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 2jhw_1_B DATA FIRST_RESID 65 DATA SEQUENCE AMVPNVVVTG LTLVCSSAPG PLELDLTGDL ESFKKQSFVL KEGVEYRIKI DATA SEQUENCE SFRVNREIVS GMKYIQHTYR KGVKIDKTDY MVGSYGPRAE AYAFLTPVEE DATA SEQUENCE APKGMLARGS YSIKSRFTDD DKTDHLSWEW NLTIKKDW 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 65 A HA 0.000 nan 4.320 nan 0.000 0.244 65 A C 0.000 177.596 177.584 0.021 0.000 1.274 65 A CA 0.000 52.048 52.037 0.018 0.000 0.836 65 A CB 0.000 19.010 19.000 0.017 0.000 0.831 66 M N -3.001 116.612 119.600 0.021 0.000 2.792 66 M HA -0.237 4.245 4.480 0.003 0.000 0.144 66 M C -0.545 175.770 176.300 0.025 0.000 0.701 66 M CA 2.085 57.398 55.300 0.022 0.000 0.545 66 M CB -2.086 30.523 32.600 0.016 0.000 2.012 66 M HN 0.525 nan 8.290 nan 0.000 0.267 67 V N 3.168 123.100 119.914 0.029 0.000 2.304 67 V HA 0.471 4.593 4.120 0.003 0.000 0.278 67 V C -1.686 174.437 176.094 0.048 0.000 1.018 67 V CA -1.368 60.954 62.300 0.036 0.000 0.814 67 V CB 0.899 32.740 31.823 0.031 0.000 1.021 67 V HN 0.126 nan 8.190 nan 0.000 0.440 68 P HA 0.171 nan 4.420 nan 0.000 0.270 68 P C 0.737 178.093 177.300 0.093 0.000 1.223 68 P CA -0.140 63.006 63.100 0.077 0.000 0.785 68 P CB 0.908 32.665 31.700 0.096 0.000 0.923 69 N N 0.392 119.154 118.700 0.102 0.000 2.106 69 N HA -0.074 4.668 4.740 0.003 0.000 0.188 69 N C -0.143 175.463 175.510 0.159 0.000 1.029 69 N CA 1.025 54.145 53.050 0.117 0.000 0.848 69 N CB -0.035 38.516 38.487 0.106 0.000 1.007 69 N HN 0.157 nan 8.380 nan 0.000 0.423 70 V N 0.941 120.977 119.914 0.203 0.000 2.417 70 V HA 0.462 4.583 4.120 0.003 0.000 0.291 70 V C -0.760 175.471 176.094 0.228 0.000 1.024 70 V CA -0.789 61.670 62.300 0.265 0.000 0.861 70 V CB 1.777 33.824 31.823 0.373 0.000 0.985 70 V HN -0.137 nan 8.190 nan 0.000 0.436 71 V N 5.586 125.583 119.914 0.138 0.000 2.482 71 V HA 0.370 4.492 4.120 0.003 0.000 0.295 71 V C -0.199 175.869 176.094 -0.043 0.000 1.026 71 V CA -0.641 61.683 62.300 0.041 0.000 0.856 71 V CB 2.097 33.942 31.823 0.037 0.000 1.001 71 V HN 0.610 nan 8.190 nan 0.000 0.424 72 V N 4.736 124.532 119.914 -0.197 0.000 2.530 72 V HA 0.240 4.362 4.120 0.003 0.000 0.282 72 V C 1.377 177.302 176.094 -0.282 0.000 1.048 72 V CA 0.700 62.795 62.300 -0.341 0.000 0.997 72 V CB 1.319 32.782 31.823 -0.600 0.000 0.987 72 V HN 1.072 nan 8.190 nan 0.000 0.477 73 T N 0.603 115.012 114.554 -0.242 0.000 3.000 73 T HA 0.463 4.815 4.350 0.003 0.000 0.248 73 T C 0.665 175.231 174.700 -0.223 0.000 1.034 73 T CA 0.462 62.448 62.100 -0.189 0.000 1.060 73 T CB 0.679 69.468 68.868 -0.132 0.000 0.983 73 T HN 1.030 nan 8.240 nan 0.000 0.482 74 G N 0.463 109.092 108.800 -0.284 0.000 2.576 74 G HA2 0.566 4.528 3.960 0.003 0.000 0.290 74 G HA3 0.566 4.528 3.960 0.003 0.000 0.290 74 G C -2.466 172.251 174.900 -0.304 0.000 1.442 74 G CA -0.930 44.005 45.100 -0.274 0.000 0.792 74 G HN 0.462 nan 8.290 nan 0.000 0.491 75 L N 0.242 121.309 121.223 -0.261 0.000 2.385 75 L HA 0.869 5.211 4.340 0.003 0.000 0.273 75 L C -0.700 176.065 176.870 -0.174 0.000 0.990 75 L CA -0.389 54.322 54.840 -0.214 0.000 0.821 75 L CB 2.367 44.282 42.059 -0.239 0.000 1.279 75 L HN 0.589 nan 8.230 nan 0.000 0.412 76 T N 5.301 119.747 114.554 -0.179 0.000 2.861 76 T HA 0.486 4.838 4.350 0.003 0.000 0.287 76 T C -0.590 173.992 174.700 -0.198 0.000 1.003 76 T CA -0.435 61.539 62.100 -0.210 0.000 0.977 76 T CB 1.597 70.363 68.868 -0.170 0.000 0.996 76 T HN 0.404 nan 8.240 nan 0.000 0.448 77 L N 3.290 124.338 121.223 -0.292 0.000 2.261 77 L HA 0.450 4.792 4.340 0.003 0.000 0.289 77 L C -0.296 176.508 176.870 -0.109 0.000 1.059 77 L CA -0.861 53.885 54.840 -0.156 0.000 0.816 77 L CB 0.942 42.827 42.059 -0.289 0.000 1.191 77 L HN 0.345 nan 8.230 nan 0.000 0.431 78 V N 3.080 122.986 119.914 -0.014 0.000 2.385 78 V HA 0.207 4.329 4.120 0.003 0.000 0.269 78 V C 0.010 176.125 176.094 0.034 0.000 1.043 78 V CA -0.281 62.001 62.300 -0.030 0.000 0.906 78 V CB 1.320 33.115 31.823 -0.047 0.000 0.995 78 V HN 0.895 nan 8.190 nan 0.000 0.467 79 C N 4.381 123.682 119.300 0.003 0.000 3.102 79 C HA 0.313 4.774 4.460 0.003 0.000 0.363 79 C C 1.617 176.600 174.990 -0.011 0.000 1.048 79 C CA -0.219 58.830 59.018 0.051 0.000 1.330 79 C CB 0.575 28.363 27.740 0.079 0.000 1.771 79 C HN 0.960 nan 8.230 nan 0.000 0.526 80 S N 2.185 117.886 115.700 0.002 0.000 2.374 80 S HA -0.166 4.305 4.470 0.003 0.000 0.227 80 S C 1.955 176.523 174.600 -0.053 0.000 1.037 80 S CA 2.150 60.334 58.200 -0.028 0.000 1.024 80 S CB -0.019 63.179 63.200 -0.004 0.000 0.861 80 S HN 0.903 nan 8.310 nan 0.000 0.456 81 S N 1.788 117.488 115.700 0.000 0.000 2.402 81 S HA 0.166 4.637 4.470 0.003 0.000 0.229 81 S C 1.079 175.466 174.600 -0.354 0.000 1.021 81 S CA 0.510 58.700 58.200 -0.017 0.000 0.974 81 S CB -0.423 62.944 63.200 0.278 0.000 0.800 