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 2uyj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKIIETQRA PGAIGPYVQG VDLGSMVFTS GQIPVXPQTG EIPADVQDQA DATA SEQUENCE RLSLENVKAI VVAAGLSVGD IIKMTVFITD LNDFATINEV YKQFFDEHQA DATA SEQUENCE TYPTRSCVQV ARLPKDVKLE IEAIAVRS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.318 55.300 0.029 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 K N 2.667 123.086 120.400 0.031 0.000 5.167 2 K HA -0.158 4.160 4.320 -0.003 0.000 0.510 2 K C -1.027 175.590 176.600 0.028 0.000 1.254 2 K CA 1.476 57.780 56.287 0.028 0.000 1.209 2 K CB -0.350 32.159 32.500 0.015 0.000 1.889 2 K HN 0.285 nan 8.250 nan 0.000 0.302 3 K N 4.858 125.279 120.400 0.036 0.000 2.471 3 K HA 0.420 4.739 4.320 -0.003 0.000 0.252 3 K C -0.352 176.272 176.600 0.039 0.000 0.938 3 K CA -0.767 55.540 56.287 0.033 0.000 0.796 3 K CB 0.995 33.514 32.500 0.032 0.000 1.161 3 K HN 0.421 nan 8.250 nan 0.000 0.425 4 I N 4.950 125.539 120.570 0.033 0.000 2.598 4 I HA 0.198 4.366 4.170 -0.003 0.000 0.284 4 I C 0.501 176.641 176.117 0.038 0.000 1.140 4 I CA 0.019 61.340 61.300 0.036 0.000 1.420 4 I CB 0.458 38.473 38.000 0.026 0.000 1.387 4 I HN 0.565 nan 8.210 nan 0.000 0.553 5 I N 6.866 127.466 120.570 0.050 0.000 2.342 5 I HA 0.248 4.416 4.170 -0.003 0.000 0.291 5 I C 0.149 176.293 176.117 0.044 0.000 1.010 5 I CA -0.048 61.280 61.300 0.047 0.000 1.308 5 I CB 0.928 38.962 38.000 0.056 0.000 1.400 5 I HN 0.602 nan 8.210 nan 0.000 0.488 6 E N 4.417 124.637 120.200 0.033 0.000 2.241 6 E HA 0.507 4.855 4.350 -0.003 0.000 0.263 6 E C -1.279 175.336 176.600 0.024 0.000 0.882 6 E CA -0.449 55.968 56.400 0.027 0.000 0.769 6 E CB 1.912 31.622 29.700 0.016 0.000 1.185 6 E HN 0.536 nan 8.360 nan 0.000 0.415 7 T N 2.110 116.680 114.554 0.027 0.000 2.956 7 T HA 0.381 4.729 4.350 -0.003 0.000 0.312 7 T C 0.345 175.058 174.700 0.022 0.000 1.151 7 T CA 0.383 62.497 62.100 0.023 0.000 1.024 7 T CB 1.617 70.500 68.868 0.025 0.000 1.140 7 T HN 0.488 nan 8.240 nan 0.000 0.473 8 Q N 2.391 122.201 119.800 0.017 0.000 2.389 8 Q HA 0.166 4.504 4.340 -0.003 0.000 0.204 8 Q C 1.930 177.941 176.000 0.018 0.000 0.944 8 Q CA 1.165 56.977 55.803 0.015 0.000 0.908 8 Q CB -0.409 28.336 28.738 0.011 0.000 1.002 8 Q HN 0.781 nan 8.270 nan 0.000 0.493 9 R N -0.237 120.274 120.500 0.019 0.000 2.307 9 R HA 0.409 4.747 4.340 -0.003 0.000 0.199 9 R C 0.633 176.947 176.300 0.024 0.000 1.000 9 R CA 0.681 56.793 56.100 0.021 0.000 1.023 9 R CB 0.398 30.711 30.300 0.021 0.000 0.908 9 R HN 0.543 nan 8.270 nan 0.000 0.473 10 A N 0.726 123.563 122.820 0.028 0.000 2.386 10 A HA 0.631 4.949 4.320 -0.003 0.000 0.308 10 A C -2.607 175.000 177.584 0.038 0.000 1.128 10 A CA -2.126 49.931 52.037 0.033 0.000 0.789 10 A CB 0.982 20.006 19.000 0.040 0.000 1.325 10 A HN -0.153 nan 8.150 nan 0.000 0.437 11 P HA 0.271 nan 4.420 nan 0.000 0.271 11 P C 0.333 177.670 177.300 0.062 0.000 1.216 11 P CA 0.310 63.440 63.100 0.049 0.000 0.776 11 P CB 0.539 32.272 31.700 0.055 0.000 0.881 12 G N 2.451 111.275 108.800 0.040 0.000 2.340 12 G HA2 0.322 4.280 3.960 -0.003 0.000 0.245 12 G HA3 0.322 4.280 3.960 -0.003 0.000 0.245 12 G C 0.137 175.045 174.900 0.014 0.000 1.294 12 G CA -0.230 44.882 45.100 0.019 0.000 0.896 12 G HN 0.649 nan 8.290 nan 0.000 0.522 13 A N 3.111 125.907 122.820 -0.040 0.000 2.524 13 A HA 0.087 4.406 4.320 -0.003 0.000 0.271 13 A C 1.370 178.763 177.584 -0.318 0.000 1.097 13 A CA -0.073 51.803 52.037 -0.268 0.000 0.791 13 A CB -0.185 18.573 19.000 -0.403 0.000 1.028 13 A HN 0.747 nan 8.150 nan 0.000 0.518 14 I N 2.649 123.104 120.570 -0.191 0.000 2.130 14 I HA -0.021 4.147 4.170 -0.003 0.000 0.234 14 I C 1.942 177.960 176.117 -0.165 0.000 1.067 14 I CA 1.540 62.790 61.300 -0.083 0.000 1.339 14 I CB -0.214 37.824 38.000 0.063 0.000 1.073 14 I HN 0.701 nan 8.210 nan 0.000 0.405 15 G N 0.218 108.929 108.800 -0.149 0.000 2.531 15 G HA2 0.224 4.183 3.960 -0.003 0.000 0.253 15 G HA3 0.224 4.183 3.960 -0.003 0.000 0.253 15 G C -2.278 172.458 174.900 -0.273 0.000 1.439 15 G CA -0.342 44.700 45.100 -0.096 0.000 1.056 15 G HN 0.164 nan 8.290 nan 0.000 0.555 16 P HA 0.244 nan 4.420 nan 0.000 0.231 16 P C -1.594 175.746 177.300 0.066 0.000 1.811 16 P CA 0.055 63.134 63.100 -0.036 0.000 1.051 16 P CB -0.746 30.967 31.700 0.021 