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 1uky_1_A DATA FIRST_RESID 9 DATA SEQUENCE PAFSPDQVSV IFVLGGPGAG KGTQCEKLVK DYSFVHLSAG DLLRAEQGRA DATA SEQUENCE GSQYGELIKN CIKEGQIVPQ EITLALLRNA ISDNVKANKH KFLIDGFPRK DATA SEQUENCE MDQAISFERD IVESKFILFF DcPEDIMLER LLERGKTSGR SDDNIESIKK DATA SEQUENCE RFNTFKETSM PVIEYFETKS KVVRVRcDRS VEDVYKDVQD AIRDSL 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.226 177.300 -0.123 0.000 1.155 9 P CA 0.000 63.076 63.100 -0.041 0.000 0.800 9 P CB 0.000 31.712 31.700 0.020 0.000 0.726 10 A N 0.476 123.160 122.820 -0.226 0.000 2.121 10 A HA 0.267 4.587 4.320 0.000 0.000 0.218 10 A C 0.205 177.327 177.584 -0.769 0.000 1.154 10 A CA 1.246 52.965 52.037 -0.530 0.000 0.679 10 A CB -0.515 18.047 19.000 -0.729 0.000 0.795 10 A HN 0.361 nan 8.150 nan 0.000 0.458 11 F N -2.302 117.629 119.950 -0.032 0.000 2.599 11 F HA 0.513 5.039 4.527 -0.001 0.000 0.311 11 F C 0.369 176.174 175.800 0.009 0.000 1.076 11 F CA -0.839 57.159 58.000 -0.003 0.000 0.937 11 F CB 1.594 40.603 39.000 0.014 0.000 1.282 11 F HN -0.164 nan 8.300 nan 0.000 0.460 12 S N 2.746 118.571 115.700 0.209 0.000 2.565 12 S HA 0.285 4.755 4.470 0.000 0.000 0.274 12 S C -1.426 173.258 174.600 0.140 0.000 1.309 12 S CA -1.574 56.704 58.200 0.130 0.000 1.043 12 S CB 0.933 64.183 63.200 0.083 0.000 0.939 12 S HN 0.427 nan 8.310 nan 0.000 0.504 13 P HA -0.182 nan 4.420 nan 0.000 0.219 13 P C 0.610 177.953 177.300 0.071 0.000 1.144 13 P CA 1.205 64.360 63.100 0.091 0.000 0.806 13 P CB -0.123 31.625 31.700 0.080 0.000 0.771 14 D N 0.671 121.105 120.400 0.056 0.000 2.127 14 D HA -0.211 4.429 4.640 0.000 0.000 0.206 14 D C 2.027 178.333 176.300 0.009 0.000 0.989 14 D CA 1.067 55.083 54.000 0.026 0.000 0.877 14 D CB -0.877 39.932 40.800 0.014 0.000 1.042 14 D HN 0.134 nan 8.370 nan 0.000 0.455 15 Q N -0.018 119.779 119.800 -0.004 0.000 2.084 15 Q HA -0.170 4.170 4.340 0.000 0.000 0.215 15 Q C 0.312 176.320 176.000 0.014 0.000 1.020 15 Q CA 1.337 57.105 55.803 -0.059 0.000 0.887 15 Q CB 0.025 28.846 28.738 0.140 0.000 0.975 15 Q HN 0.126 nan 8.270 nan 0.000 0.413 16 V N 0.684 120.636 119.914 0.063 0.000 2.376 16 V HA 0.245 4.365 4.120 0.000 0.000 0.287 16 V C -0.876 175.295 176.094 0.129 0.000 1.015 16 V CA -0.510 61.848 62.300 0.097 0.000 0.834 16 V CB 1.891 33.587 31.823 -0.212 0.000 1.001 16 V HN 0.048 nan 8.190 nan 0.000 0.428 17 S N 4.356 120.152 115.700 0.159 0.000 2.452 17 S HA 0.596 5.066 4.470 0.000 0.000 0.284 17 S C -0.243 174.429 174.600 0.121 0.000 1.171 17 S CA -0.464 57.805 58.200 0.114 0.000 1.064 17 S CB 1.454 64.728 63.200 0.123 0.000 0.967 17 S HN 0.442 nan 8.310 nan 0.000 0.484 18 V N 5.147 125.055 119.914 -0.010 0.000 2.448 18 V HA 0.485 4.605 4.120 0.000 0.000 0.295 18 V C -0.409 175.403 176.094 -0.470 0.000 1.025 18 V CA -0.600 61.612 62.300 -0.145 0.000 0.859 18 V CB 1.498 33.241 31.823 -0.134 0.000 0.988 18 V HN 0.788 nan 8.190 nan 0.000 0.431 19 I N 5.069 125.324 120.570 -0.525 0.000 2.389 19 I HA 0.441 4.611 4.170 0.000 0.000 0.288 19 I C -0.817 174.989 176.117 -0.519 0.000 0.999 19 I CA -0.365 60.473 61.300 -0.770 0.000 1.129 19 I CB 1.464 38.893 38.000 -0.950 0.000 1.288 19 I HN 0.372 nan 8.210 nan 0.000 0.444 20 F N 5.857 125.580 119.950 -0.378 0.000 2.427 20 F HA 0.300 4.828 4.527 0.002 0.000 0.352 20 F C 0.367 176.053 175.800 -0.191 0.000 1.100 20 F CA -0.717 57.132 58.000 -0.251 0.000 1.191 20 F CB 0.901 39.733 39.000 -0.280 0.000 1.128 20 F HN 0.004 nan 8.300 nan 0.000 0.533 21 V N 6.016 125.999 119.914 0.115 0.000 2.313 21 V HA 0.397 4.517 4.120 0.000 0.000 0.278 21 V C 0.027 176.227 176.094 0.177 0.000 1.017 21 V CA -0.542 61.818 62.300 0.100 0.000 0.823 21 V CB 0.921 32.809 31.823 0.108 0.000 1.010 21 V HN 0.563 nan 8.190 nan 0.000 0.443 22 L N 3.724 125.073 121.223 0.210 0.000 2.304 22 L HA 1.072 5.412 4.340 0.000 0.000 0.268 22 L C 0.552 177.620 176.870 0.329 0.000 1.010 22 L CA -0.540 54.478 54.840 0.297 0.000 0.813 22 L CB 2.220 44.497 42.059 0.363 0.000 1.315 22 L HN 0.785 nan 8.230 nan 0.000 0.445 23 G N -0.537 108.453 108.800 0.316 0.000 2.345 23 G HA2 0.343 4.304 3.960 0.000 0.000 0.310 23 G HA3 0.343 4.304 3.960 0.000 0.000 0.310 23 G C -0.845 173.842 174.900 -0.355 0.000 1.476 23 G CA -0.413 44.705 45.100 0.030 0.000 0.978 23 G HN 0.872 nan 8.290 nan 0.000 0.656 24 G N -0.077 108.188 108.800 -0.891 0.000 2.651 24 G HA2 0.686 4.646 3.960 0.000 0.000 0.260 24 G HA3 0.686 4.646 3.960 0.000 0.000 0.260 24 G C -2.087 172.550 174.900 -0.438 0.000 1.216 24 G CA -0.805 43.513 45.100 -1.303 0.000 0.913 24 G HN 0.601 nan 8.290 nan 0.000 0.535 25 P HA 0.157 nan 4.420 nan 0.000 0.267 25 P C 0.710 177.979 177.300 -0.052 0.000 1.205 25 P CA 1.208 64.242 63.100 -0.111 0.000 0.765 25 P CB 0.932 32.556 31.700 -0.126 0.000 0.828 26 G N 2.944 111.702 108.800 -0.071 0.000 2.143 26 G HA2 -0.271 3.689 3.960 0.000 0.000 0.249 26 G HA3 -0.271 3.689 3.960 0.000 0.000 0.249 26 G C 0.900 175.750 174.900 -0.083 0.000 0.981 26 G CA 0.225 45.292 45.100 -0.055 0.000 0.665 26 G HN 0.717 nan 8.290 nan 0.000 0.528 27 A N -0.471 122.270 122.820 -0.131 0.000 2.169 27 A HA 0.569 4.889 4.320 0.000 0.000 0.212 27 A C 2.416 179.828 177.584 -0.287 0.000 1.153 27 A CA 1.973 53.909 52.037 -0.168 0.000 0.756 27 A CB -0.226 18.675 19.000 -0.164 0.000 0.813 27 A HN 2.444 nan 8.150 nan 0.000 0.471 28 G N -0.795 107.820 108.800 -0.309 0.000 2.148 28 G HA2 -0.189 3.771 3.960 0.000 0.000 0.157 28 G HA3 -0.189 3.771 3.960 0.000 0.000 0.157 28 G C 0.794 175.369 174.900 -0.542 0.000 1.012 28 G CA 0.439 45.295 45.100 -0.408 0.000 0.677 28 G HN 0.437 nan 8.290 nan 0.000 0.506 29 K N 0.200 120.364 120.400 -0.394 0.000 2.002 29 K HA 0.011 4.331 4.320 0.000 0.000 0.209 29 K C 2.775 179.287 176.600 -0.146 0.000 1.048 29 K CA 1.421 57.571 56.287 -0.228 0.000 0.930 29 K CB -0.358 32.135 32.500 -0.012 0.000 0.714 29 K HN 0.360 nan 8.250 nan 0.000 0.438 30 G N 0.869 109.618 108.800 -0.084 0.000 2.446 30 G HA2 -0.268 3.693 3.960 0.000 0.000 0.217 30 G HA3 -0.268 3.693 3.960 0.000 0.000 0.217 30 G C 1.531 176.383 174.900 -0.080 0.000 1.168 30 G CA 1.472 46.561 45.100 -0.018 0.000 0.771 30 G HN 0.224 nan 8.290 nan 0.000 0.551 31 T N 0.753 115.232 114.554 -0.126 0.000 2.684 31 T HA -0.123 4.227 4.350 0.000 0.000 0.267 31 T C 2.505 177.117 174.700 -0.145 0.000 1.036 31 T CA 1.493 63.514 62.100 -0.132 0.000 1.148 31 T CB -0.162 68.617 68.868 -0.149 0.000 0.863 31 T HN 0.148 nan 8.240 nan 0.000 0.436 32 Q N 0.133 119.827 119.800 -0.177 0.000 2.123 32 Q HA 0.008 4.348 4.340 0.000 0.000 0.199 32 Q C 2.722 178.708 176.000 -0.024 0.000 0.966 32 Q CA 0.805 56.573 55.803 -0.059 0.000 0.845 32 Q CB -0.948 27.773 28.738 -0.027 0.000 0.907 32 Q HN 0.549 nan 8.270 nan 0.000 0.439 33 C N 1.131 120.340 119.300 -0.152 0.000 2.440 33 C HA -0.067 4.393 4.460 0.000 0.000 0.278 33 C C 2.433 