81 S HN 0.661 nan 8.310 nan 0.000 0.484 82 A N 3.111 125.644 122.820 -0.480 0.000 2.566 82 A HA 0.227 4.549 4.320 0.003 0.000 0.245 82 A C -0.733 176.440 177.584 -0.686 0.000 1.056 82 A CA -0.876 50.599 52.037 -0.937 0.000 0.757 82 A CB 0.019 18.713 19.000 -0.510 0.000 0.979 82 A HN 0.235 nan 8.150 nan 0.000 0.508 83 P HA 0.103 nan 4.420 nan 0.000 0.241 83 P C 0.678 177.802 177.300 -0.293 0.000 1.191 83 P CA 1.357 64.186 63.100 -0.453 0.000 0.771 83 P CB 0.307 31.751 31.700 -0.426 0.000 0.929 84 G N 0.471 109.096 108.800 -0.292 0.000 2.949 84 G HA2 0.568 4.530 3.960 0.003 0.000 0.285 84 G HA3 0.568 4.530 3.960 0.003 0.000 0.285 84 G C -3.040 171.757 174.900 -0.172 0.000 1.395 84 G CA -1.254 43.740 45.100 -0.176 0.000 0.901 84 G HN -0.155 nan 8.290 nan 0.000 0.519 85 P HA 0.437 nan 4.420 nan 0.000 0.277 85 P C -0.946 176.254 177.300 -0.168 0.000 1.240 85 P CA -0.294 62.726 63.100 -0.134 0.000 0.798 85 P CB 1.753 33.400 31.700 -0.088 0.000 0.979 86 L N 1.405 122.456 121.223 -0.286 0.000 2.502 86 L HA 0.380 4.722 4.340 0.003 0.000 0.249 86 L C -0.009 176.468 176.870 -0.656 0.000 1.446 86 L CA -0.017 54.440 54.840 -0.639 0.000 0.887 86 L CB 0.857 42.478 42.059 -0.730 0.000 1.126 86 L HN 0.385 nan 8.230 nan 0.000 0.509 87 E N 1.781 121.860 120.200 -0.201 0.000 2.218 87 E HA 0.491 4.843 4.350 0.003 0.000 0.263 87 E C -1.431 175.260 176.600 0.153 0.000 0.879 87 E CA -0.408 55.964 56.400 -0.046 0.000 0.762 87 E CB 2.117 31.773 29.700 -0.073 0.000 1.166 87 E HN 0.282 nan 8.360 nan 0.000 0.415 88 L N 3.602 124.897 121.223 0.120 0.000 2.295 88 L HA 0.431 4.772 4.340 0.003 0.000 0.285 88 L C -0.871 175.922 176.870 -0.128 0.000 1.035 88 L CA -0.654 54.129 54.840 -0.095 0.000 0.806 88 L CB 1.265 43.195 42.059 -0.215 0.000 1.214 88 L HN 0.611 nan 8.230 nan 0.000 0.426 89 D N 4.330 124.677 120.400 -0.089 0.000 2.280 89 D HA 0.243 4.885 4.640 0.003 0.000 0.236 89 D C 0.127 176.444 176.300 0.029 0.000 1.082 89 D CA -0.172 53.806 54.000 -0.037 0.000 0.834 89 D CB 1.293 42.097 40.800 0.006 0.000 1.100 89 D HN 0.439 nan 8.370 nan 0.000 0.486 90 L N 3.169 124.340 121.223 -0.087 0.000 2.769 90 L HA 0.128 4.470 4.340 0.003 0.000 0.240 90 L C 1.622 178.436 176.870 -0.092 0.000 1.163 90 L CA 0.165 54.929 54.840 -0.127 0.000 0.962 90 L CB 0.160 41.964 42.059 -0.425 0.000 1.258 90 L HN 0.548 nan 8.230 nan 0.000 0.513 91 T N -4.137 110.388 114.554 -0.049 0.000 3.065 91 T HA 0.147 4.498 4.350 0.003 0.000 0.252 91 T C 1.203 175.890 174.700 -0.022 0.000 1.099 91 T CA 0.373 62.448 62.100 -0.042 0.000 1.063 91 T CB 0.224 69.068 68.868 -0.039 0.000 0.948 91 T HN 0.233 nan 8.240 nan 0.000 0.506 92 G N 2.174 110.965 108.800 -0.016 0.000 2.624 92 G HA2 0.404 4.366 3.960 0.003 0.000 0.217 92 G HA3 0.404 4.366 3.960 0.003 0.000 0.217 92 G C -0.209 174.665 174.900 -0.044 0.000 1.506 92 G CA -0.082 45.001 45.100 -0.028 0.000 1.072 92 G HN 0.488 nan 8.290 nan 0.000 0.568 93 D N -1.271 119.090 120.400 -0.065 0.000 2.393 93 D HA 0.182 4.823 4.640 0.003 0.000 0.246 93 D C 0.673 176.871 176.300 -0.170 0.000 1.275 93 D CA -0.187 53.763 54.000 -0.084 0.000 0.979 93 D CB 0.940 41.695 40.800 -0.075 0.000 1.101 93 D HN 0.178 nan 8.370 nan 0.000 0.505 94 L N -0.774 120.330 121.223 -0.198 0.000 3.520 94 L HA 0.144 4.485 4.340 0.003 0.000 0.323 94 L C 1.385 178.014 176.870 -0.401 0.000 1.246 94 L CA -0.257 54.359 54.840 -0.373 0.000 1.085 94 L CB 0.422 42.408 42.059 -0.122 0.000 1.477 94 L HN 0.283 nan 8.230 nan 0.000 0.624 95 E N 0.956 121.010 120.200 -0.243 0.000 2.478 95 E HA -0.051 4.300 4.350 0.003 0.000 0.198 95 E C 1.776 178.286 176.600 -0.150 0.000 1.046 95 E CA 0.784 57.099 56.400 -0.140 0.000 0.870 95 E CB 0.194 29.853 29.700 -0.069 0.000 0.818 95 E HN 0.430 nan 8.360 nan 0.000 0.527 96 S N -0.264 115.255 115.700 -0.302 0.000 2.720 96 S HA 0.011 4.482 4.470 0.003 0.000 0.222 96 S C 0.597 175.276 174.600 0.132 0.000 0.958 96 S CA -0.128 57.986 58.200 -0.143 0.000 0.943 96 S CB -0.383 62.727 63.200 -0.150 0.000 0.779 96 S HN 0.009 nan 8.310 nan 0.000 0.526 97 F N 0.701 120.677 119.950 0.045 0.000 2.791 97 F HA 0.554 5.083 4.527 0.003 0.000 0.308 97 F C 1.109 176.944 175.800 0.058 0.000 1.138 97 F CA -1.148 56.884 58.000 0.053 0.000 1.294 97 F CB 0.331 39.388 39.000 0.094 0.000 0.975 97 F HN 0.131 nan 8.300 nan 0.000 0.512 98 K N 0.867 121.380 120.400 0.188 0.000 2.593 98 K HA 0.242 4.563 4.320 0.003 0.000 0.208 98 K C 0.817 177.464 176.600 0.079 0.000 1.051 98 K CA 0.262 56.615 56.287 0.110 0.000 1.111 98 K CB -0.033 32.506 32.500 0.065 0.000 0.849 98 K HN -0.136 nan 8.250 nan 0.000 0.479 99 K N 0.166 120.623 120.400 0.095 0.000 2.603 99 K HA 0.057 4.379 4.320 0.003 0.000 0.202 99 K C -0.442 176.196 176.600 0.065 0.000 1.279 99 K CA 0.048 56.375 56.287 0.067 0.000 1.056 99 K CB 1.057 33.590 32.500 0.055 0.000 1.062 