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 2dbt_1_A DATA FIRST_RESID 90 DATA SEQUENCE GFVVSEAQFN QMFPNRNAFY TYKGLTDALS AYPAFAKTGS DEVKKREAAA DATA SEQUENCE FLANVSHETG GLFYIKEVNE ANYPHYcDTT QSYGcPAGQA AYYGRGPIQL DATA SEQUENCE SWNFNYKAAG DALGINLLAN PYLVEQDPAV AWKTGLWYWN SQNGPGTMTP DATA SEQUENCE HNAIVNNAGF GETIRSINGA LEcNGGNPAQ VQSRINKFTQ FTQILGTTTG DATA SEQUENCE PNLSc 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 90 G HA2 0.000 nan 3.960 nan 0.000 0.244 90 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 90 G C 0.000 175.003 174.900 0.172 0.000 0.946 90 G CA 0.000 45.160 45.100 0.099 0.000 0.502 91 F N 3.325 123.279 119.950 0.005 0.000 2.480 91 F HA -0.029 4.498 4.527 0.000 0.000 0.409 91 F C 1.954 177.782 175.800 0.047 0.000 0.979 91 F CA 0.522 58.533 58.000 0.019 0.000 1.184 91 F CB 0.859 39.864 39.000 0.008 0.000 0.925 91 F HN 0.658 nan 8.300 nan 0.000 0.543 92 V N 4.282 124.117 119.914 -0.132 0.000 3.026 92 V HA -0.101 4.019 4.120 0.000 0.000 0.265 92 V C 0.625 176.479 176.094 -0.399 0.000 1.121 92 V CA 0.925 63.085 62.300 -0.233 0.000 1.142 92 V CB -1.456 30.270 31.823 -0.162 0.000 0.730 92 V HN 0.378 nan 8.190 nan 0.000 0.503 93 V N 2.808 122.211 119.914 -0.851 0.000 2.333 93 V HA 0.446 4.566 4.120 0.000 0.000 0.274 93 V C 0.756 176.773 176.094 -0.129 0.000 1.028 93 V CA 0.246 62.239 62.300 -0.511 0.000 0.851 93 V CB 0.652 32.131 31.823 -0.575 0.000 1.000 93 V HN 0.637 nan 8.190 nan 0.000 0.456 94 S N 2.733 118.381 115.700 -0.087 0.000 2.593 94 S HA 0.152 4.622 4.470 0.000 0.000 0.269 94 S C 1.090 175.500 174.600 -0.317 0.000 1.334 94 S CA 0.060 58.211 58.200 -0.082 0.000 1.015 94 S CB 1.178 64.333 63.200 -0.075 0.000 0.912 94 S HN 0.802 nan 8.310 nan 0.000 0.541 95 E N 1.649 121.451 120.200 -0.662 0.000 2.058 95 E HA -0.187 4.163 4.350 0.000 0.000 0.194 95 E C 2.278 178.696 176.600 -0.304 0.000 0.997 95 E CA 1.337 57.147 56.400 -0.982 0.000 0.801 95 E CB -0.671 28.584 29.700 -0.741 0.000 0.746 95 E HN 0.865 nan 8.360 nan 0.000 0.450 96 A N 0.756 123.466 122.820 -0.183 0.000 1.903 96 A HA -0.343 3.977 4.320 0.000 0.000 0.219 96 A C 2.076 179.614 177.584 -0.078 0.000 1.191 96 A CA 2.159 54.142 52.037 -0.091 0.000 0.638 96 A CB -0.732 18.224 19.000 -0.072 0.000 0.823 96 A HN 0.387 nan 8.150 nan 0.000 0.451 97 Q N -2.108 117.639 119.800 -0.088 0.000 2.016 97 Q HA -0.126 4.214 4.340 0.000 0.000 0.200 97 Q C 1.979 177.945 176.000 -0.057 0.000 0.978 97 Q CA 1.506 57.257 55.803 -0.087 0.000 0.833 97 Q CB -0.347 28.336 28.738 -0.091 0.000 0.895 97 Q HN 0.715 nan 8.270 nan 0.000 0.427 98 F N 2.339 122.210 119.950 -0.132 0.000 2.063 98 F HA -0.316 4.211 4.527 0.000 0.000 0.298 98 F C 1.835 177.693 175.800 0.097 0.000 1.109 98 F CA 1.642 59.661 58.000 0.032 0.000 1.212 98 F CB -0.325 38.714 39.000 0.066 0.000 0.973 98 F HN 0.067 nan 8.300 nan 0.000 0.480 99 N N 0.320 119.033 118.700 0.021 0.000 2.104 99 N HA -0.218 4.522 4.740 0.000 0.000 0.190 99 N C 1.987 177.440 175.510 -0.094 0.000 1.024 99 N CA 1.402 54.432 53.050 -0.033 0.000 0.853 99 N CB -0.651 37.858 38.487 0.036 0.000 1.008 99 N HN 0.544 nan 8.380 nan 0.000 0.424 100 Q N 0.236 119.966 119.800 -0.116 0.000 2.096 100 Q HA -0.077 4.263 4.340 0.000 0.000 0.204 100 Q C 2.009 177.863 176.000 -0.242 0.000 0.982 100 Q CA 1.283 57.002 55.803 -0.139 0.000 0.850 100 Q CB 0.006 28.667 28.738 -0.128 0.000 0.901 100 Q HN 0.419 nan 8.270 nan 0.000 0.422 101 M N -1.080 118.255 119.600 -0.443 0.000 2.229 101 M HA -0.106 4.375 4.480 0.000 0.000 0.264 101 M C -0.017 175.784 176.300 -0.832 0.000 1.063 101 M CA 1.133 55.899 55.300 -0.890 0.000 1.114 101 M CB 0.262 31.867 32.600 -1.659 0.000 1.387 101 M HN -0.002 nan 8.290 nan 0.000 0.420 102 F N -0.384 119.373 119.950 -0.321 0.000 2.531 102 F HA 0.332 4.859 4.527 0.000 0.000 0.333 102 F C -2.059 173.666 175.800 -0.124 0.000 1.292 102 F CA -2.013 55.855 58.000 -0.220 0.000 1.184 102 F CB 0.355 39.114 39.000 -0.402 0.000 1.426 102 F HN -0.112 nan 8.300 nan 0.000 0.559 103 P HA 0.100 nan 4.420 nan 0.000 0.249 103 P C 0.109 177.476 177.300 0.111 0.000 1.229 103 P CA 0.745 63.881 63.100 0.059 0.000 0.788 103 P CB 0.295 32.008 31.700 0.020 0.000 1.072 104 N N -0.853 117.948 118.700 0.168 0.000 2.241 104 N HA 0.087 4.827 4.740 0.000 0.000 0.238 104 N C -0.276 175.436 175.510 0.336 0.000 1.244 104 N CA -0.419 52.771 53.050 0.235 0.000 0.880 104 N CB 0.283 38.880 38.487 0.184 0.000 1.179 104 N HN 0.085 nan 8.380 nan 0.000 0.513 105 R N 0.468 121.123 120.500 0.258 0.000 2.442 105 R HA 0.171 4.511 4.340 0.000 0.000 0.291 105 R C 0.086 176.497 176.300 0.185 0.000 1.069 105 R CA -0.605 55.637 56.100 0.236 0.000 1.022 105 R CB 0.322 30.739 30.300 0.196 0.000 0.976 105 R HN 0.037 nan 8.270 nan 0.000 0.443 106 N N 1.980 120.744 118.700 0.107 0.000 2.232 106 N HA -0.169 4.571 4.740 0.000 0.000 0.251 106 N C 0.689 176.298 175.510 0.164 0.000 1.242 106 N CA 0.819 53.883 53.050 0.024 0.000 0.837 106 N CB 0.830 39.302 38.487 -0.025 0.000 1.079 106 N HN 0.806 nan 8.380 nan 0.000 0.461 107 A N 4.376 127.254 122.820 0.096 0.000 2.172 107 A HA -0.138 4.182 4.320 0.000 0.000 0.216 107 A C 1.781 179.439 177.584 0.124 0.000 1.154 107 A CA 0.496 52.607 52.037 0.124 0.000 0.701 107 A CB -0.600 18.448 19.000 0.079 0.000 0.789 107 A HN 0.790 nan 8.150 nan 0.000 0.465 108 F N -0.199 119.692 119.950 -0.099 0.000 2.126 108 F HA -0.120 4.408 4.527 0.000 0.000 0.299 108 F C 0.235 175.918 175.800 -0.194 0.000 1.096 108 F CA 0.920 58.777 58.000 -0.238 0.000 1.255 108 F CB -0.208 38.490 39.000 -0.505 0.000 0.997 108 F HN 0.264 nan 8.300 nan 0.000 0.479 109 Y N 1.616 122.012 120.300 0.161 0.000 2.504 109 Y HA 0.302 4.852 4.550 0.000 0.000 0.351 109 Y C 0.474 176.604 175.900 0.382 0.000 0.988 109 Y CA -0.847 57.373 58.100 0.199 0.000 1.239 109 Y CB -0.172 38.414 38.460 0.211 0.000 1.128 109 Y HN -0.088 nan 8.280 nan 0.000 0.525 110 T N -1.042 113.814 114.554 0.504 0.000 2.888 110 T HA 0.138 4.488 4.350 0.000 0.000 0.284 110 T C 0.663 175.445 174.700 0.137 0.000 1.017 110 T CA -0.763 61.549 62.100 0.354 0.000 1.022 110 T CB 1.130 70.100 68.868 0.170 0.000 1.013 110 T HN 0.556 nan 8.240 nan 0.000 0.465 111 Y N 2.024 122.217 120.300 -0.178 0.000 2.139 111 Y HA -0.191 4.359 4.550 0.000 0.000 0.282 111 Y C 2.387 178.029 175.900 -0.431 0.000 1.179 111 Y CA 1.985 59.687 58.100 -0.663 0.000 1.161 111 Y CB -0.152 38.105 38.460 -0.339 0.000 0.970 111 Y HN 0.763 nan 8.280 nan 0.000 0.511 112 K N -0.440 119.803 120.400 -0.262 0.000 2.097 112 K HA -0.105 4.215 4.320 0.000 0.000 0.205 112 K C 2.338 178.735 176.600 -0.339 0.000 1.050 112 K CA 1.070 57.163 56.287 -0.323 0.000 0.938 112 K CB -0.687 31.739 32.500 -0.123 0.000 0.718 112 K HN 0.485 nan 8.250 nan 0.000 0.442 113 G N 2.133 110.806 108.800 -0.211 0.000 2.491 113 G HA2 -0.299 3.661 3.960 0.000 0.000 0.218 113 G HA3 -0.299 3.661 3.960 0.000 0.000 0.218 113 G C 1.409 175.951 174.900 -0.596 0.000 1.180 113 G CA 1.052 46.070 45.100 -0.137 0.000 0.774 113 G HN 0.310 nan 8.290 nan 0.000 0.562 114 L N 1.534 122.014 121.223 -1.238 0.000 1.970 114 L HA -0.093 4.248 4.340 0.000 0.000 0.212 