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 2q7q_1_A DATA FIRST_RESID 75 DATA SEQUENCE VLTGGHSVSA PQENRIYVMD SVFMHLTESR VHVYDYTNGK FLGMVPTAFN DATA SEQUENCE GHVQVSNDGK KIYTMTTYHE RITRGKRSDV VEVWDADKLT FEKEISLPPK DATA SEQUENCE RVQGLNYDGL FRQTTDGKFI VLQNASPATS IGIVDVAKGD YVEDVTAAAG DATA SEQUENCE cWSVIPQPNR PRSFMTIcGD GGLLTINLGE DGKVASQSRS KQMFSVKDDP DATA SEQUENCE IFIAPALDKD KAHFVSYYGN VYSADFSGDE VKVDGPWSLL NDEDKAKNWV DATA SEQUENCE PGGYNLVGLH RASGRMYVFM HPDGKEGTHK FPAAEIWVMD TKTKQRVARI DATA SEQUENCE PGRDALSMTI DQQRNLMLTL DGGNVNVYDI SQPEPKLLRT IEGAAEASLQ DATA SEQUENCE VQFHPV 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 75 V HA 0.000 nan 4.120 nan 0.000 0.244 75 V C 0.000 176.175 176.094 0.134 0.000 1.182 75 V CA 0.000 62.368 62.300 0.113 0.000 1.235 75 V CB 0.000 31.873 31.823 0.083 0.000 1.184 76 L N 3.017 124.331 121.223 0.152 0.000 2.475 76 L HA 0.514 4.854 4.340 -0.001 0.000 0.253 76 L C 1.787 178.776 176.870 0.197 0.000 1.198 76 L CA 0.841 55.728 54.840 0.079 0.000 0.814 76 L CB 0.896 42.925 42.059 -0.049 0.000 1.134 76 L HN 0.792 nan 8.230 nan 0.000 0.478 77 T N -0.351 114.273 114.554 0.116 0.000 2.809 77 T HA 0.125 4.475 4.350 -0.001 0.000 0.260 77 T C 0.724 175.539 174.700 0.192 0.000 1.039 77 T CA 1.003 63.200 62.100 0.162 0.000 1.141 77 T CB -0.120 68.797 68.868 0.081 0.000 0.869 77 T HN 0.715 nan 8.240 nan 0.000 0.437 78 G N -1.229 107.587 108.800 0.027 0.000 2.938 78 G HA2 0.475 4.435 3.960 -0.001 0.000 0.258 78 G HA3 0.475 4.435 3.960 -0.001 0.000 0.258 78 G C 0.739 175.466 174.900 -0.289 0.000 1.356 78 G CA -0.085 45.002 45.100 -0.022 0.000 1.052 78 G HN 0.619 nan 8.290 nan 0.000 0.550 79 G N -1.550 107.154 108.800 -0.161 0.000 2.148 79 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.254 79 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.254 79 G C 0.386 175.165 174.900 -0.202 0.000 0.981 79 G CA 0.558 45.553 45.100 -0.175 0.000 0.670 79 G HN 0.813 nan 8.290 nan 0.000 0.528 80 H N 0.437 119.528 119.070 0.035 0.000 2.551 80 H HA 0.543 5.098 4.556 -0.001 0.000 0.358 80 H C 0.434 175.784 175.328 0.037 0.000 1.151 80 H CA 0.554 56.620 56.048 0.031 0.000 1.374 80 H CB 1.377 31.155 29.762 0.026 0.000 1.473 80 H HN 0.201 nan 8.280 nan 0.000 0.574 81 S N 0.602 116.401 115.700 0.166 0.000 2.687 81 S HA 0.188 4.657 4.470 -0.001 0.000 0.283 81 S C 0.223 174.873 174.600 0.083 0.000 1.170 81 S CA -0.877 57.387 58.200 0.106 0.000 1.008 81 S CB 1.545 64.789 63.200 0.073 0.000 1.026 81 S HN 0.301 nan 8.310 nan 0.000 0.541 82 V N 3.028 122.974 119.914 0.054 0.000 2.694 82 V HA -0.022 4.098 4.120 -0.001 0.000 0.306 82 V C 1.573 177.664 176.094 -0.005 0.000 1.054 82 V CA 0.784 63.091 62.300 0.012 0.000 1.161 82 V CB 0.929 32.752 31.823 -0.001 0.000 0.916 82 V HN 1.119 nan 8.190 nan 0.000 0.490 83 S N 3.232 118.916 115.700 -0.026 0.000 2.470 83 S HA 0.202 4.672 4.470 -0.001 0.000 0.225 83 S C 0.776 175.353 174.600 -0.039 0.000 1.006 83 S CA 0.363 58.544 58.200 -0.030 0.000 0.934 83 S CB 0.092 63.266 63.200 -0.043 0.000 0.778 83 S HN 1.048 nan 8.310 nan 0.000 0.517 84 A N 2.918 125.706 122.820 -0.053 0.000 2.306 84 A HA 0.736 5.056 4.320 -0.001 0.000 0.330 84 A C -2.564 174.982 177.584 -0.062 0.000 1.146 84 A CA -2.243 49.757 52.037 -0.062 0.000 0.827 84 A CB 0.388 19.340 19.000 -0.080 0.000 1.178 84 A HN 0.307 nan 8.150 nan 0.000 0.490 85 P HA 0.048 nan 4.420 nan 0.000 0.269 85 P C 0.218 177.462 177.300 -0.093 0.000 1.215 85 P CA 0.093 63.156 63.100 -0.062 0.000 0.780 85 P CB 0.590 32.264 31.700 -0.044 0.000 0.898 86 Q N 1.208 120.917 119.800 -0.152 0.000 2.112 86 Q HA -0.236 4.103 4.340 -0.001 0.000 0.206 86 Q C 1.905 177.802 176.000 -0.171 0.000 0.987 86 Q CA 2.142 57.735 55.803 -0.350 0.000 0.858 86 Q CB -0.234 28.174 28.738 -0.550 0.000 0.905 86 Q HN 0.669 nan 8.270 nan 0.000 0.420 87 E N 0.157 120.338 120.200 -0.032 0.000 2.401 87 E HA -0.175 4.174 4.350 -0.001 0.000 0.199 87 E C 0.895 177.618 176.600 0.206 0.000 1.023 87 E CA 1.040 57.501 56.400 0.102 0.000 0.859 87 E CB -0.073 29.675 29.700 0.080 0.000 0.780 87 E HN 0.267 nan 8.360 nan 0.000 0.523 88 N N 0.428 119.177 118.700 0.082 0.000 2.299 88 N HA 0.080 4.819 4.740 -0.001 0.000 0.187 88 N C -0.327 175.268 175.510 0.142 0.000 1.099 88 N CA 0.119 53.169 53.050 0.000 0.000 0.867 88 N CB 0.355 38.743 38.487 -0.165 0.000 0.974 88 N HN 0.118 nan 8.380 nan 0.000 0.477 89 R N 0.823 121.421 120.500 0.164 0.000 2.357 89 R HA 0.484 4.823 4.340 -0.001 0.000 0.296 89 R C 0.196 176.551 176.300 0.093 0.000 1.052 89 R CA -0.340 55.791 56.100 0.051 0.000 0.988 89 R CB 1.263 31.549 30.300 -0.024 0.000 1.025 89 R HN 0.138 nan 8.270 nan 0.000 0.469 90 I N -1.550 118.918 120.570 -0.169 0.000 3.042 90 I HA 0.511 4.681 4.170 -0.001 0.000 0.310 90 I C -1.335 174.473 176.117 -0.514 0.000 1.117 90 I CA -1.329 59.840 61.300 -0.218 0.000 1.003 90 I CB 2.013 39.877 38.000 -0.227 0.000 1.228 90 I HN 0.421 nan 8.210 nan 0.000 0.443 91 Y N 2.881 123.175 120.300 -0.011 0.000 2.332 91 Y HA 0.556 5.106 4.550 -0.001 0.000 0.326 91 Y C -0.539 175.355 175.900 -0.011 0.000 0.978 91 Y CA -0.892 57.208 58.100 0.000 0.000 1.205 91 Y CB 2.069 40.520 38.460 -0.016 0.000 1.131 91 Y HN 0.270 nan 8.280 nan 0.000 0.462 92 V N 5.207 125.184 119.914 0.105 0.000 2.333 92 V HA 0.227 4.347 4.120 -0.001 0.000 0.274 92 V C 0.006 176.100 176.094 -0.001 0.000 1.028 92 V CA -0.675 61.660 62.300 0.060 0.000 0.851 92 V CB 1.054 32.942 31.823 0.108 0.000 1.000 92 V HN 0.694 nan 8.190 nan 0.000 0.456 93 M N 4.964 124.540 119.600 -0.041 0.000 2.201 93 M HA 0.336 4.815 4.480 -0.001 0.000 0.345 93 M C -0.387 175.819 176.300 -0.156 0.000 1.352 93 M CA -0.214 55.022 55.300 -0.107 0.000 1.218 93 M CB 0.126 32.663 32.600 -0.105 0.000 1.512 93 M HN 0.573 nan 8.290 nan 0.000 0.447 94 D N 2.308 122.575 120.400 -0.221 0.000 2.380 94 D HA 0.177 4.817 4.640 -0.001 0.000 0.230 94 D C 0.835 177.036 176.300 -0.166 0.000 1.154 94 D CA 0.159 54.039 54.000 -0.200 0.000 0.859 94 D CB 1.058 41.677 40.800 -0.302 0.000 1.045 94 D HN 0.748 nan 8.370 nan 0.000 0.495 95 S N 2.162 117.780 115.700 -0.136 0.000 2.423 95 S HA -0.129 4.341 4.470 -0.001 0.000 0.231 95 S C 1.144 175.708 174.600 -0.060 0.000 1.014 95 S CA 0.442 58.572 58.200 -0.116 0.000 0.965 95 S CB -0.425 62.726 63.200 -0.083 0.000 0.785 95 S HN 0.519 nan 8.310 nan 0.000 0.495 96 V N 1.680 121.581 119.914 -0.021 0.000 5.691 96 V HA -0.235 3.885 4.120 -0.001 0.000 0.288 96 V C 0.798 176.911 176.094 0.032 0.000 0.615 96 V CA 0.954 63.271 62.300 0.027 0.000 0.619 96 V CB -2.990 28.856 31.823 0.039 0.000 0.296 96 V HN 0.607 nan 8.190 nan 0.000 0.834 97 F N 0.628 120.515 119.950 -0.105 0.000 2.192 97 F HA -0.208 4.319 4.527 -0.001 0.000 0.301 97 F C 2.086 177.809 175.800 -0.127 0.000 1.079 97 F CA 2.492 60.420 58.000 -0.119 0.000 1.303 97 F CB 0.065 38.994 39.000 -0.119 0.000 1.024 97 F HN 0.341 nan 8.300 nan 0.000 0.494 98 M N -1.060 118.484 119.600 -0.093 0.000 2.279 98 M HA -0.140 4.339 4.480 -0.001 0.000 0.264 98 M C 0.199 176.048 176.300 -0.751 0.000 1.062 98 M CA 1.496 56.581 55.300 -0.357 0.000 1.099 98 M CB -0.926 31.508 32.600 -0.277 0.000 1.394 98 M HN 0.121 nan 8.290 nan 0.000 0.426 99 H N -0.352 118.676 119.070 -0.069 0.000 2.511 99 H HA 0.190 4.746 4.556 -0.001 0.000 0.228 99 H C 0.690 175.984 175.328 -0.055 0.000 1.424 99 H CA -0.403 55.615 56.048 -0.050 0.000 1.321 99 H CB 0.343 30.095 29.762 -0.015 0.000 1.720 99 H HN 0.097 nan 8.280 nan 0.000 0.512 100 L N 2.055 123.233 121.223 -0.076 0.000 2.353 100 L HA -0.096 4.243 4.340 -0.001 0.000 0.220 100 L C 2.252 179.119 176.870 -0.005 0.000 1.133 100 L CA 1.756 56.515 54.840 -0.136 0.000 0.798 100 L CB -0.343 41.517 42.059 -0.332 0.000 0.922 100 L HN 0.430 nan 8.230 nan 0.000 0.445 101 T N -4.305 110.355 114.554 0.177 0.000 3.118 101 T HA -0.085 4.265 4.350 -0.001 0.000 0.260 101 T C 1.231 175.996 174.700 0.110 0.000 1.139 101 T CA 0.755 62.988 62.100 0.222 0.000 1.085 101 T CB -0.286 68.699 68.868 0.196 0.000 0.934 101 T HN 0.490 nan 8.240 nan 0.000 0.518 102 E N 1.922 122.165 120.200 0.072 0.000 2.989 102 E HA 0.222 4.572 4.350 -0.001 0.000 0.207 102 E C -0.073 176.534 176.600 0.012 0.000 0.989 102 E CA -0.381 56.049 56.400 0.050 0.000 1.186 102 E CB 0.449 30.185 29.700 0.060 0.000 1.141 102 E HN 0.639 nan 8.360 nan 0.000 0.454 103 S N 1.273 116.951 115.700 -0.036 0.000 2.576 103 S HA 0.240 4.709 4.470 -0.001 0.000 0.272 103 S C 0.215 174.762 174.600 -0.088 0.000 1.352 103 S CA -0.443 57.705 58.200 -0.086 0.000 1.021 103 S CB 1.083 64.197 63.200 -0.144 0.000 0.887 103 S HN 0.377 nan 8.310 nan 0.000 0.542 104 R N -0.327 120.087 120.500 -0.142 0.000 2.712 104 R HA 0.489 4.828 4.340 -0.001 0.000 0.272 104 R C -2.255 173.896 176.300 -0.248 0.000 1.032 104 R CA -0.906 55.100 56.100 -0.157 0.000 0.874 104 R CB 0.444 30.701 30.300 -0.071 0.000 1.256 104 R HN 0.495 nan 8.270 nan 0.000 0.468 105 V N 2.595 122.401 119.914 -0.180 0.000 2.370 105 V HA 0.367 4.487 4.120 -0.001 0.000 0.279 105 V C -0.318 175.751 176.094 -0.041 0.000 1.029 105 V CA -0.690 61.536 62.300 -0.123 0.000 0.870 105 V CB 0.937 32.730 31.823 -0.050 0.000 0.984 105 V HN 0.572 nan 8.190 nan 0.000 0.451 106 H N 3.114 122.193 119.070 0.016 0.000 2.467 106 H HA 0.558 5.113 4.556 -0.001 0.000 0.326 106 H C -0.439 174.766 175.328 -0.205 0.000 1.094 106 H CA -0.710 55.293 56.048 -0.076 0.000 1.253 106 H CB 1.914 31.786 29.762 0.184 0.000 1.439 106 H HN 0.396 nan 8.280 nan 0.000 0.479 107 V N 5.077 124.739 119.914 -0.420 0.000 2.398 107 V HA 0.252 4.372 4.120 -0.001 0.000 0.286 107 V C -0.566 175.143 176.094 -0.642 0.000 1.026 107 V CA -0.632 61.364 62.300 -0.507 0.000 0.868 107 V CB 0.377 31.924 31.823 -0.460 0.000 0.982 107 V HN 0.609 nan 8.190 nan 0.000 0.443 108 Y N 1.371 121.448 120.300 -0.373 0.000 2.524 108 Y HA 0.458 5.007 4.550 -0.001 0.000 0.344 108 Y C 0.108 175.902 175.900 -0.177 0.000 1.012 108 Y CA -0.883 57.078 58.100 -0.232 0.000 1.068 108 Y CB 1.821 40.207 38.460 -0.123 0.000 1.249 108 Y HN 0.565 nan 8.280 nan 0.000 0.468 109 D N 1.423 121.856 120.400 0.056 0.000 2.347 109 D HA 0.010 4.650 4.640 -0.001 0.000 0.235 109 D C 0.307 176.619 176.300 0.020 0.000 1.149 109 D CA -0.252 53.740 54.000 -0.014 0.000 0.850 109 D CB 0.611 41.371 40.800 -0.066 0.000 1.061 109 D HN 0.598 nan 8.370 nan 0.000 0.487 110 Y N 1.794 122.109 120.300 0.025 0.000 2.509 110 Y HA -0.053 4.497 4.550 -0.001 0.000 0.293 110 Y C 1.965 177.881 175.900 0.026 0.000 1.133 110 Y CA 1.216 59.324 58.100 0.012 0.000 1.283 110 Y CB -0.739 37.734 38.460 0.022 0.000 1.001 110 Y HN 0.298 nan 8.280 nan 0.000 0.555 111 T N -1.376 112.882 114.554 -0.493 0.000 2.985 111 T HA -0.087 4.263 4.350 -0.001 0.000 0.266 111 T C 1.032 175.665 174.700 -0.113 0.000 1.076 111 T CA 1.161 63.064 62.100 -0.328 0.000 1.135 111 T CB -0.479 68.148 68.868 -0.401 0.000 0.890 111 T HN 0.618 nan 8.240 nan 0.000 0.480 112 N N -0.370 118.283 118.700 -0.077 0.000 2.082 112 N HA 0.258 4.997 4.740 -0.001 0.000 0.228 112 N C 1.307 176.827 175.510 0.017 0.000 1.341 112 N CA 0.305 53.339 53.050 -0.026 0.000 0.873 112 N CB -0.022 38.445 38.487 -0.034 0.000 1.137 112 N HN 0.515 nan 8.380 nan 0.000 0.505 113 G N 0.780 109.609 108.800 0.047 0.000 2.168 113 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.263 113 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.263 113 G C -0.148 174.903 174.900 0.252 0.000 0.977 113 G CA 0.530 45.697 45.100 0.112 0.000 0.659 113 G HN 0.644 nan 8.290 nan 0.000 0.533 114 K N -0.009 120.490 120.400 0.165 0.000 2.368 114 K HA 0.395 4.714 4.320 -0.001 0.000 0.282 114 K C 0.046 176.692 176.600 0.076 0.000 1.035 114 K CA -0.822 55.540 56.287 0.125 0.000 0.973 114 K CB 0.061 32.578 32.500 0.028 0.000 0.957 114 K HN 0.100 nan 8.250 nan 0.000 0.474 115 F N 6.059 125.876 119.950 -0.222 0.000 2.506 115 F HA 0.061 4.587 4.527 -0.001 0.000 0.371 115 F C 0.460 176.041 175.800 -0.364 0.000 1.078 115 F CA 0.050 57.668 58.000 -0.637 0.000 1.195 115 F CB 0.410 39.083 39.000 -0.545 0.000 1.099 115 F HN 0.532 nan 8.300 nan 0.000 0.548 116 L N 5.262 126.065 121.223 -0.700 0.000 2.515 116 L HA 0.468 4.807 4.340 -0.001 0.000 0.223 116 L C 1.075 177.714 176.870 -0.386 0.000 1.079 116 L CA 0.378 54.982 54.840 -0.393 0.000 0.857 116 L CB -0.379 41.496 42.059 -0.307 0.000 1.050 116 L HN 0.848 nan 8.230 nan 0.000 0.476 117 G N 0.409 108.746 108.800 -0.772 0.000 2.343 117 G HA2 0.429 4.389 3.960 -0.001 0.000 0.289 117 G HA3 0.429 4.389 3.960 -0.001 0.000 0.289 117 G C -1.710 172.912 174.900 -0.464 0.000 1.295 117 G CA -0.260 44.616 45.100 -0.372 