99 K HN 0.119 nan 8.250 nan 0.000 0.606 100 Q N 1.572 121.419 119.800 0.079 0.000 2.566 100 Q HA 0.241 4.582 4.340 0.003 0.000 0.221 100 Q C -0.479 175.456 176.000 -0.109 0.000 1.195 100 Q CA 0.102 55.903 55.803 -0.003 0.000 0.967 100 Q CB 0.897 29.654 28.738 0.032 0.000 1.337 100 Q HN -0.041 nan 8.270 nan 0.000 0.553 101 S N 3.130 118.796 115.700 -0.056 0.000 2.669 101 S HA 0.681 5.153 4.470 0.003 0.000 0.270 101 S C -0.953 173.624 174.600 -0.039 0.000 1.225 101 S CA -0.531 57.661 58.200 -0.014 0.000 0.991 101 S CB 0.349 63.592 63.200 0.072 0.000 0.987 101 S HN 0.515 nan 8.310 nan 0.000 0.552 102 F N 1.595 121.636 119.950 0.152 0.000 2.482 102 F HA 0.477 5.006 4.527 0.002 0.000 0.331 102 F C -0.089 175.774 175.800 0.106 0.000 1.115 102 F CA -1.111 56.961 58.000 0.120 0.000 0.955 102 F CB 1.583 40.671 39.000 0.146 0.000 1.136 102 F HN 0.175 nan 8.300 nan 0.000 0.452 103 V N 5.467 125.571 119.914 0.316 0.000 2.406 103 V HA 0.354 4.475 4.120 0.003 0.000 0.272 103 V C -0.029 176.187 176.094 0.204 0.000 1.043 103 V CA -0.534 61.890 62.300 0.207 0.000 0.915 103 V CB 1.182 33.124 31.823 0.198 0.000 0.988 103 V HN 0.505 nan 8.190 nan 0.000 0.466 104 L N 4.755 126.001 121.223 0.038 0.000 2.341 104 L HA 0.528 4.870 4.340 0.003 0.000 0.278 104 L C 0.220 176.823 176.870 -0.446 0.000 1.005 104 L CA -0.724 54.039 54.840 -0.128 0.000 0.818 104 L CB 1.955 43.913 42.059 -0.169 0.000 1.259 104 L HN 0.592 nan 8.230 nan 0.000 0.418 105 K N 3.476 123.221 120.400 -1.092 0.000 2.401 105 K HA 0.079 4.401 4.320 0.003 0.000 0.278 105 K C 0.063 176.392 176.600 -0.451 0.000 1.018 105 K CA -0.360 55.361 56.287 -0.944 0.000 0.981 105 K CB 0.674 32.248 32.500 -1.543 0.000 0.933 105 K HN 0.620 nan 8.250 nan 0.000 0.477 106 E N 2.868 122.901 120.200 -0.278 0.000 2.437 106 E HA 0.065 4.417 4.350 0.003 0.000 0.263 106 E C 0.678 177.218 176.600 -0.101 0.000 1.030 106 E CA 0.184 56.500 56.400 -0.139 0.000 0.934 106 E CB 0.364 30.013 29.700 -0.086 0.000 0.943 106 E HN 0.857 nan 8.360 nan 0.000 0.444 107 G N 1.393 110.172 108.800 -0.035 0.000 2.253 107 G HA2 -0.347 3.614 3.960 0.003 0.000 0.251 107 G HA3 -0.347 3.614 3.960 0.003 0.000 0.251 107 G C 0.398 175.322 174.900 0.040 0.000 0.998 107 G CA 0.183 45.284 45.100 0.002 0.000 0.621 107 G HN 1.172 nan 8.290 nan 0.000 0.524 108 V N -1.089 118.855 119.914 0.051 0.000 2.775 108 V HA 0.676 4.798 4.120 0.003 0.000 0.299 108 V C 0.384 176.608 176.094 0.216 0.000 1.062 108 V CA -0.782 61.596 62.300 0.130 0.000 1.063 108 V CB 1.387 33.324 31.823 0.189 0.000 0.994 108 V HN 0.351 nan 8.190 nan 0.000 0.483 109 E N 3.428 123.734 120.200 0.176 0.000 2.313 109 E HA 0.529 4.881 4.350 0.003 0.000 0.276 109 E C -1.093 175.652 176.600 0.242 0.000 1.031 109 E CA -0.143 56.342 56.400 0.143 0.000 0.857 109 E CB 1.289 31.022 29.700 0.056 0.000 1.040 109 E HN 0.880 nan 8.360 nan 0.000 0.408 110 Y N -0.627 119.687 120.300 0.023 0.000 2.689 110 Y HA 0.606 5.158 4.550 0.003 0.000 0.333 110 Y C -1.185 174.711 175.900 -0.006 0.000 1.208 110 Y CA -1.396 56.711 58.100 0.011 0.000 1.055 110 Y CB 1.154 39.632 38.460 0.030 0.000 1.304 110 Y HN 0.285 nan 8.280 nan 0.000 0.455 111 R N 1.263 121.758 120.500 -0.007 0.000 2.807 111 R HA 0.687 5.029 4.340 0.003 0.000 0.276 111 R C -1.609 174.721 176.300 0.049 0.000 0.979 111 R CA -1.068 54.963 56.100 -0.115 0.000 0.928 111 R CB 2.659 32.878 30.300 -0.135 0.000 1.191 111 R HN 0.676 nan 8.270 nan 0.000 0.471 112 I N 1.698 122.275 120.570 0.012 0.000 2.396 112 I HA 0.221 4.392 4.170 0.003 0.000 0.292 112 I C 0.061 176.107 176.117 -0.118 0.000 0.999 112 I CA 0.053 61.377 61.300 0.041 0.000 1.310 112 I CB 1.002 39.088 38.000 0.144 0.000 1.404 112 I HN 0.306 nan 8.210 nan 0.000 0.496 113 K N 7.016 127.348 120.400 -0.114 0.000 2.292 113 K HA 0.674 4.995 4.320 0.003 0.000 0.257 113 K C -1.390 175.141 176.600 -0.115 0.000 0.940 113 K CA -0.499 55.703 56.287 -0.142 0.000 0.811 113 K CB 1.140 33.565 32.500 -0.125 0.000 1.120 113 K HN 0.530 nan 8.250 nan 0.000 0.428 114 I N 2.588 123.117 120.570 -0.068 0.000 2.406 114 I HA 0.210 4.382 4.170 0.003 0.000 0.290 114 I C -0.494 175.622 176.117 -0.001 0.000 0.999 114 I CA -0.716 60.541 61.300 -0.072 0.000 1.124 114 I CB 2.166 40.105 38.000 -0.102 0.000 1.289 114 I HN 0.498 nan 8.210 nan 0.000 0.441 115 S N 6.413 122.053 115.700 -0.100 0.000 2.437 115 S HA 0.738 5.210 4.470 0.003 0.000 0.305 115 S C -0.694 173.858 174.600 -0.079 0.000 1.109 115 S CA -0.505 57.626 58.200 -0.116 0.000 1.099 115 S CB 0.755 63.864 63.200 -0.151 0.000 1.004 115 S HN 0.449 nan 8.310 nan 0.000 0.475 116 F N 0.573 120.430 119.950 -0.156 0.000 2.626 116 F HA 0.777 5.305 4.527 0.003 0.000 0.311 116 F C -0.629 175.166 175.800 -0.008 0.000 1.088 116 F CA -1.433 56.475 58.000 -0.152 0.000 0.949 116 F CB 1.225 40.098 39.000 -0.213 0.000 1.322 