114 L C 3.279 179.596 176.870 -0.920 0.000 1.071 114 L CA 3.177 57.081 54.840 -1.559 0.000 0.751 114 L CB -1.319 39.744 42.059 -1.661 0.000 0.889 114 L HN 0.421 nan 8.230 nan 0.000 0.432 115 T N -3.506 110.529 114.554 -0.864 0.000 2.699 115 T HA -0.220 4.130 4.350 0.000 0.000 0.268 115 T C 1.674 176.103 174.700 -0.450 0.000 1.036 115 T CA 1.443 63.131 62.100 -0.687 0.000 1.147 115 T CB -0.899 67.573 68.868 -0.660 0.000 0.862 115 T HN 0.355 nan 8.240 nan 0.000 0.446 116 D N 2.289 122.467 120.400 -0.370 0.000 2.123 116 D HA -0.004 4.637 4.640 0.000 0.000 0.196 116 D C 2.387 178.568 176.300 -0.199 0.000 0.992 116 D CA 1.550 55.410 54.000 -0.232 0.000 0.833 116 D CB -0.736 39.962 40.800 -0.170 0.000 0.954 116 D HN 0.624 nan 8.370 nan 0.000 0.455 117 A N 0.270 122.954 122.820 -0.228 0.000 2.119 117 A HA -0.033 4.287 4.320 0.000 0.000 0.217 117 A C 2.271 179.760 177.584 -0.158 0.000 1.153 117 A CA 0.363 52.319 52.037 -0.136 0.000 0.692 117 A CB -0.587 18.385 19.000 -0.047 0.000 0.799 117 A HN 0.211 nan 8.150 nan 0.000 0.458 118 L N -0.280 120.788 121.223 -0.258 0.000 2.081 118 L HA -0.261 4.079 4.340 0.000 0.000 0.212 118 L C 2.785 179.603 176.870 -0.087 0.000 1.080 118 L CA 1.413 56.132 54.840 -0.201 0.000 0.754 118 L CB -0.842 41.041 42.059 -0.293 0.000 0.893 118 L HN 0.367 nan 8.230 nan 0.000 0.433 119 S N 0.440 116.078 115.700 -0.103 0.000 2.412 119 S HA -0.395 4.075 4.470 0.000 0.000 0.246 119 S C 2.200 176.741 174.600 -0.100 0.000 1.073 119 S CA 1.843 59.992 58.200 -0.085 0.000 1.186 119 S CB -0.754 62.392 63.200 -0.089 0.000 1.084 119 S HN 0.582 nan 8.310 nan 0.000 0.434 120 A N -0.130 122.616 122.820 -0.122 0.000 1.997 120 A HA -0.123 4.197 4.320 0.000 0.000 0.221 120 A C 0.633 177.876 177.584 -0.568 0.000 1.172 120 A CA 1.503 53.371 52.037 -0.283 0.000 0.645 120 A CB -0.478 18.416 19.000 -0.177 0.000 0.813 120 A HN 0.610 nan 8.150 nan 0.000 0.454 121 Y N -1.919 118.357 120.300 -0.039 0.000 2.592 121 Y HA 0.345 4.895 4.550 0.000 0.000 0.354 121 Y C -2.126 173.784 175.900 0.018 0.000 1.063 121 Y CA -1.920 56.167 58.100 -0.022 0.000 1.205 121 Y CB 1.150 39.582 38.460 -0.047 0.000 1.106 121 Y HN 0.121 nan 8.280 nan 0.000 0.649 122 P HA -0.106 nan 4.420 nan 0.000 0.230 122 P C 1.286 178.651 177.300 0.108 0.000 1.158 122 P CA 1.189 64.330 63.100 0.069 0.000 0.769 122 P CB 0.458 32.170 31.700 0.020 0.000 0.807 123 A N -0.892 122.003 122.820 0.125 0.000 2.021 123 A HA -0.012 4.308 4.320 0.000 0.000 0.216 123 A C 0.851 178.581 177.584 0.242 0.000 1.163 123 A CA -0.103 52.020 52.037 0.145 0.000 0.676 123 A CB -1.299 17.756 19.000 0.093 0.000 0.818 123 A HN 0.203 nan 8.150 nan 0.000 0.453 124 F N 0.966 120.973 119.950 0.095 0.000 2.578 124 F HA 0.343 4.870 4.527 0.000 0.000 0.381 124 F C 1.107 177.006 175.800 0.165 0.000 1.069 124 F CA -0.126 57.971 58.000 0.162 0.000 1.231 124 F CB 0.234 39.249 39.000 0.025 0.000 1.086 124 F HN 0.538 nan 8.300 nan 0.000 0.564 125 A N 4.134 126.552 122.820 -0.670 0.000 2.799 125 A HA -0.272 4.048 4.320 0.000 0.000 0.287 125 A C 1.078 178.618 177.584 -0.075 0.000 1.484 125 A CA 1.513 53.291 52.037 -0.431 0.000 0.813 125 A CB -1.785 16.925 19.000 -0.484 0.000 1.009 125 A HN 0.741 nan 8.150 nan 0.000 0.545 126 K N -1.445 118.960 120.400 0.009 0.000 2.558 126 K HA 0.134 4.454 4.320 0.000 0.000 0.215 126 K C 0.090 176.733 176.600 0.073 0.000 1.298 126 K CA 0.803 57.125 56.287 0.058 0.000 1.008 126 K CB 0.585 33.132 32.500 0.079 0.000 1.073 126 K HN 0.470 nan 8.250 nan 0.000 0.606 127 T N 0.959 115.570 114.554 0.095 0.000 2.875 127 T HA 0.570 4.920 4.350 0.000 0.000 0.284 127 T C 0.285 175.010 174.700 0.043 0.000 0.995 127 T CA 0.334 62.487 62.100 0.089 0.000 1.060 127 T CB 1.629 70.581 68.868 0.141 0.000 0.967 127 T HN 0.462 nan 8.240 nan 0.000 0.476 128 G N 2.475 111.296 108.800 0.035 0.000 2.796 128 G HA2 -0.106 3.855 3.960 0.000 0.000 0.571 128 G HA3 -0.106 3.855 3.960 0.000 0.000 0.571 128 G C 0.123 175.037 174.900 0.023 0.000 1.370 128 G CA -0.508 44.606 45.100 0.024 0.000 0.856 128 G HN 1.312 nan 8.290 nan 0.000 0.538 129 S N -0.822 114.890 115.700 0.020 0.000 2.598 129 S HA 0.267 4.737 4.470 0.000 0.000 0.256 129 S C 1.115 175.725 174.600 0.016 0.000 1.350 129 S CA 1.175 59.386 58.200 0.017 0.000 0.984 129 S CB 0.822 64.031 63.200 0.016 0.000 0.930 129 S HN 0.832 nan 8.310 nan 0.000 0.577 130 D N 0.262 120.669 120.400 0.011 0.000 2.123 130 D HA -0.116 4.524 4.640 0.000 0.000 0.196 130 D C 1.972 178.275 176.300 0.006 0.000 0.992 130 D CA 1.707 55.711 54.000 0.006 0.000 0.833 130 D CB -0.082 40.719 40.800 0.002 0.000 0.954 130 D HN 0.739 nan 8.370 nan 0.000 0.455 131 E N -0.372 119.834 120.200 0.010 0.000 2.051 131 E HA -0.149 4.201 4.350 0.000 0.000 0.192 131 E C 2.097 178.716 176.600 0.032 0.000 0.991 131 E CA 0.743 57.152 56.400 0.015 0.000 0.799 131 E CB 0.129 29.838 29.700 0.014 0.000 0.748 131 E HN 0.117 nan 8.360 nan 0.000 0.449 132 V N 1.367 121.302 119.914 0.035 0.000 2.427 132 V HA -0.235 3.885 4.120 0.000 0.000 0.248 132 V C 2.245 178.364 176.094 0.042 0.000 1.051 132 V CA 1.598 63.927 62.300 0.049 0.000 1.048 132 V CB -0.340 31.504 31.823 0.036 0.000 0.666 132 V HN 0.211 nan 8.190 nan 0.000 0.456 133 K N 0.015 120.426 120.400 0.018 0.000 2.032 133 K HA -0.219 4.101 4.320 0.000 0.000 0.209 133 K C 2.276 178.868 176.600 -0.012 0.000 1.048 133 K CA 1.604 57.886 56.287 -0.007 0.000 0.927 133 K CB -0.200 32.297 32.500 -0.004 0.000 0.712 133 K HN 0.388 nan 8.250 nan 0.000 0.441 134 K N 0.418 120.820 120.400 0.002 0.000 2.057 134 K HA -0.131 4.189 4.320 0.000 0.000 0.206 134 K C 2.189 178.841 176.600 0.087 0.000 1.050 134 K CA 0.998 57.288 56.287 0.006 0.000 0.935 134 K CB -0.057 32.437 32.500 -0.009 0.000 0.715 134 K HN 0.064 nan 8.250 nan 0.000 0.439 135 R N 1.449 122.024 120.500 0.125 0.000 2.083 135 R HA -0.222 4.118 4.340 0.000 0.000 0.237 135 R C 2.188 178.685 176.300 0.328 0.000 1.137 135 R CA 2.034 58.288 56.100 0.256 0.000 0.951 135 R CB -0.082 30.362 30.300 0.241 0.000 0.851 135 R HN 0.254 nan 8.270 nan 0.000 0.434 136 E N -0.231 120.093 120.200 0.207 0.000 2.051 136 E HA -0.200 4.151 4.350 0.000 0.000 0.192 136 E C 1.841 178.552 176.600 0.185 0.000 0.991 136 E CA 1.247 57.784 56.400 0.229 0.000 0.799 136 E CB -0.180 29.586 29.700 0.111 0.000 0.748 136 E HN 0.463 nan 8.360 nan 0.000 0.449 137 A N 1.443 124.309 122.820 0.076 0.000 1.873 137 A HA -0.216 4.104 4.320 0.000 0.000 0.218 137 A C 2.474 180.281 177.584 0.372 0.000 1.193 137 A CA 2.360 54.517 52.037 0.200 0.000 0.629 137 A CB -1.135 17.912 19.000 0.078 0.000 0.826 137 A HN 0.465 nan 8.150 nan 0.000 0.447 138 A N -0.252 122.777 122.820 0.348 0.000 1.883 138 A HA 0.090 4.410 4.320 0.000 0.000 0.217 138 A C 2.564 180.496 177.584 0.580 0.000 1.186 138 A CA 2.542 54.875 52.037 0.494 0.000 0.624 138 A CB -1.218 18.060 19.000 0.464 0.000 0.822 138 A HN 1.238 nan 8.150 nan 0.000 0.444 139 A N -1.212 121.912 122.820 0.507 0.000 1.908 139 A HA -0.085 4.235 4.320 0.000 0.000 0.218 139 A C 2.066 179.849 177.584 0.332 0.000 1.181 139 A CA 1.826 54.081 52.037 0.363 0.000 0.627 139 A CB -0.727 18.503 19.000 