0.000 1.951 17 Y N -0.519 119.782 120.300 0.002 0.000 2.670 17 Y HA 0.649 5.197 4.550 -0.003 0.000 0.334 17 Y C -0.734 175.172 175.900 0.010 0.000 1.185 17 Y CA -1.919 56.184 58.100 0.005 0.000 1.053 17 Y CB 0.716 39.181 38.460 0.009 0.000 1.298 17 Y HN -0.027 nan 8.280 nan 0.000 0.459 18 V N -0.411 119.617 119.914 0.190 0.000 2.850 18 V HA 0.452 4.570 4.120 -0.003 0.000 0.315 18 V C 0.622 176.864 176.094 0.247 0.000 1.064 18 V CA -0.734 61.642 62.300 0.128 0.000 0.979 18 V CB 1.761 33.626 31.823 0.071 0.000 1.039 18 V HN 1.040 nan 8.190 nan 0.000 0.452 19 Q N 2.292 122.201 119.800 0.182 0.000 2.124 19 Q HA 0.240 4.579 4.340 -0.003 0.000 0.202 19 Q C 0.961 177.045 176.000 0.139 0.000 0.977 19 Q CA 1.613 57.523 55.803 0.179 0.000 0.850 19 Q CB 0.025 28.837 28.738 0.122 0.000 0.901 19 Q HN 1.058 nan 8.270 nan 0.000 0.429 20 G N -0.990 107.882 108.800 0.119 0.000 2.698 20 G HA2 0.520 4.478 3.960 -0.003 0.000 0.293 20 G HA3 0.520 4.478 3.960 -0.003 0.000 0.293 20 G C -1.690 173.277 174.900 0.112 0.000 1.437 20 G CA -0.609 44.563 45.100 0.119 0.000 0.852 20 G HN -0.041 nan 8.290 nan 0.000 0.499 21 V N 0.338 120.336 119.914 0.139 0.000 2.789 21 V HA 0.631 4.749 4.120 -0.003 0.000 0.311 21 V C -1.396 174.788 176.094 0.150 0.000 1.073 21 V CA -0.884 61.489 62.300 0.121 0.000 0.921 21 V CB 2.142 34.022 31.823 0.095 0.000 1.009 21 V HN 0.754 nan 8.190 nan 0.000 0.426 22 D N 3.007 123.472 120.400 0.107 0.000 2.425 22 D HA 0.463 5.102 4.640 -0.003 0.000 0.240 22 D C 0.135 176.489 176.300 0.091 0.000 1.080 22 D CA -0.332 53.726 54.000 0.097 0.000 0.836 22 D CB 1.769 42.608 40.800 0.064 0.000 1.125 22 D HN 0.487 nan 8.370 nan 0.000 0.525 23 L N 3.133 124.424 121.223 0.114 0.000 2.700 23 L HA 0.356 4.694 4.340 -0.003 0.000 0.234 23 L C 1.734 178.647 176.870 0.072 0.000 1.156 23 L CA 0.090 54.989 54.840 0.098 0.000 0.946 23 L CB -0.112 42.033 42.059 0.144 0.000 1.216 23 L HN 0.731 nan 8.230 nan 0.000 0.493 24 G N 0.983 109.819 108.800 0.059 0.000 5.353 24 G HA2 -0.431 3.527 3.960 -0.003 0.000 0.283 24 G HA3 -0.431 3.527 3.960 -0.003 0.000 0.283 24 G C 1.198 176.121 174.900 0.038 0.000 1.457 24 G CA 0.650 45.776 45.100 0.043 0.000 0.951 24 G HN 0.399 nan 8.290 nan 0.000 0.731 25 S N 0.587 116.312 115.700 0.043 0.000 2.406 25 S HA 0.429 4.897 4.470 -0.003 0.000 0.228 25 S C 1.174 175.791 174.600 0.028 0.000 1.020 25 S CA 1.639 59.859 58.200 0.033 0.000 0.965 25 S CB -0.001 63.221 63.200 0.037 0.000 0.798 25 S HN 0.653 nan 8.310 nan 0.000 0.488 26 M N 1.259 120.890 119.600 0.052 0.000 2.530 26 M HA 0.565 5.044 4.480 -0.003 0.000 0.307 26 M C -1.692 174.644 176.300 0.061 0.000 1.161 26 M CA -0.635 54.681 55.300 0.026 0.000 0.903 26 M CB 2.678 35.316 32.600 0.064 0.000 1.711 26 M HN -0.120 nan 8.290 nan 0.000 0.451 27 V N 2.345 122.243 119.914 -0.026 0.000 2.540 27 V HA 0.557 4.675 4.120 -0.003 0.000 0.302 27 V C -1.255 174.798 176.094 -0.069 0.000 1.035 27 V CA -0.528 61.797 62.300 0.042 0.000 0.873 27 V CB 1.943 33.783 31.823 0.029 0.000 0.992 27 V HN 0.593 nan 8.190 nan 0.000 0.428 28 F N 2.250 122.222 119.950 0.038 0.000 2.458 28 F HA 0.595 5.119 4.527 -0.003 0.000 0.336 28 F C 0.733 176.560 175.800 0.045 0.000 1.114 28 F CA -0.558 57.468 58.000 0.042 0.000 0.987 28 F CB 2.138 41.162 39.000 0.041 0.000 1.130 28 F HN 0.536 nan 8.300 nan 0.000 0.458 29 T N -0.411 114.257 114.554 0.189 0.000 2.907 29 T HA 0.484 4.832 4.350 -0.003 0.000 0.284 29 T C 0.314 175.099 174.700 0.142 0.000 1.004 29 T CA -0.801 61.383 62.100 0.140 0.000 1.063 29 T CB 1.221 70.141 68.868 0.087 0.000 0.992 29 T HN 0.456 nan 8.240 nan 0.000 0.483 30 S N 1.068 116.830 115.700 0.104 0.000 2.569 30 S HA 0.392 4.860 4.470 -0.003 0.000 0.274 30 S C 1.137 175.748 174.600 0.017 0.000 1.353 30 S CA -0.092 58.124 58.200 0.026 0.000 1.023 30 S CB -0.070 63.104 63.200 -0.044 0.000 0.876 30 S HN 1.092 nan 8.310 nan 0.000 0.540 31 G N 2.055 110.846 108.800 -0.016 0.000 2.299 31 G HA2 0.194 4.152 3.960 -0.003 0.000 0.256 31 G HA3 0.194 4.152 3.960 -0.003 0.000 0.256 31 G C -0.398 174.497 174.900 -0.008 0.000 1.259 31 G CA -0.351 44.768 45.100 0.032 0.000 0.943 31 G HN 0.474 nan 8.290 nan 0.000 0.479 32 Q N 1.215 121.033 119.800 0.030 0.000 2.303 32 Q HA 0.359 4.698 4.340 -0.003 0.000 0.257 32 Q C 0.662 176.674 176.000 0.019 0.000 0.941 32 Q