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 1b92_1_A DATA FIRST_RESID 56 DATA SEQUENCE CSPGIWQLDC THLEGKVILV AVHVASGYIE AEVIPAETGQ ETAYFLLKLA DATA SEQUENCE GRWPVKTVHT DNGSNFTSTT VKAACWWAGI KQEFGXXXXX XXXAVIESMN DATA SEQUENCE KELKKIIGQV RDQAEHLKTA VQMAVFIHNK KRKGXXXGYS AGERIVDIIA DATA SEQUENCE TDIQT 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 0.000 174.933 174.990 -0.094 0.000 1.270 56 C CA 0.000 58.956 59.018 -0.104 0.000 1.963 56 C CB 0.000 27.652 27.740 -0.147 0.000 2.134 57 S N 1.448 117.105 115.700 -0.072 0.000 2.563 57 S HA 0.390 4.858 4.470 -0.003 0.000 0.294 57 S C -0.846 173.723 174.600 -0.051 0.000 1.279 57 S CA 0.609 58.787 58.200 -0.037 0.000 1.069 57 S CB 0.519 63.712 63.200 -0.012 0.000 0.828 57 S HN 0.642 nan 8.310 nan 0.000 0.497 58 P HA 0.145 nan 4.420 nan 0.000 0.233 58 P C 0.942 178.372 177.300 0.217 0.000 1.167 58 P CA 0.719 63.880 63.100 0.103 0.000 0.770 58 P CB -0.241 31.522 31.700 0.104 0.000 0.837 59 G N -0.752 108.146 108.800 0.164 0.000 3.233 59 G HA2 0.213 4.171 3.960 -0.003 0.000 0.234 59 G HA3 0.213 4.171 3.960 -0.003 0.000 0.234 59 G C 0.337 175.421 174.900 0.308 0.000 1.137 59 G CA -0.136 45.124 45.100 0.267 0.000 0.763 59 G HN 0.205 nan 8.290 nan 0.000 0.549 60 I N 0.536 121.173 120.570 0.113 0.000 2.331 60 I HA 0.435 4.604 4.170 -0.003 0.000 0.292 60 I C -0.746 175.356 176.117 -0.026 0.000 0.998 60 I CA -0.789 60.563 61.300 0.087 0.000 1.267 60 I CB 1.200 39.181 38.000 -0.032 0.000 1.386 60 I HN -0.001 nan 8.210 nan 0.000 0.476 61 W N 4.201 125.549 121.300 0.080 0.000 2.864 61 W HA 0.533 5.191 4.660 -0.003 0.000 0.343 61 W C -0.420 176.179 176.519 0.134 0.000 1.109 61 W CA -0.581 56.832 57.345 0.114 0.000 1.192 61 W CB 1.528 31.090 29.460 0.171 0.000 1.426 61 W HN 0.263 nan 8.180 nan 0.000 0.529 62 Q N 1.857 121.866 119.800 0.349 0.000 2.331 62 Q HA 0.709 5.048 4.340 -0.003 0.000 0.267 62 Q C -1.951 174.203 176.000 0.256 0.000 1.006 62 Q CA -0.432 55.534 55.803 0.272 0.000 0.818 62 Q CB 1.285 30.129 28.738 0.177 0.000 1.276 62 Q HN 0.468 nan 8.270 nan 0.000 0.450 63 L N 3.983 125.332 121.223 0.209 0.000 2.376 63 L HA 0.618 4.956 4.340 -0.003 0.000 0.275 63 L C -0.968 175.887 176.870 -0.025 0.000 0.987 63 L CA -0.153 54.758 54.840 0.117 0.000 0.828 63 L CB 2.058 44.236 42.059 0.197 0.000 1.249 63 L HN 0.742 nan 8.230 nan 0.000 0.409 64 D N 1.055 121.406 120.400 -0.083 0.000 2.559 64 D HA 0.535 5.173 4.640 -0.003 0.000 0.250 64 D C -1.286 174.924 176.300 -0.150 0.000 1.135 64 D CA -0.258 53.666 54.000 -0.126 0.000 0.955 64 D CB 2.462 43.208 40.800 -0.090 0.000 1.442 64 D HN 0.343 nan 8.370 nan 0.000 0.471 65 C N 0.270 119.481 119.300 -0.149 0.000 2.493 65 C HA 0.779 5.237 4.460 -0.003 0.000 0.326 65 C C 0.104 174.978 174.990 -0.194 0.000 1.200 65 C CA -0.281 58.620 59.018 -0.194 0.000 1.739 65 C CB 1.440 29.044 27.740 -0.227 0.000 2.300 65 C HN 0.527 nan 8.230 nan 0.000 0.500 66 T N 0.538 114.933 114.554 -0.265 0.000 2.906 66 T HA 0.518 4.866 4.350 -0.003 0.000 0.295 66 T C -1.255 173.215 174.700 -0.384 0.000 1.061 66 T CA -0.551 61.436 62.100 -0.188 0.000 1.000 66 T CB 1.189 70.016 68.868 -0.070 0.000 1.103 66 T HN 0.677 nan 8.240 nan 0.000 0.486 67 H N 0.252 119.308 119.070 -0.024 0.000 2.492 67 H HA 0.830 5.385 4.556 -0.003 0.000 0.345 67 H C -0.971 174.350 175.328 -0.010 0.000 1.136 67 H CA -0.850 55.188 56.048 -0.017 0.000 1.202 67 H CB 1.498 31.250 29.762 -0.017 0.000 1.524 67 H HN 0.378 nan 8.280 nan 0.000 0.506 68 L N 1.531 122.803 121.223 0.080 0.000 2.641 68 L HA 0.207 4.546 4.340 -0.003 0.000 0.261 68 L C -0.412 176.485 176.870 0.045 0.000 0.926 68 L CA -0.095 54.775 54.840 0.050 0.000 0.917 68 L CB 1.293 43.366 42.059 0.023 0.000 1.361 68 L HN 0.938 nan 8.230 nan 0.000 0.417 69 E N 3.492 123.717 120.200 0.042 0.000 2.791 69 E HA -0.241 4.107 4.350 -0.003 0.000 0.271 69 E C 0.986 177.610 176.600 0.040 0.000 1.044 69 E CA 0.905 57.327 56.400 0.036 0.000 0.814 69 E CB -1.348 28.372 29.700 0.033 0.000 1.400 69 E HN 1.394 nan 8.360 nan 0.000 0.423 70 G N -0.153 108.678 108.800 0.052 0.000 2.159 70 G HA2 -0.360 3.598 3.960 -0.003 0.000 0.256 70 G HA3 -0.360 3.598 3.960 -0.003 0.000 0.256 70 G C 0.171 175.108 174.900 0.061 0.000 0.977 70 G CA 1.008 46.141 45.100 0.054 0.000 0.652 70 G HN 0.273 nan 8.290 nan 0.000 0.531 71 K N -0.797 119.635 120.400 0.054 0.000 2.306 71 K HA 0.740 5.059 4.320 -0.003 0.000 0.236 71 K C -0.389 176.207 176.600 -0.007 0.000 1.013 71 K CA -0.962 55.342 56.287 0.029 0.000 0.857 71 K CB 2.701 35.210 32.500 0.015 0.000 1.214 71 K HN 0.028 nan 8.250 nan 0.000 0.449 72 V N 2.490 122.372 119.914 -0.054 0.000 2.435 72 V HA 0.412 4.531 4.120 -0.003 0.000 0.290 72 V C -0.425 175.586 176.094 -0.139 0.000 1.030 72 V CA -0.741 61.454 62.300 -0.175 0.000 0.881 72 V CB 1.167 32.906 31.823 -0.140 0.000 0.983 72 V HN 0.550 nan 8.190 nan 0.000 0.445 73 I N 5.450 125.905 120.570 -0.191 0.000 2.382 73 I HA 0.411 4.579 4.170 -0.003 