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_A 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 0.000 174.560 174.900 -0.567 0.000 0.946 0 G CA 0.000 44.714 45.100 -0.644 0.000 0.502 1 S N 0.226 115.329 115.700 -0.995 0.000 2.619 1 S HA 0.751 5.221 4.470 0.000 0.000 0.280 1 S C -1.140 173.205 174.600 -0.426 0.000 1.150 1 S CA -0.772 57.136 58.200 -0.486 0.000 0.978 1 S CB 1.554 64.557 63.200 -0.328 0.000 1.041 1 S HN 0.930 nan 8.310 nan 0.000 0.485 2 F N 3.734 123.568 119.950 -0.193 0.000 2.404 2 F HA 0.602 5.129 4.527 -0.000 0.000 0.345 2 F C -0.001 175.688 175.800 -0.185 0.000 1.110 2 F CA -0.032 57.931 58.000 -0.062 0.000 1.130 2 F CB 1.439 40.509 39.000 0.117 0.000 1.129 2 F HN 0.582 nan 8.300 nan 0.000 0.500 3 T N 7.927 121.793 114.554 -1.146 0.000 2.788 3 T HA 0.311 4.661 4.350 0.000 0.000 0.296 3 T C -2.650 171.213 174.700 -1.396 0.000 1.009 3 T CA -1.398 60.042 62.100 -1.099 0.000 0.949 3 T CB 1.123 69.199 68.868 -1.320 0.000 0.946 3 T HN 0.320 nan 8.240 nan 0.000 0.453 4 P HA 0.268 nan 4.420 nan 0.000 0.267 4 P C -0.482 176.666 177.300 -0.252 0.000 1.209 4 P CA -0.060 62.794 63.100 -0.410 0.000 0.763 4 P CB 0.541 32.246 31.700 0.009 0.000 0.816 5 S N 2.506 118.139 115.700 -0.112 0.000 2.441 5 S HA 0.592 5.062 4.470 0.000 0.000 0.187 5 S C -0.540 174.123 174.600 0.105 0.000 0.917 5 S CA 0.195 58.406 58.200 0.018 0.000 1.078 5 S CB -0.705 62.545 63.200 0.083 0.000 1.379 5 S HN 0.763 nan 8.310 nan 0.000 0.399 6 G N 1.875 110.739 108.800 0.106 0.000 2.343 6 G HA2 0.396 4.356 3.960 0.000 0.000 0.289 6 G HA3 0.396 4.356 3.960 0.000 0.000 0.289 6 G C -0.475 174.492 174.900 0.111 0.000 1.295 6 G CA 0.148 45.321 45.100 0.123 0.000 0.869 6 G HN 1.188 nan 8.290 nan 0.000 0.522 7 T N -2.447 112.171 114.554 0.106 0.000 2.910 7 T HA 0.769 5.119 4.350 0.000 0.000 0.279 7 T C -0.056 174.699 174.700 0.092 0.000 0.989 7 T CA -0.076 62.076 62.100 0.086 0.000 0.968 7 T CB 1.809 70.716 68.868 0.065 0.000 1.135 7 T HN 0.767 nan 8.240 nan 0.000 0.562 8 T N 0.502 115.098 114.554 0.069 0.000 2.797 8 T HA 0.669 5.019 4.350 0.000 0.000 0.279 8 T C 0.134 174.857 174.700 0.039 0.000 0.991 8 T CA -0.667 61.469 62.100 0.060 0.000 0.979 8 T CB 1.195 70.095 68.868 0.054 0.000 0.943 8 T HN 0.992 nan 8.240 nan 0.000 0.444 9 G N 1.498 110.315 108.800 0.028 0.000 2.416 9 G HA2 0.561 4.521 3.960 0.000 0.000 0.324 9 G HA3 0.561 4.521 3.960 0.000 0.000 0.324 9 G C -0.635 174.261 174.900 -0.007 0.000 1.194 9 G CA -0.529 44.575 45.100 0.007 0.000 0.922 9 G HN 0.612 nan 8.290 nan 0.000 0.467 10 T N 1.684 116.233 114.554 -0.009 0.000 2.791 10 T HA 0.456 4.806 4.350 0.000 0.000 0.288 10 T C 0.014 174.701 174.700 -0.021 0.000 0.999 10 T CA -0.229 61.864 62.100 -0.011 0.000 0.952 10 T CB 1.366 70.234 68.868 -0.001 0.000 0.938 10 T HN 0.366 nan 8.240 nan 0.000 0.444 11 T N 5.332 119.868 114.554 -0.030 0.000 2.744 11 T HA 0.390 4.740 4.350 0.000 0.000 0.291 11 T C -0.010 174.684 174.700 -0.011 0.000 0.957 11 T CA -0.639 61.439 62.100 -0.037 0.000 1.002 11 T CB 0.459 69.286 68.868 -0.068 0.000 0.919 11 T HN 0.393 nan 8.240 nan 0.000 0.468 12 K N 2.578 122.975 120.400 -0.005 0.000 2.316 12 K HA 0.746 5.066 4.320 0.000 0.000 0.251 12 K C -1.309 175.307 176.600 0.027 0.000 0.934 12 K CA -1.042 55.257 56.287 0.020 0.000 0.802 12 K CB 2.319 34.827 32.500 0.013 0.000 1.171 12 K HN 0.293 nan 8.250 nan 0.000 0.426 13 L N 0.642 121.905 121.223 0.068 0.000 2.493 13 L HA 0.383 4.723 4.340 0.000 0.000 0.265 13 L C -1.374 175.574 176.870 0.130 0.000 0.954 13 L CA 0.044 54.925 54.840 0.069 0.000 0.844 13 L CB 2.528 44.611 42.059 0.040 0.000 1.302 13 L HN 0.552 nan 8.230 nan 0.000 0.405 14 T N 4.281 118.889 114.554 0.089 0.000 2.749 14 T HA 0.587 4.937 4.350 0.000 0.000 0.287 14 T C -0.447 174.311 174.700 0.098 0.000 0.970 14 T CA -0.273 61.893 62.100 0.111 0.000 0.980 14 T CB 1.159 70.063 68.868 0.060 0.000 0.924 14 T HN 0.385 nan 8.240 nan 0.000 0.456 15 V N 4.583 124.589 119.914 0.154 0.000 2.481 15 V HA 0.703 4.823 4.120 0.000 0.000 0.286 15 V C 0.777 176.917 176.094 0.076 0.000 1.042 15 V CA -0.505 61.842 62.300 0.078 0.000 0.928 15 V CB 1.553 33.398 31.823 0.037 0.000 0.986 15 V HN 1.108 nan 8.190 nan 0.000 0.462 16 T N 1.242 115.818 114.554 0.038 0.000 2.716 16 T HA 0.598 4.948 4.350 0.000 0.000 0.286 16 T C -0.397 174.315 174.700 0.020 0.000 1.052 16 T CA -0.872 61.247 62.100 0.032 0.000 1.024 16 T CB 2.011 70.893 68.868 0.023 0.000 1.349 16 T HN 0.542 nan 8.240 nan 0.000 0.525 17 E N 0.107 120.317 120.200 0.017 0.000 2.561 17 E HA 0.258 4.608 4.350 0.000 0.000 0.254 17 E C 1.067 177.672 176.600 0.007 0.000 1.213 17 E CA -0.900 55.506 56.400 0.011 0.000 0.995 17 E CB 0.860 30.566 29.700 0.011 0.000 1.233 17 E HN 0.702 nan 8.360 nan 0.000 0.556 