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 1qs4_1_C DATA FIRST_RESID 56 DATA SEQUENCE CSPGIWQLDC THLEGKVILV AVHVASGYIE AEVIPAETGQ ETAYFLLKLA DATA SEQUENCE GRWPVKTVHT DNGSNFTSTT VKAACEWGGI KQEFGXXXNP QSQGVIESMN DATA SEQUENCE KELKKIIGQV RDQAEHLKTA VQMAVFIHNK KRKGGIGGYS AGERIVDIIA DATA SEQUENCE TDIQ 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 56 C HA 0.000 nan 4.460 nan 0.000 0.325 56 C C 0.000 174.932 174.990 -0.097 0.000 1.270 56 C CA 0.000 58.960 59.018 -0.096 0.000 1.963 56 C CB 0.000 27.675 27.740 -0.108 0.000 2.134 57 S N 2.744 118.397 115.700 -0.079 0.000 2.546 57 S HA 0.351 4.928 4.470 0.178 0.000 0.290 57 S C -0.841 173.703 174.600 -0.093 0.000 1.290 57 S CA 0.109 58.277 58.200 -0.054 0.000 1.069 57 S CB 0.472 63.662 63.200 -0.018 0.000 0.846 57 S HN 0.703 nan 8.310 nan 0.000 0.495 58 P HA 0.129 nan 4.420 nan 0.000 0.242 58 P C 0.675 178.092 177.300 0.195 0.000 1.197 58 P CA 0.486 63.628 63.100 0.071 0.000 0.765 58 P CB -0.249 31.509 31.700 0.097 0.000 0.936 59 G N -0.464 108.400 108.800 0.107 0.000 3.519 59 G HA2 0.275 4.342 3.960 0.178 0.000 0.269 59 G HA3 0.275 4.342 3.960 0.178 0.000 0.269 59 G C 0.266 175.310 174.900 0.241 0.000 1.028 59 G CA -0.128 45.113 45.100 0.236 0.000 0.809 59 G HN 0.165 nan 8.290 nan 0.000 0.521 60 I N 0.899 121.479 120.570 0.016 0.000 2.336 60 I HA 0.458 4.734 4.170 0.178 0.000 0.292 60 I C -0.821 175.255 176.117 -0.070 0.000 0.991 60 I CA -0.782 60.547 61.300 0.048 0.000 1.227 60 I CB 1.186 39.190 38.000 0.006 0.000 1.366 60 I HN -0.000 nan 8.210 nan 0.000 0.466 61 W N 4.531 125.838 121.300 0.012 0.000 2.864 61 W HA 0.536 5.307 4.660 0.186 0.000 0.343 61 W C -0.535 176.002 176.519 0.030 0.000 1.109 61 W CA -0.442 56.918 57.345 0.024 0.000 1.192 61 W CB 1.229 30.734 29.460 0.075 0.000 1.426 61 W HN 0.283 nan 8.180 nan 0.000 0.529 62 Q N 1.647 121.589 119.800 0.237 0.000 2.342 62 Q HA 0.711 5.157 4.340 0.178 0.000 0.267 62 Q C -1.388 174.665 176.000 0.089 0.000 1.038 62 Q CA -1.127 54.740 55.803 0.107 0.000 0.832 62 Q CB 2.587 31.341 28.738 0.026 0.000 1.323 62 Q HN 0.281 nan 8.270 nan 0.000 0.448 63 L N 1.446 122.630 121.223 -0.065 0.000 2.371 63 L HA 0.633 5.079 4.340 0.178 0.000 0.262 63 L C -1.014 175.694 176.870 -0.269 0.000 1.006 63 L CA -0.325 54.450 54.840 -0.107 0.000 0.818 63 L CB 2.281 44.279 42.059 -0.102 0.000 1.354 63 L HN 0.616 nan 8.230 nan 0.000 0.415 64 D N -0.436 119.945 120.400 -0.032 0.000 2.742 64 D HA 0.427 5.174 4.640 0.178 0.000 0.262 64 D C -1.742 174.657 176.300 0.166 0.000 1.240 64 D CA -0.244 53.818 54.000 0.102 0.000 0.752 64 D CB 1.494 42.303 40.800 0.015 0.000 1.290 64 D HN 0.506 nan 8.370 nan 0.000 0.420 65 C N 0.742 120.145 119.300 0.171 0.000 2.391 65 C HA 0.929 5.495 4.460 0.178 0.000 0.339 65 C C 0.261 175.168 174.990 -0.137 0.000 1.205 65 C CA -0.349 58.643 59.018 -0.044 0.000 1.937 65 C CB 1.229 28.906 27.740 -0.104 0.000 2.341 65 C HN 0.542 nan 8.230 nan 0.000 0.516 66 T N 0.836 115.214 114.554 -0.294 0.000 2.887 66 T HA 0.572 5.028 4.350 0.178 0.000 0.292 66 T C -1.483 172.916 174.700 -0.502 0.000 1.087 66 T CA -0.372 61.586 62.100 -0.236 0.000 1.009 66 T CB 1.060 69.884 68.868 -0.073 0.000 1.203 66 T HN 0.798 nan 8.240 nan 0.000 0.518 67 H N 1.424 120.500 119.070 0.010 0.000 2.806 67 H HA 0.670 5.335 4.556 0.181 0.000 0.367 67 H C -1.012 174.322 175.328 0.010 0.000 1.136 67 H CA -0.665 55.388 56.048 0.008 0.000 1.178 67 H CB 1.841 31.607 29.762 0.006 0.000 1.718 67 H HN 0.393 nan 8.280 nan 0.000 0.540 68 L N 1.032 122.325 121.223 0.117 0.000 2.513 68 L HA 0.127 4.574 4.340 0.178 0.000 0.261 68 L C 0.049 176.958 176.870 0.065 0.000 0.945 68 L CA -0.540 54.344 54.840 0.074 0.000 0.848 68 L CB 2.649 44.735 42.059 0.046 0.000 1.334 68 L HN 0.799 nan 8.230 nan 0.000 0.407 69 E N 1.754 121.985 120.200 0.052 0.000 2.539 69 E HA -0.267 4.189 4.350 0.178 0.000 0.253 69 E C 0.970 177.598 176.600 0.047 0.000 1.145 69 E CA 0.780 57.206 56.400 0.043 0.000 0.738 69 E CB -0.939 28.785 29.700 0.040 0.000 1.308 69 E HN 1.127 nan 8.360 nan 0.000 0.409 70 G N -0.228 108.605 108.800 0.055 0.000 2.155 70 G HA2 -0.382 3.684 3.960 0.178 0.000 0.257 70 G HA3 -0.382 3.684 3.960 0.178 0.000 0.257 70 G C 0.162 175.107 174.900 0.075 0.000 0.983 70 G CA 1.083 46.215 45.100 0.052 0.000 0.676 70 G HN 0.296 nan 8.290 nan 0.000 0.528 71 K N -0.787 119.667 120.400 0.090 0.000 2.238 71 K HA 0.690 5.116 4.320 0.178 0.000 0.239 71 K C -0.192 176.465 176.600 0.096 0.000 0.987 71 K CA -0.965 55.370 56.287 0.080 0.000 0.857 71 K CB 2.532 35.062 32.500 0.050 0.000 1.154 71 K HN 0.007 nan 8.250 nan 0.000 0.439 72 V N 2.940 122.878 119.914 0.040 0.000 2.370 72 V HA 0.342 4.568 4.120 0.178 0.000 0.279 72 V C -0.228 175.794 176.094 -0.120 0.000 1.029 72 V CA -0.636 61.620 62.300 -0.073 0.000 0.870 72 V CB 0.780 32.583 31.823 -0.034 0.000 0.984 72 V HN 0.559 nan 8.190 nan 0.000 0.451 73 I N 5.910 126.361 120.570 -0.200 0.000 2.355 73 I HA 0.328 4.605 4.170 0.178 0.000 0.288 73 I C -0.567 175.442 176.117 -0.181 0.000 0.999 73 I CA -0.661 60.556 61.300 -0.140 0.000 1.163 73 I CB 1.663 39.605 38.000 -0.096 0.000 1.316 73 I HN 0.407 nan 8.210 nan 0.000 0.454 74 L N 9.168 130.266 121.223 -0.207 0.000 2.265 74 L HA 