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 3c7t_1_C DATA FIRST_RESID 72 DATA SEQUENCE RRWVFALRHG ERVDLTYGPW VPHCFENDTY VRKDLNLPLK LAHRAGGKGG DATA SEQUENCE YVKDTPLTRL GWFQAQLVGE GMRMAGVSIK HVYASPALRC VETAQGFLDG DATA SEQUENCE LRADPSVKIK VEPGLFEFKN WHMPKGIDFM TPIELCKAGL NVDMTYKPYV DATA SEQUENCE EMDASAETMD EFFKRGEVAM QAAVNDTEKD GGNVIFIGHA ITLDQMVGAL DATA SEQUENCE HRLRDDMEDV QPYEIGRNLL KVPYCALGAM RGKPWDVVSP PCPPSINSSS DATA SEQUENCE GRFDWRILI 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 72 R HA 0.000 nan 4.340 nan 0.000 0.208 72 R C 0.000 176.206 176.300 -0.157 0.000 0.893 72 R CA 0.000 55.974 56.100 -0.210 0.000 0.921 72 R CB 0.000 30.138 30.300 -0.270 0.000 0.687 73 R N 0.612 121.017 120.500 -0.159 0.000 2.808 73 R HA 0.408 4.748 4.340 0.000 0.000 0.272 73 R C -1.256 175.030 176.300 -0.023 0.000 0.995 73 R CA -0.817 55.285 56.100 0.004 0.000 0.917 73 R CB 1.759 32.164 30.300 0.174 0.000 1.217 73 R HN 0.404 nan 8.270 nan 0.000 0.471 74 W N 0.736 122.048 121.300 0.019 0.000 2.438 74 W HA 0.496 5.156 4.660 0.000 0.000 0.324 74 W C -0.405 175.924 176.519 -0.317 0.000 1.119 74 W CA -0.476 56.731 57.345 -0.230 0.000 1.221 74 W CB 1.424 30.592 29.460 -0.487 0.000 1.253 74 W HN 0.036 nan 8.180 nan 0.000 0.555 75 V N 3.896 123.686 119.914 -0.207 0.000 2.531 75 V HA 0.453 4.573 4.120 0.000 0.000 0.301 75 V C -0.750 175.092 176.094 -0.421 0.000 1.034 75 V CA -1.044 61.063 62.300 -0.321 0.000 0.865 75 V CB 0.806 32.420 31.823 -0.349 0.000 0.995 75 V HN 0.271 nan 8.190 nan 0.000 0.424 76 F N 2.244 122.172 119.950 -0.037 0.000 2.507 76 F HA 0.884 5.411 4.527 0.000 0.000 0.327 76 F C 0.441 176.218 175.800 -0.039 0.000 1.068 76 F CA -0.765 57.212 58.000 -0.037 0.000 0.965 76 F CB 2.032 40.964 39.000 -0.113 0.000 1.192 76 F HN 0.559 nan 8.300 nan 0.000 0.476 77 A N 2.330 125.277 122.820 0.212 0.000 2.393 77 A HA 0.824 5.144 4.320 0.000 0.000 0.306 77 A C -2.102 175.512 177.584 0.050 0.000 1.050 77 A CA -0.623 51.507 52.037 0.155 0.000 0.724 77 A CB 1.515 20.616 19.000 0.169 0.000 1.248 77 A HN 0.697 nan 8.150 nan 0.000 0.424 78 L N 1.749 122.962 121.223 -0.017 0.000 2.406 78 L HA 0.571 4.911 4.340 0.000 0.000 0.272 78 L C 0.020 176.842 176.870 -0.080 0.000 0.980 78 L CA -0.329 54.456 54.840 -0.092 0.000 0.831 78 L CB 1.743 43.665 42.059 -0.229 0.000 1.253 78 L HN 0.843 nan 8.230 nan 0.000 0.406 79 R N 2.298 122.744 120.500 -0.089 0.000 2.543 79 R HA 0.246 4.586 4.340 0.000 0.000 0.277 79 R C -0.362 175.841 176.300 -0.163 0.000 1.074 79 R CA -0.293 55.708 56.100 -0.164 0.000 1.076 79 R CB 0.398 30.574 30.300 -0.207 0.000 0.993 79 R HN 0.880 nan 8.270 nan 0.000 0.459 80 H N 0.935 119.988 119.070 -0.029 0.000 2.964 80 H HA 0.149 4.705 4.556 0.000 0.000 0.368 80 H C 0.566 175.913 175.328 0.033 0.000 1.212 80 H CA 0.084 56.107 56.048 -0.042 0.000 1.421 80 H CB 0.132 29.860 29.762 -0.055 0.000 1.385 80 H HN 0.714 nan 8.280 nan 0.000 0.614 81 G N -0.293 108.577 108.800 0.116 0.000 2.588 81 G HA2 0.102 4.062 3.960 0.000 0.000 0.278 81 G HA3 0.102 4.062 3.960 0.000 0.000 0.278 81 G C -0.574 174.140 174.900 -0.310 0.000 1.307 81 G CA -0.577 44.496 45.100 -0.044 0.000 1.016 81 G HN 0.934 nan 8.290 nan 0.000 0.503 82 E N -0.348 119.381 120.200 -0.786 0.000 2.529 82 E HA 0.024 4.374 4.350 0.000 0.000 0.259 82 E C 0.107 176.425 176.600 -0.470 0.000 0.966 82 E CA 0.212 55.882 56.400 -1.218 0.000 0.937 82 E CB 0.330 29.654 29.700 -0.627 0.000 0.923 82 E HN 0.248 nan 8.360 nan 0.000 0.468 83 R N 3.151 123.477 120.500 -0.290 0.000 2.349 83 R HA 0.116 4.456 4.340 0.000 0.000 0.299 83 R C 1.237 177.513 176.300 -0.040 0.000 1.027 83 R CA -0.656 55.399 56.100 -0.075 0.000 0.958 83 R CB 1.266 31.599 30.300 0.055 0.000 1.047 83 R HN 0.453 nan 8.270 nan 0.000 0.468 84 V N 2.512 122.363 119.914 -0.105 0.000 2.287 84 V HA -0.313 3.807 4.120 0.000 0.000 0.248 84 V C 1.913 177.951 176.094 -0.094 0.000 1.053 84 V CA 2.399 64.577 62.300 -0.202 0.000 1.027 84 V CB -0.494 30.847 31.823 -0.803 0.000 0.646 84 V HN 0.894 nan 8.190 nan 0.000 0.447 85 D N 0.160 120.552 120.400 -0.012 0.000 2.218 85 D HA -0.180 4.460 4.640 0.000 0.000 0.204 85 D C 1.785 178.198 176.300 0.189 0.000 0.976 85 D CA 1.339 55.458 54.000 0.199 0.000 0.853 85 D CB -0.442 40.544 40.800 0.310 0.000 0.939 85 D HN 0.470 nan 8.370 nan 0.000 0.481 86 L N -0.320 120.990 121.223 0.146 0.000 2.529 86 L HA 0.106 4.446 4.340 0.000 0.000 0.223 86 L C 1.871 178.795 176.870 0.090 0.000 1.113 86 L CA 0.675 55.601 54.840 0.142 0.000 0.861 86 L CB -0.055 42.120 42.059 0.194 0.000 1.012 86 L HN 0.007 nan 8.230 nan 0.000 0.461 87 T N -1.543 113.035 114.554 0.040 0.000 3.044 87 T HA 0.079 4.429 4.350 0.000 0.000 0.255 87 T C 0.087 174.573 174.700 -0.358 0.000 1.073 87 T CA 0.662 62.663 62.100 -0.165 0.000 1.125 87 T CB 0.048 68.768 68.868 -0.247 0.000 0.908 87 T HN 0.008 nan 8.240 nan 0.000 0.480 88 Y N -0.306 120.007 120.300 0.021 0.000 2.650 88 Y HA 0.668 5.218 4.550 -0.000 0.000 0.331 88 Y C 1.182 177.160 175.900 0.130 0.000 1.082 88 Y CA -1.257 56.882 58.100 0.065 0.000 1.171 88 Y CB 0.692 39.192 38.460 0.067 0.000 1.326 88 Y HN 0.019 nan 8.280 nan 0.000 0.513 89 G N 0.153 109.143 108.800 0.316 0.000 3.286 89 G HA2 0.203 4.163 3.960 0.000 0.000 0.173 89 G HA3 0.203 4.163 3.960 0.000 0.000 0.173 89 G C -2.113 172.972 174.900 0.307 0.000 1.704 89 G CA -0.723 44.518 45.100 0.236 0.000 1.041 89 G HN 0.467 nan 8.290 nan 0.000 0.561 90 P HA 0.058 nan 4.420 nan 0.000 0.237 90 P C 0.659 178.079 177.300 0.200 0.000 1.788 90 P CA -0.383 62.818 63.100 0.168 0.000 1.061 90 P CB -0.418 31.346 31.700 0.107 0.000 1.967 91 W N 1.764 123.152 121.300 0.147 0.000 2.436 91 W HA -0.068 4.592 4.660 0.000 0.000 0.284 91 W C 0.627 177.278 176.519 0.220 0.000 1.225 91 W CA 0.167 57.600 57.345 0.148 0.000 1.271 91 W CB -1.535 27.954 29.460 0.050 0.000 1.114 91 W HN -0.122 nan 8.180 nan 0.000 0.559 92 V N 3.489 122.969 119.914 -0.724 0.000 2.244 92 V HA -0.209 3.911 4.120 0.000 0.000 0.244 92 V C 0.095 176.151 176.094 -0.063 0.000 1.042 92 V CA 2.575 64.520 62.300 -0.592 0.000 1.006 92 V CB -2.149 29.209 31.823 -0.776 0.000 0.641 92 V HN -0.094 nan 8.190 nan 0.000 0.446 93 P HA -0.196 nan 4.420 nan 0.000 0.218 93 P C 1.429 178.791 177.300 0.103 0.000 1.148 93 P CA 1.802 64.919 63.100 0.029 0.000 0.822 93 P CB -0.101 31.607 31.700 0.014 0.000 0.784 94 H N -0.610 118.494 119.070 0.056 0.000 2.321 94 H HA -0.080 4.476 4.556 -0.000 0.000 0.300 94 H C 1.654 177.020 175.328 0.063 0.000 1.087 94 H CA 2.124 58.216 56.048 0.073 0.000 1.319 94 H CB -0.593 29.233 29.762 0.107 0.000 1.379 94 H HN 0.043 nan 8.280 nan 0.000 0.501 95 C N -0.354 119.028 119.300 0.137 0.000 2.512 95 C HA 0.165 4.625 4.460 0.000 0.000 0.276 95 C C 0.366 175.272 174.990 -0.140 0.000 1.368 95 C CA -0.393 58.615 59.018 -0.016 0.000 1.755 95 C CB -0.922 26.914 27.740 0.161 0.000 2.008 95 C HN 0.273 nan 8.230 nan 0.000 0.511 96 F N 2.081 122.017 119.950 -0.023 0.000 2.420 96 F HA 0.291 4.818 4.527 -0.000 0.000 0.352 96 F C 0.497 176.268 175.800 -0.049 0.000 1.108 96 F CA 0.231 58.224 58.000 -0.012 0.000 1.162 96 F CB 0.361 39.360 39.000 -0.002 0.000 1.118 96 F HN 0.203 nan 8.300 nan 0.000 0.510 97 E N 3.321 123.563 120.200 0.071 0.000 2.731 97 E HA 0.206 4.556 4.350 0.000 0.000 0.248 97 E C -1.093 175.536 176.600 0.048 0.000 1.084 97 E CA -0.548 55.870 56.400 0.029 0.000 0.776 97 E CB 0.759 30.430 29.700 -0.048 0.000 1.404 97 E HN 0.404 nan 8.360 nan 0.000 0.395 98 N N 2.258 121.010 118.700 0.086 0.000 2.576 98 N HA 0.155 4.895 4.740 0.000 0.000 0.269 98 N C -0.898 174.701 175.510 0.148 0.000 1.058 98 N CA -0.094 53.032 53.050 0.126 0.000 0.860 98 N CB 1.219 39.744 38.487 0.063 0.000 1.249 98 N HN 0.407 nan 8.380 nan 0.000 0.525 99 D N -1.142 119.427 120.400 0.282 0.000 1.946 99 D HA -0.132 4.508 4.640 0.000 0.000 0.180 99 D C -0.070 176.481 176.300 0.419 0.000 0.971 99 D CA 1.151 55.326 54.000 0.292 0.000 1.012 99 D CB -0.507 40.381 40.800 0.147 0.000 1.219 99 D HN 0.551 nan 8.370 nan 0.000 0.592 100 T N -1.139 113.595 114.554 0.301 0.000 2.779 100 T HA 0.526 4.876 4.350 0.000 0.000 0.280 100 T C -0.441 174.159 174.700 -0.166 0.000 0.987 100 T CA -0.726 61.454 62.100 0.132 0.000 0.966 100 T CB 1.199 70.100 68.868 0.054 0.000 0.933 100 T HN 0.141 nan 8.240 nan 0.000 0.442 101 Y N 4.341 124.280 120.300 -0.603 0.000 2.359 101 Y HA 0.522 5.072 4.550 0.000 0.000 0.330 101 Y C -0.907 174.736 175.900 -0.427 0.000 1.143 101 Y CA -0.475 57.038 58.100 -0.978 0.000 1.318 101 Y CB 0.636 38.514 38.460 -0.970 0.000 1.234 101 Y HN 0.599 nan 8.280 nan 0.000 0.522 102 V N 8.114 127.418 119.914 -1.016 0.000 2.444 102 V HA 0.357 4.477 4.120 0.000 0.000 0.294 102 V C -0.237 175.251 176.094 -1.010 0.000 1.022 102 V CA -1.152 60.686 62.300 -0.770 0.000 0.850 102 V CB 1.404 32.983 31.823 -0.406 0.000 0.992 102 V HN 0.771 nan 8.190 nan 0.000 0.426 103 R N 4.149 124.180 120.500 -0.781 0.000 2.370 103 R HA 0.226 4.566 4.340 0.000 0.000 0.309 103 R C 0.432 176.593 176.300 -0.231 0.000 1.059 103 R CA 0.098 55.918 