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 1vba_1_2 DATA FIRST_RESID 6 DATA SEQUENCE ACGYSDRVLQ LTLGNSTITT QEAANSVVAY GRWPEFIRDD EANPVDQPTE DATA SEQUENCE PDVATCRFYT LDTVMWGKES KGWWWKLPDA LRDMGLFGQN MYYHYLGRSG DATA SEQUENCE YTVHVQCNAS KFHQGALGVF AIPEYCLAGD SDKQRYTSYA NANPGERGGK DATA SEQUENCE FYSQFNKDNA VTSPKREFCP VDYLLGCGVL LGNAFVYPHQ IINLRTNNSA DATA SEQUENCE TIVLPYVNAL AIDSMVKHNN WGIAILPLSP LDFAQDSSVE IPITVTIAPM DATA SEQUENCE CSEFNGLRNV TAPKFQ 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.696 177.584 0.187 0.000 1.274 6 A CA 0.000 52.107 52.037 0.117 0.000 0.836 6 A CB 0.000 19.046 19.000 0.076 0.000 0.831 7 C N -1.949 117.416 119.300 0.109 0.000 5.885 7 C HA -0.175 4.285 4.460 -0.000 0.000 0.328 7 C C 1.955 176.884 174.990 -0.102 0.000 2.433 7 C CA 2.538 61.572 59.018 0.027 0.000 2.197 7 C CB -1.318 26.464 27.740 0.071 0.000 3.236 7 C HN 2.867 nan 8.230 nan 0.000 0.260 8 G N -2.980 105.717 108.800 -0.171 0.000 4.541 8 G HA2 0.250 4.210 3.960 -0.000 0.000 0.221 8 G HA3 0.250 4.210 3.960 -0.000 0.000 0.221 8 G C -0.301 174.460 174.900 -0.232 0.000 0.774 8 G CA 0.093 45.074 45.100 -0.199 0.000 1.044 8 G HN 0.529 nan 8.290 nan 0.000 0.768 9 Y N 1.404 121.699 120.300 -0.007 0.000 2.426 9 Y HA 0.588 5.138 4.550 0.000 0.000 0.344 9 Y C 1.016 176.912 175.900 -0.007 0.000 1.256 9 Y CA 0.868 58.963 58.100 -0.008 0.000 1.451 9 Y CB 1.368 39.822 38.460 -0.009 0.000 1.342 9 Y HN 0.177 nan 8.280 nan 0.000 0.600 10 S N -0.241 115.557 115.700 0.163 0.000 2.550 10 S HA 0.211 4.681 4.470 -0.000 0.000 0.270 10 S C 0.072 174.713 174.600 0.067 0.000 1.145 10 S CA -0.789 57.461 58.200 0.083 0.000 0.852 10 S CB 1.380 64.604 63.200 0.040 0.000 1.119 10 S HN 0.679 nan 8.310 nan 0.000 0.465 11 D N 1.378 121.805 120.400 0.045 0.000 2.218 11 D HA -0.012 4.628 4.640 -0.000 0.000 0.204 11 D C 1.743 178.059 176.300 0.027 0.000 0.976 11 D CA 1.299 55.318 54.000 0.032 0.000 0.853 11 D CB 0.171 40.985 40.800 0.024 0.000 0.939 11 D HN 0.580 nan 8.370 nan 0.000 0.481 12 R N -0.941 119.574 120.500 0.025 0.000 2.246 12 R HA 0.158 4.498 4.340 -0.000 0.000 0.199 12 R C -0.012 176.299 176.300 0.018 0.000 0.984 12 R CA 0.172 56.283 56.100 0.018 0.000 1.015 12 R CB 0.932 31.239 30.300 0.012 0.000 0.930 12 R HN -0.019 nan 8.270 nan 0.000 0.475 13 V N 3.039 122.969 119.914 0.026 0.000 2.350 13 V HA 0.382 4.502 4.120 -0.000 0.000 0.285 13 V C -0.586 175.528 176.094 0.033 0.000 1.014 13 V CA -0.583 61.730 62.300 0.023 0.000 0.831 13 V CB 1.431 33.264 31.823 0.017 0.000 1.000 13 V HN 0.099 nan 8.190 nan 0.000 0.433 14 L N 3.925 125.156 121.223 0.014 0.000 2.371 14 L HA 0.702 5.042 4.340 -0.000 0.000 0.262 14 L C -0.634 176.220 176.870 -0.025 0.000 1.006 14 L CA -0.676 54.169 54.840 0.007 0.000 0.818 14 L CB 2.380 44.441 42.059 0.003 0.000 1.354 14 L HN 0.553 nan 8.230 nan 0.000 0.415 15 Q N 2.362 122.151 119.800 -0.018 0.000 2.330 15 Q HA 0.643 4.983 4.340 -0.000 0.000 0.269 15 Q C -1.865 174.117 176.000 -0.030 0.000 1.022 15 Q CA -0.586 55.194 55.803 -0.039 0.000 0.796 15 Q CB 1.958 30.689 28.738 -0.012 0.000 1.271 15 Q HN 0.603 nan 8.270 nan 0.000 0.450 16 L N 3.347 124.530 121.223 -0.066 0.000 2.305 16 L HA 0.536 4.876 4.340 -0.000 0.000 0.284 16 L C -0.608 176.340 176.870 0.130 0.000 1.013 16 L CA -0.590 54.272 54.840 0.036 0.000 0.819 16 L CB 1.980 44.047 42.059 0.013 0.000 1.227 16 L HN 0.598 nan 8.230 nan 0.000 0.417 17 T N 4.904 119.545 114.554 0.144 0.000 2.786 17 T HA 0.645 4.995 4.350 -0.000 0.000 0.283 17 T C -0.384 174.376 174.700 0.099 0.000 0.992 17 T CA -0.334 61.848 62.100 0.138 0.000 0.954 17 T CB 1.184 70.087 68.868 0.058 0.000 0.934 17 T HN 0.305 nan 8.240 nan 0.000 0.440 18 L N 2.964 124.228 121.223 0.067 0.000 2.439 18 L HA 0.605 4.944 4.340 -0.000 0.000 0.270 18 L C 1.018 177.821 176.870 -0.113 0.000 0.972 18 L CA -0.471 54.294 54.840 -0.125 0.000 0.836 18 L CB 1.518 43.301 42.059 -0.459 0.000 1.255 18 L HN 0.936 nan 8.230 nan 0.000 0.404 19 G N 3.456 112.209 108.800 -0.078 0.000 2.583 19 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.292 19 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.292 19 G C 0.431 175.314 174.900 -0.029 0.000 1.203 19 G CA 0.639 45.705 45.100 -0.058 0.000 0.987 19 G HN 0.933 nan 8.290 nan 0.000 0.554 20 N N 1.065 119.747 118.700 -0.029 0.000 2.322 20 N HA 0.322 5.062 4.740 -0.000 0.000 0.216 20 N C 0.384 175.896 175.510 0.004 0.000 1.144 20 N CA 0.949 53.994 53.050 -0.009 0.000 0.830 20 N CB 0.138 38.620 38.487 -0.008 0.000 1.034 20 N HN 1.275 nan 8.380 nan 0.000 0.484 21 S N -1.539 114.178 115.700 0.027 0.000 2.502 21 S HA 0.650 5.120 4.470 -0.000 0.000 0.304 21 S C -0.657 174.035 174.600 0.154 0.000 1.097 21 S CA -0.587 57.668 58.200 0.092 0.000 1.045 21 S CB 1.913 65.209 63.200 0.159 0.000 1.019 21 S HN 0.027 nan 8.310 nan 0.000 0.481 22 T N 3.405 117.995 114.554 0.061 0.000 2.848 22 T HA 0.550 4.900 4.350 -0.000 0.000 0.285 22 T C -0.635 173.988 174.700 -0.129 0.000 0.995 22 T CA -0.475 61.627 62.100 0.004 0.000 0.970 22 T CB 0.678 69.543 68.868 -0.005 0.000 0.976 22 T HN 0.677 nan 8.240 nan 0.000 0.441 23 I N 3.370 123.789 120.570 -0.253 0.000 2.404 23 I HA 0.455 4.625 4.170 -0.000 0.000 0.293 23 I C 0.587 176.554 176.117 -0.250 0.000 0.992 23 I CA -0.769 60.309 61.300 -0.369 0.000 1.149 23 I CB 2.016 39.561 38.000 -0.758 0.000 1.315 23 I HN 0.638 nan 8.210 nan 0.000 0.446 24 T N 0.984 115.433 114.554 -0.174 0.000 2.888 24 T HA 0.593 4.943 4.350 -0.000 0.000 0.284 24 T C -0.434 174.216 174.700 -0.083 0.000 1.017 24 T CA -0.712 61.323 62.100 -0.110 0.000 1.022 24 T CB 2.034 70.863 68.868 -0.064 0.000 1.013 24 T HN 0.577 nan 8.240 nan 0.000 0.465 25 T N 1.423 115.948 114.554 -0.049 0.000 2.991 25 T HA 0.347 4.697 4.350 -0.000 0.000 0.303 25 T C 0.079 174.777 174.700 -0.003 0.000 1.015 25 T CA -0.569 61.528 62.100 -0.005 0.000 1.007 25 T CB 1.774 70.672 68.868 0.051 0.000 1.034 25 T HN 0.729 nan 8.240 nan 0.000 0.446 26 Q N 2.274 122.071 119.800 -0.005 0.000 2.282 26 Q HA 0.238 4.578 4.340 -0.000 0.000 0.206 26 Q C 0.148 176.147 176.000 -0.002 0.000 0.878 26 Q CA 0.288 56.088 55.803 -0.005 0.000 0.944 26 Q CB 0.766 29.497 28.738 -0.011 0.000 1.100 26 Q HN 0.682 nan 8.270 nan 0.000 0.509 27 E N 0.442 120.642 120.200 0.001 0.000 4.017 27 E HA 0.306 4.656 4.350 -0.000 0.000 0.205 27 E C -1.022 175.579 176.600 0.002 0.000 1.054 27 E CA -0.330 56.070 56.400 0.000 0.000 1.398 27 E CB 1.179 30.877 29.700 -0.005 0.000 1.164 27 E HN 0.152 nan 8.360 nan 0.000 0.445 28 A N 0.731 123.557 122.820 0.010 0.000 2.272 28 A HA 0.688 5.008 4.320 -0.000 0.000 0.275 28 A C 0.373 177.960 177.584 0.005 0.000 1.096 28 A CA -0.133 51.910 52.037 0.011 0.000 0.822 28 A CB 0.638 19.654 19.000 0.026 0.000 1.088 28 A HN 0.312 nan 8.150 nan 0.000 0.495 29 A N 1.999 124.818 122.820 -0.002 0.000 3.150 29 A HA 0.533 4.853 4.320 -0.000 0.000 0.328 29 A C 0.527 178.109 177.584 -0.003 0.000 1.104 29 A CA -0.215 51.821 52.037 -0.002 0.000 0.937 29 A CB -0.879 18.118 19.000 -0.006 0.000 1.073 29 A HN 1.171 nan 8.150 nan 0.000 0.497 30 N N 0.259 118.963 118.700 0.006 0.000 1.673 30 N HA -0.219 4.521 4.740 -0.000 0.000 0.120 30 N C -0.094 175.420 175.510 0.008 0.000 0.843 30 N CA 1.625 54.680 53.050 0.010 0.000 0.859 30 N CB -0.841 37.649 38.487 0.005 0.000 0.883 30 N HN 1.430 nan 8.380 nan 0.000 0.676 31 S N -1.564 114.140 115.700 0.007 0.000 2.547 31 S HA 0.656 5.126 4.470 -0.000 0.000 0.270 31 S C -0.938 173.652 174.600 -0.018 0.000 1.150 31 S CA -0.734 57.465 58.200 -0.001 0.000 0.850 31 S CB 1.896 65.115 63.200 0.031 0.000 1.118 31 S HN 0.506 nan 8.310 nan 0.000 0.461 32 V N 1.794 121.669 119.914 -0.065 0.000 2.472 32 V HA 0.569 4.689 4.120 -0.000 0.000 0.290 32 V C -0.537 175.489 176.094 -0.114 0.000 1.037 32 V CA -0.600 61.642 62.300 -0.097 0.000 0.908 32 V CB 1.692 33.417 31.823 -0.165 0.000 0.985 32 V HN 0.822 nan 8.190 nan 0.000 0.454 33 V N 4.330 124.195 119.914 -0.083 0.000 2.313 33 V HA 0.514 4.634 4.120 -0.000 0.000 0.278 33 V C 0.604 176.625 176.094 -0.122 0.000 1.017 33 V CA -0.845 61.388 62.300 -0.111 0.000 0.823 33 V CB 1.267 33.125 31.823 0.058 0.000 1.010 33 V HN 0.998 nan 8.190 nan 0.000 0.443 34 A N 4.383 127.073 122.820 -0.216 0.000 2.561 34 A HA 0.327 4.647 4.320 -0.000 0.000 0.251 34 A C 0.399 177.926 177.584 -0.095 0.000 1.062 34 A CA 0.351 52.217 52.037 -0.285 0.000 0.761 34 A CB -0.838 17.954 19.000 -0.348 0.000 0.986 34 A HN 1.121 nan 8.150 nan 0.000 0.510 35 Y N 0.376 120.734 120.300 0.097 0.000 4.079 35 Y HA -0.271 4.279 4.550 -0.000 0.000 0.223 35 Y C 1.686 177.637 175.900 0.084 0.000 1.155 35 Y CA 1.399 59.561 58.100 0.103 0.000 1.805 35 Y CB -1.869 36.669 38.460 0.129 0.000 1.571 35 Y HN 2.141 nan 8.280 nan 0.000 0.654 36 G N -0.587 108.306 108.800 0.154 0.000 2.166 36 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.260 36 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.260 36 G C 0.289 175.290 174.900 0.167 0.000 0.986 36 G CA 0.349 45.534 45.100 0.141 0.000 0.683 36 G HN 0.373 nan 8.290 nan 0.000 0.527 37 R N -0.520 120.084 120.500 0.174 0.000 2.310 37 R HA 0.237 4.577 4.340 -0.000 0.000 0.324 37 R C -0.081 176.305 176.300 0.143 0.000 0.955 37 R CA -0.814 55.394 56.100 0.180 0.000 0.830 37 R CB 0.930 31.341 30.300 0.185 0.000 1.154 37 R HN 0.329 