116 F HN 0.290 nan 8.300 nan 0.000 0.461 117 R N 1.157 121.754 120.500 0.162 0.000 2.732 117 R HA 0.838 5.180 4.340 0.003 0.000 0.278 117 R C -1.703 174.776 176.300 0.298 0.000 0.976 117 R CA -1.381 54.802 56.100 0.139 0.000 0.963 117 R CB 2.505 32.831 30.300 0.043 0.000 1.150 117 R HN 0.570 nan 8.270 nan 0.000 0.478 118 V N 2.274 122.374 119.914 0.310 0.000 2.444 118 V HA 0.201 4.323 4.120 0.003 0.000 0.294 118 V C -0.090 176.119 176.094 0.192 0.000 1.022 118 V CA -0.695 61.783 62.300 0.297 0.000 0.850 118 V CB 1.513 33.578 31.823 0.403 0.000 0.992 118 V HN 0.782 nan 8.190 nan 0.000 0.426 119 N N 3.100 121.886 118.700 0.144 0.000 2.482 119 N HA 0.071 4.813 4.740 0.003 0.000 0.179 119 N C 1.596 177.157 175.510 0.084 0.000 1.039 119 N CA 0.554 53.661 53.050 0.095 0.000 0.884 119 N CB 0.570 39.103 38.487 0.076 0.000 1.113 119 N HN 0.718 nan 8.380 nan 0.000 0.440 120 R N 0.733 121.288 120.500 0.092 0.000 2.444 120 R HA 0.140 4.481 4.340 0.003 0.000 0.201 120 R C -0.170 176.178 176.300 0.079 0.000 0.861 120 R CA 0.231 56.375 56.100 0.074 0.000 1.034 120 R CB 0.802 31.138 30.300 0.060 0.000 1.347 120 R HN 0.174 nan 8.270 nan 0.000 0.659 121 E N 0.352 120.609 120.200 0.094 0.000 2.429 121 E HA 0.315 4.666 4.350 0.003 0.000 0.276 121 E C -1.088 175.575 176.600 0.106 0.000 0.953 121 E CA -0.890 55.563 56.400 0.087 0.000 0.787 121 E CB 1.463 31.203 29.700 0.067 0.000 1.307 121 E HN 0.076 nan 8.360 nan 0.000 0.458 122 I N 1.712 122.338 120.570 0.092 0.000 2.648 122 I HA 0.094 4.265 4.170 0.003 0.000 0.284 122 I C -0.493 175.682 176.117 0.097 0.000 1.153 122 I CA -0.186 61.175 61.300 0.101 0.000 1.426 122 I CB 0.879 38.922 38.000 0.073 0.000 1.381 122 I HN 0.323 nan 8.210 nan 0.000 0.571 123 V N 5.804 125.791 119.914 0.121 0.000 2.555 123 V HA 0.447 4.569 4.120 0.003 0.000 0.302 123 V C -0.004 176.138 176.094 0.079 0.000 1.038 123 V CA -0.430 61.930 62.300 0.100 0.000 0.887 123 V CB 1.757 33.656 31.823 0.125 0.000 0.991 123 V HN 0.870 nan 8.190 nan 0.000 0.434 124 S N 2.302 118.024 115.700 0.037 0.000 2.600 124 S HA 0.775 5.247 4.470 0.003 0.000 0.300 124 S C 0.558 175.149 174.600 -0.014 0.000 1.087 124 S CA 0.016 58.225 58.200 0.015 0.000 0.965 124 S CB 1.776 64.979 63.200 0.005 0.000 1.089 124 S HN 2.352 nan 8.310 nan 0.000 0.496 125 G N 1.008 109.793 108.800 -0.026 0.000 2.295 125 G HA2 -0.267 3.695 3.960 0.003 0.000 0.287 125 G HA3 -0.267 3.695 3.960 0.003 0.000 0.287 125 G C -0.224 174.615 174.900 -0.102 0.000 1.055 125 G CA 0.526 45.595 45.100 -0.053 0.000 0.922 125 G HN 0.999 nan 8.290 nan 0.000 0.503 126 M N -0.002 119.519 119.600 -0.131 0.000 2.200 126 M HA 0.547 5.029 4.480 0.003 0.000 0.355 126 M C 0.427 176.523 176.300 -0.340 0.000 1.283 126 M CA 0.450 55.570 55.300 -0.301 0.000 1.124 126 M CB 0.396 32.770 32.600 -0.375 0.000 1.625 126 M HN 0.184 nan 8.290 nan 0.000 0.463 127 K N 3.211 123.368 120.400 -0.403 0.000 2.477 127 K HA 0.328 4.649 4.320 0.003 0.000 0.255 127 K C -2.020 174.438 176.600 -0.236 0.000 0.952 127 K CA -0.826 55.296 56.287 -0.275 0.000 0.826 127 K CB 2.460 34.874 32.500 -0.143 0.000 1.331 127 K HN 0.565 nan 8.250 nan 0.000 0.437 128 Y N 2.170 122.371 120.300 -0.164 0.000 2.328 128 Y HA 0.454 5.006 4.550 0.003 0.000 0.336 128 Y C -1.249 174.737 175.900 0.143 0.000 0.960 128 Y CA -1.039 57.116 58.100 0.092 0.000 1.134 128 Y CB 0.704 39.332 38.460 0.281 0.000 1.166 128 Y HN 0.444 nan 8.280 nan 0.000 0.464 129 I N 5.583 125.889 120.570 -0.440 0.000 2.378 129 I HA 0.383 4.555 4.170 0.003 0.000 0.291 129 I C -0.711 174.994 176.117 -0.686 0.000 0.992 129 I CA -0.226 60.792 61.300 -0.470 0.000 1.154 129 I CB 1.798 39.619 38.000 -0.299 0.000 1.315 129 I HN 0.600 nan 8.210 nan 0.000 0.448 130 Q N 5.104 124.552 119.800 -0.586 0.000 2.337 130 Q HA 0.459 4.801 4.340 0.003 0.000 0.270 130 Q C -1.557 174.187 176.000 -0.426 0.000 1.043 130 Q CA -0.779 54.782 55.803 -0.403 0.000 0.794 130 Q CB 1.494 30.159 28.738 -0.120 0.000 1.281 130 Q HN 0.541 nan 8.270 nan 0.000 0.446 131 H N 1.907 120.894 119.070 -0.138 0.000 2.658 131 H HA 0.373 4.930 4.556 0.003 0.000 0.337 131 H C -1.021 174.173 175.328 -0.223 0.000 1.009 131 H CA -0.347 55.586 56.048 -0.193 0.000 1.231 131 H CB 2.044 31.742 29.762 -0.107 0.000 1.508 131 H HN 0.528 nan 8.280 nan 0.000 0.517 132 T N 4.134 118.570 114.554 -0.197 0.000 2.823 132 T HA 0.439 4.791 4.350 0.003 0.000 0.279 132 T C -0.597 173.941 174.700 -0.269 0.000 0.998 132 T CA -0.503 61.520 62.100 -0.129 0.000 0.994 132 T CB 0.759 69.605 68.868 -0.037 0.000 0.960 132 T HN 0.311 nan 8.240 nan 0.000 0.448 133 Y N 1.047 121.359 120.300 0.021 0.000 2.499 133 Y HA 0.647 5.198 4.550 0.003 0.000 0.347 133 Y C 0.371 176.246 175.900 -0.041 0.000 0.987 133 Y CA -1.207 56.887 58.100 -0.010 0.000 1.044 133 Y CB 1.938 40.375 38.460 -0.040 0.000 1.245 133 Y HN 