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 3lmu_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVXXXXX XXXXXXLEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.350 176.300 0.084 0.000 1.140 1 M CA 0.000 55.428 55.300 0.213 0.000 0.988 1 M CB 0.000 32.733 32.600 0.221 0.000 1.302 2 R N 0.955 121.471 120.500 0.027 0.000 2.575 2 R HA 0.908 5.248 4.340 0.000 0.000 0.293 2 R C -1.684 174.555 176.300 -0.102 0.000 0.983 2 R CA -0.891 55.102 56.100 -0.178 0.000 0.887 2 R CB 2.434 32.500 30.300 -0.389 0.000 1.184 2 R HN 1.192 nan 8.270 nan 0.000 0.445 3 V N 3.835 123.659 119.914 -0.149 0.000 2.709 3 V HA 0.499 4.619 4.120 0.000 0.000 0.308 3 V C -1.127 174.985 176.094 0.031 0.000 1.062 3 V CA -0.646 61.647 62.300 -0.010 0.000 0.901 3 V CB 2.298 34.139 31.823 0.031 0.000 1.003 3 V HN 0.469 nan 8.190 nan 0.000 0.425 4 V N 7.958 127.972 119.914 0.166 0.000 2.370 4 V HA 0.530 4.651 4.120 0.000 0.000 0.283 4 V C -0.038 176.185 176.094 0.215 0.000 1.023 4 V CA -0.363 62.070 62.300 0.221 0.000 0.857 4 V CB 1.464 33.421 31.823 0.222 0.000 0.985 4 V HN 0.699 nan 8.190 nan 0.000 0.443 5 I N 4.944 125.595 120.570 0.135 0.000 2.354 5 I HA 0.458 4.628 4.170 0.000 0.000 0.292 5 I C -0.375 175.785 176.117 0.071 0.000 0.989 5 I CA -0.503 60.845 61.300 0.080 0.000 1.188 5 I CB 1.650 39.669 38.000 0.031 0.000 1.342 5 I HN 0.453 nan 8.210 nan 0.000 0.457 6 Q N 5.975 125.810 119.800 0.058 0.000 2.325 6 Q HA 0.401 4.741 4.340 0.000 0.000 0.270 6 Q C -0.632 175.361 176.000 -0.012 0.000 1.020 6 Q CA -0.728 55.102 55.803 0.045 0.000 0.785 6 Q CB 2.934 31.738 28.738 0.110 0.000 1.259 6 Q HN 0.550 nan 8.270 nan 0.000 0.452 7 R N 1.519 121.980 120.500 -0.064 0.000 2.389 7 R HA 0.394 4.734 4.340 0.000 0.000 0.295 7 R C -0.217 176.078 176.300 -0.008 0.000 1.075 7 R CA -0.113 55.915 56.100 -0.119 0.000 1.005 7 R CB 0.482 30.604 30.300 -0.298 0.000 0.987 7 R HN 0.469 nan 8.270 nan 0.000 0.452 8 V N 1.316 121.270 119.914 0.067 0.000 3.007 8 V HA 0.408 4.528 4.120 0.000 0.000 0.311 8 V C 0.173 176.299 176.094 0.052 0.000 1.120 8 V CA -0.958 61.372 62.300 0.050 0.000 0.980 8 V CB 2.363 34.198 31.823 0.021 0.000 1.033 8 V HN 0.716 nan 8.190 nan 0.000 0.429 9 K N 1.751 122.160 120.400 0.015 0.000 2.305 9 K HA 0.428 4.748 4.320 0.000 0.000 0.199 9 K C 0.696 177.261 176.600 -0.058 0.000 1.047 9 K CA 1.210 57.482 56.287 -0.025 0.000 0.976 9 K CB 0.499 32.994 32.500 -0.009 0.000 0.765 9 K HN 1.240 nan 8.250 nan 0.000 0.474 10 G N -0.583 108.195 108.800 -0.037 0.000 2.368 10 G HA2 0.550 4.510 3.960 0.000 0.000 0.293 10 G HA3 0.550 4.510 3.960 0.000 0.000 0.293 10 G C -1.903 172.980 174.900 -0.029 0.000 1.467 10 G CA -0.198 44.876 45.100 -0.043 0.000 0.804 10 G HN 0.160 nan 8.290 nan 0.000 0.535 11 A N -0.347 122.453 122.820 -0.034 0.000 2.574 11 A HA 0.822 5.142 4.320 0.000 0.000 0.297 11 A C -1.237 176.329 177.584 -0.030 0.000 1.062 11 A CA -0.593 51.427 52.037 -0.030 0.000 0.686 11 A CB 1.268 20.243 19.000 -0.042 0.000 1.285 11 A HN 1.107 nan 8.150 nan 0.000 0.403 12 I N 2.275 122.831 120.570 -0.022 0.000 2.476 12 I HA 0.342 4.512 4.170 0.000 0.000 0.281 12 I C -0.761 175.346 176.117 -0.017 0.000 1.040 12 I CA -0.285 61.004 61.300 -0.018 0.000 1.094 12 I CB 1.539 39.533 38.000 -0.011 0.000 1.219 12 I HN 0.615 nan 8.210 nan 0.000 0.450 13 L N 5.946 127.156 121.223 -0.021 0.000 2.276 13 L HA 0.556 4.897 4.340 0.000 0.000 0.286 13 L C -0.273 176.591 176.870 -0.010 0.000 1.061 13 L CA 0.309 55.135 54.840 -0.023 0.000 0.807 13 L CB 1.171 43.210 42.059 -0.034 0.000 1.177 13 L HN 0.618 nan 8.230 nan 0.000 0.429 14 S N 3.280 118.976 115.700 -0.007 0.000 2.634 14 S HA 0.844 5.314 4.470 0.000 0.000 0.296 14 S C -0.800 173.820 174.600 0.033 0.000 1.104 14 S CA -0.626 57.584 58.200 0.017 0.000 0.920 14 S CB 2.233 65.450 63.200 0.028 0.000 1.111 14 S HN 0.524 nan 8.310 nan 0.000 0.493 28 E N 4.630 124.853 120.200 0.039 0.000 2.210 28 E HA 0.502 4.853 4.350 0.000 0.000 0.266 28 E C -0.977 175.638 176.600 0.025 0.000 0.883 28 E CA -0.750 55.667 56.400 0.029 0.000 0.761 28 E CB 2.066 31.782 29.700 0.028 0.000 1.156 28 E HN 0.495 nan 8.360 nan 0.000 0.412 29 I N 6.390 126.970 120.570 0.018 0.000 2.496 29 I HA 0.065 4.235 4.170 0.000 0.000 0.285 29 I C 1.271 177.395 176.117 0.011 0.000 1.080 29 I CA 0.327 61.634 61.300 0.012 0.000 1.404 29 I CB 0.654 38.658 38.000 0.006 0.000 1.403 29 I HN 0.655 nan 8.210 nan 0.000 0.539 30 I N 1.686 122.262 120.570 0.010 0.000 4.327 30 I HA 0.335 4.505 4.170 0.000 0.000 0.331 30 I C 0.258 176.379 176.117 0.006 0.000 1.348 30 I CA 0.106 61.413 61.300 0.012 0.000 1.152 30 I CB 1.027 39.039 38.000 0.020 0.000 1.151 30 I HN 0.470 nan 8.210 nan 0.000 0.410 31 S N 0.957 116.656 115.700 -0.002 0.000 2.570 31 S HA 0.426 4.896 4.470 0.000 0.000 0.286 31 S C -1.425 173.163 174.600 -0.019 0.000 1.143 31 S CA -0.395 57.799 58.200 -0.010 0.000 0.921 31 S CB 1.398 64.592 63.200 -0.010 0.000 1.108 31 S HN 0.515 nan 8.310 nan 0.000 0.456 32 E N 4.199 124.384 120.200 -0.024 0.000 2.352 32 E HA 0.703 5.054 4.350 0.000 0.000 0.280 32 