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 1usq_1_E DATA FIRST_RESID 0 DATA SEQUENCE GSFTPSGTTG TTKLTVTEKC QVRVGDLTVA KTRGQLTDAA PIGPVTVQAL DATA SEQUENCE GCDARQVALK ADTDNFEQGK FFLISDNNRD KLYVNIRPTD NSAWTTDNGV DATA SEQUENCE FYKNDVGSWG GIIGIYVDGQ QTNTPPGNYT LTLTGGYWA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.198 174.900 -1.170 0.000 0.946 0 G CA 0.000 44.621 45.100 -0.799 0.000 0.502 1 S N 1.474 116.202 115.700 -1.619 0.000 2.535 1 S HA 0.713 5.183 4.470 -0.000 0.000 0.272 1 S C -1.256 172.944 174.600 -0.666 0.000 1.149 1 S CA -0.815 56.834 58.200 -0.919 0.000 0.888 1 S CB 1.466 64.414 63.200 -0.420 0.000 1.110 1 S HN 1.509 nan 8.310 nan 0.000 0.463 2 F N 2.970 122.726 119.950 -0.323 0.000 2.456 2 F HA 0.569 5.096 4.527 -0.000 0.000 0.358 2 F C 0.166 175.834 175.800 -0.220 0.000 1.095 2 F CA 0.302 58.240 58.000 -0.102 0.000 1.216 2 F CB 1.132 40.194 39.000 0.104 0.000 1.125 2 F HN 0.647 nan 8.300 nan 0.000 0.549 3 T N 7.992 121.835 114.554 -1.184 0.000 2.788 3 T HA 0.302 4.652 4.350 -0.000 0.000 0.296 3 T C -2.639 171.236 174.700 -1.376 0.000 1.009 3 T CA -1.392 60.044 62.100 -1.106 0.000 0.949 3 T CB 1.159 69.250 68.868 -1.294 0.000 0.946 3 T HN 0.313 nan 8.240 nan 0.000 0.453 4 P HA 0.266 nan 4.420 nan 0.000 0.267 4 P C -0.432 176.707 177.300 -0.268 0.000 1.209 4 P CA -0.046 62.813 63.100 -0.401 0.000 0.763 4 P CB 0.531 32.230 31.700 -0.003 0.000 0.816 5 S N 2.392 118.009 115.700 -0.138 0.000 2.612 5 S HA 0.579 5.049 4.470 -0.000 0.000 0.167 5 S C -0.520 174.133 174.600 0.088 0.000 0.961 5 S CA 0.158 58.355 58.200 -0.006 0.000 1.085 5 S CB -0.744 62.485 63.200 0.048 0.000 1.477 5 S HN 0.748 nan 8.310 nan 0.000 0.413 6 G N 1.610 110.467 108.800 0.095 0.000 2.333 6 G HA2 0.430 4.390 3.960 -0.000 0.000 0.288 6 G HA3 0.430 4.390 3.960 -0.000 0.000 0.288 6 G C -0.515 174.448 174.900 0.106 0.000 1.286 6 G CA 0.167 45.337 45.100 0.117 0.000 0.865 6 G HN 1.057 nan 8.290 nan 0.000 0.506 7 T N -2.386 112.230 114.554 0.103 0.000 2.910 7 T HA 0.755 5.105 4.350 -0.000 0.000 0.279 7 T C -0.106 174.650 174.700 0.092 0.000 0.989 7 T CA -0.180 61.971 62.100 0.085 0.000 0.968 7 T CB 1.803 70.710 68.868 0.065 0.000 1.135 7 T HN 0.708 nan 8.240 nan 0.000 0.562 8 T N 0.660 115.256 114.554 0.071 0.000 2.797 8 T HA 0.659 5.009 4.350 -0.000 0.000 0.279 8 T C 0.215 174.940 174.700 0.042 0.000 0.991 8 T CA -0.663 61.475 62.100 0.063 0.000 0.979 8 T CB 1.149 70.050 68.868 0.056 0.000 0.943 8 T HN 0.985 nan 8.240 nan 0.000 0.444 9 G N 1.590 110.409 108.800 0.033 0.000 2.372 9 G HA2 0.557 4.517 3.960 -0.000 0.000 0.323 9 G HA3 0.557 4.517 3.960 -0.000 0.000 0.323 9 G C -0.602 174.298 174.900 -0.001 0.000 1.152 9 G CA -0.531 44.577 45.100 0.012 0.000 0.906 9 G HN 0.612 nan 8.290 nan 0.000 0.460 10 T N 1.621 116.173 114.554 -0.004 0.000 2.791 10 T HA 0.442 4.792 4.350 -0.000 0.000 0.288 10 T C 0.019 174.710 174.700 -0.016 0.000 0.999 10 T CA -0.244 61.852 62.100 -0.007 0.000 0.952 10 T CB 1.374 70.244 68.868 0.003 0.000 0.938 10 T HN 0.363 nan 8.240 nan 0.000 0.444 11 T N 5.304 119.842 114.554 -0.026 0.000 2.744 11 T HA 0.392 4.742 4.350 -0.000 0.000 0.291 11 T C -0.009 174.687 174.700 -0.007 0.000 0.957 11 T CA -0.587 61.493 62.100 -0.033 0.000 1.002 11 T CB 0.439 69.269 68.868 -0.064 0.000 0.919 11 T HN 0.394 nan 8.240 nan 0.000 0.468 12 K N 2.558 122.958 120.400 -0.001 0.000 2.316 12 K HA 0.742 5.062 4.320 -0.000 0.000 0.251 12 K C -1.369 175.248 176.600 0.029 0.000 0.934 12 K CA -1.036 55.266 56.287 0.024 0.000 0.802 12 K CB 2.355 34.865 32.500 0.018 0.000 1.171 12 K HN 0.282 nan 8.250 nan 0.000 0.426 13 L N 0.691 121.955 121.223 0.069 0.000 2.493 13 L HA 0.381 4.721 4.340 -0.000 0.000 0.265 13 L C -1.371 175.575 176.870 0.126 0.000 0.954 13 L CA 0.043 54.922 54.840 0.065 0.000 0.844 13 L CB 2.507 44.585 42.059 0.033 0.000 1.302 13 L HN 0.553 nan 8.230 nan 0.000 0.405 14 T N 4.262 118.868 114.554 0.087 0.000 2.749 14 T HA 0.585 4.935 4.350 -0.000 0.000 0.287 14 T C -0.465 174.289 174.700 0.090 0.000 0.970 14 T CA -0.277 61.890 62.100 0.111 0.000 0.980 14 T CB 1.161 70.068 68.868 0.064 0.000 0.924 14 T HN 0.381 nan 8.240 nan 0.000 0.456 15 V N 4.705 124.701 119.914 0.137 0.000 2.439 15 V HA 0.664 4.784 4.120 -0.000 0.000 0.282 15 V C 0.769 176.905 176.094 0.069 0.000 1.039 15 V CA -0.556 61.779 62.300 0.059 0.000 0.913 15 V CB 1.461 33.285 31.823 0.002 0.000 0.983 15 V HN 1.100 nan 8.190 nan 0.000 0.460 16 T N 1.399 115.973 114.554 0.033 0.000 2.831 16 T HA 0.610 4.960 4.350 -0.000 0.000 0.287 16 T C -0.436 174.275 174.700 0.019 0.000 1.070 16 T CA -0.886 61.232 62.100 0.030 0.000 1.010 16 T CB 2.194 71.076 68.868 0.022 0.000 1.264 16 T HN 0.466 nan 8.240 nan 0.000 0.532 17 E N 0.435 120.645 120.200 0.017 0.000 2.602 17 E HA 0.292 4.642 4.350 -0.000 0.000 0.255 17 E C 0.968 177.573 