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 3i8g_1_H 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 DATA SEQUENCE E 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 0.000 175.952 176.300 -0.580 0.000 2.045 5 D CA 0.000 53.784 54.000 -0.359 0.000 0.868 5 D CB 0.000 40.719 40.800 -0.135 0.000 0.688 6 F N 0.201 120.153 119.950 0.004 0.000 2.835 6 F HA 0.516 5.043 4.527 -0.000 0.000 0.373 6 F C 0.675 176.474 175.800 -0.002 0.000 1.209 6 F CA -1.155 56.846 58.000 0.001 0.000 1.082 6 F CB 0.417 39.418 39.000 0.003 0.000 1.472 6 F HN 0.315 nan 8.300 nan 0.000 0.519 7 E N 0.583 120.921 120.200 0.230 0.000 2.227 7 E HA 0.274 4.624 4.350 0.000 0.000 0.282 7 E C -1.387 175.266 176.600 0.088 0.000 1.015 7 E CA -0.306 56.161 56.400 0.112 0.000 0.823 7 E CB 0.763 30.509 29.700 0.076 0.000 1.081 7 E HN 0.512 nan 8.360 nan 0.000 0.396 8 E N 3.836 124.070 120.200 0.056 0.000 2.171 8 E HA 0.284 4.634 4.350 0.000 0.000 0.271 8 E C -0.855 175.753 176.600 0.012 0.000 0.916 8 E CA -0.726 55.693 56.400 0.031 0.000 0.774 8 E CB 1.860 31.576 29.700 0.027 0.000 1.128 8 E HN 0.215 nan 8.360 nan 0.000 0.403 9 K N 3.947 124.348 120.400 0.002 0.000 2.578 9 K HA 0.253 4.573 4.320 0.000 0.000 0.250 9 K C -0.911 175.686 176.600 -0.006 0.000 0.955 9 K CA -0.605 55.680 56.287 -0.002 0.000 0.825 9 K CB 1.241 33.738 32.500 -0.005 0.000 1.151 9 K HN 0.460 nan 8.250 nan 0.000 0.432 10 M N 7.464 127.063 119.600 -0.002 0.000 2.180 10 M HA 0.208 4.688 4.480 0.000 0.000 0.358 10 M C -0.556 175.749 176.300 0.008 0.000 1.233 10 M CA 0.112 55.415 55.300 0.004 0.000 1.114 10 M CB 0.708 33.310 32.600 0.004 0.000 1.594 10 M HN 0.889 nan 8.290 nan 0.000 0.467 11 I N 3.659 124.238 120.570 0.015 0.000 3.325 11 I HA 0.098 4.268 4.170 0.000 0.000 0.237 11 I C 0.741 176.878 176.117 0.034 0.000 1.068 11 I CA -0.063 61.245 61.300 0.014 0.000 1.511 11 I CB -0.006 37.994 38.000 0.000 0.000 1.409 11 I HN 0.561 nan 8.210 nan 0.000 0.464 12 L N 4.025 125.283 121.223 0.058 0.000 2.426 12 L HA 0.254 4.594 4.340 0.000 0.000 0.271 12 L C -0.683 176.249 176.870 0.104 0.000 1.169 12 L CA -0.137 54.757 54.840 0.089 0.000 0.836 12 L CB 0.995 43.138 42.059 0.139 0.000 1.112 12 L HN 0.209 nan 8.230 nan 0.000 0.465 13 I N 3.219 123.850 120.570 0.101 0.000 2.607 13 I HA 0.638 4.808 4.170 0.000 0.000 0.290 13 I C -1.209 174.981 176.117 0.123 0.000 1.129 13 I CA -0.676 60.692 61.300 0.113 0.000 1.042 13 I CB 1.926 39.974 38.000 0.081 0.000 1.242 13 I HN 0.816 nan 8.210 nan 0.000 0.421 14 R N 4.357 124.953 120.500 0.160 0.000 2.725 14 R HA 0.525 4.865 4.340 0.000 0.000 0.254 14 R C -1.949 174.360 176.300 0.016 0.000 1.076 14 R CA -0.941 55.217 56.100 0.097 0.000 0.940 14 R CB 1.558 31.915 30.300 0.094 0.000 1.260 14 R HN 0.838 nan 8.270 nan 0.000 0.466 15 R N 2.230 122.641 120.500 -0.148 0.000 2.288 15 R HA 0.284 4.624 4.340 0.000 0.000 0.326 15 R C -1.065 175.092 176.300 -0.238 0.000 0.959 15 R CA -0.266 55.524 56.100 -0.516 0.000 0.834 15 R CB 1.583 31.447 30.300 -0.728 0.000 1.157 15 R HN 0.823 nan 8.270 nan 0.000 0.470 16 T N 1.551 116.011 114.554 -0.156 0.000 2.749 16 T HA 0.603 4.953 4.350 0.000 0.000 0.287 16 T C 0.272 175.010 174.700 0.063 0.000 0.970 16 T CA -0.693 61.402 62.100 -0.008 0.000 0.980 16 T CB 1.593 70.475 68.868 0.024 0.000 0.924 16 T HN 0.570 nan 8.240 nan 0.000 0.456 17 A N 3.970 126.860 122.820 0.116 0.000 2.313 17 A HA 0.717 5.037 4.320 0.000 0.000 0.261 17 A C 0.574 178.121 177.584 -0.062 0.000 1.090 17 A CA -0.829 51.228 52.037 0.033 0.000 0.807 17 A CB 0.565 19.581 19.000 0.026 0.000 1.055 17 A HN 1.018 nan 8.150 nan 0.000 0.492 18 R N -0.327 120.076 120.500 -0.161 0.000 3.029 18 R HA 0.778 5.118 4.340 0.000 0.000 0.239 18 R C -1.721 174.492 176.300 -0.145 0.000 1.351 18 R CA -0.839 55.193 56.100 -0.113 0.000 1.052 18 R CB 1.387 31.626 30.300 -0.102 0.000 1.354 18 R HN 0.655 nan 8.270 nan 0.000 0.499 19 M N 1.749 121.287 119.600 -0.104 0.000 2.238 19 M HA 0.327 4.807 4.480 0.000 0.000 0.278 19 M C -1.890 174.364 176.300 -0.076 0.000 1.040 19 M CA -0.253 54.987 55.300 -0.099 0.000 0.969 19 M CB 1.973 34.531 32.600 -0.069 0.000 1.694 19 M HN 0.457 nan 8.290 nan 0.000 0.472 20 Q N 2.651 122.402 119.800 -0.081 0.000 2.391 20 Q HA 0.765 5.105 4.340 0.000 0.000 0.279 20 Q C -1.117 174.851 176.000 -0.053 0.000 1.028 20 Q CA -0.350 55.418 55.803 -0.058 0.000 0.836 20 Q CB 2.485 31.191 28.738 -0.054 0.000 1.414 20 Q HN 1.002 nan 8.270 nan 0.000 0.397 21 A N 0.776 123.574 122.820 -0.037 0.000 2.616 21 A HA 0.245 4.565 4.320 0.000 0.000 0.242 21 A C 1.198 178.763 177.584 -0.032 0.000 0.987 21 A CA 1.959 53.979 52.037 -0.030 0.000 0.800 21 A CB -0.778 18.210 19.000 -0.021 0.000 0.883 21 A HN 1.575 nan 8.150 nan 0.000 0.496 22 G N 0.829 109.612 108.800 -0.028 0.000 2.195 22 G HA2 0.367 4.327 3.960 0.000 0.000 0.224 22 G HA3 0.367 4.327 3.960 0.000 0.000 0.224 22 G C 1.354 176.234 174.900 -0.035 0.000 0.990 22 G CA 0.699 45.784 45.100 -0.026 0.000 0.639 22 G HN 3.217 nan 8.290 nan 0.000 0.514 23 G N -0.408 108.360 108.800 -0.053 0.000 2.280 23 G HA2 0.494 4.454 3.960 0.000 0.000 0.277 23 G HA3 0.494 4.454 3.960 0.000 0.000 0.277 23 G C -0.337 174.481 174.900 -0.137 