nan 8.270 nan 0.000 0.458 38 W N 5.439 126.759 121.300 0.033 0.000 2.170 38 W HA 0.168 4.828 4.660 0.000 0.000 0.336 38 W C -1.968 174.550 176.519 -0.003 0.000 1.283 38 W CA -1.478 55.869 57.345 0.002 0.000 1.224 38 W CB 0.810 30.265 29.460 -0.009 0.000 1.132 38 W HN 0.311 nan 8.180 nan 0.000 0.571 39 P HA -0.067 nan 4.420 nan 0.000 0.265 39 P C -1.096 176.205 177.300 0.002 0.000 1.187 39 P CA 0.887 63.910 63.100 -0.129 0.000 0.766 39 P CB 0.513 32.044 31.700 -0.281 0.000 0.820 40 E N 0.859 121.026 120.200 -0.056 0.000 2.412 40 E HA 0.485 4.835 4.350 -0.000 0.000 0.279 40 E C -1.197 175.328 176.600 -0.125 0.000 0.984 40 E CA -0.879 55.495 56.400 -0.042 0.000 0.788 40 E CB 0.631 30.377 29.700 0.077 0.000 1.277 40 E HN 0.046 nan 8.360 nan 0.000 0.455 41 F N 0.942 120.883 119.950 -0.014 0.000 2.444 41 F HA 0.285 4.812 4.527 -0.000 0.000 0.331 41 F C 0.911 176.686 175.800 -0.043 0.000 1.167 41 F CA -0.429 57.541 58.000 -0.051 0.000 1.262 41 F CB 0.520 39.494 39.000 -0.044 0.000 1.196 41 F HN 0.341 nan 8.300 nan 0.000 0.583 42 I N 3.010 123.679 120.570 0.166 0.000 2.581 42 I HA 0.008 4.178 4.170 -0.000 0.000 0.285 42 I C 0.529 176.688 176.117 0.069 0.000 1.129 42 I CA 0.178 61.522 61.300 0.072 0.000 1.397 42 I CB 0.010 38.021 38.000 0.019 0.000 1.399 42 I HN 0.417 nan 8.210 nan 0.000 0.537 43 R N 4.630 125.166 120.500 0.060 0.000 2.623 43 R HA -0.035 4.305 4.340 -0.000 0.000 0.271 43 R C 0.896 177.211 176.300 0.026 0.000 1.043 43 R CA -0.297 55.829 56.100 0.043 0.000 1.083 43 R CB 0.435 30.761 30.300 0.044 0.000 0.974 43 R HN 0.531 nan 8.270 nan 0.000 0.436 44 D N 1.517 121.927 120.400 0.016 0.000 2.203 44 D HA -0.205 4.435 4.640 -0.000 0.000 0.199 44 D C 1.081 177.389 176.300 0.014 0.000 0.997 44 D CA 1.611 55.617 54.000 0.010 0.000 0.863 44 D CB -0.049 40.754 40.800 0.005 0.000 0.928 44 D HN 0.629 nan 8.370 nan 0.000 0.458 45 D N -0.226 120.185 120.400 0.017 0.000 2.340 45 D HA -0.064 4.576 4.640 -0.000 0.000 0.220 45 D C 0.819 177.132 176.300 0.022 0.000 1.039 45 D CA 0.317 54.328 54.000 0.018 0.000 0.866 45 D CB -0.185 40.626 40.800 0.018 0.000 0.913 45 D HN 0.253 nan 8.370 nan 0.000 0.523 46 E N -0.361 119.854 120.200 0.024 0.000 2.601 46 E HA 0.295 4.645 4.350 -0.000 0.000 0.219 46 E C 0.195 176.810 176.600 0.025 0.000 0.964 46 E CA -0.334 56.083 56.400 0.028 0.000 1.050 46 E CB 1.232 30.954 29.700 0.036 0.000 1.068 46 E HN 0.240 nan 8.360 nan 0.000 0.496 47 A N 1.507 124.338 122.820 0.019 0.000 2.445 47 A HA 0.112 4.432 4.320 -0.000 0.000 0.242 47 A C 0.595 178.189 177.584 0.017 0.000 1.075 47 A CA 0.127 52.172 52.037 0.014 0.000 0.777 47 A CB 0.385 19.392 19.000 0.010 0.000 1.013 47 A HN 0.242 nan 8.150 nan 0.000 0.493 48 N N 0.762 119.471 118.700 0.015 0.000 2.804 48 N HA 0.109 4.849 4.740 -0.000 0.000 0.250 48 N C -1.898 173.629 175.510 0.028 0.000 1.024 48 N CA -0.138 52.925 53.050 0.023 0.000 0.995 48 N CB 0.106 38.608 38.487 0.025 0.000 1.690 48 N HN 0.519 nan 8.380 nan 0.000 0.515 49 P HA 0.032 nan 4.420 nan 0.000 0.266 49 P C 1.002 178.325 177.300 0.038 0.000 1.215 49 P CA 0.121 63.247 63.100 0.043 0.000 0.763 49 P CB 1.092 32.816 31.700 0.040 0.000 0.806 50 V N 0.096 120.036 119.914 0.043 0.000 3.041 50 V HA -0.052 4.068 4.120 -0.000 0.000 0.260 50 V C 0.733 176.848 176.094 0.034 0.000 1.105 50 V CA 0.598 62.918 62.300 0.034 0.000 1.125 50 V CB -1.122 30.720 31.823 0.032 0.000 0.730 50 V HN 0.552 nan 8.190 nan 0.000 0.479 51 D N 1.143 121.572 120.400 0.048 0.000 2.382 51 D HA 0.051 4.691 4.640 -0.000 0.000 0.245 51 D C 0.233 176.558 176.300 0.042 0.000 1.120 51 D CA -0.358 53.672 54.000 0.051 0.000 0.890 51 D CB 1.140 41.984 40.800 0.074 0.000 1.201 51 D HN 0.396 nan 8.370 nan 0.000 0.433 52 Q N 2.566 122.386 119.800 0.034 0.000 2.262 52 Q HA 0.114 4.454 4.340 -0.000 0.000 0.298 52 Q C -2.251 173.769 176.000 0.033 0.000 1.083 52 Q CA -0.656 55.160 55.803 0.022 0.000 0.962 52 Q CB 0.283 29.031 28.738 0.017 0.000 1.104 52 Q HN 0.294 nan 8.270 nan 0.000 0.376 53 P HA 0.122 nan 4.420 nan 0.000 0.272 53 P C -0.978 176.342 177.300 0.034 0.000 1.230 53 P CA -0.270 62.840 63.100 0.018 0.000 0.788 53 P CB 0.691 32.383 31.700 -0.015 0.000 0.949 54 T N 1.334 115.927 114.554 0.066 0.000 2.767 54 T HA 0.295 4.645 4.350 -0.000 0.000 0.284 54 T C -0.139 174.652 174.700 0.151 0.000 0.973 54 T CA -0.486 61.673 62.100 0.099 0.000 0.996 54 T CB 0.497 69.440 68.868 0.125 0.000 0.927 54 T HN 0.310 nan 8.240 nan 0.000 0.456 55 E N 3.518 123.788 120.200 0.117 0.000 2.376 55 E HA 0.198 4.548 4.350 -0.000 0.000 0.236 55 E C -1.663 175.041 176.600 0.174 0.000 0.962 55 E CA -1.924 54.581 56.400 0.174 0.000 0.768 55 E CB 1.122 30.845 29.700 0.037 0.000 1.236 55 E HN 0.391 nan 8.360 nan 0.000 0.431 56 P HA -0.129 nan 4.420 nan 0.000 0.225 56 P C 0.318 177.705 177.300 0.145 0.000 1.148 56 P CA 0.787 63.982 63.100 0.159 0.000 0.779 56 P CB 0.287 32.084 31.700 0.162 0.000 0.780 57 D N -0.820 119.685 120.400 0.176 0.000 3.927 57 D HA -0.278 4.362 4.640 -0.000 0.000 0.142 57 D C 1.324 177.678 176.300 0.089 0.000 0.830 57 D CA 2.921 57.003 54.000 0.137 0.000 1.091 57 D CB -1.141 39.724 40.800 0.109 0.000 0.495 57 D HN -0.038 nan 8.370 nan 0.000 0.489 58 V N -1.934 118.013 119.914 0.055 0.000 2.453 58 V HA -0.064 4.056 4.120 -0.000 0.000 0.252 58 V C 2.430 178.542 176.094 0.031 0.000 1.068 58 V CA 3.154 65.467 62.300 0.022 0.000 1.070 58 V CB -1.646 30.185 31.823 0.014 0.000 0.664 58 V HN 0.702 nan 8.190 nan 0.000 0.461 59 A N 1.231 124.092 122.820 0.068 0.000 2.019 59 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 59 A C 2.389 180.074 177.584 0.168 0.000 1.164 59 A CA 2.599 54.694 52.037 0.097 0.000 0.644 59 A CB -0.839 18.220 19.000 0.098 0.000 0.805 59 A HN 0.858 nan 8.150 nan 0.000 0.449 60 T N -6.151 108.520 114.554 0.196 0.000 2.959 60 T HA 0.140 4.490 4.350 -0.000 0.000 0.254 60 T C 0.459 175.277 174.700 0.197 0.000 1.003 60 T CA 0.417 62.717 62.100 0.333 0.000 0.950 60 T CB -0.457 68.689 68.868 0.464 0.000 1.090 60 T HN 0.238 nan 8.240 nan 0.000 0.503 61 C N 4.060 123.384 119.300 0.041 0.000 2.364 61 C HA 0.729 5.189 4.460 -0.000 0.000 0.405 61 C C 0.490 175.336 174.990 -0.240 0.000 1.122 61 C CA -1.358 57.597 59.018 -0.105 0.000 1.601 61 C CB -1.976 25.716 27.740 -0.080 0.000 1.601 61 C HN 0.656 nan 8.230 nan 0.000 0.509 62 R N -0.779 119.502 120.500 -0.365 0.000 2.781 62 R HA 0.689 5.029 4.340 -0.000 0.000 0.269 62 R C -1.434 174.470 176.300 -0.659 0.000 1.025 62 R CA -0.785 55.017 56.100 -0.496 0.000 0.914 62 R CB 0.782 30.851 30.300 -0.386 0.000 1.236 62 R HN 0.057 nan 8.270 nan 0.000 0.465 63 F N 1.660 121.402 119.950 -0.348 0.000 2.438 63 F HA 0.294 4.821 4.527 -0.000 0.000 0.360 63 F C -0.421 175.178 175.800 -0.336 0.000 1.118 63 F CA -0.201 57.629 58.000 -0.283 0.000 1.164 63 F CB 0.306 39.205 39.000 -0.169 0.000 1.131 63 F HN 0.286 nan 8.300 nan 0.000 0.527 64 Y N 1.308 121.668 120.300 0.100 0.000 2.327 64 Y HA 0.325 4.875 4.550 0.000 0.000 0.336 64 Y C 0.704 176.616 175.900 0.020 0.000 1.035 64 Y CA -0.744 57.384 58.100 0.046 0.000 1.165 64 Y CB 0.853 39.318 38.460 0.007 0.000 1.181 64 Y HN 0.383 nan 8.280 nan 0.000 0.494 65 T N 5.641 120.281 114.554 0.144 0.000 2.744 65 T HA 0.444 4.794 4.350 -0.000 0.000 0.291 65 T C 0.243 174.949 174.700 0.010 0.000 0.957 65 T CA -0.690 61.432 62.100 0.035 0.000 1.002 65 T CB 0.083 68.954 68.868 0.004 0.000 0.919 65 T HN 0.373 nan 8.240 nan 0.000 0.468 66 L N 1.979 123.162 121.223 -0.067 0.000 2.475 66 L HA 0.342 4.682 4.340 -0.000 0.000 0.253 66 L C 0.697 177.539 176.870 -0.047 0.000 1.198 66 L CA -1.093 53.702 54.840 -0.075 0.000 0.814 66 L CB 0.275 42.219 42.059 -0.193 0.000 1.134 66 L HN 0.473 nan 8.230 nan 0.000 0.478 67 D N 0.612 121.012 120.400 -0.000 0.000 2.488 67 D HA 0.016 4.656 4.640 -0.000 0.000 0.238 67 D C 0.023 176.327 176.300 0.007 0.000 1.138 67 D CA 0.391 54.401 54.000 0.016 0.000 0.873 67 D CB 0.665 41.492 40.800 0.044 0.000 1.183 67 D HN 0.438 nan 8.370 nan 0.000 0.458 68 T N 1.229 115.778 114.554 -0.008 0.000 2.930 68 T HA 0.311 4.661 4.350 -0.000 0.000 0.306 68 T C 0.289 174.989 174.700 -0.001 0.000 1.045 68 T CA -0.545 61.538 62.100 -0.028 0.000 1.134 68 T CB 0.636 69.486 68.868 -0.031 0.000 0.961 68 T HN 0.201 nan 8.240 nan 0.000 0.545 69 V N 2.021 121.908 119.914 -0.045 0.000 2.581 69 V HA 0.669 4.789 4.120 -0.000 0.000 0.303 69 V C -0.247 175.837 176.094 -0.016 0.000 1.041 69 V CA -1.213 61.072 62.300 -0.026 0.000 0.907 69 V CB 1.704 33.430 31.823 -0.163 0.000 0.994 69 V HN 0.633 nan 8.190 nan 0.000 0.442 70 M N 3.952 123.626 119.600 0.125 0.000 2.188 70 M HA 0.335 4.815 4.480 -0.000 0.000 0.357 70 M C -0.834 175.706 176.300 0.400 0.000 1.204 70 M CA -0.298 55.112 55.300 0.185 0.000 1.095 70 M CB 1.245 33.943 32.600 0.163 0.000 1.604 70 M HN 1.021 nan 8.290 nan 0.000 0.464 71 W N 3.991 125.384 121.300 0.156 0.000 2.316 71 W HA 0.640 5.300 4.660 -0.000 0.000 0.308 71 W C -0.469 176.181 176.519 0.217 0.000 1.106 71 W CA -0.732 56.801 57.345 0.314 0.000 1.262 71 W CB 0.788 30.380 29.460 0.221 0.000 1.233 71 W HN 0.690 nan 8.180 nan 0.000 0.447 72 G N 4.086 113.136 108.800 0.417 0.000 2.816 72 G HA2 0.230 4.190 3.960 -0.000 0.000 0.288 72 G HA3 0.230 4.190 3.960 -0.000 0.000 0.288 72 G C 0.195 175.170 174.900 0.126 0.000 1.334 