176.600 0.008 0.000 1.268 17 E CA -0.869 55.537 56.400 0.011 0.000 1.007 17 E CB 0.624 30.331 29.700 0.011 0.000 1.208 17 E HN 0.570 nan 8.360 nan 0.000 0.584 18 K N 0.595 120.999 120.400 0.005 0.000 2.057 18 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 18 K C 0.817 177.419 176.600 0.004 0.000 1.049 18 K CA 0.507 56.796 56.287 0.004 0.000 0.931 18 K CB -0.501 32.001 32.500 0.003 0.000 0.714 18 K HN 0.503 nan 8.250 nan 0.000 0.440 19 C N 3.416 122.719 119.300 0.005 0.000 2.416 19 C HA 0.301 4.761 4.460 -0.000 0.000 0.355 19 C C -0.002 174.992 174.990 0.006 0.000 1.211 19 C CA -0.574 58.447 59.018 0.005 0.000 1.699 19 C CB -1.322 26.421 27.740 0.005 0.000 2.310 19 C HN 0.391 nan 8.230 nan 0.000 0.539 20 Q N 4.930 124.734 119.800 0.006 0.000 2.322 20 Q HA 0.613 4.953 4.340 -0.000 0.000 0.265 20 Q C -1.558 174.446 176.000 0.007 0.000 0.985 20 Q CA -0.495 55.312 55.803 0.008 0.000 0.849 20 Q CB 1.672 30.414 28.738 0.007 0.000 1.274 20 Q HN 0.681 nan 8.270 nan 0.000 0.449 21 V N 5.392 125.310 119.914 0.008 0.000 2.313 21 V HA 0.410 4.530 4.120 -0.000 0.000 0.278 21 V C -0.309 175.789 176.094 0.007 0.000 1.017 21 V CA -0.650 61.654 62.300 0.006 0.000 0.823 21 V CB 1.120 32.947 31.823 0.005 0.000 1.010 21 V HN 0.752 nan 8.190 nan 0.000 0.443 22 R N 3.499 124.002 120.500 0.006 0.000 2.216 22 R HA 0.569 4.909 4.340 -0.000 0.000 0.332 22 R C -0.892 175.411 176.300 0.004 0.000 1.056 22 R CA -0.341 55.762 56.100 0.005 0.000 0.901 22 R CB 1.398 31.701 30.300 0.004 0.000 1.039 22 R HN 0.505 nan 8.270 nan 0.000 0.456 23 V N 3.157 123.074 119.914 0.004 0.000 2.417 23 V HA 0.605 4.725 4.120 -0.000 0.000 0.291 23 V C 0.863 176.959 176.094 0.002 0.000 1.024 23 V CA -0.118 62.184 62.300 0.003 0.000 0.861 23 V CB 1.177 33.002 31.823 0.003 0.000 0.985 23 V HN 1.086 nan 8.190 nan 0.000 0.436 24 G N 4.763 113.564 108.800 0.002 0.000 2.642 24 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.231 24 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.231 24 G C -0.539 174.362 174.900 0.001 0.000 1.338 24 G CA -0.269 44.831 45.100 0.001 0.000 0.883 24 G HN 0.692 nan 8.290 nan 0.000 0.570 25 D N -0.183 120.218 120.400 0.001 0.000 2.419 25 D HA 0.348 4.988 4.640 -0.000 0.000 0.236 25 D C 1.012 177.312 176.300 0.001 0.000 1.165 25 D CA -0.131 53.870 54.000 0.000 0.000 0.882 25 D CB 0.741 41.541 40.800 -0.000 0.000 1.201 25 D HN 0.707 nan 8.370 nan 0.000 0.443 26 L N 1.826 123.049 121.223 -0.000 0.000 2.540 26 L HA 0.163 4.503 4.340 -0.000 0.000 0.276 26 L C 0.365 177.235 176.870 -0.001 0.000 1.212 26 L CA 0.794 55.634 54.840 -0.000 0.000 0.893 26 L CB -0.008 42.050 42.059 -0.002 0.000 1.138 26 L HN 0.559 nan 8.230 nan 0.000 0.491 27 T N 1.383 115.937 114.554 0.001 0.000 2.838 27 T HA 0.566 4.916 4.350 -0.000 0.000 0.292 27 T C -0.505 174.196 174.700 0.001 0.000 1.113 27 T CA -0.939 61.162 62.100 0.001 0.000 1.008 27 T CB 0.952 69.823 68.868 0.005 0.000 1.259 27 T HN 0.325 nan 8.240 nan 0.000 0.520 28 V N 1.452 121.366 119.914 -0.000 0.000 2.439 28 V HA 0.597 4.717 4.120 -0.000 0.000 0.271 28 V C 0.525 176.623 176.094 0.006 0.000 1.040 28 V CA 0.037 62.336 62.300 -0.003 0.000 1.002 28 V CB -0.282 31.534 31.823 -0.011 0.000 1.000 28 V HN 1.254 nan 8.190 nan 0.000 0.477 29 A N 6.056 128.878 122.820 0.003 0.000 2.486 29 A HA 0.902 5.222 4.320 -0.000 0.000 0.300 29 A C -0.689 176.895 177.584 0.000 0.000 1.048 29 A CA -0.883 51.159 52.037 0.009 0.000 0.696 29 A CB 1.810 20.817 19.000 0.012 0.000 1.278 29 A HN 0.731 nan 8.150 nan 0.000 0.405 30 K N 0.524 120.924 120.400 -0.001 0.000 2.527 30 K HA 0.587 4.907 4.320 -0.000 0.000 0.260 30 K C -0.391 176.204 176.600 -0.008 0.000 0.937 30 K CA -0.608 55.673 56.287 -0.009 0.000 0.826 30 K CB 2.299 34.786 32.500 -0.022 0.000 1.359 30 K HN 0.896 nan 8.250 nan 0.000 0.434 31 T N -1.475 113.074 114.554 -0.007 0.000 2.868 31 T HA 0.121 4.471 4.350 -0.000 0.000 0.292 31 T C 1.166 175.856 174.700 -0.016 0.000 1.028 31 T CA -0.498 61.599 62.100 -0.006 0.000 1.059 31 T CB 0.806 69.672 68.868 -0.003 0.000 0.991 31 T HN 0.756 nan 8.240 nan 0.000 0.531 32 R N 0.935 121.426 120.500 -0.016 0.000 2.189 32 R HA 0.052 4.392 4.340 -0.000 0.000 0.223 32 R C 2.218 178.505 176.300 -0.021 0.000 1.092 32 R CA 1.132 57.215 56.100 -0.028 0.000 0.989 32 R CB -1.022 29.265 30.300 -0.021 0.000 0.876 32 R HN 0.736 nan 8.270 nan 0.000 0.457 33 G N 0.997 109.790 108.800 -0.012 0.000 2.534 33 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 33 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 33 G C 1.183 176.078 174.900 -0.009 0.000 1.128 33 G CA 0.005 45.100 45.100 -0.008 0.000 0.784 33 G HN 0.386 nan 8.290 nan 0.000 0.542 34 Q N -0.584 119.208 119.800 -0.012 0.000 2.360 34 Q HA 0.279 4.618 4.340 -0.000 0.000 0.202 34 Q C 0.788 176.780 176.000 -0.013 0.000 0.915 34 Q CA -0.208 55.589 55.803 -0.010 0.000 0.943 34 Q CB 0.260 28.992 28.738 -0.010 0.000 1.064 34 Q HN 0.380 nan 8.270 nan 0.000 0.511 35 L N 2.590 123.800 121.223 -0.021 0.000 2.672 35 L HA 0.118 4.458 4.340 -0.000 0.000 0.238 35 L C 0.388 177.254 176.870 -0.008 0.000 1.392 35 L CA -0.309 54.516 54.840 -0.025 0.000 1.238 35 L CB -0.866 41.161 42.059 -0.052 0.000 1.548 35 L HN 0.099 nan 8.230 nan 0.000 0.423 36 T N -4.285 110.270 114.554 0.002 0.000 2.918 36 T HA 0.211 4.561 4.350 -0.000 0.000 0.283 36 T C -0.053 174.658 174.700 0.018 0.000 1.001 36 T CA -0.939 61.166 62.100 0.008 0.000 1.041 36 T CB 1.857 70.729 68.868 0.006 0.000 1.028 36 T HN 0.160 nan 8.240 nan 0.000 0.511 37 D N 0.703 121.112 120.400 0.015 0.000 2.533 37 D HA 0.313 4.953 4.640 -0.000 0.000 0.236 37 D C 1.244 177.556 176.300 0.021 0.000 1.137 37 D CA 1.440 55.451 54.000 0.019 0.000 0.867 37 D CB -0.095 40.709 40.800 0.005 0.000 1.170 37 D HN 1.114 nan 8.370 nan 0.000 0.474 38 A N 2.172 125.013 122.820 0.036 0.000 3.396 38 A HA -0.154 4.166 4.320 -0.000 0.000 0.267 38 A C 0.907 178.564 177.584 0.122 0.000 1.139 38 A CA 0.951 53.007 52.037 0.032 0.000 1.115 38 A CB -2.324 16.649 19.000 -0.046 0.000 1.133 38 A HN 1.262 nan 8.150 nan 0.000 0.920 39 A N 0.772 123.655 122.820 0.105 0.000 2.524 39 A HA 0.519 4.839 4.320 -0.000 0.000 0.250 39 A C -1.508 176.162 177.584 0.143 0.000 1.078 39 A CA -0.268 51.829 52.037 0.100 0.000 0.761 39 A CB -0.193 18.833 19.000 0.044 0.000 1.012 39 A HN 0.500 nan 8.150 nan 0.000 0.500 40 P HA 0.184 nan 4.420 nan 0.000 0.276 40 P C 0.298 177.543 177.300 -0.091 0.000 1.243 40 P CA 0.090 63.188 63.100 -0.003 0.000 0.768 40 P CB 0.853 32.569 31.700 0.027 0.000 0.856 41 I N 1.510 121.971 120.570 -0.182 0.000 2.927 41 I HA 0.261 4.431 4.170 -0.000 0.000 0.268 41 I C 1.249 177.280 176.117 -0.144 0.000 1.153 41 I CA 0.900 62.121 61.300 -0.131 0.000 1.459 41 I CB 0.033 37.962 38.000 -0.119 0.000 1.149 41 I HN 0.528 nan 8.210 nan 0.000 0.443 42 G N 0.776 109.445 108.800 -0.220 0.000 2.340 42 G HA2 0.263 4.223 3.960 -0.000 0.000 0.298 42 G HA3 0.263 4.223 3.960 -0.000 0.000 0.298 42 G C -3.190 171.579 174.900 -0.218 0.000 1.498 42 G CA -0.691 44.302 45.100 -0.177 0.000 0.847 42 G HN -0.276 nan 8.290 nan 0.000 0.594 43 P HA 0.596 nan 4.420 nan 0.000 0.284 43 P C -0.717 176.518 177.300 -0.107 0.000 1.258 43 P CA -0.554 62.465 63.100 -0.136 0.000 0.824 43 P CB 2.136 33.783 31.700 -0.088 0.000 1.038 44 V N 1.962 121.817 119.914 -0.097 0.000 2.443 44 V HA 0.266 4.386 4.120 -0.000 0.000 0.293 44 V C 0.709 176.784 176.094 -0.032 0.000 1.021 44 V CA -0.536 61.724 62.300 -0.066 0.000 0.848 44 V CB 1.281 33.055 31.823 -0.083 0.000 0.998 44 V HN 0.716 nan 8.190 nan 0.000 0.424 45 T N 2.432 116.970 114.554 -0.025 0.000 2.913 45 T HA 0.667 5.016 4.350 -0.000 0.000 0.297 45 T C -0.413 174.293 174.700 0.011 0.000 1.029 45 T CA -0.496 61.588 62.100 -0.027 0.000 1.104 45 T CB 1.529 70.376 68.868 -0.036 0.000 0.964 45 T HN 0.357 nan 8.240 nan 0.000 0.532 46 V N 3.436 123.346 119.914 -0.006 0.000 2.623 46 V HA 0.462 4.582 4.120 -0.000 0.000 0.304 46 V C -0.866 175.222 176.094 -0.010 0.000 1.054 46 V CA -0.803 61.547 62.300 0.083 0.000 0.882 46 V CB 1.883 33.903 31.823 0.327 0.000 1.002 46 V HN 0.910 nan 8.190 nan 0.000 0.424 47 Q N 3.218 123.049 119.800 0.052 0.000 2.414 47 Q HA 0.625 4.965 4.340 -0.000 0.000 0.256 47 Q C -0.406 175.646 176.000 0.086 0.000 0.974 47 Q CA -0.188 55.628 55.803 0.021 0.000 0.723 47 Q CB 2.418 31.153 28.738 -0.005 0.000 1.281 47 Q HN 0.903 nan 8.270 nan 0.000 0.470 48 A N 2.963 125.857 122.820 0.123 0.000 2.304 48 A HA 0.833 5.153 4.320 -0.000 0.000 0.301 48 A C -0.662 176.975 177.584 0.089 0.000 1.132 48 A CA -0.250 51.874 52.037 0.145 0.000 0.819 48 A CB 0.611 19.739 19.000 0.214 0.000 1.094 48 A HN 0.568 nan 8.150 nan 0.000 0.492 49 L N 0.467 121.735 121.223 0.075 0.000 2.455 49 L HA 0.650 4.990 4.340 -0.000 0.000 0.264 49 L C 0.883 177.772 176.870 0.031 0.000 0.968 49 L CA 0.619 55.486 54.840 0.045 0.000 0.827 49 L CB 2.121 44.202 42.059 0.036 0.000 1.317 49 L HN 1.381 nan 8.230 nan 0.000 0.407 50 G N 1.083 109.891 108.800 0.013 0.000 2.160 50 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.251 50 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.251 50 G C 0.336 175.212 174.900 -0.040 0.000 1.008 50 G CA 0.294 45.386 45.100 -0.012 0.000 0.724 50 G HN 0.666 nan 8.290 nan 0.000 0.514 51 C N 1.543 120.831 119.300 -0.021 0.000 2.548 51 C HA 0.282 4.742 4.460 -0.000 0.000 0.297 51 C C 2.041 177.008 174.990 -0.037 0.000 1.422 51 C CA -0.255 58.735 59.018 -0.048 0.000 1.785 51 C CB -0.825 26.920 27.740 0.009 0.000 2.593 51 C HN 0.719 nan 8.230 nan 0.000 0.545 52 D N 1.764 122.144 120.400 -0.033 0.000 2.221 52 D HA -0.142 4.498 4.640 -0.000 0.000 0.204 52 D C 1.386 177.662 176.300 -0.040 0.000 0.982 52 D CA 1.570 55.556 54.000 -0.023 0.000 0.857 52 D CB 0.176 40.964 40.800 -0.019 0.000 0.934 52 D HN 0.519 nan 8.370 nan 0.000 0.475 53 A N -0.172 122.606 122.820 -0.069 0.000 2.594 53 A HA 0.285 4.605 4.320 -0.000 0.000 0.287 53 A C 0.414 177.934 177.584 -0.107 0.000 1.227 53 A CA -0.517 51.473 52.037 -0.077 0.000 0.952 53 A CB 0.418 19.371 19.000 -0.078 0.000 1.161 53 A HN -0.072 nan 8.150 nan 0.000 0.524 54 R N -0.219 120.211 120.500 -0.116 0.000 2.808 54 R HA 0.423 4.763 4.340 -0.000 0.000 0.272 54 R C -1.136 175.146 176.300 -0.029 0.000 0.995 54 R CA -0.504 55.521 56.100 -0.127 0.000 0.917 54 R CB 0.983 31.067 30.300 -0.360 0.000 1.217 54 R HN 0.404 nan 8.270 nan 0.000 0.471 55 Q N 1.070 120.900 119.800 0.050 0.000 2.349 55 Q HA 0.279 4.619 4.340 -0.000 0.000 0.254 55 Q C -0.150 175.921 176.000 0.118 0.000 0.980 55 Q CA -0.470 55.360 55.803 0.044 0.000 0.924 55 Q CB 1.669 30.463 28.738 0.094 0.000 1.209 55 Q HN 0.226 nan 8.270 nan 0.000 0.445 56 V N 2.227 122.165 119.914 0.040 0.000 2.788 56 V HA 0.241 4.361 4.120 -0.000 0.000 0.307 56 V C 0.198 176.425 176.094 0.222 0.000 1.069 56 V CA 0.515 62.915 62.300 0.167 0.000 1.173 56 V CB 0.713 32.656 31.823 0.200 0.000 0.925 56 V HN 0.864 nan 8.190 nan 0.000 0.492 57 A N 5.998 129.080 122.820 0.436 0.000 2.572 57 A HA 0.844 5.164 4.320 -0.000 0.000 0.295 57 A C -1.590 176.348 177.584 0.591 0.000 1.072 57 A CA -0.635 51.741 52.037 0.565 0.000 0.691 57 A CB 1.608 21.020 19.000 0.687 0.000 1.291 57 A HN 0.559 nan 8.150 nan 0.000 0.404 58 L N 1.174 122.658 121.223 0.435 0.000 2.385 58 L HA 0.598 4.938 4.340 -0.000 0.000 0.273 58 L C -0.132 176.686 176.870 -0.087 0.000 0.990 58 L CA -0.412 54.556 54.840 0.212 0.000 0.821 58 L CB 1.490 43.649 42.059 0.167 0.000 1.279 58 L HN 0.932 nan 8.230 nan 0.000 0.412 59 K N 1.904 122.070 120.400 -0.390 0.000 2.244 59 K HA 0.761 5.081 4.320 -0.000 0.000 0.260 59 K C -0.441 176.032 176.600 -0.212 0.000 0.951 59 K CA -0.410 55.553 56.287 -0.540 0.000 0.826 59 K CB 2.042 33.824 32.500 -1.196 0.000 1.108 59 K HN 0.767 nan 8.250 nan 0.000 0.433 60 A N 3.606 126.369 122.820 -0.096 0.000 2.340 60 A HA 0.214 4.534 4.320 -0.000 0.000 0.268 60 A C -0.622 177.059 177.584 0.163 0.000 1.100 60 A CA -0.476 51.598 52.037 0.061 0.000 0.803 60 A CB 0.310 19.464 19.000 0.256 0.000 1.043 60 A HN 0.861 nan 8.150 nan 0.000 0.488 61 D N 0.925 121.412 120.400 0.146 0.000 2.419 61 D HA 0.157 4.797 4.640 -0.000 0.000 0.236 61 D C 1.495 177.938 176.300 0.239 0.000 1.165 61 D CA 0.955 55.048 54.000 0.155 0.000 0.882 61 D CB 0.634 41.481 40.800 0.079 0.000 1.201 61 D HN 0.559 nan 8.370 nan 0.000 0.443 62 T N 0.541 115.192 114.554 0.162 0.000 2.721 62 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 62 T C 0.890 175.423 174.700 -0.279 0.000 1.038 62 T CA 1.178 63.222 62.100 -0.093 0.000 1.145 62 T CB -0.096 68.733 68.868 -0.065 0.000 0.858 62 T HN 0.400 nan 8.240 nan 0.000 0.459 63 D N 0.940 121.288 120.400 -0.087 0.000 2.363 63 D HA 0.029 4.669 4.640 -0.000 0.000 0.226 63 D C 1.320 177.609 176.300 -0.020 0.000 1.020 63 D CA 0.350 54.330 54.000 -0.034 0.000 0.892 63 D CB -0.152 40.658 40.800 0.016 0.000 0.900 63 D HN 0.343 nan 8.370 nan 0.000 0.531 64 N N -0.089 118.517 118.700 -0.155 0.000 2.184 64 N HA 0.083 4.823 4.740 -0.000 0.000 0.206 64 N C -0.244 174.748 175.510 -0.863 0.000 1.151 64 N CA -0.075 52.749 53.050 -0.377 0.000 0.878 64 N CB 1.008 39.462 38.487 -0.055 0.000 1.014 64 N HN 0.197 nan 8.380 nan 0.000 0.512 65 F N -0.727 118.733 119.950 -0.816 0.000 2.645 65 F HA 0.706 5.233 4.527 -0.000 0.000 0.310 65 F C -1.124 174.582 175.800 -0.156 0.000 1.102 65 F CA -0.882 56.709 58.000 -0.682 0.000 0.952 65 F CB 1.718 40.431 39.000 -0.478 0.000 1.326 65 F HN -0.298 nan 8.300 nan 0.000 0.456 66 E N 1.716 122.025 120.200 0.183 0.000 2.478 66 E HA 0.145 4.495 4.350 -0.000 0.000 0.293 66 E C -1.634 175.093 176.600 0.211 0.000 1.011 66 E CA -0.682 55.840 56.400 0.203 0.000 0.834 66 E CB 1.486 31.347 29.700 0.269 0.000 1.226 66 E HN 0.874 nan 8.360 nan 0.000 0.419 67 Q N 2.286 122.171 119.800 0.143 0.000 2.459 67 Q HA -0.247 4.093 4.340 -0.000 0.000 0.322 67 Q C 0.262 176.300 176.000 0.062 0.000 1.427 67 Q CA 1.473 57.334 55.803 0.095 0.000 0.861 67 Q CB -1.919 26.872 28.738 0.088 0.000 1.137 67 Q HN 1.204 nan 8.270 nan 0.000 0.394 68 G N 0.579 109.392 108.800 0.022 0.000 2.212 68 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.267 68 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.267 68 G C -0.044 174.788 174.900 -0.113 0.000 1.002 68 G CA 1.128 46.188 45.100 -0.067 0.000 0.729 68 G HN 0.504 nan 8.290 nan 0.000 0.517 69 K N -0.921 119.448 120.400 -0.053 0.000 2.259 69 K HA 0.679 4.999 4.320 -0.000 0.000 0.252 69 K C -0.626 175.950 176.600 -0.040 0.000 0.936 69 K CA -0.788 55.541 