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 2fug_1_X DATA FIRST_RESID 15 DATA SEQUENCE EREGILFTTL EKLVAWGRSN SLWPATFGLA CCAIEMMAST DAXXXXXXXX DATA SEQUENCE XXXXXXXXXQ ADVMIVAGRL SKKMAPVMRR VWEQMPDPKW VISMGACASS DATA SEQUENCE GGMFNNYAIV QNVDSVVPVD VYVPGCPPRP EALIYAVMQL QKKVRGQAYN DATA SEQUENCE ERGERLPPVA A 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 15 E HA 0.000 nan 4.350 nan 0.000 0.291 15 E C 0.000 176.423 176.600 -0.295 0.000 1.382 15 E CA 0.000 56.261 56.400 -0.232 0.000 0.976 15 E CB 0.000 29.632 29.700 -0.114 0.000 0.812 16 R N 2.004 122.264 120.500 -0.401 0.000 2.317 16 R HA -0.248 4.092 4.340 -0.000 0.000 0.222 16 R C 0.479 176.876 176.300 0.160 0.000 1.087 16 R CA 2.692 58.658 56.100 -0.223 0.000 0.840 16 R CB -0.738 29.520 30.300 -0.070 0.000 0.874 16 R HN 0.759 nan 8.270 nan 0.000 0.418 17 E N 0.223 120.479 120.200 0.093 0.000 2.405 17 E HA 0.104 4.454 4.350 -0.000 0.000 0.194 17 E C 0.433 177.090 176.600 0.094 0.000 1.149 17 E CA 0.096 56.562 56.400 0.110 0.000 0.933 17 E CB -0.165 29.574 29.700 0.065 0.000 1.028 17 E HN 0.419 nan 8.360 nan 0.000 0.487 18 G N 0.526 109.390 108.800 0.107 0.000 2.476 18 G HA2 0.123 4.083 3.960 -0.000 0.000 0.269 18 G HA3 0.123 4.083 3.960 -0.000 0.000 0.269 18 G C 0.870 175.830 174.900 0.100 0.000 1.195 18 G CA -0.603 44.546 45.100 0.083 0.000 0.843 18 G HN 0.118 nan 8.290 nan 0.000 0.545 19 I N 0.838 121.446 120.570 0.064 0.000 2.248 19 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 19 I C 2.593 178.747 176.117 0.061 0.000 1.107 19 I CA 0.704 62.036 61.300 0.053 0.000 1.373 19 I CB -0.182 37.837 38.000 0.032 0.000 1.055 19 I HN 0.400 nan 8.210 nan 0.000 0.418 20 L N 0.502 121.773 121.223 0.078 0.000 1.961 20 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 20 L C 2.325 179.272 176.870 0.128 0.000 1.072 20 L CA 1.987 56.879 54.840 0.087 0.000 0.749 20 L CB -0.958 41.155 42.059 0.090 0.000 0.889 20 L HN 0.114 nan 8.230 nan 0.000 0.432 21 F N -0.225 119.729 119.950 0.007 0.000 2.134 21 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 21 F C 2.336 178.146 175.800 0.016 0.000 1.097 21 F CA 2.024 60.030 58.000 0.011 0.000 1.264 21 F CB -0.715 38.292 39.000 0.011 0.000 1.001 21 F HN 0.115 nan 8.300 nan 0.000 0.479 22 T N -0.700 113.917 114.554 0.105 0.000 2.588 22 T HA -0.195 4.155 4.350 -0.000 0.000 0.261 22 T C 1.843 176.519 174.700 -0.041 0.000 1.069 22 T CA 2.411 64.521 62.100 0.017 0.000 1.172 22 T CB -0.768 68.139 68.868 0.065 0.000 0.863 22 T HN 0.224 nan 8.240 nan 0.000 0.408 23 T N 2.180 116.726 114.554 -0.013 0.000 2.918 23 T HA -0.058 4.292 4.350 -0.000 0.000 0.271 23 T C 1.736 176.401 174.700 -0.058 0.000 1.104 23 T CA 0.572 62.654 62.100 -0.029 0.000 1.114 23 T CB -0.349 68.507 68.868 -0.020 0.000 0.855 23 T HN 0.034 nan 8.240 nan 0.000 0.518 24 L N 1.577 122.746 121.223 -0.090 0.000 1.982 24 L HA -0.023 4.317 4.340 -0.000 0.000 0.206 24 L C 2.691 179.475 176.870 -0.144 0.000 1.078 24 L CA 1.885 56.654 54.840 -0.119 0.000 0.749 24 L CB -0.674 41.291 42.059 -0.156 0.000 0.894 24 L HN 0.371 nan 8.230 nan 0.000 0.436 25 E N 0.006 120.054 120.200 -0.254 0.000 2.130 25 E HA -0.348 4.002 4.350 -0.000 0.000 0.196 25 E C 1.897 178.457 176.600 -0.068 0.000 0.998 25 E CA 1.710 57.989 56.400 -0.202 0.000 0.806 25 E CB -0.535 28.984 29.700 -0.302 0.000 0.738 25 E HN 0.535 nan 8.360 nan 0.000 0.459 26 K N 1.011 121.383 120.400 -0.046 0.000 2.148 26 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 26 K C 1.952 178.584 176.600 0.055 0.000 1.050 26 K CA 1.192 57.493 56.287 0.022 0.000 0.942 26 K CB -0.290 32.222 32.500 0.020 0.000 0.724 26 K HN 0.243 nan 8.250 nan 0.000 0.446 27 L N 0.366 121.591 121.223 0.003 0.000 2.131 27 L HA 0.042 4.382 4.340 -0.000 0.000 0.206 27 L C 2.052 178.962 176.870 0.067 0.000 1.087 27 L CA 0.901 55.739 54.840 -0.003 0.000 0.767 27 L CB -0.105 41.919 42.059 -0.059 0.000 0.917 27 L HN 0.105 nan 8.230 nan 0.000 0.441 28 V N -0.257 119.677 119.914 0.033 0.000 2.237 28 V HA -0.306 3.814 4.120 -0.000 0.000 0.245 28 V C 2.728 178.881 176.094 0.098 0.000 1.046 28 V CA 1.698 64.027 62.300 0.047 0.000 1.007 28 V CB -1.270 30.552 31.823 -0.003 0.000 0.638 28 V HN 0.545 nan 8.190 nan 0.000 0.445 29 A N 0.312 123.190 122.820 0.096 0.000 1.873 29 A HA -0.318 4.002 4.320 -0.000 0.000 0.218 29 A C 2.155 179.816 177.584 0.127 0.000 1.193 29 A CA 2.243 54.346 52.037 0.110 0.000 0.629 29 A CB -1.099 17.963 19.000 0.102 0.000 0.826 29 A HN 0.794 nan 8.150 nan 0.000 0.447 30 W N 1.063 122.349 121.300 -0.023 0.000 2.308 30 W HA -0.190 4.470 4.660 -0.000 0.000 0.301 30 W C 1.850 178.348 176.519 -0.035 0.000 1.220 30 W CA 2.133 59.458 57.345 -0.033 0.000 1.240 30 W CB -0.970 28.473 29.460 -0.029 0.000 1.142 30 W HN 0.294 nan 8.180 nan 0.000 0.521 31 G N 0.751 109.740 108.800 0.316 0.000 2.464 31 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.214 31 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.214 