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_A 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 0.000 176.178 176.300 -0.204 0.000 0.893 72 R CA 0.000 55.966 56.100 -0.223 0.000 0.921 72 R CB 0.000 30.126 30.300 -0.290 0.000 0.687 73 R N 0.608 120.977 120.500 -0.219 0.000 2.854 73 R HA 0.516 4.854 4.340 -0.004 0.000 0.271 73 R C -1.441 174.803 176.300 -0.094 0.000 0.994 73 R CA -0.538 55.527 56.100 -0.058 0.000 0.945 73 R CB 1.238 31.586 30.300 0.081 0.000 1.194 73 R HN 0.455 nan 8.270 nan 0.000 0.476 74 W N 2.157 123.453 121.300 -0.007 0.000 2.469 74 W HA 0.533 5.192 4.660 -0.002 0.000 0.320 74 W C -0.823 175.480 176.519 -0.359 0.000 1.086 74 W CA -0.555 56.631 57.345 -0.265 0.000 1.211 74 W CB 1.864 30.996 29.460 -0.546 0.000 1.298 74 W HN 0.070 nan 8.180 nan 0.000 0.525 75 V N 4.219 124.011 119.914 -0.202 0.000 2.531 75 V HA 0.473 4.591 4.120 -0.004 0.000 0.301 75 V C -0.764 175.110 176.094 -0.366 0.000 1.034 75 V CA -0.989 61.131 62.300 -0.301 0.000 0.865 75 V CB 0.890 32.526 31.823 -0.312 0.000 0.995 75 V HN 0.267 nan 8.190 nan 0.000 0.424 76 F N 2.243 122.200 119.950 0.012 0.000 2.556 76 F HA 0.893 5.418 4.527 -0.003 0.000 0.327 76 F C 0.390 176.193 175.800 0.005 0.000 1.059 76 F CA -0.869 57.134 58.000 0.005 0.000 0.953 76 F CB 2.106 41.061 39.000 -0.074 0.000 1.227 76 F HN 0.549 nan 8.300 nan 0.000 0.478 77 A N 2.303 125.269 122.820 0.243 0.000 2.398 77 A HA 0.806 5.124 4.320 -0.004 0.000 0.301 77 A C -2.170 175.451 177.584 0.062 0.000 1.041 77 A CA -0.595 51.544 52.037 0.171 0.000 0.711 77 A CB 1.516 20.617 19.000 0.168 0.000 1.240 77 A HN 0.701 nan 8.150 nan 0.000 0.420 78 L N 1.868 123.088 121.223 -0.005 0.000 2.409 78 L HA 0.585 4.923 4.340 -0.004 0.000 0.272 78 L C 0.057 176.882 176.870 -0.075 0.000 0.980 78 L CA -0.334 54.458 54.840 -0.081 0.000 0.826 78 L CB 1.706 43.640 42.059 -0.209 0.000 1.268 78 L HN 0.844 nan 8.230 nan 0.000 0.407 79 R N 2.089 122.537 120.500 -0.086 0.000 2.594 79 R HA 0.243 4.581 4.340 -0.004 0.000 0.272 79 R C -0.429 175.763 176.300 -0.179 0.000 1.074 79 R CA -0.300 55.703 56.100 -0.163 0.000 1.105 79 R CB 0.420 30.598 30.300 -0.203 0.000 1.008 79 R HN 0.891 nan 8.270 nan 0.000 0.472 80 H N 0.580 119.634 119.070 -0.027 0.000 2.822 80 H HA 0.246 4.800 4.556 -0.003 0.000 0.373 80 H C 0.569 175.899 175.328 0.003 0.000 1.223 80 H CA -0.064 55.951 56.048 -0.055 0.000 1.436 80 H CB 0.188 29.907 29.762 -0.071 0.000 1.439 80 H HN 0.697 nan 8.280 nan 0.000 0.618 81 G N -0.521 108.327 108.800 0.080 0.000 2.535 81 G HA2 0.120 4.078 3.960 -0.004 0.000 0.282 81 G HA3 0.120 4.078 3.960 -0.004 0.000 0.282 81 G C -0.599 174.087 174.900 -0.356 0.000 1.350 81 G CA -0.681 44.373 45.100 -0.076 0.000 1.039 81 G HN 0.915 nan 8.290 nan 0.000 0.509 82 E N -0.325 119.408 120.200 -0.778 0.000 2.529 82 E HA 0.040 4.388 4.350 -0.004 0.000 0.259 82 E C 0.110 176.417 176.600 -0.487 0.000 0.966 82 E CA 0.212 55.886 56.400 -1.210 0.000 0.937 82 E CB 0.336 29.689 29.700 -0.579 0.000 0.923 82 E HN 0.239 nan 8.360 nan 0.000 0.468 83 R N 3.042 123.350 120.500 -0.319 0.000 2.349 83 R HA 0.127 4.465 4.340 -0.004 0.000 0.299 83 R C 1.202 177.476 176.300 -0.042 0.000 1.027 83 R CA -0.669 55.379 56.100 -0.088 0.000 0.958 83 R CB 1.280 31.605 30.300 0.041 0.000 1.047 83 R HN 0.450 nan 8.270 nan 0.000 0.468 84 V N 2.325 122.174 119.914 -0.108 0.000 2.287 84 V HA -0.294 3.824 4.120 -0.004 0.000 0.248 84 V C 1.876 177.924 176.094 -0.076 0.000 1.053 84 V CA 2.373 64.553 62.300 -0.200 0.000 1.027 84 V CB -0.491 30.846 31.823 -0.810 0.000 0.646 84 V HN 0.896 nan 8.190 nan 0.000 0.447 85 D N 0.089 120.484 120.400 -0.008 0.000 2.263 85 D HA -0.175 4.463 4.640 -0.004 0.000 0.208 85 D C 1.762 178.176 176.300 0.189 0.000 0.971 85 D CA 1.290 55.410 54.000 0.200 0.000 0.867 85 D CB -0.390 40.588 40.800 0.298 0.000 0.929 85 D HN 0.466 nan 8.370 nan 0.000 0.492 86 L N -0.360 120.952 121.223 0.149 0.000 2.529 86 L HA 0.115 4.453 4.340 -0.004 0.000 0.223 86 L C 1.813 178.743 176.870 0.100 0.000 1.113 86 L CA 0.633 55.561 54.840 0.147 0.000 0.861 86 L CB 0.017 42.197 42.059 0.202 0.000 1.012 86 L HN 0.007 nan 8.230 nan 0.000 0.461 87 T N -1.544 113.044 114.554 0.057 0.000 3.031 87 T HA 0.080 4.428 4.350 -0.004 0.000 0.254 87 T C 0.111 174.617 174.700 -0.323 0.000 1.060 87 T CA 0.665 62.682 62.100 -0.138 0.000 1.135 87 T CB 0.054 68.786 68.868 -0.226 0.000 0.896 87 T HN -0.001 nan 8.240 nan 0.000 0.472 88 Y N -0.263 120.053 120.300 0.025 0.000 2.650 88 Y HA 0.672 5.220 4.550 -0.004 0.000 0.331 88 Y C 1.221 177.198 175.900 0.129 0.000 1.082 88 Y CA -1.221 56.920 58.100 0.068 0.000 1.171 88 Y CB 0.646 39.154 38.460 0.079 0.000 1.326 88 Y HN 0.021 nan 8.280 nan 0.000 0.513 89 G N 0.109 109.101 108.800 0.320 0.000 3.372 89 G HA2 0.193 4.151 3.960 -0.004 0.000 0.178 89 G HA3 0.193 4.151 3.960 -0.004 0.000 0.178 89 G C -2.064 173.019 174.900 0.305 0.000 1.817 89 G CA -0.633 44.610 45.100 0.239 0.000 0.996 89 G HN 0.468 nan 8.290 nan 0.000 0.559 90 P HA 0.067 nan 4.420 nan 0.000 0.230 90 P C 0.775 178.194 177.300 0.197 0.000 1.791 90 P CA -0.435 62.765 63.100 0.167 0.000 1.020 90 P CB -0.509 31.255 31.700 0.107 0.000 1.977 91 W N 1.214 122.600 121.300 0.144 0.000 2.402 91 W HA -0.099 4.559 4.660 -0.004 0.000 0.286 91 W C 0.614 177.265 176.519 0.219 0.000 1.221 91 W CA 0.226 57.655 57.345 0.141 0.000 1.257 91 W CB -1.573 27.900 29.460 0.021 0.000 1.120 91 W HN -0.126 nan 8.180 nan 0.000 0.551 92 V N 3.565 123.057 119.914 -0.704 0.000 2.244 92 V HA -0.221 3.897 4.120 -0.004 0.000 0.244 92 V C 0.133 176.204 176.094 -0.039 0.000 1.042 92 V CA 2.711 64.687 62.300 -0.540 0.000 1.006 92 V CB -2.175 29.202 31.823 -0.743 0.000 0.641 92 V HN -0.069 nan 8.190 nan 0.000 0.446 93 P HA -0.173 nan 4.420 nan 0.000 0.221 93 P C 1.379 178.744 177.300 0.108 0.000 1.150 93 P CA 1.682 64.805 63.100 0.039 0.000 0.800 93 P CB -0.078 31.633 31.700 0.019 0.000 0.787 94 H N -0.549 118.557 119.070 0.060 0.000 2.357 94 H HA -0.038 4.516 4.556 -0.004 0.000 0.301 94 H C 1.579 176.947 175.328 0.066 0.000 1.082 94 H CA 1.972 58.065 56.048 0.076 0.000 1.342 94 H CB -0.512 29.315 29.762 0.108 0.000 1.389 94 H HN 0.034 nan 8.280 nan 0.000 0.511 95 C N -0.347 119.027 119.300 0.124 0.000 2.590 95 C HA 0.186 4.644 4.460 -0.004 0.000 0.272 95 C C 0.297 175.210 174.990 -0.128 0.000 1.338 95 C CA -0.407 58.597 59.018 -0.023 0.000 1.746 95 C CB -0.890 26.942 27.740 0.153 0.000 2.020 95 C HN 0.279 nan 8.230 nan 0.000 0.531 96 F N 2.298 122.235 119.950 -0.022 0.000 2.424 96 F HA 0.297 4.822 4.527 -0.004 0.000 0.356 96 F C 0.417 176.189 175.800 -0.047 0.000 1.110 96 F CA 0.126 58.121 58.000 -0.009 0.000 1.161 96 F CB 0.391 39.389 39.000 -0.004 0.000 1.115 96 F HN 0.204 nan 8.300 nan 0.000 0.507 97 E N 3.563 123.804 120.200 0.067 0.000 2.182 97 E HA 0.199 4.547 4.350 -0.004 0.000 0.258 97 E C -0.607 176.028 176.600 0.058 0.000 0.879 97 E CA -0.827 55.589 56.400 0.026 0.000 0.754 97 E CB 0.940 30.613 29.700 -0.046 0.000 1.162 97 E HN 0.470 nan 8.360 nan 0.000 0.419 98 N N 3.604 122.344 118.700 0.066 0.000 2.705 98 N HA -0.197 4.541 4.740 -0.004 0.000 0.255 98 N C -0.641 174.936 175.510 0.110 0.000 1.008 98 N CA 1.062 54.151 53.050 0.066 0.000 0.742 98 N CB -0.737 37.772 38.487 0.037 0.000 0.906 98 N HN 0.786 nan 8.380 nan 0.000 0.541 99 D N -2.634 117.874 120.400 0.180 0.000 3.006 99 D HA -0.159 4.479 4.640 -0.004 0.000 0.208 99 D C -0.438 176.112 176.300 0.417 0.000 1.116 99 D CA 1.762 55.923 54.000 0.269 0.000 0.998 99 D CB -1.124 39.760 40.800 0.140 0.000 1.124 99 D HN 0.468 nan 8.370 nan 0.000 0.413 100 T N 0.798 115.517 114.554 0.274 0.000 2.758 100 T HA 0.279 4.627 4.350 -0.004 0.000 0.285 100 T C -0.154 174.453 174.700 -0.154 0.000 0.981 100 T CA -0.543 61.625 62.100 0.114 0.000 0.965 100 T CB 1.099 69.989 68.868 0.036 0.000 0.927 100 T HN 0.047 nan 8.240 nan 0.000 0.448 101 Y N 4.411 124.341 120.300 -0.617 0.000 2.544 101 Y HA 0.386 4.934 4.550 -0.003 0.000 0.330 101 Y C -0.608 175.029 175.900 -0.438 0.000 1.136 101 Y CA -0.298 57.198 58.100 -1.005 0.000 1.417 101 Y CB 0.313 38.190 38.460 -0.972 0.000 1.229 101 Y HN 0.356 nan 8.280 nan 0.000 0.532 102 V N 8.224 127.543 119.914 -0.991 0.000 2.448 102 V HA 0.362 4.479 4.120 -0.004 0.000 0.295 102 V C -0.149 175.312 176.094 -1.056 0.000 1.025 102 V CA -1.208 60.626 62.300 -0.776 0.000 0.859 102 V CB 1.469 33.047 31.823 -0.409 0.000 0.988 102 V HN 0.741 nan 8.190 nan 0.000 0.431 103 R N 3.912 123.919 120.500 -0.822 0.000 2.351 103 R HA 0.209 4.547 4.340 -0.004 0.000 0.318 103 R C 0.508 176.669 176.300 -0.232 0.000 1.055 103 R CA 0.092 55.903 56.100 -0.483 0.000 0.968 103 R CB 0.360 30.546 30.300 -0.190 0.000 0.974 103 R HN 0.666 nan 8.270 nan 0.000 0.439 104 K N 2.507 122.835 120.400 -0.119 0.000 2.387 104 K HA 0.094 4.412 4.320 -0.004 0.000 0.203 104 K C -0.760 175.887 176.600 0.078 0.000 1.030 104 K CA -0.005 56.287 56.287 0.008 0.000 1.099 104 K CB 0.558 33.124 32.500 0.110 0.000 0.863 104 K HN 0.579 nan 8.250 nan 0.000 0.529 