177.289 174.990 -0.223 0.000 1.295 33 C CA 0.391 59.221 59.018 -0.313 0.000 1.738 33 C CB -0.462 26.756 27.740 -0.871 0.000 1.987 33 C HN 0.472 nan 8.230 nan 0.000 0.492 34 E N 1.056 121.165 120.200 -0.152 0.000 2.204 34 E HA -0.122 4.228 4.350 0.000 0.000 0.194 34 E C 2.088 178.668 176.600 -0.034 0.000 0.989 34 E CA 0.972 57.355 56.400 -0.027 0.000 0.824 34 E CB -0.229 29.469 29.700 -0.003 0.000 0.756 34 E HN 0.652 nan 8.360 nan 0.000 0.477 35 K N 0.305 120.648 120.400 -0.095 0.000 2.031 35 K HA 0.011 4.331 4.320 0.000 0.000 0.205 35 K C 2.370 178.983 176.600 0.022 0.000 1.049 35 K CA 0.568 56.740 56.287 -0.191 0.000 0.939 35 K CB -0.145 32.000 32.500 -0.593 0.000 0.717 35 K HN 0.036 nan 8.250 nan 0.000 0.438 36 L N 1.249 122.597 121.223 0.209 0.000 2.081 36 L HA -0.192 4.148 4.340 0.000 0.000 0.212 36 L C 2.330 179.439 176.870 0.400 0.000 1.080 36 L CA 1.067 56.169 54.840 0.438 0.000 0.754 36 L CB -0.763 41.482 42.059 0.310 0.000 0.893 36 L HN 0.119 nan 8.230 nan 0.000 0.433 37 V N -3.632 116.425 119.914 0.238 0.000 3.241 37 V HA -0.161 3.959 4.120 0.000 0.000 0.269 37 V C 2.091 178.275 176.094 0.150 0.000 1.151 37 V CA 1.224 63.654 62.300 0.217 0.000 1.158 37 V CB -0.752 31.173 31.823 0.170 0.000 0.764 37 V HN 0.398 nan 8.190 nan 0.000 0.508 38 K N 0.264 120.741 120.400 0.127 0.000 2.116 38 K HA -0.003 4.317 4.320 0.000 0.000 0.203 38 K C 1.546 178.180 176.600 0.058 0.000 1.052 38 K CA 1.401 57.728 56.287 0.067 0.000 0.952 38 K CB -0.066 32.452 32.500 0.030 0.000 0.729 38 K HN 0.448 nan 8.250 nan 0.000 0.446 39 D N -1.144 119.327 120.400 0.118 0.000 2.366 39 D HA 0.050 4.690 4.640 0.000 0.000 0.205 39 D C -0.151 175.957 176.300 -0.320 0.000 1.022 39 D CA 0.653 54.611 54.000 -0.069 0.000 0.868 39 D CB 0.448 41.255 40.800 0.011 0.000 0.953 39 D HN 0.033 nan 8.370 nan 0.000 0.514 40 Y N -0.326 119.989 120.300 0.024 0.000 2.633 40 Y HA 0.196 4.746 4.550 -0.000 0.000 0.339 40 Y C 1.236 177.001 175.900 -0.225 0.000 1.045 40 Y CA -1.098 56.920 58.100 -0.137 0.000 1.098 40 Y CB 1.343 39.723 38.460 -0.133 0.000 1.296 40 Y HN -0.299 nan 8.280 nan 0.000 0.494 41 S N -0.383 115.149 115.700 -0.280 0.000 2.710 41 S HA 0.238 4.708 4.470 0.000 0.000 0.224 41 S C -0.377 174.085 174.600 -0.231 0.000 0.948 41 S CA -0.212 57.846 58.200 -0.237 0.000 0.949 41 S CB -1.059 61.995 63.200 -0.244 0.000 0.778 41 S HN 0.303 nan 8.310 nan 0.000 0.498 42 F N 1.234 121.197 119.950 0.023 0.000 2.382 42 F HA 0.505 5.030 4.527 -0.002 0.000 0.331 42 F C 0.480 176.253 175.800 -0.045 0.000 1.121 42 F CA -1.247 56.721 58.000 -0.053 0.000 1.183 42 F CB 0.787 39.779 39.000 -0.013 0.000 1.207 42 F HN -0.114 nan 8.300 nan 0.000 0.555 43 V N 2.121 122.096 119.914 0.102 0.000 2.472 43 V HA 0.184 4.304 4.120 0.000 0.000 0.290 43 V C -0.236 176.010 176.094 0.253 0.000 1.037 43 V CA -0.750 61.614 62.300 0.108 0.000 0.908 43 V CB 1.316 33.132 31.823 -0.013 0.000 0.985 43 V HN 0.726 nan 8.190 nan 0.000 0.454 44 H N 5.419 124.567 119.070 0.130 0.000 2.519 44 H HA 0.505 5.061 4.556 0.000 0.000 0.316 44 H C -1.651 173.744 175.328 0.112 0.000 1.065 44 H CA -0.992 55.124 56.048 0.113 0.000 1.264 44 H CB 1.341 31.155 29.762 0.086 0.000 1.413 44 H HN 0.340 nan 8.280 nan 0.000 0.465 45 L N 4.411 125.647 121.223 0.021 0.000 2.325 45 L HA 0.172 4.512 4.340 0.000 0.000 0.281 45 L C -0.001 176.781 176.870 -0.147 0.000 1.004 45 L CA -0.194 54.588 54.840 -0.096 0.000 0.823 45 L CB 1.466 43.535 42.059 0.017 0.000 1.236 45 L HN 0.551 nan 8.230 nan 0.000 0.415 46 S N 2.098 117.656 115.700 -0.237 0.000 2.442 46 S HA 0.632 5.102 4.470 0.000 0.000 0.297 46 S C 1.144 175.724 174.600 -0.034 0.000 1.131 46 S CA 0.022 58.174 58.200 -0.079 0.000 1.092 46 S CB 1.376 64.522 63.200 -0.090 0.000 0.998 46 S HN 0.730 nan 8.310 nan 0.000 0.478 47 A N 4.807 127.642 122.820 0.024 0.000 1.898 47 A HA 0.152 4.472 4.320 0.000 0.000 0.216 47 A C 2.063 179.661 177.584 0.023 0.000 1.181 47 A CA 1.608 53.662 52.037 0.029 0.000 0.620 47 A CB -1.396 17.677 19.000 0.121 0.000 0.819 47 A HN 1.060 nan 8.150 nan 0.000 0.442 48 G N -0.499 108.318 108.800 0.027 0.000 2.443 48 G HA2 -0.174 3.786 3.960 0.000 0.000 0.219 48 G HA3 -0.174 3.786 3.960 0.000 0.000 0.219 48 G C 1.096 175.995 174.900 -0.003 0.000 1.131 48 G CA 1.165 46.273 45.100 0.014 0.000 0.775 48 G HN 0.435 nan 8.290 nan 0.000 0.547 49 D N 0.525 120.916 120.400 -0.015 0.000 2.123 49 D HA -0.024 4.616 4.640 0.000 0.000 0.200 49 D C 2.663 178.947 176.300 -0.026 0.000 0.976 49 D CA 0.335 54.320 54.000 -0.026 0.000 0.831 49 D CB -0.237 40.533 40.800 -0.050 0.000 0.974 49 D HN 0.272 nan 8.370 nan 0.000 0.469 50 L N 0.171 121.374 121.223 -0.033 0.000 2.127 50 L HA -0.147 4.193 4.340 0.000 0.000 0.211 50 L C 2.429 179.287 176.870 -0.021 0.000 1.089 50 L CA 0.649 55.470 54.840 -0.031 0.000 0.757 50 L CB -0.291 41.742 42.059 -0.044 0.000 0.899 50 L HN 0.060 nan 8.230 nan 0.000 0.434 51 L N -0.881 120.332 121.223 -0.015 0.000 2.072 51 L HA -0.126 4.214 4.340 0.000 0.000 0.205 51 L C 2.760 179.629 176.870 -0.003 0.000 1.079 51 L CA 1.067 55.900 54.840 -0.012 0.000 0.752 51 L CB -0.373 41.683 42.059 -0.006 0.000 0.906 51 L HN 0.131 nan 8.230 nan 0.000 0.436 52 R N -0.194 120.304 120.500 -0.002 0.000 2.148 52 R HA -0.092 4.248 4.340 0.000 0.000 0.227 52 R C 2.307 178.609 176.300 0.004 0.000 1.103 52 R CA 1.084 57.185 56.100 0.001 0.000 0.983 52 R CB -0.316 29.983 30.300 -0.002 0.000 0.874 52 R HN 0.349 nan 8.270 nan 0.000 0.451 53 A N 0.851 123.671 122.820 0.001 0.000 1.898 53 A HA -0.157 4.163 4.320 0.000 0.000 0.214 53 A C 1.996 179.588 177.584 0.014 0.000 1.183 53 A CA 1.243 53.282 52.037 0.004 0.000 0.622 53 A CB -0.196 18.802 19.000 -0.003 0.000 0.824 53 A HN 0.194 nan 8.150 nan 0.000 0.444 54 E N 0.220 120.430 120.200 0.017 0.000 2.106 54 E HA -0.238 4.113 4.350 0.000 0.000 0.192 54 E C 2.113 178.745 176.600 0.053 0.000 0.984 54 E CA 1.724 58.147 56.400 0.038 0.000 0.806 54 E CB -0.404 29.315 29.700 0.033 0.000 0.750 54 E HN 0.683 nan 8.360 nan 0.000 0.458 55 Q N -0.669 119.156 119.800 0.041 0.000 2.135 55 Q HA -0.110 4.230 4.340 0.000 0.000 0.204 55 Q C 1.588 177.610 176.000 0.036 0.000 0.981 55 Q CA 1.677 57.507 55.803 0.045 0.000 0.856 55 Q CB -0.375 28.381 28.738 0.030 0.000 0.902 55 Q HN 0.368 nan 8.270 nan 0.000 0.425 56 G N 0.273 109.088 108.800 0.025 0.000 3.088 56 G HA2 0.025 3.985 3.960 0.000 0.000 0.217 56 G HA3 0.025 3.985 3.960 0.000 0.000 0.217 56 G C 0.266 175.178 174.900 0.019 0.000 1.159 56 G CA -0.554 44.558 45.100 0.019 0.000 0.760 56 G HN 0.136 nan 8.290 nan 0.000 0.550 57 R N 1.269 121.785 120.500 0.026 0.000 2.370 57 R HA 0.446 4.786 4.340 0.000 0.000 0.309 57 R C 0.440 176.752 176.300 0.021 0.000 1.059 57 R CA -0.320 55.794 56.100 0.024 0.000 0.981 57 R CB 0.403 30.723 30.300 0.033 0.000 0.972 57 R HN 0.062 nan 8.270 nan 0.000 0.437 58 A N 3.424 126.252 