0.000 0.286 73 I C -0.382 175.637 176.117 -0.163 0.000 1.002 73 I CA -0.354 60.870 61.300 -0.125 0.000 1.135 73 I CB 1.670 39.618 38.000 -0.087 0.000 1.288 73 I HN 0.423 nan 8.210 nan 0.000 0.448 74 L N 7.704 128.831 121.223 -0.161 0.000 2.290 74 L HA 0.516 4.854 4.340 -0.003 0.000 0.284 74 L C -0.850 175.861 176.870 -0.265 0.000 1.078 74 L CA -0.422 54.250 54.840 -0.280 0.000 0.815 74 L CB 1.036 42.831 42.059 -0.442 0.000 1.162 74 L HN 0.349 nan 8.230 nan 0.000 0.435 75 V N 5.059 124.840 119.914 -0.221 0.000 2.444 75 V HA 0.610 4.728 4.120 -0.003 0.000 0.294 75 V C 0.058 176.131 176.094 -0.036 0.000 1.022 75 V CA -0.547 61.695 62.300 -0.097 0.000 0.850 75 V CB 1.481 33.265 31.823 -0.066 0.000 0.992 75 V HN 0.857 nan 8.190 nan 0.000 0.426 76 A N 4.925 127.822 122.820 0.128 0.000 2.318 76 A HA 0.896 5.214 4.320 -0.003 0.000 0.324 76 A C -0.800 177.025 177.584 0.402 0.000 1.170 76 A CA -0.539 51.700 52.037 0.337 0.000 0.810 76 A CB 1.503 20.850 19.000 0.579 0.000 1.198 76 A HN 0.686 nan 8.150 nan 0.000 0.484 77 V N 3.356 123.484 119.914 0.357 0.000 2.487 77 V HA 0.252 4.371 4.120 -0.003 0.000 0.298 77 V C 0.060 176.120 176.094 -0.057 0.000 1.028 77 V CA -0.607 61.785 62.300 0.153 0.000 0.860 77 V CB 1.568 33.410 31.823 0.033 0.000 0.991 77 V HN 0.971 nan 8.190 nan 0.000 0.427 78 H N 4.209 122.922 119.070 -0.595 0.000 3.015 78 H HA 0.181 4.735 4.556 -0.004 0.000 0.268 78 H C 0.797 175.793 175.328 -0.552 0.000 1.113 78 H CA -0.172 55.124 56.048 -1.253 0.000 1.479 78 H CB 1.546 30.392 29.762 -1.528 0.000 1.493 78 H HN 0.533 nan 8.280 nan 0.000 0.486 79 V N 5.380 124.865 119.914 -0.715 0.000 2.282 79 V HA -0.351 3.768 4.120 -0.003 0.000 0.249 79 V C 2.656 178.483 176.094 -0.444 0.000 1.057 79 V CA 2.259 64.297 62.300 -0.438 0.000 1.032 79 V CB -1.039 30.610 31.823 -0.290 0.000 0.645 79 V HN 0.872 nan 8.190 nan 0.000 0.447 80 A N 0.155 122.584 122.820 -0.652 0.000 2.015 80 A HA -0.152 4.167 4.320 -0.003 0.000 0.219 80 A C 2.389 179.853 177.584 -0.200 0.000 1.163 80 A CA 2.207 54.023 52.037 -0.368 0.000 0.646 80 A CB -0.406 18.395 19.000 -0.331 0.000 0.806 80 A HN 0.720 nan 8.150 nan 0.000 0.448 81 S N -3.511 112.104 115.700 -0.141 0.000 2.506 81 S HA 0.423 4.891 4.470 -0.003 0.000 0.219 81 S C 1.453 176.067 174.600 0.023 0.000 1.031 81 S CA 1.114 59.318 58.200 0.006 0.000 0.911 81 S CB 0.196 63.451 63.200 0.090 0.000 0.812 81 S HN 1.848 nan 8.310 nan 0.000 0.497 82 G N 0.637 109.440 108.800 0.006 0.000 2.176 82 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.253 82 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.253 82 G C -0.089 174.946 174.900 0.226 0.000 0.979 82 G CA 0.185 45.340 45.100 0.091 0.000 0.641 82 G HN 0.766 nan 8.290 nan 0.000 0.530 83 Y N 1.067 121.378 120.300 0.018 0.000 2.511 83 Y HA 0.561 5.110 4.550 -0.001 0.000 0.332 83 Y C 0.597 176.551 175.900 0.091 0.000 1.177 83 Y CA 0.023 58.145 58.100 0.037 0.000 1.422 83 Y CB 0.288 38.656 38.460 -0.154 0.000 1.271 83 Y HN 0.223 nan 8.280 nan 0.000 0.550 84 I N 5.578 125.931 120.570 -0.361 0.000 2.740 84 I HA 0.344 4.513 4.170 -0.003 0.000 0.303 84 I C -0.912 175.055 176.117 -0.251 0.000 1.044 84 I CA -0.932 60.268 61.300 -0.167 0.000 1.064 84 I CB 2.011 39.928 38.000 -0.138 0.000 1.249 84 I HN 0.572 nan 8.210 nan 0.000 0.433 85 E N 3.998 124.272 120.200 0.123 0.000 2.256 85 E HA 0.731 5.080 4.350 -0.003 0.000 0.268 85 E C -1.331 175.449 176.600 0.299 0.000 0.877 85 E CA -0.763 55.771 56.400 0.222 0.000 0.757 85 E CB 2.705 32.623 29.700 0.365 0.000 1.183 85 E HN 0.640 nan 8.360 nan 0.000 0.418 86 A N 2.664 125.631 122.820 0.244 0.000 2.527 86 A HA 0.748 5.066 4.320 -0.003 0.000 0.293 86 A C -1.019 176.724 177.584 0.264 0.000 1.117 86 A CA -0.712 51.459 52.037 0.224 0.000 0.723 86 A CB 1.888 20.942 19.000 0.089 0.000 1.313 86 A HN 0.457 nan 8.150 nan 0.000 0.411 87 E N -0.124 120.209 120.200 0.222 0.000 2.356 87 E HA 0.453 4.801 4.350 -0.003 0.000 0.275 87 E C -1.584 175.069 176.600 0.089 0.000 0.904 87 E CA -0.591 55.928 56.400 0.197 0.000 0.757 87 E CB 2.158 32.045 29.700 0.310 0.000 1.232 87 E HN 0.343 nan 8.360 nan 0.000 0.442 88 V N 3.645 123.602 119.914 0.071 0.000 2.350 88 V HA 0.383 4.501 4.120 -0.003 0.000 0.276 88 V C 0.395 176.510 176.094 0.035 0.000 1.028 88 V CA -0.501 61.817 62.300 0.030 0.000 0.860 88 V CB 0.429 32.266 31.823 0.023 0.000 0.990 88 V HN 0.476 nan 8.190 nan 0.000 0.453 89 I N 4.155 124.733 120.570 0.014 0.000 2.607 89 I HA 0.590 4.758 4.170 -0.003 0.000 0.305 89 I C -1.421 174.700 176.117 0.007 0.000 0.995 89 I CA -2.294 59.020 61.300 0.024 0.000 1.148 89 I CB 1.967 39.987 38.000 0.033 0.000 1.323 89 I HN 0.314 nan 8.210 nan 0.000 0.461 90 P HA 0.014 nan 4.420 nan 0.000 0.216 90 P C 0.299 177.603 177.300 0.008 0.000 1.153 90 P CA 1.193 64.296 63.100 0.004 0.000 0.848 90 P CB 0.242 31.941 31.700 -0.002 0.000 0.787 91 A N -0.960 121.867 122.820 0.010 0.000 2.606 91 A HA 0.376 4.694 4.320 -0.003 0.000 0.293 