0.492 4.938 4.340 0.178 0.000 0.288 74 L C -0.521 176.152 176.870 -0.329 0.000 1.058 74 L CA -0.042 54.598 54.840 -0.333 0.000 0.809 74 L CB 1.197 42.900 42.059 -0.594 0.000 1.179 74 L HN 0.287 nan 8.230 nan 0.000 0.429 75 V N 4.886 124.689 119.914 -0.184 0.000 2.495 75 V HA 0.876 5.103 4.120 0.178 0.000 0.298 75 V C 0.062 176.186 176.094 0.050 0.000 1.031 75 V CA -0.482 61.790 62.300 -0.047 0.000 0.871 75 V CB 1.232 33.037 31.823 -0.029 0.000 0.988 75 V HN 0.978 nan 8.190 nan 0.000 0.432 76 A N 4.145 127.102 122.820 0.228 0.000 2.355 76 A HA 0.920 5.346 4.320 0.178 0.000 0.317 76 A C -1.031 176.774 177.584 0.368 0.000 1.094 76 A CA -0.589 51.672 52.037 0.374 0.000 0.764 76 A CB 1.801 21.149 19.000 0.579 0.000 1.230 76 A HN 0.711 nan 8.150 nan 0.000 0.448 77 V N 3.168 123.293 119.914 0.352 0.000 2.531 77 V HA 0.281 4.507 4.120 0.178 0.000 0.301 77 V C -0.246 175.833 176.094 -0.025 0.000 1.034 77 V CA -0.582 61.806 62.300 0.147 0.000 0.865 77 V CB 1.708 33.539 31.823 0.014 0.000 0.995 77 V HN 0.967 nan 8.190 nan 0.000 0.424 78 H N 4.455 123.200 119.070 -0.541 0.000 2.969 78 H HA 0.215 4.877 4.556 0.177 0.000 0.269 78 H C 0.869 175.880 175.328 -0.528 0.000 1.223 78 H CA -0.137 55.226 56.048 -1.142 0.000 1.400 78 H CB 1.414 30.279 29.762 -1.494 0.000 1.500 78 H HN 0.538 nan 8.280 nan 0.000 0.486 79 V N 5.133 124.696 119.914 -0.584 0.000 2.250 79 V HA -0.391 3.835 4.120 0.178 0.000 0.253 79 V C 2.718 178.600 176.094 -0.354 0.000 1.065 79 V CA 2.347 64.424 62.300 -0.372 0.000 1.039 79 V CB -1.115 30.530 31.823 -0.296 0.000 0.647 79 V HN 0.844 nan 8.190 nan 0.000 0.446 80 A N 0.023 122.526 122.820 -0.528 0.000 2.024 80 A HA -0.190 4.236 4.320 0.178 0.000 0.220 80 A C 2.375 179.874 177.584 -0.142 0.000 1.164 80 A CA 2.534 54.385 52.037 -0.310 0.000 0.643 80 A CB -0.430 18.381 19.000 -0.314 0.000 0.806 80 A HN 0.772 nan 8.150 nan 0.000 0.451 81 S N -3.960 111.711 115.700 -0.049 0.000 2.554 81 S HA 0.430 5.007 4.470 0.178 0.000 0.227 81 S C 1.425 176.035 174.600 0.016 0.000 1.050 81 S CA 1.118 59.325 58.200 0.013 0.000 0.927 81 S CB 0.200 63.425 63.200 0.042 0.000 0.859 81 S HN 1.903 nan 8.310 nan 0.000 0.494 82 G N 0.764 109.569 108.800 0.009 0.000 2.176 82 G HA2 -0.312 3.755 3.960 0.178 0.000 0.253 82 G HA3 -0.312 3.755 3.960 0.178 0.000 0.253 82 G C -0.102 174.905 174.900 0.179 0.000 0.979 82 G CA 0.209 45.348 45.100 0.064 0.000 0.641 82 G HN 0.819 nan 8.290 nan 0.000 0.530 83 Y N 2.011 122.298 120.300 -0.022 0.000 2.497 83 Y HA 0.538 5.193 4.550 0.175 0.000 0.334 83 Y C 0.739 176.654 175.900 0.025 0.000 1.199 83 Y CA 0.150 58.243 58.100 -0.011 0.000 1.425 83 Y CB 0.355 38.672 38.460 -0.238 0.000 1.291 83 Y HN 0.608 nan 8.280 nan 0.000 0.562 84 I N 1.749 121.942 120.570 -0.629 0.000 3.042 84 I HA 0.693 4.969 4.170 0.178 0.000 0.310 84 I C -1.616 174.206 176.117 -0.492 0.000 1.117 84 I CA -1.105 59.943 61.300 -0.421 0.000 1.003 84 I CB 2.759 40.571 38.000 -0.314 0.000 1.228 84 I HN 0.606 nan 8.210 nan 0.000 0.443 85 E N 2.185 122.349 120.200 -0.060 0.000 2.308 85 E HA 0.768 5.225 4.350 0.178 0.000 0.275 85 E C -1.403 175.348 176.600 0.253 0.000 0.890 85 E CA -1.014 55.444 56.400 0.097 0.000 0.754 85 E CB 2.625 32.444 29.700 0.199 0.000 1.207 85 E HN 0.911 nan 8.360 nan 0.000 0.426 86 A N 2.454 125.417 122.820 0.239 0.000 2.594 86 A HA 0.803 5.230 4.320 0.178 0.000 0.291 86 A C -1.394 176.339 177.584 0.249 0.000 1.105 86 A CA -0.548 51.623 52.037 0.223 0.000 0.694 86 A CB 2.324 21.367 19.000 0.073 0.000 1.291 86 A HN 0.630 nan 8.150 nan 0.000 0.410 87 E N -0.068 120.231 120.200 0.165 0.000 2.388 87 E HA 0.451 4.908 4.350 0.178 0.000 0.282 87 E C -1.904 174.730 176.600 0.056 0.000 1.026 87 E CA -0.625 55.866 56.400 0.152 0.000 0.820 87 E CB 1.865 31.734 29.700 0.283 0.000 1.226 87 E HN 0.566 nan 8.360 nan 0.000 0.432 88 V N 4.882 124.829 119.914 0.054 0.000 2.488 88 V HA 0.304 4.531 4.120 0.178 0.000 0.277 88 V C 0.426 176.541 176.094 0.035 0.000 1.046 88 V CA -0.078 62.236 62.300 0.024 0.000 0.986 88 V CB 0.302 32.144 31.823 0.032 0.000 0.989 88 V HN 0.473 nan 8.190 nan 0.000 0.475 89 I N 4.022 124.596 120.570 0.008 0.000 2.530 89 I HA 0.538 4.814 4.170 0.178 0.000 0.297 89 I C -1.326 174.796 176.117 0.009 0.000 1.011 89 I CA -2.338 58.975 61.300 0.022 0.000 1.107 89 I CB 2.083 40.086 38.000 0.004 0.000 1.285 89 I HN 0.351 nan 8.210 nan 0.000 0.436 90 P HA -0.113 nan 4.420 nan 0.000 0.217 90 P C 0.352 177.651 177.300 -0.001 0.000 1.148 90 P CA 1.340 64.442 63.100 0.003 0.000 0.828 90 P CB 0.226 31.924 31.700 -0.004 0.000 0.783 91 A N -0.672 122.143 122.820 -0.009 0.000 2.574 91 A HA 0.340 4.766 4.320 0.178 0.000 0.297 91 A C -0.531 177.033 177.584 -0.033 0.000 1.062 91 A CA -0.609 51.420 52.037 -0.013 0.000 0.686 91 A CB 0.822 19.812 19.000 -0.017 0.000 1.285 91 A HN -0.077 nan 8.150 nan 0.000 0.403 92 E N 1.599 121.780 120.200 -0.031 0.000 2.676 92 E HA 0.223 4.680 4.350 0.178 0.000 0.318 92 E C 0.435 176.974 176.600 -0.101 0.000 1.514 92 E CA 0.410 56.768 56.400 -0.071 0.000 1.667 92 E CB -0.306 29.384 29.700 -0.016 0.000 1.336 92 E HN 0.707 nan 8.360 nan 0.000 0.492 93 T N -3.230 111.266 114.554 -0.095 0.000 2.949 93 T HA 0.474 4.930 4.350 0.178 0.000 0.287 93 T C 