E C -1.350 175.229 176.600 -0.035 0.000 0.930 32 E CA -0.874 55.509 56.400 -0.028 0.000 0.765 32 E CB 1.506 31.193 29.700 -0.022 0.000 1.219 32 E HN 0.760 nan 8.360 nan 0.000 0.434 33 I N -0.871 119.674 120.570 -0.041 0.000 2.865 33 I HA 0.772 4.942 4.170 0.000 0.000 0.302 33 I C -0.077 176.005 176.117 -0.058 0.000 1.140 33 I CA -0.753 60.518 61.300 -0.048 0.000 1.021 33 I CB 1.476 39.447 38.000 -0.049 0.000 1.233 33 I HN 0.623 nan 8.210 nan 0.000 0.427 34 K N 3.736 124.090 120.400 -0.077 0.000 3.336 34 K HA 0.436 4.756 4.320 0.000 0.000 0.260 34 K C 0.125 176.618 176.600 -0.178 0.000 1.053 34 K CA 0.203 56.426 56.287 -0.108 0.000 1.662 34 K CB -0.921 31.517 32.500 -0.104 0.000 2.392 34 K HN 0.829 nan 8.250 nan 0.000 0.748 35 N N -0.326 118.167 118.700 -0.345 0.000 2.395 35 N HA 0.449 5.189 4.740 0.000 0.000 0.246 35 N C 0.450 175.623 175.510 -0.562 0.000 1.246 35 N CA 1.199 53.886 53.050 -0.605 0.000 0.879 35 N CB 1.019 38.699 38.487 -1.344 0.000 1.098 35 N HN 1.031 nan 8.380 nan 0.000 0.444 36 G N -0.552 108.165 108.800 -0.139 0.000 2.332 36 G HA2 0.139 4.099 3.960 0.000 0.000 0.265 36 G HA3 0.139 4.099 3.960 0.000 0.000 0.265 36 G C -1.818 173.318 174.900 0.394 0.000 1.329 36 G CA -0.931 44.330 45.100 0.268 0.000 0.949 36 G HN 0.398 nan 8.290 nan 0.000 0.476 37 L N 0.559 121.948 121.223 0.277 0.000 2.334 37 L HA 0.746 5.086 4.340 0.000 0.000 0.273 37 L C -0.162 176.707 176.870 -0.001 0.000 1.013 37 L CA -0.952 53.959 54.840 0.119 0.000 0.816 37 L CB 2.085 44.210 42.059 0.110 0.000 1.278 37 L HN 0.587 nan 8.230 nan 0.000 0.431 38 I N 1.564 122.096 120.570 -0.063 0.000 2.362 38 I HA 0.364 4.534 4.170 0.000 0.000 0.289 38 I C -1.114 174.855 176.117 -0.246 0.000 0.994 38 I CA -0.273 60.908 61.300 -0.197 0.000 1.158 38 I CB 1.156 39.008 38.000 -0.248 0.000 1.315 38 I HN 0.625 nan 8.210 nan 0.000 0.451 39 C N 7.528 126.653 119.300 -0.292 0.000 2.293 39 C HA 0.436 4.896 4.460 0.000 0.000 0.323 39 C C -0.287 174.558 174.990 -0.241 0.000 1.240 39 C CA -0.634 58.279 59.018 -0.176 0.000 1.497 39 C CB -0.198 27.492 27.740 -0.083 0.000 2.171 39 C HN 0.527 nan 8.230 nan 0.000 0.465 40 F N 3.835 123.791 119.950 0.010 0.000 2.413 40 F HA 0.409 4.936 4.527 -0.000 0.000 0.359 40 F C 0.257 176.073 175.800 0.027 0.000 1.122 40 F CA -0.431 57.570 58.000 0.002 0.000 1.160 40 F CB 0.428 39.411 39.000 -0.030 0.000 1.146 40 F HN 0.322 nan 8.300 nan 0.000 0.514 41 L N 3.898 125.245 121.223 0.206 0.000 2.272 41 L HA 0.663 5.003 4.340 0.000 0.000 0.289 41 L C 0.115 177.109 176.870 0.206 0.000 1.032 41 L CA -0.460 54.509 54.840 0.215 0.000 0.810 41 L CB 1.091 43.333 42.059 0.304 0.000 1.205 41 L HN 0.573 nan 8.230 nan 0.000 0.422 42 G N 5.503 114.391 108.800 0.147 0.000 2.415 42 G HA2 0.579 4.540 3.960 0.000 0.000 0.317 42 G HA3 0.579 4.540 3.960 0.000 0.000 0.317 42 G C -0.431 174.742 174.900 0.455 0.000 1.152 42 G CA -0.050 45.148 45.100 0.164 0.000 0.956 42 G HN 0.861 nan 8.290 nan 0.000 0.458 43 I N 2.863 123.752 120.570 0.531 0.000 2.352 43 I HA 0.530 4.700 4.170 0.000 0.000 0.290 43 I C 0.334 176.708 176.117 0.429 0.000 1.036 43 I CA -1.154 60.453 61.300 0.512 0.000 1.336 43 I CB 0.362 38.649 38.000 0.478 0.000 1.407 43 I HN 0.778 nan 8.210 nan 0.000 0.497 44 H N 5.282 124.448 119.070 0.161 0.000 2.511 44 H HA 0.510 5.066 4.556 0.000 0.000 0.346 44 H C 1.336 176.551 175.328 -0.188 0.000 1.128 44 H CA 0.545 56.389 56.048 -0.340 0.000 1.342 44 H CB 1.706 31.216 29.762 -0.420 0.000 1.470 44 H HN 0.846 nan 8.280 nan 0.000 0.546 45 K N 3.433 123.639 120.400 -0.323 0.000 2.044 45 K HA -0.169 4.151 4.320 0.000 0.000 0.210 45 K C 1.201 177.866 176.600 0.109 0.000 1.049 45 K CA 1.882 58.116 56.287 -0.087 0.000 0.927 45 K CB -0.480 31.922 32.500 -0.164 0.000 0.713 45 K HN 0.666 nan 8.250 nan 0.000 0.443 46 N N 1.480 120.435 118.700 0.425 0.000 2.410 46 N HA 0.070 4.810 4.740 0.000 0.000 0.231 46 N C -0.972 174.589 175.510 0.085 0.000 1.172 46 N CA -0.141 53.009 53.050 0.167 0.000 0.849 46 N CB 0.040 38.576 38.487 0.083 0.000 1.116 46 N HN 0.439 nan 8.380 nan 0.000 0.485 47 D N 0.242 120.680 120.400 0.063 0.000 2.350 47 D HA 0.061 4.701 4.640 0.000 0.000 0.249 47 D C 0.791 177.086 176.300 -0.009 0.000 1.119 47 D CA 0.246 54.258 54.000 0.021 0.000 0.886 47 D CB 1.119 41.867 40.800 -0.086 0.000 1.195 47 D HN 0.185 nan 8.370 nan 0.000 0.437 48 T N -0.213 114.428 114.554 0.145 0.000 2.936 48 T HA 0.136 4.486 4.350 0.000 0.000 0.282 48 T C 0.966 175.948 174.700 0.469 0.000 1.003 48 T CA -0.886 61.359 62.100 0.241 0.000 1.005 48 T CB 0.933 69.900 68.868 0.164 0.000 1.097 48 T HN 0.560 nan 8.240 nan 0.000 0.532 49 W N 0.981 122.463 121.300 0.303 0.000 2.595 49 W HA -0.016 4.645 4.660 0.000 0.000 0.257 49 W C 1.064 177.674 176.519 0.151 0.000 1.267 49 W CA 0.599 58.100 57.345 0.260 0.000 1.300 49 W CB 0.151 29.701 29.460 0.150 0.000 1.120 49 W HN 0.785 nan 8.180 nan 0.000 0.618 50 E N 0.504 120.777 120.200 0.122 0.000 2.152 50 E HA -0.172 4.179 4.350 0.000 0.000 0.192 50 E C 1.548 178.131 176.600 -0.028 0.000 0.983 50 E CA 1.133 57.534 56.400 