56.287 0.071 0.000 0.810 69 K CB 1.346 34.035 32.500 0.315 0.000 1.143 69 K HN 0.059 nan 8.250 nan 0.000 0.427 70 F N 2.496 122.557 119.950 0.184 0.000 2.470 70 F HA 0.568 5.095 4.527 -0.000 0.000 0.329 70 F C -0.235 175.613 175.800 0.080 0.000 1.072 70 F CA -0.679 57.291 58.000 -0.049 0.000 0.989 70 F CB 1.089 40.035 39.000 -0.089 0.000 1.193 70 F HN 0.405 nan 8.300 nan 0.000 0.481 71 F N 0.260 120.343 119.950 0.222 0.000 2.688 71 F HA 0.622 5.149 4.527 -0.000 0.000 0.308 71 F C -1.883 173.933 175.800 0.027 0.000 1.117 71 F CA -1.527 56.481 58.000 0.014 0.000 0.976 71 F CB 0.228 39.032 39.000 -0.327 0.000 1.291 71 F HN 0.115 nan 8.300 nan 0.000 0.439 72 L N 2.793 124.142 121.223 0.210 0.000 2.452 72 L HA 0.505 4.845 4.340 -0.000 0.000 0.267 72 L C -0.302 176.769 176.870 0.335 0.000 1.188 72 L CA -0.015 54.947 54.840 0.204 0.000 0.821 72 L CB 0.785 42.955 42.059 0.184 0.000 1.102 72 L HN 0.692 nan 8.230 nan 0.000 0.470 73 I N 0.264 120.991 120.570 0.263 0.000 2.608 73 I HA 0.418 4.588 4.170 -0.000 0.000 0.295 73 I C 0.006 176.098 176.117 -0.043 0.000 1.049 73 I CA -0.228 61.186 61.300 0.190 0.000 1.063 73 I CB 1.957 40.057 38.000 0.167 0.000 1.248 73 I HN 0.710 nan 8.210 nan 0.000 0.424 74 S N 3.862 119.386 115.700 -0.292 0.000 2.589 74 S HA 0.137 4.607 4.470 -0.000 0.000 0.265 74 S C 0.675 175.096 174.600 -0.299 0.000 1.342 74 S CA -0.251 57.559 58.200 -0.650 0.000 1.005 74 S CB 0.530 63.327 63.200 -0.671 0.000 0.909 74 S HN 0.635 nan 8.310 nan 0.000 0.555 75 D N 1.181 121.416 120.400 -0.275 0.000 2.182 75 D HA -0.156 4.484 4.640 -0.000 0.000 0.201 75 D C 1.711 177.947 176.300 -0.107 0.000 0.986 75 D CA 1.781 55.693 54.000 -0.146 0.000 0.847 75 D CB -0.567 40.161 40.800 -0.120 0.000 0.942 75 D HN 0.906 nan 8.370 nan 0.000 0.467 76 N N -0.412 118.216 118.700 -0.120 0.000 2.398 76 N HA -0.084 4.656 4.740 -0.000 0.000 0.188 76 N C 0.493 175.964 175.510 -0.065 0.000 1.122 76 N CA 0.221 53.224 53.050 -0.079 0.000 0.866 76 N CB 0.013 38.458 38.487 -0.071 0.000 0.970 76 N HN 0.055 nan 8.380 nan 0.000 0.462 77 N N -0.226 118.431 118.700 -0.072 0.000 2.909 77 N HA -0.228 4.512 4.740 -0.000 0.000 0.242 77 N C 0.756 176.241 175.510 -0.041 0.000 0.975 77 N CA 0.406 53.432 53.050 -0.041 0.000 0.921 77 N CB -0.650 37.822 38.487 -0.024 0.000 1.112 77 N HN 0.492 nan 8.380 nan 0.000 0.581 78 R N 0.284 120.748 120.500 -0.059 0.000 2.105 78 R HA 0.104 4.444 4.340 -0.000 0.000 0.214 78 R C -0.473 175.795 176.300 -0.053 0.000 1.091 78 R CA 0.698 56.767 56.100 -0.051 0.000 1.007 78 R CB 0.270 30.543 30.300 -0.045 0.000 0.912 78 R HN 0.184 nan 8.270 nan 0.000 0.450 79 D N 1.198 121.573 120.400 -0.041 0.000 2.168 79 D HA 0.193 4.833 4.640 -0.000 0.000 0.246 79 D C -0.839 175.514 176.300 0.088 0.000 1.050 79 D CA -0.117 53.902 54.000 0.032 0.000 0.857 79 D CB 2.018 42.898 40.800 0.133 0.000 1.169 79 D HN -0.012 nan 8.370 nan 0.000 0.453 80 K N 1.135 121.500 120.400 -0.060 0.000 2.182 80 K HA 0.484 4.804 4.320 -0.000 0.000 0.262 80 K C -0.796 175.675 176.600 -0.214 0.000 0.957 80 K CA -0.958 55.169 56.287 -0.265 0.000 0.842 80 K CB 2.026 33.973 32.500 -0.923 0.000 1.099 80 K HN 0.124 nan 8.250 nan 0.000 0.438 81 L N 3.973 125.112 121.223 -0.140 0.000 2.353 81 L HA 0.335 4.675 4.340 -0.000 0.000 0.270 81 L C -1.502 175.344 176.870 -0.040 0.000 1.003 81 L CA -0.421 54.334 54.840 -0.142 0.000 0.862 81 L CB 0.286 42.205 42.059 -0.234 0.000 1.221 81 L HN 0.464 nan 8.230 nan 0.000 0.430 82 Y N 4.123 124.491 120.300 0.114 0.000 2.511 82 Y HA 0.457 5.007 4.550 -0.000 0.000 0.332 82 Y C 0.710 176.689 175.900 0.131 0.000 1.177 82 Y CA 0.317 58.529 58.100 0.186 0.000 1.422 82 Y CB 0.931 39.467 38.460 0.127 0.000 1.271 82 Y HN 0.509 nan 8.280 nan 0.000 0.550 83 V N 0.219 120.312 119.914 0.299 0.000 3.102 83 V HA 0.614 4.734 4.120 -0.000 0.000 0.312 83 V C -0.952 175.239 176.094 0.162 0.000 1.135 83 V CA -1.210 61.194 62.300 0.173 0.000 1.022 83 V CB 2.351 34.218 31.823 0.072 0.000 1.056 83 V HN 0.677 nan 8.190 nan 0.000 0.436 84 N N 1.334 120.102 118.700 0.113 0.000 2.399 84 N HA 0.661 5.401 4.740 -0.000 0.000 0.295 84 N C -1.157 174.335 175.510 -0.030 0.000 1.048 84 N CA -0.302 52.787 53.050 0.066 0.000 0.886 84 N CB 2.132 40.663 38.487 0.073 0.000 1.185 84 N HN 0.758 nan 8.380 nan 0.000 0.487 85 I N 1.766 122.182 120.570 -0.257 0.000 2.362 85 I HA 0.398 4.568 4.170 -0.000 0.000 0.289 85 I C 0.192 175.981 176.117 -0.547 0.000 0.994 85 I CA -0.515 60.456 61.300 -0.550 0.000 1.158 85 I CB 1.391 38.725 38.000 -1.110 0.000 1.315 85 I HN 0.214 nan 8.210 nan 0.000 0.451 86 R N 8.588 128.933 120.500 -0.258 0.000 2.522 86 R HA 0.463 4.802 4.340 -0.000 0.000 0.283 86 R C -2.919 173.349 176.300 -0.054 0.000 1.074 86 R CA -1.493 54.547 56.100 -0.101 0.000 0.925 86 R CB 2.643 32.950 30.300 0.011 0.000 1.205 86 R HN 0.218 nan 