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 2agy_1_B DATA FIRST_RESID 73 DATA SEQUENCE REVLTGGHSV SAPQENRIYV MDSVFMHLTE SRVHVYDYTN GKFLGMVPTA DATA SEQUENCE FNGHVQVSND GKKIYTMTTY HERITRGKRS DVVEVWDADK LTFEKEISLP DATA SEQUENCE PKRVQGLNYD GLFRQTTDGK FIVLQNASPA TSIGIVDVAK GDYVEDVTAA DATA SEQUENCE AGcWSVIPQP NRPRSFMTIc GDGGLLTINL GEDGKVASQS RSKQMFSVKD DATA SEQUENCE DPIFIAPALD KDKAHFVSYY GNVYSADFSG DEVKVDGPWS LLNDEDKAKN DATA SEQUENCE WVPGGYNLVG LHRASGRMYV FMHPDGKEGT HKFPAAEIWV MDTKTKQRVA DATA SEQUENCE RIPGRDALSM TIDQQRNLML TLDGGNVNVY DISQPEPKLL RTIEGAAEAS DATA SEQUENCE LQVQFHPVGG T 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 73 R HA 0.000 nan 4.340 nan 0.000 0.208 73 R C 0.000 176.304 176.300 0.007 0.000 0.893 73 R CA 0.000 56.103 56.100 0.006 0.000 0.921 73 R CB 0.000 30.302 30.300 0.004 0.000 0.687 74 E N 1.055 121.260 120.200 0.008 0.000 2.222 74 E HA 0.548 4.901 4.350 0.005 0.000 0.267 74 E C -1.200 175.409 176.600 0.015 0.000 0.963 74 E CA -0.897 55.509 56.400 0.011 0.000 0.837 74 E CB 2.955 32.661 29.700 0.009 0.000 1.183 74 E HN -0.032 nan 8.360 nan 0.000 0.403 75 V N 2.211 122.137 119.914 0.021 0.000 2.686 75 V HA 0.186 4.309 4.120 0.005 0.000 0.306 75 V C -0.837 175.280 176.094 0.038 0.000 1.065 75 V CA -0.933 61.383 62.300 0.026 0.000 0.894 75 V CB 1.659 33.498 31.823 0.026 0.000 1.004 75 V HN 0.500 nan 8.190 nan 0.000 0.424 76 L N 5.330 126.576 121.223 0.038 0.000 2.410 76 L HA 0.645 4.988 4.340 0.005 0.000 0.273 76 L C 0.487 177.400 176.870 0.070 0.000 1.152 76 L CA 1.029 55.900 54.840 0.053 0.000 0.855 76 L CB 1.024 43.108 42.059 0.043 0.000 1.129 76 L HN 0.985 nan 8.230 nan 0.000 0.463 77 T N 1.826 116.454 114.554 0.124 0.000 2.907 77 T HA 0.893 5.246 4.350 0.005 0.000 0.292 77 T C 0.021 174.814 174.700 0.154 0.000 1.043 77 T CA -0.260 61.916 62.100 0.127 0.000 1.003 77 T CB 1.574 70.544 68.868 0.171 0.000 1.084 77 T HN 0.784 nan 8.240 nan 0.000 0.483 78 G N -0.956 107.844 108.800 -0.002 0.000 2.971 78 G HA2 0.610 4.573 3.960 0.005 0.000 0.235 78 G HA3 0.610 4.573 3.960 0.005 0.000 0.235 78 G C 0.834 175.530 174.900 -0.341 0.000 1.351 78 G CA -0.545 44.530 45.100 -0.042 0.000 1.039 78 G HN 1.986 nan 8.290 nan 0.000 0.563 79 G N -1.625 107.060 108.800 -0.193 0.000 2.143 79 G HA2 -0.218 3.745 3.960 0.005 0.000 0.249 79 G HA3 -0.218 3.745 3.960 0.005 0.000 0.249 79 G C 0.344 175.112 174.900 -0.220 0.000 0.981 79 G CA 0.495 45.476 45.100 -0.198 0.000 0.665 79 G HN 0.789 nan 8.290 nan 0.000 0.528 80 H N 0.521 119.609 119.070 0.030 0.000 2.505 80 H HA 0.562 5.121 4.556 0.005 0.000 0.351 80 H C 0.507 175.852 175.328 0.028 0.000 1.151 80 H CA 0.451 56.513 56.048 0.024 0.000 1.339 80 H CB 1.376 31.149 29.762 0.019 0.000 1.483 80 H HN 0.210 nan 8.280 nan 0.000 0.558 81 S N 0.602 116.396 115.700 0.157 0.000 2.632 81 S HA 0.159 4.632 4.470 0.005 0.000 0.271 81 S C 0.316 174.956 174.600 0.066 0.000 1.260 81 S CA -0.891 57.363 58.200 0.091 0.000 1.010 81 S CB 1.354 64.591 63.200 0.062 0.000 0.965 81 S HN 0.298 nan 8.310 nan 0.000 0.534 82 V N 3.073 123.009 119.914 0.037 0.000 2.720 82 V HA -0.034 4.089 4.120 0.005 0.000 0.307 82 V C 1.639 177.720 176.094 -0.022 0.000 1.071 82 V CA 0.782 63.078 62.300 -0.006 0.000 1.199 82 V CB 0.808 32.618 31.823 -0.021 0.000 0.900 82 V HN 1.139 nan 8.190 nan 0.000 0.494 83 S N 3.334 119.008 115.700 -0.043 0.000 2.436 83 S HA 0.158 4.631 4.470 0.005 0.000 0.228 83 S C 0.817 175.387 174.600 -0.050 0.000 1.014 83 S CA 0.411 58.585 58.200 -0.044 0.000 0.950 83 S CB 0.054 63.222 63.200 -0.053 0.000 0.784 83 S HN 1.079 nan 8.310 nan 0.000 0.504 84 A N 2.951 125.731 122.820 -0.065 0.000 2.312 84 A HA 0.748 5.071 4.320 0.005 0.000 0.328 84 A C -2.521 175.020 177.584 -0.072 0.000 1.158 84 A CA -2.237 49.758 52.037 -0.071 0.000 0.821 84 A CB 0.494 19.441 19.000 -0.087 0.000 1.170 84 A HN 0.327 nan 8.150 nan 0.000 0.490 85 P HA 0.088 nan 4.420 nan 0.000 0.272 85 P C 0.197 177.438 177.300 -0.099 0.000 1.230 85 P CA -0.034 63.025 63.100 -0.069 0.000 0.788 85 P CB 0.625 32.297 31.700 -0.047 0.000 0.949 86 Q N 0.661 120.368 119.800 -0.155 0.000 2.112 86 Q HA -0.210 4.133 4.340 0.005 0.000 0.206 86 Q C 1.801 177.723 176.000 -0.130 0.000 0.987 86 Q CA 1.709 57.313 55.803 -0.331 0.000 0.858 86 Q CB -0.164 28.269 28.738 -0.508 0.000 0.905 86 Q HN 0.619 nan 8.270 nan 0.000 0.420 87 E N 0.260 120.456 120.200 -0.007 0.000 2.472 87 E HA -0.155 4.198 4.350 0.005 0.000 0.200 87 E C 0.593 177.314 176.600 0.203 0.000 1.046 87 E CA 0.818 57.289 56.400 0.117 0.000 0.871 87 E CB -0.106 29.645 29.700 0.085 0.000 0.806 87 E HN 0.301 nan 8.360 nan 0.000 0.533 88 N N 0.574 119.321 118.700 0.079 0.000 2.299 88 N HA 0.073 4.816 4.740 0.005 0.000 0.187 88 N C -0.092 175.495 175.510 0.128 0.000 1.099 88 N CA 0.079 53.124 53.050 -0.009 0.000 0.867 88 N CB 0.354 38.754 38.487 -0.145 0.000 0.974 88 N HN 0.134 nan 8.380 nan 0.000 0.477 89 R N 0.737 121.332 120.500 0.158 0.000 2.404 89 R HA 0.526 4.869 4.340 0.005 0.000 0.291 89 R C 0.116 176.455 176.300 0.065 0.000 1.025 89 R CA -0.468 55.648 56.100 0.026 0.000 0.991 89 R CB 1.478 31.720 30.300 -0.097 0.000 1.053 89 R HN 0.120 nan 8.270 nan 0.000 0.479 90 I N -1.663 118.805 120.570 -0.169 0.000 3.042 90 I HA 0.515 4.688 4.170 0.005 0.000 0.310 90 I C -1.363 174.449 176.117 -0.507 0.000 1.117 90 I CA -1.315 59.836 61.300 -0.248 0.000 1.003 90 I CB 2.025 39.885 38.000 -0.234 0.000 1.228 90 I HN 0.431 nan 8.210 nan 0.000 0.443 91 Y N 2.878 123.189 120.300 0.018 0.000 2.326 91 Y HA 0.589 5.142 4.550 0.005 0.000 0.329 91 Y C -0.507 175.402 175.900 0.015 0.000 0.973 91 Y CA -0.932 57.186 58.100 0.031 0.000 1.162 91 Y CB 2.139 40.605 38.460 0.010 0.000 1.147 91 Y HN 0.268 nan 8.280 nan 0.000 0.456 92 V N 5.235 125.244 119.914 0.157 0.000 2.328 92 V HA 0.233 4.356 4.120 0.005 0.000 0.278 92 V C -0.065 176.050 176.094 0.035 0.000 1.021 92 V CA -0.726 61.630 62.300 0.093 0.000 0.838 92 V CB 1.142 33.049 31.823 0.139 0.000 0.999 92 V HN 0.704 nan 8.190 nan 0.000 0.447 93 M N 4.900 124.488 119.600 -0.020 0.000 2.201 93 M HA 0.328 4.811 4.480 0.005 0.000 0.345 93 M C -0.354 175.862 176.300 -0.139 0.000 1.352 93 M CA -0.178 55.070 55.300 -0.086 0.000 1.218 93 M CB 0.073 32.616 32.600 -0.095 0.000 1.512 93 M HN 0.568 nan 8.290 nan 0.000 0.447 94 D N 2.374 122.653 120.400 -0.203 0.000 2.380 94 D HA 0.160 4.803 4.640 0.005 0.000 0.230 94 D C 0.885 177.088 176.300 -0.162 0.000 1.154 94 D CA 0.179 54.060 54.000 -0.199 0.000 0.859 94 D CB 0.990 41.594 40.800 -0.327 0.000 1.045 94 D HN 0.753 nan 8.370 nan 0.000 0.495 95 S N 2.236 117.857 115.700 -0.132 0.000 2.419 95 S HA -0.140 4.333 4.470 0.005 0.000 0.233 95 S C 1.140 175.707 174.600 -0.055 0.000 1.016 95 S CA 0.506 58.641 58.200 -0.108 0.000 0.974 95 S CB -0.448 62.703 63.200 -0.081 0.000 0.786 95 S HN 0.511 nan 8.310 nan 0.000 0.492 96 V N 1.602 121.503 119.914 -0.022 0.000 5.830 96 V HA -0.237 3.886 4.120 0.005 0.000 0.274 96 V C 0.808 176.921 176.094 0.032 0.000 0.632 96 V CA 0.989 63.304 62.300 0.024 0.000 0.594 96 V CB -3.003 28.841 31.823 0.036 0.000 0.249 96 V HN 0.611 nan 8.190 nan 0.000 0.697 97 F N 0.655 120.543 119.950 -0.104 0.000 2.192 97 F HA -0.202 4.319 4.527 -0.009 0.000 0.301 97 F C 2.091 177.814 175.800 -0.129 0.000 1.079 97 F CA 2.456 60.386 58.000 -0.117 0.000 1.303 97 F CB 0.062 38.991 39.000 -0.118 0.000 1.024 97 F HN 0.339 nan 8.300 nan 0.000 0.494 98 M N -1.021 118.523 119.600 -0.093 0.000 2.358 98 M HA -0.141 4.342 4.480 0.005 0.000 0.264 98 M C 0.128 175.966 176.300 -0.771 0.000 1.064 98 M CA 1.506 56.593 55.300 -0.356 0.000 1.093 98 M CB -0.912 31.526 32.600 -0.271 0.000 1.401 98 M HN 0.134 nan 8.290 nan 0.000 0.440 99 H N -0.605 118.423 119.070 -0.070 0.000 2.597 99 H HA 0.178 4.738 4.556 0.007 0.000 0.225 99 H C 0.628 175.924 175.328 -0.054 0.000 1.422 99 H CA -0.394 55.623 56.048 -0.051 0.000 1.335 99 H CB 0.254 30.007 29.762 -0.016 0.000 1.783 99 H HN 0.092 nan 8.280 nan 0.000 0.513 100 L N 2.010 123.193 121.223 -0.066 0.000 2.362 100 L HA -0.076 4.267 4.340 0.005 0.000 0.219 100 L C 2.226 179.098 176.870 0.003 0.000 1.134 100 L CA 1.745 56.509 54.840 -0.126 0.000 0.807 100 L CB -0.319 41.545 42.059 -0.325 0.000 0.927 100 L HN 0.420 nan 8.230 nan 0.000 0.447 101 T N -4.189 110.473 114.554 0.181 0.000 3.163 101 T HA -0.083 4.270 4.350 0.005 0.000 0.260 101 T C 1.214 175.983 174.700 0.114 0.000 1.156 101 T CA 0.767 63.007 62.100 0.233 0.000 1.072 101 T CB -0.294 68.693 68.868 0.199 0.000 0.937 101 T HN 0.499 nan 8.240 nan 0.000 0.528 102 E N 1.870 122.115 120.200 0.075 0.000 2.989 102 E HA 0.219 4.572 4.350 0.005 0.000 0.207 102 E C -0.063 176.546 176.600 0.015 0.000 0.989 102 E CA -0.367 56.065 56.400 0.052 0.000 1.186 102 E CB 0.469 30.205 29.700 0.059 0.000 1.141 102 E HN 0.634 nan 8.360 nan 0.000 0.454 103 S N 1.253 116.935 115.700 -0.029 0.000 2.576 103 S HA 0.238 4.711 4.470 0.005 0.000 0.272 103 S C 0.226 174.777 174.600 -0.081 0.000 1.352 103 S CA -0.431 57.722 58.200 -0.078 0.000 1.021 103 S CB 1.088 64.210 63.200 -0.131 0.000 0.887 103 S HN 0.391 nan 8.310 nan 0.000 0.542 104 R N -0.411 120.008 120.500 -0.134 0.000 2.712 104 R HA 0.481 4.824 4.340 0.005 0.000 0.272 104 R C -2.238 173.937 176.300 -0.209 0.000 1.032 104 R CA -0.898 55.118 56.100 -0.140 0.000 0.874 104 R CB 0.447 30.708 30.300 -0.064 0.000 1.256 104 R HN 0.496 nan 8.270 nan 0.000 0.468 105 V N 1.800 121.630 119.914 -0.141 0.000 2.407 105 V HA 0.390 4.513 4.120 0.005 0.000 0.278 105 V C 0.002 176.123 176.094 0.044 0.000 1.037 105 V CA -0.593 61.665 62.300 -0.071 0.000 0.900 105 V CB 0.861 32.672 31.823 -0.021 0.000 0.983 105 V HN 0.651 nan 8.190 nan 0.000 0.459 106 H N 2.494 121.628 119.070 0.106 0.000 2.517 106 H HA 0.552 5.112 4.556 0.007 0.000 0.317 106 H C -0.623 174.685 175.328 -0.032 0.000 1.080 106 H CA -0.869 55.240 56.048 0.101 0.000 1.301 106 H CB 1.862 31.843 29.762 0.364 0.000 1.425 106 H HN 0.474 nan 8.280 nan 0.000 0.471 107 V N 4.912 124.688 119.914 -0.231 0.000 2.370 107 V HA 0.181 4.304 4.120 0.005 0.000 0.279 107 V C -0.644 175.120 176.094 -0.550 0.000 1.029 107 V CA -0.536 61.539 62.300 -0.376 0.000 0.870 107 V CB 0.152 31.762 31.823 -0.354 0.000 0.984 107 V HN 0.654 nan 8.190 nan 0.000 0.451 108 Y N 1.391 121.515 120.300 -0.293 0.000 2.536 108 Y HA 0.441 4.994 4.550 0.004 0.000 0.347 108 Y C 0.144 175.954 175.900 -0.150 0.000 1.000 108 Y CA -0.896 57.098 58.100 -0.176 0.000 1.051 108 Y CB 1.821 40.241 38.460 -0.066 0.000 1.259 108 Y HN 0.556 nan 8.280 nan 0.000 0.468 109 D N 1.549 121.988 120.400 0.066 0.000 2.347 109 D HA 0.007 4.650 4.640 0.005 0.000 0.235 109 D C 0.313 176.634 176.300 0.036 0.000 1.149 109 D CA -0.204 53.793 54.000 -0.006 0.000 0.850 109 D CB 0.625 41.388 40.800 -0.061 0.000 1.061 109 D HN 0.623 nan 8.370 nan 0.000 0.487 110 Y N 1.781 122.100 120.300 0.031 0.000 2.509 110 Y HA -0.054 4.500 4.550 0.005 0.000 0.293 110 Y C 1.956 177.876 175.900 0.032 0.000 1.133 110 Y CA 1.199 59.310 58.100 0.018 0.000 1.283 110 Y CB -0.648 37.825 38.460 0.022 0.000 1.001 110 Y HN 0.288 nan 8.280 nan 0.000 0.555 111 T N -1.566 112.682 114.554 -0.510 0.000 3.023 111 T HA -0.066 4.287 4.350 0.005 0.000 0.266 111 T C 0.998 175.622 174.700 -0.126 0.000 1.093 111 T CA 1.084 62.971 62.100 -0.355 0.000 1.129 111 T CB -0.450 68.167 68.868 -0.417 0.000 0.899 111 T HN 0.624 nan 8.240 nan 0.000 0.491 112 N N -0.463 118.188 118.700 -0.082 0.000 2.036 112 N HA 0.250 4.993 4.740 0.005 0.000 0.228 112 N C 1.306 176.827 175.510 0.017 0.000 1.368 112 N CA 0.346 53.379 53.050 -0.029 0.000 0.846 112 N CB 0.000 38.465 38.487 -0.037 0.000 1.145 112 N HN 0.508 nan 8.380 nan 0.000 0.502 113 G N 0.756 109.588 108.800 0.053 0.000 2.162 113 G HA2 -0.366 3.597 3.960 0.005 0.000 0.260 113 G HA3 -0.366 3.597 3.960 0.005 0.000 0.260 113 G C -0.152 174.901 174.900 0.255 0.000 0.976 113 G CA 0.493 45.664 45.100 0.118 0.000 0.655 113 G HN 0.661 nan 8.290 nan 0.000 0.533 114 K N 0.029 120.527 120.400 0.164 0.000 2.368 114 K HA 0.454 4.777 4.320 0.005 0.000 0.282 114 K C -0.033 176.606 176.600 0.065 0.000 1.035 114 K CA -0.850 55.510 56.287 0.121 0.000 0.973 114 K CB 0.106 32.620 32.500 0.023 0.000 0.957 114 K HN 0.084 nan 8.250 nan 0.000 0.474 115 F N 5.926 125.743 119.950 -0.222 0.000 2.472 115 F HA 0.106 4.635 4.527 0.004 0.000 0.364 115 F C 0.343 175.931 175.800 -0.353 0.000 1.090 115 F CA -0.004 57.625 58.000 -0.618 0.000 1.188 115 F CB 0.438 39.115 39.000 -0.539 0.000 1.105 115 F HN 0.529 nan 8.300 nan 0.000 0.536 116 L N 5.046 125.751 121.223 -0.862 0.000 2.575 116 L HA 0.479 4.822 4.340 0.005 0.000 0.228 116 L C 0.998 177.544 176.870 -0.540 0.000 1.075 116 L CA 0.380 54.914 54.840 -0.511 0.000 0.867 116 L CB -0.206 41.634 42.059 -0.366 0.000 1.097 116 L HN 0.857 nan 8.230 nan 0.000 0.485 117 G N 0.517 108.715 108.800 -1.003 0.000 2.343 117 G HA2 0.366 4.329 3.960 0.005 0.000 0.289 117 G HA3 0.366 4.329 3.960 0.005 0.000 0.289 117 G C -1.542 173.074 174.900 -0.473 0.000 1.295 117 G CA -0.338 44.453 45.100 -0.515 0.000 0.869 117 G HN -0.036 nan 8.290 nan 0.000 0.522 118 M N -1.799 117.750 119.600 -0.086 0.000 2.603 118 M HA 0.784 5.267 4.480 0.005 0.000 0.275 118 M C -1.719 174.576 176.300 -0.009 0.000 1.226 118 M CA -1.105 54.220 55.300 0.043 0.000 0.870 118 M CB 2.192 34.969 32.600 0.295 0.000 1.716 118 M HN 0.681 nan 8.290 nan 0.000 0.482 119 V N 2.004 121.853 119.914 -0.108 0.000 2.483 119 V HA 0.581 4.704 4.120 0.005 0.000 0.297 119 V C -2.332 173.587 176.094 -0.291 0.000 1.027 119 V CA -1.342 60.716 62.300 -0.403 0.000 0.855 119 V CB 1.893 33.291 31.823 -0.709 0.000 0.995 119 V HN 0.714 nan 8.190 nan 0.000 0.424 120 P HA 0.225 nan 4.420 nan 0.000 0.276 120 P C 0.187 177.454 177.300 -0.055 0.000 1.230 120 P CA 0.044 63.122 63.100 -0.037 0.000 0.776 120 P CB 1.115 32.874 31.700 0.098 0.000 0.888 121 T N -0.909 113.617 114.554 -0.046 0.000 3.393 121 T HA 0.534 4.888 4.350 0.005 0.000 0.298 121 T C 0.716 175.365 174.700 -0.084 0.000 1.004 121 T CA 0.286 62.350 62.100 -0.059 0.000 0.956 121 T CB -0.457 68.350 68.868 -0.102 0.000 1.182 121 T HN 0.605 nan 8.240 nan 0.000 0.497 122 A N 1.890 124.683 122.820 -0.044 0.000 5.584 122 A HA -0.165 4.158 4.320 0.005 0.000 0.303 122 A C -0.031 177.545 177.584 -0.014 0.000 1.923 122 A CA 0.826 52.827 52.037 -0.061 0.000 0.717 122 A CB -1.742 17.058 19.000 -0.334 0.000 1.281 122 A HN 1.149 nan 8.150 nan 0.000 0.379 123 F N 2.347 122.203 119.950 -0.157 0.000 2.444 123 F HA 0.488 5.010 4.527 -0.009 0.000 0.360 123 F C 0.968 176.732 175.800 -0.059 0.000 1.106 123 F CA 0.530 58.482 58.000 -0.080 0.000 1.170 123 F CB -0.101 38.872 39.000 -0.045 0.000 1.113 123 F HN 1.018 nan 8.300 nan 0.000 0.521 124 N N 3.665 122.002 118.700 -0.605 0.000 2.688 124 N HA -0.183 4.560 4.740 0.005 0.000 0.258 124 N C -0.150 175.268 175.510 -0.152 0.000 1.016 124 N CA 0.743 53.508 53.050 -0.475 0.000 0.747 124 N CB -0.943 37.126 38.487 -0.698 0.000 0.895 124 N HN 1.003 nan 8.380 nan 0.000 0.543 125 G N 0.683 109.401 108.800 -0.138 0.000 2.544 125 G HA2 0.270 4.233 3.960 0.005 0.000 0.242 125 G HA3 0.270 4.233 3.960 0.005 0.000 0.242 125 G C -0.418 174.445 174.900 -0.062 0.000 1.247 125 G CA -0.239 44.816 45.100 -0.075 0.000 0.840 125 G HN 0.615 nan 8.290 nan 0.000 0.578 126 H N -1.034 117.908 119.070 -0.214 0.000 2.731 126 H HA 0.646 5.202 4.556 0.001 0.000 0.368 126 H C -0.956 174.320 175.328 -0.086 0.000 1.168 126 H CA -0.681 55.264 56.048 -0.171 0.000 1.181 126 H CB 2.620 32.212 29.762 -0.284 0.000 1.743 126 H HN 0.420 nan 8.280 nan 0.000 0.547 127 V N 1.765 121.834 119.914 0.257 0.000 3.012 127 V HA 0.313 4.436 4.120 0.005 0.000 0.307 127 V C -1.592 174.699 176.094 0.328 0.000 1.166 127 V CA -0.413 62.062 62.300 0.292 0.000 0.974 127 V CB 2.430 34.287 31.823 0.058 0.000 1.040 127 V HN 0.996 nan 8.190 nan 0.000 0.428 128 Q N 3.644 123.571 119.800 0.212 0.000 2.534 128 Q HA 0.790 5.133 4.340 0.005 0.000 0.290 128 Q C -2.145 173.728 176.000 -0.210 0.000 0.991 128 Q CA -0.933 54.855 55.803 -0.026 0.000 0.783 128 Q CB 2.411 31.088 28.738 -0.102 0.000 1.470 128 Q HN 0.486 nan 8.270 nan 0.000 0.406 129 V N 1.750 121.472 119.914 -0.319 0.000 2.547 129 V HA 0.397 4.520 4.120 0.005 0.000 0.299 129 V C 0.203 176.028 176.094 -0.449 0.000 1.040 129 V CA -0.472 61.534 62.300 -0.490 0.000 0.913 129 V CB 1.514 32.989 31.823 -0.581 0.000 0.992 129 V HN 0.913 nan 8.190 nan 0.000 0.449 130 S N 3.300 118.613 115.700 -0.645 0.000 2.563 130 S HA 0.029 4.502 4.470 0.005 0.000 0.284 130 S C 0.976 175.453 174.600 -0.206 0.000 1.331 130 S CA -0.252 57.680 58.200 -0.446 0.000 1.047 130 S CB 0.230 63.147 63.200 -0.472 0.000 0.859 130 S HN 0.695 nan 8.310 nan 0.000 0.514 131 N N 2.201 120.852 118.700 -0.082 0.000 2.205 131 N HA -0.130 4.614 4.740 0.005 0.000 0.186 131 N C 1.103 176.591 175.510 -0.036 0.000 1.015 131 N CA 1.600 54.622 53.050 -0.046 0.000 0.862 131 N CB -0.552 37.932 38.487 -0.006 0.000 0.986 131 N HN 0.945 nan 8.380 nan 0.000 0.429 132 D N -1.181 119.199 120.400 -0.033 0.000 2.349 132 D HA 0.090 4.733 4.640 0.005 0.000 0.224 132 D C 1.209 177.514 176.300 0.010 0.000 1.029 132 D CA 0.690 54.687 54.000 -0.006 0.000 0.879 132 D CB -0.445 40.356 40.800 0.002 0.000 0.906 132 D HN 0.213 nan 8.370 nan 0.000 0.528 133 G N 0.595 109.373 108.800 -0.036 0.000 2.184 133 G HA2 -0.389 3.574 3.960 0.005 0.000 0.264 133 G HA3 -0.389 3.574 3.960 0.005 0.000 0.264 133 G C 1.091 176.067 174.900 0.127 0.000 0.975 133 G CA 0.598 45.724 45.100 0.043 0.000 0.642 133 G HN 0.480 nan 8.290 nan 0.000 0.536 134 K N -0.734 119.677 120.400 0.019 0.000 2.284 134 K HA 0.137 4.460 4.320 0.005 0.000 0.198 134 K C 0.806 177.411 176.600 0.007 0.000 1.048 134 K CA 0.642 56.953 56.287 0.040 0.000 0.987 134 K CB 0.135 32.648 32.500 0.021 0.000 0.800 134 K HN 0.166 nan 8.250 nan 0.000 0.486 135 K N 0.850 121.179 120.400 -0.117 0.000 2.385 135 K HA 0.436 4.759 4.320 0.005 0.000 0.248 135 K C -0.570 175.823 176.600 -0.346 0.000 0.955 135 K CA -0.587 55.603 56.287 -0.161 0.000 0.816 135 K CB 2.198 34.609 32.500 -0.149 0.000 1.250 135 K HN -0.083 nan 8.250 nan 0.000 0.434 136 I N 2.200 122.664 120.570 -0.176 0.000 2.377 136 I HA 0.317 4.490 4.170 0.005 0.000 0.293 136 I C -0.553 175.565 176.117 0.002 0.000 0.987 136 I CA -0.862 60.306 61.300 -0.220 0.000 1.185 136 I CB 0.779 38.703 38.000 -0.126 0.000 1.341 136 I HN 0.364 nan 8.210 nan 0.000 0.455 137 Y N 3.978 124.330 120.300 0.086 0.000 2.328 137 Y HA 0.438 4.991 4.550 0.004 0.000 0.337 137 Y C 0.765 176.873 175.900 0.347 0.000 1.008 137 Y CA -0.951 57.287 58.100 0.231 0.000 1.129 137 Y CB 1.866 40.416 38.460 0.152 0.000 1.185 137 Y HN 0.512 nan 8.280 nan 0.000 0.476 138 T N 1.264 116.118 114.554 0.501 0.000 2.942 138 T HA 0.682 5.035 4.350 0.005 0.000 0.289 138 T C -0.728 174.041 174.700 0.114 0.000 1.044 138 T CA -1.032 61.231 62.100 0.271 0.000 1.023 138 T CB 2.195 71.131 68.868 0.112 0.000 1.123 138 T HN 0.699 nan 8.240 nan 0.000 0.512 139 M N 1.966 121.405 119.600 -0.269 0.000 2.327 139 M HA 0.600 5.083 4.480 0.005 0.000 0.298 139 M C -1.162 175.015 176.300 -0.206 0.000 1.065 139 M CA -0.160 54.915 55.300 -0.376 0.000 0.916 139 M CB 1.980 33.980 32.600 -1.000 0.000 1.630 139 M HN 1.035 nan 8.290 nan 0.000 0.442 140 T N 1.545 116.029 114.554 -0.118 0.000 2.711 140 T HA 0.631 4.984 4.350 0.005 0.000 0.302 140 T C -1.545 173.076 174.700 -0.133 0.000 1.373 140 T CA -0.313 61.705 62.100 -0.136 0.000 1.000 140 T CB 2.194 70.936 68.868 -0.209 0.000 1.483 140 T HN 0.693 nan 8.240 nan 0.000 0.499 141 T N 2.056 116.515 114.554 -0.158 0.000 2.848 141 T HA 0.691 5.044 4.350 0.005 0.000 0.285 141 T C -1.594 172.943 174.700 -0.273 0.000 0.995 141 T CA -0.240 61.787 62.100 -0.122 0.000 0.970 141 T CB 0.578 69.473 68.868 0.045 0.000 0.976 141 T HN 0.438 nan 8.240 nan 0.000 0.441 142 Y N 1.445 121.702 120.300 -0.070 0.000 2.549 142 Y HA 0.558 5.113 4.550 0.008 0.000 0.339 142 Y C 0.850 176.601 175.900 -0.247 0.000 1.053 142 Y CA -1.007 57.059 58.100 -0.058 0.000 1.105 142 Y CB 1.545 39.984 38.460 -0.034 0.000 1.258 142 Y HN 0.574 nan 8.280 nan 0.000 0.478 143 H N 0.176 119.331 119.070 0.142 0.000 2.821 143 H HA 0.205 4.762 4.556 0.001 0.000 0.373 143 H C -0.032 175.329 175.328 0.055 0.000 1.165 143 H CA -0.629 55.454 56.048 0.060 0.000 1.154 143 H CB 2.189 31.946 29.762 -0.009 0.000 1.765 143 H HN 0.800 nan 8.280 nan 0.000 0.549 144 E N 0.736 121.022 120.200 0.144 0.000 2.160 144 E HA -0.137 4.216 4.350 0.005 0.000 0.195 144 E C 0.574 177.213 176.600 0.065 0.000 0.991 144 E CA 1.011 57.454 56.400 0.072 0.000 0.810 144 E CB 0.353 30.080 29.700 0.044 0.000 0.742 144 E HN 0.211 nan 8.360 nan 0.000 0.466 145 R N -0.414 120.130 120.500 0.073 0.000 2.659 145 R HA 0.277 4.620 4.340 0.005 0.000 0.418 145 R C 0.721 177.039 176.300 0.030 0.000 1.076 145 R CA -0.123 56.001 56.100 0.040 0.000 1.093 145 R CB 0.166 30.474 30.300 0.015 0.000 1.400 145 R HN 0.201 nan 8.270 nan 0.000 0.583 146 I N -0.764 119.852 120.570 0.077 0.000 4.713 146 I HA -0.466 3.707 4.170 0.005 0.000 0.044 146 I C 1.361 177.414 176.117 -0.107 0.000 0.627 146 I CA 2.494 63.822 61.300 0.048 0.000 0.714 146 I CB -1.463 36.557 38.000 0.034 0.000 0.668 146 I HN 0.240 nan 8.210 nan 0.000 0.156 147 T N 0.441 114.918 114.554 -0.129 0.000 3.086 147 T HA 0.342 4.695 4.350 0.005 0.000 0.250 147 T C 0.390 174.961 174.700 -0.214 0.000 1.074 147 T CA 0.311 62.285 62.100 -0.209 0.000 0.988 147 T CB -0.066 68.724 68.868 -0.129 0.000 0.988 147 T HN 0.746 nan 8.240 nan 0.000 0.530 148 R N -0.764 119.643 120.500 -0.155 0.000 2.766 148 R HA 0.671 5.014 4.340 0.005 0.000 0.270 148 R C -0.107 176.178 176.300 -0.025 0.000 1.035 148 R CA -0.597 55.439 56.100 -0.108 0.000 0.911 148 R CB 0.493 30.756 30.300 -0.061 0.000 1.243 148 R HN 0.363 nan 8.270 nan 0.000 0.460 149 G N 0.909 109.717 108.800 0.014 0.000 2.710 149 G HA2 -0.188 3.775 3.960 0.005 0.000 0.668 149 G HA3 -0.188 3.775 3.960 0.005 0.000 0.668 149 G C -1.223 173.762 174.900 0.142 0.000 1.320 149 G CA -0.207 44.931 45.100 0.064 0.000 0.860 149 G HN 0.809 nan 8.290 nan 0.000 0.538 150 K N 0.049 120.507 120.400 0.097 0.000 2.401 150 K HA 0.341 4.664 4.320 0.005 0.000 0.278 150 K C 0.913 177.544 176.600 0.052 0.000 1.018 150 K CA -0.225 56.109 56.287 0.077 0.000 0.981 150 K CB 0.374 32.890 32.500 0.027 0.000 0.933 150 K HN 0.680 nan 8.250 nan 0.000 0.477 151 R N 2.015 122.498 120.500 -0.028 0.000 2.390 151 R HA 0.130 4.473 4.340 0.005 0.000 0.291 151 R C -1.136 175.055 176.300 -0.182 0.000 1.070 151 R CA -0.141 55.755 56.100 -0.341 0.000 1.014 151 R CB 0.861 31.000 30.300 -0.268 0.000 1.007 151 R HN 0.530 nan 8.270 nan 0.000 0.466 152 S N 3.467 119.065 115.700 -0.169 0.000 2.707 152 S HA 0.206 4.679 4.470 0.005 0.000 0.312 152 S C -1.527 173.076 174.600 0.005 0.000 1.116 152 S CA -0.912 57.266 58.200 -0.036 0.000 1.078 152 S CB 1.372 64.591 63.200 0.031 0.000 0.997 152 S HN 0.567 nan 8.310 nan 0.000 0.477 153 D N 2.630 123.015 120.400 -0.026 0.000 2.210 153 D HA 0.532 5.175 4.640 0.005 0.000 0.249 153 D C 0.033 176.352 176.300 0.031 0.000 1.078 153 D CA -0.124 53.868 54.000 -0.013 0.000 0.875 153 D CB 1.539 42.308 40.800 -0.051 0.000 1.175 153 D HN 0.382 nan 8.370 nan 0.000 0.440 154 V N -0.792 119.164 119.914 0.070 0.000 3.114 154 V HA 0.661 4.784 4.120 0.005 0.000 0.308 154 V C -0.661 175.503 176.094 0.116 0.000 1.168 154 V CA -0.925 61.449 62.300 0.123 0.000 1.015 154 V CB 1.868 33.830 31.823 0.232 0.000 1.050 154 V HN 0.186 nan 8.190 nan 0.000 0.433 155 V N 2.110 122.118 119.914 0.156 0.000 2.472 155 V HA 0.553 4.676 4.120 0.005 0.000 0.290 155 V C 0.002 176.266 176.094 0.283 0.000 1.037 155 V CA -0.251 62.175 62.300 0.210 0.000 0.908 155 V CB 1.456 33.408 31.823 0.214 0.000 0.985 155 V HN 1.045 nan 8.190 nan 0.000 0.454 156 E N 2.754 123.192 120.200 0.397 0.000 2.212 156 E HA 0.581 4.934 4.350 0.005 0.000 0.268 156 E C -1.453 175.466 176.600 0.532 0.000 0.902 156 E CA -0.730 55.978 56.400 0.513 0.000 0.779 156 E CB 2.625 32.818 29.700 0.822 0.000 1.172 156 E HN 0.405 nan 8.360 nan 0.000 0.409 157 V N 2.754 122.853 119.914 0.307 0.000 2.370 157 V HA 0.314 4.437 4.120 0.005 0.000 0.283 157 V C -0.995 175.171 176.094 0.119 0.000 1.023 157 V CA -0.689 61.799 62.300 0.313 0.000 0.857 157 V CB 0.264 32.185 31.823 0.164 0.000 0.985 157 V HN 0.594 nan 8.190 nan 0.000 0.443 158 W N 1.861 123.208 121.300 0.079 0.000 2.666 158 W HA 0.478 5.141 4.660 0.005 0.000 0.334 158 W C -0.071 176.457 176.519 0.016 0.000 1.051 158 W CA -0.894 56.483 57.345 0.053 0.000 1.224 158 W CB 1.181 30.707 29.460 0.111 0.000 1.405 158 W HN 0.560 nan 8.180 nan 0.000 0.513 159 D N 1.195 121.714 120.400 0.198 0.000 2.383 159 D HA 0.332 4.975 4.640 0.005 0.000 0.252 159 D C 1.066 177.480 176.300 0.191 0.000 1.166 159 D CA 0.435 54.518 54.000 0.139 0.000 0.879 159 D CB 1.543 42.394 40.800 0.083 0.000 1.164 159 D HN 0.425 nan 8.370 nan 0.000 0.462 160 A N 3.735 126.647 122.820 0.154 0.000 1.930 160 A HA -0.146 4.177 4.320 0.005 0.000 0.217 160 A C 1.667 179.363 177.584 0.186 0.000 1.175 160 A CA 1.222 53.380 52.037 0.201 0.000 0.627 160 A CB -0.161 19.003 19.000 0.273 0.000 0.815 160 A HN 0.653 nan 8.150 nan 0.000 0.443 161 D N -0.675 119.804 120.400 0.130 0.000 2.213 161 D HA -0.004 4.639 4.640 