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 1czb_1_A DATA FIRST_RESID 52 DATA SEQUENCE GRGLGPLQIW QTDFTLEPRM APRSWLAVTV DTASSAIVVT QHGRVTSVAA DATA SEQUENCE QHHWATAIAV LGRPKAIKTD NGSCFTSKST REWLARWGIA HTTGXXXXXX DATA SEQUENCE GQAMVERANR LLKDKIRVLA EGDGFMKRIP TSKQGELLAK AMYALNH 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 52 G HA2 0.000 nan 3.960 nan 0.000 0.244 52 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 52 G C 0.000 174.908 174.900 0.013 0.000 0.946 52 G CA 0.000 45.107 45.100 0.012 0.000 0.502 53 R N 0.986 121.492 120.500 0.010 0.000 2.057 53 R HA 0.297 4.637 4.340 0.000 0.000 0.229 53 R C 2.070 178.375 176.300 0.008 0.000 1.136 53 R CA 2.410 58.516 56.100 0.010 0.000 0.952 53 R CB -0.527 29.777 30.300 0.006 0.000 0.848 53 R HN 1.801 nan 8.270 nan 0.000 0.430 54 G N 0.416 109.219 108.800 0.006 0.000 2.596 54 G HA2 -0.363 3.597 3.960 0.000 0.000 0.304 54 G HA3 -0.363 3.597 3.960 0.000 0.000 0.304 54 G C 0.434 175.337 174.900 0.004 0.000 1.189 54 G CA 0.450 45.553 45.100 0.005 0.000 0.986 54 G HN 0.321 nan 8.290 nan 0.000 0.548 55 L N 2.816 124.042 121.223 0.005 0.000 2.628 55 L HA 0.430 4.771 4.340 0.000 0.000 0.229 55 L C 2.016 178.889 176.870 0.006 0.000 1.137 55 L CA 0.168 55.010 54.840 0.004 0.000 0.909 55 L CB -0.360 41.702 42.059 0.004 0.000 1.137 55 L HN 0.703 nan 8.230 nan 0.000 0.470 56 G N 0.960 109.765 108.800 0.008 0.000 2.684 56 G HA2 0.232 4.192 3.960 0.000 0.000 0.255 56 G HA3 0.232 4.192 3.960 0.000 0.000 0.255 56 G C -2.276 172.631 174.900 0.012 0.000 1.219 56 G CA -0.684 44.422 45.100 0.011 0.000 0.901 56 G HN -0.060 nan 8.290 nan 0.000 0.548 57 P HA 0.103 nan 4.420 nan 0.000 0.269 57 P C 0.150 177.461 177.300 0.019 0.000 1.209 57 P CA -0.097 63.014 63.100 0.018 0.000 0.776 57 P CB 0.703 32.418 31.700 0.025 0.000 0.876 58 L N 2.197 123.428 121.223 0.014 0.000 2.461 58 L HA 0.045 4.386 4.340 0.000 0.000 0.272 58 L C 1.131 178.008 176.870 0.012 0.000 1.197 58 L CA 0.050 54.893 54.840 0.005 0.000 0.836 58 L CB -0.336 41.721 42.059 -0.003 0.000 1.105 58 L HN 0.329 nan 8.230 nan 0.000 0.477 59 Q N 3.604 123.396 119.800 -0.012 0.000 2.844 59 Q HA 0.422 4.762 4.340 0.000 0.000 0.235 59 Q C -0.926 175.022 176.000 -0.086 0.000 1.336 59 Q CA 0.413 56.205 55.803 -0.018 0.000 1.026 59 Q CB 0.072 28.781 28.738 -0.049 0.000 1.513 59 Q HN 0.399 nan 8.270 nan 0.000 0.577 60 I N 1.283 121.864 120.570 0.018 0.000 2.436 60 I HA 0.425 4.595 4.170 0.000 0.000 0.289 60 I C -0.764 175.489 176.117 0.227 0.000 1.010 60 I CA -0.948 60.361 61.300 0.016 0.000 1.098 60 I CB 1.193 39.206 38.000 0.021 0.000 1.266 60 I HN 0.328 nan 8.210 nan 0.000 0.434 61 W N 4.219 125.502 121.300 -0.030 0.000 2.509 61 W HA 0.539 5.200 4.660 0.000 0.000 0.351 61 W C -0.271 176.251 176.519 0.004 0.000 1.107 61 W CA -0.923 56.417 57.345 -0.007 0.000 1.264 61 W CB 0.761 30.218 29.460 -0.004 0.000 1.312 61 W HN 0.335 nan 8.180 nan 0.000 0.608 62 Q N 0.782 120.729 119.800 0.246 0.000 2.337 62 Q HA 0.604 4.944 4.340 0.000 0.000 0.266 62 Q C -0.686 175.401 176.000 0.144 0.000 1.023 62 Q CA -0.464 55.428 55.803 0.148 0.000 0.829 62 Q CB 2.497 31.283 28.738 0.079 0.000 1.306 62 Q HN 0.202 nan 8.270 nan 0.000 0.449 63 T N 1.402 116.025 114.554 0.115 0.000 2.876 63 T HA 0.522 4.872 4.350 0.000 0.000 0.289 63 T C -1.252 173.400 174.700 -0.080 0.000 1.014 63 T CA -0.600 61.542 62.100 0.069 0.000 0.986 63 T CB 1.615 70.676 68.868 0.322 0.000 1.021 63 T HN 0.533 nan 8.240 nan 0.000 0.458 64 D N 0.054 120.408 120.400 -0.077 0.000 2.596 64 D HA 0.565 5.205 4.640 0.000 0.000 0.262 64 D C -1.633 174.622 176.300 -0.076 0.000 1.210 64 D CA -0.625 53.414 54.000 0.066 0.000 0.873 64 D CB 1.312 42.166 40.800 0.090 0.000 1.408 64 D HN 0.305 nan 8.370 nan 0.000 0.441 65 F N 0.238 120.260 119.950 0.119 0.000 2.450 65 F HA 0.574 5.101 4.527 0.001 0.000 0.332 65 F C 0.609 176.588 175.800 0.298 0.000 1.093 65 F CA -0.359 57.708 58.000 0.112 0.000 1.003 65 F CB 2.388 41.317 39.000 -0.119 0.000 1.151 65 F HN 0.002 nan 8.300 nan 0.000 0.474 66 T N 4.016 118.890 114.554 0.534 0.000 2.916 66 T HA 0.488 4.838 4.350 0.000 0.000 0.298 66 T C -1.693 173.094 174.700 0.146 0.000 1.031 66 T CA -0.575 61.726 62.100 0.336 0.000 0.993 66 T CB 0.914 69.871 68.868 0.148 0.000 1.045 66 T HN 0.446 nan 8.240 nan 0.000 0.454 67 L N 4.287 125.366 121.223 -0.241 0.000 2.290 67 L HA 0.724 5.064 4.340 0.000 0.000 0.284 67 L C -0.324 176.349 176.870 -0.329 0.000 1.078 67 L CA -0.027 54.398 54.840 -0.693 0.000 0.815 67 L CB 0.950 42.363 42.059 -1.076 0.000 1.162 67 L HN 0.662 nan 8.230 nan 0.000 0.435 68 E N 6.757 126.796 120.200 -0.268 0.000 2.518 68 E HA 0.444 4.794 4.350 0.000 0.000 0.240 68 E C -2.333 174.179 176.600 -0.147 0.000 0.996 68 E CA -2.300 54.011 56.400 -0.148 0.000 0.768 68 E CB 1.342 30.997 29.700 -0.074 0.000 1.329 68 E HN 0.378 nan 8.360 nan 0.000 