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 1ukz_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 0.000 177.249 177.300 -0.085 0.000 1.155 9 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 9 P CB 0.000 31.724 31.700 0.040 0.000 0.726 10 A N -0.208 122.510 122.820 -0.171 0.000 2.019 10 A HA 0.219 4.539 4.320 0.000 0.000 0.219 10 A C 0.275 177.468 177.584 -0.652 0.000 1.164 10 A CA 1.376 53.144 52.037 -0.449 0.000 0.644 10 A CB -0.564 18.069 19.000 -0.612 0.000 0.805 10 A HN 0.342 nan 8.150 nan 0.000 0.449 11 F N -1.705 118.226 119.950 -0.032 0.000 2.620 11 F HA 0.514 5.040 4.527 -0.001 0.000 0.320 11 F C 0.451 176.255 175.800 0.007 0.000 1.069 11 F CA -0.508 57.490 58.000 -0.004 0.000 0.953 11 F CB 1.660 40.667 39.000 0.011 0.000 1.322 11 F HN -0.038 nan 8.300 nan 0.000 0.479 12 S N 0.789 116.625 115.700 0.227 0.000 2.593 12 S HA 0.463 4.933 4.470 0.000 0.000 0.297 12 S C -2.170 172.508 174.600 0.131 0.000 1.112 12 S CA -1.505 56.775 58.200 0.135 0.000 1.043 12 S CB 1.898 65.149 63.200 0.085 0.000 1.054 12 S HN 0.437 nan 8.310 nan 0.000 0.516 13 P HA -0.058 nan 4.420 nan 0.000 0.234 13 P C 0.159 177.499 177.300 0.067 0.000 1.162 13 P CA 0.865 64.017 63.100 0.087 0.000 0.759 13 P CB 0.015 31.762 31.700 0.079 0.000 0.813 14 D N -0.102 120.331 120.400 0.055 0.000 2.216 14 D HA -0.051 4.589 4.640 0.000 0.000 0.208 14 D C 2.044 178.337 176.300 -0.011 0.000 0.960 14 D CA 0.844 54.859 54.000 0.025 0.000 0.861 14 D CB 0.025 40.835 40.800 0.018 0.000 0.985 14 D HN 0.345 nan 8.370 nan 0.000 0.493 15 Q N 0.434 120.236 119.800 0.004 0.000 2.062 15 Q HA 0.039 4.379 4.340 0.000 0.000 0.196 15 Q C 0.468 176.445 176.000 -0.038 0.000 0.967 15 Q CA 0.691 56.450 55.803 -0.073 0.000 0.832 15 Q CB 0.691 29.476 28.738 0.078 0.000 0.899 15 Q HN -0.003 nan 8.270 nan 0.000 0.442 16 V N 1.220 121.167 119.914 0.055 0.000 2.444 16 V HA 0.255 4.375 4.120 0.000 0.000 0.294 16 V C -0.769 175.396 176.094 0.119 0.000 1.022 16 V CA -0.621 61.736 62.300 0.095 0.000 0.850 16 V CB 1.916 33.662 31.823 -0.129 0.000 0.992 16 V HN 0.044 nan 8.190 nan 0.000 0.426 17 S N 4.053 119.849 115.700 0.161 0.000 2.438 17 S HA 0.632 5.103 4.470 0.000 0.000 0.293 17 S C -0.300 174.380 174.600 0.132 0.000 1.141 17 S CA -0.495 57.780 58.200 0.124 0.000 1.080 17 S CB 1.498 64.783 63.200 0.142 0.000 0.978 17 S HN 0.461 nan 8.310 nan 0.000 0.479 18 V N 5.157 125.063 119.914 -0.012 0.000 2.487 18 V HA 0.476 4.596 4.120 0.000 0.000 0.298 18 V C -0.483 175.326 176.094 -0.476 0.000 1.028 18 V CA -0.553 61.652 62.300 -0.158 0.000 0.860 18 V CB 1.442 33.161 31.823 -0.174 0.000 0.991 18 V HN 0.800 nan 8.190 nan 0.000 0.427 19 I N 5.267 125.525 120.570 -0.520 0.000 2.382 19 I HA 0.427 4.598 4.170 0.000 0.000 0.286 19 I C -0.841 174.987 176.117 -0.481 0.000 1.002 19 I CA -0.369 60.478 61.300 -0.756 0.000 1.135 19 I CB 1.384 38.816 38.000 -0.947 0.000 1.288 19 I HN 0.374 nan 8.210 nan 0.000 0.448 20 F N 5.973 125.705 119.950 -0.364 0.000 2.427 20 F HA 0.277 4.806 4.527 0.002 0.000 0.352 20 F C 0.384 176.089 175.800 -0.158 0.000 1.100 20 F CA -0.682 57.179 58.000 -0.231 0.000 1.191 20 F CB 1.028 39.867 39.000 -0.267 0.000 1.128 20 F HN 0.013 nan 8.300 nan 0.000 0.533 21 V N 6.164 126.173 119.914 0.159 0.000 2.313 21 V HA 0.411 4.532 4.120 0.000 0.000 0.278 21 V C 0.056 176.293 176.094 0.240 0.000 1.017 21 V CA -0.540 61.864 62.300 0.175 0.000 0.823 21 V CB 0.892 32.816 31.823 0.168 0.000 1.010 21 V HN 0.549 nan 8.190 nan 0.000 0.443 22 L N 3.746 125.153 121.223 0.308 0.000 2.286 22 L HA 1.081 5.422 4.340 0.000 0.000 0.265 22 L C 0.520 177.660 176.870 0.449 0.000 1.012 22 L CA -0.617 54.444 54.840 0.368 0.000 0.818 22 L CB 2.227 44.520 42.059 0.391 0.000 1.337 22 L HN 0.790 nan 8.230 nan 0.000 0.438 23 G N -0.688 108.362 108.800 0.416 0.000 2.333 23 G HA2 0.340 4.300 3.960 0.000 0.000 0.330 23 G HA3 0.340 4.300 3.960 0.000 0.000 0.330 23 G C -0.753 173.990 174.900 -0.261 0.000 1.465 23 G CA -0.456 44.733 45.100 0.149 0.000 0.996 23 G HN 0.875 nan 8.290 nan 0.000 0.655 24 G N 0.108 108.377 108.800 -0.885 0.000 2.684 24 G HA2 0.635 4.595 3.960 0.000 0.000 0.255 24 G HA3 0.635 4.595 3.960 0.000 0.000 0.255 24 G C -1.940 172.728 174.900 -0.386 0.000 1.219 24 G CA -0.541 43.846 45.100 -1.189 0.000 0.901 24 G HN 0.618 nan 8.290 nan 0.000 0.548 25 P HA 0.163 nan 4.420 nan 0.000 0.271 25 P C 0.710 177.987 177.300 -0.038 0.000 1.220 25 P CA 1.162 64.206 63.100 -0.094 0.000 0.768 25 P CB 1.008 32.642 31.700 -0.111 0.000 0.848 26 G N 2.885 111.644 108.800 -0.069 0.000 2.143 26 G HA2 -0.288 3.672 3.960 0.000 0.000 0.249 26 G HA3 -0.288 3.672 3.960 0.000 0.000 0.249 26 G C 0.957 175.806 174.900 -0.085 0.000 0.981 26 G CA 0.267 45.334 45.100 -0.055 0.000 0.665 26 G HN 0.712 nan 8.290 nan 0.000 0.528 27 A N -0.385 122.351 122.820 -0.139 0.000 2.119 27 A HA 0.525 4.845 4.320 0.000 0.000 0.217 27 A C 2.542 179.959 177.584 -0.279 0.000 1.153 27 A CA 2.137 54.069 52.037 -0.174 0.000 0.692 27 A CB -0.323 18.569 19.000 -0.181 0.000 0.799 27 A HN 2.488 nan 8.150 nan 0.000 0.458 28 G N -1.035 107.572 108.800 -0.322 0.000 2.143 28 G HA2 -0.197 3.763 3.960 0.000 0.000 0.175 28 G HA3 -0.197 3.763 3.960 0.000 0.000 0.175 28 G C 0.774 175.304 174.900 -0.617 0.000 1.004 28 G CA 0.495 45.356 45.100 -0.398 0.000 0.671 28 G HN 0.454 nan 8.290 nan 0.000 0.512 29 K N 0.138 120.192 120.400 -0.576 0.000 2.002 29 K HA -0.014 4.306 4.320 0.000 0.000 0.209 29 K C 2.776 179.204 176.600 -0.287 0.000 1.048 29 K CA 1.525 57.511 56.287 -0.502 0.000 0.930 29 K CB -0.378 32.007 32.500 -0.192 0.000 0.714 29 K HN 0.374 nan 8.250 nan 0.000 0.438 30 G N 0.715 109.421 108.800 -0.156 0.000 2.418 30 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 30 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 30 G C 1.516 176.342 174.900 -0.123 0.000 1.158 30 G CA 1.397 46.464 45.100 -0.055 0.000 0.771 30 G HN 0.226 nan 8.290 nan 0.000 0.545 31 T N 0.882 115.344 114.554 -0.153 0.000 2.684 31 T HA -0.131 4.219 4.350 0.000 0.000 0.267 31 T C 2.510 177.111 174.700 -0.164 0.000 1.036 31 T CA 1.500 63.514 62.100 -0.144 0.000 1.148 31 T CB -0.171 68.610 68.868 -0.145 0.000 0.863 31 T HN 0.168 nan 8.240 nan 0.000 0.436 32 Q N 0.169 119.851 119.800 -0.196 0.000 2.119 32 Q HA -0.007 4.333 4.340 0.000 0.000 0.201 32 Q C 2.739 178.699 176.000 -0.066 0.000 0.972 32 Q CA 0.844 56.600 55.803 -0.079 0.000 0.847 32 Q CB -1.008 27.735 28.738 0.009 0.000 0.903 32 Q HN 0.545 nan 8.270 nan 0.000 0.433 33 C N 1.240 120.411 119.300 -0.215 0.000 2.425 33 C HA -0.077 4.384 4.460 0.000 0.000 0.277 33 C C 2.459 177.283 174.990 -0.276 0.000 1.280 33 C CA 0.432 59.223 59.018 -0.378 0.000 1.744 33 C CB -0.491 26.639 27.740 -1.017 0.000 1.989 33 C HN 0.477 nan 8.230 nan 0.000 0.491 34 E N 0.982 121.060 120.200 -0.205 0.000 2.150 