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 1hnw_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.383 176.300 0.138 0.000 2.045 5 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 5 D CB 0.000 40.683 40.800 -0.195 0.000 0.688 6 F N 1.656 121.610 119.950 0.006 0.000 2.404 6 F HA 0.420 4.947 4.527 0.000 0.000 0.345 6 F C 0.786 176.592 175.800 0.009 0.000 1.110 6 F CA -0.637 57.367 58.000 0.008 0.000 1.130 6 F CB 2.040 41.046 39.000 0.010 0.000 1.129 6 F HN 0.015 nan 8.300 nan 0.000 0.500 7 E N 3.188 123.497 120.200 0.182 0.000 2.191 7 E HA 0.265 4.615 4.350 0.000 0.000 0.274 7 E C -1.275 175.347 176.600 0.035 0.000 0.948 7 E CA -0.623 55.829 56.400 0.086 0.000 0.802 7 E CB 1.417 31.151 29.700 0.056 0.000 1.137 7 E HN 0.614 nan 8.360 nan 0.000 0.397 8 E N 2.929 123.149 120.200 0.034 0.000 2.171 8 E HA 0.336 4.686 4.350 0.000 0.000 0.271 8 E C -1.104 175.503 176.600 0.011 0.000 0.916 8 E CA -0.663 55.747 56.400 0.017 0.000 0.774 8 E CB 1.924 31.644 29.700 0.034 0.000 1.128 8 E HN 0.226 nan 8.360 nan 0.000 0.403 9 K N 2.450 122.851 120.400 0.002 0.000 2.426 9 K HA 0.339 4.659 4.320 0.000 0.000 0.254 9 K C -0.773 175.833 176.600 0.009 0.000 0.936 9 K CA -0.812 55.476 56.287 0.002 0.000 0.801 9 K CB 1.765 34.260 32.500 -0.007 0.000 1.139 9 K HN 0.261 nan 8.250 nan 0.000 0.424 10 M N 6.318 125.927 119.600 0.015 0.000 2.094 10 M HA 0.109 4.589 4.480 0.000 0.000 0.348 10 M C 0.432 176.743 176.300 0.018 0.000 1.267 10 M CA -0.240 55.076 55.300 0.026 0.000 1.125 10 M CB 0.192 32.808 32.600 0.027 0.000 1.527 10 M HN 0.724 nan 8.290 nan 0.000 0.447 11 I N 5.020 125.600 120.570 0.016 0.000 2.090 11 I HA -0.136 4.034 4.170 0.000 0.000 0.236 11 I C 0.861 176.979 176.117 0.002 0.000 1.064 11 I CA 1.237 62.534 61.300 -0.005 0.000 1.324 11 I CB -0.469 37.512 38.000 -0.032 0.000 1.044 11 I HN 0.611 nan 8.210 nan 0.000 0.399 12 L N 0.302 121.541 121.223 0.026 0.000 2.545 12 L HA 0.528 4.868 4.340 0.000 0.000 0.258 12 L C -1.021 175.909 176.870 0.101 0.000 0.942 12 L CA -0.926 53.938 54.840 0.040 0.000 0.855 12 L CB 1.494 43.557 42.059 0.007 0.000 1.374 12 L HN 0.186 nan 8.230 nan 0.000 0.411 13 I N 0.930 121.564 120.570 0.107 0.000 2.498 13 I HA 0.781 4.951 4.170 0.000 0.000 0.290 13 I C -0.319 175.902 176.117 0.173 0.000 1.032 13 I CA -0.721 60.674 61.300 0.160 0.000 1.073 13 I CB 2.124 40.200 38.000 0.126 0.000 1.251 13 I HN 0.895 nan 8.210 nan 0.000 0.426 14 R N 4.306 124.938 120.500 0.220 0.000 2.854 14 R HA 0.583 4.923 4.340 0.000 0.000 0.271 14 R C 0.017 176.441 176.300 0.207 0.000 0.996 14 R CA -1.047 55.165 56.100 0.187 0.000 0.961 14 R CB 1.969 32.357 30.300 0.146 0.000 1.182 14 R HN 0.609 nan 8.270 nan 0.000 0.479 15 R N 0.503 121.078 120.500 0.125 0.000 2.254 15 R HA -0.012 4.328 4.340 0.000 0.000 0.195 15 R C -0.339 175.881 176.300 -0.133 0.000 0.957 15 R CA 1.013 57.091 56.100 -0.037 0.000 1.024 15 R CB -0.146 30.178 30.300 0.040 0.000 0.952 15 R HN 0.957 nan 8.270 nan 0.000 0.484 16 T N 0.116 114.660 114.554 -0.017 0.000 0.556 16 T HA -0.229 4.121 4.350 0.000 0.000 0.772 16 T C -0.671 174.004 174.700 -0.042 0.000 0.992 16 T CA 0.604 62.692 62.100 -0.020 0.000 4.068 16 T CB -0.279 68.578 68.868 -0.019 0.000 2.298 16 T HN 0.377 nan 8.240 nan 0.000 0.397 17 A N 5.854 128.647 122.820 -0.045 0.000 2.355 17 A HA 0.862 5.182 4.320 0.000 0.000 0.324 17 A C 0.117 177.600 177.584 -0.168 0.000 1.117 17 A CA -0.793 51.147 52.037 -0.162 0.000 0.785 17 A CB 1.582 20.467 19.000 -0.192 0.000 1.254 17 A HN 1.010 nan 8.150 nan 0.000 0.453 18 R N 2.350 122.710 120.500 -0.234 0.000 2.803 18 R HA 0.633 4.973 4.340 0.000 0.000 0.276 18 R C -1.480 174.709 176.300 -0.185 0.000 0.978 18 R CA -0.743 55.260 56.100 -0.162 0.000 0.939 18 R CB 1.355 31.581 30.300 -0.124 0.000 1.179 18 R HN 0.696 nan 8.270 nan 0.000 0.472 19 M N 2.595 122.120 119.600 -0.124 0.000 2.336 19 M HA 0.390 4.870 4.480 0.000 0.000 0.342 19 M C -0.515 175.734 176.300 -0.085 0.000 1.128 19 M CA -0.609 54.624 55.300 -0.112 0.000 1.016 19 M CB 1.727 34.277 32.600 -0.083 0.000 1.665 19 M HN 0.496 nan 8.290 nan 0.000 0.445 20 Q N 0.719 120.470 119.800 -0.082 0.000 2.456 20 Q HA 0.693 5.033 4.340 0.000 0.000 0.283 20 Q C -0.871 175.101 176.000 -0.047 0.000 1.084 20 Q CA -0.664 55.104 55.803 -0.057 0.000 0.801 20 Q CB 2.327 31.033 28.738 -0.055 0.000 1.434 20 Q HN 0.855 nan 8.270 nan 0.000 0.419 21 A N -0.084 122.716 122.820 -0.033 0.000 2.520 21 A HA 0.459 4.779 4.320 0.000 0.000 0.235 21 A C 1.168 178.737 177.584 -0.025 0.000 1.065 21 A CA 1.349 53.371 52.037 -0.025 0.000 0.764 21 A CB -0.421 18.568 19.000 -0.018 0.000 1.002 21 A HN 1.120 nan 8.150 nan 0.000 0.502 22 G N 0.348 109.136 108.800 -0.021 0.000 2.299 22 G HA2 0.281 4.241 3.960 0.000 0.000 0.237 22 G HA3 0.281 4.241 3.960 0.000 0.000 0.237 22 G C 1.371 176.258 174.900 -0.021 0.000 1.027 22 G CA 0.762 45.853 45.100 -0.016 0.000 0.619 22 G HN 2.983 nan 8.290 nan 0.000 0.513 23 G N -1.152 107.623 108.800 -0.042 0.000 2.343 23 G HA2 0.507 4.467 3.960 0.000 0.000 0.289 23 G HA3 0.507 4.467 3.960 0.000 0.000 0.289 23 G C -0.860 173.963 174.900 -0.128 0.000 1.295 23 G CA -0.161 44.902 