0.408 nan 8.280 nan 0.000 0.461 134 R N 2.710 123.243 120.500 0.056 0.000 2.435 134 R HA 0.333 4.675 4.340 0.003 0.000 0.308 134 R C -0.626 175.636 176.300 -0.065 0.000 0.975 134 R CA -0.587 55.436 56.100 -0.129 0.000 0.867 134 R CB 0.425 30.599 30.300 -0.209 0.000 1.171 134 R HN 0.577 nan 8.270 nan 0.000 0.470 135 K N 2.703 123.056 120.400 -0.079 0.000 3.016 135 K HA -0.223 4.099 4.320 0.003 0.000 0.262 135 K C 0.452 177.038 176.600 -0.024 0.000 1.043 135 K CA 1.254 57.509 56.287 -0.054 0.000 0.761 135 K CB -1.548 30.915 32.500 -0.061 0.000 1.230 135 K HN 1.168 nan 8.250 nan 0.000 0.485 136 G N -2.062 106.738 108.800 -0.000 0.000 2.176 136 G HA2 -0.280 3.681 3.960 0.003 0.000 0.232 136 G HA3 -0.280 3.681 3.960 0.003 0.000 0.232 136 G C 0.038 174.983 174.900 0.075 0.000 0.986 136 G CA 0.032 45.116 45.100 -0.027 0.000 0.643 136 G HN 0.246 nan 8.290 nan 0.000 0.522 137 V N 0.926 120.933 119.914 0.156 0.000 2.555 137 V HA 0.531 4.652 4.120 0.003 0.000 0.302 137 V C 0.747 176.970 176.094 0.216 0.000 1.038 137 V CA -0.806 61.608 62.300 0.190 0.000 0.887 137 V CB 1.808 33.671 31.823 0.067 0.000 0.991 137 V HN 0.439 nan 8.190 nan 0.000 0.434 138 K N 3.878 124.353 120.400 0.125 0.000 2.453 138 K HA 0.071 4.393 4.320 0.003 0.000 0.280 138 K C 0.775 177.286 176.600 -0.147 0.000 1.045 138 K CA 0.511 56.633 56.287 -0.274 0.000 1.059 138 K CB 0.178 32.550 32.500 -0.214 0.000 0.901 138 K HN 0.730 nan 8.250 nan 0.000 0.475 139 I N -0.541 119.930 120.570 -0.164 0.000 4.323 139 I HA 0.391 4.562 4.170 0.003 0.000 0.328 139 I C -0.248 175.830 176.117 -0.066 0.000 1.310 139 I CA -0.438 60.821 61.300 -0.068 0.000 1.186 139 I CB 0.523 38.522 38.000 -0.001 0.000 1.130 139 I HN 0.495 nan 8.210 nan 0.000 0.411 140 D N 1.075 121.409 120.400 -0.110 0.000 2.655 140 D HA 0.448 5.089 4.640 0.003 0.000 0.229 140 D C -1.377 174.861 176.300 -0.104 0.000 1.229 140 D CA -0.600 53.351 54.000 -0.081 0.000 0.807 140 D CB 2.138 42.910 40.800 -0.048 0.000 1.514 140 D HN 0.144 nan 8.370 nan 0.000 0.444 141 K N 1.606 121.944 120.400 -0.104 0.000 2.513 141 K HA 0.659 4.981 4.320 0.003 0.000 0.251 141 K C -1.712 174.758 176.600 -0.217 0.000 0.939 141 K CA -0.490 55.690 56.287 -0.180 0.000 0.793 141 K CB 1.884 34.315 32.500 -0.115 0.000 1.241 141 K HN 0.486 nan 8.250 nan 0.000 0.431 142 T N 2.569 116.942 114.554 -0.300 0.000 2.909 142 T HA 0.442 4.794 4.350 0.003 0.000 0.299 142 T C -1.741 172.647 174.700 -0.521 0.000 1.073 142 T CA -0.786 61.092 62.100 -0.371 0.000 0.999 142 T CB 1.556 70.254 68.868 -0.284 0.000 1.098 142 T HN 0.768 nan 8.240 nan 0.000 0.477 143 D N 0.128 120.135 120.400 -0.654 0.000 2.602 143 D HA 0.564 5.206 4.640 0.003 0.000 0.236 143 D C -1.659 174.255 176.300 -0.643 0.000 1.209 143 D CA -0.709 52.927 54.000 -0.606 0.000 0.831 143 D CB 0.781 41.406 40.800 -0.291 0.000 1.478 143 D HN 0.535 nan 8.370 nan 0.000 0.438 144 Y N -0.849 119.491 120.300 0.068 0.000 2.553 144 Y HA 0.399 4.951 4.550 0.003 0.000 0.347 144 Y C 0.264 176.151 175.900 -0.022 0.000 1.019 144 Y CA -1.464 56.699 58.100 0.105 0.000 1.032 144 Y CB 2.027 40.685 38.460 0.331 0.000 1.284 144 Y HN 0.306 nan 8.280 nan 0.000 0.466 145 M N 3.076 122.769 119.600 0.154 0.000 2.156 145 M HA 0.197 4.679 4.480 0.003 0.000 0.345 145 M C -0.599 175.676 176.300 -0.042 0.000 1.398 145 M CA 0.097 55.416 55.300 0.031 0.000 1.148 145 M CB 0.742 33.375 32.600 0.055 0.000 1.663 145 M HN 0.828 nan 8.290 nan 0.000 0.464 146 V N 4.905 124.685 119.914 -0.222 0.000 2.446 146 V HA 0.265 4.386 4.120 0.003 0.000 0.244 146 V C 1.339 177.468 176.094 0.059 0.000 1.039 146 V CA 1.353 63.453 62.300 -0.334 0.000 1.045 146 V CB -0.837 30.620 31.823 -0.610 0.000 0.681 146 V HN 1.124 nan 8.190 nan 0.000 0.459 147 G N -0.329 108.492 108.800 0.035 0.000 2.384 147 G HA2 -0.069 3.893 3.960 0.003 0.000 0.204 147 G HA3 -0.069 3.893 3.960 0.003 0.000 0.204 147 G C -0.494 174.456 174.900 0.084 0.000 1.237 147 G CA -0.165 44.968 45.100 0.054 0.000 1.060 147 G HN 0.343 nan 8.290 nan 0.000 0.514 148 S N -0.599 115.046 115.700 -0.090 0.000 2.532 148 S HA 0.840 5.312 4.470 0.003 0.000 0.301 148 S C -1.450 172.970 174.600 -0.300 0.000 1.083 148 S CA -0.304 57.860 58.200 -0.060 0.000 1.025 148 S CB 1.565 64.720 63.200 -0.076 0.000 1.056 148 S HN 0.646 nan 8.310 nan 0.000 0.494 149 Y N -0.076 120.199 120.300 -0.041 0.000 2.399 149 Y HA 0.501 5.053 4.550 0.003 0.000 0.327 149 Y C 0.524 176.451 175.900 0.044 0.000 1.111 149 Y CA -0.836 57.217 58.100 -0.079 0.000 1.047 149 Y CB 1.675 40.029 38.460 -0.178 0.000 1.259 149 Y HN 0.822 nan 8.280 nan 0.000 0.434 150 G N 3.017 111.946 108.800 0.215 0.000 2.504 150 G HA2 0.592 4.554 3.960 0.003 0.000 0.288 150 G HA3 0.592 4.554 3.960 0.003 0.000 0.288 150 G C -2.809 172.290 174.900 0.332 0.000 1.182 150 G CA -1.681 43.553 45.100 0.224 0.000 