56.100 -0.466 0.000 0.981 103 R CB 0.384 30.578 30.300 -0.176 0.000 0.972 103 R HN 0.663 nan 8.270 nan 0.000 0.437 104 K N 2.685 123.009 120.400 -0.126 0.000 2.387 104 K HA 0.106 4.426 4.320 0.000 0.000 0.203 104 K C -0.874 175.765 176.600 0.065 0.000 1.030 104 K CA -0.046 56.239 56.287 -0.003 0.000 1.099 104 K CB 0.570 33.126 32.500 0.094 0.000 0.863 104 K HN 0.603 nan 8.250 nan 0.000 0.529 105 D N -0.549 119.877 120.400 0.043 0.000 2.803 105 D HA 0.160 4.800 4.640 0.000 0.000 0.218 105 D C 0.604 176.949 176.300 0.075 0.000 1.245 105 D CA -0.490 53.572 54.000 0.104 0.000 0.821 105 D CB 1.374 42.301 40.800 0.210 0.000 1.626 105 D HN -0.205 nan 8.370 nan 0.000 0.487 106 L N 2.213 123.482 121.223 0.078 0.000 2.265 106 L HA -0.027 4.313 4.340 0.000 0.000 0.215 106 L C 1.592 178.492 176.870 0.051 0.000 1.117 106 L CA 0.769 55.635 54.840 0.044 0.000 0.782 106 L CB -0.344 41.733 42.059 0.030 0.000 0.914 106 L HN 0.455 nan 8.230 nan 0.000 0.441 107 N N -0.317 118.451 118.700 0.113 0.000 2.336 107 N HA 0.104 4.844 4.740 0.000 0.000 0.189 107 N C 0.269 175.852 175.510 0.123 0.000 1.113 107 N CA 0.085 53.211 53.050 0.127 0.000 0.858 107 N CB 0.230 38.815 38.487 0.164 0.000 0.970 107 N HN 0.151 nan 8.380 nan 0.000 0.471 108 L N 0.842 122.094 121.223 0.049 0.000 2.421 108 L HA 0.446 4.786 4.340 0.000 0.000 0.263 108 L C -1.890 174.976 176.870 -0.006 0.000 1.122 108 L CA -2.094 52.707 54.840 -0.066 0.000 0.804 108 L CB 0.681 42.670 42.059 -0.118 0.000 1.150 108 L HN -0.023 nan 8.230 nan 0.000 0.457 109 P HA 0.007 nan 4.420 nan 0.000 0.267 109 P C 0.619 177.959 177.300 0.067 0.000 1.200 109 P CA 0.066 63.139 63.100 -0.045 0.000 0.772 109 P CB 0.518 32.119 31.700 -0.166 0.000 0.855 110 L N 1.360 122.583 121.223 -0.001 0.000 2.083 110 L HA -0.110 4.230 4.340 0.000 0.000 0.209 110 L C 1.204 178.149 176.870 0.126 0.000 1.083 110 L CA 1.662 56.520 54.840 0.031 0.000 0.752 110 L CB -0.582 41.450 42.059 -0.044 0.000 0.899 110 L HN 0.527 nan 8.230 nan 0.000 0.433 111 K N -1.091 119.354 120.400 0.075 0.000 2.548 111 K HA 0.616 4.936 4.320 0.000 0.000 0.282 111 K C -1.362 175.151 176.600 -0.146 0.000 1.006 111 K CA -0.876 55.464 56.287 0.088 0.000 0.892 111 K CB 1.757 34.291 32.500 0.057 0.000 1.499 111 K HN -0.191 nan 8.250 nan 0.000 0.433 112 L N 1.464 122.562 121.223 -0.209 0.000 2.356 112 L HA 0.589 4.929 4.340 0.000 0.000 0.277 112 L C -0.162 176.747 176.870 0.064 0.000 0.996 112 L CA -1.174 53.520 54.840 -0.244 0.000 0.822 112 L CB 1.989 43.662 42.059 -0.644 0.000 1.256 112 L HN 0.963 nan 8.230 nan 0.000 0.413 113 A N 1.468 124.391 122.820 0.172 0.000 2.466 113 A HA 0.122 4.442 4.320 0.000 0.000 0.238 113 A C -0.208 177.559 177.584 0.305 0.000 1.074 113 A CA 0.006 52.179 52.037 0.226 0.000 0.774 113 A CB -0.094 19.031 19.000 0.209 0.000 1.015 113 A HN 0.809 nan 8.150 nan 0.000 0.498 114 H N 0.852 120.025 119.070 0.172 0.000 2.897 114 H HA 0.399 4.955 4.556 0.000 0.000 0.347 114 H C 0.520 175.910 175.328 0.104 0.000 1.068 114 H CA 1.184 57.323 56.048 0.151 0.000 1.426 114 H CB 0.363 30.185 29.762 0.100 0.000 1.410 114 H HN 0.705 nan 8.280 nan 0.000 0.597 115 R N 3.098 123.274 120.500 -0.539 0.000 2.740 115 R HA 0.625 4.965 4.340 0.000 0.000 0.273 115 R C -0.002 175.973 176.300 -0.542 0.000 0.998 115 R CA -0.533 55.323 56.100 -0.408 0.000 0.900 115 R CB 1.299 31.385 30.300 -0.357 0.000 1.223 115 R HN 0.553 nan 8.270 nan 0.000 0.466 116 A N 1.617 124.294 122.820 -0.239 0.000 1.978 116 A HA -0.072 4.248 4.320 0.000 0.000 0.220 116 A C 1.842 179.334 177.584 -0.153 0.000 1.170 116 A CA 1.803 53.768 52.037 -0.120 0.000 0.636 116 A CB -0.933 18.046 19.000 -0.035 0.000 0.810 116 A HN 0.906 nan 8.150 nan 0.000 0.448 117 G N -1.688 106.993 108.800 -0.198 0.000 2.920 117 G HA2 0.411 4.371 3.960 0.000 0.000 0.208 117 G HA3 0.411 4.371 3.960 0.000 0.000 0.208 117 G C 1.092 175.865 174.900 -0.211 0.000 1.159 117 G CA 0.639 45.627 45.100 -0.187 0.000 0.784 117 G HN 1.535 nan 8.290 nan 0.000 0.535 118 G N 1.068 109.716 108.800 -0.254 0.000 2.601 118 G HA2 -0.347 3.613 3.960 0.000 0.000 0.252 118 G HA3 -0.347 3.613 3.960 0.000 0.000 0.252 118 G C 1.129 175.890 174.900 -0.231 0.000 1.294 118 G CA 0.649 45.620 45.100 -0.215 0.000 0.912 118 G HN 0.787 nan 8.290 nan 0.000 0.574 119 K N 0.003 120.203 120.400 -0.333 0.000 2.211 119 K HA 0.118 4.438 4.320 0.000 0.000 0.203 119 K C 2.499 178.908 176.600 -0.318 0.000 1.050 119 K CA 1.876 57.848 56.287 -0.526 0.000 0.945 119 K CB -0.571 31.177 32.500 -1.253 0.000 0.732 119 K HN 1.012 nan 8.250 nan 0.000 0.451 120 G N 1.510 110.157 108.800 -0.255 0.000 2.442 120 G HA2 -0.219 3.741 3.960 0.000 0.000 0.219 120 G HA3 -0.219 3.741 3.960 0.000 0.000 0.219 120 G C 1.598 176.404 174.900 -0.158 0.000 1.141 120 G CA 0.796 45.786 45.100 -0.183 0.000 0.763 120 G HN 0.474 nan 8.290 nan 0.000 0.554 121 G N -0.124 108.552 108.800 -0.207 0.000 2.418 121 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 121 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 121 G C 1.595 176.375 174.900 -0.201 0.000 1.158 121 G CA 0.909 45.859 45.100 -0.249 0.000 0.771 121 G HN 0.425 nan 8.290 nan 0.000 0.545 122 Y N 0.535 120.806 120.300 -0.047 0.000 2.293 122 Y HA -0.023 4.527 4.550 -0.000 0.000 0.291 122 Y C 2.987 178.948 175.900 0.102 0.000 1.137 122 Y CA 0.404 58.549 58.100 0.075 0.000 1.202 122 Y CB -0.485 38.037 38.460 0.104 0.000 0.990 122 Y HN 0.044 nan 8.280 nan 0.000 0.537 123 V N 0.117 120.070 119.914 0.066 0.000 2.295 123 V HA -0.313 3.807 4.120 0.000 0.000 0.246 123 V C 2.004 178.162 176.094 0.107 0.000 1.049 123 V CA 2.094 64.418 62.300 0.040 0.000 1.024 123 V CB -0.502 31.279 31.823 -0.071 0.000 0.648 123 V HN 0.330 nan 8.190 nan 0.000 0.447 124 K N -0.456 119.970 120.400 0.043 0.000 2.296 124 K HA -0.035 4.285 4.320 0.000 0.000 0.200 124 K C 0.379 177.024 176.600 0.075 0.000 1.048 124 K CA 0.954 57.258 56.287 0.029 0.000 0.966 124 K CB 0.097 32.564 32.500 -0.055 0.000 0.754 124 K HN 0.386 nan 8.250 nan 0.000 0.466 125 D N 0.615 121.089 120.400 0.123 0.000 2.429 125 D HA 0.019 4.659 4.640 0.000 0.000 0.255 125 D C -1.240 175.223 176.300 0.272 0.000 1.257 125 D CA -0.218 53.881 54.000 0.165 0.000 0.890 125 D CB 0.806 41.657 40.800 0.086 0.000 1.267 125 D HN -0.179 nan 8.370 nan 0.000 0.521 126 T N 2.227 116.949 114.554 0.279 0.000 2.940 126 T HA 0.318 4.668 4.350 0.000 0.000 0.309 126 T C -2.259 172.574 174.700 0.222 0.000 1.056 126 T CA -1.001 61.288 62.100 0.314 0.000 1.137 126 T CB 0.662 69.653 68.868 0.205 0.000 0.976 126 T HN 0.171 nan 8.240 nan 0.000 0.547 127 P HA 0.291 nan 4.420 nan 0.000 0.276 127 P C -0.250 177.048 177.300 -0.004 0.000 1.261 127 P CA -0.573 62.589 63.100 0.102 0.000 0.800 127 P CB 0.389 32.105 31.700 0.027 0.000 1.066 128 L N 0.067 121.305 121.223 0.024 0.000 2.452 128 L HA 0.211 4.551 4.340 0.000 0.000 0.267 128 L C 1.462 178.375 176.870 0.072 0.000 1.188 128 L CA -0.280 54.558 54.840 -0.004 0.000 0.821 128 L CB -0.033 41.968 42.059 -0.096 0.000 1.102 128 L HN 0.481 nan 8.230 nan 0.000 0.470 129 T N -1.269 113.307 114.554 0.036 0.000 2.726 129 T HA 0.132 4.482 4.350 0.000 0.000 0.294 129 T C 1.364 176.183 174.700 0.198 0.000 1.013 129 T CA -0.659 61.491 62.100 0.083 0.000 0.996 129 T CB 0.754 69.669 68.868 0.077 0.000 1.016 129 T HN 0.449 nan 8.240 nan 0.000 0.529 130 R N -0.185 120.396 120.500 0.135 0.000 2.091 130 R HA -0.058 4.282 4.340 0.000 0.000 0.238 130 R C 2.188 178.604 176.300 0.194 0.000 1.136 130 R CA 0.916 57.093 56.100 0.128 0.000 0.959 130 R CB -1.611 28.705 30.300 0.027 0.000 0.856 130 R HN 0.627 nan 8.270 nan 0.000 0.437 131 L N 0.641 121.945 121.223 0.136 0.000 2.083 131 L HA -0.006 4.334 4.340 0.000 0.000 0.209 131 L C 2.091 179.070 176.870 0.183 0.000 1.083 131 L CA 2.123 57.063 54.840 0.166 0.000 0.752 131 L CB -1.193 40.921 42.059 0.092 0.000 0.899 131 L HN 0.221 nan 8.230 nan 0.000 0.433 132 G N -1.108 107.749 108.800 0.094 0.000 2.446 132 G HA2 -0.337 3.623 3.960 0.000 0.000 0.217 132 G HA3 -0.337 3.623 3.960 0.000 0.000 0.217 132 G C 1.297 176.243 174.900 0.077 0.000 1.168 132 G CA 0.953 46.054 45.100 0.001 0.000 0.771 132 G HN 0.544 nan 8.290 nan 0.000 0.551 133 W N -0.348 120.981 121.300 0.049 0.000 2.363 133 W HA 0.093 4.753 4.660 -0.000 0.000 0.296 133 W C 2.203 178.796 176.519 0.124 0.000 1.212 133 W CA 0.576 57.965 57.345 0.074 0.000 1.260 133 W CB -0.541 28.960 29.460 0.068 0.000 1.131 133 W HN 0.162 nan 8.180 nan 0.000 0.530 134 F N 1.158 121.246 119.950 0.230 0.000 2.146 134 F HA -0.223 4.304 4.527 0.000 0.000 0.298 134 F C 2.287 178.134 175.800 0.079 0.000 1.096 134 F CA 1.949 60.025 58.000 0.127 0.000 1.275 134 F CB -0.771 38.280 39.000 0.086 0.000 1.008 134 F HN -0.092 nan 8.300 nan 0.000 0.480 135 Q N -0.140 119.707 119.800 0.079 0.000 2.096 135 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 135 Q C 2.450 178.411 176.000 -0.065 0.000 0.982 135 Q CA 1.730 57.509 55.803 -0.040 0.000 0.850 135 Q CB -0.515 28.239 28.738 0.027 0.000 0.901 135 Q HN 0.516 nan 8.270 nan 0.000 0.422 