34 E HA -0.128 4.223 4.350 0.000 0.000 0.193 34 E C 2.096 178.664 176.600 -0.053 0.000 0.985 34 E CA 0.994 57.361 56.400 -0.056 0.000 0.814 34 E CB -0.239 29.449 29.700 -0.020 0.000 0.752 34 E HN 0.656 nan 8.360 nan 0.000 0.466 35 K N 0.316 120.642 120.400 -0.124 0.000 2.076 35 K HA 0.029 4.349 4.320 0.000 0.000 0.204 35 K C 2.371 178.966 176.600 -0.008 0.000 1.051 35 K CA 0.469 56.618 56.287 -0.231 0.000 0.949 35 K CB -0.099 32.001 32.500 -0.666 0.000 0.726 35 K HN 0.041 nan 8.250 nan 0.000 0.443 36 L N 1.242 122.574 121.223 0.180 0.000 2.079 36 L HA -0.191 4.149 4.340 0.000 0.000 0.210 36 L C 2.376 179.497 176.870 0.420 0.000 1.081 36 L CA 1.081 56.185 54.840 0.440 0.000 0.752 36 L CB -0.717 41.509 42.059 0.279 0.000 0.896 36 L HN 0.122 nan 8.230 nan 0.000 0.433 37 V N -3.294 116.764 119.914 0.240 0.000 2.913 37 V HA -0.192 3.929 4.120 0.000 0.000 0.260 37 V C 2.119 178.306 176.094 0.155 0.000 1.098 37 V CA 1.327 63.758 62.300 0.218 0.000 1.121 37 V CB -0.732 31.193 31.823 0.169 0.000 0.714 37 V HN 0.425 nan 8.190 nan 0.000 0.487 38 K N 0.314 120.793 120.400 0.132 0.000 2.116 38 K HA -0.012 4.308 4.320 0.000 0.000 0.203 38 K C 1.603 178.242 176.600 0.065 0.000 1.052 38 K CA 1.448 57.779 56.287 0.073 0.000 0.952 38 K CB -0.134 32.387 32.500 0.034 0.000 0.729 38 K HN 0.460 nan 8.250 nan 0.000 0.446 39 D N -0.899 119.580 120.400 0.132 0.000 2.355 39 D HA 0.039 4.679 4.640 0.000 0.000 0.206 39 D C 0.016 176.140 176.300 -0.293 0.000 1.010 39 D CA 0.715 54.688 54.000 -0.045 0.000 0.875 39 D CB 0.365 41.168 40.800 0.005 0.000 0.966 39 D HN 0.040 nan 8.370 nan 0.000 0.512 40 Y N -0.043 120.290 120.300 0.055 0.000 2.630 40 Y HA 0.206 4.756 4.550 -0.001 0.000 0.337 40 Y C 1.434 177.226 175.900 -0.181 0.000 1.051 40 Y CA -1.071 56.970 58.100 -0.098 0.000 1.121 40 Y CB 1.325 39.746 38.460 -0.065 0.000 1.299 40 Y HN -0.288 nan 8.280 nan 0.000 0.498 41 S N -0.505 115.055 115.700 -0.234 0.000 2.650 41 S HA 0.157 4.627 4.470 0.000 0.000 0.219 41 S C -0.149 174.327 174.600 -0.206 0.000 0.960 41 S CA -0.198 57.875 58.200 -0.213 0.000 0.925 41 S CB -1.025 62.035 63.200 -0.233 0.000 0.775 41 S HN 0.319 nan 8.310 nan 0.000 0.525 42 F N 1.603 121.569 119.950 0.026 0.000 2.506 42 F HA 0.391 4.917 4.527 -0.002 0.000 0.351 42 F C 0.566 176.334 175.800 -0.054 0.000 1.136 42 F CA -0.999 56.968 58.000 -0.054 0.000 1.298 42 F CB 0.424 39.418 39.000 -0.009 0.000 1.145 42 F HN -0.122 nan 8.300 nan 0.000 0.593 43 V N 2.510 122.471 119.914 0.077 0.000 2.427 43 V HA 0.147 4.267 4.120 0.000 0.000 0.286 43 V C -0.121 176.126 176.094 0.254 0.000 1.034 43 V CA -0.750 61.605 62.300 0.092 0.000 0.893 43 V CB 1.170 32.978 31.823 -0.025 0.000 0.982 43 V HN 0.726 nan 8.190 nan 0.000 0.452 44 H N 5.851 124.997 119.070 0.127 0.000 2.594 44 H HA 0.441 4.998 4.556 0.000 0.000 0.304 44 H C -1.511 173.882 175.328 0.109 0.000 1.068 44 H CA -0.985 55.128 56.048 0.109 0.000 1.308 44 H CB 1.093 30.900 29.762 0.075 0.000 1.409 44 H HN 0.334 nan 8.280 nan 0.000 0.460 45 L N 4.489 125.745 121.223 0.056 0.000 2.305 45 L HA 0.175 4.515 4.340 0.000 0.000 0.284 45 L C 0.014 176.793 176.870 -0.151 0.000 1.013 45 L CA -0.133 54.655 54.840 -0.086 0.000 0.819 45 L CB 1.478 43.550 42.059 0.022 0.000 1.227 45 L HN 0.538 nan 8.230 nan 0.000 0.417 46 S N 2.140 117.682 115.700 -0.264 0.000 2.433 46 S HA 0.619 5.090 4.470 0.000 0.000 0.310 46 S C 1.131 175.702 174.600 -0.050 0.000 1.097 46 S CA -0.016 58.111 58.200 -0.123 0.000 1.103 46 S CB 1.320 64.423 63.200 -0.162 0.000 0.992 46 S HN 0.737 nan 8.310 nan 0.000 0.469 47 A N 4.966 127.794 122.820 0.013 0.000 1.902 47 A HA 0.123 4.443 4.320 0.000 0.000 0.217 47 A C 2.092 179.685 177.584 0.016 0.000 1.181 47 A CA 1.773 53.826 52.037 0.026 0.000 0.623 47 A CB -1.451 17.620 19.000 0.119 0.000 0.818 47 A HN 1.040 nan 8.150 nan 0.000 0.443 48 G N -0.199 108.612 108.800 0.018 0.000 2.440 48 G HA2 -0.257 3.704 3.960 0.000 0.000 0.218 48 G HA3 -0.257 3.704 3.960 0.000 0.000 0.218 48 G C 1.164 176.058 174.900 -0.010 0.000 1.154 48 G CA 1.271 46.375 45.100 0.006 0.000 0.767 48 G HN 0.445 nan 8.290 nan 0.000 0.552 49 D N 0.464 120.849 120.400 -0.025 0.000 2.117 49 D HA -0.054 4.587 4.640 0.000 0.000 0.197 49 D C 2.682 178.963 176.300 -0.032 0.000 0.987 49 D CA 0.450 54.428 54.000 -0.036 0.000 0.829 49 D CB -0.311 40.449 40.800 -0.067 0.000 0.961 49 D HN 0.295 nan 8.370 nan 0.000 0.460 50 L N 0.122 121.323 121.223 -0.038 0.000 2.083 50 L HA -0.144 4.196 4.340 0.000 0.000 0.209 50 L C 2.517 179.374 176.870 -0.022 0.000 1.083 50 L CA 0.658 55.478 54.840 -0.034 0.000 0.752 50 L CB -0.334 41.697 42.059 -0.047 0.000 0.899 50 L HN 0.060 nan 8.230 nan 0.000 0.433 51 L N -0.785 120.429 121.223 -0.016 0.000 2.027 51 L HA -0.157 4.184 4.340 0.000 0.000 0.206 51 L C 2.821 179.690 176.870 -0.001 0.000 1.074 51 L CA 1.157 55.991 54.840 -0.010 0.000 0.745 51 L CB -0.418 41.639 42.059 -0.003 0.000 0.898 51 L HN 0.162 nan 8.230 nan 0.000 0.433 52 R N -0.211 120.288 120.500 -0.003 0.000 2.120 52 R HA -0.127 4.213 4.340 0.000 0.000 0.234 52 R C 2.358 178.660 176.300 0.004 0.000 1.123 52 R CA 1.187 57.288 56.100 0.001 0.000 0.975 52 R CB -0.369 29.928 30.300 -0.005 0.000 0.866 52 R HN 0.362 nan 8.270 nan 0.000 0.446 53 A N 0.934 123.754 122.820 -0.000 0.000 1.898 53 A HA -0.191 4.129 4.320 0.000 0.000 0.216 53 A C 2.015 179.608 177.584 0.015 0.000 1.181 53 A CA 1.472 53.511 52.037 0.003 0.000 0.620 53 A CB -0.285 18.713 19.000 -0.004 0.000 0.819 53 A HN 0.217 nan 8.150 nan 0.000 0.442 54 E N 0.066 120.278 120.200 0.019 0.000 2.106 54 E HA -0.232 4.118 4.350 0.000 0.000 0.192 54 E C 2.120 178.756 176.600 0.059 0.000 0.984 54 E CA 1.701 58.126 56.400 0.043 0.000 0.806 54 E CB -0.409 29.314 29.700 0.038 0.000 0.750 54 E HN 0.684 nan 8.360 nan 0.000 0.458 55 Q N -0.684 119.143 119.800 0.045 0.000 2.112 55 Q HA -0.128 4.212 4.340 0.000 0.000 0.206 55 Q C 1.675 177.697 176.000 0.036 0.000 0.987 55 Q CA 1.769 57.600 55.803 0.047 0.000 0.858 55 Q CB -0.448 28.309 28.738 0.031 0.000 0.905 55 Q HN 0.381 nan 8.270 nan 0.000 0.420 56 G N 0.159 108.975 108.800 0.026 0.000 3.042 56 G HA2 0.000 3.960 3.960 0.000 0.000 0.212 56 G HA3 0.000 3.960 3.960 0.000 0.000 0.212 56 G C 0.288 175.200 174.900 0.020 0.000 1.166 56 G CA -0.542 44.570 45.100 0.019 0.000 0.767 56 G HN 0.142 nan 8.290 nan 0.000 0.546 57 R N 1.258 121.774 120.500 0.027 0.000 2.421 57 R HA 0.418 4.759 4.340 0.000 0.000 0.305 57 R C 0.444 176.757 176.300 0.021 0.000 1.039 57 R CA -0.275 55.840 56.100 0.026 0.000 1.003 57 R CB 0.348 30.669 30.300 0.035 0.000 0.959 57 R HN 0.077 nan 8.270 nan 0.000 0.427 58 A N 3.384 126.213 122.820 0.014 0.000 2.545 58 A HA 0.329 4.649 4.320 0.000 0.000 0.253 58 A C 1.284 178.872 177.584 0.007 0.000 1.074 58 A CA 0.764 52.806 52.037 0.008 0.000 0.760 58 A CB -0.193 