CA -0.342 55.471 55.803 0.015 0.000 0.931 32 Q CB 1.817 30.561 28.738 0.010 0.000 1.215 32 Q HN 0.726 nan 8.270 nan 0.000 0.437 33 I N -0.345 120.232 120.570 0.011 0.000 2.676 33 I HA 0.555 4.723 4.170 -0.003 0.000 0.309 33 I C -1.998 174.124 176.117 0.009 0.000 0.990 33 I CA -2.831 58.478 61.300 0.015 0.000 1.168 33 I CB 1.892 39.899 38.000 0.011 0.000 1.343 33 I HN 0.247 nan 8.210 nan 0.000 0.482 34 P HA 0.120 nan 4.420 nan 0.000 0.238 34 P C -0.267 177.038 177.300 0.007 0.000 1.729 34 P CA 0.215 63.315 63.100 0.001 0.000 1.055 34 P CB 0.016 31.716 31.700 0.001 0.000 1.980 38 Q N 0.940 120.749 119.800 0.013 0.000 2.123 38 Q HA 0.017 4.355 4.340 -0.003 0.000 0.199 38 Q C 1.801 177.807 176.000 0.010 0.000 0.966 38 Q CA 2.288 58.098 55.803 0.011 0.000 0.845 38 Q CB -0.714 28.030 28.738 0.010 0.000 0.907 38 Q HN 0.709 nan 8.270 nan 0.000 0.439 39 T N -4.470 110.090 114.554 0.010 0.000 3.001 39 T HA 0.361 4.709 4.350 -0.003 0.000 0.251 39 T C 1.368 176.074 174.700 0.010 0.000 1.040 39 T CA 0.742 62.848 62.100 0.009 0.000 0.985 39 T CB 0.522 69.395 68.868 0.008 0.000 1.011 39 T HN 0.368 nan 8.240 nan 0.000 0.509 40 G N 0.748 109.556 108.800 0.013 0.000 2.189 40 G HA2 -0.144 3.814 3.960 -0.003 0.000 0.267 40 G HA3 -0.144 3.814 3.960 -0.003 0.000 0.267 40 G C 0.120 175.028 174.900 0.014 0.000 0.975 40 G CA 0.714 45.822 45.100 0.015 0.000 0.644 40 G HN 1.193 nan 8.290 nan 0.000 0.537 41 E N -0.234 119.973 120.200 0.011 0.000 2.366 41 E HA 0.672 5.020 4.350 -0.003 0.000 0.266 41 E C 0.255 176.861 176.600 0.010 0.000 1.051 41 E CA 0.076 56.482 56.400 0.010 0.000 0.884 41 E CB 0.688 30.393 29.700 0.008 0.000 1.006 41 E HN 0.787 nan 8.360 nan 0.000 0.417 42 I N 3.647 124.223 120.570 0.010 0.000 2.312 42 I HA 0.297 4.465 4.170 -0.003 0.000 0.290 42 I C -1.892 174.230 176.117 0.008 0.000 1.008 42 I CA -1.772 59.533 61.300 0.009 0.000 1.226 42 I CB 1.801 39.807 38.000 0.011 0.000 1.371 42 I HN 0.497 nan 8.210 nan 0.000 0.468 43 P HA 0.122 nan 4.420 nan 0.000 0.271 43 P C 0.285 177.589 177.300 0.007 0.000 1.218 43 P CA -0.279 62.825 63.100 0.006 0.000 0.780 43 P CB 1.288 32.991 31.700 0.004 0.000 0.901 44 A N 2.324 125.147 122.820 0.007 0.000 1.898 44 A HA -0.033 4.285 4.320 -0.003 0.000 0.214 44 A C 0.634 178.223 177.584 0.008 0.000 1.183 44 A CA 0.958 52.999 52.037 0.007 0.000 0.622 44 A CB -0.696 18.308 19.000 0.007 0.000 0.824 44 A HN 0.515 nan 8.150 nan 0.000 0.444 45 D N -0.724 119.680 120.400 0.007 0.000 2.345 45 D HA 0.241 4.879 4.640 -0.003 0.000 0.247 45 D C 1.088 177.392 176.300 0.006 0.000 1.108 45 D CA -0.078 53.926 54.000 0.006 0.000 0.894 45 D CB 1.608 42.411 40.800 0.005 0.000 1.203 45 D HN -0.093 nan 8.370 nan 0.000 0.430 46 V N 2.873 122.791 119.914 0.008 0.000 2.490 46 V HA -0.305 3.813 4.120 -0.003 0.000 0.250 46 V C 2.397 178.492 176.094 0.002 0.000 1.061 46 V CA 2.855 65.159 62.300 0.008 0.000 1.064 46 V CB -0.496 31.335 31.823 0.013 0.000 0.670 46 V HN 0.693 nan 8.190 nan 0.000 0.461 47 Q N -0.732 119.068 119.800 -0.000 0.000 2.020 47 Q HA -0.308 4.030 4.340 -0.003 0.000 0.202 47 Q C 1.950 177.947 176.000 -0.004 0.000 0.982 47 Q CA 2.166 57.968 55.803 -0.002 0.000 0.838 47 Q CB -0.930 27.808 28.738 0.001 0.000 0.899 47 Q HN 0.783 nan 8.270 nan 0.000 0.423 48 D N 0.006 120.406 120.400 -0.001 0.000 2.144 48 D HA -0.140 4.498 4.640 -0.003 0.000 0.200 48 D C 2.071 178.366 176.300 -0.009 0.000 0.978 48 D CA 1.354 55.352 54.000 -0.003 0.000 0.833 48 D CB -0.171 40.630 40.800 0.001 0.000 0.961 48 D HN 0.678 nan 8.370 nan 0.000 0.470 49 Q N 0.509 120.306 119.800 -0.005 0.000 2.050 49 Q HA -0.102 4.236 4.340 -0.003 0.000 0.202 49 Q C 2.302 178.291 176.000 -0.018 0.000 0.980 49 Q CA 1.379 57.179 55.803 -0.006 0.000 0.840 49 Q CB -0.151 28.590 28.738 0.005 0.000 0.898 49 Q HN 0.220 nan 8.270 nan 0.000 0.424 50 A N 1.317 124.127 122.820 -0.017 0.000 1.883 50 A HA -0.254 4.064 4.320 -0.003 0.000 0.217 50 A C 2.081 179.615 177.584 -0.083 0.000 1.186 50 A CA 1.837 53.857 52.037 -0.029 0.000 0.624 50 A CB -0.532 18.461 19.000 -0.012 0.000 0.822 50 A HN 0.188 nan 8.150 nan 0.000 0.444 51 R N -0.707 119.751 120.500 -0.069 0.000 2.081 51 R HA -0.111 4.227 4.340 -0.003 0.000 0.235 51 R C 1.929 178.160 176.300 -0.116 0.000 1.131 51 R CA 1.734 57.779 56.100 -0.091 0.000 0.960 51 R CB -0.673 