136 A N 0.797 123.606 122.820 -0.018 0.000 1.897 136 A HA -0.223 4.097 4.320 0.000 0.000 0.215 136 A C 1.962 179.558 177.584 0.019 0.000 1.181 136 A CA 1.302 53.340 52.037 0.002 0.000 0.620 136 A CB -0.412 18.556 19.000 -0.053 0.000 0.821 136 A HN 0.329 nan 8.150 nan 0.000 0.443 137 Q N -0.224 119.573 119.800 -0.004 0.000 2.096 137 Q HA -0.119 4.221 4.340 0.000 0.000 0.204 137 Q C 2.024 177.923 176.000 -0.168 0.000 0.982 137 Q CA 1.509 57.279 55.803 -0.056 0.000 0.850 137 Q CB -0.400 28.347 28.738 0.016 0.000 0.901 137 Q HN 0.661 nan 8.270 nan 0.000 0.422 138 L N -0.081 120.975 121.223 -0.279 0.000 2.079 138 L HA -0.199 4.141 4.340 0.000 0.000 0.210 138 L C 2.286 179.057 176.870 -0.164 0.000 1.081 138 L CA 0.791 55.458 54.840 -0.289 0.000 0.752 138 L CB -0.427 41.398 42.059 -0.389 0.000 0.896 138 L HN 0.136 nan 8.230 nan 0.000 0.433 139 V N -0.119 119.739 119.914 -0.092 0.000 2.358 139 V HA -0.164 3.956 4.120 0.000 0.000 0.246 139 V C 2.616 178.689 176.094 -0.034 0.000 1.047 139 V CA 1.895 64.181 62.300 -0.023 0.000 1.035 139 V CB -1.185 30.675 31.823 0.062 0.000 0.658 139 V HN 0.551 nan 8.190 nan 0.000 0.452 140 G N -0.722 108.006 108.800 -0.120 0.000 2.418 140 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 140 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 140 G C 1.533 176.217 174.900 -0.359 0.000 1.158 140 G CA 0.954 45.724 45.100 -0.550 0.000 0.771 140 G HN 0.554 nan 8.290 nan 0.000 0.545 141 E N 0.243 120.303 120.200 -0.233 0.000 2.051 141 E HA -0.070 4.280 4.350 0.000 0.000 0.192 141 E C 2.710 179.216 176.600 -0.156 0.000 0.991 141 E CA 1.000 57.295 56.400 -0.175 0.000 0.799 141 E CB -0.527 29.086 29.700 -0.145 0.000 0.748 141 E HN 0.318 nan 8.360 nan 0.000 0.449 142 G N 1.088 109.800 108.800 -0.148 0.000 2.440 142 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 142 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 142 G C 1.518 176.327 174.900 -0.152 0.000 1.154 142 G CA 1.035 46.058 45.100 -0.129 0.000 0.767 142 G HN 0.174 nan 8.290 nan 0.000 0.552 143 M N 0.069 119.553 119.600 -0.194 0.000 2.086 143 M HA 0.006 4.486 4.480 0.000 0.000 0.261 143 M C 2.447 178.638 176.300 -0.181 0.000 1.067 143 M CA 1.275 56.438 55.300 -0.229 0.000 1.116 143 M CB -1.088 31.353 32.600 -0.266 0.000 1.348 143 M HN 0.310 nan 8.290 nan 0.000 0.407 144 R N 0.180 120.570 120.500 -0.184 0.000 2.103 144 R HA -0.151 4.189 4.340 0.000 0.000 0.242 144 R C 2.103 178.346 176.300 -0.094 0.000 1.142 144 R CA 1.778 57.796 56.100 -0.138 0.000 0.960 144 R CB -0.140 30.071 30.300 -0.148 0.000 0.858 144 R HN 0.312 nan 8.270 nan 0.000 0.439 145 M N -0.548 118.996 119.600 -0.092 0.000 2.296 145 M HA -0.026 4.454 4.480 0.000 0.000 0.265 145 M C 2.048 178.319 176.300 -0.048 0.000 1.064 145 M CA 1.467 56.729 55.300 -0.063 0.000 1.109 145 M CB 0.144 32.708 32.600 -0.061 0.000 1.396 145 M HN 0.281 nan 8.290 nan 0.000 0.430 146 A N -0.095 122.686 122.820 -0.065 0.000 2.238 146 A HA 0.367 4.687 4.320 0.000 0.000 0.208 146 A C 1.591 179.168 177.584 -0.012 0.000 1.177 146 A CA 0.675 52.687 52.037 -0.042 0.000 0.804 146 A CB -0.887 18.064 19.000 -0.081 0.000 0.823 146 A HN 0.628 nan 8.150 nan 0.000 0.482 147 G N -1.073 107.714 108.800 -0.021 0.000 2.198 147 G HA2 -0.180 3.780 3.960 0.000 0.000 0.260 147 G HA3 -0.180 3.780 3.960 0.000 0.000 0.260 147 G C 0.018 174.934 174.900 0.027 0.000 1.025 147 G CA 0.291 45.396 45.100 0.007 0.000 0.769 147 G HN 0.829 nan 8.290 nan 0.000 0.507 148 V N 1.295 121.196 119.914 -0.022 0.000 2.394 148 V HA 0.698 4.818 4.120 0.000 0.000 0.282 148 V C 0.855 176.945 176.094 -0.006 0.000 1.031 148 V CA -0.009 62.289 62.300 -0.004 0.000 0.881 148 V CB 1.586 33.312 31.823 -0.162 0.000 0.982 148 V HN 0.845 nan 8.190 nan 0.000 0.451 149 S N 5.967 121.702 115.700 0.059 0.000 2.713 149 S HA 0.785 5.255 4.470 0.000 0.000 0.283 149 S C -0.679 173.973 174.600 0.088 0.000 1.161 149 S CA -0.791 57.430 58.200 0.036 0.000 0.999 149 S CB 1.813 65.035 63.200 0.036 0.000 1.039 149 S HN 0.418 nan 8.310 nan 0.000 0.548 150 I N 0.818 121.420 120.570 0.053 0.000 2.582 150 I HA 0.448 4.618 4.170 0.000 0.000 0.292 150 I C 0.423 176.529 176.117 -0.018 0.000 1.066 150 I CA -0.439 60.915 61.300 0.091 0.000 1.053 150 I CB 2.062 40.171 38.000 0.181 0.000 1.241 150 I HN 0.960 nan 8.210 nan 0.000 0.421 151 K N 3.332 123.663 120.400 -0.115 0.000 2.424 151 K HA 0.225 4.545 4.320 0.000 0.000 0.198 151 K C -0.306 176.007 176.600 -0.479 0.000 1.190 151 K CA 0.337 56.404 56.287 -0.365 0.000 0.935 151 K CB 0.573 32.718 32.500 -0.591 0.000 1.087 151 K HN 0.645 nan 8.250 nan 0.000 0.524 152 H N 0.038 119.116 119.070 0.013 0.000 2.646 152 H HA 0.364 4.920 4.556 0.000 0.000 0.328 152 H C -1.571 173.668 175.328 -0.148 0.000 0.998 152 H CA -0.882 55.118 56.048 -0.079 0.000 1.225 152 H CB 2.010 31.824 29.762 0.088 0.000 1.457 152 H HN -0.199 nan 8.280 nan 0.000 0.505 153 V N 4.552 124.315 119.914 -0.253 0.000 2.407 153 V HA 0.258 4.378 4.120 0.000 0.000 0.291 153 V C -0.993 174.849 176.094 -0.421 0.000 1.018 153 V CA -0.841 61.339 62.300 -0.201 0.000 0.842 153 V CB 0.368 32.135 31.823 -0.093 0.000 0.996 153 V HN 0.670 nan 8.190 nan 0.000 0.426 154 Y N 2.639 122.912 120.300 -0.045 0.000 2.377 154 Y HA 0.807 5.357 4.550 0.000 0.000 0.339 154 Y C 0.361 176.285 175.900 0.040 0.000 1.011 154 Y CA -0.652 57.451 58.100 0.004 0.000 1.093 154 Y CB 2.146 40.727 38.460 0.203 0.000 1.201 154 Y HN 0.709 nan 8.280 nan 0.000 0.455 155 A N 1.655 124.552 122.820 0.129 0.000 2.386 155 A HA 0.611 4.931 4.320 0.000 0.000 0.311 155 A C -0.256 177.382 177.584 0.091 0.000 1.068 155 A CA -0.855 51.228 52.037 0.076 0.000 0.743 155 A CB 1.291 20.290 19.000 -0.001 0.000 1.258 155 A HN 0.673 nan 8.150 nan 0.000 0.429 156 S N 2.398 118.155 115.700 0.094 0.000 2.563 156 S HA 0.199 4.669 4.470 0.000 0.000 0.284 156 S C -1.096 173.527 174.600 0.039 0.000 1.331 156 S CA -0.254 58.034 58.200 0.146 0.000 1.047 156 S CB 0.437 63.779 63.200 0.236 0.000 0.859 156 S HN 0.519 nan 8.310 nan 0.000 0.514 157 P HA 0.117 nan 4.420 nan 0.000 0.237 157 P C 0.203 177.329 177.300 -0.290 0.000 1.178 157 P CA 0.324 63.175 63.100 -0.415 0.000 0.766 157 P CB -0.422 30.661 31.700 -1.028 0.000 0.876 158 A N 0.551 123.422 122.820 0.084 0.000 2.540 158 A HA 0.013 4.333 4.320 0.000 0.000 0.239 158 A C 1.399 179.088 177.584 0.175 0.000 1.061 158 A CA -0.316 51.938 52.037 0.360 0.000 0.758 158 A CB -0.315 19.015 19.000 0.550 0.000 0.991 158 A HN 0.102 nan 8.150 nan 0.000 0.502 159 L N 3.233 124.575 121.223 0.199 0.000 2.013 159 L HA -0.256 4.084 4.340 0.000 0.000 0.212 159 L C 2.757 179.662 176.870 0.057 0.000 1.073 159 L CA 2.802 57.723 54.840 0.134 0.000 0.753 159 L CB -0.586 41.586 42.059 0.188 0.000 0.890 159 L HN 0.903 nan 8.230 nan 0.000 0.432 160 R N -1.444 119.071 120.500 0.026 0.000 2.127 160 R HA -0.168 4.172 4.340 0.000 0.000 0.238 160 R C 2.104 178.345 176.300 -0.098 0.000 1.134 160 R CA 1.794 57.841 56.100 -0.088 0.000 0.975 160 R CB -1.724 28.439 30.300 -0.227 0.000 0.865 160 R HN 0.461 nan 8.270 nan 0.000 0.447 161 C N 0.600 119.864 119.300 -0.060 0.000 2.486 161 C HA 0.101 4.561 4.460 0.000 0.000 0.279 161 C C 2.812 177.754 174.990 -0.081 0.000 1.302 161 C CA 0.025 59.001 59.018 -0.070 0.000 1.720 161 C CB -0.306 27.378 27.740 -0.093 0.000 2.030 161 C HN 0.343 nan 8.230 nan 0.000 0.490 162 V N 1.363 121.244 119.914 -0.055 0.000 2.358 162 V HA -0.209 3.912 4.120 0.000 0.000 0.246 162 V C 2.351 178.376 176.094 -0.115 0.000 1.047 162 V CA 1.938 64.207 62.300 -0.053 0.000 1.035 162 V CB -0.832 30.987 31.823 -0.006 0.000 0.658 162 V HN 0.594 nan 8.190 nan 0.000 0.452 163 E N 0.107 120.198 120.200 -0.181 0.000 2.110 163 E HA -0.179 4.171 4.350 0.000 0.000 0.193 163 E C 2.310 178.449 176.600 -0.768 0.000 0.988 163 E CA 1.754 57.856 56.400 -0.497 0.000 0.804 163 E CB -0.313 29.093 29.700 -0.490 0.000 0.745 163 E HN 0.580 nan 8.360 nan 0.000 0.458 164 T N 1.052 115.331 114.554 -0.459 0.000 2.746 164 T HA -0.184 4.166 4.350 0.000 0.000 0.267 164 T C 2.029 176.608 174.700 -0.202 0.000 1.039 164 T CA 1.252 63.151 62.100 -0.336 0.000 1.142 164 T CB -0.268 68.500 68.868 -0.167 0.000 0.866 164 T HN 0.264 nan 8.240 nan 0.000 0.444 165 A N 1.230 123.964 122.820 -0.143 0.000 1.908 165 A HA -0.216 4.104 4.320 0.000 0.000 0.218 165 A C 2.282 179.878 177.584 0.019 0.000 1.181 165 A CA 2.105 54.121 52.037 -0.034 0.000 0.627 165 A CB -0.788 18.188 19.000 -0.041 0.000 0.818 165 A HN 0.435 nan 8.150 nan 0.000 0.445 166 Q N -0.264 119.492 119.800 -0.073 0.000 2.084 166 Q HA -0.018 4.322 4.340 0.000 0.000 0.202 166 Q C 1.982 178.036 176.000 0.091 0.000 0.978 166 Q CA 2.127 57.950 55.803 0.034 0.000 0.844 166 Q CB -1.002 27.822 28.738 0.143 0.000 0.898 166 Q HN 0.506 nan 8.270 nan 0.000 0.426 167 G N -0.392 108.354 108.800 -0.090 0.000 2.418 167 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 167 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 167 G C 1.305 176.255 174.900 0.083 0.000 1.158 167 G CA 0.717 45.883 45.100 0.110 0.000 