18 K N 0.441 120.844 120.400 0.005 0.000 2.057 18 K HA -0.109 4.211 4.320 0.000 0.000 0.207 18 K C 0.800 177.402 176.600 0.004 0.000 1.049 18 K CA 0.743 57.033 56.287 0.004 0.000 0.931 18 K CB -0.097 32.405 32.500 0.003 0.000 0.714 18 K HN 0.422 nan 8.250 nan 0.000 0.440 19 C N 2.940 122.243 119.300 0.005 0.000 2.416 19 C HA 0.257 4.717 4.460 0.000 0.000 0.355 19 C C -0.352 174.642 174.990 0.006 0.000 1.211 19 C CA -0.554 58.467 59.018 0.005 0.000 1.699 19 C CB -0.704 27.038 27.740 0.004 0.000 2.310 19 C HN 0.469 nan 8.230 nan 0.000 0.539 20 Q N 4.981 124.784 119.800 0.006 0.000 2.325 20 Q HA 0.601 4.941 4.340 0.000 0.000 0.270 20 Q C -1.609 174.395 176.000 0.006 0.000 1.020 20 Q CA -0.487 55.320 55.803 0.007 0.000 0.785 20 Q CB 1.741 30.483 28.738 0.007 0.000 1.259 20 Q HN 0.680 nan 8.270 nan 0.000 0.452 21 V N 5.282 125.200 119.914 0.006 0.000 2.293 21 V HA 0.415 4.535 4.120 0.000 0.000 0.275 21 V C -0.246 175.851 176.094 0.005 0.000 1.021 21 V CA -0.635 61.667 62.300 0.005 0.000 0.815 21 V CB 0.948 32.774 31.823 0.004 0.000 1.025 21 V HN 0.729 nan 8.190 nan 0.000 0.448 22 R N 3.298 123.801 120.500 0.004 0.000 2.267 22 R HA 0.591 4.931 4.340 0.000 0.000 0.319 22 R C -0.903 175.399 176.300 0.003 0.000 1.067 22 R CA -0.334 55.769 56.100 0.004 0.000 0.936 22 R CB 1.461 31.763 30.300 0.003 0.000 1.006 22 R HN 0.501 nan 8.270 nan 0.000 0.452 23 V N 3.125 123.041 119.914 0.002 0.000 2.448 23 V HA 0.606 4.726 4.120 0.000 0.000 0.295 23 V C 0.772 176.867 176.094 0.001 0.000 1.025 23 V CA -0.157 62.144 62.300 0.001 0.000 0.859 23 V CB 1.198 33.021 31.823 0.001 0.000 0.988 23 V HN 1.094 nan 8.190 nan 0.000 0.431 24 G N 4.843 113.643 108.800 0.000 0.000 2.642 24 G HA2 -0.161 3.799 3.960 0.000 0.000 0.231 24 G HA3 -0.161 3.799 3.960 0.000 0.000 0.231 24 G C -0.566 174.334 174.900 -0.000 0.000 1.338 24 G CA -0.276 44.824 45.100 -0.000 0.000 0.883 24 G HN 0.689 nan 8.290 nan 0.000 0.570 25 D N -0.256 120.144 120.400 -0.001 0.000 2.378 25 D HA 0.368 5.008 4.640 0.000 0.000 0.238 25 D C 1.011 177.311 176.300 -0.001 0.000 1.180 25 D CA -0.180 53.820 54.000 -0.001 0.000 0.895 25 D CB 0.719 41.518 40.800 -0.001 0.000 1.192 25 D HN 0.700 nan 8.370 nan 0.000 0.438 26 L N 1.787 123.009 121.223 -0.002 0.000 2.540 26 L HA 0.167 4.507 4.340 0.000 0.000 0.276 26 L C 0.387 177.256 176.870 -0.002 0.000 1.212 26 L CA 0.818 55.657 54.840 -0.002 0.000 0.893 26 L CB -0.041 42.016 42.059 -0.003 0.000 1.138 26 L HN 0.570 nan 8.230 nan 0.000 0.491 27 T N 1.411 115.964 114.554 -0.001 0.000 2.838 27 T HA 0.575 4.925 4.350 0.000 0.000 0.292 27 T C -0.500 174.199 174.700 -0.001 0.000 1.113 27 T CA -0.945 61.155 62.100 -0.001 0.000 1.008 27 T CB 0.968 69.838 68.868 0.003 0.000 1.259 27 T HN 0.325 nan 8.240 nan 0.000 0.520 28 V N 1.460 121.373 119.914 -0.002 0.000 2.470 28 V HA 0.596 4.716 4.120 0.000 0.000 0.276 28 V C 0.540 176.637 176.094 0.005 0.000 1.040 28 V CA 0.028 62.325 62.300 -0.005 0.000 1.008 28 V CB -0.254 31.561 31.823 -0.013 0.000 0.990 28 V HN 1.256 nan 8.190 nan 0.000 0.477 29 A N 6.054 128.876 122.820 0.003 0.000 2.486 29 A HA 0.891 5.211 4.320 0.000 0.000 0.300 29 A C -0.678 176.907 177.584 0.002 0.000 1.048 29 A CA -0.884 51.158 52.037 0.009 0.000 0.696 29 A CB 1.777 20.784 19.000 0.012 0.000 1.278 29 A HN 0.737 nan 8.150 nan 0.000 0.405 30 K N 0.480 120.881 120.400 0.002 0.000 2.508 30 K HA 0.611 4.931 4.320 0.000 0.000 0.260 30 K C -0.352 176.246 176.600 -0.004 0.000 0.949 30 K CA -0.628 55.655 56.287 -0.006 0.000 0.834 30 K CB 2.280 34.769 32.500 -0.018 0.000 1.365 30 K HN 0.883 nan 8.250 nan 0.000 0.437 31 T N -1.471 113.080 114.554 -0.005 0.000 2.868 31 T HA 0.121 4.471 4.350 0.000 0.000 0.292 31 T C 1.186 175.878 174.700 -0.013 0.000 1.028 31 T CA -0.491 61.607 62.100 -0.003 0.000 1.059 31 T CB 0.803 69.671 68.868 -0.002 0.000 0.991 31 T HN 0.736 nan 8.240 nan 0.000 0.531 32 R N 1.276 121.768 120.500 -0.013 0.000 2.152 32 R HA 0.016 4.356 4.340 0.000 0.000 0.232 32 R C 2.338 178.626 176.300 -0.020 0.000 1.117 32 R CA 1.263 57.348 56.100 -0.025 0.000 0.981 32 R CB -1.209 29.079 30.300 -0.019 0.000 0.870 32 R HN 0.747 nan 8.270 nan 0.000 0.451 33 G N 1.211 110.004 108.800 -0.011 0.000 2.470 33 G HA2 -0.230 3.730 3.960 0.000 0.000 0.220 33 G HA3 -0.230 3.730 3.960 0.000 0.000 0.220 33 G C 1.224 176.119 174.900 -0.008 0.000 1.121 33 G CA 0.130 45.225 45.100 -0.008 0.000 0.766 33 G HN 0.401 nan 8.290 nan 0.000 0.553 34 Q N -0.576 119.217 119.800 -0.011 0.000 2.403 34 Q HA 0.260 4.600 4.340 0.000 0.000 0.203 34 Q C 0.879 176.871 176.000 -0.012 0.000 0.932 34 Q CA -0.158 55.640 55.803 -0.009 0.000 0.945 34 Q CB 0.167 28.899 28.738 -0.009 0.000 1.045 34 Q HN 0.394 nan 8.270 nan 0.000 0.511 35 L N 2.483 123.694 121.223 -0.020 