122.820 0.014 0.000 2.537 58 A HA 0.314 4.634 4.320 0.000 0.000 0.260 58 A C 1.246 178.834 177.584 0.007 0.000 1.082 58 A CA 0.820 52.861 52.037 0.008 0.000 0.765 58 A CB -0.326 18.677 19.000 0.006 0.000 1.019 58 A HN 1.119 nan 8.150 nan 0.000 0.507 59 G N 1.455 110.256 108.800 0.001 0.000 2.176 59 G HA2 -0.158 3.802 3.960 0.000 0.000 0.232 59 G HA3 -0.158 3.802 3.960 0.000 0.000 0.232 59 G C 0.548 175.441 174.900 -0.012 0.000 0.986 59 G CA 0.425 45.521 45.100 -0.007 0.000 0.643 59 G HN 1.710 nan 8.290 nan 0.000 0.522 60 S N -0.151 115.551 115.700 0.004 0.000 2.531 60 S HA 0.410 4.880 4.470 0.000 0.000 0.279 60 S C 1.412 175.982 174.600 -0.051 0.000 1.305 60 S CA 0.400 58.609 58.200 0.016 0.000 1.058 60 S CB 0.968 64.215 63.200 0.078 0.000 0.899 60 S HN 0.403 nan 8.310 nan 0.000 0.493 61 Q N 2.860 122.547 119.800 -0.188 0.000 2.451 61 Q HA 0.010 4.350 4.340 0.000 0.000 0.206 61 Q C 0.011 175.799 176.000 -0.354 0.000 0.947 61 Q CA 0.822 56.427 55.803 -0.331 0.000 0.937 61 Q CB 0.099 28.525 28.738 -0.520 0.000 1.025 61 Q HN 0.904 nan 8.270 nan 0.000 0.511 62 Y N -1.463 118.840 120.300 0.005 0.000 2.458 62 Y HA 0.217 4.768 4.550 0.001 0.000 0.256 62 Y C 2.001 177.904 175.900 0.005 0.000 1.159 62 Y CA -0.038 58.065 58.100 0.006 0.000 1.261 62 Y CB -0.061 38.404 38.460 0.008 0.000 1.119 62 Y HN 0.081 nan 8.280 nan 0.000 0.524 63 G N 0.448 109.325 108.800 0.128 0.000 2.529 63 G HA2 -0.263 3.697 3.960 0.000 0.000 0.219 63 G HA3 -0.263 3.697 3.960 0.000 0.000 0.219 63 G C 1.706 176.645 174.900 0.064 0.000 1.177 63 G CA 1.206 46.354 45.100 0.079 0.000 0.773 63 G HN 0.234 nan 8.290 nan 0.000 0.573 64 E N 0.007 120.239 120.200 0.053 0.000 2.047 64 E HA -0.029 4.321 4.350 0.000 0.000 0.191 64 E C 2.567 179.199 176.600 0.053 0.000 0.987 64 E CA 0.488 56.913 56.400 0.041 0.000 0.799 64 E CB -0.447 29.270 29.700 0.028 0.000 0.752 64 E HN 0.440 nan 8.360 nan 0.000 0.449 65 L N 0.811 122.083 121.223 0.081 0.000 1.990 65 L HA -0.213 4.127 4.340 0.000 0.000 0.213 65 L C 2.393 179.300 176.870 0.061 0.000 1.072 65 L CA 1.344 56.235 54.840 0.085 0.000 0.755 65 L CB -0.223 41.924 42.059 0.148 0.000 0.889 65 L HN 0.083 nan 8.230 nan 0.000 0.432 66 I N -0.336 120.273 120.570 0.065 0.000 2.179 66 I HA -0.335 3.835 4.170 0.000 0.000 0.242 66 I C 2.635 178.767 176.117 0.026 0.000 1.088 66 I CA 1.538 62.858 61.300 0.034 0.000 1.357 66 I CB -0.478 37.542 38.000 0.032 0.000 1.051 66 I HN 0.312 nan 8.210 nan 0.000 0.409 67 K N 1.098 121.516 120.400 0.030 0.000 2.074 67 K HA -0.263 4.057 4.320 0.000 0.000 0.209 67 K C 1.789 178.398 176.600 0.015 0.000 1.048 67 K CA 2.220 58.519 56.287 0.019 0.000 0.926 67 K CB -0.122 32.390 32.500 0.020 0.000 0.713 67 K HN 0.236 nan 8.250 nan 0.000 0.444 68 N N -0.344 118.367 118.700 0.019 0.000 2.290 68 N HA -0.048 4.692 4.740 0.000 0.000 0.179 68 N C 1.664 177.181 175.510 0.013 0.000 1.016 68 N CA 0.979 54.038 53.050 0.015 0.000 0.871 68 N CB 0.006 38.504 38.487 0.019 0.000 0.987 68 N HN 0.203 nan 8.380 nan 0.000 0.431 69 C N 0.202 119.511 119.300 0.015 0.000 2.432 69 C HA -0.027 4.433 4.460 0.000 0.000 0.277 69 C C 2.482 177.475 174.990 0.006 0.000 1.249 69 C CA 0.345 59.370 59.018 0.011 0.000 1.725 69 C CB -1.075 26.672 27.740 0.012 0.000 2.028 69 C HN 0.462 nan 8.230 nan 0.000 0.477 70 I N 0.587 121.160 120.570 0.004 0.000 2.163 70 I HA -0.252 3.919 4.170 0.000 0.000 0.243 70 I C 2.755 178.867 176.117 -0.009 0.000 1.085 70 I CA 1.551 62.849 61.300 -0.003 0.000 1.347 70 I CB -0.622 37.377 38.000 -0.002 0.000 1.044 70 I HN 0.365 nan 8.210 nan 0.000 0.408 71 K N 0.566 120.962 120.400 -0.006 0.000 2.074 71 K HA -0.219 4.102 4.320 0.000 0.000 0.209 71 K C 1.699 178.293 176.600 -0.011 0.000 1.048 71 K CA 1.481 57.762 56.287 -0.010 0.000 0.926 71 K CB 0.030 32.527 32.500 -0.004 0.000 0.713 71 K HN 0.237 nan 8.250 nan 0.000 0.444 72 E N -0.916 119.281 120.200 -0.005 0.000 2.479 72 E HA 0.033 4.383 4.350 0.000 0.000 0.193 72 E C 0.656 177.254 176.600 -0.004 0.000 1.049 72 E CA 0.531 56.929 56.400 -0.003 0.000 0.870 72 E CB 0.519 30.221 29.700 0.003 0.000 0.944 72 E HN 0.519 nan 8.360 nan 0.000 0.492 73 G N 2.295 111.090 108.800 -0.008 0.000 2.221 73 G HA2 -0.322 3.638 3.960 0.000 0.000 0.265 73 G HA3 -0.322 3.638 3.960 0.000 0.000 0.265 73 G C 0.077 174.984 174.900 0.012 0.000 1.041 73 G CA 0.475 45.572 45.100 -0.005 0.000 0.807 73 G HN 0.280 nan 8.290 nan 0.000 0.502 74 Q N -0.872 118.934 119.800 0.011 0.000 2.221 74 Q HA 0.574 4.915 4.340 0.000 0.000 0.242 74 Q C 0.593 176.602 176.000 0.015 0.000 0.940 74 Q CA -1.042 54.770 55.803 0.014 0.000 0.896 74 Q CB 1.252 29.997 28.738 0.011 0.000 1.226 74 Q HN 0.214 nan 8.270 nan 0.000 0.463 75 I N 2.328 122.906 120.570 0.014 0.000 2.421 75 I HA 0.032 4.202 4.170 0.000 0.000 0.291 75 I C 0.048 176.170 176.117 0.007 0.000 1.089 75 I CA -0.020 61.286 61.300 0.011 0.000 1.354 75 I CB 0.125 38.124 38.000 -0.001 0.000 1.413 75 I HN 0.378 nan 8.210 nan 0.000 0.513 76 V N 10.111 130.030 119.914 0.009 0.000 2.694 76 V HA -0.004 4.116 4.120 0.000 0.000 0.306 76 V C -1.709 174.383 176.094 -0.003 0.000 1.054 76 V CA -0.831 61.468 62.300 -0.002 0.000 1.161 76 V CB -0.125 31.691 31.823 -0.012 0.000 0.916 76 V HN 0.621 nan 8.190 nan 0.000 0.490 77 P HA -0.043 nan 4.420 nan 0.000 0.263 77 P C 0.716 178.016 177.300 -0.000 0.000 1.175 77 P CA 0.306 63.402 63.100 -0.007 0.000 0.761 77 P CB 0.290 31.985 31.700 -0.008 0.000 0.794 78 Q N 2.102 121.915 119.800 0.022 0.000 2.291 78 Q HA -0.234 4.107 4.340 0.000 0.000 0.206 78 Q C 0.865 176.896 176.000 0.052 0.000 0.976 78 Q CA 1.648 57.489 55.803 0.063 0.000 0.875 78 Q CB -0.453 28.329 28.738 0.073 0.000 0.927 78 Q HN 0.437 nan 8.270 nan 0.000 0.450 79 E N 1.420 121.629 120.200 0.015 0.000 2.072 79 E HA -0.079 4.271 4.350 0.000 0.000 0.191 79 E C 1.857 178.433 176.600 -0.041 0.000 0.985 79 E CA 1.341 57.744 56.400 0.004 0.000 0.801 79 E CB -0.186 29.519 29.700 0.010 0.000 0.750 79 E HN 0.428 nan 8.360 nan 0.000 0.452 80 I N 0.883 121.385 120.570 -0.113 0.000 2.133 80 I HA -0.262 3.908 4.170 0.000 0.000 0.238 80 I C 2.160 178.198 176.117 -0.132 0.000 1.074 80 I CA 1.486 62.639 61.300 -0.246 0.000 1.342 80 I CB -0.696 37.050 38.000 -0.424 0.000 1.053 80 I HN 0.104 nan 8.210 nan 0.000 0.404 81 T N 1.710 116.230 114.554 -0.057 0.000 2.635 81 T HA -0.201 4.149 4.350 0.000 0.000 0.267 81 T C 1.988 176.682 174.700 -0.011 0.000 1.040 81 T CA 1.532 63.634 62.100 0.003 0.000 1.156 81 T CB -0.546 68.392 68.868 0.117 0.000 0.863 81 T HN 0.215 nan 8.240 nan 0.000 0.430 82 L N 0.620 121.867 121.223 0.040 0.000 2.042 82 L HA -0.130 4.210 4.340 0.000 0.000 0.210 82 L C 3.028 179.884 176.870 -0.024 0.000 1.076 82 L CA 1.257 56.111 54.840 0.022 0.000 0.749 82 L CB -0.648 41.466 42.059 0.091 0.000 0.893 82 L HN 0.279 nan 8.230 nan 0.000 0.432 83 A N -0.440 122.366 122.820 -0.024 0.000 