105 D N -0.609 119.825 120.400 0.057 0.000 2.736 105 D HA 0.190 4.828 4.640 -0.004 0.000 0.223 105 D C 0.582 176.932 176.300 0.084 0.000 1.231 105 D CA -0.504 53.566 54.000 0.117 0.000 0.818 105 D CB 1.525 42.464 40.800 0.232 0.000 1.587 105 D HN -0.214 nan 8.370 nan 0.000 0.463 106 L N 2.021 123.297 121.223 0.088 0.000 2.275 106 L HA 0.027 4.365 4.340 -0.004 0.000 0.215 106 L C 1.568 178.472 176.870 0.056 0.000 1.119 106 L CA 0.669 55.539 54.840 0.050 0.000 0.790 106 L CB -0.321 41.758 42.059 0.033 0.000 0.919 106 L HN 0.435 nan 8.230 nan 0.000 0.443 107 N N -0.197 118.574 118.700 0.118 0.000 2.336 107 N HA 0.106 4.844 4.740 -0.004 0.000 0.189 107 N C 0.227 175.816 175.510 0.132 0.000 1.113 107 N CA 0.097 53.228 53.050 0.135 0.000 0.858 107 N CB 0.180 38.768 38.487 0.169 0.000 0.970 107 N HN 0.156 nan 8.380 nan 0.000 0.471 108 L N 0.823 122.079 121.223 0.054 0.000 2.421 108 L HA 0.444 4.782 4.340 -0.004 0.000 0.263 108 L C -1.864 175.002 176.870 -0.005 0.000 1.122 108 L CA -2.108 52.694 54.840 -0.062 0.000 0.804 108 L CB 0.665 42.667 42.059 -0.095 0.000 1.150 108 L HN -0.020 nan 8.230 nan 0.000 0.457 109 P HA -0.016 nan 4.420 nan 0.000 0.266 109 P C 0.643 177.982 177.300 0.065 0.000 1.193 109 P CA 0.122 63.195 63.100 -0.046 0.000 0.770 109 P CB 0.503 32.111 31.700 -0.153 0.000 0.836 110 L N 1.288 122.508 121.223 -0.005 0.000 2.083 110 L HA -0.106 4.232 4.340 -0.004 0.000 0.209 110 L C 1.259 178.207 176.870 0.130 0.000 1.083 110 L CA 1.627 56.485 54.840 0.030 0.000 0.752 110 L CB -0.555 41.477 42.059 -0.046 0.000 0.899 110 L HN 0.522 nan 8.230 nan 0.000 0.433 111 K N -0.977 119.471 120.400 0.080 0.000 2.555 111 K HA 0.547 4.864 4.320 -0.004 0.000 0.279 111 K C -1.454 175.074 176.600 -0.121 0.000 0.986 111 K CA -0.834 55.508 56.287 0.091 0.000 0.880 111 K CB 1.687 34.221 32.500 0.057 0.000 1.474 111 K HN -0.167 nan 8.250 nan 0.000 0.433 112 L N 1.797 122.899 121.223 -0.202 0.000 2.333 112 L HA 0.574 4.912 4.340 -0.004 0.000 0.280 112 L C 0.034 176.936 176.870 0.053 0.000 1.004 112 L CA -1.099 53.589 54.840 -0.254 0.000 0.820 112 L CB 1.881 43.567 42.059 -0.622 0.000 1.247 112 L HN 0.940 nan 8.230 nan 0.000 0.416 113 A N 1.556 124.474 122.820 0.164 0.000 2.425 113 A HA 0.127 4.445 4.320 -0.004 0.000 0.242 113 A C -0.182 177.588 177.584 0.309 0.000 1.077 113 A CA -0.072 52.099 52.037 0.224 0.000 0.781 113 A CB -0.080 19.043 19.000 0.206 0.000 1.020 113 A HN 0.806 nan 8.150 nan 0.000 0.494 114 H N 0.979 120.152 119.070 0.173 0.000 2.897 114 H HA 0.393 4.947 4.556 -0.003 0.000 0.347 114 H C 0.450 175.847 175.328 0.116 0.000 1.068 114 H CA 1.204 57.344 56.048 0.154 0.000 1.426 114 H CB 0.337 30.160 29.762 0.101 0.000 1.410 114 H HN 0.708 nan 8.280 nan 0.000 0.597 115 R N 3.120 123.232 120.500 -0.647 0.000 2.740 115 R HA 0.647 4.985 4.340 -0.004 0.000 0.273 115 R C 0.092 175.989 176.300 -0.672 0.000 0.998 115 R CA -0.560 55.192 56.100 -0.580 0.000 0.900 115 R CB 1.219 31.280 30.300 -0.398 0.000 1.223 115 R HN 0.540 nan 8.270 nan 0.000 0.466 116 A N 1.503 124.090 122.820 -0.389 0.000 1.940 116 A HA -0.086 4.232 4.320 -0.004 0.000 0.219 116 A C 1.845 179.331 177.584 -0.165 0.000 1.176 116 A CA 1.847 53.763 52.037 -0.201 0.000 0.631 116 A CB -1.009 17.935 19.000 -0.093 0.000 0.814 116 A HN 0.902 nan 8.150 nan 0.000 0.446 117 G N -1.654 107.023 108.800 -0.205 0.000 2.920 117 G HA2 0.397 4.355 3.960 -0.004 0.000 0.208 117 G HA3 0.397 4.355 3.960 -0.004 0.000 0.208 117 G C 1.138 175.928 174.900 -0.184 0.000 1.159 117 G CA 0.656 45.648 45.100 -0.180 0.000 0.784 117 G HN 1.426 nan 8.290 nan 0.000 0.535 118 G N 1.372 110.058 108.800 -0.190 0.000 2.581 118 G HA2 -0.419 3.539 3.960 -0.004 0.000 0.291 118 G HA3 -0.419 3.539 3.960 -0.004 0.000 0.291 118 G C 1.330 176.146 174.900 -0.141 0.000 1.277 118 G CA 1.021 46.053 45.100 -0.112 0.000 0.959 118 G HN 0.807 nan 8.290 nan 0.000 0.554 119 K N 0.326 120.568 120.400 -0.264 0.000 2.147 119 K HA 0.070 4.388 4.320 -0.004 0.000 0.205 119 K C 2.509 178.934 176.600 -0.292 0.000 1.049 119 K CA 2.093 58.091 56.287 -0.482 0.000 0.936 119 K CB -0.737 30.991 32.500 -1.288 0.000 0.722 119 K HN 0.945 nan 8.250 nan 0.000 0.446 120 G N 1.193 109.850 108.800 -0.238 0.000 2.422 120 G HA2 -0.195 3.763 3.960 -0.004 0.000 0.218 120 G HA3 -0.195 3.763 3.960 -0.004 0.000 0.218 120 G C 1.612 176.424 174.900 -0.148 0.000 1.146 120 G CA 0.749 45.745 45.100 -0.174 0.000 0.769 120 G HN 0.486 nan 8.290 nan 0.000 0.547 121 G N -0.178 108.508 108.800 -0.190 0.000 2.422 121 G HA2 -0.178 3.780 3.960 -0.004 0.000 0.218 121 G HA3 -0.178 3.780 3.960 -0.004 0.000 0.218 121 G C 1.581 176.362 174.900 -0.198 0.000 1.146 121 G CA 0.813 45.770 45.100 -0.238 0.000 0.769 121 G HN 0.429 nan 8.290 nan 0.000 0.547 122 Y N 0.468 120.746 120.300 -0.037 0.000 2.373 122 Y HA 0.003 4.551 4.550 -0.004 0.000 0.293 122 Y C 2.945 178.914 175.900 0.114 0.000 1.129 122 Y CA 0.295 58.446 58.100 0.085 0.000 1.226 122 Y CB -0.400 38.137 38.460 0.128 0.000 1.000 122 Y HN 0.039 nan 8.280 nan 0.000 0.549 123 V N 0.207 120.170 119.914 0.082 0.000 2.287 123 V HA -0.325 3.793 4.120 -0.004 0.000 0.248 123 V C 2.012 178.171 176.094 0.109 0.000 1.053 123 V CA 2.108 64.440 62.300 0.053 0.000 1.027 123 V CB -0.493 31.293 31.823 -0.062 0.000 0.646 123 V HN 0.339 nan 8.190 nan 0.000 0.447 124 K N -0.490 119.934 120.400 0.041 0.000 2.296 124 K HA -0.047 4.271 4.320 -0.004 0.000 0.200 124 K C 0.427 177.066 176.600 0.065 0.000 1.048 124 K CA 1.010 57.310 56.287 0.021 0.000 0.966 124 K CB 0.078 32.541 32.500 -0.063 0.000 0.754 124 K HN 0.380 nan 8.250 nan 0.000 0.466 125 D N 0.632 121.099 120.400 0.111 0.000 2.517 125 D HA 0.022 4.660 4.640 -0.004 0.000 0.263 125 D C -1.229 175.224 176.300 0.255 0.000 1.233 125 D CA -0.209 53.879 54.000 0.147 0.000 0.849 125 D CB 0.716 41.552 40.800 0.060 0.000 1.261 125 D HN -0.194 nan 8.370 nan 0.000 0.516 126 T N 2.050 116.765 114.554 0.267 0.000 2.946 126 T HA 0.237 4.584 4.350 -0.004 0.000 0.311 126 T C -2.255 172.572 174.700 0.211 0.000 1.063 126 T CA -0.830 61.450 62.100 0.300 0.000 1.139 126 T CB 0.602 69.586 68.868 0.194 0.000 0.994 126 T HN 0.164 nan 8.240 nan 0.000 0.547 127 P HA 0.262 nan 4.420 nan 0.000 0.274 127 P C -0.287 177.009 177.300 -0.007 0.000 1.256 127 P CA -0.520 62.639 63.100 0.098 0.000 0.795 127 P CB 0.399 32.102 31.700 0.005 0.000 1.038 128 L N 0.184 121.421 121.223 0.023 0.000 2.452 128 L HA 0.217 4.554 4.340 -0.004 0.000 0.267 128 L C 1.373 178.290 176.870 0.079 0.000 1.188 128 L CA -0.291 54.546 54.840 -0.006 0.000 0.821 128 L CB -0.066 41.933 42.059 -0.099 0.000 1.102 128 L HN 0.469 nan 8.230 nan 0.000 0.470 129 T N -1.352 113.227 114.554 0.042 0.000 2.726 129 T HA 0.144 4.492 4.350 -0.004 0.000 0.294 129 T C 1.353 176.176 174.700 0.206 0.000 1.013 129 T CA -0.702 61.451 62.100 0.087 0.000 0.996 129 T CB 0.786 69.702 68.868 0.080 0.000 1.016 129 T HN 0.445 nan 8.240 nan 0.000 0.529 130 R N -0.152 120.434 120.500 0.143 0.000 2.103 130 R HA -0.067 4.271 4.340 -0.004 0.000 0.242 130 R C 2.187 178.608 176.300 0.202 0.000 1.142 130 R CA 0.919 57.100 56.100 0.134 0.000 0.960 130 R CB -1.608 28.711 30.300 0.031 0.000 0.858 130 R HN 0.626 nan 8.270 nan 0.000 0.439 131 L N 0.596 121.906 121.223 0.146 0.000 2.083 131 L HA -0.020 4.317 4.340 -0.004 0.000 0.209 131 L C 2.103 179.094 176.870 0.201 0.000 1.083 131 L CA 2.199 57.143 54.840 0.174 0.000 0.752 131 L CB -1.213 40.906 42.059 0.100 0.000 0.899 131 L HN 0.226 nan 8.230 nan 0.000 0.433 132 G N -1.300 107.568 108.800 0.113 0.000 2.418 132 G HA2 -0.320 3.638 3.960 -0.004 0.000 0.217 132 G HA3 -0.320 3.638 3.960 -0.004 0.000 0.217 132 G C 1.288 176.229 174.900 0.069 0.000 1.158 132 G CA 0.840 45.947 45.100 0.010 0.000 0.771 132 G HN 0.530 nan 8.290 nan 0.000 0.545 133 W N -0.111 121.216 121.300 0.045 0.000 2.335 133 W HA -0.014 4.644 4.660 -0.003 0.000 0.311 133 W C 2.226 178.812 176.519 0.112 0.000 1.213 133 W CA 0.879 58.266 57.345 0.070 0.000 1.274 133 W CB -0.700 28.801 29.460 0.069 0.000 1.148 133 W HN 0.165 nan 8.180 nan 0.000 0.498 134 F N 1.152 121.240 119.950 0.230 0.000 2.134 134 F HA -0.244 4.281 4.527 -0.003 0.000 0.299 134 F C 2.316 178.163 175.800 0.079 0.000 1.097 134 F CA 2.079 60.155 58.000 0.127 0.000 1.264 134 F CB -0.830 38.222 39.000 0.088 0.000 1.001 134 F HN -0.069 nan 8.300 nan 0.000 0.479 135 Q N -0.022 119.815 119.800 0.061 0.000 2.096 135 Q HA -0.223 4.115 4.340 -0.004 0.000 0.204 135 Q C 2.462 178.415 176.000 -0.079 0.000 0.982 135 Q CA 1.805 57.577 55.803 -0.053 0.000 0.850 135 Q CB -0.589 28.165 28.738 0.026 0.000 0.901 135 Q HN 0.525 nan 8.270 nan 0.000 0.422 136 A N 0.834 123.635 122.820 -0.031 0.000 1.898 136 A HA -0.238 4.080 4.320 -0.004 0.000 0.216 136 A C 1.970 179.556 177.584 0.003 0.000 1.181 136 A CA 1.413 53.446 52.037 -0.006 0.000 0.620 136 A CB -0.423 18.549 19.000 -0.047 0.000 0.819 136 A HN 0.340 nan 8.150 nan 0.000 0.442 137 Q N -0.344 119.436 119.800 -0.034 0.000 2.084 137 Q HA -0.100 4.238 4.340 -0.004 0.000 0.202 