0.000 2.727 35 L HA 0.117 4.457 4.340 0.000 0.000 0.237 35 L C 0.537 177.403 176.870 -0.007 0.000 1.370 35 L CA -0.403 54.423 54.840 -0.024 0.000 1.248 35 L CB -0.935 41.093 42.059 -0.051 0.000 1.556 35 L HN 0.122 nan 8.230 nan 0.000 0.420 36 T N -4.430 110.126 114.554 0.003 0.000 2.816 36 T HA 0.150 4.501 4.350 0.000 0.000 0.282 36 T C 0.079 174.791 174.700 0.019 0.000 0.993 36 T CA -0.897 61.208 62.100 0.009 0.000 0.994 36 T CB 1.560 70.433 68.868 0.008 0.000 1.025 36 T HN 0.099 nan 8.240 nan 0.000 0.529 37 D N 0.364 120.774 120.400 0.017 0.000 2.493 37 D HA 0.340 4.980 4.640 0.000 0.000 0.240 37 D C 1.208 177.524 176.300 0.026 0.000 1.142 37 D CA 1.305 55.317 54.000 0.021 0.000 0.872 37 D CB -0.032 40.773 40.800 0.008 0.000 1.173 37 D HN 1.088 nan 8.370 nan 0.000 0.467 38 A N 2.309 125.154 122.820 0.043 0.000 3.172 38 A HA -0.162 4.158 4.320 0.000 0.000 0.263 38 A C 0.921 178.591 177.584 0.142 0.000 1.215 38 A CA 1.029 53.098 52.037 0.053 0.000 1.065 38 A CB -2.283 16.698 19.000 -0.031 0.000 1.148 38 A HN 1.224 nan 8.150 nan 0.000 0.904 39 A N 0.653 123.538 122.820 0.108 0.000 2.548 39 A HA 0.502 4.822 4.320 0.000 0.000 0.247 39 A C -1.440 176.222 177.584 0.131 0.000 1.067 39 A CA -0.125 51.971 52.037 0.098 0.000 0.757 39 A CB -0.203 18.822 19.000 0.041 0.000 0.996 39 A HN 0.513 nan 8.150 nan 0.000 0.504 40 P HA 0.182 nan 4.420 nan 0.000 0.271 40 P C 0.319 177.549 177.300 -0.118 0.000 1.220 40 P CA 0.079 63.143 63.100 -0.060 0.000 0.768 40 P CB 0.849 32.533 31.700 -0.025 0.000 0.848 41 I N 1.336 121.781 120.570 -0.208 0.000 2.810 41 I HA 0.254 4.424 4.170 0.000 0.000 0.262 41 I C 1.261 177.286 176.117 -0.153 0.000 1.131 41 I CA 0.952 62.166 61.300 -0.144 0.000 1.453 41 I CB 0.005 37.929 38.000 -0.127 0.000 1.161 41 I HN 0.536 nan 8.210 nan 0.000 0.444 42 G N 0.684 109.347 108.800 -0.228 0.000 2.340 42 G HA2 0.254 4.214 3.960 0.000 0.000 0.300 42 G HA3 0.254 4.214 3.960 0.000 0.000 0.300 42 G C -3.171 171.598 174.900 -0.217 0.000 1.488 42 G CA -0.712 44.279 45.100 -0.181 0.000 0.878 42 G HN -0.252 nan 8.290 nan 0.000 0.618 43 P HA 0.640 nan 4.420 nan 0.000 0.282 43 P C -0.806 176.429 177.300 -0.108 0.000 1.259 43 P CA -0.612 62.406 63.100 -0.136 0.000 0.826 43 P CB 2.179 33.826 31.700 -0.087 0.000 1.064 44 V N 1.427 121.283 119.914 -0.096 0.000 2.443 44 V HA 0.284 4.404 4.120 0.000 0.000 0.293 44 V C 0.600 176.675 176.094 -0.032 0.000 1.021 44 V CA -0.517 61.742 62.300 -0.068 0.000 0.848 44 V CB 1.472 33.241 31.823 -0.090 0.000 0.998 44 V HN 0.747 nan 8.190 nan 0.000 0.424 45 T N 2.481 117.021 114.554 -0.023 0.000 2.910 45 T HA 0.708 5.058 4.350 0.000 0.000 0.293 45 T C -0.466 174.243 174.700 0.016 0.000 1.015 45 T CA -0.522 61.565 62.100 -0.022 0.000 1.094 45 T CB 1.564 70.413 68.868 -0.031 0.000 0.968 45 T HN 0.364 nan 8.240 nan 0.000 0.521 46 V N 3.315 123.233 119.914 0.006 0.000 2.623 46 V HA 0.483 4.603 4.120 0.000 0.000 0.304 46 V C -0.899 175.193 176.094 -0.005 0.000 1.054 46 V CA -0.808 61.547 62.300 0.091 0.000 0.882 46 V CB 1.901 33.921 31.823 0.328 0.000 1.002 46 V HN 0.914 nan 8.190 nan 0.000 0.424 47 Q N 3.079 122.909 119.800 0.050 0.000 2.337 47 Q HA 0.652 4.992 4.340 0.000 0.000 0.260 47 Q C -0.524 175.525 176.000 0.082 0.000 0.982 47 Q CA -0.198 55.614 55.803 0.015 0.000 0.734 47 Q CB 2.501 31.234 28.738 -0.008 0.000 1.272 47 Q HN 0.917 nan 8.270 nan 0.000 0.461 48 A N 3.040 125.928 122.820 0.113 0.000 2.303 48 A HA 0.853 5.173 4.320 0.000 0.000 0.317 48 A C -0.767 176.867 177.584 0.083 0.000 1.149 48 A CA -0.330 51.789 52.037 0.136 0.000 0.822 48 A CB 0.668 19.792 19.000 0.207 0.000 1.131 48 A HN 0.556 nan 8.150 nan 0.000 0.493 49 L N 0.689 121.954 121.223 0.070 0.000 2.431 49 L HA 0.663 5.003 4.340 0.000 0.000 0.266 49 L C 0.897 177.784 176.870 0.028 0.000 0.978 49 L CA 0.625 55.489 54.840 0.041 0.000 0.822 49 L CB 2.085 44.164 42.059 0.033 0.000 1.310 49 L HN 1.372 nan 8.230 nan 0.000 0.409 50 G N 1.235 110.041 108.800 0.011 0.000 2.160 50 G HA2 -0.249 3.711 3.960 0.000 0.000 0.251 50 G HA3 -0.249 3.711 3.960 0.000 0.000 0.251 50 G C 0.315 175.191 174.900 -0.040 0.000 1.008 50 G CA 0.267 45.359 45.100 -0.013 0.000 0.724 50 G HN 0.674 nan 8.290 nan 0.000 0.514 51 C N 1.431 120.719 119.300 -0.021 0.000 2.548 51 C HA 0.280 4.740 4.460 0.000 0.000 0.297 51 C C 2.034 177.003 174.990 -0.035 0.000 1.422 51 C CA -0.267 58.723 59.018 -0.048 0.000 1.785 51 C CB -0.768 26.976 27.740 0.007 0.000 2.593 51 C HN 0.722 nan 8.230 nan 0.000 0.545 52 D N 1.822 122.203 120.400 -0.031 0.000 2.221 52 D HA -0.146 4.494 4.640 0.000 0.000 0.204 52 D C 1.375 177.652 176.300 -0.038 0.000 0.982 52 D CA 1.594 55.581 54.000 -0.022 0.000 0.857 52 D CB 0.162 40.951 40.800 -0.018 0.000 0.934 52 D HN 0.517 nan 8.370 nan 0.000 