31 G C 1.698 176.620 174.900 0.038 0.000 1.218 31 G CA 0.963 46.181 45.100 0.196 0.000 0.794 31 G HN 0.257 nan 8.290 nan 0.000 0.542 32 R N 0.505 121.033 120.500 0.047 0.000 2.355 32 R HA -0.055 4.285 4.340 -0.000 0.000 0.219 32 R C 2.651 178.908 176.300 -0.072 0.000 1.107 32 R CA 1.007 57.127 56.100 0.033 0.000 1.021 32 R CB -0.160 30.216 30.300 0.126 0.000 0.852 32 R HN 0.427 nan 8.270 nan 0.000 0.475 33 S N 0.212 115.828 115.700 -0.140 0.000 2.383 33 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 33 S C 1.072 175.513 174.600 -0.265 0.000 1.026 33 S CA 1.467 59.505 58.200 -0.271 0.000 0.981 33 S CB 0.033 63.012 63.200 -0.368 0.000 0.818 33 S HN 0.436 nan 8.310 nan 0.000 0.472 34 N N 0.556 119.129 118.700 -0.213 0.000 2.236 34 N HA 0.159 4.899 4.740 -0.000 0.000 0.196 34 N C 0.689 176.148 175.510 -0.086 0.000 1.114 34 N CA 0.584 53.538 53.050 -0.160 0.000 0.859 34 N CB 0.611 38.999 38.487 -0.166 0.000 0.982 34 N HN 0.441 nan 8.380 nan 0.000 0.493 35 S N 0.130 115.790 115.700 -0.067 0.000 2.602 35 S HA 0.255 4.725 4.470 -0.000 0.000 0.246 35 S C 0.060 174.668 174.600 0.015 0.000 1.009 35 S CA -0.551 57.620 58.200 -0.048 0.000 1.052 35 S CB -0.686 62.490 63.200 -0.040 0.000 0.778 35 S HN 0.092 nan 8.310 nan 0.000 0.455 36 L N 2.019 123.259 121.223 0.028 0.000 2.360 36 L HA 0.337 4.677 4.340 -0.000 0.000 0.276 36 L C -0.118 176.948 176.870 0.326 0.000 1.121 36 L CA -0.368 54.531 54.840 0.097 0.000 0.845 36 L CB 0.524 42.553 42.059 -0.049 0.000 1.143 36 L HN 0.562 nan 8.230 nan 0.000 0.452 37 W N 6.581 127.896 121.300 0.025 0.000 2.351 37 W HA 0.298 4.958 4.660 -0.000 0.000 0.320 37 W C -2.211 174.331 176.519 0.038 0.000 0.947 37 W CA -2.152 55.208 57.345 0.025 0.000 1.565 37 W CB 1.684 31.162 29.460 0.031 0.000 1.409 37 W HN 0.301 nan 8.180 nan 0.000 0.399 38 P HA -0.081 nan 4.420 nan 0.000 0.257 38 P C -0.358 176.790 177.300 -0.253 0.000 1.189 38 P CA 0.759 63.779 63.100 -0.135 0.000 0.780 38 P CB 0.640 32.249 31.700 -0.150 0.000 0.772 39 A N 3.219 125.975 122.820 -0.106 0.000 2.923 39 A HA 0.315 4.635 4.320 -0.000 0.000 0.343 39 A C 0.543 178.125 177.584 -0.002 0.000 1.199 39 A CA -0.421 51.560 52.037 -0.094 0.000 0.878 39 A CB -0.367 18.611 19.000 -0.037 0.000 1.104 39 A HN 0.398 nan 8.150 nan 0.000 0.483 40 T N 0.467 115.011 114.554 -0.017 0.000 2.905 40 T HA 0.160 4.510 4.350 -0.000 0.000 0.299 40 T C -0.385 174.406 174.700 0.152 0.000 1.024 40 T CA 0.833 62.961 62.100 0.047 0.000 1.151 40 T CB -0.294 68.573 68.868 -0.002 0.000 0.987 40 T HN 0.681 nan 8.240 nan 0.000 0.535 41 F N 5.651 125.592 119.950 -0.015 0.000 2.523 41 F HA 0.572 5.099 4.527 -0.000 0.000 0.322 41 F C 0.376 176.169 175.800 -0.011 0.000 1.361 41 F CA -1.377 56.619 58.000 -0.007 0.000 1.151 41 F CB 0.033 39.039 39.000 0.010 0.000 1.391 41 F HN 0.718 nan 8.300 nan 0.000 0.566 42 G N 2.082 110.810 108.800 -0.121 0.000 2.539 42 G HA2 0.429 4.389 3.960 -0.000 0.000 0.258 42 G HA3 0.429 4.389 3.960 -0.000 0.000 0.258 42 G C 0.140 174.853 174.900 -0.310 0.000 1.202 42 G CA -0.399 44.580 45.100 -0.201 0.000 0.851 42 G HN 0.519 nan 8.290 nan 0.000 0.556 43 L N 0.414 121.481 121.223 -0.260 0.000 3.569 43 L HA 0.423 4.763 4.340 -0.000 0.000 0.178 43 L C 1.982 178.762 176.870 -0.151 0.000 1.286 43 L CA 0.181 54.876 54.840 -0.242 0.000 0.952 43 L CB -0.761 41.132 42.059 -0.278 0.000 1.540 43 L HN 0.596 nan 8.230 nan 0.000 0.661 44 A N 0.069 122.809 122.820 -0.134 0.000 3.293 44 A HA 0.042 4.362 4.320 -0.000 0.000 0.163 44 A C 1.962 179.506 177.584 -0.068 0.000 2.052 44 A CA 0.598 52.575 52.037 -0.100 0.000 1.062 44 A CB -0.905 18.029 19.000 -0.110 0.000 1.908 44 A HN 0.604 nan 8.150 nan 0.000 0.790 45 C N -1.188 118.085 119.300 -0.046 0.000 2.396 45 C HA -0.173 4.287 4.460 -0.000 0.000 0.277 45 C C 2.704 177.679 174.990 -0.024 0.000 1.231 45 C CA 0.436 59.439 59.018 -0.024 0.000 1.775 45 C CB -2.345 25.393 27.740 -0.003 0.000 2.036 45 C HN 0.653 nan 8.230 nan 0.000 0.484 46 C N 1.510 120.793 119.300 -0.027 0.000 2.413 46 C HA -0.064 4.396 4.460 -0.000 0.000 0.276 46 C C 3.361 178.331 174.990 -0.034 0.000 1.248 46 C CA 1.431 60.434 59.018 -0.025 0.000 1.742 46 C CB -1.576 26.147 27.740 -0.027 0.000 2.017 46 C HN 0.737 nan 8.230 nan 0.000 0.481 47 A N 0.157 122.945 122.820 -0.052 0.000 1.971 47 A HA -0.224 4.096 4.320 -0.000 0.000 0.222 47 A C 1.774 179.337 177.584 -0.036 0.000 1.182 47 A CA 2.253 54.258 52.037 -0.053 0.000 0.649 47 A CB -0.498 18.461 19.000 -0.068 0.000 0.818 47 A HN 0.545 nan 8.150 nan 0.000 0.458 48 I N -1.115 119.437 120.570 -0.030 0.000 2.480 48 I HA -0.045 4.125 4.170 -0.000 0.000 0.251 48 I C 2.135 178.242 176.117 -0.017 0.000 1.124 48 I CA 1.508 62.795 61.300 -0.022 0.000 1.444 48 I CB -0.395 37.594 38.000 -0.019 0.000 1.098 48 I HN 0.329 nan 8.210 nan 0.000 0.428 49 E N 0.689 120.881 120.200 -0.014 0.000 2.427 49 E HA -0.132 4.218 4.350 -0.000 0.000 0.196 49 E C 1.977 