0.001 0.000 0.818 50 E CB -0.628 29.109 29.700 0.061 0.000 0.758 50 E HN 0.351 nan 8.360 nan 0.000 0.467 51 D N 1.268 121.703 120.400 0.057 0.000 2.104 51 D HA -0.135 4.505 4.640 0.000 0.000 0.194 51 D C 1.922 178.237 176.300 0.024 0.000 0.994 51 D CA 1.588 55.642 54.000 0.091 0.000 0.830 51 D CB -0.161 40.752 40.800 0.189 0.000 0.959 51 D HN 0.139 nan 8.370 nan 0.000 0.452 52 A N 1.221 123.992 122.820 -0.081 0.000 1.883 52 A HA -0.174 4.146 4.320 0.000 0.000 0.217 52 A C 2.490 179.748 177.584 -0.543 0.000 1.186 52 A CA 1.120 52.927 52.037 -0.383 0.000 0.624 52 A CB -0.943 17.502 19.000 -0.925 0.000 0.822 52 A HN 0.201 nan 8.150 nan 0.000 0.444 53 L N -2.302 118.516 121.223 -0.676 0.000 2.012 53 L HA -0.243 4.097 4.340 0.000 0.000 0.210 53 L C 2.612 179.323 176.870 -0.264 0.000 1.073 53 L CA 2.105 56.635 54.840 -0.516 0.000 0.748 53 L CB -0.719 41.100 42.059 -0.399 0.000 0.891 53 L HN 0.601 nan 8.230 nan 0.000 0.431 54 Y N 0.685 120.843 120.300 -0.237 0.000 2.097 54 Y HA -0.318 4.232 4.550 0.000 0.000 0.282 54 Y C 2.538 178.353 175.900 -0.142 0.000 1.152 54 Y CA 1.628 59.639 58.100 -0.148 0.000 1.136 54 Y CB -0.054 38.350 38.460 -0.092 0.000 0.975 54 Y HN -0.014 nan 8.280 nan 0.000 0.498 55 I N 0.502 121.051 120.570 -0.035 0.000 2.091 55 I HA -0.371 3.799 4.170 0.000 0.000 0.239 55 I C 2.514 178.521 176.117 -0.183 0.000 1.061 55 I CA 1.846 63.102 61.300 -0.073 0.000 1.317 55 I CB -1.478 36.533 38.000 0.019 0.000 1.031 55 I HN 0.348 nan 8.210 nan 0.000 0.401 56 I N 0.626 120.973 120.570 -0.371 0.000 2.151 56 I HA -0.383 3.787 4.170 0.000 0.000 0.243 56 I C 3.209 179.104 176.117 -0.371 0.000 1.080 56 I CA 2.179 63.072 61.300 -0.677 0.000 1.339 56 I CB -1.017 36.402 38.000 -0.968 0.000 1.039 56 I HN 0.272 nan 8.210 nan 0.000 0.409 57 R N 1.229 121.531 120.500 -0.329 0.000 2.094 57 R HA -0.205 4.135 4.340 0.000 0.000 0.239 57 R C 2.194 178.351 176.300 -0.239 0.000 1.137 57 R CA 1.709 57.652 56.100 -0.262 0.000 0.943 57 R CB -1.186 28.949 30.300 -0.275 0.000 0.850 57 R HN 0.274 nan 8.270 nan 0.000 0.433 58 K N 0.205 120.411 120.400 -0.323 0.000 1.973 58 K HA -0.070 4.250 4.320 0.000 0.000 0.212 58 K C 2.408 178.951 176.600 -0.095 0.000 1.047 58 K CA 1.495 57.629 56.287 -0.256 0.000 0.937 58 K CB -1.190 31.107 32.500 -0.338 0.000 0.721 58 K HN 0.547 nan 8.250 nan 0.000 0.440 59 C N 1.114 120.403 119.300 -0.019 0.000 2.385 59 C HA -0.149 4.312 4.460 0.000 0.000 0.275 59 C C 2.643 177.697 174.990 0.108 0.000 1.199 59 C CA 0.728 59.800 59.018 0.090 0.000 1.782 59 C CB -1.140 26.747 27.740 0.245 0.000 2.068 59 C HN 0.368 nan 8.230 nan 0.000 0.471 60 L N 0.307 121.581 121.223 0.085 0.000 2.599 60 L HA 0.029 4.369 4.340 0.000 0.000 0.230 60 L C 1.384 178.232 176.870 -0.036 0.000 1.141 60 L CA 1.042 55.897 54.840 0.026 0.000 0.877 60 L CB -0.498 41.554 42.059 -0.011 0.000 1.009 60 L HN 0.499 nan 8.230 nan 0.000 0.447 61 N N -2.121 116.568 118.700 -0.018 0.000 1.952 61 N HA 0.178 4.918 4.740 0.000 0.000 0.231 61 N C -0.167 175.343 175.510 -0.000 0.000 1.378 61 N CA -0.323 52.711 53.050 -0.028 0.000 0.828 61 N CB 0.686 39.131 38.487 -0.070 0.000 1.097 61 N HN -0.002 nan 8.380 nan 0.000 0.476 62 L N 2.567 123.791 121.223 0.002 0.000 2.615 62 L HA 0.092 4.432 4.340 0.000 0.000 0.271 62 L C 0.101 177.020 176.870 0.081 0.000 1.183 62 L CA 0.474 55.323 54.840 0.016 0.000 0.933 62 L CB 0.167 42.220 42.059 -0.010 0.000 1.199 62 L HN 0.015 nan 8.230 nan 0.000 0.487 63 R N 5.596 126.160 120.500 0.107 0.000 2.612 63 R HA 0.176 4.517 4.340 0.000 0.000 0.273 63 R C 0.298 176.748 176.300 0.251 0.000 1.376 63 R CA -0.047 56.163 56.100 0.184 0.000 1.171 63 R CB 0.084 30.480 30.300 0.160 0.000 1.151 63 R HN 0.636 nan 8.270 nan 0.000 0.560 64 L N 0.670 121.992 121.223 0.165 0.000 2.766 64 L HA 0.297 4.637 4.340 0.000 0.000 0.242 64 L C 0.140 176.887 176.870 -0.206 0.000 1.136 64 L CA -0.288 54.603 54.840 0.084 0.000 0.933 64 L CB 0.252 42.205 42.059 -0.176 0.000 1.241 64 L HN 0.435 nan 8.230 nan 0.000 0.522 65 W N 1.166 122.490 121.300 0.040 0.000 2.520 65 W HA 0.335 4.995 4.660 -0.000 0.000 0.323 65 W C 0.127 176.580 176.519 -0.110 0.000 1.062 65 W CA -0.853 56.463 57.345 -0.049 0.000 1.215 65 W CB 1.095 30.569 29.460 0.024 0.000 1.340 65 W HN -0.033 nan 8.180 nan 0.000 0.516 66 N N 1.787 120.486 118.700 -0.002 0.000 2.235 66 N HA 0.047 4.787 4.740 0.000 0.000 0.231 66 N C 0.421 175.955 175.510 0.039 0.000 1.330 66 N CA 0.540 53.565 53.050 -0.042 0.000 0.898 66 N CB 0.621 39.038 38.487 -0.116 0.000 1.151 66 N HN 0.465 nan 8.380 nan 0.000 0.472 67 N N -0.967 117.737 118.700 0.008 0.000 2.783 67 N HA 0.037 4.777 4.740 0.000 0.000 0.199 67 N C -1.270 174.238 175.510 -0.005 0.000 1.727 67 N CA -0.311 52.742 53.050 0.006 0.000 1.244 67 N CB -0.069 38.422 38.487 0.007 0.000 2.281 67 N HN 0.270 nan 8.380 nan 0.000 0.554 68 D N 0.878 121.275 120.400 -0.005 0.000 2.354 68 D HA 0.095 4.735 4.640 0.000 0.000 0.238 68 D C 0.753 177.051 176.300 -0.003 0.000 1.250 68 D CA 0.536 54.533 54.000 -0.004 0.000 0.911 68 D CB -0.190 40.608 40.800 -0.002 0.000 