0.475 53 A N -0.042 122.738 122.820 -0.067 0.000 2.594 53 A HA 0.279 4.599 4.320 0.000 0.000 0.287 53 A C 0.381 177.903 177.584 -0.102 0.000 1.227 53 A CA -0.568 51.425 52.037 -0.074 0.000 0.952 53 A CB 0.379 19.335 19.000 -0.074 0.000 1.161 53 A HN -0.039 nan 8.150 nan 0.000 0.524 54 R N -0.246 120.188 120.500 -0.110 0.000 2.808 54 R HA 0.414 4.754 4.340 0.000 0.000 0.272 54 R C -1.149 175.137 176.300 -0.023 0.000 0.995 54 R CA -0.565 55.465 56.100 -0.117 0.000 0.917 54 R CB 0.972 31.069 30.300 -0.338 0.000 1.217 54 R HN 0.375 nan 8.270 nan 0.000 0.471 55 Q N 1.120 120.952 119.800 0.053 0.000 2.349 55 Q HA 0.256 4.596 4.340 0.000 0.000 0.254 55 Q C -0.104 175.974 176.000 0.130 0.000 0.980 55 Q CA -0.431 55.405 55.803 0.055 0.000 0.924 55 Q CB 1.588 30.388 28.738 0.104 0.000 1.209 55 Q HN 0.229 nan 8.270 nan 0.000 0.445 56 V N 2.208 122.155 119.914 0.055 0.000 2.788 56 V HA 0.271 4.391 4.120 0.000 0.000 0.307 56 V C 0.219 176.449 176.094 0.228 0.000 1.069 56 V CA 0.508 62.914 62.300 0.177 0.000 1.173 56 V CB 0.777 32.723 31.823 0.206 0.000 0.925 56 V HN 0.876 nan 8.190 nan 0.000 0.492 57 A N 5.748 128.832 122.820 0.441 0.000 2.606 57 A HA 0.840 5.160 4.320 0.000 0.000 0.293 57 A C -1.681 176.242 177.584 0.565 0.000 1.082 57 A CA -0.623 51.747 52.037 0.556 0.000 0.685 57 A CB 1.619 21.014 19.000 0.658 0.000 1.284 57 A HN 0.549 nan 8.150 nan 0.000 0.408 58 L N 1.137 122.602 121.223 0.403 0.000 2.381 58 L HA 0.584 4.924 4.340 0.000 0.000 0.274 58 L C -0.159 176.642 176.870 -0.115 0.000 0.988 58 L CA -0.386 54.561 54.840 0.178 0.000 0.824 58 L CB 1.474 43.612 42.059 0.132 0.000 1.263 58 L HN 0.936 nan 8.230 nan 0.000 0.410 59 K N 2.004 122.160 120.400 -0.406 0.000 2.206 59 K HA 0.755 5.075 4.320 0.000 0.000 0.264 59 K C -0.380 176.092 176.600 -0.213 0.000 0.967 59 K CA -0.398 55.565 56.287 -0.542 0.000 0.844 59 K CB 1.943 33.754 32.500 -1.149 0.000 1.099 59 K HN 0.762 nan 8.250 nan 0.000 0.441 60 A N 3.737 126.496 122.820 -0.102 0.000 2.340 60 A HA 0.209 4.529 4.320 0.000 0.000 0.268 60 A C -0.604 177.088 177.584 0.181 0.000 1.100 60 A CA -0.503 51.566 52.037 0.054 0.000 0.803 60 A CB 0.283 19.419 19.000 0.227 0.000 1.043 60 A HN 0.861 nan 8.150 nan 0.000 0.488 61 D N 1.082 121.571 120.400 0.148 0.000 2.443 61 D HA 0.112 4.752 4.640 0.000 0.000 0.234 61 D C 1.512 177.948 176.300 0.227 0.000 1.172 61 D CA 0.919 55.011 54.000 0.154 0.000 0.878 61 D CB 0.577 41.424 40.800 0.078 0.000 1.204 61 D HN 0.564 nan 8.370 nan 0.000 0.453 62 T N 0.566 115.202 114.554 0.137 0.000 2.699 62 T HA -0.186 4.164 4.350 0.000 0.000 0.268 62 T C 0.924 175.449 174.700 -0.291 0.000 1.036 62 T CA 1.178 63.198 62.100 -0.133 0.000 1.147 62 T CB -0.115 68.702 68.868 -0.085 0.000 0.862 62 T HN 0.387 nan 8.240 nan 0.000 0.446 63 D N 1.040 121.386 120.400 -0.090 0.000 2.378 63 D HA 0.009 4.649 4.640 0.000 0.000 0.227 63 D C 1.331 177.629 176.300 -0.004 0.000 1.012 63 D CA 0.423 54.406 54.000 -0.028 0.000 0.905 63 D CB -0.187 40.626 40.800 0.021 0.000 0.895 63 D HN 0.348 nan 8.370 nan 0.000 0.532 64 N N -0.129 118.486 118.700 -0.143 0.000 2.187 64 N HA 0.085 4.825 4.740 0.000 0.000 0.212 64 N C -0.270 174.751 175.510 -0.816 0.000 1.152 64 N CA -0.084 52.746 53.050 -0.367 0.000 0.872 64 N CB 0.945 39.393 38.487 -0.065 0.000 1.025 64 N HN 0.195 nan 8.380 nan 0.000 0.514 65 F N -0.709 118.806 119.950 -0.724 0.000 2.631 65 F HA 0.693 5.220 4.527 0.000 0.000 0.308 65 F C -1.120 174.614 175.800 -0.110 0.000 1.097 65 F CA -0.911 56.733 58.000 -0.594 0.000 0.952 65 F CB 1.711 40.472 39.000 -0.398 0.000 1.307 65 F HN -0.293 nan 8.300 nan 0.000 0.450 66 E N 2.010 122.337 120.200 0.212 0.000 2.537 66 E HA 0.153 4.503 4.350 0.000 0.000 0.301 66 E C -1.414 175.317 176.600 0.219 0.000 0.990 66 E CA -0.535 55.994 56.400 0.215 0.000 0.828 66 E CB 1.458 31.332 29.700 0.291 0.000 1.243 66 E HN 0.890 nan 8.360 nan 0.000 0.414 67 Q N 2.492 122.381 119.800 0.148 0.000 2.478 67 Q HA -0.253 4.087 4.340 0.000 0.000 0.286 67 Q C 0.302 176.334 176.000 0.053 0.000 1.299 67 Q CA 1.611 57.470 55.803 0.094 0.000 0.826 67 Q CB -1.883 26.908 28.738 0.088 0.000 1.199 67 Q HN 1.251 nan 8.270 nan 0.000 0.451 68 G N -0.112 108.696 108.800 0.015 0.000 2.175 68 G HA2 -0.336 3.624 3.960 0.000 0.000 0.265 68 G HA3 -0.336 3.624 3.960 0.000 0.000 0.265 68 G C -0.050 174.758 174.900 -0.153 0.000 0.979 68 G CA 0.913 45.962 45.100 -0.085 0.000 0.663 68 G HN 0.459 nan 8.290 nan 0.000 0.533 69 K N -0.571 119.789 120.400 -0.067 0.000 2.207 69 K HA 0.676 4.996 4.320 0.000 0.000 0.255 69 K C -0.525 176.042 176.600 -0.054 0.000 0.941 69 K CA -0.768 55.539 56.287 0.034 0.000 0.825 69 K CB 1.268 33.928 32.500 0.266 0.000 1.119 69 K HN 0.071 nan 8.250 nan 0.000 0.430 70 F N 2.476 122.518 119.950 