178.571 176.600 -0.010 0.000 1.028 49 E CA 0.638 57.032 56.400 -0.010 0.000 0.864 49 E CB -0.220 29.476 29.700 -0.006 0.000 0.813 49 E HN 0.544 nan 8.360 nan 0.000 0.514 50 M N -2.214 117.378 119.600 -0.014 0.000 2.509 50 M HA 0.279 4.759 4.480 -0.000 0.000 0.250 50 M C 1.378 177.667 176.300 -0.018 0.000 1.132 50 M CA 0.914 56.206 55.300 -0.014 0.000 1.080 50 M CB 0.178 32.769 32.600 -0.015 0.000 1.408 50 M HN -0.062 nan 8.290 nan 0.000 0.484 51 M N 0.483 120.071 119.600 -0.019 0.000 2.562 51 M HA 0.212 4.692 4.480 -0.000 0.000 0.257 51 M C 1.545 177.834 176.300 -0.018 0.000 1.099 51 M CA 0.719 56.006 55.300 -0.021 0.000 1.099 51 M CB -0.102 32.486 32.600 -0.020 0.000 1.427 51 M HN 0.562 nan 8.290 nan 0.000 0.489 52 A N -0.669 122.143 122.820 -0.014 0.000 2.302 52 A HA 0.140 4.460 4.320 -0.000 0.000 0.219 52 A C 1.479 179.057 177.584 -0.010 0.000 1.243 52 A CA 0.378 52.409 52.037 -0.010 0.000 0.856 52 A CB -0.271 18.724 19.000 -0.008 0.000 0.893 52 A HN 0.328 nan 8.150 nan 0.000 0.491 53 S N -0.759 114.933 115.700 -0.014 0.000 2.559 53 S HA 0.056 4.526 4.470 -0.000 0.000 0.226 53 S C 0.519 175.106 174.600 -0.021 0.000 1.000 53 S CA 0.054 58.246 58.200 -0.014 0.000 0.948 53 S CB 0.404 63.596 63.200 -0.014 0.000 0.870 53 S HN 0.442 nan 8.310 nan 0.000 0.497 54 T N 2.720 117.260 114.554 -0.023 0.000 3.273 54 T HA 0.233 4.583 4.350 -0.000 0.000 0.242 54 T C -0.725 173.966 174.700 -0.016 0.000 1.228 54 T CA -0.256 61.827 62.100 -0.028 0.000 1.173 54 T CB -0.309 68.537 68.868 -0.036 0.000 1.134 54 T HN 0.102 nan 8.240 nan 0.000 0.635 55 D N 1.962 122.356 120.400 -0.010 0.000 2.467 55 D HA 0.558 5.198 4.640 -0.000 0.000 0.220 55 D C 0.108 176.410 176.300 0.002 0.000 1.103 55 D CA -0.182 53.816 54.000 -0.003 0.000 0.886 55 D CB 0.450 41.249 40.800 -0.002 0.000 1.025 55 D HN 0.448 nan 8.370 nan 0.000 0.514 75 A N 1.177 124.114 122.820 0.195 0.000 2.449 75 A HA 0.789 5.109 4.320 -0.000 0.000 0.302 75 A C -1.410 176.271 177.584 0.163 0.000 1.048 75 A CA -0.365 51.827 52.037 0.257 0.000 0.708 75 A CB 1.362 20.449 19.000 0.144 0.000 1.274 75 A HN 0.654 nan 8.150 nan 0.000 0.410 76 D N -0.454 120.082 120.400 0.226 0.000 2.592 76 D HA 0.490 5.130 4.640 -0.000 0.000 0.263 76 D C -0.362 176.094 176.300 0.259 0.000 1.132 76 D CA -0.556 53.569 54.000 0.208 0.000 0.996 76 D CB 1.056 42.029 40.800 0.288 0.000 1.442 76 D HN 1.086 nan 8.370 nan 0.000 0.486 77 V N -0.594 119.528 119.914 0.346 0.000 5.775 77 V HA -0.237 3.883 4.120 -0.000 0.000 0.276 77 V C 0.090 176.301 176.094 0.196 0.000 0.650 77 V CA 1.066 63.566 62.300 0.333 0.000 0.954 77 V CB -2.184 29.793 31.823 0.257 0.000 1.077 77 V HN 0.784 nan 8.190 nan 0.000 0.455 78 M N 3.159 122.878 119.600 0.197 0.000 2.188 78 M HA 0.743 5.223 4.480 -0.000 0.000 0.357 78 M C -0.503 175.890 176.300 0.154 0.000 1.204 78 M CA 0.261 55.655 55.300 0.156 0.000 1.095 78 M CB 1.184 33.885 32.600 0.167 0.000 1.604 78 M HN 0.231 nan 8.290 nan 0.000 0.464 79 I N 4.437 125.082 120.570 0.125 0.000 2.315 79 I HA 0.342 4.512 4.170 -0.000 0.000 0.291 79 I C -0.760 175.432 176.117 0.125 0.000 1.006 79 I CA -1.041 60.318 61.300 0.098 0.000 1.265 79 I CB 1.524 39.556 38.000 0.053 0.000 1.387 79 I HN 0.556 nan 8.210 nan 0.000 0.475 80 V N 6.381 126.353 119.914 0.096 0.000 2.348 80 V HA 0.470 4.590 4.120 -0.000 0.000 0.270 80 V C 0.455 176.545 176.094 -0.005 0.000 1.037 80 V CA -0.422 61.918 62.300 0.067 0.000 0.872 80 V CB 0.999 32.864 31.823 0.069 0.000 1.002 80 V HN 0.831 nan 8.190 nan 0.000 0.464 81 A N 4.297 127.080 122.820 -0.061 0.000 2.536 81 A HA 0.908 5.228 4.320 -0.000 0.000 0.329 81 A C 0.358 177.880 177.584 -0.102 0.000 1.321 81 A CA 0.216 52.218 52.037 -0.058 0.000 0.804 81 A CB 0.486 19.462 19.000 -0.040 0.000 1.126 81 A HN 1.504 nan 8.150 nan 0.000 0.480 82 G N 1.354 110.102 108.800 -0.087 0.000 2.368 82 G HA2 0.264 4.224 3.960 -0.000 0.000 0.302 82 G HA3 0.264 4.224 3.960 -0.000 0.000 0.302 82 G C -1.094 173.741 174.900 -0.108 0.000 1.329 82 G CA -1.246 43.791 45.100 -0.106 0.000 0.935 82 G HN 0.850 nan 8.290 nan 0.000 0.590 83 R N 0.620 121.040 120.500 -0.135 0.000 2.343 83 R HA 0.273 4.613 4.340 -0.000 0.000 0.326 83 R C -0.056 176.150 176.300 -0.157 0.000 1.055 83 R CA -0.593 55.414 56.100 -0.156 0.000 0.961 83 R CB 1.005 31.142 30.300 -0.271 0.000 0.978 83 R HN 0.360 nan 8.270 nan 0.000 0.443 84 L N 3.725 124.880 121.223 -0.113 0.000 2.401 84 L HA 0.067 4.407 4.340 -0.000 0.000 0.283 84 L C 0.245 177.061 176.870 -0.090 0.000 1.151 84 L CA 0.452 55.235 54.840 -0.095 0.000 0.942 84 L CB 0.559 42.591 42.059 -0.045 0.000 1.283 84 L HN 0.718 nan 8.230 nan 0.000 0.442 85 S N 3.466 119.101 115.700 -0.110 0.000 2.569 85 S HA 0.014 4.484 4.470 -0.000 0.000 0.274 85 S C 1.363 175.923 174.600 -0.067 0.000 1.353 85 S CA 0.036 58.170 58.200 -0.111 0.000 1.023 85 S CB 0.751 63.884 63.200 -0.111 0.000 0.876 85 S HN 0.732 nan 8.310 nan 0.000 0.540 86 K N 1.819 122.178 