45.100 -0.060 0.000 0.869 23 G HN 0.673 nan 8.290 nan 0.000 0.522 24 R N 0.137 120.518 120.500 -0.199 0.000 2.441 24 R HA 0.593 4.933 4.340 0.000 0.000 0.284 24 R C -0.292 175.645 176.300 -0.605 0.000 1.070 24 R CA -0.298 55.538 56.100 -0.441 0.000 1.047 24 R CB 0.926 30.874 30.300 -0.586 0.000 1.016 24 R HN 0.384 nan 8.270 nan 0.000 0.477 25 R N 3.336 123.459 120.500 -0.629 0.000 2.545 25 R HA 0.205 4.545 4.340 0.000 0.000 0.289 25 R C -0.823 175.222 176.300 -0.425 0.000 1.327 25 R CA -0.461 55.385 56.100 -0.424 0.000 1.040 25 R CB 0.774 30.967 30.300 -0.179 0.000 1.176 25 R HN 0.383 nan 8.270 nan 0.000 0.518 26 F N 1.419 121.306 119.950 -0.105 0.000 2.435 26 F HA 0.449 4.976 4.527 0.000 0.000 0.316 26 F C 1.044 176.679 175.800 -0.275 0.000 1.220 26 F CA -0.392 57.478 58.000 -0.218 0.000 1.241 26 F CB 0.399 39.228 39.000 -0.285 0.000 1.234 26 F HN 0.266 nan 8.300 nan 0.000 0.569 27 R N -0.244 120.098 120.500 -0.263 0.000 2.733 27 R HA 0.640 4.980 4.340 0.000 0.000 0.272 27 R C -2.329 173.590 176.300 -0.636 0.000 1.029 27 R CA -0.783 55.145 56.100 -0.287 0.000 0.888 27 R CB 1.417 31.654 30.300 -0.105 0.000 1.251 27 R HN 0.524 nan 8.270 nan 0.000 0.464 28 F N -0.279 119.701 119.950 0.051 0.000 2.556 28 F HA 0.634 5.161 4.527 0.000 0.000 0.314 28 F C 0.482 176.279 175.800 -0.005 0.000 1.106 28 F CA -0.643 57.380 58.000 0.039 0.000 0.911 28 F CB 2.720 41.739 39.000 0.031 0.000 1.190 28 F HN 0.595 nan 8.300 nan 0.000 0.448 29 G N 0.879 109.797 108.800 0.197 0.000 2.513 29 G HA2 0.752 4.712 3.960 0.000 0.000 0.317 29 G HA3 0.752 4.712 3.960 0.000 0.000 0.317 29 G C -1.857 173.181 174.900 0.230 0.000 1.277 29 G CA -0.939 44.197 45.100 0.059 0.000 0.955 29 G HN 0.880 nan 8.290 nan 0.000 0.484 30 A N 2.084 125.002 122.820 0.163 0.000 2.422 30 A HA 0.736 5.056 4.320 0.000 0.000 0.302 30 A C -1.008 176.844 177.584 0.446 0.000 1.041 30 A CA -0.538 51.661 52.037 0.271 0.000 0.708 30 A CB 1.529 20.616 19.000 0.145 0.000 1.257 30 A HN 0.686 nan 8.150 nan 0.000 0.414 31 L N 3.013 124.443 121.223 0.346 0.000 2.272 31 L HA 0.603 4.943 4.340 0.000 0.000 0.289 31 L C -1.148 175.805 176.870 0.137 0.000 1.032 31 L CA -0.643 54.347 54.840 0.251 0.000 0.810 31 L CB 1.528 43.602 42.059 0.024 0.000 1.205 31 L HN 0.504 nan 8.230 nan 0.000 0.422 32 V N 5.140 125.136 119.914 0.136 0.000 2.531 32 V HA 0.404 4.524 4.120 0.000 0.000 0.301 32 V C -0.169 175.951 176.094 0.043 0.000 1.034 32 V CA -0.588 61.760 62.300 0.081 0.000 0.865 32 V CB 2.466 34.344 31.823 0.093 0.000 0.995 32 V HN 0.398 nan 8.190 nan 0.000 0.424 33 V N 5.576 125.493 119.914 0.005 0.000 2.532 33 V HA 0.651 4.771 4.120 0.000 0.000 0.295 33 V C -0.365 175.695 176.094 -0.057 0.000 1.041 33 V CA -0.544 61.737 62.300 -0.030 0.000 0.926 33 V CB 1.948 33.747 31.823 -0.040 0.000 0.992 33 V HN 0.579 nan 8.190 nan 0.000 0.457 34 V N 3.247 123.089 119.914 -0.120 0.000 2.612 34 V HA 0.880 5.000 4.120 0.000 0.000 0.301 34 V C 0.337 176.221 176.094 -0.350 0.000 1.059 34 V CA 0.047 62.223 62.300 -0.207 0.000 0.886 34 V CB 1.567 33.245 31.823 -0.242 0.000 1.007 34 V HN 1.063 nan 8.190 nan 0.000 0.426 35 G N 2.458 111.089 108.800 -0.281 0.000 3.022 35 G HA2 0.687 4.647 3.960 0.000 0.000 0.284 35 G HA3 0.687 4.647 3.960 0.000 0.000 0.284 35 G C -0.626 174.228 174.900 -0.077 0.000 1.375 35 G CA 0.103 45.053 45.100 -0.251 0.000 0.902 35 G HN 0.643 nan 8.290 nan 0.000 0.538 36 D N -2.451 117.987 120.400 0.064 0.000 2.525 36 D HA 0.076 4.716 4.640 0.000 0.000 0.231 36 D C 0.854 177.213 176.300 0.097 0.000 1.216 36 D CA -0.478 53.641 54.000 0.199 0.000 0.813 36 D CB 0.116 41.124 40.800 0.347 0.000 1.108 36 D HN 0.511 nan 8.370 nan 0.000 0.524 37 R N -0.682 119.846 120.500 0.048 0.000 3.758 37 R HA -0.212 4.128 4.340 0.000 0.000 0.299 37 R C 0.092 176.411 176.300 0.032 0.000 1.182 37 R CA 0.952 57.068 56.100 0.028 0.000 0.809 37 R CB -2.077 28.239 30.300 0.027 0.000 1.249 37 R HN 0.151 nan 8.270 nan 0.000 0.497 38 Q N -0.602 119.224 119.800 0.045 0.000 2.110 38 Q HA 0.284 4.624 4.340 0.000 0.000 0.232 38 Q C 0.752 176.773 176.000 0.035 0.000 0.810 38 Q CA 0.813 56.642 55.803 0.042 0.000 1.083 38 Q CB 1.526 30.300 28.738 0.060 0.000 1.193 38 Q HN 0.468 nan 8.270 nan 0.000 0.471 39 G N 1.008 109.820 108.800 0.021 0.000 2.132 39 G HA2 -0.268 3.692 3.960 0.000 0.000 0.228 39 G HA3 -0.268 3.692 3.960 0.000 0.000 0.228 39 G C -0.165 174.744 174.900 0.016 0.000 1.000 39 G CA -0.161 44.945 45.100 0.011 0.000 0.693 39 G HN 0.193 nan 8.290 nan 0.000 0.515 40 R N -0.232 120.281 120.500 0.022 0.000 2.467 40 R HA 0.547 4.887 4.340 0.000 0.000 0.299 40 R C -0.300 175.956 176.300 -0.074 0.000 1.120 40 R CA -0.367 55.744 56.100 0.017 0.000 0.940 40 R CB 2.133 32.505 30.300 0.120 0.000 1.161 40 R HN 0.461 nan 8.270 nan 0.000 0.506 41 V N -0.863 118.993 119.914 -0.096 0.000 2.962 41 V HA 0.966 5.086 4.120 0.000 0.000 0.313 41 V C 0.079 176.088 176.094 -0.142 0.000 1.099 41 V CA -1.059 61.151 62.300 -0.151 0.000 0.971 41 V CB 2.182 33.946 31.823 -0.099 0.000 1.028 41 V HN 0.727 nan 8.190 nan 0.000 0.430 42 G N 1.540 110.235 108.800 -0.174 0.000 2.667 42 G HA2 0.681 4.641 3.960 0.000 0.000 