1.933 83 A HA -0.171 4.149 4.320 0.000 0.000 0.218 83 A C 2.100 179.663 177.584 -0.034 0.000 1.175 83 A CA 1.354 53.377 52.037 -0.024 0.000 0.628 83 A CB -0.474 18.517 19.000 -0.014 0.000 0.814 83 A HN 0.254 nan 8.150 nan 0.000 0.444 84 L N -0.491 120.702 121.223 -0.050 0.000 2.056 84 L HA -0.069 4.272 4.340 0.000 0.000 0.207 84 L C 2.452 179.281 176.870 -0.068 0.000 1.078 84 L CA 1.222 56.031 54.840 -0.051 0.000 0.749 84 L CB -0.869 41.156 42.059 -0.057 0.000 0.901 84 L HN 0.371 nan 8.230 nan 0.000 0.433 85 L N -0.959 120.202 121.223 -0.102 0.000 2.017 85 L HA -0.237 4.103 4.340 0.000 0.000 0.208 85 L C 2.811 179.620 176.870 -0.102 0.000 1.073 85 L CA 1.309 56.063 54.840 -0.142 0.000 0.745 85 L CB -0.291 41.606 42.059 -0.270 0.000 0.894 85 L HN 0.283 nan 8.230 nan 0.000 0.432 86 R N 0.242 120.701 120.500 -0.070 0.000 2.096 86 R HA -0.173 4.167 4.340 0.000 0.000 0.235 86 R C 1.860 178.145 176.300 -0.025 0.000 1.127 86 R CA 1.937 58.012 56.100 -0.043 0.000 0.968 86 R CB -0.173 30.108 30.300 -0.032 0.000 0.861 86 R HN 0.523 nan 8.270 nan 0.000 0.440 87 N N -0.361 118.324 118.700 -0.025 0.000 2.188 87 N HA -0.113 4.627 4.740 0.000 0.000 0.184 87 N C 1.683 177.183 175.510 -0.017 0.000 1.018 87 N CA 0.828 53.873 53.050 -0.009 0.000 0.858 87 N CB -0.047 38.437 38.487 -0.005 0.000 0.989 87 N HN 0.241 nan 8.380 nan 0.000 0.426 88 A N 1.159 123.954 122.820 -0.042 0.000 1.929 88 A HA -0.025 4.295 4.320 0.000 0.000 0.216 88 A C 2.097 179.637 177.584 -0.073 0.000 1.176 88 A CA 0.766 52.779 52.037 -0.041 0.000 0.628 88 A CB -0.450 18.519 19.000 -0.052 0.000 0.816 88 A HN 0.150 nan 8.150 nan 0.000 0.444 89 I N -0.130 120.333 120.570 -0.179 0.000 2.179 89 I HA -0.233 3.937 4.170 0.000 0.000 0.242 89 I C 2.643 178.683 176.117 -0.129 0.000 1.088 89 I CA 1.486 62.558 61.300 -0.380 0.000 1.357 89 I CB -0.241 37.455 38.000 -0.507 0.000 1.051 89 I HN 0.219 nan 8.210 nan 0.000 0.409 90 S N 0.473 116.173 115.700 -0.001 0.000 2.383 90 S HA -0.197 4.273 4.470 0.000 0.000 0.229 90 S C 1.545 176.194 174.600 0.081 0.000 1.030 90 S CA 1.467 59.728 58.200 0.101 0.000 1.002 90 S CB -0.371 62.892 63.200 0.105 0.000 0.829 90 S HN 0.455 nan 8.310 nan 0.000 0.467 91 D N 1.379 121.810 120.400 0.052 0.000 2.144 91 D HA -0.034 4.606 4.640 0.000 0.000 0.200 91 D C 1.598 177.938 176.300 0.067 0.000 0.978 91 D CA 0.938 54.970 54.000 0.052 0.000 0.833 91 D CB -0.588 40.235 40.800 0.038 0.000 0.961 91 D HN 0.397 nan 8.370 nan 0.000 0.470 92 N N -0.021 118.740 118.700 0.102 0.000 2.171 92 N HA -0.082 4.658 4.740 0.000 0.000 0.184 92 N C 1.926 177.493 175.510 0.096 0.000 1.021 92 N CA 0.481 53.615 53.050 0.140 0.000 0.854 92 N CB 0.061 38.763 38.487 0.358 0.000 0.994 92 N HN -0.065 nan 8.380 nan 0.000 0.426 93 V N 1.621 121.619 119.914 0.140 0.000 2.407 93 V HA -0.235 3.885 4.120 0.000 0.000 0.248 93 V C 2.321 178.459 176.094 0.074 0.000 1.055 93 V CA 1.435 63.792 62.300 0.094 0.000 1.049 93 V CB -0.512 31.410 31.823 0.165 0.000 0.662 93 V HN 0.380 nan 8.190 nan 0.000 0.455 94 K N 1.106 121.560 120.400 0.091 0.000 2.026 94 K HA -0.154 4.166 4.320 0.000 0.000 0.208 94 K C 1.912 178.533 176.600 0.034 0.000 1.048 94 K CA 1.811 58.143 56.287 0.074 0.000 0.929 94 K CB -0.332 32.209 32.500 0.069 0.000 0.713 94 K HN 0.419 nan 8.250 nan 0.000 0.439 95 A N 1.268 124.097 122.820 0.015 0.000 2.239 95 A HA -0.057 4.263 4.320 0.000 0.000 0.209 95 A C 0.315 177.866 177.584 -0.055 0.000 1.171 95 A CA 0.656 52.688 52.037 -0.009 0.000 0.768 95 A CB -0.490 18.509 19.000 -0.001 0.000 0.790 95 A HN 0.701 nan 8.150 nan 0.000 0.478 96 N N -1.164 117.471 118.700 -0.109 0.000 2.816 96 N HA -0.118 4.623 4.740 0.000 0.000 0.247 96 N C -0.978 174.261 175.510 -0.453 0.000 1.100 96 N CA 0.836 53.740 53.050 -0.243 0.000 0.687 96 N CB -0.896 37.548 38.487 -0.073 0.000 1.003 96 N HN 0.625 nan 8.380 nan 0.000 0.554 97 K N 0.083 120.182 120.400 -0.501 0.000 2.358 97 K HA 0.333 4.653 4.320 0.000 0.000 0.260 97 K C 0.313 176.551 176.600 -0.602 0.000 0.956 97 K CA -0.622 55.383 56.287 -0.470 0.000 0.834 97 K CB 1.064 33.397 32.500 -0.278 0.000 1.102 97 K HN 0.161 nan 8.250 nan 0.000 0.431 98 H N 1.376 120.314 119.070 -0.220 0.000 2.986 98 H HA 0.200 4.757 4.556 0.001 0.000 0.267 98 H C -0.535 174.643 175.328 -0.251 0.000 1.072 98 H CA 0.114 56.086 56.048 -0.128 0.000 1.202 98 H CB 0.865 30.604 29.762 -0.038 0.000 1.535 98 H HN 0.296 nan 8.280 nan 0.000 0.522 99 K N 0.828 120.956 120.400 -0.455 0.000 2.376 99 K HA 0.428 4.748 4.320 0.000 0.000 0.257 99 K C -1.326 174.985 176.600 -0.481 0.000 0.939 99 K CA -0.498 55.666 56.287 -0.205 0.000 0.809 99 K CB 2.147 34.688 32.500 0.069 0.000 1.121 99 K HN -0.168 nan 8.250 nan 0.000 0.425 100 F N 1.967 122.005 119.950 0.147 0.000 2.565 100 F HA 0.423 4.949 4.527 -0.001 0.000 0.313 100 F C -0.267 175.477 175.800 -0.093 0.000 1.091 100 F CA -0.961 57.074 58.000 0.059 0.000 0.915 100 F CB 1.435 40.444 39.000 0.015 0.000 1.208 100 F HN 0.141 nan 8.300 nan 0.000 0.453 101 L N 4.928 126.208 121.223 0.096 0.000 2.277 101 L HA 0.436 4.776 4.340 0.000 0.000 0.284 101 L C -0.830 176.128 176.870 0.147 0.000 1.028 101 L CA -0.473 54.339 54.840 -0.048 0.000 0.835 101 L CB 0.632 42.645 42.059 -0.076 0.000 1.215 101 L HN 0.414 nan 8.230 nan 0.000 0.425 102 I N 2.570 123.209 120.570 0.115 0.000 2.291 102 I HA 0.174 4.344 4.170 0.000 0.000 0.290 102 I C -0.026 176.210 176.117 0.199 0.000 1.050 102 I CA -0.293 61.111 61.300 0.173 0.000 1.245 102 I CB 1.060 39.175 38.000 0.190 0.000 1.405 102 I HN 0.491 nan 8.210 nan 0.000 0.478 103 D N 4.963 125.495 120.400 0.220 0.000 2.225 103 D HA 0.463 5.103 4.640 0.000 0.000 0.248 103 D C 1.062 177.465 176.300 0.172 0.000 1.096 103 D CA 0.250 54.377 54.000 0.212 0.000 0.863 103 D CB 1.525 42.532 40.800 0.346 0.000 1.156 103 D HN 0.818 nan 8.370 nan 0.000 0.450 104 G N 2.606 111.495 108.800 0.149 0.000 2.143 104 G HA2 -0.212 3.748 3.960 0.000 0.000 0.249 104 G HA3 -0.212 3.748 3.960 0.000 0.000 0.249 104 G C -0.129 174.852 174.900 0.136 0.000 0.981 104 G CA 0.283 45.457 45.100 0.123 0.000 0.665 104 G HN 0.581 nan 8.290 nan 0.000 0.528 105 F N 1.380 121.276 119.950 -0.089 0.000 2.596 105 F HA 0.676 5.202 4.527 -0.001 0.000 0.311 105 F C -2.600 172.883 175.800 -0.528 0.000 1.116 105 F CA -2.280 55.584 58.000 -0.226 0.000 0.957 105 F CB 2.470 41.346 39.000 -0.207 0.000 1.250 105 F HN -0.057 nan 8.300 nan 0.000 0.444 106 P HA 0.380 nan 4.420 nan 0.000 0.282 106 P C -0.751 176.191 177.300 -0.597 0.000 1.249 106 P CA -0.355 61.884 63.100 -1.435 0.000 0.806 106 P CB 1.711 32.661 31.700 -1.249 0.000 0.984 107 R N 0.825 121.058 120.500 -0.444 0.000 2.509 107 R HA 0.260 4.600 4.340 0.000 0.000 0.300 107 R C 0.454 176.675 176.300 -0.132 0.000 0.985 107 R CA 0.076 56.080 56.100 -0.160 0.000 1.092 107 R CB 0.347 30.614 30.300 -0.055 0.000 1.237 107 R HN 0.439 nan 