72 G CA -0.692 44.491 45.100 0.139 0.000 0.978 72 G HN 0.372 nan 8.290 nan 0.000 0.493 73 K N -0.290 120.142 120.400 0.054 0.000 2.281 73 K HA -0.070 4.250 4.320 -0.000 0.000 0.203 73 K C 1.199 177.870 176.600 0.119 0.000 1.046 73 K CA 0.991 57.322 56.287 0.072 0.000 0.938 73 K CB 0.229 32.756 32.500 0.044 0.000 0.737 73 K HN 0.377 nan 8.250 nan 0.000 0.458 74 E N 0.447 120.719 120.200 0.120 0.000 2.474 74 E HA 0.061 4.411 4.350 -0.000 0.000 0.195 74 E C -0.161 176.495 176.600 0.093 0.000 1.039 74 E CA 0.063 56.524 56.400 0.101 0.000 0.881 74 E CB 0.507 30.254 29.700 0.079 0.000 0.970 74 E HN -0.007 nan 8.360 nan 0.000 0.486 75 S N 2.006 117.800 115.700 0.157 0.000 2.509 75 S HA 0.048 4.518 4.470 -0.000 0.000 0.287 75 S C 1.145 175.666 174.600 -0.132 0.000 1.248 75 S CA 0.026 58.249 58.200 0.038 0.000 1.089 75 S CB 0.754 64.123 63.200 0.281 0.000 0.900 75 S HN -0.023 nan 8.310 nan 0.000 0.496 76 K N 2.176 122.417 120.400 -0.264 0.000 2.314 76 K HA 0.294 4.614 4.320 -0.000 0.000 0.198 76 K C 1.075 177.462 176.600 -0.356 0.000 1.045 76 K CA 0.586 56.740 56.287 -0.221 0.000 0.988 76 K CB -0.030 32.400 32.500 -0.118 0.000 0.783 76 K HN 0.865 nan 8.250 nan 0.000 0.484 77 G N -1.047 107.310 108.800 -0.738 0.000 2.333 77 G HA2 0.131 4.091 3.960 -0.000 0.000 0.330 77 G HA3 0.131 4.091 3.960 -0.000 0.000 0.330 77 G C -1.722 172.886 174.900 -0.487 0.000 1.465 77 G CA -1.082 43.650 45.100 -0.612 0.000 0.996 77 G HN 0.007 nan 8.290 nan 0.000 0.655 78 W N 0.423 121.854 121.300 0.219 0.000 2.844 78 W HA 0.721 5.381 4.660 -0.000 0.000 0.340 78 W C -0.367 176.178 176.519 0.043 0.000 1.093 78 W CA -1.253 56.037 57.345 -0.090 0.000 1.212 78 W CB 2.123 31.414 29.460 -0.281 0.000 1.422 78 W HN 0.838 nan 8.180 nan 0.000 0.515 79 W N 1.509 122.664 121.300 -0.242 0.000 2.950 79 W HA 0.663 5.323 4.660 -0.000 0.000 0.340 79 W C -1.669 174.602 176.519 -0.413 0.000 1.139 79 W CA -1.678 55.607 57.345 -0.100 0.000 1.188 79 W CB 1.128 30.572 29.460 -0.027 0.000 1.426 79 W HN 0.396 nan 8.180 nan 0.000 0.531 80 W N 1.755 123.324 121.300 0.448 0.000 2.962 80 W HA 0.413 5.073 4.660 0.000 0.000 0.341 80 W C -0.529 176.210 176.519 0.368 0.000 1.155 80 W CA -0.962 56.545 57.345 0.271 0.000 1.165 80 W CB 2.641 32.156 29.460 0.092 0.000 1.435 80 W HN 0.059 nan 8.180 nan 0.000 0.546 81 K N 2.125 122.829 120.400 0.508 0.000 2.318 81 K HA 0.690 5.010 4.320 -0.000 0.000 0.249 81 K C -0.894 175.831 176.600 0.208 0.000 0.942 81 K CA -1.030 55.468 56.287 0.351 0.000 0.808 81 K CB 2.306 35.003 32.500 0.329 0.000 1.189 81 K HN 0.390 nan 8.250 nan 0.000 0.428 82 L N 3.284 124.582 121.223 0.124 0.000 2.365 82 L HA 0.385 4.725 4.340 -0.000 0.000 0.273 82 L C -1.480 175.473 176.870 0.139 0.000 1.000 82 L CA -1.892 52.947 54.840 -0.002 0.000 0.819 82 L CB 2.493 44.316 42.059 -0.394 0.000 1.284 82 L HN 0.348 nan 8.230 nan 0.000 0.418 83 P HA -0.101 nan 4.420 nan 0.000 0.237 83 P C 0.702 178.142 177.300 0.232 0.000 1.178 83 P CA 0.570 63.850 63.100 0.300 0.000 0.766 83 P CB 0.412 32.410 31.700 0.496 0.000 0.876 84 D N 1.737 122.250 120.400 0.188 0.000 2.157 84 D HA -0.230 4.410 4.640 -0.000 0.000 0.191 84 D C 2.058 178.450 176.300 0.154 0.000 1.004 84 D CA 2.101 56.208 54.000 0.178 0.000 0.854 84 D CB -0.670 40.236 40.800 0.176 0.000 0.936 84 D HN 0.072 nan 8.370 nan 0.000 0.446 85 A N -0.444 122.465 122.820 0.150 0.000 2.076 85 A HA -0.080 4.240 4.320 -0.000 0.000 0.220 85 A C 2.103 179.724 177.584 0.062 0.000 1.160 85 A CA 1.090 53.203 52.037 0.126 0.000 0.653 85 A CB -0.521 18.534 19.000 0.092 0.000 0.801 85 A HN 0.437 nan 8.150 nan 0.000 0.455 86 L N -0.695 120.580 121.223 0.087 0.000 2.667 86 L HA 0.077 4.417 4.340 -0.000 0.000 0.232 86 L C 2.145 179.148 176.870 0.220 0.000 1.138 86 L CA 0.232 55.126 54.840 0.090 0.000 0.921 86 L CB -0.192 41.871 42.059 0.007 0.000 1.180 86 L HN 0.501 nan 8.230 nan 0.000 0.487 87 R N -0.397 120.221 120.500 0.197 0.000 2.139 87 R HA -0.161 4.179 4.340 -0.000 0.000 0.243 87 R C 0.293 176.742 176.300 0.248 0.000 1.145 87 R CA 1.640 57.861 56.100 0.201 0.000 0.976 87 R CB -0.446 30.025 30.300 0.285 0.000 0.866 87 R HN 0.241 nan 8.270 nan 0.000 0.449 88 D N -0.003 120.486 120.400 0.150 0.000 2.424 88 D HA 0.125 4.765 4.640 -0.000 0.000 0.220 88 D C -0.165 176.149 176.300 0.024 0.000 1.150 88 D CA 0.121 54.183 54.000 0.104 0.000 0.831 88 D CB 0.434 41.274 40.800 0.066 0.000 0.981 88 D HN 0.130 nan 8.370 nan 0.000 0.500 89 M N 1.002 120.569 119.600 -0.055 0.000 2.261 89 M HA 0.294 4.774 4.480 -0.000 0.000 0.349 89 M C 1.303 177.430 176.300 -0.288 0.000 1.305 89 M CA -0.143 54.961 55.300 -0.326 0.000 1.240 89 M CB 0.115 32.224 32.600 -0.819 0.000 1.394 89 M HN 0.113 nan 8.290 nan 0.000 0.438 90 G N 3.170 111.954 108.800 -0.026 0.000 2.627 90 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.312 90 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.312 90 G C 0.818 175.799 174.900 0.135 0.000 1.299 90 G CA 0.184 45.361 45.100 0.128 0.000 0.989 90 G HN 0.655 nan 8.290 nan 0.000 0.547 91 L N -0.023 121.315 121.223 0.191 0.000 2.376 91 L HA 0.131 4.471 4.340 -0.000 0.000 0.219 91 L C 2.554 179.506 176.870 0.137 0.000 1.133 91 L CA 1.148 56.074 54.840 0.144 0.000 0.816 91 L CB -0.358 41.782 42.059 0.136 0.000 0.933 91 L HN 0.485 nan 8.230 nan 0.000 0.449 92 F N 0.891 120.889 119.950 0.078 0.000 2.075 92 F HA -0.113 4.414 4.527 -0.000 0.000 0.297 92 F C 2.269 178.079 175.800 0.016 0.000 1.113 92 F CA 1.669 59.711 58.000 0.070 0.000 1.218 92 F CB -0.712 38.329 39.000 0.068 0.000 0.984 92 F HN -0.010 nan 8.300 nan 0.000 0.472 93 G N -0.080 108.715 108.800 -0.008 0.000 2.440 93 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 93 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 93 G C 1.503 176.403 174.900 0.001 0.000 1.154 93 G CA 0.814 45.885 45.100 -0.049 0.000 0.767 93 G HN 0.356 nan 8.290 nan 0.000 0.552 94 Q N 0.665 120.502 119.800 0.061 0.000 2.061 94 Q HA -0.082 4.258 4.340 -0.000 0.000 0.204 94 Q C 2.498 178.556 176.000 0.097 0.000 0.984 94 Q CA 1.037 56.931 55.803 0.152 0.000 0.846 94 Q CB -0.621 28.206 28.738 0.148 0.000 0.902 94 Q HN 0.498 nan 8.270 nan 0.000 0.421 95 N N 0.308 118.895 118.700 -0.188 0.000 2.166 95 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 95 N C 1.810 177.005 175.510 -0.525 0.000 1.019 95 N CA 0.944 53.696 53.050 -0.496 0.000 0.856 95 N CB -0.187 37.606 38.487 -1.156 0.000 0.993 95 N HN 0.269 nan 8.380 nan 0.000 0.426 96 M N -0.223 119.068 119.600 -0.515 0.000 2.108 96 M HA -0.209 4.271 4.480 -0.000 0.000 0.261 96 M C 1.262 177.463 176.300 -0.164 0.000 1.066 96 M CA 1.666 56.786 55.300 -0.299 0.000 1.107 96 M CB -0.066 32.187 32.600 -0.579 0.000 1.356 96 M HN 0.073 nan 8.290 nan 0.000 0.406 97 Y N -1.715 118.577 120.300 -0.014 0.000 2.519 97 Y HA -0.077 4.473 4.550 0.000 0.000 0.287 97 Y C 1.479 177.318 175.900 -0.102 0.000 1.128 97 Y CA 0.782 58.862 58.100 -0.033 0.000 1.282 97 Y CB -0.373 38.038 38.460 -0.081 0.000 1.027 97 Y HN 0.251 nan 8.280 nan 0.000 0.551 98 Y N -1.248 119.086 120.300 0.056 0.000 2.544 98 Y HA 0.031 4.581 4.550 0.000 0.000 0.286 98 Y C 0.136 175.920 175.900 -0.194 0.000 1.141 98 Y CA 0.313 58.352 58.100 -0.102 0.000 1.299 98 Y CB -0.155 38.157 38.460 -0.246 0.000 1.030 98 Y HN 0.059 nan 8.280 nan 0.000 0.543 99 H N -2.983 116.202 119.070 0.191 0.000 2.572 99 H HA 0.131 4.687 4.556 0.000 0.000 0.359 99 H C 0.217 175.691 175.328 0.245 0.000 1.134 99 H CA -0.915 55.261 56.048 0.213 0.000 1.187 99 H CB 0.881 30.784 29.762 0.235 0.000 1.597 99 H HN -0.083 nan 8.280 nan 0.000 0.524 100 Y N 2.206 122.643 120.300 0.229 0.000 2.224 100 Y HA 0.051 4.601 4.550 0.000 0.000 0.289 100 Y C -0.454 175.548 175.900 0.169 0.000 1.146 100 Y CA 1.298 59.496 58.100 0.164 0.000 1.182 100 Y CB 0.033 38.567 38.460 0.124 0.000 0.983 100 Y HN 0.389 nan 8.280 nan 0.000 0.524 101 L N -0.105 121.117 121.223 -0.001 0.000 2.354 101 L HA 0.725 5.065 4.340 -0.000 0.000 0.269 101 L C -0.115 176.740 176.870 -0.025 0.000 1.005 101 L CA -0.603 54.145 54.840 -0.153 0.000 0.819 101 L CB 2.192 44.081 42.059 -0.284 0.000 1.311 101 L HN 0.095 nan 8.230 nan 0.000 0.423 102 G N 1.467 110.182 108.800 -0.141 0.000 2.761 102 G HA2 0.616 4.576 3.960 -0.000 0.000 0.296 102 G HA3 0.616 4.576 3.960 -0.000 0.000 0.296 102 G C -1.641 172.984 174.900 -0.459 0.000 1.416 102 G CA -0.733 44.124 45.100 -0.405 0.000 1.105 102 G HN 0.665 nan 8.290 nan 0.000 0.565 103 R N -0.203 119.897 120.500 -0.667 0.000 2.803 103 R HA 0.913 5.253 4.340 -0.000 0.000 0.276 103 R C -0.737 175.201 176.300 -0.604 0.000 0.978 103 R CA -0.959 54.674 56.100 -0.779 0.000 0.939 103 R CB 2.367 31.945 30.300 -1.204 0.000 1.179 103 R HN 0.567 nan 8.270 nan 0.000 0.472 104 S N 0.067 115.510 115.700 -0.428 0.000 2.560 104 S HA 0.561 5.031 4.470 -0.000 0.000 0.283 104 S C -0.843 173.483 174.600 -0.456 0.000 1.141 104 S CA -0.380 57.574 58.200 -0.410 0.000 0.902 104 S CB 1.372 64.378 63.200 -0.323 0.000 1.104 104 S HN 0.978 nan 8.310 nan 0.000 0.454 105 G N 1.700 110.183 108.800 -0.528 0.000 2.535 105 G HA2 0.721 4.681 3.960 -0.000 0.000 0.303 105 G HA3 0.721 4.681 3.960 -0.000 0.000 0.303 105 G C -1.804 172.570 174.900 -0.877 0.000 1.237 105 G CA -0.389 44.423 45.100 -0.479 0.000 0.986 105 G HN 0.601 nan 8.290 nan 0.000 0.494 