120.400 -0.069 0.000 2.217 86 K HA -0.055 4.265 4.320 -0.000 0.000 0.202 86 K C 2.044 178.635 176.600 -0.014 0.000 1.051 86 K CA 0.942 57.209 56.287 -0.034 0.000 0.952 86 K CB -0.078 32.404 32.500 -0.030 0.000 0.736 86 K HN 0.572 nan 8.250 nan 0.000 0.453 87 K N 0.503 120.891 120.400 -0.021 0.000 2.155 87 K HA -0.100 4.220 4.320 -0.000 0.000 0.203 87 K C 2.016 178.622 176.600 0.011 0.000 1.052 87 K CA 0.868 57.153 56.287 -0.003 0.000 0.948 87 K CB 0.084 32.579 32.500 -0.009 0.000 0.728 87 K HN -0.050 nan 8.250 nan 0.000 0.448 88 M N 0.457 120.061 119.600 0.007 0.000 2.334 88 M HA 0.113 4.593 4.480 -0.000 0.000 0.266 88 M C 1.650 177.993 176.300 0.071 0.000 1.082 88 M CA 1.036 56.361 55.300 0.042 0.000 1.141 88 M CB -0.140 32.467 32.600 0.011 0.000 1.380 88 M HN 0.174 nan 8.290 nan 0.000 0.440 89 A N 2.042 124.885 122.820 0.038 0.000 1.870 89 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 89 A C -0.200 177.412 177.584 0.047 0.000 1.286 89 A CA 2.532 54.593 52.037 0.039 0.000 0.682 89 A CB -2.667 16.340 19.000 0.012 0.000 0.844 89 A HN 0.498 nan 8.150 nan 0.000 0.460 90 P HA -0.157 nan 4.420 nan 0.000 0.217 90 P C 1.607 178.932 177.300 0.042 0.000 1.148 90 P CA 1.983 65.103 63.100 0.033 0.000 0.834 90 P CB -0.317 31.399 31.700 0.027 0.000 0.783 91 V N 0.379 120.328 119.914 0.058 0.000 2.244 91 V HA -0.224 3.896 4.120 -0.000 0.000 0.244 91 V C 2.962 179.073 176.094 0.028 0.000 1.042 91 V CA 2.227 64.560 62.300 0.056 0.000 1.006 91 V CB -1.141 30.740 31.823 0.096 0.000 0.641 91 V HN 0.053 nan 8.190 nan 0.000 0.446 92 M N -0.089 119.573 119.600 0.102 0.000 2.144 92 M HA -0.277 4.203 4.480 -0.000 0.000 0.260 92 M C 2.257 178.559 176.300 0.004 0.000 1.067 92 M CA 2.240 57.551 55.300 0.018 0.000 1.095 92 M CB -0.183 32.623 32.600 0.343 0.000 1.365 92 M HN 0.289 nan 8.290 nan 0.000 0.406 93 R N 0.712 121.239 120.500 0.045 0.000 2.127 93 R HA -0.142 4.198 4.340 -0.000 0.000 0.228 93 R C 1.919 178.297 176.300 0.130 0.000 1.125 93 R CA 2.486 58.635 56.100 0.081 0.000 0.904 93 R CB -0.988 29.343 30.300 0.051 0.000 0.831 93 R HN 0.402 nan 8.270 nan 0.000 0.431 94 R N -0.419 120.120 120.500 0.065 0.000 2.154 94 R HA -0.125 4.215 4.340 -0.000 0.000 0.248 94 R C 2.083 178.389 176.300 0.010 0.000 1.155 94 R CA 1.608 57.731 56.100 0.039 0.000 0.979 94 R CB -0.505 29.803 30.300 0.013 0.000 0.869 94 R HN 0.177 nan 8.270 nan 0.000 0.452 95 V N -1.129 118.766 119.914 -0.032 0.000 3.041 95 V HA -0.155 3.965 4.120 -0.000 0.000 0.260 95 V C 1.553 177.632 176.094 -0.025 0.000 1.105 95 V CA 1.008 63.248 62.300 -0.101 0.000 1.125 95 V CB -0.333 31.309 31.823 -0.301 0.000 0.730 95 V HN 0.452 nan 8.190 nan 0.000 0.479 96 W N 1.267 122.483 121.300 -0.139 0.000 2.560 96 W HA 0.003 4.663 4.660 -0.000 0.000 0.303 96 W C 2.282 178.754 176.519 -0.078 0.000 1.151 96 W CA 1.180 58.464 57.345 -0.101 0.000 1.426 96 W CB -0.050 29.363 29.460 -0.077 0.000 1.135 96 W HN 0.189 nan 8.180 nan 0.000 0.522 97 E N -0.077 120.172 120.200 0.081 0.000 2.147 97 E HA -0.342 4.008 4.350 -0.000 0.000 0.199 97 E C 1.276 177.741 176.600 -0.225 0.000 1.005 97 E CA 1.323 57.644 56.400 -0.131 0.000 0.810 97 E CB -0.402 29.324 29.700 0.044 0.000 0.736 97 E HN 0.312 nan 8.360 nan 0.000 0.460 98 Q N 0.422 120.137 119.800 -0.141 0.000 2.639 98 Q HA 0.114 4.454 4.340 -0.000 0.000 0.301 98 Q C -0.576 175.328 176.000 -0.160 0.000 1.029 98 Q CA -0.068 55.658 55.803 -0.129 0.000 0.936 98 Q CB 0.027 28.718 28.738 -0.077 0.000 1.354 98 Q HN 0.104 nan 8.270 nan 0.000 0.417 99 M N 0.872 120.320 119.600 -0.253 0.000 2.691 99 M HA 0.528 5.007 4.480 -0.000 0.000 0.293 99 M C -2.463 173.686 176.300 -0.252 0.000 1.259 99 M CA -2.213 52.943 55.300 -0.239 0.000 0.827 99 M CB 2.229 34.643 32.600 -0.310 0.000 1.753 99 M HN 0.049 nan 8.290 nan 0.000 0.465 100 P HA 0.047 nan 4.420 nan 0.000 0.282 100 P C -0.140 177.019 177.300 -0.234 0.000 1.262 100 P CA 0.128 63.129 63.100 -0.166 0.000 0.773 100 P CB 0.821 32.464 31.700 -0.095 0.000 0.879 101 D N 3.577 123.835 120.400 -0.236 0.000 2.242 101 D HA -0.166 4.474 4.640 -0.000 0.000 0.190 101 D C -1.099 175.001 176.300 -0.332 0.000 1.012 101 D CA 1.565 55.399 54.000 -0.276 0.000 0.875 101 D CB -1.232 39.453 40.800 -0.193 0.000 0.922 101 D HN 0.339 nan 8.370 nan 0.000 0.448 102 P HA 0.068 nan 4.420 nan 0.000 0.249 102 P C -0.735 176.168 177.300 -0.661 0.000 1.737 102 P CA 0.353 63.202 63.100 -0.418 0.000 1.128 102 P CB -0.148 31.461 31.700 -0.153 0.000 1.942 103 K N 0.064 119.940 120.400 -0.873 0.000 2.378 103 K HA 0.638 4.958 4.320 -0.000 0.000 0.244 103 K C -1.008 175.055 176.600 -0.896 0.000 1.039 103 K CA -1.006 54.896 56.287 -0.641 0.000 0.863 103 K CB 2.114 34.422 32.500 -0.319 0.000 1.326 103 K HN 0.096 nan 8.250 nan 0.000 0.460 104 W N -0.294 121.063 121.300 0.096 0.000 3.047 104 W HA 0.519 5.179 4.660 -0.000 0.000 0.341 104 W C -1.401 175.200 176.519 0.137 0.000 1.225 104 W CA -0.864 56.547 57.345 0.109 