137 Q C 2.033 177.916 176.000 -0.195 0.000 0.978 137 Q CA 1.473 57.226 55.803 -0.084 0.000 0.844 137 Q CB -0.360 28.363 28.738 -0.025 0.000 0.898 137 Q HN 0.673 nan 8.270 nan 0.000 0.426 138 L N -0.173 120.864 121.223 -0.310 0.000 2.083 138 L HA -0.198 4.140 4.340 -0.004 0.000 0.209 138 L C 2.296 179.059 176.870 -0.178 0.000 1.083 138 L CA 0.758 55.413 54.840 -0.308 0.000 0.752 138 L CB -0.456 41.366 42.059 -0.394 0.000 0.899 138 L HN 0.127 nan 8.230 nan 0.000 0.433 139 V N 0.058 119.908 119.914 -0.108 0.000 2.295 139 V HA -0.207 3.911 4.120 -0.004 0.000 0.246 139 V C 2.646 178.701 176.094 -0.064 0.000 1.049 139 V CA 2.034 64.313 62.300 -0.035 0.000 1.024 139 V CB -1.351 30.505 31.823 0.055 0.000 0.648 139 V HN 0.560 nan 8.190 nan 0.000 0.447 140 G N -0.776 107.925 108.800 -0.165 0.000 2.440 140 G HA2 -0.313 3.645 3.960 -0.004 0.000 0.218 140 G HA3 -0.313 3.645 3.960 -0.004 0.000 0.218 140 G C 1.548 176.212 174.900 -0.393 0.000 1.154 140 G CA 1.010 45.724 45.100 -0.642 0.000 0.767 140 G HN 0.565 nan 8.290 nan 0.000 0.552 141 E N 0.292 120.339 120.200 -0.256 0.000 2.085 141 E HA -0.082 4.266 4.350 -0.004 0.000 0.194 141 E C 2.671 179.172 176.600 -0.165 0.000 0.994 141 E CA 1.068 57.356 56.400 -0.187 0.000 0.801 141 E CB -0.494 29.114 29.700 -0.152 0.000 0.743 141 E HN 0.348 nan 8.360 nan 0.000 0.453 142 G N 0.844 109.548 108.800 -0.161 0.000 2.408 142 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.217 142 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.217 142 G C 1.518 176.322 174.900 -0.160 0.000 1.150 142 G CA 0.766 45.783 45.100 -0.138 0.000 0.776 142 G HN 0.229 nan 8.290 nan 0.000 0.542 143 M N -0.144 119.333 119.600 -0.205 0.000 2.086 143 M HA 0.047 4.524 4.480 -0.004 0.000 0.261 143 M C 2.572 178.760 176.300 -0.186 0.000 1.067 143 M CA 1.646 56.804 55.300 -0.237 0.000 1.116 143 M CB -0.084 32.353 32.600 -0.272 0.000 1.348 143 M HN 0.253 nan 8.290 nan 0.000 0.407 144 R N -0.046 120.341 120.500 -0.189 0.000 2.091 144 R HA -0.173 4.164 4.340 -0.004 0.000 0.238 144 R C 1.935 178.177 176.300 -0.097 0.000 1.136 144 R CA 2.116 58.132 56.100 -0.140 0.000 0.959 144 R CB -0.267 29.945 30.300 -0.148 0.000 0.856 144 R HN 0.392 nan 8.270 nan 0.000 0.437 145 M N -0.185 119.358 119.600 -0.095 0.000 2.213 145 M HA -0.071 4.407 4.480 -0.004 0.000 0.263 145 M C 2.050 178.319 176.300 -0.051 0.000 1.062 145 M CA 1.651 56.912 55.300 -0.065 0.000 1.105 145 M CB 0.050 32.612 32.600 -0.063 0.000 1.385 145 M HN 0.306 nan 8.290 nan 0.000 0.417 146 A N -0.268 122.511 122.820 -0.068 0.000 2.238 146 A HA 0.378 4.696 4.320 -0.004 0.000 0.208 146 A C 1.625 179.197 177.584 -0.020 0.000 1.177 146 A CA 0.665 52.674 52.037 -0.047 0.000 0.804 146 A CB -0.882 18.069 19.000 -0.082 0.000 0.823 146 A HN 0.639 nan 8.150 nan 0.000 0.482 147 G N -1.249 107.534 108.800 -0.028 0.000 2.160 147 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.251 147 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.251 147 G C 0.087 174.995 174.900 0.012 0.000 1.008 147 G CA 0.302 45.401 45.100 -0.002 0.000 0.724 147 G HN 0.820 nan 8.290 nan 0.000 0.514 148 V N 1.659 121.554 119.914 -0.033 0.000 2.407 148 V HA 0.643 4.761 4.120 -0.004 0.000 0.278 148 V C 0.916 177.003 176.094 -0.012 0.000 1.037 148 V CA 0.007 62.294 62.300 -0.022 0.000 0.900 148 V CB 1.479 33.198 31.823 -0.174 0.000 0.983 148 V HN 0.793 nan 8.190 nan 0.000 0.459 149 S N 5.455 121.187 115.700 0.053 0.000 2.693 149 S HA 0.853 5.321 4.470 -0.004 0.000 0.276 149 S C -0.710 173.949 174.600 0.099 0.000 1.192 149 S CA -0.684 57.541 58.200 0.041 0.000 0.994 149 S CB 1.713 64.937 63.200 0.041 0.000 1.012 149 S HN 0.387 nan 8.310 nan 0.000 0.550 150 I N 0.454 121.067 120.570 0.071 0.000 2.619 150 I HA 0.491 4.659 4.170 -0.004 0.000 0.292 150 I C 0.520 176.632 176.117 -0.007 0.000 1.100 150 I CA -0.260 61.108 61.300 0.113 0.000 1.043 150 I CB 2.368 40.508 38.000 0.235 0.000 1.239 150 I HN 0.908 nan 8.210 nan 0.000 0.420 151 K N 2.431 122.766 120.400 -0.109 0.000 2.424 151 K HA 0.315 4.633 4.320 -0.004 0.000 0.198 151 K C -0.396 175.922 176.600 -0.470 0.000 1.190 151 K CA 0.180 56.248 56.287 -0.366 0.000 0.935 151 K CB 0.427 32.559 32.500 -0.613 0.000 1.087 151 K HN 0.684 nan 8.250 nan 0.000 0.524 152 H N 0.111 119.184 119.070 0.007 0.000 2.708 152 H HA 0.358 4.912 4.556 -0.003 0.000 0.320 152 H C -1.577 173.655 175.328 -0.159 0.000 0.991 152 H CA -0.845 55.153 56.048 -0.084 0.000 1.243 152 H CB 1.950 31.767 29.762 0.092 0.000 1.446 152 H HN -0.195 nan 8.280 nan 0.000 0.502 153 V N 4.628 124.373 119.914 -0.281 0.000 2.407 153 V HA 0.265 4.383 4.120 -0.004 0.000 0.291 153 V C -0.995 174.827 176.094 -0.453 0.000 1.018 153 V CA -0.817 61.348 62.300 -0.225 0.000 0.842 153 V CB 0.376 32.135 31.823 -0.107 0.000 0.996 153 V HN 0.667 nan 8.190 nan 0.000 0.426 154 Y N 2.652 122.911 120.300 -0.068 0.000 2.364 154 Y HA 0.814 5.362 4.550 -0.004 0.000 0.340 154 Y C 0.321 176.246 175.900 0.042 0.000 0.975 154 Y CA -0.670 57.431 58.100 0.002 0.000 1.089 154 Y CB 2.212 40.798 38.460 0.210 0.000 1.192 154 Y HN 0.706 nan 8.280 nan 0.000 0.454 155 A N 1.617 124.516 122.820 0.133 0.000 2.414 155 A HA 0.618 4.936 4.320 -0.004 0.000 0.306 155 A C -0.298 177.339 177.584 0.088 0.000 1.054 155 A CA -0.854 51.229 52.037 0.076 0.000 0.724 155 A CB 1.351 20.349 19.000 -0.003 0.000 1.267 155 A HN 0.668 nan 8.150 nan 0.000 0.418 156 S N 2.318 118.068 115.700 0.084 0.000 2.563 156 S HA 0.210 4.678 4.470 -0.004 0.000 0.284 156 S C -1.126 173.494 174.600 0.032 0.000 1.331 156 S CA -0.223 58.055 58.200 0.129 0.000 1.047 156 S CB 0.433 63.745 63.200 0.187 0.000 0.859 156 S HN 0.519 nan 8.310 nan 0.000 0.514 157 P HA 0.135 nan 4.420 nan 0.000 0.237 157 P C 0.171 177.303 177.300 -0.279 0.000 1.178 157 P CA 0.258 63.120 63.100 -0.396 0.000 0.766 157 P CB -0.437 30.683 31.700 -0.967 0.000 0.876 158 A N 0.587 123.458 122.820 0.085 0.000 2.540 158 A HA 0.016 4.334 4.320 -0.004 0.000 0.239 158 A C 1.355 179.041 177.584 0.170 0.000 1.061 158 A CA -0.294 51.953 52.037 0.351 0.000 0.758 158 A CB -0.270 19.051 19.000 0.534 0.000 0.991 158 A HN 0.119 nan 8.150 nan 0.000 0.502 159 L N 3.157 124.493 121.223 0.189 0.000 2.079 159 L HA -0.213 4.125 4.340 -0.004 0.000 0.210 159 L C 2.691 179.591 176.870 0.049 0.000 1.081 159 L CA 2.627 57.541 54.840 0.124 0.000 0.752 159 L CB -0.565 41.599 42.059 0.174 0.000 0.896 159 L HN 0.893 nan 8.230 nan 0.000 0.433 160 R N -1.443 119.067 120.500 0.017 0.000 2.127 160 R HA -0.153 4.185 4.340 -0.004 0.000 0.238 160 R C 2.096 178.334 176.300 -0.104 0.000 1.134 160 R CA 1.744 57.788 56.100 -0.094 0.000 0.975 160 R CB -1.714 28.449 30.300 -0.229 0.000 0.865 160 R HN 0.444 nan 8.270 nan 0.000 0.447 161 C N 0.700 119.960 119.300 -0.066 0.000 2.486 161 C HA 0.085 4.543 4.460 -0.004 0.000 0.279 161 C C 2.818 177.757 174.990 -0.085 0.000 1.302 161 C CA 0.064 59.039 59.018 -0.072 0.000 1.720 161 C CB -0.394 27.289 27.740 -0.095 0.000 2.030 161 C HN 0.335 nan 8.230 nan 0.000 0.490 162 V N 1.426 121.304 119.914 -0.059 0.000 2.343 162 V HA -0.225 3.893 4.120 -0.004 0.000 0.247 162 V C 2.360 178.375 176.094 -0.131 0.000 1.051 162 V CA 1.978 64.242 62.300 -0.060 0.000 1.036 162 V CB -0.835 30.981 31.823 -0.012 0.000 0.654 162 V HN 0.608 nan 8.190 nan 0.000 0.451 163 E N 0.001 120.079 120.200 -0.204 0.000 2.106 163 E HA -0.162 4.186 4.350 -0.004 0.000 0.192 163 E C 2.296 178.445 176.600 -0.752 0.000 0.984 163 E CA 1.651 57.731 56.400 -0.533 0.000 0.806 163 E CB -0.277 29.098 29.700 -0.542 0.000 0.750 163 E HN 0.593 nan 8.360 nan 0.000 0.458 164 T N 1.046 115.338 114.554 -0.437 0.000 2.746 164 T HA -0.157 4.191 4.350 -0.004 0.000 0.267 164 T C 2.028 176.613 174.700 -0.191 0.000 1.039 164 T CA 1.183 63.093 62.100 -0.317 0.000 1.142 164 T CB -0.200 68.570 68.868 -0.164 0.000 0.866 164 T HN 0.245 nan 8.240 nan 0.000 0.444 165 A N 1.234 123.967 122.820 -0.146 0.000 1.902 165 A HA -0.179 4.139 4.320 -0.004 0.000 0.217 165 A C 2.295 179.890 177.584 0.019 0.000 1.181 165 A CA 1.951 53.963 52.037 -0.041 0.000 0.623 165 A CB -0.737 18.232 19.000 -0.051 0.000 0.818 165 A HN 0.416 nan 8.150 nan 0.000 0.443 166 Q N -0.184 119.573 119.800 -0.071 0.000 2.046 166 Q HA -0.017 4.321 4.340 -0.004 0.000 0.200 166 Q C 1.996 178.043 176.000 0.077 0.000 0.975 166 Q CA 2.155 57.973 55.803 0.024 0.000 0.836 166 Q CB -1.060 27.744 28.738 0.110 0.000 0.896 166 Q HN 0.494 nan 8.270 nan 0.000 0.428 167 G N -0.279 108.473 108.800 -0.079 0.000 2.440 167 G HA2 -0.297 3.660 3.960 -0.004 0.000 0.218 167 G HA3 -0.297 3.660 3.960 -0.004 0.000 0.218 167 G C 1.321 176.269 174.900 0.081 0.000 1.154 167 G CA 0.806 45.971 45.100 0.107 0.000 0.767 167 G HN 0.469 nan 8.290 nan 0.000 0.552 168 F N 1.281 121.175 119.950 -0.092 0.000 2.069 168 F HA -0.024 4.501 4.527 -0.004 0.000 0.298 168 F C 2.445 178.203 175.800 -0.070 0.000 1.113 168 F CA 1.379 59.321 58.000 -0.097 0.000 1.214 168 F CB -0.291 38.639 39.000 -0.118 0.000 0.978 168 F HN 0.055 nan 8.300 nan 0.000 0.474 169 L