0.005 0.000 0.205 161 D C 1.605 177.962 176.300 0.095 0.000 0.961 161 D CA 0.793 54.847 54.000 0.090 0.000 0.853 161 D CB -0.031 40.804 40.800 0.058 0.000 0.967 161 D HN 0.186 nan 8.370 nan 0.000 0.496 162 K N 0.328 120.794 120.400 0.110 0.000 2.379 162 K HA 0.188 4.511 4.320 0.005 0.000 0.194 162 K C 0.651 177.352 176.600 0.169 0.000 1.031 162 K CA -0.167 56.188 56.287 0.114 0.000 1.037 162 K CB 0.594 33.145 32.500 0.085 0.000 0.824 162 K HN 0.158 nan 8.250 nan 0.000 0.516 163 L N 2.464 123.823 121.223 0.227 0.000 3.660 163 L HA -0.221 4.122 4.340 0.005 0.000 0.440 163 L C -0.268 176.922 176.870 0.534 0.000 1.262 163 L CA 0.764 55.814 54.840 0.350 0.000 0.837 163 L CB -2.293 39.902 42.059 0.227 0.000 1.689 163 L HN 0.214 nan 8.230 nan 0.000 0.890 164 T N -3.189 111.614 114.554 0.416 0.000 2.887 164 T HA 0.589 4.942 4.350 0.005 0.000 0.288 164 T C -0.458 174.092 174.700 -0.250 0.000 1.021 164 T CA -0.789 61.411 62.100 0.167 0.000 1.000 164 T CB 2.309 71.209 68.868 0.053 0.000 1.034 164 T HN 0.146 nan 8.240 nan 0.000 0.467 165 F N 1.646 120.978 119.950 -1.031 0.000 2.495 165 F HA 0.338 4.868 4.527 0.004 0.000 0.365 165 F C 1.029 176.486 175.800 -0.572 0.000 1.090 165 F CA -0.179 57.002 58.000 -1.365 0.000 1.235 165 F CB 0.690 38.964 39.000 -1.210 0.000 1.119 165 F HN 0.837 nan 8.300 nan 0.000 0.562 166 E N 3.046 122.451 120.200 -1.325 0.000 2.288 166 E HA 0.134 4.487 4.350 0.005 0.000 0.200 166 E C -0.408 175.539 176.600 -1.088 0.000 0.880 166 E CA -0.124 55.735 56.400 -0.903 0.000 0.971 166 E CB 0.600 30.043 29.700 -0.429 0.000 0.954 166 E HN 0.472 nan 8.360 nan 0.000 0.489 167 K N 1.052 120.743 120.400 -1.182 0.000 2.542 167 K HA 0.200 4.523 4.320 0.005 0.000 0.259 167 K C -1.861 174.630 176.600 -0.181 0.000 0.932 167 K CA -0.401 55.575 56.287 -0.519 0.000 0.820 167 K CB 2.382 34.753 32.500 -0.215 0.000 1.345 167 K HN -0.098 nan 8.250 nan 0.000 0.432 168 E N 4.783 125.076 120.200 0.155 0.000 2.166 168 E HA 0.361 4.714 4.350 0.005 0.000 0.275 168 E C -1.129 175.558 176.600 0.145 0.000 0.941 168 E CA -0.676 55.886 56.400 0.270 0.000 0.784 168 E CB 1.033 30.922 29.700 0.316 0.000 1.115 168 E HN 0.463 nan 8.360 nan 0.000 0.399 169 I N 3.342 123.997 120.570 0.143 0.000 2.362 169 I HA 0.188 4.361 4.170 0.005 0.000 0.289 169 I C -0.226 175.956 176.117 0.109 0.000 0.994 169 I CA -0.676 60.690 61.300 0.109 0.000 1.158 169 I CB 1.926 39.985 38.000 0.098 0.000 1.315 169 I HN 0.414 nan 8.210 nan 0.000 0.451 170 S N 7.043 122.792 115.700 0.082 0.000 2.528 170 S HA 0.504 4.977 4.470 0.005 0.000 0.277 170 S C -0.102 174.498 174.600 0.000 0.000 1.297 170 S CA -0.441 57.785 58.200 0.043 0.000 1.052 170 S CB 0.517 63.731 63.200 0.024 0.000 0.917 170 S HN 0.326 nan 8.310 nan 0.000 0.492 171 L N 4.071 125.253 121.223 -0.069 0.000 2.322 171 L HA 0.572 4.915 4.340 0.005 0.000 0.269 171 L C -2.085 174.606 176.870 -0.299 0.000 1.012 171 L CA -2.621 52.069 54.840 -0.250 0.000 0.815 171 L CB 1.073 43.043 42.059 -0.148 0.000 1.295 171 L HN 0.371 nan 8.230 nan 0.000 0.438 172 P HA 0.118 nan 4.420 nan 0.000 0.272 172 P C -2.532 174.669 177.300 -0.165 0.000 1.223 172 P CA -1.436 61.494 63.100 -0.282 0.000 0.784 172 P CB -0.105 31.406 31.700 -0.316 0.000 0.923 173 P HA 0.094 nan 4.420 nan 0.000 0.225 173 P C 0.071 177.353 177.300 -0.029 0.000 1.768 173 P CA 0.240 63.304 63.100 -0.061 0.000 0.943 173 P CB -0.600 31.073 31.700 -0.046 0.000 1.936 174 K N 0.014 120.395 120.400 -0.032 0.000 2.637 174 K HA 0.162 4.485 4.320 0.005 0.000 0.184 174 K C 0.206 176.814 176.600 0.013 0.000 1.200 174 K CA -0.728 55.564 56.287 0.007 0.000 1.122 174 K CB 0.046 32.556 32.500 0.016 0.000 0.926 174 K HN -0.044 nan 8.250 nan 0.000 0.535 175 R N 0.642 121.132 120.500 -0.017 0.000 2.679 175 R HA 0.169 4.512 4.340 0.005 0.000 0.268 175 R C 0.059 176.352 176.300 -0.011 0.000 1.044 175 R CA -0.486 55.594 56.100 -0.033 0.000 1.105 175 R CB 0.329 30.582 30.300 -0.078 0.000 0.989 175 R HN 0.030 nan 8.270 nan 0.000 0.447 176 V N 3.177 123.069 119.914 -0.036 0.000 2.540 176 V HA 0.001 4.124 4.120 0.005 0.000 0.297 176 V C -0.340 175.766 176.094 0.021 0.000 1.024 176 V CA 0.519 62.844 62.300 0.043 0.000 1.105 176 V CB 0.306 32.144 31.823 0.025 0.000 0.938 176 V HN 0.845 nan 8.190 nan 0.000 0.482 177 Q N 5.412 125.299 119.800 0.146 0.000 2.372 177 Q HA 0.710 5.053 4.340 0.005 0.000 0.259 177 Q C 0.093 176.240 176.000 0.244 0.000 0.993 177 Q CA 0.102 56.020 55.803 0.191 0.000 0.854 177 Q CB 1.782 30.680 28.738 0.267 0.000 1.231 177 Q HN 1.065 nan 8.270 nan 0.000 0.462 178 G N 1.345 110.317 108.800 0.286 0.000 2.349 178 G HA2 0.278 4.241 3.960 0.005 0.000 0.294 178 G HA3 0.278 4.241 3.960 0.005 0.000 0.294 178 G C -1.251 173.825 174.900 0.293 0.000 1.380 178 G CA -1.031 44.256 45.100 0.312 0.000 0.811 178 G HN 0.418 nan 8.290 nan 0.000 0.519 179 L N 0.512 121.870 121.223 0.226 0.000 2.482 179 L HA 0.176 4.519 4.340 0.005 0.000 0.273 179 L C 0.532 177.425 176.870 0.037 0.000 1.228 179 L CA -0.518 54.337 54.840 0.025 0.000 0.827 179 L CB 0.339 42.344 42.059 -0.091 0.000 1.099 179 L HN 0.450 nan 8.230 nan 0.000 0.494 180 N N 1.627 120.196 118.700 -0.218 0.000 3.303 180 N HA 0.091 4.834 4.740 0.005 0.000 0.304 180 N C -0.815 174.661 175.510 -0.057 0.000 1.302 180 N CA 0.030 52.942 53.050 -0.230 0.000 1.213 180 N CB -0.122 38.157 38.487 -0.346 0.000 1.481 180 N HN 0.351 nan 8.380 nan 0.000 0.546 181 Y N 0.613 121.012 120.300 0.166 0.000 2.511 181 Y HA -0.056 4.493 4.550 -0.003 0.000 0.332 181 Y C 1.763 177.769 175.900 0.178 0.000 1.177 181 Y CA -0.214 58.007 58.100 0.201 0.000 1.422 181 Y CB 0.714 39.328 38.460 0.256 0.000 1.271 181 Y HN 0.189 nan 8.280 nan 0.000 0.550 182 D N 2.610 123.189 120.400 0.299 0.000 2.133 182 D HA -0.169 4.474 4.640 0.005 0.000 0.195 182 D C 2.108 178.525 176.300 0.194 0.000 0.997 182 D CA 1.730 55.858 54.000 0.213 0.000 0.840 182 D CB -0.416 40.483 40.800 0.166 0.000 0.947 182 D HN 0.891 nan 8.370 nan 0.000 0.452 183 G N -0.147 108.765 108.800 0.186 0.000 2.776 183 G HA2 -0.052 3.911 3.960 0.005 0.000 0.209 183 G HA3 -0.052 3.911 3.960 0.005 0.000 0.209 183 G C 1.415 176.311 174.900 -0.006 0.000 1.145 183 G CA -0.058 45.089 45.100 0.077 0.000 0.791 183 G HN 0.267 nan 8.290 nan 0.000 0.530 184 L N -1.273 119.998 121.223 0.080 0.000 2.509 184 L HA 0.383 4.726 4.340 0.005 0.000 0.222 184 L C 0.099 177.031 176.870 0.104 0.000 1.123 184 L CA 0.082 54.917 54.840 -0.009 0.000 0.856 184 L CB 0.270 42.371 42.059 0.069 0.000 0.985 184 L HN 0.166 nan 8.230 nan 0.000 0.456 185 F N 1.006 120.943 119.950 -0.021 0.000 3.287 185 F HA 0.455 4.986 4.527 0.006 0.000 0.379 185 F C -0.499 175.307 175.800 0.010 0.000 1.268 185 F CA -0.780 57.212 58.000 -0.013 0.000 1.220 185 F CB 0.417 39.453 39.000 0.060 0.000 1.687 185 F HN -0.239 nan 8.300 nan 0.000 0.648 186 R N 2.871 123.222 120.500 -0.247 0.000 3.045 186 R HA 0.610 4.953 4.340 0.005 0.000 0.245 186 R C -1.108 175.029 176.300 -0.271 0.000 1.333 186 R CA -0.816 55.149 56.100 -0.226 0.000 1.036 186 R CB 2.040 32.258 30.300 -0.137 0.000 1.340 186 R HN 0.707 nan 8.270 nan 0.000 0.488 187 Q N -0.759 118.947 119.800 -0.157 0.000 2.456 187 Q HA 0.431 4.774 4.340 0.005 0.000 0.284 187 Q C -0.853 175.131 176.000 -0.026 0.000 1.061 187 Q CA -0.905 54.840 55.803 -0.096 0.000 0.799 187 Q CB 1.688 30.401 28.738 -0.041 0.000 1.445 187 Q HN 0.617 nan 8.270 nan 0.000 0.411 188 T N -1.048 113.533 114.554 0.044 0.000 2.856 188 T HA 0.077 4.430 4.350 0.005 0.000 0.306 188 T C 1.002 175.748 174.700 0.077 0.000 1.062 188 T CA 0.393 62.556 62.100 0.106 0.000 1.083 188 T CB 0.693 69.689 68.868 0.213 0.000 0.984 188 T HN 0.620 nan 8.240 nan 0.000 0.542 189 T N 1.499 116.103 114.554 0.082 0.000 2.759 189 T HA -0.142 4.211 4.350 0.005 0.000 0.269 189 T C 1.596 176.329 174.700 0.055 0.000 1.042 189 T CA 1.787 63.926 62.100 0.064 0.000 1.140 189 T CB -0.583 68.329 68.868 0.072 0.000 0.864 189 T HN 0.945 nan 8.240 nan 0.000 0.455 190 D N 0.549 120.988 120.400 0.066 0.000 2.363 190 D HA 0.127 4.771 4.640 0.005 0.000 0.226 190 D C 1.568 177.879 176.300 0.019 0.000 1.020 190 D CA 0.865 54.892 54.000 0.045 0.000 0.892 190 D CB -0.847 39.986 40.800 0.055 0.000 0.900 190 D HN 0.477 nan 8.370 nan 0.000 0.531 191 G N 0.602 109.417 108.800 0.025 0.000 2.184 191 G HA2 -0.350 3.613 3.960 0.005 0.000 0.264 191 G HA3 -0.350 3.613 3.960 0.005 0.000 0.264 191 G C 1.219 176.086 174.900 -0.055 0.000 0.975 191 G CA 0.525 45.632 45.100 0.012 0.000 0.642 191 G HN 0.347 nan 8.290 nan 0.000 0.536 192 K N -0.737 119.580 120.400 -0.138 0.000 2.305 192 K HA 0.278 4.601 4.320 0.005 0.000 0.199 192 K C 0.393 176.528 176.600 -0.776 0.000 1.047 192 K CA 0.626 56.644 56.287 -0.448 0.000 0.976 192 K CB 0.095 32.265 32.500 -0.550 0.000 0.765 192 K HN 0.468 nan 8.250 nan 0.000 0.474 193 F N 0.079 120.000 119.950 -0.049 0.000 2.556 193 F HA 0.422 4.952 4.527 0.005 0.000 0.314 193 F C 0.203 175.919 175.800 -0.140 0.000 1.106 193 F CA -1.035 56.911 58.000 -0.090 0.000 0.911 193 F CB 1.426 40.389 39.000 -0.063 0.000 1.190 193 F HN -0.320 nan 8.300 nan 0.000 0.448 194 I N 3.369 123.926 120.570 -0.021 0.000 2.428 194 I HA 0.415 4.588 4.170 0.005 0.000 0.289 194 I C -0.796 175.259 176.117 -0.104 0.000 1.019 194 I CA -0.711 60.502 61.300 -0.146 0.000 1.351 194 I CB 1.279 39.131 38.000 -0.247 0.000 1.412 194 I HN 0.226 nan 8.210 nan 0.000 0.513 195 V N 7.360 127.158 119.914 -0.194 0.000 2.443 195 V HA 0.456 4.579 4.120 0.005 0.000 0.293 195 V C -0.411 175.560 176.094 -0.205 0.000 1.021 195 V CA -0.585 61.544 62.300 -0.285 0.000 0.848 195 V CB 1.422 32.897 31.823 -0.581 0.000 0.998 195 V HN 0.536 nan 8.190 nan 0.000 0.424 196 L N 2.356 123.519 121.223 -0.101 0.000 2.350 196 L HA 0.901 5.244 4.340 0.005 0.000 0.260 196 L C -0.643 176.179 176.870 -0.080 0.000 1.015 196 L CA -0.984 53.861 54.840 0.007 0.000 0.821 196 L CB 1.882 44.057 42.059 0.193 0.000 1.370 196 L HN 0.458 nan 8.230 nan 0.000 0.416 197 Q N 1.687 121.401 119.800 -0.143 0.000 2.274 197 Q HA 0.474 4.817 4.340 0.005 0.000 0.256 197 Q C -1.207 174.719 176.000 -0.123 0.000 0.927 197 Q CA 0.200 55.859 55.803 -0.240 0.000 0.939 197 Q CB 0.878 29.275 28.738 -0.568 0.000 1.201 197 Q HN 0.728 nan 8.270 nan 0.000 0.426 198 N N 1.886 120.567 118.700 -0.031 0.000 2.466 198 N HA 0.796 5.539 4.740 0.005 0.000 0.294 198 N C -1.550 174.043 175.510 0.138 0.000 1.129 198 N CA -0.350 52.729 53.050 0.049 0.000 0.931 198 N CB 1.943 40.474 38.487 0.074 0.000 1.193 198 N HN 0.627 nan 8.380 nan 0.000 0.500 199 A N -0.093 122.822 122.820 0.159 0.000 2.456 199 A HA 0.443 4.766 4.320 0.005 0.000 0.288 199 A C 0.158 177.819 177.584 0.129 0.000 1.042 199 A CA -0.565 51.596 52.037 0.206 0.000 0.738 199 A CB 0.568 19.763 19.000 0.326 0.000 1.266 199 A HN 0.613 nan 8.150 nan 0.000 0.407 200 S N 1.606 117.366 115.700 0.100 0.000 2.578 200 S HA 0.212 4.686 4.470 0.005 0.000 0.228 200 S C -0.656 173.978 174.600 0.056 0.000 1.022 200 S CA 0.499 58.740 58.200 0.069 0.000 0.967 200 S CB -0.359 62.874 63.200 0.054 0.000 0.914 200 S HN 0.598 nan 8.310 nan 0.000 0.515 201 P HA 0.489 nan 4.420 nan 0.000 0.261 201 P C 0.299 177.643 177.300 0.073 0.000 1.268 201 P CA -0.013 63.125 63.100 0.064 0.000 0.833 201 P CB -0.017 31.704 31.700 0.035 0.000 1.231 202 A N 1.395 124.254 122.820 0.065 0.000 2.540 202 A HA 0.352 4.675 4.320 0.005 0.000 0.239 202 A C 0.741 178.392 177.584 0.111 0.000 1.061 202 A CA 0.340 52.420 52.037 0.071 0.000 0.758 202 A CB -0.273 18.761 19.000 0.056 0.000 0.991 202 A HN 0.377 nan 8.150 nan 0.000 0.502 203 T N 0.174 114.810 114.554 0.136 0.000 2.875 203 T HA 0.697 5.050 4.350 0.005 0.000 0.284 203 T C -0.025 174.758 174.700 0.138 0.000 0.995 203 T CA 0.138 62.354 62.100 0.195 0.000 1.060 203 T CB 1.005 70.070 68.868 0.328 0.000 0.967 203 T HN 1.796 nan 8.240 nan 0.000 0.476 204 S N 1.960 117.734 115.700 0.123 0.000 2.615 204 S HA 0.665 5.138 4.470 0.005 0.000 0.269 204 S C -1.153 173.490 174.600 0.072 0.000 1.161 204 S CA -1.153 57.105 58.200 0.096 0.000 0.817 204 S CB 0.812 64.068 63.200 0.094 0.000 1.131 204 S HN 0.798 nan 8.310 nan 0.000 0.467 205 I N 1.367 121.977 120.570 0.066 0.000 2.359 205 I HA 0.579 4.752 4.170 0.005 0.000 0.294 205 I C 0.791 176.933 176.117 0.041 0.000 0.987 205 I CA -0.551 60.763 61.300 0.023 0.000 1.225 205 I CB 1.647 39.665 38.000 0.030 0.000 1.366 205 I HN 0.927 nan 8.210 nan 0.000 0.466 206 G N 6.914 115.744 108.800 0.050 0.000 2.367 206 G HA2 0.639 4.603 3.960 0.005 0.000 0.314 206 G HA3 0.639 4.603 3.960 0.005 0.000 0.314 206 G C -0.672 174.182 174.900 -0.077 0.000 1.130 206 G CA -0.352 44.817 45.100 0.115 0.000 0.864 206 G HN 