18.810 19.000 0.005 0.000 1.005 58 A HN 1.107 nan 8.150 nan 0.000 0.506 59 G N 1.441 110.241 108.800 -0.000 0.000 2.175 59 G HA2 -0.187 3.773 3.960 0.000 0.000 0.244 59 G HA3 -0.187 3.773 3.960 0.000 0.000 0.244 59 G C 0.655 175.546 174.900 -0.015 0.000 0.982 59 G CA 0.550 45.645 45.100 -0.008 0.000 0.641 59 G HN 1.815 nan 8.290 nan 0.000 0.527 60 S N -0.072 115.630 115.700 0.002 0.000 2.549 60 S HA 0.387 4.857 4.470 0.000 0.000 0.283 60 S C 1.351 175.911 174.600 -0.066 0.000 1.320 60 S CA 0.663 58.870 58.200 0.011 0.000 1.058 60 S CB 0.919 64.164 63.200 0.075 0.000 0.882 60 S HN 0.431 nan 8.310 nan 0.000 0.498 61 Q N 2.783 122.451 119.800 -0.221 0.000 2.403 61 Q HA 0.063 4.403 4.340 0.000 0.000 0.203 61 Q C -0.036 175.729 176.000 -0.392 0.000 0.932 61 Q CA 0.573 56.168 55.803 -0.347 0.000 0.945 61 Q CB 0.170 28.613 28.738 -0.492 0.000 1.045 61 Q HN 0.919 nan 8.270 nan 0.000 0.511 62 Y N -1.348 118.955 120.300 0.005 0.000 2.458 62 Y HA 0.222 4.773 4.550 0.001 0.000 0.256 62 Y C 1.998 177.901 175.900 0.005 0.000 1.159 62 Y CA -0.029 58.075 58.100 0.006 0.000 1.261 62 Y CB -0.081 38.384 38.460 0.008 0.000 1.119 62 Y HN 0.090 nan 8.280 nan 0.000 0.524 63 G N 0.515 109.380 108.800 0.109 0.000 2.529 63 G HA2 -0.268 3.692 3.960 0.000 0.000 0.219 63 G HA3 -0.268 3.692 3.960 0.000 0.000 0.219 63 G C 1.700 176.634 174.900 0.057 0.000 1.177 63 G CA 1.244 46.386 45.100 0.070 0.000 0.773 63 G HN 0.233 nan 8.290 nan 0.000 0.573 64 E N 0.021 120.247 120.200 0.044 0.000 2.072 64 E HA -0.023 4.327 4.350 0.000 0.000 0.191 64 E C 2.549 179.177 176.600 0.048 0.000 0.985 64 E CA 0.455 56.876 56.400 0.035 0.000 0.801 64 E CB -0.461 29.251 29.700 0.020 0.000 0.750 64 E HN 0.457 nan 8.360 nan 0.000 0.452 65 L N 0.787 122.054 121.223 0.074 0.000 1.990 65 L HA -0.212 4.128 4.340 0.000 0.000 0.213 65 L C 2.390 179.299 176.870 0.066 0.000 1.072 65 L CA 1.415 56.305 54.840 0.082 0.000 0.755 65 L CB -0.263 41.881 42.059 0.141 0.000 0.889 65 L HN 0.072 nan 8.230 nan 0.000 0.432 66 I N -0.193 120.422 120.570 0.076 0.000 2.179 66 I HA -0.347 3.824 4.170 0.000 0.000 0.242 66 I C 2.658 178.793 176.117 0.031 0.000 1.088 66 I CA 1.652 62.979 61.300 0.045 0.000 1.357 66 I CB -0.486 37.541 38.000 0.046 0.000 1.051 66 I HN 0.341 nan 8.210 nan 0.000 0.409 67 K N 1.450 121.869 120.400 0.033 0.000 2.044 67 K HA -0.243 4.077 4.320 0.000 0.000 0.210 67 K C 1.727 178.336 176.600 0.015 0.000 1.049 67 K CA 2.320 58.619 56.287 0.020 0.000 0.927 67 K CB -0.196 32.316 32.500 0.020 0.000 0.713 67 K HN 0.419 nan 8.250 nan 0.000 0.443 68 N N -0.323 118.388 118.700 0.019 0.000 2.216 68 N HA -0.111 4.630 4.740 0.000 0.000 0.183 68 N C 1.943 177.460 175.510 0.012 0.000 1.017 68 N CA 1.147 54.205 53.050 0.014 0.000 0.861 68 N CB -0.101 38.396 38.487 0.017 0.000 0.986 68 N HN 0.200 nan 8.380 nan 0.000 0.428 69 C N 0.774 120.084 119.300 0.016 0.000 2.432 69 C HA -0.053 4.407 4.460 0.000 0.000 0.277 69 C C 2.561 177.554 174.990 0.006 0.000 1.249 69 C CA 0.417 59.443 59.018 0.012 0.000 1.725 69 C CB -0.968 26.781 27.740 0.015 0.000 2.028 69 C HN 0.435 nan 8.230 nan 0.000 0.477 70 I N 0.684 121.256 120.570 0.005 0.000 2.163 70 I HA -0.248 3.923 4.170 0.000 0.000 0.243 70 I C 2.672 178.782 176.117 -0.011 0.000 1.085 70 I CA 1.687 62.985 61.300 -0.003 0.000 1.347 70 I CB -0.579 37.419 38.000 -0.003 0.000 1.044 70 I HN 0.388 nan 8.210 nan 0.000 0.408 71 K N 0.684 121.079 120.400 -0.008 0.000 2.147 71 K HA -0.181 4.139 4.320 0.000 0.000 0.205 71 K C 1.623 178.214 176.600 -0.015 0.000 1.049 71 K CA 1.272 57.551 56.287 -0.013 0.000 0.936 71 K CB 0.144 32.639 32.500 -0.008 0.000 0.722 71 K HN 0.214 nan 8.250 nan 0.000 0.446 72 E N -0.607 119.588 120.200 -0.008 0.000 2.479 72 E HA 0.028 4.379 4.350 0.000 0.000 0.193 72 E C 0.738 177.334 176.600 -0.006 0.000 1.049 72 E CA 0.668 57.065 56.400 -0.005 0.000 0.870 72 E CB 0.617 30.319 29.700 0.002 0.000 0.944 72 E HN 0.549 nan 8.360 nan 0.000 0.492 73 G N 2.277 111.070 108.800 -0.011 0.000 2.198 73 G HA2 -0.325 3.635 3.960 0.000 0.000 0.260 73 G HA3 -0.325 3.635 3.960 0.000 0.000 0.260 73 G C 0.100 175.005 174.900 0.010 0.000 1.025 73 G CA 0.453 45.548 45.100 -0.008 0.000 0.769 73 G HN 0.293 nan 8.290 nan 0.000 0.507 74 Q N -0.764 119.041 119.800 0.009 0.000 2.227 74 Q HA 0.560 4.900 4.340 0.000 0.000 0.245 74 Q C 0.556 176.564 176.000 0.012 0.000 0.926 74 Q CA -0.925 54.886 55.803 0.012 0.000 0.895 74 Q CB 1.254 29.998 28.738 0.009 0.000 1.230 74 Q HN 0.216 nan 8.270 nan 0.000 0.450 75 I N 2.392 122.967 120.570 0.009 0.000 2.379 75 I HA 0.051 4.221 4.170 0.000 0.000 0.290 75 I C 0.062 176.182 176.117 0.005 0.000 1.063 75 I CA -0.073 61.230 61.300 0.006 0.000 1.351 75 I CB 0.363 38.358 38.000 -0.009 0.000 1.410 75 I HN 0.372 nan 8.210 nan 0.000 0.505 76 V N 9.955 129.874 119.914 0.008 0.000 2.673 76 V HA 0.046 4.166 4.120 0.000 0.000 0.303 76 V C -1.767 174.327 176.094 -0.001 0.000 1.046 76 V CA -1.026 61.275 62.300 0.002 0.000 1.126 76 V CB 0.110 31.929 31.823 -0.006 0.000 0.934 76 V HN 0.625 nan 8.190 nan 0.000 0.487 77 P HA -0.065 nan 4.420 nan 0.000 0.261 77 P C 0.781 178.080 177.300 -0.001 0.000 1.165 77 P CA 0.374 63.472 63.100 -0.004 0.000 0.759 77 P CB 0.274 31.973 31.700 -0.001 0.000 0.772 78 Q N 2.608 122.420 119.800 0.020 0.000 2.181 78 Q HA -0.270 4.070 4.340 0.000 0.000 0.205 78 Q C 0.958 176.987 176.000 0.048 0.000 0.980 78 Q CA 1.788 57.627 55.803 0.060 0.000 0.862 78 Q CB -0.536 28.242 28.738 0.067 0.000 0.905 78 Q HN 0.432 nan 8.270 nan 0.000 0.429 79 E N 1.473 121.680 120.200 0.012 0.000 2.085 79 E HA -0.141 4.210 4.350 0.000 0.000 0.194 79 E C 1.947 178.512 176.600 -0.058 0.000 0.994 79 E CA 1.728 58.125 56.400 -0.004 0.000 0.801 79 E CB -0.275 29.428 29.700 0.004 0.000 0.743 79 E HN 0.483 nan 8.360 nan 0.000 0.453 80 I N 0.751 121.239 120.570 -0.137 0.000 2.193 80 I HA -0.226 3.944 4.170 0.000 0.000 0.240 80 I C 2.156 178.176 176.117 -0.162 0.000 1.084 80 I CA 1.372 62.494 61.300 -0.297 0.000 1.365 80 I CB -0.599 37.113 38.000 -0.480 0.000 1.064 80 I HN 0.101 nan 8.210 nan 0.000 0.410 81 T N 1.694 116.209 114.554 -0.065 0.000 2.684 81 T HA -0.144 4.206 4.350 0.000 0.000 0.267 81 T C 1.999 176.706 174.700 0.012 0.000 1.036 81 T CA 1.380 63.486 62.100 0.011 0.000 1.148 81 T CB -0.422 68.522 68.868 0.127 0.000 0.863 81 T HN 0.221 nan 8.240 nan 0.000 0.436 82 L N 0.657 121.917 121.223 0.062 0.000 2.083 82 L HA -0.086 4.255 4.340 0.000 0.000 0.209 82 L C 3.057 179.917 176.870 -0.016 0.000 1.083 82 L CA 1.140 56.009 54.840 0.049 0.000 0.752 82 L CB -0.679 41.446 42.059 0.111 0.000 0.899 82 L HN 0.263 nan 8.230 nan 0.000 0.433 83 A N 0.172 122.976 122.820 -0.027 0.000 1.902 83 A HA -0.162 4.158 4.320 0.000 0.000 0.217 83 A C 2.229 179.788 177.584 -0.041 0.000 1.181 83 A CA 1.408 53.426 52.037 -0.032 0.000 