0.000 1.288 23 G CA 0.422 45.479 45.100 -0.071 0.000 1.075 23 G HN 1.409 nan 8.290 nan 0.000 0.480 24 R N -0.197 120.167 120.500 -0.227 0.000 2.758 24 R HA 0.888 5.228 4.340 0.000 0.000 0.265 24 R C -0.526 175.348 176.300 -0.710 0.000 1.016 24 R CA -0.858 54.993 56.100 -0.415 0.000 1.040 24 R CB 2.007 32.047 30.300 -0.433 0.000 1.152 24 R HN 0.715 nan 8.270 nan 0.000 0.503 25 R N 0.971 121.024 120.500 -0.744 0.000 2.628 25 R HA 0.458 4.798 4.340 0.000 0.000 0.288 25 R C -1.593 174.347 176.300 -0.601 0.000 0.980 25 R CA -0.519 55.199 56.100 -0.637 0.000 0.891 25 R CB 1.389 31.552 30.300 -0.228 0.000 1.188 25 R HN 0.550 nan 8.270 nan 0.000 0.450 26 F N 1.209 121.136 119.950 -0.038 0.000 2.551 26 F HA 0.631 5.158 4.527 0.000 0.000 0.316 26 F C 0.423 176.170 175.800 -0.088 0.000 1.089 26 F CA -1.215 56.717 58.000 -0.113 0.000 0.915 26 F CB 1.078 39.930 39.000 -0.247 0.000 1.186 26 F HN 0.239 nan 8.300 nan 0.000 0.456 27 R N 0.506 121.065 120.500 0.098 0.000 2.603 27 R HA 0.744 5.084 4.340 0.000 0.000 0.231 27 R C -1.540 174.749 176.300 -0.018 0.000 1.263 27 R CA -0.837 55.342 56.100 0.131 0.000 1.102 27 R CB 0.835 31.192 30.300 0.094 0.000 1.527 27 R HN 0.576 nan 8.270 nan 0.000 0.554 28 F N -1.329 118.649 119.950 0.046 0.000 2.578 28 F HA 0.425 4.952 4.527 0.000 0.000 0.311 28 F C 0.323 176.119 175.800 -0.007 0.000 1.094 28 F CA -0.617 57.398 58.000 0.025 0.000 0.923 28 F CB 2.345 41.346 39.000 0.002 0.000 1.230 28 F HN 0.499 nan 8.300 nan 0.000 0.450 29 G N 1.106 110.027 108.800 0.201 0.000 2.372 29 G HA2 0.692 4.652 3.960 0.000 0.000 0.323 29 G HA3 0.692 4.652 3.960 0.000 0.000 0.323 29 G C -1.645 173.353 174.900 0.164 0.000 1.152 29 G CA -0.776 44.411 45.100 0.145 0.000 0.906 29 G HN 0.889 nan 8.290 nan 0.000 0.460 30 A N 2.793 125.654 122.820 0.068 0.000 2.476 30 A HA 0.595 4.915 4.320 0.000 0.000 0.280 30 A C -0.996 176.668 177.584 0.133 0.000 1.081 30 A CA -0.464 51.631 52.037 0.096 0.000 0.753 30 A CB 1.013 20.031 19.000 0.030 0.000 1.248 30 A HN 0.875 nan 8.150 nan 0.000 0.424 31 L N 3.851 125.211 121.223 0.228 0.000 2.295 31 L HA 0.829 5.169 4.340 0.000 0.000 0.285 31 L C -1.011 175.912 176.870 0.087 0.000 1.035 31 L CA -0.524 54.459 54.840 0.237 0.000 0.806 31 L CB 1.417 43.606 42.059 0.216 0.000 1.214 31 L HN 0.492 nan 8.230 nan 0.000 0.426 32 V N 4.224 124.167 119.914 0.049 0.000 3.141 32 V HA 0.571 4.691 4.120 0.000 0.000 0.312 32 V C -0.668 175.411 176.094 -0.025 0.000 1.157 32 V CA -0.710 61.594 62.300 0.007 0.000 1.041 32 V CB 2.375 34.200 31.823 0.004 0.000 1.071 32 V HN 0.496 nan 8.190 nan 0.000 0.441 33 V N 0.748 120.642 119.914 -0.033 0.000 2.604 33 V HA 0.653 4.773 4.120 0.000 0.000 0.305 33 V C -0.650 175.410 176.094 -0.056 0.000 1.043 33 V CA -0.709 61.557 62.300 -0.056 0.000 0.888 33 V CB 1.781 33.571 31.823 -0.055 0.000 0.995 33 V HN 0.528 nan 8.190 nan 0.000 0.429 34 V N 3.173 123.026 119.914 -0.102 0.000 2.349 34 V HA 0.895 5.015 4.120 0.000 0.000 0.284 34 V C 0.439 176.378 176.094 -0.258 0.000 1.014 34 V CA 0.212 62.419 62.300 -0.155 0.000 0.826 34 V CB 1.368 33.062 31.823 -0.216 0.000 1.009 34 V HN 1.152 nan 8.190 nan 0.000 0.431 35 G N 2.910 111.628 108.800 -0.136 0.000 2.690 35 G HA2 0.584 4.544 3.960 0.000 0.000 0.293 35 G HA3 0.584 4.544 3.960 0.000 0.000 0.293 35 G C -0.642 174.319 174.900 0.101 0.000 1.399 35 G CA -0.338 44.701 45.100 -0.102 0.000 0.890 35 G HN 0.673 nan 8.290 nan 0.000 0.485 36 D N -1.305 119.193 120.400 0.164 0.000 2.440 36 D HA 0.105 4.745 4.640 0.000 0.000 0.216 36 D C 1.207 177.572 176.300 0.108 0.000 1.150 36 D CA -0.546 53.592 54.000 0.229 0.000 0.832 36 D CB 0.246 41.262 40.800 0.359 0.000 0.992 36 D HN 0.525 nan 8.370 nan 0.000 0.502 37 R N -0.731 119.807 120.500 0.064 0.000 4.024 37 R HA -0.242 4.098 4.340 0.000 0.000 0.391 37 R C 0.843 177.165 176.300 0.035 0.000 1.157 37 R CA 1.467 57.589 56.100 0.037 0.000 1.215 37 R CB -1.567 28.753 30.300 0.033 0.000 1.738 37 R HN 0.313 nan 8.270 nan 0.000 0.566 38 Q N -0.646 119.185 119.800 0.051 0.000 2.250 38 Q HA 0.102 4.442 4.340 0.000 0.000 0.200 38 Q C 1.354 177.373 176.000 0.031 0.000 0.941 38 Q CA 1.642 57.471 55.803 0.043 0.000 0.872 38 Q CB 0.795 29.569 28.738 0.059 0.000 0.965 38 Q HN 0.596 nan 8.270 nan 0.000 0.480 39 G N 0.603 109.420 108.800 0.028 0.000 2.500 39 G HA2 -0.026 3.934 3.960 0.000 0.000 0.227 39 G HA3 -0.026 3.934 3.960 0.000 0.000 0.227 39 G C -0.566 174.338 174.900 0.008 0.000 1.157 39 G CA -0.811 44.297 45.100 0.012 0.000 0.945 39 G HN 0.023 nan 8.290 nan 0.000 0.518 40 R N -0.223 120.276 120.500 -0.001 0.000 2.510 40 R HA 0.624 4.964 4.340 0.000 0.000 0.287 40 R C -0.903 175.329 176.300 -0.113 0.000 1.084 40 R CA -0.697 55.379 56.100 -0.039 0.000 0.934 40 R CB 2.752 33.053 30.300 0.002 0.000 1.201 40 R HN 0.160 nan 8.270 nan 0.000 0.431 41 V N 0.380 120.215 119.914 -0.131 0.000 2.876 41 V HA 0.852 4.972 4.120 0.000 0.000 0.312 41 V C 0.085 176.070 176.094 -0.182 0.000 1.085 41 V CA -1.037 61.167 62.300 -0.160 0.000 0.945 41 V CB 2.305 34.066 31.823 -0.103 0.000 1.017 41 V HN 0.897 nan 8.190 nan 0.000 0.428 42 G N 2.054 110.730 108.800 -0.207 0.000 2.707 42 G HA2 0.652 4.612 3.960 0.000 0.000 0.299 