106 Y N -1.946 118.203 120.300 -0.251 0.000 2.513 106 Y HA 0.418 4.968 4.550 0.000 0.000 0.340 106 Y C 0.074 175.787 175.900 -0.311 0.000 1.055 106 Y CA -0.810 57.125 58.100 -0.274 0.000 1.020 106 Y CB 2.307 40.612 38.460 -0.259 0.000 1.301 106 Y HN 0.413 nan 8.280 nan 0.000 0.453 107 T N 3.103 117.598 114.554 -0.098 0.000 2.743 107 T HA 0.463 4.813 4.350 -0.000 0.000 0.292 107 T C -0.544 174.181 174.700 0.042 0.000 0.972 107 T CA -0.503 61.557 62.100 -0.065 0.000 0.967 107 T CB 0.373 69.255 68.868 0.023 0.000 0.926 107 T HN 0.312 nan 8.240 nan 0.000 0.459 108 V N 4.443 124.331 119.914 -0.044 0.000 2.407 108 V HA 0.296 4.416 4.120 -0.000 0.000 0.278 108 V C -0.263 175.832 176.094 0.003 0.000 1.037 108 V CA -0.640 61.627 62.300 -0.055 0.000 0.900 108 V CB 0.884 32.605 31.823 -0.171 0.000 0.983 108 V HN 0.823 nan 8.190 nan 0.000 0.459 109 H N 3.732 122.733 119.070 -0.114 0.000 2.792 109 H HA 0.574 5.130 4.556 0.000 0.000 0.298 109 H C -0.870 174.343 175.328 -0.191 0.000 1.042 109 H CA -0.363 55.591 56.048 -0.158 0.000 1.300 109 H CB 1.367 30.999 29.762 -0.216 0.000 1.431 109 H HN 0.418 nan 8.280 nan 0.000 0.496 110 V N 5.702 125.335 119.914 -0.469 0.000 2.465 110 V HA 0.253 4.373 4.120 -0.000 0.000 0.279 110 V C -0.143 175.651 176.094 -0.500 0.000 1.045 110 V CA -0.483 61.563 62.300 -0.424 0.000 0.938 110 V CB 1.356 32.991 31.823 -0.313 0.000 0.986 110 V HN 0.771 nan 8.190 nan 0.000 0.467 111 Q N 3.234 122.810 119.800 -0.373 0.000 2.333 111 Q HA 0.613 4.953 4.340 -0.000 0.000 0.268 111 Q C -0.808 175.084 176.000 -0.180 0.000 1.007 111 Q CA -0.206 55.430 55.803 -0.278 0.000 0.810 111 Q CB 2.012 30.626 28.738 -0.207 0.000 1.264 111 Q HN 0.773 nan 8.270 nan 0.000 0.452 112 C N 4.880 124.103 119.300 -0.128 0.000 3.102 112 C HA 0.387 4.847 4.460 -0.000 0.000 0.363 112 C C -1.235 173.742 174.990 -0.023 0.000 1.048 112 C CA -0.721 58.267 59.018 -0.049 0.000 1.330 112 C CB -0.309 27.433 27.740 0.003 0.000 1.771 112 C HN 1.002 nan 8.230 nan 0.000 0.526 113 N N 3.786 122.457 118.700 -0.048 0.000 2.472 113 N HA 0.812 5.552 4.740 -0.000 0.000 0.289 113 N C -0.021 175.415 175.510 -0.123 0.000 1.156 113 N CA 0.094 53.105 53.050 -0.065 0.000 0.940 113 N CB 2.375 40.821 38.487 -0.069 0.000 1.200 113 N HN 0.697 nan 8.380 nan 0.000 0.511 114 A N 0.898 123.614 122.820 -0.173 0.000 2.363 114 A HA 0.637 4.957 4.320 -0.000 0.000 0.180 114 A C -0.526 176.858 177.584 -0.333 0.000 1.219 114 A CA 0.385 52.175 52.037 -0.411 0.000 1.864 114 A CB -0.073 18.615 19.000 -0.520 0.000 2.313 114 A HN 1.018 nan 8.150 nan 0.000 0.894 115 S N -1.393 114.186 115.700 -0.201 0.000 2.588 115 S HA 0.426 4.896 4.470 -0.000 0.000 0.269 115 S C -0.277 174.465 174.600 0.237 0.000 1.157 115 S CA -0.282 57.980 58.200 0.105 0.000 0.824 115 S CB 1.303 64.673 63.200 0.284 0.000 1.126 115 S HN 0.414 nan 8.310 nan 0.000 0.464 116 K N 0.294 120.831 120.400 0.229 0.000 2.442 116 K HA -0.012 4.308 4.320 -0.000 0.000 0.199 116 K C 0.333 176.874 176.600 -0.099 0.000 1.044 116 K CA 1.264 57.573 56.287 0.037 0.000 0.941 116 K CB -0.556 31.890 32.500 -0.090 0.000 0.759 116 K HN 0.679 nan 8.250 nan 0.000 0.472 117 F N -0.729 119.344 119.950 0.205 0.000 2.731 117 F HA 0.130 4.657 4.527 0.000 0.000 0.298 117 F C 0.963 176.926 175.800 0.273 0.000 1.106 117 F CA -0.409 57.717 58.000 0.210 0.000 1.329 117 F CB -0.082 39.057 39.000 0.232 0.000 1.100 117 F HN -0.048 nan 8.300 nan 0.000 0.592 118 H N 0.036 119.315 119.070 0.349 0.000 2.534 118 H HA 0.496 5.052 4.556 0.000 0.000 0.364 118 H C -0.095 175.305 175.328 0.121 0.000 1.328 118 H CA -0.204 55.990 56.048 0.243 0.000 1.415 118 H CB 0.533 30.331 29.762 0.061 0.000 1.573 118 H HN 0.013 nan 8.280 nan 0.000 0.601 119 Q N -0.083 119.838 119.800 0.201 0.000 2.353 119 Q HA 0.532 4.872 4.340 -0.000 0.000 0.275 119 Q C -1.425 174.630 176.000 0.091 0.000 1.029 119 Q CA -0.485 55.391 55.803 0.121 0.000 0.848 119 Q CB 2.283 31.076 28.738 0.092 0.000 1.390 119 Q HN 1.007 nan 8.270 nan 0.000 0.401 120 G N 0.598 109.491 108.800 0.156 0.000 2.337 120 G HA2 0.474 4.434 3.960 -0.000 0.000 0.310 120 G HA3 0.474 4.434 3.960 -0.000 0.000 0.310 120 G C -1.970 173.166 174.900 0.393 0.000 1.534 120 G CA -0.226 45.045 45.100 0.286 0.000 0.982 120 G HN 0.795 nan 8.290 nan 0.000 0.672 121 A N 0.784 123.856 122.820 0.420 0.000 2.402 121 A HA 0.783 5.103 4.320 -0.000 0.000 0.291 121 A C -0.460 177.206 177.584 0.137 0.000 1.051 121 A CA -0.532 51.659 52.037 0.256 0.000 0.716 121 A CB 1.054 20.155 19.000 0.168 0.000 1.223 121 A HN 1.095 nan 8.150 nan 0.000 0.425 122 L N 2.464 123.677 121.223 -0.017 0.000 2.276 122 L HA 0.546 4.886 4.340 -0.000 0.000 0.286 122 L C 0.960 177.747 176.870 -0.138 0.000 1.061 122 L CA -0.468 54.263 54.840 -0.181 0.000 0.807 122 L CB 1.628 43.491 42.059 -0.326 0.000 1.177 122 L HN 0.828 nan 8.230 nan 0.000 0.429 123 G N 3.349 112.061 108.800 -0.147 0.000 2.350 123 G HA2 0.460 4.420 3.960 -0.000 0.000 0.306 123 G HA3 0.460 4.420 3.960 -0.000 0.000 0.306 123 G C -0.468 174.065 174.900 -0.613 0.000 1.094 123 G CA -0.259 44.603 45.100 -0.397 0.000 0.953 123 G HN 0.334 nan 8.290 nan 0.000 0.420 124 V N 3.625 123.122 119.914 -0.696 0.000 2.333 124 V HA 0.440 4.560 4.120 -0.000 0.000 0.274 124 V C -0.776 174.960 176.094 -0.596 0.000 1.028 124 V CA -0.541 61.480 62.300 -0.466 0.000 0.851 124 V CB 0.028 31.686 31.823 -0.275 0.000 1.000 124 V HN 0.538 nan 8.190 nan 0.000 0.456 125 F N 2.832 122.738 119.950 -0.075 0.000 2.493 125 F HA 0.750 5.277 4.527 -0.000 0.000 0.329 125 F C 0.455 176.191 175.800 -0.107 0.000 1.126 125 F CA -0.828 57.119 58.000 -0.088 0.000 0.937 125 F CB 1.731 40.638 39.000 -0.155 0.000 1.146 125 F HN 0.473 nan 8.300 nan 0.000 0.442 126 A N 5.248 128.111 122.820 0.072 0.000 2.260 126 A HA 0.747 5.067 4.320 -0.000 0.000 0.312 126 A C -0.521 177.146 177.584 0.138 0.000 1.321 126 A CA -0.411 51.640 52.037 0.024 0.000 0.928 126 A CB -0.192 18.683 19.000 -0.208 0.000 1.158 126 A HN 0.770 nan 8.150 nan 0.000 0.542 127 I N 4.932 125.511 120.570 0.015 0.000 2.355 127 I HA 0.309 4.479 4.170 -0.000 0.000 0.288 127 I C -2.259 173.733 176.117 -0.209 0.000 0.999 127 I CA -2.395 58.653 61.300 -0.420 0.000 1.163 127 I CB 2.220 39.633 38.000 -0.978 0.000 1.316 127 I HN 0.407 nan 8.210 nan 0.000 0.454 128 P HA 0.018 nan 4.420 nan 0.000 0.268 128 P C -0.332 176.780 177.300 -0.313 0.000 1.205 128 P CA 0.173 62.885 63.100 -0.647 0.000 0.771 128 P CB 0.369 31.741 31.700 -0.546 0.000 0.858 129 E N 0.313 120.371 120.200 -0.238 0.000 2.238 129 E HA -0.270 4.080 4.350 -0.000 0.000 0.219 129 E C -0.413 176.193 176.600 0.010 0.000 1.275 129 E CA 0.649 57.012 56.400 -0.062 0.000 0.714 129 E CB -2.081 27.591 29.700 -0.046 0.000 1.154 129 E HN 0.502 nan 8.360 nan 0.000 0.363 130 Y N 0.428 120.636 120.300 -0.153 0.000 2.619 130 Y HA -0.001 4.549 4.550 0.000 0.000 0.339 130 Y C 0.291 176.054 175.900 -0.228 0.000 1.224 130 Y CA -1.197 56.788 58.100 -0.191 0.000 1.946 130 Y CB -0.484 37.870 38.460 -0.176 0.000 1.957 130 Y HN 0.207 nan 8.280 nan 0.000 0.421 131 C N 6.554 125.756 119.300 -0.163 0.000 2.667 131 C HA 0.188 4.648 4.460 -0.000 0.000 0.392 131 C C 0.738 175.400 174.990 -0.547 0.000 1.332 131 C CA -0.755 58.093 59.018 -0.284 0.000 1.594 131 C CB -1.841 25.819 27.740 -0.134 0.000 2.345 131 C HN 0.555 nan 8.230 nan 0.000 0.594 132 L N 3.495 124.154 121.223 -0.941 0.000 2.421 132 L HA 0.553 4.893 4.340 -0.000 0.000 0.263 132 L C 0.857 177.257 176.870 -0.783 0.000 1.122 132 L CA -0.213 53.883 54.840 -1.239 0.000 0.804 132 L CB 0.512 41.205 42.059 -2.276 0.000 1.150 132 L HN 0.712 nan 8.230 nan 0.000 0.457 133 A N 0.863 123.370 122.820 -0.523 0.000 2.271 133 A HA 0.744 5.064 4.320 -0.000 0.000 0.288 133 A C 0.142 177.771 177.584 0.076 0.000 1.094 133 A CA 0.111 52.039 52.037 -0.181 0.000 0.828 133 A CB 0.902 19.783 19.000 -0.199 0.000 1.091 133 A HN 0.774 nan 8.150 nan 0.000 0.493 134 G N -1.257 107.640 108.800 0.163 0.000 2.788 134 G HA2 0.452 4.412 3.960 -0.000 0.000 0.293 134 G HA3 0.452 4.412 3.960 -0.000 0.000 0.293 134 G C -0.137 174.948 174.900 0.307 0.000 1.305 134 G CA -0.190 45.070 45.100 0.266 0.000 1.005 134 G HN 0.517 nan 8.290 nan 0.000 0.496 135 D N -0.645 119.900 120.400 0.242 0.000 2.218 135 D HA -0.097 4.543 4.640 -0.000 0.000 0.194 135 D C 1.126 177.537 176.300 0.184 0.000 1.007 135 D CA 1.554 55.657 54.000 0.172 0.000 0.879 135 D CB 0.249 41.097 40.800 0.080 0.000 0.918 135 D HN 0.163 nan 8.370 nan 0.000 0.449 136 S N -1.427 114.415 115.700 0.238 0.000 2.638 136 S HA 0.138 4.608 4.470 -0.000 0.000 0.302 136 S C 0.435 175.141 174.600 0.178 0.000 1.096 136 S CA -0.862 57.452 58.200 0.189 0.000 0.953 136 S CB 1.952 65.272 63.200 0.199 0.000 1.107 136 S HN -0.068 nan 8.310 nan 0.000 0.503 137 D N 0.877 121.344 120.400 0.113 0.000 2.178 137 D HA -0.050 4.590 4.640 -0.000 0.000 0.201 137 D C 0.042 176.362 176.300 0.034 0.000 0.980 137 D CA 1.094 55.136 54.000 0.070 0.000 0.842 137 D CB 0.214 41.033 40.800 0.033 0.000 0.948 137 D HN 0.265 nan 8.370 nan 0.000 0.472 138 K N 2.218 122.631 120.400 0.021 0.000 2.378 138 K HA 0.105 4.425 4.320 -0.000 0.000 0.288 138 K C 0.150 176.773 176.600 0.038 0.000 1.057 138 K CA 0.105 56.363 56.287 -0.049 0.000 0.971 138 K CB 0.717 33.098 32.500 -0.199 0.000 0.975 138 K HN 0.225 