0.153 0.000 2.432 70 F HA 0.553 5.079 4.527 -0.000 0.000 0.329 70 F C -0.090 175.740 175.800 0.049 0.000 1.076 70 F CA -0.625 57.335 58.000 -0.067 0.000 1.018 70 F CB 0.950 39.893 39.000 -0.095 0.000 1.201 70 F HN 0.408 nan 8.300 nan 0.000 0.489 71 F N -0.031 120.067 119.950 0.248 0.000 2.688 71 F HA 0.608 5.135 4.527 0.000 0.000 0.308 71 F C -1.874 173.950 175.800 0.039 0.000 1.117 71 F CA -1.545 56.479 58.000 0.040 0.000 0.976 71 F CB 0.242 39.082 39.000 -0.267 0.000 1.291 71 F HN 0.106 nan 8.300 nan 0.000 0.439 72 L N 2.765 124.118 121.223 0.216 0.000 2.452 72 L HA 0.505 4.845 4.340 0.000 0.000 0.267 72 L C -0.332 176.744 176.870 0.343 0.000 1.188 72 L CA -0.015 54.951 54.840 0.209 0.000 0.821 72 L CB 0.861 43.030 42.059 0.182 0.000 1.102 72 L HN 0.686 nan 8.230 nan 0.000 0.470 73 I N 0.755 121.489 120.570 0.272 0.000 2.545 73 I HA 0.410 4.580 4.170 0.000 0.000 0.292 73 I C 0.061 176.167 176.117 -0.018 0.000 1.040 73 I CA -0.177 61.245 61.300 0.203 0.000 1.068 73 I CB 1.907 40.016 38.000 0.181 0.000 1.251 73 I HN 0.717 nan 8.210 nan 0.000 0.424 74 S N 3.910 119.460 115.700 -0.250 0.000 2.580 74 S HA 0.108 4.578 4.470 0.000 0.000 0.266 74 S C 0.710 175.142 174.600 -0.280 0.000 1.354 74 S CA -0.236 57.602 58.200 -0.604 0.000 1.008 74 S CB 0.530 63.358 63.200 -0.620 0.000 0.898 74 S HN 0.646 nan 8.310 nan 0.000 0.555 75 D N 1.350 121.590 120.400 -0.267 0.000 2.149 75 D HA -0.172 4.468 4.640 0.000 0.000 0.198 75 D C 1.732 177.969 176.300 -0.104 0.000 0.990 75 D CA 1.917 55.831 54.000 -0.144 0.000 0.839 75 D CB -0.602 40.123 40.800 -0.123 0.000 0.948 75 D HN 0.919 nan 8.370 nan 0.000 0.460 76 N N -0.419 118.213 118.700 -0.115 0.000 2.461 76 N HA -0.088 4.652 4.740 0.000 0.000 0.188 76 N C 0.508 175.981 175.510 -0.061 0.000 1.134 76 N CA 0.260 53.264 53.050 -0.075 0.000 0.878 76 N CB 0.010 38.456 38.487 -0.068 0.000 0.972 76 N HN 0.070 nan 8.380 nan 0.000 0.456 77 N N -0.192 118.468 118.700 -0.067 0.000 2.909 77 N HA -0.239 4.501 4.740 0.000 0.000 0.242 77 N C 0.806 176.294 175.510 -0.037 0.000 0.975 77 N CA 0.497 53.526 53.050 -0.036 0.000 0.921 77 N CB -0.696 37.779 38.487 -0.021 0.000 1.112 77 N HN 0.519 nan 8.380 nan 0.000 0.581 78 R N 0.425 120.892 120.500 -0.055 0.000 2.105 78 R HA 0.086 4.426 4.340 0.000 0.000 0.214 78 R C -0.491 175.777 176.300 -0.053 0.000 1.091 78 R CA 0.732 56.802 56.100 -0.050 0.000 1.007 78 R CB 0.245 30.519 30.300 -0.043 0.000 0.912 78 R HN 0.166 nan 8.270 nan 0.000 0.450 79 D N 1.475 121.853 120.400 -0.036 0.000 2.193 79 D HA 0.177 4.817 4.640 0.000 0.000 0.244 79 D C -0.797 175.554 176.300 0.085 0.000 1.064 79 D CA -0.068 53.953 54.000 0.034 0.000 0.845 79 D CB 1.960 42.843 40.800 0.138 0.000 1.148 79 D HN 0.042 nan 8.370 nan 0.000 0.464 80 K N 1.070 121.413 120.400 -0.094 0.000 2.123 80 K HA 0.525 4.845 4.320 0.000 0.000 0.259 80 K C -0.701 175.746 176.600 -0.256 0.000 0.960 80 K CA -0.968 55.141 56.287 -0.297 0.000 0.872 80 K CB 1.899 33.809 32.500 -0.983 0.000 1.079 80 K HN 0.135 nan 8.250 nan 0.000 0.440 81 L N 3.430 124.536 121.223 -0.195 0.000 2.388 81 L HA 0.317 4.657 4.340 0.000 0.000 0.267 81 L C -1.551 175.281 176.870 -0.063 0.000 0.995 81 L CA -0.391 54.337 54.840 -0.185 0.000 0.864 81 L CB 0.375 42.269 42.059 -0.274 0.000 1.216 81 L HN 0.471 nan 8.230 nan 0.000 0.430 82 Y N 4.138 124.506 120.300 0.113 0.000 2.526 82 Y HA 0.424 4.974 4.550 0.000 0.000 0.330 82 Y C 0.753 176.730 175.900 0.128 0.000 1.156 82 Y CA 0.338 58.547 58.100 0.182 0.000 1.419 82 Y CB 0.742 39.279 38.460 0.128 0.000 1.250 82 Y HN 0.497 nan 8.280 nan 0.000 0.540 83 V N 0.452 120.544 119.914 0.298 0.000 3.102 83 V HA 0.613 4.733 4.120 0.000 0.000 0.312 83 V C -0.853 175.344 176.094 0.172 0.000 1.135 83 V CA -1.224 61.180 62.300 0.174 0.000 1.022 83 V CB 2.328 34.194 31.823 0.072 0.000 1.056 83 V HN 0.667 nan 8.190 nan 0.000 0.436 84 N N 1.239 120.012 118.700 0.121 0.000 2.405 84 N HA 0.682 5.422 4.740 0.000 0.000 0.299 84 N C -1.197 174.303 175.510 -0.016 0.000 1.075 84 N CA -0.312 52.785 53.050 0.079 0.000 0.884 84 N CB 2.183 40.718 38.487 0.080 0.000 1.194 84 N HN 0.756 nan 8.380 nan 0.000 0.491 85 I N 1.550 121.981 120.570 -0.232 0.000 2.389 85 I HA 0.411 4.581 4.170 0.000 0.000 0.288 85 I C 0.085 175.882 176.117 -0.533 0.000 0.999 85 I CA -0.546 60.435 61.300 -0.532 0.000 1.129 85 I CB 1.604 38.939 38.000 -1.109 0.000 1.288 85 I HN 0.226 nan 8.210 nan 0.000 0.444 86 R N 8.524 128.868 120.500 -0.261 0.000 2.515 86 R HA 0.451 4.791 4.340 0.000 0.000 0.278 86 R C -2.943 173.321 176.300 -0.060 0.000 1.107 86 R CA -1.452 54.587 56.100 -0.100 0.000 0.945 86 R CB 2.590 32.889 30.300 -0.002 0.000 1.219 86 R HN 0.217 nan 8.270 nan 0.000 0.434 87 P HA 0.013 nan 4.420 nan 0.000 0.271 87 P C 0.508 177.882 