91 A C -1.017 176.576 177.584 0.015 0.000 1.082 91 A CA -0.617 51.430 52.037 0.016 0.000 0.685 91 A CB 0.640 19.650 19.000 0.018 0.000 1.284 91 A HN -0.115 nan 8.150 nan 0.000 0.408 92 E N 1.678 121.891 120.200 0.022 0.000 1.795 92 E HA 0.306 4.654 4.350 -0.003 0.000 0.261 92 E C 0.099 176.713 176.600 0.023 0.000 1.238 92 E CA 0.293 56.702 56.400 0.016 0.000 1.001 92 E CB 0.045 29.767 29.700 0.038 0.000 1.065 92 E HN 0.651 nan 8.360 nan 0.000 0.418 93 T N -1.696 112.875 114.554 0.029 0.000 2.930 93 T HA 0.436 4.785 4.350 -0.003 0.000 0.290 93 T C 1.296 176.029 174.700 0.055 0.000 1.052 93 T CA -0.526 61.595 62.100 0.036 0.000 1.017 93 T CB 1.753 70.639 68.868 0.031 0.000 1.137 93 T HN 0.194 nan 8.240 nan 0.000 0.511 94 G N 0.244 109.079 108.800 0.058 0.000 2.440 94 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.218 94 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.218 94 G C 1.224 176.179 174.900 0.092 0.000 1.154 94 G CA 0.850 45.999 45.100 0.081 0.000 0.767 94 G HN 0.683 nan 8.290 nan 0.000 0.552 95 Q N 0.459 120.302 119.800 0.071 0.000 2.061 95 Q HA -0.059 4.280 4.340 -0.003 0.000 0.204 95 Q C 2.560 178.630 176.000 0.117 0.000 0.984 95 Q CA 1.470 57.316 55.803 0.072 0.000 0.846 95 Q CB -0.205 28.550 28.738 0.029 0.000 0.902 95 Q HN 0.462 nan 8.270 nan 0.000 0.421 96 E N -0.412 119.854 120.200 0.109 0.000 2.072 96 E HA -0.099 4.249 4.350 -0.003 0.000 0.191 96 E C 2.039 178.773 176.600 0.224 0.000 0.985 96 E CA 1.495 57.992 56.400 0.162 0.000 0.801 96 E CB -0.262 29.501 29.700 0.104 0.000 0.750 96 E HN 0.382 nan 8.360 nan 0.000 0.452 97 T N 1.510 116.164 114.554 0.168 0.000 2.746 97 T HA -0.107 4.241 4.350 -0.003 0.000 0.267 97 T C 2.011 176.848 174.700 0.228 0.000 1.039 97 T CA 1.468 63.681 62.100 0.188 0.000 1.142 97 T CB -0.204 68.770 68.868 0.177 0.000 0.866 97 T HN 0.257 nan 8.240 nan 0.000 0.444 98 A N 0.558 123.494 122.820 0.193 0.000 1.902 98 A HA -0.097 4.221 4.320 -0.003 0.000 0.217 98 A C 2.117 179.808 177.584 0.179 0.000 1.181 98 A CA 1.503 53.639 52.037 0.164 0.000 0.623 98 A CB -1.031 18.053 19.000 0.141 0.000 0.818 98 A HN 0.561 nan 8.150 nan 0.000 0.443 99 Y N -0.904 119.446 120.300 0.084 0.000 2.181 99 Y HA -0.191 4.358 4.550 -0.002 0.000 0.288 99 Y C 1.970 177.913 175.900 0.071 0.000 1.146 99 Y CA 1.729 59.861 58.100 0.052 0.000 1.164 99 Y CB -0.549 37.939 38.460 0.046 0.000 0.982 99 Y HN 0.348 nan 8.280 nan 0.000 0.515 100 F N -0.129 119.814 119.950 -0.012 0.000 2.146 100 F HA -0.188 4.338 4.527 -0.003 0.000 0.298 100 F C 1.943 177.673 175.800 -0.117 0.000 1.096 100 F CA 1.563 59.511 58.000 -0.086 0.000 1.275 100 F CB -0.574 38.441 39.000 0.025 0.000 1.008 100 F HN 0.026 nan 8.300 nan 0.000 0.480 101 L N -0.389 120.962 121.223 0.213 0.000 2.012 101 L HA -0.232 4.106 4.340 -0.003 0.000 0.210 101 L C 2.453 179.275 176.870 -0.080 0.000 1.073 101 L CA 1.207 56.097 54.840 0.083 0.000 0.748 101 L CB -0.917 41.189 42.059 0.078 0.000 0.891 101 L HN 0.281 nan 8.230 nan 0.000 0.431 102 L N -0.173 120.995 121.223 -0.092 0.000 2.046 102 L HA -0.219 4.120 4.340 -0.003 0.000 0.208 102 L C 2.482 179.222 176.870 -0.216 0.000 1.077 102 L CA 1.815 56.588 54.840 -0.113 0.000 0.747 102 L CB -0.551 41.439 42.059 -0.115 0.000 0.896 102 L HN 0.100 nan 8.230 nan 0.000 0.432 103 K N -0.849 119.317 120.400 -0.390 0.000 2.002 103 K HA -0.201 4.117 4.320 -0.003 0.000 0.209 103 K C 2.081 178.461 176.600 -0.367 0.000 1.048 103 K CA 1.718 57.744 56.287 -0.434 0.000 0.930 103 K CB -0.606 31.535 32.500 -0.598 0.000 0.714 103 K HN 0.257 nan 8.250 nan 0.000 0.438 104 L N 1.266 122.218 121.223 -0.452 0.000 2.013 104 L HA -0.212 4.126 4.340 -0.003 0.000 0.212 104 L C 2.187 178.903 176.870 -0.256 0.000 1.073 104 L CA 2.066 56.674 54.840 -0.387 0.000 0.753 104 L CB -0.664 41.132 42.059 -0.438 0.000 0.890 104 L HN 0.172 nan 8.230 nan 0.000 0.432 105 A N -1.110 121.591 122.820 -0.199 0.000 2.121 105 A HA 0.018 4.336 4.320 -0.003 0.000 0.218 105 A C 2.162 179.692 177.584 -0.089 0.000 1.154 105 A CA 1.191 53.160 52.037 -0.113 0.000 0.679 105 A CB -1.217 17.751 19.000 -0.054 0.000 0.795 105 A HN 0.553 nan 8.150 nan 0.000 0.458 106 G N -1.157 107.571 108.800 -0.120 0.000 2.777 106 G HA2 0.034 3.993 3.960 -0.003 0.000 0.211 106 G HA3 0.034 3.993 3.960 -0.003 0.000 0.211 106 G C 1.626 176.415 174.900 -0.186 0.000 1.149 106 G CA 0.368 45.402 45.100 -0.110 0.000 0.785 106 G HN 0.548 nan 8.290 nan 0.000 0.536 107 R N -1.827 118.516 120.500 -0.260 0.000 2.167 107 R HA 0.222 4.560 4.340 -0.003 0.000 0.201 107 R C -0.088 175.800 176.300 -0.687 0.000 1.024 107 R CA 0.068 55.881 56.100 -0.478 0.000 1.053 107 R CB 0.364 30.390 30.300 -0.457 0.000 0.987 107 R HN 0.357 nan 8.270 nan 0.000 0.493 108 W N 0.923 122.157 121.300 -0.111 0.000 2.962 108 W HA 0.364 5.020 4.660 -0.006 0.000 0.341 108 W C -2.299 174.212 176.519 -0.014 0.000 1.155 108 W CA -2.477 54.848 57.345 -0.033 0.000 1.165 108 W CB 1.034 30.536 29.460 0.070 