0.623 83 A CB -0.635 18.344 19.000 -0.035 0.000 0.818 83 A HN 0.365 nan 8.150 nan 0.000 0.443 84 L N -0.914 120.274 121.223 -0.059 0.000 2.056 84 L HA -0.121 4.220 4.340 0.000 0.000 0.207 84 L C 2.579 179.407 176.870 -0.070 0.000 1.078 84 L CA 0.849 55.655 54.840 -0.057 0.000 0.749 84 L CB -0.489 41.533 42.059 -0.062 0.000 0.901 84 L HN 0.360 nan 8.230 nan 0.000 0.433 85 L N -0.402 120.760 121.223 -0.101 0.000 2.056 85 L HA -0.199 4.142 4.340 0.000 0.000 0.207 85 L C 2.908 179.717 176.870 -0.101 0.000 1.078 85 L CA 1.146 55.902 54.840 -0.140 0.000 0.749 85 L CB -0.334 41.567 42.059 -0.264 0.000 0.901 85 L HN 0.266 nan 8.230 nan 0.000 0.433 86 R N 0.355 120.815 120.500 -0.067 0.000 2.081 86 R HA -0.171 4.170 4.340 0.000 0.000 0.235 86 R C 1.889 178.175 176.300 -0.022 0.000 1.131 86 R CA 1.939 58.015 56.100 -0.041 0.000 0.960 86 R CB -0.200 30.084 30.300 -0.027 0.000 0.856 86 R HN 0.513 nan 8.270 nan 0.000 0.436 87 N N -0.247 118.439 118.700 -0.023 0.000 2.166 87 N HA -0.143 4.597 4.740 0.000 0.000 0.186 87 N C 1.741 177.242 175.510 -0.015 0.000 1.019 87 N CA 0.947 53.992 53.050 -0.007 0.000 0.856 87 N CB -0.091 38.393 38.487 -0.005 0.000 0.993 87 N HN 0.251 nan 8.380 nan 0.000 0.426 88 A N 1.238 124.032 122.820 -0.043 0.000 1.930 88 A HA -0.043 4.277 4.320 0.000 0.000 0.217 88 A C 2.116 179.652 177.584 -0.079 0.000 1.175 88 A CA 0.833 52.843 52.037 -0.044 0.000 0.627 88 A CB -0.482 18.484 19.000 -0.057 0.000 0.815 88 A HN 0.162 nan 8.150 nan 0.000 0.443 89 I N -0.225 120.229 120.570 -0.193 0.000 2.202 89 I HA -0.221 3.949 4.170 0.000 0.000 0.242 89 I C 2.675 178.703 176.117 -0.148 0.000 1.091 89 I CA 1.425 62.472 61.300 -0.422 0.000 1.368 89 I CB -0.282 37.403 38.000 -0.525 0.000 1.058 89 I HN 0.234 nan 8.210 nan 0.000 0.410 90 S N 0.486 116.185 115.700 -0.001 0.000 2.356 90 S HA -0.205 4.265 4.470 0.000 0.000 0.223 90 S C 1.614 176.268 174.600 0.091 0.000 1.032 90 S CA 1.468 59.739 58.200 0.117 0.000 1.005 90 S CB -0.372 62.900 63.200 0.121 0.000 0.867 90 S HN 0.433 nan 8.310 nan 0.000 0.449 91 D N 1.435 121.870 120.400 0.057 0.000 2.149 91 D HA -0.072 4.568 4.640 0.000 0.000 0.198 91 D C 1.792 178.136 176.300 0.073 0.000 0.990 91 D CA 0.817 54.851 54.000 0.056 0.000 0.839 91 D CB -0.441 40.384 40.800 0.041 0.000 0.948 91 D HN 0.342 nan 8.370 nan 0.000 0.460 92 N N 0.309 119.077 118.700 0.114 0.000 2.135 92 N HA -0.086 4.654 4.740 0.000 0.000 0.186 92 N C 2.127 177.699 175.510 0.102 0.000 1.027 92 N CA 0.531 53.678 53.050 0.161 0.000 0.849 92 N CB -0.115 38.621 38.487 0.415 0.000 1.002 92 N HN 0.047 nan 8.380 nan 0.000 0.425 93 V N 2.359 122.367 119.914 0.156 0.000 2.392 93 V HA -0.242 3.878 4.120 0.000 0.000 0.249 93 V C 2.541 178.666 176.094 0.053 0.000 1.059 93 V CA 1.547 63.897 62.300 0.083 0.000 1.051 93 V CB -0.536 31.407 31.823 0.200 0.000 0.658 93 V HN 0.372 nan 8.190 nan 0.000 0.455 94 K N 0.828 121.281 120.400 0.088 0.000 2.063 94 K HA -0.166 4.155 4.320 0.000 0.000 0.208 94 K C 1.769 178.386 176.600 0.029 0.000 1.048 94 K CA 1.795 58.125 56.287 0.073 0.000 0.928 94 K CB -0.294 32.248 32.500 0.069 0.000 0.713 94 K HN 0.459 nan 8.250 nan 0.000 0.442 95 A N 1.148 123.970 122.820 0.004 0.000 2.291 95 A HA 0.051 4.371 4.320 0.000 0.000 0.220 95 A C -0.140 177.397 177.584 -0.078 0.000 1.262 95 A CA 0.181 52.206 52.037 -0.020 0.000 0.867 95 A CB -0.337 18.658 19.000 -0.009 0.000 0.888 95 A HN 0.604 nan 8.150 nan 0.000 0.487 96 N N -1.092 117.524 118.700 -0.139 0.000 2.747 96 N HA -0.126 4.614 4.740 0.000 0.000 0.249 96 N C -0.810 174.412 175.510 -0.479 0.000 1.107 96 N CA 1.146 54.019 53.050 -0.294 0.000 0.707 96 N CB -0.833 37.600 38.487 -0.091 0.000 1.054 96 N HN 0.427 nan 8.380 nan 0.000 0.555 97 K N 0.433 120.546 120.400 -0.479 0.000 2.293 97 K HA 0.336 4.656 4.320 0.000 0.000 0.267 97 K C 0.612 176.867 176.600 -0.576 0.000 1.010 97 K CA -0.370 55.654 56.287 -0.438 0.000 0.875 97 K CB 0.586 32.923 32.500 -0.272 0.000 1.106 97 K HN 0.142 nan 8.250 nan 0.000 0.450 98 H N 1.440 120.364 119.070 -0.244 0.000 2.893 98 H HA 0.237 4.794 4.556 0.001 0.000 0.270 98 H C -0.509 174.674 175.328 -0.243 0.000 1.095 98 H CA 0.023 55.986 56.048 -0.140 0.000 1.186 98 H CB 0.885 30.626 29.762 -0.035 0.000 1.562 98 H HN 0.261 nan 8.280 nan 0.000 0.536 99 K N 0.949 121.092 120.400 -0.428 0.000 2.323 99 K HA 0.428 4.748 4.320 0.000 0.000 0.259 99 K C -1.284 175.045 176.600 -0.451 0.000 0.947 99 K CA -0.466 55.709 56.287 -0.187 0.000 0.819 99 K CB 1.955 34.471 32.500 0.026 0.000 1.109 99 K HN -0.159 nan 8.250 nan 0.000 0.429 100 F N 2.107 122.159 119.950 0.170 0.000 2.551 100 F HA 0.429 4.955 4.527 -0.001 0.000 0.316 100 F C -0.244 175.512 175.800 -0.074 0.000 1.089 100 F CA -0.975 57.070 58.000 0.076 0.000 0.915 100 F CB 1.423 40.434 39.000 0.019 0.000 1.186 100 F HN 0.135 nan 8.300 nan 0.000 0.456 101 L N 4.576 125.869 121.223 0.117 0.000 2.277 101 L HA 0.491 4.831 4.340 0.000 0.000 0.284 101 L C -0.712 176.251 176.870 0.156 0.000 1.028 101 L CA -0.293 54.520 54.840 -0.046 0.000 0.835 101 L CB 0.939 42.941 42.059 -0.095 0.000 1.215 101 L HN 0.547 nan 8.230 nan 0.000 0.425 102 I N 2.922 123.567 120.570 0.124 0.000 2.306 102 I HA 0.131 4.301 4.170 0.000 0.000 0.288 102 I C -0.210 176.031 176.117 0.206 0.000 1.036 102 I CA -0.433 60.973 61.300 0.176 0.000 1.221 102 I CB 1.209 39.312 38.000 0.171 0.000 1.385 102 I HN 0.519 nan 8.210 nan 0.000 0.472 103 D N 5.626 126.158 120.400 0.220 0.000 2.249 103 D HA 0.422 5.062 4.640 0.000 0.000 0.246 103 D C 0.922 177.319 176.300 0.162 0.000 1.114 103 D CA 0.030 54.155 54.000 0.208 0.000 0.854 103 D CB 1.497 42.481 40.800 0.306 0.000 1.132 103 D HN 0.771 nan 8.370 nan 0.000 0.461 104 G N 2.458 111.344 108.800 0.143 0.000 2.132 104 G HA2 -0.193 3.767 3.960 0.000 0.000 0.234 104 G HA3 -0.193 3.767 3.960 0.000 0.000 0.234 104 G C -0.222 174.754 174.900 0.128 0.000 0.989 104 G CA 0.184 45.353 45.100 0.115 0.000 0.676 104 G HN 0.621 nan 8.290 nan 0.000 0.522 105 F N 1.345 121.233 119.950 -0.104 0.000 2.615 105 F HA 0.670 5.197 4.527 -0.001 0.000 0.312 105 F C -2.634 172.798 175.800 -0.614 0.000 1.119 105 F CA -2.210 55.634 58.000 -0.260 0.000 0.979 105 F CB 2.534 41.393 39.000 -0.236 0.000 1.266 105 F HN -0.054 nan 8.300 nan 0.000 0.444 106 P HA 0.365 nan 4.420 nan 0.000 0.288 106 P C -0.761 176.191 177.300 -0.580 0.000 1.267 106 P CA -0.344 61.905 63.100 -1.419 0.000 0.815 106 P CB 1.854 32.822 31.700 -1.220 0.000 0.989 107 R N 1.139 121.371 120.500 -0.448 0.000 2.432 107 R HA 0.233 4.574 4.340 0.000 0.000 0.260 107 R C 0.614 176.827 176.300 -0.146 0.000 0.935 107 R CA 0.116 56.115 56.100 -0.168 0.000 1.080 107 R CB 0.475 30.740 30.300 -0.059 0.000 1.155 107 R HN 0.446 nan 8.270 nan 0.000 0.531 108 K N -0.299 119.967 120.400 -0.223 0.000 2.546 108 K HA 0.188 4.508 4.320 0.000 