0.894 150 G HN 0.284 nan 8.290 nan 0.000 0.521 151 P HA 0.335 nan 4.420 nan 0.000 0.277 151 P C -0.483 176.913 177.300 0.160 0.000 1.240 151 P CA -0.285 62.944 63.100 0.215 0.000 0.798 151 P CB 1.529 33.314 31.700 0.141 0.000 0.979 152 R N 0.200 120.756 120.500 0.093 0.000 2.828 152 R HA 0.475 4.816 4.340 0.003 0.000 0.280 152 R C -0.191 176.074 176.300 -0.059 0.000 1.020 152 R CA -0.426 55.676 56.100 0.002 0.000 0.855 152 R CB -0.079 30.202 30.300 -0.033 0.000 1.278 152 R HN 0.281 nan 8.270 nan 0.000 0.495 153 A N 1.311 124.088 122.820 -0.072 0.000 1.897 153 A HA -0.022 4.299 4.320 0.003 0.000 0.215 153 A C 0.722 178.229 177.584 -0.129 0.000 1.181 153 A CA 1.246 53.238 52.037 -0.075 0.000 0.620 153 A CB -0.380 18.586 19.000 -0.056 0.000 0.821 153 A HN 0.676 nan 8.150 nan 0.000 0.443 154 E N 0.334 120.421 120.200 -0.189 0.000 2.331 154 E HA 0.466 4.818 4.350 0.003 0.000 0.272 154 E C -0.008 176.368 176.600 -0.373 0.000 1.036 154 E CA -0.255 56.005 56.400 -0.235 0.000 0.864 154 E CB 0.886 30.457 29.700 -0.214 0.000 1.035 154 E HN 0.384 nan 8.360 nan 0.000 0.408 155 A N 3.656 126.299 122.820 -0.295 0.000 2.425 155 A HA 0.204 4.525 4.320 0.003 0.000 0.242 155 A C -1.066 176.252 177.584 -0.443 0.000 1.077 155 A CA 0.082 51.925 52.037 -0.324 0.000 0.781 155 A CB 0.127 18.997 19.000 -0.217 0.000 1.020 155 A HN 0.602 nan 8.150 nan 0.000 0.494 156 Y N -0.481 119.522 120.300 -0.494 0.000 2.519 156 Y HA 0.576 5.128 4.550 0.003 0.000 0.324 156 Y C 0.643 176.187 175.900 -0.593 0.000 1.214 156 Y CA 0.124 57.873 58.100 -0.586 0.000 1.260 156 Y CB 1.753 39.601 38.460 -1.020 0.000 1.311 156 Y HN 0.838 nan 8.280 nan 0.000 0.505 157 A N 1.670 124.420 122.820 -0.117 0.000 2.381 157 A HA 0.606 4.928 4.320 0.003 0.000 0.299 157 A C -2.077 175.614 177.584 0.180 0.000 1.049 157 A CA -0.485 51.540 52.037 -0.020 0.000 0.715 157 A CB 0.476 19.456 19.000 -0.033 0.000 1.222 157 A HN 0.542 nan 8.150 nan 0.000 0.428 158 F N 3.198 123.223 119.950 0.125 0.000 2.444 158 F HA 0.742 5.270 4.527 0.003 0.000 0.342 158 F C -1.444 174.360 175.800 0.007 0.000 1.121 158 F CA -1.239 56.850 58.000 0.148 0.000 0.997 158 F CB 1.192 40.353 39.000 0.269 0.000 1.130 158 F HN 0.367 nan 8.300 nan 0.000 0.454 159 L N 5.165 125.815 121.223 -0.956 0.000 2.322 159 L HA 0.470 4.812 4.340 0.003 0.000 0.281 159 L C 0.429 176.622 176.870 -1.127 0.000 1.014 159 L CA -0.550 53.821 54.840 -0.782 0.000 0.815 159 L CB 1.914 43.736 42.059 -0.396 0.000 1.247 159 L HN 0.776 nan 8.230 nan 0.000 0.421 160 T N 0.666 114.745 114.554 -0.791 0.000 2.813 160 T HA 0.437 4.788 4.350 0.003 0.000 0.297 160 T C -2.360 172.109 174.700 -0.386 0.000 1.036 160 T CA -1.422 60.279 62.100 -0.665 0.000 1.044 160 T CB 0.524 69.120 68.868 -0.453 0.000 0.993 160 T HN 0.343 nan 8.240 nan 0.000 0.535 161 P HA 0.130 nan 4.420 nan 0.000 0.270 161 P C -0.141 177.066 177.300 -0.156 0.000 1.223 161 P CA -0.508 62.512 63.100 -0.133 0.000 0.785 161 P CB 0.158 31.843 31.700 -0.025 0.000 0.923 162 V N 2.467 122.298 119.914 -0.137 0.000 2.509 162 V HA -0.049 4.073 4.120 0.003 0.000 0.297 162 V C 1.182 177.160 176.094 -0.194 0.000 1.014 162 V CA 0.731 62.931 62.300 -0.168 0.000 1.127 162 V CB -0.968 30.793 31.823 -0.104 0.000 0.925 162 V HN 0.640 nan 8.190 nan 0.000 0.480 163 E N 4.562 124.547 120.200 -0.360 0.000 2.299 163 E HA 0.642 4.994 4.350 0.003 0.000 0.260 163 E C -0.992 175.440 176.600 -0.280 0.000 0.944 163 E CA -1.045 55.160 56.400 -0.325 0.000 0.815 163 E CB 2.361 31.861 29.700 -0.333 0.000 1.252 163 E HN 0.639 nan 8.360 nan 0.000 0.418 164 E N 0.209 120.359 120.200 -0.083 0.000 2.171 164 E HA 0.462 4.813 4.350 0.003 0.000 0.271 164 E C -0.818 175.874 176.600 0.154 0.000 0.916 164 E CA -0.956 55.476 56.400 0.053 0.000 0.774 164 E CB 1.989 31.710 29.700 0.034 0.000 1.128 164 E HN 0.623 nan 8.360 nan 0.000 0.403 165 A N 4.610 127.593 122.820 0.272 0.000 2.498 165 A HA 0.241 4.563 4.320 0.003 0.000 0.239 165 A C -2.166 175.446 177.584 0.047 0.000 1.068 165 A CA -0.968 51.173 52.037 0.173 0.000 0.766 165 A CB -0.382 18.658 19.000 0.066 0.000 1.003 165 A HN 0.317 nan 8.150 nan 0.000 0.497 166 P HA 0.171 nan 4.420 nan 0.000 0.268 166 P C -0.482 176.821 177.300 0.005 0.000 1.208 166 P CA 0.099 63.200 63.100 0.001 0.000 0.777 166 P CB 0.446 32.140 31.700 -0.009 0.000 0.875 167 K N 1.232 121.639 120.400 0.012 0.000 2.427 167 K HA 0.644 4.966 4.320 0.003 0.000 0.252 167 K C -0.754 175.853 176.600 0.012 0.000 0.931 167 K CA -0.519 55.770 56.287 0.003 0.000 0.793 167 K CB 1.730 34.230 32.500 -0.000 0.000 1.211 167 K HN 0.805 nan 8.250 nan 0.000 0.426 168 G N 2.484 111.289 108.800 0.007 0.000 2.592 168 G HA2 -0.124 3.838 3.960 0.003 0.000 0.685 168 G HA3 -0.124 3.838 3.960 0.003 0.000 0.685 168 G C -0.027 174.883 174.900 0.016 0.000 1.278 168 G CA -0.275 44.832 45.100 0.011 