0.771 167 G HN 0.463 nan 8.290 nan 0.000 0.545 168 F N 1.351 121.246 119.950 -0.091 0.000 2.069 168 F HA -0.052 4.475 4.527 -0.000 0.000 0.298 168 F C 2.468 178.227 175.800 -0.070 0.000 1.113 168 F CA 1.431 59.373 58.000 -0.097 0.000 1.214 168 F CB -0.334 38.592 39.000 -0.122 0.000 0.978 168 F HN 0.053 nan 8.300 nan 0.000 0.474 169 L N 0.016 121.189 121.223 -0.083 0.000 2.079 169 L HA -0.245 4.095 4.340 0.000 0.000 0.210 169 L C 2.193 178.971 176.870 -0.152 0.000 1.081 169 L CA 1.463 56.207 54.840 -0.161 0.000 0.752 169 L CB -0.900 41.155 42.059 -0.006 0.000 0.896 169 L HN 0.141 nan 8.230 nan 0.000 0.433 170 D N 0.110 120.481 120.400 -0.048 0.000 2.097 170 D HA -0.141 4.499 4.640 0.000 0.000 0.195 170 D C 2.143 178.396 176.300 -0.078 0.000 0.989 170 D CA 1.591 55.583 54.000 -0.013 0.000 0.827 170 D CB -0.415 40.443 40.800 0.097 0.000 0.966 170 D HN 0.339 nan 8.370 nan 0.000 0.456 171 G N 0.720 109.443 108.800 -0.127 0.000 2.422 171 G HA2 -0.212 3.748 3.960 0.000 0.000 0.218 171 G HA3 -0.212 3.748 3.960 0.000 0.000 0.218 171 G C 1.552 176.306 174.900 -0.244 0.000 1.146 171 G CA 0.337 45.335 45.100 -0.171 0.000 0.769 171 G HN 0.234 nan 8.290 nan 0.000 0.547 172 L N 0.154 121.148 121.223 -0.382 0.000 2.291 172 L HA 0.193 4.533 4.340 0.000 0.000 0.214 172 L C 1.509 178.245 176.870 -0.224 0.000 1.120 172 L CA 0.764 55.371 54.840 -0.388 0.000 0.799 172 L CB -0.257 41.438 42.059 -0.607 0.000 0.925 172 L HN 0.310 nan 8.230 nan 0.000 0.446 173 R N -0.953 119.446 120.500 -0.168 0.000 3.422 173 R HA -0.182 4.158 4.340 0.000 0.000 0.267 173 R C 0.466 176.707 176.300 -0.099 0.000 1.074 173 R CA 0.357 56.394 56.100 -0.105 0.000 0.718 173 R CB -2.633 27.617 30.300 -0.083 0.000 1.157 173 R HN 0.462 nan 8.270 nan 0.000 0.440 174 A N 0.861 123.611 122.820 -0.117 0.000 2.445 174 A HA 0.092 4.412 4.320 0.000 0.000 0.242 174 A C 0.610 178.159 177.584 -0.057 0.000 1.075 174 A CA -0.202 51.779 52.037 -0.092 0.000 0.777 174 A CB 0.336 19.277 19.000 -0.098 0.000 1.013 174 A HN 0.337 nan 8.150 nan 0.000 0.493 175 D N 1.656 122.028 120.400 -0.046 0.000 2.488 175 D HA 0.041 4.681 4.640 0.000 0.000 0.238 175 D C -1.392 174.892 176.300 -0.026 0.000 1.138 175 D CA -0.966 53.015 54.000 -0.032 0.000 0.873 175 D CB 0.849 41.632 40.800 -0.028 0.000 1.183 175 D HN 0.169 nan 8.370 nan 0.000 0.458 176 P HA -0.164 nan 4.420 nan 0.000 0.220 176 P C 1.292 178.585 177.300 -0.011 0.000 1.144 176 P CA 1.082 64.176 63.100 -0.010 0.000 0.800 176 P CB 0.069 31.767 31.700 -0.004 0.000 0.772 177 S N -1.923 113.769 115.700 -0.014 0.000 2.507 177 S HA -0.033 4.437 4.470 0.000 0.000 0.235 177 S C 0.888 175.472 174.600 -0.027 0.000 0.988 177 S CA 0.258 58.449 58.200 -0.014 0.000 0.944 177 S CB -1.137 62.056 63.200 -0.011 0.000 0.762 177 S HN -0.085 nan 8.310 nan 0.000 0.526 178 V N 3.723 123.615 119.914 -0.036 0.000 2.370 178 V HA 0.282 4.402 4.120 0.000 0.000 0.257 178 V C 0.161 176.226 176.094 -0.048 0.000 1.064 178 V CA -0.270 61.998 62.300 -0.053 0.000 0.975 178 V CB 0.007 31.797 31.823 -0.055 0.000 1.067 178 V HN 0.299 nan 8.190 nan 0.000 0.485 179 K N 4.425 124.787 120.400 -0.063 0.000 2.098 179 K HA 0.592 4.912 4.320 0.000 0.000 0.258 179 K C -0.358 176.174 176.600 -0.114 0.000 0.973 179 K CA -0.751 55.498 56.287 -0.064 0.000 0.898 179 K CB 2.450 34.919 32.500 -0.050 0.000 1.057 179 K HN 0.415 nan 8.250 nan 0.000 0.447 180 I N 2.279 122.792 120.570 -0.095 0.000 2.396 180 I HA 0.091 4.261 4.170 0.000 0.000 0.289 180 I C 0.382 176.372 176.117 -0.212 0.000 1.056 180 I CA -0.078 61.141 61.300 -0.136 0.000 1.365 180 I CB 0.329 38.289 38.000 -0.067 0.000 1.407 180 I HN 0.132 nan 8.210 nan 0.000 0.509 181 K N 5.886 126.044 120.400 -0.403 0.000 2.264 181 K HA 0.398 4.718 4.320 0.000 0.000 0.277 181 K C -0.862 175.492 176.600 -0.410 0.000 1.067 181 K CA -0.551 55.315 56.287 -0.701 0.000 0.900 181 K CB 1.435 33.078 32.500 -1.427 0.000 1.124 181 K HN 0.340 nan 8.250 nan 0.000 0.469 182 V N 3.332 123.170 119.914 -0.127 0.000 2.427 182 V HA 0.063 4.183 4.120 0.000 0.000 0.268 182 V C 0.020 176.227 176.094 0.189 0.000 1.046 182 V CA -0.215 62.101 62.300 0.027 0.000 0.970 182 V CB 0.757 32.589 31.823 0.015 0.000 1.001 182 V HN 0.650 nan 8.190 nan 0.000 0.476 183 E N 8.119 128.433 120.200 0.191 0.000 2.149 183 E HA 0.428 4.778 4.350 0.000 0.000 0.255 183 E C -2.168 174.533 176.600 0.169 0.000 0.888 183 E CA -2.352 54.224 56.400 0.293 0.000 0.742 183 E CB 1.948 31.886 29.700 0.397 0.000 1.164 183 E HN 0.270 nan 8.360 nan 0.000 0.422 184 P HA -0.065 nan 4.420 nan 0.000 0.221 184 P C 1.143 178.538 177.300 0.159 0.000 1.145 184 P CA 1.249 64.395 63.100 0.076 0.000 0.795 184 P CB 0.332 32.055 31.700 0.038 0.000 0.775 185 G N -0.123 108.764 108.800 0.145 0.000 2.485 185 G HA2 -0.222 3.738 3.960 0.000 0.000 0.221 185 G HA3 -0.222 3.738 3.960 0.000 0.000 0.221 185 G C 1.254 176.200 174.900 0.077 0.000 1.115 185 G CA 0.472 45.629 45.100 0.096 0.000 0.751 185 G HN 0.285 nan 8.290 nan 0.000 0.567 186 L N -0.535 120.768 121.223 0.132 0.000 2.591 186 L HA 0.318 4.658 4.340 0.000 0.000 0.228 186 L C 0.928 177.997 176.870 0.332 0.000 1.133 186 L CA -0.771 54.159 54.840 0.150 0.000 0.880 186 L CB -0.188 41.962 42.059 0.153 0.000 1.033 186 L HN 0.106 nan 8.230 nan 0.000 0.450 187 F N 2.662 122.730 119.950 0.196 0.000 2.496 187 F HA 0.057 4.584 4.527 -0.000 0.000 0.344 187 F C 1.301 177.198 175.800 0.162 0.000 1.155 187 F CA -1.239 56.908 58.000 0.245 0.000 1.302 187 F CB 0.450 39.566 39.000 0.195 0.000 1.159 187 F HN 0.151 nan 8.300 nan 0.000 0.595 188 E N 4.079 123.595 120.200 -1.140 0.000 2.435 188 E HA 0.006 4.356 4.350 0.000 0.000 0.256 188 E C -0.603 175.591 176.600 -0.678 0.000 1.245 188 E CA -0.688 55.128 56.400 -0.974 0.000 0.989 188 E CB 0.171 29.054 29.700 -1.363 0.000 0.983 188 E HN 0.479 nan 8.360 nan 0.000 0.480 189 F N 1.171 120.422 119.950 -1.164 0.000 2.578 189 F HA 0.101 4.628 4.527 0.000 0.000 0.381 189 F C -0.073 175.385 175.800 -0.570 0.000 1.069 189 F CA -0.518 56.721 58.000 -1.268 0.000 1.231 189 F CB 0.306 38.361 39.000 -1.574 0.000 1.086 189 F HN 0.290 nan 8.300 nan 0.000 0.564 190 K N 5.352 125.503 120.400 -0.416 0.000 2.184 190 K HA 0.079 4.399 4.320 0.000 0.000 0.259 190 K C -0.356 175.801 176.600 -0.739 0.000 1.119 190 K CA -0.403 55.659 56.287 -0.376 0.000 0.991 190 K CB -0.153 32.345 32.500 -0.004 0.000 1.522 190 K HN 0.460 nan 8.250 nan 0.000 0.405 191 N N 2.907 120.979 118.700 -1.048 0.000 2.414 191 N HA 0.027 4.767 4.740 0.000 0.000 0.256 191 N C 0.715 175.945 175.510 -0.465 0.000 1.029 191 N CA -0.867 51.520 53.050 -1.104 0.000 0.948 191 N CB 0.545 38.328 38.487 -1.173 0.000 1.102 191 N HN 0.600 nan 8.380 nan 0.000 0.496 192 W N 3.279 124.403 121.300 -0.293 0.000 2.699 192 W HA -0.029 4.631 4.660 -0.000 0.000 0.249 192 W C 0.145 176.537 176.519 -0.212 0.000 1.280 192 W CA 0.019 57.230 57.345 -0.224 0.000 1.345 192 W CB -0.649 28.694 29.460 -0.196 0.000 1.128 192 W HN 0.654 nan 8.180 nan 0.000 0.642 193 H N 0.872 119.790 119.070 -0.253 0.000 2.489 193 H HA 0.007 4.563 4.556 -0.000 0.000 0.293 193 H C 1.026 176.317 175.328 -0.061 0.000 1.066 193 H CA 1.291 57.262 56.048 -0.128 0.000 1.305 193 H CB 0.009 29.590 29.762 -0.301 0.000 1.386 193 H HN -0.123 nan 8.280 nan 0.000 0.551 194 M N 1.552 121.142 119.600 -0.016 0.000 2.488 194 M HA 0.231 4.711 4.480 0.000 0.000 0.204 194 M C -2.725 173.547 176.300 -0.046 0.000 0.969 194 M CA -2.111 53.167 55.300 -0.036 0.000 0.720 194 M CB 0.944 33.489 32.600 -0.092 0.000 1.427 194 M HN -0.110 nan 8.290 nan 0.000 0.427 195 P HA 0.263 nan 4.420 nan 0.000 0.271 195 P C -0.703 176.592 177.300 -0.009 0.000 1.220 195 P CA 0.131 63.233 63.100 0.004 0.000 0.768 195 P CB 1.004 32.721 31.700 0.029 0.000 0.848 196 K N 1.436 121.827 120.400 -0.015 0.000 2.318 196 K HA 0.552 4.872 4.320 0.000 0.000 0.249 196 K C 0.437 177.024 176.600 -0.022 0.000 0.942 196 K CA -0.905 55.378 56.287 -0.008 0.000 0.808 196 K CB 2.096 34.601 32.500 0.008 0.000 1.189 196 K HN 0.464 nan 8.250 nan 0.000 0.428 197 G N 2.197 110.977 108.800 -0.034 0.000 2.365 197 G HA2 0.246 4.206 3.960 0.000 0.000 0.249 197 G HA3 0.246 4.206 3.960 0.000 0.000 0.249 197 G C -0.206 174.626 174.900 -0.114 0.000 1.288 197 G CA -0.307 44.751 45.100 -0.071 0.000 0.887 197 G HN 0.452 nan 8.290 nan 0.000 0.524 198 I N 2.151 122.607 120.570 -0.190 0.000 2.377 198 I HA 0.294 4.464 4.170 0.000 0.000 0.293 198 I C -0.742 175.093 176.117 -0.470 0.000 0.987 198 I CA -0.450 60.616 61.300 -0.390 0.000 1.185 198 I CB 1.913 39.651 38.000 -0.437 0.000 1.341 198 I HN 0.342 nan 8.210 nan 0.000 0.455 199 D N 7.128 127.166 120.400 -0.603 0.000 2.613 199 D HA 0.302 4.942 4.640 0.000 0.000 0.230 199 D C -1.544 174.494 176.300 -0.437 0.000 1.365 199 D CA -0.261 53.480 54.000 -0.431 0.000 0.976 199 D CB 1.225 41.877 40.800 -0.247 0.000 1.415 199 D HN 0.033 nan 8.370 nan 0.000 0.589 200 F N 1.765 121.649 119.950 -0.110 0.000 2.492 200 F HA 0.505 5.033 4.527 0.000 0.000 0.327 200 F C 1.038 176.788 175.800 -0.083 0.000 1.079 200 F