0.000 0.264 108 K C 0.564 177.037 176.600 -0.212 0.000 0.937 108 K CA -0.667 55.517 56.287 -0.171 0.000 0.833 108 K CB 1.401 33.823 32.500 -0.129 0.000 1.378 108 K HN -0.232 nan 8.250 nan 0.000 0.432 109 M N 1.744 121.223 119.600 -0.202 0.000 2.108 109 M HA -0.171 4.309 4.480 0.000 0.000 0.261 109 M C 1.308 177.472 176.300 -0.227 0.000 1.066 109 M CA 1.942 57.083 55.300 -0.266 0.000 1.107 109 M CB -1.084 31.348 32.600 -0.281 0.000 1.356 109 M HN 0.786 nan 8.290 nan 0.000 0.406 110 D N 0.361 120.668 120.400 -0.155 0.000 2.092 110 D HA -0.261 4.379 4.640 0.000 0.000 0.193 110 D C 1.758 178.023 176.300 -0.058 0.000 0.994 110 D CA 1.979 55.921 54.000 -0.097 0.000 0.828 110 D CB -1.038 39.724 40.800 -0.062 0.000 0.963 110 D HN 0.661 nan 8.370 nan 0.000 0.450 111 Q N 0.383 120.135 119.800 -0.080 0.000 2.224 111 Q HA 0.072 4.412 4.340 0.000 0.000 0.203 111 Q C 2.205 178.193 176.000 -0.021 0.000 0.970 111 Q CA 1.394 57.188 55.803 -0.016 0.000 0.865 111 Q CB -0.296 28.386 28.738 -0.093 0.000 0.922 111 Q HN 0.331 nan 8.270 nan 0.000 0.445 112 A N 1.584 124.310 122.820 -0.156 0.000 1.873 112 A HA -0.082 4.238 4.320 0.000 0.000 0.215 112 A C 2.108 179.802 177.584 0.184 0.000 1.186 112 A CA 1.172 53.193 52.037 -0.028 0.000 0.616 112 A CB -0.514 18.425 19.000 -0.101 0.000 0.823 112 A HN 0.359 nan 8.150 nan 0.000 0.442 113 I N -0.218 120.367 120.570 0.024 0.000 2.252 113 I HA -0.188 3.982 4.170 0.000 0.000 0.245 113 I C 2.656 178.864 176.117 0.153 0.000 1.102 113 I CA 1.296 62.634 61.300 0.063 0.000 1.385 113 I CB -0.174 37.783 38.000 -0.073 0.000 1.064 113 I HN 0.204 nan 8.210 nan 0.000 0.414 114 S N 0.626 116.413 115.700 0.145 0.000 2.368 114 S HA -0.193 4.277 4.470 0.000 0.000 0.225 114 S C 1.880 176.619 174.600 0.231 0.000 1.030 114 S CA 1.393 59.686 58.200 0.156 0.000 0.999 114 S CB -0.485 62.798 63.200 0.138 0.000 0.844 114 S HN 0.386 nan 8.310 nan 0.000 0.459 115 F N 2.463 122.562 119.950 0.249 0.000 2.046 115 F HA -0.139 4.387 4.527 -0.002 0.000 0.297 115 F C 2.344 178.327 175.800 0.305 0.000 1.123 115 F CA 1.686 59.884 58.000 0.330 0.000 1.199 115 F CB -0.382 38.965 39.000 0.578 0.000 0.972 115 F HN 0.176 nan 8.300 nan 0.000 0.474 116 E N -0.202 120.385 120.200 0.645 0.000 2.204 116 E HA -0.248 4.103 4.350 0.000 0.000 0.195 116 E C 2.115 178.861 176.600 0.245 0.000 0.990 116 E CA 1.339 58.035 56.400 0.493 0.000 0.821 116 E CB -0.173 29.860 29.700 0.554 0.000 0.750 116 E HN 0.534 nan 8.360 nan 0.000 0.477 117 R N 0.540 121.150 120.500 0.183 0.000 2.140 117 R HA -0.010 4.330 4.340 0.000 0.000 0.213 117 R C 1.277 177.602 176.300 0.043 0.000 1.059 117 R CA 1.332 57.495 56.100 0.105 0.000 1.000 117 R CB 0.127 30.482 30.300 0.092 0.000 0.910 117 R HN -0.071 nan 8.270 nan 0.000 0.455 118 D N 0.022 120.427 120.400 0.009 0.000 2.338 118 D HA 0.163 4.803 4.640 0.000 0.000 0.208 118 D C 1.744 177.980 176.300 -0.107 0.000 0.997 118 D CA 0.750 54.723 54.000 -0.045 0.000 0.880 118 D CB 0.418 41.195 40.800 -0.038 0.000 0.980 118 D HN 0.291 nan 8.370 nan 0.000 0.509 119 I N -0.511 119.939 120.570 -0.201 0.000 3.325 119 I HA 0.125 4.295 4.170 0.000 0.000 0.237 119 I C 0.384 176.484 176.117 -0.028 0.000 1.068 119 I CA 0.075 61.236 61.300 -0.231 0.000 1.511 119 I CB 0.854 38.414 38.000 -0.733 0.000 1.409 119 I HN -0.243 nan 8.210 nan 0.000 0.464 120 V N 0.587 120.433 119.914 -0.112 0.000 3.108 120 V HA 0.222 4.342 4.120 0.000 0.000 0.287 120 V C -1.490 174.746 176.094 0.237 0.000 1.436 120 V CA -0.666 61.705 62.300 0.119 0.000 1.001 120 V CB 2.122 34.046 31.823 0.168 0.000 1.141 120 V HN 0.349 nan 8.190 nan 0.000 0.443 121 E N 2.708 123.031 120.200 0.205 0.000 2.316 121 E HA 0.492 4.842 4.350 0.000 0.000 0.275 121 E C 0.207 176.887 176.600 0.134 0.000 1.029 121 E CA 0.003 56.538 56.400 0.227 0.000 0.871 121 E CB 1.084 30.890 29.700 0.176 0.000 1.022 121 E HN 0.941 nan 8.360 nan 0.000 0.418 122 S N 3.636 119.361 115.700 0.042 0.000 2.579 122 S HA 0.096 4.566 4.470 0.000 0.000 0.275 122 S C 0.832 175.342 174.600 -0.150 0.000 1.345 122 S CA -0.461 57.570 58.200 -0.281 0.000 1.031 122 S CB 1.626 64.313 63.200 -0.854 0.000 0.892 122 S HN 0.608 nan 8.310 nan 0.000 0.529 123 K N 0.279 120.569 120.400 -0.184 0.000 1.980 123 K HA 0.147 4.467 4.320 0.000 0.000 0.208 123 K C 0.112 176.774 176.600 0.102 0.000 1.043 123 K CA 1.222 57.509 56.287 -0.001 0.000 0.938 123 K CB -0.148 32.373 32.500 0.036 0.000 0.724 123 K HN 0.788 nan 8.250 nan 0.000 0.438 124 F N -1.831 118.006 119.950 -0.189 0.000 2.741 124 F HA 0.465 4.993 4.527 0.003 0.000 0.313 124 F C -1.511 174.159 175.800 -0.216 0.000 1.153 124 F CA -1.646 56.250 58.000 -0.173 0.000 0.931 124 F CB 0.618 39.553 39.000 -0.108 0.000 1.335 124 F HN -0.334 nan 8.300 nan 0.000 0.460 125 I N 2.731 123.288 120.570 -0.021 0.000 2.354 125 I HA 0.450 4.620 4.170 0.000 0.000 0.292 125 I C -1.003 175.183 176.117 0.115 0.000 0.989 125 I CA -0.621 60.647 61.300 -0.054 0.000 1.188 125 I CB 1.534 39.501 38.000 -0.054 0.000 1.342 125 I HN 0.605 nan 8.210 nan 0.000 0.457 126 L N 7.754 128.992 121.223 0.024 0.000 2.262 126 L HA 0.471 4.811 4.340 0.000 0.000 0.288 126 L C -1.182 175.694 176.870 0.010 0.000 1.035 126 L CA -0.151 54.691 54.840 0.003 0.000 0.820 126 L CB 0.343 42.344 42.059 -0.096 0.000 1.204 126 L HN 0.393 nan 8.230 nan 0.000 0.424 127 F N 5.598 125.454 119.950 -0.157 0.000 2.411 127 F HA 0.475 5.002 4.527 -0.001 0.000 0.352 127 F C -0.898 174.787 175.800 -0.192 0.000 1.123 127 F CA -1.009 56.949 58.000 -0.070 0.000 1.044 127 F CB 0.697 39.716 39.000 0.031 0.000 1.135 127 F HN 0.300 nan 8.300 nan 0.000 0.461 128 F N 4.847 124.470 119.950 -0.545 0.000 2.462 128 F HA 0.161 4.689 4.527 0.003 0.000 0.354 128 F C 0.570 175.847 175.800 -0.872 0.000 1.192 128 F CA -0.482 57.206 58.000 -0.519 0.000 1.173 128 F CB -0.135 38.696 39.000 -0.282 0.000 1.402 128 F HN 0.360 nan 8.300 nan 0.000 0.595 129 D N 2.971 122.967 120.400 -0.673 0.000 2.382 129 D HA 0.064 4.704 4.640 0.000 0.000 0.259 129 D C -0.909 175.291 176.300 -0.167 0.000 1.224 129 D CA 0.438 54.170 54.000 -0.448 0.000 0.894 129 D CB 0.773 41.501 40.800 -0.121 0.000 1.127 129 D HN 0.474 nan 8.370 nan 0.000 0.487 130 c N 5.758 124.293 118.600 -0.108 0.000 2.535 130 c HA 0.497 5.067 4.570 0.000 0.000 0.319 130 c C -2.461 171.613 174.090 -0.027 0.000 1.171 130 c CA -1.596 54.699 56.329 -0.057 0.000 1.394 130 c CB 1.215 43.673 42.510 -0.087 0.000 1.990 130 c HN 0.515 nan 8.230 nan 0.000 0.466 131 P HA 0.176 nan 4.420 nan 0.000 0.271 131 P C 0.555 177.797 177.300 -0.097 0.000 1.218 131 P CA 0.255 63.332 63.100 -0.039 0.000 0.780 131 P CB 0.561 32.243 31.700 -0.029 0.000 0.901 132 E N 1.863 121.967 120.200 -0.160 0.000 2.106 132 E HA -0.224 4.126 4.350 0.000 0.000 0.192 132 E C 1.065 177.504 176.600 -0.268 0.000 0.984 132 E CA 1.226 57.409 56.400 -0.362 0.000 0.806 132 E CB -0.019 29.383 29.700 -0.497 0.000 0.750 132 E HN 0.519 nan 8.360 nan 0.000 0.458 133 D N 0.660 120.980 120.400 -0.134 0.000 2.178 133 D HA -0.195 4.445 4.640 0.000 0.000 0.201 133 D C 1.912 178.198 176.300 -0.024 0.000 0.980 133 D CA 0.643 54.609 54.000 -0.058 0.000 0.842 133 D CB -0.191 40.590 40.800 -0.033 0.000 0.948 133 D HN 0.254 nan 8.370 nan 0.000 0.472 134 I N 1.025 121.574 120.570 -0.034 0.000 2.233 134 I HA -0.132 4.038 4.170 0.000 0.000 0.243 134 I C 2.756 178.877 176.117 0.007 0.000 1.093 134 I CA 0.675 61.967 61.300 -0.013 0.000 1.380 134 I CB -0.827 37.161 38.000 -0.021 0.000 1.067 134 I HN 0.012 nan 8.210 nan 0.000 0.413 135 M N -0.040 119.561 119.600 0.002 0.000 2.108 135 M HA -0.236 4.244 4.480 0.000 0.000 0.261 135 M C 2.342 178.776 176.300 0.223 0.000 1.066 135 M CA 1.667 57.020 55.300 0.088 0.000 1.107 135 M CB -0.512 32.154 32.600 0.109 0.000 1.356 135 M HN 0.189 nan 8.290 nan 0.000 0.406 136 L N 1.242 122.620 121.223 0.258 0.000 2.017 136 L HA -0.213 4.128 4.340 0.000 0.000 0.208 136 L C 2.414 179.366 176.870 0.137 0.000 1.073 136 L CA 2.143 57.170 54.840 0.311 0.000 0.745 136 L CB -0.714 41.509 42.059 0.273 0.000 0.894 136 L HN 0.425 nan 8.230 nan 0.000 0.432 137 E N -0.986 119.262 120.200 0.079 0.000 2.106 137 E HA -0.256 4.094 4.350 0.000 0.000 0.192 137 E C 2.211 178.829 176.600 0.030 0.000 0.984 137 E CA 1.151 57.577 56.400 0.043 0.000 0.806 137 E CB -0.481 29.235 29.700 0.026 0.000 0.750 137 E HN 0.489 nan 8.360 nan 0.000 0.458 138 R N 0.511 121.028 120.500 0.029 0.000 2.092 138 R HA 0.003 4.343 4.340 0.000 0.000 0.231 138 R C 2.526 178.827 176.300 0.003 0.000 1.119 138 R CA 1.271 57.376 56.100 0.007 0.000 0.970 138 R CB -0.284 30.013 30.300 -0.005 0.000 0.864 138 R HN 0.248 nan 8.270 nan 0.000 0.440 139 L N 0.405 121.638 121.223 0.017 0.000 2.109 139 L HA -0.129 4.211 4.340 0.000 0.000 0.207 139 L C 2.255 179.116 176.870 -0.015 0.000 1.086 139 L CA 0.949 55.781 54.840 -0.013 0.000 0.760 139 L CB -0.281 41.756 42.059 -0.037 0.000 0.910 139 L HN 0.198 nan 8.230 nan 0.000 0.437 140 L N -0.815 120.411 121.223 0.004 0.000 2.093 140 L HA -0.154 4.186 4.340 0.000 0.000 0.208 140 L C 2.708 179.576 176.870 -0.004 0.000 1.085 140 L CA 0.868 55.708 54.840 0.000 0.000 0.755 140 L CB -0.434 41.634 42.059 0.014 0.000 0.904 140 L HN 0.230 nan 8.230 nan 0.000 0.435 141 E N 0.174 120.373 120.200 -0.002 0.000 2.077 141 E HA -0.219 4.131 4.350 0.000 0.000 0.193 141 E C 2.234 178.827 176.600 -0.012 0.000 0.989 141 E CA 1.023 57.419 56.400 -0.006 0.000 0.800 141 E CB -0.098 29.599 29.700 -0.005 0.000 0.746 141 E HN 0.326 nan 8.360 nan 0.000 0.452 142 R N -0.052 120.438 120.500 -0.016 0.000 2.096 142 R HA -0.093 4.248 4.340 0.000 0.000 0.235 142 R C 2.330 178.617 176.300 -0.022 0.000 1.127 142 R CA 1.371 57.458 56.100 -0.022 0.000 0.968 142 R CB -0.436 29.847 30.300 -0.028 0.000 0.861 142 R HN 0.186 nan 8.270 nan 0.000 0.440 143 G N 0.867 109.654 108.800 -0.022 0.000 2.440 143 G HA2 -0.262 3.698 3.960 0.000 0.000 0.218 143 G HA3 -0.262 3.698 3.960 0.000 0.000 0.218 143 G C 1.212 176.102 174.900 -0.016 0.000 1.154 143 G CA 0.731 45.817 45.100 -0.022 0.000 0.767 143 G HN 0.298 nan 8.290 nan 0.000 0.552 144 K N -0.224 120.169 120.400 -0.013 0.000 2.031 144 K HA -0.032 4.288 4.320 0.000 0.000 0.205 144 K C 2.829 179.422 176.600 -0.010 0.000 1.049 144 K CA 1.486 57.767 56.287 -0.010 0.000 0.939 144 K CB -0.347 32.149 32.500 -0.007 0.000 0.717 144 K HN 0.226 nan 8.250 nan 0.000 0.438 145 T N 0.682 115.229 114.554 -0.012 0.000 2.614 145 T HA -0.091 4.259 4.350 0.000 0.000 0.263 145 T C 2.076 176.769 174.700 -0.012 0.000 1.055 145 T CA 1.703 63.796 62.100 -0.012 0.000 1.162 145 T CB -0.127 68.733 68.868 -0.014 0.000 0.863 145 T HN 0.104 nan 8.240 nan 0.000 0.414 146 S N -0.527 115.164 115.700 -0.015 0.000 2.492 146 S HA 0.368 4.838 4.470 0.000 0.000 0.218 146 S C 1.602 176.194 174.600 -0.014 0.000 1.016 146 S CA 0.469 58.660 58.200 -0.014 0.000 0.916 146 S CB 0.243 63.434 63.200 -0.016 0.000 0.791 146 S HN 0.791 nan 8.310 nan 0.000 0.513 147 G N 2.384 111.175 108.800 -0.015 0.000 2.221 147 G HA2 -0.290 3.670 3.960 0.000 0.000 0.265 147 G HA3 -0.290 3.670 3.960 0.000 0.000 0.265 147 G C 0.004 174.895 174.900 -0.016 0.000 1.041 147 G CA -0.032 45.059 45.100 -0.015 0.000 0.807 147 G HN 0.418 nan 8.290 nan 0.000 0.502 148 R N 0.209 120.697 120.500 -0.020 0.000 2.537 148 R HA 0.354 4.694 4.340 0.000 0.000 0.280 148 R C 2.300 178.586 176.300 -0.023 0.000 1.058 148 R CA 0.576 56.663 56.100 -0.021 0.000 1.057 148 R CB 0.403 30.687 30.300 -0.027 0.000 0.973 148 R HN 0.560 nan 8.270 nan 0.000 0.438 149 S N 2.189 117.877 115.700 -0.020 0.000 2.365 149 S HA -0.217 4.253 4.470 0.000 0.000 0.225 149 S C 1.228 175.812 174.600 -0.027 0.000 1.039 149 S CA 1.718 59.906 58.200 -0.020 0.000 1.033 149 S CB -0.206 62.986 63.200 -0.014 0.000 0.887 149 S HN 0.836 nan 8.310 nan 0.000 0.447 150 D N 0.915 121.295 120.400 -0.034 0.000 2.363 150 D HA 0.020 4.660 4.640 0.000 0.000 0.226 150 D C -0.154 176.106 176.300 -0.067 0.000 1.020 150 D CA 0.202 54.173 54.000 -0.048 0.000 0.892 150 D CB -0.647 40.124 40.800 -0.049 0.000 0.900 150 D HN 0.280 nan 8.370 nan 0.000 0.531 151 D N 0.858 121.224 120.400 -0.057 0.000 3.038 151 D HA 0.094 4.734 4.640 0.000 0.000 0.243 151 D C -0.289 175.978 176.300 -0.055 0.000 1.245 151 D CA -0.144 53.817 54.000 -0.065 0.000 0.871 151 D CB -0.584 40.185 40.800 -0.050 0.000 1.089 151 D HN 0.506 nan 8.370 nan 0.000 0.464 152 N N -1.384 117.281 118.700 -0.059 0.000 2.335 152 N HA 0.198 4.938 4.740 0.000 0.000 0.304 152 N C 0.768 176.245 175.510 -0.054 0.000 1.135 152 N CA -0.788 52.236 53.050 -0.043 0.000 0.817 152 N CB 1.575 40.043 38.487 -0.032 0.000 1.294 152 N HN -0.224 nan 8.380 nan 0.000 0.497 153 I N 0.354 120.903 120.570 -0.035 0.000 2.248 153 I HA -0.237 3.933 4.170 0.000 0.000 0.248 153 I C 1.949 178.046 176.117 -0.033 0.000 1.107 153 I CA 1.651 62.933 61.300 -0.029 0.000 1.373 153 I CB -0.377 37.623 38.000 0.000 0.000 1.055 153 I HN 0.874 nan 8.210 nan 0.000 0.418 154 E N -0.367 119.817 120.200 -0.026 0.000 2.051 154 E HA -0.196 4.154 4.350 0.000 0.000 0.192 154 E C 2.204 178.781 176.600 -0.038 0.000 0.991 154 E CA 1.599 57.987 56.400 -0.021 0.000 0.799 154 E CB -0.056 29.637 29.700 -0.013 0.000 0.748 154 E HN 0.527 nan 8.360 nan 0.000 0.449 155 S N 0.445 116.112 115.700 -0.055 0.000 2.406 155 S HA -0.062 4.408 4.470 0.000 0.000 0.228 155 S C 1.948 176.470 174.600 -0.131 0.000 1.020 155 S CA 0.571 58.728 58.200 -0.071 0.000 0.965 155 S CB -0.112 63.050 63.200 -0.064 0.000 0.798 155 S HN 0.267 nan 8.310 nan 0.000 0.488 156 I N 1.542 122.003 120.570 -0.183 0.000 2.226 156 I HA -0.226 3.944 4.170 0.000 0.000 0.245 156 I C 2.336 178.193 176.117 -0.434 0.000 1.100 156 