177.300 0.123 0.000 1.216 87 P CA -0.008 63.096 63.100 0.006 0.000 0.776 87 P CB 1.337 32.992 31.700 -0.075 0.000 0.881 88 T N -1.477 113.182 114.554 0.175 0.000 3.035 88 T HA -0.082 4.268 4.350 0.000 0.000 0.268 88 T C 0.675 175.465 174.700 0.150 0.000 1.109 88 T CA 0.557 62.744 62.100 0.146 0.000 1.119 88 T CB -0.655 68.285 68.868 0.121 0.000 0.900 88 T HN 0.493 nan 8.240 nan 0.000 0.503 89 D N 1.169 121.704 120.400 0.224 0.000 2.478 89 D HA 0.142 4.782 4.640 0.000 0.000 0.274 89 D C 0.490 176.901 176.300 0.184 0.000 1.234 89 D CA -0.971 53.160 54.000 0.218 0.000 1.069 89 D CB 0.095 41.078 40.800 0.306 0.000 1.113 89 D HN -0.082 nan 8.370 nan 0.000 0.571 90 N N -0.964 117.835 118.700 0.164 0.000 2.313 90 N HA 0.045 4.785 4.740 0.000 0.000 0.207 90 N C -0.265 175.321 175.510 0.126 0.000 1.141 90 N CA -0.060 53.061 53.050 0.120 0.000 0.830 90 N CB -0.094 38.444 38.487 0.085 0.000 1.008 90 N HN 0.465 nan 8.380 nan 0.000 0.481 91 S N -0.156 115.657 115.700 0.188 0.000 2.585 91 S HA 0.554 5.024 4.470 0.000 0.000 0.273 91 S C 0.315 175.009 174.600 0.156 0.000 1.339 91 S CA -0.897 57.385 58.200 0.136 0.000 1.028 91 S CB 1.919 65.188 63.200 0.115 0.000 0.906 91 S HN 0.200 nan 8.310 nan 0.000 0.528 92 A N 2.269 125.081 122.820 -0.013 0.000 2.290 92 A HA 0.653 4.973 4.320 0.000 0.000 0.310 92 A C -0.915 176.526 177.584 -0.237 0.000 1.202 92 A CA -0.797 51.214 52.037 -0.044 0.000 0.837 92 A CB -0.065 18.875 19.000 -0.100 0.000 1.139 92 A HN 0.817 nan 8.150 nan 0.000 0.509 93 W N 0.037 121.074 121.300 -0.438 0.000 2.992 93 W HA 0.700 5.361 4.660 0.001 0.000 0.342 93 W C -0.140 175.906 176.519 -0.789 0.000 1.176 93 W CA -0.139 56.754 57.345 -0.753 0.000 1.118 93 W CB 1.903 30.656 29.460 -1.179 0.000 1.457 93 W HN 0.570 nan 8.180 nan 0.000 0.573 94 T N 0.750 114.756 114.554 -0.913 0.000 2.909 94 T HA 0.528 4.878 4.350 0.000 0.000 0.299 94 T C -0.895 173.292 174.700 -0.854 0.000 1.073 94 T CA -0.624 60.944 62.100 -0.888 0.000 0.999 94 T CB 1.694 69.846 68.868 -1.194 0.000 1.098 94 T HN 0.159 nan 8.240 nan 0.000 0.477 95 T N 2.754 117.104 114.554 -0.339 0.000 2.795 95 T HA 0.516 4.866 4.350 0.000 0.000 0.282 95 T C -0.907 173.741 174.700 -0.087 0.000 0.980 95 T CA -0.505 61.564 62.100 -0.051 0.000 1.012 95 T CB 0.769 69.729 68.868 0.154 0.000 0.936 95 T HN 0.511 nan 8.240 nan 0.000 0.457 96 D N 3.207 123.599 120.400 -0.014 0.000 2.336 96 D HA 0.168 4.808 4.640 0.000 0.000 0.248 96 D C -0.144 176.180 176.300 0.040 0.000 1.326 96 D CA -0.486 53.557 54.000 0.072 0.000 0.973 96 D CB 0.261 41.206 40.800 0.242 0.000 1.255 96 D HN 0.554 nan 8.370 nan 0.000 0.558 97 N N 3.067 121.745 118.700 -0.037 0.000 2.667 97 N HA -0.222 4.518 4.740 0.000 0.000 0.263 97 N C 0.955 176.152 175.510 -0.523 0.000 1.038 97 N CA 2.036 55.035 53.050 -0.085 0.000 0.749 97 N CB -0.940 37.600 38.487 0.088 0.000 0.892 97 N HN 0.825 nan 8.380 nan 0.000 0.546 98 G N -1.769 106.458 108.800 -0.956 0.000 2.199 98 G HA2 -0.263 3.697 3.960 0.000 0.000 0.254 98 G HA3 -0.263 3.697 3.960 0.000 0.000 0.254 98 G C 0.052 174.679 174.900 -0.455 0.000 0.982 98 G CA 0.291 44.407 45.100 -1.640 0.000 0.632 98 G HN 0.843 nan 8.290 nan 0.000 0.529 99 V N 0.666 120.478 119.914 -0.171 0.000 2.435 99 V HA 0.694 4.814 4.120 0.000 0.000 0.290 99 V C -0.449 175.784 176.094 0.231 0.000 1.030 99 V CA -0.718 61.596 62.300 0.024 0.000 0.881 99 V CB 1.679 33.566 31.823 0.107 0.000 0.983 99 V HN 0.335 nan 8.190 nan 0.000 0.445 100 F N 7.570 127.559 119.950 0.065 0.000 2.366 100 F HA 0.643 5.170 4.527 0.001 0.000 0.366 100 F C -0.449 175.502 175.800 0.251 0.000 1.096 100 F CA -0.963 57.073 58.000 0.059 0.000 1.060 100 F CB 0.597 39.535 39.000 -0.103 0.000 1.282 100 F HN 0.573 nan 8.300 nan 0.000 0.450 101 Y N 2.754 122.937 120.300 -0.196 0.000 2.487 101 Y HA 0.600 5.149 4.550 -0.001 0.000 0.337 101 Y C -0.654 174.856 175.900 -0.651 0.000 1.076 101 Y CA -1.668 56.279 58.100 -0.254 0.000 1.115 101 Y CB 0.842 39.063 38.460 -0.399 0.000 1.235 101 Y HN 0.423 nan 8.280 nan 0.000 0.468 102 K N 1.892 121.711 120.400 -0.969 0.000 2.270 102 K HA 0.189 4.509 4.320 0.000 0.000 0.276 102 K C 0.280 176.496 176.600 -0.640 0.000 1.023 102 K CA -0.068 55.287 56.287 -1.552 0.000 0.955 102 K CB 0.506 31.978 32.500 -1.714 0.000 0.975 102 K HN 1.007 nan 8.250 nan 0.000 0.471 103 N N 1.610 119.950 118.700 -0.601 0.000 2.244 103 N HA -0.097 4.643 4.740 0.000 0.000 0.183 103 N C -0.490 174.918 175.510 -0.169 0.000 1.016 103 N CA 0.685 53.573 53.050 -0.270 0.000 0.866 103 N CB 0.236 38.576 38.487 -0.246 0.000 0.980 103 N HN 0.527 nan 8.380 nan 0.000 0.430 104 D N 0.715 120.972 120.400 -0.238 0.000 2.228 104 D HA 0.174 4.814 4.640 0.000 0.000 0.247 104 D C 0.200 176.419 176.300 -0.134 0.000 0.995 104 D CA -0.456 