0.385 0.000 0.818 139 A HN 0.785 nan 8.150 nan 0.000 0.445 140 F N 0.543 120.386 119.950 -0.179 0.000 2.060 140 F HA -0.097 4.430 4.527 0.000 0.000 0.295 140 F C 1.906 177.753 175.800 0.078 0.000 1.120 140 F CA 1.820 59.448 58.000 -0.620 0.000 1.205 140 F CB -0.526 38.028 39.000 -0.744 0.000 0.986 140 F HN 0.129 nan 8.300 nan 0.000 0.470 141 L N 0.328 121.696 121.223 0.241 0.000 2.042 141 L HA -0.205 4.135 4.340 0.000 0.000 0.210 141 L C 2.830 180.052 176.870 0.585 0.000 1.076 141 L CA 1.206 56.317 54.840 0.452 0.000 0.749 141 L CB -1.372 41.130 42.059 0.737 0.000 0.893 141 L HN 0.308 nan 8.230 nan 0.000 0.432 142 A N 0.236 123.331 122.820 0.459 0.000 1.883 142 A HA -0.250 4.070 4.320 0.000 0.000 0.217 142 A C 2.165 179.835 177.584 0.144 0.000 1.186 142 A CA 2.109 54.151 52.037 0.009 0.000 0.624 142 A CB -0.672 18.322 19.000 -0.010 0.000 0.822 142 A HN 0.455 nan 8.150 nan 0.000 0.444 143 N N 0.019 118.849 118.700 0.217 0.000 2.120 143 N HA -0.128 4.612 4.740 0.000 0.000 0.188 143 N C 1.833 177.420 175.510 0.128 0.000 1.024 143 N CA 1.626 54.786 53.050 0.184 0.000 0.852 143 N CB -0.451 38.175 38.487 0.232 0.000 1.003 143 N HN 0.255 nan 8.380 nan 0.000 0.424 144 V N 0.897 120.816 119.914 0.007 0.000 2.252 144 V HA -0.250 3.870 4.120 0.000 0.000 0.249 144 V C 2.591 178.778 176.094 0.155 0.000 1.056 144 V CA 1.996 64.281 62.300 -0.026 0.000 1.022 144 V CB -0.860 30.857 31.823 -0.177 0.000 0.641 144 V HN 0.350 nan 8.190 nan 0.000 0.445 145 S N -0.989 114.930 115.700 0.364 0.000 2.365 145 S HA -0.339 4.131 4.470 0.000 0.000 0.225 145 S C 2.061 176.798 174.600 0.229 0.000 1.039 145 S CA 2.406 60.859 58.200 0.421 0.000 1.033 145 S CB -0.474 62.926 63.200 0.334 0.000 0.887 145 S HN 0.858 nan 8.310 nan 0.000 0.447 146 H N 0.710 119.839 119.070 0.099 0.000 2.353 146 H HA 0.030 4.586 4.556 0.000 0.000 0.300 146 H C 2.132 177.502 175.328 0.071 0.000 1.090 146 H CA 1.941 58.031 56.048 0.070 0.000 1.327 146 H CB -0.157 29.640 29.762 0.059 0.000 1.383 146 H HN 0.325 nan 8.280 nan 0.000 0.508 147 E N -0.362 119.934 120.200 0.159 0.000 2.204 147 E HA -0.102 4.248 4.350 0.000 0.000 0.195 147 E C 1.503 178.120 176.600 0.027 0.000 0.990 147 E CA 1.690 58.139 56.400 0.081 0.000 0.821 147 E CB -0.125 29.618 29.700 0.072 0.000 0.750 147 E HN 0.745 nan 8.360 nan 0.000 0.477 148 T N -3.640 110.952 114.554 0.064 0.000 3.231 148 T HA 0.410 4.760 4.350 0.000 0.000 0.292 148 T C 0.907 175.768 174.700 0.268 0.000 1.001 148 T CA 0.138 62.318 62.100 0.132 0.000 0.920 148 T CB 0.497 69.387 68.868 0.036 0.000 1.140 148 T HN 0.145 nan 8.240 nan 0.000 0.525 149 G N 1.173 110.087 108.800 0.191 0.000 2.363 149 G HA2 0.213 4.173 3.960 0.000 0.000 0.286 149 G HA3 0.213 4.173 3.960 0.000 0.000 0.286 149 G C 1.092 176.161 174.900 0.281 0.000 0.975 149 G CA 0.074 45.315 45.100 0.235 0.000 1.309 149 G HN 1.798 nan 8.290 nan 0.000 0.491 150 G N -0.082 108.882 108.800 0.274 0.000 2.283 150 G HA2 -0.092 3.868 3.960 0.000 0.000 0.280 150 G HA3 -0.092 3.868 3.960 0.000 0.000 0.280 150 G C 0.911 176.092 174.900 0.468 0.000 1.029 150 G CA 0.469 45.806 45.100 0.394 0.000 0.840 150 G HN 2.064 nan 8.290 nan 0.000 0.505 151 L N -3.700 117.663 121.223 0.235 0.000 4.040 151 L HA -0.270 4.070 4.340 0.000 0.000 0.410 151 L C 1.668 178.637 176.870 0.166 0.000 1.187 151 L CA 0.968 55.743 54.840 -0.108 0.000 0.956 151 L CB -1.726 40.040 42.059 -0.488 0.000 2.022 151 L HN 0.425 nan 8.230 nan 0.000 0.897 152 F N -0.203 119.801 119.950 0.090 0.000 2.234 152 F HA 0.015 4.542 4.527 0.000 0.000 0.296 152 F C 1.162 176.886 175.800 -0.128 0.000 1.089 152 F CA 1.018 58.987 58.000 -0.050 0.000 1.343 152 F CB 0.214 39.098 39.000 -0.192 0.000 1.040 152 F HN -0.013 nan 8.300 nan 0.000 0.498 153 Y N -0.306 120.135 120.300 0.234 0.000 2.387 153 Y HA 0.352 4.902 4.550 0.000 0.000 0.336 153 Y C 0.864 176.863 175.900 0.165 0.000 1.067 153 Y CA -0.784 57.396 58.100 0.133 0.000 1.114 153 Y CB 1.254 39.807 38.460 0.156 0.000 1.208 153 Y HN -0.195 nan 8.280 nan 0.000 0.458 154 I N 0.912 121.569 120.570 0.145 0.000 2.681 154 I HA 0.013 4.183 4.170 0.000 0.000 0.247 154 I C 0.269 176.378 176.117 -0.014 0.000 1.091 154 I CA 0.257 61.508 61.300 -0.082 0.000 1.442 154 I CB 0.030 37.683 38.000 -0.577 0.000 1.219 154 I HN 0.402 nan 8.210 nan 0.000 0.451 155 K N 2.576 122.990 120.400 0.024 0.000 2.110 155 K HA 0.286 4.606 4.320 0.000 0.000 0.263 155 K C -0.247 176.415 176.600 0.104 0.000 0.975 155 K CA -0.541 55.801 56.287 0.092 0.000 0.895 155 K CB 1.539 34.110 32.500 0.117 0.000 1.060 155 K HN 0.076 nan 8.250 nan 0.000 0.448 156 E N 1.824 122.081 120.200 0.095 0.000 2.502 156 E HA -0.091 4.259 4.350 0.000 0.000 0.261 156 E C 0.352 177.002 176.600 0.083 0.000 0.974 156 E CA -0.259 56.184 56.400 0.072 0.000 0.936 156 E CB 0.726 30.478 29.700 0.087 0.000 0.926 156 E HN 0.445 nan 8.360 nan 0.000 0.459 157 V N 3.841 123.715 119.914 -0.067 0.000 2.270 157 V HA -0.212 3.908 4.120 0.000 0.000 0.245 157 V C 1.308 177.341 176.094 -0.102 0.000 1.043 157 V CA 1.747 63.968 62.300 -0.132 0.000 1.014 157 V CB -0.630 30.997 31.823 -0.327 0.000 0.645 157 V HN 0.740 nan 8.190 nan 0.000 0.447 158 N N 1.004 119.665 118.700 -0.065 0.000 2.498 158 N HA -0.017 4.723 4.740 0.000 0.000 0.277 158 N C 1.080 176.437 175.510 -0.254 0.000 1.208 158 N CA 0.263 53.248 53.050 -0.107 0.000 1.029 158 N CB 0.222 38.687 38.487 -0.037 0.000 1.403 158 N HN 0.447 nan 8.380 nan 0.000 0.500 159 E N 1.492 121.356 120.200 -0.560 0.000 2.273 159 E HA -0.230 4.120 4.350 0.000 0.000 0.198 159 E C 1.474 177.685 176.600 -0.649 0.000 1.002 159 E CA 1.164 56.862 56.400 -1.169 0.000 0.828 159 E CB 0.025 29.186 29.700 -0.899 0.000 0.747 159 E HN 0.692 nan 8.360 nan 0.000 0.491 160 A N 2.338 124.968 122.820 -0.316 0.000 1.978 160 A HA -0.208 4.112 4.320 0.000 0.000 0.220 160 A C 1.726 179.222 177.584 -0.146 0.000 1.170 160 A CA 1.598 53.529 52.037 -0.176 0.000 0.636 160 A CB -0.600 18.349 19.000 -0.086 0.000 0.810 160 A HN 0.479 nan 8.150 nan 0.000 0.448 161 N N -2.531 116.124 118.700 -0.075 0.000 2.214 161 N HA 0.025 4.765 4.740 0.000 0.000 0.214 161 N C 0.679 176.147 175.510 -0.070 0.000 1.132 161 N CA -0.224 52.792 53.050 -0.057 0.000 0.856 161 N CB -0.020 38.559 38.487 0.153 0.000 1.020 161 N HN 0.265 nan 8.380 nan 0.000 0.509 162 Y N 2.092 122.307 120.300 -0.142 0.000 2.102 162 Y HA -0.067 4.483 4.550 0.000 0.000 0.280 162 Y C -0.492 175.313 175.900 -0.158 0.000 1.178 162 Y CA 0.568 58.669 58.100 0.001 0.000 1.146 162 Y CB -1.807 36.607 38.460 -0.076 0.000 0.968 162 Y HN 0.189 nan 8.280 nan 0.000 0.504 163 P HA -0.062 nan 4.420 nan 0.000 0.250 163 P C 0.268 177.385 177.300 -0.306 0.000 1.239 163 P CA 1.398 64.326 63.100 -0.286 0.000 0.756 163 P CB -0.190 31.307 31.700 -0.338 0.000 1.013 164 H N -3.182 115.696 119.070 -0.320 0.000 2.674 164 H HA 0.262 4.818 4.556 0.000 0.000 0.274 164 H C -0.035 174.787 175.328 -0.844 0.000 1.121 164 H CA -0.215 55.542 56.048 -0.485 0.000 1.132 164 H CB -0.075 29.395 29.762 -0.487 0.000 1.606 164 H HN 0.242 nan 8.280 nan 0.000 0.558 165 Y N -0.305 119.751 120.300 -0.408 0.000 2.720 165 Y HA 0.221 