 163 I CB 0.944 38.906 38.000 -0.063 0.000 1.312 163 I HN 0.220 nan 8.210 nan 0.000 0.470 164 R N 6.047 126.460 120.500 -0.145 0.000 2.215 164 R HA 0.484 4.824 4.340 -0.000 0.000 0.336 164 R C -0.881 175.401 176.300 -0.029 0.000 0.996 164 R CA -0.579 55.475 56.100 -0.076 0.000 0.847 164 R CB 1.230 31.455 30.300 -0.124 0.000 1.127 164 R HN 0.360 nan 8.270 nan 0.000 0.465 165 V N 7.447 127.379 119.914 0.029 0.000 2.529 165 V HA 0.089 4.209 4.120 -0.000 0.000 0.292 165 V C -1.567 174.520 176.094 -0.012 0.000 1.028 165 V CA -1.014 61.295 62.300 0.015 0.000 1.074 165 V CB 1.000 32.818 31.823 -0.008 0.000 0.958 165 V HN 0.777 nan 8.190 nan 0.000 0.481 166 P HA 0.125 nan 4.420 nan 0.000 0.235 166 P C -0.238 177.053 177.300 -0.016 0.000 1.765 166 P CA 0.555 63.650 63.100 -0.009 0.000 1.034 166 P CB 0.371 32.072 31.700 0.003 0.000 1.984 167 S N 1.029 116.713 115.700 -0.027 0.000 2.567 167 S HA 0.380 4.850 4.470 -0.000 0.000 0.270 167 S C 0.158 174.735 174.600 -0.039 0.000 1.152 167 S CA -0.686 57.495 58.200 -0.033 0.000 0.835 167 S CB 1.426 64.600 63.200 -0.044 0.000 1.115 167 S HN 0.068 nan 8.310 nan 0.000 0.459 168 K N 1.301 121.680 120.400 -0.035 0.000 2.373 168 K HA 0.364 4.684 4.320 -0.000 0.000 0.200 168 K C -0.204 176.372 176.600 -0.040 0.000 1.054 168 K CA -0.050 56.217 56.287 -0.034 0.000 1.065 168 K CB 0.270 32.756 32.500 -0.023 0.000 0.886 168 K HN 0.452 nan 8.250 nan 0.000 0.546 169 I N 2.293 122.835 120.570 -0.046 0.000 2.322 169 I HA 0.031 4.201 4.170 -0.000 0.000 0.292 169 I C 1.353 177.429 176.117 -0.069 0.000 1.060 169 I CA 0.324 61.595 61.300 -0.049 0.000 1.309 169 I CB 0.616 38.590 38.000 -0.043 0.000 1.415 169 I HN 0.050 nan 8.210 nan 0.000 0.492 170 T N 5.390 119.906 114.554 -0.064 0.000 2.620 170 T HA -0.273 4.077 4.350 -0.000 0.000 0.267 170 T C 1.950 176.593 174.700 -0.095 0.000 1.044 170 T CA 2.365 64.418 62.100 -0.079 0.000 1.161 170 T CB 0.055 68.890 68.868 -0.054 0.000 0.862 170 T HN 0.770 nan 8.240 nan 0.000 0.438 171 A N 1.955 124.729 122.820 -0.076 0.000 1.883 171 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 171 A C 2.398 179.924 177.584 -0.096 0.000 1.186 171 A CA 1.372 53.361 52.037 -0.079 0.000 0.624 171 A CB -0.411 18.550 19.000 -0.065 0.000 0.822 171 A HN 0.286 nan 8.150 nan 0.000 0.444 172 R N -0.239 120.206 120.500 -0.092 0.000 2.096 172 R HA -0.043 4.297 4.340 -0.000 0.000 0.235 172 R C 1.989 178.214 176.300 -0.125 0.000 1.127 172 R CA 1.407 57.451 56.100 -0.094 0.000 0.968 172 R CB -0.935 29.322 30.300 -0.071 0.000 0.861 172 R HN 0.676 nan 8.270 nan 0.000 0.440 173 I N 1.155 121.622 120.570 -0.172 0.000 2.179 173 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 173 I C 2.505 178.349 176.117 -0.455 0.000 1.088 173 I CA 1.330 62.440 61.300 -0.317 0.000 1.357 173 I CB -0.396 37.402 38.000 -0.337 0.000 1.051 173 I HN 0.156 nan 8.210 nan 0.000 0.409 174 Q N 0.701 120.326 119.800 -0.292 0.000 2.077 174 Q HA -0.273 4.067 4.340 -0.000 0.000 0.206 