53.457 54.000 -0.144 0.000 0.903 104 D CB 2.473 43.197 40.800 -0.125 0.000 1.205 104 D HN -0.159 nan 8.370 nan 0.000 0.459 105 V N -1.555 118.318 119.914 -0.069 0.000 3.185 105 V HA 0.808 4.928 4.120 0.000 0.000 0.305 105 V C 0.532 176.606 176.094 -0.033 0.000 1.090 105 V CA -0.091 62.181 62.300 -0.048 0.000 1.107 105 V CB 0.667 32.469 31.823 -0.034 0.000 1.061 105 V HN 0.858 nan 8.190 nan 0.000 0.480 106 G N 1.234 110.030 108.800 -0.007 0.000 2.316 106 G HA2 0.186 4.146 3.960 0.000 0.000 0.468 106 G HA3 0.186 4.146 3.960 0.000 0.000 0.468 106 G C -0.592 174.359 174.900 0.085 0.000 1.523 106 G CA -0.328 44.793 45.100 0.036 0.000 0.972 106 G HN 1.180 nan 8.290 nan 0.000 0.667 107 S N 0.856 116.612 115.700 0.093 0.000 4.087 107 S HA 0.259 4.729 4.470 0.000 0.000 0.213 107 S C 0.052 174.763 174.600 0.186 0.000 1.415 107 S CA -0.307 57.964 58.200 0.118 0.000 0.893 107 S CB -0.291 62.949 63.200 0.065 0.000 1.529 107 S HN 0.563 nan 8.310 nan 0.000 0.457 108 W N 2.541 123.870 121.300 0.048 0.000 2.181 108 W HA 0.493 5.153 4.660 0.000 0.000 0.335 108 W C 0.444 177.031 176.519 0.114 0.000 1.310 108 W CA 0.078 57.474 57.345 0.085 0.000 1.226 108 W CB 0.446 29.974 29.460 0.112 0.000 1.155 108 W HN 0.432 nan 8.180 nan 0.000 0.565 109 G N 2.393 110.864 108.800 -0.548 0.000 2.591 109 G HA2 0.716 4.676 3.960 0.000 0.000 0.306 109 G HA3 0.716 4.676 3.960 0.000 0.000 0.306 109 G C -0.907 173.154 174.900 -1.398 0.000 1.334 109 G CA -0.151 44.554 45.100 -0.659 0.000 0.981 109 G HN 1.069 nan 8.290 nan 0.000 0.491 110 G N -0.167 107.867 108.800 -1.277 0.000 2.342 110 G HA2 0.448 4.408 3.960 0.000 0.000 0.297 110 G HA3 0.448 4.408 3.960 0.000 0.000 0.297 110 G C -1.833 172.816 174.900 -0.418 0.000 1.313 110 G CA -0.741 43.735 45.100 -1.039 0.000 0.830 110 G HN 0.579 nan 8.290 nan 0.000 0.506 111 I N 1.049 121.566 120.570 -0.088 0.000 2.404 111 I HA 0.463 4.633 4.170 0.000 0.000 0.293 111 I C -0.305 175.891 176.117 0.133 0.000 0.992 111 I CA -0.976 60.336 61.300 0.018 0.000 1.149 111 I CB 1.435 39.437 38.000 0.004 0.000 1.315 111 I HN 0.259 nan 8.210 nan 0.000 0.446 112 I N 5.008 125.612 120.570 0.057 0.000 2.339 112 I HA 0.348 4.518 4.170 0.000 0.000 0.290 112 I C 0.756 176.803 176.117 -0.117 0.000 0.994 112 I CA -0.230 61.044 61.300 -0.044 0.000 1.191 112 I CB 1.392 39.306 38.000 -0.145 0.000 1.343 112 I HN 0.561 nan 8.210 nan 0.000 0.458 113 G N 7.163 115.908 108.800 -0.091 0.000 2.395 113 G HA2 0.565 4.525 3.960 0.000 0.000 0.283 113 G HA3 0.565 4.525 3.960 0.000 0.000 0.283 113 G C -0.392 174.249 174.900 -0.431 0.000 1.178 113 G CA -0.366 44.571 45.100 -0.272 0.000 0.837 113 G HN 0.385 nan 8.290 nan 0.000 0.518 114 I N 1.656 121.848 120.570 -0.630 0.000 2.362 114 I HA 0.364 4.534 4.170 0.000 0.000 0.289 114 I C -0.995 174.763 176.117 -0.599 0.000 0.994 114 I CA -1.150 59.880 61.300 -0.450 0.000 1.158 114 I CB 0.843 38.668 38.000 -0.292 0.000 1.315 114 I HN 0.376 nan 8.210 nan 0.000 0.451 115 Y N 4.126 124.377 120.300 -0.082 0.000 2.462 115 Y HA 0.442 4.992 4.550 0.000 0.000 0.346 115 Y C 0.333 176.219 175.900 -0.023 0.000 0.976 115 Y CA -1.162 56.909 58.100 -0.048 0.000 1.044 115 Y CB 1.757 40.190 38.460 -0.045 0.000 1.230 115 Y HN 0.171 nan 8.280 nan 0.000 0.455 116 V N 2.354 122.345 119.914 0.129 0.000 2.599 116 V HA -0.076 4.044 4.120 0.000 0.000 0.300 116 V C -0.148 176.011 176.094 0.108 0.000 1.034 116 V CA 0.425 62.778 62.300 0.089 0.000 1.115 116 V CB 0.406 32.259 31.823 0.049 0.000 0.934 116 V HN 0.681 nan 8.190 nan 0.000 0.485 117 D N 4.330 124.803 120.400 0.122 0.000 2.467 117 D HA 0.522 5.162 4.640 0.000 0.000 0.220 117 D C 0.249 176.598 176.300 0.083 0.000 1.103 117 D CA 0.950 55.014 54.000 0.107 0.000 0.886 117 D CB 0.473 41.358 40.800 0.142 0.000 1.025 117 D HN 1.016 nan 8.370 nan 0.000 0.514 118 G N 3.277 112.105 108.800 0.046 0.000 2.879 118 G HA2 -0.027 3.933 3.960 0.000 0.000 0.686 118 G HA3 -0.027 3.933 3.960 0.000 0.000 0.686 118 G C -0.289 174.631 174.900 0.033 0.000 1.115 118 G CA -0.421 44.695 45.100 0.027 0.000 0.770 118 G HN 0.748 nan 8.290 nan 0.000 0.601 119 Q N 0.536 120.347 119.800 0.018 0.000 2.300 119 Q HA 0.468 4.808 4.340 0.000 0.000 0.280 119 Q C 0.311 176.321 176.000 0.017 0.000 1.033 119 Q CA 0.883 56.694 55.803 0.014 0.000 0.903 119 Q CB 0.731 29.472 28.738 0.006 0.000 1.195 119 Q HN 0.662 nan 8.270 nan 0.000 0.386 120 Q N 2.303 122.108 119.800 0.010 0.000 2.506 120 Q HA 0.129 4.469 4.340 0.000 0.000 0.380 120 Q C -0.159 175.830 176.000 -0.019 0.000 0.867 120 Q CA 0.238 56.044 55.803 0.004 0.000 1.093 120 Q CB 0.808 29.552 28.738 0.010 0.000 1.388 120 Q HN 0.978 nan 8.270 nan 0.000 0.400 121 T N -3.185 111.362 114.554 -0.011 0.000 3.160 121 T HA 0.025 4.375 4.350 0.000 0.000 0.257 121 T C 