0.298 42 G HA3 0.681 4.641 3.960 0.000 0.000 0.298 42 G C -1.916 172.942 174.900 -0.070 0.000 1.377 42 G CA -0.755 44.276 45.100 -0.116 0.000 0.964 42 G HN 0.864 nan 8.290 nan 0.000 0.493 43 L N 1.216 122.434 121.223 -0.010 0.000 2.346 43 L HA 0.857 5.197 4.340 0.000 0.000 0.276 43 L C 0.120 177.056 176.870 0.109 0.000 1.006 43 L CA -0.793 54.074 54.840 0.044 0.000 0.817 43 L CB 2.093 44.194 42.059 0.069 0.000 1.272 43 L HN 0.740 nan 8.230 nan 0.000 0.421 44 G N 2.776 111.666 108.800 0.151 0.000 2.687 44 G HA2 0.464 4.424 3.960 0.000 0.000 0.301 44 G HA3 0.464 4.424 3.960 0.000 0.000 0.301 44 G C -1.989 173.102 174.900 0.318 0.000 1.416 44 G CA -0.284 44.955 45.100 0.231 0.000 1.005 44 G HN 0.356 nan 8.290 nan 0.000 0.509 45 F N 3.316 123.339 119.950 0.122 0.000 2.359 45 F HA 0.665 5.192 4.527 0.000 0.000 0.370 45 F C 0.393 176.248 175.800 0.093 0.000 1.077 45 F CA -1.482 56.579 58.000 0.101 0.000 1.136 45 F CB 1.125 40.191 39.000 0.111 0.000 1.387 45 F HN 0.554 nan 8.300 nan 0.000 0.468 46 G N 4.477 113.229 108.800 -0.079 0.000 2.371 46 G HA2 0.569 4.529 3.960 0.000 0.000 0.326 46 G HA3 0.569 4.529 3.960 0.000 0.000 0.326 46 G C -1.263 173.508 174.900 -0.216 0.000 1.127 46 G CA -0.745 44.326 45.100 -0.048 0.000 0.885 46 G HN 0.502 nan 8.290 nan 0.000 0.477 47 K N 0.032 120.335 120.400 -0.162 0.000 2.328 47 K HA 0.853 5.173 4.320 0.000 0.000 0.246 47 K C -0.295 176.315 176.600 0.016 0.000 0.955 47 K CA -0.437 55.781 56.287 -0.115 0.000 0.817 47 K CB 2.589 34.982 32.500 -0.179 0.000 1.208 47 K HN 0.856 nan 8.250 nan 0.000 0.432 48 A N 1.152 124.014 122.820 0.070 0.000 2.522 48 A HA 0.372 4.692 4.320 0.000 0.000 0.291 48 A C -2.436 175.257 177.584 0.181 0.000 1.039 48 A CA -1.059 51.037 52.037 0.098 0.000 0.643 48 A CB 0.247 19.296 19.000 0.082 0.000 1.310 48 A HN 0.496 nan 8.150 nan 0.000 0.436 49 P HA -0.131 nan 4.420 nan 0.000 0.217 49 P C 0.246 177.758 177.300 0.354 0.000 1.151 49 P CA 1.513 64.738 63.100 0.209 0.000 0.849 49 P CB 0.180 31.954 31.700 0.124 0.000 0.787 50 E N -1.560 118.768 120.200 0.214 0.000 2.244 50 E HA 0.230 4.580 4.350 0.000 0.000 0.266 50 E C 1.214 177.736 176.600 -0.129 0.000 0.914 50 E CA -0.882 55.538 56.400 0.032 0.000 0.794 50 E CB 2.216 31.899 29.700 -0.029 0.000 1.210 50 E HN -0.325 nan 8.360 nan 0.000 0.414 51 V N 2.057 121.641 119.914 -0.551 0.000 2.231 51 V HA -0.217 3.903 4.120 0.000 0.000 0.248 51 V C -1.109 174.893 176.094 -0.153 0.000 1.054 51 V CA 1.958 63.998 62.300 -0.433 0.000 1.015 51 V CB -1.505 30.002 31.823 -0.528 0.000 0.638 51 V HN 0.623 nan 8.190 nan 0.000 0.444 52 P HA -0.194 nan 4.420 nan 0.000 0.214 52 P C 2.001 179.282 177.300 -0.032 0.000 1.169 52 P CA 1.692 64.751 63.100 -0.068 0.000 0.908 52 P CB -0.170 31.489 31.700 -0.068 0.000 0.791 53 L N -1.478 119.731 121.223 -0.025 0.000 2.042 53 L HA -0.237 4.103 4.340 0.000 0.000 0.210 53 L C 2.480 179.362 176.870 0.019 0.000 1.076 53 L CA 1.779 56.617 54.840 -0.004 0.000 0.749 53 L CB -1.400 40.664 42.059 0.009 0.000 0.893 53 L HN -0.021 nan 8.230 nan 0.000 0.432 54 A N 0.181 123.022 122.820 0.035 0.000 1.865 54 A HA -0.160 4.160 4.320 0.000 0.000 0.217 54 A C 2.344 179.963 177.584 0.059 0.000 1.191 54 A CA 2.063 54.135 52.037 0.058 0.000 0.623 54 A CB -0.919 18.134 19.000 0.088 0.000 0.826 54 A HN 0.204 nan 8.150 nan 0.000 0.444 55 V N -0.415 119.523 119.914 0.041 0.000 2.287 55 V HA -0.318 3.802 4.120 0.000 0.000 0.248 55 V C 2.705 178.834 176.094 0.057 0.000 1.053 55 V CA 2.323 64.653 62.300 0.050 0.000 1.027 55 V CB -1.069 30.768 31.823 0.023 0.000 0.646 55 V HN 0.520 nan 8.190 nan 0.000 0.447 56 Q N 0.363 120.183 119.800 0.032 0.000 2.002 56 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 56 Q C 2.313 178.339 176.000 0.043 0.000 0.988 56 Q CA 2.071 57.889 55.803 0.025 0.000 0.843 56 Q CB -0.593 28.138 28.738 -0.012 0.000 0.908 56 Q HN 0.605 nan 8.270 nan 0.000 0.420 57 K N -0.628 119.792 120.400 0.033 0.000 2.089 57 K HA -0.221 4.099 4.320 0.000 0.000 0.210 57 K C 1.865 178.568 176.600 0.172 0.000 1.048 57 K CA 1.405 57.715 56.287 0.039 0.000 0.926 57 K CB -0.269 32.303 32.500 0.119 0.000 0.714 57 K HN 0.246 nan 8.250 nan 0.000 0.448 58 A N 0.502 123.448 122.820 0.211 0.000 1.883 58 A HA -0.118 4.202 4.320 0.000 0.000 0.217 58 A C 2.339 180.044 177.584 0.202 0.000 1.186 58 A CA 2.084 54.273 52.037 0.253 0.000 0.624 58 A CB -1.325 17.782 19.000 0.178 0.000 0.822 58 A HN 0.544 nan 8.150 nan 0.000 0.444 59 G N -1.520 107.363 108.800 0.137 0.000 2.480 59 G HA2 -0.310 3.650 3.960 0.000 0.000 0.216 59 G HA3 -0.310 3.650 3.960 0.000 0.000 0.216 59 G C 1.535 176.506 174.900 0.118 0.000 1.200 59 G CA 1.352 46.517 45.100 0.109 0.000 0.782 59 G HN 0.575 nan 8.290 nan 0.000 0.554 60 Y N 0.780 121.059 120.300 -0.036 0.000 2.062 60 Y HA -0.298 4.252 4.550 0.000 0.000 0.276 60 Y C 2.608 178.459 175.900 -0.082 0.000 1.189 60 Y CA 1.948 59.983 58.100 -0.109 0.000 1.130 60 Y CB -0.594 37.710 38.460 -0.261 0.000 0.959 60 Y HN 0.276 nan 8.280 nan 0.000 0.499 61 Y N -0.480 119.811 120.300 -0.014 0.000 2.352 61 Y HA -0.082 4.468 4.550 0.000 0.000 0.292 61 Y C 2.607 178.456 175.900 -0.086 0.000 1.136 