1.163 68 D HN 0.583 nan 8.370 nan 0.000 0.456 69 N N -0.227 118.472 118.700 -0.003 0.000 2.861 69 N HA -0.122 4.618 4.740 0.000 0.000 0.203 69 N C 0.262 175.773 175.510 0.002 0.000 1.537 69 N CA 0.624 53.673 53.050 -0.003 0.000 0.981 69 N CB -0.604 37.883 38.487 -0.000 0.000 1.179 69 N HN 0.047 nan 8.380 nan 0.000 0.455 70 K N 0.617 121.021 120.400 0.006 0.000 2.211 70 K HA 0.481 4.801 4.320 0.000 0.000 0.275 70 K C 0.549 177.156 176.600 0.011 0.000 1.024 70 K CA -0.225 56.073 56.287 0.019 0.000 0.887 70 K CB 1.107 33.623 32.500 0.027 0.000 1.084 70 K HN 0.687 nan 8.250 nan 0.000 0.463 71 T N -1.686 112.881 114.554 0.022 0.000 2.943 71 T HA 0.443 4.793 4.350 0.000 0.000 0.284 71 T C -0.148 174.602 174.700 0.084 0.000 1.015 71 T CA -0.723 61.350 62.100 -0.046 0.000 1.042 71 T CB 0.135 68.942 68.868 -0.100 0.000 1.055 71 T HN 0.863 nan 8.240 nan 0.000 0.500 72 W N 1.127 122.444 121.300 0.030 0.000 6.905 72 W HA -0.150 4.510 4.660 0.001 0.000 0.419 72 W C 0.476 177.016 176.519 0.035 0.000 1.653 72 W CA 0.910 58.268 57.345 0.021 0.000 1.131 72 W CB -1.590 27.870 29.460 0.001 0.000 2.876 72 W HN 1.008 nan 8.180 nan 0.000 1.563 73 D N -0.010 120.499 120.400 0.182 0.000 3.161 73 D HA 0.180 4.820 4.640 0.000 0.000 0.287 73 D C 1.294 177.672 176.300 0.130 0.000 1.343 73 D CA 1.604 55.683 54.000 0.132 0.000 1.070 73 D CB 0.137 40.984 40.800 0.079 0.000 1.188 73 D HN 0.010 nan 8.370 nan 0.000 0.409 74 K N 0.281 120.767 120.400 0.144 0.000 2.130 74 K HA 0.578 4.898 4.320 0.000 0.000 0.268 74 K C 0.018 176.776 176.600 0.263 0.000 0.983 74 K CA -0.592 55.770 56.287 0.126 0.000 0.893 74 K CB 0.379 32.895 32.500 0.028 0.000 1.066 74 K HN 0.536 nan 8.250 nan 0.000 0.450 75 N N -0.138 118.675 118.700 0.188 0.000 2.604 75 N HA 0.238 4.979 4.740 0.000 0.000 0.297 75 N C 0.908 176.558 175.510 0.233 0.000 1.266 75 N CA -0.153 53.069 53.050 0.288 0.000 0.961 75 N CB 0.891 39.461 38.487 0.137 0.000 1.166 75 N HN 0.260 nan 8.380 nan 0.000 0.601 76 V N 0.239 120.354 119.914 0.335 0.000 2.295 76 V HA -0.221 3.899 4.120 0.000 0.000 0.246 76 V C 2.006 178.042 176.094 -0.097 0.000 1.049 76 V CA 1.964 64.408 62.300 0.240 0.000 1.024 76 V CB -0.765 31.278 31.823 0.366 0.000 0.648 76 V HN 0.698 nan 8.190 nan 0.000 0.447 77 K N -0.418 119.828 120.400 -0.257 0.000 2.026 77 K HA -0.192 4.128 4.320 0.000 0.000 0.208 77 K C 1.943 178.431 176.600 -0.185 0.000 1.048 77 K CA 1.819 57.867 56.287 -0.397 0.000 0.929 77 K CB -0.497 31.721 32.500 -0.469 0.000 0.713 77 K HN 0.507 nan 8.250 nan 0.000 0.439 78 D N 1.073 121.379 120.400 -0.157 0.000 2.157 78 D HA -0.200 4.440 4.640 0.000 0.000 0.191 78 D C 1.482 177.637 176.300 -0.241 0.000 1.004 78 D CA 1.357 55.268 54.000 -0.147 0.000 0.854 78 D CB -0.110 40.631 40.800 -0.099 0.000 0.936 78 D HN 0.211 nan 8.370 nan 0.000 0.446 79 L N 0.402 121.365 121.223 -0.432 0.000 2.685 79 L HA 0.130 4.470 4.340 0.000 0.000 0.233 79 L C 0.391 176.844 176.870 -0.695 0.000 1.173 79 L CA -0.242 54.151 54.840 -0.745 0.000 0.961 79 L CB -0.453 40.762 42.059 -1.406 0.000 1.217 79 L HN 0.027 nan 8.230 nan 0.000 0.478 80 N N 0.939 119.474 118.700 -0.276 0.000 2.689 80 N HA -0.241 4.499 4.740 0.000 0.000 0.263 80 N C -0.686 174.888 175.510 0.107 0.000 0.987 80 N CA 0.670 53.718 53.050 -0.004 0.000 0.782 80 N CB -0.375 38.114 38.487 0.003 0.000 0.903 80 N HN 0.233 nan 8.380 nan 0.000 0.547 81 Y N 0.505 120.807 120.300 0.003 0.000 2.545 81 Y HA 0.412 4.963 4.550 0.001 0.000 0.324 81 Y C 1.031 176.995 175.900 0.105 0.000 1.220 81 Y CA -0.894 57.175 58.100 -0.051 0.000 1.290 81 Y CB 0.779 39.077 38.460 -0.270 0.000 1.355 81 Y HN 0.062 nan 8.280 nan 0.000 0.516 82 E N 0.267 120.593 120.200 0.209 0.000 2.232 82 E HA 0.600 4.950 4.350 0.000 0.000 0.265 82 E C -1.516 175.169 176.600 0.141 0.000 1.001 82 E CA -0.690 55.788 56.400 0.130 0.000 0.870 82 E CB 1.426 31.137 29.700 0.018 0.000 1.175 82 E HN 0.229 nan 8.360 nan 0.000 0.407 83 L N 1.538 122.806 121.223 0.075 0.000 2.362 83 L HA 0.441 4.781 4.340 0.000 0.000 0.271 83 L C -1.317 175.491 176.870 -0.103 0.000 1.002 83 L CA -0.749 54.084 54.840 -0.010 0.000 0.818 83 L CB 1.313 43.329 42.059 -0.071 0.000 1.298 83 L HN 0.326 nan 8.230 nan 0.000 0.420 84 L N 4.132 125.276 121.223 -0.132 0.000 2.319 84 L HA 0.624 4.965 4.340 0.000 0.000 0.281 84 L C -1.071 175.673 176.870 -0.210 0.000 1.005 84 L CA -0.229 54.518 54.840 -0.155 0.000 0.828 84 L CB 0.975 42.951 42.059 -0.138 0.000 1.227 84 L HN 0.296 nan 8.230 nan 0.000 0.415 85 I N 6.489 126.949 120.570 -0.184 0.000 2.321 85 I HA 0.428 4.599 4.170 0.000 0.000 0.291 85 I C -0.338 175.790 176.117 0.019 0.000 0.998 85 I CA -0.616 60.602 61.300 -0.137 0.000 1.227 85 I CB 1.479 39.360 38.000 -0.197 0.000 1.368 85 I HN 0.252 nan 8.210 nan 0.000 0.466 86 V N 4.952 124.847 119.914 -0.031 0.000 2.483 86 V HA 0.258 4.379 4.120 0.000 0.000 0.297 86 V C 0.398 176.516 176.094 0.041 0.000 1.027 86 V CA -0.663 61.623 62.300 -0.023 0.000 0.855 86 V CB 2.037 33.766 31.823 -0.157 0.000 0.995 86 V HN 0.862 nan 8.190 nan 0.000 0.424 87 S N 3.965 119.602 