nan 8.250 nan 0.000 0.475 139 Q N 1.687 121.491 119.800 0.007 0.000 2.314 139 Q HA 0.123 4.463 4.340 -0.000 0.000 0.258 139 Q C -0.056 175.994 176.000 0.083 0.000 0.954 139 Q CA -0.044 55.784 55.803 0.041 0.000 0.890 139 Q CB 0.668 29.413 28.738 0.011 0.000 1.210 139 Q HN 0.379 nan 8.270 nan 0.000 0.410 140 R N 0.943 121.505 120.500 0.103 0.000 3.627 140 R HA -0.267 4.073 4.340 -0.000 0.000 0.281 140 R C -0.130 176.281 176.300 0.185 0.000 1.140 140 R CA 0.388 56.559 56.100 0.117 0.000 0.761 140 R CB -1.644 28.702 30.300 0.077 0.000 1.181 140 R HN 0.641 nan 8.270 nan 0.000 0.472 141 Y N 0.688 120.999 120.300 0.018 0.000 2.457 141 Y HA 0.139 4.689 4.550 -0.000 0.000 0.263 141 Y C 0.511 176.396 175.900 -0.024 0.000 1.164 141 Y CA 0.157 58.259 58.100 0.003 0.000 1.274 141 Y CB 0.731 39.196 38.460 0.008 0.000 1.097 141 Y HN -0.042 nan 8.280 nan 0.000 0.523 142 T N 1.674 116.183 114.554 -0.076 0.000 2.817 142 T HA 0.086 4.436 4.350 -0.000 0.000 0.295 142 T C 0.447 174.982 174.700 -0.276 0.000 0.958 142 T CA 0.251 62.184 62.100 -0.278 0.000 1.157 142 T CB 0.086 68.646 68.868 -0.513 0.000 0.898 142 T HN 0.437 nan 8.240 nan 0.000 0.536 143 S N 3.934 119.456 115.700 -0.295 0.000 2.562 143 S HA 0.044 4.514 4.470 -0.000 0.000 0.281 143 S C 1.124 175.678 174.600 -0.076 0.000 1.333 143 S CA -0.721 57.376 58.200 -0.172 0.000 1.052 143 S CB 0.196 63.300 63.200 -0.160 0.000 0.884 143 S HN 0.680 nan 8.310 nan 0.000 0.506 144 Y N 3.655 123.904 120.300 -0.084 0.000 2.062 144 Y HA -0.290 4.260 4.550 -0.000 0.000 0.276 144 Y C 2.490 178.416 175.900 0.043 0.000 1.189 144 Y CA 2.594 60.685 58.100 -0.015 0.000 1.130 144 Y CB -1.145 37.308 38.460 -0.012 0.000 0.959 144 Y HN 0.898 nan 8.280 nan 0.000 0.499 145 A N 0.347 123.329 122.820 0.270 0.000 1.908 145 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 145 A C 2.068 179.718 177.584 0.110 0.000 1.181 145 A CA 2.067 54.277 52.037 0.287 0.000 0.627 145 A CB -0.794 18.351 19.000 0.241 0.000 0.818 145 A HN 0.643 nan 8.150 nan 0.000 0.445 146 N N 0.114 118.801 118.700 -0.021 0.000 2.270 146 N HA -0.012 4.728 4.740 -0.000 0.000 0.181 146 N C 1.760 177.174 175.510 -0.160 0.000 1.016 146 N CA 1.299 54.290 53.050 -0.098 0.000 0.870 146 N CB -0.501 37.878 38.487 -0.180 0.000 0.979 146 N HN 0.461 nan 8.380 nan 0.000 0.431 147 A N 0.454 123.112 122.820 -0.268 0.000 2.067 147 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 147 A C 0.646 178.300 177.584 0.117 0.000 1.158 147 A CA 0.798 52.703 52.037 -0.220 0.000 0.661 147 A CB -0.068 18.798 19.000 -0.223 0.000 0.801 147 A HN 0.167 nan 8.150 nan 0.000 0.452 148 N N 0.177 118.884 118.700 0.011 0.000 2.898 148 N HA 0.235 4.975 4.740 -0.000 0.000 0.245 148 N C -2.510 173.011 175.510 0.018 0.000 1.185 148 N CA -1.104 51.976 53.050 0.049 0.000 0.879 148 N CB 1.236 39.697 38.487 -0.045 0.000 1.157 148 N HN 0.157 nan 8.380 nan 0.000 0.503 149 P HA 0.053 nan 4.420 nan 0.000 0.245 149 P C 1.044 178.268 177.300 -0.126 0.000 1.212 149 P CA 0.547 63.573 63.100 -0.123 0.000 0.774 149 P CB 0.437 31.969 31.700 -0.280 0.000 0.999 150 G N 1.491 110.246 108.800 -0.074 0.000 2.575 150 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.267 150 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.267 150 G C 1.015 175.961 174.900 0.078 0.000 1.264 150 G CA 0.436 45.518 45.100 -0.030 0.000 0.935 150 G HN 0.323 nan 8.290 nan 0.000 0.568 151 E N -0.027 120.220 120.200 0.079 0.000 2.208 151 E HA -0.291 4.059 4.350 -0.000 0.000 0.202 151 E C 2.443 179.204 176.600 0.269 0.000 1.014 151 E CA 1.805 58.291 56.400 0.143 0.000 0.819 151 E CB -0.156 29.579 29.700 0.058 0.000 0.735 151 E HN 0.543 nan 8.360 nan 0.000 0.469 152 R N 0.227 120.792 120.500 0.109 0.000 2.127 152 R HA -0.098 4.242 4.340 -0.000 0.000 0.238 152 R C 1.045 177.281 176.300 -0.108 0.000 1.134 152 R CA 1.051 57.169 56.100 0.031 0.000 0.975 152 R CB -0.527 29.736 30.300 -0.061 0.000 0.865 152 R HN 0.320 nan 8.270 nan 0.000 0.447 153 G N -1.717 106.900 108.800 -0.305 0.000 2.806 153 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.236 153 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.236 153 G C -0.088 174.135 174.900 -1.129 0.000 1.387 153 G CA -0.431 44.048 45.100 -1.035 0.000 0.884 153 G HN 0.643 nan 8.290 nan 0.000 0.560 154 G N -1.259 106.390 108.800 -1.918 0.000 3.108 154 G HA2 0.774 4.734 3.960 -0.000 0.000 0.268 154 G HA3 0.774 4.734 3.960 -0.000 0.000 0.268 154 G C -0.599 173.553 174.900 -1.247 0.000 1.361 154 G CA -0.352 43.733 45.100 -1.691 0.000 1.047 154 G HN 0.754 nan 8.290 nan 0.000 0.540 155 K N -1.083 118.917 120.400 -0.666 0.000 2.400 155 K HA 0.554 4.874 4.320 -0.000 0.000 0.246 155 K C -1.481 174.839 176.600 -0.465 0.000 0.995 155 K CA -0.585 55.404 56.287 -0.498 0.000 0.840 155 K CB 2.236 34.427 32.500 -0.515 0.000 1.293 155 K HN 0.307 nan 8.250 nan 0.000 0.445 156 F N 0.689 120.411 119.950 -0.380 0.000 2.403 156 F HA 0.403 4.930 4.527 -0.000 0.000 0.326 156 F C -0.203 175.231 175.800 -0.610 0.000 1.081 156 F CA -0.238 57.556 58.000 -0.342 0.000 1.041 156 F CB 0.737 39.639 39.000 -0.163 0.000 1.234 156 F HN 0.300 nan 8.300 nan 0.000 0.503 157 Y N -0.485 119.944 120.300 0.214 0.000 2.524 157 Y HA 0.266 4.816 4.550 0.000 0.000 0.344 157 Y C 0.967 176.960 175.900 0.155 0.000 1.012 157 Y CA -0.774 57.407 58.100 0.136 0.000 1.068 157 Y CB 1.782 40.306 38.460 0.108 0.000 1.249 157 Y HN 0.478 nan 8.280 nan 0.000 0.468 158 S N 0.378 116.251 115.700 0.288 0.000 2.515 158 S HA -0.053 4.417 4.470 -0.000 0.000 0.231 158 S C 0.016 174.793 174.600 0.295 0.000 0.987 158 S CA 0.587 58.939 58.200 0.254 0.000 0.936 158 S CB -0.253 63.059 63.200 0.186 0.000 0.766 158 S HN 0.681 nan 8.310 nan 0.000 0.528 159 Q N -1.017 118.950 119.800 0.279 0.000 2.575 159 Q HA 0.344 4.684 4.340 -0.000 0.000 0.290 159 Q C -1.423 174.722 176.000 0.242 0.000 0.963 159 Q CA -0.877 55.083 55.803 0.261 0.000 0.783 159 Q CB 0.474 29.331 28.738 0.198 0.000 1.467 159 Q HN 0.083 nan 8.270 nan 0.000 0.402 160 F N 2.777 122.765 119.950 0.063 0.000 2.439 160 F HA 0.336 4.863 4.527 0.000 0.000 0.356 160 F C -1.032 174.758 175.800 -0.016 0.000 1.161 160 F CA -0.609 57.399 58.000 0.013 0.000 1.151 160 F CB 0.111 39.119 39.000 0.013 0.000 1.222 160 F HN 0.494 nan 8.300 nan 0.000 0.558 161 N N 5.528 123.946 118.700 -0.469 0.000 2.500 161 N HA 0.127 4.867 4.740 -0.000 0.000 0.236 161 N C -0.811 174.190 175.510 -0.847 0.000 1.022 161 N CA -0.620 52.103 53.050 -0.545 0.000 0.935 161 N CB 0.830 39.105 38.487 -0.353 0.000 1.147 161 N HN 0.470 nan 8.380 nan 0.000 0.512 162 K N 1.725 121.527 120.400 -0.997 0.000 2.351 162 K HA -0.045 4.275 4.320 -0.000 0.000 0.287 162 K C -0.461 175.954 176.600 -0.308 0.000 1.068 162 K CA -0.380 55.469 56.287 -0.729 0.000 0.998 162 K CB 0.155 32.376 32.500 -0.465 0.000 0.968 162 K HN 0.486 nan 8.250 nan 0.000 0.464 163 D N 3.848 124.132 120.400 -0.194 0.000 2.376 163 D HA -0.071 4.569 4.640 -0.000 0.000 0.278 163 D C 0.586 176.853 176.300 -0.055 0.000 1.384 163 D CA 0.592 54.530 54.000 -0.103 0.000 1.033 163 D CB 0.143 40.909 40.800 -0.056 0.000 1.102 163 D HN 0.587 nan 8.370 nan 0.000 0.530 164 N N 2.866 121.524 118.700 -0.068 0.000 2.223 164 N HA -0.145 4.595 4.740 -0.000 0.000 0.185 164 N C 1.376 176.875 175.510 -0.019 0.000 1.016 164 N CA 0.984 54.009 53.050 -0.042 0.000 0.863 164 N CB -0.026 38.432 38.487 -0.050 0.000 0.983 164 N HN 0.532 nan 8.380 nan 0.000 0.429 165 A N 0.329 123.139 122.820 -0.016 0.000 2.121 165 A HA -0.022 4.298 4.320 -0.000 0.000 0.204 165 A C 1.683 179.273 177.584 0.010 0.000 1.365 165 A CA 0.325 52.360 52.037 -0.004 0.000 1.070 165 A CB -1.097 17.899 19.000 -0.006 0.000 0.756 165 A HN 0.145 nan 8.150 nan 0.000 0.521 166 V N -0.662 119.262 119.914 0.016 0.000 2.407 166 V HA -0.476 3.644 4.120 -0.000 0.000 0.239 166 V C 2.624 178.736 176.094 0.030 0.000 1.082 166 V CA 3.007 65.322 62.300 0.024 0.000 1.094 166 V CB -1.978 29.850 31.823 0.009 0.000 0.923 166 V HN 0.751 nan 8.190 nan 0.000 0.471 167 T N -1.923 112.642 114.554 0.019 0.000 2.653 167 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 167 T C 1.156 175.872 174.700 0.026 0.000 1.035 167 T CA 2.191 64.302 62.100 0.018 0.000 1.154 167 T CB -0.186 68.687 68.868 0.009 0.000 0.862 167 T HN 0.529 nan 8.240 nan 0.000 0.441 168 S N 2.075 117.790 115.700 0.024 0.000 2.158 168 S HA 0.482 4.952 4.470 -0.000 0.000 0.160 168 S C -2.804 171.811 174.600 0.025 0.000 1.693 168 S CA -1.407 56.807 58.200 0.024 0.000 1.251 168 S CB 0.866 64.073 63.200 0.012 0.000 1.153 168 S HN 0.330 nan 8.310 nan 0.000 0.439 169 P HA 0.271 nan 4.420 nan 0.000 0.271 169 P C 0.320 177.620 177.300 -0.000 0.000 1.216 169 P CA -0.285 62.849 63.100 0.057 0.000 0.771 169 P CB 0.713 32.511 31.700 0.163 0.000 0.864 170 K N 1.698 122.089 120.400 -0.015 0.000 2.283 170 K HA -0.062 4.258 4.320 -0.000 0.000 0.202 170 K C 0.507 177.051 176.600 -0.092 0.000 1.048 170 K CA 0.368 56.629 56.287 -0.044 0.000 0.948 170 K CB -0.237 32.241 32.500 -0.036 0.000 0.742 170 K HN 0.368 nan 8.250 nan 0.000 0.458 171 R N 1.248 121.670 120.500 -0.130 0.000 3.387 171 R HA -0.207 4.133 4.340 -0.000 0.000 0.254 171 R C -0.985 175.181 176.300 -0.223 0.000 1.006 171 R CA 0.697 56.644 56.100 -0.255 0.000 0.677 171 R CB -1.912 28.124 30.300 -0.440 0.000 