61 Y CA 0.934 58.970 58.100 -0.106 0.000 1.227 61 Y CB -1.104 37.377 38.460 0.034 0.000 0.991 61 Y HN 0.269 nan 8.280 nan 0.000 0.545 62 A N -0.215 122.672 122.820 0.111 0.000 1.929 62 A HA -0.150 4.170 4.320 0.000 0.000 0.216 62 A C 2.273 179.837 177.584 -0.033 0.000 1.176 62 A CA 1.372 53.435 52.037 0.042 0.000 0.628 62 A CB -0.529 18.489 19.000 0.029 0.000 0.816 62 A HN 0.339 nan 8.150 nan 0.000 0.444 63 R N -0.012 120.466 120.500 -0.038 0.000 2.091 63 R HA -0.071 4.269 4.340 0.000 0.000 0.238 63 R C 0.446 176.735 176.300 -0.019 0.000 1.136 63 R CA 1.081 57.178 56.100 -0.006 0.000 0.959 63 R CB -0.119 30.221 30.300 0.067 0.000 0.856 63 R HN 0.487 nan 8.270 nan 0.000 0.437 64 R N 0.970 121.413 120.500 -0.095 0.000 2.441 64 R HA 0.108 4.448 4.340 0.000 0.000 0.284 64 R C -0.405 175.874 176.300 -0.035 0.000 1.070 64 R CA -0.098 55.955 56.100 -0.078 0.000 1.047 64 R CB 0.543 30.749 30.300 -0.157 0.000 1.016 64 R HN 0.237 nan 8.270 nan 0.000 0.477 65 N N 1.531 120.220 118.700 -0.018 0.000 2.846 65 N HA -0.121 4.619 4.740 0.000 0.000 0.262 65 N C -1.221 174.275 175.510 -0.024 0.000 1.137 65 N CA 0.291 53.331 53.050 -0.016 0.000 0.666 65 N CB -0.159 38.321 38.487 -0.012 0.000 0.945 65 N HN 0.522 nan 8.380 nan 0.000 0.567 66 M N 0.696 120.285 119.600 -0.018 0.000 2.762 66 M HA 0.695 5.175 4.480 0.000 0.000 0.306 66 M C 0.023 176.312 176.300 -0.019 0.000 1.223 66 M CA -0.990 54.292 55.300 -0.029 0.000 0.896 66 M CB 1.700 34.298 32.600 -0.002 0.000 1.684 66 M HN 0.084 nan 8.290 nan 0.000 0.491 67 V N 0.597 120.496 119.914 -0.025 0.000 2.760 67 V HA 0.328 4.448 4.120 0.000 0.000 0.309 67 V C -0.786 175.302 176.094 -0.009 0.000 1.077 67 V CA -0.761 61.530 62.300 -0.016 0.000 0.910 67 V CB 2.149 33.959 31.823 -0.022 0.000 1.008 67 V HN 0.721 nan 8.190 nan 0.000 0.424 68 E N 2.561 122.760 120.200 -0.001 0.000 1.963 68 E HA 0.375 4.725 4.350 0.000 0.000 0.274 68 E C -0.601 175.997 176.600 -0.005 0.000 1.061 68 E CA -0.133 56.269 56.400 0.004 0.000 0.847 68 E CB 1.014 30.721 29.700 0.011 0.000 1.083 68 E HN 0.471 nan 8.360 nan 0.000 0.402 69 V N 6.578 126.486 119.914 -0.010 0.000 2.479 69 V HA 0.135 4.255 4.120 0.000 0.000 0.281 69 V C -1.830 174.252 176.094 -0.020 0.000 1.031 69 V CA -1.213 61.075 62.300 -0.021 0.000 1.038 69 V CB 0.922 32.730 31.823 -0.025 0.000 0.981 69 V HN 0.574 nan 8.190 nan 0.000 0.478 70 P HA 0.229 nan 4.420 nan 0.000 0.225 70 P C -0.062 177.218 177.300 -0.033 0.000 1.768 70 P CA -0.178 62.906 63.100 -0.027 0.000 0.943 70 P CB -0.141 31.538 31.700 -0.034 0.000 1.936 71 L N 0.818 122.026 121.223 -0.024 0.000 2.540 71 L HA -0.020 4.320 4.340 0.000 0.000 0.276 71 L C 0.843 177.703 176.870 -0.017 0.000 1.212 71 L CA 0.809 55.635 54.840 -0.023 0.000 0.893 71 L CB -0.054 41.997 42.059 -0.014 0.000 1.138 71 L HN 0.191 nan 8.230 nan 0.000 0.491 72 Q N 4.235 124.023 119.800 -0.018 0.000 2.397 72 Q HA 0.176 4.516 4.340 0.000 0.000 0.260 72 Q C -0.369 175.626 176.000 -0.008 0.000 1.002 72 Q CA -0.470 55.327 55.803 -0.011 0.000 0.716 72 Q CB 1.365 30.097 28.738 -0.011 0.000 1.258 72 Q HN 0.678 nan 8.270 nan 0.000 0.477 73 N N 1.858 120.555 118.700 -0.005 0.000 2.708 73 N HA -0.258 4.482 4.740 0.000 0.000 0.255 73 N C 0.598 176.105 175.510 -0.005 0.000 1.046 73 N CA 0.275 53.323 53.050 -0.003 0.000 0.715 73 N CB -0.588 37.898 38.487 -0.002 0.000 0.895 73 N HN 1.109 nan 8.380 nan 0.000 0.545 74 G N -0.803 107.994 108.800 -0.006 0.000 2.186 74 G HA2 -0.365 3.595 3.960 0.000 0.000 0.266 74 G HA3 -0.365 3.595 3.960 0.000 0.000 0.266 74 G C 0.301 175.194 174.900 -0.012 0.000 0.982 74 G CA 1.456 46.551 45.100 -0.007 0.000 0.670 74 G HN 0.731 nan 8.290 nan 0.000 0.533 75 T N -1.352 113.192 114.554 -0.015 0.000 2.598 75 T HA 0.749 5.099 4.350 0.000 0.000 0.254 75 T C -0.418 174.261 174.700 -0.035 0.000 0.889 75 T CA -0.340 61.748 62.100 -0.021 0.000 1.091 75 T CB 1.202 70.061 68.868 -0.016 0.000 1.437 75 T HN 0.342 nan 8.240 nan 0.000 0.542 76 I N 2.180 122.722 120.570 -0.046 0.000 2.569 76 I HA 0.377 4.547 4.170 0.000 0.000 0.296 76 I C -1.447 174.611 176.117 -0.097 0.000 1.028 76 I CA -2.717 58.533 61.300 -0.083 0.000 1.082 76 I CB 2.966 40.906 38.000 -0.100 0.000 1.264 76 I HN 0.522 nan 8.210 nan 0.000 0.429 77 P HA -0.140 nan 4.420 nan 0.000 0.231 77 P C -0.739 176.525 177.300 -0.060 0.000 1.154 77 P CA 1.381 64.415 63.100 -0.109 0.000 0.762 77 P CB -0.360 31.266 31.700 -0.123 0.000 0.790 78 H N -4.464 114.608 119.070 0.003 0.000 2.891 78 H HA 0.285 4.841 4.556 0.000 0.000 0.236 78 H C -1.268 174.061 175.328 0.003 0.000 1.363 78 H CA -1.250 54.800 56.048 0.003 0.000 1.299 78 H CB -0.788 28.976 29.762 0.003 0.000 1.797 78 H HN -0.244 nan 8.280 nan 0.000 0.421 79 E N 1.381 121.738 120.200 0.262 0.000 2.349 79 E HA 0.574 4.924 4.350 0.000 0.000 0.265 79 E C -0.157 176.598 176.600 0.258 0.000 1.064 79 E CA -0.445 56.060 56.400 0.175 0.000 0.886 79 E CB 1.028 30.784 29.700 0.092 0.000 1.036 79 E HN 0.739 nan 8.360 nan 0.000 0.413 80 I N -3.102 117.556 120.570 0.146 0.000 2.918 80 I HA 0.536 4.706 4.170 0.000 0.000 0.301 80 I C -0.960 175.199 176.117 0.069 0.000 1.312 80 I CA -1.054 60.321 61.300 