0.330 nan 8.290 nan 0.000 0.486 207 I N 1.885 122.266 120.570 -0.315 0.000 2.436 207 I HA 0.324 4.497 4.170 0.005 0.000 0.289 207 I C -0.421 175.527 176.117 -0.281 0.000 1.010 207 I CA -0.914 60.230 61.300 -0.260 0.000 1.098 207 I CB 1.505 39.339 38.000 -0.278 0.000 1.266 207 I HN 0.056 nan 8.210 nan 0.000 0.434 208 V N 5.071 124.965 119.914 -0.034 0.000 2.448 208 V HA 0.276 4.399 4.120 0.005 0.000 0.295 208 V C -0.122 176.051 176.094 0.132 0.000 1.025 208 V CA -0.668 61.655 62.300 0.037 0.000 0.859 208 V CB 2.161 34.021 31.823 0.062 0.000 0.988 208 V HN 0.632 nan 8.190 nan 0.000 0.431 209 D N 4.075 124.551 120.400 0.126 0.000 2.365 209 D HA 0.176 4.819 4.640 0.005 0.000 0.237 209 D C 0.902 177.144 176.300 -0.097 0.000 1.190 209 D CA 0.015 54.045 54.000 0.049 0.000 0.867 209 D CB 1.913 42.784 40.800 0.119 0.000 1.050 209 D HN 0.246 nan 8.370 nan 0.000 0.491 210 V N 4.598 124.381 119.914 -0.219 0.000 2.295 210 V HA -0.236 3.887 4.120 0.005 0.000 0.246 210 V C 2.504 178.524 176.094 -0.123 0.000 1.049 210 V CA 2.100 64.289 62.300 -0.184 0.000 1.024 210 V CB -0.735 30.965 31.823 -0.205 0.000 0.648 210 V HN 0.700 nan 8.190 nan 0.000 0.447 211 A N -0.287 122.443 122.820 -0.150 0.000 1.908 211 A HA -0.241 4.082 4.320 0.005 0.000 0.218 211 A C 2.277 179.826 177.584 -0.059 0.000 1.181 211 A CA 2.007 53.986 52.037 -0.096 0.000 0.627 211 A CB -0.394 18.540 19.000 -0.110 0.000 0.818 211 A HN 0.559 nan 8.150 nan 0.000 0.445 212 K N -1.843 118.527 120.400 -0.051 0.000 2.305 212 K HA 0.174 4.497 4.320 0.005 0.000 0.199 212 K C 1.035 177.631 176.600 -0.006 0.000 1.047 212 K CA 0.491 56.768 56.287 -0.016 0.000 0.976 212 K CB -0.086 32.418 32.500 0.006 0.000 0.765 212 K HN 0.679 nan 8.250 nan 0.000 0.474 213 G N 2.764 111.555 108.800 -0.014 0.000 2.221 213 G HA2 -0.202 3.761 3.960 0.005 0.000 0.265 213 G HA3 -0.202 3.761 3.960 0.005 0.000 0.265 213 G C -0.814 174.108 174.900 0.036 0.000 1.041 213 G CA 0.339 45.440 45.100 0.002 0.000 0.807 213 G HN 0.252 nan 8.290 nan 0.000 0.502 214 D N -1.493 118.937 120.400 0.050 0.000 2.575 214 D HA 0.479 5.122 4.640 0.005 0.000 0.236 214 D C -0.237 176.142 176.300 0.133 0.000 1.075 214 D CA -0.638 53.416 54.000 0.090 0.000 0.860 214 D CB 1.000 41.843 40.800 0.072 0.000 1.475 214 D HN 0.108 nan 8.370 nan 0.000 0.474 215 Y N 1.607 121.930 120.300 0.038 0.000 2.359 215 Y HA 0.164 4.717 4.550 0.004 0.000 0.330 215 Y C 0.754 176.680 175.900 0.045 0.000 1.143 215 Y CA 0.204 58.329 58.100 0.042 0.000 1.318 215 Y CB 0.633 39.113 38.460 0.033 0.000 1.234 215 Y HN 0.149 nan 8.280 nan 0.000 0.522 216 V N 4.071 123.752 119.914 -0.389 0.000 2.450 216 V HA 0.074 4.197 4.120 0.005 0.000 0.222 216 V C -0.072 175.868 176.094 -0.255 0.000 1.102 216 V CA 1.068 63.227 62.300 -0.235 0.000 1.102 216 V CB -0.249 31.450 31.823 -0.206 0.000 0.715 216 V HN 0.855 nan 8.190 nan 0.000 0.491 217 E N -0.814 119.147 120.200 -0.398 0.000 2.416 217 E HA 0.253 4.606 4.350 0.005 0.000 0.280 217 E C -2.085 174.439 176.600 -0.127 0.000 1.055 217 E CA -0.881 55.443 56.400 -0.127 0.000 0.825 217 E CB 1.120 30.809 29.700 -0.017 0.000 1.312 217 E HN 0.206 nan 8.360 nan 0.000 0.452 218 D N 0.787 121.246 120.400 0.098 0.000 2.424 218 D HA 0.163 4.806 4.640 0.005 0.000 0.244 218 D C -0.171 176.153 176.300 0.039 0.000 1.134 218 D CA -0.141 53.924 54.000 0.108 0.000 0.881 218 D CB 1.367 42.248 40.800 0.135 0.000 1.191 218 D HN 0.222 nan 8.370 nan 0.000 0.445 219 V N 3.027 122.967 119.914 0.043 0.000 2.313 219 V HA 0.024 4.147 4.120 0.005 0.000 0.252 219 V C 1.722 177.848 176.094 0.055 0.000 1.112 219 V CA -0.024 62.304 62.300 0.046 0.000 0.984 219 V CB 0.008 31.887 31.823 0.093 0.000 1.157 219 V HN 0.701 nan 8.190 nan 0.000 0.493 220 T N 1.002 115.581 114.554 0.041 0.000 3.023 220 T HA -0.063 4.290 4.350 0.005 0.000 0.266 220 T C 1.918 176.638 174.700 0.034 0.000 1.093 220 T CA 0.913 63.038 62.100 0.042 0.000 1.129 220 T CB 0.026 68.914 68.868 0.033 0.000 0.899 220 T HN 0.616 nan 8.240 nan 0.000 0.491 221 A N 1.688 124.522 122.820 0.022 0.000 2.076 221 A HA 0.324 4.647 4.320 0.005 0.000 0.220 221 A C 2.489 180.088 177.584 0.025 0.000 1.160 221 A CA 1.400 53.444 52.037 0.012 0.000 0.653 221 A CB -1.052 17.943 19.000 -0.010 0.000 0.801 221 A HN 0.753 nan 8.150 nan 0.000 0.455 222 A N -0.676 122.173 122.820 0.048 0.000 2.278 222 A HA 0.588 4.911 4.320 0.005 0.000 0.212 222 A C 1.174 178.806 177.584 0.080 0.000 1.213 222 A CA 0.514 52.592 52.037 0.069 0.000 0.840 222 A CB -0.979 18.081 19.000 0.099 0.000 0.866 222 A HN 1.014 nan 8.150 nan 0.000 0.489 223 A N -0.815 122.044 122.820 0.065 0.000 2.565 223 A HA 0.417 4.740 4.320 0.005 0.000 0.237 223 A C 1.663 179.285 177.584 0.063 0.000 1.053 223 A CA 0.688 52.766 52.037 0.068 0.000 0.755 223 A CB -0.609 18.420 19.000 0.047 0.000 0.980 223 A HN 1.974 nan 8.150 nan 0.000 0.506 224 G N 0.575 109.421 108.800 0.076 0.000 2.162 224 G HA2 -0.258 3.705 3.960 0.005 0.000 0.260 224 G HA3 -0.258 3.705 3.960 0.005 0.000 0.260 224 G C 0.352 175.300 174.900 0.081 0.000 0.976 224 G CA 0.410 45.544 45.100 0.056 0.000 0.655 224 G HN 1.181 nan 8.290 nan 0.000 0.533 225 c N -0.862 117.819 118.600 0.135 0.000 2.564 225 c HA 0.927 5.501 4.570 0.005 0.000 0.381 225 c C 0.129 174.422 174.090 0.339 0.000 1.297 225 c CA -0.866 55.566 56.329 0.172 0.000 1.846 225 c CB 1.661 44.244 42.510 0.121 0.000 2.198 225 c HN 0.522 nan 8.230 nan 0.000 0.507 226 W N 1.138 122.449 121.300 0.019 0.000 3.439 226 W HA 0.475 5.171 4.660 0.060 0.000 0.323 226 W C -0.549 175.987 176.519 0.028 0.000 1.174 226 W CA 0.231 57.587 57.345 0.018 0.000 1.224 226 W CB 1.650 31.107 29.460 -0.006 0.000 1.348 226 W HN 1.220 nan 8.180 nan 0.000 0.498 227 S N 1.927 117.348 115.700 -0.466 0.000 3.656 227 S HA -0.164 4.310 4.470 0.005 0.000 0.764 227 S C -1.916 172.609 174.600 -0.125 0.000 1.134 227 S CA -0.308 57.671 58.200 -0.369 0.000 1.138 227 S CB -1.070 62.005 63.200 -0.208 0.000 0.596 227 S HN 0.892 nan 8.310 nan 0.000 0.459 228 V N 2.157 122.012 119.914 -0.099 0.000 2.444 228 V HA 0.668 4.791 4.120 0.005 0.000 0.294 228 V C -0.157 175.946 176.094 0.015 0.000 1.022 228 V CA -0.485 61.775 62.300 -0.065 0.000 0.850 228 V CB 1.276 32.960 31.823 -0.231 0.000 0.992 228 V HN 0.779 nan 8.190 nan 0.000 0.426 229 I N 7.489 128.112 120.570 0.089 0.000 2.405 229 I HA 0.411 4.584 4.170 0.005 0.000 0.280 229 I C -2.460 173.689 176.117 0.054 0.000 1.027 229 I CA -1.822 59.529 61.300 0.086 0.000 1.161 229 I CB 1.694 39.779 38.000 0.141 0.000 1.300 229 I HN 0.423 nan 8.210 nan 0.000 0.463 230 P HA 0.097 nan 4.420 nan 0.000 0.269 230 P C -0.962 176.304 177.300 -0.058 0.000 1.209 230 P CA -0.356 62.771 63.100 0.045 0.000 0.776 230 P CB 0.436 32.160 31.700 0.040 0.000 0.876 231 Q N 3.823 123.556 119.800 -0.112 0.000 2.377 231 Q HA 0.163 4.506 4.340 0.005 0.000 0.249 231 Q C -1.668 174.395 176.000 0.104 0.000 1.005 231 Q CA -1.575 54.111 55.803 -0.195 0.000 0.912 231 Q CB 0.681 29.220 28.738 -0.331 0.000 1.223 231 Q HN 0.351 nan 8.270 nan 0.000 0.459 232 P HA -0.135 nan 4.420 nan 0.000 0.230 232 P C 0.412 177.807 177.300 0.157 0.000 1.158 232 P CA 0.946 64.144 63.100 0.165 0.000 0.769 232 P CB 0.227 32.021 31.700 0.157 0.000 0.807 233 N N -0.940 117.894 118.700 0.223 0.000 2.280 233 N HA 0.017 4.760 4.740 0.005 0.000 0.192 233 N C 0.269 175.852 175.510 0.122 0.000 1.109 233 N CA 0.155 53.297 53.050 0.155 0.000 0.855 233 N CB 0.113 38.694 38.487 0.157 0.000 0.974 233 N HN 0.082 nan 8.380 nan 0.000 0.482 234 R N 0.025 120.593 120.500 0.114 0.000 2.725 234 R HA 0.335 4.678 4.340 0.005 0.000 0.277 234 R C -1.929 174.415 176.300 0.074 0.000 0.987 234 R CA -1.591 54.557 56.100 0.080 0.000 0.901 234 R CB 2.277 32.617 30.300 0.065 0.000 1.207 234 R HN -0.102 nan 8.270 nan 0.000 0.463 235 P HA -0.128 nan 4.420 nan 0.000 0.217 235 P C -0.156 177.211 177.300 0.110 0.000 1.151 235 P CA 1.330 64.478 63.100 0.080 0.000 0.828 235 P CB 0.308 32.052 31.700 0.074 0.000 0.788 236 R N -1.666 118.896 120.500 0.103 0.000 2.583 236 R HA 0.532 4.876 4.340 0.005 0.000 0.282 236 R C -0.756 175.588 176.300 0.074 0.000 1.288 236 R CA -0.310 55.872 56.100 0.136 0.000 1.415 236 R CB -0.129 30.275 30.300 0.175 0.000 1.331 236 R HN -0.209 nan 8.270 nan 0.000 0.719 237 S N 1.283 117.017 115.700 0.057 0.000 2.536 237 S HA 0.826 5.300 4.470 0.005 0.000 0.298 237 S C -0.868 173.749 174.600 0.028 0.000 1.083 237 S CA -0.677 57.486 58.200 -0.063 0.000 0.995 237 S CB 1.243 64.384 63.200 -0.097 0.000 1.058 237 S HN 0.412 nan 8.310 nan 0.000 0.488 238 F N -0.824 119.058 119.950 -0.114 0.000 2.711 238 F HA 0.797 5.327 4.527 0.005 0.000 0.313 238 F C -1.291 174.430 175.800 -0.132 0.000 1.141 238 F CA -1.373 56.546 58.000 -0.135 0.000 0.941 238 F CB 1.042 39.986 39.000 -0.093 0.000 1.349 238 F HN 0.383 nan 8.300 nan 0.000 0.464 239 M N 1.185 120.841 119.600 0.094 0.000 2.662 239 M HA 0.661 5.144 4.480 0.005 0.000 0.310 239 M C -0.843 175.556 176.300 0.165 0.000 1.204 239 M CA -0.759 54.560 55.300 0.032 0.000 0.891 239 M CB 2.598 35.178 32.600 -0.034 0.000 1.732 239 M HN 0.861 nan 8.290 nan 0.000 0.467 240 T N 0.874 115.494 114.554 0.110 0.000 2.896 240 T HA 0.724 5.077 4.350 0.005 0.000 0.297 240 T C -1.461 173.282 174.700 0.072 0.000 1.108 240 T CA -0.632 61.534 62.100 0.110 0.000 1.004 240 T CB 1.161 70.106 68.868 0.128 0.000 1.159 240 T HN 0.540 nan 8.240 nan 0.000 0.499 241 I N 2.813 123.429 120.570 0.077 0.000 2.331 241 I HA 0.406 4.579 4.170 0.005 0.000 0.292 241 I C 0.161 176.333 176.117 0.091 0.000 0.998 241 I CA -0.621 60.715 61.300 0.061 0.000 1.267 241 I CB 0.878 38.900 38.000 0.036 0.000 1.386 241 I HN 0.571 nan 8.210 nan 0.000 0.476 242 c N 3.550 122.179 118.600 0.048 0.000 2.401 242 c HA 0.416 4.989 4.570 0.005 0.000 0.356 242 c C 1.833 175.907 174.090 -0.027 0.000 1.192 242 c CA -0.503 55.839 56.329 0.021 0.000 2.028 242 c CB 1.317 43.823 42.510 -0.006 0.000 2.344 242 c HN 0.998 nan 8.230 nan 0.000 0.525 243 G N 0.624 109.403 108.800 -0.034 0.000 2.559 243 G HA2 -0.146 3.817 3.960 0.005 0.000 0.216 243 G HA3 -0.146 3.817 3.960 0.005 0.000 0.216 243 G C 0.843 175.656 174.900 -0.146 0.000 1.126 243 G CA 1.100 46.156 45.100 -0.075 0.000 0.778 243 G HN 0.927 nan 8.290 nan 0.000 0.543 244 D N -0.803 119.503 120.400 -0.158 0.000 2.340 244 D HA 0.184 4.827 4.640 0.005 0.000 0.220 244 D C 1.682 177.772 176.300 -0.351 0.000 1.039 244 D CA 0.472 54.350 54.000 -0.203 0.000 0.866 244 D CB -0.503 40.214 40.800 -0.138 0.000 0.913 244 D HN 0.393 nan 8.370 nan 0.000 0.523 245 G N -0.972 107.517 108.800 -0.518 0.000 2.157 245 G HA2 -0.130 3.833 3.960 0.005 0.000 0.248 245 G HA3 -0.130 3.833 3.960 0.005 0.000 0.248 245 G C 0.544 175.077 174.900 -0.610 0.000 0.979 245 G CA 0.092 44.539 45.100 -1.089 0.000 0.650 245 G HN 0.833 nan 8.290 nan 0.000 0.529 246 G N -1.131 107.508 108.800 -0.269 0.000 2.820 246 G HA2 0.766 4.729 3.960 0.005 0.000 0.291 246 G HA3 0.766 4.729 3.960 0.005 0.000 0.291 246 G C -0.477 174.400 174.900 -0.037 0.000 1.323 246 G CA -1.117 43.917 45.100 -0.111 0.000 1.055 246 G HN 0.639 nan 8.290 nan 0.000 0.520 247 L N -0.112 121.107 121.223 -0.007 0.000 2.346 247 L HA 0.499 4.842 4.340 0.005 0.000 0.276 247 L C -0.871 175.997 176.870 -0.003 0.000 1.006 247 L CA -0.859 53.987 54.840 0.009 0.000 0.817 247 L CB 2.042 44.124 42.059 0.040 0.000 1.272 247 L HN 0.340 nan 8.230 nan 0.000 0.421 248 L N 2.206 123.426 121.223 -0.006 0.000 2.282 248 L HA 0.524 4.867 4.340 0.005 0.000 0.288 248 L C -0.232 176.596 176.870 -0.069 0.000 1.033 248 L CA 0.420 55.242 54.840 -0.031 0.000 0.807 248 L CB 1.656 43.704 42.059 -0.018 0.000 1.209 248 L HN 0.484 nan 8.230 nan 0.000 0.423 249 T N 6.403 120.892 114.554 -0.109 0.000 2.795 249 T HA 0.584 4.937 4.350 0.005 0.000 0.282 249 T C -0.322 174.206 174.700 -0.287 0.000 0.980 249 T CA -0.250 61.733 62.100 -0.194 0.000 1.012 249 T CB 0.801 69.586 68.868 -0.138 0.000 0.936 249 T HN 0.323 nan 8.240 nan 0.000 0.457 250 I N 4.110 124.356 120.570 -0.541 0.000 2.406 250 I HA 0.365 4.538 4.170 0.005 0.000 0.290 250 I C -0.274 175.480 176.117 -0.605 0.000 0.999 250 I CA -0.890 60.029 61.300 -0.635 0.000 1.124 250 I CB 1.688 39.087 38.000 -1.000 0.000 1.289 250 I HN 0.543 nan 8.210 nan 0.000 0.441 251 N N 7.555 126.052 118.700 -0.339 0.000 2.446 251 N HA 0.478 5.221 4.740 0.005 0.000 0.265 251 N C -0.574 174.826 175.510 -0.183 0.000 0.975 251 N CA -0.492 52.421 53.050 -0.228 0.000 0.928 251 N CB 2.499 40.903 38.487 -0.139 0.000 1.160 251 N HN 0.431 nan 8.380 nan 0.000 0.495 252 L N 0.822 121.948 121.223 -0.161 0.000 2.375 252 L HA 0.481 4.824 4.340 0.005 0.000 0.271 252 L C 1.542 178.338 