0.000 1.435 108 W HN -0.248 nan 8.180 nan 0.000 0.546 109 P HA 0.093 nan 4.420 nan 0.000 0.260 109 P C -0.514 176.942 177.300 0.259 0.000 1.651 109 P CA 0.159 63.379 63.100 0.200 0.000 1.139 109 P CB 0.044 31.844 31.700 0.166 0.000 1.756 110 V N 3.231 123.243 119.914 0.163 0.000 2.372 110 V HA 0.255 4.373 4.120 -0.003 0.000 0.261 110 V C 1.705 177.878 176.094 0.133 0.000 1.055 110 V CA 0.555 62.950 62.300 0.158 0.000 0.930 110 V CB 0.137 31.932 31.823 -0.047 0.000 1.031 110 V HN 0.450 nan 8.190 nan 0.000 0.479 111 K N 3.783 124.298 120.400 0.191 0.000 2.121 111 K HA 0.269 4.587 4.320 -0.003 0.000 0.203 111 K C 0.962 177.634 176.600 0.121 0.000 1.041 111 K CA 1.241 57.603 56.287 0.125 0.000 0.969 111 K CB 0.074 32.645 32.500 0.119 0.000 0.799 111 K HN 0.772 nan 8.250 nan 0.000 0.456 112 T N -2.580 112.075 114.554 0.168 0.000 2.903 112 T HA 0.632 4.981 4.350 -0.003 0.000 0.299 112 T C -1.014 173.801 174.700 0.193 0.000 1.093 112 T CA -0.643 61.543 62.100 0.143 0.000 1.002 112 T CB 1.782 70.730 68.868 0.134 0.000 1.127 112 T HN 0.122 nan 8.240 nan 0.000 0.488 113 V N 2.865 122.866 119.914 0.145 0.000 2.588 113 V HA 0.519 4.637 4.120 -0.003 0.000 0.304 113 V C -0.494 175.765 176.094 0.275 0.000 1.042 113 V CA -0.800 61.627 62.300 0.212 0.000 0.877 113 V CB 1.577 33.461 31.823 0.101 0.000 0.996 113 V HN 1.069 nan 8.190 nan 0.000 0.425 114 H N 2.258 121.459 119.070 0.218 0.000 2.621 114 H HA 0.726 5.281 4.556 -0.002 0.000 0.360 114 H C -1.122 174.314 175.328 0.180 0.000 1.163 114 H CA -0.113 56.035 56.048 0.166 0.000 1.194 114 H CB 2.464 32.270 29.762 0.073 0.000 1.649 114 H HN 0.702 nan 8.280 nan 0.000 0.532 115 T N 1.379 115.586 114.554 -0.578 0.000 2.843 115 T HA 0.139 4.487 4.350 -0.003 0.000 0.302 115 T C -0.375 173.968 174.700 -0.595 0.000 1.232 115 T CA -0.643 61.173 62.100 -0.474 0.000 1.009 115 T CB 1.338 69.824 68.868 -0.636 0.000 1.254 115 T HN 0.635 nan 8.240 nan 0.000 0.504 116 D N 1.627 121.837 120.400 -0.318 0.000 2.349 116 D HA 0.161 4.799 4.640 -0.003 0.000 0.214 116 D C 0.244 176.426 176.300 -0.196 0.000 1.063 116 D CA 0.372 54.250 54.000 -0.204 0.000 0.847 116 D CB 0.135 40.883 40.800 -0.086 0.000 0.933 116 D HN 0.553 nan 8.370 nan 0.000 0.513 117 N N -0.110 118.429 118.700 -0.270 0.000 2.716 117 N HA 0.212 4.950 4.740 -0.003 0.000 0.253 117 N C 1.180 176.492 175.510 -0.330 0.000 1.170 117 N CA -0.299 52.611 53.050 -0.233 0.000 0.807 117 N CB 0.767 39.145 38.487 -0.181 0.000 1.183 117 N HN -0.109 nan 8.380 nan 0.000 0.524 118 G N 0.535 109.177 108.800 -0.264 0.000 2.450 118 G HA2 -0.301 3.658 3.960 -0.003 0.000 0.220 118 G HA3 -0.301 3.658 3.960 -0.003 0.000 0.220 118 G C 1.500 176.300 174.900 -0.165 0.000 1.130 118 G CA 1.271 46.233 45.100 -0.231 0.000 0.760 118 G HN 0.605 nan 8.290 nan 0.000 0.557 119 S N 0.923 116.550 115.700 -0.123 0.000 2.474 119 S HA -0.098 4.370 4.470 -0.003 0.000 0.235 119 S C 2.017 176.569 174.600 -0.081 0.000 0.997 119 S CA 1.133 59.293 58.200 -0.066 0.000 0.949 119 S CB -0.337 62.837 63.200 -0.045 0.000 0.766 119 S HN 0.309 nan 8.310 nan 0.000 0.517 120 N N 1.322 119.904 118.700 -0.197 0.000 2.205 120 N HA -0.013 4.726 4.740 -0.003 0.000 0.186 120 N C 0.236 175.742 175.510 -0.007 0.000 1.015 120 N CA 1.031 53.964 53.050 -0.195 0.000 0.862 120 N CB -0.453 37.770 38.487 -0.439 0.000 0.986 120 N HN 0.492 nan 8.380 nan 0.000 0.429 121 F N -0.168 119.775 119.950 -0.012 0.000 2.639 121 F HA 0.210 4.735 4.527 -0.003 0.000 0.300 121 F C 1.837 177.647 175.800 0.018 0.000 1.109 121 F CA -0.181 57.821 58.000 0.004 0.000 1.335 121 F CB -0.805 38.189 39.000 -0.010 0.000 1.014 121 F HN -0.033 nan 8.300 nan 0.000 0.537 122 T N -3.614 111.042 114.554 0.169 0.000 3.065 122 T HA 0.071 4.420 4.350 -0.003 0.000 0.252 122 T C 1.046 175.801 174.700 0.093 0.000 1.099 122 T CA 0.296 62.467 62.100 0.117 0.000 1.063 122 T CB -0.412 68.501 68.868 0.075 0.000 0.948 122 T HN 0.119 nan 8.240 nan 0.000 0.506 123 S N 1.071 116.828 115.700 0.095 0.000 2.584 123 S HA 0.178 4.647 4.470 -0.003 0.000 0.270 123 S C 1.304 175.945 174.600 0.069 0.000 1.346 123 S CA -0.183 58.059 58.200 0.071 0.000 1.018 123 S CB 0.747 63.989 63.200 0.070 0.000 0.899 123 S HN 0.233 nan 8.310 nan 0.000 0.542 124 T N 2.441 117.024 114.554 0.048 0.000 2.665 124 T HA -0.134 4.214 4.350 -0.003 0.000 0.268 124 T C 1.930 176.662 174.700 0.053 0.000 1.035 124 T CA 2.240 64.363 62.100 0.037 0.000 1.151 124 T CB -1.063 67.816 68.868 0.018 0.000 0.862 124 T HN 0.836 nan 8.240 nan 0.000 0.438 125 T N 1.852 116.441 114.554 0.058 0.000 2.684 125 T HA -0.106 4.242 4.350 -0.003 0.000 0.267 125 T C 2.170 176.928 174.700 0.095 0.000 1.036 125 T CA 1.230 63.373 62.100 0.071 0.000 1.148 125 T CB -0.664 68.244 68.868 0.066 0.000 0.863 125 T HN 0.169 nan 8.240 nan 0.000 0.436 126 V N 1.432 121.408 119.914 0.103 0.000 2.295 126 V HA -0.170 3.949 4.120 -0.003 0.000 0.246 126 V C 2.431 178.579 176.094 0.090 0.000 1.049 126 V CA 1.622 