115.700 -0.106 0.000 2.533 87 S HA 0.293 4.763 4.470 0.000 0.000 0.282 87 S C -0.312 174.220 174.600 -0.113 0.000 1.304 87 S CA 0.045 58.137 58.200 -0.181 0.000 1.063 87 S CB 0.409 63.168 63.200 -0.735 0.000 0.881 87 S HN 0.754 nan 8.310 nan 0.000 0.493 88 Q N 4.544 124.353 119.800 0.015 0.000 2.650 88 Q HA 0.315 4.655 4.340 0.000 0.000 0.239 88 Q C -0.175 175.800 176.000 -0.041 0.000 0.893 88 Q CA -0.544 55.239 55.803 -0.032 0.000 0.755 88 Q CB 0.234 28.999 28.738 0.045 0.000 1.349 88 Q HN 0.754 nan 8.270 nan 0.000 0.461 89 F N 0.704 120.593 119.950 -0.102 0.000 2.661 89 F HA 0.157 4.684 4.527 0.000 0.000 0.298 89 F C 1.411 177.185 175.800 -0.043 0.000 1.137 89 F CA 0.840 58.823 58.000 -0.028 0.000 1.454 89 F CB -0.309 38.640 39.000 -0.084 0.000 1.103 89 F HN 0.426 nan 8.300 nan 0.000 0.577 90 T N -1.216 112.768 114.554 -0.951 0.000 3.098 90 T HA -0.025 4.325 4.350 0.000 0.000 0.266 90 T C 1.680 176.288 174.700 -0.153 0.000 1.145 90 T CA 0.921 62.641 62.100 -0.633 0.000 1.092 90 T CB -0.799 67.674 68.868 -0.657 0.000 0.908 90 T HN 0.514 nan 8.240 nan 0.000 0.526 91 L N -1.023 120.086 121.223 -0.190 0.000 2.201 91 L HA 0.161 4.501 4.340 0.000 0.000 0.212 91 L C 1.437 178.165 176.870 -0.238 0.000 1.105 91 L CA 0.893 55.595 54.840 -0.229 0.000 0.775 91 L CB -0.365 41.500 42.059 -0.323 0.000 0.913 91 L HN 0.235 nan 8.230 nan 0.000 0.440 92 F N -0.011 120.026 119.950 0.146 0.000 2.660 92 F HA 0.260 4.788 4.527 0.001 0.000 0.302 92 F C 1.618 177.565 175.800 0.243 0.000 1.103 92 F CA -0.891 57.219 58.000 0.183 0.000 1.340 92 F CB -0.622 38.479 39.000 0.169 0.000 1.048 92 F HN -0.148 nan 8.300 nan 0.000 0.551 93 G N 1.225 110.285 108.800 0.434 0.000 2.340 93 G HA2 -0.029 3.931 3.960 0.000 0.000 0.245 93 G HA3 -0.029 3.931 3.960 0.000 0.000 0.245 93 G C -0.118 174.793 174.900 0.019 0.000 1.294 93 G CA -0.304 44.938 45.100 0.237 0.000 0.896 93 G HN 0.200 nan 8.290 nan 0.000 0.522 94 N N 0.271 118.889 118.700 -0.136 0.000 2.487 94 N HA 0.369 5.109 4.740 0.000 0.000 0.292 94 N C 0.453 175.891 175.510 -0.118 0.000 1.108 94 N CA -0.082 52.926 53.050 -0.070 0.000 0.956 94 N CB 1.530 39.989 38.487 -0.047 0.000 1.176 94 N HN 0.444 nan 8.380 nan 0.000 0.484 95 T N -0.963 113.552 114.554 -0.064 0.000 3.488 95 T HA 0.247 4.598 4.350 0.000 0.000 0.312 95 T C 0.868 175.543 174.700 -0.041 0.000 0.931 95 T CA -0.409 61.651 62.100 -0.066 0.000 0.982 95 T CB 0.063 68.896 68.868 -0.059 0.000 1.198 95 T HN 0.440 nan 8.240 nan 0.000 0.545 96 K N 1.377 121.761 120.400 -0.026 0.000 2.228 96 K HA 0.131 4.451 4.320 0.000 0.000 0.202 96 K C 2.381 178.973 176.600 -0.013 0.000 1.051 96 K CA 1.123 57.403 56.287 -0.012 0.000 0.960 96 K CB -0.081 32.421 32.500 0.003 0.000 0.743 96 K HN 0.529 nan 8.250 nan 0.000 0.458 97 K N 1.179 121.568 120.400 -0.018 0.000 2.521 97 K HA 0.152 4.472 4.320 0.000 0.000 0.182 97 K C 1.606 178.195 176.600 -0.019 0.000 1.096 97 K CA 0.828 57.106 56.287 -0.014 0.000 1.167 97 K CB -1.415 31.078 32.500 -0.011 0.000 1.596 97 K HN 0.234 nan 8.250 nan 0.000 0.467 98 G N -0.232 108.554 108.800 -0.023 0.000 3.224 98 G HA2 0.237 4.198 3.960 0.000 0.000 0.161 98 G HA3 0.237 4.198 3.960 0.000 0.000 0.161 98 G C 0.464 175.347 174.900 -0.029 0.000 1.872 98 G CA 0.720 45.806 45.100 -0.022 0.000 1.012 98 G HN 0.509 nan 8.290 nan 0.000 0.504 99 N N -1.367 117.315 118.700 -0.031 0.000 2.142 99 N HA 0.137 4.877 4.740 0.000 0.000 0.233 99 N C -0.568 174.920 175.510 -0.037 0.000 1.335 99 N CA -0.192 52.838 53.050 -0.033 0.000 0.837 99 N CB 0.927 39.401 38.487 -0.023 0.000 1.238 99 N HN 0.336 nan 8.380 nan 0.000 0.501 100 K N 1.786 122.158 120.400 -0.047 0.000 2.339 100 K HA 0.428 4.748 4.320 0.000 0.000 0.264 100 K C -2.412 174.112 176.600 -0.127 0.000 0.986 100 K CA -1.569 54.682 56.287 -0.059 0.000 0.866 100 K CB 1.125 33.603 32.500 -0.038 0.000 1.103 100 K HN -0.162 nan 8.250 nan 0.000 0.441 101 P HA -0.013 nan 4.420 nan 0.000 0.272 101 P C -1.141 175.776 177.300 -0.639 0.000 1.239 101 P CA 0.072 62.936 63.100 -0.393 0.000 0.807 101 P CB 0.406 31.881 31.700 -0.375 0.000 0.951 102 D N -1.256 118.537 120.400 -1.013 0.000 2.927 102 D HA 0.417 5.057 4.640 0.000 0.000 0.219 102 D C -1.577 174.082 176.300 -1.069 0.000 1.248 102 D CA -0.329 53.147 54.000 -0.874 0.000 0.861 102 D CB 0.660 41.207 40.800 -0.422 0.000 1.677 102 D HN 0.063 nan 8.370 nan 0.000 0.511 103 F N 1.616 121.359 119.950 -0.346 0.000 2.688 103 F HA 0.312 4.839 4.527 0.000 0.000 0.376 103 F C 1.039 176.790 175.800 -0.081 0.000 1.428 103 F CA -0.363 57.597 58.000 -0.066 0.000 1.156 103 F CB 0.266 39.368 39.000 0.170 0.000 1.141 103 F HN 0.474 nan 8.300 nan 0.000 0.521 104 H N -1.047 118.101 119.070 0.131 0.000 2.520 104 H HA 0.102 4.659 4.556 0.001 0.000 0.279 104 H C 1.649 176.957 175.328 -0.033 0.000 0.990 104 H CA 0.651 56.726 56.048 0.045 0.000 1.288 104 H CB 0.565 30.335 29.762 0.014 0.000 1.446 104 H HN 0.224 nan 8.280 nan 0.000 0.538 105 L N 0.457 121.694 121.223 0.023 0.000 2.179 105 L HA 0.098 4.439 4.340 0.000 0.000 0.208 105 L C 1.320 177.869 176.870 -0.535 0.000 