0.000 1.150 104 W CB 2.140 31.632 29.460 0.053 0.000 1.470 104 W HN 0.249 nan 8.180 nan 0.000 0.578 105 V N 2.831 122.932 119.914 0.312 0.000 2.668 105 V HA 0.451 4.571 4.120 -0.000 0.000 0.304 105 V C -0.495 175.636 176.094 0.063 0.000 1.071 105 V CA -0.677 61.719 62.300 0.160 0.000 0.894 105 V CB 2.164 34.020 31.823 0.056 0.000 1.008 105 V HN 0.331 nan 8.190 nan 0.000 0.425 106 I N 3.709 124.308 120.570 0.047 0.000 2.406 106 I HA 0.457 4.627 4.170 -0.000 0.000 0.290 106 I C 0.219 176.327 176.117 -0.015 0.000 0.999 106 I CA -0.390 60.908 61.300 -0.003 0.000 1.124 106 I CB 2.382 40.396 38.000 0.023 0.000 1.289 106 I HN 0.719 nan 8.210 nan 0.000 0.441 107 S N 6.690 122.356 115.700 -0.057 0.000 2.410 107 S HA 0.475 4.945 4.470 -0.000 0.000 0.304 107 S C -0.469 174.161 174.600 0.050 0.000 1.095 107 S CA -0.767 57.431 58.200 -0.003 0.000 1.089 107 S CB 1.109 64.313 63.200 0.008 0.000 0.968 107 S HN 0.563 nan 8.310 nan 0.000 0.480 108 M N 5.396 125.019 119.600 0.039 0.000 2.162 108 M HA 0.531 5.011 4.480 -0.000 0.000 0.356 108 M C 0.762 177.089 176.300 0.045 0.000 1.303 108 M CA 1.341 56.664 55.300 0.038 0.000 1.116 108 M CB -0.376 32.234 32.600 0.017 0.000 1.632 108 M HN 1.292 nan 8.290 nan 0.000 0.469 109 G N 3.539 112.371 108.800 0.054 0.000 2.914 109 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.254 109 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.254 109 G C 0.466 175.406 174.900 0.066 0.000 1.449 109 G CA 0.010 45.141 45.100 0.052 0.000 0.925 109 G HN 1.505 nan 8.290 nan 0.000 0.555 110 A N -0.417 122.438 122.820 0.058 0.000 1.953 110 A HA -0.190 4.130 4.320 -0.000 0.000 0.212 110 A C 2.903 180.537 177.584 0.083 0.000 1.250 110 A CA 3.816 55.890 52.037 0.063 0.000 0.726 110 A CB -1.413 17.619 19.000 0.053 0.000 0.837 110 A HN 1.989 nan 8.150 nan 0.000 0.481 111 C N -1.529 117.837 119.300 0.110 0.000 2.315 111 C HA -0.294 4.166 4.460 -0.000 0.000 0.256 111 C C 3.235 178.261 174.990 0.061 0.000 1.076 111 C CA 2.008 61.090 59.018 0.107 0.000 1.845 111 C CB -1.824 25.956 27.740 0.066 0.000 2.066 111 C HN 0.789 nan 8.230 nan 0.000 0.423 112 A N -0.278 122.570 122.820 0.048 0.000 1.832 112 A HA -0.099 4.221 4.320 -0.000 0.000 0.214 112 A C 2.144 179.787 177.584 0.098 0.000 1.200 112 A CA 2.379 54.443 52.037 0.046 0.000 0.610 112 A CB -1.065 17.955 19.000 0.033 0.000 0.842 112 A HN 0.624 nan 8.150 nan 0.000 0.444 113 S N 0.319 116.106 115.700 0.145 0.000 2.482 113 S HA -0.099 4.371 4.470 -0.000 0.000 0.226 113 S C 1.469 176.159 174.600 0.149 0.000 1.048 113 S CA 1.428 59.779 58.200 0.251 0.000 1.158 113 S CB -0.798 62.529 63.200 0.212 0.000 1.130 113 S HN 0.916 nan 8.310 nan 0.000 0.413 114 S N 0.351 116.092 115.700 0.068 0.000 2.730 114 S HA 0.603 5.073 4.470 -0.000 0.000 0.284 114 S C 1.004 175.635 174.600 0.052 0.000 1.153 114 S CA -0.348 57.869 58.200 0.029 0.000 0.995 114 S CB 1.102 64.298 63.200 -0.008 0.000 1.058 114 S HN 0.479 nan 8.310 nan 0.000 0.552 115 G N -0.254 108.572 108.800 0.044 0.000 3.135 115 G HA2 0.416 4.376 3.960 -0.000 0.000 0.208 115 G HA3 0.416 4.376 3.960 -0.000 0.000 0.208 115 G C 1.022 175.991 174.900 0.114 0.000 1.212 115 G CA 0.063 45.205 45.100 0.069 0.000 0.928 115 G HN 1.538 nan 8.290 nan 0.000 0.500 116 G N 0.696 109.555 108.800 0.099 0.000 2.582 116 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.288 116 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.288 116 G C 1.027 175.904 174.900 -0.037 0.000 1.247 116 G CA 0.830 45.995 45.100 0.108 0.000 0.972 116 G HN 1.152 nan 8.290 nan 0.000 0.557 117 M N -1.098 118.331 119.600 -0.284 0.000 2.560 117 M HA 0.682 5.162 4.480 -0.000 0.000 0.297 117 M C -0.572 175.314 176.300 -0.690 0.000 1.201 117 M CA 0.043 55.046 55.300 -0.495 0.000 0.973 117 M CB 0.154 32.379 32.600 -0.625 0.000 1.401 117 M HN 0.255 nan 8.290 nan 0.000 0.497 118 F N 0.797 120.737 119.950 -0.017 0.000 2.564 118 F HA 0.450 4.977 4.527 -0.000 0.000 0.368 118 F C -0.685 175.105 175.800 -0.017 0.000 1.127 118 F CA -0.913 57.076 58.000 -0.020 0.000 1.170 118 F CB 0.459 39.436 39.000 -0.038 0.000 1.397 118 F HN 0.120 nan 8.300 nan 0.000 0.493 119 N N 4.723 123.488 118.700 0.109 0.000 2.469 119 N HA 0.333 5.073 4.740 -0.000 0.000 0.239 119 N C -0.889 174.685 175.510 0.107 0.000 1.053 119 N CA -0.327 52.772 53.050 0.082 0.000 0.937 119 N CB 0.361 38.876 38.487 0.046 0.000 1.163 119 N HN 0.597 nan 8.380 nan 0.000 0.509 120 N N 0.607 119.367 118.700 0.100 0.000 3.185 120 N HA -0.030 4.710 4.740 -0.000 0.000 0.238 120 N C 0.269 175.826 175.510 0.078 0.000 1.451 120 N CA -0.641 52.491 53.050 0.137 0.000 0.888 120 N CB 0.388 38.965 38.487 0.149 0.000 1.413 120 N HN 0.252 nan 8.380 nan 0.000 0.511 121 Y N -1.148 119.168 120.300 0.026 0.000 2.241 121 Y HA 0.077 4.627 4.550 -0.000 0.000 0.286 121 Y C 2.145 178.050 175.900 0.008 0.000 1.166 121 Y CA 1.481 59.590 58.100 0.015 0.000 1.203 121 Y CB -1.215 37.251 38.460 0.011 0.000 