N -0.028 121.162 121.223 -0.056 0.000 2.131 169 L HA -0.214 4.123 4.340 -0.004 0.000 0.210 169 L C 2.111 178.902 176.870 -0.133 0.000 1.092 169 L CA 1.280 56.037 54.840 -0.140 0.000 0.759 169 L CB -0.851 41.213 42.059 0.009 0.000 0.903 169 L HN 0.127 nan 8.230 nan 0.000 0.435 170 D N 0.123 120.498 120.400 -0.041 0.000 2.117 170 D HA -0.131 4.507 4.640 -0.004 0.000 0.198 170 D C 2.146 178.399 176.300 -0.077 0.000 0.982 170 D CA 1.548 55.542 54.000 -0.010 0.000 0.828 170 D CB -0.340 40.516 40.800 0.094 0.000 0.967 170 D HN 0.322 nan 8.370 nan 0.000 0.464 171 G N 0.768 109.489 108.800 -0.132 0.000 2.402 171 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.216 171 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.216 171 G C 1.543 176.297 174.900 -0.243 0.000 1.162 171 G CA 0.276 45.271 45.100 -0.175 0.000 0.777 171 G HN 0.227 nan 8.290 nan 0.000 0.539 172 L N 0.269 121.264 121.223 -0.379 0.000 2.275 172 L HA 0.159 4.496 4.340 -0.004 0.000 0.215 172 L C 1.535 178.275 176.870 -0.217 0.000 1.119 172 L CA 0.816 55.427 54.840 -0.381 0.000 0.790 172 L CB -0.377 41.330 42.059 -0.587 0.000 0.919 172 L HN 0.311 nan 8.230 nan 0.000 0.443 173 R N -0.841 119.562 120.500 -0.162 0.000 3.416 173 R HA -0.197 4.141 4.340 -0.004 0.000 0.263 173 R C 0.544 176.787 176.300 -0.094 0.000 1.053 173 R CA 0.300 56.340 56.100 -0.101 0.000 0.705 173 R CB -2.477 27.776 30.300 -0.079 0.000 1.124 173 R HN 0.491 nan 8.270 nan 0.000 0.444 174 A N 0.880 123.633 122.820 -0.112 0.000 2.466 174 A HA 0.105 4.422 4.320 -0.004 0.000 0.238 174 A C 0.354 177.905 177.584 -0.054 0.000 1.074 174 A CA 0.112 52.097 52.037 -0.087 0.000 0.774 174 A CB 0.320 19.268 19.000 -0.087 0.000 1.015 174 A HN 0.370 nan 8.150 nan 0.000 0.498 175 D N 1.190 121.563 120.400 -0.045 0.000 2.443 175 D HA 0.192 4.830 4.640 -0.004 0.000 0.239 175 D C -1.136 175.148 176.300 -0.027 0.000 1.136 175 D CA -0.880 53.102 54.000 -0.032 0.000 0.879 175 D CB 0.739 41.521 40.800 -0.029 0.000 1.195 175 D HN 0.233 nan 8.370 nan 0.000 0.443 176 P HA -0.195 nan 4.420 nan 0.000 0.220 176 P C 0.890 178.182 177.300 -0.013 0.000 1.144 176 P CA 0.942 64.036 63.100 -0.011 0.000 0.800 176 P CB -0.100 31.597 31.700 -0.005 0.000 0.772 177 S N -1.429 114.260 115.700 -0.017 0.000 2.515 177 S HA -0.002 4.465 4.470 -0.004 0.000 0.231 177 S C 0.955 175.536 174.600 -0.033 0.000 0.987 177 S CA 0.040 58.229 58.200 -0.018 0.000 0.936 177 S CB -1.076 62.115 63.200 -0.016 0.000 0.766 177 S HN -0.063 nan 8.310 nan 0.000 0.528 178 V N 3.600 123.489 119.914 -0.041 0.000 2.356 178 V HA 0.318 4.436 4.120 -0.004 0.000 0.258 178 V C 0.106 176.168 176.094 -0.055 0.000 1.065 178 V CA -0.293 61.971 62.300 -0.059 0.000 0.935 178 V CB 0.175 31.962 31.823 -0.059 0.000 1.061 178 V HN 0.292 nan 8.190 nan 0.000 0.484 179 K N 4.522 124.876 120.400 -0.076 0.000 2.118 179 K HA 0.601 4.919 4.320 -0.004 0.000 0.254 179 K C -0.417 176.104 176.600 -0.132 0.000 0.961 179 K CA -0.776 55.465 56.287 -0.078 0.000 0.876 179 K CB 2.695 35.156 32.500 -0.067 0.000 1.077 179 K HN 0.435 nan 8.250 nan 0.000 0.440 180 I N 2.594 123.099 120.570 -0.108 0.000 2.379 180 I HA 0.079 4.247 4.170 -0.004 0.000 0.290 180 I C 0.392 176.377 176.117 -0.221 0.000 1.063 180 I CA -0.041 61.172 61.300 -0.145 0.000 1.351 180 I CB 0.285 38.242 38.000 -0.072 0.000 1.410 180 I HN 0.135 nan 8.210 nan 0.000 0.505 181 K N 6.083 126.236 120.400 -0.412 0.000 2.264 181 K HA 0.382 4.700 4.320 -0.004 0.000 0.277 181 K C -0.805 175.581 176.600 -0.357 0.000 1.067 181 K CA -0.569 55.304 56.287 -0.690 0.000 0.900 181 K CB 1.509 33.136 32.500 -1.455 0.000 1.124 181 K HN 0.338 nan 8.250 nan 0.000 0.469 182 V N 3.373 123.234 119.914 -0.088 0.000 2.427 182 V HA 0.044 4.162 4.120 -0.004 0.000 0.268 182 V C 0.038 176.249 176.094 0.196 0.000 1.046 182 V CA -0.111 62.214 62.300 0.042 0.000 0.970 182 V CB 0.698 32.534 31.823 0.022 0.000 1.001 182 V HN 0.644 nan 8.190 nan 0.000 0.476 183 E N 8.273 128.588 120.200 0.193 0.000 2.207 183 E HA 0.433 4.781 4.350 -0.004 0.000 0.250 183 E C -2.186 174.505 176.600 0.151 0.000 0.890 183 E CA -2.463 54.105 56.400 0.280 0.000 0.749 183 E CB 1.976 31.910 29.700 0.390 0.000 1.193 183 E HN 0.267 nan 8.360 nan 0.000 0.423 184 P HA -0.033 nan 4.420 nan 0.000 0.223 184 P C 1.125 178.508 177.300 0.138 0.000 1.144 184 P CA 1.104 64.231 63.100 0.046 0.000 0.783 184 P CB 0.357 32.059 31.700 0.002 0.000 0.771 185 G N -0.056 108.823 108.800 0.132 0.000 2.462 185 G HA2 -0.217 3.740 3.960 -0.004 0.000 0.220 185 G HA3 -0.217 3.740 3.960 -0.004 0.000 0.220 185 G C 1.258 176.200 174.900 0.069 0.000 1.121 185 G CA 0.446 45.600 45.100 0.090 0.000 0.758 185 G HN 0.284 nan 8.290 nan 0.000 0.559 186 L N -0.574 120.723 121.223 0.124 0.000 2.558 186 L HA 0.314 4.652 4.340 -0.004 0.000 0.225 186 L C 0.944 177.995 176.870 0.302 0.000 1.128 186 L CA -0.760 54.162 54.840 0.137 0.000 0.868 186 L CB -0.182 41.961 42.059 0.141 0.000 1.006 186 L HN 0.104 nan 8.230 nan 0.000 0.454 187 F N 2.745 122.799 119.950 0.173 0.000 2.553 187 F HA 0.024 4.549 4.527 -0.004 0.000 0.356 187 F C 1.358 177.268 175.800 0.183 0.000 1.142 187 F CA -1.119 57.020 58.000 0.230 0.000 1.322 187 F CB 0.426 39.527 39.000 0.168 0.000 1.126 187 F HN 0.157 nan 8.300 nan 0.000 0.599 188 E N 4.482 124.008 120.200 -1.123 0.000 2.447 188 E HA -0.044 4.304 4.350 -0.004 0.000 0.259 188 E C -0.564 175.664 176.600 -0.620 0.000 1.196 188 E CA -0.674 55.142 56.400 -0.973 0.000 0.995 188 E CB 0.196 29.021 29.700 -1.457 0.000 0.974 188 E HN 0.480 nan 8.360 nan 0.000 0.465 189 F N 1.379 120.664 119.950 -1.107 0.000 2.578 189 F HA 0.104 4.629 4.527 -0.003 0.000 0.381 189 F C -0.083 175.405 175.800 -0.521 0.000 1.069 189 F CA -0.593 56.694 58.000 -1.187 0.000 1.231 189 F CB 0.315 38.362 39.000 -1.589 0.000 1.086 189 F HN 0.306 nan 8.300 nan 0.000 0.564 190 K N 5.361 125.582 120.400 -0.298 0.000 2.150 190 K HA 0.077 4.394 4.320 -0.004 0.000 0.261 190 K C -0.265 175.905 176.600 -0.717 0.000 1.127 190 K CA -0.448 55.640 56.287 -0.331 0.000 0.989 190 K CB -0.154 32.356 32.500 0.017 0.000 1.475 190 K HN 0.452 nan 8.250 nan 0.000 0.391 191 N N 2.968 121.025 118.700 -1.071 0.000 2.444 191 N HA -0.015 4.722 4.740 -0.004 0.000 0.271 191 N C 0.888 176.126 175.510 -0.453 0.000 1.069 191 N CA -0.670 51.735 53.050 -1.075 0.000 0.965 191 N CB 0.543 38.416 38.487 -1.023 0.000 1.092 191 N HN 0.653 nan 8.380 nan 0.000 0.476 192 W N 4.897 125.959 121.300 -0.396 0.000 2.392 192 W HA -0.143 4.515 4.660 -0.004 0.000 0.279 192 W C 0.252 176.640 176.519 -0.218 0.000 1.225 192 W CA 0.846 58.026 57.345 -0.274 0.000 1.233 192 W CB -0.609 28.707 29.460 -0.240 0.000 1.122 192 W HN 0.714 nan 8.180 nan 0.000 0.561 193 H N 0.589 119.075 119.070 -0.973 0.000 2.457 193 H HA 0.047 4.601 4.556 -0.004 0.000 0.294 193 H C 1.046 176.111 175.328 -0.439 0.000 1.064 193 H CA 1.062 56.564 56.048 -0.910 0.000 1.330 193 H CB -0.050 29.241 29.762 -0.785 0.000 1.395 193 H HN -0.131 nan 8.280 nan 0.000 0.541 194 M N 2.194 121.648 119.600 -0.244 0.000 2.808 194 M HA 0.229 4.707 4.480 -0.004 0.000 0.225 194 M C -2.649 173.568 176.300 -0.139 0.000 1.103 194 M CA -1.791 53.405 55.300 -0.173 0.000 0.982 194 M CB 0.787 33.272 32.600 -0.192 0.000 1.314 194 M HN -0.048 nan 8.290 nan 0.000 0.505 195 P HA 0.310 nan 4.420 nan 0.000 0.271 195 P C -0.767 176.507 177.300 -0.043 0.000 1.216 195 P CA 0.028 63.101 63.100 -0.045 0.000 0.776 195 P CB 1.248 32.947 31.700 -0.002 0.000 0.881 196 K N 0.752 121.130 120.400 -0.037 0.000 2.477 196 K HA 0.554 4.872 4.320 -0.004 0.000 0.255 196 K C 0.138 176.716 176.600 -0.037 0.000 0.952 196 K CA -0.870 55.401 56.287 -0.026 0.000 0.826 196 K CB 2.113 34.609 32.500 -0.007 0.000 1.331 196 K HN 0.511 nan 8.250 nan 0.000 0.437 197 G N 1.869 110.643 108.800 -0.044 0.000 2.365 197 G HA2 0.278 4.236 3.960 -0.004 0.000 0.249 197 G HA3 0.278 4.236 3.960 -0.004 0.000 0.249 197 G C -0.315 174.509 174.900 -0.125 0.000 1.288 197 G CA -0.172 44.880 45.100 -0.079 0.000 0.887 197 G HN 0.434 nan 8.290 nan 0.000 0.524 198 I N 2.225 122.672 120.570 -0.206 0.000 2.362 198 I HA 0.296 4.463 4.170 -0.004 0.000 0.289 198 I C -0.829 174.984 176.117 -0.507 0.000 0.994 198 I CA -0.459 60.593 61.300 -0.415 0.000 1.158 198 I CB 1.983 39.716 38.000 -0.445 0.000 1.315 198 I HN 0.330 nan 8.210 nan 0.000 0.451 199 D N 7.314 127.328 120.400 -0.643 0.000 2.470 199 D HA 0.278 4.916 4.640 -0.004 0.000 0.233 199 D C -1.498 174.539 176.300 -0.439 0.000 1.372 199 D CA -0.253 53.476 54.000 -0.451 0.000 0.994 199 D CB 1.097 41.739 40.800 -0.263 0.000 1.377 199 D HN 0.024 nan 8.370 nan 0.000 0.586 200 F N 1.882 121.755 119.950 -0.129 0.000 2.450 200 F HA 0.508 5.033 4.527 -0.003 0.000 0.332 200 F C 1.073 176.812 175.800 -0.101 0.000 1.093 200 F CA -0.725 57.207 58.000 -0.114 0.000 1.003 200 F CB 1.372 40.298 39.000 -0.124 0.000 1.151 200 F HN 0.113 nan 8.300 nan 0.000 0.474 201 M N 2.013 121.689 119.600 0.128 0.000 2.233 201 M HA 0.237 4.715 4.480 -0.004 0.000 0.350 201 M C 0.386 176.720 176.300 