1.096 105 L CA 0.265 54.917 54.840 -0.313 0.000 0.779 105 L CB -0.089 41.742 42.059 -0.380 0.000 0.922 105 L HN 0.117 nan 8.230 nan 0.000 0.443 106 A N 0.911 123.626 122.820 -0.176 0.000 2.491 106 A HA 0.428 4.748 4.320 0.000 0.000 0.261 106 A C 0.755 178.310 177.584 -0.049 0.000 1.101 106 A CA -0.004 52.009 52.037 -0.040 0.000 0.772 106 A CB -0.518 18.682 19.000 0.333 0.000 1.043 106 A HN 0.282 nan 8.150 nan 0.000 0.501 107 K N 3.360 123.723 120.400 -0.060 0.000 2.511 107 K HA 0.086 4.406 4.320 0.000 0.000 0.280 107 K C 0.447 177.064 176.600 0.028 0.000 1.008 107 K CA 0.358 56.632 56.287 -0.021 0.000 1.050 107 K CB -0.050 32.445 32.500 -0.008 0.000 0.889 107 K HN 0.897 nan 8.250 nan 0.000 0.484 108 E N 3.147 123.353 120.200 0.010 0.000 2.760 108 E HA -0.093 4.257 4.350 0.000 0.000 0.268 108 E C -1.436 175.189 176.600 0.042 0.000 0.935 108 E CA -0.856 55.553 56.400 0.014 0.000 0.960 108 E CB 0.606 30.311 29.700 0.009 0.000 0.931 108 E HN 0.431 nan 8.360 nan 0.000 0.483 109 P HA -0.196 nan 4.420 nan 0.000 0.216 109 P C 0.837 178.165 177.300 0.046 0.000 1.157 109 P CA 1.356 64.513 63.100 0.096 0.000 0.880 109 P CB 0.180 31.911 31.700 0.052 0.000 0.791 110 N N -0.836 117.868 118.700 0.007 0.000 2.025 110 N HA -0.190 4.550 4.740 0.000 0.000 0.194 110 N C 2.064 177.562 175.510 -0.021 0.000 1.044 110 N CA 2.133 55.168 53.050 -0.025 0.000 0.851 110 N CB -1.154 37.328 38.487 -0.010 0.000 1.036 110 N HN 0.267 nan 8.380 nan 0.000 0.422 111 E N 1.009 121.221 120.200 0.019 0.000 2.072 111 E HA 0.027 4.377 4.350 0.000 0.000 0.191 111 E C 2.103 178.769 176.600 0.110 0.000 0.985 111 E CA 1.536 57.967 56.400 0.051 0.000 0.801 111 E CB -1.072 28.652 29.700 0.040 0.000 0.750 111 E HN 0.455 nan 8.360 nan 0.000 0.452 112 A N 0.588 123.486 122.820 0.130 0.000 1.892 112 A HA -0.049 4.272 4.320 0.000 0.000 0.218 112 A C 2.502 180.244 177.584 0.263 0.000 1.188 112 A CA 2.123 54.320 52.037 0.267 0.000 0.631 112 A CB -0.690 18.510 19.000 0.333 0.000 0.822 112 A HN 0.789 nan 8.150 nan 0.000 0.447 113 L N 0.224 121.366 121.223 -0.136 0.000 2.013 113 L HA -0.202 4.138 4.340 0.000 0.000 0.212 113 L C 2.240 179.069 176.870 -0.068 0.000 1.073 113 L CA 2.207 56.679 54.840 -0.614 0.000 0.753 113 L CB -0.487 41.033 42.059 -0.899 0.000 0.890 113 L HN 0.502 nan 8.230 nan 0.000 0.432 114 I N -1.774 118.816 120.570 0.032 0.000 2.202 114 I HA -0.279 3.892 4.170 0.000 0.000 0.242 114 I C 2.431 178.679 176.117 0.219 0.000 1.091 114 I CA 1.606 62.966 61.300 0.101 0.000 1.368 114 I CB -0.685 37.364 38.000 0.083 0.000 1.058 114 I HN 0.243 nan 8.210 nan 0.000 0.410 115 F N 1.198 121.242 119.950 0.157 0.000 2.087 115 F HA -0.374 4.153 4.527 0.000 0.000 0.299 115 F C 2.693 178.683 175.800 0.317 0.000 1.100 115 F CA 1.997 60.145 58.000 0.248 0.000 1.226 115 F CB -0.424 38.736 39.000 0.266 0.000 0.983 115 F HN 0.015 nan 8.300 nan 0.000 0.479 116 Y N 1.496 122.000 120.300 0.339 0.000 2.070 116 Y HA -0.341 4.209 4.550 0.000 0.000 0.280 116 Y C 2.422 178.434 175.900 0.187 0.000 1.148 116 Y CA 2.294 60.568 58.100 0.291 0.000 1.125 116 Y CB -0.943 37.779 38.460 0.437 0.000 0.975 116 Y HN 0.040 nan 8.280 nan 0.000 0.492 117 N N 0.706 119.537 118.700 0.218 0.000 2.137 117 N HA -0.225 4.515 4.740 0.000 0.000 0.190 117 N C 1.847 177.365 175.510 0.013 0.000 1.017 117 N CA 1.679 54.778 53.050 0.081 0.000 0.859 117 N CB -0.439 38.115 38.487 0.112 0.000 1.002 117 N HN 0.443 nan 8.380 nan 0.000 0.428 118 K N 0.842 121.258 120.400 0.026 0.000 2.026 118 K HA -0.016 4.305 4.320 0.000 0.000 0.208 118 K C 2.114 178.806 176.600 0.154 0.000 1.048 118 K CA 0.820 57.112 56.287 0.007 0.000 0.929 118 K CB -0.085 32.356 32.500 -0.099 0.000 0.713 118 K HN 0.081 nan 8.250 nan 0.000 0.439 119 I N 1.197 121.825 120.570 0.098 0.000 2.127 119 I HA -0.329 3.841 4.170 0.000 0.000 0.241 119 I C 2.103 178.274 176.117 0.091 0.000 1.075 119 I CA 0.988 62.299 61.300 0.018 0.000 1.334 119 I CB -0.372 37.554 38.000 -0.125 0.000 1.040 119 I HN 0.212 nan 8.210 nan 0.000 0.405 120 I N 0.621 121.185 120.570 -0.010 0.000 2.264 120 I HA -0.308 3.862 4.170 0.000 0.000 0.248 120 I C 2.199 178.391 176.117 0.126 0.000 1.111 120 I CA 1.700 63.033 61.300 0.055 0.000 1.382 120 I CB -1.387 36.536 38.000 -0.127 0.000 1.060 120 I HN 0.306 nan 8.210 nan 0.000 0.418 121 D N 0.503 120.953 120.400 0.082 0.000 2.084 121 D HA -0.215 4.426 4.640 0.000 0.000 0.194 121 D C 2.079 178.445 176.300 0.111 0.000 0.990 121 D CA 1.253 55.301 54.000 0.080 0.000 0.826 121 D CB -0.086 40.740 40.800 0.043 0.000 0.971 121 D HN 0.271 nan 8.370 nan 0.000 0.453 122 E N 0.258 120.540 120.200 0.137 0.000 2.070 122 E HA -0.189 4.161 4.350 0.000 0.000 0.197 122 E C 2.002 178.632 176.600 0.050 0.000 1.004 122 E CA 0.946 57.410 56.400 0.106 0.000 0.805 122 E CB -0.583 29.199 29.700 0.137 0.000 0.744 122 E HN 0.183 nan 8.360 nan 0.000 0.451 123 F N 1.172 121.138 119.950 0.027 0.000 2.087 123 F HA -0.242 4.286 4.527 0.001 0.000 0.299 123 F C 2.193 178.039 175.800 0.078 0.000 1.100 123 F CA 1.877 59.900 58.000 0.038 0.000 1.226 123 F CB -0.248 