0.124 0.000 1.007 80 I CB 2.170 40.258 38.000 0.148 0.000 1.281 80 I HN 0.411 nan 8.210 nan 0.000 0.440 81 E N 2.348 122.582 120.200 0.056 0.000 2.266 81 E HA 0.837 5.187 4.350 0.000 0.000 0.268 81 E C -1.585 175.044 176.600 0.048 0.000 0.879 81 E CA -1.088 55.338 56.400 0.043 0.000 0.762 81 E CB 3.106 32.826 29.700 0.033 0.000 1.199 81 E HN 0.481 nan 8.360 nan 0.000 0.422 82 V N 2.698 122.644 119.914 0.052 0.000 2.668 82 V HA 0.196 4.316 4.120 0.000 0.000 0.304 82 V C -0.879 175.267 176.094 0.087 0.000 1.071 82 V CA -0.750 61.591 62.300 0.069 0.000 0.894 82 V CB 2.028 33.895 31.823 0.075 0.000 1.008 82 V HN 0.640 nan 8.190 nan 0.000 0.425 83 E N 3.788 124.044 120.200 0.092 0.000 2.175 83 E HA 0.480 4.830 4.350 0.000 0.000 0.278 83 E C -1.433 175.270 176.600 0.171 0.000 0.969 83 E CA -0.474 55.987 56.400 0.102 0.000 0.796 83 E CB 2.320 32.052 29.700 0.053 0.000 1.104 83 E HN 0.533 nan 8.360 nan 0.000 0.395 84 F N 3.106 123.069 119.950 0.022 0.000 2.691 84 F HA 0.413 4.940 4.527 0.000 0.000 0.371 84 F C 0.406 176.224 175.800 0.029 0.000 1.159 84 F CA 0.279 58.300 58.000 0.036 0.000 1.174 84 F CB 0.396 39.436 39.000 0.066 0.000 1.419 84 F HN 0.718 nan 8.300 nan 0.000 0.514 85 G N 2.996 111.685 108.800 -0.185 0.000 2.498 85 G HA2 -0.183 3.777 3.960 0.000 0.000 0.245 85 G HA3 -0.183 3.777 3.960 0.000 0.000 0.245 85 G C 0.726 175.614 174.900 -0.021 0.000 1.204 85 G CA -0.009 45.011 45.100 -0.133 0.000 0.933 85 G HN 1.368 nan 8.290 nan 0.000 0.574 86 A N -0.228 122.595 122.820 0.005 0.000 2.238 86 A HA 0.577 4.897 4.320 0.000 0.000 0.208 86 A C 1.373 178.979 177.584 0.036 0.000 1.177 86 A CA 1.812 53.857 52.037 0.014 0.000 0.804 86 A CB -0.290 18.715 19.000 0.008 0.000 0.823 86 A HN 1.533 nan 8.150 nan 0.000 0.482 87 S N 0.285 116.029 115.700 0.074 0.000 2.525 87 S HA 0.480 4.950 4.470 0.000 0.000 0.278 87 S C -0.196 174.458 174.600 0.090 0.000 1.234 87 S CA -0.493 57.757 58.200 0.082 0.000 1.058 87 S CB 1.305 64.574 63.200 0.116 0.000 0.983 87 S HN 0.459 nan 8.310 nan 0.000 0.495 88 K N 2.707 123.141 120.400 0.057 0.000 2.443 88 K HA 0.510 4.830 4.320 0.000 0.000 0.252 88 K C -1.531 175.091 176.600 0.036 0.000 0.933 88 K CA -0.617 55.701 56.287 0.052 0.000 0.792 88 K CB 1.043 33.565 32.500 0.037 0.000 1.185 88 K HN 0.428 nan 8.250 nan 0.000 0.425 89 I N 3.859 124.451 120.570 0.037 0.000 2.797 89 I HA 0.476 4.646 4.170 0.000 0.000 0.307 89 I C -1.193 174.937 176.117 0.021 0.000 1.033 89 I CA -1.094 60.217 61.300 0.019 0.000 1.071 89 I CB 2.161 40.167 38.000 0.009 0.000 1.255 89 I HN 0.405 nan 8.210 nan 0.000 0.445 90 V N 7.031 126.954 119.914 0.014 0.000 2.569 90 V HA 0.435 4.555 4.120 0.000 0.000 0.301 90 V C -0.512 175.589 176.094 0.012 0.000 1.044 90 V CA -0.562 61.749 62.300 0.017 0.000 0.874 90 V CB 2.152 33.984 31.823 0.015 0.000 1.002 90 V HN 0.431 nan 8.190 nan 0.000 0.424 91 L N 5.078 126.312 121.223 0.018 0.000 2.313 91 L HA 0.679 5.019 4.340 0.000 0.000 0.283 91 L C -0.352 176.530 176.870 0.019 0.000 1.013 91 L CA -0.521 54.325 54.840 0.010 0.000 0.816 91 L CB 1.854 43.913 42.059 0.001 0.000 1.236 91 L HN 0.516 nan 8.230 nan 0.000 0.419 92 K N 5.349 125.756 120.400 0.011 0.000 2.482 92 K HA 0.518 4.838 4.320 0.000 0.000 0.251 92 K C -2.690 173.914 176.600 0.006 0.000 0.936 92 K CA -1.676 54.621 56.287 0.017 0.000 0.791 92 K CB 2.789 35.300 32.500 0.017 0.000 1.213 92 K HN 0.180 nan 8.250 nan 0.000 0.428 93 P HA 0.179 nan 4.420 nan 0.000 0.275 93 P C -1.391 175.911 177.300 0.003 0.000 1.228 93 P CA -0.328 62.771 63.100 -0.001 0.000 0.786 93 P CB 1.520 33.220 31.700 0.000 0.000 0.927 94 A N 2.048 124.867 122.820 -0.002 0.000 2.498 94 A HA 0.701 5.021 4.320 0.000 0.000 0.298 94 A C -0.339 177.245 177.584 -0.000 0.000 1.075 94 A CA -0.793 51.244 52.037 0.000 0.000 0.714 94 A CB 1.396 20.396 19.000 -0.001 0.000 1.299 94 A HN 0.580 nan 8.150 nan 0.000 0.407 95 A N 1.831 124.652 122.820 0.001 0.000 2.425 95 A HA 0.609 4.929 4.320 0.000 0.000 0.242 95 A C -2.389 175.195 177.584 -0.000 0.000 1.077 95 A CA -1.017 51.020 52.037 0.001 0.000 0.781 95 A CB -0.770 18.231 19.000 0.002 0.000 1.020 95 A HN 0.551 nan 8.150 nan 0.000 0.494 96 P HA 0.226 nan 4.420 nan 0.000 0.265 96 P C 0.874 178.173 177.300 -0.001 0.000 1.187 96 P CA 2.060 65.159 63.100 -0.001 0.000 0.766 96 P CB 0.448 32.148 31.700 -0.000 0.000 0.820 97 G N 1.487 110.286 108.800 -0.001 0.000 2.132 97 G HA2 -0.240 3.720 3.960 0.000 0.000 0.234 97 G HA3 -0.240 3.720 3.960 0.000 0.000 0.234 97 G C 0.894 175.794 174.900 -0.001 0.000 0.989 97 G CA 0.439 45.538 45.100 -0.001 0.000 0.676 97 G HN 0.496 nan 8.290 nan 0.000 0.522 98 T N -0.360 114.193 114.554 -0.002 0.000 3.033 98 T HA 0.486 4.836 4.350 0.000 0.000 0.248 98 T C 1.802 176.500 174.700 -0.003 0.000 1.040 98 T CA 2.045 64.144 62.100 -0.002 0.000 1.133 98 T CB 0.006 68.873 68.868 -0.002 0.000 0.895 98 T HN 2.170 nan 8.240 nan 0.000 0.465 99 G N 0.758 109.555 108.800 -0.004 0.000 2.587 99 G HA2 -0.166 3.794 3.960 0.000 0.000 0.212 99 G HA3 -0.166 3.794 3.960 0.000 0.000 0.212 99 G C -0.690 174.207 174.900 -0.006 0.000 1.327 99 G CA -0.521 44.577 45.100 -0.005 0.000 0.898 99 G HN 0.466 