0.408 69 P HA -0.098 nan 4.420 nan 0.000 0.223 69 P C 0.677 177.926 177.300 -0.084 0.000 1.144 69 P CA 0.829 63.856 63.100 -0.122 0.000 0.783 69 P CB 0.232 31.865 31.700 -0.111 0.000 0.771 70 R N -1.213 119.248 120.500 -0.065 0.000 2.193 70 R HA 0.020 4.360 4.340 0.000 0.000 0.229 70 R C 1.514 177.780 176.300 -0.057 0.000 1.110 70 R CA 0.912 56.984 56.100 -0.047 0.000 0.988 70 R CB -0.372 29.915 30.300 -0.020 0.000 0.871 70 R HN 0.223 nan 8.270 nan 0.000 0.458 71 M N -0.016 119.548 119.600 -0.061 0.000 2.419 71 M HA 0.224 4.704 4.480 0.000 0.000 0.252 71 M C 0.186 176.450 176.300 -0.059 0.000 1.143 71 M CA -0.212 55.055 55.300 -0.055 0.000 0.985 71 M CB 0.368 32.946 32.600 -0.038 0.000 1.489 71 M HN -0.041 nan 8.290 nan 0.000 0.484 72 A N 2.310 125.087 122.820 -0.071 0.000 2.483 72 A HA 0.246 4.567 4.320 0.000 0.000 0.238 72 A C -1.161 176.391 177.584 -0.053 0.000 1.070 72 A CA -0.697 51.302 52.037 -0.064 0.000 0.770 72 A CB -0.285 18.672 19.000 -0.071 0.000 1.008 72 A HN 0.203 nan 8.150 nan 0.000 0.497 73 P HA -0.033 nan 4.420 nan 0.000 0.231 73 P C 0.305 177.604 177.300 -0.001 0.000 1.168 73 P CA 0.739 63.826 63.100 -0.022 0.000 0.779 73 P CB 0.188 31.882 31.700 -0.011 0.000 0.844 74 R N 0.920 121.421 120.500 0.000 0.000 4.496 74 R HA 0.178 4.518 4.340 0.000 0.000 0.211 74 R C 1.062 177.379 176.300 0.029 0.000 1.738 74 R CA 0.046 56.166 56.100 0.034 0.000 1.528 74 R CB -0.379 29.927 30.300 0.011 0.000 1.414 74 R HN 0.215 nan 8.270 nan 0.000 0.812 75 S N -1.148 114.549 115.700 -0.005 0.000 2.558 75 S HA 0.007 4.477 4.470 0.000 0.000 0.217 75 S C 0.275 174.812 174.600 -0.104 0.000 0.975 75 S CA -0.441 57.702 58.200 -0.096 0.000 0.912 75 S CB 0.068 63.149 63.200 -0.197 0.000 0.776 75 S HN 0.422 nan 8.310 nan 0.000 0.526 76 W N 2.276 123.620 121.300 0.073 0.000 2.437 76 W HA 0.506 5.167 4.660 0.000 0.000 0.312 76 W C -0.455 176.196 176.519 0.220 0.000 1.242 76 W CA -0.898 56.535 57.345 0.146 0.000 1.340 76 W CB 0.511 30.050 29.460 0.132 0.000 1.327 76 W HN 0.105 nan 8.180 nan 0.000 0.476 77 L N 4.803 126.286 121.223 0.433 0.000 2.264 77 L HA 0.559 4.899 4.340 0.000 0.000 0.289 77 L C 0.514 177.477 176.870 0.155 0.000 1.044 77 L CA -0.884 54.107 54.840 0.252 0.000 0.807 77 L CB 0.742 42.868 42.059 0.112 0.000 1.192 77 L HN 0.408 nan 8.230 nan 0.000 0.425 78 A N 4.515 127.285 122.820 -0.083 0.000 2.289 78 A HA 0.673 4.994 4.320 0.000 0.000 0.298 78 A C -0.416 176.757 177.584 -0.685 0.000 1.208 78 A CA -0.389 51.144 52.037 -0.841 0.000 0.845 78 A CB 0.857 19.085 19.000 -1.286 0.000 1.125 78 A HN 0.450 nan 8.150 nan 0.000 0.517 79 V N 2.778 122.343 119.914 -0.581 0.000 2.531 79 V HA 0.531 4.651 4.120 0.000 0.000 0.301 79 V C 0.043 176.055 176.094 -0.137 0.000 1.034 79 V CA -0.331 61.834 62.300 -0.224 0.000 0.865 79 V CB 1.887 33.648 31.823 -0.104 0.000 0.995 79 V HN 0.919 nan 8.190 nan 0.000 0.424 80 T N 4.156 118.728 114.554 0.030 0.000 2.829 80 T HA 0.637 4.987 4.350 0.000 0.000 0.280 80 T C -0.570 174.052 174.700 -0.129 0.000 0.999 80 T CA -0.368 61.734 62.100 0.004 0.000 0.983 80 T CB 1.803 70.650 68.868 -0.035 0.000 0.968 80 T HN 0.348 nan 8.240 nan 0.000 0.446 81 V N 3.125 122.976 119.914 -0.105 0.000 2.448 81 V HA 0.337 4.457 4.120 0.000 0.000 0.295 81 V C -0.208 175.809 176.094 -0.128 0.000 1.025 81 V CA -0.936 61.295 62.300 -0.115 0.000 0.859 81 V CB 1.822 33.621 31.823 -0.041 0.000 0.988 81 V HN 0.851 nan 8.190 nan 0.000 0.431 82 D N 3.231 123.522 120.400 -0.181 0.000 2.338 82 D HA 0.108 4.748 4.640 0.000 0.000 0.255 82 D C 1.457 177.793 176.300 0.060 0.000 1.237 82 D CA 0.366 54.349 54.000 -0.027 0.000 0.883 82 D CB 1.692 42.469 40.800 -0.038 0.000 1.087 82 D HN 0.726 nan 8.370 nan 0.000 0.485 83 T N 1.263 115.892 114.554 0.125 0.000 2.962 83 T HA -0.050 4.300 4.350 0.000 0.000 0.270 83 T C 1.774 176.510 174.700 0.060 0.000 1.088 83 T CA 0.760 62.905 62.100 0.075 0.000 1.127 83 T CB -0.107 68.808 68.868 0.077 0.000 0.883 83 T HN 0.311 nan 8.240 nan 0.000 0.493 84 A N 2.107 124.974 122.820 0.079 0.000 1.898 84 A HA 0.045 4.365 4.320 0.000 0.000 0.216 84 A C 2.633 180.238 177.584 0.035 0.000 1.181 84 A CA 1.903 53.973 52.037 0.056 0.000 0.620 84 A CB -0.708 18.333 19.000 0.070 0.000 0.819 84 A HN 0.746 nan 8.150 nan 0.000 0.442 85 S N -3.672 112.046 115.700 0.030 0.000 2.526 85 S HA 0.261 4.731 4.470 0.000 0.000 0.220 85 S C 0.770 175.359 174.600 -0.018 0.000 1.017 85 S CA 0.976 59.180 58.200 0.006 0.000 0.930 85 S CB 0.189 63.394 63.200 0.007 0.000 0.856 85 S HN 0.811 nan 8.310 nan 0.000 0.497 86 S N 0.431 116.119 115.700 -0.020 0.000 3.084 86 S HA -0.147 4.323 4.470 0.000 0.000 0.277 86 S C 0.550 175.106 174.600 -0.073 0.000 1.295 86 S CA 0.509 58.685 58.200 -0.039 0.000 1.170 86 S CB -2.282 60.896 63.200 -0.036 0.000 1.412 86 S HN 1.393 nan 8.310 nan 0.000 0.669 87 A N 0.826 123.593 122.820 -0.088 0.000 