0.000 0.869 117 G HN -0.038 nan 8.290 nan 0.000 0.522 118 M N -1.895 117.652 119.600 -0.089 0.000 2.603 118 M HA 0.819 5.299 4.480 -0.001 0.000 0.275 118 M C -1.580 174.706 176.300 -0.024 0.000 1.226 118 M CA -0.957 54.348 55.300 0.008 0.000 0.870 118 M CB 1.859 34.615 32.600 0.259 0.000 1.716 118 M HN 0.830 nan 8.290 nan 0.000 0.482 119 V N 2.055 121.894 119.914 -0.125 0.000 2.483 119 V HA 0.696 4.815 4.120 -0.001 0.000 0.297 119 V C -2.380 173.537 176.094 -0.296 0.000 1.027 119 V CA -1.257 60.803 62.300 -0.400 0.000 0.855 119 V CB 1.980 33.370 31.823 -0.722 0.000 0.995 119 V HN 0.819 nan 8.190 nan 0.000 0.424 120 P HA 0.230 nan 4.420 nan 0.000 0.275 120 P C 0.223 177.487 177.300 -0.060 0.000 1.227 120 P CA 0.069 63.144 63.100 -0.042 0.000 0.781 120 P CB 1.010 32.767 31.700 0.095 0.000 0.906 121 T N -1.125 113.397 114.554 -0.053 0.000 3.399 121 T HA 0.539 4.888 4.350 -0.001 0.000 0.305 121 T C 0.701 175.344 174.700 -0.095 0.000 0.983 121 T CA 0.308 62.367 62.100 -0.069 0.000 0.967 121 T CB -0.483 68.318 68.868 -0.111 0.000 1.186 121 T HN 0.599 nan 8.240 nan 0.000 0.504 122 A N 1.889 124.675 122.820 -0.057 0.000 5.584 122 A HA -0.161 4.158 4.320 -0.001 0.000 0.303 122 A C -0.029 177.544 177.584 -0.018 0.000 1.923 122 A CA 0.833 52.829 52.037 -0.069 0.000 0.717 122 A CB -1.745 17.057 19.000 -0.330 0.000 1.281 122 A HN 1.177 nan 8.150 nan 0.000 0.379 123 F N 3.168 123.027 119.950 -0.152 0.000 2.444 123 F HA 0.461 4.987 4.527 -0.001 0.000 0.360 123 F C 1.263 177.027 175.800 -0.060 0.000 1.106 123 F CA 0.510 58.464 58.000 -0.078 0.000 1.170 123 F CB -0.085 38.892 39.000 -0.038 0.000 1.113 123 F HN 0.857 nan 8.300 nan 0.000 0.521 124 N N 4.226 122.546 118.700 -0.632 0.000 2.688 124 N HA -0.172 4.568 4.740 -0.001 0.000 0.258 124 N C 0.076 175.484 175.510 -0.171 0.000 1.016 124 N CA 0.244 53.002 53.050 -0.488 0.000 0.747 124 N CB -0.748 37.331 38.487 -0.679 0.000 0.895 124 N HN 0.973 nan 8.380 nan 0.000 0.543 125 G N 0.968 109.672 108.800 -0.160 0.000 2.544 125 G HA2 0.177 4.136 3.960 -0.001 0.000 0.242 125 G HA3 0.177 4.136 3.960 -0.001 0.000 0.242 125 G C -0.414 174.416 174.900 -0.118 0.000 1.247 125 G CA -0.095 44.945 45.100 -0.099 0.000 0.840 125 G HN 0.605 nan 8.290 nan 0.000 0.578 126 H N -0.952 117.993 119.070 -0.210 0.000 2.731 126 H HA 0.640 5.195 4.556 -0.001 0.000 0.368 126 H C -0.931 174.358 175.328 -0.066 0.000 1.168 126 H CA -0.633 55.319 56.048 -0.160 0.000 1.181 126 H CB 2.595 32.193 29.762 -0.273 0.000 1.743 126 H HN 0.412 nan 8.280 nan 0.000 0.547 127 V N 1.860 121.939 119.914 0.276 0.000 3.012 127 V HA 0.321 4.440 4.120 -0.001 0.000 0.307 127 V C -1.562 174.729 176.094 0.328 0.000 1.166 127 V CA -0.427 62.058 62.300 0.309 0.000 0.974 127 V CB 2.438 34.305 31.823 0.073 0.000 1.040 127 V HN 0.979 nan 8.190 nan 0.000 0.428 128 Q N 3.616 123.535 119.800 0.198 0.000 2.511 128 Q HA 0.787 5.127 4.340 -0.001 0.000 0.289 128 Q C -2.117 173.734 176.000 -0.247 0.000 1.021 128 Q CA -0.931 54.839 55.803 -0.056 0.000 0.785 128 Q CB 2.446 31.104 28.738 -0.133 0.000 1.472 128 Q HN 0.470 nan 8.270 nan 0.000 0.411 129 V N 1.801 121.489 119.914 -0.377 0.000 2.483 129 V HA 0.376 4.495 4.120 -0.001 0.000 0.295 129 V C 0.203 176.002 176.094 -0.492 0.000 1.035 129 V CA -0.477 61.491 62.300 -0.554 0.000 0.896 129 V CB 1.539 32.939 31.823 -0.705 0.000 0.986 129 V HN 0.918 nan 8.190 nan 0.000 0.447 130 S N 3.495 118.799 115.700 -0.660 0.000 2.563 130 S HA 0.034 4.504 4.470 -0.001 0.000 0.284 130 S C 1.010 175.476 174.600 -0.224 0.000 1.331 130 S CA -0.274 57.641 58.200 -0.475 0.000 1.047 130 S CB 0.253 63.165 63.200 -0.480 0.000 0.859 130 S HN 0.694 nan 8.310 nan 0.000 0.514 131 N N 2.209 120.851 118.700 -0.096 0.000 2.205 131 N HA -0.140 4.600 4.740 -0.001 0.000 0.186 131 N C 1.160 176.646 175.510 -0.040 0.000 1.015 131 N CA 1.643 54.661 53.050 -0.053 0.000 0.862 131 N CB -0.562 37.918 38.487 -0.011 0.000 0.986 131 N HN 0.940 nan 8.380 nan 0.000 0.429 132 D N -1.192 119.185 120.400 -0.039 0.000 2.349 132 D HA 0.075 4.715 4.640 -0.001 0.000 0.224 132 D C 1.216 177.523 176.300 0.013 0.000 1.029 132 D CA 0.771 54.767 54.000 -0.007 0.000 0.879 132 D CB -0.418 40.381 40.800 -0.001 0.000 0.906 132 D HN 0.228 nan 8.370 nan 0.000 0.528 133 G N 0.705 109.485 108.800 -0.034 0.000 2.179 133 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.260 133 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.260 133 G C 1.076 176.049 174.900 0.123 0.000 0.977 133 G CA 0.560 45.695 45.100 0.058 0.000 0.641 133 G HN 0.473 nan 8.290 nan 0.000 0.533 134 K N -0.724 119.684 120.400 0.013 0.000 2.284 134 K HA 0.138 4.457 4.320 -0.001 0.000 0.198 134 K C 0.788 177.386 176.600 -0.003 0.000 1.048 134 K CA 0.604 56.910 56.287 0.032 0.000 0.987 134 K CB 0.172 32.681 32.500 0.016 0.000 0.800 134 K HN 0.181 nan 8.250 nan 0.000 0.486 135 K N 0.812 121.140 120.400 -0.120 0.000 2.443 135 K HA 0.443 4.763 4.320 -0.001 0.000 0.251 135 K C -0.612 175.783 176.600 -0.342 0.000 0.972 135 K CA -0.600 55.591 56.287 -0.161 0.000 0.833 135 K CB 2.269 34.677 32.500 -0.152 0.000 1.317 135 K HN -0.094 nan 8.250 nan 0.000 0.441 136 I N 2.010 122.480 120.570 -0.168 0.000 2.377 136 I HA 0.336 4.506 4.170 -0.001 0.000 0.293 136 I C -0.679 175.446 176.117 0.014 0.000 0.987 136 I CA -0.876 60.302 61.300 -0.202 0.000 1.185 136 I CB 0.908 38.858 38.000 -0.085 0.000 1.341 136 I HN 0.378 nan 8.210 nan 0.000 0.455 137 Y N 3.702 124.059 120.300 0.094 0.000 2.335 137 Y HA 0.463 5.012 4.550 -0.001 0.000 0.338 137 Y C 0.624 176.743 175.900 0.366 0.000 0.977 137 Y CA -0.977 57.266 58.100 0.239 0.000 1.114 137 Y CB 2.034 40.587 38.460 0.155 0.000 1.182 137 Y HN 0.498 nan 8.280 nan 0.000 0.463 138 T N 1.166 116.032 114.554 0.520 0.000 2.932 138 T HA 0.681 5.030 4.350 -0.001 0.000 0.289 138 T C -0.760 174.003 174.700 0.105 0.000 1.039 138 T CA -0.995 61.274 62.100 0.281 0.000 1.024 138 T CB 2.170 71.109 68.868 0.117 0.000 1.090 138 T HN 0.700 nan 8.240 nan 0.000 0.496 139 M N 2.095 121.519 119.600 -0.293 0.000 2.326 139 M HA 0.606 5.085 4.480 -0.001 0.000 0.306 139 M C -1.049 175.132 176.300 -0.198 0.000 1.054 139 M CA -0.145 54.917 55.300 -0.397 0.000 0.922 139 M CB 1.958 33.945 32.600 -1.023 0.000 1.632 139 M HN 1.048 nan 8.290 nan 0.000 0.436 140 T N 1.483 115.971 114.554 -0.110 0.000 2.711 140 T HA 0.610 4.960 4.350 -0.001 0.000 0.302 140 T C -1.591 173.040 174.700 -0.114 0.000 1.373 140 T CA -0.343 61.684 62.100 -0.121 0.000 1.000 140 T CB 2.143 70.887 68.868 -0.206 0.000 1.483 140 T HN 0.675 nan 8.240 nan 0.000 0.499 141 T N 2.003 116.471 114.554 -0.143 0.000 2.848 141 T HA 0.694 5.043 4.350 -0.001 0.000 0.285 141 T C -1.617 172.938 174.700 -0.240 0.000 0.995 141 T CA -0.250 61.788 62.100 -0.103 0.000 0.970 141 T CB 0.573 69.469 68.868 0.047 0.000 0.976 141 T HN 0.435 nan 8.240 nan 0.000 0.441 142 Y N 1.432 121.690 120.300 -0.070 0.000 2.549 142 Y HA 0.572 5.121 4.550 -0.001 0.000 0.339 142 Y C 0.830 176.580 175.900 -0.251 0.000 1.053 142 Y CA -1.030 57.036 58.100 -0.057 0.000 1.105 142 Y CB 1.573 40.014 38.460 -0.031 0.000 1.258 142 Y HN 0.570 nan 8.280 nan 0.000 0.478 143 H N 0.123 119.281 119.070 0.147 0.000 2.821 143 H HA 0.203 4.758 4.556 -0.001 0.000 0.373 143 H C -0.064 175.297 175.328 0.056 0.000 1.165 143 H CA -0.630 55.455 56.048 0.062 0.000 1.154 143 H CB 2.199 31.959 29.762 -0.003 0.000 1.765 143 H HN 0.801 nan 8.280 nan 0.000 0.549 144 E N 0.783 121.069 120.200 0.143 0.000 2.160 144 E HA -0.135 4.214 4.350 -0.001 0.000 0.195 144 E C 0.557 177.197 176.600 0.066 0.000 0.991 144 E CA 0.991 57.434 56.400 0.071 0.000 0.810 144 E CB 0.350 30.075 29.700 0.042 0.000 0.742 144 E HN 0.216 nan 8.360 nan 0.000 0.466 145 R N -0.397 120.148 120.500 0.075 0.000 2.659 145 R HA 0.281 4.620 4.340 -0.001 0.000 0.418 145 R C 0.716 177.035 176.300 0.031 0.000 1.076 145 R CA -0.116 56.008 56.100 0.041 0.000 1.093 145 R CB 0.170 30.479 30.300 0.015 0.000 1.400 145 R HN 0.196 nan 8.270 nan 0.000 0.583 146 I N -0.697 119.920 120.570 0.079 0.000 4.701 146 I HA -0.469 3.700 4.170 -0.001 0.000 0.046 146 I C 1.413 177.462 176.117 -0.114 0.000 0.626 146 I CA 2.509 63.839 61.300 0.051 0.000 0.723 146 I CB -1.450 36.572 38.000 0.036 0.000 0.675 146 I HN 0.249 nan 8.210 nan 0.000 0.157 147 T N 0.324 114.799 114.554 -0.132 0.000 3.086 147 T HA 0.342 4.691 4.350 -0.001 0.000 0.250 147 T C 0.398 174.970 174.700 -0.214 0.000 1.074 147 T CA 0.333 62.307 62.100 -0.209 0.000 0.988 147 T CB -0.057 68.735 68.868 -0.127 0.000 0.988 147 T HN 0.749 nan 8.240 nan 0.000 0.530 148 R N -0.813 119.592 120.500 -0.158 0.000 2.752 148 R HA 0.667 5.007 4.340 -0.001 0.000 0.271 148 R C -0.109 176.177 176.300 -0.024 0.000 1.026 148 R CA -0.601 55.435 56.100 -0.106 0.000 0.901 148 R CB 0.500 30.764 30.300 -0.060 0.000 1.243 148 R HN 0.373 nan 8.270 nan 0.000 0.463 149 G N 0.934 109.744 108.800 0.016 0.000 2.710 149 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.668 149 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.668 149 G C -1.247 173.735 174.900 0.138 0.000 1.320 149 G CA -0.226 44.912 45.100 0.063 0.000 0.860 149 G HN 0.801 nan 8.290 nan 0.000 0.538 150 K N 0.038 120.495 120.400 0.096 0.000 2.401 150 K HA 0.355 4.674 4.320 -0.001 0.000 0.278 150 K C 0.943 177.574 176.600 0.053 0.000 1.018 150 K CA -0.219 56.113 56.287 0.075 0.000 0.981 150 K CB 0.378 32.894 32.500 0.026 0.000 0.933 150 K HN 0.680 nan 8.250 nan 0.000 0.477 151 R N 2.002 122.486 120.500 -0.026 0.000 2.390 151 R HA 0.141 4.480 4.340 -0.001 0.000 0.291 151 R C -1.135 175.062 176.300 -0.171 0.000 1.070 151 R CA -0.165 55.742 56.100 -0.321 0.000 1.014 151 R CB 0.868 31.017 30.300 -0.251 0.000 1.007 151 R HN 0.535 nan 8.270 nan 0.000 0.466 152 S N 3.437 119.041 115.700 -0.160 0.000 2.707 152 S HA 0.200 4.670 4.470 -0.001 0.000 0.312 152 S C -1.547 173.059 174.600 0.010 0.000 1.116 152 S CA -0.916 57.264 58.200 -0.034 0.000 1.078 152 S CB 1.374 64.590 63.200 0.026 0.000 0.997 152 S HN 0.569 nan 8.310 nan 0.000 0.477 153 D N 2.650 123.038 120.400 -0.019 0.000 2.256 153 D HA 0.522 5.161 4.640 -0.001 0.000 0.250 153 D C 0.048 176.370 176.300 0.037 0.000 1.093 153 D CA -0.114 53.883 54.000 -0.004 0.000 0.882 153 D CB 1.502 42.278 40.800 -0.042 0.000 1.185 153 D HN 0.382 nan 8.370 nan 0.000 0.437 154 V N -0.785 119.175 119.914 0.076 0.000 3.114 154 V HA 0.663 4.782 4.120 -0.001 0.000 0.308 154 V C -0.685 175.481 176.094 0.120 0.000 1.168 154 V CA -0.918 61.459 62.300 0.129 0.000 1.015 154 V CB 1.880 33.843 31.823 0.233 0.000 1.050 154 V HN 0.192 nan 8.190 nan 0.000 0.433 155 V N 2.150 122.160 119.914 0.160 0.000 2.532 155 V HA 0.577 4.697 4.120 -0.001 0.000 0.295 155 V C -0.046 176.218 176.094 0.284 0.000 1.041 155 V CA -0.262 62.164 62.300 0.210 0.000 0.926 155 V CB 1.571 33.525 31.823 0.218 0.000 0.992 155 V HN 1.055 nan 8.190 nan 0.000 0.457 156 E N 2.667 123.103 120.200 0.393 0.000 2.212 156 E HA 0.589 4.939 4.350 -0.001 0.000 0.268 156 E C -1.520 175.399 176.600 0.531 0.000 0.902 156 E CA -0.725 55.982 56.400 0.512 0.000 0.779 156 E CB 2.661 32.854 29.700 0.820 0.000 1.172 156 E HN 0.401 nan 8.360 nan 0.000 0.409 157 V N 2.676 122.774 119.914 0.306 0.000 2.370 157 V HA 0.333 4.452 4.120 -0.001 0.000 0.283 157 V C -1.016 175.143 176.094 0.109 0.000 1.023 157 V CA -0.726 61.759 62.300 0.308 0.000 0.857 157 V CB 0.274 32.202 31.823 0.175 0.000 0.985 157 V HN 0.593 nan 8.190 nan 0.000 0.443 158 W N 1.786 123.134 121.300 0.080 0.000 2.666 158 W HA 0.481 5.140 4.660 -0.001 0.000 0.334 158 W C -0.035 176.495 176.519 0.019 0.000 1.051 158 W CA -0.911 56.467 57.345 0.055 0.000 1.224 158 W CB 1.137 30.668 29.460 0.119 0.000 1.405 158 W HN 0.566 nan 8.180 nan 0.000 0.513 159 D N 1.153 121.676 120.400 0.205 0.000 2.417 159 D HA 0.312 4.952 4.640 -0.001 0.000 0.250 159 D C 1.111 177.526 176.300 0.192 0.000 1.166 159 D CA 0.469 54.556 54.000 0.144 0.000 0.881 159 D CB 1.488 42.344 40.800 0.093 0.000 1.164 159 D HN 0.435 nan 8.370 nan 0.000 0.467 160 A N 3.722 126.630 122.820 0.146 0.000 1.969 160 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 160 A C 1.634 179.337 177.584 0.197 0.000 1.169 160 A CA 1.242 53.392 52.037 0.188 0.000 0.635 160 A CB -0.132 19.001 19.000 0.221 0.000 0.810 160 A HN 0.659 nan 8.150 nan 0.000 0.445 161 D N -0.682 119.805 120.400 0.145 0.000 2.216 161 D HA 0.013 4.653 4.640 -0.001 0.000 0.208 161 D C 1.752 178.119 176.300 0.112 0.000 0.960 161 D CA 0.983 55.049 54.000 0.110 0.000 0.861 161 D CB -0.162 40.683 40.800 0.075 0.000 0.985 161 D HN 0.414 nan 8.370 nan 0.000 0.493 