174 Q C 2.155 178.101 176.000 -0.089 0.000 0.989 174 Q CA 1.938 57.639 55.803 -0.171 0.000 0.853 174 Q CB -0.141 28.540 28.738 -0.095 0.000 0.907 174 Q HN 0.519 nan 8.270 nan 0.000 0.418 175 E N -0.459 119.686 120.200 -0.092 0.000 2.077 175 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 175 E C 1.963 178.547 176.600 -0.026 0.000 0.989 175 E CA 1.414 57.778 56.400 -0.059 0.000 0.800 175 E CB 0.082 29.736 29.700 -0.077 0.000 0.746 175 E HN 0.134 nan 8.360 nan 0.000 0.452 176 V N 0.545 120.440 119.914 -0.032 0.000 2.591 176 V HA -0.197 3.923 4.120 -0.000 0.000 0.249 176 V C 1.862 178.018 176.094 0.104 0.000 1.053 176 V CA 1.539 63.853 62.300 0.022 0.000 1.068 176 V CB -0.582 31.248 31.823 0.012 0.000 0.689 176 V HN 0.357 nan 8.190 nan 0.000 0.462 177 H N -0.746 118.297 119.070 -0.045 0.000 2.321 177 H HA -0.188 4.368 4.556 -0.000 0.000 0.300 177 H C 2.285 177.566 175.328 -0.080 0.000 1.087 177 H CA 1.599 57.612 56.048 -0.058 0.000 1.319 177 H CB 0.111 29.839 29.762 -0.057 0.000 1.379 177 H HN 0.294 nan 8.280 nan 0.000 0.501 178 L N 0.924 122.172 121.223 0.041 0.000 2.012 178 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 178 L C 2.299 179.041 176.870 -0.213 0.000 1.073 178 L CA 1.202 55.974 54.840 -0.113 0.000 0.748 178 L CB -0.677 41.328 42.059 -0.091 0.000 0.891 178 L HN 0.195 nan 8.230 nan 0.000 0.431 179 L N -0.159 121.041 121.223 -0.038 0.000 2.042 179 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 179 L C 2.459 179.363 176.870 0.056 0.000 1.076 179 L CA 2.153 57.026 54.840 0.056 0.000 0.749 179 L CB -1.104 41.001 42.059 0.076 0.000 0.893 179 L HN 0.297 nan 8.230 nan 0.000 0.432 180 A N -0.561 122.276 122.820 0.029 0.000 1.930 180 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 180 A C 2.283 179.873 177.584 0.010 0.000 1.175 180 A CA 1.883 53.935 52.037 0.024 0.000 0.627 180 A CB -0.806 18.197 19.000 0.005 0.000 0.815 180 A HN 0.493 nan 8.150 nan 0.000 0.443 181 I N -1.096 119.456 120.570 -0.029 0.000 2.286 181 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 181 I C 2.344 178.539 176.117 0.130 0.000 1.115 181 I CA 1.501 62.809 61.300 0.014 0.000 1.392 181 I CB -0.409 37.581 38.000 -0.017 0.000 1.065 181 I HN 0.474 nan 8.210 nan 0.000 0.418 182 H N -0.991 118.140 119.070 0.101 0.000 2.387 182 H HA -0.174 4.382 4.556 -0.000 0.000 0.299 182 H C 2.442 177.812 175.328 0.070 0.000 1.090 182 H CA 1.427 57.525 56.048 0.083 0.000 1.332 182 H CB -0.047 29.764 29.762 0.082 0.000 1.386 182 H HN 0.410 nan 8.280 nan 0.000 0.516 183 C N 0.474 119.884 119.300 0.184 0.000 2.425 183 C HA -0.114 4.346 4.460 -0.000 0.000 0.277 183 C C 2.703 177.756 174.990 0.106 0.000 1.280 183 C CA 0.518 59.606 59.018 0.117 0.000 1.744 183 C CB -0.910 26.881 27.740 0.085 0.000 1.989 183 C HN 0.480 nan 8.230 nan 0.000 0.491 184 L N 0.052 121.344 121.223 0.116 0.000 1.994 184 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 184 L C 2.767 179.745 176.870 0.181 0.000 1.071 184 L CA 