2.498 87 A HA 0.526 4.847 4.320 0.000 0.000 0.239 87 A C 0.370 177.865 177.584 -0.147 0.000 1.068 87 A CA 0.473 52.432 52.037 -0.129 0.000 0.766 87 A CB -0.143 18.784 19.000 -0.123 0.000 1.003 87 A HN 1.059 nan 8.150 nan 0.000 0.497 88 I N -0.416 120.067 120.570 -0.144 0.000 2.569 88 I HA 0.774 4.944 4.170 0.000 0.000 0.296 88 I C -0.916 175.128 176.117 -0.121 0.000 1.028 88 I CA -1.006 60.216 61.300 -0.131 0.000 1.082 88 I CB 2.241 40.190 38.000 -0.086 0.000 1.264 88 I HN 0.254 nan 8.210 nan 0.000 0.429 89 V N 5.948 125.788 119.914 -0.123 0.000 2.540 89 V HA 0.608 4.729 4.120 0.000 0.000 0.302 89 V C -0.435 175.688 176.094 0.048 0.000 1.035 89 V CA -0.718 61.537 62.300 -0.074 0.000 0.873 89 V CB 1.847 33.561 31.823 -0.183 0.000 0.992 89 V HN 0.652 nan 8.190 nan 0.000 0.428 90 V N 4.881 124.833 119.914 0.063 0.000 2.709 90 V HA 0.905 5.025 4.120 0.000 0.000 0.308 90 V C -0.187 175.975 176.094 0.112 0.000 1.062 90 V CA 0.103 62.461 62.300 0.095 0.000 0.901 90 V CB 2.617 34.461 31.823 0.036 0.000 1.003 90 V HN 1.104 nan 8.190 nan 0.000 0.425 91 T N 2.974 117.631 114.554 0.171 0.000 2.906 91 T HA 0.630 4.980 4.350 0.000 0.000 0.295 91 T C -0.803 173.882 174.700 -0.025 0.000 1.075 91 T CA -0.765 61.390 62.100 0.091 0.000 1.005 91 T CB 1.988 70.996 68.868 0.234 0.000 1.136 91 T HN 0.709 nan 8.240 nan 0.000 0.498 92 Q N 0.977 120.633 119.800 -0.239 0.000 2.245 92 Q HA 0.451 4.791 4.340 0.000 0.000 0.256 92 Q C -0.729 174.914 176.000 -0.595 0.000 0.942 92 Q CA -0.849 54.814 55.803 -0.234 0.000 0.896 92 Q CB 1.059 29.719 28.738 -0.131 0.000 1.272 92 Q HN 0.662 nan 8.270 nan 0.000 0.442 93 H N 0.039 119.208 119.070 0.165 0.000 2.930 93 H HA 0.155 4.711 4.556 0.000 0.000 0.371 93 H C 0.455 175.890 175.328 0.178 0.000 1.169 93 H CA -0.379 55.770 56.048 0.169 0.000 1.157 93 H CB 2.028 31.912 29.762 0.204 0.000 1.789 93 H HN 0.921 nan 8.280 nan 0.000 0.547 94 G N 1.258 110.188 108.800 0.217 0.000 2.421 94 G HA2 -0.067 3.893 3.960 0.000 0.000 0.217 94 G HA3 -0.067 3.893 3.960 0.000 0.000 0.217 94 G C 0.499 175.525 174.900 0.211 0.000 1.143 94 G CA 0.378 45.578 45.100 0.167 0.000 0.784 94 G HN 0.261 nan 8.290 nan 0.000 0.541 95 R N -0.915 119.678 120.500 0.154 0.000 2.698 95 R HA 0.365 4.706 4.340 0.000 0.000 0.275 95 R C -1.579 174.504 176.300 -0.361 0.000 1.001 95 R CA -0.818 55.277 56.100 -0.008 0.000 0.896 95 R CB 1.602 31.857 30.300 -0.076 0.000 1.218 95 R HN -0.074 nan 8.270 nan 0.000 0.462 96 V N 3.226 122.629 119.914 -0.852 0.000 2.356 96 V HA 0.398 4.519 4.120 0.000 0.000 0.258 96 V C -0.369 175.148 176.094 -0.961 0.000 1.065 96 V CA 0.432 61.860 62.300 -1.454 0.000 0.935 96 V CB 0.313 30.760 31.823 -2.293 0.000 1.061 96 V HN 0.934 nan 8.190 nan 0.000 0.484 97 T N 1.557 115.618 114.554 -0.822 0.000 2.864 97 T HA 0.368 4.718 4.350 0.000 0.000 0.299 97 T C 0.922 175.312 174.700 -0.516 0.000 1.166 97 T CA 0.072 61.843 62.100 -0.549 0.000 1.007 97 T CB 1.622 70.273 68.868 -0.363 0.000 1.219 97 T HN 0.285 nan 8.240 nan 0.000 0.506 98 S N 0.133 115.605 115.700 -0.380 0.000 2.359 98 S HA -0.117 4.354 4.470 0.000 0.000 0.224 98 S C 2.113 176.508 174.600 -0.341 0.000 1.035 98 S CA 1.504 59.517 58.200 -0.310 0.000 1.018 98 S CB -0.566 62.526 63.200 -0.181 0.000 0.876 98 S HN 0.582 nan 8.310 nan 0.000 0.448 99 V N 1.856 121.569 119.914 -0.336 0.000 2.515 99 V HA -0.161 3.959 4.120 0.000 0.000 0.250 99 V C 2.561 178.284 176.094 -0.619 0.000 1.058 99 V CA 1.476 63.509 62.300 -0.444 0.000 1.064 99 V CB -1.189 30.408 31.823 -0.377 0.000 0.675 99 V HN 0.532 nan 8.190 nan 0.000 0.461 100 A N 0.217 122.746 122.820 -0.484 0.000 1.902 100 A HA -0.154 4.167 4.320 0.000 0.000 0.217 100 A C 2.455 179.737 177.584 -0.504 0.000 1.181 100 A CA 2.113 53.867 52.037 -0.472 0.000 0.623 100 A CB -0.785 17.943 19.000 -0.453 0.000 0.818 100 A HN 0.566 nan 8.150 nan 0.000 0.443 101 A N -0.683 121.880 122.820 -0.429 0.000 1.908 101 A HA -0.235 4.085 4.320 0.000 0.000 0.218 101 A C 2.124 179.242 177.584 -0.775 0.000 1.181 101 A CA 1.790 53.438 52.037 -0.649 0.000 0.627 101 A CB -0.589 18.027 19.000 -0.641 0.000 0.818 101 A HN 0.670 nan 8.150 nan 0.000 0.445 102 Q N -1.414 117.989 119.800 -0.662 0.000 2.079 102 Q HA -0.180 4.161 4.340 0.000 0.000 0.200 102 Q C 2.098 177.884 176.000 -0.356 0.000 0.974 102 Q CA 1.549 56.806 55.803 -0.909 0.000 0.840 102 Q CB -0.296 27.812 28.738 -1.050 0.000 0.898 102 Q HN 0.766 nan 8.270 nan 0.000 0.430 103 H N -0.756 118.190 119.070 -0.205 0.000 2.353 103 H HA -0.139 4.417 4.556 0.000 0.000 0.300 103 H C 1.934 177.297 175.328 0.058 0.000 1.090 103 H CA 1.770 57.831 56.048 0.021 0.000 1.327 103 H CB -0.507 29.321 29.762 0.111 0.000 1.383 103 H HN 0.409 nan 8.280 nan 0.000 0.508 104 H N -0.306 118.766 119.070 0.003 0.000 2.293 104 H HA -0.169 4.387 4.556 0.000 0.000 0.300 104 H C 1.769 177.105 175.328 0.013 0.000 1.082 104 