162 K N 0.322 120.795 120.400 0.121 0.000 2.365 162 K HA 0.176 4.496 4.320 -0.001 0.000 0.197 162 K C 0.396 177.106 176.600 0.182 0.000 1.042 162 K CA -0.050 56.312 56.287 0.126 0.000 0.987 162 K CB 0.581 33.137 32.500 0.094 0.000 0.779 162 K HN 0.011 nan 8.250 nan 0.000 0.484 163 L N 2.317 123.683 121.223 0.238 0.000 3.660 163 L HA -0.226 4.113 4.340 -0.001 0.000 0.440 163 L C -0.436 176.768 176.870 0.557 0.000 1.262 163 L CA 0.520 55.575 54.840 0.359 0.000 0.837 163 L CB -2.327 39.872 42.059 0.233 0.000 1.689 163 L HN 0.303 nan 8.230 nan 0.000 0.890 164 T N -3.067 111.750 114.554 0.437 0.000 2.885 164 T HA 0.583 4.933 4.350 -0.001 0.000 0.285 164 T C -0.463 174.112 174.700 -0.208 0.000 1.019 164 T CA -0.770 61.442 62.100 0.186 0.000 1.010 164 T CB 2.319 71.225 68.868 0.063 0.000 1.022 164 T HN 0.152 nan 8.240 nan 0.000 0.466 165 F N 1.686 121.042 119.950 -0.991 0.000 2.484 165 F HA 0.349 4.876 4.527 -0.001 0.000 0.360 165 F C 1.019 176.479 175.800 -0.567 0.000 1.101 165 F CA -0.203 56.980 58.000 -1.362 0.000 1.251 165 F CB 0.739 38.994 39.000 -1.242 0.000 1.132 165 F HN 0.836 nan 8.300 nan 0.000 0.570 166 E N 2.934 122.307 120.200 -1.379 0.000 2.357 166 E HA 0.130 4.479 4.350 -0.001 0.000 0.202 166 E C -0.452 175.492 176.600 -1.092 0.000 0.855 166 E CA -0.132 55.716 56.400 -0.920 0.000 1.048 166 E CB 0.600 30.035 29.700 -0.441 0.000 1.037 166 E HN 0.471 nan 8.360 nan 0.000 0.499 167 K N 1.096 120.777 120.400 -1.198 0.000 2.543 167 K HA 0.202 4.521 4.320 -0.001 0.000 0.255 167 K C -1.837 174.658 176.600 -0.175 0.000 0.934 167 K CA -0.379 55.597 56.287 -0.519 0.000 0.810 167 K CB 2.376 34.741 32.500 -0.224 0.000 1.315 167 K HN -0.104 nan 8.250 nan 0.000 0.433 168 E N 4.696 124.996 120.200 0.166 0.000 2.179 168 E HA 0.376 4.726 4.350 -0.001 0.000 0.275 168 E C -1.095 175.592 176.600 0.144 0.000 0.945 168 E CA -0.699 55.864 56.400 0.273 0.000 0.792 168 E CB 1.022 30.905 29.700 0.305 0.000 1.125 168 E HN 0.469 nan 8.360 nan 0.000 0.397 169 I N 3.287 123.944 120.570 0.145 0.000 2.382 169 I HA 0.187 4.357 4.170 -0.001 0.000 0.286 169 I C -0.289 175.894 176.117 0.109 0.000 1.002 169 I CA -0.709 60.657 61.300 0.110 0.000 1.135 169 I CB 1.938 40.000 38.000 0.102 0.000 1.288 169 I HN 0.395 nan 8.210 nan 0.000 0.448 170 S N 7.066 122.814 115.700 0.080 0.000 2.531 170 S HA 0.479 4.949 4.470 -0.001 0.000 0.279 170 S C -0.091 174.512 174.600 0.005 0.000 1.305 170 S CA -0.382 57.843 58.200 0.042 0.000 1.058 170 S CB 0.461 63.674 63.200 0.022 0.000 0.899 170 S HN 0.331 nan 8.310 nan 0.000 0.493 171 L N 4.032 125.219 121.223 -0.060 0.000 2.322 171 L HA 0.572 4.912 4.340 -0.001 0.000 0.269 171 L C -2.095 174.602 176.870 -0.288 0.000 1.012 171 L CA -2.618 52.084 54.840 -0.230 0.000 0.815 171 L CB 1.085 43.067 42.059 -0.127 0.000 1.295 171 L HN 0.372 nan 8.230 nan 0.000 0.438 172 P HA 0.119 nan 4.420 nan 0.000 0.272 172 P C -2.528 174.671 177.300 -0.168 0.000 1.223 172 P CA -1.385 61.542 63.100 -0.288 0.000 0.784 172 P CB -0.080 31.420 31.700 -0.334 0.000 0.923 173 P HA 0.095 nan 4.420 nan 0.000 0.225 173 P C 0.067 177.352 177.300 -0.025 0.000 1.768 173 P CA 0.238 63.304 63.100 -0.057 0.000 0.943 173 P CB -0.623 31.051 31.700 -0.042 0.000 1.936 174 K N -0.184 120.200 120.400 -0.027 0.000 2.625 174 K HA 0.173 4.493 4.320 -0.001 0.000 0.190 174 K C 0.302 176.918 176.600 0.027 0.000 1.174 174 K CA -0.740 55.556 56.287 0.015 0.000 1.103 174 K CB 0.078 32.592 32.500 0.023 0.000 0.900 174 K HN -0.051 nan 8.250 nan 0.000 0.540 175 R N 0.693 121.193 120.500 -0.001 0.000 2.698 175 R HA 0.134 4.474 4.340 -0.001 0.000 0.266 175 R C 0.063 176.373 176.300 0.016 0.000 1.026 175 R CA -0.485 55.608 56.100 -0.011 0.000 1.102 175 R CB 0.277 30.544 30.300 -0.056 0.000 0.978 175 R HN 0.030 nan 8.270 nan 0.000 0.436 176 V N 3.182 123.095 119.914 -0.002 0.000 2.540 176 V HA -0.002 4.118 4.120 -0.001 0.000 0.297 176 V C -0.301 175.831 176.094 0.063 0.000 1.024 176 V CA 0.481 62.830 62.300 0.082 0.000 1.105 176 V CB 0.338 32.210 31.823 0.081 0.000 0.938 176 V HN 0.841 nan 8.190 nan 0.000 0.482 177 Q N 5.469 125.373 119.800 0.174 0.000 2.368 177 Q HA 0.688 5.028 4.340 -0.001 0.000 0.256 177 Q C 0.102 176.257 176.000 0.258 0.000 0.980 177 Q CA 0.115 56.049 55.803 0.218 0.000 0.887 177 Q CB 1.700 30.613 28.738 0.292 0.000 1.221 177 Q HN 1.048 nan 8.270 nan 0.000 0.458 178 G N 1.417 110.397 108.800 0.300 0.000 2.451 178 G HA2 0.298 4.258 3.960 -0.001 0.000 0.292 178 G HA3 0.298 4.258 3.960 -0.001 0.000 0.292 178 G C -1.189 173.885 174.900 0.290 0.000 1.427 178 G CA -1.016 44.275 45.100 0.318 0.000 0.792 178 G HN 0.423 nan 8.290 nan 0.000 0.498 179 L N 0.681 122.029 121.223 0.208 0.000 2.499 179 L HA 0.114 4.454 4.340 -0.001 0.000 0.281 179 L C 0.481 177.363 176.870 0.020 0.000 1.234 179 L CA -0.369 54.471 54.840 -0.000 0.000 0.839 179 L CB 0.327 42.314 42.059 -0.120 0.000 1.104 179 L HN 0.462 nan 8.230 nan 0.000 0.500 180 N N 2.274 120.844 118.700 -0.218 0.000 3.254 180 N HA 0.077 4.816 4.740 -0.001 0.000 0.308 180 N C -0.728 174.756 175.510 -0.044 0.000 1.281 180 N CA 0.039 52.973 53.050 -0.194 0.000 1.212 180 N CB -0.134 38.156 38.487 -0.328 0.000 1.478 180 N HN 0.368 nan 8.380 nan 0.000 0.548 181 Y N 0.663 121.075 120.300 0.186 0.000 2.610 181 Y HA -0.077 4.473 4.550 -0.001 0.000 0.332 181 Y C 1.754 177.766 175.900 0.186 0.000 1.201 181 Y CA -0.213 58.014 58.100 0.211 0.000 1.465 181 Y CB 0.675 39.292 38.460 0.262 0.000 1.283 181 Y HN 0.208 nan 8.280 nan 0.000 0.563 182 D N 2.693 123.276 120.400 0.305 0.000 2.158 182 D HA -0.171 4.468 4.640 -0.001 0.000 0.197 182 D C 2.117 178.530 176.300 0.189 0.000 0.995 182 D CA 1.692 55.821 54.000 0.215 0.000 0.846 182 D CB -0.388 40.514 40.800 0.169 0.000 0.941 182 D HN 0.892 nan 8.370 nan 0.000 0.456 183 G N -0.159 108.751 108.800 0.183 0.000 2.776 183 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.209 183 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.209 183 G C 1.434 176.320 174.900 -0.024 0.000 1.145 183 G CA -0.047 45.093 45.100 0.067 0.000 0.791 183 G HN 0.273 nan 8.290 nan 0.000 0.530 184 L N -1.243 120.015 121.223 0.058 0.000 2.509 184 L HA 0.382 4.722 4.340 -0.001 0.000 0.222 184 L C 0.082 176.992 176.870 0.068 0.000 1.123 184 L CA 0.060 54.872 54.840 -0.046 0.000 0.856 184 L CB 0.280 42.352 42.059 0.022 0.000 0.985 184 L HN 0.157 nan 8.230 nan 0.000 0.456 185 F N 1.041 120.964 119.950 -0.046 0.000 3.287 185 F HA 0.460 4.986 4.527 -0.001 0.000 0.379 185 F C -0.472 175.328 175.800 -0.001 0.000 1.268 185 F CA -0.784 57.198 58.000 -0.031 0.000 1.220 185 F CB 0.383 39.409 39.000 0.043 0.000 1.687 185 F HN -0.234 nan 8.300 nan 0.000 0.648 186 R N 2.790 123.132 120.500 -0.264 0.000 3.003 186 R HA 0.611 4.950 4.340 -0.001 0.000 0.251 186 R C -1.114 175.013 176.300 -0.289 0.000 1.265 186 R CA -0.807 55.143 56.100 -0.250 0.000 1.026 186 R CB 1.990 32.198 30.300 -0.153 0.000 1.307 186 R HN 0.699 nan 8.270 nan 0.000 0.475 187 Q N -0.775 118.924 119.800 -0.168 0.000 2.511 187 Q HA 0.444 4.783 4.340 -0.001 0.000 0.289 187 Q C -0.937 175.045 176.000 -0.029 0.000 1.021 187 Q CA -0.900 54.842 55.803 -0.103 0.000 0.785 187 Q CB 1.730 30.442 28.738 -0.044 0.000 1.472 187 Q HN 0.609 nan 8.270 nan 0.000 0.411 188 T N -1.121 113.457 114.554 0.039 0.000 2.860 188 T HA 0.120 4.470 4.350 -0.001 0.000 0.299 188 T C 1.028 175.771 174.700 0.072 0.000 1.045 188 T CA 0.339 62.498 62.100 0.099 0.000 1.071 188 T CB 0.828 69.820 68.868 0.205 0.000 0.985 188 T HN 0.620 nan 8.240 nan 0.000 0.537 189 T N 1.659 116.261 114.554 0.079 0.000 2.685 189 T HA -0.175 4.174 4.350 -0.001 0.000 0.268 189 T C 1.560 176.291 174.700 0.052 0.000 1.034 189 T CA 1.968 64.106 62.100 0.062 0.000 1.149 189 T CB -0.649 68.262 68.868 0.072 0.000 0.860 189 T HN 0.954 nan 8.240 nan 0.000 0.449 190 D N 0.595 121.032 120.400 0.062 0.000 2.378 190 D HA 0.142 4.781 4.640 -0.001 0.000 0.227 190 D C 1.549 177.855 176.300 0.010 0.000 1.012 190 D CA 0.847 54.870 54.000 0.039 0.000 0.905 190 D CB -0.907 39.923 40.800 0.050 0.000 0.895 190 D HN 0.496 nan 8.370 nan 0.000 0.532 191 G N 0.465 109.275 108.800 0.017 0.000 2.189 191 G HA2 -0.418 3.542 3.960 -0.001 0.000 0.267 191 G HA3 -0.418 3.542 3.960 -0.001 0.000 0.267 191 G C 1.084 175.943 174.900 -0.069 0.000 0.975 191 G CA 0.648 45.750 45.100 0.003 0.000 0.644 191 G HN 0.487 nan 8.290 nan 0.000 0.537 192 K N -1.143 119.160 120.400 -0.162 0.000 2.314 192 K HA 0.346 4.665 4.320 -0.001 0.000 0.198 192 K C 0.142 176.256 176.600 -0.810 0.000 1.045 192 K CA 0.469 56.469 56.287 -0.479 0.000 0.988 192 K CB 0.215 32.367 32.500 -0.580 0.000 0.783 192 K HN 0.398 nan 8.250 nan 0.000 0.484 193 F N 0.396 120.315 119.950 -0.051 0.000 2.540 193 F HA 0.404 4.931 4.527 -0.001 0.000 0.317 193 F C -0.007 175.704 175.800 -0.147 0.000 1.104 193 F CA -1.215 56.729 58.000 -0.093 0.000 0.913 193 F CB 1.226 40.185 39.000 -0.068 0.000 1.170 193 F HN -0.283 nan 8.300 nan 0.000 0.450 194 I N 3.395 123.943 120.570 -0.036 0.000 2.428 194 I HA 0.355 4.525 4.170 -0.001 0.000 0.289 194 I C -0.725 175.325 176.117 -0.112 0.000 1.019 194 I CA -0.614 60.592 61.300 -0.157 0.000 1.351 194 I CB 1.101 38.951 38.000 -0.249 0.000 1.412 194 I HN 0.231 nan 8.210 nan 0.000 0.513 195 V N 7.435 127.226 119.914 -0.205 0.000 2.407 195 V HA 0.470 4.590 4.120 -0.001 0.000 0.291 195 V C -0.353 175.612 176.094 -0.216 0.000 1.018 195 V CA -0.605 61.509 62.300 -0.309 0.000 0.842 195 V CB 1.384 32.825 31.823 -0.636 0.000 0.996 195 V HN 0.538 nan 8.190 nan 0.000 0.426 196 L N 2.376 123.532 121.223 -0.111 0.000 2.350 196 L HA 0.910 5.249 4.340 -0.001 0.000 0.260 196 L C -0.659 176.164 176.870 -0.079 0.000 1.015 196 L CA -0.962 53.880 54.840 0.004 0.000 0.821 196 L CB 1.889 44.063 42.059 0.192 0.000 1.370 196 L HN 0.475 nan 8.230 nan 0.000 0.416 197 Q N 1.607 121.322 119.800 -0.142 0.000 2.243 197 Q HA 0.511 4.850 4.340 -0.001 0.000 0.252 197 Q C -1.273 174.663 176.000 -0.106 0.000 0.909 197 Q CA 0.112 55.773 55.803 -0.236 0.000 0.922 197 Q CB 1.067 29.462 28.738 -0.572 0.000 1.215 197 Q HN 0.751 nan 8.270 nan 0.000 0.427 198 N N 1.664 120.359 118.700 -0.009 0.000 2.384 198 N HA 0.819 5.559 4.740 -0.001 0.000 0.301 198 N C -1.606 174.014 175.510 0.183 0.000 1.133 198 N CA -0.433 52.665 53.050 0.080 0.000 0.853 198 N CB 2.017 40.563 38.487 0.099 0.000 1.241 198 N HN 0.631 nan 8.380 nan 0.000 0.502 199 A N -0.152 122.782 122.820 0.191 0.000 2.456 199 A HA 0.446 4.766 4.320 -0.001 0.000 0.288 199 A C 0.146 177.809 177.584 0.132 0.000 1.042 199 A CA -0.556 51.611 52.037 0.218 0.000 0.738 199 A CB 0.608 19.794 19.000 0.310 0.000 1.266 199 A HN 0.619 nan 8.150 nan 0.000 0.407 200 S N 1.653 117.414 115.700 0.101 0.000 2.578 200 S HA 0.206 4.676 4.470 -0.001 0.000 0.228 200 S C -0.613 174.019 174.600 0.054 0.000 1.022 200 S CA 0.500 58.742 58.200 0.070 0.000 0.967 200 S CB -0.379 62.855 63.200 0.057 0.000 0.914 200 S HN 0.610 nan 8.310 nan 0.000 0.515 201 P HA 0.475 nan 4.420 nan 0.000 0.261 201 P C 0.313 177.652 177.300 0.065 0.000 1.268 201 P CA 0.005 63.140 63.100 0.057 0.000 0.833 201 P CB -0.039 31.677 31.700 0.027 0.000 1.231 202 A N 1.489 124.346 122.820 0.061 0.000 2.540 202 A HA 0.342 4.661 4.320 -0.001 0.000 0.239 202 A C 0.746 178.396 177.584 0.111 0.000 1.061 202 A CA 0.309 52.387 52.037 0.069 0.000 0.758 202 A CB -0.286 18.747 19.000 0.055 0.000 0.991 202 A HN 0.378 nan 8.150 nan 0.000 0.502 203 T N 0.345 114.980 114.554 0.136 0.000 2.882 203 T HA 0.670 5.019 4.350 -0.001 0.000 0.287 203 T C 0.023 174.811 174.700 0.147 0.000 0.992 203 T CA 0.116 62.337 62.100 0.202 0.000 1.076 203 T CB 1.000 70.068 68.868 0.334 0.000 0.961 203 T HN 1.708 nan 8.240 nan 0.000 0.490 204 S N 2.068 117.850 115.700 0.136 0.000 2.638 204 S HA 0.713 5.183 4.470 -0.001 0.000 0.274 204 S C -1.132 173.518 174.600 0.084 0.000 1.157 204 S CA -1.130 57.133 58.200 0.106 0.000 0.826 204 S CB 1.009 64.272 63.200 0.105 0.000 1.139 204 S HN 0.783 nan 8.310 nan 0.000 0.474 205 I N 1.360 121.972 120.570 0.071 0.000 2.404 205 I HA 0.577 4.747 4.170 -0.001 0.000 0.293 205 I C 0.700 176.831 176.117 0.023 0.000 0.992 205 I CA -0.604 60.710 61.300 0.024 0.000 1.149 205 I CB 1.782 39.800 38.000 0.030 0.000 1.315 205 I HN 0.930 nan 8.210 nan 0.000 0.446 206 G N 6.969 115.783 108.800 0.024 0.000 2.367 206 G HA2 0.631 4.590 3.960 -0.001 0.000 0.314 206 G HA3 0.631 4.590 3.960 -0.001 0.000 0.314 206 G C -0.617 174.162 174.900 -0.202 0.000 1.130 206 G CA -0.362 44.725 45.100 -0.022 0.000 0.864 206 G HN 0.335 nan 8.290 nan 0.000 0.486 207 I N 1.868 122.173 120.570 -0.441 0.000 2.406 207 I HA 0.333 4.502 4.170 -0.001 0.000 0.290 207 I C -0.383 175.554 176.117 -0.300 0.000 0.999 207 I CA -1.026 60.090 61.300 -0.306 0.000 1.124 207 I CB 1.393 39.216 38.000 -0.296 0.000 1.289 207 I HN 0.040 nan 8.210 nan 0.000 0.441 208 V N 5.022 124.905 119.914 -0.052 0.000 2.409 208 V HA 0.246 4.366 4.120 -0.001 0.000 0.291 208 V C -0.067 176.117 176.094 0.149 0.000 1.020 208 V CA -0.691 61.633 62.300 0.040 0.000 0.848 208 V CB 2.044 33.902 31.823 0.059 0.000 0.990 208 V HN 0.649 nan 8.190 nan 0.000 0.430 209 D N 4.172 124.672 120.400 0.167 0.000 2.336 209 D HA 0.143 4.783 4.640 -0.001 0.000 0.249 209 D C 0.978 177.234 176.300 -0.074 0.000 1.213 209 D CA 0.097 54.151 54.000 0.089 0.000 0.870 209 D CB 1.929 42.817 40.800 0.147 0.000 1.076 209 D HN 0.254 nan 8.370 nan 0.000 0.483 210 V N 4.848 124.644 119.914 -0.198 0.000 2.261 210 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 210 V C 2.507 178.534 176.094 -0.112 0.000 1.047 210 V CA 2.201 64.395 62.300 -0.177 0.000 1.015 210 V CB -0.804 30.896 31.823 -0.204 0.000 0.642 210 V HN 0.719 nan 8.190 nan 0.000 0.446 211 A N -0.176 122.564 122.820 -0.133 0.000 1.883 211 A HA -0.268 4.051 4.320 -0.001 0.000 0.217 211 A C 2.262 179.815 177.584 -0.051 0.000 1.186 211 A CA 2.187 54.173 52.037 -0.085 0.000 0.624 211 A CB -0.468 18.471 19.000 -0.102 0.000 0.822 211 A HN 0.565 nan 8.150 nan 0.000 0.444 212 K N -1.655 118.720 120.400 -0.041 0.000 2.366 212 K HA 0.152 4.472 4.320 -0.001 0.000 0.198 212 K C 1.012 177.614 176.600 0.003 0.000 1.044 212 K CA 0.487 56.770 56.287 -0.008 0.000 0.973 212 K CB -0.184 32.325 32.500 0.016 0.000 0.767 212 K HN 0.730 nan 8.250 nan 0.000 0.475 213 G N 2.802 111.599 108.800 -0.006 0.000 2.246 213 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.273 213 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.273 213 G C -0.889 174.037 174.900 0.043 0.000 1.055 213 G CA 0.306 45.411 45.100 0.009 0.000 0.851 213 G HN 0.262 nan 8.290 nan 0.000 0.500 214 D N -1.430 119.006 120.400 0.060 0.000 2.819 214 D HA 0.382 5.022 4.640 -0.001 0.000 0.232 214 D C -0.423 175.963 176.300 0.143 0.000 1.160 214 D CA -0.642 53.418 54.000 0.100 0.000 0.858 214 D CB 1.105 41.955 40.800 0.083 0.000 1.610 214 D HN 0.116 nan 8.370 nan 0.000 0.481 215 Y N 1.597 121.921 120.300 0.042 0.000 2.436 215 Y HA 0.198 4.747 4.550 -0.001 0.000 0.336 215 Y C 1.232 177.158 175.900 0.042 0.000 1.049 215 Y CA 0.341 58.466 58.100 0.042 0.000 1.294 215 Y CB 0.653 39.133 38.460 0.034 0.000 1.179 215 Y HN 0.193 nan 8.280 nan 0.000 0.520 216 V N 1.012 120.823 119.914 -0.171 0.000 3.604 216 V HA 0.417 4.537 4.120 -0.001 0.000 0.277 216 V C -0.457 175.546 176.094 -0.152 0.000 1.399 216 V CA 0.369 62.618 62.300 -0.084 0.000 1.034 216 V CB 0.536 32.347 31.823 -0.019 0.000 0.824 216 V HN 0.629 nan 8.190 nan 0.000 0.439 217 E N 0.223 120.214 120.200 -0.348 0.000 2.381 217 E HA 0.479 4.829 4.350 -0.001 0.000 0.286 217 E C -2.163 174.264 176.600 -0.288 0.000 0.960 217 E CA -0.212 56.047 56.400 -0.234 0.000 0.793 217 E CB 1.972 31.553 29.700 -0.198 0.000 1.225 217 E HN 0.240 nan 8.360 nan 0.000 0.420 218 D N 2.894 123.258 120.400 -0.059 0.000 2.440 218 D HA 0.323 4.962 4.640 -0.001 0.000 0.239 218 D C -1.002 175.317 176.300 0.032 0.000 1.084 218 D CA -0.487 53.544 54.000 0.051 0.000 0.843 218 D CB 1.498 42.412 40.800 0.189 0.000 1.097 218 D HN 0.193 nan 8.370 nan 0.000 0.531 219 V N 4.616 124.549 119.914 0.032 0.000 2.223 219 V HA 0.094 4.213 4.120 -0.001 0.000 0.249 219 V C 1.782 177.909 176.094 0.056 0.000 1.233 219 V CA 0.111 62.435 62.300 0.041 0.000 1.131 219 V CB -0.166 31.702 31.823 0.075 0.000 1.298 219 V HN 0.748 nan 8.190 nan 0.000 0.498 220 T N 0.126 114.708 114.554 0.048 0.000 3.072 220 T HA -0.055 4.294 4.350 -0.001 0.000 0.266 220 T C 1.882 176.605 174.700 0.039 0.000 1.127 220 T CA 0.913 63.043 62.100 0.050 0.000 1.107 220 T CB 0.050 68.945 68.868 0.045 0.000 0.910 220 T HN 0.604 nan 8.240 nan 0.000 0.513 221 A N 1.497 124.333 122.820 0.026 0.000 2.076 221 A HA 0.355 4.674 4.320 -0.001 0.000 0.220 221 A C 2.478 180.077 177.584 0.025 0.000 1.160 221 A CA 1.298 53.344 52.037 0.015 0.000 0.653 221 A CB -1.004 17.993 19.000 -0.005 0.000 0.801 221 A HN 0.760 nan 8.150 nan 0.000 0.455 222 A N -0.652 122.197 122.820 0.048 0.000 2.278 222 A HA 0.589 4.909 4.320 -0.001 0.000 0.212 222 A C 1.180 178.814 177.584 0.083 0.000 1.213 222 A CA 0.500 52.578 52.037 0.068 0.000 0.840 222 A CB -0.947 18.110 19.000 0.096 0.000 0.866 222 A HN 1.016 nan 8.150 nan 0.000 0.489 223 A N -0.744 122.118 122.820 0.069 0.000 2.567 223 A HA 0.414 4.734 4.320 -0.001 0.000 0.240 223 A C 1.652 179.274 177.584 0.063 0.000 1.053 223 A CA 0.769 52.849 52.037 0.072 0.000 0.755 223 A CB -0.611 18.419 19.000 0.050 0.000 0.978 223 A HN 1.975 nan 8.150 nan 0.000 0.507 224 G N 0.654 109.499 108.800 0.075 0.000 2.176 224 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.253 224 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.253 224 G C 0.332 175.277 174.900 0.075 0.000 0.979 224 G CA 0.275 45.405 45.100 0.050 0.000 0.641 224 G HN 1.240 nan 8.290 nan 0.000 0.530 225 c N -0.624 118.052 118.600 0.128 0.000 2.531 225 c HA 0.930 5.500 4.570 -0.001 0.000 0.369 225 c C 0.072 174.364 174.090 0.337 0.000 1.258 225 c CA -0.839 55.590 56.329 0.168 0.000 1.876 225 c CB 1.601 44.183 42.510 0.119 0.000 2.256 225 c HN 0.525 nan 8.230 nan 0.000 0.510 226 W N 1.080 122.391 121.300 0.018 0.000 3.624 226 W HA 0.474 5.134 4.660 -0.001 0.000 0.312 226 W C -0.575 175.961 176.519 0.028 0.000 1.203 226 W CA 0.227 57.584 57.345 0.019 0.000 1.225 226 W CB 1.664 31.122 29.460 -0.004 0.000 1.321 226 W HN 1.242 nan 8.180 nan 0.000 0.506 227 S N 1.899 117.277 115.700 -0.536 0.000 3.461 227 S HA -0.165 4.305 4.470 -0.001 0.000 0.820 227 S C -1.870 172.645 174.600 -0.142 0.000 1.142 227 S CA -0.262 57.694 58.200 -0.408 0.000 1.078 227 S CB -1.106 61.949 63.200 -0.242 0.000 0.674 227 S HN 0.906 nan 8.310 nan 0.000 0.333 228 V N 2.434 122.278 119.914 -0.116 0.000 2.409 228 V HA 0.679 4.798 4.120 -0.001 0.000 0.291 228 V C 0.028 176.126 176.094 0.007 0.000 1.020 228 V CA -0.498 61.758 62.300 -0.072 0.000 0.848 228 V CB 1.326 33.002 31.823 -0.246 0.000 0.990 228 V HN 0.781 nan 8.190 nan 0.000 0.430 229 I N 7.309 127.929 120.570 0.083 0.000 2.437 229 I HA 0.393 4.563 4.170 -0.001 0.000 0.279 229 I C -2.490 173.656 176.117 0.048 0.000 1.028 229 I CA -1.763 59.584 61.300 0.077 0.000 1.142 229 I CB 1.785 39.861 38.000 0.126 0.000 1.266 229 I HN 0.437 nan 8.210 nan 0.000 0.461 230 P HA 0.124 nan 4.420 nan 0.000 0.272 230 P C -1.000 176.274 177.300 -0.042 0.000 1.223 230 P CA -0.389 62.739 63.100 0.047 0.000 0.784 230 P CB 0.479 32.202 31.700 0.038 0.000 0.923 231 Q N 3.093 122.851 119.800 -0.069 0.000 2.398 231 Q HA 0.197 4.537 4.340 -0.001 0.000 0.251 231 Q C -1.734 174.343 176.000 0.128 0.000 0.999 231 Q CA -1.619 54.110 55.803 -0.123 0.000 0.874 231 Q CB 0.982 29.566 28.738 -0.257 0.000 1.215 231 Q HN 0.335 nan 8.270 nan 0.000 0.470 232 P HA -0.120 nan 4.420 nan 0.000 0.230 232 P C 0.496 177.887 177.300 0.153 0.000 1.158 232 P CA 0.896 64.095 63.100 0.165 0.000 0.769 232 P CB 0.260 32.053 31.700 0.155 0.000 0.807 233 N N -0.671 118.157 118.700 0.214 0.000 2.398 233 N HA -0.020 4.719 4.740 -0.001 0.000 0.188 233 N C 0.355 175.938 175.510 0.121 0.000 1.122 233 N CA 0.317 53.456 53.050 0.149 0.000 0.866 233 N CB -0.033 38.539 38.487 0.142 0.000 0.970 233 N HN 0.088 nan 8.380 nan 0.000 0.462 234 R N 0.057 120.629 120.500 0.120 0.000 2.750 234 R HA 0.344 4.684 4.340 -0.001 0.000 0.281 234 R C -1.852 174.495 176.300 0.078 0.000 0.972 234 R CA -1.736 54.415 56.100 0.085 0.000 0.912 234 R CB 2.026 32.368 30.300 0.071 0.000 1.187 234 R HN -0.076 nan 8.270 nan 0.000 0.464 235 P HA -0.132 nan 4.420 nan 0.000 0.217 235 P C -0.151 177.217 177.300 0.112 0.000 1.151 235 P CA 1.358 64.507 63.100 0.082 0.000 0.828 235 P CB 0.287 32.032 31.700 0.074 0.000 0.788 236 R N -1.825 118.739 120.500 0.107 0.000 2.533 236 R HA 0.537 4.877 4.340 -0.001 0.000 0.268 236 R C -0.853 175.496 176.300 0.081 0.000 1.303 236 R CA -0.295 55.890 56.100 0.142 0.000 1.429 236 R CB -0.208 30.208 30.300 0.193 0.000 1.361 236 R HN -0.217 nan 8.270 nan 0.000 0.745 237 S N 1.287 117.026 115.700 0.065 0.000 2.568 237 S HA 0.848 5.318 4.470 -0.001 0.000 0.293 237 S C -0.936 173.688 174.600 0.039 0.000 1.089 237 S CA -0.663 57.503 58.200 -0.057 0.000 0.945 237 S CB 1.351 64.497 63.200 -0.089 0.000 1.077 237 S HN 0.418 nan 8.310 nan 0.000 0.485 238 F N -0.855 119.027 119.950 -0.113 0.000 2.713 238 F HA 0.783 5.309 4.527 -0.001 0.000 0.311 238 F C -1.326 174.394 175.800 -0.133 0.000 1.141 238 F CA -1.334 56.585 58.000 -0.135 0.000 0.939 238 F CB 0.976 39.920 39.000 -0.094 0.000 1.325 238 F HN 0.396 nan 8.300 nan 0.000 0.453 239 M N 1.225 120.872 119.600 0.078 0.000 2.716 239 M HA 0.686 5.165 4.480 -0.001 0.000 0.307 239 M C -0.819 175.574 176.300 0.155 0.000 1.223 239 M CA -0.805 54.510 55.300 0.025 0.000 0.871 239 M CB 2.525 35.102 32.600 -0.038 0.000 1.739 239 M HN 0.840 nan 8.290 nan 0.000 0.475 240 T N 0.857 115.471 114.554 0.099 0.000 2.903 240 T HA 0.711 5.061 4.350 -0.001 0.000 0.299 240 T C -1.422 173.317 174.700 0.065 0.000 1.093 240 T CA -0.629 61.531 62.100 0.100 0.000 1.002 240 T CB 1.107 70.046 68.868 0.118 0.000 1.127 240 T HN 0.526 nan 8.240 nan 0.000 0.488 241 I N 3.058 123.669 120.570 0.069 0.000 2.342 241 I HA 0.421 4.590 4.170 -0.001 0.000 0.291 241 I C 0.217 176.388 176.117 0.089 0.000 1.010 241 I CA -0.557 60.776 61.300 0.054 0.000 1.308 241 I CB 0.825 38.838 38.000 0.022 0.000 1.400 241 I HN 0.568 nan 8.210 nan 0.000 0.488 242 c N 3.339 121.967 118.600 0.047 0.000 2.486 242 c HA 0.455 5.024 4.570 -0.001 0.000 0.348 242 c C 1.788 175.861 174.090 -0.027 0.000 1.203 242 c CA -0.531 55.811 56.329 0.022 0.000 1.911 242 c CB 1.371 43.878 42.510 -0.006 0.000 2.340 242 c HN 0.991 nan 8.230 nan 0.000 0.511 243 G N 0.501 109.279 108.800 -0.037 0.000 2.625 243 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.214 243 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.214 243 G C 0.807 175.618 174.900 -0.148 0.000 1.132 243 G CA 1.040 46.092 45.100 -0.079 0.000 0.782 243 G HN 0.926 nan 8.290 nan 0.000 0.538 244 D N -0.728 119.576 120.400 -0.159 0.000 2.340 244 D HA 0.167 4.807 4.640 -0.001 0.000 0.220 244 D C 1.694 177.785 176.300 -0.349 0.000 1.039 244 D CA 0.482 54.361 54.000 -0.202 0.000 0.866 244 D CB -0.514 40.203 40.800 -0.138 0.000 0.913 244 D HN 0.386 nan 8.370 nan 0.000 0.523 245 G N -0.927 107.560 108.800 -0.522 0.000 2.143 245 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.249 245 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.249 245 G C 0.517 175.067 174.900 -0.584 0.000 0.981 245 G CA 0.093 44.552 45.100 -1.068 0.000 0.665 245 G HN 0.840 nan 8.290 nan 0.000 0.528 246 G N -1.173 107.472 108.800 -0.258 0.000 2.932 246 G HA2 0.771 4.730 3.960 -0.001 0.000 0.283 246 G HA3 0.771 4.730 3.960 -0.001 0.000 0.283 246 G C -0.550 174.327 174.900 -0.039 0.000 1.336 246 G CA -1.144 43.892 45.100 -0.106 0.000 1.056 246 G HN 0.647 nan 8.290 nan 0.000 0.522 247 L N 0.082 121.298 121.223 -0.011 0.000 2.346 247 L HA 0.479 4.818 4.340 -0.001 0.000 0.276 247 L C -0.900 175.965 176.870 -0.009 0.000 1.006 247 L CA -0.866 53.975 54.840 0.003 0.000 0.817 247 L CB 2.005 44.083 42.059 0.032 0.000 1.272 247 L HN 0.338 nan 8.230 nan 0.000 0.421 248 L N 2.516 123.731 121.223 -0.013 0.000 2.272 248 L HA 0.487 4.826 4.340 -0.001 0.000 0.289 248 L C -0.126 176.696 176.870 -0.080 0.000 1.032 248 L CA 0.448 55.265 54.840 -0.038 0.000 0.810 248 L CB 1.551 43.595 42.059 -0.025 0.000 1.205 248 L HN 0.489 nan 8.230 nan 0.000 0.422 249 T N 6.423 120.907 114.554 -0.117 0.000 2.799 249 T HA 0.571 4.921 4.350 -0.001 0.000 0.286 249 T C -0.216 174.307 174.700 -0.296 0.000 0.973 249 T CA -0.238 61.739 62.100 -0.206 0.000 1.035 249 T CB 0.757 69.535 68.868 -0.150 0.000 0.932 249 T HN 0.331 nan 8.240 nan 0.000 0.469 250 I N 3.959 124.197 120.570 -0.553 0.000 2.433 250 I HA 0.381 4.551 4.170 -0.001 0.000 0.292 250 I C -0.277 175.470 176.117 -0.616 0.000 1.001 250 I CA -0.893 60.024 61.300 -0.639 0.000 1.119 250 I CB 1.731 39.130 38.000 -1.002 0.000 1.289 250 I HN 0.537 nan 8.210 nan 0.000 0.438 251 N N 7.282 125.776 118.700 -0.342 0.000 2.443 251 N HA 0.494 5.234 4.740 -0.001 0.000 0.269 251 N C -0.627 174.778 175.510 -0.175 0.000 0.985 251 N CA -0.488 52.429 53.050 -0.222 0.000 0.921 251 N CB 2.603 41.007 38.487 -0.138 