0.057 0.000 1.176 201 M CA -0.425 54.897 55.300 0.036 0.000 1.150 201 M CB 0.974 33.584 32.600 0.016 0.000 1.530 201 M HN 0.767 nan 8.290 nan 0.000 0.459 202 T N 0.066 114.640 114.554 0.034 0.000 2.898 202 T HA 0.196 4.543 4.350 -0.004 0.000 0.301 202 T C -2.076 172.648 174.700 0.039 0.000 1.049 202 T CA -1.543 60.579 62.100 0.037 0.000 1.095 202 T CB 0.478 69.364 68.868 0.030 0.000 0.976 202 T HN 0.404 nan 8.240 nan 0.000 0.539 203 P HA -0.143 nan 4.420 nan 0.000 0.218 203 P C 1.619 178.946 177.300 0.044 0.000 1.154 203 P CA 0.832 63.957 63.100 0.041 0.000 0.872 203 P CB -0.072 31.654 31.700 0.043 0.000 0.790 204 I N -0.376 120.220 120.570 0.043 0.000 2.226 204 I HA -0.263 3.905 4.170 -0.004 0.000 0.245 204 I C 1.968 178.121 176.117 0.059 0.000 1.100 204 I CA 1.788 63.117 61.300 0.048 0.000 1.374 204 I CB -0.216 37.811 38.000 0.045 0.000 1.057 204 I HN -0.083 nan 8.210 nan 0.000 0.413 205 E N 0.504 120.739 120.200 0.058 0.000 2.110 205 E HA -0.212 4.136 4.350 -0.004 0.000 0.193 205 E C 2.243 178.890 176.600 0.078 0.000 0.988 205 E CA 1.392 57.833 56.400 0.068 0.000 0.804 205 E CB -0.119 29.601 29.700 0.033 0.000 0.745 205 E HN 0.545 nan 8.360 nan 0.000 0.458 206 L N 0.128 121.393 121.223 0.070 0.000 2.027 206 L HA -0.209 4.129 4.340 -0.004 0.000 0.206 206 L C 2.579 179.500 176.870 0.084 0.000 1.074 206 L CA 0.757 55.646 54.840 0.082 0.000 0.745 206 L CB -0.406 41.692 42.059 0.065 0.000 0.898 206 L HN 0.308 nan 8.230 nan 0.000 0.433 207 C N -0.133 119.208 119.300 0.068 0.000 2.429 207 C HA -0.196 4.262 4.460 -0.004 0.000 0.277 207 C C 2.883 177.915 174.990 0.068 0.000 1.262 207 C CA 1.008 60.064 59.018 0.063 0.000 1.733 207 C CB -0.686 27.084 27.740 0.050 0.000 2.010 207 C HN 0.449 nan 8.230 nan 0.000 0.483 208 K N 1.206 121.651 120.400 0.074 0.000 2.147 208 K HA -0.085 4.233 4.320 -0.004 0.000 0.205 208 K C 1.882 178.535 176.600 0.089 0.000 1.049 208 K CA 1.461 57.795 56.287 0.079 0.000 0.936 208 K CB -0.242 32.312 32.500 0.091 0.000 0.722 208 K HN 0.417 nan 8.250 nan 0.000 0.446 209 A N 0.053 122.935 122.820 0.105 0.000 2.209 209 A HA 0.127 4.445 4.320 -0.004 0.000 0.212 209 A C 1.382 179.030 177.584 0.108 0.000 1.158 209 A CA 1.004 53.112 52.037 0.119 0.000 0.742 209 A CB -0.561 18.530 19.000 0.151 0.000 0.790 209 A HN 0.582 nan 8.150 nan 0.000 0.472 210 G N -1.657 107.199 108.800 0.094 0.000 2.131 210 G HA2 -0.171 3.787 3.960 -0.004 0.000 0.223 210 G HA3 -0.171 3.787 3.960 -0.004 0.000 0.223 210 G C -0.071 174.898 174.900 0.117 0.000 0.990 210 G CA 0.094 45.245 45.100 0.086 0.000 0.671 210 G HN 0.430 nan 8.290 nan 0.000 0.521 211 L N 0.401 121.700 121.223 0.126 0.000 2.292 211 L HA 0.395 4.733 4.340 -0.004 0.000 0.284 211 L C 0.749 177.666 176.870 0.079 0.000 1.065 211 L CA -0.967 53.950 54.840 0.128 0.000 0.806 211 L CB 1.183 43.318 42.059 0.127 0.000 1.175 211 L HN 0.068 nan 8.230 nan 0.000 0.431 212 N N 2.564 121.303 118.700 0.065 0.000 3.193 212 N HA 0.092 4.830 4.740 -0.004 0.000 0.312 212 N C -0.700 174.817 175.510 0.012 0.000 1.261 212 N CA -0.034 53.037 53.050 0.035 0.000 1.208 212 N CB -0.065 38.439 38.487 0.028 0.000 1.471 212 N HN 0.275 nan 8.380 nan 0.000 0.548 213 V N 0.888 120.812 119.914 0.017 0.000 2.607 213 V HA 0.064 4.182 4.120 -0.004 0.000 0.289 213 V C 0.479 176.573 176.094 0.001 0.000 1.053 213 V CA -0.819 61.481 62.300 0.001 0.000 0.996 213 V CB 1.331 33.165 31.823 0.019 0.000 0.995 213 V HN 0.352 nan 8.190 nan 0.000 0.476 214 D N 4.437 124.825 120.400 -0.020 0.000 2.346 214 D HA 0.085 4.723 4.640 -0.004 0.000 0.260 214 D C 0.844 177.179 176.300 0.058 0.000 1.252 214 D CA -0.161 53.843 54.000 0.007 0.000 0.895 214 D CB 1.084 41.866 40.800 -0.029 0.000 1.097 214 D HN 0.308 nan 8.370 nan 0.000 0.489 215 M N 2.016 121.645 119.600 0.049 0.000 2.319 215 M HA -0.083 4.394 4.480 -0.004 0.000 0.265 215 M C 1.628 177.962 176.300 0.057 0.000 1.068 215 M CA 0.961 56.292 55.300 0.051 0.000 1.118 215 M CB -0.926 31.696 32.600 0.037 0.000 1.395 215 M HN 0.438 nan 8.290 nan 0.000 0.435 216 T N -3.628 110.966 114.554 0.066 0.000 3.186 216 T HA 0.074 4.422 4.350 -0.004 0.000 0.257 216 T C -0.018 174.730 174.700 0.081 0.000 1.029 216 T CA -0.470 61.663 62.100 0.054 0.000 0.916 216 T CB -0.689 68.204 68.868 0.043 0.000 1.041 216 T HN 0.124 nan 8.240 nan 0.000 0.562 217 Y N 2.792 123.074 120.300 -0.031 0.000 2.359 217 Y HA 0.449 4.996 4.550 -0.004 0.000 0.334 217 Y C -0.079 175.785 175.900 -0.060 0.000 1.058 217 Y CA -1.258 56.812 58.100 -0.050 0.000 1.244 217 Y CB 0.614 39.039 38.460 -0.057 0.000 1.187 217 Y HN 0.029 nan 8.280 nan 0.000 0.510 218 K N 8.783 128.744 120.400 -0.731 0.000 2.334 218 K HA 0.351 4.669 4.320 -0.004 0.000 0.265 218 K C -2.568 173.408 176.600 -1.041 0.000 1.039 218 K CA -1.847 54.055 56.287 -0.641 0.000 0.920 218 K CB 0.928 33.228 32.500 -0.333 0.000 1.160 218 K HN 0.465 nan 8.250 nan 0.000 0.451 219 P HA -0.032 nan 4.420 nan 0.000 0.269 219 P C -0.127 176.965 177.300 -0.346 0.000 1.209 219 P CA -0.075 62.699 63.100 -0.544 0.000 0.776 219 P CB 0.380 31.997 31.700 -0.138 0.000 0.876 220 Y N 0.344 120.631 120.300 -0.020 0.000 2.293 220 Y HA 0.007 4.555 4.550 -0.003 0.000 0.291 220 Y C 1.141 177.036 175.900 -0.008 0.000 1.137 220 Y CA 0.845 58.942 58.100 -0.004 0.000 1.202 220 Y CB -0.221 38.255 38.460 0.027 0.000 0.990 220 Y HN 0.015 nan 8.280 nan 0.000 0.537 221 V N 0.678 120.679 119.914 0.145 0.000 2.487 221 V HA 0.262 4.380 4.120 -0.004 0.000 0.298 221 V C -0.623 175.504 176.094 0.055 0.000 1.028 221 V CA -1.306 61.049 62.300 0.091 0.000 0.860 221 V CB 1.865 33.742 31.823 0.090 0.000 0.991 221 V HN -0.009 nan 8.190 nan 0.000 0.427 222 E N 5.051 125.275 120.200 0.040 0.000 2.227 222 E HA 0.601 4.949 4.350 -0.004 0.000 0.282 222 E C -0.714 175.916 176.600 0.049 0.000 1.015 222 E CA -0.261 56.157 56.400 0.031 0.000 0.823 222 E CB 1.322 31.034 29.700 0.019 0.000 1.081 222 E HN 0.673 nan 8.360 nan 0.000 0.396 223 M N 4.463 124.096 119.600 0.056 0.000 2.457 223 M HA 0.299 4.777 4.480 -0.004 0.000 0.300 223 M C -1.534 174.810 176.300 0.074 0.000 1.141 223 M CA -0.812 54.536 55.300 0.080 0.000 0.901 223 M CB 1.542 34.210 32.600 0.114 0.000 1.687 223 M HN 0.772 nan 8.290 nan 0.000 0.449 224 D N 2.781 123.222 120.400 0.070 0.000 2.549 224 D HA 0.426 5.064 4.640 -0.004 0.000 0.270 224 D C 0.086 176.411 176.300 0.042 0.000 1.181 224 D CA -0.412 53.616 54.000 0.047 0.000 1.070 224 D CB 1.237 42.057 40.800 0.033 0.000 1.154 224 D HN 0.638 nan 8.370 nan 0.000 0.602 225 A N -0.353 122.472 122.820 0.008 0.000 2.278 225 A HA 0.188 4.506 4.320 -0.004 0.000 0.212 225 A C 0.925 178.510 177.584 0.002 0.000 1.213 225 A CA -0.162 51.863 52.037 -0.020 0.000 0.840 225 A CB -0.321 18.646 19.000 -0.054 0.000 0.866 225 A HN 0.333 nan 8.150 nan 0.000 0.489 226 S N -0.054 115.661 115.700 0.025 0.000 2.585 226 S HA 0.610 5.078 4.470 -0.004 0.000 0.277 226 S C 0.648 175.276 174.600 0.047 0.000 1.241 226 S CA -0.140 58.076 58.200 0.027 0.000 1.041 226 S CB 0.982 64.197 63.200 0.025 0.000 0.987 226 S HN 0.738 nan 8.310 nan 0.000 0.512 227 A N 2.596 125.438 122.820 0.037 0.000 2.492 227 A HA 0.399 4.717 4.320 -0.004 0.000 0.236 227 A C 0.291 177.924 177.584 0.082 0.000 1.078 227 A CA 0.057 52.119 52.037 0.042 0.000 0.773 227 A CB -0.000 19.038 19.000 0.065 0.000 1.023 227 A HN 0.848 nan 8.150 nan 0.000 0.504 228 E N -0.572 119.707 120.200 0.133 0.000 2.429 228 E HA 0.568 4.915 4.350 -0.004 0.000 0.276 228 E C -0.563 176.227 176.600 0.318 0.000 0.953 228 E CA -0.492 56.029 56.400 0.202 0.000 0.787 228 E CB 1.023 30.867 29.700 0.240 0.000 1.307 228 E HN 0.697 nan 8.360 nan 0.000 0.458 229 T N -1.471 113.237 114.554 0.256 0.000 2.828 229 T HA 0.138 4.486 4.350 -0.004 0.000 0.290 229 T C 1.211 176.049 174.700 0.229 0.000 1.019 229 T CA -0.552 61.706 62.100 0.263 0.000 1.031 229 T CB 0.991 69.953 68.868 0.155 0.000 1.001 229 T HN 0.699 nan 8.240 nan 0.000 0.531 230 M N 0.426 120.075 119.600 0.082 0.000 2.108 230 M HA -0.147 4.331 4.480 -0.004 0.000 0.261 230 M C 1.295 177.628 176.300 0.055 0.000 1.066 230 M CA 2.005 57.168 55.300 -0.227 0.000 1.107 230 M CB -0.530 32.001 32.600 -0.115 0.000 1.356 230 M HN 0.724 nan 8.290 nan 0.000 0.406 231 D N 0.360 120.832 120.400 0.120 0.000 2.104 231 D HA -0.174 4.464 4.640 -0.004 0.000 0.194 231 D C 1.802 178.152 176.300 0.084 0.000 0.994 231 D CA 1.519 55.598 54.000 0.131 0.000 0.830 231 D CB -0.249 40.611 40.800 0.099 0.000 0.959 231 D HN 0.509 nan 8.370 nan 0.000 0.452 232 E N -0.651 119.600 120.200 0.084 0.000 2.110 232 E HA -0.153 4.195 4.350 -0.004 0.000 0.193 232 E C 1.847 178.472 176.600 0.043 0.000 0.988 232 E CA 0.438 56.880 56.400 0.070 0.000 0.804 232 E CB -0.171 29.593 29.700 0.107 0.000 0.745 232 E HN 0.286 nan 8.360 nan 0.000 0.458 233 F N 0.631 120.514 119.950 -0.113 0.000 2.075 233 F HA -0.205 4.321 4.527 -0.003 0.000 0.297 233 F C 1.722 177.306 175.800 -0.360 0.000 1.113 233 F CA 1.385 59.236 58.000 -0.247 0.000 1.218 233 F CB -0.404 38.318 39.000 -0.462 0.000 0.984 233 F