CA -0.798 57.145 58.000 -0.095 0.000 0.967 200 F CB 1.469 40.406 39.000 -0.106 0.000 1.169 200 F HN 0.122 nan 8.300 nan 0.000 0.472 201 M N 2.131 121.824 119.600 0.155 0.000 2.228 201 M HA 0.200 4.680 4.480 0.000 0.000 0.351 201 M C 0.420 176.767 176.300 0.078 0.000 1.233 201 M CA -0.309 55.030 55.300 0.066 0.000 1.129 201 M CB 0.849 33.478 32.600 0.049 0.000 1.604 201 M HN 0.790 nan 8.290 nan 0.000 0.457 202 T N 0.602 115.191 114.554 0.058 0.000 2.860 202 T HA 0.195 4.545 4.350 0.000 0.000 0.299 202 T C -2.067 172.663 174.700 0.049 0.000 1.045 202 T CA -1.514 60.618 62.100 0.053 0.000 1.071 202 T CB 0.485 69.381 68.868 0.046 0.000 0.985 202 T HN 0.408 nan 8.240 nan 0.000 0.537 203 P HA -0.147 nan 4.420 nan 0.000 0.216 203 P C 1.794 179.123 177.300 0.049 0.000 1.154 203 P CA 1.299 64.426 63.100 0.044 0.000 0.865 203 P CB -0.273 31.454 31.700 0.046 0.000 0.789 204 I N -1.905 118.694 120.570 0.048 0.000 2.226 204 I HA -0.210 3.960 4.170 0.000 0.000 0.245 204 I C 1.860 178.015 176.117 0.062 0.000 1.100 204 I CA 1.806 63.137 61.300 0.050 0.000 1.374 204 I CB -0.876 37.151 38.000 0.045 0.000 1.057 204 I HN -0.080 nan 8.210 nan 0.000 0.413 205 E N 1.376 121.617 120.200 0.068 0.000 2.077 205 E HA -0.168 4.182 4.350 0.000 0.000 0.193 205 E C 2.361 179.015 176.600 0.089 0.000 0.989 205 E CA 1.543 57.994 56.400 0.085 0.000 0.800 205 E CB -0.178 29.566 29.700 0.073 0.000 0.746 205 E HN 0.572 nan 8.360 nan 0.000 0.452 206 L N 0.103 121.373 121.223 0.079 0.000 2.056 206 L HA -0.210 4.130 4.340 0.000 0.000 0.207 206 L C 2.600 179.522 176.870 0.087 0.000 1.078 206 L CA 0.720 55.614 54.840 0.088 0.000 0.749 206 L CB -0.322 41.780 42.059 0.072 0.000 0.901 206 L HN 0.301 nan 8.230 nan 0.000 0.433 207 C N -0.012 119.330 119.300 0.071 0.000 2.429 207 C HA -0.160 4.300 4.460 0.000 0.000 0.277 207 C C 2.769 177.800 174.990 0.067 0.000 1.262 207 C CA 0.785 59.842 59.018 0.064 0.000 1.733 207 C CB -0.694 27.076 27.740 0.051 0.000 2.010 207 C HN 0.421 nan 8.230 nan 0.000 0.483 208 K N 0.969 121.412 120.400 0.072 0.000 2.211 208 K HA -0.055 4.265 4.320 0.000 0.000 0.203 208 K C 1.984 178.634 176.600 0.083 0.000 1.050 208 K CA 1.357 57.688 56.287 0.073 0.000 0.945 208 K CB -0.215 32.332 32.500 0.079 0.000 0.732 208 K HN 0.482 nan 8.250 nan 0.000 0.451 209 A N 0.258 123.139 122.820 0.101 0.000 2.209 209 A HA 0.111 4.431 4.320 0.000 0.000 0.212 209 A C 1.427 179.074 177.584 0.105 0.000 1.158 209 A CA 1.078 53.185 52.037 0.116 0.000 0.742 209 A CB -0.318 18.772 19.000 0.150 0.000 0.790 209 A HN 0.426 nan 8.150 nan 0.000 0.472 210 G N -1.822 107.034 108.800 0.092 0.000 2.163 210 G HA2 -0.158 3.802 3.960 0.000 0.000 0.213 210 G HA3 -0.158 3.802 3.960 0.000 0.000 0.213 210 G C -0.046 174.924 174.900 0.117 0.000 0.991 210 G CA 0.030 45.180 45.100 0.084 0.000 0.653 210 G HN 0.404 nan 8.290 nan 0.000 0.518 211 L N 0.657 121.956 121.223 0.127 0.000 2.292 211 L HA 0.436 4.776 4.340 0.000 0.000 0.284 211 L C 0.614 177.533 176.870 0.081 0.000 1.065 211 L CA -0.987 53.931 54.840 0.131 0.000 0.806 211 L CB 1.248 43.385 42.059 0.130 0.000 1.175 211 L HN 0.054 nan 8.230 nan 0.000 0.431 212 N N 2.502 121.242 118.700 0.068 0.000 3.103 212 N HA 0.113 4.853 4.740 0.000 0.000 0.305 212 N C -0.733 174.787 175.510 0.017 0.000 1.232 212 N CA -0.057 53.016 53.050 0.038 0.000 1.190 212 N CB -0.020 38.485 38.487 0.031 0.000 1.461 212 N HN 0.273 nan 8.380 nan 0.000 0.538 213 V N 0.931 120.857 119.914 0.022 0.000 2.607 213 V HA 0.067 4.187 4.120 0.000 0.000 0.289 213 V C 0.493 176.590 176.094 0.006 0.000 1.053 213 V CA -0.832 61.471 62.300 0.006 0.000 0.996 213 V CB 1.352 33.188 31.823 0.021 0.000 0.995 213 V HN 0.364 nan 8.190 nan 0.000 0.476 214 D N 4.696 125.089 120.400 -0.013 0.000 2.344 214 D HA 0.084 4.724 4.640 0.000 0.000 0.253 214 D C 0.948 177.285 176.300 0.061 0.000 1.255 214 D CA -0.169 53.840 54.000 0.015 0.000 0.894 214 D CB 1.000 41.794 40.800 -0.010 0.000 1.067 214 D HN 0.336 nan 8.370 nan 0.000 0.492 215 M N 2.230 121.861 119.600 0.051 0.000 2.296 215 M HA -0.102 4.378 4.480 0.000 0.000 0.265 215 M C 1.768 178.103 176.300 0.058 0.000 1.064 215 M CA 1.049 56.380 55.300 0.052 0.000 1.109 215 M CB -1.023 31.600 32.600 0.038 0.000 1.396 215 M HN 0.463 nan 8.290 nan 0.000 0.430 216 T N -3.807 110.787 114.554 0.066 0.000 3.086 216 T HA 0.003 4.353 4.350 0.000 0.000 0.250 216 T C 0.400 175.140 174.700 0.068 0.000 1.074 216 T CA -0.415 61.717 62.100 0.053 0.000 0.988 216 T CB -0.575 68.318 68.868 0.042 0.000 0.988 216 T HN 0.184 nan 8.240 nan 0.000 0.530 217 Y N 3.601 123.886 120.300 -0.025 0.000 2.620 217 Y HA 0.346 4.896 4.550 0.000 0.000 0.330 217 Y C -0.254 175.616 175.900 -0.049 0.000 1.186 217 Y CA -0.786 57.290 58.100 -0.040 0.000 1.467 217 Y CB 0.451 38.886 38.460 -0.042 0.000 1.262 217 Y HN -0.106 nan 8.280 nan 0.000 0.550 218 K N 8.986 128.970 120.400 -0.693 0.000 2.293 218 K HA 0.349 4.670 4.320 0.000 0.000 0.267 218 K C -2.658 173.337 176.600 -1.009 0.000 1.010 218 K CA -2.192 53.736 56.287 -0.598 0.000 0.875 218 K CB 0.880 33.175 32.500 -0.341 0.000 1.106 218 K HN 0.513 nan 8.250 nan 0.000 0.450 219 P HA 0.102 nan 4.420 nan 0.000 0.274 219 P C 0.268 177.376 177.300 -0.321 0.000 1.237 219 P CA -0.268 62.535 63.100 -0.495 0.000 0.793 219 P CB 0.510 32.176 31.700 -0.057 0.000 0.977 220 Y N -0.111 120.181 120.300 -0.014 0.000 2.352 220 Y HA -0.002 4.548 4.550 0.000 0.000 0.292 220 Y C 1.251 177.148 175.900 -0.005 0.000 1.136 220 Y CA 0.886 58.983 58.100 -0.004 0.000 1.227 220 Y CB -0.144 38.328 38.460 0.020 0.000 0.991 220 Y HN -0.021 nan 8.280 nan 0.000 0.545 221 V N 0.920 120.925 119.914 0.151 0.000 2.531 221 V HA 0.200 4.320 4.120 0.000 0.000 0.301 221 V C -0.406 175.727 176.094 0.065 0.000 1.034 221 V CA -1.595 60.764 62.300 0.098 0.000 0.865 221 V CB 1.895 33.776 31.823 0.097 0.000 0.995 221 V HN 0.025 nan 8.190 nan 0.000 0.424 222 E N 3.286 123.513 120.200 0.047 0.000 2.313 222 E HA 0.320 4.670 4.350 0.000 0.000 0.276 222 E C -0.369 176.262 176.600 0.053 0.000 1.031 222 E CA -0.718 55.703 56.400 0.035 0.000 0.857 222 E CB 1.442 31.156 29.700 0.024 0.000 1.040 222 E HN 0.523 nan 8.360 nan 0.000 0.408 223 M N 3.308 122.938 119.600 0.050 0.000 2.238 223 M HA 0.040 4.520 4.480 0.000 0.000 0.347 223 M C -0.845 175.494 176.300 0.065 0.000 1.173 223 M CA 0.402 55.744 55.300 0.070 0.000 1.147 223 M CB 0.301 32.948 32.600 0.078 0.000 1.547 223 M HN 0.470 nan 8.290 nan 0.000 0.455 224 D N 2.440 122.884 120.400 0.074 0.000 2.579 224 D HA 0.613 5.253 4.640 0.000 0.000 0.257 224 D C -0.781 175.548 176.300 0.049 0.000 1.176 224 D CA -0.596 53.436 54.000 0.052 0.000 0.914 224 D CB 0.993 41.822 40.800 0.048 0.000 1.431 224 D HN 0.531 nan 8.370 nan 0.000 0.454 225 A N 0.012 122.843 122.820 0.019 0.000 2.275 225 A HA 0.295 4.615 4.320 0.000 0.000 0.212 225 A C 0.903 178.499 177.584 0.021 0.000 1.201 225 A CA -0.161 51.874 52.037 -0.003 0.000 0.843 225 A CB -0.442 18.534 19.000 -0.041 0.000 0.873 225 A HN 0.413 nan 8.150 nan 0.000 0.492 226 S N 0.445 116.170 115.700 0.042 0.000 2.565 226 S HA 0.547 5.018 4.470 0.000 0.000 0.276 226 S C 0.739 175.385 174.600 0.078 0.000 1.326 226 S CA -0.086 58.145 58.200 0.050 0.000 1.045 226 S CB 0.495 63.727 63.200 0.053 0.000 0.918 226 S HN 0.863 nan 8.310 nan 0.000 0.505 227 A N 3.234 126.104 122.820 0.084 0.000 2.455 227 A HA 0.453 4.774 4.320 0.000 0.000 0.244 227 A C 0.344 178.020 177.584 0.153 0.000 1.099 227 A CA 0.057 52.159 52.037 0.108 0.000 0.786 227 A CB -0.001 19.134 19.000 0.226 0.000 1.051 227 A HN 0.928 nan 8.150 nan 0.000 0.508 228 E N -1.093 119.205 120.200 0.164 0.000 2.430 228 E HA 0.517 4.867 4.350 0.000 0.000 0.279 228 E C -0.694 176.096 176.600 0.317 0.000 1.003 228 E CA -0.436 56.105 56.400 0.235 0.000 0.801 228 E CB 0.828 30.680 29.700 0.254 0.000 1.313 228 E HN 0.727 nan 8.360 nan 0.000 0.459 229 T N -1.501 113.223 114.554 0.283 0.000 2.828 229 T HA 0.140 4.490 4.350 0.000 0.000 0.290 229 T C 1.278 176.134 174.700 0.260 0.000 1.019 229 T CA -0.452 61.807 62.100 0.266 0.000 1.031 229 T CB 0.962 69.939 68.868 0.183 0.000 1.001 229 T HN 0.698 nan 8.240 nan 0.000 0.531 230 M N 0.447 120.099 119.600 0.086 0.000 2.108 230 M HA -0.161 4.319 4.480 0.000 0.000 0.261 230 M C 1.261 177.603 176.300 0.069 0.000 1.066 230 M CA 2.019 57.185 55.300 -0.223 0.000 1.107 230 M CB -0.510 31.999 32.600 -0.152 0.000 1.356 230 M HN 0.683 nan 8.290 nan 0.000 0.406 231 D N 0.311 120.794 120.400 0.138 0.000 2.144 231 D HA -0.163 4.477 4.640 0.000 0.000 0.199 231 D C 1.834 178.196 176.300 0.103 0.000 0.984 231 D CA 1.434 55.527 54.000 0.155 0.000 0.834 231 D CB -0.308 40.562 40.800 0.117 0.000 0.955 231 D HN 0.555 nan 8.370 nan 0.000 0.465 232 E N -0.397 119.868 120.200 0.108 0.000 2.072 232 E HA -0.145 4.205 4.350 0.000 0.000 0.191 232 E C 1.906 178.543 176.600 0.061 0.000 0.985 232 E CA 0.374 56.830 56.400 0.093 0.000 0.801 232 E CB -0.182 29.600 29.700 0.137 0.000 0.750 232 E HN 0.234 nan 8.360 nan 0.000 0.452 233 F N 1.032 120.933 119.950 -0.080 0.000 