0.000 1.195 251 N HN 0.434 nan 8.380 nan 0.000 0.492 252 L N 0.824 121.959 121.223 -0.147 0.000 2.375 252 L HA 0.489 4.828 4.340 -0.001 0.000 0.271 252 L C 1.577 178.378 176.870 -0.114 0.000 1.107 252 L CA -0.682 54.058 54.840 -0.166 0.000 0.806 252 L CB 0.838 42.737 42.059 -0.266 0.000 1.146 252 L HN 0.451 nan 8.230 nan 0.000 0.447 253 G N 0.363 109.093 108.800 -0.117 0.000 2.588 253 G HA2 0.089 4.049 3.960 -0.001 0.000 0.278 253 G HA3 0.089 4.049 3.960 -0.001 0.000 0.278 253 G C 0.479 175.375 174.900 -0.006 0.000 1.307 253 G CA -0.237 44.831 45.100 -0.052 0.000 1.016 253 G HN 0.737 nan 8.290 nan 0.000 0.503 254 E N -0.511 119.720 120.200 0.052 0.000 2.204 254 E HA -0.096 4.253 4.350 -0.001 0.000 0.194 254 E C 1.822 178.546 176.600 0.206 0.000 0.989 254 E CA 1.504 57.983 56.400 0.131 0.000 0.824 254 E CB 0.145 29.895 29.700 0.084 0.000 0.756 254 E HN 0.552 nan 8.360 nan 0.000 0.477 255 D N -2.195 118.269 120.400 0.106 0.000 2.350 255 D HA 0.089 4.729 4.640 -0.001 0.000 0.213 255 D C 1.317 177.640 176.300 0.038 0.000 1.031 255 D CA 0.759 54.826 54.000 0.111 0.000 0.861 255 D CB 0.096 40.922 40.800 0.042 0.000 0.926 255 D HN 0.196 nan 8.370 nan 0.000 0.520 256 G N 0.144 108.794 108.800 -0.250 0.000 2.175 256 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.244 256 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.244 256 G C 0.200 174.860 174.900 -0.400 0.000 0.982 256 G CA 0.145 44.782 45.100 -0.772 0.000 0.641 256 G HN 0.461 nan 8.290 nan 0.000 0.527 257 K N 0.242 120.516 120.400 -0.210 0.000 2.126 257 K HA 0.546 4.865 4.320 -0.001 0.000 0.257 257 K C 0.698 177.213 176.600 -0.141 0.000 1.007 257 K CA -0.626 55.575 56.287 -0.143 0.000 0.928 257 K CB 1.698 34.149 32.500 -0.081 0.000 1.013 257 K HN 0.022 nan 8.250 nan 0.000 0.473 258 V N 2.705 122.552 119.914 -0.111 0.000 2.485 258 V HA -0.043 4.077 4.120 -0.001 0.000 0.287 258 V C 0.967 177.007 176.094 -0.089 0.000 1.022 258 V CA 0.525 62.760 62.300 -0.108 0.000 1.067 258 V CB 0.590 32.358 31.823 -0.090 0.000 0.967 258 V HN 1.009 nan 8.190 nan 0.000 0.479 259 A N 4.508 127.271 122.820 -0.094 0.000 1.901 259 A HA 0.349 4.668 4.320 -0.001 0.000 0.210 259 A C 1.042 178.587 177.584 -0.065 0.000 1.208 259 A CA 0.914 52.910 52.037 -0.068 0.000 0.644 259 A CB 0.128 19.091 19.000 -0.061 0.000 0.863 259 A HN 0.977 nan 8.150 nan 0.000 0.454 260 S N -1.276 114.374 115.700 -0.083 0.000 2.607 260 S HA 0.621 5.090 4.470 -0.001 0.000 0.273 260 S C -1.048 173.487 174.600 -0.108 0.000 1.148 260 S CA -0.387 57.766 58.200 -0.078 0.000 0.833 260 S CB 1.377 64.539 63.200 -0.062 0.000 1.130 260 S HN 0.836 nan 8.310 nan 0.000 0.470 261 Q N -0.264 119.480 119.800 -0.093 0.000 2.534 261 Q HA 0.781 5.121 4.340 -0.001 0.000 0.290 261 Q C -1.637 174.316 176.000 -0.078 0.000 0.991 261 Q CA -0.988 54.749 55.803 -0.110 0.000 0.783 261 Q CB 1.801 30.473 28.738 -0.110 0.000 1.470 261 Q HN 1.205 nan 8.270 nan 0.000 0.406 262 S N 0.296 115.949 115.700 -0.078 0.000 2.550 262 S HA 0.777 5.247 4.470 -0.001 0.000 0.270 262 S C -1.441 173.132 174.600 -0.046 0.000 1.145 262 S CA -0.994 57.175 58.200 -0.051 0.000 0.852 262 S CB 2.288 65.466 63.200 -0.037 0.000 1.119 262 S HN 0.769 nan 8.310 nan 0.000 0.465 263 R N 1.325 121.806 120.500 -0.031 0.000 2.480 263 R HA 0.665 5.004 4.340 -0.001 0.000 0.306 263 R C 0.132 176.424 176.300 -0.014 0.000 0.958 263 R CA -0.091 55.994 56.100 -0.026 0.000 0.861 263 R CB 1.653 31.936 30.300 -0.029 0.000 1.171 263 R HN 1.017 nan 8.270 nan 0.000 0.445 264 S N 2.618 118.314 115.700 -0.006 0.000 2.617 264 S HA 0.308 4.777 4.470 -0.001 0.000 0.259 264 S C -0.101 174.496 174.600 -0.005 0.000 1.301 264 S CA -0.504 57.701 58.200 0.008 0.000 0.984 264 S CB 0.627 63.845 63.200 0.030 0.000 0.954 264 S HN 0.617 nan 8.310 nan 0.000 0.572 265 K N 0.323 120.726 120.400 0.005 0.000 2.156 265 K HA 0.096 4.415 4.320 -0.001 0.000 0.242 265 K C 0.414 177.000 176.600 -0.023 0.000 1.033 265 K CA -0.354 55.930 56.287 -0.006 0.000 0.878 265 K CB 0.147 32.653 32.500 0.010 0.000 1.057 265 K HN 0.671 nan 8.250 nan 0.000 0.505 266 Q N 1.771 121.541 119.800 -0.049 0.000 2.255 266 Q HA -0.085 4.254 4.340 -0.001 0.000 0.280 266 Q C 0.568 176.539 176.000 -0.048 0.000 1.068 266 Q CA 0.192 55.933 55.803 -0.104 0.000 0.911 266 Q CB 0.638 29.296 28.738 -0.133 0.000 1.157 266 Q HN 0.566 nan 8.270 nan 0.000 0.380 267 M N 5.339 124.904 119.600 -0.058 0.000 2.299 267 M HA 0.111 4.590 4.480 -0.001 0.000 0.264 267 M C -0.479 175.844 176.300 0.038 0.000 1.095 267 M CA 0.947 56.295 55.300 0.081 0.000 1.165 267 M CB 0.480 33.172 32.600 0.154 0.000 1.349 267 M HN 0.588 nan 8.290 nan 0.000 0.446 268 F N -1.659 118.092 119.950 -0.332 0.000 2.603 268 F HA 0.610 5.136 4.527 -0.001 0.000 0.317 268 F C -0.565 175.074 175.800 -0.268 0.000 1.066 268 F CA -1.364 56.316 58.000 -0.533 0.000 0.941 268 F CB 0.994 39.368 39.000 -1.042 0.000 1.291 268 F HN -0.245 nan 8.300 nan 0.000 0.472 269 S N 1.671 117.281 115.700 -0.150 0.000 2.448 269 S HA 0.271 4.741 4.470 -0.001 0.000 0.279 269 S C 0.750 175.288 174.600 -0.104 0.000 1.195 269 S CA -0.558 57.549 58.200 -0.155 0.000 1.051 269 S CB 0.743 63.932 63.200 -0.018 0.000 0.948 269 S HN 0.629 nan 8.310 nan 0.000 0.493 270 V N 6.506 126.257 119.914 -0.271 0.000 2.343 270 V HA -0.095 4.025 4.120 -0.001 0.000 0.247 270 V C 2.337 178.385 176.094 -0.077 0.000 1.051 270 V CA 1.478 63.697 62.300 -0.135 0.000 1.036 270 V CB -0.433 31.257 31.823 -0.221 0.000 0.654 270 V HN 0.705 nan 8.190 nan 0.000 0.451 271 K N -0.177 120.174 120.400 -0.081 0.000 2.116 271 K HA -0.063 4.257 4.320 -0.001 0.000 0.203 271 K C 1.648 178.241 176.600 -0.011 0.000 1.052 271 K CA 1.198 57.451 56.287 -0.057 0.000 0.952 271 K CB -0.388 32.080 32.500 -0.053 0.000 0.729 271 K HN 0.446 nan 8.250 nan 0.000 0.446 272 D N -0.104 120.307 120.400 0.019 0.000 2.355 272 D HA -0.027 4.613 4.640 -0.001 0.000 0.206 272 D C -0.182 176.228 176.300 0.184 0.000 1.010 272 D CA 0.615 54.654 54.000 0.065 0.000 0.875 272 D CB 0.409 41.228 40.800 0.032 0.000 0.966 272 D HN 0.047 nan 8.370 nan 0.000 0.512 273 D N 0.057 120.567 120.400 0.183 0.000 3.118 273 D HA 0.120 4.760 4.640 -0.001 0.000 0.286 273 D C -2.725 173.625 176.300 0.084 0.000 1.255 273 D CA -1.462 52.697 54.000 0.264 0.000 0.748 273 D CB 1.094 42.104 40.800 0.349 0.000 1.332 273 D HN -0.112 nan 8.370 nan 0.000 0.575 274 P HA 0.161 nan 4.420 nan 0.000 0.268 274 P C 0.374 177.365 177.300 -0.516 0.000 1.205 274 P CA -0.234 62.646 63.100 -0.366 0.000 0.771 274 P CB 0.767 31.992 31.700 -0.792 0.000 0.858 275 I N -0.807 119.306 120.570 -0.762 0.000 2.577 275 I HA 0.435 4.604 4.170 -0.001 0.000 0.300 275 I C 0.116 176.075 176.117 -0.263 0.000 0.990 275 I CA -1.099 59.903 61.300 -0.497 0.000 1.283 275 I CB 0.272 37.821 38.000 -0.753 0.000 1.411 275 I HN 0.003 nan 8.210 nan 0.000 0.515 276 F N 3.601 123.555 119.950 0.007 0.000 2.518 276 F HA 0.195 4.721 4.527 -0.001 0.000 0.359 276 F C 1.563 177.411 175.800 0.079 0.000 1.118 276 F CA -0.279 57.771 58.000 0.083 0.000 1.287 276 F CB 0.637 39.707 39.000 0.117 0.000 1.132 276 F HN 0.533 nan 8.300 nan 0.000 0.587 277 I N 0.349 121.053 120.570 0.223 0.000 2.676 277 I HA 0.106 4.276 4.170 -0.001 0.000 0.259 277 I C 1.099 177.425 176.117 0.350 0.000 1.194 277 I CA 0.273 61.692 61.300 0.199 0.000 1.473 277 I CB -0.685 37.364 38.000 0.083 0.000 1.096 277 I HN 0.435 nan 8.210 nan 0.000 0.443 278 A N 4.249 127.282 122.820 0.354 0.000 2.491 278 A HA 0.397 4.716 4.320 -0.001 0.000 0.261 278 A C -2.239 175.465 177.584 0.200 0.000 1.101 278 A CA -1.070 51.142 52.037 0.292 0.000 0.772 278 A CB -0.720 18.449 19.000 0.282 0.000 1.043 278 A HN 0.258 nan 8.150 nan 0.000 0.501 279 P HA 0.374 nan 4.420 nan 0.000 0.282 279 P C -0.603 176.624 177.300 -0.123 0.000 1.249 279 P CA -0.259 62.687 63.100 -0.256 0.000 0.806 279 P CB 1.491 33.075 31.700 -0.193 0.000 0.984 280 A N 3.911 126.633 122.820 -0.162 0.000 2.478 280 A HA 0.381 4.700 4.320 -0.001 0.000 0.327 280 A C -0.420 177.188 177.584 0.041 0.000 1.431 280 A CA -0.456 51.577 52.037 -0.006 0.000 1.014 280 A CB -0.735 18.287 19.000 0.036 0.000 1.143 280 A HN 0.517 nan 8.150 nan 0.000 0.532 281 L N 2.611 123.864 121.223 0.049 0.000 2.272 281 L HA 0.496 4.836 4.340 -0.001 0.000 0.289 281 L C -0.358 176.574 176.870 0.103 0.000 1.032 281 L CA -0.047 54.839 54.840 0.077 0.000 0.810 281 L CB 0.986 43.095 42.059 0.084 0.000 1.205 281 L HN 0.650 nan 8.230 nan 0.000 0.422 282 D N 2.254 122.715 120.400 0.101 0.000 2.487 282 D HA 0.166 4.805 4.640 -0.001 0.000 0.262 282 D C 0.698 177.027 176.300 0.049 0.000 1.130 282 D CA -0.367 53.668 54.000 0.057 0.000 1.038 282 D CB 1.757 42.578 40.800 0.035 0.000 1.142 282 D HN 0.567 nan 8.370 nan 0.000 0.575 283 K N -0.471 119.930 120.400 0.002 0.000 2.097 283 K HA -0.164 4.155 4.320 -0.001 0.000 0.206 283 K C 0.379 176.950 176.600 -0.048 0.000 1.049 283 K CA 1.930 58.227 56.287 0.016 0.000 0.933 283 K CB 0.163 32.660 32.500 -0.006 0.000 0.717 283 K HN 0.382 nan 8.250 nan 0.000 0.442 284 D N -1.415 118.793 120.400 -0.320 0.000 2.636 284 D HA 0.151 4.791 4.640 -0.001 0.000 0.270 284 D C -0.591 174.829 176.300 -1.466 0.000 1.430 284 D CA -0.420 53.047 54.000 -0.888 0.000 0.796 284 D CB 0.220 40.763 40.800 -0.428 0.000 1.117 284 D HN 0.048 nan 8.370 nan 0.000 0.480 285 K N -0.131 119.697 120.400 -0.952 0.000 2.551 285 K HA 0.759 5.079 4.320 -0.001 0.000 0.269 285 K C -1.928 174.582 176.600 -0.150 0.000 0.949 285 K CA -0.831 55.116 56.287 -0.568 0.000 0.849 285 K CB 2.397 34.687 32.500 -0.349 0.000 1.411 285 K HN 0.029 nan 8.250 nan 0.000 0.432 286 A N 2.797 125.590 122.820 -0.045 0.000 2.414 286 A HA 0.601 4.920 4.320 -0.001 0.000 0.306 286 A C -1.523 175.810 177.584 -0.419 0.000 1.054 286 A CA -0.704 51.251 52.037 -0.137 0.000 0.724 286 A CB 0.867 19.878 19.000 0.019 0.000 1.267 286 A HN 0.741 nan 8.150 nan 0.000 0.418 287 H N 0.531 119.452 119.070 -0.247 0.000 2.573 287 H HA 0.673 5.229 4.556 -0.001 0.000 0.351 287 H C -1.577 173.466 175.328 -0.475 0.000 1.163 287 H CA -0.173 55.781 56.048 -0.157 0.000 1.205 287 H CB 1.699 31.459 29.762 -0.004 0.000 1.605 287 H HN 0.543 nan 8.280 nan 0.000 0.525 288 F N 0.428 120.500 119.950 0.203 0.000 2.578 288 F HA 0.312 4.838 4.527 -0.001 0.000 0.311 288 F C 0.150 176.008 175.800 0.096 0.000 1.094 288 F CA -1.100 56.975 58.000 0.126 0.000 0.923 288 F CB 1.867 40.910 39.000 0.072 0.000 1.230 288 F HN 0.265 nan 8.300 nan 0.000 0.450 289 V N -0.342 119.720 119.914 0.247 0.000 2.850 289 V HA 0.900 5.019 4.120 -0.001 0.000 0.315 289 V C -0.183 176.112 176.094 0.336 0.000 1.064 289 V CA -0.670 61.727 62.300 0.162 0.000 0.979 289 V CB 1.401 33.216 31.823 -0.013 0.000 1.039 289 V HN 0.861 nan 8.190 nan 0.000 0.452 290 S N 1.973 117.851 115.700 0.296 0.000 2.681 290 S HA 0.495 4.965 4.470 -0.001 0.000 0.299 290 S C 0.544 175.364 174.600 0.367 0.000 1.113 290 S CA -0.600 57.781 58.200 0.301 0.000 1.013 290 S CB 1.113 64.489 63.200 0.293 0.000 1.076 290 S HN 0.717 nan 8.310 nan 0.000 0.534 291 Y N -0.238 119.967 120.300 -0.157 0.000 2.315 291 Y HA -0.170 4.379 4.550 -0.001 0.000 0.288 291 Y C 0.980 176.645 175.900 -0.392 0.000 1.154 291 Y CA 1.299 59.173 58.100 -0.376 0.000 1.229 291 Y CB -0.214 37.733 38.460 -0.855 0.000 0.980 291 Y HN 0.728 nan 8.280 nan 0.000 0.540 292 Y N -1.130 119.297 120.300 0.212 0.000 2.524 292 Y HA 0.333 4.882 4.550 -0.001 0.000 0.266 292 Y C 1.415 177.364 175.900 0.080 0.000 1.180 292 Y CA 0.092 58.263 58.100 0.119 0.000 1.244 292 Y CB 0.773 39.292 38.460 0.099 0.000 1.125 292 Y HN 0.099 nan 8.280 nan 0.000 0.524 293 G N 0.373 109.270 108.800 0.161 0.000 2.131 293 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.223 293 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.223 293 G C -0.286 174.621 174.900 0.011 0.000 0.990 293 G CA -0.430 44.707 45.100 0.062 0.000 0.671 293 G HN 0.275 nan 8.290 nan 0.000 0.521 294 N N -0.672 118.047 118.700 0.032 0.000 2.482 294 N HA 0.675 5.414 4.740 -0.001 0.000 0.279 294 N C -0.095 175.258 175.510 -0.260 0.000 1.182 294 N CA -0.238 52.738 53.050 -0.124 0.000 0.969 294 N CB 2.020 40.476 38.487 -0.053 0.000 1.201 294 N HN 0.143 nan 8.380 nan 0.000 0.523 295 V N 1.638 121.173 119.914 -0.632 0.000 2.540 295 V HA 0.444 4.563 4.120 -0.001 0.000 0.302 295 V C -1.106 174.649 176.094 -0.566 0.000 1.035 295 V CA -0.669 61.223 62.300 -0.680 0.000 0.873 295 V CB 0.806 31.720 31.823 -1.515 0.000 0.992 295 V HN 0.503 nan 8.190 nan 0.000 0.428 296 Y N 1.580 121.893 120.300 0.021 0.000 2.524 296 Y HA 0.740 5.290 4.550 -0.001 0.000 0.344 