29.612 30.300 -0.024 0.000 0.856 51 R HN 0.439 nan 8.270 nan 0.000 0.436 52 L N 0.093 121.273 121.223 -0.071 0.000 2.093 52 L HA -0.035 4.304 4.340 -0.003 0.000 0.208 52 L C 1.814 178.633 176.870 -0.085 0.000 1.085 52 L CA 1.947 56.752 54.840 -0.059 0.000 0.755 52 L CB -0.549 41.495 42.059 -0.025 0.000 0.904 52 L HN 0.215 nan 8.230 nan 0.000 0.435 53 S N -0.265 115.380 115.700 -0.092 0.000 2.368 53 S HA -0.161 4.307 4.470 -0.003 0.000 0.225 53 S C 1.991 176.482 174.600 -0.181 0.000 1.030 53 S CA 1.588 59.733 58.200 -0.092 0.000 0.999 53 S CB -0.658 62.511 63.200 -0.052 0.000 0.844 53 S HN 0.452 nan 8.310 nan 0.000 0.459 54 L N 1.442 122.460 121.223 -0.342 0.000 2.079 54 L HA -0.145 4.194 4.340 -0.003 0.000 0.210 54 L C 2.771 179.275 176.870 -0.610 0.000 1.081 54 L CA 1.136 55.537 54.840 -0.732 0.000 0.752 54 L CB -0.528 40.709 42.059 -1.371 0.000 0.896 54 L HN 0.223 nan 8.230 nan 0.000 0.433 55 E N -0.107 119.903 120.200 -0.317 0.000 2.106 55 E HA -0.149 4.199 4.350 -0.003 0.000 0.192 55 E C 1.959 178.542 176.600 -0.028 0.000 0.984 55 E CA 0.814 57.180 56.400 -0.058 0.000 0.806 55 E CB -0.311 29.386 29.700 -0.005 0.000 0.750 55 E HN 0.470 nan 8.360 nan 0.000 0.458 56 N N 0.430 119.098 118.700 -0.054 0.000 2.188 56 N HA -0.103 4.635 4.740 -0.003 0.000 0.184 56 N C 2.005 177.507 175.510 -0.013 0.000 1.018 56 N CA 0.626 53.665 53.050 -0.018 0.000 0.858 56 N CB -0.322 38.157 38.487 -0.013 0.000 0.989 56 N HN -0.011 nan 8.380 nan 0.000 0.426 57 V N 1.676 121.563 119.914 -0.046 0.000 2.295 57 V HA -0.223 3.895 4.120 -0.003 0.000 0.246 57 V C 2.476 178.573 176.094 0.006 0.000 1.049 57 V CA 1.494 63.781 62.300 -0.020 0.000 1.024 57 V CB -0.462 31.331 31.823 -0.050 0.000 0.648 57 V HN 0.342 nan 8.190 nan 0.000 0.447 58 K N 0.160 120.574 120.400 0.023 0.000 2.034 58 K HA -0.288 4.030 4.320 -0.003 0.000 0.214 58 K C 2.196 178.805 176.600 0.015 0.000 1.051 58 K CA 2.026 58.339 56.287 0.044 0.000 0.931 58 K CB -0.430 32.152 32.500 0.136 0.000 0.715 58 K HN 0.434 nan 8.250 nan 0.000 0.446 59 A N 1.117 123.951 122.820 0.023 0.000 1.908 59 A HA -0.169 4.149 4.320 -0.003 0.000 0.218 59 A C 2.120 179.717 177.584 0.022 0.000 1.181 59 A CA 1.814 53.864 52.037 0.022 0.000 0.627 59 A CB -0.581 18.434 19.000 0.024 0.000 0.818 59 A HN 0.394 nan 8.150 nan 0.000 0.445 60 I N -0.724 119.862 120.570 0.027 0.000 2.315 60 I HA -0.169 3.999 4.170 -0.003 0.000 0.248 60 I C 2.283 178.418 176.117 0.029 0.000 1.117 60 I CA 0.843 62.164 61.300 0.035 0.000 1.404 60 I CB -0.264 37.765 38.000 0.049 0.000 1.071 60 I HN 0.141 nan 8.210 nan 0.000 0.419 61 V N 0.329 120.255 119.914 0.020 0.000 2.358 61 V HA -0.206 3.912 4.120 -0.003 0.000 0.246 61 V C 2.436 178.532 176.094 0.002 0.000 1.047 61 V CA 1.432 63.739 62.300 0.011 0.000 1.035 61 V CB -0.276 31.548 31.823 0.003 0.000 0.658 61 V HN 0.230 nan 8.190 nan 0.000 0.452 62 V N 0.419 120.330 119.914 -0.005 0.000 2.343 62 V HA -0.236 3.882 4.120 -0.003 0.000 0.247 62 V C 2.699 178.796 176.094 0.006 0.000 1.051 62 V CA 1.894 64.191 62.300 -0.005 0.000 1.036 62 V CB -1.116 30.701 31.823 -0.009 0.000 0.654 62 V HN 0.559 nan 8.190 nan 0.000 0.451 63 A N -0.021 122.806 122.820 0.013 0.000 2.024 63 A HA -0.067 4.251 4.320 -0.003 0.000 0.220 63 A C 2.230 179.825 177.584 0.019 0.000 1.164 63 A CA 1.784 53.831 52.037 0.017 0.000 0.643 63 A CB -0.532 18.482 19.000 0.023 0.000 0.806 63 A HN 0.599 nan 8.150 nan 0.000 0.451 64 A N -1.891 120.941 122.820 0.021 0.000 2.238 64 A HA 0.408 4.726 4.320 -0.003 0.000 0.208 64 A C 1.737 179.331 177.584 0.016 0.000 1.177 64 A CA 1.190 53.240 52.037 0.023 0.000 0.804 64 A CB -0.827 18.191 19.000 0.029 0.000 0.823 64 A HN 1.864 nan 8.150 nan 0.000 0.482 65 G N -1.716 107.090 108.800 0.010 0.000 2.131 65 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.223 65 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.223 65 G C 0.067 174.968 174.900 0.002 0.000 0.990 65 G CA 0.396 45.500 45.100 0.006 0.000 0.671 65 G HN 0.408 nan 8.290 nan 0.000 0.521 66 L N -0.218 121.005 121.223 -0.001 0.000 2.293 66 L HA 0.905 5.243 4.340 -0.003 0.000 0.264 66 L C 0.891 177.748 176.870 -0.020 0.000 1.029 66 L CA -0.419 54.416 54.840 -0.008 0.000 0.897 66 L CB 1.814 43.870 42.059 -0.006 0.000 1.497 66 L HN 0.462 nan 8.230 nan 0.000 0.495 67 S N -2.032 113.650 