2.069 233 F HA -0.237 4.290 4.527 0.000 0.000 0.298 233 F C 1.819 177.409 175.800 -0.350 0.000 1.113 233 F CA 1.466 59.336 58.000 -0.217 0.000 1.214 233 F CB -0.487 38.271 39.000 -0.403 0.000 0.978 233 F HN -0.095 nan 8.300 nan 0.000 0.474 234 F N 0.883 120.438 119.950 -0.658 0.000 2.171 234 F HA -0.113 4.414 4.527 0.000 0.000 0.300 234 F C 2.417 177.791 175.800 -0.710 0.000 1.090 234 F CA 1.738 59.156 58.000 -0.970 0.000 1.293 234 F CB -1.042 37.396 39.000 -0.938 0.000 1.013 234 F HN -0.015 nan 8.300 nan 0.000 0.486 235 K N 1.381 121.654 120.400 -0.212 0.000 2.032 235 K HA -0.205 4.115 4.320 0.000 0.000 0.209 235 K C 2.150 178.647 176.600 -0.170 0.000 1.048 235 K CA 1.799 58.005 56.287 -0.136 0.000 0.927 235 K CB -0.304 32.171 32.500 -0.042 0.000 0.712 235 K HN 0.353 nan 8.250 nan 0.000 0.441 236 R N -1.056 119.336 120.500 -0.180 0.000 2.092 236 R HA 0.044 4.384 4.340 0.000 0.000 0.231 236 R C 2.322 178.497 176.300 -0.208 0.000 1.119 236 R CA 1.477 57.495 56.100 -0.136 0.000 0.970 236 R CB -1.092 29.180 30.300 -0.046 0.000 0.864 236 R HN 0.228 nan 8.270 nan 0.000 0.440 237 G N 1.274 109.852 108.800 -0.371 0.000 2.418 237 G HA2 -0.325 3.635 3.960 0.000 0.000 0.217 237 G HA3 -0.325 3.635 3.960 0.000 0.000 0.217 237 G C 1.361 176.047 174.900 -0.356 0.000 1.158 237 G CA 0.823 45.680 45.100 -0.404 0.000 0.771 237 G HN 0.526 nan 8.290 nan 0.000 0.545 238 E N -0.059 119.949 120.200 -0.321 0.000 2.051 238 E HA -0.107 4.243 4.350 0.000 0.000 0.192 238 E C 2.692 179.165 176.600 -0.211 0.000 0.991 238 E CA 1.073 57.337 56.400 -0.226 0.000 0.799 238 E CB -0.101 29.521 29.700 -0.130 0.000 0.748 238 E HN 0.235 nan 8.360 nan 0.000 0.449 239 V N 1.351 121.155 119.914 -0.183 0.000 2.252 239 V HA -0.329 3.791 4.120 0.000 0.000 0.249 239 V C 2.472 178.409 176.094 -0.261 0.000 1.056 239 V CA 2.091 64.289 62.300 -0.171 0.000 1.022 239 V CB -0.860 30.902 31.823 -0.101 0.000 0.641 239 V HN 0.461 nan 8.190 nan 0.000 0.445 240 A N -0.906 121.773 122.820 -0.235 0.000 1.877 240 A HA -0.217 4.103 4.320 0.000 0.000 0.216 240 A C 2.231 179.560 177.584 -0.424 0.000 1.186 240 A CA 2.246 54.131 52.037 -0.253 0.000 0.620 240 A CB -0.457 18.495 19.000 -0.080 0.000 0.822 240 A HN 0.501 nan 8.150 nan 0.000 0.443 241 M N -1.007 118.301 119.600 -0.487 0.000 2.099 241 M HA -0.196 4.284 4.480 0.000 0.000 0.262 241 M C 2.461 178.568 176.300 -0.322 0.000 1.067 241 M CA 1.599 56.531 55.300 -0.614 0.000 1.124 241 M CB -0.466 31.645 32.600 -0.816 0.000 1.353 241 M HN 0.474 nan 8.290 nan 0.000 0.410 242 Q N 0.036 119.657 119.800 -0.299 0.000 2.124 242 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 242 Q C 2.246 178.093 176.000 -0.255 0.000 0.977 242 Q CA 1.544 57.215 55.803 -0.220 0.000 0.850 242 Q CB -0.265 28.375 28.738 -0.163 0.000 0.901 242 Q HN 0.574 nan 8.270 nan 0.000 0.429 243 A N 1.224 123.780 122.820 -0.440 0.000 1.873 243 A HA -0.110 4.210 4.320 0.000 0.000 0.215 243 A C 2.331 179.611 177.584 -0.506 0.000 1.186 243 A CA 1.529 53.183 52.037 -0.638 0.000 0.616 243 A CB -0.825 17.359 19.000 -1.361 0.000 0.823 243 A HN 0.390 nan 8.150 nan 0.000 0.442 244 A N -0.472 122.056 122.820 -0.488 0.000 1.883 244 A HA -0.066 4.254 4.320 0.000 0.000 0.217 244 A C 2.261 179.815 177.584 -0.049 0.000 1.186 244 A CA 2.027 53.977 52.037 -0.145 0.000 0.624 244 A CB -1.087 17.679 19.000 -0.390 0.000 0.822 244 A HN 0.417 nan 8.150 nan 0.000 0.444 245 V N 0.586 120.463 119.914 -0.062 0.000 2.295 245 V HA -0.319 3.801 4.120 0.000 0.000 0.246 245 V C 2.205 178.319 176.094 0.033 0.000 1.049 245 V CA 2.409 64.695 62.300 -0.023 0.000 1.024 245 V CB -1.222 30.534 31.823 -0.112 0.000 0.648 245 V HN 0.669 nan 8.190 nan 0.000 0.447 246 N N 0.071 118.770 118.700 -0.002 0.000 2.120 246 N HA -0.185 4.555 4.740 0.000 0.000 0.188 246 N C 1.411 176.945 175.510 0.040 0.000 1.024 246 N CA 1.470 54.536 53.050 0.028 0.000 0.852 246 N CB -0.168 38.316 38.487 -0.005 0.000 1.003 246 N HN 0.464 nan 8.380 nan 0.000 0.424 247 D N -0.715 119.709 120.400 0.040 0.000 2.269 247 D HA -0.065 4.575 4.640 0.000 0.000 0.208 247 D C 1.728 178.057 176.300 0.048 0.000 0.963 247 D CA 1.041 55.092 54.000 0.084 0.000 0.864 247 D CB -0.258 40.657 40.800 0.192 0.000 0.936 247 D HN 0.418 nan 8.370 nan 0.000 0.505 248 T N -2.734 111.816 114.554 -0.006 0.000 3.086 248 T HA 0.117 4.467 4.350 0.000 0.000 0.250 248 T C 1.488 176.208 174.700 0.033 0.000 1.074 248 T CA -0.150 61.888 62.100 -0.102 0.000 0.988 248 T CB 0.514 69.151 68.868 -0.385 0.000 0.988 248 T HN 0.052 nan 8.240 nan 0.000 0.530 249 E N 1.619 121.862 120.200 0.071 0.000 2.110 249 E HA -0.173 4.177 4.350 0.000 0.000 0.193 249 E C 2.108 178.757 176.600 0.081 0.000 0.988 249 E CA 0.936 57.395 56.400 0.098 0.000 0.804 249 E CB -0.039 29.721 29.700 0.099 0.000 0.745 249 E HN 0.562 nan 8.360 nan 0.000 0.458 250 K N 0.825 121.267 120.400 0.070 0.000 2.002 250 K HA -0.207 4.113 4.320 0.000 0.000 0.209 250 K C 2.154 178.802 176.600 0.080 0.000 1.048 250 K CA 1.925 58.252 56.287 0.066 0.000 0.930 250 K CB -0.196 32.340 32.500 0.060 0.000 0.714 250 K HN 0.135 nan 8.250 nan 0.000 0.438 251 D N -0.941 119.522 120.400 0.105 0.000 2.117 251 D HA -0.152 4.488 4.640 0.000 0.000 0.197 251 D C 1.043 177.434 176.300 0.152 0.000 0.987 251 D CA 1.856 55.940 54.000 0.141 0.000 0.829 251 D CB 0.055 40.983 40.800 0.214 0.000 0.961 251 D HN 0.518 nan 8.370 nan 0.000 0.460 252 G N 0.131 109.034 108.800 0.172 0.000 2.143 252 G HA2 -0.188 3.772 3.960 0.000 0.000 0.249 252 G HA3 -0.188 3.772 3.960 0.000 0.000 0.249 252 G C 0.580 175.602 174.900 0.204 0.000 0.981 252 G CA 0.581 45.778 45.100 0.162 0.000 0.665 252 G HN 0.710 nan 8.290 nan 0.000 0.528 253 G N -0.488 108.495 108.800 0.305 0.000 2.572 253 G HA2 0.478 4.438 3.960 0.000 0.000 0.261 253 G HA3 0.478 4.438 3.960 0.000 0.000 0.261 253 G C 0.120 175.200 174.900 0.299 0.000 1.197 253 G CA -0.369 44.872 45.100 0.234 0.000 0.870 253 G HN 0.301 nan 8.290 nan 0.000 0.548 254 N N -1.057 117.784 118.700 0.235 0.000 2.525 254 N HA 0.337 5.077 4.740 0.000 0.000 0.271 254 N C -0.286 175.379 175.510 0.257 0.000 1.194 254 N CA -0.194 53.023 53.050 0.278 0.000 0.964 254 N CB 1.889 40.592 38.487 0.360 0.000 1.126 254 N HN 0.143 nan 8.380 nan 0.000 0.452 255 V N 1.927 121.948 119.914 0.178 0.000 2.628 255 V HA 0.546 4.666 4.120 0.000 0.000 0.306 255 V C 0.067 176.121 176.094 -0.067 0.000 1.045 255 V CA -0.838 61.496 62.300 0.057 0.000 0.905 255 V CB 2.111 33.851 31.823 -0.138 0.000 0.997 255 V HN 0.548 nan 8.190 nan 0.000 0.436 256 I N 3.067 123.554 120.570 -0.139 0.000 2.619 256 I HA 0.572 4.742 4.170 0.000 0.000 0.292 256 I C -1.714 174.230 176.117 -0.289 0.000 1.100 256 I CA -0.516 60.665 61.300 -0.197 0.000 1.043 256 I CB 1.913 39.824 38.000 -0.148 0.000 1.239 256 I HN 0.485 nan 8.210 nan 0.000 0.420 257 F N 7.664 127.651 119.950 0.061 0.000 2.385 257 F HA 0.504 5.031 4.527 0.000 0.000 0.360 257 F C 0.004 175.786 175.800 -0.029 0.000 1.122 257 F CA -0.609 57.418 58.000 0.045 0.000 1.090 257 F CB 1.121 40.124 39.000 0.005 0.000 1.150 257 F HN 0.135 nan 8.300 nan 0.000 0.472 258 I N 3.278 123.921 120.570 0.122 0.000 2.328 258 I HA 0.630 4.800 4.170 0.000 0.000 0.287 258 I C 0.516 176.631 176.117 -0.003 0.000 1.012 258 I CA 0.067 61.361 61.300 -0.011 0.000 1.195 258 I CB 1.007 38.949 38.000 -0.097 0.000 1.350 258 I HN 0.805 nan 8.210 nan 0.000 0.464 259 G N 5.269 114.043 108.800 -0.043 0.000 3.400 259 G HA2 0.397 4.357 3.960 0.000 0.000 0.167 259 G HA3 0.397 4.357 3.960 0.000 0.000 0.167 259 G C -0.535 174.210 174.900 -0.259 0.000 1.196 259 G CA -0.211 44.794 45.100 -0.158 0.000 1.174 259 G HN 0.451 nan 8.290 nan 0.000 0.681 260 H N -0.680 118.446 119.070 0.094 0.000 2.771 260 H HA 0.592 5.148 4.556 0.000 0.000 0.344 260 H C 1.536 176.855 175.328 -0.016 0.000 1.260 260 H CA -0.152 55.939 56.048 0.073 0.000 1.276 260 H CB 1.771 31.576 29.762 0.071 0.000 1.881 260 H HN 0.539 nan 8.280 nan 0.000 0.615 261 A N 0.790 123.660 122.820 0.083 0.000 1.917 261 A HA -0.206 4.114 4.320 0.000 0.000 0.219 261 A C 2.044 179.666 177.584 0.064 0.000 1.182 261 A CA 2.008 54.054 52.037 0.016 0.000 0.633 261 A CB -0.591 18.404 19.000 -0.007 0.000 0.819 261 A HN 0.516 nan 8.150 nan 0.000 0.448 262 I N -0.058 120.579 120.570 0.111 0.000 3.001 262 I HA -0.082 4.088 4.170 0.000 0.000 0.268 262 I C 2.046 178.255 176.117 0.152 0.000 1.267 262 I CA 1.551 62.941 61.300 0.151 0.000 1.472 262 I CB -0.594 37.521 38.000 0.191 0.000 1.089 262 I HN 0.284 nan 8.210 nan 0.000 0.468 263 T N 0.535 115.168 114.554 0.133 0.000 2.803 263 T HA -0.174 4.176 4.350 0.000 0.000 0.269 263 T C 1.794 176.533 174.700 0.065 0.000 1.052 263 T CA 1.559 63.713 62.100 0.089 0.000 1.136 263 T CB -0.247 68.680 68.868 0.098 0.000 0.864 263 T HN 0.211 nan 8.240 nan 0.000 0.467 264 L N 1.080 122.345 121.223 0.070 0.000 2.005 264 L HA -0.040 4.300 4.340 0.000 0.000 0.207 264 L C 2.365 179.266 176.870 0.052 0.000 1.072 264 L CA 1.623 56.499 54.840 0.060 0.000 0.744 264 L CB -0.645 41.443 42.059 0.049 0.000 0.895 264 L HN 0.077 