4.772 4.550 0.000 0.000 0.268 165 Y C 0.506 176.237 175.900 -0.282 0.000 1.142 165 Y CA -0.759 56.717 58.100 -1.040 0.000 1.193 165 Y CB 0.495 38.386 38.460 -0.949 0.000 1.176 165 Y HN 0.137 nan 8.280 nan 0.000 0.542 166 c N 1.727 120.413 118.600 0.144 0.000 2.317 166 c HA 0.386 4.956 4.570 0.000 0.000 0.306 166 c C -0.194 174.071 174.090 0.292 0.000 1.087 166 c CA -0.896 55.564 56.329 0.218 0.000 1.529 166 c CB -1.238 41.384 42.510 0.186 0.000 1.880 166 c HN 0.413 nan 8.230 nan 0.000 0.417 167 D N 3.595 124.214 120.400 0.366 0.000 2.344 167 D HA 0.113 4.753 4.640 0.000 0.000 0.253 167 D C 1.415 177.787 176.300 0.120 0.000 1.255 167 D CA 0.196 54.378 54.000 0.303 0.000 0.894 167 D CB 1.244 42.292 40.800 0.414 0.000 1.067 167 D HN 0.737 nan 8.370 nan 0.000 0.492 168 T N -0.637 113.968 114.554 0.085 0.000 3.129 168 T HA -0.066 4.284 4.350 0.000 0.000 0.251 168 T C 1.543 176.231 174.700 -0.019 0.000 1.117 168 T CA 0.610 62.722 62.100 0.020 0.000 1.034 168 T CB -0.296 68.595 68.868 0.039 0.000 0.968 168 T HN 0.374 nan 8.240 nan 0.000 0.526 169 T N -1.337 113.209 114.554 -0.014 0.000 3.100 169 T HA 0.103 4.453 4.350 0.000 0.000 0.253 169 T C 0.723 175.364 174.700 -0.099 0.000 1.118 169 T CA -0.210 61.865 62.100 -0.041 0.000 1.058 169 T CB -0.177 68.677 68.868 -0.024 0.000 0.953 169 T HN 0.173 nan 8.240 nan 0.000 0.515 170 Q N 2.306 122.002 119.800 -0.173 0.000 2.304 170 Q HA 0.285 4.626 4.340 0.000 0.000 0.260 170 Q C 1.600 177.330 176.000 -0.450 0.000 0.965 170 Q CA 0.269 55.833 55.803 -0.398 0.000 0.898 170 Q CB 1.638 29.939 28.738 -0.729 0.000 1.196 170 Q HN 0.552 nan 8.270 nan 0.000 0.402 171 S N 2.372 117.883 115.700 -0.316 0.000 2.387 171 S HA -0.247 4.224 4.470 0.000 0.000 0.230 171 S C 1.485 176.024 174.600 -0.102 0.000 1.035 171 S CA 1.925 60.048 58.200 -0.128 0.000 1.014 171 S CB -0.612 62.598 63.200 0.017 0.000 0.836 171 S HN 0.716 nan 8.310 nan 0.000 0.466 172 Y N 1.254 121.574 120.300 0.033 0.000 2.546 172 Y HA 0.530 5.080 4.550 0.000 0.000 0.287 172 Y C 1.558 177.472 175.900 0.023 0.000 1.158 172 Y CA -0.902 57.214 58.100 0.027 0.000 1.307 172 Y CB -1.265 37.209 38.460 0.024 0.000 1.036 172 Y HN 0.454 nan 8.280 nan 0.000 0.532 173 G N 0.455 109.148 108.800 -0.179 0.000 2.578 173 G HA2 -0.319 3.642 3.960 0.000 0.000 0.275 173 G HA3 -0.319 3.642 3.960 0.000 0.000 0.275 173 G C -0.501 174.409 174.900 0.016 0.000 1.271 173 G CA -0.004 45.060 45.100 -0.060 0.000 0.941 173 G HN 0.592 nan 8.290 nan 0.000 0.564 174 c N 2.093 120.740 118.600 0.078 0.000 3.276 174 c HA 0.462 5.032 4.570 0.000 0.000 0.226 174 c C -0.310 173.937 174.090 0.261 0.000 1.502 174 c CA -0.049 56.392 56.329 0.187 0.000 1.488 174 c CB 0.394 43.045 42.510 0.235 0.000 2.014 174 c HN 0.664 nan 8.230 nan 0.000 0.492 175 P HA -0.172 nan 4.420 nan 0.000 0.216 175 P C 1.360 178.743 177.300 0.139 0.000 1.150 175 P CA 1.915 65.110 63.100 0.158 0.000 0.843 175 P CB 0.271 32.058 31.700 0.145 0.000 0.787 176 A N -0.910 122.011 122.820 0.168 0.000 2.238 176 A HA 0.466 4.786 4.320 0.000 0.000 0.208 176 A C 1.028 178.594 177.584 -0.030 0.000 1.177 176 A CA 0.790 52.842 52.037 0.025 0.000 0.804 176 A CB -0.678 18.267 19.000 -0.091 0.000 0.823 176 A HN 0.415 nan 8.150 nan 0.000 0.482 177 G N -1.339 107.482 108.800 0.036 0.000 2.435 177 G HA2 0.172 4.132 3.960 0.000 0.000 0.603 177 G HA3 0.172 4.132 3.960 0.000 0.000 0.603 177 G C -0.051 174.895 174.900 0.075 0.000 1.496 177 G CA 0.168 45.287 45.100 0.031 0.000 0.896 177 G HN 0.325 nan 8.290 nan 0.000 0.657 178 Q N 0.497 120.350 119.800 0.089 0.000 2.197 178 Q HA 0.155 4.495 4.340 0.000 0.000 0.207 178 Q C 1.850 177.906 176.000 0.092 0.000 0.984 178 Q CA 3.293 59.161 55.803 0.108 0.000 0.869 178 Q CB -0.042 28.742 28.738 0.077 0.000 0.906 178 Q HN 1.807 nan 8.270 nan 0.000 0.426 179 A N -1.142 121.710 122.820 0.053 0.000 2.911 179 A HA 0.724 5.045 4.320 0.000 0.000 0.304 179 A C 0.729 178.331 177.584 0.031 0.000 1.144 179 A CA 0.170 52.248 52.037 0.068 0.000 0.988 179 A CB 0.106 19.161 19.000 0.091 0.000 1.141 179 A HN 0.364 nan 8.150 nan 0.000 0.552 180 A N -1.221 121.456 122.820 -0.239 0.000 2.431 180 A HA 0.432 4.752 4.320 0.000 0.000 0.239 180 A C 0.349 177.136 177.584 -1.329 0.000 1.230 180 A CA 0.239 51.863 52.037 -0.688 0.000 0.928 180 A CB -0.051 18.515 19.000 -0.722 0.000 1.006 180 A HN 0.443 nan 8.150 nan 0.000 0.520 181 Y N 0.427 120.386 120.300 -0.568 0.000 2.756 181 Y HA 0.282 4.832 4.550 0.000 0.000 0.300 181 Y C 0.325 175.811 175.900 -0.690 0.000 1.113 181 Y CA -1.597 56.046 58.100 -0.763 0.000 1.291 181 Y CB -0.966 37.210 38.460 -0.473 0.000 1.175 181 Y HN 0.474 nan 8.280 nan 0.000 0.534 182 Y N -1.435 118.499 120.300 -0.610 0.000 2.296 182 Y HA 0.609 5.159 4.550 0.000 0.000 0.343 182 Y C 1.036 176.554 175.900 -0.637 0.000 1.292 182 Y CA -1.934 55.659 58.100 -0.845 0.000 1.490 182 Y CB 0.141 37.889 38.460 -1.186 0.000 1.359 182 Y HN 0.142 nan 8.280 nan 0.000 0.599 183 G N 1.928 110.515 108.800 -0.355 0.000 2.340 183 G HA2 0.422 4.382 3.960 0.000 0.000 0.245 183 G HA3 0.422 4.382 3.960 0.000 0.000 0.245 183 G C -0.527 174.347 174.900 -0.044 0.000 1.294 183 G CA -0.892 44.092 45.100 -0.193 0.000 0.896 183 G HN 0.717 nan 8.290 nan 0.000 0.522 184 R N 1.419 121.883 120.500 -0.061 0.000 2.795 184 R HA 0.732 5.072 4.340 0.000 0.000 0.275 184 R C 0.386 176.677 176.300 -0.015 0.000 0.981 184 R CA -0.086 55.992 56.100 -0.036 0.000 0.917 184 R CB 1.985 32.238 30.300 -0.079 0.000 1.202 184 R HN 1.218 nan 8.270 nan 0.000 0.469 185 G N 2.013 110.830 108.800 0.029 0.000 2.796 185 G HA2 -0.202 3.758 3.960 0.000 0.000 0.226 185 G HA3 -0.202 3.758 3.960 0.000 0.000 0.226 185 G C -1.747 173.208 174.900 0.092 0.000 1.381 185 G CA -0.520 44.654 45.100 0.123 0.000 0.867 185 G HN 0.471 nan 8.290 nan 0.000 0.552 186 P HA -0.044 nan 4.420 nan 0.000 0.219 186 P C 1.433 178.690 177.300 -0.072 0.000 1.146 186 P CA 1.674 64.665 63.100 -0.181 0.000 0.808 186 P CB 0.198 31.733 31.700 -0.275 0.000 0.779 187 I N -1.356 119.218 120.570 0.006 0.000 4.025 187 I HA 0.155 4.325 4.170 0.000 0.000 0.336 187 I C 0.181 176.267 176.117 -0.051 0.000 1.390 187 I CA -0.181 61.112 61.300 -0.011 0.000 1.099 187 I CB -0.487 37.541 38.000 0.047 0.000 1.049 187 I HN -0.238 nan 8.210 nan 0.000 0.394 188 Q N 0.959 120.742 119.800 -0.028 0.000 2.443 188 Q HA -0.212 4.128 4.340 0.000 0.000 0.337 188 Q C -0.043 175.906 176.000 -0.085 0.000 1.401 188 Q CA 0.452 56.228 55.803 -0.045 0.000 0.943 188 Q CB -1.725 26.993 28.738 -0.033 0.000 1.177 188 Q HN 0.423 nan 8.270 nan 0.000 0.394 189 L N 0.557 121.721 121.223 -0.098 0.000 2.540 189 L HA 0.071 4.411 4.340 0.000 0.000 0.276 189 L C -0.036 176.742 176.870 -0.154 0.000 1.212 189 L CA 1.153 55.901 54.840 -0.153 0.000 0.893 189 L CB 0.680 42.536 42.059 -0.337 0.000 1.138 189 L HN 0.310 nan 8.230 nan 0.000 0.491 190 S N 2.953 118.636 115.700 -0.029 0.000 2.607 190 S HA 0.734 5.204 4.470 0.000 0.000 0.273 190 S C -1.843 172.842 174.600 0.141 0.000 1.148 190 S CA -0.502 57.654 58.200 -0.073 0.000 0.833 190 S CB 0.969 63.861 63.200 -0.512 0.000 1.130 190 S HN 0.719 nan 8.310 nan 