63.987 62.300 0.109 0.000 1.024 126 V CB -0.507 31.408 31.823 0.154 0.000 0.648 126 V HN 0.467 nan 8.190 nan 0.000 0.447 127 K N 0.259 120.715 120.400 0.093 0.000 2.209 127 K HA -0.093 4.226 4.320 -0.003 0.000 0.204 127 K C 2.225 178.927 176.600 0.170 0.000 1.048 127 K CA 1.333 57.682 56.287 0.103 0.000 0.940 127 K CB -0.359 32.192 32.500 0.084 0.000 0.729 127 K HN 0.493 nan 8.250 nan 0.000 0.451 128 A N 1.385 124.303 122.820 0.164 0.000 1.930 128 A HA -0.047 4.271 4.320 -0.003 0.000 0.217 128 A C 2.352 180.168 177.584 0.387 0.000 1.175 128 A CA 1.590 53.790 52.037 0.271 0.000 0.627 128 A CB -0.562 18.537 19.000 0.165 0.000 0.815 128 A HN 0.304 nan 8.150 nan 0.000 0.443 129 A N -0.824 122.139 122.820 0.238 0.000 1.877 129 A HA -0.171 4.147 4.320 -0.003 0.000 0.216 129 A C 2.309 180.021 177.584 0.213 0.000 1.186 129 A CA 1.697 53.861 52.037 0.210 0.000 0.620 129 A CB -1.281 17.794 19.000 0.125 0.000 0.822 129 A HN 0.586 nan 8.150 nan 0.000 0.443 130 C N -2.645 116.744 119.300 0.147 0.000 2.429 130 C HA -0.127 4.331 4.460 -0.003 0.000 0.277 130 C C 2.347 177.436 174.990 0.165 0.000 1.262 130 C CA 0.563 59.640 59.018 0.097 0.000 1.733 130 C CB -1.634 26.119 27.740 0.022 0.000 2.010 130 C HN 0.878 nan 8.230 nan 0.000 0.483 131 W N 0.305 121.646 121.300 0.068 0.000 2.317 131 W HA -0.255 4.404 4.660 -0.002 0.000 0.318 131 W C 2.497 179.067 176.519 0.085 0.000 1.227 131 W CA 1.918 59.305 57.345 0.070 0.000 1.269 131 W CB -0.868 28.642 29.460 0.083 0.000 1.155 131 W HN 0.524 nan 8.180 nan 0.000 0.484 132 W N 0.938 122.103 121.300 -0.225 0.000 2.358 132 W HA -0.110 4.549 4.660 -0.003 0.000 0.303 132 W C 2.270 178.560 176.519 -0.382 0.000 1.208 132 W CA 3.140 60.143 57.345 -0.571 0.000 1.274 132 W CB -0.620 28.748 29.460 -0.153 0.000 1.138 132 W HN -0.016 nan 8.180 nan 0.000 0.515 133 A N -0.215 122.627 122.820 0.036 0.000 2.238 133 A HA 0.355 4.673 4.320 -0.003 0.000 0.208 133 A C 1.626 179.101 177.584 -0.182 0.000 1.177 133 A CA 0.973 52.975 52.037 -0.057 0.000 0.804 133 A CB -1.092 17.984 19.000 0.127 0.000 0.823 133 A HN 0.872 nan 8.150 nan 0.000 0.482 134 G N -0.617 108.055 108.800 -0.214 0.000 2.160 134 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.244 134 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.244 134 G C -0.018 174.845 174.900 -0.063 0.000 1.022 134 G CA 0.308 45.307 45.100 -0.168 0.000 0.741 134 G HN 0.474 nan 8.290 nan 0.000 0.508 135 I N 0.193 120.747 120.570 -0.027 0.000 2.385 135 I HA 0.442 4.611 4.170 -0.003 0.000 0.294 135 I C 0.361 176.488 176.117 0.018 0.000 0.988 135 I CA -0.656 60.643 61.300 -0.003 0.000 1.265 135 I CB 1.318 39.304 38.000 -0.023 0.000 1.388 135 I HN -0.152 nan 8.210 nan 0.000 0.480 136 K N 4.561 124.985 120.400 0.040 0.000 2.281 136 K HA 0.377 4.695 4.320 -0.003 0.000 0.242 136 K C -0.763 175.866 176.600 0.049 0.000 0.971 136 K CA -0.872 55.459 56.287 0.075 0.000 0.834 136 K CB 1.859 34.435 32.500 0.126 0.000 1.181 136 K HN 0.519 nan 8.250 nan 0.000 0.435 137 Q N 1.439 121.269 119.800 0.049 0.000 2.286 137 Q HA 0.031 4.369 4.340 -0.003 0.000 0.257 137 Q C -0.492 175.455 176.000 -0.089 0.000 0.941 137 Q CA -0.019 55.739 55.803 -0.075 0.000 0.912 137 Q CB 0.823 29.451 28.738 -0.184 0.000 1.192 137 Q HN 0.407 nan 8.270 nan 0.000 0.410 138 E N 3.514 123.702 120.200 -0.021 0.000 2.290 138 E HA 0.017 4.366 4.350 -0.003 0.000 0.277 138 E C -0.830 175.723 176.600 -0.078 0.000 1.035 138 E CA -0.064 56.371 56.400 0.058 0.000 0.873 138 E CB 0.454 30.235 29.700 0.135 0.000 1.029 138 E HN 0.720 nan 8.360 nan 0.000 0.419 139 F N 2.613 122.638 119.950 0.125 0.000 2.661 139 F HA 0.317 4.842 4.527 -0.003 0.000 0.306 139 F C 0.847 176.683 175.800 0.059 0.000 1.094 139 F CA -0.120 57.944 58.000 0.107 0.000 1.254 139 F CB 1.248 40.296 39.000 0.079 0.000 1.040 139 F HN 0.451 nan 8.300 nan 0.000 0.562 150 V N 1.411 121.312 119.914 -0.022 0.000 2.222 150 V HA -0.274 3.845 4.120 -0.003 0.000 0.252 150 V C 2.242 178.325 176.094 -0.018 0.000 1.060 150 V CA 3.105 65.392 62.300 -0.022 0.000 1.027 150 V CB -1.061 30.734 31.823 -0.046 0.000 0.644 150 V HN 0.546 nan 8.190 nan 0.000 0.448 151 I N -0.450 120.107 120.570 -0.022 0.000 2.248 151 I HA -0.325 3.844 4.170 -0.003 0.000 0.248 151 I C 2.515 178.626 176.117 -0.010 0.000 1.107 151 I CA 2.211 63.504 61.300 -0.011 0.000 1.373 151 I CB -0.437 37.569 38.000 0.011 0.000 1.055 151 I HN 0.583 nan 8.210 nan 0.000 0.418 152 E N 0.462 120.659 120.200 -0.006 0.000 2.106 152 E HA -0.184 4.165 4.350 -0.003 0.000 0.192 152 E C 2.512 179.108 176.600 -0.008 0.000 0.984 152 E CA 1.336 57.733 56.400 -0.005 0.000 0.806 152 E CB -0.170 29.529 29.700 -0.001 0.000 0.750 152 E HN 0.628 nan 8.360 nan 0.000 0.458 153 S N 1.188 116.885 115.700 -0.004 0.000 2.338 153 S HA -0.164 4.304 4.470 -0.003 0.000 0.218 153 S C 2.033 176.632 174.600 -0.002 0.000 1.032 153 S CA 1.418 59.621 58.200 0.004 0.000 0.999 153 S CB -0.292 62.917 63.200 0.015 0.000 0.905 