1.007 175.699 174.700 -0.012 0.000 1.147 121 T CA 0.531 62.622 62.100 -0.014 0.000 1.064 121 T CB 0.036 68.899 68.868 -0.007 0.000 0.949 121 T HN 0.100 nan 8.240 nan 0.000 0.526 122 N N 1.188 119.883 118.700 -0.009 0.000 2.235 122 N HA 0.122 4.862 4.740 0.000 0.000 0.209 122 N C -0.268 175.239 175.510 -0.005 0.000 1.122 122 N CA 0.048 53.096 53.050 -0.003 0.000 0.845 122 N CB 0.370 38.858 38.487 0.003 0.000 1.004 122 N HN 0.385 nan 8.380 nan 0.000 0.499 123 T N 3.070 117.608 114.554 -0.027 0.000 2.908 123 T HA 0.098 4.448 4.350 0.000 0.000 0.301 123 T C -2.379 172.328 174.700 0.012 0.000 1.019 123 T CA -0.499 61.575 62.100 -0.043 0.000 1.152 123 T CB 0.815 69.583 68.868 -0.165 0.000 0.966 123 T HN 0.063 nan 8.240 nan 0.000 0.540 124 P HA 0.224 nan 4.420 nan 0.000 0.268 124 P C -2.460 174.941 177.300 0.169 0.000 1.204 124 P CA -1.374 61.788 63.100 0.103 0.000 0.768 124 P CB -0.235 31.530 31.700 0.108 0.000 0.842 125 P HA 0.323 nan 4.420 nan 0.000 0.268 125 P C 0.235 177.620 177.300 0.142 0.000 1.204 125 P CA 0.711 63.887 63.100 0.127 0.000 0.768 125 P CB 0.472 32.211 31.700 0.065 0.000 0.842 126 G N 2.082 110.996 108.800 0.191 0.000 2.321 126 G HA2 0.166 4.126 3.960 0.000 0.000 0.296 126 G HA3 0.166 4.126 3.960 0.000 0.000 0.296 126 G C -1.827 173.089 174.900 0.027 0.000 1.287 126 G CA -0.688 44.426 45.100 0.024 0.000 0.846 126 G HN 0.366 nan 8.290 nan 0.000 0.508 127 N N 0.092 118.693 118.700 -0.166 0.000 2.419 127 N HA 0.548 5.288 4.740 0.000 0.000 0.277 127 N C -1.568 173.767 175.510 -0.293 0.000 1.006 127 N CA -0.055 52.939 53.050 -0.094 0.000 0.923 127 N CB 1.647 40.091 38.487 -0.072 0.000 1.140 127 N HN 0.404 nan 8.380 nan 0.000 0.488 128 Y N 0.136 120.432 120.300 -0.006 0.000 2.429 128 Y HA 0.430 4.980 4.550 -0.000 0.000 0.342 128 Y C 0.409 176.307 175.900 -0.003 0.000 1.004 128 Y CA -0.478 57.621 58.100 -0.002 0.000 1.075 128 Y CB 2.146 40.603 38.460 -0.004 0.000 1.214 128 Y HN 0.261 nan 8.280 nan 0.000 0.455 129 T N 3.965 118.586 114.554 0.111 0.000 2.912 129 T HA 0.547 4.897 4.350 0.000 0.000 0.299 129 T C -1.847 172.889 174.700 0.060 0.000 1.052 129 T CA -0.643 61.494 62.100 0.062 0.000 0.996 129 T CB 1.765 70.646 68.868 0.022 0.000 1.070 129 T HN 0.390 nan 8.240 nan 0.000 0.465 130 L N 2.313 123.550 121.223 0.025 0.000 2.376 130 L HA 0.715 5.055 4.340 0.000 0.000 0.275 130 L C -0.809 176.050 176.870 -0.019 0.000 0.987 130 L CA 0.005 54.844 54.840 -0.002 0.000 0.828 130 L CB 1.882 43.919 42.059 -0.036 0.000 1.249 130 L HN 0.679 nan 8.230 nan 0.000 0.409 131 T N 6.386 120.935 114.554 -0.009 0.000 2.779 131 T HA 0.661 5.011 4.350 0.000 0.000 0.280 131 T C -0.518 174.172 174.700 -0.016 0.000 0.987 131 T CA -0.256 61.841 62.100 -0.005 0.000 0.966 131 T CB 0.903 69.781 68.868 0.017 0.000 0.933 131 T HN 0.464 nan 8.240 nan 0.000 0.442 132 L N 2.997 124.205 121.223 -0.025 0.000 2.381 132 L HA 0.518 4.858 4.340 0.000 0.000 0.274 132 L C -0.000 176.882 176.870 0.020 0.000 0.988 132 L CA -0.771 54.047 54.840 -0.038 0.000 0.824 132 L CB 2.124 44.130 42.059 -0.088 0.000 1.263 132 L HN 0.577 nan 8.230 nan 0.000 0.410 133 T N 1.419 115.998 114.554 0.042 0.000 2.824 133 T HA 0.467 4.817 4.350 0.000 0.000 0.280 133 T C 0.388 175.238 174.700 0.249 0.000 0.995 133 T CA -0.512 61.669 62.100 0.135 0.000 1.009 133 T CB 1.745 70.715 68.868 0.170 0.000 0.955 133 T HN 0.687 nan 8.240 nan 0.000 0.452 134 G N 0.829 109.790 108.800 0.268 0.000 2.467 134 G HA2 0.598 4.558 3.960 0.000 0.000 0.257 134 G HA3 0.598 4.558 3.960 0.000 0.000 0.257 134 G C 0.185 175.333 174.900 0.414 0.000 1.227 134 G CA 0.047 45.348 45.100 0.335 0.000 0.835 134 G HN 1.022 nan 8.290 nan 0.000 0.556 135 G N -0.235 108.822 108.800 0.428 0.000 2.364 135 G HA2 0.605 4.565 3.960 0.000 0.000 0.286 135 G HA3 0.605 4.565 3.960 0.000 0.000 0.286 135 G C -1.592 173.443 174.900 0.225 0.000 1.241 135 G CA -0.180 44.969 45.100 0.082 0.000 0.887 135 G HN 1.405 nan 8.290 nan 0.000 0.484 136 Y N -2.583 117.642 120.300 -0.125 0.000 2.562 136 Y HA 0.815 5.365 4.550 -0.000 0.000 0.345 136 Y C -1.068 174.888 175.900 0.094 0.000 1.045 136 Y CA -1.981 56.152 58.100 0.055 0.000 1.028 136 Y CB 1.560 40.023 38.460 0.006 0.000 1.297 136 Y HN 0.787 nan 8.280 nan 0.000 0.463 137 W N 2.189 123.565 121.300 0.126 0.000 2.671 137 W HA 0.852 5.511 4.660 -0.001 0.000 0.360 137 W C -1.032 175.433 176.519 -0.091 0.000 1.128 137 W CA -0.340 56.971 57.345 -0.056 0.000 1.184 137 W CB 2.123 31.430 29.460 -0.255 0.000 1.415 137 W HN 1.030 nan 8.180 nan 0.000 0.604 138 A N 0.000 122.436 122.820 -0.640 0.000 2.254 138 A HA 0.000 4.320 4.320 0.000 0.000 0.244 138 A CA 0.000 51.694 52.037 -0.571 0.000 0.836 138 A CB 0.000 18.845 19.000 -0.259 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486