115.700 -0.030 0.000 2.685 67 S HA 0.353 4.821 4.470 -0.003 0.000 0.282 67 S C 0.399 174.950 174.600 -0.081 0.000 1.159 67 S CA -0.730 57.432 58.200 -0.063 0.000 0.833 67 S CB 1.486 64.656 63.200 -0.051 0.000 1.151 67 S HN 0.194 nan 8.310 nan 0.000 0.485 68 V N 1.356 121.157 119.914 -0.188 0.000 2.453 68 V HA -0.087 4.031 4.120 -0.003 0.000 0.252 68 V C 2.536 178.625 176.094 -0.009 0.000 1.068 68 V CA 2.553 64.725 62.300 -0.213 0.000 1.070 68 V CB -1.403 30.012 31.823 -0.681 0.000 0.664 68 V HN 1.065 nan 8.190 nan 0.000 0.461 69 G N -1.010 107.782 108.800 -0.012 0.000 2.679 69 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.212 69 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.212 69 G C 1.018 175.942 174.900 0.039 0.000 1.137 69 G CA 0.583 45.711 45.100 0.047 0.000 0.787 69 G HN 0.519 nan 8.290 nan 0.000 0.534 70 D N 0.151 120.566 120.400 0.025 0.000 2.350 70 D HA 0.092 4.730 4.640 -0.003 0.000 0.213 70 D C 0.989 177.303 176.300 0.023 0.000 1.031 70 D CA -0.148 53.861 54.000 0.014 0.000 0.861 70 D CB 0.527 41.326 40.800 -0.001 0.000 0.926 70 D HN 0.283 nan 8.370 nan 0.000 0.520 71 I N 2.046 122.659 120.570 0.073 0.000 2.505 71 I HA -0.040 4.128 4.170 -0.003 0.000 0.287 71 I C 1.530 177.678 176.117 0.052 0.000 1.104 71 I CA -0.055 61.299 61.300 0.090 0.000 1.387 71 I CB 0.769 38.902 38.000 0.221 0.000 1.404 71 I HN -0.111 nan 8.210 nan 0.000 0.528 72 I N 2.968 123.538 120.570 0.000 0.000 4.035 72 I HA 0.327 4.495 4.170 -0.003 0.000 0.321 72 I C 0.339 176.442 176.117 -0.022 0.000 1.289 72 I CA 0.431 61.719 61.300 -0.020 0.000 1.236 72 I CB 0.098 38.078 38.000 -0.034 0.000 1.076 72 I HN 0.303 nan 8.210 nan 0.000 0.418 73 K N 1.328 121.717 120.400 -0.019 0.000 2.535 73 K HA 0.696 5.014 4.320 -0.003 0.000 0.251 73 K C -1.624 174.989 176.600 0.021 0.000 0.942 73 K CA -0.591 55.690 56.287 -0.011 0.000 0.798 73 K CB 1.616 34.096 32.500 -0.033 0.000 1.267 73 K HN 0.205 nan 8.250 nan 0.000 0.434 74 M N 2.353 121.982 119.600 0.047 0.000 2.457 74 M HA 0.411 4.889 4.480 -0.003 0.000 0.300 74 M C -0.841 175.456 176.300 -0.005 0.000 1.141 74 M CA -0.826 54.516 55.300 0.071 0.000 0.901 74 M CB 2.638 35.356 32.600 0.198 0.000 1.687 74 M HN 0.535 nan 8.290 nan 0.000 0.449 75 T N 2.197 116.707 114.554 -0.072 0.000 2.779 75 T HA 0.524 4.872 4.350 -0.003 0.000 0.280 75 T C -0.466 174.021 174.700 -0.355 0.000 0.987 75 T CA -0.545 61.384 62.100 -0.286 0.000 0.966 75 T CB 1.261 69.864 68.868 -0.442 0.000 0.933 75 T HN 0.405 nan 8.240 nan 0.000 0.442 76 V N 4.824 124.540 119.914 -0.330 0.000 2.275 76 V HA 0.385 4.503 4.120 -0.003 0.000 0.272 76 V C -0.658 175.311 176.094 -0.208 0.000 1.028 76 V CA -0.928 61.281 62.300 -0.151 0.000 0.810 76 V CB -0.458 31.366 31.823 0.002 0.000 1.043 76 V HN 0.770 nan 8.190 nan 0.000 0.453 77 F N 5.839 125.814 119.950 0.041 0.000 2.445 77 F HA 0.607 5.133 4.527 -0.001 0.000 0.359 77 F C 0.486 176.305 175.800 0.032 0.000 1.101 77 F CA -0.463 57.553 58.000 0.026 0.000 1.177 77 F CB 0.628 39.636 39.000 0.013 0.000 1.110 77 F HN 0.450 nan 8.300 nan 0.000 0.522 78 I N -0.583 120.100 120.570 0.188 0.000 3.002 78 I HA 0.575 4.743 4.170 -0.003 0.000 0.310 78 I C 0.518 176.695 176.117 0.100 0.000 1.087 78 I CA -0.759 60.618 61.300 0.130 0.000 1.017 78 I CB 2.520 40.594 38.000 0.122 0.000 1.226 78 I HN 0.545 nan 8.210 nan 0.000 0.443 79 T N -2.348 112.251 114.554 0.074 0.000 3.022 79 T HA 0.219 4.567 4.350 -0.003 0.000 0.250 79 T C 0.083 174.808 174.700 0.043 0.000 1.060 79 T CA 0.253 62.384 62.100 0.052 0.000 1.013 79 T CB -0.195 68.696 68.868 0.038 0.000 0.982 79 T HN 0.682 nan 8.240 nan 0.000 0.508 80 D N 0.075 120.506 120.400 0.052 0.000 2.616 80 D HA 0.341 4.979 4.640 -0.003 0.000 0.238 80 D C 0.720 177.059 176.300 0.066 0.000 1.354 80 D CA -0.577 53.451 54.000 0.046 0.000 0.970 80 D CB 1.369 42.194 40.800 0.041 0.000 1.369 80 D HN 0.033 nan 8.370 nan 0.000 0.585 81 L N 2.800 124.048 121.223 0.042 0.000 2.187 81 L HA -0.130 4.208 4.340 -0.003 0.000 0.213 81 L C 1.747 178.675 176.870 0.097 0.000 1.100 81 L CA 0.702 55.569 54.840 0.045 0.000 0.765 81 L CB -0.121 41.910 42.059 -0.047 0.000 0.904 81 L HN 0.383 nan 8.230 nan 0.000 0.437 82 N N -0.131 118.609 118.700 0.066 0.000 2.443 82 N HA -0.169 4.570 4.740 -0.003 0.000 0.184 82 N C 1.012 176.570 175.510 0.080 0.000 