8.270 nan 0.000 0.436 87 P HA 0.019 nan 4.420 nan 0.000 0.271 87 P C 0.506 177.880 177.300 0.123 0.000 1.216 87 P CA -0.039 63.067 63.100 0.009 0.000 0.776 87 P CB 1.352 33.002 31.700 -0.083 0.000 0.881 88 T N -1.436 113.221 114.554 0.172 0.000 2.995 88 T HA -0.085 4.265 4.350 -0.000 0.000 0.269 88 T C 0.689 175.477 174.700 0.148 0.000 1.091 88 T CA 0.617 62.803 62.100 0.144 0.000 1.128 88 T CB -0.661 68.278 68.868 0.118 0.000 0.891 88 T HN 0.492 nan 8.240 nan 0.000 0.492 89 D N 1.199 121.730 120.400 0.219 0.000 2.469 89 D HA 0.132 4.772 4.640 -0.000 0.000 0.278 89 D C 0.491 176.901 176.300 0.183 0.000 1.231 89 D CA -0.929 53.197 54.000 0.211 0.000 1.075 89 D CB 0.044 41.019 40.800 0.292 0.000 1.121 89 D HN -0.062 nan 8.370 nan 0.000 0.571 90 N N -0.963 117.837 118.700 0.166 0.000 2.322 90 N HA 0.047 4.787 4.740 -0.000 0.000 0.216 90 N C -0.265 175.326 175.510 0.134 0.000 1.144 90 N CA -0.061 53.062 53.050 0.123 0.000 0.830 90 N CB -0.056 38.484 38.487 0.088 0.000 1.034 90 N HN 0.467 nan 8.380 nan 0.000 0.484 91 S N -0.147 115.673 115.700 0.200 0.000 2.580 91 S HA 0.556 5.026 4.470 -0.000 0.000 0.274 91 S C 0.288 175.004 174.600 0.193 0.000 1.329 91 S CA -0.866 57.434 58.200 0.166 0.000 1.036 91 S CB 1.945 65.256 63.200 0.184 0.000 0.919 91 S HN 0.193 nan 8.310 nan 0.000 0.515 92 A N 2.546 125.373 122.820 0.012 0.000 2.274 92 A HA 0.652 4.972 4.320 -0.000 0.000 0.309 92 A C -0.917 176.530 177.584 -0.228 0.000 1.226 92 A CA -0.799 51.223 52.037 -0.026 0.000 0.853 92 A CB -0.094 18.851 19.000 -0.093 0.000 1.146 92 A HN 0.816 nan 8.150 nan 0.000 0.518 93 W N 0.093 121.148 121.300 -0.408 0.000 2.992 93 W HA 0.706 5.366 4.660 -0.000 0.000 0.342 93 W C -0.128 175.949 176.519 -0.736 0.000 1.176 93 W CA -0.178 56.735 57.345 -0.720 0.000 1.118 93 W CB 1.832 30.598 29.460 -1.157 0.000 1.457 93 W HN 0.556 nan 8.180 nan 0.000 0.573 94 T N 0.788 114.828 114.554 -0.857 0.000 2.893 94 T HA 0.544 4.894 4.350 -0.000 0.000 0.293 94 T C -0.908 173.338 174.700 -0.756 0.000 1.027 94 T CA -0.618 60.987 62.100 -0.826 0.000 0.988 94 T CB 1.661 69.838 68.868 -1.151 0.000 1.043 94 T HN 0.169 nan 8.240 nan 0.000 0.461 95 T N 2.755 117.150 114.554 -0.264 0.000 2.771 95 T HA 0.526 4.876 4.350 -0.000 0.000 0.281 95 T C -0.922 173.742 174.700 -0.060 0.000 0.982 95 T CA -0.555 61.551 62.100 0.010 0.000 0.978 95 T CB 0.843 69.847 68.868 0.226 0.000 0.930 95 T HN 0.505 nan 8.240 nan 0.000 0.447 96 D N 3.195 123.584 120.400 -0.019 0.000 2.336 96 D HA 0.181 4.821 4.640 -0.000 0.000 0.248 96 D C -0.077 176.234 176.300 0.020 0.000 1.326 96 D CA -0.486 53.529 54.000 0.025 0.000 0.973 96 D CB 0.254 41.090 40.800 0.061 0.000 1.255 96 D HN 0.538 nan 8.370 nan 0.000 0.558 97 N N 3.137 121.818 118.700 -0.031 0.000 2.667 97 N HA -0.216 4.524 4.740 -0.000 0.000 0.263 97 N C 0.925 176.138 175.510 -0.494 0.000 1.038 97 N CA 2.049 55.065 53.050 -0.057 0.000 0.749 97 N CB -0.990 37.561 38.487 0.107 0.000 0.892 97 N HN 0.829 nan 8.380 nan 0.000 0.546 98 G N -1.950 106.304 108.800 -0.910 0.000 2.179 98 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 98 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 98 G C 0.025 174.631 174.900 -0.489 0.000 0.977 98 G CA 0.288 44.400 45.100 -1.646 0.000 0.641 98 G HN 0.846 nan 8.290 nan 0.000 0.533 99 V N 0.623 120.444 119.914 -0.156 0.000 2.459 99 V HA 0.706 4.826 4.120 -0.000 0.000 0.295 99 V C -0.523 175.729 176.094 0.263 0.000 1.029 99 V CA -0.777 61.550 62.300 0.045 0.000 0.874 99 V CB 1.717 33.630 31.823 0.150 0.000 0.985 99 V HN 0.329 nan 8.190 nan 0.000 0.438 100 F N 7.584 127.598 119.950 0.107 0.000 2.366 100 F HA 0.658 5.185 4.527 -0.000 0.000 0.366 100 F C -0.537 175.448 175.800 0.309 0.000 1.096 100 F CA -1.064 56.995 58.000 0.098 0.000 1.060 100 F CB 0.676 39.617 39.000 -0.098 0.000 1.282 100 F HN 0.564 nan 8.300 nan 0.000 0.450 101 Y N 2.772 122.951 120.300 -0.202 0.000 2.524 101 Y HA 0.606 5.156 4.550 -0.000 0.000 0.344 101 Y C -0.744 174.774 175.900 -0.637 0.000 1.012 101 Y CA -1.649 56.311 58.100 -0.233 0.000 1.068 101 Y CB 0.953 39.220 38.460 -0.321 0.000 1.249 101 Y HN 0.433 nan 8.280 nan 0.000 0.468 102 K N 2.170 121.994 120.400 -0.959 0.000 2.298 102 K HA 0.179 4.499 4.320 -0.000 0.000 0.280 102 K C 0.328 176.526 176.600 -0.670 0.000 1.032 102 K CA -0.018 55.335 56.287 -1.556 0.000 0.958 102 K CB 0.453 31.889 32.500 -1.774 0.000 0.978 102 K HN 1.003 nan 8.250 nan 0.000 0.472 103 N N 1.516 119.835 118.700 -0.634 0.000 2.381 103 N HA -0.144 4.596 4.740 -0.000 0.000 0.182 103 N C -0.260 175.130 175.510 -0.199 0.000 1.025 103 N CA 0.595 53.462 53.050 -0.305 0.000 0.888 103 N CB 0.148 38.473 38.487 -0.270 0.000 0.965 103 N HN 0.498 nan 8.380 nan 0.000 0.438 104 D N 0.051 120.288 120.400 -0.271 0.000 2.299 104 D HA 0.209 4.849 4.640 -0.000 0.000 0.243 104 D C -0.295 175.914 176.300 -0.151 0.000 0.982 104 D CA -0.701 53.198 54.000 -0.169 0.000 0.924 104 D CB 1.853 42.561 40.800 -0.154 0.000 1.238 104 D HN -0.152 nan 8.370 nan 0.000 0.484 105 V N -0.638 119.227 119.914 -0.082 0.000 3.264 105 V HA 0.949 5.068 4.120 -0.000 0.000 0.304 105 V C 0.625 176.692 176.094 -0.046 0.000 1.086 105 V CA 0.086 62.351 62.300 -0.058 0.000 1.090 105 V CB 0.548 32.347 31.823 -0.040 0.000 1.112 105 V HN 0.840 nan 8.190 nan 0.000 0.472 106 G N 0.824 109.614 108.800 -0.016 0.000 2.316 106 G HA2 0.180 4.140 3.960 -0.000 0.000 0.468 106 G HA3 0.180 4.140 3.960 -0.000 0.000 0.468 106 G C -0.597 174.353 174.900 0.083 0.000 1.523 106 G CA -0.333 44.785 45.100 0.030 0.000 0.972 106 G HN 1.147 nan 8.290 nan 0.000 0.667 107 S N 0.839 116.596 115.700 0.096 0.000 4.087 107 S HA 0.269 4.739 4.470 -0.000 0.000 0.213 107 S C 0.023 174.742 174.600 0.199 0.000 1.415 107 S CA -0.307 57.967 58.200 0.124 0.000 0.893 107 S CB -0.262 62.980 63.200 0.070 0.000 1.529 107 S HN 0.573 nan 8.310 nan 0.000 0.457 108 W N 2.581 123.912 121.300 0.052 0.000 2.190 108 W HA 0.502 5.162 4.660 -0.000 0.000 0.330 108 W C 0.424 177.012 176.519 0.115 0.000 1.299 108 W CA -0.006 57.392 57.345 0.089 0.000 1.215 108 W CB 0.464 29.998 29.460 0.124 0.000 1.147 108 W HN 0.435 nan 8.180 nan 0.000 0.563 109 G N 2.557 111.055 108.800 -0.503 0.000 2.566 109 G HA2 0.711 4.671 3.960 -0.000 0.000 0.311 109 G HA3 0.711 4.671 3.960 -0.000 0.000 0.311 109 G C -0.885 173.208 174.900 -1.345 0.000 1.322 109 G CA -0.151 44.563 45.100 -0.643 0.000 0.969 109 G HN 1.050 nan 8.290 nan 0.000 0.490 110 G N -0.051 108.003 108.800 -1.243 0.000 2.342 110 G HA2 0.451 4.411 3.960 -0.000 0.000 0.297 110 G HA3 0.451 4.411 3.960 -0.000 0.000 0.297 110 G C -1.831 172.801 174.900 -0.447 0.000 1.313 110 G CA -0.743 43.708 45.100 -1.083 0.000 0.830 110 G HN 0.576 nan 8.290 nan 0.000 0.506 111 I N 1.048 121.551 120.570 -0.113 0.000 2.404 111 I HA 0.443 4.613 4.170 -0.000 0.000 0.293 111 I C -0.370 175.817 176.117 0.117 0.000 0.992 111 I CA -0.958 60.343 61.300 0.003 0.000 1.149 111 I CB 1.483 39.478 38.000 -0.008 0.000 1.315 111 I HN 0.266 nan 8.210 nan 0.000 0.446 112 I N 5.174 125.774 120.570 0.050 0.000 2.328 112 I HA 0.310 4.480 4.170 -0.000 0.000 0.287 112 I C 0.832 176.873 176.117 -0.126 0.000 1.012 112 I CA -0.198 61.074 61.300 -0.046 0.000 1.195 112 I CB 1.218 39.140 38.000 -0.131 0.000 1.350 112 I HN 0.566 nan 8.210 nan 0.000 0.464 113 G N 7.354 116.091 108.800 -0.105 0.000 2.415 113 G HA2 0.509 4.469 3.960 -0.000 0.000 0.269 113 G HA3 0.509 4.469 3.960 -0.000 0.000 0.269 113 G C -0.265 174.342 174.900 -0.487 0.000 1.209 113 G CA -0.365 44.549 45.100 -0.311 0.000 0.835 113 G HN 0.395 nan 8.290 nan 0.000 0.534 114 I N 2.002 122.176 120.570 -0.659 0.000 2.339 114 I HA 0.370 4.539 4.170 -0.000 0.000 0.290 114 I C -0.870 174.871 176.117 -0.627 0.000 0.994 114 I CA -1.124 59.892 61.300 -0.473 0.000 1.191 114 I CB 0.716 38.537 38.000 -0.298 0.000 1.343 114 I HN 0.374 nan 8.210 nan 0.000 0.458 115 Y N 4.109 124.361 120.300 -0.080 0.000 2.536 115 Y HA 0.455 5.005 4.550 -0.000 0.000 0.347 115 Y C 0.280 176.166 175.900 -0.024 0.000 1.000 115 Y CA -1.188 56.884 58.100 -0.048 0.000 1.051 115 Y CB 1.640 40.073 38.460 -0.046 0.000 1.259 115 Y HN 0.159 nan 8.280 nan 0.000 0.468 116 V N 2.094 122.091 119.914 0.139 0.000 2.529 116 V HA -0.042 4.078 4.120 -0.000 0.000 0.292 116 V C -0.179 175.980 176.094 0.107 0.000 1.028 116 V CA 0.248 62.604 62.300 0.093 0.000 1.074 116 V CB 0.431 32.285 31.823 0.052 0.000 0.958 116 V HN 0.688 nan 8.190 nan 0.000 0.481 117 D N 4.500 124.973 120.400 0.121 0.000 2.485 117 D HA 0.526 5.166 4.640 -0.000 0.000 0.221 117 D C 0.296 176.643 176.300 0.079 0.000 1.112 117 D CA 1.032 55.094 54.000 0.104 0.000 0.911 117 D CB 0.312 41.196 40.800 0.140 0.000 1.019 117 D HN 1.000 nan 8.370 nan 0.000 0.516 118 G N 2.632 111.458 108.800 0.043 0.000 2.690 118 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.686 118 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.686 118 G C -0.669 174.248 174.900 0.027 0.000 1.277 118 G CA -1.025 44.088 45.100 0.022 0.000 0.799 118 G HN 0.411 nan 8.290 nan 0.000 0.613 119 Q N 0.309 120.117 119.800 0.013 0.000 2.255 119 Q HA 0.267 4.607 4.340 -0.000 0.000 0.280 119 Q C 0.909 176.919 176.000 0.016 0.000 1.068 119 Q CA 0.804 56.613 55.803 0.010 0.000 0.911 119 Q CB 0.687 29.426 28.738 0.003 0.000 1.157 119 Q HN 0.648 nan 8.270 nan 0.000 0.380 120 Q N 0.711 120.518 119.800 0.011 0.000 2.227 120 Q HA 0.085 4.424 4.340 -0.000 0.000 0.332 120 Q C 0.429 176.420 176.000 -0.015 0.000 0.878 120 Q CA 0.026 55.834 55.803 0.008 0.000 1.120 120 Q CB 0.647 29.396 28.738 0.017 0.000 1.315 120 Q HN 0.716 nan 8.270 nan 0.000 0.414 121 T N -3.032 111.517 114.554 -0.009 0.000 3.215 121 T HA 0.048 