nan 8.290 nan 0.000 0.551 100 V N 0.848 120.757 119.914 -0.007 0.000 2.294 100 V HA 0.490 4.610 4.120 0.000 0.000 0.272 100 V C 0.657 176.746 176.094 -0.009 0.000 1.027 100 V CA -0.344 61.950 62.300 -0.009 0.000 0.823 100 V CB 1.036 32.852 31.823 -0.011 0.000 1.030 100 V HN 0.589 nan 8.190 nan 0.000 0.457 101 I N 4.942 125.507 120.570 -0.008 0.000 2.282 101 I HA 0.712 4.882 4.170 0.000 0.000 0.290 101 I C 0.477 176.588 176.117 -0.009 0.000 1.090 101 I CA 0.220 61.516 61.300 -0.008 0.000 1.231 101 I CB 0.617 38.614 38.000 -0.005 0.000 1.434 101 I HN 0.754 nan 8.210 nan 0.000 0.487 102 A N 4.417 127.230 122.820 -0.011 0.000 2.564 102 A HA 0.756 5.076 4.320 0.000 0.000 0.291 102 A C -0.323 177.252 177.584 -0.016 0.000 1.102 102 A CA -0.491 51.537 52.037 -0.014 0.000 0.660 102 A CB 0.552 19.542 19.000 -0.017 0.000 1.283 102 A HN 0.589 nan 8.150 nan 0.000 0.430 103 G N -0.811 107.977 108.800 -0.019 0.000 2.569 103 G HA2 0.569 4.529 3.960 0.000 0.000 0.249 103 G HA3 0.569 4.529 3.960 0.000 0.000 0.249 103 G C 1.149 176.034 174.900 -0.025 0.000 1.216 103 G CA 0.437 45.524 45.100 -0.022 0.000 0.845 103 G HN 1.959 nan 8.290 nan 0.000 0.568 104 A N 0.989 123.795 122.820 -0.024 0.000 2.093 104 A HA -0.046 4.274 4.320 0.000 0.000 0.222 104 A C 2.322 179.885 177.584 -0.034 0.000 1.162 104 A CA 1.956 53.978 52.037 -0.025 0.000 0.655 104 A CB -0.273 18.714 19.000 -0.022 0.000 0.805 104 A HN 0.515 nan 8.150 nan 0.000 0.461 105 V N -0.252 119.636 119.914 -0.044 0.000 2.403 105 V HA -0.042 4.078 4.120 0.000 0.000 0.239 105 V C -0.498 175.560 176.094 -0.060 0.000 1.041 105 V CA 1.710 63.974 62.300 -0.061 0.000 1.051 105 V CB -0.789 30.984 31.823 -0.084 0.000 0.704 105 V HN 0.339 nan 8.190 nan 0.000 0.472 106 P HA -0.162 nan 4.420 nan 0.000 0.219 106 P C 1.549 178.825 177.300 -0.039 0.000 1.146 106 P CA 1.295 64.366 63.100 -0.049 0.000 0.808 106 P CB -0.086 31.590 31.700 -0.039 0.000 0.779 107 R N 0.471 120.950 120.500 -0.034 0.000 2.061 107 R HA -0.093 4.247 4.340 0.000 0.000 0.230 107 R C 2.128 178.410 176.300 -0.029 0.000 1.140 107 R CA 1.837 57.921 56.100 -0.028 0.000 0.940 107 R CB -1.210 29.077 30.300 -0.023 0.000 0.839 107 R HN 0.019 nan 8.270 nan 0.000 0.429 108 A N 1.344 124.146 122.820 -0.031 0.000 1.927 108 A HA -0.202 4.118 4.320 0.000 0.000 0.220 108 A C 2.240 179.802 177.584 -0.036 0.000 1.185 108 A CA 1.955 53.974 52.037 -0.030 0.000 0.639 108 A CB -0.667 18.315 19.000 -0.031 0.000 0.820 108 A HN 0.471 nan 8.150 nan 0.000 0.451 109 I N -0.703 119.842 120.570 -0.043 0.000 2.133 109 I HA -0.239 3.931 4.170 0.000 0.000 0.238 109 I C 2.429 178.521 176.117 -0.041 0.000 1.074 109 I CA 1.207 62.479 61.300 -0.047 0.000 1.342 109 I CB -0.462 37.507 38.000 -0.053 0.000 1.053 109 I HN 0.284 nan 8.210 nan 0.000 0.404 110 L N 0.498 121.699 121.223 -0.037 0.000 2.043 110 L HA -0.265 4.075 4.340 0.000 0.000 0.212 110 L C 2.618 179.472 176.870 -0.026 0.000 1.075 110 L CA 1.621 56.443 54.840 -0.031 0.000 0.752 110 L CB -0.730 41.312 42.059 -0.028 0.000 0.891 110 L HN 0.333 nan 8.230 nan 0.000 0.432 111 E N 0.111 120.297 120.200 -0.024 0.000 2.017 111 E HA -0.215 4.135 4.350 0.000 0.000 0.193 111 E C 2.241 178.831 176.600 -0.018 0.000 0.997 111 E CA 1.086 57.476 56.400 -0.018 0.000 0.804 111 E CB -0.211 29.480 29.700 -0.015 0.000 0.757 111 E HN 0.465 nan 8.360 nan 0.000 0.448 112 L N 0.517 121.725 121.223 -0.025 0.000 2.353 112 L HA -0.079 4.261 4.340 0.000 0.000 0.220 112 L C 2.274 179.124 176.870 -0.033 0.000 1.133 112 L CA 0.569 55.391 54.840 -0.030 0.000 0.798 112 L CB -0.581 41.447 42.059 -0.052 0.000 0.922 112 L HN 0.116 nan 8.230 nan 0.000 0.445 113 A N -0.123 122.677 122.820 -0.033 0.000 2.235 113 A HA 0.239 4.559 4.320 0.000 0.000 0.208 113 A C 1.819 179.393 177.584 -0.016 0.000 1.172 113 A CA 0.815 52.834 52.037 -0.031 0.000 0.786 113 A CB -0.425 18.555 19.000 -0.034 0.000 0.804 113 A HN 0.533 nan 8.150 nan 0.000 0.479 114 G N -1.527 107.267 108.800 -0.010 0.000 2.143 114 G HA2 -0.202 3.758 3.960 0.000 0.000 0.249 114 G HA3 -0.202 3.758 3.960 0.000 0.000 0.249 114 G C 0.224 175.120 174.900 -0.007 0.000 0.981 114 G CA 0.219 45.318 45.100 -0.002 0.000 0.665 114 G HN 0.711 nan 8.290 nan 0.000 0.528 115 V N -0.281 119.625 119.914 -0.013 0.000 2.834 115 V HA 0.699 4.819 4.120 0.000 0.000 0.301 115 V C 1.319 177.406 176.094 -0.012 0.000 1.066 115 V CA 1.116 63.406 62.300 -0.016 0.000 1.052 115 V CB 1.660 33.470 31.823 -0.022 0.000 1.021 115 V HN 0.375 nan 8.190 nan 0.000 0.480 116 T N 0.606 115.153 114.554 -0.011 0.000 3.186 116 T HA 0.192 4.542 4.350 0.000 0.000 0.292 116 T C -0.288 174.407 174.700 -0.008 0.000 0.915 116 T CA 0.001 62.096 62.100 -0.008 0.000 0.902 116 T CB -0.082 68.783 68.868 -0.005 0.000 1.192 116 T HN 0.788 nan 8.240 nan 0.000 0.563 117 D N 1.899 122.293 120.400 -0.010 0.000 2.470 117 D HA 0.398 5.038 4.640 0.000 0.000 0.233 117 D C -0.868 175.426 176.300 -0.011 0.000 1.372 117 D CA -0.164 53.831 54.000 -0.009 0.000 0.994 117 D CB 1.596 42.392 40.800 -0.006 0.000 1.377 117 D HN 0.476 nan 8.370 nan 0.000 0.586 118 I N -0.975 119.589 120.570 -0.010 0.000 2.908 118 I HA 0.458 4.628 4.170 