H CA 1.892 57.911 56.048 -0.048 0.000 1.308 104 H CB -0.326 29.221 29.762 -0.358 0.000 1.375 104 H HN 0.230 nan 8.280 nan 0.000 0.495 105 W N 0.804 122.012 121.300 -0.153 0.000 2.374 105 W HA -0.005 4.655 4.660 0.000 0.000 0.288 105 W C 2.777 179.315 176.519 0.032 0.000 1.218 105 W CA 1.344 58.639 57.345 -0.083 0.000 1.245 105 W CB -1.187 28.266 29.460 -0.011 0.000 1.126 105 W HN 0.449 nan 8.180 nan 0.000 0.545 106 A N 0.341 123.367 122.820 0.344 0.000 1.883 106 A HA -0.233 4.087 4.320 0.000 0.000 0.217 106 A C 2.044 179.721 177.584 0.154 0.000 1.186 106 A CA 2.849 55.089 52.037 0.337 0.000 0.624 106 A CB -1.204 18.066 19.000 0.449 0.000 0.822 106 A HN 0.226 nan 8.150 nan 0.000 0.444 107 T N 0.274 114.875 114.554 0.078 0.000 2.708 107 T HA -0.029 4.321 4.350 0.000 0.000 0.266 107 T C 2.230 176.907 174.700 -0.038 0.000 1.037 107 T CA 1.705 63.812 62.100 0.011 0.000 1.146 107 T CB -0.516 68.341 68.868 -0.018 0.000 0.865 107 T HN 0.624 nan 8.240 nan 0.000 0.435 108 A N 1.022 123.763 122.820 -0.132 0.000 1.933 108 A HA -0.031 4.289 4.320 0.000 0.000 0.218 108 A C 2.284 179.906 177.584 0.063 0.000 1.175 108 A CA 1.229 53.157 52.037 -0.183 0.000 0.628 108 A CB -0.801 17.936 19.000 -0.440 0.000 0.814 108 A HN 0.538 nan 8.150 nan 0.000 0.444 109 I N -0.301 120.387 120.570 0.197 0.000 2.226 109 I HA -0.269 3.901 4.170 0.000 0.000 0.245 109 I C 2.958 179.133 176.117 0.095 0.000 1.100 109 I CA 0.966 62.356 61.300 0.151 0.000 1.374 109 I CB -0.341 37.543 38.000 -0.194 0.000 1.057 109 I HN 0.354 nan 8.210 nan 0.000 0.413 110 A N 0.380 123.246 122.820 0.077 0.000 1.908 110 A HA -0.158 4.162 4.320 0.000 0.000 0.218 110 A C 2.411 180.036 177.584 0.068 0.000 1.181 110 A CA 1.969 54.054 52.037 0.080 0.000 0.627 110 A CB -0.857 18.189 19.000 0.077 0.000 0.818 110 A HN 0.262 nan 8.150 nan 0.000 0.445 111 V N -0.735 119.208 119.914 0.048 0.000 2.346 111 V HA -0.092 4.028 4.120 0.000 0.000 0.244 111 V C 2.279 178.406 176.094 0.055 0.000 1.037 111 V CA 1.749 64.070 62.300 0.036 0.000 1.029 111 V CB -0.476 31.343 31.823 -0.007 0.000 0.663 111 V HN 0.531 nan 8.190 nan 0.000 0.454 112 L N -0.803 120.468 121.223 0.079 0.000 2.556 112 L HA 0.532 4.872 4.340 0.000 0.000 0.226 112 L C 1.049 178.041 176.870 0.203 0.000 1.089 112 L CA 0.666 55.588 54.840 0.136 0.000 0.864 112 L CB 0.070 42.215 42.059 0.143 0.000 1.067 112 L HN 0.541 nan 8.230 nan 0.000 0.477 113 G N 0.994 109.908 108.800 0.191 0.000 2.661 113 G HA2 -0.210 3.750 3.960 0.000 0.000 0.685 113 G HA3 -0.210 3.750 3.960 0.000 0.000 0.685 113 G C -0.688 174.285 174.900 0.121 0.000 1.298 113 G CA -0.768 44.417 45.100 0.140 0.000 0.855 113 G HN 0.151 nan 8.290 nan 0.000 0.560 114 R N 1.277 121.776 120.500 -0.001 0.000 2.267 114 R HA 0.492 4.832 4.340 0.000 0.000 0.319 114 R C -1.570 174.558 176.300 -0.287 0.000 1.067 114 R CA -1.082 54.923 56.100 -0.159 0.000 0.936 114 R CB 0.585 30.862 30.300 -0.038 0.000 1.006 114 R HN 0.508 nan 8.270 nan 0.000 0.452 115 P HA 0.143 nan 4.420 nan 0.000 0.276 115 P C -0.472 176.551 177.300 -0.461 0.000 1.252 115 P CA -0.510 62.146 63.100 -0.739 0.000 0.802 115 P CB 1.032 31.713 31.700 -1.698 0.000 1.035 116 K N -0.208 119.996 120.400 -0.327 0.000 2.116 116 K HA 0.212 4.532 4.320 0.000 0.000 0.203 116 K C 0.926 177.386 176.600 -0.232 0.000 1.052 116 K CA 0.934 57.091 56.287 -0.217 0.000 0.952 116 K CB -0.314 32.105 32.500 -0.135 0.000 0.729 116 K HN 0.658 nan 8.250 nan 0.000 0.446 117 A N 0.512 123.161 122.820 -0.284 0.000 2.594 117 A HA 0.710 5.030 4.320 0.000 0.000 0.295 117 A C -1.298 176.131 177.584 -0.258 0.000 1.071 117 A CA -0.714 51.192 52.037 -0.218 0.000 0.685 117 A CB 1.327 20.262 19.000 -0.109 0.000 1.285 117 A HN 0.069 nan 8.150 nan 0.000 0.405 118 I N 0.954 121.417 120.570 -0.180 0.000 2.498 118 I HA 0.422 4.593 4.170 0.000 0.000 0.290 118 I C -0.445 175.710 176.117 0.064 0.000 1.032 118 I CA -0.812 60.435 61.300 -0.088 0.000 1.073 118 I CB 2.340 40.165 38.000 -0.292 0.000 1.251 118 I HN 0.631 nan 8.210 nan 0.000 0.426 119 K N 4.926 125.377 120.400 0.085 0.000 2.213 119 K HA 0.654 4.974 4.320 0.000 0.000 0.270 119 K C -0.445 176.178 176.600 0.040 0.000 1.002 119 K CA -0.142 56.186 56.287 0.068 0.000 0.868 119 K CB 1.241 33.767 32.500 0.043 0.000 1.093 119 K HN 0.761 nan 8.250 nan 0.000 0.454 120 T N -0.058 114.497 114.554 0.001 0.000 2.804 120 T HA 0.497 4.847 4.350 0.000 0.000 0.290 120 T C -0.440 174.231 174.700 -0.048 0.000 1.099 120 T CA -0.860 61.133 62.100 -0.179 0.000 1.011 120 T CB 0.919 69.411 68.868 -0.628 0.000 1.291 120 T HN 0.604 nan 8.240 nan 0.000 0.523 121 D N -0.101 120.305 120.400 0.011 0.000 2.447 121 D HA 0.206 4.846 4.640 0.000 0.000 0.265 121 D C 0.367 176.793 176.300 0.210 0.000 1.250 121 D CA -0.786 53.288 54.000 0.124 0.000 1.046 121 D CB 0.042 40.937 40.800 0.158 0.000 1.095 121 D HN 0.489 nan 8.370 nan 0.000 0.555 