296 Y C 0.493 176.580 175.900 0.311 0.000 1.012 296 Y CA -0.607 57.605 58.100 0.186 0.000 1.068 296 Y CB 2.506 41.078 38.460 0.186 0.000 1.249 296 Y HN 0.712 nan 8.280 nan 0.000 0.468 297 S N 0.632 116.596 115.700 0.440 0.000 2.569 297 S HA 0.950 5.419 4.470 -0.001 0.000 0.280 297 S C -1.252 173.518 174.600 0.284 0.000 1.111 297 S CA -0.946 57.434 58.200 0.299 0.000 0.887 297 S CB 1.963 65.283 63.200 0.200 0.000 1.095 297 S HN 0.923 nan 8.310 nan 0.000 0.476 298 A N 1.325 124.291 122.820 0.243 0.000 2.335 298 A HA 0.678 4.998 4.320 -0.001 0.000 0.304 298 A C -1.180 176.516 177.584 0.188 0.000 1.118 298 A CA -0.548 51.648 52.037 0.266 0.000 0.757 298 A CB 1.052 20.289 19.000 0.394 0.000 1.188 298 A HN 0.822 nan 8.150 nan 0.000 0.460 299 D N 2.681 123.153 120.400 0.121 0.000 2.303 299 D HA 0.475 5.115 4.640 -0.001 0.000 0.236 299 D C -0.670 175.675 176.300 0.075 0.000 1.068 299 D CA -0.247 53.741 54.000 -0.020 0.000 0.830 299 D CB 0.703 41.485 40.800 -0.031 0.000 1.109 299 D HN 0.410 nan 8.370 nan 0.000 0.496 300 F N 1.573 121.537 119.950 0.023 0.000 2.881 300 F HA 0.234 4.760 4.527 -0.001 0.000 0.343 300 F C 1.427 177.237 175.800 0.015 0.000 1.233 300 F CA -0.694 57.319 58.000 0.021 0.000 1.262 300 F CB -0.211 38.805 39.000 0.027 0.000 0.980 300 F HN 0.152 nan 8.300 nan 0.000 0.506 301 S N -0.598 115.055 115.700 -0.077 0.000 2.406 301 S HA 0.243 4.713 4.470 -0.001 0.000 0.228 301 S C 1.272 175.883 174.600 0.019 0.000 1.020 301 S CA 0.435 58.606 58.200 -0.048 0.000 0.965 301 S CB -0.628 62.523 63.200 -0.080 0.000 0.798 301 S HN 0.512 nan 8.310 nan 0.000 0.488 302 G N 0.988 109.809 108.800 0.036 0.000 2.532 302 G HA2 0.424 4.383 3.960 -0.001 0.000 0.291 302 G HA3 0.424 4.383 3.960 -0.001 0.000 0.291 302 G C -0.320 174.614 174.900 0.057 0.000 1.349 302 G CA -0.162 44.962 45.100 0.040 0.000 1.038 302 G HN 0.251 nan 8.290 nan 0.000 0.518 303 D N -0.589 119.834 120.400 0.039 0.000 2.183 303 D HA 0.059 4.699 4.640 -0.001 0.000 0.203 303 D C 0.535 176.856 176.300 0.034 0.000 0.969 303 D CA 0.935 54.955 54.000 0.032 0.000 0.842 303 D CB 0.306 41.117 40.800 0.018 0.000 0.957 303 D HN 0.235 nan 8.370 nan 0.000 0.484 304 E N 0.392 120.616 120.200 0.040 0.000 2.256 304 E HA 0.358 4.708 4.350 -0.001 0.000 0.267 304 E C -0.673 175.968 176.600 0.068 0.000 0.892 304 E CA -0.830 55.594 56.400 0.041 0.000 0.775 304 E CB 2.902 32.618 29.700 0.027 0.000 1.207 304 E HN -0.164 nan 8.360 nan 0.000 0.420 305 V N 2.595 122.556 119.914 0.078 0.000 2.555 305 V HA 0.100 4.219 4.120 -0.001 0.000 0.286 305 V C 0.448 176.599 176.094 0.095 0.000 1.044 305 V CA 0.083 62.454 62.300 0.118 0.000 1.026 305 V CB 0.393 32.292 31.823 0.127 0.000 0.981 305 V HN 0.381 nan 8.190 nan 0.000 0.480 306 K N 3.734 124.195 120.400 0.101 0.000 2.206 306 K HA 0.671 4.991 4.320 -0.001 0.000 0.264 306 K C -0.714 175.954 176.600 0.114 0.000 0.967 306 K CA -0.529 55.811 56.287 0.088 0.000 0.844 306 K CB 2.144 34.684 32.500 0.066 0.000 1.099 306 K HN 0.617 nan 8.250 nan 0.000 0.441 307 V N -0.341 119.644 119.914 0.119 0.000 2.815 307 V HA 0.645 4.764 4.120 -0.001 0.000 0.314 307 V C -0.646 175.552 176.094 0.172 0.000 1.064 307 V CA -0.628 61.769 62.300 0.161 0.000 0.952 307 V CB 1.851 33.769 31.823 0.158 0.000 1.020 307 V HN 0.979 nan 8.190 nan 0.000 0.439 308 D N 0.823 121.361 120.400 0.229 0.000 2.692 308 D HA 0.681 5.320 4.640 -0.001 0.000 0.303 308 D C -0.171 176.305 176.300 0.292 0.000 1.278 308 D CA -0.024 54.113 54.000 0.228 0.000 0.852 308 D CB 1.664 42.569 40.800 0.174 0.000 1.375 308 D HN 1.858 nan 8.370 nan 0.000 0.453 309 G N -0.036 108.884 108.800 0.199 0.000 2.406 309 G HA2 0.220 4.179 3.960 -0.001 0.000 0.680 309 G HA3 0.220 4.179 3.960 -0.001 0.000 0.680 309 G C -3.287 171.600 174.900 -0.021 0.000 1.338 309 G CA -0.807 44.282 45.100 -0.019 0.000 0.941 309 G HN 0.605 nan 8.290 nan 0.000 0.633 310 P HA 0.602 nan 4.420 nan 0.000 0.293 310 P C -0.455 176.796 177.300 -0.082 0.000 1.291 310 P CA -0.632 62.143 63.100 -0.541 0.000 0.867 310 P CB 0.917 32.344 31.700 -0.456 0.000 1.074 311 W N 0.401 121.582 121.300 -0.198 0.000 2.627 311 W HA 0.584 5.243 4.660 -0.001 0.000 0.339 311 W C -0.913 175.572 176.519 -0.057 0.000 1.058 311 W CA -1.146 56.148 57.345 -0.085 0.000 1.223 311 W CB 0.809 30.241 29.460 -0.046 0.000 1.389 311 W HN 0.250 nan 8.180 nan 0.000 0.541 312 S N 1.625 117.454 115.700 0.216 0.000 2.537 312 S HA 0.303 4.773 4.470 -0.001 0.000 0.275 312 S C 0.923 175.627 174.600 0.173 0.000 1.272 312 S CA -0.630 57.627 58.200 0.096 0.000 1.050 312 S CB 0.845 64.121 63.200 0.127 0.000 0.961 312 S HN 0.533 nan 8.310 nan 0.000 0.496 313 L N 4.074 125.319 121.223 0.037 0.000 2.465 313 L HA 0.170 4.509 4.340 -0.001 0.000 0.224 313 L C -0.057 176.990 176.870 0.295 0.000 1.145 313 L CA 0.553 55.488 54.840 0.159 0.000 0.834 313 L CB -0.294 41.818 42.059 0.088 0.000 0.944 313 L HN 0.467 nan 8.230 nan 0.000 0.451 314 L N 0.396 121.761 121.223 0.237 0.000 2.307 314 L HA 0.319 4.658 4.340 -0.001 0.000 0.284 314 L C -0.131 176.829 176.870 0.150 0.000 1.023 314 L CA -0.857 54.131 54.840 0.247 0.000 0.810 314 L CB 1.255 43.453 42.059 0.232 0.000 1.231 314 L HN 0.106 nan 8.230 nan 0.000 0.423 315 N N 0.220 118.976 118.700 0.093 0.000 2.418 315 N HA 0.113 4.852 4.740 -0.001 0.000 0.283 315 N C 0.242 175.794 175.510 0.069 0.000 1.267 315 N CA -0.528 52.551 53.050 0.048 0.000 0.975 315 N CB 0.504 38.980 38.487 -0.019 0.000 1.167 315 N HN 0.405 nan 8.380 nan 0.000 0.581 316 D N -0.676 119.753 120.400 0.049 0.000 2.144 316 D HA -0.096 4.544 4.640 -0.001 0.000 0.200 316 D C 1.200 177.547 176.300 0.077 0.000 0.978 316 D CA 1.258 55.294 54.000 0.060 0.000 0.833 316 D CB -0.118 40.707 40.800 0.041 0.000 0.961 316 D HN 0.623 nan 8.370 nan 0.000 0.470 317 E N 0.696 120.934 120.200 0.063 0.000 2.106 317 E HA -0.111 4.239 4.350 -0.001 0.000 0.192 317 E C 1.617 178.315 176.600 0.164 0.000 0.984 317 E CA 0.848 57.300 56.400 0.086 0.000 0.806 317 E CB -0.055 29.671 29.700 0.044 0.000 0.750 317 E HN 0.239 nan 8.360 nan 0.000 0.458 318 D N 0.552 121.049 120.400 0.161 0.000 2.097 318 D HA -0.131 4.508 4.640 -0.001 0.000 0.195 318 D C 1.672 178.202 176.300 0.383 0.000 0.989 318 D CA 1.071 55.264 54.000 0.321 0.000 0.827 318 D CB -0.146 40.827 40.800 0.287 0.000 0.966 318 D HN 0.138 nan 8.370 nan 0.000 0.456 319 K N 0.763 121.306 120.400 0.239 0.000 2.057 319 K HA -0.048 4.271 4.320 -0.001 0.000 0.207 319 K C 2.136 178.833 176.600 0.162 0.000 1.049 319 K CA 1.177 57.577 56.287 0.188 0.000 0.931 319 K CB -0.107 32.471 32.500 0.130 0.000 0.714 319 K HN 0.020 nan 8.250 nan 0.000 0.440 320 A N 1.483 124.393 122.820 0.149 0.000 2.019 320 A HA -0.148 4.171 4.320 -0.001 0.000 0.219 320 A C 1.589 179.249 177.584 0.126 0.000 1.164 320 A CA 1.367 53.475 52.037 0.117 0.000 0.644 320 A CB -0.139 18.921 19.000 0.100 0.000 0.805 320 A HN 0.182 nan 8.150 nan 0.000 0.449 321 K N -0.476 120.043 120.400 0.197 0.000 2.387 321 K HA 0.082 4.401 4.320 -0.001 0.000 0.198 321 K C -0.290 176.328 176.600 0.030 0.000 1.022 321 K CA 0.015 56.393 56.287 0.151 0.000 1.128 321 K CB 0.188 32.870 32.500 0.302 0.000 0.853 321 K HN 0.407 nan 8.250 nan 0.000 0.523 322 N N 0.365 119.125 118.700 0.101 0.000 2.735 322 N HA -0.172 4.568 4.740 -0.001 0.000 0.248 322 N C -1.249 174.244 175.510 -0.027 0.000 1.083 322 N CA 0.783 53.857 53.050 0.041 0.000 0.703 322 N CB -1.360 37.123 38.487 -0.008 0.000 1.005 322 N HN 0.254 nan 8.380 nan 0.000 0.550 323 W N 0.631 121.939 121.300 0.013 0.000 2.264 323 W HA 0.302 4.961 4.660 -0.001 0.000 0.331 323 W C 1.192 177.587 176.519 -0.207 0.000 1.364 323 W CA -0.106 57.183 57.345 -0.092 0.000 1.253 323 W CB 0.528 30.011 29.460 0.038 0.000 1.215 323 W HN 0.051 nan 8.180 nan 0.000 0.561 324 V N 2.029 121.816 119.914 -0.212 0.000 3.159 324 V HA 0.698 4.818 4.120 -0.001 0.000 0.308 324 V C -2.784 173.062 176.094 -0.413 0.000 1.190 324 V CA -3.488 58.655 62.300 -0.261 0.000 1.037 324 V CB 1.825 33.520 31.823 -0.214 0.000 1.060 324 V HN 0.217 nan 8.190 nan 0.000 0.437 325 P HA 0.626 nan 4.420 nan 0.000 0.274 325 P C -0.202 177.045 177.300 -0.089 0.000 1.237 325 P CA 0.239 63.184 63.100 -0.257 0.000 0.793 325 P CB 1.032 32.524 31.700 -0.345 0.000 0.977 326 G N -0.805 107.981 108.800 -0.023 0.000 2.768 326 G HA2 0.625 4.585 3.960 -0.001 0.000 0.297 326 G HA3 0.625 4.585 3.960 -0.001 0.000 0.297 326 G C -0.898 174.024 174.900 0.037 0.000 1.430 326 G CA -0.121 45.072 45.100 0.154 0.000 1.030 326 G HN 0.794 nan 8.290 nan 0.000 0.553 327 G N -0.189 108.597 108.800 -0.022 0.000 2.339 327 G HA2 0.370 4.329 3.960 -0.001 0.000 0.275 327 G HA3 0.370 4.329 3.960 -0.001 0.000 0.275 327 G C -0.584 174.253 174.900 -0.105 0.000 1.323 327 G CA 0.055 45.151 45.100 -0.007 0.000 0.927 327 G HN 0.691 nan 8.290 nan 0.000 0.486 328 Y N -0.027 120.390 120.300 0.194 0.000 3.052 328 Y HA 0.384 4.933 4.550 -0.001 0.000 0.176 328 Y C 1.632 177.722 175.900 0.315 0.000 0.916 328 Y CA 0.215 58.446 58.100 0.218 0.000 1.720 328 Y CB 0.243 38.633 38.460 -0.117 0.000 1.299 328 Y HN 0.310 nan 8.280 nan 0.000 0.428 329 N N 3.067 121.990 118.700 0.371 0.000 3.050 329 N HA 0.106 4.845 4.740 -0.001 0.000 0.289 329 N C 0.585 176.243 175.510 0.246 0.000 1.209 329 N CA 0.228 53.459 53.050 0.302 0.000 1.154 329 N CB 0.085 38.702 38.487 0.217 0.000 1.444 329 N HN 0.491 nan 8.380 nan 0.000 0.529 330 L N -1.033 120.299 121.223 0.182 0.000 2.592 330 L HA 0.281 4.620 4.340 -0.001 0.000 0.227 330 L C 0.319 177.054 176.870 -0.225 0.000 1.127 330 L CA -0.035 54.857 54.840 0.086 0.000 0.884 330 L CB 0.146 42.194 42.059 -0.020 0.000 1.065 330 L HN -0.077 nan 8.230 nan 0.000 0.457 331 V N -2.625 117.212 119.914 -0.128 0.000 3.102 331 V HA 1.050 5.170 4.120 -0.001 0.000 0.312 331 V C -0.123 175.938 176.094 -0.056 0.000 1.135 331 V CA 0.067 62.286 62.300 -0.135 0.000 1.022 331 V CB 1.258 33.031 31.823 -0.084 0.000 1.056 331 V HN 0.126 nan 8.190 nan 0.000 0.436 332 G N 0.711 109.511 108.800 0.000 0.000 2.677 332 G HA2 0.665 4.625 3.960 -0.001 0.000 0.291 332 G HA3 0.665 4.625 3.960 -0.001 0.000 0.291 332 G C -2.365 172.634 174.900 0.165 0.000 1.435 332 G CA -0.751 44.386 45.100 0.062 0.000 0.826 332 G HN 1.196 nan 8.290 nan 0.000 0.491 333 L N 0.815 122.130 121.223 0.153 0.000 2.381 333 L HA 0.544 4.883 4.340 -0.001 0.000 0.274 333 L C -0.510 176.481 176.870 0.202 0.000 0.988 333 L CA -0.822 54.128 54.840 0.184 0.000 0.824 333 L CB 1.905 44.038 42.059 0.123 0.000 1.263 333 L HN 0.724 nan 8.230 nan 0.000 0.410 334 H N 5.034 124.213 119.070 0.182 0.000 2.690 334 H HA 0.304 4.859 4.556 -0.001 0.000 0.289 334 H C 0.444 175.817 175.328 0.075 0.000 1.089 334 H CA -0.138 55.982 56.048 0.120 0.000 1.299 334 H CB 0.980 30.861 29.762 0.198 0.000 1.405 334 H HN 0.744 nan 8.280 nan 0.000 0.463 335 R N 2.973 123.341 120.500 -0.219 0.000 2.075 335 R HA -0.090 4.250 4.340 -0.001 0.000 0.232 335 R C 2.243 178.443 176.300 -0.166 0.000 1.126 335 R CA 1.280 57.300 56.100 -0.133 0.000 0.963 335 R CB 0.016 30.256 30.300 -0.101 0.000 0.858 335 R HN 0.609 nan 8.270 nan 0.000 0.435 336 A N 0.960 123.582 122.820 -0.331 0.000 1.940 336 A HA -0.190 4.130 4.320 -0.001 0.000 0.219 336 A C 2.154 179.707 177.584 -0.052 0.000 1.176 336 A CA 2.110 54.034 52.037 -0.188 0.000 0.631 336 A CB -0.352 18.523 19.000 -0.209 0.000 0.814 336 A HN 0.448 nan 8.150 nan 0.000 0.446 337 S N -2.964 112.756 115.700 0.032 0.000 2.502 337 S HA 0.399 4.869 4.470 -0.001 0.000 0.215 337 S C 1.459 176.103 174.600 0.072 0.000 1.009 337 S CA 1.146 59.427 58.200 0.134 0.000 0.908 337 S CB -0.013 63.376 63.200 0.315 0.000 0.801 337 S HN 1.943 nan 8.310 nan 0.000 0.505 338 G N 1.722 110.555 108.800 0.054 0.000 2.155 338 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.257 338 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.257 338 G C 0.056 174.955 174.900 -0.001 0.000 0.983 338 G CA 0.058 45.168 45.100 0.018 0.000 0.676 338 G HN 0.580 nan 8.290 nan 0.000 0.528 339 R N -0.269 120.262 120.500 0.051 0.000 2.347 339 R HA 0.507 4.846 4.340 -0.001 0.000 0.304 339 R C 0.486 176.731 176.300 -0.092 0.000 1.072 339 R CA -0.092 55.964 56.100 -0.073 0.000 0.980 339 R CB 0.723 30.970 30.300 -0.088 0.000 0.986 339 R HN 0.412 nan 8.270 nan 0.000 0.448 340 M N 3.526 122.995 119.600 -0.218 0.000 2.336 340 M HA 0.310 4.789 4.480 -0.001 0.000 0.342 340 M C -1.526 174.563 176.300 -0.351 0.000 1.128 340 M CA -0.651 54.563 55.300 -0.144 0.000 1.016 340 M CB 1.009 33.551 32.600 -0.097 0.000 1.665 340 M HN 0.434 nan 8.290 nan 0.000 0.445 341 Y N 3.517 123.767 120.300 -0.084 0.000 