HN -0.093 nan 8.300 nan 0.000 0.472 234 F N 0.903 120.442 119.950 -0.685 0.000 2.216 234 F HA -0.082 4.443 4.527 -0.003 0.000 0.300 234 F C 2.374 177.763 175.800 -0.684 0.000 1.085 234 F CA 1.614 59.034 58.000 -0.967 0.000 1.326 234 F CB -0.899 37.553 39.000 -0.914 0.000 1.027 234 F HN -0.015 nan 8.300 nan 0.000 0.497 235 K N 0.813 121.085 120.400 -0.213 0.000 2.026 235 K HA -0.122 4.196 4.320 -0.004 0.000 0.208 235 K C 2.148 178.648 176.600 -0.167 0.000 1.048 235 K CA 1.284 57.490 56.287 -0.136 0.000 0.929 235 K CB -0.289 32.183 32.500 -0.047 0.000 0.713 235 K HN 0.001 nan 8.250 nan 0.000 0.439 236 R N -0.598 119.796 120.500 -0.176 0.000 2.115 236 R HA -0.157 4.180 4.340 -0.004 0.000 0.239 236 R C 2.335 178.510 176.300 -0.209 0.000 1.133 236 R CA 1.945 57.960 56.100 -0.141 0.000 0.935 236 R CB -1.107 29.131 30.300 -0.103 0.000 0.853 236 R HN 0.486 nan 8.270 nan 0.000 0.433 237 G N 0.515 109.088 108.800 -0.378 0.000 2.418 237 G HA2 -0.313 3.645 3.960 -0.004 0.000 0.217 237 G HA3 -0.313 3.645 3.960 -0.004 0.000 0.217 237 G C 1.300 175.993 174.900 -0.345 0.000 1.158 237 G CA 0.818 45.681 45.100 -0.395 0.000 0.771 237 G HN 0.456 nan 8.290 nan 0.000 0.545 238 E N -0.066 119.945 120.200 -0.314 0.000 2.072 238 E HA -0.096 4.251 4.350 -0.004 0.000 0.191 238 E C 2.660 179.139 176.600 -0.202 0.000 0.985 238 E CA 0.996 57.264 56.400 -0.221 0.000 0.801 238 E CB -0.098 29.528 29.700 -0.124 0.000 0.750 238 E HN 0.230 nan 8.360 nan 0.000 0.452 239 V N 1.334 121.144 119.914 -0.173 0.000 2.287 239 V HA -0.316 3.802 4.120 -0.004 0.000 0.248 239 V C 2.469 178.424 176.094 -0.231 0.000 1.053 239 V CA 2.058 64.263 62.300 -0.158 0.000 1.027 239 V CB -0.802 30.966 31.823 -0.093 0.000 0.646 239 V HN 0.469 nan 8.190 nan 0.000 0.447 240 A N -1.018 121.686 122.820 -0.194 0.000 1.873 240 A HA -0.202 4.116 4.320 -0.004 0.000 0.215 240 A C 2.220 179.603 177.584 -0.335 0.000 1.186 240 A CA 2.153 54.090 52.037 -0.167 0.000 0.616 240 A CB -0.439 18.553 19.000 -0.014 0.000 0.823 240 A HN 0.497 nan 8.150 nan 0.000 0.442 241 M N -0.967 118.373 119.600 -0.432 0.000 2.200 241 M HA -0.169 4.309 4.480 -0.004 0.000 0.265 241 M C 2.437 178.554 176.300 -0.305 0.000 1.066 241 M CA 1.385 56.340 55.300 -0.577 0.000 1.127 241 M CB -0.341 31.781 32.600 -0.796 0.000 1.379 241 M HN 0.485 nan 8.290 nan 0.000 0.420 242 Q N 0.027 119.657 119.800 -0.283 0.000 2.079 242 Q HA -0.090 4.248 4.340 -0.004 0.000 0.200 242 Q C 2.299 178.149 176.000 -0.249 0.000 0.974 242 Q CA 1.486 57.161 55.803 -0.214 0.000 0.840 242 Q CB -0.283 28.358 28.738 -0.161 0.000 0.898 242 Q HN 0.562 nan 8.270 nan 0.000 0.430 243 A N 1.528 124.102 122.820 -0.411 0.000 1.883 243 A HA -0.208 4.110 4.320 -0.004 0.000 0.217 243 A C 2.355 179.640 177.584 -0.497 0.000 1.186 243 A CA 1.855 53.518 52.037 -0.623 0.000 0.624 243 A CB -0.926 17.287 19.000 -1.312 0.000 0.822 243 A HN 0.409 nan 8.150 nan 0.000 0.444 244 A N -0.836 121.720 122.820 -0.439 0.000 1.908 244 A HA -0.019 4.299 4.320 -0.004 0.000 0.218 244 A C 2.254 179.789 177.584 -0.082 0.000 1.181 244 A CA 1.933 53.868 52.037 -0.171 0.000 0.627 244 A CB -0.891 17.844 19.000 -0.442 0.000 0.818 244 A HN 0.424 nan 8.150 nan 0.000 0.445 245 V N 0.720 120.587 119.914 -0.078 0.000 2.379 245 V HA -0.198 3.919 4.120 -0.004 0.000 0.245 245 V C 2.273 178.380 176.094 0.022 0.000 1.044 245 V CA 1.928 64.206 62.300 -0.037 0.000 1.036 245 V CB -0.888 30.864 31.823 -0.117 0.000 0.664 245 V HN 0.540 nan 8.190 nan 0.000 0.453 246 N N 0.648 119.340 118.700 -0.014 0.000 2.084 246 N HA -0.153 4.585 4.740 -0.004 0.000 0.190 246 N C 1.450 176.974 175.510 0.023 0.000 1.030 246 N CA 1.654 54.712 53.050 0.013 0.000 0.849 246 N CB -0.424 38.051 38.487 -0.020 0.000 1.012 246 N HN 0.451 nan 8.380 nan 0.000 0.423 247 D N -0.659 119.752 120.400 0.018 0.000 2.348 247 D HA -0.042 4.596 4.640 -0.004 0.000 0.216 247 D C 1.434 177.755 176.300 0.035 0.000 0.970 247 D CA 0.880 54.919 54.000 0.066 0.000 0.889 247 D CB -0.191 40.709 40.800 0.167 0.000 0.912 247 D HN 0.449 nan 8.370 nan 0.000 0.524 248 T N -3.369 111.170 114.554 -0.025 0.000 3.044 248 T HA 0.149 4.497 4.350 -0.004 0.000 0.260 248 T C 1.484 176.187 174.700 0.005 0.000 1.019 248 T CA -0.306 61.719 62.100 -0.126 0.000 0.921 248 T CB 0.623 69.209 68.868 -0.469 0.000 1.053 248 T HN 0.008 nan 8.240 nan 0.000 0.533 249 E N 1.839 122.069 120.200 0.049 0.000 2.058 249 E HA -0.203 4.145 4.350 -0.004 0.000 0.194 249 E C 2.127 178.767 176.600 0.066 0.000 0.997 249 E CA 1.112 57.559 56.400 0.079 0.000 0.801 249 E CB -0.059 29.689 29.700 0.081 0.000 0.746 249 E HN 0.524 nan 8.360 nan 0.000 0.450 250 K N 0.421 120.856 120.400 0.058 0.000 2.009 250 K HA -0.226 4.092 4.320 -0.004 0.000 0.210 250 K C 2.093 178.737 176.600 0.072 0.000 1.049 250 K CA 1.871 58.192 56.287 0.056 0.000 0.929 250 K CB -0.180 32.352 32.500 0.053 0.000 0.714 250 K HN 0.075 nan 8.250 nan 0.000 0.440 251 D N -0.741 119.716 120.400 0.095 0.000 2.123 251 D HA -0.137 4.501 4.640 -0.004 0.000 0.196 251 D C 1.096 177.484 176.300 0.148 0.000 0.992 251 D CA 1.827 55.909 54.000 0.137 0.000 0.833 251 D CB -0.198 40.731 40.800 0.215 0.000 0.954 251 D HN 0.541 nan 8.370 nan 0.000 0.455 252 G N -0.595 108.297 108.800 0.153 0.000 2.148 252 G HA2 -0.188 3.770 3.960 -0.004 0.000 0.254 252 G HA3 -0.188 3.770 3.960 -0.004 0.000 0.254 252 G C 0.655 175.672 174.900 0.194 0.000 0.981 252 G CA 0.711 45.897 45.100 0.143 0.000 0.670 252 G HN 0.697 nan 8.290 nan 0.000 0.528 253 G N -0.473 108.514 108.800 0.312 0.000 2.539 253 G HA2 0.460 4.418 3.960 -0.004 0.000 0.258 253 G HA3 0.460 4.418 3.960 -0.004 0.000 0.258 253 G C 0.187 175.291 174.900 0.340 0.000 1.202 253 G CA -0.345 44.929 45.100 0.291 0.000 0.851 253 G HN 0.306 nan 8.290 nan 0.000 0.556 254 N N -0.997 117.858 118.700 0.258 0.000 2.508 254 N HA 0.285 5.023 4.740 -0.004 0.000 0.264 254 N C -0.193 175.475 175.510 0.264 0.000 1.216 254 N CA -0.093 53.120 53.050 0.272 0.000 0.943 254 N CB 1.737 40.418 38.487 0.324 0.000 1.113 254 N HN 0.149 nan 8.380 nan 0.000 0.447 255 V N 2.087 122.098 119.914 0.162 0.000 2.680 255 V HA 0.537 4.654 4.120 -0.004 0.000 0.309 255 V C -0.013 176.045 176.094 -0.060 0.000 1.052 255 V CA -0.833 61.494 62.300 0.045 0.000 0.908 255 V CB 2.181 33.920 31.823 -0.140 0.000 1.001 255 V HN 0.537 nan 8.190 nan 0.000 0.431 256 I N 3.192 123.691 120.570 -0.119 0.000 2.533 256 I HA 0.583 4.751 4.170 -0.004 0.000 0.290 256 I C -1.715 174.252 176.117 -0.249 0.000 1.056 256 I CA -0.467 60.739 61.300 -0.157 0.000 1.057 256 I CB 1.769 39.683 38.000 -0.144 0.000 1.240 256 I HN 0.488 nan 8.210 nan 0.000 0.423 257 F N 7.786 127.772 119.950 0.060 0.000 2.388 257 F HA 0.512 5.037 4.527 -0.004 0.000 0.358 257 F C -0.062 175.720 175.800 -0.031 0.000 1.122 257 F CA -0.593 57.432 58.000 0.042 0.000 1.056 257 F CB 1.180 40.181 39.000 0.003 0.000 1.155 257 F HN 0.138 nan 8.300 nan 0.000 0.461 258 I N 3.276 123.920 120.570 0.125 0.000 2.355 258 I HA 0.662 4.830 4.170 -0.004 0.000 0.288 258 I C 0.480 176.590 176.117 -0.011 0.000 0.999 258 I CA 0.017 61.309 61.300 -0.013 0.000 1.163 258 I CB 1.108 39.047 38.000 -0.101 0.000 1.316 258 I HN 0.783 nan 8.210 nan 0.000 0.454 259 G N 5.158 113.926 108.800 -0.053 0.000 3.255 259 G HA2 0.396 4.354 3.960 -0.004 0.000 0.161 259 G HA3 0.396 4.354 3.960 -0.004 0.000 0.161 259 G C -0.636 174.105 174.900 -0.264 0.000 1.173 259 G CA -0.220 44.778 45.100 -0.171 0.000 1.106 259 G HN 0.441 nan 8.290 nan 0.000 0.650 260 H N -0.776 118.356 119.070 0.103 0.000 2.771 260 H HA 0.610 5.164 4.556 -0.004 0.000 0.344 260 H C 1.498 176.834 175.328 0.012 0.000 1.260 260 H CA -0.071 56.038 56.048 0.102 0.000 1.276 260 H CB 1.754 31.557 29.762 0.069 0.000 1.881 260 H HN 0.541 nan 8.280 nan 0.000 0.615 261 A N 0.721 123.613 122.820 0.121 0.000 1.940 261 A HA -0.169 4.149 4.320 -0.004 0.000 0.219 261 A C 2.086 179.719 177.584 0.081 0.000 1.176 261 A CA 1.700 53.762 52.037 0.041 0.000 0.631 261 A CB -0.547 18.464 19.000 0.018 0.000 0.814 261 A HN 0.519 nan 8.150 nan 0.000 0.446 262 I N -0.053 120.594 120.570 0.128 0.000 2.676 262 I HA -0.110 4.058 4.170 -0.004 0.000 0.259 262 I C 2.119 178.332 176.117 0.160 0.000 1.194 262 I CA 1.762 63.160 61.300 0.164 0.000 1.473 262 I CB -0.571 37.547 38.000 0.197 0.000 1.096 262 I HN 0.276 nan 8.210 nan 0.000 0.443 263 T N 0.663 115.299 114.554 0.136 0.000 2.759 263 T HA -0.168 4.180 4.350 -0.004 0.000 0.269 263 T C 1.791 176.527 174.700 0.059 0.000 1.042 263 T CA 1.638 63.788 62.100 0.084 0.000 1.140 263 T CB -0.273 68.647 68.868 0.086 0.000 0.864 263 T HN 0.208 nan 8.240 nan 0.000 0.455 264 L N 1.221 122.487 121.223 0.071 0.000 1.994 264 L HA -0.063 4.275 4.340 -0.004 0.000 0.208 264 L C 2.343 179.248 176.870 0.058 0.000 1.071 264 L CA 1.667 56.546 54.840 0.064 0.000 0.745 264 L CB -0.710 41.383 42.059 0.057 0.000 0.892 264 L HN 0.097 nan 8.230 nan 0.000 0.431 265 D N -0.962 119.489 120.400 0.085 0.000 2.178 265 D HA -0.171 4.467 4.640 -0.004 0.000 0.201 265 D C 2.313 178.691 176.300 0.130 