0.977 121 Y HN 0.669 nan 8.280 nan 0.000 0.529 122 A N 1.375 123.612 122.820 -0.973 0.000 1.898 122 A HA 0.105 4.425 4.320 -0.000 0.000 0.216 122 A C 1.207 178.595 177.584 -0.327 0.000 1.181 122 A CA 1.184 52.774 52.037 -0.744 0.000 0.620 122 A CB -0.641 17.858 19.000 -0.835 0.000 0.819 122 A HN 0.430 nan 8.150 nan 0.000 0.442 123 I N -0.449 119.986 120.570 -0.224 0.000 2.750 123 I HA 0.314 4.484 4.170 -0.000 0.000 0.308 123 I C -0.640 175.442 176.117 -0.059 0.000 1.016 123 I CA -1.117 60.104 61.300 -0.132 0.000 1.098 123 I CB 2.071 39.995 38.000 -0.126 0.000 1.279 123 I HN -0.110 nan 8.210 nan 0.000 0.454 124 V N 3.862 123.751 119.914 -0.041 0.000 2.649 124 V HA 0.044 4.164 4.120 -0.000 0.000 0.292 124 V C 0.920 177.019 176.094 0.009 0.000 1.055 124 V CA -0.447 61.846 62.300 -0.013 0.000 1.023 124 V CB 1.115 32.931 31.823 -0.012 0.000 0.992 124 V HN 0.732 nan 8.190 nan 0.000 0.480 125 Q N 2.035 121.845 119.800 0.018 0.000 2.297 125 Q HA 0.032 4.372 4.340 -0.000 0.000 0.204 125 Q C 0.604 176.626 176.000 0.036 0.000 0.962 125 Q CA 0.858 56.678 55.803 0.029 0.000 0.879 125 Q CB -0.073 28.679 28.738 0.024 0.000 0.947 125 Q HN 0.771 nan 8.270 nan 0.000 0.462 126 N N -0.886 117.837 118.700 0.039 0.000 2.697 126 N HA 0.014 4.754 4.740 -0.000 0.000 0.271 126 N C 0.401 175.943 175.510 0.053 0.000 1.149 126 N CA -0.026 53.065 53.050 0.069 0.000 0.939 126 N CB 1.191 39.727 38.487 0.083 0.000 1.534 126 N HN -0.281 nan 8.380 nan 0.000 0.556 127 V N 2.037 121.982 119.914 0.051 0.000 2.511 127 V HA -0.256 3.864 4.120 -0.000 0.000 0.257 127 V C 1.679 177.750 176.094 -0.038 0.000 1.088 127 V CA 2.236 64.537 62.300 0.003 0.000 1.098 127 V CB -0.472 31.352 31.823 0.001 0.000 0.674 127 V HN 0.694 nan 8.190 nan 0.000 0.470 128 D N -0.306 120.099 120.400 0.008 0.000 2.403 128 D HA -0.098 4.542 4.640 -0.000 0.000 0.227 128 D C 2.009 178.284 176.300 -0.041 0.000 0.995 128 D CA 0.928 54.914 54.000 -0.023 0.000 0.928 128 D CB -0.067 40.797 40.800 0.106 0.000 0.887 128 D HN 0.428 nan 8.370 nan 0.000 0.529 129 S N -1.307 114.374 115.700 -0.032 0.000 2.527 129 S HA -0.005 4.465 4.470 -0.000 0.000 0.222 129 S C 1.702 176.258 174.600 -0.073 0.000 0.985 129 S CA 0.692 58.871 58.200 -0.035 0.000 0.921 129 S CB 0.521 63.713 63.200 -0.012 0.000 0.772 129 S HN 0.401 nan 8.310 nan 0.000 0.529 130 V N -1.630 118.209 119.914 -0.125 0.000 3.161 130 V HA 0.448 4.568 4.120 -0.000 0.000 0.221 130 V C 0.442 176.316 176.094 -0.368 0.000 1.296 130 V CA -0.020 62.174 62.300 -0.176 0.000 1.306 130 V CB -0.148 31.599 31.823 -0.127 0.000 1.171 130 V HN 0.210 nan 8.190 nan 0.000 0.513 131 V N -0.982 118.657 119.914 -0.458 0.000 2.417 131 V HA 0.730 4.850 4.120 -0.000 0.000 0.291 131 V C -2.985 172.780 176.094 -0.548 0.000 1.024 131 V CA -2.685 59.093 62.300 -0.870 0.000 0.861 131 V CB 0.745 31.974 31.823 -0.990 0.000 0.985 131 V HN 0.256 nan 8.190 nan 0.000 0.436 132 P HA 0.145 nan 4.420 nan 0.000 0.262 132 P C -0.303 176.902 177.300 -0.159 0.000 1.199 132 P CA 0.385 63.356 63.100 -0.215 0.000 0.763 132 P CB 0.699 32.338 31.700 -0.100 0.000 0.790 133 V N 4.157 123.970 119.914 -0.169 0.000 2.539 133 V HA 0.148 4.268 4.120 -0.000 0.000 0.292 133 V C 0.983 176.970 176.094 -0.179 0.000 1.045 133 V CA 0.178 62.328 62.300 -0.251 0.000 0.945 133 V CB 1.575 33.043 31.823 -0.591 0.000 0.993 133 V HN 0.545 nan 8.190 nan 0.000 0.464 134 D N 1.762 122.107 120.400 -0.090 0.000 2.394 134 D HA 0.150 4.790 4.640 -0.000 0.000 0.226 134 D C -0.086 176.197 176.300 -0.029 0.000 0.990 134 D CA 1.016 55.032 54.000 0.026 0.000 0.902 134 D CB 1.418 42.348 40.800 0.216 0.000 1.038 134 D HN 0.342 nan 8.370 nan 0.000 0.499 135 V N 1.542 121.393 119.914 -0.105 0.000 2.612 135 V HA 0.234 4.354 4.120 -0.000 0.000 0.301 135 V C -1.312 174.735 176.094 -0.078 0.000 1.059 135 V CA -0.883 61.393 62.300 -0.040 0.000 0.886 135 V CB 1.634 33.459 31.823 0.003 0.000 1.007 135 V HN -0.037 nan 8.190 nan 0.000 0.426 136 Y N 2.911 123.240 120.300 0.048 0.000 2.323 136 Y HA 0.652 5.202 4.550 -0.000 0.000 0.331 136 Y C 0.212 176.140 175.900 0.047 0.000 1.092 136 Y CA -0.732 57.393 58.100 0.042 0.000 1.150 136 Y CB 1.938 40.419 38.460 0.034 0.000 1.200 136 Y HN 0.415 nan 8.280 nan 0.000 0.472 137 V N 6.183 126.214 119.914 0.195 0.000 2.376 137 V HA 0.389 4.509 4.120 -0.000 0.000 0.287 137 V C -2.094 174.061 176.094 0.101 0.000 1.015 137 V CA -2.704 59.676 62.300 0.133 0.000 0.834 137 V CB 1.770 33.654 31.823 0.102 0.000 1.001 137 V HN 0.658 nan 8.190 nan 0.000 0.428 138 P HA 0.146 nan 4.420 nan 0.000 0.271 138 P C 0.355 177.669 177.300 0.022 0.000 1.601 138 P CA 0.526 63.650 63.100 0.040 0.000 0.856 138 P CB -0.242 31.470 31.700 0.021 0.000 1.820 139 G N -1.112 107.705 108.800 0.029 0.000 2.932 139 G HA2 0.492 4.452 3.960 -0.000 0.000 0.283 139 G HA3 0.492 4.452 3.960 -0.000 0.000 0.283 139 G C -1.181 173.730 174.900 0.019 0.000 1.336 139 G CA -0.596 44.513 45.100 0.016 0.000 