8.270 nan 0.000 0.546 108 K N -0.510 119.769 120.400 -0.202 0.000 2.598 108 K HA 0.141 4.462 4.320 0.000 0.000 0.271 108 K C 0.341 176.830 176.600 -0.185 0.000 0.947 108 K CA -0.671 55.526 56.287 -0.151 0.000 0.854 108 K CB 1.253 33.685 32.500 -0.114 0.000 1.401 108 K HN -0.188 nan 8.250 nan 0.000 0.415 109 M N 1.677 121.170 119.600 -0.179 0.000 2.213 109 M HA -0.135 4.345 4.480 0.000 0.000 0.263 109 M C 1.233 177.411 176.300 -0.203 0.000 1.062 109 M CA 1.774 56.932 55.300 -0.238 0.000 1.105 109 M CB -0.938 31.502 32.600 -0.267 0.000 1.385 109 M HN 0.720 nan 8.290 nan 0.000 0.417 110 D N -0.359 119.958 120.400 -0.138 0.000 2.117 110 D HA -0.194 4.446 4.640 0.000 0.000 0.198 110 D C 1.721 177.997 176.300 -0.041 0.000 0.982 110 D CA 1.282 55.232 54.000 -0.084 0.000 0.828 110 D CB -0.741 40.025 40.800 -0.056 0.000 0.967 110 D HN 0.448 nan 8.370 nan 0.000 0.464 111 Q N 0.578 120.337 119.800 -0.069 0.000 2.050 111 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 111 Q C 2.474 178.478 176.000 0.006 0.000 0.980 111 Q CA 1.732 57.522 55.803 -0.023 0.000 0.840 111 Q CB -0.323 28.237 28.738 -0.296 0.000 0.898 111 Q HN 0.420 nan 8.270 nan 0.000 0.424 112 A N 1.165 123.892 122.820 -0.154 0.000 1.865 112 A HA -0.211 4.109 4.320 0.000 0.000 0.217 112 A C 2.092 179.785 177.584 0.183 0.000 1.191 112 A CA 1.516 53.539 52.037 -0.022 0.000 0.623 112 A CB -0.725 18.229 19.000 -0.078 0.000 0.826 112 A HN 0.303 nan 8.150 nan 0.000 0.444 113 I N -0.251 120.344 120.570 0.042 0.000 2.286 113 I HA -0.193 3.977 4.170 0.000 0.000 0.245 113 I C 2.691 178.897 176.117 0.148 0.000 1.104 113 I CA 1.336 62.680 61.300 0.073 0.000 1.397 113 I CB -0.196 37.767 38.000 -0.061 0.000 1.072 113 I HN 0.238 nan 8.210 nan 0.000 0.417 114 S N 0.730 116.514 115.700 0.140 0.000 2.370 114 S HA -0.221 4.249 4.470 0.000 0.000 0.226 114 S C 1.897 176.636 174.600 0.231 0.000 1.033 114 S CA 1.510 59.803 58.200 0.154 0.000 1.011 114 S CB -0.559 62.727 63.200 0.142 0.000 0.852 114 S HN 0.400 nan 8.310 nan 0.000 0.457 115 F N 2.384 122.474 119.950 0.233 0.000 2.102 115 F HA -0.117 4.409 4.527 -0.002 0.000 0.298 115 F C 2.336 178.307 175.800 0.286 0.000 1.105 115 F CA 1.580 59.762 58.000 0.304 0.000 1.239 115 F CB -0.251 39.061 39.000 0.521 0.000 0.991 115 F HN 0.168 nan 8.300 nan 0.000 0.474 116 E N -0.158 120.396 120.200 0.590 0.000 2.274 116 E HA -0.191 4.159 4.350 0.000 0.000 0.194 116 E C 2.128 178.874 176.600 0.243 0.000 0.996 116 E CA 1.025 57.715 56.400 0.483 0.000 0.840 116 E CB -0.108 29.913 29.700 0.535 0.000 0.772 116 E HN 0.543 nan 8.360 nan 0.000 0.491 117 R N 0.758 121.364 120.500 0.178 0.000 2.090 117 R HA -0.020 4.320 4.340 0.000 0.000 0.219 117 R C 1.331 177.656 176.300 0.042 0.000 1.100 117 R CA 1.361 57.522 56.100 0.101 0.000 0.991 117 R CB 0.059 30.410 30.300 0.085 0.000 0.893 117 R HN -0.096 nan 8.270 nan 0.000 0.443 118 D N -0.102 120.304 120.400 0.010 0.000 2.327 118 D HA 0.149 4.790 4.640 0.000 0.000 0.205 118 D C 1.646 177.878 176.300 -0.112 0.000 0.989 118 D CA 0.788 54.761 54.000 -0.046 0.000 0.873 118 D CB 0.527 41.305 40.800 -0.037 0.000 0.955 118 D HN 0.352 nan 8.370 nan 0.000 0.515 119 I N -0.872 119.585 120.570 -0.188 0.000 3.809 119 I HA 0.146 4.316 4.170 0.000 0.000 0.245 119 I C 0.141 176.224 176.117 -0.056 0.000 1.119 119 I CA -0.032 61.127 61.300 -0.234 0.000 1.597 119 I CB 1.141 38.719 38.000 -0.703 0.000 1.605 119 I HN -0.279 nan 8.210 nan 0.000 0.441 120 V N 0.956 120.785 119.914 -0.142 0.000 3.108 120 V HA 0.247 4.367 4.120 0.000 0.000 0.287 120 V C -1.325 174.926 176.094 0.262 0.000 1.436 120 V CA -0.705 61.666 62.300 0.118 0.000 1.001 120 V CB 2.287 34.217 31.823 0.178 0.000 1.141 120 V HN 0.184 nan 8.190 nan 0.000 0.443 121 E N 3.076 123.406 120.200 0.216 0.000 2.406 121 E HA 0.179 4.529 4.350 0.000 0.000 0.258 121 E C 0.273 176.960 176.600 0.146 0.000 1.043 121 E CA 0.365 56.898 56.400 0.221 0.000 0.929 121 E CB 0.998 30.793 29.700 0.158 0.000 0.969 121 E HN 0.868 nan 8.360 nan 0.000 0.462 122 S N 3.378 119.108 115.700 0.051 0.000 2.579 122 S HA 0.132 4.603 4.470 0.000 0.000 0.275 122 S C 1.082 175.583 174.600 -0.165 0.000 1.345 122 S CA -0.447 57.585 58.200 -0.280 0.000 1.031 122 S CB 1.695 64.347 63.200 -0.914 0.000 0.892 122 S HN 0.421 nan 8.310 nan 0.000 0.529 123 K N 0.403 120.691 120.400 -0.187 0.000 2.001 123 K HA 0.106 4.426 4.320 0.000 0.000 0.208 123 K C 0.127 176.766 176.600 0.066 0.000 1.048 123 K CA 1.365 57.639 56.287 -0.021 0.000 0.932 123 K CB -0.203 32.317 32.500 0.034 0.000 0.715 123 K HN 0.791 nan 8.250 nan 0.000 0.437 124 F N -2.318 117.500 119.950 -0.220 0.000 2.807 124 F HA 0.430 4.958 4.527 0.002 0.000 0.316 124 F C -1.705 173.947 175.800 -0.247 0.000 1.162 124 F CA -1.638 56.244 58.000 -0.197 0.000 0.910 124 F CB 0.615 39.539 39.000 -0.126 0.000 1.314 124 F HN -0.356 nan 8.300 nan 0.000 0.454 125 I N 2.841 123.364 120.570 -0.078 0.000 2.339 125 I HA 0.452 4.622 4.170 0.000 0.000 0.290 125 I C -0.953 175.204 176.117 0.068 0.000 0.994 125 I CA -0.637 60.607 61.300 -0.094 0.000 1.191 125 I CB 1.476 39.430 38.000 -0.077 0.000 1.343 125 I HN 0.620 nan 8.210 nan 0.000 0.458 126 L N 7.883 129.084 121.223 -0.036 0.000 2.260 126 L HA 0.484 4.824 4.340 0.000 0.000 0.289 126 L C -1.204 175.603 176.870 -0.105 0.000 1.057 126 L CA -0.024 54.780 54.840 -0.059 0.000 0.811 126 L CB 0.356 42.316 42.059 -0.164 0.000 1.184 126 L HN 0.420 nan 8.230 nan 0.000 0.429 127 F N 5.833 125.629 119.950 -0.257 0.000 2.426 127 F HA 0.490 5.017 4.527 -0.000 0.000 0.348 127 F C -0.999 174.631 175.800 -0.284 0.000 1.124 127 F CA -0.973 56.922 58.000 -0.176 0.000 1.008 127 F CB 0.822 39.811 39.000 -0.019 0.000 1.139 127 F HN 0.327 nan 8.300 nan 0.000 0.452 128 F N 4.832 124.438 119.950 -0.573 0.000 2.462 128 F HA 0.158 4.687 4.527 0.003 0.000 0.354 128 F C 0.637 175.944 175.800 -0.821 0.000 1.192 128 F CA -0.523 57.175 58.000 -0.503 0.000 1.173 128 F CB -0.262 38.561 39.000 -0.294 0.000 1.402 128 F HN 0.369 nan 8.300 nan 0.000 0.595 129 D N 2.899 122.942 120.400 -0.594 0.000 2.412 129 D HA 0.021 4.661 4.640 0.000 0.000 0.257 129 D C -0.807 175.427 176.300 -0.109 0.000 1.217 129 D CA 0.502 54.295 54.000 -0.345 0.000 0.897 129 D CB 0.731 41.517 40.800 -0.023 0.000 1.132 129 D HN 0.504 nan 8.370 nan 0.000 0.493 130 c N 5.760 124.323 118.600 -0.061 0.000 2.686 130 c HA 0.523 5.093 4.570 0.000 0.000 0.318 130 c C -2.502 171.585 174.090 -0.005 0.000 1.160 130 c CA -1.607 54.704 56.329 -0.031 0.000 1.396 130 c CB 1.207 43.677 42.510 -0.067 0.000 1.924 130 c HN 0.506 nan 8.230 nan 0.000 0.471 131 P HA 0.182 nan 4.420 nan 0.000 0.268 131 P C 0.514 177.765 177.300 -0.083 0.000 1.205 131 P CA 0.298 63.381 63.100 -0.028 0.000 0.771 131 P CB 0.534 32.221 31.700 -0.021 0.000 0.858 132 E N 1.803 121.916 120.200 -0.146 0.000 2.150 132 E HA -0.204 4.146 4.350 0.000 0.000 