I CA 1.214 62.285 61.300 -0.381 0.000 1.374 156 I CB -0.238 37.548 38.000 -0.356 0.000 1.057 156 I HN 0.227 nan 8.210 nan 0.000 0.413 157 K N 0.874 121.183 120.400 -0.152 0.000 2.057 157 K HA -0.190 4.130 4.320 0.000 0.000 0.207 157 K C 2.105 178.725 176.600 0.033 0.000 1.049 157 K CA 1.374 57.674 56.287 0.022 0.000 0.931 157 K CB -0.131 32.404 32.500 0.059 0.000 0.714 157 K HN 0.286 nan 8.250 nan 0.000 0.440 158 K N 0.634 121.025 120.400 -0.015 0.000 2.057 158 K HA -0.130 4.190 4.320 0.000 0.000 0.207 158 K C 2.201 178.811 176.600 0.017 0.000 1.049 158 K CA 1.287 57.580 56.287 0.009 0.000 0.931 158 K CB -0.083 32.413 32.500 -0.007 0.000 0.714 158 K HN 0.088 nan 8.250 nan 0.000 0.440 159 R N -0.073 120.391 120.500 -0.059 0.000 2.081 159 R HA -0.081 4.259 4.340 0.000 0.000 0.235 159 R C 2.181 178.554 176.300 0.121 0.000 1.131 159 R CA 1.333 57.409 56.100 -0.040 0.000 0.960 159 R CB -0.282 29.912 30.300 -0.177 0.000 0.856 159 R HN 0.089 nan 8.270 nan 0.000 0.436 160 F N 1.496 121.510 119.950 0.108 0.000 2.134 160 F HA -0.155 4.372 4.527 0.000 0.000 0.299 160 F C 2.055 177.962 175.800 0.179 0.000 1.097 160 F CA 0.929 59.031 58.000 0.170 0.000 1.264 160 F CB -0.781 38.288 39.000 0.114 0.000 1.001 160 F HN -0.004 nan 8.300 nan 0.000 0.479 161 N N -0.249 118.625 118.700 0.291 0.000 2.084 161 N HA -0.143 4.598 4.740 0.000 0.000 0.190 161 N C 1.892 177.475 175.510 0.123 0.000 1.030 161 N CA 2.022 55.171 53.050 0.165 0.000 0.849 161 N CB -1.051 37.500 38.487 0.107 0.000 1.012 161 N HN 0.197 nan 8.380 nan 0.000 0.423 162 T N 1.140 115.772 114.554 0.129 0.000 2.746 162 T HA -0.110 4.240 4.350 0.000 0.000 0.267 162 T C 1.629 176.403 174.700 0.123 0.000 1.039 162 T CA 0.725 62.883 62.100 0.096 0.000 1.142 162 T CB -0.438 68.483 68.868 0.089 0.000 0.866 162 T HN 0.195 nan 8.240 nan 0.000 0.444 163 F N 2.396 122.400 119.950 0.090 0.000 2.069 163 F HA -0.110 4.416 4.527 -0.001 0.000 0.298 163 F C 1.998 177.850 175.800 0.086 0.000 1.113 163 F CA 1.394 59.458 58.000 0.106 0.000 1.214 163 F CB -0.330 38.778 39.000 0.180 0.000 0.978 163 F HN -0.070 nan 8.300 nan 0.000 0.474 164 K N 0.628 120.900 120.400 -0.214 0.000 2.025 164 K HA -0.118 4.202 4.320 0.000 0.000 0.207 164 K C 2.075 178.548 176.600 -0.211 0.000 1.049 164 K CA 2.004 58.112 56.287 -0.300 0.000 0.933 164 K CB -0.499 31.954 32.500 -0.079 0.000 0.714 164 K HN 0.395 nan 8.250 nan 0.000 0.438 165 E N -0.804 119.335 120.200 -0.101 0.000 2.072 165 E HA -0.078 4.272 4.350 0.000 0.000 0.190 165 E C 1.603 178.149 176.600 -0.091 0.000 0.982 165 E CA 1.551 57.905 56.400 -0.077 0.000 0.803 165 E CB 0.098 29.779 29.700 -0.032 0.000 0.755 165 E HN 0.237 nan 8.360 nan 0.000 0.453 166 T N -0.434 114.070 114.554 -0.082 0.000 3.045 166 T HA 0.041 4.392 4.350 0.000 0.000 0.239 166 T C 2.085 176.725 174.700 -0.100 0.000 1.008 166 T CA 0.533 62.586 62.100 -0.077 0.000 1.143 166 T CB 0.105 68.949 68.868 -0.039 0.000 0.894 166 T HN -0.036 nan 8.240 nan 0.000 0.451 167 S N 1.630 117.268 115.700 -0.103 0.000 2.395 167 S HA 0.078 4.548 4.470 0.000 0.000 0.225 167 S C 2.100 176.596 174.600 -0.174 0.000 1.027 167 S CA 0.642 58.796 58.200 -0.077 0.000 0.965 167 S CB -0.244 63.040 63.200 0.140 0.000 0.812 167 S HN 0.195 nan 8.310 nan 0.000 0.482 168 M N 1.129 120.505 119.600 -0.373 0.000 2.106 168 M HA -0.036 4.444 4.480 0.000 0.000 0.259 168 M C -1.007 175.173 176.300 -0.201 0.000 1.068 168 M CA 1.228 56.319 55.300 -0.348 0.000 1.100 168 M CB -2.631 29.722 32.600 -0.412 0.000 1.351 168 M HN 0.098 nan 8.290 nan 0.000 0.404 169 P HA -0.092 nan 4.420 nan 0.000 0.219 169 P C 1.774 179.020 177.300 -0.089 0.000 1.146 169 P CA 0.993 64.023 63.100 -0.116 0.000 0.808 169 P CB -0.080 31.551 31.700 -0.116 0.000 0.779 170 V N -0.575 119.286 119.914 -0.089 0.000 2.453 170 V HA -0.185 3.935 4.120 0.000 0.000 0.247 170 V C 2.241 178.384 176.094 0.083 0.000 1.048 170 V CA 1.359 63.641 62.300 -0.031 0.000 1.049 170 V CB -0.965 30.846 31.823 -0.021 0.000 0.672 170 V HN 0.065 nan 8.190 nan 0.000 0.457 171 I N 0.360 120.919 120.570 -0.018 0.000 2.252 171 I HA -0.170 4.000 4.170 0.000 0.000 0.245 171 I C 2.507 178.589 176.117 -0.059 0.000 1.102 171 I CA 1.480 62.726 61.300 -0.090 0.000 1.385 171 I CB -1.225 36.508 38.000 -0.445 0.000 1.064 171 I HN 0.448 nan 8.210 nan 0.000 0.414 172 E N -0.060 120.094 120.200 -0.077 0.000 2.110 172 E HA -0.271 4.079 4.350 0.000 0.000 0.193 172 E C 2.186 178.774 176.600 -0.019 0.000 0.988 172 E CA 1.300 57.669 56.400 -0.053 0.000 0.804 172 E CB -0.372 29.295 29.700 -0.055 0.000 0.745 172 E HN 0.478 nan 8.360 nan 0.000 0.458 173 Y N 0.614 120.819 120.300 -0.158 0.000 2.114 173 Y HA -0.248 4.305 4.550 0.005 0.000 0.284 173 Y C 1.809 177.580 175.900 -0.215 0.000 1.143 173 Y CA 1.531 59.485 58.100 -0.243 0.000 1.135 173 Y CB -0.415 37.796 38.460 -0.416 0.000 0.980 173 Y HN -0.069 nan 8.280 nan 0.000 0.499 174 F N 0.670 120.523 119.950 -0.161 0.000 2.293 174 F HA -0.057 4.468 4.527 -0.002 0.000 0.300 174 F C 2.442 178.148 175.800 -0.156 0.000 1.086 174 F CA 1.549 59.420 58.000 -0.214 0.000 1.375 174 F CB -0.664 38.325 39.000 -0.018 0.000 1.045 174 F HN 0.143 nan 8.300 nan 0.000 0.516 175 E N -0.105 120.119 120.200 0.040 0.000 2.106 175 E HA -0.186 4.164 4.350 0.000 0.000 0.192 175 E C 2.206 178.787 176.600 -0.032 0.000 0.984 175 E CA 1.707 58.110 56.400 0.005 0.000 0.806 175 E CB -0.060 29.628 29.700 -0.021 0.000 0.750 175 E HN 0.410 nan 8.360 nan 0.000 0.458 176 T N -1.487 113.017 114.554 -0.083 0.000 3.007 176 T HA -0.066 4.284 4.350 0.000 0.000 0.270 176 T C 1.306 175.950 174.700 -0.093 0.000 1.107 176 T CA 0.759 62.807 62.100 -0.088 0.000 1.118 176 T CB -0.066 68.737 68.868 -0.107 0.000 0.889 176 T HN 0.035 nan 8.240 nan 0.000 0.506 177 K N 1.039 121.373 120.400 -0.109 0.000 2.397 177 K HA 0.350 4.671 4.320 0.000 0.000 0.202 177 K C 0.417 177.015 176.600 -0.002 0.000 1.022 177 K CA 0.088 56.335 56.287 -0.067 0.000 1.141 177 K CB 0.370 32.812 32.500 -0.096 0.000 0.857 177 K HN 0.204 nan 8.250 nan 0.000 0.514 178 S N 1.113 116.813 115.700 -0.000 0.000 3.587 178 S HA -0.190 4.280 4.470 0.000 0.000 0.337 178 S C 0.462 175.081 174.600 0.032 0.000 1.119 178 S CA 1.163 59.370 58.200 0.011 0.000 0.976 178 S CB -1.186 62.013 63.200 -0.000 0.000 0.922 178 S HN 0.486 nan 8.310 nan 0.000 0.503 179 K N -0.047 120.395 120.400 0.070 0.000 2.373 179 K HA 0.267 4.587 4.320 0.000 0.000 0.202 179 K C -0.067 176.597 176.600 0.107 0.000 1.025 179 K CA 0.041 56.385 56.287 0.095 0.000 1.115 179 K CB 0.842 33.410 32.500 0.113 0.000 0.858 179 K HN 0.276 nan 8.250 nan 0.000 0.525 180 V N 1.977 121.944 119.914 0.089 0.000 2.427 180 V HA 0.220 4.340 4.120 0.000 0.000 0.286 180 V C -0.182 175.962 176.094 0.082 0.000 1.034 180 V CA -0.865 61.495 62.300 0.100 0.000 0.893 180 V CB 1.818 33.688 31.823 