1.056 139 G HN 0.323 nan 8.290 nan 0.000 0.522 140 C N 1.623 120.931 119.300 0.014 0.000 2.299 140 C HA 0.375 4.835 4.460 -0.000 0.000 0.344 140 C C -2.594 172.405 174.990 0.014 0.000 0.710 140 C CA -1.149 57.881 59.018 0.020 0.000 0.785 140 C CB -1.000 26.753 27.740 0.020 0.000 1.371 140 C HN 0.734 nan 8.230 nan 0.000 0.728 141 P HA 0.596 nan 4.420 nan 0.000 0.293 141 P C -2.894 174.410 177.300 0.006 0.000 1.291 141 P CA -1.145 61.961 63.100 0.011 0.000 0.867 141 P CB 1.580 33.284 31.700 0.006 0.000 1.074 142 P HA 0.156 nan 4.420 nan 0.000 0.271 142 P C 0.069 177.371 177.300 0.002 0.000 1.220 142 P CA -0.167 62.936 63.100 0.005 0.000 0.768 142 P CB 0.889 32.597 31.700 0.015 0.000 0.848 143 R N 3.958 124.455 120.500 -0.004 0.000 2.644 143 R HA -0.094 4.246 4.340 -0.000 0.000 0.265 143 R C -1.346 174.955 176.300 0.002 0.000 0.985 143 R CA -0.604 55.493 56.100 -0.005 0.000 1.097 143 R CB -0.772 29.521 30.300 -0.011 0.000 0.931 143 R HN 0.411 nan 8.270 nan 0.000 0.419 144 P HA -0.227 nan 4.420 nan 0.000 0.215 144 P C 0.526 177.834 177.300 0.013 0.000 1.163 144 P CA 1.457 64.559 63.100 0.005 0.000 0.894 144 P CB 0.181 31.882 31.700 0.000 0.000 0.791 145 E N -0.315 119.893 120.200 0.012 0.000 2.147 145 E HA -0.234 4.116 4.350 -0.000 0.000 0.199 145 E C 2.075 178.701 176.600 0.044 0.000 1.005 145 E CA 1.738 58.153 56.400 0.024 0.000 0.810 145 E CB -1.278 28.429 29.700 0.010 0.000 0.736 145 E HN 0.206 nan 8.360 nan 0.000 0.460 146 A N 1.356 124.191 122.820 0.025 0.000 1.873 146 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 146 A C 2.138 179.774 177.584 0.087 0.000 1.193 146 A CA 1.525 53.584 52.037 0.036 0.000 0.629 146 A CB -0.767 18.241 19.000 0.013 0.000 0.826 146 A HN 0.319 nan 8.150 nan 0.000 0.447 147 L N -0.709 120.548 121.223 0.056 0.000 2.042 147 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 147 L C 2.319 179.221 176.870 0.053 0.000 1.076 147 L CA 2.130 57.000 54.840 0.050 0.000 0.749 147 L CB -0.919 41.154 42.059 0.023 0.000 0.893 147 L HN 0.343 nan 8.230 nan 0.000 0.432 148 I N -0.252 120.350 120.570 0.054 0.000 2.058 148 I HA -0.364 3.806 4.170 -0.000 0.000 0.235 148 I C 2.508 178.661 176.117 0.060 0.000 1.053 148 I CA 1.787 63.112 61.300 0.042 0.000 1.313 148 I CB -1.148 36.877 38.000 0.042 0.000 1.039 148 I HN 0.306 nan 8.210 nan 0.000 0.396 149 Y N 1.391 121.676 120.300 -0.026 0.000 2.283 149 Y HA -0.348 4.202 4.550 -0.000 0.000 0.285 149 Y C 2.283 178.166 175.900 -0.029 0.000 1.176 149 Y CA 1.500 59.583 58.100 -0.028 0.000 1.229 149 Y CB -0.451 37.997 38.460 -0.020 0.000 0.975 149 Y HN 0.186 nan 8.280 nan 0.000 0.537 150 A N -0.035 122.861 122.820 0.127 0.000 1.858 150 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 150 A C 2.377 179.920 177.584 -0.069 0.000 1.190 150 A CA 2.633 54.702 52.037 0.053 0.000 0.617 150 A CB -1.614 17.431 19.000 0.077 0.000 0.827 150 A HN 0.633 nan 8.150 nan 0.000 0.443 151 V N -2.379 117.494 119.914 -0.069 0.000 2.490 151 V HA -0.269 3.851 4.120 -0.000 0.000 0.250 151 V C 2.276 178.262 176.094 -0.179 0.000 1.061 151 V CA 2.220 64.453 62.300 -0.111 0.000 1.064 151 V CB -1.046 30.726 31.823 -0.086 0.000 0.670 151 V HN 0.503 nan 8.190 nan 0.000 0.461 152 M N -0.304 119.171 119.600 -0.209 0.000 2.106 152 M HA -0.230 4.250 4.480 -0.000 0.000 0.259 152 M C 2.435 178.549 176.300 -0.310 0.000 1.068 152 M CA 2.513 57.651 55.300 -0.269 0.000 1.100 152 M CB -0.477 31.928 32.600 -0.324 0.000 1.351 152 M HN 0.388 nan 8.290 nan 0.000 0.404 153 Q N 0.453 120.042 119.800 -0.351 0.000 2.119 153 Q HA -0.126 4.214 4.340 -0.000 0.000 0.201 153 Q C 1.837 177.717 176.000 -0.200 0.000 0.972 153 Q CA 1.214 56.847 55.803 -0.283 0.000 0.847 153 Q CB -0.311 28.282 28.738 -0.243 0.000 0.903 153 Q HN 0.453 nan 8.270 nan 0.000 0.433 154 L N 0.196 121.302 121.223 -0.195 0.000 2.046 154 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 154 L C 2.148 178.829 176.870 -0.316 0.000 1.077 154 L CA 1.942 56.648 54.840 -0.224 0.000 0.747 154 L CB -0.765 41.161 42.059 -0.221 0.000 0.896 154 L HN 0.297 nan 8.230 nan 0.000 0.432 155 Q N -0.159 119.461 119.800 -0.301 0.000 1.985 155 Q HA -0.267 4.073 4.340 -0.000 0.000 0.207 155 Q C 2.054 177.888 176.000 -0.276 0.000 0.996 155 Q CA 2.333 57.947 55.803 -0.315 0.000 0.851 155 Q CB -0.138 28.436 28.738 -0.273 0.000 0.921 155 Q HN 0.516 nan 8.270 nan 0.000 0.418 156 K N 0.137 120.395 120.400 -0.236 0.000 2.585 156 K HA -0.147 4.173 4.320 -0.000 0.000 0.194 156 K C 1.722 178.238 176.600 -0.141 0.000 1.037 156 K CA 0.717 56.892 56.287 -0.188 0.000 0.964 156 K CB 0.058 32.446 32.500 -0.186 0.000 0.787 156 K HN 0.122 nan 8.250 nan 0.000 0.488 157 K N 0.942 121.254 120.400 -0.145 0.000 2.262 157 K HA -0.053 4.267 4.320 -0.000 0.000 0.200 157 K C 1.991 178.569 176.600 -0.038 0.000 1.058 157 K CA 0.542 56.786 56.287 -0.071 0.000 0.974 157 K CB 0.314 32.786 32.500 -0.046 0.000 0.910 157 K HN 0.030 nan 8.250 nan 0.000 