153 S HN -0.010 nan 8.310 nan 0.000 0.439 154 M N 1.405 120.996 119.600 -0.014 0.000 2.108 154 M HA -0.123 4.356 4.480 -0.003 0.000 0.261 154 M C 1.839 178.057 176.300 -0.136 0.000 1.066 154 M CA 1.412 56.662 55.300 -0.083 0.000 1.107 154 M CB -1.794 30.741 32.600 -0.108 0.000 1.356 154 M HN 0.460 nan 8.290 nan 0.000 0.406 155 N N 0.649 119.300 118.700 -0.081 0.000 2.106 155 N HA -0.125 4.613 4.740 -0.003 0.000 0.188 155 N C 2.103 177.582 175.510 -0.053 0.000 1.029 155 N CA 2.467 55.474 53.050 -0.072 0.000 0.848 155 N CB -0.324 38.136 38.487 -0.046 0.000 1.007 155 N HN 0.467 nan 8.380 nan 0.000 0.423 156 K N 1.410 121.792 120.400 -0.030 0.000 2.044 156 K HA -0.198 4.121 4.320 -0.003 0.000 0.210 156 K C 1.894 178.487 176.600 -0.011 0.000 1.049 156 K CA 1.867 58.145 56.287 -0.015 0.000 0.927 156 K CB -1.162 31.335 32.500 -0.004 0.000 0.713 156 K HN 0.371 nan 8.250 nan 0.000 0.443 157 E N -0.417 119.776 120.200 -0.011 0.000 2.130 157 E HA -0.181 4.168 4.350 -0.003 0.000 0.196 157 E C 2.106 178.702 176.600 -0.007 0.000 0.998 157 E CA 1.385 57.792 56.400 0.011 0.000 0.806 157 E CB -0.096 29.633 29.700 0.048 0.000 0.738 157 E HN 0.382 nan 8.360 nan 0.000 0.459 158 L N 1.175 122.360 121.223 -0.065 0.000 2.056 158 L HA -0.158 4.181 4.340 -0.003 0.000 0.207 158 L C 2.237 179.098 176.870 -0.015 0.000 1.078 158 L CA 1.788 56.593 54.840 -0.059 0.000 0.749 158 L CB -0.287 41.710 42.059 -0.103 0.000 0.901 158 L HN -0.103 nan 8.230 nan 0.000 0.433 159 K N -0.377 120.015 120.400 -0.014 0.000 2.097 159 K HA -0.212 4.107 4.320 -0.003 0.000 0.206 159 K C 2.204 178.809 176.600 0.009 0.000 1.049 159 K CA 1.413 57.699 56.287 -0.001 0.000 0.933 159 K CB -0.150 32.349 32.500 -0.001 0.000 0.717 159 K HN 0.241 nan 8.250 nan 0.000 0.442 160 K N 0.464 120.872 120.400 0.012 0.000 2.002 160 K HA -0.147 4.171 4.320 -0.003 0.000 0.209 160 K C 1.907 178.522 176.600 0.026 0.000 1.048 160 K CA 1.853 58.151 56.287 0.019 0.000 0.930 160 K CB -0.181 32.333 32.500 0.022 0.000 0.714 160 K HN 0.093 nan 8.250 nan 0.000 0.438 161 I N 1.155 121.747 120.570 0.036 0.000 2.226 161 I HA -0.293 3.876 4.170 -0.003 0.000 0.245 161 I C 2.282 178.421 176.117 0.037 0.000 1.100 161 I CA 1.135 62.463 61.300 0.046 0.000 1.374 161 I CB -0.262 37.781 38.000 0.073 0.000 1.057 161 I HN 0.192 nan 8.210 nan 0.000 0.413 162 I N 0.904 121.492 120.570 0.029 0.000 2.163 162 I HA -0.261 3.907 4.170 -0.003 0.000 0.243 162 I C 2.732 178.861 176.117 0.020 0.000 1.085 162 I CA 1.783 63.098 61.300 0.024 0.000 1.347 162 I CB -1.043 36.968 38.000 0.018 0.000 1.044 162 I HN 0.304 nan 8.210 nan 0.000 0.408 163 G N 0.055 108.865 108.800 0.017 0.000 2.446 163 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.217 163 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.217 163 G C 1.559 176.467 174.900 0.014 0.000 1.168 163 G CA 0.617 45.725 45.100 0.014 0.000 0.771 163 G HN 0.432 nan 8.290 nan 0.000 0.551 164 Q N -0.274 119.536 119.800 0.018 0.000 2.170 164 Q HA -0.034 4.304 4.340 -0.003 0.000 0.203 164 Q C 2.633 178.641 176.000 0.013 0.000 0.976 164 Q CA 1.588 57.401 55.803 0.017 0.000 0.858 164 Q CB -0.125 28.627 28.738 0.022 0.000 0.907 164 Q HN 0.586 nan 8.270 nan 0.000 0.433 165 V N -2.457 117.465 119.914 0.014 0.000 3.621 165 V HA 0.188 4.306 4.120 -0.003 0.000 0.285 165 V C 1.783 177.878 176.094 0.002 0.000 1.346 165 V CA 0.177 62.481 62.300 0.007 0.000 1.104 165 V CB 0.074 31.901 31.823 0.007 0.000 0.913 165 V HN 0.044 nan 8.190 nan 0.000 0.432 166 R N 2.897 123.400 120.500 0.006 0.000 2.119 166 R HA -0.158 4.180 4.340 -0.003 0.000 0.246 166 R C 1.784 178.080 176.300 -0.006 0.000 1.146 166 R CA 2.567 58.669 56.100 0.004 0.000 0.962 166 R CB -1.371 28.933 30.300 0.007 0.000 0.863 166 R HN 0.683 nan 8.270 nan 0.000 0.442 167 D N -0.705 119.690 120.400 -0.008 0.000 2.363 167 D HA -0.020 4.618 4.640 -0.003 0.000 0.226 167 D C 1.516 177.803 176.300 -0.021 0.000 1.020 167 D CA 0.484 54.475 54.000 -0.015 0.000 0.892 167 D CB -0.268 40.526 40.800 -0.011 0.000 0.900 167 D HN 0.498 nan 8.370 nan 0.000 0.531 168 Q N -1.000 118.788 119.800 -0.020 0.000 2.392 168 Q HA 0.395 4.734 4.340 -0.003 0.000 0.203 168 Q C 0.352 176.332 176.000 -0.033 0.000 0.917 168 Q CA 0.271 56.058 55.803 -0.026 0.000 0.939 168 Q CB 0.613 29.336 28.738 -0.026 0.000 1.063 168 Q HN 0.594 nan 8.270 nan 0.000 0.516 169 A N -0.950 121.850 122.820 -0.034 0.000 2.475 169 A HA 0.572 4.891 4.320 -0.003 0.000 0.301 169 A C 0.272 177.808 177.584 -0.079 0.000 1.059 169 A CA 0.143 52.154 52.037 -0.044 0.000 0.710 169 A CB 1.043 20.033 19.000 -0.016 0.000 1.288 169 A HN 0.181 nan 8.150 nan 0.000 0.408 170 E N 0.734 120.841 120.200 -0.155 0.000 2.028 170 E HA -0.065 4.283 4.350 -0.003 0.000 0.191 170 E C 0.660 177.085 176.600 -0.291 0.000 0.988 170 E CA 1.523 57.752 56.400 -0.285 0.000 0.799 170 E CB -0.591 28.810 29.700 -0.499 0.000 0.755 170 E HN 0.771 nan 8.360 nan 0.000 0.447 171 H N -1.020 118.051 119.070 