2.341 341 Y HA 0.634 5.184 4.550 -0.001 0.000 0.337 341 Y C -0.534 175.225 175.900 -0.236 0.000 1.014 341 Y CA -0.708 57.305 58.100 -0.145 0.000 1.111 341 Y CB 1.570 39.921 38.460 -0.182 0.000 1.194 341 Y HN 0.365 nan 8.280 nan 0.000 0.462 342 V N 4.017 123.845 119.914 -0.142 0.000 2.733 342 V HA 0.346 4.466 4.120 -0.001 0.000 0.306 342 V C -0.733 175.217 176.094 -0.240 0.000 1.084 342 V CA -1.524 60.628 62.300 -0.246 0.000 0.905 342 V CB 1.601 33.312 31.823 -0.187 0.000 1.010 342 V HN 0.568 nan 8.190 nan 0.000 0.424 343 F N 4.968 124.853 119.950 -0.109 0.000 2.456 343 F HA 0.557 5.084 4.527 -0.001 0.000 0.358 343 F C 0.517 176.210 175.800 -0.179 0.000 1.095 343 F CA -0.018 57.925 58.000 -0.095 0.000 1.216 343 F CB 0.880 39.854 39.000 -0.044 0.000 1.125 343 F HN 0.240 nan 8.300 nan 0.000 0.549 344 M N 4.295 123.913 119.600 0.029 0.000 2.572 344 M HA 0.372 4.852 4.480 -0.001 0.000 0.299 344 M C -0.569 175.866 176.300 0.225 0.000 1.205 344 M CA -0.642 54.584 55.300 -0.124 0.000 0.876 344 M CB 2.422 34.539 32.600 -0.805 0.000 1.728 344 M HN 0.635 nan 8.290 nan 0.000 0.458 345 H N -0.248 118.877 119.070 0.091 0.000 2.961 345 H HA 0.685 5.240 4.556 -0.001 0.000 0.371 345 H C -3.271 171.716 175.328 -0.568 0.000 1.190 345 H CA -1.819 54.153 56.048 -0.126 0.000 1.138 345 H CB 1.842 31.585 29.762 -0.032 0.000 1.816 345 H HN 0.280 nan 8.280 nan 0.000 0.551 346 P HA 0.069 nan 4.420 nan 0.000 0.282 346 P C -0.478 176.581 177.300 -0.402 0.000 1.287 346 P CA -0.106 62.305 63.100 -1.149 0.000 0.792 346 P CB 0.778 31.758 31.700 -1.199 0.000 1.163 347 D N -2.633 117.589 120.400 -0.297 0.000 2.723 347 D HA -0.132 4.508 4.640 -0.001 0.000 0.236 347 D C 0.716 176.982 176.300 -0.058 0.000 1.138 347 D CA 1.262 55.194 54.000 -0.112 0.000 0.676 347 D CB -2.023 38.742 40.800 -0.059 0.000 1.069 347 D HN 0.639 nan 8.370 nan 0.000 0.430 348 G N 0.441 109.180 108.800 -0.101 0.000 2.441 348 G HA2 0.367 4.326 3.960 -0.001 0.000 0.243 348 G HA3 0.367 4.326 3.960 -0.001 0.000 0.243 348 G C 0.479 175.367 174.900 -0.021 0.000 1.281 348 G CA 0.156 45.210 45.100 -0.077 0.000 0.854 348 G HN 0.436 nan 8.290 nan 0.000 0.560 349 K N 0.177 120.560 120.400 -0.028 0.000 2.614 349 K HA 0.494 4.813 4.320 -0.001 0.000 0.293 349 K C -0.971 175.638 176.600 0.016 0.000 1.045 349 K CA -1.083 55.217 56.287 0.021 0.000 0.880 349 K CB 0.953 33.458 32.500 0.008 0.000 1.552 349 K HN 0.315 nan 8.250 nan 0.000 0.404 350 E N 0.167 120.406 120.200 0.065 0.000 2.585 350 E HA 0.217 4.567 4.350 -0.001 0.000 0.252 350 E C 0.740 177.356 176.600 0.027 0.000 0.981 350 E CA 2.234 58.680 56.400 0.076 0.000 0.943 350 E CB -0.169 29.585 29.700 0.089 0.000 0.923 350 E HN 0.840 nan 8.360 nan 0.000 0.486 351 G N 2.966 111.802 108.800 0.060 0.000 2.179 351 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.220 351 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.220 351 G C 0.736 175.463 174.900 -0.289 0.000 0.990 351 G CA 0.512 45.602 45.100 -0.016 0.000 0.646 351 G HN 0.890 nan 8.290 nan 0.000 0.517 352 T N -1.468 112.834 114.554 -0.420 0.000 3.145 352 T HA 0.219 4.569 4.350 -0.001 0.000 0.255 352 T C 1.806 176.164 174.700 -0.569 0.000 1.039 352 T CA 0.897 62.375 62.100 -1.036 0.000 0.928 352 T CB -0.528 67.648 68.868 -1.154 0.000 1.029 352 T HN 0.737 nan 8.240 nan 0.000 0.554 353 H N 1.270 120.114 119.070 -0.377 0.000 2.545 353 H HA 0.188 4.743 4.556 -0.001 0.000 0.282 353 H C 0.911 176.182 175.328 -0.096 0.000 1.020 353 H CA 0.529 56.401 56.048 -0.293 0.000 1.243 353 H CB -0.126 29.050 29.762 -0.977 0.000 1.377 353 H HN 0.422 nan 8.280 nan 0.000 0.581 354 K N 0.243 120.425 120.400 -0.363 0.000 2.414 354 K HA 0.153 4.473 4.320 -0.001 0.000 0.204 354 K C -0.621 175.951 176.600 -0.047 0.000 1.026 354 K CA -0.546 55.558 56.287 -0.304 0.000 1.108 354 K CB 0.540 32.768 32.500 -0.453 0.000 0.855 354 K HN -0.064 nan 8.250 nan 0.000 0.517 355 F N 2.681 122.418 119.950 -0.354 0.000 2.518 355 F HA 0.128 4.655 4.527 -0.001 0.000 0.359 355 F C -1.741 173.880 175.800 -0.298 0.000 1.118 355 F CA -2.863 54.884 58.000 -0.422 0.000 1.287 355 F CB -0.129 38.360 39.000 -0.851 0.000 1.132 355 F HN -0.066 nan 8.300 nan 0.000 0.587 356 P HA 0.116 nan 4.420 nan 0.000 0.269 356 P C -1.056 176.198 177.300 -0.077 0.000 1.217 356 P CA -0.357 62.664 63.100 -0.133 0.000 0.783 356 P CB 0.375 31.978 31.700 -0.162 0.000 0.898 357 A N 2.051 124.794 122.820 -0.129 0.000 2.491 357 A HA 0.383 4.702 4.320 -0.001 0.000 0.261 357 A C 1.483 179.122 177.584 0.092 0.000 1.101 357 A CA 0.395 52.441 52.037 0.015 0.000 0.772 357 A CB -0.464 18.487 19.000 -0.082 0.000 1.043 357 A HN 0.580 nan 8.150 nan 0.000 0.501 358 A N 2.704 125.650 122.820 0.210 0.000 1.930 358 A HA 0.177 4.496 4.320 -0.001 0.000 0.215 358 A C 0.820 178.602 177.584 0.330 0.000 1.176 358 A CA 1.169 53.356 52.037 0.249 0.000 0.632 358 A CB -0.020 19.144 19.000 0.273 0.000 0.819 358 A HN 0.830 nan 8.150 nan 0.000 0.445 359 E N -1.507 118.933 120.200 0.401 0.000 2.408 359 E HA 0.568 4.917 4.350 -0.001 0.000 0.275 359 E C -1.594 175.208 176.600 0.336 0.000 0.935 359 E CA -0.681 55.945 56.400 0.376 0.000 0.775 359 E CB 2.027 32.014 29.700 0.478 0.000 1.277 359 E HN 0.269 nan 8.360 nan 0.000 0.455 360 I N 1.712 122.476 120.570 0.324 0.000 2.331 360 I HA 0.304 4.473 4.170 -0.001 0.000 0.292 360 I C -0.750 175.582 176.117 0.359 0.000 0.998 360 I CA -0.606 60.857 61.300 0.273 0.000 1.267 360 I CB 0.533 38.624 38.000 0.152 0.000 1.386 360 I HN 0.246 nan 8.210 nan 0.000 0.476 361 W N 5.498 126.763 121.300 -0.058 0.000 2.512 361 W HA 0.578 5.238 4.660 -0.001 0.000 0.335 361 W C -0.603 175.797 176.519 -0.198 0.000 1.088 361 W CA -0.990 56.275 57.345 -0.133 0.000 1.236 361 W CB 1.171 30.542 29.460 -0.150 0.000 1.307 361 W HN -0.011 nan 8.180 nan 0.000 0.567 362 V N 5.357 125.239 119.914 -0.053 0.000 2.407 362 V HA 0.431 4.550 4.120 -0.001 0.000 0.291 362 V C -0.106 175.853 176.094 -0.225 0.000 1.018 362 V CA -0.942 61.157 62.300 -0.335 0.000 0.842 362 V CB 1.105 32.696 31.823 -0.386 0.000 0.996 362 V HN 0.343 nan 8.190 nan 0.000 0.426 363 M N 3.323 122.795 119.600 -0.213 0.000 2.364 363 M HA 0.475 4.954 4.480 -0.001 0.000 0.334 363 M C -0.560 175.680 176.300 -0.100 0.000 1.107 363 M CA -0.653 54.609 55.300 -0.064 0.000 0.988 363 M CB 1.669 34.331 32.600 0.103 0.000 1.673 363 M HN 0.586 nan 8.290 nan 0.000 0.441 364 D N 2.315 122.664 120.400 -0.084 0.000 2.339 364 D HA 0.146 4.786 4.640 -0.001 0.000 0.241 364 D C 0.936 177.163 176.300 -0.121 0.000 1.183 364 D CA 0.093 54.032 54.000 -0.103 0.000 0.859 364 D CB 1.211 41.946 40.800 -0.109 0.000 1.067 364 D HN 0.758 nan 8.370 nan 0.000 0.484 365 T N 1.256 115.745 114.554 -0.109 0.000 3.055 365 T HA -0.041 4.309 4.350 -0.001 0.000 0.265 365 T C 1.507 176.070 174.700 -0.228 0.000 1.111 365 T CA 0.716 62.736 62.100 -0.134 0.000 1.118 365 T CB 0.230 68.977 68.868 -0.202 0.000 0.909 365 T HN 0.302 nan 8.240 nan 0.000 0.501 366 K N 1.337 121.631 120.400 -0.175 0.000 2.044 366 K HA 0.003 4.323 4.320 -0.001 0.000 0.204 366 K C 2.731 179.193 176.600 -0.231 0.000 1.049 366 K CA 1.626 57.813 56.287 -0.167 0.000 0.945 366 K CB -0.301 32.139 32.500 -0.102 0.000 0.724 366 K HN 0.536 nan 8.250 nan 0.000 0.440 367 T N -1.100 113.322 114.554 -0.220 0.000 3.088 367 T HA 0.068 4.418 4.350 -0.001 0.000 0.259 367 T C 0.421 174.929 174.700 -0.320 0.000 1.122 367 T CA 0.086 62.053 62.100 -0.221 0.000 1.095 367 T CB -0.212 68.564 68.868 -0.153 0.000 0.930 367 T HN 0.147 nan 8.240 nan 0.000 0.508 368 K N 0.624 120.725 120.400 -0.497 0.000 3.069 368 K HA -0.139 4.181 4.320 -0.001 0.000 0.267 368 K C -0.610 175.821 176.600 -0.281 0.000 1.082 368 K CA 0.528 56.335 56.287 -0.801 0.000 0.782 368 K CB -1.130 30.674 32.500 -1.159 0.000 1.230 368 K HN 0.475 nan 8.250 nan 0.000 0.488 369 Q N 0.558 120.264 119.800 -0.156 0.000 2.345 369 Q HA 0.328 4.668 4.340 -0.001 0.000 0.268 369 Q C -0.283 175.683 176.000 -0.057 0.000 1.054 369 Q CA -0.756 55.001 55.803 -0.077 0.000 0.835 369 Q CB 1.780 30.456 28.738 -0.103 0.000 1.339 369 Q HN 0.207 nan 8.270 nan 0.000 0.447 370 R N 0.984 121.437 120.500 -0.079 0.000 2.347 370 R HA 0.180 4.520 4.340 -0.001 0.000 0.304 370 R C 0.832 177.028 176.300 -0.173 0.000 1.072 370 R CA 0.093 56.104 56.100 -0.147 0.000 0.980 370 R CB 0.411 30.531 30.300 -0.300 0.000 0.986 370 R HN 0.548 nan 8.270 nan 0.000 0.448 371 V N 0.885 120.700 119.914 -0.165 0.000 3.661 371 V HA 0.510 4.630 4.120 -0.001 0.000 0.271 371 V C 0.270 176.272 176.094 -0.154 0.000 1.315 371 V CA 0.654 62.866 62.300 -0.147 0.000 1.072 371 V CB 0.134 31.885 31.823 -0.121 0.000 0.830 371 V HN 0.699 nan 8.190 nan 0.000 0.443 372 A N 1.175 123.883 122.820 -0.186 0.000 2.608 372 A HA 0.874 5.193 4.320 -0.001 0.000 0.292 372 A C -0.793 176.660 177.584 -0.218 0.000 1.066 372 A CA -0.807 51.129 52.037 -0.168 0.000 0.676 372 A CB 1.476 20.420 19.000 -0.093 0.000 1.277 372 A HN 0.660 nan 8.150 nan 0.000 0.413 373 R N 0.731 121.114 120.500 -0.194 0.000 2.548 373 R HA 0.788 5.128 4.340 -0.001 0.000 0.280 373 R C -1.254 175.034 176.300 -0.020 0.000 1.061 373 R CA -0.508 55.496 56.100 -0.160 0.000 0.915 373 R CB 1.155 31.184 30.300 -0.452 0.000 1.210 373 R HN 1.234 nan 8.270 nan 0.000 0.442 374 I N -1.707 118.912 120.570 0.082 0.000 3.074 374 I HA 0.636 4.805 4.170 -0.001 0.000 0.310 374 I C -2.784 173.430 176.117 0.162 0.000 1.153 374 I CA -3.391 57.971 61.300 0.104 0.000 0.993 374 I CB 2.605 40.664 38.000 0.097 0.000 1.237 374 I HN 0.339 nan 8.210 nan 0.000 0.443 375 P HA 0.104 nan 4.420 nan 0.000 0.264 375 P C 0.626 178.046 177.300 0.199 0.000 1.183 375 P CA 0.193 63.402 63.100 0.181 0.000 0.763 375 P CB 0.751 32.542 31.700 0.152 0.000 0.807 376 G N 2.969 111.885 108.800 0.194 0.000 2.683 376 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.213 376 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.213 376 G C 0.378 175.341 174.900 0.105 0.000 1.142 376 G CA -0.265 44.940 45.100 0.174 0.000 0.793 376 G HN 0.539 nan 8.290 nan 0.000 0.534 377 R N 0.230 120.788 120.500 0.098 0.000 3.516 377 R HA -0.163 4.176 4.340 -0.001 0.000 0.271 377 R C -0.165 176.125 176.300 -0.016 0.000 1.098 377 R CA 0.553 56.686 56.100 0.055 0.000 0.732 377 R CB -2.035 28.319 30.300 0.090 0.000 1.152 377 R HN 0.353 nan 8.270 nan 0.000 0.455 378 D N -2.895 117.479 120.400 -0.043 0.000 2.911 378 D HA -0.211 4.428 4.640 -0.001 0.000 0.227 378 D C 0.350 176.534 176.300 -0.194 0.000 1.164 378 D CA 1.705 55.642 54.000 -0.105 0.000 0.782 378 D CB -1.083 39.664 40.800 -0.088 0.000 1.094 378 D HN 0.702 nan 8.370 nan 0.000 0.425 379 A N -0.372 122.264 122.820 -0.307 0.000 2.386 379 A HA 0.517 4.837 4.320 -0.001 0.000 0.248 379 A C 1.370 178.477 177.584 -0.794 0.000 1.082 379 A CA -0.070 51.653 52.037 -0.524 0.000 0.789 379 A CB 0.531 19.169 19.000 -0.602 0.000 1.025 379 A HN 0.248 nan 8.150 nan 0.000 0.490 380 L N 0.357 121.272 121.223 -0.512 0.000 2.730 380 L HA 0.199 4.538 4.340 -0.001 0.000 0.236 380 L C 0.515 177.443 176.870 0.096 0.000 1.061 380 L CA 0.420 55.145 54.840 -0.192 0.000 0.898 380 L CB 0.412 42.492 42.059 0.036 0.000 1.270 380 L HN 0.619 nan 8.230 nan 0.000 0.500 381 S N 0.231 116.027 115.700 0.159 0.000 2.595 381 S HA 0.811 5.280 4.470 -0.001 0.000 0.281 381 S C -0.673 174.191 174.600 0.440 0.000 1.117 381 S CA -0.625 57.793 58.200 0.364 0.000 0.873 381 S CB 2.558 65.851 63.200 0.156 0.000 1.108 381 S HN 0.177 nan 8.310 nan 0.000 0.477 382 M N -0.066 119.726 119.600 0.320 0.000 2.755 382 M HA 0.853 5.332 4.480 -0.001 0.000 0.273 382 M C -1.075 175.290 176.300 0.108 0.000 1.278 382 M CA -0.507 54.910 55.300 0.195 0.000 0.819 382 M CB 2.041 34.670 32.600 0.049 0.000 1.694 382 M HN 0.523 nan 8.290 nan 0.000 0.460 383 T N 0.569 115.179 114.554 0.093 0.000 2.840 383 T HA 0.701 5.051 4.350 -0.001 0.000 0.317 383 T C -1.962 172.840 174.700 0.169 0.000 1.401 383 T CA -0.656 61.517 62.100 0.122 0.000 1.028 383 T CB 1.674 70.628 68.868 0.143 0.000 1.317 383 T HN 0.627 nan 8.240 nan 0.000 0.495 384 I N 2.792 123.453 120.570 0.152 0.000 2.530 384 I HA 0.448 4.618 4.170 -0.001 0.000 0.297 384 I C -0.405 175.701 176.117 -0.018 0.000 1.011 384 I CA -0.715 60.624 61.300 0.065 0.000 1.107 384 I CB 1.762 39.760 38.000 -0.003 0.000 1.285 384 I HN 0.771 nan 8.210 nan 0.000 0.436 385 D N 4.009 124.218 120.400 -0.318 0.000 2.349 385 D HA 0.249 4.889 4.640 -0.001 0.000 0.232 385 D C 0.841 176.989 176.300 -0.254 0.000 1.071 385 D CA -0.332 53.328 54.000 -0.567 0.000 0.832 385 D CB 1.453 41.469 40.800 -1.307 0.000 1.086 385 D HN 0.277 nan 8.370 nan 0.000 