42 G HA3 0.652 4.612 3.960 0.000 0.000 0.299 42 G C -1.935 172.892 174.900 -0.122 0.000 1.442 42 G CA -0.549 44.451 45.100 -0.166 0.000 1.009 42 G HN 0.628 nan 8.290 nan 0.000 0.515 43 L N 2.432 123.596 121.223 -0.099 0.000 2.322 43 L HA 0.910 5.250 4.340 0.000 0.000 0.281 43 L C 0.225 177.066 176.870 -0.049 0.000 1.014 43 L CA -0.357 54.409 54.840 -0.124 0.000 0.815 43 L CB 1.901 43.811 42.059 -0.247 0.000 1.247 43 L HN 0.682 nan 8.230 nan 0.000 0.421 44 G N 3.422 112.223 108.800 0.001 0.000 2.701 44 G HA2 0.437 4.397 3.960 0.000 0.000 0.300 44 G HA3 0.437 4.397 3.960 0.000 0.000 0.300 44 G C -1.993 173.018 174.900 0.185 0.000 1.410 44 G CA -0.442 44.735 45.100 0.128 0.000 1.014 44 G HN 0.400 nan 8.290 nan 0.000 0.509 45 F N 3.130 123.122 119.950 0.070 0.000 2.313 45 F HA 0.651 5.178 4.527 -0.000 0.000 0.369 45 F C 0.505 176.349 175.800 0.073 0.000 1.109 45 F CA -1.545 56.501 58.000 0.077 0.000 1.132 45 F CB 1.026 40.128 39.000 0.170 0.000 1.291 45 F HN 0.511 nan 8.300 nan 0.000 0.496 46 G N 6.363 115.027 108.800 -0.227 0.000 2.325 46 G HA2 0.515 4.475 3.960 0.000 0.000 0.298 46 G HA3 0.515 4.475 3.960 0.000 0.000 0.298 46 G C -1.371 173.274 174.900 -0.425 0.000 1.134 46 G CA -0.773 44.214 45.100 -0.189 0.000 0.876 46 G HN 0.703 nan 8.290 nan 0.000 0.452 47 K N 0.761 120.968 120.400 -0.322 0.000 2.501 47 K HA 0.836 5.156 4.320 0.000 0.000 0.252 47 K C -0.924 175.651 176.600 -0.040 0.000 0.934 47 K CA -0.939 55.204 56.287 -0.239 0.000 0.797 47 K CB 2.498 34.770 32.500 -0.380 0.000 1.270 47 K HN 0.867 nan 8.250 nan 0.000 0.431 48 A N 1.932 124.777 122.820 0.041 0.000 2.515 48 A HA 0.494 4.814 4.320 0.000 0.000 0.292 48 A C -2.546 175.134 177.584 0.160 0.000 1.065 48 A CA -1.073 51.012 52.037 0.081 0.000 0.641 48 A CB 0.749 19.782 19.000 0.056 0.000 1.306 48 A HN 0.551 nan 8.150 nan 0.000 0.441 49 P HA -0.013 nan 4.420 nan 0.000 0.227 49 P C 0.104 177.545 177.300 0.235 0.000 1.145 49 P CA 1.620 64.848 63.100 0.214 0.000 0.769 49 P CB 0.288 32.068 31.700 0.134 0.000 0.769 50 E N -2.305 117.942 120.200 0.079 0.000 2.375 50 E HA 0.201 4.551 4.350 0.000 0.000 0.280 50 E C 0.880 177.272 176.600 -0.347 0.000 0.972 50 E CA -0.551 55.706 56.400 -0.239 0.000 0.782 50 E CB 1.194 30.796 29.700 -0.163 0.000 1.229 50 E HN -0.377 nan 8.360 nan 0.000 0.439 51 V N 3.167 122.667 119.914 -0.691 0.000 2.225 51 V HA -0.262 3.858 4.120 0.000 0.000 0.252 51 V C -1.112 174.860 176.094 -0.204 0.000 1.055 51 V CA 2.416 64.464 62.300 -0.420 0.000 1.032 51 V CB -1.736 29.841 31.823 -0.410 0.000 0.655 51 V HN 0.679 nan 8.190 nan 0.000 0.458 52 P HA -0.188 nan 4.420 nan 0.000 0.211 52 P C 2.064 179.300 177.300 -0.107 0.000 1.181 52 P CA 1.659 64.687 63.100 -0.120 0.000 0.929 52 P CB -0.214 31.424 31.700 -0.105 0.000 0.789 53 L N -1.346 119.820 121.223 -0.095 0.000 2.064 53 L HA -0.317 4.023 4.340 0.000 0.000 0.216 53 L C 2.469 179.289 176.870 -0.083 0.000 1.077 53 L CA 2.041 56.837 54.840 -0.074 0.000 0.766 53 L CB -1.232 40.802 42.059 -0.041 0.000 0.890 53 L HN -0.003 nan 8.230 nan 0.000 0.435 54 A N -0.527 122.251 122.820 -0.071 0.000 1.845 54 A HA -0.159 4.161 4.320 0.000 0.000 0.215 54 A C 2.285 179.823 177.584 -0.076 0.000 1.195 54 A CA 1.917 53.923 52.037 -0.052 0.000 0.616 54 A CB -0.952 18.041 19.000 -0.013 0.000 0.832 54 A HN 0.184 nan 8.150 nan 0.000 0.443 55 V N 0.017 119.884 119.914 -0.079 0.000 2.252 55 V HA -0.330 3.790 4.120 0.000 0.000 0.249 55 V C 2.779 178.801 176.094 -0.120 0.000 1.056 55 V CA 2.273 64.528 62.300 -0.075 0.000 1.022 55 V CB -0.946 30.836 31.823 -0.069 0.000 0.641 55 V HN 0.553 nan 8.190 nan 0.000 0.445 56 Q N 0.068 119.772 119.800 -0.161 0.000 2.096 56 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 56 Q C 2.362 178.086 176.000 -0.459 0.000 0.982 56 Q CA 1.745 57.387 55.803 -0.268 0.000 0.850 56 Q CB -0.348 28.247 28.738 -0.238 0.000 0.901 56 Q HN 0.635 nan 8.270 nan 0.000 0.422 57 K N -0.092 120.096 120.400 -0.354 0.000 2.044 57 K HA -0.160 4.160 4.320 0.000 0.000 0.210 57 K C 2.042 178.481 176.600 -0.267 0.000 1.049 57 K CA 1.245 57.302 56.287 -0.384 0.000 0.927 57 K CB -0.252 32.212 32.500 -0.060 0.000 0.713 57 K HN 0.181 nan 8.250 nan 0.000 0.443 58 A N 1.510 124.293 122.820 -0.060 0.000 1.927 58 A HA -0.199 4.121 4.320 0.000 0.000 0.220 58 A C 2.304 179.888 177.584 -0.001 0.000 1.185 58 A CA 2.243 54.325 52.037 0.075 0.000 0.639 58 A CB -1.423 17.588 19.000 0.018 0.000 0.820 58 A HN 0.478 nan 8.150 nan 0.000 0.451 59 G N -0.810 107.881 108.800 -0.181 0.000 2.806 59 G HA2 -0.287 3.673 3.960 0.000 0.000 0.214 59 G HA3 -0.287 3.673 3.960 0.000 0.000 0.214 59 G C 1.293 176.133 174.900 -0.100 0.000 1.331 59 G CA 1.472 46.466 45.100 -0.177 0.000 0.807 59 G HN 0.507 nan 8.290 nan 0.000 0.644 60 Y N 0.596 120.806 120.300 -0.149 0.000 2.029 60 Y HA -0.275 4.275 4.550 -0.000 0.000 0.269 60 Y C 2.762 178.612 175.900 -0.084 0.000 1.201 60 Y CA 1.357 59.354 58.100 -0.172 0.000 1.115 60 Y CB -1.647 36.611 38.460 -0.337 0.000 0.945 60 Y HN 0.330 nan 8.280 nan 0.000 0.497 61 Y N -0.606 119.794 120.300 0.166 0.000 2.070 61 Y HA -0.227 4.323 4.550 -0.000 0.000 0.280 61 Y C 2.723 178.663 175.900 0.067 0.000 1.148 61 Y CA 0.694 