0.000 0.980 265 D CA 0.808 54.869 54.000 0.102 0.000 0.842 265 D CB -0.044 40.842 40.800 0.144 0.000 0.948 265 D HN 0.418 nan 8.370 nan 0.000 0.472 266 Q N -0.325 119.552 119.800 0.128 0.000 2.084 266 Q HA -0.125 4.213 4.340 -0.004 0.000 0.202 266 Q C 2.198 178.182 176.000 -0.027 0.000 0.978 266 Q CA 0.899 56.745 55.803 0.071 0.000 0.844 266 Q CB -0.119 28.582 28.738 -0.062 0.000 0.898 266 Q HN 0.345 nan 8.270 nan 0.000 0.426 267 M N 0.255 119.814 119.600 -0.069 0.000 2.086 267 M HA -0.166 4.312 4.480 -0.004 0.000 0.261 267 M C 1.978 178.197 176.300 -0.136 0.000 1.067 267 M CA 1.345 56.576 55.300 -0.115 0.000 1.116 267 M CB 0.021 32.621 32.600 0.001 0.000 1.348 267 M HN 0.067 nan 8.290 nan 0.000 0.407 268 V N 0.829 120.673 119.914 -0.116 0.000 2.255 268 V HA -0.220 3.898 4.120 -0.004 0.000 0.247 268 V C 2.707 178.645 176.094 -0.261 0.000 1.051 268 V CA 2.205 64.355 62.300 -0.251 0.000 1.018 268 V CB -1.869 29.851 31.823 -0.172 0.000 0.641 268 V HN 0.744 nan 8.190 nan 0.000 0.445 269 G N -0.602 108.155 108.800 -0.072 0.000 2.442 269 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.219 269 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.219 269 G C 1.719 176.617 174.900 -0.003 0.000 1.141 269 G CA 1.107 46.176 45.100 -0.052 0.000 0.763 269 G HN 0.631 nan 8.290 nan 0.000 0.554 270 A N -0.043 122.786 122.820 0.014 0.000 1.929 270 A HA 0.231 4.549 4.320 -0.004 0.000 0.216 270 A C 2.297 179.811 177.584 -0.117 0.000 1.176 270 A CA 1.149 53.160 52.037 -0.042 0.000 0.628 270 A CB -0.225 18.687 19.000 -0.146 0.000 0.816 270 A HN 0.291 nan 8.150 nan 0.000 0.444 271 L N -1.260 119.840 121.223 -0.206 0.000 2.209 271 L HA 0.014 4.352 4.340 -0.004 0.000 0.207 271 L C 2.195 179.073 176.870 0.013 0.000 1.094 271 L CA 1.566 56.228 54.840 -0.296 0.000 0.790 271 L CB -0.885 40.812 42.059 -0.604 0.000 0.932 271 L HN 0.518 nan 8.230 nan 0.000 0.447 272 H N -0.906 118.157 119.070 -0.012 0.000 2.387 272 H HA -0.086 4.468 4.556 -0.004 0.000 0.299 272 H C 2.034 177.362 175.328 0.001 0.000 1.090 272 H CA 0.777 56.837 56.048 0.019 0.000 1.332 272 H CB 0.172 29.918 29.762 -0.026 0.000 1.386 272 H HN 0.197 nan 8.280 nan 0.000 0.516 273 R N 0.356 120.908 120.500 0.087 0.000 2.280 273 R HA -0.031 4.307 4.340 -0.004 0.000 0.207 273 R C 1.696 178.025 176.300 0.049 0.000 1.043 273 R CA 0.397 56.515 56.100 0.031 0.000 1.006 273 R CB 0.135 30.432 30.300 -0.005 0.000 0.885 273 R HN 0.331 nan 8.270 nan 0.000 0.467 274 L N -0.039 121.235 121.223 0.086 0.000 2.492 274 L HA 0.035 4.373 4.340 -0.004 0.000 0.223 274 L C 0.687 177.655 176.870 0.163 0.000 1.132 274 L CA 0.385 55.300 54.840 0.125 0.000 0.850 274 L CB -0.011 42.147 42.059 0.165 0.000 0.966 274 L HN 0.035 nan 8.230 nan 0.000 0.454 275 R N -0.026 120.573 120.500 0.166 0.000 2.531 275 R HA 0.081 4.419 4.340 -0.004 0.000 0.273 275 R C 0.132 176.459 176.300 0.045 0.000 1.070 275 R CA -0.372 55.793 56.100 0.109 0.000 1.112 275 R CB 0.836 31.200 30.300 0.107 0.000 1.049 275 R HN -0.069 nan 8.270 nan 0.000 0.508 276 D N 0.127 120.538 120.400 0.018 0.000 2.417 276 D HA -0.016 4.621 4.640 -0.004 0.000 0.207 276 D C 0.422 176.712 176.300 -0.016 0.000 1.075 276 D CA 0.406 54.406 54.000 -0.001 0.000 0.851 276 D CB 0.356 41.154 40.800 -0.003 0.000 0.976 276 D HN 0.469 nan 8.370 nan 0.000 0.505 277 D N 0.428 120.815 120.400 -0.021 0.000 2.104 277 D HA -0.089 4.549 4.640 -0.004 0.000 0.194 277 D C 0.630 176.903 176.300 -0.045 0.000 0.994 277 D CA 0.990 54.969 54.000 -0.035 0.000 0.830 277 D CB 0.333 41.108 40.800 -0.041 0.000 0.959 277 D HN 0.213 nan 8.370 nan 0.000 0.452 278 M N 1.069 120.635 119.600 -0.056 0.000 1.980 278 M HA 0.165 4.643 4.480 -0.004 0.000 0.282 278 M C -0.488 175.771 176.300 -0.069 0.000 0.878 278 M CA -0.219 55.038 55.300 -0.073 0.000 0.900 278 M CB 2.588 35.123 32.600 -0.108 0.000 1.577 278 M HN -0.215 nan 8.290 nan 0.000 0.396 279 E N 0.594 120.762 120.200 -0.053 0.000 2.421 279 E HA 0.130 4.478 4.350 -0.004 0.000 0.253 279 E C -0.290 176.273 176.600 -0.062 0.000 1.277 279 E CA -0.311 56.058 56.400 -0.052 0.000 0.968 279 E CB 0.367 30.044 29.700 -0.039 0.000 1.040 279 E HN 0.541 nan 8.360 nan 0.000 0.512 280 D N -0.885 119.477 120.400 -0.064 0.000 2.870 280 D HA -0.168 4.469 4.640 -0.004 0.000 0.228 280 D C -0.095 176.154 176.300 -0.084 0.000 1.147 280 D CA 0.799 54.758 54.000 -0.068 0.000 0.757 280 D CB -1.635 39.132 40.800 -0.054 0.000 1.091 280 D HN 0.263 nan 8.370 nan 0.000 0.429 281 V N -3.095 116.758 119.914 -0.102 0.000 3.611 281 V HA 0.094 4.212 4.120 -0.004 0.000 0.296 281 V C 1.067 177.078 176.094 -0.139 0.000 1.091 281 V CA -0.456 61.773 62.300 -0.118 0.000 1.103 281 V CB 0.749 32.499 31.823 -0.122 0.000 1.157 281 V HN 0.117 nan 8.190 nan 0.000 0.471 282 Q N 1.384 121.098 119.800 -0.143 0.000 2.274 282 Q HA 0.230 4.568 4.340 -0.004 0.000 0.280 282 Q C -2.159 173.685 176.000 -0.260 0.000 1.047 282 Q CA -1.039 54.669 55.803 -0.159 0.000 0.907 282 Q CB 0.610 29.274 28.738 -0.124 0.000 1.171 282 Q HN 0.655 nan 8.270 nan 0.000 0.381 283 P HA -0.057 nan 4.420 nan 0.000 0.267 283 P C -0.953 176.154 177.300 -0.322 0.000 1.200 283 P CA 0.200 63.146 63.100 -0.256 0.000 0.772 283 P CB 0.245 31.864 31.700 -0.133 0.000 0.855 284 Y N 0.999 121.059 120.300 -0.400 0.000 2.610 284 Y HA 0.112 4.660 4.550 -0.003 0.000 0.332 284 Y C 1.253 176.801 175.900 -0.586 0.000 1.201 284 Y CA 0.958 58.592 58.100 -0.777 0.000 1.465 284 Y CB 0.244 37.750 38.460 -1.590 0.000 1.283 284 Y HN 0.332 nan 8.280 nan 0.000 0.563 285 E N 3.154 123.218 120.200 -0.227 0.000 2.260 285 E HA 0.333 4.681 4.350 -0.004 0.000 0.266 285 E C -1.184 175.558 176.600 0.237 0.000 0.887 285 E CA -0.713 55.706 56.400 0.031 0.000 0.777 285 E CB 1.752 31.465 29.700 0.020 0.000 1.205 285 E HN 0.393 nan 8.360 nan 0.000 0.414 286 I N 2.076 122.832 120.570 0.309 0.000 2.416 286 I HA 0.190 4.358 4.170 -0.004 0.000 0.288 286 I C 1.264 177.466 176.117 0.141 0.000 1.051 286 I CA 0.877 62.321 61.300 0.240 0.000 1.375 286 I CB 0.615 38.700 38.000 0.142 0.000 1.407 286 I HN 0.974 nan 8.210 nan 0.000 0.516 287 G N 5.701 114.569 108.800 0.114 0.000 2.144 287 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.218 287 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.218 287 G C 1.330 176.267 174.900 0.060 0.000 0.988 287 G CA 0.374 45.519 45.100 0.074 0.000 0.659 287 G HN 0.688 nan 8.290 nan 0.000 0.522 288 R N 0.155 120.696 120.500 0.069 0.000 2.103 288 R HA -0.102 4.235 4.340 -0.004 0.000 0.242 288 R C 0.824 177.147 176.300 0.037 0.000 1.142 288 R CA 2.006 58.134 56.100 0.047 0.000 0.960 288 R CB -0.160 30.169 30.300 0.049 0.000 0.858 288 R HN 0.623 nan 8.270 nan 0.000 0.439 289 N N -0.906 117.819 118.700 0.040 0.000 2.335 289 N HA 0.133 4.871 4.740 -0.004 0.000 0.304 289 N C -0.142 175.382 175.510 0.022 0.000 1.135 289 N CA -0.600 52.467 53.050 0.028 0.000 0.817 289 N CB 1.797 40.300 38.487 0.026 0.000 1.294 289 N HN -0.086 nan 8.380 nan 0.000 0.497 290 L N 0.876 122.106 121.223 0.013 0.000 2.179 290 L HA 0.295 4.633 4.340 -0.004 0.000 0.208 290 L C -0.415 176.456 176.870 0.001 0.000 1.096 290 L CA 1.483 56.327 54.840 0.007 0.000 0.779 290 L CB -0.046 42.015 42.059 0.003 0.000 0.922 290 L HN 0.452 nan 8.230 nan 0.000 0.443 291 L N 0.001 121.222 121.223 -0.003 0.000 2.334 291 L HA 0.358 4.696 4.340 -0.004 0.000 0.273 291 L C 0.129 176.989 176.870 -0.017 0.000 1.013 291 L CA -0.865 53.965 54.840 -0.015 0.000 0.816 291 L CB 1.508 43.554 42.059 -0.022 0.000 1.278 291 L HN -0.151 nan 8.230 nan 0.000 0.431 292 K N 1.083 121.463 120.400 -0.033 0.000 2.295 292 K HA 0.239 4.557 4.320 -0.004 0.000 0.270 292 K C -0.299 176.266 176.600 -0.059 0.000 1.011 292 K CA -0.481 55.782 56.287 -0.039 0.000 0.953 292 K CB 1.376 33.842 32.500 -0.058 0.000 0.956 292 K HN 0.447 nan 8.250 nan 0.000 0.477 293 V N 0.844 120.731 119.914 -0.045 0.000 3.032 293 V HA 0.071 4.189 4.120 -0.004 0.000 0.307 293 V C -2.184 173.848 176.094 -0.103 0.000 1.097 293 V CA -1.398 60.872 62.300 -0.051 0.000 1.191 293 V CB -0.303 31.504 31.823 -0.026 0.000 0.964 293 V HN 0.621 nan 8.190 nan 0.000 0.494 294 P HA 0.187 nan 4.420 nan 0.000 0.271 294 P C -0.806 176.435 177.300 -0.097 0.000 1.233 294 P CA -0.087 62.937 63.100 -0.127 0.000 0.789 294 P CB 0.046 31.716 31.700 -0.050 0.000 0.951 295 Y N -0.396 119.869 120.300 -0.057 0.000 2.712 295 Y HA -0.050 4.498 4.550 -0.004 0.000 0.333 295 Y C 1.496 177.348 175.900 -0.079 0.000 1.225 295 Y CA -0.061 57.988 58.100 -0.086 0.000 1.499 295 Y CB -0.791 37.659 38.460 -0.016 0.000 1.288 295 Y HN 0.487 nan 8.280 nan 0.000 0.575 296 C N 1.639 120.976 119.300 0.062 0.000 4.259 296 C HA -0.175 4.283 4.460 -0.004 0.000 0.294 296 C C 1.097 176.075 174.990 -0.019 0.000 1.459 296 C CA -0.141 58.873 59.018 -0.007 0.000 2.016 296 C CB -2.654 25.085 27.740 -0.000 0.000 1.274 296 C HN 1.006 nan 8.230 nan 0.000 0.792 297 A N -0.293 122.514 122.820 -0.021 0.000 2.546 297 A HA 0.427 4.745 4.320 -0.004 0.000 0.243 297 A C -0.310 177.261 177.584 -0.023 0.000 