0.193 132 E C 1.007 177.453 176.600 -0.256 0.000 0.985 132 E CA 1.081 57.278 56.400 -0.338 0.000 0.814 132 E CB 0.048 29.457 29.700 -0.485 0.000 0.752 132 E HN 0.523 nan 8.360 nan 0.000 0.466 133 D N 0.485 120.809 120.400 -0.125 0.000 2.219 133 D HA -0.172 4.468 4.640 0.000 0.000 0.205 133 D C 1.871 178.158 176.300 -0.021 0.000 0.970 133 D CA 0.477 54.444 54.000 -0.056 0.000 0.851 133 D CB -0.086 40.694 40.800 -0.033 0.000 0.943 133 D HN 0.235 nan 8.370 nan 0.000 0.488 134 I N 1.119 121.672 120.570 -0.029 0.000 2.233 134 I HA -0.124 4.046 4.170 0.000 0.000 0.243 134 I C 2.729 178.851 176.117 0.009 0.000 1.093 134 I CA 0.651 61.944 61.300 -0.011 0.000 1.380 134 I CB -0.806 37.183 38.000 -0.019 0.000 1.067 134 I HN 0.006 nan 8.210 nan 0.000 0.413 135 M N -0.125 119.482 119.600 0.012 0.000 2.108 135 M HA -0.237 4.243 4.480 0.000 0.000 0.261 135 M C 2.332 178.761 176.300 0.215 0.000 1.066 135 M CA 1.683 57.041 55.300 0.097 0.000 1.107 135 M CB -0.520 32.163 32.600 0.139 0.000 1.356 135 M HN 0.182 nan 8.290 nan 0.000 0.406 136 L N 1.219 122.598 121.223 0.261 0.000 2.017 136 L HA -0.218 4.122 4.340 0.000 0.000 0.208 136 L C 2.366 179.313 176.870 0.128 0.000 1.073 136 L CA 2.201 57.216 54.840 0.292 0.000 0.745 136 L CB -0.731 41.484 42.059 0.261 0.000 0.894 136 L HN 0.435 nan 8.230 nan 0.000 0.432 137 E N -1.110 119.134 120.200 0.073 0.000 2.106 137 E HA -0.239 4.111 4.350 0.000 0.000 0.192 137 E C 2.214 178.830 176.600 0.027 0.000 0.984 137 E CA 1.059 57.483 56.400 0.040 0.000 0.806 137 E CB -0.484 29.230 29.700 0.023 0.000 0.750 137 E HN 0.462 nan 8.360 nan 0.000 0.458 138 R N 0.538 121.052 120.500 0.024 0.000 2.096 138 R HA -0.021 4.319 4.340 0.000 0.000 0.235 138 R C 2.504 178.805 176.300 0.000 0.000 1.127 138 R CA 1.411 57.513 56.100 0.003 0.000 0.968 138 R CB -0.327 29.966 30.300 -0.011 0.000 0.861 138 R HN 0.259 nan 8.270 nan 0.000 0.440 139 L N 0.377 121.608 121.223 0.014 0.000 2.156 139 L HA -0.118 4.222 4.340 0.000 0.000 0.208 139 L C 2.224 179.086 176.870 -0.014 0.000 1.095 139 L CA 0.879 55.710 54.840 -0.014 0.000 0.770 139 L CB -0.237 41.799 42.059 -0.038 0.000 0.914 139 L HN 0.198 nan 8.230 nan 0.000 0.439 140 L N -0.884 120.342 121.223 0.003 0.000 2.109 140 L HA -0.135 4.205 4.340 0.000 0.000 0.207 140 L C 2.663 179.531 176.870 -0.004 0.000 1.086 140 L CA 0.782 55.622 54.840 -0.000 0.000 0.760 140 L CB -0.413 41.653 42.059 0.012 0.000 0.910 140 L HN 0.197 nan 8.230 nan 0.000 0.437 141 E N 0.237 120.435 120.200 -0.003 0.000 2.110 141 E HA -0.217 4.134 4.350 0.000 0.000 0.193 141 E C 2.230 178.822 176.600 -0.013 0.000 0.988 141 E CA 0.956 57.352 56.400 -0.007 0.000 0.804 141 E CB -0.082 29.614 29.700 -0.007 0.000 0.745 141 E HN 0.320 nan 8.360 nan 0.000 0.458 142 R N -0.095 120.394 120.500 -0.018 0.000 2.096 142 R HA -0.104 4.236 4.340 0.000 0.000 0.235 142 R C 2.331 178.618 176.300 -0.021 0.000 1.127 142 R CA 1.394 57.481 56.100 -0.022 0.000 0.968 142 R CB -0.465 29.818 30.300 -0.029 0.000 0.861 142 R HN 0.190 nan 8.270 nan 0.000 0.440 143 G N 1.033 109.820 108.800 -0.022 0.000 2.442 143 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 143 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 143 G C 1.181 176.072 174.900 -0.015 0.000 1.141 143 G CA 0.691 45.779 45.100 -0.021 0.000 0.763 143 G HN 0.210 nan 8.290 nan 0.000 0.554 144 K N 0.361 120.753 120.400 -0.013 0.000 2.076 144 K HA 0.046 4.366 4.320 0.000 0.000 0.204 144 K C 2.641 179.235 176.600 -0.011 0.000 1.051 144 K CA 1.184 57.465 56.287 -0.010 0.000 0.949 144 K CB -1.207 31.288 32.500 -0.008 0.000 0.726 144 K HN 0.262 nan 8.250 nan 0.000 0.443 145 T N 1.451 115.998 114.554 -0.012 0.000 2.590 145 T HA -0.065 4.285 4.350 0.000 0.000 0.257 145 T C 2.110 176.803 174.700 -0.012 0.000 1.080 145 T CA 1.898 63.991 62.100 -0.012 0.000 1.180 145 T CB -0.327 68.533 68.868 -0.015 0.000 0.865 145 T HN 0.135 nan 8.240 nan 0.000 0.403 146 S N -0.120 115.571 115.700 -0.014 0.000 2.470 146 S HA 0.315 4.785 4.470 0.000 0.000 0.225 146 S C 1.618 176.211 174.600 -0.013 0.000 1.006 146 S CA 0.550 58.742 58.200 -0.014 0.000 0.934 146 S CB -0.174 63.016 63.200 -0.015 0.000 0.778 146 S HN 0.864 nan 8.310 nan 0.000 0.517 147 G N 2.379 111.171 108.800 -0.014 0.000 2.273 147 G HA2 -0.306 3.654 3.960 0.000 0.000 0.280 147 G HA3 -0.306 3.654 3.960 0.000 0.000 0.280 147 G C 0.015 174.906 174.900 -0.015 0.000 1.047 147 G CA 0.079 45.171 45.100 -0.014 0.000 0.869 147 G HN 0.454 nan 8.290 nan 0.000 0.502 148 R N 0.040 120.529 120.500 -0.018 0.000 2.537 148 R HA 0.353 4.693 4.340 0.000 0.000 0.280 148 R C 2.274 178.562 176.300 -0.021 0.000 1.058 148 R CA 0.546 56.634 56.100 -0.019 0.000 1.057 148 R CB 0.355 30.641 30.300 -0.024 0.000 0.973 148 R HN 0.524 nan 8.270 nan 0.000 0.438 149 S N 2.279 117.968 115.700 -0.018 0.000 2.359 149 S HA -0.206 4.264 4.470 0.000 0.000 0.224 149 S C 1.190 175.775 174.600 -0.025 0.000 1.035 149 S CA 1.564 59.754 58.200 -0.018 0.000 1.018 149 S CB -0.251 62.941 63.200 -0.012 0.000 0.876 149 S HN 0.848 nan 8.310 nan 0.000 0.448 150 D N 1.274 121.655 120.400 -0.031 0.000 2.378 150 D HA -0.008 4.632 4.640 0.000 0.000 0.227 150 D C -0.287 175.976 176.300 -0.061 0.000 1.012 150 D CA 0.287 54.261 54.000 -0.044 0.000 0.905 150 D CB -0.678 40.094 40.800 -0.045 0.000 0.895 150 D HN 0.272 nan 8.370 nan 0.000 0.532 151 D N 0.873 121.241 120.400 -0.053 0.000 3.057 151 D HA 0.126 4.766 4.640 0.000 0.000 0.246 151 D C -0.372 175.897 176.300 -0.051 0.000 1.238 151 D CA -0.196 53.767 54.000 -0.062 0.000 0.949 151 D CB -0.574 40.197 40.800 -0.049 0.000 1.086 151 D HN 0.478 nan 8.370 nan 0.000 0.487 152 N N -1.338 117.330 118.700 -0.055 0.000 2.240 152 N HA 0.206 4.946 4.740 0.000 0.000 0.302 152 N C 0.574 176.054 175.510 -0.050 0.000 1.106 152 N CA -0.798 52.229 53.050 -0.040 0.000 0.778 152 N CB 1.599 40.068 38.487 -0.029 0.000 1.431 152 N HN -0.172 nan 8.380 nan 0.000 0.479 153 I N 0.325 120.876 120.570 -0.032 0.000 2.423 153 I HA -0.175 3.995 4.170 0.000 0.000 0.254 153 I C 1.846 177.946 176.117 -0.028 0.000 1.151 153 I CA 1.533 62.818 61.300 -0.027 0.000 1.421 153 I CB -0.233 37.769 38.000 0.002 0.000 1.079 153 I HN 0.827 nan 8.210 nan 0.000 0.431 154 E N -0.313 119.873 120.200 -0.023 0.000 2.046 154 E HA -0.162 4.188 4.350 0.000 0.000 0.190 154 E C 2.222 178.803 176.600 -0.032 0.000 0.982 154 E CA 1.409 57.799 56.400 -0.017 0.000 0.800 154 E CB 0.024 29.718 29.700 -0.010 0.000 0.756 154 E HN 0.501 nan 8.360 nan 0.000 0.449 155 S N 0.753 116.424 115.700 -0.048 0.000 2.383 155 S HA -0.114 4.356 4.470 0.000 0.000 0.227 155 S C 1.926 176.453 174.600 -0.122 0.000 1.026 155 S CA 0.570 58.731 58.200 -0.065 0.000 0.981 155 S CB -0.099 63.066 63.200 -0.058 0.000 0.818 155 S HN 0.228 nan 8.310 nan 0.000 0.472 156 I N 2.264 122.728 120.570 -0.176 0.000 2.151 156 I HA -0.186 3.984 4.170 