0.000 0.822 168 G HN 0.586 nan 8.290 nan 0.000 0.652 169 M N 1.257 120.863 119.600 0.011 0.000 2.106 169 M HA 0.014 4.496 4.480 0.003 0.000 0.259 169 M C 2.322 178.632 176.300 0.017 0.000 1.068 169 M CA 1.798 57.104 55.300 0.010 0.000 1.100 169 M CB -0.670 31.933 32.600 0.005 0.000 1.351 169 M HN 0.560 nan 8.290 nan 0.000 0.404 170 L N -0.255 120.979 121.223 0.019 0.000 2.353 170 L HA -0.033 4.308 4.340 0.003 0.000 0.220 170 L C 2.225 179.121 176.870 0.042 0.000 1.133 170 L CA 1.697 56.550 54.840 0.021 0.000 0.798 170 L CB -2.144 39.927 42.059 0.019 0.000 0.922 170 L HN 0.478 nan 8.230 nan 0.000 0.445 171 A N -1.439 121.421 122.820 0.066 0.000 2.303 171 A HA 0.105 4.427 4.320 0.003 0.000 0.217 171 A C 1.321 179.015 177.584 0.183 0.000 1.205 171 A CA -0.217 51.901 52.037 0.135 0.000 0.875 171 A CB 0.025 19.092 19.000 0.111 0.000 0.910 171 A HN 0.203 nan 8.150 nan 0.000 0.501 172 R N -0.600 119.961 120.500 0.101 0.000 2.560 172 R HA 0.511 4.853 4.340 0.003 0.000 0.270 172 R C 0.621 176.968 176.300 0.078 0.000 1.074 172 R CA 0.767 56.927 56.100 0.100 0.000 1.140 172 R CB 0.514 30.838 30.300 0.041 0.000 1.073 172 R HN 0.514 nan 8.270 nan 0.000 0.527 173 G N 0.085 108.940 108.800 0.091 0.000 2.343 173 G HA2 -0.148 3.814 3.960 0.003 0.000 0.562 173 G HA3 -0.148 3.814 3.960 0.003 0.000 0.562 173 G C -1.177 173.770 174.900 0.078 0.000 1.269 173 G CA -0.942 44.174 45.100 0.026 0.000 1.011 173 G HN 0.474 nan 8.290 nan 0.000 0.498 174 S N -0.324 115.366 115.700 -0.018 0.000 2.541 174 S HA 0.754 5.225 4.470 0.003 0.000 0.283 174 S C -1.137 173.419 174.600 -0.073 0.000 1.196 174 S CA -0.202 58.029 58.200 0.052 0.000 1.062 174 S CB 0.922 64.132 63.200 0.018 0.000 1.009 174 S HN 0.508 nan 8.310 nan 0.000 0.502 175 Y N 0.683 120.975 120.300 -0.014 0.000 2.409 175 Y HA 0.436 4.987 4.550 0.002 0.000 0.343 175 Y C 0.441 176.300 175.900 -0.069 0.000 0.973 175 Y CA -0.959 57.123 58.100 -0.031 0.000 1.064 175 Y CB 1.449 39.882 38.460 -0.046 0.000 1.207 175 Y HN 0.506 nan 8.280 nan 0.000 0.452 176 S N 4.095 119.842 115.700 0.078 0.000 2.541 176 S HA 0.636 5.107 4.470 0.003 0.000 0.283 176 S C -0.766 173.808 174.600 -0.043 0.000 1.196 176 S CA -0.675 57.522 58.200 -0.005 0.000 1.062 176 S CB 0.958 64.167 63.200 0.014 0.000 1.009 176 S HN 0.333 nan 8.310 nan 0.000 0.502 177 I N 2.473 122.860 120.570 -0.305 0.000 2.410 177 I HA 0.357 4.528 4.170 0.003 0.000 0.286 177 I C -0.157 175.825 176.117 -0.224 0.000 1.009 177 I CA -0.664 60.371 61.300 -0.441 0.000 1.111 177 I CB 1.226 38.396 38.000 -1.383 0.000 1.262 177 I HN 0.555 nan 8.210 nan 0.000 0.443 178 K N 4.034 124.452 120.400 0.030 0.000 2.248 178 K HA 0.522 4.844 4.320 0.003 0.000 0.281 178 K C -0.193 176.379 176.600 -0.046 0.000 1.054 178 K CA -0.153 56.163 56.287 0.048 0.000 0.903 178 K CB 1.332 33.938 32.500 0.176 0.000 1.077 178 K HN 0.492 nan 8.250 nan 0.000 0.474 179 S N 2.401 117.943 115.700 -0.263 0.000 2.532 179 S HA 0.542 5.014 4.470 0.003 0.000 0.301 179 S C -0.663 173.607 174.600 -0.549 0.000 1.083 179 S CA -0.912 56.982 58.200 -0.511 0.000 1.025 179 S CB 1.482 64.185 63.200 -0.828 0.000 1.056 179 S HN 0.456 nan 8.310 nan 0.000 0.494 180 R N 0.891 121.199 120.500 -0.319 0.000 2.604 180 R HA 0.422 4.763 4.340 0.003 0.000 0.281 180 R C -1.949 174.535 176.300 0.307 0.000 1.020 180 R CA -0.584 55.525 56.100 0.015 0.000 0.899 180 R CB 1.742 32.079 30.300 0.061 0.000 1.205 180 R HN 0.518 nan 8.270 nan 0.000 0.450 181 F N 0.990 121.139 119.950 0.330 0.000 2.427 181 F HA 0.424 4.953 4.527 0.003 0.000 0.346 181 F C -0.132 175.892 175.800 0.374 0.000 1.120 181 F CA -0.027 58.181 58.000 0.346 0.000 1.033 181 F CB 2.059 41.221 39.000 0.270 0.000 1.126 181 F HN 0.223 nan 8.300 nan 0.000 0.462 182 T N 4.500 119.044 114.554 -0.016 0.000 2.893 182 T HA 0.534 4.885 4.350 0.003 0.000 0.293 182 T C -1.393 173.215 174.700 -0.154 0.000 1.027 182 T CA -0.505 61.580 62.100 -0.026 0.000 0.988 182 T CB 1.293 70.142 68.868 -0.032 0.000 1.043 182 T HN 0.733 nan 8.240 nan 0.000 0.461 183 D N 0.796 121.133 120.400 -0.104 0.000 2.732 183 D HA 0.355 4.997 4.640 0.003 0.000 0.292 183 D C -0.743 175.516 176.300 -0.068 0.000 1.135 183 D CA -0.684 53.253 54.000 -0.106 0.000 1.071 183 D CB 0.453 41.199 40.800 -0.090 0.000 1.457 183 D HN 0.158 nan 8.370 nan 0.000 0.547 184 D N 0.357 120.726 120.400 -0.051 0.000 2.911 184 D HA 0.122 4.764 4.640 0.003 0.000 0.233 184 D C -0.650 175.634 176.300 -0.027 0.000 1.134 184 D CA 0.723 54.702 54.000 -0.034 0.000 1.011 184 D CB -0.293 40.493 40.800 -0.024 0.000 1.174 184 D HN 0.311 nan 8.370 nan 0.000 0.440 185 D N -0.398 119.980 120.400 -0.036 0.000 3.455 185 D HA 0.076 4.718 4.640 0.003 0.000 0.320 185 D C -0.058 176.217 176.300 -0.042 0.000 1.401 185 D CA -0.337 53.643 54.000 -0.032 0.000 0.982 185 D CB 0.783 41.566 40.800 -0.029 0.000 1.397 185 D HN 0.039 nan 8.370 nan 0.000 0.607 186 K N -0.364 120.010 120.400 -0.044 0.000 2.455 186 K HA 0.251 4.573 4.320 0.003 0.000 0.206 186 K C -0.110 176.437 176.600 -0.088 0.000 1.027 186 K CA -0.261 55.996 56.287 -0.049 0.000 1.113 186 K CB 0.129 32.613 32.500 -0.027 0.000 0.850 186 K HN 0.160 nan 8.250 nan 0.000 0.503 187 T N 0.373 114.842 114.554 -0.142 0.000 2.776 187 T HA 0.144 4.496 4.350 0.003 0.000 0.292 187 T C -0.381 174.051 174.700 -0.446 0.000 0.921 187 T CA -0.604 61.315 62.100 -0.301 0.000 1.038 187 T CB 0.413 69.137 68.868 -0.240 0.000 0.910 187 T HN 0.383 nan 8.240 nan 0.000 0.536 188 D N 0.148 120.365 120.400 -0.305 0.000 2.696 188 D HA 0.108 4.750 4.640 0.003 0.000 0.269 188 D C 0.956 177.247 176.300 -0.016 0.000 1.319 188 D CA -0.657 53.246 54.000 -0.161 0.000 0.826 188 D CB -0.339 40.449 40.800 -0.020 0.000 1.086 188 D HN 0.684 nan 8.370 nan 0.000 0.481 189 H N 0.930 120.079 119.070 0.130 0.000 1.893 189 H HA -0.253 4.305 4.556 0.003 0.000 0.148 189 H C 0.198 175.634 175.328 0.181 0.000 1.063 189 H CA 1.256 57.389 56.048 0.141 0.000 1.764 189 H CB -1.049 28.803 29.762 0.150 0.000 2.142 189 H HN 0.270 nan 8.280 nan 0.000 0.948 190 L N -1.624 119.974 121.223 0.625 0.000 2.309 190 L HA 0.456 4.797 4.340 0.003 0.000 0.261 190 L C 0.139 177.428 176.870 0.697 0.000 1.021 190 L CA -0.992 54.176 54.840 0.548 0.000 0.823 190 L CB 1.961 44.303 42.059 0.472 0.000 1.366 190 L HN 0.695 nan 8.230 nan 0.000 0.423 191 S N 1.029 117.070 115.700 0.569 0.000 3.576 191 S HA -0.117 4.355 4.470 0.003 0.000 0.658 191 S C -1.228 173.735 174.600 0.605 0.000 0.560 191 S CA 0.568 59.018 58.200 0.415 0.000 1.438 191 S CB -0.542 62.830 63.200 0.287 0.000 0.937 191 S HN 0.761 nan 8.310 nan 0.000 0.998 192 W N 2.697 124.146 121.300 0.248 0.000 3.153 192 W HA 0.770 5.431 4.660 0.002 0.000 0.316 192 W C -1.271 175.462 176.519 0.357 0.000 1.255 192 W CA -0.675 56.829 57.345 0.266 0.000 1.192 192 W CB 0.403 30.023 29.460 0.266 0.000 1.400 192 W HN 0.554 nan 8.180 nan 0.000 0.568 193 E N 2.187 122.687 120.200 0.500 0.000 2.227 193 E HA 0.648 4.999 4.350 0.003 0.000 0.268 193 E C -1.007 175.984 176.600 0.651 0.000 0.907 193 E CA -0.821 55.818 56.400 0.398 0.000 0.786 193 E CB 1.700 31.530 29.700 0.216 0.000 1.191 193 E HN 0.542 nan 8.360 nan 0.000 0.411 194 W N 1.754 123.167 121.300 0.189 0.000 3.074 194 W HA 0.504 5.165 4.660 0.002 0.000 0.332 194 W C -1.418 175.149 176.519 0.080 0.000 1.253 194 W CA -0.985 56.426 57.345 0.111 0.000 1.180 194 W CB -0.080 29.421 29.460 0.069 0.000 1.445 194 W HN 0.301 nan 8.180 nan 0.000 0.573 195 N N 1.481 120.271 118.700 0.150 0.000 2.417 195 N HA 0.631 5.373 4.740 0.003 0.000 0.300 195 N C -1.473 174.124 175.510 0.144 0.000 1.102 195 N CA -0.672 52.410 53.050 0.053 0.000 0.886 195 N CB 2.356 40.877 38.487 0.058 0.000 1.203 195 N HN 0.446 nan 8.380 nan 0.000 0.496 196 L N 0.916 122.212 121.223 0.121 0.000 2.406 196 L HA 0.444 4.786 4.340 0.003 0.000 0.270 196 L C -0.830 176.159 176.870 0.198 0.000 0.982 196 L CA -0.167 54.791 54.840 0.198 0.000 0.843 196 L CB 1.461 43.577 42.059 0.094 0.000 1.225 196 L HN 0.433 nan 8.230 nan 0.000 0.412 197 T N 6.196 120.857 114.554 0.179 0.000 2.771 197 T HA 0.577 4.929 4.350 0.003 0.000 0.281 197 T C -0.117 174.644 174.700 0.102 0.000 0.982 197 T CA -0.297 61.896 62.100 0.156 0.000 0.978 197 T CB 0.796 69.734 68.868 0.117 0.000 0.930 197 T HN 0.293 nan 8.240 nan 0.000 0.447 198 I N 4.084 124.723 120.570 0.115 0.000 2.331 198 I HA 0.475 4.646 4.170 0.003 0.000 0.292 198 I C 0.453 176.573 176.117 0.005 0.000 0.998 198 I CA -0.503 60.814 61.300 0.029 0.000 1.267 198 I CB 1.053 39.088 38.000 0.058 0.000 1.386 198 I HN 0.512 nan 8.210 nan 0.000 0.476 199 K N 3.998 124.353 120.400 -0.074 0.000 2.466 199 K HA 0.353 4.675 4.320 0.003 0.000 0.260 199 K C 0.433 176.949 176.600 -0.139 0.000 1.011 199 K CA -0.862 55.377 56.287 -0.080 0.000 0.871 199 K CB 2.669 35.128 32.500 -0.068 0.000 1.404 199 K HN 0.322 nan 8.250 nan 0.000 0.450 200 K N 0.324 120.661 120.400 -0.105 0.000 2.228 200 K HA -0.002 4.320 4.320 0.003 0.000 0.202 200 K C -0.356 176.145 176.600 -0.166 0.000 1.051 200 K CA 1.346 57.567 56.287 -0.110 0.000 0.960 200 K CB 0.392 32.857 32.500 -0.058 0.000 0.743 200 K HN 0.408 nan 8.250 nan 0.000 0.458 201 D N -1.850 118.444 120.400 -0.178 0.000 2.583 201 D HA 0.124 4.766 4.640 0.003 0.000 0.248 201 D C -0.821 175.355 176.300 -0.206 0.000 1.209 201 D CA -0.592 53.279 54.000 -0.215 0.000 0.848 201 D CB 0.590 41.361 40.800 -0.049 0.000 1.431 201 D HN -0.020 nan 8.370 nan 0.000 0.436 202 W N 0.000 121.308 121.300 0.013 0.000 2.388 202 W HA 0.000 4.661 4.660 0.001 0.000 0.303 202 W CA 0.000 57.352 57.345 0.012 0.000 1.226 202 W CB 0.000 29.463 29.460 0.005 0.000 1.126 202 W HN 0.000 nan 8.180 nan 0.000 0.535