176.870 -0.123 0.000 1.107 252 L CA -0.721 54.014 54.840 -0.177 0.000 0.806 252 L CB 0.800 42.689 42.059 -0.284 0.000 1.146 252 L HN 0.438 nan 8.230 nan 0.000 0.447 253 G N 0.474 109.202 108.800 -0.120 0.000 2.588 253 G HA2 0.140 4.103 3.960 0.005 0.000 0.281 253 G HA3 0.140 4.103 3.960 0.005 0.000 0.281 253 G C 0.424 175.319 174.900 -0.009 0.000 1.236 253 G CA -0.377 44.691 45.100 -0.052 0.000 0.969 253 G HN 0.808 nan 8.290 nan 0.000 0.504 254 E N -0.313 119.926 120.200 0.066 0.000 2.409 254 E HA -0.113 4.240 4.350 0.005 0.000 0.198 254 E C 1.221 177.972 176.600 0.251 0.000 1.024 254 E CA 1.055 57.556 56.400 0.168 0.000 0.861 254 E CB 0.213 29.976 29.700 0.105 0.000 0.788 254 E HN 0.607 nan 8.360 nan 0.000 0.521 255 D N -1.294 119.181 120.400 0.126 0.000 2.349 255 D HA 0.044 4.687 4.640 0.005 0.000 0.214 255 D C 1.278 177.605 176.300 0.045 0.000 1.063 255 D CA 0.650 54.727 54.000 0.129 0.000 0.847 255 D CB 0.340 41.168 40.800 0.048 0.000 0.933 255 D HN 0.136 nan 8.370 nan 0.000 0.513 256 G N 0.239 108.866 108.800 -0.289 0.000 2.176 256 G HA2 -0.292 3.671 3.960 0.005 0.000 0.253 256 G HA3 -0.292 3.671 3.960 0.005 0.000 0.253 256 G C 0.163 174.813 174.900 -0.418 0.000 0.979 256 G CA 0.172 44.769 45.100 -0.839 0.000 0.641 256 G HN 0.461 nan 8.290 nan 0.000 0.530 257 K N 0.027 120.290 120.400 -0.229 0.000 2.098 257 K HA 0.574 4.897 4.320 0.005 0.000 0.257 257 K C 0.609 177.122 176.600 -0.145 0.000 0.999 257 K CA -0.759 55.437 56.287 -0.152 0.000 0.924 257 K CB 1.834 34.281 32.500 -0.089 0.000 1.028 257 K HN 0.006 nan 8.250 nan 0.000 0.466 258 V N 2.556 122.403 119.914 -0.111 0.000 2.450 258 V HA -0.040 4.083 4.120 0.005 0.000 0.281 258 V C 0.983 177.023 176.094 -0.090 0.000 1.019 258 V CA 0.503 62.738 62.300 -0.108 0.000 1.062 258 V CB 0.464 32.234 31.823 -0.088 0.000 0.979 258 V HN 0.996 nan 8.190 nan 0.000 0.477 259 A N 4.486 127.249 122.820 -0.096 0.000 1.956 259 A HA 0.366 4.689 4.320 0.005 0.000 0.212 259 A C 1.019 178.563 177.584 -0.066 0.000 1.188 259 A CA 0.898 52.893 52.037 -0.070 0.000 0.675 259 A CB 0.150 19.113 19.000 -0.062 0.000 0.845 259 A HN 1.017 nan 8.150 nan 0.000 0.455 260 S N -1.500 114.149 115.700 -0.085 0.000 2.611 260 S HA 0.584 5.057 4.470 0.005 0.000 0.268 260 S C -1.143 173.393 174.600 -0.106 0.000 1.156 260 S CA -0.306 57.847 58.200 -0.079 0.000 0.817 260 S CB 1.025 64.188 63.200 -0.062 0.000 1.122 260 S HN 0.867 nan 8.310 nan 0.000 0.466 261 Q N -0.288 119.457 119.800 -0.090 0.000 2.534 261 Q HA 0.802 5.145 4.340 0.005 0.000 0.290 261 Q C -1.540 174.415 176.000 -0.075 0.000 0.991 261 Q CA -0.986 54.754 55.803 -0.105 0.000 0.783 261 Q CB 1.774 30.452 28.738 -0.101 0.000 1.470 261 Q HN 1.313 nan 8.270 nan 0.000 0.406 262 S N 0.252 115.908 115.700 -0.074 0.000 2.570 262 S HA 0.709 5.182 4.470 0.005 0.000 0.270 262 S C -1.217 173.358 174.600 -0.042 0.000 1.149 262 S CA -1.092 57.079 58.200 -0.047 0.000 0.837 262 S CB 2.085 65.266 63.200 -0.033 0.000 1.124 262 S HN 0.673 nan 8.310 nan 0.000 0.465 263 R N 1.340 121.823 120.500 -0.027 0.000 2.480 263 R HA 0.612 4.955 4.340 0.005 0.000 0.306 263 R C 0.092 176.386 176.300 -0.010 0.000 0.958 263 R CA -0.538 55.549 56.100 -0.022 0.000 0.861 263 R CB 2.103 32.387 30.300 -0.026 0.000 1.171 263 R HN 0.945 nan 8.270 nan 0.000 0.445 264 S N 2.222 117.921 115.700 -0.001 0.000 2.608 264 S HA 0.211 4.685 4.470 0.005 0.000 0.261 264 S C 0.294 174.893 174.600 -0.002 0.000 1.314 264 S CA -0.599 57.609 58.200 0.014 0.000 0.992 264 S CB 0.993 64.215 63.200 0.037 0.000 0.935 264 S HN 0.402 nan 8.310 nan 0.000 0.564 265 K N 0.337 120.742 120.400 0.008 0.000 2.187 265 K HA 0.086 4.409 4.320 0.005 0.000 0.247 265 K C 0.399 176.985 176.600 -0.024 0.000 1.019 265 K CA -0.336 55.948 56.287 -0.005 0.000 0.893 265 K CB 0.136 32.643 32.500 0.011 0.000 1.025 265 K HN 0.688 nan 8.250 nan 0.000 0.500 266 Q N 1.645 121.413 119.800 -0.053 0.000 2.247 266 Q HA -0.099 4.244 4.340 0.005 0.000 0.288 266 Q C 0.600 176.565 176.000 -0.057 0.000 1.079 266 Q CA 0.228 55.965 55.803 -0.111 0.000 0.932 266 Q CB 0.600 29.256 28.738 -0.136 0.000 1.133 266 Q HN 0.572 nan 8.270 nan 0.000 0.377 267 M N 5.222 124.779 119.600 -0.072 0.000 2.299 267 M HA 0.144 4.627 4.480 0.005 0.000 0.264 267 M C -0.568 175.744 176.300 0.019 0.000 1.095 267 M CA 0.793 56.136 55.300 0.072 0.000 1.165 267 M CB 0.528 33.222 32.600 0.157 0.000 1.349 267 M HN 0.600 nan 8.290 nan 0.000 0.446 268 F N -1.457 118.291 119.950 -0.337 0.000 2.599 268 F HA 0.608 5.135 4.527 0.000 0.000 0.311 268 F C -0.555 175.080 175.800 -0.276 0.000 1.076 268 F CA -1.381 56.292 58.000 -0.546 0.000 0.937 268 F CB 0.958 39.340 39.000 -1.029 0.000 1.282 268 F HN -0.223 nan 8.300 nan 0.000 0.460 269 S N 1.849 117.465 115.700 -0.140 0.000 2.455 269 S HA 0.246 4.719 4.470 0.005 0.000 0.278 269 S C 0.801 175.344 174.600 -0.094 0.000 1.216 269 S CA -0.538 57.573 58.200 -0.149 0.000 1.055 269 S CB 0.740 63.926 63.200 -0.023 0.000 0.939 269 S HN 0.638 nan 8.310 nan 0.000 0.494 270 V N 5.608 125.367 119.914 -0.257 0.000 2.343 270 V HA -0.122 4.001 4.120 0.005 0.000 0.247 270 V C 2.982 179.028 176.094 -0.079 0.000 1.051 270 V CA 2.507 64.731 62.300 -0.126 0.000 1.036 270 V CB -1.368 30.331 31.823 -0.207 0.000 0.654 270 V HN 0.951 nan 8.190 nan 0.000 0.451 271 K N -0.554 119.797 120.400 -0.082 0.000 2.062 271 K HA -0.183 4.140 4.320 0.005 0.000 0.205 271 K C 1.745 178.337 176.600 -0.014 0.000 1.051 271 K CA 1.822 58.073 56.287 -0.060 0.000 0.941 271 K CB -0.516 31.951 32.500 -0.054 0.000 0.719 271 K HN 0.585 nan 8.250 nan 0.000 0.440 272 D N -0.788 119.624 120.400 0.019 0.000 2.388 272 D HA 0.074 4.717 4.640 0.005 0.000 0.208 272 D C -0.298 176.114 176.300 0.187 0.000 1.035 272 D CA 0.508 54.548 54.000 0.067 0.000 0.875 272 D CB 0.747 41.566 40.800 0.031 0.000 0.984 272 D HN 0.422 nan 8.370 nan 0.000 0.508 273 D N 0.238 120.748 120.400 0.184 0.000 3.118 273 D HA 0.127 4.770 4.640 0.005 0.000 0.286 273 D C -2.720 173.626 176.300 0.077 0.000 1.255 273 D CA -1.507 52.656 54.000 0.272 0.000 0.748 273 D CB 1.140 42.153 40.800 0.355 0.000 1.332 273 D HN -0.116 nan 8.370 nan 0.000 0.575 274 P HA 0.147 nan 4.420 nan 0.000 0.268 274 P C 0.388 177.389 177.300 -0.498 0.000 1.204 274 P CA -0.190 62.682 63.100 -0.380 0.000 0.768 274 P CB 0.687 31.898 31.700 -0.815 0.000 0.842 275 I N -0.731 119.402 120.570 -0.729 0.000 2.577 275 I HA 0.448 4.621 4.170 0.005 0.000 0.300 275 I C 0.103 176.067 176.117 -0.254 0.000 0.990 275 I CA -1.100 59.915 61.300 -0.476 0.000 1.283 275 I CB 0.332 37.881 38.000 -0.751 0.000 1.411 275 I HN 0.004 nan 8.210 nan 0.000 0.515 276 F N 3.364 123.327 119.950 0.022 0.000 2.459 276 F HA 0.222 4.754 4.527 0.008 0.000 0.346 276 F C 1.541 177.401 175.800 0.100 0.000 1.128 276 F CA -0.277 57.782 58.000 0.099 0.000 1.268 276 F CB 0.816 39.892 39.000 0.127 0.000 1.161 276 F HN 0.535 nan 8.300 nan 0.000 0.583 277 I N 0.329 121.051 120.570 0.253 0.000 2.761 277 I HA 0.148 4.321 4.170 0.005 0.000 0.261 277 I C 1.070 177.408 176.117 0.368 0.000 1.198 277 I CA 0.200 61.633 61.300 0.222 0.000 1.482 277 I CB -0.644 37.422 38.000 0.109 0.000 1.100 277 I HN 0.430 nan 8.210 nan 0.000 0.445 278 A N 4.352 127.395 122.820 0.370 0.000 2.484 278 A HA 0.381 4.704 4.320 0.005 0.000 0.268 278 A C -2.238 175.472 177.584 0.209 0.000 1.114 278 A CA -1.056 51.161 52.037 0.300 0.000 0.780 278 A CB -0.766 18.400 19.000 0.277 0.000 1.061 278 A HN 0.261 nan 8.150 nan 0.000 0.505 279 P HA 0.357 nan 4.420 nan 0.000 0.282 279 P C -0.563 176.657 177.300 -0.134 0.000 1.249 279 P CA -0.236 62.712 63.100 -0.253 0.000 0.806 279 P CB 1.417 33.008 31.700 -0.181 0.000 0.984 280 A N 3.864 126.577 122.820 -0.179 0.000 2.478 280 A HA 0.372 4.695 4.320 0.005 0.000 0.327 280 A C -0.406 177.193 177.584 0.026 0.000 1.431 280 A CA -0.446 51.584 52.037 -0.011 0.000 1.014 280 A CB -0.735 18.298 19.000 0.054 0.000 1.143 280 A HN 0.513 nan 8.150 nan 0.000 0.532 281 L N 2.676 123.922 121.223 0.039 0.000 2.264 281 L HA 0.489 4.832 4.340 0.005 0.000 0.289 281 L C -0.336 176.589 176.870 0.093 0.000 1.044 281 L CA -0.037 54.841 54.840 0.064 0.000 0.807 281 L CB 0.979 43.085 42.059 0.077 0.000 1.192 281 L HN 0.662 nan 8.230 nan 0.000 0.425 282 D N 2.335 122.789 120.400 0.089 0.000 2.487 282 D HA 0.180 4.823 4.640 0.005 0.000 0.262 282 D C 0.693 177.029 176.300 0.059 0.000 1.130 282 D CA -0.370 53.662 54.000 0.053 0.000 1.038 282 D CB 1.620 42.432 40.800 0.020 0.000 1.142 282 D HN 0.567 nan 8.370 nan 0.000 0.575 283 K N -0.519 119.887 120.400 0.011 0.000 2.147 283 K HA -0.138 4.185 4.320 0.005 0.000 0.205 283 K C 0.389 176.975 176.600 -0.023 0.000 1.049 283 K CA 1.667 57.975 56.287 0.036 0.000 0.936 283 K CB 0.191 32.695 32.500 0.006 0.000 0.722 283 K HN 0.396 nan 8.250 nan 0.000 0.446 284 D N -0.763 119.445 120.400 -0.320 0.000 2.556 284 D HA 0.043 4.686 4.640 0.005 0.000 0.237 284 D C -0.564 174.858 176.300 -1.463 0.000 1.296 284 D CA -0.369 53.136 54.000 -0.824 0.000 0.807 284 D CB 0.167 40.740 40.800 -0.378 0.000 1.084 284 D HN 0.287 nan 8.370 nan 0.000 0.510 285 K N -1.120 118.674 120.400 -1.010 0.000 2.548 285 K HA 0.813 5.136 4.320 0.005 0.000 0.282 285 K C -1.785 174.712 176.600 -0.171 0.000 1.006 285 K CA -1.202 54.700 56.287 -0.642 0.000 0.892 285 K CB 1.918 34.183 32.500 -0.391 0.000 1.499 285 K HN -0.028 nan 8.250 nan 0.000 0.433 286 A N 1.409 124.174 122.820 -0.091 0.000 2.449 286 A HA 0.584 4.907 4.320 0.005 0.000 0.302 286 A C -1.447 175.861 177.584 -0.459 0.000 1.048 286 A CA -0.804 51.123 52.037 -0.182 0.000 0.708 286 A CB 0.976 19.979 19.000 0.003 0.000 1.274 286 A HN 0.731 nan 8.150 nan 0.000 0.410 287 H N 0.492 119.421 119.070 -0.236 0.000 2.573 287 H HA 0.689 5.248 4.556 0.005 0.000 0.351 287 H C -1.546 173.492 175.328 -0.484 0.000 1.163 287 H CA -0.185 55.770 56.048 -0.155 0.000 1.205 287 H CB 1.628 31.390 29.762 -0.000 0.000 1.605 287 H HN 0.533 nan 8.280 nan 0.000 0.525 288 F N 0.362 120.439 119.950 0.212 0.000 2.565 288 F HA 0.309 4.840 4.527 0.005 0.000 0.313 288 F C 0.153 176.020 175.800 0.112 0.000 1.091 288 F CA -1.114 56.969 58.000 0.138 0.000 0.915 288 F CB 1.907 40.955 39.000 0.080 0.000 1.208 288 F HN 0.276 nan 8.300 nan 0.000 0.453 289 V N -0.272 119.802 119.914 0.265 0.000 2.732 289 V HA 0.899 5.022 4.120 0.005 0.000 0.310 289 V C -0.188 176.123 176.094 0.361 0.000 1.053 289 V CA -0.646 61.766 62.300 0.188 0.000 0.957 289 V CB 1.372 33.207 31.823 0.021 0.000 1.018 289 V HN 0.858 nan 8.190 nan 0.000 0.452 290 S N 2.162 118.050 115.700 0.312 0.000 2.718 290 S HA 0.492 4.965 4.470 0.005 0.000 0.300 290 S C 0.555 175.369 174.600 0.356 0.000 1.117 290 S CA -0.597 57.784 58.200 0.302 0.000 1.002 290 S CB 1.012 64.389 63.200 0.295 0.000 1.092 290 S HN 0.716 nan 8.310 nan 0.000 0.542 291 Y N -0.477 119.708 120.300 -0.193 0.000 2.315 291 Y HA -0.165 4.384 4.550 -0.001 0.000 0.288 291 Y C 1.010 176.675 175.900 -0.392 0.000 1.154 291 Y CA 1.274 59.134 58.100 -0.401 0.000 1.229 291 Y CB -0.237 37.698 38.460 -0.874 0.000 0.980 291 Y HN 0.715 nan 8.280 nan 0.000 0.540 292 Y N -1.262 119.164 120.300 0.211 0.000 2.507 292 Y HA 0.331 4.886 4.550 0.007 0.000 0.254 292 Y C 1.435 177.383 175.900 0.081 0.000 1.171 292 Y CA 0.054 58.225 58.100 0.118 0.000 1.238 292 Y CB 0.874 39.394 38.460 0.099 0.000 1.148 292 Y HN 0.073 nan 8.280 nan 0.000 0.525 293 G N 0.639 109.538 108.800 0.165 0.000 2.132 293 G HA2 -0.256 3.707 3.960 0.005 0.000 0.228 293 G HA3 -0.256 3.707 3.960 0.005 0.000 0.228 293 G C -0.318 174.587 174.900 0.009 0.000 1.000 293 G CA -0.363 44.775 45.100 0.062 0.000 0.693 293 G HN 0.269 nan 8.290 nan 0.000 0.515 294 N N -0.761 117.957 118.700 0.031 0.000 2.476 294 N HA 0.645 5.388 4.740 0.005 0.000 0.275 294 N C -0.009 175.336 175.510 -0.274 0.000 1.190 294 N CA -0.224 52.742 53.050 -0.140 0.000 0.977 294 N CB 1.894 40.334 38.487 -0.079 0.000 1.200 294 N HN 0.144 nan 8.380 nan 0.000 0.515 295 V N 1.774 121.299 119.914 -0.649 0.000 2.487 295 V HA 0.406 4.529 4.120 0.005 0.000 0.298 295 V C -1.048 174.716 176.094 -0.550 0.000 1.028 295 V CA -0.673 61.228 62.300 -0.666 0.000 0.860 295 V CB 0.604 31.566 31.823 -1.436 0.000 0.991 295 V HN 0.486 nan 8.190 nan 0.000 0.427 296 Y N 1.362 121.684 120.300 0.036 0.000 2.509 296 Y HA 0.728 5.283 4.550 0.008 0.000 0.341 296 Y C 0.581 176.675 175.900 0.323 0.000 1.038 296 Y CA -0.518 57.698 58.100 0.193 0.000 1.089 296 Y CB 2.444 41.021 38.460 0.195 0.000 1.241 296 Y HN 0.589 nan 8.280 nan 0.000 0.468 297 S N 0.857 116.829 115.700 0.453 0.000 2.548 297 S HA 0.857 5.330 4.470 0.005 0.000 0.286 297 S C -1.245 173.532 174.600 0.296 0.000 1.098 297 S CA -0.910 