0.484 158 V N 0.029 119.858 119.914 -0.142 0.000 2.453 158 V HA -0.236 3.884 4.120 -0.000 0.000 0.252 158 V C 1.946 178.041 176.094 0.001 0.000 1.068 158 V CA 1.551 63.802 62.300 -0.083 0.000 1.070 158 V CB -0.736 30.828 31.823 -0.432 0.000 0.664 158 V HN 0.235 nan 8.190 nan 0.000 0.461 159 R N 1.043 121.514 120.500 -0.049 0.000 2.073 159 R HA 0.234 4.574 4.340 -0.000 0.000 0.229 159 R C 2.141 178.477 176.300 0.060 0.000 1.120 159 R CA 1.328 57.434 56.100 0.011 0.000 0.967 159 R CB -0.587 29.703 30.300 -0.017 0.000 0.862 159 R HN 0.759 nan 8.270 nan 0.000 0.436 160 G N 0.058 108.887 108.800 0.049 0.000 2.179 160 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.220 160 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.220 160 G C 0.639 175.598 174.900 0.098 0.000 0.990 160 G CA 0.210 45.366 45.100 0.092 0.000 0.646 160 G HN 0.369 nan 8.290 nan 0.000 0.517 161 Q N -0.042 119.786 119.800 0.046 0.000 2.515 161 Q HA 0.414 4.754 4.340 -0.000 0.000 0.212 161 Q C 1.128 177.062 176.000 -0.110 0.000 0.970 161 Q CA 0.900 56.715 55.803 0.021 0.000 0.941 161 Q CB 0.253 29.003 28.738 0.019 0.000 0.998 161 Q HN 0.980 nan 8.270 nan 0.000 0.518 162 A N 1.054 123.808 122.820 -0.109 0.000 2.893 162 A HA 0.420 4.740 4.320 -0.000 0.000 0.333 162 A C -1.086 176.417 177.584 -0.135 0.000 1.152 162 A CA -0.815 51.091 52.037 -0.219 0.000 0.782 162 A CB -0.113 18.795 19.000 -0.154 0.000 1.108 162 A HN 0.283 nan 8.150 nan 0.000 0.469 163 Y N -0.427 119.888 120.300 0.026 0.000 2.323 163 Y HA 0.649 5.199 4.550 -0.000 0.000 0.331 163 Y C 0.509 176.429 175.900 0.032 0.000 1.092 163 Y CA -1.094 57.026 58.100 0.034 0.000 1.150 163 Y CB 0.871 39.352 38.460 0.035 0.000 1.200 163 Y HN 0.472 nan 8.280 nan 0.000 0.472 164 N N 0.553 119.337 118.700 0.139 0.000 2.559 164 N HA -0.055 4.685 4.740 -0.000 0.000 0.247 164 N C 1.104 176.679 175.510 0.108 0.000 1.063 164 N CA 0.029 53.124 53.050 0.076 0.000 0.876 164 N CB 0.442 38.938 38.487 0.014 0.000 1.608 164 N HN 0.599 nan 8.380 nan 0.000 0.467 165 E N 1.988 122.251 120.200 0.105 0.000 2.040 165 E HA 0.063 4.413 4.350 -0.000 0.000 0.205 165 E C 1.249 177.899 176.600 0.083 0.000 0.936 165 E CA 0.602 57.052 56.400 0.084 0.000 0.900 165 E CB -0.293 29.446 29.700 0.065 0.000 0.889 165 E HN -0.007 nan 8.360 nan 0.000 0.503 166 R N -0.124 120.418 120.500 0.070 0.000 2.438 166 R HA -0.177 4.163 4.340 -0.000 0.000 0.227 166 R C 0.502 176.839 176.300 0.062 0.000 1.153 166 R CA 1.045 57.179 56.100 0.056 0.000 1.059 166 R CB -0.522 29.805 30.300 0.045 0.000 0.831 166 R HN 0.509 nan 8.270 nan 0.000 0.487 167 G N -0.254 108.604 108.800 0.096 0.000 2.144 167 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 167 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 167 G C -0.368 174.571 174.900 0.065 0.000 0.988 167 G CA -0.030 45.133 45.100 0.106 0.000 0.659 167 G HN 0.465 nan 8.290 nan 0.000 0.522 168 E N 0.200 120.454 120.200 0.090 0.000 2.283 168 E HA 0.459 4.809 4.350 -0.000 0.000 0.271 168 E C 0.442 177.101 176.600 0.098 0.000 1.031 168 E CA -0.915 55.513 56.400 0.046 0.000 0.868 168 E CB 0.674 30.408 29.700 0.056 0.000 1.094 168 E HN 0.021 nan 8.360 nan 0.000 0.401 169 R N 2.273 122.771 120.500 -0.004 0.000 2.370 169 R HA 0.194 4.534 4.340 -0.000 0.000 0.309 169 R C -0.538 175.850 176.300 0.146 0.000 1.059 169 R CA -0.046 56.094 56.100 0.067 0.000 0.981 169 R CB -0.047 30.233 30.300 -0.034 0.000 0.972 169 R HN 0.442 nan 8.270 nan 0.000 0.437 170 L N 6.732 128.086 121.223 0.219 0.000 2.275 170 L HA 0.332 4.672 4.340 -0.000 0.000 0.288 170 L C -1.500 175.452 176.870 0.137 0.000 1.046 170 L CA -1.792 53.142 54.840 0.157 0.000 0.805 170 L CB 1.512 43.660 42.059 0.148 0.000 1.193 170 L HN 0.354 nan 8.230 nan 0.000 0.426 171 P HA 0.147 nan 4.420 nan 0.000 0.270 171 P C -2.499 174.891 177.300 0.150 0.000 1.223 171 P CA -1.203 61.968 63.100 0.120 0.000 0.785 171 P CB 0.469 32.230 31.700 0.102 0.000 0.923 172 P HA -0.012 nan 4.420 nan 0.000 0.228 172 P C 0.562 178.115 177.300 0.422 0.000 1.166 172 P CA 0.529 63.788 63.100 0.264 0.000 0.812 172 P CB 0.110 31.959 31.700 0.248 0.000 0.857 173 V N -3.808 116.242 119.914 0.226 0.000 3.369 173 V HA 0.883 5.003 4.120 -0.000 0.000 0.301 173 V C -0.485 175.651 176.094 0.070 0.000 1.184 173 V CA -1.361 60.980 62.300 0.069 0.000 1.013 173 V CB 0.765 32.529 31.823 -0.099 0.000 1.230 173 V HN -0.106 nan 8.190 nan 0.000 0.464 174 A N 0.141 122.962 122.820 0.001 0.000 2.646 174 A HA 1.016 5.336 4.320 -0.000 0.000 0.312 174 A C -0.006 177.621 177.584 0.070 0.000 1.245 174 A CA 0.201 52.271 52.037 0.055 0.000 0.755 174 A CB -0.063 18.980 19.000 0.071 0.000 1.132 174 A HN 2.779 nan 8.150 nan 0.000 0.458 175 A N 0.000 122.855 122.820 0.059 0.000 2.254 175 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 175 A CA 0.000 52.076 52.037 0.065 0.000 0.836 175 A CB 0.000 19.061 19.000 0.102 0.000 0.831 175 A HN 0.000 nan 8.150 nan 0.000 0.486