1.300 175.940 174.700 -0.101 0.000 1.034 93 T CA -0.430 61.619 62.100 -0.086 0.000 1.018 93 T CB 1.654 70.492 68.868 -0.051 0.000 1.135 93 T HN 0.076 nan 8.240 nan 0.000 0.532 94 G N -0.685 108.073 108.800 -0.070 0.000 2.402 94 G HA2 -0.163 3.903 3.960 0.178 0.000 0.216 94 G HA3 -0.163 3.903 3.960 0.178 0.000 0.216 94 G C 1.318 176.216 174.900 -0.004 0.000 1.162 94 G CA 0.936 46.011 45.100 -0.042 0.000 0.777 94 G HN 0.842 nan 8.290 nan 0.000 0.539 95 Q N -0.111 119.685 119.800 -0.007 0.000 2.030 95 Q HA -0.151 4.296 4.340 0.178 0.000 0.204 95 Q C 2.417 178.445 176.000 0.047 0.000 0.986 95 Q CA 1.575 57.383 55.803 0.007 0.000 0.843 95 Q CB -0.073 28.651 28.738 -0.024 0.000 0.904 95 Q HN 0.378 nan 8.270 nan 0.000 0.420 96 E N -0.374 119.846 120.200 0.032 0.000 2.150 96 E HA -0.118 4.338 4.350 0.178 0.000 0.193 96 E C 2.022 178.704 176.600 0.137 0.000 0.985 96 E CA 1.514 57.969 56.400 0.092 0.000 0.814 96 E CB -0.224 29.498 29.700 0.036 0.000 0.752 96 E HN 0.411 nan 8.360 nan 0.000 0.466 97 T N 1.154 115.735 114.554 0.045 0.000 2.821 97 T HA -0.041 4.415 4.350 0.178 0.000 0.267 97 T C 1.960 176.770 174.700 0.184 0.000 1.046 97 T CA 1.262 63.392 62.100 0.051 0.000 1.139 97 T CB -0.097 68.705 68.868 -0.110 0.000 0.871 97 T HN 0.253 nan 8.240 nan 0.000 0.454 98 A N 0.458 123.371 122.820 0.155 0.000 1.930 98 A HA -0.041 4.385 4.320 0.178 0.000 0.217 98 A C 2.085 179.786 177.584 0.195 0.000 1.175 98 A CA 1.156 53.291 52.037 0.163 0.000 0.627 98 A CB -0.898 18.172 19.000 0.116 0.000 0.815 98 A HN 0.522 nan 8.150 nan 0.000 0.443 99 Y N -0.615 119.729 120.300 0.074 0.000 2.181 99 Y HA -0.203 4.369 4.550 0.037 0.000 0.288 99 Y C 1.966 177.924 175.900 0.097 0.000 1.146 99 Y CA 1.590 59.722 58.100 0.053 0.000 1.164 99 Y CB -0.723 37.762 38.460 0.042 0.000 0.982 99 Y HN 0.362 nan 8.280 nan 0.000 0.515 100 F N -0.146 119.800 119.950 -0.006 0.000 2.134 100 F HA -0.227 4.382 4.527 0.137 0.000 0.299 100 F C 2.210 177.963 175.800 -0.078 0.000 1.097 100 F CA 1.670 59.625 58.000 -0.075 0.000 1.264 100 F CB -0.637 38.375 39.000 0.021 0.000 1.001 100 F HN 0.100 nan 8.300 nan 0.000 0.479 101 L N -0.312 121.053 121.223 0.237 0.000 2.093 101 L HA -0.213 4.233 4.340 0.178 0.000 0.208 101 L C 2.424 179.269 176.870 -0.042 0.000 1.085 101 L CA 1.042 55.945 54.840 0.106 0.000 0.755 101 L CB -0.449 41.712 42.059 0.171 0.000 0.904 101 L HN 0.263 nan 8.230 nan 0.000 0.435 102 L N -0.420 120.782 121.223 -0.034 0.000 2.012 102 L HA -0.291 4.156 4.340 0.178 0.000 0.210 102 L C 2.583 179.373 176.870 -0.133 0.000 1.073 102 L CA 1.594 56.407 54.840 -0.045 0.000 0.748 102 L CB -0.364 41.661 42.059 -0.057 0.000 0.891 102 L HN 0.252 nan 8.230 nan 0.000 0.431 103 K N -0.402 119.834 120.400 -0.273 0.000 2.057 103 K HA -0.218 4.209 4.320 0.178 0.000 0.207 103 K C 1.937 178.365 176.600 -0.287 0.000 1.049 103 K CA 1.142 57.239 56.287 -0.317 0.000 0.931 103 K CB -0.251 31.978 32.500 -0.452 0.000 0.714 103 K HN 0.050 nan 8.250 nan 0.000 0.440 104 L N 0.943 121.949 121.223 -0.361 0.000 2.017 104 L HA -0.149 4.298 4.340 0.178 0.000 0.208 104 L C 2.128 178.877 176.870 -0.200 0.000 1.073 104 L CA 1.950 56.600 54.840 -0.317 0.000 0.745 104 L CB -0.656 41.131 42.059 -0.453 0.000 0.894 104 L HN 0.151 nan 8.230 nan 0.000 0.432 105 A N -0.821 121.900 122.820 -0.165 0.000 2.019 105 A HA -0.023 4.404 4.320 0.178 0.000 0.219 105 A C 2.216 179.770 177.584 -0.050 0.000 1.164 105 A CA 1.287 53.274 52.037 -0.083 0.000 0.644 105 A CB -1.360 17.628 19.000 -0.019 0.000 0.805 105 A HN 0.545 nan 8.150 nan 0.000 0.449 106 G N -1.000 107.757 108.800 -0.072 0.000 2.650 106 G HA2 -0.038 4.029 3.960 0.178 0.000 0.214 106 G HA3 -0.038 4.029 3.960 0.178 0.000 0.214 106 G C 1.560 176.372 174.900 -0.147 0.000 1.136 106 G CA 0.783 45.843 45.100 -0.068 0.000 0.789 106 G HN 0.581 nan 8.290 nan 0.000 0.536 107 R N -1.588 118.777 120.500 -0.225 0.000 2.167 107 R HA 0.229 4.676 4.340 0.178 0.000 0.201 107 R C 0.009 175.931 176.300 -0.629 0.000 1.024 107 R CA -0.100 55.724 56.100 -0.459 0.000 1.053 107 R CB 0.260 30.241 30.300 -0.532 0.000 0.987 107 R HN 0.325 nan 8.270 nan 0.000 0.493 108 W N 0.034 121.299 121.300 -0.058 0.000 2.929 108 W HA 0.452 5.213 4.660 0.169 0.000 0.345 108 W C -2.327 174.211 176.519 0.032 0.000 1.151 108 W CA -2.640 54.716 57.345 0.018 0.000 1.111 108 W CB 0.978 30.534 29.460 0.159 0.000 1.449 108 W HN -0.177 nan 8.180 nan 0.000 0.572 109 P HA 0.121 nan 4.420 nan 0.000 0.238 109 P C -0.629 176.855 177.300 0.307 0.000 1.794 109 P CA 0.031 63.280 63.100 0.248 0.000 1.088 109 P CB -0.093 31.738 31.700 0.217 0.000 1.923 110 V N 4.025 124.055 119.914 0.194 0.000 2.408 110 V HA 0.123 4.349 4.120 0.178 0.000 0.267 110 V C 1.306 177.471 176.094 0.118 0.000 1.047 110 V CA 0.417 62.802 62.300 0.142 0.000 0.937 110 V CB 0.996 32.716 31.823 -0.172 0.000 0.999 110 V HN 0.388 nan 8.190 nan 0.000 0.472 111 K N 2.137 122.638 120.400 0.168 0.000 2.387 111 K HA 0.232 4.659 4.320 0.178 0.000 0.197 111 K C 0.166 176.794 176.600 0.047 0.000 1.127 111 K CA 0.351 56.691 56.287 0.088 0.000 0.950 111 K CB 0.852 33.403 32.500 0.085 0.000 1.017 111 K HN 0.645 nan 8.250 nan 0.000 0.519 112 T N 1.496 116.093 114.554 0.073 0.000 2.991 112 T HA 0.303 4.759 