0.000 0.000 0.300 118 I C -1.114 174.999 176.117 -0.007 0.000 1.385 118 I CA -1.090 60.204 61.300 -0.010 0.000 1.004 118 I CB 2.405 40.396 38.000 -0.015 0.000 1.309 118 I HN -0.008 nan 8.210 nan 0.000 0.449 119 L N 2.529 123.749 121.223 -0.004 0.000 2.296 119 L HA 0.649 4.989 4.340 0.000 0.000 0.286 119 L C -0.162 176.706 176.870 -0.002 0.000 1.023 119 L CA -0.250 54.589 54.840 -0.002 0.000 0.812 119 L CB 1.877 43.937 42.059 0.001 0.000 1.223 119 L HN 0.677 nan 8.230 nan 0.000 0.421 120 T N 1.884 116.436 114.554 -0.004 0.000 2.907 120 T HA 0.659 5.009 4.350 0.000 0.000 0.290 120 T C -1.161 173.537 174.700 -0.003 0.000 1.066 120 T CA -0.643 61.454 62.100 -0.005 0.000 1.012 120 T CB 2.027 70.889 68.868 -0.010 0.000 1.184 120 T HN 0.316 nan 8.240 nan 0.000 0.522 121 K N 2.031 122.429 120.400 -0.002 0.000 2.592 121 K HA 0.233 4.553 4.320 0.000 0.000 0.265 121 K C -1.550 175.050 176.600 -0.001 0.000 1.006 121 K CA -0.235 56.052 56.287 -0.001 0.000 0.907 121 K CB 1.120 33.621 32.500 0.002 0.000 1.309 121 K HN 0.563 nan 8.250 nan 0.000 0.452 122 E N 4.325 124.523 120.200 -0.004 0.000 2.105 122 E HA 0.281 4.631 4.350 0.000 0.000 0.285 122 E C -0.435 176.166 176.600 0.001 0.000 1.055 122 E CA -0.291 56.107 56.400 -0.004 0.000 0.843 122 E CB 0.715 30.408 29.700 -0.012 0.000 1.067 122 E HN 0.363 nan 8.360 nan 0.000 0.398 123 L N 2.723 123.950 121.223 0.006 0.000 2.334 123 L HA 0.590 4.930 4.340 0.000 0.000 0.276 123 L C 0.776 177.653 176.870 0.012 0.000 1.014 123 L CA -0.368 54.477 54.840 0.008 0.000 0.815 123 L CB 1.591 43.656 42.059 0.010 0.000 1.268 123 L HN 0.843 nan 8.230 nan 0.000 0.428 124 G N 1.785 110.590 108.800 0.009 0.000 2.527 124 G HA2 -0.257 3.703 3.960 0.000 0.000 0.227 124 G HA3 -0.257 3.703 3.960 0.000 0.000 0.227 124 G C -0.138 174.767 174.900 0.009 0.000 1.291 124 G CA -0.108 44.999 45.100 0.011 0.000 0.904 124 G HN 0.709 nan 8.290 nan 0.000 0.577 125 S N 0.152 115.860 115.700 0.013 0.000 2.629 125 S HA 0.215 4.685 4.470 0.000 0.000 0.302 125 S C 1.335 175.938 174.600 0.005 0.000 1.244 125 S CA 0.675 58.881 58.200 0.010 0.000 1.098 125 S CB -0.021 63.189 63.200 0.017 0.000 0.858 125 S HN 0.614 nan 8.310 nan 0.000 0.502 126 R N 3.931 124.428 120.500 -0.005 0.000 3.192 126 R HA 0.116 4.456 4.340 0.000 0.000 0.264 126 R C 0.331 176.613 176.300 -0.029 0.000 1.464 126 R CA -0.214 55.876 56.100 -0.016 0.000 1.309 126 R CB -0.277 30.014 30.300 -0.015 0.000 1.283 126 R HN 0.564 nan 8.270 nan 0.000 0.584 127 N N 2.105 120.787 118.700 -0.029 0.000 2.420 127 N HA 0.017 4.757 4.740 0.000 0.000 0.262 127 N C -1.534 173.915 175.510 -0.101 0.000 1.144 127 N CA -1.575 51.443 53.050 -0.053 0.000 0.952 127 N CB 1.279 39.741 38.487 -0.041 0.000 1.081 127 N HN 0.014 nan 8.380 nan 0.000 0.480 128 P HA -0.244 nan 4.420 nan 0.000 0.218 128 P C 1.660 178.795 177.300 -0.276 0.000 1.165 128 P CA 1.494 64.497 63.100 -0.161 0.000 0.922 128 P CB 0.290 31.909 31.700 -0.134 0.000 0.794 129 I N -0.317 120.043 120.570 -0.350 0.000 2.163 129 I HA -0.254 3.916 4.170 0.000 0.000 0.243 129 I C 2.429 178.147 176.117 -0.666 0.000 1.085 129 I CA 1.692 62.628 61.300 -0.606 0.000 1.347 129 I CB -0.882 36.718 38.000 -0.668 0.000 1.044 129 I HN -0.013 nan 8.210 nan 0.000 0.408 130 N N 0.791 119.305 118.700 -0.310 0.000 2.188 130 N HA -0.113 4.627 4.740 0.000 0.000 0.184 130 N C 1.892 177.281 175.510 -0.201 0.000 1.018 130 N CA 1.132 54.113 53.050 -0.116 0.000 0.858 130 N CB -0.136 38.472 38.487 0.202 0.000 0.989 130 N HN 0.228 nan 8.380 nan 0.000 0.426 131 I N 1.894 122.363 120.570 -0.169 0.000 2.163 131 I HA -0.224 3.946 4.170 0.000 0.000 0.243 131 I C 2.383 178.371 176.117 -0.215 0.000 1.085 131 I CA 0.696 61.915 61.300 -0.135 0.000 1.347 131 I CB -1.433 36.504 38.000 -0.105 0.000 1.044 131 I HN 0.010 nan 8.210 nan 0.000 0.408 132 A N 0.473 123.100 122.820 -0.323 0.000 1.859 132 A HA -0.289 4.031 4.320 0.000 0.000 0.218 132 A C 2.334 179.741 177.584 -0.295 0.000 1.209 132 A CA 2.071 53.906 52.037 -0.336 0.000 0.639 132 A CB -1.528 17.180 19.000 -0.487 0.000 0.835 132 A HN 0.508 nan 8.150 nan 0.000 0.450 133 Y N -0.383 119.629 120.300 -0.479 0.000 2.315 133 Y HA -0.153 4.397 4.550 0.000 0.000 0.288 133 Y C 2.914 178.460 175.900 -0.590 0.000 1.154 133 Y CA 0.231 57.898 58.100 -0.721 0.000 1.229 133 Y CB -0.317 37.203 38.460 -1.566 0.000 0.980 133 Y HN 0.424 nan 8.280 nan 0.000 0.540 134 A N 0.435 123.083 122.820 -0.287 0.000 1.858 134 A HA -0.214 4.106 4.320 0.000 0.000 0.216 134 A C 2.249 179.810 177.584 -0.039 0.000 1.190 134 A CA 2.336 54.336 52.037 -0.062 0.000 0.617 134 A CB -1.265 17.738 19.000 0.005 0.000 0.827 134 A HN 0.385 nan 8.150 nan 0.000 0.443 135 T N 0.354 114.869 114.554 -0.064 0.000 2.652 135 T HA -0.209 4.141 4.350 0.000 0.000 0.267 135 T C 1.989 176.668 174.700 -0.035 0.000 1.039 135 T CA 1.824 63.898 62.100 -0.044 0.000 1.153 135 T CB -0.336 68.496 68.868 -0.059 0.000 0.863 135 T HN 0.283 nan 8.240 nan 0.000 0.428 136 M N 1.202 120.777 119.600 -0.042 0.000 2.073 136 M HA -0.094 4.386 4.480 0.000 0.000 0.258 136 M C 2.354 178.644 176.300 -0.017 0.000 1.070 136 M CA 1.503 56.786 55.300 -0.028 0.000 