0.000 0.000 0.243 156 I C 2.128 178.023 176.117 -0.370 0.000 1.080 156 I CA 1.459 62.538 61.300 -0.368 0.000 1.339 156 I CB -1.185 36.614 38.000 -0.334 0.000 1.039 156 I HN 0.284 nan 8.210 nan 0.000 0.409 157 K N 0.623 120.951 120.400 -0.119 0.000 2.057 157 K HA -0.181 4.139 4.320 0.000 0.000 0.207 157 K C 2.106 178.727 176.600 0.034 0.000 1.049 157 K CA 1.319 57.623 56.287 0.028 0.000 0.931 157 K CB -0.175 32.363 32.500 0.063 0.000 0.714 157 K HN 0.274 nan 8.250 nan 0.000 0.440 158 K N 0.734 121.130 120.400 -0.007 0.000 2.063 158 K HA -0.144 4.176 4.320 0.000 0.000 0.208 158 K C 2.168 178.778 176.600 0.017 0.000 1.048 158 K CA 1.473 57.767 56.287 0.011 0.000 0.928 158 K CB -0.069 32.428 32.500 -0.005 0.000 0.713 158 K HN 0.075 nan 8.250 nan 0.000 0.442 159 R N -0.302 120.166 120.500 -0.052 0.000 2.081 159 R HA -0.089 4.251 4.340 0.000 0.000 0.235 159 R C 2.173 178.532 176.300 0.099 0.000 1.131 159 R CA 1.388 57.466 56.100 -0.037 0.000 0.960 159 R CB -0.309 29.892 30.300 -0.165 0.000 0.856 159 R HN 0.095 nan 8.270 nan 0.000 0.436 160 F N 1.551 121.565 119.950 0.106 0.000 2.134 160 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 160 F C 2.088 177.989 175.800 0.169 0.000 1.097 160 F CA 0.915 59.014 58.000 0.165 0.000 1.264 160 F CB -0.827 38.240 39.000 0.113 0.000 1.001 160 F HN -0.003 nan 8.300 nan 0.000 0.479 161 N N -0.201 118.670 118.700 0.284 0.000 2.069 161 N HA -0.156 4.584 4.740 0.000 0.000 0.191 161 N C 1.866 177.447 175.510 0.119 0.000 1.031 161 N CA 2.093 55.241 53.050 0.163 0.000 0.852 161 N CB -1.001 37.550 38.487 0.107 0.000 1.018 161 N HN 0.225 nan 8.380 nan 0.000 0.423 162 T N 0.927 115.558 114.554 0.129 0.000 2.777 162 T HA -0.081 4.269 4.350 0.000 0.000 0.266 162 T C 1.629 176.404 174.700 0.126 0.000 1.040 162 T CA 0.568 62.727 62.100 0.097 0.000 1.141 162 T CB -0.406 68.516 68.868 0.090 0.000 0.868 162 T HN 0.172 nan 8.240 nan 0.000 0.444 163 F N 2.458 122.462 119.950 0.090 0.000 2.069 163 F HA -0.103 4.424 4.527 -0.001 0.000 0.298 163 F C 2.017 177.871 175.800 0.089 0.000 1.113 163 F CA 1.383 59.446 58.000 0.106 0.000 1.214 163 F CB -0.341 38.764 39.000 0.174 0.000 0.978 163 F HN -0.063 nan 8.300 nan 0.000 0.474 164 K N 0.580 120.848 120.400 -0.220 0.000 2.026 164 K HA -0.143 4.177 4.320 0.000 0.000 0.208 164 K C 2.131 178.608 176.600 -0.205 0.000 1.048 164 K CA 1.902 58.017 56.287 -0.286 0.000 0.929 164 K CB -0.479 31.972 32.500 -0.083 0.000 0.713 164 K HN 0.375 nan 8.250 nan 0.000 0.439 165 E N -0.689 119.450 120.200 -0.101 0.000 2.072 165 E HA -0.100 4.250 4.350 0.000 0.000 0.191 165 E C 1.483 178.031 176.600 -0.088 0.000 0.985 165 E CA 1.513 57.867 56.400 -0.077 0.000 0.801 165 E CB 0.158 29.838 29.700 -0.034 0.000 0.750 165 E HN 0.289 nan 8.360 nan 0.000 0.452 166 T N -0.672 113.833 114.554 -0.081 0.000 3.056 166 T HA 0.051 4.401 4.350 0.000 0.000 0.241 166 T C 2.026 176.671 174.700 -0.091 0.000 1.006 166 T CA 0.359 62.417 62.100 -0.071 0.000 1.115 166 T CB 0.207 69.056 68.868 -0.033 0.000 0.939 166 T HN -0.046 nan 8.240 nan 0.000 0.462 167 S N 1.404 117.045 115.700 -0.098 0.000 2.421 167 S HA 0.142 4.612 4.470 0.000 0.000 0.224 167 S C 2.033 176.534 174.600 -0.165 0.000 1.035 167 S CA 0.493 58.655 58.200 -0.064 0.000 0.953 167 S CB -0.161 63.130 63.200 0.151 0.000 0.810 167 S HN 0.194 nan 8.310 nan 0.000 0.497 168 M N 1.202 120.587 119.600 -0.360 0.000 2.159 168 M HA 0.014 4.494 4.480 0.000 0.000 0.263 168 M C -1.070 175.121 176.300 -0.181 0.000 1.063 168 M CA 0.961 56.071 55.300 -0.317 0.000 1.110 168 M CB -2.571 29.799 32.600 -0.384 0.000 1.374 168 M HN 0.076 nan 8.290 nan 0.000 0.411 169 P HA -0.140 nan 4.420 nan 0.000 0.218 169 P C 1.782 179.036 177.300 -0.077 0.000 1.150 169 P CA 1.220 64.258 63.100 -0.104 0.000 0.841 169 P CB -0.143 31.492 31.700 -0.107 0.000 0.784 170 V N -0.842 119.031 119.914 -0.070 0.000 2.548 170 V HA -0.180 3.940 4.120 0.000 0.000 0.249 170 V C 2.259 178.412 176.094 0.098 0.000 1.055 170 V CA 1.298 63.594 62.300 -0.006 0.000 1.065 170 V CB -0.956 30.869 31.823 0.004 0.000 0.681 170 V HN 0.048 nan 8.190 nan 0.000 0.462 171 I N 0.490 121.060 120.570 -0.000 0.000 2.202 171 I HA -0.190 3.980 4.170 0.000 0.000 0.242 171 I C 2.508 178.592 176.117 -0.057 0.000 1.091 171 I CA 1.558 62.810 61.300 -0.080 0.000 1.368 171 I CB -1.309 36.454 38.000 -0.395 0.000 1.058 171 I HN 0.441 nan 8.210 nan 0.000 0.410 172 E N -0.231 119.924 120.200 -0.076 0.000 2.153 172 E HA -0.268 4.082 4.350 0.000 0.000 0.194 172 E C 2.180 178.770 176.600 -0.015 0.000 0.988 172 E CA 1.228 57.596 56.400 -0.054 0.000 0.811 172 E CB -0.363 29.304 29.700 -0.055 0.000 0.746 172 E HN 0.500 nan 8.360 nan 0.000 0.466 173 Y N 0.414 120.620 120.300 -0.155 0.000 2.163 173 Y HA -0.207 4.346 4.550 0.004 0.000 0.288 173 Y C 1.714 177.480 175.900 -0.223 0.000 1.136 173 Y CA 1.393 59.348 58.100 -0.242 0.000 1.147 173 Y CB -0.305 37.916 38.460 -0.398 0.000 0.987 173 Y HN -0.077 nan 8.280 nan 0.000 0.509 174 F N 0.644 120.505 119.950 -0.148 0.000 2.407 174 F HA -0.031 4.494 4.527 -0.003 0.000 0.299 174 F C 2.374 178.080 175.800 -0.156 0.000 1.097 174 F CA 1.433 59.308 58.000 -0.208 0.000 1.422 174 F CB -0.577 38.403 39.000 -0.034 0.000 1.067 174 F HN 0.129 nan 8.300 nan 0.000 0.539 175 E N 0.078 120.298 120.200 0.034 0.000 2.106 175 E HA -0.192 4.158 4.350 0.000 0.000 0.192 175 E C 2.315 178.890 176.600 -0.041 0.000 0.984 175 E CA 1.861 58.257 56.400 -0.006 0.000 0.806 175 E CB -0.100 29.581 29.700 -0.032 0.000 0.750 175 E HN 0.405 nan 8.360 nan 0.000 0.458 176 T N -1.048 113.453 114.554 -0.089 0.000 2.788 176 T HA -0.154 4.196 4.350 0.000 0.000 0.268 176 T C 1.531 176.176 174.700 -0.091 0.000 1.044 176 T CA 1.187 63.232 62.100 -0.092 0.000 1.139 176 T CB -0.224 68.575 68.868 -0.116 0.000 0.867 176 T HN 0.041 nan 8.240 nan 0.000 0.454 177 K N 1.288 121.611 120.400 -0.128 0.000 2.522 177 K HA 0.216 4.536 4.320 0.000 0.000 0.194 177 K C 0.489 177.083 176.600 -0.010 0.000 1.026 177 K CA 0.384 56.626 56.287 -0.075 0.000 1.119 177 K CB -0.050 32.396 32.500 -0.090 0.000 0.856 177 K HN 0.395 nan 8.250 nan 0.000 0.513 178 S N 0.596 116.291 115.700 -0.008 0.000 3.521 178 S HA -0.188 4.283 4.470 0.000 0.000 0.328 178 S C 0.488 175.104 174.600 0.026 0.000 1.165 178 S CA 1.063 59.266 58.200 0.004 0.000 0.941 178 S CB -1.220 61.977 63.200 -0.005 0.000 0.951 178 S HN 0.471 nan 8.310 nan 0.000 0.539 179 K N 0.097 120.535 120.400 0.063 0.000 2.399 179 K HA 0.284 4.604 4.320 0.000 0.000 0.204 179 K C -0.109 176.549 176.600 0.097 0.000 1.023 179 K CA 0.075 56.416 56.287 0.088 0.000 1.127 179 K CB 0.760 33.328 32.500 0.114 0.000 0.856 179 K HN 0.295 nan 8.250 nan 0.000 0.514 180 V N 1.675 121.634 119.914 0.074 0.000 2.483 180 V HA 0.268 4.388 4.120 0.000 0.000 0.295 180 V C -0.251 175.880 176.094 0.062 0.000 1.035 180 V CA -0.863 61.486 62.300 0.080 