nan 8.230 nan 0.000 0.433 265 D N -0.941 119.504 120.400 0.075 0.000 2.144 265 D HA -0.171 4.469 4.640 0.000 0.000 0.199 265 D C 2.312 178.682 176.300 0.117 0.000 0.984 265 D CA 0.839 54.892 54.000 0.088 0.000 0.834 265 D CB -0.029 40.850 40.800 0.132 0.000 0.955 265 D HN 0.390 nan 8.370 nan 0.000 0.465 266 Q N -0.307 119.568 119.800 0.125 0.000 2.096 266 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 266 Q C 2.212 178.204 176.000 -0.014 0.000 0.982 266 Q CA 0.983 56.830 55.803 0.074 0.000 0.850 266 Q CB -0.150 28.550 28.738 -0.063 0.000 0.901 266 Q HN 0.341 nan 8.270 nan 0.000 0.422 267 M N 0.321 119.887 119.600 -0.057 0.000 2.086 267 M HA -0.179 4.301 4.480 0.000 0.000 0.261 267 M C 2.013 178.239 176.300 -0.123 0.000 1.067 267 M CA 1.385 56.630 55.300 -0.092 0.000 1.116 267 M CB -0.003 32.615 32.600 0.030 0.000 1.348 267 M HN 0.087 nan 8.290 nan 0.000 0.407 268 V N 0.607 120.449 119.914 -0.120 0.000 2.287 268 V HA -0.221 3.899 4.120 0.000 0.000 0.248 268 V C 2.664 178.575 176.094 -0.306 0.000 1.053 268 V CA 2.165 64.299 62.300 -0.276 0.000 1.027 268 V CB -1.797 29.893 31.823 -0.222 0.000 0.646 268 V HN 0.739 nan 8.190 nan 0.000 0.447 269 G N -0.680 108.057 108.800 -0.106 0.000 2.402 269 G HA2 -0.161 3.799 3.960 0.000 0.000 0.216 269 G HA3 -0.161 3.799 3.960 0.000 0.000 0.216 269 G C 1.753 176.646 174.900 -0.012 0.000 1.162 269 G CA 1.013 46.057 45.100 -0.094 0.000 0.777 269 G HN 0.611 nan 8.290 nan 0.000 0.539 270 A N 0.212 123.045 122.820 0.022 0.000 1.898 270 A HA 0.152 4.473 4.320 0.000 0.000 0.216 270 A C 2.327 179.854 177.584 -0.094 0.000 1.181 270 A CA 1.298 53.316 52.037 -0.032 0.000 0.620 270 A CB -0.335 18.581 19.000 -0.140 0.000 0.819 270 A HN 0.286 nan 8.150 nan 0.000 0.442 271 L N -0.996 120.123 121.223 -0.173 0.000 2.131 271 L HA -0.038 4.302 4.340 0.000 0.000 0.206 271 L C 2.255 179.154 176.870 0.047 0.000 1.087 271 L CA 1.785 56.481 54.840 -0.240 0.000 0.767 271 L CB -1.056 40.697 42.059 -0.510 0.000 0.917 271 L HN 0.537 nan 8.230 nan 0.000 0.441 272 H N -0.796 118.273 119.070 -0.001 0.000 2.352 272 H HA -0.136 4.420 4.556 0.000 0.000 0.299 272 H C 2.039 177.374 175.328 0.012 0.000 1.097 272 H CA 1.022 57.085 56.048 0.024 0.000 1.311 272 H CB 0.117 29.861 29.762 -0.029 0.000 1.377 272 H HN 0.213 nan 8.280 nan 0.000 0.504 273 R N 0.459 121.021 120.500 0.103 0.000 2.328 273 R HA -0.048 4.292 4.340 0.000 0.000 0.207 273 R C 1.770 178.104 176.300 0.056 0.000 1.056 273 R CA 0.356 56.482 56.100 0.042 0.000 1.016 273 R CB 0.074 30.378 30.300 0.007 0.000 0.872 273 R HN 0.351 nan 8.270 nan 0.000 0.471 274 L N 0.168 121.451 121.223 0.099 0.000 2.492 274 L HA 0.006 4.346 4.340 0.000 0.000 0.223 274 L C 0.752 177.711 176.870 0.148 0.000 1.132 274 L CA 0.456 55.376 54.840 0.133 0.000 0.850 274 L CB -0.063 42.121 42.059 0.208 0.000 0.966 274 L HN 0.081 nan 8.230 nan 0.000 0.454 275 R N 0.186 120.772 120.500 0.144 0.000 2.615 275 R HA 0.041 4.381 4.340 0.000 0.000 0.270 275 R C 0.257 176.577 176.300 0.033 0.000 1.081 275 R CA -0.375 55.776 56.100 0.085 0.000 1.154 275 R CB 0.588 30.932 30.300 0.074 0.000 1.063 275 R HN -0.008 nan 8.270 nan 0.000 0.519 276 D N 0.539 120.944 120.400 0.008 0.000 2.367 276 D HA -0.068 4.572 4.640 0.000 0.000 0.207 276 D C 0.375 176.664 176.300 -0.019 0.000 1.034 276 D CA 0.768 54.765 54.000 -0.006 0.000 0.861 276 D CB 0.268 41.062 40.800 -0.010 0.000 0.943 276 D HN 0.549 nan 8.370 nan 0.000 0.515 277 D N -0.502 119.882 120.400 -0.027 0.000 2.395 277 D HA 0.015 4.655 4.640 0.000 0.000 0.213 277 D C 0.532 176.799 176.300 -0.055 0.000 1.110 277 D CA -0.049 53.927 54.000 -0.040 0.000 0.835 277 D CB -0.100 40.673 40.800 -0.044 0.000 0.965 277 D HN 0.053 nan 8.370 nan 0.000 0.505 278 M N 0.963 120.530 119.600 -0.055 0.000 2.325 278 M HA 0.274 4.754 4.480 0.000 0.000 0.305 278 M C 0.134 176.397 176.300 -0.062 0.000 1.047 278 M CA -0.176 55.077 55.300 -0.079 0.000 0.981 278 M CB 1.418 33.949 32.600 -0.115 0.000 1.307 278 M HN -0.147 nan 8.290 nan 0.000 0.418 279 E N 0.044 120.210 120.200 -0.056 0.000 2.442 279 E HA -0.064 4.286 4.350 0.000 0.000 0.195 279 E C 0.207 176.770 176.600 -0.061 0.000 1.030 279 E CA 0.519 56.889 56.400 -0.050 0.000 0.869 279 E CB 0.414 30.091 29.700 -0.039 0.000 0.857 279 E HN 0.569 nan 8.360 nan 0.000 0.505 280 D N 0.357 120.715 120.400 -0.071 0.000 2.325 280 D HA 0.010 4.650 4.640 0.000 0.000 0.225 280 D C -0.439 175.805 176.300 -0.094 0.000 1.096 280 D CA 0.049 54.004 54.000 -0.075 0.000 0.844 280 D CB 0.432 41.190 40.800 -0.071 0.000 0.925 280 D HN -0.123 nan 8.370 nan 0.000 0.513 281 V N 1.259 121.109 119.914 -0.107 0.000 2.617 281 V HA -0.071 4.049 4.120 0.000 0.000 0.304 281 V C 0.845 176.846 176.094 -0.155 0.000 1.040 281 V CA -0.252 61.970 62.300 -0.129 0.000 1.149 281 V CB 0.358 32.100 31.823 -0.135 0.000 0.914 281 V HN 0.141 nan 8.190 nan 0.000 0.487 282 Q N 5.453 125.159 119.800 -0.156 0.000 2.300 282 Q HA 0.158 4.498 4.340 0.000 0.000 0.280 282 Q C -2.214 173.621 176.000 -0.274 0.000 1.033 282 Q CA -1.086 54.616 55.803 -0.169 0.000 0.903 282 Q CB 0.593 29.252 28.738 -0.133 0.000 1.195 282 Q HN 0.600 nan 8.270 nan 0.000 0.386 283 P HA -0.051 nan 4.420 nan 0.000 0.269 283 P C -1.301 175.786 177.300 -0.355 0.000 1.209 283 P CA 0.165 63.095 63.100 -0.283 0.000 0.776 283 P CB 0.298 31.910 31.700 -0.147 0.000 0.876 284 Y N 0.836 120.878 120.300 -0.430 0.000 2.597 284 Y HA 0.143 4.693 4.550 0.000 0.000 0.336 284 Y C 1.044 176.579 175.900 -0.609 0.000 1.216 284 Y CA 0.807 58.427 58.100 -0.800 0.000 1.463 284 Y CB 0.168 37.584 38.460 -1.741 0.000 1.303 284 Y HN 0.367 nan 8.280 nan 0.000 0.576 285 E N 2.697 122.744 120.200 -0.255 0.000 2.278 285 E HA 0.258 4.608 4.350 0.000 0.000 0.272 285 E C -0.118 176.597 176.600 0.192 0.000 0.890 285 E CA -0.605 55.792 56.400 -0.005 0.000 0.770 285 E CB 1.710 31.405 29.700 -0.008 0.000 1.212 285 E HN 0.434 nan 8.360 nan 0.000 0.415 286 I N 1.517 122.265 120.570 0.297 0.000 2.286 286 I HA -0.108 4.062 4.170 0.000 0.000 0.248 286 I C 1.532 177.714 176.117 0.109 0.000 1.115 286 I CA 1.652 63.081 61.300 0.214 0.000 1.392 286 I CB -0.590 37.412 38.000 0.004 0.000 1.065 286 I HN 0.783 nan 8.210 nan 0.000 0.418 287 G N -0.279 108.563 108.800 0.070 0.000 3.609 287 G HA2 0.033 3.993 3.960 0.000 0.000 0.280 287 G HA3 0.033 3.993 3.960 0.000 0.000 0.280 287 G C 1.500 176.417 174.900 0.029 0.000 1.155 287 G CA -0.352 44.770 45.100 0.037 0.000 0.876 287 G HN 0.233 nan 8.290 nan 0.000 0.535 288 R N 0.041 120.565 120.500 0.039 0.000 2.105 288 R HA -0.024 4.316 4.340 0.000 0.000 0.239 288 R C 0.050 176.360 176.300 0.016 0.000 1.135 288 R CA 0.982 57.094 56.100 0.021 0.000 0.967 288 R CB 0.017 30.329 30.300 0.020 0.000 0.861 288 R HN 0.253 nan 8.270 nan 0.000 0.442 289 N N -0.047 118.666 118.700 0.022 0.000 2.335 289 N HA 0.059 4.799 4.740 0.000 0.000 0.304 289 N C 0.109 175.623 175.510 0.008 0.000 1.135 289 N CA -0.385 52.673 53.050 0.012 0.000 0.817 289 N CB 1.932 40.428 38.487 0.014 0.000 1.294 289 N HN -0.019 nan 8.380 nan 0.000 0.497 290 L N 1.166 122.389 121.223 0.001 0.000 2.179 290 L HA 0.266 4.606 4.340 0.000 0.000 0.208 290 L C 0.004 176.868 176.870 -0.009 0.000 1.096 290 L CA 1.507 56.344 54.840 -0.004 0.000 0.779 290 L CB 0.004 42.060 42.059 -0.006 0.000 0.922 290 L HN 0.435 nan 8.230 nan 0.000 0.443 291 L N -0.290 120.926 121.223 -0.011 0.000 2.333 291 L HA 0.388 4.728 4.340 0.000 0.000 0.269 291 L C 0.074 176.929 176.870 -0.025 0.000 1.010 291 L CA -0.923 53.903 54.840 -0.022 0.000 0.818 291 L CB 1.488 43.531 42.059 -0.027 0.000 1.306 291 L HN -0.187 nan 8.230 nan 0.000 0.430 292 K N 1.041 121.416 120.400 -0.042 0.000 2.295 292 K HA 0.259 4.579 4.320 0.000 0.000 0.270 292 K C -0.263 176.296 176.600 -0.068 0.000 1.011 292 K CA -0.511 55.745 56.287 -0.051 0.000 0.953 292 K CB 1.363 33.819 32.500 -0.074 0.000 0.956 292 K HN 0.460 nan 8.250 nan 0.000 0.477 293 V N 0.577 120.457 119.914 -0.056 0.000 3.032 293 V HA 0.085 4.205 4.120 0.000 0.000 0.307 293 V C -2.173 173.853 176.094 -0.114 0.000 1.097 293 V CA -1.379 60.885 62.300 -0.061 0.000 1.191 293 V CB -0.254 31.548 31.823 -0.035 0.000 0.964 293 V HN 0.618 nan 8.190 nan 0.000 0.494 294 P HA 0.224 nan 4.420 nan 0.000 0.273 294 P C -0.870 176.364 177.300 -0.109 0.000 1.250 294 P CA -0.168 62.852 63.100 -0.133 0.000 0.793 294 P CB 0.052 31.722 31.700 -0.050 0.000 1.011 295 Y N -0.707 119.565 120.300 -0.047 0.000 2.712 295 Y HA -0.020 4.530 4.550 -0.000 0.000 0.333 295 Y C 1.482 177.341 175.900 -0.069 0.000 1.225 295 Y CA 0.179 58.237 58.100 -0.070 0.000 1.499 295 Y CB -0.741 37.718 38.460 -0.002 0.000 1.288 295 Y HN 0.480 nan 8.280 nan 0.000 0.575 296 C N 1.691 121.035 119.300 0.073 0.000 4.331 296 C HA -0.159 4.301 4.460 0.000 0.000 0.293 296 C C 1.077 176.056 174.990 -0.018 0.000 1.436 296 C CA -0.201 58.818 59.018 0.002 0.000 1.993 296 C CB -2.580 25.166 27.740 0.010 0.000 1.266 296 C HN 1.024 nan 8.230 nan 0.000 0.795 297 A N -0.319 122.487 122.820 -0.023 0.000 2.540 297 A HA 0.470 4.790 4.320 