58.859 58.100 0.108 0.000 1.125 61 Y CB -1.542 36.968 38.460 0.083 0.000 0.975 61 Y HN 0.120 nan 8.280 nan 0.000 0.492 62 A N 0.602 123.543 122.820 0.201 0.000 1.896 62 A HA -0.311 4.009 4.320 0.000 0.000 0.220 62 A C 2.314 179.915 177.584 0.028 0.000 1.206 62 A CA 2.607 54.692 52.037 0.080 0.000 0.647 62 A CB -0.835 18.184 19.000 0.031 0.000 0.828 62 A HN 0.502 nan 8.150 nan 0.000 0.455 63 R N -1.571 118.961 120.500 0.054 0.000 2.148 63 R HA -0.005 4.335 4.340 0.000 0.000 0.223 63 R C 2.435 178.776 176.300 0.068 0.000 1.088 63 R CA 1.097 57.224 56.100 0.045 0.000 0.985 63 R CB -0.212 30.193 30.300 0.175 0.000 0.880 63 R HN 0.561 nan 8.270 nan 0.000 0.451 64 R N 0.945 121.511 120.500 0.110 0.000 2.115 64 R HA -0.056 4.284 4.340 0.000 0.000 0.230 64 R C 0.252 176.603 176.300 0.084 0.000 1.111 64 R CA 0.777 56.945 56.100 0.113 0.000 0.976 64 R CB -0.021 30.377 30.300 0.164 0.000 0.870 64 R HN 0.010 nan 8.270 nan 0.000 0.445 65 N N 0.180 118.924 118.700 0.073 0.000 2.434 65 N HA 0.205 4.945 4.740 0.000 0.000 0.272 65 N C -1.246 174.252 175.510 -0.020 0.000 1.040 65 N CA -0.116 52.959 53.050 0.042 0.000 0.956 65 N CB 0.889 39.410 38.487 0.057 0.000 1.108 65 N HN -0.073 nan 8.380 nan 0.000 0.481 66 M N 2.907 122.494 119.600 -0.022 0.000 2.603 66 M HA 0.557 5.037 4.480 0.000 0.000 0.275 66 M C -1.968 174.311 176.300 -0.035 0.000 1.226 66 M CA -0.876 54.389 55.300 -0.059 0.000 0.870 66 M CB 1.921 34.485 32.600 -0.059 0.000 1.716 66 M HN 0.216 nan 8.290 nan 0.000 0.482 67 V N 2.063 121.949 119.914 -0.047 0.000 2.969 67 V HA 0.593 4.713 4.120 0.000 0.000 0.304 67 V C -1.514 174.567 176.094 -0.022 0.000 1.192 67 V CA -0.569 61.716 62.300 -0.025 0.000 0.962 67 V CB 2.329 34.137 31.823 -0.025 0.000 1.045 67 V HN 0.937 nan 8.190 nan 0.000 0.428 68 E N 4.938 125.133 120.200 -0.007 0.000 2.392 68 E HA 0.441 4.791 4.350 0.000 0.000 0.264 68 E C -0.983 175.612 176.600 -0.008 0.000 1.024 68 E CA -0.391 56.007 56.400 -0.003 0.000 0.903 68 E CB 1.477 31.178 29.700 0.001 0.000 0.963 68 E HN 0.439 nan 8.360 nan 0.000 0.432 69 V N 4.872 124.781 119.914 -0.009 0.000 2.313 69 V HA 0.235 4.355 4.120 0.000 0.000 0.262 69 V C -2.115 173.972 176.094 -0.013 0.000 1.011 69 V CA -1.644 60.650 62.300 -0.011 0.000 0.858 69 V CB 0.590 32.405 31.823 -0.014 0.000 1.104 69 V HN 0.786 nan 8.190 nan 0.000 0.456 70 P HA 0.077 nan 4.420 nan 0.000 0.260 70 P C -0.767 176.515 177.300 -0.030 0.000 1.172 70 P CA 0.555 63.638 63.100 -0.028 0.000 0.760 70 P CB 1.054 32.726 31.700 -0.047 0.000 0.773 71 L N 3.125 124.335 121.223 -0.022 0.000 2.381 71 L HA 0.362 4.702 4.340 0.000 0.000 0.268 71 L C 0.434 177.292 176.870 -0.019 0.000 0.997 71 L CA -0.834 53.995 54.840 -0.018 0.000 0.818 71 L CB 2.143 44.197 42.059 -0.008 0.000 1.310 71 L HN 0.149 nan 8.230 nan 0.000 0.416 72 Q N 3.203 122.993 119.800 -0.017 0.000 2.815 72 Q HA 0.304 4.644 4.340 0.000 0.000 0.329 72 Q C -0.747 175.248 176.000 -0.007 0.000 1.037 72 Q CA -0.096 55.698 55.803 -0.015 0.000 1.002 72 Q CB 0.138 28.865 28.738 -0.018 0.000 1.274 72 Q HN 0.543 nan 8.270 nan 0.000 0.452 73 N N 0.459 119.156 118.700 -0.005 0.000 2.861 73 N HA -0.171 4.569 4.740 0.000 0.000 0.247 73 N C 0.383 175.893 175.510 -0.000 0.000 1.117 73 N CA 1.004 54.053 53.050 -0.002 0.000 0.703 73 N CB -1.286 37.200 38.487 -0.001 0.000 1.052 73 N HN 0.726 nan 8.380 nan 0.000 0.555 74 G N -2.328 106.472 108.800 -0.001 0.000 2.144 74 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 74 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 74 G C 0.185 175.085 174.900 0.001 0.000 0.988 74 G CA 1.190 46.290 45.100 0.001 0.000 0.659 74 G HN 0.790 nan 8.290 nan 0.000 0.522 75 T N -1.080 113.474 114.554 0.001 0.000 2.538 75 T HA 0.799 5.149 4.350 0.000 0.000 0.237 75 T C -0.561 174.140 174.700 0.002 0.000 0.818 75 T CA -0.047 62.056 62.100 0.004 0.000 1.193 75 T CB 1.044 69.917 68.868 0.008 0.000 1.497 75 T HN 0.487 nan 8.240 nan 0.000 0.503 76 I N 2.066 122.642 120.570 0.010 0.000 2.689 76 I HA 0.381 4.551 4.170 0.000 0.000 0.299 76 I C -1.506 174.602 176.117 -0.015 0.000 1.059 76 I CA -2.585 58.719 61.300 0.006 0.000 1.055 76 I CB 2.857 40.887 38.000 0.050 0.000 1.243 76 I HN 0.495 nan 8.210 nan 0.000 0.425 77 P HA -0.145 nan 4.420 nan 0.000 0.222 77 P C -0.192 177.037 177.300 -0.119 0.000 1.142 77 P CA 1.763 64.753 63.100 -0.183 0.000 0.788 77 P CB -0.107 31.384 31.700 -0.348 0.000 0.767 78 H N -2.863 116.209 119.070 0.002 0.000 3.160 78 H HA 0.470 5.026 4.556 0.000 0.000 0.262 78 H C -1.408 173.921 175.328 0.002 0.000 1.554 78 H CA -1.119 54.930 56.048 0.002 0.000 1.202 78 H CB 0.085 29.849 29.762 0.003 0.000 1.910 78 H HN -0.204 nan 8.280 nan 0.000 0.750 79 E N 1.233 121.498 120.200 0.109 0.000 2.266 79 E HA 0.582 4.932 4.350 0.000 0.000 0.268 79 E C -0.986 175.514 176.600 -0.168 0.000 0.879 79 E CA -0.902 55.497 56.400 -0.002 0.000 0.762 79 E CB 2.795 32.494 29.700 -0.001 0.000 1.199 79 E HN 0.738 nan 8.360 nan 0.000 0.422 80 I N -2.415 118.092 120.570 -0.104 0.000 2.775 80 I HA 0.566 4.736 4.170 0.000 0.000 0.295 80 I C -1.284 174.803 176.117 -0.051 0.000 1.287 80 I CA -1.015 60.208 61.300 -0.129 0.000 1.029 80 I CB 2.397 40.299 38.000 -0.164 