1.103 136 M CB -1.264 31.325 32.600 -0.020 0.000 1.321 136 M HN 0.163 nan 8.290 nan 0.000 0.405 137 E N 0.030 120.224 120.200 -0.010 0.000 2.110 137 E HA -0.094 4.256 4.350 0.000 0.000 0.193 137 E C 2.082 178.698 176.600 0.028 0.000 0.988 137 E CA 1.454 57.869 56.400 0.024 0.000 0.804 137 E CB -0.241 29.503 29.700 0.073 0.000 0.745 137 E HN 0.485 nan 8.360 nan 0.000 0.458 138 A N 1.099 123.932 122.820 0.021 0.000 1.865 138 A HA -0.168 4.152 4.320 0.000 0.000 0.217 138 A C 2.430 180.019 177.584 0.009 0.000 1.191 138 A CA 1.375 53.426 52.037 0.024 0.000 0.623 138 A CB -0.860 18.149 19.000 0.014 0.000 0.826 138 A HN 0.239 nan 8.150 nan 0.000 0.444 139 L N -1.065 120.152 121.223 -0.009 0.000 2.079 139 L HA -0.214 4.126 4.340 0.000 0.000 0.210 139 L C 2.845 179.708 176.870 -0.011 0.000 1.081 139 L CA 1.456 56.283 54.840 -0.022 0.000 0.752 139 L CB -0.527 41.515 42.059 -0.028 0.000 0.896 139 L HN 0.370 nan 8.230 nan 0.000 0.433 140 R N -0.062 120.438 120.500 -0.000 0.000 2.120 140 R HA -0.146 4.194 4.340 0.000 0.000 0.234 140 R C 2.006 178.319 176.300 0.021 0.000 1.123 140 R CA 1.101 57.206 56.100 0.007 0.000 0.975 140 R CB -0.182 30.123 30.300 0.009 0.000 0.866 140 R HN 0.561 nan 8.270 nan 0.000 0.446 141 Q N 0.365 120.186 119.800 0.035 0.000 2.403 141 Q HA 0.119 4.459 4.340 0.000 0.000 0.203 141 Q C 0.276 176.333 176.000 0.095 0.000 0.932 141 Q CA -0.002 55.837 55.803 0.060 0.000 0.945 141 Q CB 0.245 29.025 28.738 0.069 0.000 1.045 141 Q HN 0.290 nan 8.270 nan 0.000 0.511 142 L N 2.044 123.296 121.223 0.047 0.000 2.485 142 L HA 0.048 4.388 4.340 0.000 0.000 0.275 142 L C 0.316 177.225 176.870 0.065 0.000 1.207 142 L CA 0.418 55.254 54.840 -0.008 0.000 0.855 142 L CB 0.239 42.220 42.059 -0.130 0.000 1.114 142 L HN 0.051 nan 8.230 nan 0.000 0.485 143 R N 1.313 121.918 120.500 0.174 0.000 2.698 143 R HA 0.499 4.839 4.340 0.000 0.000 0.275 143 R C -0.893 175.486 176.300 0.131 0.000 1.001 143 R CA -0.754 55.432 56.100 0.144 0.000 0.896 143 R CB 2.061 32.454 30.300 0.156 0.000 1.218 143 R HN 0.485 nan 8.270 nan 0.000 0.462 144 T N 1.217 115.814 114.554 0.073 0.000 2.943 144 T HA 0.233 4.583 4.350 0.000 0.000 0.284 144 T C 1.355 176.090 174.700 0.058 0.000 1.015 144 T CA -0.717 61.418 62.100 0.059 0.000 1.042 144 T CB 2.014 70.900 68.868 0.029 0.000 1.055 144 T HN 0.427 nan 8.240 nan 0.000 0.500 145 K N 0.950 121.381 120.400 0.052 0.000 2.160 145 K HA -0.188 4.132 4.320 0.000 0.000 0.206 145 K C 2.177 178.793 176.600 0.027 0.000 1.047 145 K CA 1.407 57.717 56.287 0.038 0.000 0.930 145 K CB -0.345 32.173 32.500 0.030 0.000 0.720 145 K HN 0.657 nan 8.250 nan 0.000 0.450 146 A N 1.960 124.795 122.820 0.025 0.000 1.835 146 A HA -0.235 4.085 4.320 0.000 0.000 0.215 146 A C 1.700 179.296 177.584 0.020 0.000 1.199 146 A CA 2.053 54.101 52.037 0.019 0.000 0.615 146 A CB -0.808 18.202 19.000 0.017 0.000 0.838 146 A HN 0.432 nan 8.150 nan 0.000 0.444 147 D N -0.100 120.314 120.400 0.024 0.000 2.133 147 D HA -0.166 4.474 4.640 0.000 0.000 0.192 147 D C 2.087 178.401 176.300 0.023 0.000 1.001 147 D CA 1.957 55.971 54.000 0.024 0.000 0.844 147 D CB -0.594 40.225 40.800 0.032 0.000 0.944 147 D HN 0.259 nan 8.370 nan 0.000 0.447 148 V N 1.429 121.358 119.914 0.026 0.000 2.295 148 V HA -0.236 3.884 4.120 0.000 0.000 0.246 148 V C 2.586 178.687 176.094 0.012 0.000 1.049 148 V CA 1.937 64.248 62.300 0.018 0.000 1.024 148 V CB -0.657 31.176 31.823 0.017 0.000 0.648 148 V HN 0.226 nan 8.190 nan 0.000 0.447 149 E N 0.233 120.440 120.200 0.013 0.000 2.085 149 E HA -0.290 4.060 4.350 0.000 0.000 0.194 149 E C 2.510 179.115 176.600 0.009 0.000 0.994 149 E CA 1.234 57.640 56.400 0.010 0.000 0.801 149 E CB -0.125 29.582 29.700 0.010 0.000 0.743 149 E HN 0.296 nan 8.360 nan 0.000 0.453 150 R N 0.712 121.218 120.500 0.011 0.000 2.082 150 R HA -0.129 4.211 4.340 0.000 0.000 0.234 150 R C 2.519 178.824 176.300 0.008 0.000 1.136 150 R CA 1.356 57.461 56.100 0.010 0.000 0.935 150 R CB -0.920 29.387 30.300 0.011 0.000 0.842 150 R HN 0.351 nan 8.270 nan 0.000 0.430 151 L N 0.498 121.726 121.223 0.009 0.000 2.353 151 L HA -0.118 4.222 4.340 0.000 0.000 0.220 151 L C 1.125 177.997 176.870 0.005 0.000 1.133 151 L CA 1.129 55.973 54.840 0.007 0.000 0.798 151 L CB -0.160 41.904 42.059 0.008 0.000 0.922 151 L HN 0.103 nan 8.230 nan 0.000 0.445 152 R N -0.602 119.900 120.500 0.004 0.000 2.935 152 R HA 0.163 4.503 4.340 0.000 0.000 0.354 152 R C 0.584 176.885 176.300 0.003 0.000 1.206 152 R CA -0.283 55.819 56.100 0.003 0.000 1.082 152 R CB 0.446 30.747 30.300 0.001 0.000 1.431 152 R HN 0.131 nan 8.270 nan 0.000 0.582 153 K N 0.833 121.235 120.400 0.003 0.000 3.844 153 K HA 0.336 4.656 4.320 0.000 0.000 0.187 153 K C 0.943 177.544 176.600 0.003 0.000 1.145 153 K CA 0.639 56.928 56.287 0.003 0.000 1.712 153 K CB -0.393 32.109 32.500 0.004 0.000 2.385 153 K HN 0.300 nan 8.250 nan 0.000 0.570 154 G N 0.000 108.802 108.800 0.003 0.000 5.446 154 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 154 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 154 G CA 0.000 45.101 45.100 0.002 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925