38.759 39.000 0.013 0.000 0.983 123 F HN 0.065 nan 8.300 nan 0.000 0.479 124 K N 0.083 120.630 120.400 0.245 0.000 2.057 124 K HA -0.139 4.181 4.320 0.000 0.000 0.206 124 K C 2.445 179.115 176.600 0.117 0.000 1.050 124 K CA 1.505 57.877 56.287 0.141 0.000 0.935 124 K CB -0.643 31.902 32.500 0.074 0.000 0.715 124 K HN 0.270 nan 8.250 nan 0.000 0.439 125 K N 2.121 122.582 120.400 0.102 0.000 1.978 125 K HA -0.229 4.091 4.320 0.000 0.000 0.214 125 K C 2.036 178.691 176.600 0.092 0.000 1.049 125 K CA 1.870 58.204 56.287 0.078 0.000 0.939 125 K CB -1.171 31.367 32.500 0.064 0.000 0.721 125 K HN 0.306 nan 8.250 nan 0.000 0.441 126 Q N -2.203 117.652 119.800 0.091 0.000 2.135 126 Q HA -0.119 4.221 4.340 0.000 0.000 0.204 126 Q C 1.782 177.882 176.000 0.167 0.000 0.981 126 Q CA 1.765 57.617 55.803 0.081 0.000 0.856 126 Q CB -0.160 28.584 28.738 0.011 0.000 0.902 126 Q HN 0.725 nan 8.270 nan 0.000 0.425 127 Y N -0.049 120.289 120.300 0.063 0.000 2.744 127 Y HA 0.300 4.850 4.550 0.000 0.000 0.150 127 Y C -0.079 175.850 175.900 0.048 0.000 0.892 127 Y CA -0.399 57.740 58.100 0.065 0.000 1.598 127 Y CB 0.177 38.701 38.460 0.107 0.000 1.096 127 Y HN -0.038 nan 8.280 nan 0.000 0.405 128 N N 0.721 119.390 118.700 -0.051 0.000 2.336 128 N HA 0.141 4.881 4.740 0.000 0.000 0.290 128 N C -0.149 175.251 175.510 -0.183 0.000 1.058 128 N CA -0.227 52.702 53.050 -0.202 0.000 0.865 128 N CB 1.169 39.418 38.487 -0.396 0.000 1.581 128 N HN 0.407 nan 8.380 nan 0.000 0.480 129 D N 1.084 121.432 120.400 -0.086 0.000 2.203 129 D HA -0.187 4.453 4.640 0.000 0.000 0.199 129 D C 0.080 176.326 176.300 -0.090 0.000 0.997 129 D CA 1.388 55.352 54.000 -0.060 0.000 0.863 129 D CB 0.323 41.103 40.800 -0.034 0.000 0.928 129 D HN 0.638 nan 8.370 nan 0.000 0.458 130 D N -1.147 119.174 120.400 -0.132 0.000 2.339 130 D HA 0.006 4.646 4.640 0.000 0.000 0.217 130 D C 1.656 177.859 176.300 -0.162 0.000 1.050 130 D CA 0.172 54.099 54.000 -0.121 0.000 0.856 130 D CB 0.267 41.005 40.800 -0.103 0.000 0.922 130 D HN 0.105 nan 8.370 nan 0.000 0.518 131 K N -0.026 120.214 120.400 -0.266 0.000 2.354 131 K HA 0.207 4.527 4.320 0.000 0.000 0.194 131 K C 0.366 176.877 176.600 -0.147 0.000 1.045 131 K CA -0.009 56.103 56.287 -0.293 0.000 1.026 131 K CB 0.697 32.734 32.500 -0.771 0.000 0.866 131 K HN 0.324 nan 8.250 nan 0.000 0.530 132 I N 2.556 123.055 120.570 -0.119 0.000 2.353 132 I HA 0.214 4.384 4.170 0.000 0.000 0.293 132 I C 0.172 176.242 176.117 -0.079 0.000 0.992 132 I CA -0.616 60.628 61.300 -0.092 0.000 1.268 132 I CB 0.969 38.934 38.000 -0.059 0.000 1.387 132 I HN -0.215 nan 8.210 nan 0.000 0.478 133 K N 6.986 127.334 120.400 -0.087 0.000 2.385 133 K HA 0.740 5.061 4.320 0.000 0.000 0.248 133 K C -0.423 176.149 176.600 -0.046 0.000 0.955 133 K CA -0.591 55.663 56.287 -0.054 0.000 0.816 133 K CB 3.205 35.674 32.500 -0.051 0.000 1.250 133 K HN 0.654 nan 8.250 nan 0.000 0.434 134 I N -3.185 117.388 120.570 0.005 0.000 3.457 134 I HA 0.762 4.932 4.170 0.000 0.000 0.307 134 I C 0.237 176.386 176.117 0.053 0.000 1.138 134 I CA -1.137 60.202 61.300 0.065 0.000 0.974 134 I CB 1.854 39.959 38.000 0.175 0.000 1.324 134 I HN 0.517 nan 8.210 nan 0.000 0.485 135 G N 0.417 109.262 108.800 0.076 0.000 2.795 135 G HA2 0.462 4.423 3.960 0.000 0.000 0.267 135 G HA3 0.462 4.423 3.960 0.000 0.000 0.267 135 G C -1.328 173.609 174.900 0.061 0.000 1.362 135 G CA -0.820 44.298 45.100 0.029 0.000 1.048 135 G HN 0.723 nan 8.290 nan 0.000 0.547 136 K N 0.333 120.755 120.400 0.037 0.000 2.299 136 K HA 0.303 4.623 4.320 0.000 0.000 0.268 136 K C -0.581 176.062 176.600 0.072 0.000 1.075 136 K CA -0.633 55.698 56.287 0.073 0.000 0.936 136 K CB 0.256 32.794 32.500 0.064 0.000 1.228 136 K HN 0.301 nan 8.250 nan 0.000 0.454 137 F N 3.172 123.095 119.950 -0.045 0.000 2.623 137 F HA -0.049 4.478 4.527 0.000 0.000 0.381 137 F C 1.504 177.274 175.800 -0.050 0.000 1.081 137 F CA 2.207 60.145 58.000 -0.104 0.000 1.293 137 F CB 0.491 39.422 39.000 -0.114 0.000 1.006 137 F HN 0.943 nan 8.300 nan 0.000 0.578 138 G N 2.889 111.554 108.800 -0.225 0.000 2.196 138 G HA2 -0.381 3.579 3.960 0.000 0.000 0.268 138 G HA3 -0.381 3.579 3.960 0.000 0.000 0.268 138 G C 0.016 174.932 174.900 0.028 0.000 0.975 138 G CA 0.475 45.561 45.100 -0.024 0.000 0.648 138 G HN 0.704 nan 8.290 nan 0.000 0.538 139 N N -0.780 117.937 118.700 0.029 0.000 2.508 139 N HA 0.496 5.236 4.740 0.000 0.000 0.285 139 N C -0.174 175.376 175.510 0.066 0.000 1.144 139 N CA -0.642 52.448 53.050 0.067 0.000 0.978 139 N CB 0.493 39.025 38.487 0.075 0.000 1.180 139 N HN 0.313 nan 8.380 nan 0.000 0.484 140 Y N 1.256 121.557 120.300 0.003 0.000 2.465 140 Y HA 0.250 4.800 4.550 -0.000 0.000 0.331 140 Y C -0.333 175.569 175.900 0.002 0.000 1.102 140 Y CA 0.053 58.154 58.100 0.001 0.000 1.358 140 Y CB 0.248 38.712 38.460 0.006 0.000 1.213 140 Y HN 0.379 nan 8.280 nan 0.000 0.525 141 M N 4.917 124.172 119.600 -0.575 0.000 2.724 141 M HA 0.303 4.783 4.480 0.000 0.000 0.310 141 M C -1.159 174.807 176.300 -0.557 0.000 1.217 141 M CA -0.881 54.189 