0.000 1.282 80 I HN 0.575 nan 8.210 nan 0.000 0.426 81 E N 4.899 125.073 120.200 -0.043 0.000 2.183 81 E HA 0.812 5.162 4.350 0.000 0.000 0.271 81 E C -1.614 174.985 176.600 -0.001 0.000 0.919 81 E CA -0.985 55.406 56.400 -0.015 0.000 0.781 81 E CB 2.543 32.235 29.700 -0.013 0.000 1.140 81 E HN 0.518 nan 8.360 nan 0.000 0.402 82 V N 2.498 122.423 119.914 0.018 0.000 2.709 82 V HA 0.264 4.384 4.120 0.000 0.000 0.308 82 V C -0.861 175.272 176.094 0.064 0.000 1.062 82 V CA -0.908 61.416 62.300 0.041 0.000 0.901 82 V CB 1.964 33.818 31.823 0.051 0.000 1.003 82 V HN 0.780 nan 8.190 nan 0.000 0.425 83 E N 3.557 123.800 120.200 0.072 0.000 2.101 83 E HA 0.340 4.690 4.350 0.000 0.000 0.260 83 E C -1.315 175.357 176.600 0.120 0.000 0.897 83 E CA -0.369 56.077 56.400 0.076 0.000 0.744 83 E CB 1.460 31.178 29.700 0.030 0.000 1.140 83 E HN 0.513 nan 8.360 nan 0.000 0.419 84 F N 3.490 123.442 119.950 0.003 0.000 2.375 84 F HA 0.408 4.935 4.527 0.000 0.000 0.362 84 F C 1.148 176.945 175.800 -0.006 0.000 1.129 84 F CA 0.468 58.470 58.000 0.004 0.000 1.154 84 F CB 0.048 39.064 39.000 0.026 0.000 1.205 84 F HN 0.662 nan 8.300 nan 0.000 0.513 85 G N 4.498 113.047 108.800 -0.420 0.000 2.601 85 G HA2 -0.320 3.640 3.960 0.000 0.000 0.306 85 G HA3 -0.320 3.640 3.960 0.000 0.000 0.306 85 G C 0.731 175.545 174.900 -0.142 0.000 1.172 85 G CA 0.401 45.293 45.100 -0.347 0.000 0.966 85 G HN 1.510 nan 8.290 nan 0.000 0.542 86 A N -0.375 122.391 122.820 -0.091 0.000 2.470 86 A HA 0.701 5.021 4.320 0.000 0.000 0.251 86 A C 0.836 178.422 177.584 0.003 0.000 1.245 86 A CA 1.433 53.447 52.037 -0.038 0.000 0.932 86 A CB 0.291 19.268 19.000 -0.038 0.000 1.037 86 A HN 1.264 nan 8.150 nan 0.000 0.522 87 S N 0.771 116.495 115.700 0.040 0.000 2.433 87 S HA 0.483 4.953 4.470 0.000 0.000 0.310 87 S C -0.350 174.306 174.600 0.094 0.000 1.097 87 S CA -0.539 57.711 58.200 0.083 0.000 1.103 87 S CB 1.251 64.542 63.200 0.152 0.000 0.992 87 S HN 0.477 nan 8.310 nan 0.000 0.469 88 K N 3.451 123.887 120.400 0.059 0.000 2.324 88 K HA 0.671 4.991 4.320 0.000 0.000 0.253 88 K C -1.437 175.185 176.600 0.037 0.000 0.932 88 K CA -0.670 55.647 56.287 0.050 0.000 0.799 88 K CB 1.321 33.838 32.500 0.029 0.000 1.154 88 K HN 0.663 nan 8.250 nan 0.000 0.425 89 I N 3.798 124.388 120.570 0.034 0.000 2.689 89 I HA 0.429 4.599 4.170 0.000 0.000 0.299 89 I C -1.496 174.627 176.117 0.011 0.000 1.059 89 I CA -1.063 60.249 61.300 0.019 0.000 1.055 89 I CB 2.122 40.131 38.000 0.015 0.000 1.243 89 I HN 0.387 nan 8.210 nan 0.000 0.425 90 V N 7.225 127.142 119.914 0.005 0.000 2.487 90 V HA 0.466 4.586 4.120 0.000 0.000 0.298 90 V C -0.758 175.336 176.094 0.001 0.000 1.028 90 V CA -0.632 61.668 62.300 0.000 0.000 0.860 90 V CB 1.403 33.225 31.823 -0.001 0.000 0.991 90 V HN 0.392 nan 8.190 nan 0.000 0.427 91 L N 4.828 126.051 121.223 0.001 0.000 2.319 91 L HA 0.599 4.939 4.340 0.000 0.000 0.281 91 L C -0.161 176.717 176.870 0.013 0.000 1.005 91 L CA -0.116 54.730 54.840 0.010 0.000 0.828 91 L CB 1.459 43.529 42.059 0.018 0.000 1.227 91 L HN 0.633 nan 8.230 nan 0.000 0.415 92 K N 5.598 126.007 120.400 0.015 0.000 2.426 92 K HA 0.554 4.874 4.320 0.000 0.000 0.254 92 K C -2.626 173.988 176.600 0.024 0.000 0.936 92 K CA -1.848 54.451 56.287 0.019 0.000 0.801 92 K CB 2.164 34.670 32.500 0.010 0.000 1.139 92 K HN 0.218 nan 8.250 nan 0.000 0.424 93 P HA -0.002 nan 4.420 nan 0.000 0.264 93 P C -1.002 176.310 177.300 0.020 0.000 1.193 93 P CA 0.028 63.146 63.100 0.030 0.000 0.763 93 P CB 1.196 32.920 31.700 0.040 0.000 0.810 94 A N 3.674 126.502 122.820 0.014 0.000 2.261 94 A HA 0.713 5.033 4.320 0.000 0.000 0.323 94 A C 0.074 177.663 177.584 0.009 0.000 1.107 94 A CA -0.602 51.441 52.037 0.010 0.000 0.883 94 A CB 0.585 19.590 19.000 0.008 0.000 1.251 94 A HN 0.585 nan 8.150 nan 0.000 0.502 95 A N 0.358 123.182 122.820 0.007 0.000 2.340 95 A HA 0.620 4.940 4.320 0.000 0.000 0.268 95 A C -2.542 175.044 177.584 0.005 0.000 1.100 95 A CA -1.503 50.538 52.037 0.006 0.000 0.803 95 A CB -0.521 18.482 19.000 0.005 0.000 1.043 95 A HN 0.496 nan 8.150 nan 0.000 0.488 96 P HA 0.242 nan 4.420 nan 0.000 0.260 96 P C 0.959 178.261 177.300 0.003 0.000 1.207 96 P CA 1.934 65.037 63.100 0.003 0.000 0.780 96 P CB 0.469 32.170 31.700 0.003 0.000 0.789 97 G N 2.116 110.918 108.800 0.003 0.000 2.545 97 G HA2 -0.231 3.729 3.960 0.000 0.000 0.195 97 G HA3 -0.231 3.729 3.960 0.000 0.000 0.195 97 G C 1.222 176.124 174.900 0.003 0.000 1.009 97 G CA 0.307 45.409 45.100 0.003 0.000 0.703 97 G HN 0.384 nan 8.290 nan 0.000 0.479 98 T N 0.544 115.100 114.554 0.003 0.000 2.428 98 T HA 0.307 4.657 4.350 0.000 0.000 0.248 98 T C 1.698 176.400 174.700 0.003 0.000 1.284 98 T CA 3.156 65.258 62.100 0.003 0.000 1.217 98 T CB -0.692 68.178 68.868 0.004 0.000 0.864 98 T HN 2.201 nan 8.240 nan 0.000 0.402 99 G N -1.160 107.642 108.800 0.003 0.000 2.340 99 G HA2 0.251 4.211 3.960 0.000 0.000 0.282 99 G HA3 0.251 4.211 3.960 0.000 0.000 0.282 99 G C -1.776 173.125 174.900 0.002 0.000 1.312 99 G CA -0.493 44.608 45.100 0.002 0.000 0.942 99 G HN 0.502 nan 8.290 nan 0.000 0.495 100 V N 1.925 121.840 119.914 0.001 0.000 2.304 100 V HA 0.500 4.620 4.120 