0.002 0.000 2.472 171 H HA 0.341 4.896 4.556 -0.003 0.000 0.335 171 H C 1.227 176.559 175.328 0.006 0.000 1.136 171 H CA -0.417 55.634 56.048 0.005 0.000 1.264 171 H CB 1.820 31.586 29.762 0.007 0.000 1.486 171 H HN 0.214 nan 8.280 nan 0.000 0.517 172 L N 3.115 124.425 121.223 0.145 0.000 2.042 172 L HA -0.232 4.107 4.340 -0.003 0.000 0.210 172 L C 2.374 179.290 176.870 0.076 0.000 1.076 172 L CA 1.865 56.754 54.840 0.081 0.000 0.749 172 L CB -0.561 41.533 42.059 0.059 0.000 0.893 172 L HN 0.670 nan 8.230 nan 0.000 0.432 173 K N -2.106 118.344 120.400 0.083 0.000 2.103 173 K HA -0.162 4.156 4.320 -0.003 0.000 0.207 173 K C 1.726 178.366 176.600 0.068 0.000 1.048 173 K CA 1.942 58.266 56.287 0.061 0.000 0.930 173 K CB -1.119 31.405 32.500 0.040 0.000 0.716 173 K HN 0.328 nan 8.250 nan 0.000 0.444 174 T N 1.609 116.215 114.554 0.086 0.000 2.674 174 T HA -0.109 4.240 4.350 -0.003 0.000 0.265 174 T C 2.222 176.946 174.700 0.041 0.000 1.039 174 T CA 1.629 63.767 62.100 0.064 0.000 1.150 174 T CB -0.455 68.454 68.868 0.069 0.000 0.864 174 T HN 0.488 nan 8.240 nan 0.000 0.427 175 A N 1.097 123.941 122.820 0.039 0.000 1.917 175 A HA -0.116 4.202 4.320 -0.003 0.000 0.219 175 A C 2.604 180.210 177.584 0.036 0.000 1.182 175 A CA 1.684 53.737 52.037 0.028 0.000 0.633 175 A CB -1.209 17.807 19.000 0.026 0.000 0.819 175 A HN 0.361 nan 8.150 nan 0.000 0.448 176 V N -0.034 119.906 119.914 0.043 0.000 2.287 176 V HA -0.278 3.840 4.120 -0.003 0.000 0.248 176 V C 2.728 178.860 176.094 0.063 0.000 1.053 176 V CA 2.138 64.466 62.300 0.046 0.000 1.027 176 V CB -0.723 31.125 31.823 0.042 0.000 0.646 176 V HN 0.574 nan 8.190 nan 0.000 0.447 177 Q N -0.975 118.866 119.800 0.068 0.000 2.167 177 Q HA -0.044 4.294 4.340 -0.003 0.000 0.202 177 Q C 2.152 178.213 176.000 0.101 0.000 0.970 177 Q CA 1.405 57.263 55.803 0.091 0.000 0.855 177 Q CB -0.414 28.374 28.738 0.084 0.000 0.911 177 Q HN 0.604 nan 8.270 nan 0.000 0.438 178 M N -0.110 119.520 119.600 0.050 0.000 2.159 178 M HA -0.119 4.359 4.480 -0.003 0.000 0.263 178 M C 2.150 178.513 176.300 0.106 0.000 1.063 178 M CA 1.557 56.868 55.300 0.018 0.000 1.110 178 M CB -0.306 32.277 32.600 -0.029 0.000 1.374 178 M HN 0.161 nan 8.290 nan 0.000 0.411 179 A N -0.335 122.543 122.820 0.097 0.000 1.929 179 A HA -0.049 4.269 4.320 -0.003 0.000 0.216 179 A C 2.218 179.897 177.584 0.159 0.000 1.176 179 A CA 1.103 53.209 52.037 0.115 0.000 0.628 179 A CB -0.794 18.248 19.000 0.070 0.000 0.816 179 A HN 0.272 nan 8.150 nan 0.000 0.444 180 V N -0.985 119.015 119.914 0.144 0.000 2.287 180 V HA -0.263 3.856 4.120 -0.003 0.000 0.248 180 V C 2.267 178.486 176.094 0.207 0.000 1.053 180 V CA 2.259 64.646 62.300 0.144 0.000 1.027 180 V CB -0.965 30.921 31.823 0.105 0.000 0.646 180 V HN 0.646 nan 8.190 nan 0.000 0.447 181 F N 0.537 120.525 119.950 0.063 0.000 2.069 181 F HA -0.210 4.317 4.527 -0.001 0.000 0.298 181 F C 2.102 177.936 175.800 0.056 0.000 1.113 181 F CA 1.820 59.857 58.000 0.061 0.000 1.214 181 F CB -0.331 38.703 39.000 0.055 0.000 0.978 181 F HN 0.052 nan 8.300 nan 0.000 0.474 182 I N -0.229 120.608 120.570 0.446 0.000 2.127 182 I HA -0.381 3.787 4.170 -0.003 0.000 0.241 182 I C 2.738 178.931 176.117 0.128 0.000 1.075 182 I CA 1.904 63.372 61.300 0.279 0.000 1.334 182 I CB -0.906 37.222 38.000 0.213 0.000 1.040 182 I HN 0.307 nan 8.210 nan 0.000 0.405 183 H N 1.398 120.511 119.070 0.072 0.000 2.319 183 H HA -0.196 4.358 4.556 -0.002 0.000 0.297 183 H C 1.822 177.150 175.328 -0.000 0.000 1.097 183 H CA 2.061 58.124 56.048 0.025 0.000 1.285 183 H CB -0.013 29.753 29.762 0.008 0.000 1.368 183 H HN 0.312 nan 8.280 nan 0.000 0.495 184 N N 0.759 119.392 118.700 -0.112 0.000 2.309 184 N HA -0.079 4.659 4.740 -0.003 0.000 0.182 184 N C 1.730 177.156 175.510 -0.140 0.000 1.018 184 N CA 0.837 53.803 53.050 -0.140 0.000 0.876 184 N CB -0.098 38.367 38.487 -0.036 0.000 0.972 184 N HN 0.477 nan 8.380 nan 0.000 0.434 185 K N 0.381 120.684 120.400 -0.163 0.000 2.356 185 K HA 0.056 4.374 4.320 -0.003 0.000 0.195 185 K C 0.451 176.992 176.600 -0.098 0.000 1.037 185 K CA -0.057 56.141 56.287 -0.148 0.000 1.014 185 K CB 0.281 32.634 32.500 -0.245 0.000 0.815 185 K HN -0.057 nan 8.250 nan 0.000 0.507 186 K N 2.449 122.785 120.400 -0.107 0.000 2.436 186 K HA -0.020 4.299 4.320 -0.003 0.000 0.282 186 K C -0.488 176.066 176.600 -0.076 0.000 1.044 186 K CA 0.223 56.464 56.287 -0.077 0.000 1.028 186 K CB 0.386 32.840 32.500 -0.077 0.000 0.919 186 K HN -0.046 nan 8.250 nan 0.000 0.474 187 R N 4.229 124.696 120.500 -0.055 0.000 2.389 187 R HA 0.096 4.435 4.340 -0.003 0.000 0.295 187 R C -0.262 176.005 176.300 -0.055 0.000 1.075 187 R CA -0.009 56.056 56.100 -0.059 0.000 1.005 187 R CB 0.712 30.962 30.300 -0.083 0.000 0.987 187 R HN 0.485 nan 8.270 nan 0.000 0.452 188 K N 2.352 122.725 120.400 -0.045 0.000 2.533 188 K HA 0.285 4.604 4.320 -0.003 0.000 0.207 188 K C -0.157 176.424 176.600 -0.031 0.000 1.052 188 K