0.504 386 Q N 2.275 121.984 119.800 -0.151 0.000 2.016 386 Q HA -0.199 4.141 4.340 -0.001 0.000 0.200 386 Q C 1.623 177.588 176.000 -0.058 0.000 0.978 386 Q CA 1.303 57.056 55.803 -0.083 0.000 0.833 386 Q CB -0.429 28.250 28.738 -0.098 0.000 0.895 386 Q HN 0.728 nan 8.270 nan 0.000 0.427 387 Q N 0.459 120.210 119.800 -0.082 0.000 2.084 387 Q HA -0.135 4.205 4.340 -0.001 0.000 0.202 387 Q C 1.301 177.283 176.000 -0.031 0.000 0.978 387 Q CA 1.208 56.984 55.803 -0.045 0.000 0.844 387 Q CB 0.187 28.901 28.738 -0.040 0.000 0.898 387 Q HN 0.052 nan 8.270 nan 0.000 0.426 388 R N 0.805 121.257 120.500 -0.080 0.000 2.317 388 R HA 0.135 4.474 4.340 -0.001 0.000 0.208 388 R C -0.453 175.823 176.300 -0.041 0.000 0.914 388 R CA 0.198 56.267 56.100 -0.052 0.000 1.060 388 R CB 0.196 30.455 30.300 -0.067 0.000 1.015 388 R HN 0.306 nan 8.270 nan 0.000 0.498 389 N N 0.809 119.500 118.700 -0.016 0.000 2.696 389 N HA -0.213 4.526 4.740 -0.001 0.000 0.256 389 N C -1.126 174.338 175.510 -0.076 0.000 1.031 389 N CA 0.924 53.979 53.050 0.009 0.000 0.730 389 N CB -1.158 37.341 38.487 0.020 0.000 0.894 389 N HN 0.242 nan 8.380 nan 0.000 0.544 390 L N -0.005 121.141 121.223 -0.128 0.000 2.370 390 L HA 0.637 4.977 4.340 -0.001 0.000 0.266 390 L C 0.235 177.068 176.870 -0.062 0.000 1.002 390 L CA -0.593 54.189 54.840 -0.097 0.000 0.818 390 L CB 2.273 44.235 42.059 -0.161 0.000 1.325 390 L HN 0.165 nan 8.230 nan 0.000 0.418 391 M N 3.604 123.212 119.600 0.013 0.000 2.321 391 M HA 0.575 5.055 4.480 -0.001 0.000 0.315 391 M C -1.864 174.548 176.300 0.187 0.000 1.052 391 M CA -0.492 54.821 55.300 0.021 0.000 0.936 391 M CB 1.758 34.228 32.600 -0.217 0.000 1.639 391 M HN 0.467 nan 8.290 nan 0.000 0.433 392 L N 3.814 125.140 121.223 0.173 0.000 2.325 392 L HA 0.707 5.046 4.340 -0.001 0.000 0.278 392 L C 0.108 177.080 176.870 0.170 0.000 1.023 392 L CA -0.715 54.195 54.840 0.117 0.000 0.811 392 L CB 1.897 43.904 42.059 -0.087 0.000 1.249 392 L HN 0.788 nan 8.230 nan 0.000 0.431 393 T N 0.546 115.239 114.554 0.232 0.000 2.924 393 T HA 0.780 5.129 4.350 -0.001 0.000 0.291 393 T C -1.004 173.774 174.700 0.130 0.000 1.045 393 T CA -0.791 61.477 62.100 0.281 0.000 1.015 393 T CB 2.219 71.347 68.868 0.433 0.000 1.103 393 T HN 0.378 nan 8.240 nan 0.000 0.496 394 L N 2.088 123.358 121.223 0.078 0.000 2.505 394 L HA 0.571 4.910 4.340 -0.001 0.000 0.266 394 L C -0.581 176.250 176.870 -0.065 0.000 0.954 394 L CA -0.359 54.477 54.840 -0.007 0.000 0.852 394 L CB 2.061 44.114 42.059 -0.009 0.000 1.282 394 L HN 0.875 nan 8.230 nan 0.000 0.403 395 D N 2.036 122.388 120.400 -0.079 0.000 2.363 395 D HA 0.399 5.039 4.640 -0.001 0.000 0.214 395 D C 1.109 177.349 176.300 -0.101 0.000 1.093 395 D CA 0.554 54.491 54.000 -0.106 0.000 0.837 395 D CB 0.747 41.492 40.800 -0.092 0.000 0.948 395 D HN 0.948 nan 8.370 nan 0.000 0.507 396 G N -0.841 107.901 108.800 -0.096 0.000 2.339 396 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.209 396 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.209 396 G C 1.066 175.923 174.900 -0.071 0.000 1.015 396 G CA 0.050 45.088 45.100 -0.104 0.000 0.635 396 G HN 0.770 nan 8.290 nan 0.000 0.499 397 G N -0.328 108.437 108.800 -0.058 0.000 2.535 397 G HA2 0.343 4.302 3.960 -0.001 0.000 0.191 397 G HA3 0.343 4.302 3.960 -0.001 0.000 0.191 397 G C 0.094 174.967 174.900 -0.046 0.000 1.242 397 G CA 0.574 45.654 45.100 -0.035 0.000 0.797 397 G HN 0.453 nan 8.290 nan 0.000 0.863 398 N N 0.452 119.115 118.700 -0.062 0.000 2.314 398 N HA 0.560 5.299 4.740 -0.001 0.000 0.304 398 N C -1.338 174.122 175.510 -0.083 0.000 1.073 398 N CA -0.258 52.745 53.050 -0.079 0.000 0.822 398 N CB 3.031 41.481 38.487 -0.062 0.000 1.280 398 N HN -0.139 nan 8.380 nan 0.000 0.489 399 V N 2.192 122.036 119.914 -0.116 0.000 2.417 399 V HA 0.345 4.465 4.120 -0.001 0.000 0.291 399 V C -0.239 175.806 176.094 -0.081 0.000 1.024 399 V CA -0.849 61.390 62.300 -0.101 0.000 0.861 399 V CB 1.338 33.063 31.823 -0.163 0.000 0.985 399 V HN 0.552 nan 8.190 nan 0.000 0.436 400 N N 3.304 121.987 118.700 -0.029 0.000 2.399 400 N HA 0.545 5.284 4.740 -0.001 0.000 0.295 400 N C -0.920 174.545 175.510 -0.075 0.000 1.048 400 N CA -0.352 52.652 53.050 -0.076 0.000 0.886 400 N CB 2.552 41.029 38.487 -0.017 0.000 1.185 400 N HN 0.361 nan 8.380 nan 0.000 0.487 401 V N 2.868 122.676 119.914 -0.177 0.000 2.417 401 V HA 0.393 4.512 4.120 -0.001 0.000 0.291 401 V C -0.929 175.035 176.094 -0.216 0.000 1.024 401 V CA -0.615 61.638 62.300 -0.078 0.000 0.861 401 V CB 0.234 32.075 31.823 0.030 0.000 0.985 401 V HN 0.508 nan 8.190 nan 0.000 0.436 402 Y N 1.538 121.854 120.300 0.028 0.000 2.409 402 Y HA 0.469 5.018 4.550 -0.001 0.000 0.343 402 Y C 0.114 176.008 175.900 -0.009 0.000 0.973 402 Y CA -1.004 57.103 58.100 0.012 0.000 1.064 402 Y CB 1.626 40.084 38.460 -0.003 0.000 1.207 402 Y HN 0.648 nan 8.280 nan 0.000 0.452 403 D N 3.768 124.256 120.400 0.145 0.000 2.325 403 D HA 0.154 4.793 4.640 -0.001 0.000 0.251 403 D C 0.194 176.525 176.300 0.051 0.000 1.196 403 D CA -0.130 53.913 54.000 0.073 0.000 0.866 403 D CB 0.576 41.412 40.800 0.060 0.000 1.101 403 D HN 0.594 nan 8.370 nan 0.000 0.476 404 I N 1.003 121.549 120.570 -0.040 0.000 3.816 404 I HA 0.183 4.353 4.170 -0.001 0.000 0.334 404 I C 1.110 177.110 176.117 -0.195 0.000 1.551 404 I CA -0.468 60.767 61.300 -0.107 0.000 1.153 404 I CB 0.162 38.010 38.000 -0.253 0.000 1.197 404 I HN 0.184 nan 8.210 nan 0.000 0.439 405 S N -0.323 115.310 115.700 -0.112 0.000 2.423 405 S HA 0.031 4.500 4.470 -0.001 0.000 0.231 405 S C 0.989 175.553 174.600 -0.061 0.000 1.014 405 S CA 0.523 58.668 58.200 -0.091 0.000 0.965 405 S CB -0.296 62.892 63.200 -0.020 0.000 0.785 405 S HN 0.571 nan 8.310 nan 0.000 0.495 406 Q N 0.607 120.386 119.800 -0.035 0.000 2.297 406 Q HA 0.451 4.791 4.340 -0.001 0.000 0.269 406 Q C -2.161 173.833 176.000 -0.010 0.000 1.051 406 Q CA -2.449 53.345 55.803 -0.016 0.000 0.869 406 Q CB 0.661 29.398 28.738 -0.001 0.000 1.346 406 Q HN -0.004 nan 8.270 nan 0.000 0.457 407 P HA -0.195 nan 4.420 nan 0.000 0.216 407 P C -0.121 177.174 177.300 -0.008 0.000 1.154 407 P CA 1.409 64.494 63.100 -0.024 0.000 0.865 407 P CB 0.317 31.991 31.700 -0.043 0.000 0.789 408 E N 0.210 120.411 120.200 0.000 0.000 2.180 408 E HA 0.178 4.527 4.350 -0.001 0.000 0.283 408 E C -2.279 174.356 176.600 0.057 0.000 1.061 408 E CA -2.600 53.811 56.400 0.019 0.000 0.861 408 E CB 0.088 29.794 29.700 0.011 0.000 1.056 408 E HN 0.070 nan 8.360 nan 0.000 0.407 409 P HA 0.141 nan 4.420 nan 0.000 0.272 409 P C -1.357 176.056 177.300 0.188 0.000 1.223 409 P CA -0.378 62.798 63.100 0.127 0.000 0.784 409 P CB 0.611 32.350 31.700 0.065 0.000 0.923 410 K N 2.350 122.880 120.400 0.215 0.000 2.323 410 K HA 0.434 4.754 4.320 -0.001 0.000 0.259 410 K C -1.381 175.325 176.600 0.177 0.000 0.947 410 K CA -0.930 55.464 56.287 0.178 0.000 0.819 410 K CB 0.403 32.958 32.500 0.091 0.000 1.109 410 K HN 0.253 nan 8.250 nan 0.000 0.429 411 L N 6.273 127.541 121.223 0.075 0.000 2.361 411 L HA 0.249 4.588 4.340 -0.001 0.000 0.278 411 L C -0.103 176.675 176.870 -0.154 0.000 1.113 411 L CA 0.508 55.188 54.840 -0.267 0.000 0.849 411 L CB 0.189 42.090 42.059 -0.264 0.000 1.155 411 L HN 0.913 nan 8.230 nan 0.000 0.452 412 L N 4.932 126.051 121.223 -0.173 0.000 2.316 412 L HA 0.299 4.638 4.340 -0.001 0.000 0.207 412 L C 0.771 177.598 176.870 -0.070 0.000 1.070 412 L CA 0.138 54.937 54.840 -0.069 0.000 0.820 412 L CB -0.246 41.808 42.059 -0.009 0.000 0.992 412 L HN 0.799 nan 8.230 nan 0.000 0.466 413 R N -1.679 118.753 120.500 -0.114 0.000 2.829 413 R HA 0.389 4.729 4.340 -0.001 0.000 0.283 413 R C -1.574 174.659 176.300 -0.111 0.000 1.013 413 R CA -0.722 55.328 56.100 -0.084 0.000 0.848 413 R CB 1.030 31.308 30.300 -0.037 0.000 1.291 413 R HN -0.311 nan 8.270 nan 0.000 0.496 414 T N 1.712 116.215 114.554 -0.084 0.000 2.848 414 T HA 0.493 4.842 4.350 -0.001 0.000 0.285 414 T C -0.271 174.381 174.700 -0.079 0.000 0.995 414 T CA -0.653 61.396 62.100 -0.087 0.000 0.970 414 T CB 1.048 69.872 68.868 -0.074 0.000 0.976 414 T HN 0.389 nan 8.240 nan 0.000 0.441 415 I N 3.399 123.902 120.570 -0.111 0.000 2.287 415 I HA 0.225 4.395 4.170 -0.001 0.000 0.290 415 I C 0.500 176.527 176.117 -0.149 0.000 1.069 415 I CA -0.694 60.514 61.300 -0.153 0.000 1.237 415 I CB 0.606 38.431 38.000 -0.291 0.000 1.418 415 I HN 0.418 nan 8.210 nan 0.000 0.481 416 E N 4.800 124.947 120.200 -0.089 0.000 2.338 416 E HA 0.196 4.546 4.350 -0.001 0.000 0.272 416 E C 0.952 177.521 176.600 -0.051 0.000 1.029 416 E CA 0.115 56.477 56.400 -0.063 0.000 0.872 416 E CB 1.343 31.021 29.700 -0.037 0.000 1.015 416 E HN 0.880 nan 8.360 nan 0.000 0.417 417 G N 2.554 111.331 108.800 -0.038 0.000 2.246 417 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.273 417 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.273 417 G C 0.884 175.810 174.900 0.044 0.000 1.055 417 G CA 0.417 45.517 45.100 0.001 0.000 0.851 417 G HN 0.605 nan 8.290 nan 0.000 0.500 418 A N -1.396 121.408 122.820 -0.028 0.000 2.119 418 A HA 0.698 5.017 4.320 -0.001 0.000 0.217 418 A C 1.501 179.266 177.584 0.303 0.000 1.153 418 A CA 2.057 54.092 52.037 -0.003 0.000 0.692 418 A CB 0.051 18.839 19.000 -0.353 0.000 0.799 418 A HN 2.396 nan 8.150 nan 0.000 0.458 419 A N -1.756 121.175 122.820 0.185 0.000 2.601 419 A HA 0.601 4.921 4.320 -0.001 0.000 0.291 419 A C 0.059 177.706 177.584 0.105 0.000 1.075 419 A CA -0.109 52.055 52.037 0.212 0.000 0.671 419 A CB 0.185 19.247 19.000 0.102 0.000 1.277 419 A HN 0.081 nan 8.150 nan 0.000 0.417 420 E N -0.218 120.039 120.200 0.095 0.000 2.140 420 E HA 0.333 4.683 4.350 -0.001 0.000 0.191 420 E C 0.517 177.122 176.600 0.008 0.000 0.973 420 E CA 0.988 57.418 56.400 0.051 0.000 0.829 420 E CB 0.395 30.137 29.700 0.070 0.000 0.781 420 E HN 0.887 nan 8.360 nan 0.000 0.466 421 A N 1.276 124.089 122.820 -0.012 0.000 3.124 421 A HA 0.291 4.611 4.320 -0.001 0.000 0.295 421 A C -0.789 176.734 177.584 -0.102 0.000 1.199 421 A CA -0.438 51.564 52.037 -0.059 0.000 0.845 421 A CB 0.987 19.972 19.000 -0.025 0.000 1.381 421 A HN -0.002 nan 8.150 nan 0.000 0.537 422 S N 1.040 116.674 115.700 -0.110 0.000 2.454 422 S HA 0.711 5.180 4.470 -0.001 0.000 0.306 422 S C 0.189 174.684 174.600 -0.175 0.000 1.100 422 S CA -0.489 57.630 58.200 -0.135 0.000 1.087 422 S CB 0.722 63.870 63.200 -0.086 0.000 1.019 422 S HN 0.575 nan 8.310 nan 0.000 0.480 423 L N 3.769 124.857 121.223 -0.225 0.000 3.014 423 L HA 0.460 4.799 4.340 -0.001 0.000 0.263 423 L C 0.309 177.088 176.870 -0.151 0.000 1.207 423 L CA 0.003 54.689 54.840 -0.257 0.000 1.017 423 L CB 0.340 42.097 42.059 -0.503 0.000 1.360 423 L HN 0.624 nan 8.230 nan 0.000 0.560 424 Q N 0.933 120.669 119.800 -0.105 0.000 2.268 424 Q HA 0.474 4.813 4.340 -0.001 0.000 0.266 424 Q C -2.025 173.962 176.000 -0.022 0.000 1.006 424 Q CA -0.172 55.605 55.803 -0.043 0.000 0.824 424 Q CB 3.639 32.349 28.738 -0.046 0.000 1.306 424 Q HN -0.067 nan 8.270 nan 0.000 0.424 425 V N 3.693 123.607 119.914 -0.000 0.000 2.735 425 V HA 0.622 4.741 4.120 -0.001 0.000 0.310 425 V C -1.656 174.435 176.094 -0.004 0.000 1.061 425 V CA -0.137 62.153 62.300 -0.016 0.000 0.913 425 V CB 2.364 34.148 31.823 -0.065 0.000 1.005 425 V HN 0.915 nan 8.190 nan 0.000 0.428 426 Q N 4.254 124.062 119.800 0.013 0.000 2.345 426 Q HA 0.506 4.846 4.340 -0.001 0.000 0.275 426 Q C -1.683 174.367 176.000 0.083 0.000 1.063 426 Q CA -0.495 55.349 55.803 0.069 0.000 0.819 426 Q CB 3.022 31.823 28.738 0.106 0.000 1.356 426 Q HN 0.693 nan 8.270 nan 0.000 0.418 427 F N 0.873 120.907 119.950 0.139 0.000 2.418 427 F HA 0.114 4.641 4.527 -0.001 0.000 0.341 427 F C 1.030 176.984 175.800 0.257 0.000 1.120 427 F CA -0.203 57.906 58.000 0.181 0.000 1.232 427 F CB 0.582 39.630 39.000 0.079 0.000 1.175 427 F HN 0.444 nan 8.300 nan 0.000 0.569 428 H N 4.412 123.782 119.070 0.500 0.000 2.964 428 H HA 0.082 4.638 4.556 -0.001 0.000 0.328 428 H C -2.163 173.306 175.328 0.236 0.000 1.030 428 H CA -1.352 54.921 56.048 0.375 0.000 1.445 428 H CB 0.876 30.872 29.762 0.390 0.000 1.449 428 H HN 0.229 nan 8.280 nan 0.000 0.581 429 P HA 0.004 nan 4.420 nan 0.000 0.271 429 P C -0.399 177.035 177.300 0.223 0.000 1.216 429 P CA -0.088 63.098 63.100 0.142 0.000 0.776 429 P CB 1.031 32.743 31.700 0.021 0.000 0.881 430 V N 0.000 119.994 119.914 0.133 0.000 2.409 430 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 430 V CA 0.000 62.363 62.300 0.106 0.000 1.235 430 V CB 0.000 31.874 31.823 0.085 0.000 1.184 430 V HN 0.000 nan 8.190 nan 0.000 0.556