1.037 82 N CA 1.048 54.138 53.050 0.068 0.000 0.896 82 N CB -0.272 38.238 38.487 0.039 0.000 0.959 82 N HN 0.367 nan 8.380 nan 0.000 0.442 83 D N -0.476 119.979 120.400 0.091 0.000 2.349 83 D HA -0.037 4.601 4.640 -0.003 0.000 0.224 83 D C 1.403 177.752 176.300 0.082 0.000 1.029 83 D CA -0.059 53.983 54.000 0.071 0.000 0.879 83 D CB -0.245 40.592 40.800 0.061 0.000 0.906 83 D HN 0.197 nan 8.370 nan 0.000 0.528 84 F N 2.150 122.089 119.950 -0.019 0.000 2.146 84 F HA -0.088 4.437 4.527 -0.002 0.000 0.298 84 F C 2.227 178.005 175.800 -0.036 0.000 1.096 84 F CA 1.081 59.060 58.000 -0.034 0.000 1.275 84 F CB -0.140 38.832 39.000 -0.046 0.000 1.008 84 F HN -0.038 nan 8.300 nan 0.000 0.480 85 A N -0.535 122.248 122.820 -0.061 0.000 1.917 85 A HA -0.227 4.092 4.320 -0.003 0.000 0.219 85 A C 2.223 179.710 177.584 -0.162 0.000 1.182 85 A CA 2.505 54.466 52.037 -0.125 0.000 0.633 85 A CB -1.452 17.540 19.000 -0.013 0.000 0.819 85 A HN 0.433 nan 8.150 nan 0.000 0.448 86 T N 0.012 114.503 114.554 -0.105 0.000 2.770 86 T HA -0.032 4.316 4.350 -0.003 0.000 0.263 86 T C 1.807 176.444 174.700 -0.105 0.000 1.039 86 T CA 1.369 63.422 62.100 -0.077 0.000 1.142 86 T CB -0.377 68.470 68.868 -0.034 0.000 0.868 86 T HN 0.416 nan 8.240 nan 0.000 0.435 87 I N 1.509 121.989 120.570 -0.149 0.000 2.208 87 I HA -0.206 3.962 4.170 -0.003 0.000 0.245 87 I C 2.493 178.489 176.117 -0.202 0.000 1.097 87 I CA 1.092 62.304 61.300 -0.147 0.000 1.363 87 I CB -0.314 37.605 38.000 -0.135 0.000 1.051 87 I HN 0.168 nan 8.210 nan 0.000 0.413 88 N N 0.644 119.075 118.700 -0.448 0.000 2.244 88 N HA -0.167 4.572 4.740 -0.003 0.000 0.183 88 N C 1.936 177.348 175.510 -0.164 0.000 1.016 88 N CA 1.658 54.431 53.050 -0.463 0.000 0.866 88 N CB -0.128 37.893 38.487 -0.776 0.000 0.980 88 N HN 0.462 nan 8.380 nan 0.000 0.430 89 E N 0.127 120.254 120.200 -0.121 0.000 2.047 89 E HA -0.057 4.291 4.350 -0.003 0.000 0.191 89 E C 2.231 178.853 176.600 0.037 0.000 0.987 89 E CA 1.474 57.855 56.400 -0.032 0.000 0.799 89 E CB -1.112 28.568 29.700 -0.032 0.000 0.752 89 E HN 0.146 nan 8.360 nan 0.000 0.449 90 V N -0.243 119.691 119.914 0.033 0.000 2.287 90 V HA -0.259 3.859 4.120 -0.003 0.000 0.248 90 V C 2.479 178.667 176.094 0.157 0.000 1.053 90 V CA 2.100 64.443 62.300 0.072 0.000 1.027 90 V CB -0.652 31.190 31.823 0.031 0.000 0.646 90 V HN 0.737 nan 8.190 nan 0.000 0.447 91 Y N 1.018 121.330 120.300 0.020 0.000 2.242 91 Y HA -0.173 4.375 4.550 -0.003 0.000 0.291 91 Y C 2.568 178.637 175.900 0.282 0.000 1.137 91 Y CA 2.041 60.214 58.100 0.122 0.000 1.181 91 Y CB -0.263 38.219 38.460 0.037 0.000 0.989 91 Y HN 0.175 nan 8.280 nan 0.000 0.527 92 K N 0.003 120.642 120.400 0.400 0.000 2.026 92 K HA -0.231 4.087 4.320 -0.003 0.000 0.208 92 K C 2.139 178.940 176.600 0.335 0.000 1.048 92 K CA 1.865 58.329 56.287 0.294 0.000 0.929 92 K CB -0.194 32.361 32.500 0.091 0.000 0.713 92 K HN 0.444 nan 8.250 nan 0.000 0.439 93 Q N -0.476 119.463 119.800 0.231 0.000 2.096 93 Q HA -0.213 4.126 4.340 -0.003 0.000 0.204 93 Q C 1.985 178.099 176.000 0.189 0.000 0.982 93 Q CA 1.863 57.772 55.803 0.176 0.000 0.850 93 Q CB -0.213 28.596 28.738 0.118 0.000 0.901 93 Q HN 0.323 nan 8.270 nan 0.000 0.422 94 F N 0.109 120.084 119.950 0.043 0.000 2.102 94 F HA -0.229 4.297 4.527 -0.002 0.000 0.298 94 F C 1.598 177.361 175.800 -0.062 0.000 1.105 94 F CA 1.421 59.384 58.000 -0.061 0.000 1.239 94 F CB -0.202 38.643 39.000 -0.258 0.000 0.991 94 F HN -0.036 nan 8.300 nan 0.000 0.474 95 F N 0.763 120.812 119.950 0.165 0.000 2.128 95 F HA -0.151 4.374 4.527 -0.004 0.000 0.295 95 F C 2.323 178.160 175.800 0.062 0.000 1.100 95 F CA 1.514 59.572 58.000 0.097 0.000 1.260 95 F CB -0.985 38.193 39.000 0.296 0.000 1.009 95 F HN -0.086 nan 8.300 nan 0.000 0.476 96 D N 0.481 121.059 120.400 0.296 0.000 2.127 96 D HA -0.214 4.424 4.640 -0.003 0.000 0.190 96 D C 2.061 178.361 176.300 0.001 0.000 1.000 96 D CA 1.595 55.677 54.000 0.137 0.000 0.839 96 D CB -0.668 40.229 40.800 0.162 0.000 0.955 96 D HN 0.339 nan 8.370 nan 0.000 0.446 97 E N -0.636 119.521 120.200 -0.072 0.000 2.187 97 E HA -0.217 4.131 4.350 -0.003 0.000 0.199 97 E C 1.282 177.645 176.600 -0.395 0.000 1.004 97 E CA 1.150 57.401 56.400 -0.248 0.000 0.813 97 E CB -0.165 29.309 29.700 -0.376 0.000 0.736 97 E HN 0.530 nan 8.360 