4.350 0.178 0.000 0.303 112 T C -1.203 173.474 174.700 -0.038 0.000 1.015 112 T CA -0.799 61.274 62.100 -0.045 0.000 1.007 112 T CB 2.146 70.959 68.868 -0.092 0.000 1.034 112 T HN -0.014 nan 8.240 nan 0.000 0.446 113 V N 0.909 120.726 119.914 -0.162 0.000 2.448 113 V HA 0.650 4.876 4.120 0.178 0.000 0.295 113 V C -0.759 175.133 176.094 -0.337 0.000 1.025 113 V CA -0.729 61.500 62.300 -0.119 0.000 0.859 113 V CB 1.431 33.219 31.823 -0.058 0.000 0.988 113 V HN 0.882 nan 8.190 nan 0.000 0.431 114 H N 3.938 122.935 119.070 -0.121 0.000 2.459 114 H HA 0.783 5.446 4.556 0.177 0.000 0.332 114 H C 0.167 175.345 175.328 -0.250 0.000 1.094 114 H CA 0.372 56.309 56.048 -0.184 0.000 1.224 114 H CB 2.194 31.887 29.762 -0.115 0.000 1.449 114 H HN 1.084 nan 8.280 nan 0.000 0.484 115 T N -0.332 114.100 114.554 -0.203 0.000 2.816 115 T HA 0.263 4.720 4.350 0.178 0.000 0.299 115 T C -0.315 174.344 174.700 -0.068 0.000 1.230 115 T CA -1.121 60.791 62.100 -0.314 0.000 1.007 115 T CB 1.971 70.404 68.868 -0.724 0.000 1.289 115 T HN 0.460 nan 8.240 nan 0.000 0.508 116 D N 0.375 120.765 120.400 -0.017 0.000 2.440 116 D HA 0.197 4.943 4.640 0.178 0.000 0.269 116 D C 0.774 177.253 176.300 0.298 0.000 1.249 116 D CA -0.688 53.395 54.000 0.138 0.000 1.055 116 D CB 0.153 41.024 40.800 0.119 0.000 1.104 116 D HN 0.663 nan 8.370 nan 0.000 0.561 117 N N -1.059 117.785 118.700 0.242 0.000 2.389 117 N HA 0.111 4.958 4.740 0.178 0.000 0.237 117 N C 0.385 176.000 175.510 0.174 0.000 1.148 117 N CA -0.518 52.646 53.050 0.190 0.000 0.854 117 N CB -0.379 38.135 38.487 0.045 0.000 1.115 117 N HN 0.477 nan 8.380 nan 0.000 0.492 118 G N 0.084 109.064 108.800 0.299 0.000 2.414 118 G HA2 0.081 4.147 3.960 0.178 0.000 0.236 118 G HA3 0.081 4.147 3.960 0.178 0.000 0.236 118 G C 0.697 175.683 174.900 0.144 0.000 1.293 118 G CA -0.342 44.894 45.100 0.226 0.000 0.869 118 G HN 0.243 nan 8.290 nan 0.000 0.556 119 S N 1.820 117.545 115.700 0.041 0.000 2.372 119 S HA -0.249 4.328 4.470 0.178 0.000 0.227 119 S C 2.529 177.116 174.600 -0.023 0.000 1.044 119 S CA 1.687 59.887 58.200 -0.000 0.000 1.050 119 S CB -0.299 62.889 63.200 -0.019 0.000 0.901 119 S HN 0.899 nan 8.310 nan 0.000 0.447 120 N N 1.361 119.988 118.700 -0.122 0.000 2.149 120 N HA -0.151 4.696 4.740 0.178 0.000 0.188 120 N C 1.430 176.850 175.510 -0.149 0.000 1.019 120 N CA 1.485 54.406 53.050 -0.216 0.000 0.857 120 N CB -0.983 37.251 38.487 -0.423 0.000 0.997 120 N HN 0.522 nan 8.380 nan 0.000 0.426 121 F N 1.255 121.273 119.950 0.114 0.000 2.367 121 F HA 0.021 4.654 4.527 0.175 0.000 0.298 121 F C 2.379 178.375 175.800 0.327 0.000 1.094 121 F CA 1.173 59.295 58.000 0.204 0.000 1.409 121 F CB -0.091 39.052 39.000 0.238 0.000 1.064 121 F HN 0.186 nan 8.300 nan 0.000 0.528 122 T N -2.791 111.953 114.554 0.318 0.000 3.086 122 T HA 0.083 4.539 4.350 0.178 0.000 0.250 122 T C 0.918 175.660 174.700 0.069 0.000 1.074 122 T CA 0.107 62.256 62.100 0.081 0.000 0.988 122 T CB -0.696 68.042 68.868 -0.216 0.000 0.988 122 T HN 0.122 nan 8.240 nan 0.000 0.530 123 S N 2.019 117.772 115.700 0.089 0.000 2.569 123 S HA 0.082 4.659 4.470 0.178 0.000 0.274 123 S C 1.664 176.309 174.600 0.074 0.000 1.353 123 S CA 0.203 58.435 58.200 0.053 0.000 1.023 123 S CB 0.829 64.049 63.200 0.033 0.000 0.876 123 S HN 0.556 nan 8.310 nan 0.000 0.540 124 T N -1.861 112.723 114.554 0.049 0.000 2.951 124 T HA -0.102 4.355 4.350 0.178 0.000 0.268 124 T C 1.780 176.518 174.700 0.062 0.000 1.073 124 T CA 1.520 63.653 62.100 0.055 0.000 1.134 124 T CB -1.071 67.819 68.868 0.035 0.000 0.884 124 T HN 0.749 nan 8.240 nan 0.000 0.479 125 T N 0.601 115.186 114.554 0.052 0.000 2.821 125 T HA -0.016 4.440 4.350 0.178 0.000 0.267 125 T C 1.901 176.647 174.700 0.078 0.000 1.046 125 T CA 1.245 63.375 62.100 0.050 0.000 1.139 125 T CB -0.633 68.254 68.868 0.031 0.000 0.871 125 T HN 0.274 nan 8.240 nan 0.000 0.454 126 V N 1.190 121.165 119.914 0.100 0.000 2.548 126 V HA -0.030 4.196 4.120 0.178 0.000 0.249 126 V C 2.553 178.736 176.094 0.148 0.000 1.055 126 V CA 1.905 64.288 62.300 0.139 0.000 1.065 126 V CB -0.513 31.422 31.823 0.186 0.000 0.681 126 V HN 0.497 nan 8.190 nan 0.000 0.462 127 K N 0.437 120.925 120.400 0.146 0.000 2.057 127 K HA -0.142 4.285 4.320 0.178 0.000 0.206 127 K C 2.158 178.832 176.600 0.123 0.000 1.050 127 K CA 1.500 57.872 56.287 0.143 0.000 0.935 127 K CB -0.292 32.289 32.500 0.136 0.000 0.715 127 K HN 0.417 nan 8.250 nan 0.000 0.439 128 A N 0.935 123.821 122.820 0.109 0.000 1.930 128 A HA -0.053 4.373 4.320 0.178 0.000 0.217 128 A C 2.296 179.971 177.584 0.151 0.000 1.175 128 A CA 1.670 53.775 52.037 0.114 0.000 0.627 128 A CB -0.718 18.331 19.000 0.080 0.000 0.815 128 A HN 0.472 nan 8.150 nan 0.000 0.443 129 A N -0.923 121.977 122.820 0.133 0.000 1.902 129 A HA -0.182 4.245 4.320 0.178 0.000 0.217 129 A C 2.305 180.014 177.584 0.208 0.000 1.181 129 A CA 1.701 53.833 52.037 0.157 0.000 0.623 129 A CB -1.280 17.793 19.000 0.121 0.000 0.818 129 A HN 0.584 nan 8.150 nan 0.000 0.443 130 C N -1.234 118.159 119.300 0.155 0.000 2.429 130 C HA -0.042 4.524 4.460 0.178 0.000 0.277 130 C C 2.727 177.788 174.990 0.119 0.000 1.262 130 C CA 1.339 60.430 59.018 0.123 0.000 1.733 130 C CB -1.045 26.748 27.740 0.089 0.000 2.010 130 C HN 0.701 nan 8.230 nan 0.000 0.483 131 E N -0.538 119.742 120.200 0.134 0.000 2.047 131 E HA -0.201 4.255 4.350 0.178 0.000 0.191 131 E C 1.700 178.379 176.600 0.132 0.000 0.987 131 E CA 1.173 57.640 56.400 0.112 0.000 0.799 131 E CB -0.328 29.441 29.700 0.114 0.000 0.752 131 E HN 0.770 nan 8.360 nan 0.000 0.449 132 W N 0.214 121.526 121.300 0.020 0.000 2.363 132 W HA -0.046 4.723 4.660 0.182 0.000 0.296 132 W C 1.872 178.396 176.519 0.008 0.000 1.212 132 W CA 1.902 59.256 57.345 0.015 0.000 1.260 132 W CB -0.259 29.211 29.460 0.017 0.000 1.131 132 W HN 0.108 nan 8.180 nan 0.000 0.530 133 G N -0.817 108.098 108.800 0.191 0.000 2.985 133 G HA2 0.263 4.330 3.960 0.178 0.000 0.209 133 G HA3 0.263 4.330 3.960 0.178 0.000 0.209 133 G C 1.047 175.909 174.900 -0.063 0.000 1.165 133 G CA 0.191 45.308 45.100 0.028 0.000 0.776 133 G HN 0.775 nan 8.290 nan 0.000 0.541 134 G N 0.128 108.898 108.800 -0.050 0.000 2.256 134 G HA2 -0.248 3.818 3.960 0.178 0.000 0.272 134 G HA3 -0.248 3.818 3.960 0.178 0.000 0.272 134 G C 0.011 174.904 174.900 -0.012 0.000 1.076 134 G CA 0.143 45.215 45.100 -0.046 0.000 0.882 134 G HN 0.489 nan 8.290 nan 0.000 0.497 135 I N -0.160 120.416 120.570 0.010 0.000 2.433 135 I HA 0.398 4.675 4.170 0.178 0.000 0.292 135 I C 0.444 176.557 176.117 -0.007 0.000 1.001 135 I CA -0.941 60.363 61.300 0.007 0.000 1.119 135 I CB 1.871 39.881 38.000 0.018 0.000 1.289 135 I HN 0.167 nan 8.210 nan 0.000 0.438 136 K N 6.368 126.748 120.400 -0.032 0.000 2.143 136 K HA 0.458 4.884 4.320 0.178 0.000 0.272 136 K C -0.911 175.609 176.600 -0.133 0.000 1.001 136 K CA -0.442 55.809 56.287 -0.059 0.000 0.915 136 K CB 1.112 33.577 32.500 -0.059 0.000 1.047 136 K HN 0.563 nan 8.250 nan 0.000 0.458 137 Q N 2.114 121.818 119.800 -0.160 0.000 2.345 137 Q HA 0.358 4.804 4.340 0.178 0.000 0.268 137 Q C -1.167 174.573 176.000 -0.433 0.000 1.054 137 Q CA -1.029 54.571 55.803 -0.338 0.000 0.835 137 Q CB 2.297 30.836 28.738 -0.330 0.000 1.339 137 Q HN 0.452 nan 8.270 nan 0.000 0.447 138 E N 1.829 121.651 120.200 -0.631 0.000 2.263 138 E HA 0.372 4.828 4.350 0.178 0.000 0.268 138 E C -1.462 174.842 176.600 -0.494 0.000 0.884 138 E CA -0.392 55.758 56.400 -0.416 0.000 0.766 138 E CB 1.578 31.144 29.700 -0.222 0.000 1.196 138 E HN 0.415 nan 8.360 nan 0.000 0.416 139 F N 0.822 120.795 119.950 0.039 0.000 2.436 139 F HA 0.665 5.298 4.527 0.176 0.000 0.340 139 F C 1.199 177.030 175.800 0.051 0.000 1.113 139 F CA -0.114 57.911 58.000 0.042 0.000 1.022 139 F CB 1.879 40.905 39.000 0.043 0.000 1.128 139 F HN 0.625 nan 8.300 nan 0.000 0.466 145 P HA -0.219 nan 4.420 nan 0.000 0.216 145 P C 0.213 177.477 177.300 -0.060 0.000 1.157 145 P CA 1.800 64.871 63.100 -0.049 0.000 0.880 145 P CB 0.301 31.974 31.700 -0.044 0.000 0.791 146 Q N -1.905 117.851 119.800 -0.074 0.000 2.166 146 Q HA 0.394 4.840 4.340 0.178 0.000 0.226 146 Q C 0.634 176.565 176.000 -0.116 0.000 0.989 146 Q CA -0.428 55.321 55.803 -0.091 0.000 0.966 146 Q CB 0.863 29.542 28.738 -0.100 0.000 1.173 146 Q HN -0.043 nan 8.270 nan 0.000 0.509 147 S N -1.238 114.383 115.700 -0.133 0.000 3.143 147 S HA -0.240 4.336 4.470 0.178 0.000 0.291 147 S C -0.175 174.343 174.600 -0.138 0.000 1.294 147 S CA 1.636 59.736 58.200 -0.166 0.000 1.115 147 S CB -0.778 62.268 63.200 -0.257 0.000 1.318 147 S HN 0.736 nan 8.310 nan 0.000 0.685 148 Q N 0.321 120.061 119.800 -0.100 0.000 2.368 148 Q HA 0.556 5.002 4.340 0.178 0.000 0.256 148 Q C 1.032 176.999 176.000 -0.056 0.000 0.980 148 Q CA 0.825 56.583 55.803 -0.075 0.000 0.887 148 Q CB 0.642 29.343 28.738 -0.062 0.000 1.221 148 Q HN 0.975 nan 8.270 nan 0.000 0.458 149 G N 2.540 111.311 108.800 -0.048 0.000 2.175 149 G HA2 -0.314 3.753 3.960 0.178 0.000 0.265 149 G HA3 -0.314 3.753 3.960 0.178 0.000 0.265 149 G C 0.706 175.584 174.900 -0.035 0.000 0.979 149 G CA 0.527 45.606 45.100 -0.034 0.000 0.663 149 G HN 0.566 nan 8.290 nan 0.000 0.533 150 V N 0.368 120.252 119.914 -0.049 0.000 2.237 150 V HA -0.192 4.035 4.120 0.178 0.000 0.245 150 V C 2.599 178.669 176.094 -0.040 0.000 1.046 150 V CA 2.374 64.645 62.300 -0.049 0.000 1.007 150 V CB -0.582 31.199 31.823 -0.070 0.000 0.638 150 V HN 0.520 nan 8.190 nan 0.000 0.445 151 I N 0.189 120.735 120.570 -0.041 0.000 2.264 151 I HA -0.228 4.048 4.170 0.178 0.000 0.248 151 I C 2.342 178.444 176.117 -0.025 0.000 1.111 151 I CA 1.671 62.952 61.300 -0.032 0.000 1.382 151 I CB -0.439 37.544 38.000 -0.029 0.000 1.060 151 I HN 0.408 nan 8.210 nan 0.000 0.418 152 E N -0.207 119.981 120.200 -0.020 0.000 2.058 152 E HA -0.206 4.251 4.350 0.178 0.000 0.194 152 E C 2.270 178.864 176.600 -0.011 0.000 0.997 152 E CA 1.708 58.102 56.400 -0.009 0.000 0.801 152 E CB -0.229 29.467 29.700 -0.006 0.000 0.746 152 E HN 0.478 nan 8.360 nan 0.000 0.450 153 S N 0.516 116.207 115.700 -0.014 0.000 2.359 153 S HA -0.161 4.415 4.470 0.178 0.000 0.224 153 S C 1.925 176.516 174.600 -0.015 0.000 1.035 153 S CA 1.054 59.249 58.200 -0.009 0.000 1.018 153 S CB -0.087 63.109 63.200 -0.006 0.000 0.876 153 S HN 0.202 nan 8.310 nan 0.000 0.448 154 M N 2.027 121.606 119.600 -0.035 0.000 2.117 154 M HA -0.046 4.540 4.480 0.178 0.000 0.262 154 M C 1.728 177.985 