57.484 58.200 0.324 0.000 0.930 297 S CB 1.781 65.138 63.200 0.262 0.000 1.070 297 S HN 0.713 nan 8.310 nan 0.000 0.480 298 A N 1.931 124.903 122.820 0.253 0.000 2.340 298 A HA 0.602 4.925 4.320 0.005 0.000 0.297 298 A C -1.142 176.557 177.584 0.191 0.000 1.195 298 A CA -0.601 51.601 52.037 0.276 0.000 0.769 298 A CB 0.616 19.863 19.000 0.411 0.000 1.163 298 A HN 0.689 nan 8.150 nan 0.000 0.472 299 D N 2.967 123.435 120.400 0.114 0.000 2.329 299 D HA 0.424 5.067 4.640 0.005 0.000 0.232 299 D C -0.525 175.806 176.300 0.052 0.000 1.088 299 D CA -0.258 53.723 54.000 -0.031 0.000 0.835 299 D CB 0.564 41.347 40.800 -0.029 0.000 1.078 299 D HN 0.417 nan 8.370 nan 0.000 0.495 300 F N 1.589 121.555 119.950 0.026 0.000 2.855 300 F HA 0.223 4.754 4.527 0.006 0.000 0.317 300 F C 1.556 177.367 175.800 0.017 0.000 1.169 300 F CA -0.697 57.317 58.000 0.024 0.000 1.299 300 F CB -0.301 38.717 39.000 0.029 0.000 0.962 300 F HN 0.160 nan 8.300 nan 0.000 0.506 301 S N -0.499 115.138 115.700 -0.105 0.000 2.423 301 S HA 0.182 4.655 4.470 0.005 0.000 0.231 301 S C 1.216 175.827 174.600 0.018 0.000 1.014 301 S CA 0.497 58.660 58.200 -0.062 0.000 0.965 301 S CB -0.676 62.471 63.200 -0.089 0.000 0.785 301 S HN 0.528 nan 8.310 nan 0.000 0.495 302 G N 0.232 109.055 108.800 0.038 0.000 2.552 302 G HA2 0.432 4.395 3.960 0.005 0.000 0.318 302 G HA3 0.432 4.395 3.960 0.005 0.000 0.318 302 G C -0.252 174.688 174.900 0.067 0.000 1.240 302 G CA -0.411 44.716 45.100 0.045 0.000 1.002 302 G HN 0.051 nan 8.290 nan 0.000 0.493 303 D N -0.408 120.020 120.400 0.046 0.000 2.178 303 D HA -0.029 4.614 4.640 0.005 0.000 0.202 303 D C 0.747 177.071 176.300 0.040 0.000 0.974 303 D CA 1.050 55.073 54.000 0.039 0.000 0.841 303 D CB 0.364 41.176 40.800 0.020 0.000 0.953 303 D HN 0.456 nan 8.370 nan 0.000 0.478 304 E N 0.263 120.488 120.200 0.042 0.000 2.197 304 E HA 0.286 4.639 4.350 0.005 0.000 0.281 304 E C -0.574 176.069 176.600 0.072 0.000 0.995 304 E CA -0.523 55.903 56.400 0.043 0.000 0.808 304 E CB 2.505 32.223 29.700 0.030 0.000 1.093 304 E HN -0.219 nan 8.360 nan 0.000 0.394 305 V N 3.996 123.961 119.914 0.084 0.000 2.521 305 V HA 0.035 4.158 4.120 0.005 0.000 0.286 305 V C 0.049 176.204 176.094 0.102 0.000 1.034 305 V CA 0.098 62.474 62.300 0.127 0.000 1.045 305 V CB 0.572 32.477 31.823 0.136 0.000 0.974 305 V HN 0.514 nan 8.190 nan 0.000 0.480 306 K N 4.031 124.495 120.400 0.106 0.000 2.213 306 K HA 0.593 4.916 4.320 0.005 0.000 0.270 306 K C -0.600 176.071 176.600 0.119 0.000 1.002 306 K CA -0.345 55.997 56.287 0.091 0.000 0.868 306 K CB 1.681 34.222 32.500 0.068 0.000 1.093 306 K HN 0.597 nan 8.250 nan 0.000 0.454 307 V N -0.121 119.867 119.914 0.124 0.000 2.667 307 V HA 0.838 4.961 4.120 0.005 0.000 0.308 307 V C -0.675 175.525 176.094 0.176 0.000 1.048 307 V CA -0.707 61.693 62.300 0.166 0.000 0.928 307 V CB 1.863 33.783 31.823 0.161 0.000 1.004 307 V HN 0.864 nan 8.190 nan 0.000 0.444 308 D N 0.816 121.356 120.400 0.233 0.000 2.692 308 D HA 0.772 5.415 4.640 0.005 0.000 0.303 308 D C -0.076 176.406 176.300 0.303 0.000 1.278 308 D CA 0.123 54.263 54.000 0.233 0.000 0.852 308 D CB 1.203 42.111 40.800 0.180 0.000 1.375 308 D HN 2.015 nan 8.370 nan 0.000 0.453 309 G N -0.568 108.361 108.800 0.215 0.000 2.515 309 G HA2 0.291 4.254 3.960 0.005 0.000 0.686 309 G HA3 0.291 4.254 3.960 0.005 0.000 0.686 309 G C -3.207 171.692 174.900 -0.002 0.000 1.274 309 G CA -0.590 44.523 45.100 0.021 0.000 0.874 309 G HN 0.662 nan 8.290 nan 0.000 0.631 310 P HA 0.680 nan 4.420 nan 0.000 0.285 310 P C -0.517 176.733 177.300 -0.084 0.000 1.280 310 P CA -0.675 62.095 63.100 -0.549 0.000 0.862 310 P CB 1.030 32.417 31.700 -0.522 0.000 1.153 311 W N -0.594 120.593 121.300 -0.188 0.000 2.864 311 W HA 0.590 5.255 4.660 0.008 0.000 0.343 311 W C -1.136 175.350 176.519 -0.055 0.000 1.109 311 W CA -1.160 56.136 57.345 -0.082 0.000 1.192 311 W CB 0.887 30.319 29.460 -0.046 0.000 1.426 311 W HN 0.257 nan 8.180 nan 0.000 0.529 312 S N 1.181 117.012 115.700 0.218 0.000 2.525 312 S HA 0.323 4.797 4.470 0.005 0.000 0.278 312 S C 0.937 175.633 174.600 0.161 0.000 1.234 312 S CA -0.640 57.611 58.200 0.085 0.000 1.058 312 S CB 0.835 64.111 63.200 0.126 0.000 0.983 312 S HN 0.518 nan 8.310 nan 0.000 0.495 313 L N 4.039 125.269 121.223 0.012 0.000 2.456 313 L HA 0.133 4.476 4.340 0.005 0.000 0.224 313 L C 0.027 177.075 176.870 0.297 0.000 1.148 313 L CA 0.621 55.553 54.840 0.153 0.000 0.825 313 L CB -0.362 41.751 42.059 0.091 0.000 0.937 313 L HN 0.465 nan 8.230 nan 0.000 0.450 314 L N 0.397 121.761 121.223 0.236 0.000 2.317 314 L HA 0.313 4.656 4.340 0.005 0.000 0.281 314 L C -0.177 176.783 176.870 0.150 0.000 1.024 314 L CA -0.835 54.154 54.840 0.248 0.000 0.810 314 L CB 1.324 43.520 42.059 0.228 0.000 1.240 314 L HN 0.113 nan 8.230 nan 0.000 0.427 315 N N -0.048 118.708 118.700 0.094 0.000 2.491 315 N HA 0.152 4.895 4.740 0.005 0.000 0.279 315 N C 0.211 175.764 175.510 0.072 0.000 1.236 315 N CA -0.624 52.456 53.050 0.050 0.000 0.982 315 N CB 0.507 38.984 38.487 -0.016 0.000 1.194 315 N HN 0.391 nan 8.380 nan 0.000 0.582 316 D N -0.998 119.433 120.400 0.052 0.000 2.123 316 D HA -0.124 4.519 4.640 0.005 0.000 0.196 316 D C 1.873 178.222 176.300 0.082 0.000 0.992 316 D CA 2.327 56.364 54.000 0.062 0.000 0.833 316 D CB -0.699 40.126 40.800 0.042 0.000 0.954 316 D HN 0.823 nan 8.370 nan 0.000 0.455 317 E N 1.556 121.797 120.200 0.067 0.000 2.047 317 E HA -0.188 4.165 4.350 0.005 0.000 0.191 317 E C 1.708 178.413 176.600 0.174 0.000 0.987 317 E CA 1.517 57.972 56.400 0.091 0.000 0.799 317 E CB -0.748 28.979 29.700 0.045 0.000 0.752 317 E HN 0.230 nan 8.360 nan 0.000 0.449 318 D N 0.562 121.062 120.400 0.167 0.000 2.116 318 D HA -0.156 4.487 4.640 0.005 0.000 0.193 318 D C 1.974 178.514 176.300 0.401 0.000 0.998 318 D CA 1.684 55.887 54.000 0.339 0.000 0.836 318 D CB -0.288 40.695 40.800 0.305 0.000 0.951 318 D HN 0.479 nan 8.370 nan 0.000 0.449 319 K N 0.672 121.219 120.400 0.246 0.000 2.057 319 K HA -0.048 4.275 4.320 0.005 0.000 0.207 319 K C 2.176 178.875 176.600 0.165 0.000 1.049 319 K CA 1.128 57.529 56.287 0.191 0.000 0.931 319 K CB -0.126 32.453 32.500 0.132 0.000 0.714 319 K HN 0.041 nan 8.250 nan 0.000 0.440 320 A N 1.562 124.475 122.820 0.155 0.000 1.972 320 A HA -0.163 4.160 4.320 0.005 0.000 0.219 320 A C 1.662 179.322 177.584 0.126 0.000 1.169 320 A CA 1.471 53.580 52.037 0.121 0.000 0.635 320 A CB -0.140 18.924 19.000 0.107 0.000 0.810 320 A HN 0.175 nan 8.150 nan 0.000 0.446 321 K N -0.574 119.943 120.400 0.194 0.000 2.372 321 K HA 0.113 4.436 4.320 0.005 0.000 0.200 321 K C -0.293 176.317 176.600 0.017 0.000 1.022 321 K CA -0.058 56.309 56.287 0.132 0.000 1.125 321 K CB 0.203 32.843 32.500 0.234 0.000 0.855 321 K HN 0.419 nan 8.250 nan 0.000 0.524 322 N N 0.465 119.223 118.700 0.097 0.000 2.740 322 N HA -0.176 4.567 4.740 0.005 0.000 0.248 322 N C -1.290 174.200 175.510 -0.033 0.000 1.062 322 N CA 0.761 53.836 53.050 0.041 0.000 0.704 322 N CB -1.132 37.351 38.487 -0.007 0.000 0.968 322 N HN 0.246 nan 8.380 nan 0.000 0.547 323 W N 0.584 121.886 121.300 0.004 0.000 2.251 323 W HA 0.332 4.995 4.660 0.005 0.000 0.327 323 W C 1.135 177.520 176.519 -0.224 0.000 1.361 323 W CA -0.096 57.179 57.345 -0.116 0.000 1.234 323 W CB 0.614 30.071 29.460 -0.004 0.000 1.212 323 W HN 0.051 nan 8.180 nan 0.000 0.557 324 V N 1.690 121.469 119.914 -0.226 0.000 3.188 324 V HA 0.673 4.796 4.120 0.005 0.000 0.305 324 V C -2.827 173.020 176.094 -0.412 0.000 1.232 324 V CA -3.456 58.688 62.300 -0.260 0.000 1.043 324 V CB 1.770 33.468 31.823 -0.208 0.000 1.068 324 V HN 0.232 nan 8.190 nan 0.000 0.439 325 P HA 0.621 nan 4.420 nan 0.000 0.274 325 P C -0.138 177.106 177.300 -0.093 0.000 1.237 325 P CA 0.331 63.284 63.100 -0.245 0.000 0.793 325 P CB 1.021 32.526 31.700 -0.325 0.000 0.977 326 G N -0.761 108.021 108.800 -0.030 0.000 2.732 326 G HA2 0.643 4.606 3.960 0.005 0.000 0.296 326 G HA3 0.643 4.606 3.960 0.005 0.000 0.296 326 G C -0.896 174.010 174.900 0.010 0.000 1.448 326 G CA -0.170 44.990 45.100 0.100 0.000 0.911 326 G HN 0.797 nan 8.290 nan 0.000 0.528 327 G N -0.573 108.199 108.800 -0.048 0.000 2.320 327 G HA2 0.350 4.313 3.960 0.005 0.000 0.274 327 G HA3 0.350 4.313 3.960 0.005 0.000 0.274 327 G C -0.552 174.266 174.900 -0.137 0.000 1.324 327 G CA 0.106 45.196 45.100 -0.017 0.000 0.957 327 G HN 0.728 nan 8.290 nan 0.000 0.481 328 Y N -0.007 120.395 120.300 0.169 0.000 3.052 328 Y HA 0.393 4.941 4.550 -0.004 0.000 0.176 328 Y C 1.592 177.645 175.900 0.255 0.000 0.916 328 Y CA 0.219 58.417 58.100 0.164 0.000 1.720 328 Y CB 0.302 38.673 38.460 -0.149 0.000 1.299 328 Y HN 0.308 nan 8.280 nan 0.000 0.428 329 N N 2.945 121.840 118.700 0.324 0.000 3.050 329 N HA 0.122 4.866 4.740 0.005 0.000 0.289 329 N C 0.508 176.142 175.510 0.206 0.000 1.209 329 N CA 0.213 53.424 53.050 0.267 0.000 1.154 329 N CB 0.199 38.800 38.487 0.190 0.000 1.444 329 N HN 0.485 nan 8.380 nan 0.000 0.529 330 L N -0.818 120.486 121.223 0.135 0.000 2.607 330 L HA 0.304 4.647 4.340 0.005 0.000 0.228 330 L C 0.273 176.967 176.870 -0.293 0.000 1.123 330 L CA -0.040 54.810 54.840 0.016 0.000 0.890 330 L CB 0.230 42.267 42.059 -0.037 0.000 1.103 330 L HN -0.075 nan 8.230 nan 0.000 0.468 331 V N -2.614 117.200 119.914 -0.167 0.000 3.102 331 V HA 1.049 5.172 4.120 0.005 0.000 0.312 331 V C -0.114 175.935 176.094 -0.073 0.000 1.135 331 V CA 0.057 62.262 62.300 -0.157 0.000 1.022 331 V CB 1.215 32.984 31.823 -0.090 0.000 1.056 331 V HN 0.121 nan 8.190 nan 0.000 0.436 332 G N 0.608 109.403 108.800 -0.007 0.000 2.677 332 G HA2 0.668 4.631 3.960 0.005 0.000 0.291 332 G HA3 0.668 4.631 3.960 0.005 0.000 0.291 332 G C -2.357 172.644 174.900 0.169 0.000 1.435 332 G CA -0.759 44.375 45.100 0.056 0.000 0.826 332 G HN 1.189 nan 8.290 nan 0.000 0.491 333 L N 0.787 122.105 121.223 0.159 0.000 2.385 333 L HA 0.539 4.882 4.340 0.005 0.000 0.273 333 L C -0.486 176.515 176.870 0.218 0.000 0.990 333 L CA -0.848 54.112 54.840 0.200 0.000 0.821 333 L CB 1.866 44.011 42.059 0.143 0.000 1.279 333 L HN 0.720 nan 8.230 nan 0.000 0.412 334 H N 5.066 124.262 119.070 0.210 0.000 2.761 334 H HA 0.290 4.849 4.556 0.005 0.000 0.284 334 H C 0.476 175.858 175.328 0.090 0.000 1.105 334 H CA -0.053 56.080 56.048 0.141 0.000 1.352 334 H CB 0.959 30.856 29.762 0.225 0.000 1.423 334 H HN 0.742 nan 8.280 nan 0.000 0.464 335 R N 2.984 123.353 120.500 -0.218 0.000 2.075 335 R HA -0.087 4.256 4.340 0.005 0.000 0.232 335 R C 2.186 178.400 176.300 -0.142 0.000 1.126 335 R CA 1.298 57.326 56.100 -0.121 0.000 0.963 335 R CB 0.047 30.287 30.300 -0.100 0.000 0.858 335 R HN 0.601 nan 8.270 nan 0.000 0.435 336 A N 0.889 123.527 122.820 -0.303 0.000 1.972 336 A HA -0.153 4.171 4.320 0.005 0.000 0.219 336 A C 2.126 179.713 177.584 0.004 0.000 1.169 336 A CA 1.911 53.865 52.037 -0.138 0.000 0.635 336 A CB -0.270 18.644 19.000 -0.143 0.000 0.810 336 A HN 0.432 nan 8.150 nan 0.000 0.446 337 S N -2.734 113.043 115.700 0.128 0.000 2.503 337 S HA 0.392 4.865 4.470 0.005 0.000 0.215 337 S C 1.465 176.125 174.600 0.100 0.000 1.003 337 S CA 1.105 59.413 58.200 0.180 0.000 0.910 337 S CB -0.084 63.301 63.200 0.310 0.000 0.790 337 S HN 1.882 nan 8.310 nan 0.000 0.514 338 G N 1.812 110.666 108.800 0.090 0.000 2.155 338 G HA2 -0.284 3.679 3.960 0.005 0.000 0.257 338 G HA3 -0.284 3.679 3.960 0.005 0.000 0.257 338 G C 0.049 174.963 174.900 0.024 0.000 0.983 338 G CA 0.055 45.183 45.100 0.046 0.000 0.676 338 G HN 0.583 nan 8.290 nan 0.000 0.528 339 R N -0.335 120.211 120.500 0.077 0.000 2.389 339 R HA 0.504 4.847 4.340 0.005 0.000 0.295 339 R C 0.519 176.779 176.300 -0.066 0.000 1.075 339 R CA -0.071 55.995 56.100 -0.057 0.000 1.005 339 R CB 0.755 30.994 30.300 -0.101 0.000 0.987 339 R HN 0.428 nan 8.270 nan 0.000 0.452 340 M N 3.428 122.906 119.600 -0.204 0.000 2.336 340 M HA 0.319 4.802 4.480 0.005 0.000 0.342 340 M C -1.567 174.532 176.300 -0.334 0.000 1.128 340 M CA -0.623 54.601 55.300 -0.125 0.000 1.016 340 M CB 1.022 33.572 32.600 -0.084 0.000 1.665 340 M HN 0.433 nan 8.290 nan 0.000 0.445 341 Y N 3.506 123.760 120.300 -0.076 0.000 2.352 341 Y HA 0.678 5.230 4.550 0.004 0.000 0.339 341 Y C -0.607 175.157 175.900 -0.227 0.000 0.992 341 Y CA -0.730 57.288 58.100 -0.136 0.000 1.100 341 Y CB 1.728 40.084 38.460 -0.173 0.000 1.192 341 Y HN 0.396 nan 8.280 nan 0.000 0.458 342 V N 3.827 123.665 119.914 -0.126 0.000 2.777 342 V HA 0.338 4.461 4.120 0.005 0.000 0.306 342 V C -0.802 175.165 176.094 -0.211 0.000 1.112 342 V CA -1.546 60.612 62.300 -0.236 0.000 0.917 342 V CB 1.731 33.453 31.823 -0.168 0.000 1.018 