nan 0.000 0.468 98 H N -0.591 118.348 119.070 -0.218 0.000 2.549 98 H HA 0.172 4.726 4.556 -0.003 0.000 0.279 98 H C -0.265 174.983 175.328 -0.134 0.000 1.018 98 H CA -0.052 55.856 56.048 -0.233 0.000 1.175 98 H CB 0.471 29.985 29.762 -0.414 0.000 1.485 98 H HN 0.045 nan 8.280 nan 0.000 0.543 99 Q N -0.377 119.409 119.800 -0.023 0.000 2.451 99 Q HA -0.182 4.156 4.340 -0.003 0.000 0.305 99 Q C -0.634 175.363 176.000 -0.006 0.000 1.345 99 Q CA 0.346 56.136 55.803 -0.022 0.000 0.854 99 Q CB -1.320 27.397 28.738 -0.035 0.000 1.162 99 Q HN 0.509 nan 8.270 nan 0.000 0.440 100 A N 0.434 123.276 122.820 0.036 0.000 2.318 100 A HA 0.602 4.920 4.320 -0.003 0.000 0.324 100 A C 0.323 177.895 177.584 -0.020 0.000 1.170 100 A CA -0.389 51.697 52.037 0.082 0.000 0.810 100 A CB 1.154 20.299 19.000 0.243 0.000 1.198 100 A HN 0.152 nan 8.150 nan 0.000 0.484 101 T N 2.564 117.066 114.554 -0.086 0.000 2.940 101 T HA 0.225 4.573 4.350 -0.003 0.000 0.309 101 T C -0.301 174.272 174.700 -0.210 0.000 1.056 101 T CA 0.936 62.908 62.100 -0.213 0.000 1.137 101 T CB -0.276 68.523 68.868 -0.114 0.000 0.976 101 T HN 0.328 nan 8.240 nan 0.000 0.547 102 Y N 3.331 123.541 120.300 -0.150 0.000 2.526 102 Y HA 0.273 4.822 4.550 -0.003 0.000 0.330 102 Y C -1.474 174.251 175.900 -0.291 0.000 1.156 102 Y CA -2.597 55.297 58.100 -0.343 0.000 1.419 102 Y CB -0.640 37.717 38.460 -0.172 0.000 1.250 102 Y HN 0.476 nan 8.280 nan 0.000 0.540 103 P HA 0.166 nan 4.420 nan 0.000 0.279 103 P C -0.275 177.005 177.300 -0.034 0.000 1.282 103 P CA -0.706 62.333 63.100 -0.101 0.000 0.788 103 P CB 0.323 31.972 31.700 -0.084 0.000 1.139 104 T N -1.800 112.743 114.554 -0.019 0.000 2.856 104 T HA 0.345 4.693 4.350 -0.003 0.000 0.306 104 T C 0.068 174.762 174.700 -0.009 0.000 1.062 104 T CA -0.358 61.733 62.100 -0.014 0.000 1.083 104 T CB 0.587 69.446 68.868 -0.015 0.000 0.984 104 T HN 0.499 nan 8.240 nan 0.000 0.542 105 R N 0.167 120.651 120.500 -0.027 0.000 2.668 105 R HA 0.550 4.888 4.340 -0.003 0.000 0.272 105 R C -1.552 174.706 176.300 -0.069 0.000 1.019 105 R CA -0.621 55.456 56.100 -0.040 0.000 0.894 105 R CB 2.194 32.451 30.300 -0.073 0.000 1.228 105 R HN 0.778 nan 8.270 nan 0.000 0.460 106 S N 1.224 116.865 115.700 -0.098 0.000 2.526 106 S HA 0.539 5.007 4.470 -0.003 0.000 0.293 106 S C -1.637 172.862 174.600 -0.167 0.000 1.092 106 S CA -0.583 57.541 58.200 -0.126 0.000 0.980 106 S CB 1.711 64.832 63.200 -0.130 0.000 1.048 106 S HN 0.626 nan 8.310 nan 0.000 0.483 107 C N 4.365 123.573 119.300 -0.153 0.000 2.446 107 C HA 0.860 5.318 4.460 -0.003 0.000 0.329 107 C C -0.812 174.091 174.990 -0.146 0.000 1.166 107 C CA -0.307 58.626 59.018 -0.142 0.000 1.341 107 C CB -0.700 27.008 27.740 -0.054 0.000 1.970 107 C HN 0.815 nan 8.230 nan 0.000 0.452 108 V N 4.000 123.856 119.914 -0.098 0.000 2.876 108 V HA 0.601 4.719 4.120 -0.003 0.000 0.312 108 V C -0.742 175.368 176.094 0.027 0.000 1.085 108 V CA -0.545 61.734 62.300 -0.035 0.000 0.945 108 V CB 1.747 33.583 31.823 0.021 0.000 1.017 108 V HN 0.947 nan 8.190 nan 0.000 0.428 109 Q N 2.446 122.253 119.800 0.011 0.000 2.349 109 Q HA 0.583 4.921 4.340 -0.003 0.000 0.254 109 Q C -0.276 175.756 176.000 0.053 0.000 0.980 109 Q CA -0.520 55.305 55.803 0.035 0.000 0.924 109 Q CB 1.595 30.337 28.738 0.006 0.000 1.209 109 Q HN 1.110 nan 8.270 nan 0.000 0.445 110 V N 0.870 120.832 119.914 0.080 0.000 3.369 110 V HA 0.604 4.723 4.120 -0.003 0.000 0.309 110 V C 0.960 177.071 176.094 0.028 0.000 1.069 110 V CA 0.393 62.728 62.300 0.058 0.000 1.042 110 V CB 0.777 32.637 31.823 0.062 0.000 1.192 110 V HN 0.839 nan 8.190 nan 0.000 0.447 111 A N 0.162 122.988 122.820 0.010 0.000 1.897 111 A HA 0.279 4.597 4.320 -0.003 0.000 0.215 111 A C 1.353 178.938 177.584 0.002 0.000 1.181 111 A CA 1.464 53.503 52.037 0.003 0.000 0.620 111 A CB -0.220 18.777 19.000 -0.005 0.000 0.821 111 A HN 0.955 nan 8.150 nan 0.000 0.443 112 R N -2.677 117.820 120.500 -0.006 0.000 2.753 112 R HA 0.581 4.919 4.340 -0.003 0.000 0.272 112 R C -2.283 174.003 176.300 -0.024 0.000 1.034 112 R CA -0.592 55.503 56.100 -0.008 0.000 0.869 112 R CB 0.521 30.814 30.300 -0.010 0.000 1.264 112 R HN 0.249 nan 8.270 nan 0.000 0.481 113 L N 1.805 123.017 121.223 -0.019 0.000 2.350 113 L HA 0.623 4.961 4.340 -0.003 0.000 0.260 113 L C -2.283 174.571 