176.300 -0.072 0.000 1.065 154 M CA 1.187 56.439 55.300 -0.080 0.000 1.114 154 M CB -1.845 30.686 32.600 -0.115 0.000 1.361 154 M HN 0.227 nan 8.290 nan 0.000 0.408 155 N N 0.790 119.463 118.700 -0.044 0.000 2.104 155 N HA -0.153 4.693 4.740 0.178 0.000 0.190 155 N C 1.665 177.165 175.510 -0.016 0.000 1.024 155 N CA 1.260 54.292 53.050 -0.030 0.000 0.853 155 N CB -0.284 38.195 38.487 -0.013 0.000 1.008 155 N HN 0.448 nan 8.380 nan 0.000 0.424 156 K N 0.761 121.156 120.400 -0.007 0.000 1.985 156 K HA -0.077 4.350 4.320 0.178 0.000 0.210 156 K C 1.857 178.462 176.600 0.008 0.000 1.047 156 K CA 0.854 57.143 56.287 0.005 0.000 0.932 156 K CB -0.050 32.455 32.500 0.008 0.000 0.716 156 K HN 0.070 nan 8.250 nan 0.000 0.439 157 E N 1.037 121.242 120.200 0.007 0.000 2.070 157 E HA -0.209 4.247 4.350 0.178 0.000 0.197 157 E C 2.042 178.655 176.600 0.022 0.000 1.004 157 E CA 0.992 57.409 56.400 0.029 0.000 0.805 157 E CB -0.280 29.453 29.700 0.055 0.000 0.744 157 E HN 0.104 nan 8.360 nan 0.000 0.451 158 L N 1.628 122.839 121.223 -0.019 0.000 1.989 158 L HA -0.206 4.240 4.340 0.178 0.000 0.211 158 L C 2.144 179.020 176.870 0.011 0.000 1.071 158 L CA 1.965 56.794 54.840 -0.018 0.000 0.749 158 L CB -0.395 41.633 42.059 -0.050 0.000 0.890 158 L HN -0.023 nan 8.230 nan 0.000 0.431 159 K N -0.573 119.832 120.400 0.008 0.000 2.074 159 K HA -0.271 4.156 4.320 0.178 0.000 0.209 159 K C 2.215 178.829 176.600 0.024 0.000 1.048 159 K CA 1.965 58.263 56.287 0.017 0.000 0.926 159 K CB -0.269 32.241 32.500 0.017 0.000 0.713 159 K HN 0.332 nan 8.250 nan 0.000 0.444 160 K N 1.334 121.750 120.400 0.026 0.000 2.009 160 K HA -0.157 4.270 4.320 0.178 0.000 0.210 160 K C 2.054 178.676 176.600 0.037 0.000 1.049 160 K CA 1.472 57.777 56.287 0.030 0.000 0.929 160 K CB -0.120 32.400 32.500 0.032 0.000 0.714 160 K HN 0.065 nan 8.250 nan 0.000 0.440 161 I N 1.134 121.732 120.570 0.047 0.000 2.226 161 I HA -0.290 3.987 4.170 0.178 0.000 0.245 161 I C 2.344 178.490 176.117 0.048 0.000 1.100 161 I CA 1.163 62.497 61.300 0.057 0.000 1.374 161 I CB -0.276 37.773 38.000 0.082 0.000 1.057 161 I HN 0.231 nan 8.210 nan 0.000 0.413 162 I N 0.900 121.495 120.570 0.042 0.000 2.208 162 I HA -0.245 4.031 4.170 0.178 0.000 0.245 162 I C 2.665 178.800 176.117 0.030 0.000 1.097 162 I CA 1.690 63.012 61.300 0.037 0.000 1.363 162 I CB -0.869 37.151 38.000 0.032 0.000 1.051 162 I HN 0.287 nan 8.210 nan 0.000 0.413 163 G N 0.033 108.850 108.800 0.028 0.000 2.422 163 G HA2 -0.236 3.831 3.960 0.178 0.000 0.218 163 G HA3 -0.236 3.831 3.960 0.178 0.000 0.218 163 G C 1.529 176.442 174.900 0.022 0.000 1.146 163 G CA 0.348 45.462 45.100 0.023 0.000 0.769 163 G HN 0.450 nan 8.290 nan 0.000 0.547 164 Q N -0.341 119.475 119.800 0.026 0.000 2.297 164 Q HA 0.057 4.504 4.340 0.178 0.000 0.204 164 Q C 2.157 178.171 176.000 0.022 0.000 0.962 164 Q CA 1.204 57.022 55.803 0.025 0.000 0.879 164 Q CB 0.167 28.923 28.738 0.030 0.000 0.947 164 Q HN 0.583 nan 8.270 nan 0.000 0.462 165 V N -3.364 116.564 119.914 0.024 0.000 3.346 165 V HA 0.287 4.514 4.120 0.178 0.000 0.309 165 V C 1.535 177.637 176.094 0.013 0.000 1.457 165 V CA -0.243 62.068 62.300 0.018 0.000 1.069 165 V CB 0.423 32.260 31.823 0.022 0.000 0.944 165 V HN -0.017 nan 8.190 nan 0.000 0.449 166 R N 2.136 122.644 120.500 0.014 0.000 2.103 166 R HA -0.156 4.291 4.340 0.178 0.000 0.242 166 R C 1.628 177.928 176.300 -0.000 0.000 1.142 166 R CA 2.507 58.613 56.100 0.010 0.000 0.960 166 R CB -0.793 29.515 30.300 0.012 0.000 0.858 166 R HN 0.602 nan 8.270 nan 0.000 0.439 167 D N -0.376 120.023 120.400 -0.002 0.000 2.310 167 D HA -0.106 4.640 4.640 0.178 0.000 0.212 167 D C 1.414 177.706 176.300 -0.014 0.000 0.965 167 D CA 0.663 54.657 54.000 -0.010 0.000 0.879 167 D CB 0.066 40.862 40.800 -0.006 0.000 0.921 167 D HN 0.242 nan 8.370 nan 0.000 0.510 168 Q N 0.026 119.820 119.800 -0.011 0.000 2.364 168 Q HA 0.116 4.562 4.340 0.178 0.000 0.207 168 Q C 0.126 176.114 176.000 -0.019 0.000 0.970 168 Q CA 0.310 56.105 55.803 -0.015 0.000 0.888 168 Q CB 0.326 29.056 28.738 -0.014 0.000 0.951 168 Q HN 0.219 nan 8.270 nan 0.000 0.469 169 A N -1.419 121.388 122.820 -0.021 0.000 2.594 169 A HA 0.402 4.828 4.320 0.178 0.000 0.291 169 A C 0.172 177.719 177.584 -0.062 0.000 1.105 169 A CA -0.449 51.572 52.037 -0.026 0.000 0.694 169 A CB 0.832 19.832 19.000 0.000 0.000 1.291 169 A HN 0.073 nan 8.150 nan 0.000 0.410 170 E N -0.258 119.870 120.200 -0.121 0.000 2.028 170 E HA -0.070 4.387 4.350 0.178 0.000 0.190 170 E C -0.151 176.247 176.600 -0.337 0.000 0.984 170 E CA 0.944 57.175 56.400 -0.282 0.000 0.800 170 E CB -0.122 29.297 29.700 -0.468 0.000 0.758 170 E HN 0.780 nan 8.360 nan 0.000 0.448 171 H N -0.252 118.823 119.070 0.009 0.000 2.472 171 H HA 0.100 4.769 4.556 0.188 0.000 0.335 171 H C 0.690 176.028 175.328 0.016 0.000 1.136 171 H CA -0.609 55.446 56.048 0.013 0.000 1.264 171 H CB 1.730 31.501 29.762 0.015 0.000 1.486 171 H HN 0.072 nan 8.280 nan 0.000 0.517 172 L N 2.725 124.031 121.223 0.138 0.000 2.042 172 L HA -0.208 4.239 4.340 0.178 0.000 0.210 172 L C 2.120 179.041 176.870 0.085 0.000 1.076 172 L CA 1.798 56.689 54.840 0.085 0.000 0.749 172 L CB -0.536 41.565 42.059 0.069 0.000 0.893 172 L