342 V HN 0.577 nan 8.190 nan 0.000 0.426 343 F N 4.909 124.795 119.950 -0.105 0.000 2.456 343 F HA 0.575 5.104 4.527 0.003 0.000 0.358 343 F C 0.499 176.190 175.800 -0.182 0.000 1.095 343 F CA -0.072 57.869 58.000 -0.099 0.000 1.216 343 F CB 0.923 39.890 39.000 -0.054 0.000 1.125 343 F HN 0.235 nan 8.300 nan 0.000 0.549 344 M N 4.313 123.928 119.600 0.025 0.000 2.572 344 M HA 0.375 4.858 4.480 0.005 0.000 0.299 344 M C -0.589 175.835 176.300 0.207 0.000 1.205 344 M CA -0.635 54.575 55.300 -0.150 0.000 0.876 344 M CB 2.451 34.538 32.600 -0.854 0.000 1.728 344 M HN 0.641 nan 8.290 nan 0.000 0.458 345 H N -0.245 118.878 119.070 0.088 0.000 3.012 345 H HA 0.681 5.239 4.556 0.004 0.000 0.367 345 H C -3.293 171.693 175.328 -0.570 0.000 1.211 345 H CA -1.789 54.181 56.048 -0.129 0.000 1.139 345 H CB 1.862 31.599 29.762 -0.041 0.000 1.838 345 H HN 0.281 nan 8.280 nan 0.000 0.550 346 P HA 0.081 nan 4.420 nan 0.000 0.279 346 P C -0.469 176.593 177.300 -0.396 0.000 1.276 346 P CA -0.083 62.322 63.100 -1.157 0.000 0.801 346 P CB 0.813 31.757 31.700 -1.261 0.000 1.127 347 D N -2.607 117.615 120.400 -0.296 0.000 2.772 347 D HA -0.128 4.515 4.640 0.005 0.000 0.233 347 D C 0.753 177.019 176.300 -0.057 0.000 1.143 347 D CA 1.310 55.242 54.000 -0.112 0.000 0.700 347 D CB -2.015 38.748 40.800 -0.062 0.000 1.076 347 D HN 0.655 nan 8.370 nan 0.000 0.430 348 G N 0.516 109.258 108.800 -0.098 0.000 2.414 348 G HA2 0.320 4.283 3.960 0.005 0.000 0.236 348 G HA3 0.320 4.283 3.960 0.005 0.000 0.236 348 G C 0.516 175.404 174.900 -0.019 0.000 1.293 348 G CA 0.469 45.526 45.100 -0.072 0.000 0.869 348 G HN 0.470 nan 8.290 nan 0.000 0.556 349 K N 0.043 120.426 120.400 -0.027 0.000 2.680 349 K HA 0.430 4.753 4.320 0.005 0.000 0.295 349 K C -1.032 175.577 176.600 0.015 0.000 1.052 349 K CA -1.063 55.238 56.287 0.023 0.000 0.863 349 K CB 0.791 33.297 32.500 0.009 0.000 1.549 349 K HN 0.328 nan 8.250 nan 0.000 0.391 350 E N 0.216 120.455 120.200 0.065 0.000 2.585 350 E HA 0.212 4.565 4.350 0.005 0.000 0.252 350 E C 0.789 177.407 176.600 0.029 0.000 0.981 350 E CA 2.340 58.787 56.400 0.078 0.000 0.943 350 E CB -0.208 29.544 29.700 0.087 0.000 0.923 350 E HN 0.850 nan 8.360 nan 0.000 0.486 351 G N 2.971 111.811 108.800 0.067 0.000 2.179 351 G HA2 -0.277 3.686 3.960 0.005 0.000 0.220 351 G HA3 -0.277 3.686 3.960 0.005 0.000 0.220 351 G C 0.742 175.464 174.900 -0.296 0.000 0.990 351 G CA 0.567 45.657 45.100 -0.017 0.000 0.646 351 G HN 0.894 nan 8.290 nan 0.000 0.517 352 T N -1.520 112.773 114.554 -0.435 0.000 3.145 352 T HA 0.229 4.582 4.350 0.005 0.000 0.255 352 T C 1.783 176.127 174.700 -0.595 0.000 1.039 352 T CA 0.886 62.332 62.100 -1.090 0.000 0.928 352 T CB -0.504 67.641 68.868 -1.205 0.000 1.029 352 T HN 0.722 nan 8.240 nan 0.000 0.554 353 H N 1.215 120.060 119.070 -0.375 0.000 2.546 353 H HA 0.215 4.770 4.556 -0.002 0.000 0.277 353 H C 0.910 176.188 175.328 -0.084 0.000 1.004 353 H CA 0.460 56.336 56.048 -0.288 0.000 1.231 353 H CB -0.129 29.041 29.762 -0.988 0.000 1.382 353 H HN 0.414 nan 8.280 nan 0.000 0.580 354 K N 0.319 120.502 120.400 -0.362 0.000 2.455 354 K HA 0.155 4.478 4.320 0.005 0.000 0.206 354 K C -0.610 175.970 176.600 -0.033 0.000 1.027 354 K CA -0.540 55.573 56.287 -0.290 0.000 1.113 354 K CB 0.490 32.714 32.500 -0.459 0.000 0.850 354 K HN -0.066 nan 8.250 nan 0.000 0.503 355 F N 2.490 122.232 119.950 -0.345 0.000 2.518 355 F HA 0.130 4.658 4.527 0.002 0.000 0.359 355 F C -1.753 173.865 175.800 -0.304 0.000 1.118 355 F CA -2.881 54.869 58.000 -0.417 0.000 1.287 355 F CB -0.120 38.376 39.000 -0.840 0.000 1.132 355 F HN -0.083 nan 8.300 nan 0.000 0.587 356 P HA 0.087 nan 4.420 nan 0.000 0.268 356 P C -1.051 176.187 177.300 -0.103 0.000 1.208 356 P CA -0.220 62.788 63.100 -0.153 0.000 0.777 356 P CB 0.398 31.989 31.700 -0.183 0.000 0.875 357 A N 2.633 125.351 122.820 -0.170 0.000 2.491 357 A HA 0.365 4.688 4.320 0.005 0.000 0.261 357 A C 1.529 179.148 177.584 0.059 0.000 1.101 357 A CA 0.423 52.442 52.037 -0.029 0.000 0.772 357 A CB -0.483 18.418 19.000 -0.165 0.000 1.043 357 A HN 0.595 nan 8.150 nan 0.000 0.501 358 A N 2.732 125.660 122.820 0.181 0.000 1.929 358 A HA 0.130 4.453 4.320 0.005 0.000 0.216 358 A C 0.849 178.619 177.584 0.310 0.000 1.176 358 A CA 1.281 53.456 52.037 0.231 0.000 0.628 358 A CB -0.043 19.117 19.000 0.266 0.000 0.816 358 A HN 0.834 nan 8.150 nan 0.000 0.444 359 E N -1.659 118.761 120.200 0.367 0.000 2.408 359 E HA 0.569 4.922 4.350 0.005 0.000 0.275 359 E C -1.606 175.187 176.600 0.322 0.000 0.935 359 E CA -0.710 55.902 56.400 0.354 0.000 0.775 359 E CB 1.922 31.900 29.700 0.463 0.000 1.277 359 E HN 0.258 nan 8.360 nan 0.000 0.455 360 I N 1.523 122.288 120.570 0.325 0.000 2.336 360 I HA 0.314 4.487 4.170 0.005 0.000 0.292 360 I C -0.784 175.557 176.117 0.373 0.000 0.991 360 I CA -0.668 60.807 61.300 0.292 0.000 1.227 360 I CB 0.593 38.707 38.000 0.189 0.000 1.366 360 I HN 0.237 nan 8.210 nan 0.000 0.466 361 W N 5.510 126.785 121.300 -0.041 0.000 2.496 361 W HA 0.548 5.214 4.660 0.008 0.000 0.327 361 W C -0.561 175.847 176.519 -0.185 0.000 1.086 361 W CA -1.006 56.267 57.345 -0.120 0.000 1.222 361 W CB 1.165 30.542 29.460 -0.138 0.000 1.304 361 W HN 0.001 nan 8.180 nan 0.000 0.547 362 V N 5.677 125.564 119.914 -0.045 0.000 2.378 362 V HA 0.407 4.530 4.120 0.005 0.000 0.288 362 V C -0.040 175.923 176.094 -0.218 0.000 1.016 362 V CA -0.917 61.196 62.300 -0.311 0.000 0.840 362 V CB 0.982 32.588 31.823 -0.361 0.000 0.994 362 V HN 0.329 nan 8.190 nan 0.000 0.431 363 M N 3.325 122.801 119.600 -0.206 0.000 2.364 363 M HA 0.461 4.944 4.480 0.005 0.000 0.334 363 M C -0.458 175.780 176.300 -0.104 0.000 1.107 363 M CA -0.739 54.523 55.300 -0.064 0.000 0.988 363 M CB 1.525 34.188 32.600 0.105 0.000 1.673 363 M HN 0.564 nan 8.290 nan 0.000 0.441 364 D N 2.306 122.650 120.400 -0.093 0.000 2.339 364 D HA 0.129 4.772 4.640 0.005 0.000 0.241 364 D C 0.918 177.139 176.300 -0.133 0.000 1.183 364 D CA 0.144 54.078 54.000 -0.109 0.000 0.859 364 D CB 1.209 41.940 40.800 -0.115 0.000 1.067 364 D HN 0.760 nan 8.370 nan 0.000 0.484 365 T N 1.198 115.681 114.554 -0.119 0.000 3.055 365 T HA -0.035 4.318 4.350 0.005 0.000 0.265 365 T C 1.499 176.064 174.700 -0.225 0.000 1.111 365 T CA 0.680 62.687 62.100 -0.155 0.000 1.118 365 T CB 0.237 68.970 68.868 -0.224 0.000 0.909 365 T HN 0.308 nan 8.240 nan 0.000 0.501 366 K N 1.398 121.694 120.400 -0.173 0.000 2.021 366 K HA -0.008 4.315 4.320 0.005 0.000 0.205 366 K C 2.732 179.192 176.600 -0.233 0.000 1.047 366 K CA 1.699 57.889 56.287 -0.162 0.000 0.943 366 K CB -0.341 32.099 32.500 -0.100 0.000 0.725 366 K HN 0.543 nan 8.250 nan 0.000 0.439 367 T N -1.230 113.187 114.554 -0.229 0.000 3.081 367 T HA 0.090 4.443 4.350 0.005 0.000 0.255 367 T C 0.380 174.871 174.700 -0.347 0.000 1.113 367 T CA 0.037 61.996 62.100 -0.234 0.000 1.082 367 T CB -0.163 68.608 68.868 -0.162 0.000 0.939 367 T HN 0.151 nan 8.240 nan 0.000 0.506 368 K N 0.788 120.872 120.400 -0.528 0.000 3.129 368 K HA -0.129 4.194 4.320 0.005 0.000 0.273 368 K C -0.714 175.686 176.600 -0.334 0.000 1.123 368 K CA 0.464 56.212 56.287 -0.898 0.000 0.800 368 K CB -1.199 30.541 32.500 -1.267 0.000 1.238 368 K HN 0.482 nan 8.250 nan 0.000 0.492 369 Q N 0.576 120.268 119.800 -0.180 0.000 2.377 369 Q HA 0.317 4.661 4.340 0.005 0.000 0.271 369 Q C -0.308 175.654 176.000 -0.063 0.000 1.077 369 Q CA -0.802 54.949 55.803 -0.087 0.000 0.820 369 Q CB 1.873 30.544 28.738 -0.112 0.000 1.347 369 Q HN 0.209 nan 8.270 nan 0.000 0.444 370 R N 1.053 121.505 120.500 -0.081 0.000 2.401 370 R HA 0.141 4.484 4.340 0.005 0.000 0.299 370 R C 0.843 177.038 176.300 -0.176 0.000 1.064 370 R CA 0.160 56.168 56.100 -0.153 0.000 1.000 370 R CB 0.373 30.484 30.300 -0.315 0.000 0.973 370 R HN 0.555 nan 8.270 nan 0.000 0.438 371 V N 0.876 120.690 119.914 -0.167 0.000 3.661 371 V HA 0.524 4.647 4.120 0.005 0.000 0.271 371 V C 0.218 176.221 176.094 -0.152 0.000 1.315 371 V CA 0.611 62.822 62.300 -0.148 0.000 1.072 371 V CB 0.153 31.902 31.823 -0.124 0.000 0.830 371 V HN 0.706 nan 8.190 nan 0.000 0.443 372 A N 1.218 123.928 122.820 -0.182 0.000 2.608 372 A HA 0.871 5.194 4.320 0.005 0.000 0.292 372 A C -0.815 176.648 177.584 -0.201 0.000 1.066 372 A CA -0.818 51.123 52.037 -0.161 0.000 0.676 372 A CB 1.456 20.401 19.000 -0.092 0.000 1.277 372 A HN 0.657 nan 8.150 nan 0.000 0.413 373 R N 0.644 121.037 120.500 -0.178 0.000 2.604 373 R HA 0.814 5.157 4.340 0.005 0.000 0.281 373 R C -1.179 175.119 176.300 -0.005 0.000 1.020 373 R CA -0.535 55.485 56.100 -0.133 0.000 0.899 373 R CB 1.230 31.284 30.300 -0.411 0.000 1.205 373 R HN 1.248 nan 8.270 nan 0.000 0.450 374 I N -2.036 118.592 120.570 0.097 0.000 3.095 374 I HA 0.628 4.801 4.170 0.005 0.000 0.310 374 I C -2.827 173.392 176.117 0.170 0.000 1.196 374 I CA -3.365 58.004 61.300 0.114 0.000 0.985 374 I CB 2.605 40.669 38.000 0.107 0.000 1.250 374 I HN 0.339 nan 8.210 nan 0.000 0.446 375 P HA 0.121 nan 4.420 nan 0.000 0.266 375 P C 0.606 178.024 177.300 0.197 0.000 1.195 375 P CA 0.148 63.356 63.100 0.181 0.000 0.768 375 P CB 0.786 32.578 31.700 0.152 0.000 0.838 376 G N 2.879 111.789 108.800 0.184 0.000 2.683 376 G HA2 -0.112 3.851 3.960 0.005 0.000 0.213 376 G HA3 -0.112 3.851 3.960 0.005 0.000 0.213 376 G C 0.406 175.359 174.900 0.087 0.000 1.142 376 G CA -0.245 44.948 45.100 0.155 0.000 0.793 376 G HN 0.531 nan 8.290 nan 0.000 0.534 377 R N 0.041 120.592 120.500 0.086 0.000 3.516 377 R HA -0.166 4.177 4.340 0.005 0.000 0.271 377 R C -0.081 176.203 176.300 -0.027 0.000 1.098 377 R CA 0.548 56.675 56.100 0.046 0.000 0.732 377 R CB -1.923 28.430 30.300 0.088 0.000 1.152 377 R HN 0.328 nan 8.270 nan 0.000 0.455 378 D N -2.763 117.602 120.400 -0.060 0.000 2.911 378 D HA -0.202 4.441 4.640 0.005 0.000 0.227 378 D C 0.344 176.518 176.300 -0.210 0.000 1.164 378 D CA 1.707 55.634 54.000 -0.122 0.000 0.782 378 D CB -1.044 39.697 40.800 -0.099 0.000 1.094 378 D HN 0.697 nan 8.370 nan 0.000 0.425 379 A N -0.407 122.220 122.820 -0.322 0.000 2.386 379 A HA 0.506 4.829 4.320 0.005 0.000 0.248 379 A C 1.388 178.497 177.584 -0.792 0.000 1.082 379 A CA 0.003 51.728 52.037 -0.520 0.000 0.789 379 A CB 0.493 19.137 19.000 -0.593 0.000 1.025 379 A HN 0.260 nan 8.150 nan 0.000 0.490 380 L N 0.324 121.258 121.223 -0.483 0.000 2.730 380 L HA 0.204 4.547 4.340 0.005 0.000 0.236 380 L C 0.517 177.481 176.870 0.156 0.000 1.061 380 L CA 0.411 55.144 54.840 -0.179 0.000 0.898 380 L CB 0.451 42.532 42.059 0.038 0.000 1.270 380 L HN 0.615 nan 8.230 nan 0.000 0.500 381 S N 0.237 116.076 115.700 0.233 0.000 2.595 381 S HA 0.799 5.272 4.470 0.005 0.000 0.281 381 S C -0.697 174.168 174.600 0.441 0.000 1.117 381 S CA -0.623 57.809 58.200 0.388 0.000 0.873 381 S CB 2.516 65.809 63.200 0.156 0.000 1.108 381 S HN 0.171 nan 8.310 nan 0.000 0.477 382 M N 0.048 119.821 119.600 0.287 0.000 2.716 382 M HA 0.855 5.338 4.480 0.005 0.000 0.278 382 M C -1.012 175.339 176.300 0.085 0.000 1.281 382 M CA -0.524 54.874 55.300 0.164 0.000 0.814 382 M CB 2.075 34.674 32.600 -0.001 0.000 1.719 382 M HN 0.511 nan 8.290 nan 0.000 0.457 383 T N 0.632 115.228 114.554 0.072 0.000 2.889 383 T HA 0.699 5.052 4.350 0.005 0.000 0.315 383 T C -1.900 172.884 174.700 0.141 0.000 1.291 383 T CA -0.645 61.515 62.100 0.100 0.000 1.028 383 T CB 1.637 70.577 68.868 0.120 0.000 1.235 383 T HN 0.611 nan 8.240 nan 0.000 0.491 384 I N 3.009 123.656 120.570 0.128 0.000 2.474 384 I HA 0.444 4.617 4.170 0.005 0.000 0.294 384 I C -0.157 175.979 176.117 0.031 0.000 1.005 384 I CA -0.730 60.608 61.300 0.063 0.000 1.113 384 I CB 1.865 39.862 38.000 -0.005 0.000 1.289 384 I HN 0.711 nan 8.210 nan 0.000 0.436 385 D N 5.352 125.638 120.400 -0.189 0.000 2.349 385 D HA 0.182 4.825 4.640 0.005 0.000 0.232 385 D C 0.520 176.687 176.300 -0.221 0.000 1.071 385 D CA -0.347 53.392 54.000 -0.435 0.000 0.832 385 D CB 1.744 41.806 40.800 -1.231 0.000 1.086 385 D HN 0.369 nan 8.370 nan 0.000 0.504 386 Q N 2.440 122.155 119.800 -0.142 0.000 2.245 386 Q HA -0.108 4.235 4.340 0.005 0.000 0.201 386 Q C 1.342 177.288 176.000 -0.091 0.000 0.955 386 Q CA 1.062 56.800 55.803 -0.108 0.000 0.870 386 Q CB 0.149 28.819 28.738 -0.114 0.000 0.945 386 Q HN 0.531 nan 8.270 nan 0.000 0.461 387 Q N 0.022 119.755 119.800 -0.112 0.000 2.269 387 Q HA 0.012 4.355 4.340 0.005 0.000 0.201 387 Q C 1.131 177.093 176.000 -0.064 0.000 0.946 387 Q CA 0.904 56.663 55.803 -0.075 0.000 0.877 387 Q CB 0.341 29.041 28.738 -0.063 0.000 0.963 387 Q HN 0.059 nan 8.270 nan 0.000 0.472 388 R N -0.024 120.404 120.500 -0.120 0.000 2.476 388 R HA 0.229 4.572 4.340 0.005 