1.570 56.490 54.840 0.133 0.000 0.745 184 L CB -0.848 41.280 42.059 0.115 0.000 0.892 184 L HN 0.399 nan 8.230 nan 0.000 0.431 185 C N -0.219 119.212 119.300 0.219 0.000 2.413 185 C HA -0.221 4.239 4.460 -0.000 0.000 0.276 185 C C 2.518 177.554 174.990 0.078 0.000 1.248 185 C CA 1.210 60.301 59.018 0.121 0.000 1.742 185 C CB -0.841 26.936 27.740 0.063 0.000 2.017 185 C HN 0.595 nan 8.230 nan 0.000 0.481 186 D N 0.228 120.680 120.400 0.086 0.000 2.117 186 D HA -0.089 4.551 4.640 -0.000 0.000 0.198 186 D C 1.973 178.306 176.300 0.055 0.000 0.982 186 D CA 1.054 55.092 54.000 0.063 0.000 0.828 186 D CB -0.125 40.712 40.800 0.061 0.000 0.967 186 D HN 0.418 nan 8.370 nan 0.000 0.464 187 L N -0.036 121.219 121.223 0.054 0.000 2.156 187 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 187 L C 2.388 179.268 176.870 0.016 0.000 1.095 187 L CA 0.370 55.230 54.840 0.033 0.000 0.770 187 L CB -0.268 41.810 42.059 0.032 0.000 0.914 187 L HN 0.151 nan 8.230 nan 0.000 0.439 188 I N 0.072 120.661 120.570 0.031 0.000 2.127 188 I HA -0.326 3.844 4.170 -0.000 0.000 0.241 188 I C 2.142 178.233 176.117 -0.044 0.000 1.075 188 I CA 1.438 62.737 61.300 -0.001 0.000 1.334 188 I CB -0.360 37.661 38.000 0.035 0.000 1.040 188 I HN 0.253 nan 8.210 nan 0.000 0.405 189 D N 0.309 120.732 120.400 0.037 0.000 2.123 189 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 189 D C 2.257 178.601 176.300 0.074 0.000 0.992 189 D CA 1.125 55.211 54.000 0.143 0.000 0.833 189 D CB -0.306 40.617 40.800 0.206 0.000 0.954 189 D HN 0.195 nan 8.370 nan 0.000 0.455 190 R N 0.080 120.603 120.500 0.039 0.000 2.096 190 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 190 R C 2.041 178.324 176.300 -0.029 0.000 1.127 190 R CA 1.061 57.175 56.100 0.022 0.000 0.968 190 R CB 0.156 30.469 30.300 0.021 0.000 0.861 190 R HN 0.124 nan 8.270 nan 0.000 0.440 191 Q N 0.047 119.806 119.800 -0.068 0.000 2.123 191 Q HA -0.058 4.282 4.340 -0.000 0.000 0.199 191 Q C 2.109 177.994 176.000 -0.190 0.000 0.966 191 Q CA 1.096 56.839 55.803 -0.100 0.000 0.845 191 Q CB 0.096 28.785 28.738 -0.082 0.000 0.907 191 Q HN 0.397 nan 8.270 nan 0.000 0.439 192 L N -1.628 119.378 121.223 -0.362 0.000 2.249 192 L HA 0.049 4.389 4.340 -0.000 0.000 0.207 192 L C 1.040 177.432 176.870 -0.796 0.000 1.090 192 L CA 0.678 55.096 54.840 -0.703 0.000 0.802 192 L CB 0.024 41.403 42.059 -1.132 0.000 0.947 192 L HN 0.100 nan 8.230 nan 0.000 0.453 193 F N -0.815 119.127 119.950 -0.013 0.000 2.798 193 F HA 0.473 5.000 4.527 -0.000 0.000 0.328 193 F C 1.272 177.066 175.800 -0.011 0.000 1.098 193 F CA -0.072 57.920 58.000 -0.014 0.000 1.172 193 F CB 0.228 39.217 39.000 -0.019 0.000 1.072 193 F HN 0.028 nan 8.300 nan 0.000 0.555 194 G N 0.000 108.850 108.800 0.084 0.000 5.446 194 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 194 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 194 G CA 0.000 45.133 45.100 0.055 0.000 0.502 194 G HN 0.000 nan 8.290 nan 0.000 0.925