HN 0.760 nan 8.230 nan 0.000 0.432 173 K N -2.140 118.319 120.400 0.098 0.000 2.113 173 K HA -0.173 4.253 4.320 0.178 0.000 0.208 173 K C 1.687 178.333 176.600 0.078 0.000 1.047 173 K CA 2.043 58.375 56.287 0.075 0.000 0.928 173 K CB -1.085 31.447 32.500 0.053 0.000 0.716 173 K HN 0.316 nan 8.250 nan 0.000 0.446 174 T N 1.045 115.656 114.554 0.095 0.000 2.770 174 T HA -0.012 4.445 4.350 0.178 0.000 0.263 174 T C 2.176 176.910 174.700 0.058 0.000 1.039 174 T CA 1.250 63.396 62.100 0.078 0.000 1.142 174 T CB -0.346 68.576 68.868 0.091 0.000 0.868 174 T HN 0.471 nan 8.240 nan 0.000 0.435 175 A N 1.073 123.926 122.820 0.056 0.000 1.978 175 A HA -0.052 4.375 4.320 0.178 0.000 0.220 175 A C 2.546 180.161 177.584 0.051 0.000 1.170 175 A CA 1.210 53.273 52.037 0.043 0.000 0.636 175 A CB -1.013 18.009 19.000 0.037 0.000 0.810 175 A HN 0.358 nan 8.150 nan 0.000 0.448 176 V N -0.026 119.922 119.914 0.057 0.000 2.343 176 V HA -0.250 3.976 4.120 0.178 0.000 0.247 176 V C 2.697 178.838 176.094 0.078 0.000 1.051 176 V CA 2.022 64.358 62.300 0.060 0.000 1.036 176 V CB -0.674 31.184 31.823 0.058 0.000 0.654 176 V HN 0.553 nan 8.190 nan 0.000 0.451 177 Q N -0.829 119.021 119.800 0.084 0.000 2.119 177 Q HA -0.048 4.398 4.340 0.178 0.000 0.201 177 Q C 2.148 178.225 176.000 0.128 0.000 0.972 177 Q CA 1.452 57.320 55.803 0.108 0.000 0.847 177 Q CB -0.421 28.375 28.738 0.097 0.000 0.903 177 Q HN 0.596 nan 8.270 nan 0.000 0.433 178 M N -0.107 119.540 119.600 0.077 0.000 2.229 178 M HA -0.088 4.499 4.480 0.178 0.000 0.264 178 M C 2.135 178.517 176.300 0.136 0.000 1.063 178 M CA 1.474 56.805 55.300 0.052 0.000 1.114 178 M CB -0.271 32.325 32.600 -0.006 0.000 1.387 178 M HN 0.153 nan 8.290 nan 0.000 0.420 179 A N -0.381 122.510 122.820 0.118 0.000 1.929 179 A HA -0.035 4.391 4.320 0.178 0.000 0.216 179 A C 2.225 179.908 177.584 0.166 0.000 1.176 179 A CA 1.055 53.168 52.037 0.127 0.000 0.628 179 A CB -0.723 18.327 19.000 0.083 0.000 0.816 179 A HN 0.264 nan 8.150 nan 0.000 0.444 180 V N -1.080 118.927 119.914 0.155 0.000 2.307 180 V HA -0.221 4.006 4.120 0.178 0.000 0.245 180 V C 2.243 178.465 176.094 0.213 0.000 1.045 180 V CA 2.090 64.475 62.300 0.142 0.000 1.024 180 V CB -0.915 30.973 31.823 0.109 0.000 0.651 180 V HN 0.637 nan 8.190 nan 0.000 0.449 181 F N 0.720 120.721 119.950 0.085 0.000 2.069 181 F HA -0.219 4.411 4.527 0.171 0.000 0.298 181 F C 2.128 177.978 175.800 0.084 0.000 1.113 181 F CA 1.891 59.944 58.000 0.089 0.000 1.214 181 F CB -0.316 38.728 39.000 0.074 0.000 0.978 181 F HN 0.055 nan 8.300 nan 0.000 0.474 182 I N -0.384 120.451 120.570 0.441 0.000 2.226 182 I HA -0.354 3.923 4.170 0.178 0.000 0.245 182 I C 2.697 178.894 176.117 0.133 0.000 1.100 182 I CA 1.704 63.173 61.300 0.281 0.000 1.374 182 I CB -0.847 37.285 38.000 0.220 0.000 1.057 182 I HN 0.328 nan 8.210 nan 0.000 0.413 183 H N 1.703 120.814 119.070 0.068 0.000 2.293 183 H HA -0.156 4.506 4.556 0.178 0.000 0.300 183 H C 1.801 177.126 175.328 -0.004 0.000 1.082 183 H CA 1.913 57.974 56.048 0.022 0.000 1.308 183 H CB -0.022 29.742 29.762 0.003 0.000 1.375 183 H HN 0.288 nan 8.280 nan 0.000 0.495 184 N N 0.769 119.475 118.700 0.011 0.000 2.309 184 N HA -0.093 4.753 4.740 0.178 0.000 0.182 184 N C 1.662 177.116 175.510 -0.093 0.000 1.018 184 N CA 0.774 53.813 53.050 -0.019 0.000 0.876 184 N CB -0.076 38.464 38.487 0.088 0.000 0.972 184 N HN 0.222 nan 8.380 nan 0.000 0.434 185 K N 0.987 121.296 120.400 -0.151 0.000 2.361 185 K HA 0.096 4.522 4.320 0.178 0.000 0.196 185 K C 0.426 176.970 176.600 -0.094 0.000 1.039 185 K CA 0.099 56.287 56.287 -0.164 0.000 1.001 185 K CB 0.094 32.426 32.500 -0.281 0.000 0.795 185 K HN 0.167 nan 8.250 nan 0.000 0.495 186 K N 1.371 121.711 120.400 -0.099 0.000 2.412 186 K HA 0.074 4.501 4.320 0.178 0.000 0.281 186 K C -0.639 175.914 176.600 -0.077 0.000 1.027 186 K CA 0.081 56.322 56.287 -0.077 0.000 0.989 186 K CB 0.464 32.910 32.500 -0.090 0.000 0.935 186 K HN -0.092 nan 8.250 nan 0.000 0.475 187 R N 3.024 123.498 120.500 -0.044 0.000 2.532 187 R HA 0.174 4.621 4.340 0.178 0.000 0.295 187 R C -0.619 175.668 176.300 -0.023 0.000 0.968 187 R CA -0.895 55.186 56.100 -0.031 0.000 0.916 187 R CB 1.420 31.703 30.300 -0.028 0.000 1.124 187 R HN 0.536 nan 8.270 nan 0.000 0.463 188 K N 1.113 121.504 120.400 -0.014 0.000 2.447 188 K HA -0.010 4.416 4.320 0.178 0.000 0.281 188 K C 0.623 177.221 176.600 -0.004 0.000 1.031 188 K CA 1.269 57.551 56.287 -0.008 0.000 1.019 188 K CB 0.285 32.786 32.500 0.000 0.000 0.918 188 K HN 0.810 nan 8.250 nan 0.000 0.476 189 G N 2.898 111.697 108.800 -0.002 0.000 2.184 189 G HA2 -0.315 3.752 3.960 0.178 0.000 0.264 189 G HA3 -0.315 3.752 3.960 0.178 0.000 0.264 189 G C 0.778 175.677 174.900 -0.002 0.000 0.975 189 G CA 0.441 45.541 45.100 -0.000 0.000 0.642 189 G HN 1.523 nan 8.290 nan 0.000 0.536 190 G N -1.180 107.617 108.800 -0.004 0.000 2.162 190 G HA2 -0.191 3.875 3.960 0.178 0.000 0.260 190 G HA3 -0.191 3.875 3.960 0.178 0.000 0.260 190 G C 0.202 175.098 174.900 -0.008 0.000 0.976 190 G CA 0.829 45.927 45.100 -0.004 0.000 0.655 190 G HN 1.618 nan 8.290 nan 0.000 0.533 191 I N -0.188 120.375 120.570 -0.011 0.000 2.571 191 I HA 0.587 4.863 4.170 0.178 0.000 