1.063 171 R HN 0.421 nan 8.270 nan 0.000 0.453 172 E N -0.227 119.891 120.200 -0.136 0.000 2.222 172 E HA 0.353 4.703 4.350 -0.000 0.000 0.267 172 E C -0.217 176.357 176.600 -0.043 0.000 0.963 172 E CA -0.939 55.387 56.400 -0.123 0.000 0.837 172 E CB 0.702 30.387 29.700 -0.024 0.000 1.183 172 E HN -0.115 nan 8.360 nan 0.000 0.403 173 F N 0.448 120.422 119.950 0.039 0.000 2.410 173 F HA 0.136 4.663 4.527 -0.000 0.000 0.334 173 F C 0.715 176.564 175.800 0.082 0.000 1.134 173 F CA -0.988 57.020 58.000 0.012 0.000 1.227 173 F CB 0.682 39.636 39.000 -0.077 0.000 1.194 173 F HN 0.307 nan 8.300 nan 0.000 0.571 174 C N 5.033 124.520 119.300 0.311 0.000 3.335 174 C HA 0.464 4.924 4.460 -0.000 0.000 0.217 174 C C -2.614 172.529 174.990 0.254 0.000 1.330 174 C CA -2.031 57.162 59.018 0.292 0.000 1.470 174 C CB -1.155 26.789 27.740 0.340 0.000 1.806 174 C HN 0.430 nan 8.230 nan 0.000 0.468 175 P HA 0.162 nan 4.420 nan 0.000 0.274 175 P C -0.209 177.209 177.300 0.197 0.000 1.291 175 P CA 0.307 63.367 63.100 -0.067 0.000 0.815 175 P CB 0.595 31.953 31.700 -0.571 0.000 0.897 176 V N 4.443 124.452 119.914 0.157 0.000 2.488 176 V HA 0.004 4.124 4.120 -0.000 0.000 0.277 176 V C 1.463 177.639 176.094 0.138 0.000 1.046 176 V CA 0.045 62.437 62.300 0.155 0.000 0.986 176 V CB 0.846 32.643 31.823 -0.043 0.000 0.989 176 V HN 0.573 nan 8.190 nan 0.000 0.475 177 D N 4.887 125.399 120.400 0.186 0.000 2.103 177 D HA -0.321 4.319 4.640 -0.000 0.000 0.190 177 D C 1.640 177.899 176.300 -0.069 0.000 0.997 177 D CA 2.338 56.334 54.000 -0.008 0.000 0.833 177 D CB -0.718 40.078 40.800 -0.006 0.000 0.961 177 D HN 0.762 nan 8.370 nan 0.000 0.447 178 Y N -0.206 120.088 120.300 -0.010 0.000 2.639 178 Y HA 0.235 4.785 4.550 -0.000 0.000 0.297 178 Y C 1.528 177.418 175.900 -0.017 0.000 1.151 178 Y CA 0.210 58.298 58.100 -0.021 0.000 1.335 178 Y CB -0.519 37.943 38.460 0.005 0.000 0.994 178 Y HN 0.007 nan 8.280 nan 0.000 0.548 179 L N 0.973 121.927 121.223 -0.448 0.000 2.818 179 L HA 0.195 4.535 4.340 -0.000 0.000 0.243 179 L C 0.594 177.386 176.870 -0.130 0.000 1.185 179 L CA -0.453 54.203 54.840 -0.308 0.000 0.988 179 L CB 0.145 41.937 42.059 -0.445 0.000 1.292 179 L HN 0.267 nan 8.230 nan 0.000 0.519 180 L N 1.876 123.050 121.223 -0.082 0.000 3.970 180 L HA -0.292 4.048 4.340 -0.000 0.000 0.425 180 L C 1.187 178.200 176.870 0.238 0.000 1.162 180 L CA 1.060 55.921 54.840 0.034 0.000 0.968 180 L CB -1.524 40.525 42.059 -0.018 0.000 1.896 180 L HN 0.602 nan 8.230 nan 0.000 1.006 181 G N -1.651 107.253 108.800 0.174 0.000 2.186 181 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.266 181 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.266 181 G C 0.814 175.583 174.900 -0.217 0.000 0.982 181 G CA 0.612 45.688 45.100 -0.039 0.000 0.670 181 G HN 1.768 nan 8.290 nan 0.000 0.533 182 C N -3.141 116.075 119.300 -0.140 0.000 3.489 182 C HA 0.728 5.188 4.460 -0.000 0.000 0.264 182 C C 1.756 176.675 174.990 -0.119 0.000 2.026 182 C CA 0.205 59.127 59.018 -0.161 0.000 1.705 182 C CB -0.224 27.443 27.740 -0.122 0.000 3.389 182 C HN 2.246 nan 8.230 nan 0.000 0.459 183 G N 1.084 109.803 108.800 -0.134 0.000 2.143 183 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.249 183 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.249 183 G C -0.092 174.762 174.900 -0.077 0.000 0.981 183 G CA 0.844 45.873 45.100 -0.118 0.000 0.665 183 G HN 1.956 nan 8.290 nan 0.000 0.528 184 V N -2.332 117.544 119.914 -0.063 0.000 3.103 184 V HA 0.872 4.992 4.120 -0.000 0.000 0.318 184 V C 0.671 176.743 176.094 -0.037 0.000 1.114 184 V CA -1.728 60.548 62.300 -0.039 0.000 1.020 184 V CB 1.988 33.797 31.823 -0.024 0.000 1.085 184 V HN 0.303 nan 8.190 nan 0.000 0.446 185 L N 1.920 123.135 121.223 -0.013 0.000 2.319 185 L HA 0.311 4.651 4.340 -0.000 0.000 0.280 185 L C 1.390 178.250 176.870 -0.017 0.000 1.099 185 L CA -0.326 54.524 54.840 0.016 0.000 0.828 185 L CB 1.388 43.475 42.059 0.047 0.000 1.150 185 L HN 0.846 nan 8.230 nan 0.000 0.442 186 L N 3.672 124.881 121.223 -0.024 0.000 2.089 186 L HA -0.177 4.163 4.340 -0.000 0.000 0.213 186 L C 2.164 179.005 176.870 -0.048 0.000 1.079 186 L CA 2.287 57.066 54.840 -0.101 0.000 0.758 186 L CB -0.373 41.636 42.059 -0.082 0.000 0.891 186 L HN 0.833 nan 8.230 nan 0.000 0.433 187 G N -0.790 108.050 108.800 0.068 0.000 2.499 187 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.221 187 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.221 187 G C 1.262 176.289 174.900 0.211 0.000 1.109 187 G CA 0.942 46.145 45.100 0.171 0.000 0.749 187 G HN 0.509 nan 8.290 nan 0.000 0.568 188 N N 0.668 119.406 118.700 0.064 0.000 2.412 188 N HA 0.112 4.852 4.740 -0.000 0.000 0.184 188 N C 2.214 177.674 175.510 -0.084 0.000 1.101 188 N CA 0.649 53.711 53.050 0.020 0.000 0.881 188 N CB 0.025 38.486 38.487 -0.043 0.000 0.969 188 N HN 0.291 nan 8.380 nan 0.000 0.459 189 A N 0.250 122.937 122.820 -0.221 0.000 2.131 189 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 189 A C 1.533 178.914 177.584 -0.339 0.000 1.158 189 A CA 0.751 52.510 52.037 -0.463 0.000 0.665 189 A CB -0.894 17.425 19.000 -1.135 0.000 0.795 189 A HN 0.176 nan 8.150 nan 0.000 0.460 190 F N 0.013 119.899 119.950 -0.108 0.000 2.408 190 F HA -0.166 4.361 4.527 -0.000 0.000 0.300 190 F C 2.295 178.140 175.800 0.075 0.000 1.090 190 F CA 1.394 59.325 58.000 -0.115 0.000 1.427 190 F CB -0.467 38.443 39.000 -0.150 0.000 1.070 190 F HN 0.203 nan 8.300 nan 0.000 0.549 191 V N -3.294 116.665 119.914 0.076 0.000 2.913 191 V HA -0.169 3.951 4.120 -0.000 0.000 0.260 191 V C 0.588 176.738 176.094 0.093 0.000 1.098 191 V CA 0.617 62.938 62.300 0.034 0.000 1.121 191 V CB -1.504 30.238 31.823 -0.135 0.000 0.714 191 V HN 0.072 nan 8.190 nan 0.000 0.487 192 Y N 1.613 122.026 120.300 0.189 0.000 2.304 192 Y HA 0.544 5.094 4.550 -0.000 0.000 0.327 192 Y C -2.085 173.950 175.900 0.226 0.000 1.209 192 Y CA -3.607 54.609 58.100 0.192 0.000 1.299 192 Y CB -0.230 38.305 38.460 0.125 0.000 1.249 192 Y HN 0.067 nan 8.280 nan 0.000 0.519 193 P HA 0.003 nan 4.420 nan 0.000 0.260 193 P C -0.636 176.695 177.300 0.052 0.000 1.185 193 P CA 0.983 64.065 63.100 -0.030 0.000 0.763 193 P CB 0.093 31.636 31.700 -0.260 0.000 0.776 194 H N 1.116 120.154 119.070 -0.053 0.000 2.990 194 H HA 0.548 5.104 4.556 0.000 0.000 0.336 194 H C -1.347 173.886 175.328 -0.159 0.000 1.306 194 H CA -0.910 55.045 56.048 -0.155 0.000 1.118 194 H CB 1.369 30.992 29.762 -0.232 0.000 1.856 194 H HN 0.360 nan 8.280 nan 0.000 0.538 195 Q N 0.507 120.215 119.800 -0.153 0.000 2.501 195 Q HA 0.548 4.888 4.340 -0.000 0.000 0.288 195 Q C -0.896 175.057 176.000 -0.077 0.000 1.051 195 Q CA -1.021 54.725 55.803 -0.094 0.000 0.788 195 Q CB 3.579 32.241 28.738 -0.127 0.000 1.469 195 Q HN 0.521 nan 8.270 nan 0.000 0.416 196 I N 1.736 122.302 120.570 -0.007 0.000 2.406 196 I HA 0.386 4.556 4.170 -0.000 0.000 0.290 196 I C -0.470 175.630 176.117 -0.028 0.000 0.999 196 I CA -0.625 60.665 61.300 -0.017 0.000 1.124 196 I CB 1.569 39.619 38.000 0.084 0.000 1.289 196 I HN 0.405 nan 8.210 nan 0.000 0.441 197 I N 5.632 126.171 120.570 -0.051 0.000 2.282 197 I HA 0.165 4.335 4.170 -0.000 0.000 0.290 197 I C -0.123 176.021 176.117 0.044 0.000 1.090 197 I CA -0.215 61.070 61.300 -0.025 0.000 1.231 197 I CB 0.245 38.206 38.000 -0.064 0.000 1.434 197 I HN 0.502 nan 8.210 nan 0.000 0.487 198 N N 6.484 125.218 118.700 0.056 0.000 2.439 198 N HA 0.265 5.005 4.740 -0.000 0.000 0.249 198 N C 0.836 176.399 175.510 0.089 0.000 1.003 198 N CA -0.307 52.797 53.050 0.090 0.000 0.942 198 N CB 1.223 39.752 38.487 0.070 0.000 1.115 198 N HN 0.506 nan 8.380 nan 0.000 0.505 199 L N 3.020 124.319 121.223 0.127 0.000 2.189 199 L HA -0.208 4.132 4.340 -0.000 0.000 0.214 199 L C 2.190 179.098 176.870 0.063 0.000 1.097 199 L CA 1.135 56.034 54.840 0.100 0.000 0.764 199 L CB -0.290 41.843 42.059 0.123 0.000 0.900 199 L HN 0.619 nan 8.230 nan 0.000 0.436 200 R N -1.308 119.225 120.500 0.056 0.000 2.276 200 R HA -0.010 4.330 4.340 -0.000 0.000 0.203 200 R C 1.454 177.764 176.300 0.018 0.000 1.017 200 R CA 1.230 57.347 56.100 0.028 0.000 1.010 200 R CB -0.410 29.901 30.300 0.019 0.000 0.900 200 R HN 0.127 nan 8.270 nan 0.000 0.469 201 T N 0.413 114.981 114.554 0.024 0.000 3.071 201 T HA 0.077 4.427 4.350 -0.000 0.000 0.239 201 T C 0.018 174.725 174.700 0.011 0.000 0.997 201 T CA 0.403 62.513 62.100 0.016 0.000 1.134 201 T CB 0.177 69.057 68.868 0.020 0.000 0.928 201 T HN 0.431 nan 8.240 nan 0.000 0.453 202 N N 0.759 119.466 118.700 0.012 0.000 2.331 202 N HA 0.254 4.994 4.740 -0.000 0.000 0.280 202 N C -0.677 174.829 175.510 -0.008 0.000 1.155 202 N CA -0.591 52.459 53.050 -0.000 0.000 0.822 202 N CB 0.850 39.333 38.487 -0.007 0.000 1.619 202 N HN -0.022 nan 8.380 nan 0.000 0.476 203 N N -0.443 118.244 118.700 -0.021 0.000 2.396 203 N HA -0.062 4.678 4.740 -0.000 0.000 0.180 203 N C -0.225 175.237 175.510 -0.080 0.000 1.028 203 N CA 0.783 53.810 53.050 -0.038 0.000 0.893 203 N CB 0.089 38.553 38.487 -0.038 0.000 0.967 203 N HN 0.787 nan 8.380 nan 0.000 0.440 204 S N -1.153 114.489 115.700 -0.095 0.000 2.587 204 S HA 0.718 5.188 4.470 -0.000 0.000 0.269 204 S C -1.626 172.870 174.600 -0.173 0.000 1.154 204 S CA -1.141 56.944 58.200 -0.191 0.000 0.824 204 S CB 