0.000 0.470 191 W N 1.826 123.110 121.300 -0.028 0.000 3.078 191 W HA -0.215 4.445 4.660 -0.000 0.000 0.464 191 W C 0.894 177.211 176.519 -0.336 0.000 1.862 191 W CA 0.200 57.355 57.345 -0.317 0.000 0.459 191 W CB -0.795 28.045 29.460 -1.033 0.000 2.859 191 W HN 0.971 nan 8.180 nan 0.000 0.416 192 N N 1.797 120.316 118.700 -0.301 0.000 2.094 192 N HA -0.265 4.475 4.740 0.000 0.000 0.191 192 N C 1.336 176.825 175.510 -0.035 0.000 1.023 192 N CA 2.669 55.338 53.050 -0.634 0.000 0.857 192 N CB -1.168 36.869 38.487 -0.750 0.000 1.013 192 N HN 0.583 nan 8.380 nan 0.000 0.426 193 F N 0.127 120.251 119.950 0.290 0.000 2.216 193 F HA 0.135 4.662 4.527 0.000 0.000 0.300 193 F C 1.839 177.794 175.800 0.258 0.000 1.085 193 F CA 0.776 58.983 58.000 0.345 0.000 1.326 193 F CB -1.280 37.879 39.000 0.265 0.000 1.027 193 F HN -0.072 nan 8.300 nan 0.000 0.497 194 N N -1.022 117.893 118.700 0.359 0.000 2.300 194 N HA -0.072 4.668 4.740 0.000 0.000 0.179 194 N C 1.487 177.018 175.510 0.034 0.000 1.016 194 N CA 0.818 54.105 53.050 0.394 0.000 0.876 194 N CB -0.410 38.364 38.487 0.478 0.000 0.979 194 N HN 0.252 nan 8.380 nan 0.000 0.432 195 Y N 1.033 121.307 120.300 -0.044 0.000 2.163 195 Y HA -0.165 4.385 4.550 0.000 0.000 0.288 195 Y C 2.312 178.103 175.900 -0.180 0.000 1.136 195 Y CA 1.323 59.354 58.100 -0.116 0.000 1.147 195 Y CB -0.318 38.141 38.460 -0.002 0.000 0.987 195 Y HN -0.067 nan 8.280 nan 0.000 0.509 196 K N 0.865 121.269 120.400 0.007 0.000 1.988 196 K HA -0.279 4.042 4.320 0.000 0.000 0.221 196 K C 2.195 178.674 176.600 -0.201 0.000 1.053 196 K CA 2.180 58.364 56.287 -0.171 0.000 0.959 196 K CB -1.081 31.159 32.500 -0.434 0.000 0.728 196 K HN 0.180 nan 8.250 nan 0.000 0.447 197 A N 0.494 123.238 122.820 -0.128 0.000 1.892 197 A HA -0.146 4.174 4.320 0.000 0.000 0.218 197 A C 2.471 179.839 177.584 -0.360 0.000 1.188 197 A CA 2.833 54.823 52.037 -0.079 0.000 0.631 197 A CB -1.387 17.738 19.000 0.209 0.000 0.822 197 A HN 0.610 nan 8.150 nan 0.000 0.447 198 A N -0.754 121.520 122.820 -0.910 0.000 1.930 198 A HA 0.162 4.483 4.320 0.000 0.000 0.217 198 A C 2.416 179.580 177.584 -0.701 0.000 1.175 198 A CA 1.889 52.968 52.037 -1.597 0.000 0.627 198 A CB -1.360 16.596 19.000 -1.741 0.000 0.815 198 A HN 0.759 nan 8.150 nan 0.000 0.443 199 G N 0.117 108.674 108.800 -0.404 0.000 2.433 199 G HA2 -0.262 3.698 3.960 0.000 0.000 0.216 199 G HA3 -0.262 3.698 3.960 0.000 0.000 0.216 199 G C 1.127 175.930 174.900 -0.162 0.000 1.186 199 G CA 1.241 46.215 45.100 -0.210 0.000 0.779 199 G HN 0.451 nan 8.290 nan 0.000 0.543 200 D N 1.192 121.498 120.400 -0.157 0.000 2.106 200 D HA -0.104 4.536 4.640 0.000 0.000 0.191 200 D C 2.785 179.044 176.300 -0.070 0.000 0.997 200 D CA 1.509 55.451 54.000 -0.096 0.000 0.834 200 D CB -0.642 40.111 40.800 -0.078 0.000 0.956 200 D HN 0.318 nan 8.370 nan 0.000 0.448 201 A N -0.114 122.658 122.820 -0.081 0.000 2.070 201 A HA -0.043 4.278 4.320 0.000 0.000 0.220 201 A C 2.057 179.634 177.584 -0.011 0.000 1.159 201 A CA 0.836 52.885 52.037 0.019 0.000 0.656 201 A CB -0.328 18.782 19.000 0.183 0.000 0.800 201 A HN 0.263 nan 8.150 nan 0.000 0.453 202 L N -1.660 119.518 121.223 -0.074 0.000 2.766 202 L HA 0.283 4.623 4.340 0.000 0.000 0.242 202 L C 1.319 178.158 176.870 -0.051 0.000 1.136 202 L CA 0.257 55.066 54.840 -0.051 0.000 0.933 202 L CB 0.123 42.150 42.059 -0.052 0.000 1.241 202 L HN 0.460 nan 8.230 nan 0.000 0.522 203 G N 1.951 110.718 108.800 -0.055 0.000 2.323 203 G HA2 -0.282 3.678 3.960 0.000 0.000 0.292 203 G HA3 -0.282 3.678 3.960 0.000 0.000 0.292 203 G C -0.100 174.777 174.900 -0.039 0.000 1.040 203 G CA 0.382 45.456 45.100 -0.043 0.000 0.942 203 G HN 0.362 nan 8.290 nan 0.000 0.506 204 I N -0.690 119.851 120.570 -0.047 0.000 2.647 204 I HA 0.251 4.421 4.170 0.000 0.000 0.295 204 I C 0.156 176.254 176.117 -0.032 0.000 1.078 204 I CA -0.897 60.384 61.300 -0.031 0.000 1.048 204 I CB 2.084 40.069 38.000 -0.025 0.000 1.239 204 I HN 0.117 nan 8.210 nan 0.000 0.421 205 N N 6.164 124.858 118.700 -0.011 0.000 2.807 205 N HA 0.225 4.965 4.740 0.000 0.000 0.259 205 N C 0.591 176.118 175.510 0.028 0.000 1.149 205 N CA -0.164 52.885 53.050 -0.002 0.000 1.042 205 N CB 0.559 39.048 38.487 0.003 0.000 1.367 205 N HN 0.614 nan 8.380 nan 0.000 0.516 206 L N 1.962 123.206 121.223 0.035 0.000 2.395 206 L HA -0.071 4.269 4.340 0.000 0.000 0.218 206 L C 2.115 179.092 176.870 0.178 0.000 1.130 206 L CA 0.193 55.103 54.840 0.117 0.000 0.826 206 L CB -0.110 42.026 42.059 0.128 0.000 0.941 206 L HN 0.445 nan 8.230 nan 0.000 0.451 207 L N 0.411 121.707 121.223 0.122 0.000 2.056 207 L HA -0.072 4.268 4.340 0.000 0.000 0.207 207 L C 2.512 179.498 176.870 0.194 0.000 1.078 207 L CA 2.010 56.947 54.840 0.162 0.000 0.749 207 L CB -0.550 41.541 42.059 0.053 0.000 0.901 207 L HN 0.136 nan 8.230 nan 0.000 0.433 208 A N -1.288 121.598 122.820 0.110 0.000 1.935 208 A HA -0.033 4.287 4.320 0.000 0.000 0.214 208 A C 1.430 179.057 177.584 0.071 0.000 1.178 208 A CA 0.869 52.960 52.037 0.091 0.000 0.640 208 A CB -0.400 18.636 19.000 0.060 0.000 0.825 208 A HN 0.563 nan 8.150 nan 0.000 0.447 209 N N 0.011 118.750 118.700 0.065 0.000 2.804 209 N HA 0.190 4.930 4.740 0.000 0.000 0.251 209 N C -2.339 173.200 175.510 0.048 0.000 1.250 209 N CA -1.539 51.553 53.050 0.071 0.000 0.820 209 N CB 1.409 39.935 38.487 0.065 0.000 1.156 209 N HN 0.042 nan 8.380 nan 0.000 0.512 210 P HA -0.100 nan 4.420 nan 0.000 0.223 210 P C 0.597 177.739 177.300 -0.264 0.000 1.151 210 P CA 0.807 63.736 63.100 -0.284 0.000 0.787 210 P CB -0.005 31.071 31.700 -1.039 0.000 0.788 211 Y N -0.195 119.995 120.300 -0.184 0.000 2.497 211 Y HA -0.051 4.499 4.550 0.000 0.000 0.292 211 Y C 2.486 178.359 175.900 -0.045 0.000 1.137 211 Y CA 0.479 58.502 58.100 -0.128 0.000 1.285 211 Y CB -1.371 37.023 38.460 -0.109 0.000 0.991 211 Y HN -0.156 nan 8.280 nan 0.000 0.556 212 L N -1.125 120.163 121.223 0.108 0.000 2.127 212 L HA -0.244 4.096 4.340 0.000 0.000 0.211 212 L C 2.162 179.087 176.870 0.091 0.000 1.089 212 L CA 0.803 55.698 54.840 0.091 0.000 0.757 212 L CB -0.518 41.584 42.059 0.072 0.000 0.899 212 L HN 0.107 nan 8.230 nan 0.000 0.434 213 V N 0.178 120.134 119.914 0.070 0.000 2.343 213 V HA -0.274 3.846 4.120 0.000 0.000 0.247 213 V C 2.408 178.529 176.094 0.045 0.000 1.051 213 V CA 2.104 64.441 62.300 0.062 0.000 1.036 213 V CB -0.812 31.030 31.823 0.032 0.000 0.654 213 V HN 0.672 nan 8.190 nan 0.000 0.451 214 E N 0.075 120.246 120.200 -0.047 0.000 2.347 214 E HA -0.239 4.111 4.350 0.000 0.000 0.196 214 E C 1.976 178.478 176.600 -0.162 0.000 1.008 214 E CA 1.114 57.389 56.400 -0.208 0.000 0.852 214 E CB -0.147 29.463 29.700 -0.149 0.000 0.783 214 E HN 0.654 nan 8.360 nan 0.000 0.505 215 Q N 0.471 120.325 119.800 0.091 0.000 2.226 215 Q HA 0.036 4.376 4.340 0.000 0.000 0.199 215 Q C 0.295 176.493 176.000 0.330 0.000 0.945 215 Q CA 0.798 56.711 55.803 0.184 0.000 0.861 215 Q CB 0.524 29.331 28.738 0.115 0.000 0.953 215 Q HN 0.135 nan 8.270 nan 0.000 0.490 216 D N 0.007 120.556 120.400 0.249 0.000 2.349 216 D HA 0.093 4.733 4.640 0.000 0.000 0.232 