0.000 0.000 0.278 100 V C 0.235 176.329 176.094 -0.001 0.000 1.018 100 V CA -0.649 61.650 62.300 -0.000 0.000 0.814 100 V CB 1.122 32.944 31.823 -0.002 0.000 1.021 100 V HN 0.920 nan 8.190 nan 0.000 0.440 101 I N 2.608 123.178 120.570 -0.000 0.000 2.388 101 I HA 0.939 5.109 4.170 0.000 0.000 0.281 101 I C -0.098 176.018 176.117 -0.001 0.000 1.046 101 I CA -0.363 60.937 61.300 -0.001 0.000 1.187 101 I CB 0.669 38.670 38.000 0.001 0.000 1.351 101 I HN 0.551 nan 8.210 nan 0.000 0.472 102 A N 3.688 126.507 122.820 -0.003 0.000 2.610 102 A HA 0.859 5.179 4.320 0.000 0.000 0.291 102 A C -0.100 177.481 177.584 -0.005 0.000 1.086 102 A CA -0.238 51.797 52.037 -0.005 0.000 0.677 102 A CB 1.051 20.046 19.000 -0.007 0.000 1.278 102 A HN 0.812 nan 8.150 nan 0.000 0.414 103 G N -0.799 107.998 108.800 -0.006 0.000 2.621 103 G HA2 0.587 4.547 3.960 0.000 0.000 0.271 103 G HA3 0.587 4.547 3.960 0.000 0.000 0.271 103 G C 1.209 176.104 174.900 -0.008 0.000 1.236 103 G CA 0.452 45.549 45.100 -0.005 0.000 0.958 103 G HN 1.906 nan 8.290 nan 0.000 0.512 104 A N -0.672 122.144 122.820 -0.007 0.000 1.891 104 A HA -0.183 4.137 4.320 0.000 0.000 0.221 104 A C 2.603 180.178 177.584 -0.016 0.000 1.394 104 A CA 3.112 55.144 52.037 -0.008 0.000 0.730 104 A CB -1.304 17.694 19.000 -0.004 0.000 0.845 104 A HN 0.943 nan 8.150 nan 0.000 0.471 105 V N 1.817 121.719 119.914 -0.020 0.000 2.232 105 V HA -0.297 3.823 4.120 0.000 0.000 0.251 105 V C 0.322 176.392 176.094 -0.041 0.000 1.048 105 V CA 3.104 65.383 62.300 -0.034 0.000 1.029 105 V CB -2.157 29.643 31.823 -0.039 0.000 0.658 105 V HN 0.632 nan 8.190 nan 0.000 0.464 106 P HA -0.254 nan 4.420 nan 0.000 0.217 106 P C 1.624 178.907 177.300 -0.028 0.000 1.151 106 P CA 2.301 65.380 63.100 -0.034 0.000 0.849 106 P CB -0.134 31.553 31.700 -0.023 0.000 0.787 107 R N 0.688 121.175 120.500 -0.021 0.000 2.092 107 R HA -0.086 4.254 4.340 0.000 0.000 0.226 107 R C 2.461 178.749 176.300 -0.020 0.000 1.140 107 R CA 2.025 58.115 56.100 -0.017 0.000 0.910 107 R CB -1.329 28.964 30.300 -0.011 0.000 0.822 107 R HN 0.021 nan 8.270 nan 0.000 0.433 108 A N 0.775 123.583 122.820 -0.021 0.000 2.148 108 A HA -0.150 4.170 4.320 0.000 0.000 0.222 108 A C 2.061 179.626 177.584 -0.032 0.000 1.161 108 A CA 1.648 53.672 52.037 -0.022 0.000 0.662 108 A CB -0.654 18.334 19.000 -0.020 0.000 0.799 108 A HN 0.534 nan 8.150 nan 0.000 0.466 109 I N -1.536 119.010 120.570 -0.041 0.000 3.728 109 I HA 0.027 4.197 4.170 0.000 0.000 0.307 109 I C 1.644 177.734 176.117 -0.044 0.000 1.276 109 I CA 0.339 61.606 61.300 -0.055 0.000 1.285 109 I CB 0.093 38.049 38.000 -0.074 0.000 1.038 109 I HN 0.268 nan 8.210 nan 0.000 0.445 110 L N -0.449 120.756 121.223 -0.031 0.000 2.609 110 L HA 0.123 4.463 4.340 0.000 0.000 0.230 110 L C 2.108 178.969 176.870 -0.015 0.000 1.064 110 L CA 0.333 55.160 54.840 -0.022 0.000 0.873 110 L CB 0.126 42.175 42.059 -0.016 0.000 1.139 110 L HN 0.106 nan 8.230 nan 0.000 0.490 111 E N 0.842 121.034 120.200 -0.013 0.000 2.008 111 E HA -0.075 4.275 4.350 0.000 0.000 0.191 111 E C 1.353 177.950 176.600 -0.005 0.000 0.986 111 E CA 0.830 57.226 56.400 -0.007 0.000 0.807 111 E CB 0.041 29.738 29.700 -0.005 0.000 0.766 111 E HN 0.314 nan 8.360 nan 0.000 0.450 112 L N 0.691 121.909 121.223 -0.009 0.000 3.062 112 L HA 0.049 4.389 4.340 0.000 0.000 0.264 112 L C 1.156 178.016 176.870 -0.017 0.000 1.242 112 L CA -0.115 54.721 54.840 -0.006 0.000 1.072 112 L CB -0.471 41.581 42.059 -0.011 0.000 1.420 112 L HN 0.156 nan 8.230 nan 0.000 0.412 113 A N -1.190 121.621 122.820 -0.015 0.000 2.263 113 A HA 0.568 4.888 4.320 0.000 0.000 0.200 113 A C 1.499 179.079 177.584 -0.006 0.000 1.428 113 A CA 0.661 52.686 52.037 -0.020 0.000 1.050 113 A CB 0.730 19.714 19.000 -0.027 0.000 1.226 113 A HN 0.456 nan 8.150 nan 0.000 0.501 114 G N -0.572 108.228 108.800 -0.000 0.000 3.131 114 G HA2 -0.014 3.946 3.960 0.000 0.000 0.198 114 G HA3 -0.014 3.946 3.960 0.000 0.000 0.198 114 G C 0.593 175.494 174.900 0.002 0.000 1.435 114 G CA 0.281 45.384 45.100 0.005 0.000 1.016 114 G HN 1.706 nan 8.290 nan 0.000 0.499 115 V N 0.902 120.815 119.914 -0.001 0.000 2.814 115 V HA 0.553 4.673 4.120 0.000 0.000 0.307 115 V C 0.886 176.981 176.094 0.000 0.000 1.089 115 V CA 1.873 64.173 62.300 -0.000 0.000 1.212 115 V CB 1.051 32.873 31.823 -0.001 0.000 0.912 115 V HN 0.706 nan 8.190 nan 0.000 0.497 116 T N 1.907 116.462 114.554 0.001 0.000 2.993 116 T HA 0.214 4.564 4.350 0.000 0.000 0.260 116 T C -0.016 174.685 174.700 0.002 0.000 0.939 116 T CA 0.155 62.256 62.100 0.001 0.000 0.886 116 T CB 0.170 69.039 68.868 0.002 0.000 1.209 116 T HN 0.843 nan 8.240 nan 0.000 0.518 117 D N 1.655 122.057 120.400 0.003 0.000 2.460 117 D HA 0.622 5.262 4.640 0.000 0.000 0.232 117 D C -1.094 175.210 176.300 0.006 0.000 1.079 117 D CA -0.165 53.837 54.000 0.004 0.000 0.864 117 D CB 1.805 42.608 40.800 0.004 0.000 1.048 117 D HN 0.154 nan 8.370 nan 0.000 0.523 118 I N 1.730 122.303 120.570 0.005 0.000 2.785 118 I HA 0.256 4.426 4.170 0.000 0.000 0.293 118 I C -1.992 174.128 176.117 0.006 0.000 1.446 118 I CA -0.400 60.904 61.300 0.007 0.000 1.028 118 I CB 1.979 39.983 38.000 0.007 0.000 1.349 