55.300 -0.383 0.000 0.894 141 M CB 2.058 34.538 32.600 -0.199 0.000 1.719 141 M HN 0.717 nan 8.290 nan 0.000 0.479 142 N N 1.226 119.799 118.700 -0.212 0.000 2.504 142 N HA 0.548 5.288 4.740 0.000 0.000 0.280 142 N C -1.948 173.529 175.510 -0.055 0.000 1.052 142 N CA -0.309 52.672 53.050 -0.115 0.000 0.887 142 N CB 1.097 39.601 38.487 0.028 0.000 1.323 142 N HN 0.513 nan 8.380 nan 0.000 0.509 143 I N 1.541 122.085 120.570 -0.043 0.000 2.389 143 I HA 0.329 4.499 4.170 0.000 0.000 0.288 143 I C -0.741 175.381 176.117 0.008 0.000 0.999 143 I CA -0.873 60.420 61.300 -0.011 0.000 1.129 143 I CB 1.681 39.688 38.000 0.012 0.000 1.288 143 I HN 0.321 nan 8.210 nan 0.000 0.444 144 D N 6.592 126.994 120.400 0.004 0.000 2.428 144 D HA 0.301 4.942 4.640 0.000 0.000 0.221 144 D C -0.324 175.980 176.300 0.007 0.000 1.123 144 D CA -0.033 53.972 54.000 0.008 0.000 0.869 144 D CB 1.874 42.677 40.800 0.004 0.000 1.032 144 D HN 0.069 nan 8.370 nan 0.000 0.506 145 V N 2.160 122.086 119.914 0.020 0.000 2.472 145 V HA 0.340 4.461 4.120 0.000 0.000 0.290 145 V C 0.667 176.771 176.094 0.017 0.000 1.037 145 V CA -0.451 61.862 62.300 0.022 0.000 0.908 145 V CB 1.949 33.805 31.823 0.055 0.000 0.985 145 V HN 0.389 nan 8.190 nan 0.000 0.454 146 T N 4.603 119.163 114.554 0.009 0.000 2.947 146 T HA 0.275 4.626 4.350 0.000 0.000 0.337 146 T C 0.109 174.818 174.700 0.014 0.000 1.139 146 T CA -0.414 61.692 62.100 0.009 0.000 0.992 146 T CB -0.361 68.507 68.868 0.001 0.000 1.043 146 T HN 0.581 nan 8.240 nan 0.000 0.498 147 N N 3.163 121.874 118.700 0.018 0.000 2.497 147 N HA 0.040 4.780 4.740 0.000 0.000 0.268 147 N C -0.483 175.035 175.510 0.014 0.000 1.171 147 N CA -0.026 53.035 53.050 0.019 0.000 0.948 147 N CB 1.023 39.522 38.487 0.021 0.000 1.069 147 N HN 0.522 nan 8.380 nan 0.000 0.460 148 D N 1.897 122.305 120.400 0.013 0.000 2.493 148 D HA 0.407 5.048 4.640 0.000 0.000 0.235 148 D C 0.712 177.003 176.300 -0.014 0.000 1.117 148 D CA -0.299 53.710 54.000 0.015 0.000 0.930 148 D CB -0.138 40.697 40.800 0.059 0.000 1.010 148 D HN 0.775 nan 8.370 nan 0.000 0.514 149 G N 3.807 112.600 108.800 -0.011 0.000 2.535 149 G HA2 -0.073 3.887 3.960 0.000 0.000 0.095 149 G HA3 -0.073 3.887 3.960 0.000 0.000 0.095 149 G C -1.939 172.960 174.900 -0.001 0.000 2.409 149 G CA -0.414 44.674 45.100 -0.019 0.000 1.254 149 G HN 0.515 nan 8.290 nan 0.000 0.367 150 P HA 0.715 nan 4.420 nan 0.000 0.278 150 P C -1.057 176.257 177.300 0.022 0.000 1.266 150 P CA -0.551 62.555 63.100 0.010 0.000 0.807 150 P CB 1.839 33.549 31.700 0.016 0.000 1.094 151 V N 0.463 120.386 119.914 0.015 0.000 2.447 151 V HA 0.352 4.472 4.120 0.000 0.000 0.292 151 V C -0.516 175.601 176.094 0.038 0.000 1.021 151 V CA -0.407 61.926 62.300 0.056 0.000 0.850 151 V CB 1.543 33.383 31.823 0.028 0.000 1.005 151 V HN 0.624 nan 8.190 nan 0.000 0.426 152 T N 6.246 120.832 114.554 0.052 0.000 2.792 152 T HA 0.653 5.003 4.350 0.000 0.000 0.280 152 T C -0.552 174.179 174.700 0.052 0.000 0.990 152 T CA -0.394 61.736 62.100 0.049 0.000 0.960 152 T CB 1.448 70.341 68.868 0.042 0.000 0.939 152 T HN 0.257 nan 8.240 nan 0.000 0.439 153 I N 3.440 124.047 120.570 0.061 0.000 2.465 153 I HA 0.394 4.564 4.170 0.000 0.000 0.291 153 I C -0.855 175.335 176.117 0.121 0.000 1.014 153 I CA -1.309 60.027 61.300 0.060 0.000 1.093 153 I CB 1.638 39.646 38.000 0.014 0.000 1.267 153 I HN 0.687 nan 8.210 nan 0.000 0.431 154 Y N 7.179 127.475 120.300 -0.007 0.000 2.377 154 Y HA 0.712 5.262 4.550 0.000 0.000 0.339 154 Y C -0.893 175.015 175.900 0.013 0.000 1.011 154 Y CA -0.679 57.420 58.100 -0.000 0.000 1.093 154 Y CB 1.443 39.894 38.460 -0.015 0.000 1.201 154 Y HN 0.422 nan 8.280 nan 0.000 0.455 155 I N 5.159 125.318 120.570 -0.684 0.000 2.647 155 I HA 0.284 4.455 4.170 0.000 0.000 0.295 155 I C -1.594 174.098 176.117 -0.709 0.000 1.078 155 I CA -0.849 60.152 61.300 -0.499 0.000 1.048 155 I CB 2.247 40.160 38.000 -0.144 0.000 1.239 155 I HN 0.545 nan 8.210 nan 0.000 0.421 156 D N 2.847 123.003 120.400 -0.406 0.000 2.476 156 D HA 0.181 4.821 4.640 0.000 0.000 0.251 156 D C 0.847 177.088 176.300 -0.099 0.000 1.291 156 D CA -0.349 53.509 54.000 -0.237 0.000 0.939 156 D CB 1.482 42.221 40.800 -0.102 0.000 1.221 156 D HN 0.631 nan 8.370 nan 0.000 0.567 157 T N 0.415 114.918 114.554 -0.085 0.000 3.077 157 T HA -0.149 4.202 4.350 0.000 0.000 0.269 157 T C 1.079 175.814 174.700 0.058 0.000 1.146 157 T CA 0.857 62.907 62.100 -0.085 0.000 1.091 157 T CB -0.273 68.574 68.868 -0.035 0.000 0.892 157 T HN 0.331 nan 8.240 nan 0.000 0.533 158 H N 1.344 120.378 119.070 -0.059 0.000 2.547 158 H HA 0.351 4.908 4.556 0.001 0.000 0.274 158 H C -0.041 175.255 175.328 -0.053 0.000 1.024 158 H CA -0.776 55.233 56.048 -0.065 0.000 1.155 158 H CB -0.298 29.435 29.762 -0.048 0.000 1.344 158 H HN 0.535 nan 8.280 nan 0.000 0.598 159 D N 0.000 120.425 120.400 0.042 0.000 6.856 159 D HA 0.000 4.640 4.640 0.000 0.000 0.175 159 D CA 0.000 54.002 54.000 0.003 0.000 0.868 159 D CB 0.000 40.810 40.800 0.017 0.000 0.688 159 D HN 0.000 nan 8.370 nan 0.000 0.683