216 D C -1.923 174.369 176.300 -0.013 0.000 1.071 216 D CA -2.209 51.852 54.000 0.102 0.000 0.832 216 D CB 1.681 42.516 40.800 0.057 0.000 1.086 216 D HN -0.083 nan 8.370 nan 0.000 0.504 217 P HA -0.153 nan 4.420 nan 0.000 0.215 217 P C 1.083 178.308 177.300 -0.125 0.000 1.153 217 P CA 1.055 63.727 63.100 -0.713 0.000 0.853 217 P CB 0.279 31.525 31.700 -0.756 0.000 0.788 218 A N -0.131 122.688 122.820 -0.002 0.000 1.898 218 A HA -0.101 4.219 4.320 0.000 0.000 0.216 218 A C 2.487 180.139 177.584 0.115 0.000 1.181 218 A CA 1.756 53.858 52.037 0.107 0.000 0.620 218 A CB -1.654 17.367 19.000 0.035 0.000 0.819 218 A HN 0.054 nan 8.150 nan 0.000 0.442 219 V N -0.048 119.906 119.914 0.067 0.000 2.287 219 V HA -0.276 3.844 4.120 0.000 0.000 0.248 219 V C 3.039 179.193 176.094 0.100 0.000 1.053 219 V CA 2.055 64.399 62.300 0.073 0.000 1.027 219 V CB -1.312 30.546 31.823 0.057 0.000 0.646 219 V HN 0.613 nan 8.190 nan 0.000 0.447 220 A N -1.193 121.682 122.820 0.092 0.000 1.873 220 A HA -0.221 4.099 4.320 0.000 0.000 0.215 220 A C 1.974 179.615 177.584 0.095 0.000 1.186 220 A CA 1.711 53.797 52.037 0.081 0.000 0.616 220 A CB -0.868 18.215 19.000 0.138 0.000 0.823 220 A HN 0.643 nan 8.150 nan 0.000 0.442 221 W N 0.088 121.479 121.300 0.151 0.000 2.335 221 W HA -0.166 4.494 4.660 0.000 0.000 0.311 221 W C 2.418 179.014 176.519 0.129 0.000 1.213 221 W CA 1.579 59.011 57.345 0.146 0.000 1.274 221 W CB -0.054 29.437 29.460 0.052 0.000 1.148 221 W HN 0.228 nan 8.180 nan 0.000 0.498 222 K N -0.348 120.257 120.400 0.342 0.000 2.063 222 K HA -0.189 4.131 4.320 0.000 0.000 0.208 222 K C 2.024 178.813 176.600 0.315 0.000 1.048 222 K CA 2.254 58.706 56.287 0.273 0.000 0.928 222 K CB -0.749 31.864 32.500 0.189 0.000 0.713 222 K HN 0.210 nan 8.250 nan 0.000 0.442 223 T N -1.681 113.022 114.554 0.248 0.000 2.803 223 T HA -0.118 4.232 4.350 0.000 0.000 0.269 223 T C 2.029 176.982 174.700 0.423 0.000 1.052 223 T CA 1.260 63.524 62.100 0.273 0.000 1.136 223 T CB -0.750 68.169 68.868 0.085 0.000 0.864 223 T HN 0.280 nan 8.240 nan 0.000 0.467 224 G N 1.809 110.837 108.800 0.380 0.000 2.434 224 G HA2 -0.023 3.937 3.960 0.000 0.000 0.214 224 G HA3 -0.023 3.937 3.960 0.000 0.000 0.214 224 G C 1.510 176.685 174.900 0.460 0.000 1.202 224 G CA 0.698 46.087 45.100 0.481 0.000 0.788 224 G HN 0.512 nan 8.290 nan 0.000 0.539 225 L N -0.948 120.391 121.223 0.193 0.000 2.079 225 L HA -0.077 4.263 4.340 0.000 0.000 0.210 225 L C 2.580 179.233 176.870 -0.362 0.000 1.081 225 L CA 1.353 56.025 54.840 -0.279 0.000 0.752 225 L CB -0.442 41.407 42.059 -0.349 0.000 0.896 225 L HN 0.490 nan 8.230 nan 0.000 0.433 226 W N 0.499 121.683 121.300 -0.194 0.000 2.292 226 W HA -0.374 4.286 4.660 0.000 0.000 0.330 226 W C 2.672 179.113 176.519 -0.131 0.000 1.264 226 W CA 2.067 59.312 57.345 -0.166 0.000 1.235 226 W CB -1.082 28.445 29.460 0.111 0.000 1.164 226 W HN 0.119 nan 8.180 nan 0.000 0.461 227 Y N 0.138 120.263 120.300 -0.290 0.000 2.081 227 Y HA -0.340 4.210 4.550 0.000 0.000 0.280 227 Y C 2.609 178.305 175.900 -0.339 0.000 1.163 227 Y CA 2.787 60.551 58.100 -0.559 0.000 1.135 227 Y CB -1.394 37.044 38.460 -0.037 0.000 0.970 227 Y HN 0.303 nan 8.280 nan 0.000 0.498 228 W N 1.264 122.569 121.300 0.008 0.000 2.325 228 W HA -0.288 4.372 4.660 0.000 0.000 0.299 228 W C 1.121 177.544 176.519 -0.160 0.000 1.215 228 W CA 2.240 59.610 57.345 0.042 0.000 1.244 228 W CB -0.358 29.141 29.460 0.066 0.000 1.140 228 W HN 0.256 nan 8.180 nan 0.000 0.523 229 N N -0.743 117.761 118.700 -0.328 0.000 2.325 229 N HA -0.063 4.677 4.740 0.000 0.000 0.182 229 N C 1.321 176.584 175.510 -0.412 0.000 1.088 229 N CA 1.313 54.129 53.050 -0.390 0.000 0.879 229 N CB 0.396 38.559 38.487 -0.541 0.000 0.983 229 N HN 0.136 nan 8.380 nan 0.000 0.471 230 S N -1.331 114.023 115.700 -0.577 0.000 2.728 230 S HA 0.238 4.708 4.470 0.000 0.000 0.257 230 S C 0.272 174.523 174.600 -0.582 0.000 1.060 230 S CA -0.440 57.467 58.200 -0.488 0.000 1.126 230 S CB 0.793 63.736 63.200 -0.429 0.000 1.099 230 S HN -0.129 nan 8.310 nan 0.000 0.617 231 Q N 1.658 120.967 119.800 -0.818 0.000 2.274 231 Q HA 0.504 4.844 4.340 0.000 0.000 0.260 231 Q C -0.012 175.627 176.000 -0.601 0.000 0.974 231 Q CA -0.343 54.931 55.803 -0.883 0.000 0.876 231 Q CB 1.340 29.057 28.738 -1.703 0.000 1.297 231 Q HN 0.335 nan 8.270 nan 0.000 0.446 232 N N 0.573 119.035 118.700 -0.397 0.000 2.415 232 N HA 0.019 4.759 4.740 0.000 0.000 0.174 232 N C 0.914 176.323 175.510 -0.169 0.000 1.048 232 N CA 0.654 53.553 53.050 -0.251 0.000 0.895 232 N CB 0.623 39.004 38.487 -0.178 0.000 1.036 232 N HN 0.783 nan 8.380 nan 0.000 0.449 233 G N 2.267 110.983 108.800 -0.140 0.000 2.602 233 G HA2 -0.285 3.675 3.960 0.000 0.000 0.306 233 G HA3 -0.285 3.675 3.960 0.000 0.000 0.306 233 G C -1.825 173.069 174.900 -0.010 0.000 1.301 233 G CA 0.305 45.415 45.100 0.018 0.000 0.974 233 G HN 0.203 nan 8.290 nan 0.000 0.547 234 P HA 0.246 nan 4.420 nan 0.000 0.245 234 P C 1.084 178.368 177.300 -0.027 0.000 1.212 234 P CA 1.535 64.634 63.100 -0.003 0.000 0.774 234 P CB 0.058 31.772 31.700 0.025 0.000 0.999 235 G N -0.165 108.609 108.800 -0.043 0.000 2.736 235 G HA2 0.404 4.364 3.960 0.000 0.000 0.229 235 G HA3 0.404 4.364 3.960 0.000 0.000 0.229 235 G C 0.134 174.986 174.900 -0.081 0.000 1.380 235 G CA 0.167 45.228 45.100 -0.065 0.000 1.040 235 G HN 0.097 nan 8.290 nan 0.000 0.568 236 T N -2.697 111.804 114.554 -0.090 0.000 3.275 236 T HA 0.441 4.791 4.350 0.000 0.000 0.298 236 T C 0.274 174.914 174.700 -0.100 0.000 0.988 236 T CA 0.140 62.188 62.100 -0.086 0.000 0.936 236 T CB -0.588 68.240 68.868 -0.067 0.000 1.159 236 T HN 0.804 nan 8.240 nan 0.000 0.519 237 M N -0.489 119.033 119.600 -0.130 0.000 2.880 237 M HA 0.581 5.061 4.480 0.000 0.000 0.269 237 M C -1.188 174.986 176.300 -0.210 0.000 1.248 237 M CA -0.891 54.322 55.300 -0.146 0.000 0.821 237 M CB 1.345 33.870 32.600 -0.125 0.000 1.650 237 M HN 0.004 nan 8.290 nan 0.000 0.479 238 T N -1.541 112.880 114.554 -0.221 0.000 2.869 238 T HA 0.411 4.761 4.350 0.000 0.000 0.295 238 T C -2.264 172.199 174.700 -0.394 0.000 0.987 238 T CA -1.237 60.672 62.100 -0.319 0.000 1.109 238 T CB 0.598 69.302 68.868 -0.275 0.000 0.932 238 T HN 0.511 nan 8.240 nan 0.000 0.518 239 P HA -0.263 nan 4.420 nan 0.000 0.220 239 P C 1.250 178.046 177.300 -0.840 0.000 1.155 239 P CA 1.700 64.228 63.100 -0.953 0.000 0.880 239 P CB -0.140 30.516 31.700 -1.740 0.000 0.790 240 H N -0.498 118.055 119.070 -0.862 0.000 2.289 240 H HA -0.143 4.413 4.556 0.000 0.000 0.296 240 H C 1.812 177.099 175.328 -0.068 0.000 1.091 240 H CA 2.215 58.140 56.048 -0.205 0.000 1.274 240 H CB -0.498 29.232 29.762 -0.053 0.000 1.364 240 H HN 0.040 nan 8.280 nan 0.000 0.490 241 N N 0.415 119.031 118.700 -0.141 0.000 2.106 241 N HA -0.112 4.628 4.740 0.000 0.000 0.188 241 N C 2.157 177.583 175.510 -0.141 0.000 1.029 241 N CA 1.171 54.138 53.050 -0.137 0.000 0.848 241 N CB -0.843 37.604 38.487 -0.066 0.000 1.007 241 N HN 0.522 nan 8.380 nan 0.000 0.423 242 A N 1.928 124.651 122.820 -0.162 0.000 1.954 242 A HA -0.204 4.116 4.320 0.000 0.000 0.222 242 