118 I HN 0.183 nan 8.210 nan 0.000 0.438 119 L N 6.260 127.488 121.223 0.008 0.000 2.313 119 L HA 0.825 5.165 4.340 0.000 0.000 0.283 119 L C -0.575 176.298 176.870 0.005 0.000 1.013 119 L CA -0.349 54.495 54.840 0.006 0.000 0.816 119 L CB 1.898 43.960 42.059 0.006 0.000 1.236 119 L HN 0.755 nan 8.230 nan 0.000 0.419 120 T N -0.294 114.261 114.554 0.003 0.000 2.923 120 T HA 0.679 5.029 4.350 0.000 0.000 0.311 120 T C -0.932 173.769 174.700 0.001 0.000 1.183 120 T CA -0.958 61.143 62.100 0.002 0.000 1.020 120 T CB 2.620 71.488 68.868 0.000 0.000 1.165 120 T HN 0.326 nan 8.240 nan 0.000 0.482 121 K N 0.758 121.159 120.400 0.002 0.000 2.464 121 K HA 0.515 4.835 4.320 0.000 0.000 0.253 121 K C -1.291 175.311 176.600 0.004 0.000 0.933 121 K CA -0.502 55.787 56.287 0.002 0.000 0.801 121 K CB 2.051 34.553 32.500 0.002 0.000 1.271 121 K HN 0.760 nan 8.250 nan 0.000 0.430 122 E N 3.981 124.183 120.200 0.005 0.000 2.109 122 E HA 0.319 4.669 4.350 0.000 0.000 0.278 122 E C -0.474 176.132 176.600 0.009 0.000 0.954 122 E CA -0.477 55.928 56.400 0.008 0.000 0.779 122 E CB 1.001 30.705 29.700 0.008 0.000 1.093 122 E HN 0.346 nan 8.360 nan 0.000 0.401 123 L N 1.658 122.888 121.223 0.012 0.000 2.331 123 L HA 0.623 4.963 4.340 0.000 0.000 0.268 123 L C 1.138 178.017 176.870 0.014 0.000 1.015 123 L CA -0.556 54.290 54.840 0.010 0.000 0.807 123 L CB 1.061 43.125 42.059 0.008 0.000 1.293 123 L HN 0.839 nan 8.230 nan 0.000 0.451 124 G N 1.066 109.871 108.800 0.009 0.000 2.547 124 G HA2 -0.281 3.679 3.960 0.000 0.000 0.271 124 G HA3 -0.281 3.679 3.960 0.000 0.000 0.271 124 G C -0.110 174.796 174.900 0.010 0.000 1.209 124 G CA 0.012 45.117 45.100 0.008 0.000 0.959 124 G HN 0.922 nan 8.290 nan 0.000 0.563 125 S N 0.065 115.772 115.700 0.013 0.000 2.474 125 S HA 0.629 5.099 4.470 0.000 0.000 0.276 125 S C 0.385 174.998 174.600 0.023 0.000 1.227 125 S CA -0.147 58.062 58.200 0.014 0.000 1.050 125 S CB 1.572 64.778 63.200 0.011 0.000 0.939 125 S HN 0.761 nan 8.310 nan 0.000 0.490 126 R N 2.475 122.985 120.500 0.016 0.000 4.306 126 R HA 0.254 4.594 4.340 0.000 0.000 0.266 126 R C 0.252 176.561 176.300 0.015 0.000 1.624 126 R CA -0.191 55.919 56.100 0.016 0.000 1.487 126 R CB -0.280 30.026 30.300 0.010 0.000 1.441 126 R HN 0.716 nan 8.270 nan 0.000 0.750 127 N N 1.382 120.095 118.700 0.021 0.000 2.422 127 N HA 0.076 4.816 4.740 0.000 0.000 0.264 127 N C -1.855 173.663 175.510 0.012 0.000 1.063 127 N CA -1.736 51.324 53.050 0.016 0.000 0.959 127 N CB 1.348 39.846 38.487 0.018 0.000 1.087 127 N HN -0.072 nan 8.380 nan 0.000 0.483 128 P HA -0.277 nan 4.420 nan 0.000 0.211 128 P C 1.563 178.844 177.300 -0.031 0.000 0.948 128 P CA 1.724 64.816 63.100 -0.013 0.000 1.010 128 P CB 0.129 31.825 31.700 -0.007 0.000 0.737 129 I N -1.177 119.360 120.570 -0.055 0.000 2.195 129 I HA -0.419 3.751 4.170 0.000 0.000 0.232 129 I C 2.163 178.302 176.117 0.037 0.000 0.986 129 I CA 2.139 63.392 61.300 -0.078 0.000 1.283 129 I CB -1.139 36.758 38.000 -0.171 0.000 0.990 129 I HN 0.072 nan 8.210 nan 0.000 0.390 130 N N 0.732 119.508 118.700 0.127 0.000 2.132 130 N HA -0.190 4.550 4.740 0.000 0.000 0.191 130 N C 1.744 177.340 175.510 0.143 0.000 1.015 130 N CA 1.543 54.758 53.050 0.274 0.000 0.864 130 N CB -0.348 38.330 38.487 0.318 0.000 1.006 130 N HN 0.357 nan 8.380 nan 0.000 0.430 131 I N 1.286 121.891 120.570 0.059 0.000 2.286 131 I HA -0.175 3.995 4.170 0.000 0.000 0.248 131 I C 2.411 178.487 176.117 -0.068 0.000 1.115 131 I CA 0.555 61.862 61.300 0.012 0.000 1.392 131 I CB -1.637 36.362 38.000 -0.002 0.000 1.065 131 I HN 0.008 nan 8.210 nan 0.000 0.418 132 A N 0.717 123.458 122.820 -0.131 0.000 1.834 132 A HA -0.246 4.074 4.320 0.000 0.000 0.216 132 A C 2.256 179.635 177.584 -0.341 0.000 1.203 132 A CA 1.541 53.426 52.037 -0.252 0.000 0.621 132 A CB -1.489 17.293 19.000 -0.362 0.000 0.841 132 A HN 0.385 nan 8.150 nan 0.000 0.446 133 Y N 0.102 120.189 120.300 -0.354 0.000 2.365 133 Y HA -0.160 4.390 4.550 0.000 0.000 0.287 133 Y C 2.729 178.237 175.900 -0.654 0.000 1.162 133 Y CA 0.834 58.575 58.100 -0.600 0.000 1.260 133 Y CB -0.314 37.527 38.460 -1.032 0.000 0.976 133 Y HN 0.374 nan 8.280 nan 0.000 0.548 134 A N -0.675 121.954 122.820 -0.318 0.000 1.898 134 A HA -0.111 4.209 4.320 0.000 0.000 0.214 134 A C 2.251 179.794 177.584 -0.068 0.000 1.183 134 A CA 1.824 53.795 52.037 -0.109 0.000 0.622 134 A CB -0.925 18.108 19.000 0.056 0.000 0.824 134 A HN 0.351 nan 8.150 nan 0.000 0.444 135 T N 0.180 114.681 114.554 -0.088 0.000 2.770 135 T HA -0.107 4.243 4.350 0.000 0.000 0.263 135 T C 2.020 176.677 174.700 -0.072 0.000 1.039 135 T CA 1.499 63.560 62.100 -0.065 0.000 1.142 135 T CB -0.264 68.561 68.868 -0.071 0.000 0.868 135 T HN 0.214 nan 8.240 nan 0.000 0.435 136 M N 1.344 120.875 119.600 -0.115 0.000 2.073 136 M HA -0.093 4.387 4.480 0.000 0.000 0.258 136 M C 2.307 178.574 176.300 -0.054 0.000 1.070 136 M CA 1.494 56.736 55.300 -0.098 0.000 1.103 136 M CB -1.133 31.385 32.600 -0.137 0.000 1.321 136 M HN 0.144 nan 8.290 nan 0.000 0.405 137 E N -0.096 120.071 120.200 -0.055 0.000 2.268 137 E HA -0.046 4.304 4.350 0.000 0.000 0.195 137 E C 1.926 178.530 176.600 0.008 0.000 