0.000 0.896 180 V CB 1.968 33.819 31.823 0.047 0.000 0.986 180 V HN -0.209 nan 8.190 nan 0.000 0.447 181 V N 5.826 125.791 119.914 0.085 0.000 2.376 181 V HA 0.466 4.586 4.120 0.000 0.000 0.287 181 V C 0.135 176.256 176.094 0.045 0.000 1.015 181 V CA -0.732 61.581 62.300 0.023 0.000 0.834 181 V CB 1.366 33.173 31.823 -0.027 0.000 1.001 181 V HN 0.796 nan 8.190 nan 0.000 0.428 182 R N 3.129 123.666 120.500 0.061 0.000 2.349 182 R HA 0.767 5.108 4.340 0.000 0.000 0.299 182 R C -1.068 175.216 176.300 -0.026 0.000 1.027 182 R CA -0.500 55.655 56.100 0.092 0.000 0.958 182 R CB 2.016 32.425 30.300 0.182 0.000 1.047 182 R HN 0.482 nan 8.270 nan 0.000 0.468 183 V N 3.409 123.252 119.914 -0.118 0.000 2.789 183 V HA 0.365 4.485 4.120 0.000 0.000 0.311 183 V C -0.098 175.996 176.094 -0.001 0.000 1.073 183 V CA -0.992 61.260 62.300 -0.080 0.000 0.921 183 V CB 2.235 33.963 31.823 -0.158 0.000 1.009 183 V HN 0.712 nan 8.190 nan 0.000 0.426 184 R N 1.775 122.305 120.500 0.049 0.000 2.390 184 R HA 0.219 4.560 4.340 0.000 0.000 0.291 184 R C 1.166 177.529 176.300 0.105 0.000 1.070 184 R CA 0.020 56.154 56.100 0.057 0.000 1.014 184 R CB 0.608 30.933 30.300 0.042 0.000 1.007 184 R HN 1.023 nan 8.270 nan 0.000 0.466 185 c N 0.114 118.759 118.600 0.076 0.000 2.495 185 c HA 0.043 4.613 4.570 0.000 0.000 0.275 185 c C 1.075 175.169 174.090 0.007 0.000 1.392 185 c CA -0.088 56.267 56.329 0.044 0.000 1.766 185 c CB -0.533 41.969 42.510 -0.013 0.000 1.933 185 c HN 0.813 nan 8.230 nan 0.000 0.519 186 D N 1.130 121.538 120.400 0.012 0.000 2.856 186 D HA 0.139 4.779 4.640 0.000 0.000 0.242 186 D C 0.610 176.915 176.300 0.009 0.000 1.226 186 D CA 0.233 54.235 54.000 0.004 0.000 0.855 186 D CB -0.481 40.321 40.800 0.004 0.000 1.065 186 D HN 0.638 nan 8.370 nan 0.000 0.462 187 R N -0.479 120.029 120.500 0.014 0.000 3.018 187 R HA 0.492 4.832 4.340 0.000 0.000 0.243 187 R C 0.206 176.513 176.300 0.012 0.000 1.315 187 R CA -0.912 55.199 56.100 0.018 0.000 1.039 187 R CB 1.027 31.346 30.300 0.031 0.000 1.315 187 R HN 0.161 nan 8.270 nan 0.000 0.492 188 S N -0.595 115.114 115.700 0.016 0.000 2.589 188 S HA 0.026 4.496 4.470 0.000 0.000 0.265 188 S C 1.415 176.024 174.600 0.016 0.000 1.342 188 S CA -0.771 57.435 58.200 0.010 0.000 1.005 188 S CB 0.829 64.037 63.200 0.013 0.000 0.909 188 S HN 0.335 nan 8.310 nan 0.000 0.555 189 V N 1.312 121.226 119.914 0.000 0.000 2.282 189 V HA -0.150 3.970 4.120 0.000 0.000 0.249 189 V C 2.855 178.978 176.094 0.047 0.000 1.057 189 V CA 2.214 64.511 62.300 -0.004 0.000 1.032 189 V CB -1.004 30.798 31.823 -0.036 0.000 0.645 189 V HN 0.857 nan 8.190 nan 0.000 0.447 190 E N -0.159 120.069 120.200 0.048 0.000 2.150 190 E HA -0.175 4.176 4.350 0.000 0.000 0.193 190 E C 1.973 178.647 176.600 0.125 0.000 0.985 190 E CA 1.136 57.594 56.400 0.096 0.000 0.814 190 E CB -0.296 29.442 29.700 0.064 0.000 0.752 190 E HN 0.639 nan 8.360 nan 0.000 0.466 191 D N -0.062 120.388 120.400 0.083 0.000 2.183 191 D HA -0.080 4.560 4.640 0.000 0.000 0.203 191 D C 2.088 178.444 176.300 0.093 0.000 0.969 191 D CA 0.440 54.486 54.000 0.076 0.000 0.842 191 D CB -0.040 40.790 40.800 0.050 0.000 0.957 191 D HN 0.020 nan 8.370 nan 0.000 0.484 192 V N 0.778 120.755 119.914 0.105 0.000 2.358 192 V HA -0.258 3.862 4.120 0.000 0.000 0.246 192 V C 2.213 178.426 176.094 0.198 0.000 1.047 192 V CA 1.180 63.562 62.300 0.137 0.000 1.035 192 V CB -0.642 31.249 31.823 0.114 0.000 0.658 192 V HN 0.137 nan 8.190 nan 0.000 0.452 193 Y N 1.469 121.807 120.300 0.064 0.000 2.274 193 Y HA -0.184 4.368 4.550 0.002 0.000 0.290 193 Y C 2.434 178.384 175.900 0.084 0.000 1.145 193 Y CA 1.326 59.474 58.100 0.080 0.000 1.203 193 Y CB -0.153 38.344 38.460 0.062 0.000 0.984 193 Y HN 0.122 nan 8.280 nan 0.000 0.533 194 K N 0.096 120.527 120.400 0.052 0.000 2.097 194 K HA -0.148 4.172 4.320 0.000 0.000 0.206 194 K C 1.597 178.159 176.600 -0.064 0.000 1.049 194 K CA 1.561 57.823 56.287 -0.041 0.000 0.933 194 K CB -0.533 31.982 32.500 0.024 0.000 0.717 194 K HN 0.460 nan 8.250 nan 0.000 0.442 195 D N 0.580 120.972 120.400 -0.012 0.000 2.194 195 D HA -0.071 4.569 4.640 0.000 0.000 0.204 195 D C 2.052 178.328 176.300 -0.040 0.000 0.964 195 D CA 0.515 54.505 54.000 -0.016 0.000 0.846 195 D CB 0.007 40.815 40.800 0.014 0.000 0.962 195 D HN -0.120 nan 8.370 nan 0.000 0.490 196 V N 1.455 121.353 119.914 -0.027 0.000 2.287 196 V HA -0.272 3.849 4.120 0.000 0.000 0.248 196 V C 2.591 178.602 176.094 -0.138 0.000 1.053 196 V CA 1.661 63.936 62.300 -0.040 0.000 1.027 196 V CB -0.456 31.416 31.823 0.081 0.000 0.646 196 V HN 0.201 nan 8.190 nan 0.000 0.447 197 Q N -0.700 118.945 119.800 -0.260 0.000 2.050 197 Q HA -0.278 4.062 4.340 0.000 0.000 0.202 197 Q C 2.138 178.096 176.000 -0.071 0.000 0.980 197 Q CA 2.088 57.780 55.803 -0.185 0.000 0.840 197 Q CB -0.284 28.302 28.738 -0.254 0.000 0.898 197 Q HN 0.683 nan 8.270 nan 0.000 0.424 198 D N 0.032 120.388 120.400 -0.073 0.000 2.117 198 D HA -0.138 4.503 4.640 0.000 0.000 0.197 198 D C 1.746 178.008 176.300 -0.063 0.000 0.987 198 D CA 1.404 55.375 54.000 -0.049 0.000 0.829 198 D CB -0.013 40.761 40.800 -0.044 0.000 0.961 198 D HN 0.262 nan 8.370 nan 0.000 0.460 199 A N -0.084 122.687 122.820 -0.081 0.000 1.883 199 A HA -0.147 4.173 4.320 0.000 0.000 0.217 199 A C 2.310 179.811 177.584 -0.139 0.000 1.186 199 A CA 1.273 53.239 52.037 -0.119 0.000 0.624 199 A CB -0.814 18.124 19.000 -0.102 0.000 0.822 199 A HN 0.338 nan 8.150 nan 0.000 0.444 200 I N -0.696 119.832 120.570 -0.070 0.000 2.394 200 I HA -0.201 3.969 4.170 0.000 0.000 0.251 200 I C 2.675 178.795 176.117 0.006 0.000 1.136 200 I CA 0.971 62.262 61.300 -0.015 0.000 1.425 200 I CB -0.168 37.788 38.000 -0.074 0.000 1.079 200 I HN 0.247 nan 8.210 nan 0.000 0.425 201 R N 0.301 120.813 120.500 0.020 0.000 2.081 201 R HA -0.155 4.185 4.340 0.000 0.000 0.235 201 R C 1.698 177.992 176.300 -0.011 0.000 1.131 201 R CA 1.521 57.647 56.100 0.044 0.000 0.960 201 R CB -0.484 29.839 30.300 0.039 0.000 0.856 201 R HN 0.363 nan 8.270 nan 0.000 0.436 202 D N 0.094 120.459 120.400 -0.059 0.000 2.178 202 D HA -0.043 4.598 4.640 0.000 0.000 0.202 202 D C 1.241 177.453 176.300 -0.147 0.000 0.974 202 D CA 1.150 55.095 54.000 -0.093 0.000 0.841 202 D CB 0.058 40.792 40.800 -0.109 0.000 0.953 202 D HN 0.051 nan 8.370 nan 0.000 0.478 203 S N -0.191 115.367 115.700 -0.236 0.000 2.577 203 S HA 0.176 4.646 4.470 0.000 0.000 0.219 203 S C 0.943 175.447 174.600 -0.160 0.000 0.962 203 S CA -0.169 57.799 58.200 -0.388 0.000 0.921 203 S CB 0.502 63.060 63.200 -1.070 0.000 0.789 203 S HN 0.114 nan 8.310 nan 0.000 0.497 204 L N 0.000 121.212 121.223 -0.018 0.000 2.949 204 L HA 0.000 4.340 4.340 0.000 0.000 0.249 204 L CA 0.000 54.879 54.840 0.064 0.000 0.813 204 L CB 0.000 42.133 42.059 0.124 0.000 0.961 204 L HN 0.000 nan 8.230 nan 0.000 0.502