0.000 0.000 0.239 297 A C -0.370 177.199 177.584 -0.026 0.000 1.061 297 A CA 0.454 52.478 52.037 -0.022 0.000 0.758 297 A CB 0.203 19.188 19.000 -0.025 0.000 0.991 297 A HN 1.282 nan 8.150 nan 0.000 0.502 298 L N 2.767 123.981 121.223 -0.013 0.000 2.356 298 L HA 0.745 5.085 4.340 0.000 0.000 0.277 298 L C 0.275 177.179 176.870 0.057 0.000 0.996 298 L CA 0.193 55.029 54.840 -0.006 0.000 0.822 298 L CB 1.731 43.756 42.059 -0.056 0.000 1.256 298 L HN 0.743 nan 8.230 nan 0.000 0.413 299 G N 3.355 112.215 108.800 0.100 0.000 2.420 299 G HA2 0.814 4.774 3.960 0.000 0.000 0.331 299 G HA3 0.814 4.774 3.960 0.000 0.000 0.331 299 G C -1.557 173.485 174.900 0.236 0.000 1.168 299 G CA -0.226 44.955 45.100 0.135 0.000 0.936 299 G HN 0.978 nan 8.290 nan 0.000 0.479 300 A N 1.486 124.447 122.820 0.235 0.000 2.449 300 A HA 0.846 5.166 4.320 0.000 0.000 0.302 300 A C -0.513 177.181 177.584 0.184 0.000 1.048 300 A CA -0.619 51.588 52.037 0.283 0.000 0.708 300 A CB 1.505 20.806 19.000 0.501 0.000 1.274 300 A HN 0.643 nan 8.150 nan 0.000 0.410 301 M N 1.551 121.213 119.600 0.103 0.000 2.518 301 M HA 0.546 5.026 4.480 0.000 0.000 0.300 301 M C -0.360 176.028 176.300 0.146 0.000 1.175 301 M CA -0.425 54.953 55.300 0.129 0.000 0.890 301 M CB 2.641 35.292 32.600 0.084 0.000 1.710 301 M HN 0.726 nan 8.290 nan 0.000 0.453 302 R N 0.444 121.004 120.500 0.100 0.000 2.686 302 R HA 0.877 5.217 4.340 0.000 0.000 0.286 302 R C -0.690 175.571 176.300 -0.066 0.000 0.969 302 R CA -0.408 55.628 56.100 -0.107 0.000 0.898 302 R CB 2.535 32.525 30.300 -0.517 0.000 1.183 302 R HN 0.990 nan 8.270 nan 0.000 0.456 303 G N 1.718 110.280 108.800 -0.396 0.000 2.427 303 G HA2 0.123 4.083 3.960 0.000 0.000 0.306 303 G HA3 0.123 4.083 3.960 0.000 0.000 0.306 303 G C -1.583 172.696 174.900 -1.034 0.000 1.280 303 G CA -0.836 43.708 45.100 -0.927 0.000 0.837 303 G HN 0.448 nan 8.290 nan 0.000 0.482 304 K N 0.477 120.268 120.400 -1.015 0.000 2.107 304 K HA 0.579 4.899 4.320 0.000 0.000 0.251 304 K C -2.368 173.916 176.600 -0.527 0.000 1.012 304 K CA -1.203 54.465 56.287 -1.032 0.000 0.920 304 K CB 1.324 33.344 32.500 -0.800 0.000 1.033 304 K HN 0.341 nan 8.250 nan 0.000 0.478 305 P HA 0.072 nan 4.420 nan 0.000 0.276 305 P C -1.122 175.964 177.300 -0.357 0.000 1.244 305 P CA -0.468 62.402 63.100 -0.384 0.000 0.801 305 P CB 0.335 31.934 31.700 -0.169 0.000 1.006 306 W N 1.081 122.383 121.300 0.004 0.000 2.388 306 W HA 0.241 4.901 4.660 0.000 0.000 0.308 306 W C 0.149 176.714 176.519 0.077 0.000 1.263 306 W CA -0.074 57.282 57.345 0.018 0.000 1.286 306 W CB 0.624 30.103 29.460 0.031 0.000 1.294 306 W HN 0.166 nan 8.180 nan 0.000 0.493 307 D N 1.742 122.308 120.400 0.277 0.000 2.738 307 D HA 0.257 4.897 4.640 0.000 0.000 0.237 307 D C -0.846 175.558 176.300 0.174 0.000 1.123 307 D CA -0.670 53.459 54.000 0.216 0.000 0.856 307 D CB 2.729 43.587 40.800 0.096 0.000 1.552 307 D HN -0.097 nan 8.370 nan 0.000 0.480 308 V N 2.039 122.057 119.914 0.172 0.000 2.479 308 V HA 0.277 4.397 4.120 0.000 0.000 0.281 308 V C 0.609 176.772 176.094 0.116 0.000 1.031 308 V CA -0.058 62.313 62.300 0.118 0.000 1.038 308 V CB 0.700 32.584 31.823 0.101 0.000 0.981 308 V HN 0.388 nan 8.190 nan 0.000 0.478 309 V N 2.171 122.169 119.914 0.139 0.000 3.102 309 V HA 0.693 4.813 4.120 0.000 0.000 0.312 309 V C 0.059 176.275 176.094 0.204 0.000 1.135 309 V CA -0.852 61.539 62.300 0.151 0.000 1.022 309 V CB 2.021 33.922 31.823 0.130 0.000 1.056 309 V HN 0.691 nan 8.190 nan 0.000 0.436 310 S N 2.898 118.712 115.700 0.190 0.000 2.544 310 S HA 0.320 4.790 4.470 0.000 0.000 0.290 310 S C -1.987 172.783 174.600 0.284 0.000 1.276 310 S CA -0.271 58.044 58.200 0.191 0.000 1.075 310 S CB -0.115 63.176 63.200 0.151 0.000 0.849 310 S HN 0.799 nan 8.310 nan 0.000 0.494 311 P HA 0.129 nan 4.420 nan 0.000 0.269 311 P C -1.825 175.525 177.300 0.083 0.000 1.217 311 P CA -1.102 62.113 63.100 0.192 0.000 0.783 311 P CB 0.071 31.832 31.700 0.102 0.000 0.898 312 P HA -0.009 nan 4.420 nan 0.000 0.233 312 P C -0.054 177.195 177.300 -0.086 0.000 1.167 312 P CA 0.685 63.718 63.100 -0.111 0.000 0.770 312 P CB -0.112 31.369 31.700 -0.365 0.000 0.837 313 C N -1.603 117.636 119.300 -0.102 0.000 2.848 313 C HA 0.850 5.310 4.460 0.000 0.000 0.317 313 C C -2.689 172.274 174.990 -0.045 0.000 1.260 313 C CA -2.667 56.303 59.018 -0.080 0.000 1.656 313 C CB 1.585 29.253 27.740 -0.119 0.000 2.174 313 C HN -0.004 nan 8.230 nan 0.000 0.479 314 P HA 0.488 nan 4.420 nan 0.000 0.274 314 P C -2.245 175.043 177.300 -0.020 0.000 1.246 314 P CA -0.486 62.604 63.100 -0.016 0.000 0.795 314 P CB -0.306 31.386 31.700 -0.013 0.000 1.006 315 P HA 0.273 nan 4.420 nan 0.000 0.307 315 P C -0.631 176.664 177.300 -0.007 0.000 1.306 315 P CA -0.235 62.861 63.100 -0.006 0.000 0.742 315 P CB 0.434 32.138 31.700 0.005 0.000 1.349 316 S N -1.460 114.241 115.700 0.000 0.000 2.541 316 S HA 0.711 5.181 4.470 0.000 0.000 0.271 316 S C -1.400 173.213 174.600 0.022 0.000 1.133 316 S CA -0.763 57.440 58.200 0.006 0.000 0.876 316 S CB 0.494 63.693 63.200 -0.002 0.000 1.105 316 S HN 0.488 nan 8.310 nan 0.000 0.470 317 I N 4.202 124.789 120.570 0.030 0.000 2.752 317 I HA 0.560 4.730 4.170 0.000 0.000 0.295 317 I C -1.821 174.328 176.117 0.052 0.000 1.219 317 I CA -0.536 60.788 61.300 0.039 0.000 1.030 317 I CB 1.819 39.836 38.000 0.029 0.000 1.259 317 I HN 0.899 nan 8.210 nan 0.000 0.423 318 N N 4.338 123.077 118.700 0.065 0.000 2.284 318 N HA 0.441 5.181 4.740 0.000 0.000 0.289 318 N C -1.354 174.192 175.510 0.060 0.000 1.179 318 N CA -0.563 52.529 53.050 0.070 0.000 0.774 318 N CB 2.107 40.651 38.487 0.096 0.000 1.548 318 N HN 0.566 nan 8.380 nan 0.000 0.473 319 S N 0.117 115.846 115.700 0.050 0.000 2.730 319 S HA 0.543 5.013 4.470 0.000 0.000 0.284 319 S C 0.416 175.039 174.600 0.038 0.000 1.153 319 S CA -0.517 57.706 58.200 0.039 0.000 0.995 319 S CB 0.793 64.009 63.200 0.028 0.000 1.058 319 S HN 0.808 nan 8.310 nan 0.000 0.552 320 S N 0.009 115.726 115.700 0.028 0.000 2.681 320 S HA 0.718 5.188 4.470 0.000 0.000 0.270 320 S C -0.193 174.414 174.600 0.011 0.000 1.209 320 S CA -0.602 57.609 58.200 0.019 0.000 0.988 320 S CB 1.005 64.213 63.200 0.013 0.000 1.006 320 S HN 1.076 nan 8.310 nan 0.000 0.558 321 S N -0.367 115.334 115.700 0.003 0.000 2.592 321 S HA 0.608 5.078 4.470 0.000 0.000 0.275 321 S C -0.065 174.536 174.600 0.003 0.000 1.169 321 S CA -0.376 57.827 58.200 0.005 0.000 0.958 321 S CB 0.595 63.798 63.200 0.006 0.000 1.095 321 S HN 1.248 nan 8.310 nan 0.000 0.471 322 G N 2.218 111.027 108.800 0.016 0.000 2.543 322 G HA2 0.532 4.492 3.960 0.000 0.000 0.290 322 G HA3 0.532 4.492 3.960 0.000 0.000 0.290 322 G C -0.601 174.334 174.900 0.058 0.000 1.310 322 G CA -0.691 44.423 45.100 0.023 0.000 1.025 322 G HN 0.753 nan 8.290 nan 0.000 0.502 323 R N -0.808 119.733 120.500 0.069 0.000 2.297 323 R HA 0.342 4.682 4.340 0.000 0.000 0.308 323 R C -0.940 175.467 176.300 0.178 0.000 1.029 323 R CA -0.598 55.568 56.100 0.111 0.000 0.929 323 R CB 0.577 30.925 30.300 0.080 0.000 1.046 323 R HN 0.340 nan 8.270 nan 0.000 0.461 324 F N 3.110 123.089 119.950 0.048 0.000 2.396 324 F HA 0.186 4.713 4.527 0.000 0.000 0.343 324 F C -0.235 175.609 175.800 0.073 0.000 1.104 324 F CA -0.808 57.225 58.000 0.056 0.000 1.161 324 F CB 1.033 40.074 39.000 0.069 0.000 1.146 324 F HN 0.410 nan 8.300 nan 0.000 0.522 325 D N 7.291 127.317 120.400 -0.623 0.000 2.441 325 D HA 0.075 4.715 4.640 0.000 0.000 0.231 325 D C 1.030 176.660 176.300 -1.117 0.000 1.073 325 D CA -0.572 53.047 54.000 -0.635 0.000 0.850 325 D CB 0.329 40.892 40.800 -0.395 0.000 1.062 325 D HN 0.697 nan 8.370 nan 0.000 0.524 326 W N 4.531 125.270 121.300 -0.936 0.000 2.387 326 W HA -0.128 4.532 4.660 0.000 0.000 0.272 326 W C 0.778 177.109 176.519 -0.314 0.000 1.224 326 W CA 0.027 56.969 57.345 -0.671 0.000 1.210 326 W CB -0.594 28.747 29.460 -0.197 0.000 1.125 326 W HN 0.326 nan 8.180 nan 0.000 0.572 327 R N 1.624 121.415 120.500 -1.181 0.000 2.241 327 R HA -0.125 4.215 4.340 0.000 0.000 0.224 327 R C 2.344 178.392 176.300 -0.420 0.000 1.101 327 R CA 1.996 57.504 56.100 -0.987 0.000 0.995 327 R CB -0.756 28.945 30.300 -0.997 0.000 0.870 327 R HN 0.503 nan 8.270 nan 0.000 0.463 328 I N -1.934 118.445 120.570 -0.319 0.000 2.916 328 I HA -0.140 4.030 4.170 0.000 0.000 0.267 328 I C 1.400 177.512 176.117 -0.008 0.000 1.263 328 I CA 1.284 62.510 61.300 -0.124 0.000 1.471 328 I CB -0.190 37.778 38.000 -0.053 0.000 1.089 328 I HN 0.044 nan 8.210 nan 0.000 0.468 329 L N 1.147 122.394 121.223 0.041 0.000 2.465 329 L HA 0.102 4.442 4.340 0.000 0.000 0.224 329 L C 1.322 178.244 176.870 0.087 0.000 1.145 329 L CA 0.141 55.060 54.840 0.133 0.000 0.834 329 L CB -0.447 41.761 42.059 0.249 0.000 0.944 329 L HN 0.454 nan 8.230 nan 0.000 0.451 330 I N 0.000 120.587 120.570 0.028 0.000 2.984 330 I HA 0.000 4.170 4.170 0.000 0.000 0.288 330 I CA 0.000 61.311 61.300 0.018 0.000 1.566 330 I CB 0.000 37.989 38.000 -0.019 0.000 1.214 330 I HN 0.000 nan 8.210 nan 0.000 0.494