0.995 137 E CA 1.081 57.475 56.400 -0.010 0.000 0.836 137 E CB -0.039 29.666 29.700 0.008 0.000 0.763 137 E HN 0.450 nan 8.360 nan 0.000 0.491 138 A N 0.879 123.697 122.820 -0.003 0.000 1.832 138 A HA -0.140 4.180 4.320 0.000 0.000 0.214 138 A C 2.393 179.989 177.584 0.020 0.000 1.200 138 A CA 1.175 53.218 52.037 0.011 0.000 0.610 138 A CB -0.866 18.136 19.000 0.002 0.000 0.842 138 A HN 0.250 nan 8.150 nan 0.000 0.444 139 L N -0.841 120.385 121.223 0.005 0.000 2.043 139 L HA -0.191 4.149 4.340 0.000 0.000 0.212 139 L C 2.670 179.550 176.870 0.017 0.000 1.075 139 L CA 1.770 56.616 54.840 0.010 0.000 0.752 139 L CB -0.450 41.602 42.059 -0.013 0.000 0.891 139 L HN 0.442 nan 8.230 nan 0.000 0.432 140 R N 0.381 120.886 120.500 0.009 0.000 2.377 140 R HA -0.136 4.204 4.340 0.000 0.000 0.207 140 R C 1.110 177.429 176.300 0.032 0.000 1.075 140 R CA 0.769 56.878 56.100 0.015 0.000 1.035 140 R CB 0.071 30.378 30.300 0.010 0.000 0.857 140 R HN 0.528 nan 8.270 nan 0.000 0.475 141 Q N 0.028 119.857 119.800 0.048 0.000 2.135 141 Q HA 0.215 4.555 4.340 0.000 0.000 0.222 141 Q C -0.585 175.489 176.000 0.124 0.000 0.808 141 Q CA -0.273 55.571 55.803 0.069 0.000 1.049 141 Q CB 0.942 29.715 28.738 0.059 0.000 1.168 141 Q HN 0.260 nan 8.270 nan 0.000 0.483 142 L N 1.605 122.896 121.223 0.114 0.000 2.418 142 L HA 0.441 4.781 4.340 0.000 0.000 0.265 142 L C 0.101 176.974 176.870 0.005 0.000 1.143 142 L CA -0.492 54.423 54.840 0.125 0.000 0.809 142 L CB 0.512 42.588 42.059 0.029 0.000 1.124 142 L HN -0.037 nan 8.230 nan 0.000 0.456 143 R N 0.870 121.296 120.500 -0.124 0.000 2.510 143 R HA 0.294 4.634 4.340 0.000 0.000 0.294 143 R C -0.463 175.725 176.300 -0.188 0.000 1.056 143 R CA -0.669 55.375 56.100 -0.093 0.000 0.918 143 R CB 1.375 31.679 30.300 0.007 0.000 1.187 143 R HN 0.774 nan 8.270 nan 0.000 0.437 144 T N -1.633 112.845 114.554 -0.128 0.000 2.802 144 T HA 0.042 4.392 4.350 0.000 0.000 0.305 144 T C 1.353 176.008 174.700 -0.075 0.000 1.053 144 T CA -0.463 61.568 62.100 -0.115 0.000 1.058 144 T CB 1.445 70.271 68.868 -0.070 0.000 0.988 144 T HN 0.632 nan 8.240 nan 0.000 0.539 145 K N 0.794 121.159 120.400 -0.058 0.000 2.173 145 K HA -0.182 4.138 4.320 0.000 0.000 0.207 145 K C 2.097 178.686 176.600 -0.018 0.000 1.046 145 K CA 1.311 57.581 56.287 -0.028 0.000 0.929 145 K CB -0.854 31.635 32.500 -0.019 0.000 0.720 145 K HN 0.733 nan 8.250 nan 0.000 0.453 146 A N 2.623 125.430 122.820 -0.022 0.000 1.952 146 A HA -0.251 4.069 4.320 0.000 0.000 0.206 146 A C 1.561 179.139 177.584 -0.009 0.000 1.213 146 A CA 2.165 54.193 52.037 -0.013 0.000 0.690 146 A CB -1.313 17.678 19.000 -0.015 0.000 0.854 146 A HN 0.656 nan 8.150 nan 0.000 0.485 147 D N -0.145 120.249 120.400 -0.010 0.000 2.311 147 D HA -0.174 4.466 4.640 0.000 0.000 0.204 147 D C 1.491 177.792 176.300 0.002 0.000 1.000 147 D CA 1.567 55.565 54.000 -0.003 0.000 0.910 147 D CB -1.189 39.608 40.800 -0.004 0.000 0.900 147 D HN 0.179 nan 8.370 nan 0.000 0.463 148 V N 0.884 120.799 119.914 0.001 0.000 2.295 148 V HA -0.225 3.895 4.120 0.000 0.000 0.246 148 V C 2.566 178.667 176.094 0.010 0.000 1.049 148 V CA 1.985 64.292 62.300 0.011 0.000 1.024 148 V CB -0.431 31.400 31.823 0.014 0.000 0.648 148 V HN 0.187 nan 8.190 nan 0.000 0.447 149 E N 0.212 120.416 120.200 0.006 0.000 2.051 149 E HA -0.244 4.106 4.350 0.000 0.000 0.192 149 E C 2.341 178.945 176.600 0.006 0.000 0.991 149 E CA 1.075 57.479 56.400 0.006 0.000 0.799 149 E CB -0.344 29.358 29.700 0.003 0.000 0.748 149 E HN 0.464 nan 8.360 nan 0.000 0.449 150 R N 0.287 120.790 120.500 0.005 0.000 2.211 150 R HA -0.140 4.200 4.340 0.000 0.000 0.240 150 R C 2.075 178.380 176.300 0.007 0.000 1.144 150 R CA 0.724 56.827 56.100 0.005 0.000 0.992 150 R CB 0.091 30.394 30.300 0.004 0.000 0.869 150 R HN 0.085 nan 8.270 nan 0.000 0.462 151 L N -0.141 121.088 121.223 0.009 0.000 2.208 151 L HA 0.033 4.373 4.340 0.000 0.000 0.196 151 L C 1.958 178.834 176.870 0.011 0.000 1.130 151 L CA 1.380 56.227 54.840 0.011 0.000 0.791 151 L CB -1.018 41.050 42.059 0.015 0.000 0.969 151 L HN 0.146 nan 8.230 nan 0.000 0.468 152 R N 0.237 120.744 120.500 0.012 0.000 2.355 152 R HA -0.136 4.204 4.340 0.000 0.000 0.219 152 R C 0.769 177.074 176.300 0.009 0.000 1.107 152 R CA 0.658 56.764 56.100 0.011 0.000 1.021 152 R CB -0.047 30.260 30.300 0.012 0.000 0.852 152 R HN 0.199 nan 8.270 nan 0.000 0.475 153 K N -0.507 119.897 120.400 0.008 0.000 3.307 153 K HA 0.110 4.430 4.320 0.000 0.000 0.188 153 K C 0.172 176.776 176.600 0.006 0.000 1.063 153 K CA -0.145 56.146 56.287 0.006 0.000 0.949 153 K CB 0.870 33.374 32.500 0.006 0.000 0.707 153 K HN 0.131 nan 8.250 nan 0.000 0.441 154 G N 0.174 108.978 108.800 0.006 0.000 3.434 154 G HA2 -0.014 3.946 3.960 0.000 0.000 0.258 154 G HA3 -0.014 3.946 3.960 0.000 0.000 0.258 154 G C 0.190 175.093 174.900 0.006 0.000 1.128 154 G CA -0.161 44.943 45.100 0.006 0.000 0.792 154 G HN 0.386 nan 8.290 nan 0.000 0.539 155 E N 0.000 120.203 120.200 0.005 0.000 2.725 155 E HA 0.000 4.350 4.350 0.000 0.000 0.291 155 E CA 0.000 56.403 56.400 0.005 0.000 0.976 155 E CB 0.000 29.703 29.700 0.005 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440