0.000 0.276 388 R C -0.706 175.561 176.300 -0.055 0.000 0.941 388 R CA -0.069 55.981 56.100 -0.082 0.000 1.088 388 R CB 0.441 30.674 30.300 -0.113 0.000 1.216 388 R HN 0.098 nan 8.270 nan 0.000 0.533 389 N N 0.948 119.631 118.700 -0.029 0.000 2.727 389 N HA -0.198 4.545 4.740 0.005 0.000 0.251 389 N C -1.102 174.382 175.510 -0.043 0.000 1.040 389 N CA 0.916 53.990 53.050 0.041 0.000 0.712 389 N CB -1.245 37.288 38.487 0.075 0.000 0.912 389 N HN 0.233 nan 8.380 nan 0.000 0.545 390 L N -0.229 120.932 121.223 -0.102 0.000 2.354 390 L HA 0.671 5.014 4.340 0.005 0.000 0.264 390 L C 0.231 177.086 176.870 -0.025 0.000 1.008 390 L CA -0.683 54.119 54.840 -0.062 0.000 0.819 390 L CB 2.272 44.270 42.059 -0.101 0.000 1.339 390 L HN 0.148 nan 8.230 nan 0.000 0.420 391 M N 2.968 122.596 119.600 0.046 0.000 2.326 391 M HA 0.566 5.049 4.480 0.005 0.000 0.306 391 M C -1.917 174.502 176.300 0.200 0.000 1.054 391 M CA -0.481 54.845 55.300 0.044 0.000 0.922 391 M CB 1.880 34.359 32.600 -0.202 0.000 1.632 391 M HN 0.462 nan 8.290 nan 0.000 0.436 392 L N 3.768 125.090 121.223 0.165 0.000 2.322 392 L HA 0.707 5.050 4.340 0.005 0.000 0.279 392 L C 0.166 177.136 176.870 0.166 0.000 1.036 392 L CA -0.685 54.219 54.840 0.107 0.000 0.807 392 L CB 1.874 43.865 42.059 -0.113 0.000 1.226 392 L HN 0.800 nan 8.230 nan 0.000 0.433 393 T N 0.469 115.165 114.554 0.237 0.000 2.930 393 T HA 0.788 5.141 4.350 0.005 0.000 0.290 393 T C -0.986 173.793 174.700 0.132 0.000 1.052 393 T CA -0.806 61.458 62.100 0.275 0.000 1.017 393 T CB 2.216 71.340 68.868 0.426 0.000 1.137 393 T HN 0.380 nan 8.240 nan 0.000 0.511 394 L N 1.882 123.157 121.223 0.086 0.000 2.505 394 L HA 0.565 4.908 4.340 0.005 0.000 0.266 394 L C -0.640 176.197 176.870 -0.055 0.000 0.954 394 L CA -0.345 54.495 54.840 -0.000 0.000 0.852 394 L CB 2.086 44.142 42.059 -0.004 0.000 1.282 394 L HN 0.878 nan 8.230 nan 0.000 0.403 395 D N 2.014 122.369 120.400 -0.075 0.000 2.363 395 D HA 0.401 5.044 4.640 0.005 0.000 0.214 395 D C 1.104 177.343 176.300 -0.102 0.000 1.093 395 D CA 0.554 54.491 54.000 -0.105 0.000 0.837 395 D CB 0.766 41.509 40.800 -0.094 0.000 0.948 395 D HN 0.956 nan 8.370 nan 0.000 0.507 396 G N -0.812 107.929 108.800 -0.097 0.000 2.339 396 G HA2 -0.176 3.787 3.960 0.005 0.000 0.209 396 G HA3 -0.176 3.787 3.960 0.005 0.000 0.209 396 G C 1.079 175.934 174.900 -0.076 0.000 1.015 396 G CA 0.069 45.106 45.100 -0.106 0.000 0.635 396 G HN 0.759 nan 8.290 nan 0.000 0.499 397 G N -0.297 108.465 108.800 -0.063 0.000 2.597 397 G HA2 0.351 4.314 3.960 0.005 0.000 0.196 397 G HA3 0.351 4.314 3.960 0.005 0.000 0.196 397 G C 0.145 175.012 174.900 -0.054 0.000 1.176 397 G CA 0.617 45.691 45.100 -0.043 0.000 0.747 397 G HN 0.471 nan 8.290 nan 0.000 0.821 398 N N 0.412 119.071 118.700 -0.067 0.000 2.269 398 N HA 0.548 5.291 4.740 0.005 0.000 0.304 398 N C -1.388 174.072 175.510 -0.084 0.000 1.072 398 N CA -0.254 52.747 53.050 -0.083 0.000 0.802 398 N CB 3.050 41.497 38.487 -0.067 0.000 1.348 398 N HN -0.136 nan 8.380 nan 0.000 0.484 399 V N 2.223 122.068 119.914 -0.115 0.000 2.384 399 V HA 0.320 4.443 4.120 0.005 0.000 0.287 399 V C -0.193 175.853 176.094 -0.081 0.000 1.020 399 V CA -0.887 61.355 62.300 -0.098 0.000 0.850 399 V CB 1.233 32.964 31.823 -0.153 0.000 0.987 399 V HN 0.540 nan 8.190 nan 0.000 0.436 400 N N 3.401 122.081 118.700 -0.032 0.000 2.456 400 N HA 0.496 5.239 4.740 0.005 0.000 0.288 400 N C -0.819 174.642 175.510 -0.081 0.000 1.059 400 N CA -0.323 52.675 53.050 -0.086 0.000 0.946 400 N CB 2.506 40.975 38.487 -0.030 0.000 1.150 400 N HN 0.369 nan 8.380 nan 0.000 0.479 401 V N 3.171 122.978 119.914 -0.177 0.000 2.370 401 V HA 0.365 4.488 4.120 0.005 0.000 0.283 401 V C -0.926 175.057 176.094 -0.185 0.000 1.023 401 V CA -0.599 61.662 62.300 -0.066 0.000 0.857 401 V CB 0.074 31.922 31.823 0.041 0.000 0.985 401 V HN 0.501 nan 8.190 nan 0.000 0.443 402 Y N 1.731 122.058 120.300 0.045 0.000 2.409 402 Y HA 0.472 5.025 4.550 0.005 0.000 0.343 402 Y C 0.100 176.008 175.900 0.013 0.000 0.973 402 Y CA -1.068 57.050 58.100 0.030 0.000 1.064 402 Y CB 1.635 40.105 38.460 0.016 0.000 1.207 402 Y HN 0.665 nan 8.280 nan 0.000 0.452 403 D N 3.839 124.340 120.400 0.169 0.000 2.317 403 D HA 0.172 4.815 4.640 0.005 0.000 0.252 403 D C 0.173 176.513 176.300 0.067 0.000 1.174 403 D CA -0.179 53.877 54.000 0.092 0.000 0.866 403 D CB 0.600 41.445 40.800 0.075 0.000 1.127 403 D HN 0.588 nan 8.370 nan 0.000 0.467 404 I N 1.011 121.572 120.570 -0.016 0.000 3.762 404 I HA 0.198 4.371 4.170 0.005 0.000 0.333 404 I C 1.025 177.043 176.117 -0.164 0.000 1.566 404 I CA -0.468 60.786 61.300 -0.077 0.000 1.129 404 I CB 0.185 38.059 38.000 -0.210 0.000 1.218 404 I HN 0.209 nan 8.210 nan 0.000 0.456 405 S N -0.486 115.161 115.700 -0.090 0.000 2.474 405 S HA 0.087 4.560 4.470 0.005 0.000 0.235 405 S C 0.852 175.415 174.600 -0.061 0.000 0.997 405 S CA 0.343 58.494 58.200 -0.081 0.000 0.949 405 S CB -0.251 62.941 63.200 -0.012 0.000 0.766 405 S HN 0.591 nan 8.310 nan 0.000 0.517 406 Q N 0.264 120.040 119.800 -0.039 0.000 2.416 406 Q HA 0.431 4.774 4.340 0.005 0.000 0.279 406 Q C -2.298 173.692 176.000 -0.018 0.000 1.101 406 Q CA -2.336 53.453 55.803 -0.022 0.000 0.830 406 Q CB 0.978 29.714 28.738 -0.003 0.000 1.402 406 Q HN -0.021 nan 8.270 nan 0.000 0.445 407 P HA -0.175 nan 4.420 nan 0.000 0.216 407 P C -0.115 177.178 177.300 -0.012 0.000 1.153 407 P CA 1.336 64.417 63.100 -0.033 0.000 0.858 407 P CB 0.350 32.020 31.700 -0.050 0.000 0.789 408 E N 0.294 120.494 120.200 0.000 0.000 2.223 408 E HA 0.163 4.516 4.350 0.005 0.000 0.282 408 E C -2.227 174.410 176.600 0.062 0.000 1.046 408 E CA -2.609 53.804 56.400 0.022 0.000 0.857 408 E CB 0.341 30.050 29.700 0.015 0.000 1.055 408 E HN 0.049 nan 8.360 nan 0.000 0.409 409 P HA 0.047 nan 4.420 nan 0.000 0.269 409 P C -1.284 176.135 177.300 0.198 0.000 1.209 409 P CA 0.127 63.306 63.100 0.131 0.000 0.776 409 P CB 0.542 32.267 31.700 0.042 0.000 0.876 410 K N 1.917 122.455 120.400 0.230 0.000 2.323 410 K HA 0.398 4.721 4.320 0.005 0.000 0.259 410 K C -0.749 175.968 176.600 0.194 0.000 0.947 410 K CA -1.035 55.365 56.287 0.189 0.000 0.819 410 K CB 1.427 33.987 32.500 0.101 0.000 1.109 410 K HN 0.285 nan 8.250 nan 0.000 0.429 411 L N 4.883 126.164 121.223 0.097 0.000 2.361 411 L HA 0.124 4.467 4.340 0.005 0.000 0.278 411 L C 0.337 177.127 176.870 -0.132 0.000 1.113 411 L CA 0.431 55.136 54.840 -0.225 0.000 0.849 411 L CB 0.252 42.174 42.059 -0.228 0.000 1.155 411 L HN 0.753 nan 8.230 nan 0.000 0.452 412 L N 4.817 125.948 121.223 -0.154 0.000 2.286 412 L HA 0.299 4.642 4.340 0.005 0.000 0.203 412 L C 0.765 177.597 176.870 -0.064 0.000 1.068 412 L CA 0.157 54.963 54.840 -0.058 0.000 0.811 412 L CB -0.240 41.820 42.059 0.002 0.000 0.989 412 L HN 0.778 nan 8.230 nan 0.000 0.467 413 R N -1.564 118.874 120.500 -0.104 0.000 2.774 413 R HA 0.412 4.755 4.340 0.005 0.000 0.279 413 R C -1.553 174.681 176.300 -0.111 0.000 1.022 413 R CA -0.719 55.333 56.100 -0.081 0.000 0.855 413 R CB 1.150 31.428 30.300 -0.036 0.000 1.279 413 R HN -0.313 nan 8.270 nan 0.000 0.485 414 T N 1.688 116.191 114.554 -0.086 0.000 2.824 414 T HA 0.504 4.857 4.350 0.005 0.000 0.282 414 T C -0.217 174.435 174.700 -0.079 0.000 0.993 414 T CA -0.646 61.401 62.100 -0.088 0.000 0.967 414 T CB 1.027 69.849 68.868 -0.077 0.000 0.960 414 T HN 0.371 nan 8.240 nan 0.000 0.441 415 I N 3.536 124.041 120.570 -0.108 0.000 2.306 415 I HA 0.249 4.422 4.170 0.005 0.000 0.288 415 I C 0.337 176.363 176.117 -0.152 0.000 1.036 415 I CA -0.753 60.459 61.300 -0.147 0.000 1.221 415 I CB 0.747 38.591 38.000 -0.261 0.000 1.385 415 I HN 0.416 nan 8.210 nan 0.000 0.472 416 E N 4.908 125.049 120.200 -0.097 0.000 2.283 416 E HA 0.287 4.641 4.350 0.005 0.000 0.278 416 E C 0.891 177.453 176.600 -0.064 0.000 1.027 416 E CA -0.150 56.206 56.400 -0.072 0.000 0.843 416 E CB 1.505 31.179 29.700 -0.044 0.000 1.062 416 E HN 0.874 nan 8.360 nan 0.000 0.401 417 G N 2.289 111.058 108.800 -0.051 0.000 2.198 417 G HA2 -0.325 3.638 3.960 0.005 0.000 0.257 417 G HA3 -0.325 3.638 3.960 0.005 0.000 0.257 417 G C 0.912 175.823 174.900 0.018 0.000 1.042 417 G CA 0.427 45.517 45.100 -0.016 0.000 0.791 417 G HN 0.611 nan 8.290 nan 0.000 0.502 418 A N -1.334 121.452 122.820 -0.057 0.000 2.067 418 A HA 0.666 4.989 4.320 0.005 0.000 0.219 418 A C 1.517 179.273 177.584 0.287 0.000 1.158 418 A CA 2.144 54.155 52.037 -0.044 0.000 0.661 418 A CB 0.024 18.804 19.000 -0.366 0.000 0.801 418 A HN 2.399 nan 8.150 nan 0.000 0.452 419 A N -1.826 121.097 122.820 0.171 0.000 2.601 419 A HA 0.599 4.922 4.320 0.005 0.000 0.291 419 A C 0.094 177.733 177.584 0.092 0.000 1.075 419 A CA -0.110 52.041 52.037 0.190 0.000 0.671 419 A CB 0.247 19.294 19.000 0.077 0.000 1.277 419 A HN 0.092 nan 8.150 nan 0.000 0.417 420 E N -0.098 120.151 120.200 0.081 0.000 2.140 420 E HA 0.305 4.658 4.350 0.005 0.000 0.191 420 E C 0.548 177.148 176.600 0.001 0.000 0.973 420 E CA 1.045 57.469 56.400 0.041 0.000 0.829 420 E CB 0.324 30.060 29.700 0.060 0.000 0.781 420 E HN 0.872 nan 8.360 nan 0.000 0.466 421 A N 1.238 124.047 122.820 -0.019 0.000 3.158 421 A HA 0.304 4.627 4.320 0.005 0.000 0.302 421 A C -0.817 176.705 177.584 -0.102 0.000 1.162 421 A CA -0.434 51.566 52.037 -0.062 0.000 0.824 421 A CB 1.063 20.048 19.000 -0.025 0.000 1.322 421 A HN -0.004 nan 8.150 nan 0.000 0.510 422 S N 1.153 116.786 115.700 -0.113 0.000 2.473 422 S HA 0.698 5.171 4.470 0.005 0.000 0.307 422 S C 0.173 174.670 174.600 -0.172 0.000 1.094 422 S CA -0.493 57.628 58.200 -0.133 0.000 1.070 422 S CB 0.720 63.869 63.200 -0.085 0.000 1.019 422 S HN 0.576 nan 8.310 nan 0.000 0.480 423 L N 3.828 124.919 121.223 -0.220 0.000 3.014 423 L HA 0.467 4.810 4.340 0.005 0.000 0.263 423 L C 0.338 177.119 176.870 -0.148 0.000 1.207 423 L CA 0.004 54.694 54.840 -0.249 0.000 1.017 423 L CB 0.292 42.063 42.059 -0.479 0.000 1.360 423 L HN 0.618 nan 8.230 nan 0.000 0.560 424 Q N 0.891 120.629 119.800 -0.103 0.000 2.281 424 Q HA 0.458 4.801 4.340 0.005 0.000 0.263 424 Q C -2.047 173.940 176.000 -0.023 0.000 0.989 424 Q CA -0.169 55.606 55.803 -0.046 0.000 0.852 424 Q CB 3.584 32.291 28.738 -0.053 0.000 1.337 424 Q HN -0.066 nan 8.270 nan 0.000 0.418 425 V N 3.568 123.480 119.914 -0.004 0.000 2.823 425 V HA 0.644 4.767 4.120 0.005 0.000 0.312 425 V C -1.654 174.435 176.094 -0.008 0.000 1.072 425 V CA -0.132 62.158 62.300 -0.017 0.000 0.937 425 V CB 2.390 34.170 31.823 -0.070 0.000 1.013 425 V HN 0.921 nan 8.190 nan 0.000 0.430 426 Q N 3.973 123.779 119.800 0.010 0.000 2.345 426 Q HA 0.499 4.842 4.340 0.005 0.000 0.275 426 Q C -1.710 174.334 176.000 0.073 0.000 1.063 426 Q CA -0.488 55.356 55.803 0.068 0.000 0.819 426 Q CB 3.006 31.817 28.738 0.122 0.000 1.356 426 Q HN 0.697 nan 8.270 nan 0.000 0.418 427 F N 0.887 120.911 119.950 0.123 0.000 2.418 427 F HA 0.109 4.639 4.527 0.005 0.000 0.341 427 F C 1.006 176.959 175.800 0.255 0.000 1.120 427 F CA -0.189 57.901 58.000 0.149 0.000 1.232 427 F CB 0.587 39.620 39.000 0.054 0.000 1.175 427 F HN 0.443 nan 8.300 nan 0.000 0.569 428 H N 4.350 123.709 119.070 0.482 0.000 3.004 428 H HA 0.089 4.648 4.556 0.006 0.000 0.316 428 H C -2.217 173.266 175.328 0.259 0.000 1.014 428 H CA -1.449 54.846 56.048 0.412 0.000 1.454 428 H CB 0.825 30.813 29.762 0.377 0.000 1.472 428 H HN 0.210 nan 8.280 nan 0.000 0.571 429 P HA 0.001 nan 4.420 nan 0.000 0.268 429 P C -0.774 176.650 177.300 0.206 0.000 1.204 429 P CA -0.101 63.076 63.100 0.128 0.000 0.768 429 P CB 0.821 32.526 31.700 0.009 0.000 0.842 430 V N 3.028 123.014 119.914 0.120 0.000 2.540 430 V HA 0.607 4.730 4.120 0.005 0.000 0.302 430 V C 1.044 177.165 176.094 0.045 0.000 1.035 430 V CA 0.506 62.860 62.300 0.090 0.000 0.873 430 V CB 0.748 32.612 31.823 0.069 0.000 0.992 430 V HN 1.022 nan 8.190 nan 0.000 0.428 431 G N 3.942 112.768 108.800 0.044 0.000 2.596 431 G HA2 0.137 4.100 3.960 0.005 0.000 0.295 431 G HA3 0.137 4.100 3.960 0.005 0.000 0.295 431 G C 1.050 175.962 174.900 0.019 0.000 1.240 431 G CA 0.598 45.714 45.100 0.026 0.000 0.985 431 G HN 2.404 nan 8.290 nan 0.000 0.555 432 G N -2.966 105.840 108.800 0.010 0.000 2.175 432 G HA2 0.010 3.973 3.960 0.005 0.000 0.244 432 G HA3 0.010 3.973 3.960 0.005 0.000 0.244 432 G C 0.805 175.712 174.900 0.012 0.000 0.982 432 G CA 1.438 46.543 45.100 0.007 0.000 0.641 432 G HN 1.884 nan 8.290 nan 0.000 0.527 433 T N 0.000 114.562 114.554 0.014 0.000 3.816 433 T HA 0.000 4.353 4.350 0.005 0.000 0.228 433 T CA 0.000 62.109 62.100 0.016 0.000 1.349 433 T CB 0.000 68.877 68.868 0.015 0.000 0.612 433 T HN 0.000 nan 8.240 nan 0.000 0.658