0.289 191 I C 0.861 176.964 176.117 -0.023 0.000 1.115 191 I CA -0.224 61.066 61.300 -0.016 0.000 1.045 191 I CB 1.711 39.705 38.000 -0.011 0.000 1.238 191 I HN 0.979 nan 8.210 nan 0.000 0.424 192 G N 3.768 112.544 108.800 -0.039 0.000 2.749 192 G HA2 0.284 4.350 3.960 0.178 0.000 0.242 192 G HA3 0.284 4.350 3.960 0.178 0.000 0.242 192 G C 0.273 175.139 174.900 -0.058 0.000 1.364 192 G CA 0.035 45.099 45.100 -0.059 0.000 0.888 192 G HN 1.859 nan 8.290 nan 0.000 0.566 193 G N -2.336 106.420 108.800 -0.074 0.000 2.693 193 G HA2 0.228 4.295 3.960 0.178 0.000 0.226 193 G HA3 0.228 4.295 3.960 0.178 0.000 0.226 193 G C -0.299 174.543 174.900 -0.097 0.000 1.354 193 G CA 0.547 45.643 45.100 -0.006 0.000 0.873 193 G HN 1.870 nan 8.290 nan 0.000 0.562 194 Y N 0.692 120.975 120.300 -0.028 0.000 2.487 194 Y HA 0.656 5.312 4.550 0.176 0.000 0.337 194 Y C 1.156 177.030 175.900 -0.043 0.000 1.076 194 Y CA -0.157 57.923 58.100 -0.032 0.000 1.115 194 Y CB 2.035 40.476 38.460 -0.031 0.000 1.235 194 Y HN 0.969 nan 8.280 nan 0.000 0.468 195 S N 0.263 116.021 115.700 0.096 0.000 2.693 195 S HA 0.607 5.184 4.470 0.178 0.000 0.276 195 S C 1.069 175.690 174.600 0.035 0.000 1.192 195 S CA -0.301 57.910 58.200 0.018 0.000 0.994 195 S CB 1.438 64.626 63.200 -0.021 0.000 1.012 195 S HN 0.848 nan 8.310 nan 0.000 0.550 196 A N 1.253 124.065 122.820 -0.013 0.000 1.933 196 A HA 0.133 4.560 4.320 0.178 0.000 0.218 196 A C 2.175 179.811 177.584 0.086 0.000 1.175 196 A CA 1.690 53.748 52.037 0.034 0.000 0.628 196 A CB -1.834 17.186 19.000 0.035 0.000 0.814 196 A HN 1.153 nan 8.150 nan 0.000 0.444 197 G N -0.393 108.474 108.800 0.112 0.000 2.442 197 G HA2 -0.226 3.841 3.960 0.178 0.000 0.219 197 G HA3 -0.226 3.841 3.960 0.178 0.000 0.219 197 G C 1.415 176.330 174.900 0.025 0.000 1.141 197 G CA 1.090 46.260 45.100 0.117 0.000 0.763 197 G HN 0.690 nan 8.290 nan 0.000 0.554 198 E N -0.167 120.063 120.200 0.050 0.000 2.170 198 E HA 0.048 4.504 4.350 0.178 0.000 0.191 198 E C 2.716 179.352 176.600 0.060 0.000 0.981 198 E CA 0.009 56.461 56.400 0.085 0.000 0.830 198 E CB -0.021 29.777 29.700 0.165 0.000 0.775 198 E HN 0.299 nan 8.360 nan 0.000 0.470 199 R N 0.689 121.201 120.500 0.021 0.000 2.075 199 R HA -0.070 4.376 4.340 0.178 0.000 0.232 199 R C 2.495 178.717 176.300 -0.129 0.000 1.126 199 R CA 0.960 57.019 56.100 -0.069 0.000 0.963 199 R CB -0.318 29.942 30.300 -0.066 0.000 0.858 199 R HN 0.227 nan 8.270 nan 0.000 0.435 200 I N 1.046 121.484 120.570 -0.220 0.000 2.202 200 I HA -0.236 4.040 4.170 0.178 0.000 0.242 200 I C 2.243 178.184 176.117 -0.293 0.000 1.091 200 I CA 1.291 62.319 61.300 -0.452 0.000 1.368 200 I CB 0.008 37.409 38.000 -0.998 0.000 1.058 200 I HN 0.026 nan 8.210 nan 0.000 0.410 201 V N -1.419 118.411 119.914 -0.140 0.000 2.515 201 V HA -0.244 3.983 4.120 0.178 0.000 0.250 201 V C 2.146 178.239 176.094 -0.002 0.000 1.058 201 V CA 2.216 64.524 62.300 0.014 0.000 1.064 201 V CB -1.033 30.834 31.823 0.074 0.000 0.675 201 V HN 0.502 nan 8.190 nan 0.000 0.461 202 D N 0.701 121.087 120.400 -0.023 0.000 2.097 202 D HA -0.141 4.606 4.640 0.178 0.000 0.197 202 D C 1.947 178.222 176.300 -0.041 0.000 0.984 202 D CA 2.139 56.125 54.000 -0.024 0.000 0.826 202 D CB -0.317 40.452 40.800 -0.052 0.000 0.973 202 D HN 0.517 nan 8.370 nan 0.000 0.460 203 I N 0.225 120.756 120.570 -0.065 0.000 2.163 203 I HA -0.252 4.025 4.170 0.178 0.000 0.243 203 I C 2.388 178.497 176.117 -0.013 0.000 1.085 203 I CA 0.901 62.173 61.300 -0.045 0.000 1.347 203 I CB -0.251 37.730 38.000 -0.032 0.000 1.044 203 I HN 0.129 nan 8.210 nan 0.000 0.408 204 I N 0.583 121.147 120.570 -0.011 0.000 2.315 204 I HA -0.250 4.027 4.170 0.178 0.000 0.248 204 I C 2.768 178.905 176.117 0.034 0.000 1.117 204 I CA 1.177 62.498 61.300 0.034 0.000 1.404 204 I CB -0.438 37.608 38.000 0.077 0.000 1.071 204 I HN 0.177 nan 8.210 nan 0.000 0.419 205 A N 0.903 123.736 122.820 0.023 0.000 1.898 205 A HA -0.224 4.203 4.320 0.178 0.000 0.216 205 A C 2.455 180.046 177.584 0.011 0.000 1.181 205 A CA 2.361 54.409 52.037 0.019 0.000 0.620 205 A CB -1.201 17.810 19.000 0.018 0.000 0.819 205 A HN 0.510 nan 8.150 nan 0.000 0.442 206 T N -2.603 111.952 114.554 0.001 0.000 2.915 206 T HA -0.138 4.319 4.350 0.178 0.000 0.269 206 T C 1.412 176.113 174.700 0.001 0.000 1.071 206 T CA 1.776 63.873 62.100 -0.004 0.000 1.132 206 T CB -0.356 68.502 68.868 -0.017 0.000 0.878 206 T HN 0.429 nan 8.240 nan 0.000 0.479 207 D N 0.808 121.213 120.400 0.008 0.000 2.234 207 D HA 0.118 4.865 4.640 0.178 0.000 0.205 207 D C 1.808 178.119 176.300 0.017 0.000 0.962 207 D CA 0.312 54.321 54.000 0.014 0.000 0.855 207 D CB -0.390 40.426 40.800 0.027 0.000 0.951 207 D HN 0.501 nan 8.370 nan 0.000 0.500 208 I N 0.073 120.654 120.570 0.019 0.000 2.614 208 I HA -0.140 4.136 4.170 0.178 0.000 0.258 208 I C 0.961 177.084 176.117 0.009 0.000 1.189 208 I CA 0.723 62.032 61.300 0.016 0.000 1.462 208 I CB -0.118 37.892 38.000 0.017 0.000 1.092 208 I HN 0.114 nan 8.210 nan 0.000 0.442 209 Q N 0.000 119.804 119.800 0.007 0.000 2.315 209 Q HA 0.000 4.447 4.340 0.178 0.000 0.214 209 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 209 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481