0.078 0.000 0.982 180 V HN -0.161 nan 8.190 nan 0.000 0.452 181 V N 6.136 126.115 119.914 0.108 0.000 2.350 181 V HA 0.447 4.567 4.120 0.000 0.000 0.285 181 V C 0.259 176.380 176.094 0.046 0.000 1.014 181 V CA -0.732 61.590 62.300 0.038 0.000 0.831 181 V CB 1.235 33.053 31.823 -0.009 0.000 1.000 181 V HN 0.798 nan 8.190 nan 0.000 0.433 182 R N 3.171 123.702 120.500 0.051 0.000 2.357 182 R HA 0.719 5.059 4.340 0.000 0.000 0.296 182 R C -1.022 175.229 176.300 -0.082 0.000 1.052 182 R CA -0.450 55.681 56.100 0.050 0.000 0.988 182 R CB 1.837 32.225 30.300 0.146 0.000 1.025 182 R HN 0.484 nan 8.270 nan 0.000 0.469 183 V N 3.676 123.467 119.914 -0.204 0.000 2.638 183 V HA 0.330 4.451 4.120 0.000 0.000 0.306 183 V C -0.048 175.970 176.094 -0.126 0.000 1.052 183 V CA -0.936 61.240 62.300 -0.206 0.000 0.885 183 V CB 2.088 33.674 31.823 -0.394 0.000 0.999 183 V HN 0.707 nan 8.190 nan 0.000 0.424 184 R N 2.122 122.600 120.500 -0.036 0.000 2.389 184 R HA 0.171 4.511 4.340 0.000 0.000 0.295 184 R C 1.208 177.547 176.300 0.065 0.000 1.075 184 R CA 0.083 56.184 56.100 0.002 0.000 1.005 184 R CB 0.571 30.875 30.300 0.007 0.000 0.987 184 R HN 1.034 nan 8.270 nan 0.000 0.452 185 c N 0.546 119.187 118.600 0.068 0.000 2.485 185 c HA 0.030 4.601 4.570 0.000 0.000 0.277 185 c C 1.019 175.130 174.090 0.034 0.000 1.376 185 c CA -0.104 56.279 56.329 0.089 0.000 1.759 185 c CB -0.530 41.999 42.510 0.030 0.000 1.970 185 c HN 0.794 nan 8.230 nan 0.000 0.509 186 D N 1.346 121.758 120.400 0.019 0.000 2.982 186 D HA 0.208 4.848 4.640 0.000 0.000 0.238 186 D C 0.434 176.744 176.300 0.015 0.000 1.168 186 D CA 0.385 54.391 54.000 0.010 0.000 0.947 186 D CB -0.575 40.227 40.800 0.002 0.000 1.147 186 D HN 0.644 nan 8.370 nan 0.000 0.450 187 R N -0.648 119.866 120.500 0.023 0.000 2.846 187 R HA 0.474 4.814 4.340 0.000 0.000 0.263 187 R C -0.147 176.168 176.300 0.025 0.000 1.080 187 R CA -0.936 55.179 56.100 0.026 0.000 0.961 187 R CB 1.179 31.500 30.300 0.035 0.000 1.231 187 R HN 0.193 nan 8.270 nan 0.000 0.465 188 S N -0.520 115.196 115.700 0.027 0.000 2.589 188 S HA 0.025 4.495 4.470 0.000 0.000 0.265 188 S C 1.390 176.011 174.600 0.035 0.000 1.342 188 S CA -0.771 57.443 58.200 0.023 0.000 1.005 188 S CB 0.851 64.066 63.200 0.023 0.000 0.909 188 S HN 0.345 nan 8.310 nan 0.000 0.555 189 V N 1.453 121.379 119.914 0.021 0.000 2.282 189 V HA -0.170 3.950 4.120 0.000 0.000 0.249 189 V C 2.767 178.906 176.094 0.075 0.000 1.057 189 V CA 2.222 64.536 62.300 0.023 0.000 1.032 189 V CB -1.007 30.806 31.823 -0.017 0.000 0.645 189 V HN 0.833 nan 8.190 nan 0.000 0.447 190 E N -0.139 120.103 120.200 0.070 0.000 2.072 190 E HA -0.178 4.172 4.350 0.000 0.000 0.191 190 E C 2.005 178.688 176.600 0.139 0.000 0.985 190 E CA 1.268 57.739 56.400 0.118 0.000 0.801 190 E CB -0.418 29.331 29.700 0.080 0.000 0.750 190 E HN 0.620 nan 8.360 nan 0.000 0.452 191 D N 0.203 120.659 120.400 0.093 0.000 2.144 191 D HA -0.087 4.553 4.640 0.000 0.000 0.200 191 D C 2.118 178.475 176.300 0.095 0.000 0.978 191 D CA 0.522 54.569 54.000 0.079 0.000 0.833 191 D CB -0.129 40.702 40.800 0.051 0.000 0.961 191 D HN -0.006 nan 8.370 nan 0.000 0.470 192 V N 0.670 120.654 119.914 0.117 0.000 2.343 192 V HA -0.264 3.857 4.120 0.000 0.000 0.247 192 V C 2.192 178.407 176.094 0.200 0.000 1.051 192 V CA 1.241 63.630 62.300 0.149 0.000 1.036 192 V CB -0.631 31.291 31.823 0.165 0.000 0.654 192 V HN 0.158 nan 8.190 nan 0.000 0.451 193 Y N 1.597 121.943 120.300 0.077 0.000 2.207 193 Y HA -0.208 4.343 4.550 0.002 0.000 0.287 193 Y C 2.430 178.378 175.900 0.081 0.000 1.156 193 Y CA 1.396 59.548 58.100 0.086 0.000 1.182 193 Y CB -0.205 38.297 38.460 0.071 0.000 0.979 193 Y HN 0.136 nan 8.280 nan 0.000 0.521 194 K N 0.136 120.553 120.400 0.029 0.000 2.057 194 K HA -0.161 4.159 4.320 0.000 0.000 0.207 194 K C 1.668 178.218 176.600 -0.083 0.000 1.049 194 K CA 1.678 57.929 56.287 -0.059 0.000 0.931 194 K CB -0.766 31.741 32.500 0.012 0.000 0.714 194 K HN 0.371 nan 8.250 nan 0.000 0.440 195 D N 0.428 120.808 120.400 -0.032 0.000 2.144 195 D HA -0.081 4.559 4.640 0.000 0.000 0.200 195 D C 2.015 178.271 176.300 -0.074 0.000 0.978 195 D CA 0.555 54.530 54.000 -0.041 0.000 0.833 195 D CB -0.110 40.680 40.800 -0.016 0.000 0.961 195 D HN -0.119 nan 8.370 nan 0.000 0.470 196 V N 0.879 120.753 119.914 -0.067 0.000 2.295 196 V HA -0.248 3.872 4.120 0.000 0.000 0.246 196 V C 2.474 178.473 176.094 -0.158 0.000 1.049 196 V CA 1.567 63.820 62.300 -0.079 0.000 1.024 196 V CB -0.467 31.393 31.823 0.062 0.000 0.648 196 V HN 0.223 nan 8.190 nan 0.000 0.447 197 Q N -0.534 119.100 119.800 -0.276 0.000 2.084 197 Q HA -0.279 4.061 4.340 0.000 0.000 0.202 197 Q C 2.121 178.076 176.000 -0.075 0.000 0.978 197 Q CA 2.054 57.741 55.803 -0.193 0.000 0.844 197 Q CB -0.280 28.305 28.738 -0.254 0.000 0.898 197 Q HN 0.665 nan 8.270 nan 0.000 0.426 198 D N 0.098 120.447 120.400 -0.085 0.000 2.104 198 D HA -0.148 4.492 4.640 0.000 0.000 0.194 198 D C 1.755 178.012 176.300 -0.071 0.000 0.994 198 D CA 1.463 55.429 54.000 -0.058 0.000 0.830 198 D CB -0.027 40.739 40.800 -0.056 0.000 0.959 198 D HN 0.265 nan 8.370 nan 0.000 0.452 199 A N -0.113 122.653 122.820 -0.091 0.000 1.883 199 A HA -0.155 4.165 4.320 0.000 0.000 0.217 199 A C 2.186 179.686 177.584 -0.139 0.000 1.186 199 A CA 1.278 53.242 52.037 -0.123 0.000 0.624 199 A CB -0.782 18.151 19.000 -0.112 0.000 0.822 199 A HN 0.274 nan 8.150 nan 0.000 0.444 200 I N -0.021 120.509 120.570 -0.066 0.000 2.226 200 I HA -0.219 3.952 4.170 0.000 0.000 0.245 200 I C 2.605 178.735 176.117 0.023 0.000 1.100 200 I CA 1.356 62.661 61.300 0.007 0.000 1.374 200 I CB -0.412 37.537 38.000 -0.085 0.000 1.057 200 I HN 0.259 nan 8.210 nan 0.000 0.413 201 R N 0.053 120.571 120.500 0.029 0.000 2.096 201 R HA -0.146 4.194 4.340 0.000 0.000 0.235 201 R C 1.637 177.930 176.300 -0.012 0.000 1.127 201 R CA 1.455 57.585 56.100 0.050 0.000 0.968 201 R CB -0.491 29.839 30.300 0.051 0.000 0.861 201 R HN 0.377 nan 8.270 nan 0.000 0.440 202 D N 0.002 120.362 120.400 -0.067 0.000 2.194 202 D HA -0.015 4.626 4.640 0.000 0.000 0.204 202 D C 1.426 177.629 176.300 -0.162 0.000 0.964 202 D CA 1.022 54.962 54.000 -0.101 0.000 0.846 202 D CB 0.106 40.837 40.800 -0.115 0.000 0.962 202 D HN 0.025 nan 8.370 nan 0.000 0.490 203 S N -0.095 115.446 115.700 -0.265 0.000 2.558 203 S HA 0.130 4.601 4.470 0.000 0.000 0.217 203 S C 1.144 175.619 174.600 -0.208 0.000 0.975 203 S CA -0.075 57.847 58.200 -0.464 0.000 0.912 203 S CB 0.548 62.968 63.200 -1.300 0.000 0.776 203 S HN 0.144 nan 8.310 nan 0.000 0.526 204 L N 0.000 121.205 121.223 -0.030 0.000 2.949 204 L HA 0.000 4.340 4.340 0.000 0.000 0.249 204 L CA 0.000 54.886 54.840 0.077 0.000 0.813 204 L CB 0.000 42.139 42.059 0.133 0.000 0.961 204 L HN 0.000 nan 8.230 nan 0.000 0.502