A C 2.107 179.649 177.584 -0.069 0.000 1.199 242 A CA 1.436 53.394 52.037 -0.131 0.000 0.657 242 A CB -0.533 18.351 19.000 -0.193 0.000 0.823 242 A HN 0.181 nan 8.150 nan 0.000 0.463 243 I N -1.246 119.290 120.570 -0.056 0.000 2.339 243 I HA -0.084 4.086 4.170 0.000 0.000 0.245 243 I C 2.511 178.621 176.117 -0.013 0.000 1.096 243 I CA 0.886 62.207 61.300 0.035 0.000 1.408 243 I CB -1.330 36.770 38.000 0.167 0.000 1.092 243 I HN 0.148 nan 8.210 nan 0.000 0.423 244 V N 1.844 121.687 119.914 -0.118 0.000 2.490 244 V HA -0.196 3.924 4.120 0.000 0.000 0.250 244 V C 1.609 177.667 176.094 -0.059 0.000 1.061 244 V CA 1.433 63.657 62.300 -0.126 0.000 1.064 244 V CB -0.680 30.972 31.823 -0.285 0.000 0.670 244 V HN 0.430 nan 8.190 nan 0.000 0.461 245 N N 0.542 119.208 118.700 -0.056 0.000 2.370 245 N HA -0.003 4.737 4.740 0.000 0.000 0.198 245 N C 0.775 176.280 175.510 -0.008 0.000 1.156 245 N CA 0.308 53.342 53.050 -0.027 0.000 0.839 245 N CB -0.722 37.746 38.487 -0.032 0.000 0.989 245 N HN 0.586 nan 8.380 nan 0.000 0.468 246 N N -0.340 118.362 118.700 0.004 0.000 2.708 246 N HA -0.273 4.467 4.740 0.000 0.000 0.249 246 N C 0.566 176.092 175.510 0.028 0.000 1.097 246 N CA 0.609 53.678 53.050 0.030 0.000 0.710 246 N CB -0.817 37.688 38.487 0.030 0.000 1.032 246 N HN 0.359 nan 8.380 nan 0.000 0.551 247 A N -0.127 122.699 122.820 0.010 0.000 2.167 247 A HA 0.503 4.823 4.320 0.000 0.000 0.214 247 A C 1.276 178.870 177.584 0.017 0.000 1.151 247 A CA 1.212 53.249 52.037 0.000 0.000 0.735 247 A CB -0.200 18.782 19.000 -0.029 0.000 0.802 247 A HN 1.462 nan 8.150 nan 0.000 0.467 248 G N -2.419 106.410 108.800 0.048 0.000 2.906 248 G HA2 -0.070 3.890 3.960 0.000 0.000 0.686 248 G HA3 -0.070 3.890 3.960 0.000 0.000 0.686 248 G C 0.026 174.982 174.900 0.093 0.000 1.170 248 G CA -0.117 45.043 45.100 0.100 0.000 0.775 248 G HN 0.730 nan 8.290 nan 0.000 0.630 249 F N 2.335 122.290 119.950 0.008 0.000 2.192 249 F HA -0.031 4.496 4.527 0.000 0.000 0.301 249 F C 2.457 178.215 175.800 -0.070 0.000 1.079 249 F CA 3.181 61.115 58.000 -0.110 0.000 1.303 249 F CB -0.247 38.615 39.000 -0.229 0.000 1.024 249 F HN 0.798 nan 8.300 nan 0.000 0.494 250 G N -0.539 108.287 108.800 0.043 0.000 2.507 250 G HA2 -0.373 3.588 3.960 0.000 0.000 0.221 250 G HA3 -0.373 3.588 3.960 0.000 0.000 0.221 250 G C 1.490 176.293 174.900 -0.162 0.000 1.119 250 G CA 1.228 46.304 45.100 -0.040 0.000 0.751 250 G HN 0.418 nan 8.290 nan 0.000 0.574 251 E N -0.057 120.045 120.200 -0.164 0.000 2.170 251 E HA -0.038 4.312 4.350 0.000 0.000 0.191 251 E C 2.853 179.302 176.600 -0.253 0.000 0.981 251 E CA 1.282 57.581 56.400 -0.168 0.000 0.830 251 E CB -0.272 29.355 29.700 -0.121 0.000 0.775 251 E HN 0.477 nan 8.360 nan 0.000 0.470 252 T N -0.966 113.362 114.554 -0.376 0.000 2.720 252 T HA -0.193 4.157 4.350 0.000 0.000 0.268 252 T C 1.935 176.416 174.700 -0.364 0.000 1.037 252 T CA 1.475 63.312 62.100 -0.439 0.000 1.144 252 T CB -0.494 68.070 68.868 -0.507 0.000 0.864 252 T HN 0.140 nan 8.240 nan 0.000 0.444 253 I N 1.063 121.361 120.570 -0.453 0.000 2.163 253 I HA -0.140 4.030 4.170 0.000 0.000 0.243 253 I C 3.151 179.176 176.117 -0.152 0.000 1.085 253 I CA 1.747 62.877 61.300 -0.282 0.000 1.347 253 I CB -0.451 37.410 38.000 -0.232 0.000 1.044 253 I HN 0.216 nan 8.210 nan 0.000 0.408 254 R N 0.655 121.070 120.500 -0.141 0.000 2.081 254 R HA -0.154 4.186 4.340 0.000 0.000 0.235 254 R C 2.216 178.482 176.300 -0.057 0.000 1.131 254 R CA 1.992 58.043 56.100 -0.082 0.000 0.960 254 R CB -0.094 30.159 30.300 -0.078 0.000 0.856 254 R HN 0.275 nan 8.270 nan 0.000 0.436 255 S N 0.038 115.689 115.700 -0.082 0.000 2.496 255 S HA 0.054 4.524 4.470 0.000 0.000 0.224 255 S C 1.712 176.371 174.600 0.099 0.000 0.996 255 S CA 0.469 58.643 58.200 -0.043 0.000 0.927 255 S CB 0.122 63.241 63.200 -0.134 0.000 0.774 255 S HN 0.295 nan 8.310 nan 0.000 0.524 256 I N 0.939 121.551 120.570 0.070 0.000 2.585 256 I HA 0.070 4.241 4.170 0.000 0.000 0.254 256 I C 1.872 178.029 176.117 0.066 0.000 1.129 256 I CA 0.878 62.239 61.300 0.101 0.000 1.455 256 I CB 0.164 38.182 38.000 0.031 0.000 1.111 256 I HN 0.213 nan 8.210 nan 0.000 0.433 257 N N -0.896 117.827 118.700 0.039 0.000 1.885 257 N HA 0.079 4.819 4.740 0.000 0.000 0.229 257 N C 1.241 176.777 175.510 0.043 0.000 1.411 257 N CA 0.704 53.789 53.050 0.058 0.000 0.790 257 N CB 0.325 38.846 38.487 0.058 0.000 1.064 257 N HN 0.135 nan 8.380 nan 0.000 0.492 258 G N 1.524 110.330 108.800 0.010 0.000 3.423 258 G HA2 -0.484 3.476 3.960 0.000 0.000 0.355 258 G HA3 -0.484 3.476 3.960 0.000 0.000 0.355 258 G C 1.579 176.489 174.900 0.016 0.000 1.761 258 G CA 2.409 47.509 45.100 0.000 0.000 1.950 258 G HN 0.656 nan 8.290 nan 0.000 1.079 259 A N 0.068 122.905 122.820 0.029 0.000 1.881 259 A HA -0.108 4.212 4.320 0.000 0.000 0.219 259 A C 2.633 180.244 177.584 0.044 0.000 1.215 259 A CA 2.489 54.547 52.037 0.035 0.000 0.648 259 A CB -0.623 18.405 19.000 0.047 0.000 0.832 259 A HN 0.667 nan 8.150 nan 0.000 0.455 260 L N -1.738 119.523 121.223 0.063 0.000 2.072 260 L HA -0.139 4.201 4.340 0.000 0.000 0.205 260 L C 2.640 179.541 176.870 0.050 0.000 1.079 260 L CA 1.699 56.579 54.840 0.067 0.000 0.752 260 L CB -0.540 41.575 42.059 0.093 0.000 0.906 260 L HN 0.525 nan 8.230 nan 0.000 0.436 261 E N -1.059 119.165 120.200 0.039 0.000 2.099 261 E HA 0.001 4.351 4.350 0.000 0.000 0.191 261 E C 0.983 177.591 176.600 0.014 0.000 0.962 261 E CA 0.092 56.507 56.400 0.025 0.000 0.826 261 E CB 0.200 29.905 29.700 0.008 0.000 0.788 261 E HN 0.392 nan 8.360 nan 0.000 0.461 262 c N 1.675 120.278 118.600 0.005 0.000 2.705 262 c HA 0.087 4.657 4.570 0.000 0.000 0.365 262 c C 0.927 175.022 174.090 0.008 0.000 1.353 262 c CA -0.540 55.790 56.329 0.002 0.000 2.339 262 c CB -0.187 42.317 42.510 -0.009 0.000 2.576 262 c HN 0.563 nan 8.230 nan 0.000 0.716 263 N N 0.271 118.975 118.700 0.007 0.000 2.747 263 N HA -0.204 4.537 4.740 0.000 0.000 0.249 263 N C 0.823 176.340 175.510 0.012 0.000 1.107 263 N CA 1.432 54.487 53.050 0.008 0.000 0.707 263 N CB -1.381 37.109 38.487 0.005 0.000 1.054 263 N HN 1.444 nan 8.380 nan 0.000 0.555 264 G N -1.686 107.122 108.800 0.015 0.000 2.199 264 G HA2 -0.344 3.616 3.960 0.000 0.000 0.254 264 G HA3 -0.344 3.616 3.960 0.000 0.000 0.254 264 G C 1.307 176.219 174.900 0.020 0.000 0.982 264 G CA 1.005 46.115 45.100 0.017 0.000 0.632 264 G HN 0.836 nan 8.290 nan 0.000 0.529 265 G N 0.398 109.210 108.800 0.021 0.000 2.624 265 G HA2 -0.167 3.793 3.960 0.000 0.000 0.221 265 G HA3 -0.167 3.793 3.960 0.000 0.000 0.221 265 G C 0.751 175.670 174.900 0.032 0.000 1.169 265 G CA 1.692 46.808 45.100 0.027 0.000 0.771 265 G HN 1.441 nan 8.290 nan 0.000 0.598 266 N N -0.890 117.829 118.700 0.032 0.000 2.932 266 N HA 0.182 4.922 4.740 0.000 0.000 0.242 266 N C -2.647 172.885 175.510 0.036 0.000 1.351 266 N CA -1.020 52.053 53.050 0.039 0.000 0.785 266 N CB 1.691 40.209 38.487 0.051 0.000 1.501 266 N HN -0.111 nan 8.380 nan 0.000 0.584 267 P HA 0.132 nan 4.420 nan 0.000 0.231 267 P C 1.192 178.516 177.300 0.039 0.000 1.168 267 P CA 0.431 63.550 63.100 0.032 