4.398 4.350 -0.000 0.000 0.254 121 T C 0.916 175.610 174.700 -0.010 0.000 1.149 121 T CA 0.467 62.559 62.100 -0.013 0.000 1.042 121 T CB -0.010 68.853 68.868 -0.008 0.000 0.966 121 T HN 0.055 nan 8.240 nan 0.000 0.534 122 N N 1.010 119.706 118.700 -0.007 0.000 2.214 122 N HA 0.129 4.869 4.740 -0.000 0.000 0.214 122 N C -0.329 175.181 175.510 -0.000 0.000 1.132 122 N CA 0.010 53.059 53.050 -0.001 0.000 0.856 122 N CB 0.596 39.086 38.487 0.005 0.000 1.020 122 N HN 0.367 nan 8.380 nan 0.000 0.509 123 T N 3.219 117.761 114.554 -0.021 0.000 2.867 123 T HA 0.120 4.470 4.350 -0.000 0.000 0.297 123 T C -2.395 172.314 174.700 0.016 0.000 0.989 123 T CA -0.571 61.509 62.100 -0.033 0.000 1.159 123 T CB 0.856 69.631 68.868 -0.155 0.000 0.928 123 T HN 0.059 nan 8.240 nan 0.000 0.538 124 P HA 0.200 nan 4.420 nan 0.000 0.268 124 P C -2.465 174.938 177.300 0.172 0.000 1.204 124 P CA -1.332 61.833 63.100 0.108 0.000 0.768 124 P CB -0.305 31.463 31.700 0.113 0.000 0.842 125 P HA 0.316 nan 4.420 nan 0.000 0.268 125 P C 0.256 177.652 177.300 0.160 0.000 1.204 125 P CA 0.702 63.880 63.100 0.131 0.000 0.768 125 P CB 0.447 32.188 31.700 0.068 0.000 0.842 126 G N 1.834 110.765 108.800 0.218 0.000 2.320 126 G HA2 0.171 4.131 3.960 -0.000 0.000 0.296 126 G HA3 0.171 4.131 3.960 -0.000 0.000 0.296 126 G C -1.843 173.110 174.900 0.089 0.000 1.306 126 G CA -0.679 44.461 45.100 0.067 0.000 0.836 126 G HN 0.362 nan 8.290 nan 0.000 0.517 127 N N 0.113 118.744 118.700 -0.117 0.000 2.424 127 N HA 0.538 5.278 4.740 -0.000 0.000 0.271 127 N C -1.539 173.838 175.510 -0.222 0.000 0.985 127 N CA -0.052 52.970 53.050 -0.046 0.000 0.921 127 N CB 1.554 40.011 38.487 -0.050 0.000 1.149 127 N HN 0.410 nan 8.380 nan 0.000 0.492 128 Y N 0.172 120.470 120.300 -0.003 0.000 2.393 128 Y HA 0.416 4.966 4.550 -0.000 0.000 0.341 128 Y C 0.423 176.322 175.900 -0.001 0.000 0.988 128 Y CA -0.533 57.568 58.100 0.001 0.000 1.078 128 Y CB 2.103 40.563 38.460 -0.000 0.000 1.203 128 Y HN 0.236 nan 8.280 nan 0.000 0.453 129 T N 4.177 118.802 114.554 0.117 0.000 2.886 129 T HA 0.509 4.859 4.350 -0.000 0.000 0.292 129 T C -1.777 172.961 174.700 0.062 0.000 1.012 129 T CA -0.619 61.520 62.100 0.065 0.000 0.982 129 T CB 1.602 70.485 68.868 0.024 0.000 1.018 129 T HN 0.385 nan 8.240 nan 0.000 0.451 130 L N 2.726 123.967 121.223 0.030 0.000 2.376 130 L HA 0.700 5.040 4.340 -0.000 0.000 0.275 130 L C -0.725 176.138 176.870 -0.013 0.000 0.987 130 L CA 0.021 54.863 54.840 0.003 0.000 0.828 130 L CB 1.744 43.786 42.059 -0.029 0.000 1.249 130 L HN 0.656 nan 8.230 nan 0.000 0.409 131 T N 6.455 121.007 114.554 -0.003 0.000 2.779 131 T HA 0.645 4.995 4.350 -0.000 0.000 0.280 131 T C -0.490 174.205 174.700 -0.007 0.000 0.987 131 T CA -0.242 61.859 62.100 0.001 0.000 0.966 131 T CB 0.867 69.747 68.868 0.021 0.000 0.933 131 T HN 0.452 nan 8.240 nan 0.000 0.442 132 L N 3.002 124.215 121.223 -0.016 0.000 2.356 132 L HA 0.514 4.854 4.340 -0.000 0.000 0.277 132 L C 0.102 176.990 176.870 0.030 0.000 0.996 132 L CA -0.757 54.068 54.840 -0.025 0.000 0.822 132 L CB 2.055 44.075 42.059 -0.066 0.000 1.256 132 L HN 0.565 nan 8.230 nan 0.000 0.413 133 T N 1.467 116.051 114.554 0.051 0.000 2.824 133 T HA 0.474 4.824 4.350 -0.000 0.000 0.280 133 T C 0.374 175.230 174.700 0.259 0.000 0.995 133 T CA -0.497 61.688 62.100 0.141 0.000 1.009 133 T CB 1.710 70.681 68.868 0.171 0.000 0.955 133 T HN 0.688 nan 8.240 nan 0.000 0.452 134 G N 0.766 109.730 108.800 0.272 0.000 2.444 134 G HA2 0.611 4.571 3.960 -0.000 0.000 0.268 134 G HA3 0.611 4.571 3.960 -0.000 0.000 0.268 134 G C 0.145 175.279 174.900 0.390 0.000 1.203 134 G CA -0.024 45.277 45.100 0.335 0.000 0.835 134 G HN 1.008 nan 8.290 nan 0.000 0.543 135 G N -0.191 108.846 108.800 0.395 0.000 2.450 135 G HA2 0.625 4.585 3.960 -0.000 0.000 0.273 135 G HA3 0.625 4.585 3.960 -0.000 0.000 0.273 135 G C -1.573 173.417 174.900 0.150 0.000 1.221 135 G CA -0.163 44.939 45.100 0.003 0.000 0.900 135 G HN 1.386 nan 8.290 nan 0.000 0.483 136 Y N -2.189 118.017 120.300 -0.158 0.000 2.588 136 Y HA 0.789 5.339 4.550 -0.000 0.000 0.343 136 Y C -0.757 175.174 175.900 0.052 0.000 1.065 136 Y CA -2.060 56.057 58.100 0.028 0.000 1.038 136 Y CB 1.566 40.022 38.460 -0.007 0.000 1.297 136 Y HN 0.758 nan 8.280 nan 0.000 0.467 137 W N 2.838 124.200 121.300 0.103 0.000 2.415 137 W HA 0.758 5.418 4.660 -0.000 0.000 0.355 137 W C -0.942 175.568 176.519 -0.015 0.000 1.161 137 W CA -0.132 57.165 57.345 -0.080 0.000 1.315 137 W CB 1.756 30.991 29.460 -0.376 0.000 1.261 137 W HN 1.136 nan 8.180 nan 0.000 0.636 138 A N 0.000 122.392 122.820 -0.713 0.000 2.254 138 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 138 A CA 0.000 51.772 52.037 -0.441 0.000 0.836 138 A CB 0.000 18.933 19.000 -0.111 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486