1.915 64.956 63.200 -0.266 0.000 1.118 204 S HN 0.039 nan 8.310 nan 0.000 0.462 205 A N 0.710 123.376 122.820 -0.257 0.000 2.386 205 A HA 0.870 5.190 4.320 -0.000 0.000 0.311 205 A C -0.542 176.946 177.584 -0.160 0.000 1.068 205 A CA -0.778 51.150 52.037 -0.180 0.000 0.743 205 A CB 1.651 20.540 19.000 -0.185 0.000 1.258 205 A HN 0.890 nan 8.150 nan 0.000 0.429 206 T N 2.778 117.299 114.554 -0.055 0.000 2.906 206 T HA 0.521 4.871 4.350 -0.000 0.000 0.302 206 T C -0.679 173.984 174.700 -0.062 0.000 1.002 206 T CA 0.098 62.211 62.100 0.021 0.000 0.988 206 T CB 0.105 69.042 68.868 0.116 0.000 0.972 206 T HN 0.457 nan 8.240 nan 0.000 0.447 207 I N 2.956 123.459 120.570 -0.112 0.000 2.389 207 I HA 0.422 4.592 4.170 -0.000 0.000 0.288 207 I C -0.319 175.652 176.117 -0.243 0.000 0.999 207 I CA -1.200 59.986 61.300 -0.190 0.000 1.129 207 I CB 2.013 39.873 38.000 -0.234 0.000 1.288 207 I HN 0.247 nan 8.210 nan 0.000 0.444 208 V N 7.483 127.215 119.914 -0.305 0.000 2.368 208 V HA 0.303 4.423 4.120 -0.000 0.000 0.266 208 V C 0.183 175.992 176.094 -0.475 0.000 1.045 208 V CA -0.377 61.657 62.300 -0.444 0.000 0.899 208 V CB 1.025 32.429 31.823 -0.698 0.000 1.006 208 V HN 0.466 nan 8.190 nan 0.000 0.470 209 L N 8.622 129.559 121.223 -0.477 0.000 2.264 209 L HA 0.452 4.792 4.340 -0.000 0.000 0.289 209 L C -2.167 174.546 176.870 -0.262 0.000 1.044 209 L CA -1.774 52.738 54.840 -0.547 0.000 0.807 209 L CB 1.591 43.081 42.059 -0.949 0.000 1.192 209 L HN 0.395 nan 8.230 nan 0.000 0.425 210 P HA -0.031 nan 4.420 nan 0.000 0.274 210 P C -1.009 176.520 177.300 0.381 0.000 1.246 210 P CA -0.298 62.876 63.100 0.123 0.000 0.795 210 P CB 0.424 32.240 31.700 0.194 0.000 1.006 211 Y N 1.332 121.721 120.300 0.148 0.000 2.496 211 Y HA 0.272 4.822 4.550 -0.000 0.000 0.334 211 Y C -0.601 175.398 175.900 0.165 0.000 1.080 211 Y CA 0.211 58.421 58.100 0.183 0.000 1.355 211 Y CB 0.105 38.576 38.460 0.018 0.000 1.193 211 Y HN -0.006 nan 8.280 nan 0.000 0.523 212 V N 7.670 127.400 119.914 -0.306 0.000 2.448 212 V HA 0.450 4.570 4.120 -0.000 0.000 0.295 212 V C -0.560 175.129 176.094 -0.674 0.000 1.025 212 V CA -0.671 61.384 62.300 -0.408 0.000 0.859 212 V CB 1.405 32.978 31.823 -0.418 0.000 0.988 212 V HN 0.883 nan 8.190 nan 0.000 0.431 213 N N 2.785 121.220 118.700 -0.441 0.000 3.127 213 N HA 0.420 5.160 4.740 -0.000 0.000 0.239 213 N C 0.237 175.683 175.510 -0.107 0.000 1.407 213 N CA 0.054 52.927 53.050 -0.295 0.000 0.891 213 N CB 2.008 40.273 38.487 -0.370 0.000 1.447 213 N HN 0.517 nan 8.380 nan 0.000 0.507 214 A N 0.709 123.502 122.820 -0.045 0.000 2.235 214 A HA 0.316 4.636 4.320 -0.000 0.000 0.208 214 A C 0.170 177.768 177.584 0.024 0.000 1.172 214 A CA 0.709 52.737 52.037 -0.015 0.000 0.786 214 A CB -0.496 18.494 19.000 -0.016 0.000 0.804 214 A HN 0.423 nan 8.150 nan 0.000 0.479 215 L N -3.188 118.073 121.223 0.062 0.000 2.371 215 L HA 0.535 4.875 4.340 -0.000 0.000 0.262 215 L C 1.357 178.334 176.870 0.178 0.000 1.006 215 L CA -0.452 54.449 54.840 0.102 0.000 0.818 215 L CB 1.843 43.967 42.059 0.108 0.000 1.354 215 L HN 0.064 nan 8.230 nan 0.000 0.415 216 A N 2.343 125.241 122.820 0.130 0.000 1.933 216 A HA 0.069 4.389 4.320 -0.000 0.000 0.218 216 A C 0.620 178.242 177.584 0.063 0.000 1.175 216 A CA 1.589 53.698 52.037 0.119 0.000 0.628 216 A CB 0.005 19.031 19.000 0.044 0.000 0.814 216 A HN 0.577 nan 8.150 nan 0.000 0.444 217 I N -2.312 118.282 120.570 0.041 0.000 2.913 217 I HA 0.475 4.644 4.170 -0.000 0.000 0.302 217 I C -2.126 174.004 176.117 0.023 0.000 1.246 217 I CA -0.786 60.476 61.300 -0.064 0.000 1.010 217 I CB 2.265 40.169 38.000 -0.159 0.000 1.259 217 I HN 0.144 nan 8.210 nan 0.000 0.434 218 D N 2.169 122.585 120.400 0.027 0.000 2.677 218 D HA 0.282 4.922 4.640 -0.000 0.000 0.298 218 D C -1.386 174.904 176.300 -0.017 0.000 1.250 218 D CA -0.169 53.859 54.000 0.047 0.000 0.888 218 D CB 2.434 43.369 40.800 0.226 0.000 1.397 218 D HN 0.337 nan 8.370 nan 0.000 0.461 219 S N 0.814 116.528 115.700 0.023 0.000 2.430 219 S HA 0.150 4.620 4.470 -0.000 0.000 0.282 219 S C 1.609 176.301 174.600 0.153 0.000 1.186 219 S CA -0.221 58.023 58.200 0.073 0.000 1.060 219 S CB -0.001 63.299 63.200 0.167 0.000 0.966 219 S HN 0.408 nan 8.310 nan 0.000 0.501 220 M N 4.393 124.068 119.600 0.125 0.000 2.175 220 M HA -0.058 4.422 4.480 -0.000 0.000 0.264 220 M C 1.875 178.273 176.300 0.164 0.000 1.063 220 M CA 1.137 56.520 55.300 0.138 0.000 1.119 220 M CB -0.343 32.323 32.600 0.111 0.000 1.377 220 M HN 0.609 nan 8.290 nan 0.000 0.415 221 V N 0.494 120.512 119.914 0.172 0.000 2.515 221 V HA -0.224 3.896 4.120 -0.000 0.000 0.250 221 V C 2.056 178.372 176.094 0.370 0.000 1.058 221 V CA 1.654 64.113 62.300 0.264 0.000 1.064 221 V CB -0.620 31.368 31.823 0.274 0.000 0.675 221 V HN 0.448 nan 8.190 nan 0.000 0.461 222 K N -1.427 119.161 120.400 0.314 0.000 2.314 222 K HA 0.067 4.387 4.320 -0.000 0.000 0.198 222 K C 0.744 177.555 176.600 0.353 0.000 1.045 222 K CA 0.342 56.833 56.287 0.341 0.000 0.988 222 K CB 0.162 32.816 32.500 0.256 0.000 0.783 222 K HN 0.576 nan 8.250 nan 0.000 0.484 223 H N 0.426 119.606 119.070 0.183 0.000 2.877 223 H HA 0.218 4.774 4.556 -0.000 0.000 0.347 223 H C -1.310 174.099 175.328 0.136 0.000 1.042 223 H CA -0.817 55.312 56.048 0.136 0.000 1.276 223 H CB 1.138 30.965 29.762 0.108 0.000 1.681 223 H HN -0.081 nan 8.280 nan 0.000 0.521 224 N N 3.548 122.300 118.700 0.086 0.000 2.455 224 N HA 0.048 4.788 4.740 -0.000 0.000 0.280 224 N C 0.403 175.767 175.510 -0.243 0.000 1.055 224 N CA -0.339 52.699 53.050 -0.019 0.000 0.961 224 N CB 1.335 39.889 38.487 0.112 0.000 1.121 224 N HN 0.690 nan 8.380 nan 0.000 0.476 225 N N 0.750 119.320 118.700 -0.217 0.000 2.305 225 N HA 0.004 4.744 4.740 -0.000 0.000 0.179 225 N C -0.215 175.087 175.510 -0.346 0.000 1.019 225 N CA 0.835 53.676 53.050 -0.347 0.000 0.869 225 N CB 0.329 38.642 38.487 -0.291 0.000 1.000 225 N HN 0.511 nan 8.380 nan 0.000 0.431 226 W N 0.441 121.718 121.300 -0.038 0.000 2.736 226 W HA 0.602 5.262 4.660 -0.000 0.000 0.335 226 W C 0.105 176.628 176.519 0.007 0.000 1.059 226 W CA -0.823 56.502 57.345 -0.034 0.000 1.226 226 W CB 1.793 31.222 29.460 -0.052 0.000 1.416 226 W HN -0.148 nan 8.180 nan 0.000 0.505 227 G N 3.409 112.393 108.800 0.306 0.000 2.415 227 G HA2 0.660 4.620 3.960 -0.000 0.000 0.327 227 G HA3 0.660 4.620 3.960 -0.000 0.000 0.327 227 G C -1.366 173.665 174.900 0.218 0.000 1.182 227 G CA -0.668 44.623 45.100 0.318 0.000 0.924 227 G HN 0.300 nan 8.290 nan 0.000 0.470 228 I N 1.929 122.690 120.570 0.318 0.000 2.330 228 I HA 0.463 4.633 4.170 -0.000 0.000 0.289 228 I C 0.346 176.718 176.117 0.425 0.000 1.001 228 I CA -1.173 60.294 61.300 0.278 0.000 1.193 228 I CB 0.981 39.139 38.000 0.263 0.000 1.345 228 I HN 0.502 nan 8.210 nan 0.000 0.461 229 A N 8.218 131.223 122.820 0.308 0.000 2.273 229 A HA 0.768 5.088 4.320 -0.000 0.000 0.315 229 A C -0.371 177.464 177.584 0.418 0.000 1.256 229 A CA -0.459 51.850 52.037 0.453 0.000 0.851 229 A CB 0.537 19.721 19.000 0.307 0.000 1.172 229 A HN 0.634 nan 8.150 nan 0.000 0.508 230 I N 3.612 124.458 120.570 0.460 0.000 2.328 230 I HA 0.320 4.490 4.170 -0.000 0.000 0.287 230 I C -1.090 175.211 176.117 0.306 0.000 1.012 230 I CA -0.292 61.206 61.300 0.329 0.000 1.195 230 I CB 1.134 39.343 38.000 0.347 0.000 1.350 230 I HN 0.463 nan 8.210 nan 0.000 0.464 231 L N 8.768 130.066 121.223 0.126 0.000 2.365 231 L HA 0.522 4.862 4.340 -0.000 0.000 0.273 231 L C -2.376 174.485 176.870 -0.015 0.000 1.000 231 L CA -1.615 53.211 54.840 -0.023 0.000 0.819 231 L CB 1.568 43.532 42.059 -0.159 0.000 1.284 231 L HN 0.301 nan 8.230 nan 0.000 0.418 232 P HA 0.168 nan 4.420 nan 0.000 0.271 232 P C 0.732 178.095 177.300 0.105 0.000 1.380 232 P CA -0.036 63.082 63.100 0.030 0.000 0.992 232 P CB 0.268 32.061 31.700 0.155 0.000 1.230 233 L N 0.746 122.040 121.223 0.118 0.000 2.131 233 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 233 L C 1.212 178.175 176.870 0.154 0.000 1.092 233 L CA 1.400 56.331 54.840 0.152 0.000 0.759 233 L CB -0.253 41.920 42.059 0.189 0.000 0.903 233 L HN 0.311 nan 8.230 nan 0.000 0.435 234 S N -0.763 115.051 115.700 0.191 0.000 2.672 234 S HA 0.455 4.925 4.470 -0.000 0.000 0.291 234 S C -2.573 172.204 174.600 0.295 0.000 1.145 234 S CA -1.518 56.802 58.200 0.199 0.000 1.013 234 S CB 1.505 64.809 63.200 0.172 0.000 1.017 234 S HN -0.214 nan 8.310 nan 0.000 0.487 235 P HA 0.129 nan 4.420 nan 0.000 0.269 235 P C -0.410 177.011 177.300 0.203 0.000 1.209 235 P CA -0.545 62.731 63.100 0.294 0.000 0.776 235 P CB 0.266 32.075 31.700 0.181 0.000 0.876 236 L N 3.005 124.267 121.223 0.066 0.000 2.499 236 L HA 0.258 4.598 4.340 -0.000 0.000 0.273 236 L C 0.020 176.810 176.870 -0.133 0.000 1.195 236 L CA 1.218 55.848 54.840 -0.350 0.000 0.882 236 L CB -0.547 40.916 42.059 -0.993 0.000 1.133 236 L HN 0.281 nan 8.230 nan 0.000 0.483 237 D N 3.717 124.073 120.400 -0.074 0.000 2.753 237 D HA 0.438 5.078 4.640 -0.000 0.000 0.224 237 D C -1.906 174.433 176.300 0.066 0.000 1.213 237 D CA -0.160 53.842 54.000 0.003 0.000 0.833 237 D CB 1.685 42.495 40.800 0.018 0.000 1.607 237 D HN 0.293 nan 8.370 nan 0.000 0.463 238 F N 2.206 122.059 119.950 -0.162 0.000 2.615 238 F HA 0.575 5.102 4.527 -0.000 0.000 0.312 238 F C 0.550 