122 N N -1.001 117.800 118.700 0.168 0.000 2.322 122 N HA 0.169 4.909 4.740 0.000 0.000 0.216 122 N C 0.434 176.044 175.510 0.167 0.000 1.144 122 N CA -0.046 53.098 53.050 0.157 0.000 0.830 122 N CB 0.210 38.748 38.487 0.084 0.000 1.034 122 N HN 0.542 nan 8.380 nan 0.000 0.484 123 G N -0.135 108.801 108.800 0.226 0.000 2.559 123 G HA2 -0.023 3.937 3.960 0.000 0.000 0.235 123 G HA3 -0.023 3.937 3.960 0.000 0.000 0.235 123 G C 0.900 175.813 174.900 0.021 0.000 1.266 123 G CA -0.278 44.875 45.100 0.088 0.000 0.847 123 G HN 0.072 nan 8.290 nan 0.000 0.583 124 S N 0.022 115.671 115.700 -0.086 0.000 2.447 124 S HA -0.150 4.320 4.470 0.000 0.000 0.233 124 S C 2.303 176.805 174.600 -0.162 0.000 1.006 124 S CA 1.107 59.252 58.200 -0.091 0.000 0.957 124 S CB -0.208 62.910 63.200 -0.137 0.000 0.773 124 S HN 0.679 nan 8.310 nan 0.000 0.507 125 C N 0.469 119.551 119.300 -0.364 0.000 2.437 125 C HA 0.083 4.544 4.460 0.000 0.000 0.283 125 C C 1.735 176.506 174.990 -0.365 0.000 1.424 125 C CA 0.081 58.798 59.018 -0.502 0.000 1.782 125 C CB -1.662 25.555 27.740 -0.873 0.000 1.833 125 C HN 0.533 nan 8.230 nan 0.000 0.532 126 F N 0.803 120.783 119.950 0.051 0.000 2.694 126 F HA 0.094 4.622 4.527 0.000 0.000 0.292 126 F C 2.325 178.294 175.800 0.282 0.000 1.121 126 F CA 1.045 59.163 58.000 0.198 0.000 1.352 126 F CB -0.871 38.303 39.000 0.289 0.000 1.107 126 F HN 0.200 nan 8.300 nan 0.000 0.597 127 T N -2.695 112.055 114.554 0.328 0.000 3.054 127 T HA 0.161 4.511 4.350 0.000 0.000 0.255 127 T C 0.814 175.609 174.700 0.158 0.000 1.035 127 T CA 0.092 62.346 62.100 0.255 0.000 0.941 127 T CB -0.738 68.230 68.868 0.167 0.000 1.026 127 T HN 0.068 nan 8.240 nan 0.000 0.533 128 S N 1.222 116.992 115.700 0.116 0.000 2.576 128 S HA 0.243 4.713 4.470 0.000 0.000 0.272 128 S C 1.210 175.872 174.600 0.104 0.000 1.352 128 S CA -0.704 57.539 58.200 0.072 0.000 1.021 128 S CB 1.056 64.268 63.200 0.020 0.000 0.887 128 S HN 0.376 nan 8.310 nan 0.000 0.542 129 K N 1.125 121.572 120.400 0.079 0.000 2.074 129 K HA -0.141 4.179 4.320 0.000 0.000 0.209 129 K C 2.535 179.202 176.600 0.112 0.000 1.048 129 K CA 1.568 57.908 56.287 0.089 0.000 0.926 129 K CB -0.551 31.987 32.500 0.063 0.000 0.713 129 K HN 0.670 nan 8.250 nan 0.000 0.444 130 S N 0.257 116.015 115.700 0.097 0.000 2.356 130 S HA -0.161 4.310 4.470 0.000 0.000 0.223 130 S C 1.986 176.701 174.600 0.192 0.000 1.032 130 S CA 1.998 60.271 58.200 0.121 0.000 1.005 130 S CB -0.342 62.898 63.200 0.068 0.000 0.867 130 S HN 0.277 nan 8.310 nan 0.000 0.449 131 T N 2.125 116.783 114.554 0.174 0.000 2.777 131 T HA 0.027 4.378 4.350 0.000 0.000 0.266 131 T C 1.979 176.869 174.700 0.317 0.000 1.040 131 T CA 1.071 63.325 62.100 0.258 0.000 1.141 131 T CB -0.234 68.772 68.868 0.231 0.000 0.868 131 T HN 0.413 nan 8.240 nan 0.000 0.444 132 R N 0.792 121.446 120.500 0.256 0.000 2.091 132 R HA -0.119 4.221 4.340 0.000 0.000 0.238 132 R C 2.530 178.961 176.300 0.219 0.000 1.136 132 R CA 1.511 57.757 56.100 0.243 0.000 0.959 132 R CB -0.229 30.199 30.300 0.213 0.000 0.856 132 R HN 0.327 nan 8.270 nan 0.000 0.437 133 E N 0.188 120.516 120.200 0.212 0.000 2.106 133 E HA -0.201 4.149 4.350 0.000 0.000 0.192 133 E C 1.612 178.355 176.600 0.239 0.000 0.984 133 E CA 1.137 57.645 56.400 0.181 0.000 0.806 133 E CB -0.308 29.481 29.700 0.148 0.000 0.750 133 E HN 0.393 nan 8.360 nan 0.000 0.458 134 W N 0.491 121.877 121.300 0.143 0.000 2.355 134 W HA -0.113 4.548 4.660 0.000 0.000 0.309 134 W C 1.725 178.388 176.519 0.239 0.000 1.206 134 W CA 1.689 59.161 57.345 0.212 0.000 1.284 134 W CB -0.180 29.437 29.460 0.262 0.000 1.145 134 W HN 0.107 nan 8.180 nan 0.000 0.502 135 L N 0.345 121.873 121.223 0.508 0.000 2.083 135 L HA -0.178 4.162 4.340 0.000 0.000 0.209 135 L C 2.710 179.641 176.870 0.101 0.000 1.083 135 L CA 1.303 56.290 54.840 0.246 0.000 0.752 135 L CB -1.282 40.821 42.059 0.073 0.000 0.899 135 L HN 0.091 nan 8.230 nan 0.000 0.433 136 A N 0.008 122.886 122.820 0.097 0.000 1.902 136 A HA -0.237 4.083 4.320 0.000 0.000 0.217 136 A C 2.455 180.024 177.584 -0.025 0.000 1.181 136 A CA 1.597 53.655 52.037 0.036 0.000 0.623 136 A CB -0.596 18.432 19.000 0.046 0.000 0.818 136 A HN 0.346 nan 8.150 nan 0.000 0.443 137 R N -1.599 118.862 120.500 -0.066 0.000 2.105 137 R HA -0.208 4.132 4.340 0.000 0.000 0.239 137 R C 1.645 177.752 176.300 -0.322 0.000 1.135 137 R CA 1.922 57.895 56.100 -0.213 0.000 0.967 137 R CB -0.319 29.804 30.300 -0.295 0.000 0.861 137 R HN 0.695 nan 8.270 nan 0.000 0.442 138 W N -0.248 120.851 121.300 -0.335 0.000 3.139 138 W HA 0.232 4.892 4.660 0.000 0.000 0.260 138 W C 1.070 177.456 176.519 -0.223 0.000 1.312 138 W CA 0.714 57.859 57.345 -0.333 0.000 1.606 138 W CB 0.357 29.530 29.460 -0.478 0.000 1.118 138 W HN 0.409 nan 8.180 nan 0.000 0.675 139 G N 1.446 110.252 108.800 0.009 0.000 2.221 139 G HA2 -0.317 3.643 3.960 0.000 0.000 0.265 139 G HA3 -0.317 3.643 3.960 0.000 0.000 0.265 139 G C -0.217 174.662 174.900 -0.035 0.000 1.041 139 G CA -0.202 44.887 45.100 -0.017 0.000 0.807 139 G HN 0.220 nan 8.290 nan 0.000 0.502 140 I N 0.921 121.461 120.570 -0.050 0.000 2.354 140 I HA 0.580 4.751 4.170 0.000 0.000 0.292 140 I C 0.913 176.970 176.117 -0.099 0.000 0.989 140 I CA -0.630 60.586 61.300 -0.140 0.000 1.188 140 I CB 1.688 39.534 38.000 -0.257 0.000 1.342 140 I HN 0.301 nan 8.210 nan 0.000 0.457 141 A N 6.356 129.119 122.820 -0.094 0.000 2.425 141 A HA 0.238 4.558 4.320 0.000 0.000 0.249 141 A C -0.497 177.088 177.584 0.002 0.000 1.084 141 A CA 0.059 52.074 52.037 -0.036 0.000 0.781 141 A CB 0.122 19.096 19.000 -0.044 0.000 1.019 141 A HN 0.874 nan 8.150 nan 0.000 0.490 142 H N 0.561 119.584 119.070 -0.077 0.000 2.589 142 H HA 0.581 5.137 4.556 0.000 0.000 0.351 142 H C -1.068 174.240 175.328 -0.033 0.000 1.074 142 H CA -0.198 55.809 56.048 -0.069 0.000 1.203 142 H CB 1.625 31.370 29.762 -0.029 0.000 1.558 142 H HN 0.711 nan 8.280 nan 0.000 0.522 143 T N 2.036 116.521 114.554 -0.116 0.000 2.900 143 T HA 0.165 4.515 4.350 0.000 0.000 0.295 143 T C 0.735 175.289 174.700 -0.243 0.000 1.044 143 T CA -0.156 61.821 62.100 -0.204 0.000 0.995 143 T CB 1.329 70.151 68.868 -0.077 0.000 1.072 143 T HN 0.775 nan 8.240 nan 0.000 0.473 144 T N 0.101 114.523 114.554 -0.220 0.000 3.044 144 T HA 0.598 4.948 4.350 0.000 0.000 0.260 144 T C 1.071 175.742 174.700 -0.050 0.000 1.019 144 T CA 0.471 62.503 62.100 -0.114 0.000 0.921 144 T CB -0.307 68.507 68.868 -0.090 0.000 1.053 144 T HN 1.518 nan 8.240 nan 0.000 0.533 153 Q N 0.129 119.943 119.800 0.024 0.000 2.632 153 Q HA 0.702 5.042 4.340 0.000 0.000 0.352 153 Q C 1.065 177.081 176.000 0.026 0.000 0.821 153 Q CA 0.217 56.037 55.803 0.027 0.000 1.060 153 Q CB 1.191 29.946 28.738 0.029 0.000 1.429 153 Q HN 0.294 nan 8.270 nan 0.000 0.391 154 A N 1.229 124.062 122.820 0.022 0.000 1.940 154 A HA -0.152 4.169 4.320 0.000 0.000 0.219 154 A C 1.991 179.585 177.584 0.016 0.000 1.176 154 A CA 1.418 53.466 52.037 0.019 0.000 0.631 154 A CB -0.375 18.634 19.000 0.015 0.000 0.814 154 A HN 0.592 nan 8.150 nan 0.000 0.446 155 M N -1.447 118.163 119.600 0.017 0.000 2.132 155 M HA -0.096 4.384 4.480 0.000 0.000 0.263 155 M C 2.176 178.481 176.300 0.009 0.000 1.065 155 M CA 1.464 56.771 55.300 0.012 0.000 1.122 155 M CB -0.388 32.221 32.600 0.015 0.000 1.365 155 M HN 0.291 nan 8.290 nan 0.000 0.411 156 V N 0.590 120.513 119.914 0.016 0.000 2.515 156 V HA -0.203 3.918 4.120 0.000 0.000 0.250 156 V C 2.015 178.119 176.094 0.016 0.000 1.058 156 V CA 1.808 64.115 62.300 0.012 0.000 1.064 156 V CB -0.374 31.460 31.823 0.018 0.000 0.675 156 V HN 0.444 nan 8.190 nan 0.000 0.461 157 E N -0.155 120.059 120.200 0.023 0.000 2.077 157 E HA -0.278 4.072 4.350 0.000 0.000 0.193 157 E C 2.343 178.953 176.600 0.017 0.000 0.989 157 E CA 1.469 57.885 56.400 0.027 0.000 0.800 157 E CB -0.223 29.495 29.700 0.030 0.000 0.746 157 E HN 0.548 nan 8.360 nan 0.000 0.452 158 R N 0.882 121.388 120.500 0.010 0.000 2.081 158 R HA -0.126 4.215 4.340 0.000 0.000 0.235 158 R C 2.304 178.603 176.300 -0.002 0.000 1.131 158 R CA 1.296 57.397 56.100 0.003 0.000 0.960 158 R CB -0.206 30.094 30.300 -0.000 0.000 0.856 158 R HN 0.109 nan 8.270 nan 0.000 0.436 159 A N 1.533 124.350 122.820 -0.006 0.000 1.908 159 A HA -0.225 4.095 4.320 0.000 0.000 0.218 159 A C 1.786 179.366 177.584 -0.007 0.000 1.181 159 A CA 1.830 53.859 52.037 -0.014 0.000 0.627 159 A CB -0.711 18.276 19.000 -0.022 0.000 0.818 159 A HN 0.452 nan 8.150 nan 0.000 0.445 160 N N -0.175 118.527 118.700 0.004 0.000 2.069 160 N HA -0.158 4.582 4.740 0.000 0.000 0.191 160 N C 1.836 177.352 175.510 0.009 0.000 1.031 160 N CA 1.631 54.689 53.050 0.013 0.000 0.852 160 N CB -0.446 38.060 38.487 0.032 0.000 1.018 160 N HN 0.558 nan 8.380 nan 0.000 0.423 161 R N 0.378 120.882 120.500 0.007 0.000 2.073 161 R HA 0.089 4.429 4.340 0.000 0.000 0.229 161 R C 2.331 178.630 176.300 -0.002 0.000 1.120 161 R CA 0.607 56.709 56.100 0.003 0.000 0.967 161 R CB -0.366 29.936 30.300 0.004 0.000 0.862 161 R HN 0.204 nan 8.270 nan 0.000 0.436 162 L N 0.512 121.732 121.223 -0.006 0.000 2.046 162 L HA -0.206 4.134 4.340 0.000 0.000 0.208 162 L C 2.407 179.271 176.870 -0.009 0.000 1.077 162 L CA 0.779 55.612 54.840 -0.011 0.000 0.747 162 L CB -0.433 41.614 42.059 -0.019 0.000 0.896 162 L HN 0.185 nan 8.230 nan 0.000 0.432 163 L N -0.063 121.156 121.223 -0.007 0.000 2.027 163 L HA -0.192 4.148 4.340 0.000 0.000 0.206 163 L C 2.516 179.388 176.870 0.002 0.000 1.074 163 L CA 1.815 56.654 54.840 -0.002 0.000 0.745 163 L CB -0.448 41.610 42.059 -0.002 0.000 0.898 163 L HN 0.072 nan 8.230 nan 0.000 0.433 164 K N -0.691 119.710 120.400 0.001 0.000 2.097 164 K HA -0.212 4.108 4.320 0.000 0.000 0.206 164 