176.870 -0.027 0.000 1.015 113 L CA -2.382 52.438 54.840 -0.033 0.000 0.821 113 L CB 2.428 44.481 42.059 -0.010 0.000 1.370 113 L HN 0.539 nan 8.230 nan 0.000 0.416 114 P HA 0.004 nan 4.420 nan 0.000 0.262 114 P C -0.598 176.699 177.300 -0.005 0.000 1.182 114 P CA 0.199 63.286 63.100 -0.021 0.000 0.761 114 P CB 0.209 31.891 31.700 -0.029 0.000 0.795 115 K N 2.080 122.481 120.400 0.002 0.000 3.209 115 K HA -0.261 4.057 4.320 -0.003 0.000 0.289 115 K C -0.173 176.431 176.600 0.007 0.000 1.191 115 K CA 0.865 57.156 56.287 0.008 0.000 0.851 115 K CB -1.895 30.613 32.500 0.013 0.000 1.242 115 K HN 0.650 nan 8.250 nan 0.000 0.480 116 D N -0.795 119.607 120.400 0.004 0.000 2.837 116 D HA -0.169 4.469 4.640 -0.003 0.000 0.230 116 D C 0.544 176.851 176.300 0.011 0.000 1.152 116 D CA 1.458 55.462 54.000 0.006 0.000 0.736 116 D CB -1.505 39.298 40.800 0.006 0.000 1.084 116 D HN 0.437 nan 8.370 nan 0.000 0.429 117 V N -2.229 117.692 119.914 0.012 0.000 2.924 117 V HA 0.130 4.248 4.120 -0.003 0.000 0.305 117 V C 1.464 177.573 176.094 0.025 0.000 1.073 117 V CA -0.050 62.261 62.300 0.018 0.000 1.098 117 V CB 1.326 33.160 31.823 0.018 0.000 1.000 117 V HN -0.019 nan 8.190 nan 0.000 0.484 118 K N 2.728 123.146 120.400 0.030 0.000 2.361 118 K HA 0.361 4.679 4.320 -0.003 0.000 0.196 118 K C 0.178 176.813 176.600 0.059 0.000 1.039 118 K CA 0.705 57.016 56.287 0.040 0.000 1.001 118 K CB -0.012 32.508 32.500 0.034 0.000 0.795 118 K HN 0.810 nan 8.250 nan 0.000 0.495 119 L N -2.268 118.992 121.223 0.061 0.000 2.506 119 L HA 0.530 4.868 4.340 -0.003 0.000 0.257 119 L C -1.684 175.243 176.870 0.094 0.000 0.964 119 L CA -0.980 53.914 54.840 0.090 0.000 0.836 119 L CB 2.305 44.413 42.059 0.080 0.000 1.384 119 L HN -0.200 nan 8.230 nan 0.000 0.410 120 E N 2.725 123.020 120.200 0.158 0.000 2.234 120 E HA 0.645 4.993 4.350 -0.003 0.000 0.266 120 E C -1.715 175.028 176.600 0.238 0.000 0.877 120 E CA -0.777 55.726 56.400 0.173 0.000 0.758 120 E CB 2.459 32.255 29.700 0.161 0.000 1.170 120 E HN 0.737 nan 8.360 nan 0.000 0.415 121 I N 4.672 125.331 120.570 0.148 0.000 2.410 121 I HA 0.222 4.390 4.170 -0.003 0.000 0.286 121 I C -0.192 175.992 176.117 0.113 0.000 1.009 121 I CA -0.667 60.703 61.300 0.116 0.000 1.111 121 I CB 1.556 39.599 38.000 0.072 0.000 1.262 121 I HN 0.531 nan 8.210 nan 0.000 0.443 122 E N 6.384 126.663 120.200 0.132 0.000 2.222 122 E HA 0.859 5.207 4.350 -0.003 0.000 0.272 122 E C -1.154 175.498 176.600 0.086 0.000 0.982 122 E CA -0.909 55.566 56.400 0.124 0.000 0.842 122 E CB 2.487 32.300 29.700 0.188 0.000 1.144 122 E HN 0.577 nan 8.360 nan 0.000 0.397 123 A N 2.934 125.798 122.820 0.073 0.000 2.498 123 A HA 0.659 4.977 4.320 -0.003 0.000 0.298 123 A C -1.065 176.491 177.584 -0.047 0.000 1.075 123 A CA -0.928 51.130 52.037 0.035 0.000 0.714 123 A CB 1.165 20.197 19.000 0.053 0.000 1.299 123 A HN 0.631 nan 8.150 nan 0.000 0.407 124 I N 1.172 121.668 120.570 -0.124 0.000 2.447 124 I HA 0.598 4.766 4.170 -0.003 0.000 0.287 124 I C 0.242 176.246 176.117 -0.189 0.000 1.023 124 I CA -0.427 60.679 61.300 -0.322 0.000 1.083 124 I CB 1.994 39.717 38.000 -0.460 0.000 1.245 124 I HN 0.757 nan 8.210 nan 0.000 0.434 125 A N 6.089 128.801 122.820 -0.179 0.000 2.355 125 A HA 0.891 5.209 4.320 -0.003 0.000 0.324 125 A C -0.575 176.953 177.584 -0.094 0.000 1.117 125 A CA -0.606 51.378 52.037 -0.088 0.000 0.785 125 A CB 1.728 20.706 19.000 -0.038 0.000 1.254 125 A HN 0.599 nan 8.150 nan 0.000 0.453 126 V N 0.451 120.332 119.914 -0.055 0.000 2.815 126 V HA 0.624 4.743 4.120 -0.003 0.000 0.314 126 V C 0.965 177.049 176.094 -0.016 0.000 1.064 126 V CA -0.660 61.617 62.300 -0.037 0.000 0.952 126 V CB 1.581 33.384 31.823 -0.034 0.000 1.020 126 V HN 1.033 nan 8.190 nan 0.000 0.439 127 R N 1.392 121.888 120.500 -0.006 0.000 2.062 127 R HA 0.205 4.543 4.340 -0.003 0.000 0.226 127 R C 0.800 177.099 176.300 -0.001 0.000 1.125 127 R CA 1.361 57.461 56.100 -0.001 0.000 0.966 127 R CB 0.111 30.415 30.300 0.007 0.000 0.861 127 R HN 0.907 nan 8.270 nan 0.000 0.433 128 S N 0.000 115.699 115.700 -0.001 0.000 2.498 128 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 128 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 128 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 128 S HN 0.000 nan 8.310 nan 0.000 0.517