176.246 175.800 -0.174 0.000 1.119 238 F CA 0.430 58.264 58.000 -0.277 0.000 0.979 238 F CB 1.036 39.716 39.000 -0.533 0.000 1.266 238 F HN 0.627 nan 8.300 nan 0.000 0.444 239 A N 3.872 126.129 122.820 -0.939 0.000 5.273 239 A HA -0.381 3.939 4.320 -0.000 0.000 0.350 239 A C 0.904 178.253 177.584 -0.392 0.000 1.652 239 A CA 2.504 54.064 52.037 -0.796 0.000 0.709 239 A CB -1.487 16.733 19.000 -1.299 0.000 1.486 239 A HN 0.844 nan 8.150 nan 0.000 0.411 240 Q N 0.215 119.823 119.800 -0.321 0.000 2.164 240 Q HA 0.253 4.593 4.340 -0.000 0.000 0.226 240 Q C -1.040 174.893 176.000 -0.112 0.000 0.813 240 Q CA 0.581 56.285 55.803 -0.165 0.000 0.978 240 Q CB 0.506 29.170 28.738 -0.122 0.000 1.149 240 Q HN 0.730 nan 8.270 nan 0.000 0.489 241 D N 0.337 120.662 120.400 -0.124 0.000 2.426 241 D HA -0.045 4.595 4.640 -0.000 0.000 0.261 241 D C 0.708 177.014 176.300 0.011 0.000 1.245 241 D CA 0.317 54.306 54.000 -0.019 0.000 0.917 241 D CB 0.984 41.831 40.800 0.078 0.000 1.123 241 D HN 0.143 nan 8.370 nan 0.000 0.508 242 S N 0.533 116.237 115.700 0.007 0.000 2.603 242 S HA -0.083 4.388 4.470 -0.000 0.000 0.229 242 S C 0.907 175.523 174.600 0.026 0.000 0.972 242 S CA -0.001 58.207 58.200 0.013 0.000 0.935 242 S CB -0.115 63.091 63.200 0.009 0.000 0.769 242 S HN 0.315 nan 8.310 nan 0.000 0.536 243 S N 0.585 116.306 115.700 0.036 0.000 2.558 243 S HA 0.494 4.964 4.470 -0.000 0.000 0.238 243 S C -0.131 174.497 174.600 0.046 0.000 1.183 243 S CA -0.729 57.495 58.200 0.040 0.000 1.185 243 S CB -0.053 63.170 63.200 0.037 0.000 1.003 243 S HN 0.170 nan 8.310 nan 0.000 0.478 244 V N 1.312 121.255 119.914 0.049 0.000 2.843 244 V HA 0.421 4.541 4.120 -0.000 0.000 0.305 244 V C 0.431 176.522 176.094 -0.005 0.000 1.065 244 V CA 0.031 62.354 62.300 0.038 0.000 1.116 244 V CB 0.778 32.630 31.823 0.048 0.000 0.968 244 V HN 0.715 nan 8.190 nan 0.000 0.487 245 E N 2.801 122.994 120.200 -0.012 0.000 2.287 245 E HA 0.583 4.933 4.350 -0.000 0.000 0.274 245 E C -1.354 175.234 176.600 -0.020 0.000 0.896 245 E CA -0.544 55.855 56.400 -0.002 0.000 0.788 245 E CB 1.972 31.695 29.700 0.039 0.000 1.244 245 E HN 0.738 nan 8.360 nan 0.000 0.408 246 I N 0.210 120.770 120.570 -0.016 0.000 2.608 246 I HA 0.694 4.864 4.170 -0.000 0.000 0.295 246 I C -2.690 173.472 176.117 0.074 0.000 1.049 246 I CA -2.882 58.409 61.300 -0.014 0.000 1.063 246 I CB 2.020 39.967 38.000 -0.088 0.000 1.248 246 I HN 0.187 nan 8.210 nan 0.000 0.424 247 P HA 0.387 nan 4.420 nan 0.000 0.276 247 P C -0.802 176.488 177.300 -0.016 0.000 1.230 247 P CA 0.100 63.206 63.100 0.010 0.000 0.776 247 P CB 0.926 32.614 31.700 -0.021 0.000 0.888 248 I N 2.317 122.831 120.570 -0.095 0.000 2.378 248 I HA 0.281 4.451 4.170 -0.000 0.000 0.291 248 I C 0.132 176.123 176.117 -0.210 0.000 0.992 248 I CA -0.168 61.010 61.300 -0.203 0.000 1.154 248 I CB 1.543 39.282 38.000 -0.434 0.000 1.315 248 I HN 0.137 nan 8.210 nan 0.000 0.448 249 T N 5.679 120.112 114.554 -0.201 0.000 2.786 249 T HA 0.408 4.758 4.350 -0.000 0.000 0.283 249 T C -0.280 174.263 174.700 -0.261 0.000 0.992 249 T CA -0.463 61.519 62.100 -0.198 0.000 0.954 249 T CB 1.721 70.506 68.868 -0.138 0.000 0.934 249 T HN 0.152 nan 8.240 nan 0.000 0.440 250 V N 4.226 123.942 119.914 -0.330 0.000 2.350 250 V HA 0.414 4.534 4.120 -0.000 0.000 0.276 250 V C 0.353 176.278 176.094 -0.281 0.000 1.028 250 V CA -0.585 61.471 62.300 -0.405 0.000 0.860 250 V CB 1.148 32.521 31.823 -0.749 0.000 0.990 250 V HN 0.939 nan 8.190 nan 0.000 0.453 251 T N 6.963 121.409 114.554 -0.179 0.000 2.779 251 T HA 0.706 5.056 4.350 -0.000 0.000 0.280 251 T C -0.291 174.426 174.700 0.029 0.000 0.987 251 T CA -0.121 61.942 62.100 -0.062 0.000 0.966 251 T CB 0.873 69.706 68.868 -0.059 0.000 0.933 251 T HN 0.401 nan 8.240 nan 0.000 0.442 252 I N 2.190 122.811 120.570 0.086 0.000 2.545 252 I HA 0.685 4.855 4.170 -0.000 0.000 0.292 252 I C -0.255 175.958 176.117 0.160 0.000 1.040 252 I CA -1.246 60.115 61.300 0.103 0.000 1.068 252 I CB 1.980 39.941 38.000 -0.066 0.000 1.251 252 I HN 0.636 nan 8.210 nan 0.000 0.424 253 A N 7.345 130.196 122.820 0.052 0.000 2.291 253 A HA 0.786 5.106 4.320 -0.000 0.000 0.311 253 A C -2.682 174.806 177.584 -0.159 0.000 1.224 253 A CA -1.705 50.191 52.037 -0.235 0.000 0.821 253 A CB 0.621 19.101 19.000 -0.868 0.000 1.172 253 A HN 0.315 nan 8.150 nan 0.000 0.494 254 P HA 0.272 nan 4.420 nan 0.000 0.266 254 P C -0.555 176.550 177.300 -0.325 0.000 1.195 254 P CA 0.486 63.384 63.100 -0.337 0.000 0.768 254 P CB 0.457 31.883 31.700 -0.457 0.000 0.838 255 M N 1.388 120.742 119.600 -0.411 0.000 2.446 255 M HA 0.239 4.719 4.480 -0.000 0.000 0.294 255 M C -0.154 175.907 176.300 -0.399 0.000 1.158 255 M CA -0.553 54.544 55.300 -0.338 0.000 0.899 255 M CB 1.896 34.297 32.600 -0.331 0.000 1.687 255 M HN 0.339 nan 8.290 nan 0.000 0.455 256 C N 1.198 120.243 119.300 -0.424 0.000 4.056 256 C HA -0.142 4.318 4.460 -0.000 0.000 0.298 256 C C 0.531 175.008 174.990 -0.856 0.000 1.456 256 C CA 0.227 58.695 59.018 -0.917 0.000 2.037 256 C CB -3.417 23.678 27.740 -1.075 0.000 1.295 256 C HN 0.916 nan 8.230 nan 0.000 0.733 257 S N 1.587 117.075 115.700 -0.353 0.000 2.525 257 S HA 0.362 4.832 4.470 -0.000 0.000 0.285 257 S C 0.225 174.778 174.600 -0.078 0.000 1.283 257 S CA 0.166 58.237 58.200 -0.216 0.000 1.072 257 S CB 0.522 63.783 63.200 0.102 0.000 0.867 257 S HN 0.825 nan 8.310 nan 0.000 0.492 258 E N 1.853 121.825 120.200 -0.381 0.000 2.356 258 E HA 0.627 4.977 4.350 -0.000 0.000 0.275 258 E C -1.725 174.453 176.600 -0.704 0.000 0.904 258 E CA -0.866 55.395 56.400 -0.231 0.000 0.757 258 E CB 1.132 30.874 29.700 0.071 0.000 1.232 258 E HN 0.397 nan 8.360 nan 0.000 0.442 259 F N 1.043 120.877 119.950 -0.193 0.000 2.565 259 F HA 0.486 5.013 4.527 -0.000 0.000 0.313 259 F C -0.264 175.353 175.800 -0.306 0.000 1.091 259 F CA -0.664 57.109 58.000 -0.379 0.000 0.915 259 F CB 2.338 40.814 39.000 -0.874 0.000 1.208 259 F HN 0.466 nan 8.300 nan 0.000 0.453 260 N N -0.574 118.126 118.700 0.001 0.000 2.380 260 N HA 0.642 5.382 4.740 -0.000 0.000 0.290 260 N C -0.244 175.426 175.510 0.267 0.000 1.236 260 N CA -0.338 52.779 53.050 0.112 0.000 0.780 260 N CB 1.965 40.477 38.487 0.043 0.000 1.438 260 N HN 0.912 nan 8.380 nan 0.000 0.491 261 G N 0.448 109.419 108.800 0.286 0.000 2.353 261 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.294 261 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.294 261 G C -0.579 174.510 174.900 0.316 0.000 1.077 261 G CA -0.213 45.081 45.100 0.324 0.000 1.098 261 G HN 0.436 nan 8.290 nan 0.000 0.511 262 L N 0.275 121.655 121.223 0.262 0.000 2.455 262 L HA 0.773 5.113 4.340 -0.000 0.000 0.272 262 L C 0.707 177.608 176.870 0.052 0.000 1.174 262 L CA 0.364 55.229 54.840 0.042 0.000 0.869 262 L CB 0.425 42.464 42.059 -0.034 0.000 1.130 262 L HN 0.775 nan 8.230 nan 0.000 0.474 263 R N 2.243 122.772 120.500 0.049 0.000 3.619 263 R HA 0.452 4.792 4.340 -0.000 0.000 0.259 263 R C -0.904 175.463 176.300 0.111 0.000 1.069 263 R CA -0.646 55.493 56.100 0.066 0.000 0.900 263 R CB -0.451 29.877 30.300 0.047 0.000 1.600 263 R HN 0.563 nan 8.270 nan 0.000 0.410 264 N N 0.599 119.335 118.700 0.060 0.000 2.415 264 N HA 0.113 4.853 4.740 -0.000 0.000 0.248 264 N C -0.378 175.056 175.510 -0.128 0.000 1.271 264 N CA -0.502 52.565 53.050 0.029 0.000 0.913 264 N CB 0.693 39.175 38.487 -0.007 0.000 1.129 264 N HN 0.319 nan 8.380 nan 0.000 0.444 265 V N 0.976 120.654 119.914 -0.393 0.000 2.572 265 V HA 0.035 4.155 4.120 -0.000 0.000 0.291 265 V C 0.137 176.053 176.094 -0.297 0.000 1.039 265 V CA -0.122 61.797 62.300 -0.636 0.000 1.055 265 V CB 0.209 31.390 31.823 -1.071 0.000 0.969 265 V HN 0.802 nan 8.190 nan 0.000 0.482 266 T N 7.236 121.690 114.554 -0.167 0.000 2.817 266 T HA 0.380 4.730 4.350 -0.000 0.000 0.295 266 T C 0.220 174.768 174.700 -0.253 0.000 0.958 266 T CA 0.422 62.472 62.100 -0.083 0.000 1.157 266 T CB 0.689 69.642 68.868 0.141 0.000 0.898 266 T HN 1.009 nan 8.240 nan 0.000 0.536 267 A N 6.222 128.895 122.820 -0.246 0.000 2.644 267 A HA 0.587 4.907 4.320 -0.000 0.000 0.343 267 A C -1.959 175.461 177.584 -0.272 0.000 1.324 267 A CA -1.444 50.414 52.037 -0.299 0.000 0.846 267 A CB -0.125 18.747 19.000 -0.213 0.000 1.128 267 A HN 0.558 nan 8.150 nan 0.000 0.484 268 P HA 0.218 nan 4.420 nan 0.000 0.272 268 P C -0.498 176.495 177.300 -0.512 0.000 1.240 268 P CA -0.296 62.541 63.100 -0.439 0.000 0.791 268 P CB 0.648 32.035 31.700 -0.523 0.000 0.978 269 K N 1.337 121.429 120.400 -0.512 0.000 2.281 269 K HA 0.249 4.569 4.320 -0.000 0.000 0.272 269 K C -0.600 175.785 176.600 -0.359 0.000 1.048 269 K CA -0.352 55.735 56.287 -0.333 0.000 0.898 269 K CB -0.041 32.337 32.500 -0.203 0.000 1.128 269 K HN 0.233 nan 8.250 nan 0.000 0.460 270 F N 2.175 122.152 119.950 0.045 0.000 2.645 270 F HA 0.189 4.716 4.527 -0.000 0.000 0.300 270 F C 0.619 176.440 175.800 0.036 0.000 1.115 270 F CA -0.340 57.702 58.000 0.070 0.000 1.355 270 F CB 0.316 39.359 39.000 0.072 0.000 1.026 270 F HN 0.421 nan 8.300 nan 0.000 0.536 271 Q N 0.000 119.881 119.800 0.135 0.000 2.315 271 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 271 Q CA 0.000 55.855 55.803 0.086 0.000 1.022 271 Q CB 0.000 28.769 28.738 0.051 0.000 1.108 271 Q HN 0.000 nan 8.270 nan 0.000 0.481