CA -0.318 55.950 56.287 -0.031 0.000 1.030 188 K CB 1.759 34.249 32.500 -0.017 0.000 1.522 188 K HN 0.759 nan 8.250 nan 0.000 0.543 194 Y N 1.296 121.583 120.300 -0.022 0.000 2.488 194 Y HA 0.702 5.251 4.550 -0.002 0.000 0.325 194 Y C 1.270 177.148 175.900 -0.037 0.000 1.204 194 Y CA -0.282 57.802 58.100 -0.026 0.000 1.229 194 Y CB 1.820 40.267 38.460 -0.022 0.000 1.274 194 Y HN 0.617 nan 8.280 nan 0.000 0.493 195 S N 0.107 115.879 115.700 0.120 0.000 2.645 195 S HA 0.468 4.937 4.470 -0.003 0.000 0.266 195 S C 1.086 175.705 174.600 0.033 0.000 1.258 195 S CA -0.299 57.916 58.200 0.024 0.000 0.990 195 S CB 1.218 64.416 63.200 -0.004 0.000 0.967 195 S HN 0.856 nan 8.310 nan 0.000 0.556 196 A N 1.276 124.081 122.820 -0.025 0.000 1.933 196 A HA 0.135 4.453 4.320 -0.003 0.000 0.218 196 A C 2.160 179.811 177.584 0.112 0.000 1.175 196 A CA 1.665 53.725 52.037 0.038 0.000 0.628 196 A CB -1.791 17.222 19.000 0.022 0.000 0.814 196 A HN 1.128 nan 8.150 nan 0.000 0.444 197 G N -0.540 108.347 108.800 0.145 0.000 2.408 197 G HA2 -0.189 3.770 3.960 -0.003 0.000 0.217 197 G HA3 -0.189 3.770 3.960 -0.003 0.000 0.217 197 G C 1.416 176.339 174.900 0.039 0.000 1.150 197 G CA 0.968 46.174 45.100 0.176 0.000 0.776 197 G HN 0.651 nan 8.290 nan 0.000 0.542 198 E N 0.206 120.432 120.200 0.044 0.000 2.051 198 E HA -0.102 4.247 4.350 -0.003 0.000 0.192 198 E C 2.785 179.354 176.600 -0.052 0.000 0.991 198 E CA 0.734 57.146 56.400 0.020 0.000 0.799 198 E CB -0.095 29.675 29.700 0.116 0.000 0.748 198 E HN 0.349 nan 8.360 nan 0.000 0.449 199 R N 0.441 120.920 120.500 -0.035 0.000 2.075 199 R HA -0.072 4.267 4.340 -0.003 0.000 0.232 199 R C 2.534 178.769 176.300 -0.108 0.000 1.126 199 R CA 0.971 57.028 56.100 -0.071 0.000 0.963 199 R CB -0.393 29.893 30.300 -0.023 0.000 0.858 199 R HN 0.239 nan 8.270 nan 0.000 0.435 200 I N 1.253 121.720 120.570 -0.172 0.000 2.226 200 I HA -0.247 3.922 4.170 -0.003 0.000 0.245 200 I C 2.303 178.261 176.117 -0.265 0.000 1.100 200 I CA 1.311 62.386 61.300 -0.376 0.000 1.374 200 I CB -0.000 37.481 38.000 -0.864 0.000 1.057 200 I HN 0.068 nan 8.210 nan 0.000 0.413 201 V N -1.326 118.505 119.914 -0.138 0.000 2.427 201 V HA -0.247 3.872 4.120 -0.003 0.000 0.248 201 V C 2.176 178.247 176.094 -0.039 0.000 1.051 201 V CA 2.243 64.534 62.300 -0.014 0.000 1.048 201 V CB -0.925 30.922 31.823 0.040 0.000 0.666 201 V HN 0.488 nan 8.190 nan 0.000 0.456 202 D N 0.778 121.131 120.400 -0.080 0.000 2.084 202 D HA -0.167 4.472 4.640 -0.003 0.000 0.194 202 D C 1.926 178.186 176.300 -0.066 0.000 0.990 202 D CA 2.368 56.313 54.000 -0.091 0.000 0.826 202 D CB -0.372 40.335 40.800 -0.155 0.000 0.971 202 D HN 0.546 nan 8.370 nan 0.000 0.453 203 I N 0.324 120.853 120.570 -0.068 0.000 2.163 203 I HA -0.257 3.911 4.170 -0.003 0.000 0.243 203 I C 2.191 178.300 176.117 -0.014 0.000 1.085 203 I CA 0.595 61.874 61.300 -0.035 0.000 1.347 203 I CB -0.198 37.797 38.000 -0.008 0.000 1.044 203 I HN 0.148 nan 8.210 nan 0.000 0.408 204 I N 0.899 121.459 120.570 -0.018 0.000 2.252 204 I HA -0.212 3.956 4.170 -0.003 0.000 0.245 204 I C 2.851 178.984 176.117 0.027 0.000 1.102 204 I CA 1.612 62.931 61.300 0.032 0.000 1.385 204 I CB -1.723 36.339 38.000 0.104 0.000 1.064 204 I HN 0.172 nan 8.210 nan 0.000 0.414 205 A N 0.742 123.569 122.820 0.011 0.000 1.877 205 A HA -0.191 4.127 4.320 -0.003 0.000 0.216 205 A C 2.433 180.013 177.584 -0.006 0.000 1.186 205 A CA 2.462 54.499 52.037 0.001 0.000 0.620 205 A CB -1.146 17.848 19.000 -0.010 0.000 0.822 205 A HN 0.427 nan 8.150 nan 0.000 0.443 206 T N -0.274 114.271 114.554 -0.015 0.000 2.746 206 T HA -0.158 4.190 4.350 -0.003 0.000 0.267 206 T C 1.641 176.338 174.700 -0.005 0.000 1.039 206 T CA 1.709 63.799 62.100 -0.015 0.000 1.142 206 T CB -0.437 68.416 68.868 -0.024 0.000 0.866 206 T HN 0.610 nan 8.240 nan 0.000 0.444 207 D N 0.673 121.075 120.400 0.004 0.000 2.178 207 D HA -0.020 4.618 4.640 -0.003 0.000 0.201 207 D C 1.910 178.218 176.300 0.012 0.000 0.980 207 D CA 0.603 54.611 54.000 0.012 0.000 0.842 207 D CB -0.306 40.510 40.800 0.028 0.000 0.948 207 D HN 0.380 nan 8.370 nan 0.000 0.472 208 I N 0.115 120.691 120.570 0.011 0.000 2.179 208 I HA -0.215 3.954 4.170 -0.003 0.000 0.242 208 I C 1.188 177.305 176.117 0.000 0.000 1.088 208 I CA 0.950 62.254 61.300 0.007 0.000 1.357 208 I CB -0.278 37.724 38.000 0.003 0.000 1.051 208 I HN -0.012 nan 8.210 nan 0.000 0.409 209 Q N 1.952 121.750 119.800 -0.003 0.000 2.903 209 Q HA 0.231 4.569 4.340 -0.003 0.000 0.295 209 Q C 0.477 176.474 176.000 -0.005 0.000 1.157 209 Q CA 0.598 56.398 55.803 -0.006 0.000 0.930 209 Q CB -0.695 28.038 28.738 -0.008 0.000 1.571 209 Q HN 0.604 nan 8.270 nan 0.000 0.440 210 T N 0.000 114.552 114.554 -0.003 0.000 3.816 210 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 210 T CA 0.000 62.099 62.100 -0.003 0.000 1.349 210 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 210 T HN 0.000 nan 8.240 nan 0.000 0.658