K C 1.859 178.459 176.600 0.001 0.000 1.049 164 K CA 1.647 57.934 56.287 -0.001 0.000 0.933 164 K CB -0.281 32.215 32.500 -0.005 0.000 0.717 164 K HN 0.398 nan 8.250 nan 0.000 0.442 165 D N 0.911 121.311 120.400 0.000 0.000 2.117 165 D HA -0.170 4.470 4.640 0.000 0.000 0.197 165 D C 1.877 178.180 176.300 0.005 0.000 0.987 165 D CA 1.280 55.280 54.000 0.001 0.000 0.829 165 D CB 0.146 40.945 40.800 -0.002 0.000 0.961 165 D HN -0.084 nan 8.370 nan 0.000 0.460 166 K N 0.216 120.619 120.400 0.005 0.000 2.057 166 K HA -0.019 4.301 4.320 0.000 0.000 0.206 166 K C 2.013 178.626 176.600 0.022 0.000 1.050 166 K CA 0.977 57.270 56.287 0.010 0.000 0.935 166 K CB -0.440 32.063 32.500 0.006 0.000 0.715 166 K HN 0.244 nan 8.250 nan 0.000 0.439 167 I N 0.410 120.993 120.570 0.022 0.000 2.163 167 I HA -0.319 3.851 4.170 0.000 0.000 0.243 167 I C 2.664 178.803 176.117 0.036 0.000 1.085 167 I CA 1.490 62.808 61.300 0.031 0.000 1.347 167 I CB -0.312 37.701 38.000 0.022 0.000 1.044 167 I HN 0.245 nan 8.210 nan 0.000 0.408 168 R N 0.858 121.372 120.500 0.025 0.000 2.083 168 R HA -0.171 4.170 4.340 0.000 0.000 0.237 168 R C 2.313 178.630 176.300 0.027 0.000 1.137 168 R CA 1.896 58.012 56.100 0.026 0.000 0.951 168 R CB -0.306 30.003 30.300 0.013 0.000 0.851 168 R HN 0.159 nan 8.270 nan 0.000 0.434 169 V N 1.545 121.471 119.914 0.019 0.000 2.295 169 V HA -0.262 3.858 4.120 0.000 0.000 0.246 169 V C 2.423 178.528 176.094 0.018 0.000 1.049 169 V CA 1.811 64.119 62.300 0.014 0.000 1.024 169 V CB -0.393 31.436 31.823 0.010 0.000 0.648 169 V HN 0.348 nan 8.190 nan 0.000 0.447 170 L N -0.132 121.110 121.223 0.032 0.000 2.056 170 L HA -0.130 4.210 4.340 0.000 0.000 0.207 170 L C 2.744 179.642 176.870 0.047 0.000 1.078 170 L CA 1.519 56.383 54.840 0.040 0.000 0.749 170 L CB -0.857 41.238 42.059 0.059 0.000 0.901 170 L HN 0.354 nan 8.230 nan 0.000 0.433 171 A N 0.102 122.973 122.820 0.085 0.000 1.877 171 A HA -0.225 4.095 4.320 0.000 0.000 0.216 171 A C 2.177 179.795 177.584 0.056 0.000 1.186 171 A CA 1.738 53.874 52.037 0.166 0.000 0.620 171 A CB -0.492 18.622 19.000 0.190 0.000 0.822 171 A HN 0.442 nan 8.150 nan 0.000 0.443 172 E N -0.772 119.444 120.200 0.027 0.000 2.153 172 E HA -0.104 4.247 4.350 0.000 0.000 0.194 172 E C 2.087 178.644 176.600 -0.072 0.000 0.988 172 E CA 0.638 57.028 56.400 -0.016 0.000 0.811 172 E CB -0.358 29.341 29.700 -0.001 0.000 0.746 172 E HN 0.628 nan 8.360 nan 0.000 0.466 173 G N 1.437 110.200 108.800 -0.062 0.000 2.450 173 G HA2 -0.244 3.716 3.960 0.000 0.000 0.220 173 G HA3 -0.244 3.716 3.960 0.000 0.000 0.220 173 G C 1.058 175.866 174.900 -0.153 0.000 1.130 173 G CA 0.849 45.901 45.100 -0.080 0.000 0.760 173 G HN 0.129 nan 8.290 nan 0.000 0.557 174 D N -0.027 120.223 120.400 -0.251 0.000 2.340 174 D HA 0.221 4.862 4.640 0.000 0.000 0.220 174 D C 1.952 177.787 176.300 -0.774 0.000 1.039 174 D CA 0.858 54.563 54.000 -0.492 0.000 0.866 174 D CB 0.030 40.487 40.800 -0.571 0.000 0.913 174 D HN 0.395 nan 8.370 nan 0.000 0.523 175 G N 0.422 108.932 108.800 -0.483 0.000 2.175 175 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 175 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 175 G C -0.058 174.705 174.900 -0.228 0.000 0.982 175 G CA -0.496 44.396 45.100 -0.347 0.000 0.641 175 G HN 0.190 nan 8.290 nan 0.000 0.527 176 F N 1.339 121.286 119.950 -0.005 0.000 2.335 176 F HA 0.618 5.145 4.527 0.000 0.000 0.365 176 F C 1.398 177.193 175.800 -0.008 0.000 1.122 176 F CA -1.440 56.556 58.000 -0.007 0.000 1.151 176 F CB 1.058 40.053 39.000 -0.007 0.000 1.282 176 F HN -0.086 nan 8.300 nan 0.000 0.513 177 M N 1.288 120.976 119.600 0.147 0.000 2.502 177 M HA 0.131 4.611 4.480 0.000 0.000 0.243 177 M C 0.834 177.171 176.300 0.062 0.000 1.130 177 M CA 0.737 56.082 55.300 0.076 0.000 1.055 177 M CB -0.475 32.151 32.600 0.043 0.000 1.457 177 M HN 0.441 nan 8.290 nan 0.000 0.488 178 K N -0.212 120.231 120.400 0.072 0.000 2.328 178 K HA 0.383 4.704 4.320 0.000 0.000 0.305 178 K C 0.240 176.849 176.600 0.015 0.000 0.963 178 K CA -0.826 55.480 56.287 0.030 0.000 0.930 178 K CB 1.011 33.521 32.500 0.016 0.000 3.478 178 K HN -0.070 nan 8.250 nan 0.000 1.191 179 R N 1.771 122.259 120.500 -0.019 0.000 2.491 179 R HA 0.194 4.534 4.340 0.000 0.000 0.283 179 R C -0.365 175.864 176.300 -0.118 0.000 1.072 179 R CA -0.071 55.993 56.100 -0.058 0.000 1.048 179 R CB 0.115 30.373 30.300 -0.070 0.000 0.983 179 R HN 0.318 nan 8.270 nan 0.000 0.450 180 I N 7.086 127.561 120.570 -0.158 0.000 2.556 180 I HA 0.114 4.284 4.170 0.000 0.000 0.284 180 I C -1.811 174.062 176.117 -0.406 0.000 1.114 180 I CA -1.977 59.108 61.300 -0.358 0.000 1.418 180 I CB 1.001 38.879 38.000 -0.202 0.000 1.394 180 I HN 0.456 nan 8.210 nan 0.000 0.552 181 P HA -0.029 nan 4.420 nan 0.000 0.264 181 P C 0.662 177.815 177.300 -0.246 0.000 1.183 181 P CA 0.249 63.125 63.100 -0.373 0.000 0.763 181 P CB 0.424 31.877 31.700 -0.412 0.000 0.807 182 T N 0.885 115.349 114.554 -0.150 0.000 2.720 182 T HA -0.174 4.176 4.350 0.000 0.000 0.268 182 T C 1.707 176.355 174.700 -0.085 0.000 1.037 182 T CA 2.186 64.225 62.100 -0.102 0.000 1.144 182 T CB -0.670 68.156 68.868 -0.070 0.000 0.864 182 T HN 0.599 nan 8.240 nan 0.000 0.444 183 S N 0.743 116.395 115.700 -0.080 0.000 2.515 183 S HA 0.032 4.502 4.470 0.000 0.000 0.231 183 S C 1.660 176.233 174.600 -0.044 0.000 0.987 183 S CA 0.435 58.605 58.200 -0.051 0.000 0.936 183 S CB -0.126 63.053 63.200 -0.036 0.000 0.766 183 S HN 0.272 nan 8.310 nan 0.000 0.528 184 K N 0.870 121.224 120.400 -0.076 0.000 2.354 184 K HA 0.261 4.582 4.320 0.000 0.000 0.194 184 K C 1.924 178.510 176.600 -0.024 0.000 1.038 184 K CA 0.199 56.465 56.287 -0.035 0.000 1.052 184 K CB -0.137 32.333 32.500 -0.050 0.000 0.861 184 K HN 0.528 nan 8.250 nan 0.000 0.535 185 Q N 0.144 119.912 119.800 -0.054 0.000 2.079 185 Q HA -0.073 4.268 4.340 0.000 0.000 0.200 185 Q C 2.090 178.083 176.000 -0.011 0.000 0.974 185 Q CA 1.638 57.419 55.803 -0.037 0.000 0.840 185 Q CB -0.246 28.461 28.738 -0.053 0.000 0.898 185 Q HN 0.374 nan 8.270 nan 0.000 0.430 186 G N 1.071 109.863 108.800 -0.014 0.000 2.446 186 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 186 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 186 G C 1.112 176.016 174.900 0.007 0.000 1.168 186 G CA 0.809 45.905 45.100 -0.007 0.000 0.771 186 G HN 0.310 nan 8.290 nan 0.000 0.551 187 E N -0.300 119.907 120.200 0.012 0.000 2.106 187 E HA -0.008 4.343 4.350 0.000 0.000 0.192 187 E C 2.434 179.055 176.600 0.036 0.000 0.984 187 E CA 0.390 56.802 56.400 0.019 0.000 0.806 187 E CB -0.121 29.591 29.700 0.019 0.000 0.750 187 E HN 0.411 nan 8.360 nan 0.000 0.458 188 L N 0.795 122.046 121.223 0.047 0.000 2.056 188 L HA -0.164 4.176 4.340 0.000 0.000 0.207 188 L C 2.360 179.264 176.870 0.056 0.000 1.078 188 L CA 0.674 55.553 54.840 0.065 0.000 0.749 188 L CB -0.061 42.050 42.059 0.086 0.000 0.901 188 L HN 0.156 nan 8.230 nan 0.000 0.433 189 L N 0.058 121.304 121.223 0.039 0.000 2.046 189 L HA -0.158 4.182 4.340 0.000 0.000 0.208 189 L C 2.577 179.477 176.870 0.050 0.000 1.077 189 L CA 2.071 56.932 54.840 0.036 0.000 0.747 189 L CB -0.799 41.271 42.059 0.018 0.000 0.896 189 L HN 0.269 nan 8.230 nan 0.000 0.432 190 A N -0.766 122.083 122.820 0.049 0.000 1.933 190 A HA -0.270 4.050 4.320 0.000 0.000 0.218 190 A C 2.457 180.107 177.584 0.110 0.000 1.175 190 A CA 1.971 54.047 52.037 0.065 0.000 0.628 190 A CB -0.621 18.404 19.000 0.041 0.000 0.814 190 A HN 0.508 nan 8.150 nan 0.000 0.444 191 K N -0.333 120.128 120.400 0.102 0.000 2.057 191 K HA -0.070 4.250 4.320 0.000 0.000 0.207 191 K C 2.154 178.876 176.600 0.202 0.000 1.049 191 K CA 1.155 57.539 56.287 0.163 0.000 0.931 191 K CB -0.318 32.248 32.500 0.109 0.000 0.714 191 K HN 0.365 nan 8.250 nan 0.000 0.440 192 A N 1.443 124.334 122.820 0.118 0.000 1.902 192 A HA -0.199 4.121 4.320 0.000 0.000 0.217 192 A C 2.147 179.770 177.584 0.066 0.000 1.181 192 A CA 1.725 53.809 52.037 0.079 0.000 0.623 192 A CB -0.532 18.498 19.000 0.050 0.000 0.818 192 A HN 0.519 nan 8.150 nan 0.000 0.443 193 M N -1.639 118.010 119.600 0.081 0.000 2.086 193 M HA -0.173 4.307 4.480 0.000 0.000 0.261 193 M C 2.161 178.517 176.300 0.093 0.000 1.067 193 M CA 2.399 57.736 55.300 0.061 0.000 1.116 193 M CB -0.379 32.262 32.600 0.068 0.000 1.348 193 M HN 0.575 nan 8.290 nan 0.000 0.407 194 Y N 0.943 121.289 120.300 0.076 0.000 2.114 194 Y HA -0.257 4.293 4.550 0.000 0.000 0.282 194 Y C 2.135 178.092 175.900 0.096 0.000 1.165 194 Y CA 2.148 60.346 58.100 0.163 0.000 1.148 194 Y CB -0.930 37.609 38.460 0.133 0.000 0.972 194 Y HN 0.307 nan 8.280 nan 0.000 0.504 195 A N 0.487 123.192 122.820 -0.192 0.000 1.933 195 A HA -0.122 4.199 4.320 0.000 0.000 0.218 195 A C 2.262 179.697 177.584 -0.248 0.000 1.175 195 A CA 1.880 53.722 52.037 -0.324 0.000 0.628 195 A CB -1.033 17.926 19.000 -0.067 0.000 0.814 195 A HN 0.597 nan 8.150 nan 0.000 0.444 196 L N -1.072 120.055 121.223 -0.160 0.000 2.375 196 L HA 0.018 4.359 4.340 0.000 0.000 0.215 196 L C 1.978 178.735 176.870 -0.188 0.000 1.108 196 L CA 0.505 55.263 54.840 -0.137 0.000 0.830 196 L CB -0.274 41.733 42.059 -0.087 0.000 0.959 196 L HN 0.362 nan 8.230 nan 0.000 0.457 197 N N -2.071 116.465 118.700 -0.274 0.000 2.454 197 N HA 0.050 4.790 4.740 0.000 0.000 0.177 197 N C 0.584 175.785 175.510 -0.513 0.000 1.049 197 N CA 0.508 53.301 53.050 -0.428 0.000 0.887 197 N CB 0.601 38.697 38.487 -0.651 0.000 1.095 197 N HN 0.256 nan 8.380 nan 0.000 0.446 198 H N 0.000 118.969 119.070 -0.169 0.000 2.539 198 H HA 0.000 4.556 4.556 0.000 0.000 0.296 198 H CA 0.000 55.975 56.048 -0.122 0.000 1.023 198 H CB 0.000 29.746 29.762 -0.026 0.000 1.292 198 H HN 0.000 nan 8.280 nan 0.000 0.496