1.063 297 A CA 0.440 52.465 52.037 -0.020 0.000 0.757 297 A CB 0.157 19.144 19.000 -0.022 0.000 0.991 297 A HN 1.129 nan 8.150 nan 0.000 0.503 298 L N 3.199 124.415 121.223 -0.013 0.000 2.333 298 L HA 0.732 5.070 4.340 -0.004 0.000 0.280 298 L C 0.374 177.277 176.870 0.055 0.000 1.004 298 L CA 0.232 55.066 54.840 -0.009 0.000 0.820 298 L CB 1.615 43.637 42.059 -0.062 0.000 1.247 298 L HN 0.719 nan 8.230 nan 0.000 0.416 299 G N 3.435 112.297 108.800 0.103 0.000 2.420 299 G HA2 0.799 4.757 3.960 -0.004 0.000 0.331 299 G HA3 0.799 4.757 3.960 -0.004 0.000 0.331 299 G C -1.576 173.484 174.900 0.266 0.000 1.168 299 G CA -0.241 44.947 45.100 0.147 0.000 0.936 299 G HN 0.956 nan 8.290 nan 0.000 0.479 300 A N 1.612 124.596 122.820 0.272 0.000 2.422 300 A HA 0.840 5.158 4.320 -0.004 0.000 0.302 300 A C -0.449 177.269 177.584 0.223 0.000 1.041 300 A CA -0.611 51.638 52.037 0.353 0.000 0.708 300 A CB 1.431 20.775 19.000 0.573 0.000 1.257 300 A HN 0.642 nan 8.150 nan 0.000 0.414 301 M N 1.521 121.211 119.600 0.151 0.000 2.530 301 M HA 0.563 5.041 4.480 -0.004 0.000 0.307 301 M C -0.367 176.027 176.300 0.157 0.000 1.161 301 M CA -0.367 55.020 55.300 0.146 0.000 0.903 301 M CB 2.721 35.376 32.600 0.090 0.000 1.711 301 M HN 0.763 nan 8.290 nan 0.000 0.451 302 R N 0.191 120.763 120.500 0.120 0.000 2.744 302 R HA 0.905 5.243 4.340 -0.004 0.000 0.279 302 R C -0.488 175.772 176.300 -0.066 0.000 0.977 302 R CA -0.751 55.308 56.100 -0.068 0.000 0.906 302 R CB 2.615 32.635 30.300 -0.466 0.000 1.197 302 R HN 0.972 nan 8.270 nan 0.000 0.463 303 G N 1.100 109.626 108.800 -0.456 0.000 2.341 303 G HA2 0.128 4.086 3.960 -0.004 0.000 0.299 303 G HA3 0.128 4.086 3.960 -0.004 0.000 0.299 303 G C -1.508 172.758 174.900 -1.056 0.000 1.274 303 G CA -0.933 43.589 45.100 -0.964 0.000 0.853 303 G HN 0.309 nan 8.290 nan 0.000 0.493 304 K N 1.154 120.929 120.400 -1.041 0.000 2.219 304 K HA 0.394 4.712 4.320 -0.004 0.000 0.258 304 K C -2.062 174.216 176.600 -0.535 0.000 1.008 304 K CA -0.921 54.763 56.287 -1.005 0.000 0.928 304 K CB 0.743 32.850 32.500 -0.656 0.000 0.983 304 K HN 0.346 nan 8.250 nan 0.000 0.484 305 P HA 0.074 nan 4.420 nan 0.000 0.277 305 P C -1.118 175.974 177.300 -0.346 0.000 1.240 305 P CA -0.488 62.381 63.100 -0.385 0.000 0.798 305 P CB 0.421 32.020 31.700 -0.168 0.000 0.979 306 W N 1.477 122.782 121.300 0.008 0.000 2.529 306 W HA 0.153 4.811 4.660 -0.002 0.000 0.319 306 W C 0.222 176.787 176.519 0.077 0.000 1.362 306 W CA -0.081 57.277 57.345 0.021 0.000 1.348 306 W CB 0.258 29.736 29.460 0.030 0.000 1.403 306 W HN 0.141 nan 8.180 nan 0.000 0.519 307 D N 2.535 123.078 120.400 0.238 0.000 2.278 307 D HA 0.196 4.834 4.640 -0.004 0.000 0.245 307 D C -0.542 175.862 176.300 0.173 0.000 1.052 307 D CA -0.599 53.513 54.000 0.186 0.000 0.834 307 D CB 2.538 43.377 40.800 0.066 0.000 1.194 307 D HN -0.060 nan 8.370 nan 0.000 0.481 308 V N 2.823 122.848 119.914 0.185 0.000 2.450 308 V HA 0.132 4.250 4.120 -0.004 0.000 0.281 308 V C 0.662 176.831 176.094 0.124 0.000 1.019 308 V CA 0.095 62.474 62.300 0.132 0.000 1.062 308 V CB 0.558 32.455 31.823 0.124 0.000 0.979 308 V HN 0.370 nan 8.190 nan 0.000 0.477 309 V N 2.436 122.437 119.914 0.145 0.000 3.141 309 V HA 0.702 4.820 4.120 -0.004 0.000 0.312 309 V C 0.048 176.269 176.094 0.211 0.000 1.157 309 V CA -0.874 61.519 62.300 0.155 0.000 1.041 309 V CB 2.025 33.927 31.823 0.131 0.000 1.071 309 V HN 0.641 nan 8.190 nan 0.000 0.441 310 S N 2.670 118.490 115.700 0.200 0.000 2.537 310 S HA 0.385 4.853 4.470 -0.004 0.000 0.286 310 S C -1.987 172.797 174.600 0.306 0.000 1.299 310 S CA -0.384 57.937 58.200 0.203 0.000 1.067 310 S CB 0.026 63.321 63.200 0.157 0.000 0.864 310 S HN 0.812 nan 8.310 nan 0.000 0.494 311 P HA 0.186 nan 4.420 nan 0.000 0.270 311 P C -1.913 175.432 177.300 0.075 0.000 1.223 311 P CA -1.306 61.920 63.100 0.211 0.000 0.785 311 P CB -0.038 31.724 31.700 0.104 0.000 0.923 312 P HA -0.004 nan 4.420 nan 0.000 0.237 312 P C -0.062 177.183 177.300 -0.092 0.000 1.178 312 P CA 0.615 63.646 63.100 -0.115 0.000 0.766 312 P CB -0.126 31.366 31.700 -0.347 0.000 0.876 313 C N -1.621 117.611 119.300 -0.115 0.000 2.779 313 C HA 0.831 5.289 4.460 -0.004 0.000 0.314 313 C C -2.683 172.275 174.990 -0.053 0.000 1.231 313 C CA -2.750 56.214 59.018 -0.090 0.000 1.652 313 C CB 1.468 29.127 27.740 -0.134 0.000 2.198 313 C HN -0.013 nan 8.230 nan 0.000 0.483 314 P HA 0.433 nan 4.420 nan 0.000 0.273 314 P C -2.177 175.110 177.300 -0.022 0.000 1.250 314 P CA -0.430 62.660 63.100 -0.017 0.000 0.793 314 P CB -0.344 31.348 31.700 -0.014 0.000 1.011 315 P HA 0.252 nan 4.420 nan 0.000 0.297 315 P C -0.663 176.633 177.300 -0.007 0.000 1.303 315 P CA -0.214 62.883 63.100 -0.006 0.000 0.753 315 P CB 0.530 32.233 31.700 0.006 0.000 1.281 316 S N -1.326 114.374 115.700 0.000 0.000 2.564 316 S HA 0.722 5.190 4.470 -0.004 0.000 0.274 316 S C -1.291 173.323 174.600 0.022 0.000 1.124 316 S CA -0.801 57.403 58.200 0.007 0.000 0.869 316 S CB 0.554 63.755 63.200 0.001 0.000 1.105 316 S HN 0.479 nan 8.310 nan 0.000 0.472 317 I N 4.056 124.645 120.570 0.031 0.000 2.656 317 I HA 0.536 4.704 4.170 -0.004 0.000 0.292 317 I C -1.717 174.431 176.117 0.053 0.000 1.144 317 I CA -0.549 60.774 61.300 0.039 0.000 1.038 317 I CB 1.757 39.773 38.000 0.028 0.000 1.244 317 I HN 0.900 nan 8.210 nan 0.000 0.420 318 N N 4.359 123.098 118.700 0.065 0.000 2.357 318 N HA 0.446 5.184 4.740 -0.004 0.000 0.284 318 N C -1.263 174.282 175.510 0.059 0.000 1.236 318 N CA -0.566 52.526 53.050 0.070 0.000 0.774 318 N CB 2.061 40.606 38.487 0.097 0.000 1.534 318 N HN 0.539 nan 8.380 nan 0.000 0.478 319 S N -0.029 115.699 115.700 0.048 0.000 2.738 319 S HA 0.525 4.993 4.470 -0.004 0.000 0.284 319 S C 0.429 175.052 174.600 0.037 0.000 1.146 319 S CA -0.537 57.685 58.200 0.037 0.000 0.997 319 S CB 0.697 63.912 63.200 0.026 0.000 1.081 319 S HN 0.808 nan 8.310 nan 0.000 0.553 320 S N -0.003 115.714 115.700 0.027 0.000 2.669 320 S HA 0.698 5.166 4.470 -0.004 0.000 0.270 320 S C -0.182 174.425 174.600 0.011 0.000 1.225 320 S CA -0.595 57.616 58.200 0.019 0.000 0.991 320 S CB 0.982 64.189 63.200 0.012 0.000 0.987 320 S HN 1.065 nan 8.310 nan 0.000 0.552 321 S N -0.243 115.459 115.700 0.003 0.000 2.603 321 S HA 0.607 5.074 4.470 -0.004 0.000 0.274 321 S C -0.014 174.588 174.600 0.002 0.000 1.168 321 S CA -0.387 57.816 58.200 0.005 0.000 0.963 321 S CB 0.575 63.779 63.200 0.005 0.000 1.078 321 S HN 1.245 nan 8.310 nan 0.000 0.477 322 G N 2.199 111.008 108.800 0.015 0.000 2.588 322 G HA2 0.492 4.450 3.960 -0.004 0.000 0.281 322 G HA3 0.492 4.450 3.960 -0.004 0.000 0.281 322 G C -0.546 174.387 174.900 0.056 0.000 1.236 322 G CA -0.653 44.460 45.100 0.021 0.000 0.969 322 G HN 0.761 nan 8.290 nan 0.000 0.504 323 R N -0.561 119.976 120.500 0.063 0.000 2.229 323 R HA 0.345 4.683 4.340 -0.004 0.000 0.328 323 R C -0.879 175.518 176.300 0.161 0.000 1.009 323 R CA -0.665 55.497 56.100 0.103 0.000 0.864 323 R CB 0.476 30.819 30.300 0.070 0.000 1.085 323 R HN 0.341 nan 8.270 nan 0.000 0.453 324 F N 3.234 123.210 119.950 0.043 0.000 2.429 324 F HA 0.179 4.703 4.527 -0.004 0.000 0.348 324 F C -0.224 175.615 175.800 0.065 0.000 1.109 324 F CA -0.542 57.488 58.000 0.051 0.000 1.232 324 F CB 0.991 40.032 39.000 0.067 0.000 1.157 324 F HN 0.452 nan 8.300 nan 0.000 0.564 325 D N 7.103 127.046 120.400 -0.761 0.000 2.461 325 D HA 0.088 4.726 4.640 -0.004 0.000 0.240 325 D C 0.956 176.589 176.300 -1.113 0.000 1.094 325 D CA -0.618 52.962 54.000 -0.701 0.000 0.868 325 D CB 0.252 40.801 40.800 -0.418 0.000 1.062 325 D HN 0.662 nan 8.370 nan 0.000 0.530 326 W N 4.443 125.229 121.300 -0.858 0.000 2.387 326 W HA -0.135 4.523 4.660 -0.004 0.000 0.272 326 W C 0.686 177.048 176.519 -0.261 0.000 1.224 326 W CA 0.073 57.091 57.345 -0.545 0.000 1.210 326 W CB -0.590 28.797 29.460 -0.121 0.000 1.125 326 W HN 0.321 nan 8.180 nan 0.000 0.572 327 R N 1.493 121.377 120.500 -1.027 0.000 2.241 327 R HA -0.108 4.230 4.340 -0.004 0.000 0.224 327 R C 2.218 178.296 176.300 -0.369 0.000 1.101 327 R CA 1.828 57.394 56.100 -0.889 0.000 0.995 327 R CB -0.743 28.967 30.300 -0.982 0.000 0.870 327 R HN 0.440 nan 8.270 nan 0.000 0.463 328 I N -1.926 118.471 120.570 -0.288 0.000 2.756 328 I HA -0.127 4.041 4.170 -0.004 0.000 0.262 328 I C 1.518 177.637 176.117 0.005 0.000 1.225 328 I CA 1.420 62.651 61.300 -0.114 0.000 1.472 328 I CB -0.218 37.742 38.000 -0.067 0.000 1.094 328 I HN -0.002 nan 8.210 nan 0.000 0.454 329 L N 1.289 122.553 121.223 0.068 0.000 2.291 329 L HA 0.116 4.454 4.340 -0.004 0.000 0.214 329 L C 1.428 178.361 176.870 0.105 0.000 1.120 329 L CA 0.403 55.332 54.840 0.149 0.000 0.799 329 L CB -0.503 41.712 42.059 0.260 0.000 0.925 329 L HN 0.387 nan 8.230 nan 0.000 0.446 330 I N 0.000 120.608 120.570 0.063 0.000 2.984 330 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 330 I CA 0.000 61.332 61.300 0.053 0.000 1.566 330 I CB 0.000 38.038 38.000 0.063 0.000 1.214 330 I HN 0.000 nan 8.210 nan 0.000 0.494