0.000 0.779 267 P CB 0.338 32.054 31.700 0.028 0.000 0.844 268 A N 0.334 123.182 122.820 0.046 0.000 1.917 268 A HA -0.271 4.049 4.320 0.000 0.000 0.219 268 A C 2.231 179.862 177.584 0.080 0.000 1.182 268 A CA 1.719 53.790 52.037 0.057 0.000 0.633 268 A CB -1.174 17.861 19.000 0.058 0.000 0.819 268 A HN 0.219 nan 8.150 nan 0.000 0.448 269 Q N -0.880 118.970 119.800 0.084 0.000 2.163 269 Q HA -0.011 4.329 4.340 0.000 0.000 0.198 269 Q C 2.163 178.146 176.000 -0.028 0.000 0.954 269 Q CA 1.058 56.923 55.803 0.103 0.000 0.851 269 Q CB -0.218 28.593 28.738 0.122 0.000 0.928 269 Q HN 0.485 nan 8.270 nan 0.000 0.459 270 V N 1.958 121.866 119.914 -0.009 0.000 2.278 270 V HA -0.333 3.788 4.120 0.000 0.000 0.251 270 V C 2.334 178.452 176.094 0.039 0.000 1.062 270 V CA 1.973 64.275 62.300 0.002 0.000 1.038 270 V CB -0.711 31.126 31.823 0.024 0.000 0.646 270 V HN 0.407 nan 8.190 nan 0.000 0.447 271 Q N -0.374 119.454 119.800 0.045 0.000 2.050 271 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 271 Q C 2.572 178.605 176.000 0.055 0.000 0.980 271 Q CA 1.921 57.755 55.803 0.051 0.000 0.840 271 Q CB -0.550 28.213 28.738 0.043 0.000 0.898 271 Q HN 0.662 nan 8.270 nan 0.000 0.424 272 S N 0.801 116.548 115.700 0.078 0.000 2.359 272 S HA -0.212 4.258 4.470 0.000 0.000 0.223 272 S C 1.973 176.627 174.600 0.090 0.000 1.039 272 S CA 1.272 59.549 58.200 0.128 0.000 1.042 272 S CB -0.033 63.367 63.200 0.332 0.000 0.915 272 S HN 0.294 nan 8.310 nan 0.000 0.439 273 R N 0.308 120.822 120.500 0.024 0.000 2.082 273 R HA -0.071 4.269 4.340 0.000 0.000 0.234 273 R C 2.410 178.810 176.300 0.168 0.000 1.136 273 R CA 2.040 58.190 56.100 0.083 0.000 0.935 273 R CB -0.809 29.516 30.300 0.041 0.000 0.842 273 R HN 0.509 nan 8.270 nan 0.000 0.430 274 I N 1.394 122.075 120.570 0.186 0.000 2.151 274 I HA -0.330 3.840 4.170 0.000 0.000 0.243 274 I C 1.906 178.001 176.117 -0.036 0.000 1.080 274 I CA 1.213 62.565 61.300 0.086 0.000 1.339 274 I CB -0.575 37.500 38.000 0.124 0.000 1.039 274 I HN 0.178 nan 8.210 nan 0.000 0.409 275 N N 1.360 120.043 118.700 -0.029 0.000 2.036 275 N HA -0.205 4.535 4.740 0.000 0.000 0.195 275 N C 1.845 177.260 175.510 -0.158 0.000 1.037 275 N CA 1.536 54.542 53.050 -0.073 0.000 0.855 275 N CB -0.405 38.058 38.487 -0.040 0.000 1.033 275 N HN 0.301 nan 8.380 nan 0.000 0.423 276 K N 0.158 120.431 120.400 -0.211 0.000 2.063 276 K HA -0.076 4.244 4.320 0.000 0.000 0.208 276 K C 1.851 178.091 176.600 -0.600 0.000 1.048 276 K CA 0.665 56.638 56.287 -0.522 0.000 0.928 276 K CB -0.454 31.716 32.500 -0.549 0.000 0.713 276 K HN 0.084 nan 8.250 nan 0.000 0.442 277 F N 1.741 121.369 119.950 -0.535 0.000 2.161 277 F HA -0.226 4.301 4.527 0.000 0.000 0.300 277 F C 1.786 177.389 175.800 -0.328 0.000 1.089 277 F CA 1.614 59.291 58.000 -0.538 0.000 1.282 277 F CB -0.742 37.587 39.000 -1.117 0.000 1.010 277 F HN 0.008 nan 8.300 nan 0.000 0.485 278 T N -0.164 114.164 114.554 -0.378 0.000 2.777 278 T HA -0.204 4.147 4.350 0.000 0.000 0.266 278 T C 1.969 176.546 174.700 -0.206 0.000 1.040 278 T CA 1.290 63.183 62.100 -0.344 0.000 1.141 278 T CB -0.423 68.316 68.868 -0.216 0.000 0.868 278 T HN 0.314 nan 8.240 nan 0.000 0.444 279 Q N -0.301 119.420 119.800 -0.132 0.000 2.061 279 Q HA -0.113 4.227 4.340 0.000 0.000 0.204 279 Q C 2.070 178.171 176.000 0.167 0.000 0.984 279 Q CA 1.506 57.314 55.803 0.009 0.000 0.846 279 Q CB -0.182 28.574 28.738 0.030 0.000 0.902 279 Q HN 0.449 nan 8.270 nan 0.000 0.421 280 F N 0.214 120.086 119.950 -0.130 0.000 2.163 280 F HA -0.118 4.409 4.527 0.000 0.000 0.297 280 F C 2.777 178.515 175.800 -0.103 0.000 1.094 280 F CA 1.591 59.536 58.000 -0.091 0.000 1.290 280 F CB -1.424 37.571 39.000 -0.008 0.000 1.017 280 F HN 0.194 nan 8.300 nan 0.000 0.483 281 T N -1.839 112.715 114.554 -0.001 0.000 2.708 281 T HA -0.250 4.100 4.350 0.000 0.000 0.266 281 T C 1.884 176.528 174.700 -0.094 0.000 1.037 281 T CA 1.439 63.466 62.100 -0.120 0.000 1.146 281 T CB -0.776 67.861 68.868 -0.386 0.000 0.865 281 T HN 0.245 nan 8.240 nan 0.000 0.435 282 Q N 0.597 120.336 119.800 -0.101 0.000 2.077 282 Q HA -0.057 4.283 4.340 0.000 0.000 0.206 282 Q C 2.379 178.349 176.000 -0.049 0.000 0.989 282 Q CA 1.889 57.648 55.803 -0.073 0.000 0.853 282 Q CB -0.519 28.178 28.738 -0.068 0.000 0.907 282 Q HN 0.591 nan 8.270 nan 0.000 0.418 283 I N 0.114 120.665 120.570 -0.032 0.000 2.264 283 I HA -0.282 3.888 4.170 0.000 0.000 0.248 283 I C 1.647 177.727 176.117 -0.061 0.000 1.111 283 I CA 1.052 62.319 61.300 -0.054 0.000 1.382 283 I CB 0.006 37.949 38.000 -0.095 0.000 1.060 283 I HN 0.219 nan 8.210 nan 0.000 0.418 284 L N -0.071 121.121 121.223 -0.051 0.000 2.592 284 L HA 0.226 4.566 4.340 0.000 0.000 0.227 284 L C 1.451 178.292 176.870 -0.048 0.000 1.127 284 L CA 0.431 55.238 54.840 -0.055 0.000 0.884 284 L CB -0.274 41.759 42.059 -0.044 0.000 1.065 284 L HN 0.446 nan 8.230 nan 0.000 0.457 285 G N 0.518 109.290 108.800 -0.047 0.000 2.160 285 G HA2 -0.275 3.685 3.960 0.000 0.000 0.251 285 G HA3 -0.275 3.685 3.960 0.000 0.000 0.251 285 G C 0.278 175.153 174.900 -0.041 0.000 1.008 285 G CA 0.613 45.687 45.100 -0.043 0.000 0.724 285 G HN 0.309 nan 8.290 nan 0.000 0.514 286 T N -0.442 114.084 114.554 -0.046 0.000 2.938 286 T HA 0.772 5.122 4.350 0.000 0.000 0.285 286 T C 0.865 175.521 174.700 -0.073 0.000 1.028 286 T CA 0.695 62.771 62.100 -0.040 0.000 1.005 286 T CB 1.214 70.074 68.868 -0.012 0.000 1.157 286 T HN 0.913 nan 8.240 nan 0.000 0.550 287 T N -1.084 113.435 114.554 -0.058 0.000 2.943 287 T HA 0.381 4.731 4.350 0.000 0.000 0.284 287 T C 1.536 176.164 174.700 -0.120 0.000 1.015 287 T CA 0.016 62.064 62.100 -0.087 0.000 1.042 287 T CB 1.100 69.945 68.868 -0.040 0.000 1.055 287 T HN 0.701 nan 8.240 nan 0.000 0.500 288 T N -1.176 113.256 114.554 -0.203 0.000 2.942 288 T HA 0.412 4.762 4.350 0.000 0.000 0.265 288 T C 1.412 176.185 174.700 0.122 0.000 1.062 288 T CA 0.650 62.585 62.100 -0.275 0.000 1.139 288 T CB -1.197 67.435 68.868 -0.393 0.000 0.883 288 T HN 1.940 nan 8.240 nan 0.000 0.468 289 G N 2.230 111.073 108.800 0.073 0.000 2.782 289 G HA2 -0.001 3.960 3.960 0.000 0.000 0.228 289 G HA3 -0.001 3.960 3.960 0.000 0.000 0.228 289 G C -2.752 172.226 174.900 0.129 0.000 1.372 289 G CA -0.509 44.660 45.100 0.116 0.000 0.862 289 G HN 0.596 nan 8.290 nan 0.000 0.547 290 P HA 0.317 nan 4.420 nan 0.000 0.289 290 P C 0.146 177.523 177.300 0.129 0.000 1.299 290 P CA -0.226 62.933 63.100 0.098 0.000 0.766 290 P CB 0.022 31.763 31.700 0.069 0.000 1.226 291 N N -1.004 117.755 118.700 0.099 0.000 2.684 291 N HA -0.180 4.560 4.740 0.000 0.000 0.284 291 N C 0.623 176.224 175.510 0.152 0.000 1.067 291 N CA 0.225 53.334 53.050 0.099 0.000 0.791 291 N CB -1.499 37.028 38.487 0.066 0.000 0.934 291 N HN 0.349 nan 8.380 nan 0.000 0.566 292 L N -1.657 119.677 121.223 0.185 0.000 2.395 292 L HA 0.030 4.370 4.340 0.000 0.000 0.218 292 L C 1.430 178.464 176.870 0.273 0.000 1.130 292 L CA 0.527 55.545 54.840 0.296 0.000 0.826 292 L CB -0.091 42.118 42.059 0.249 0.000 0.941 292 L HN 0.504 nan 8.230 nan 0.000 0.451 293 S N -1.178 114.613 115.700 0.151 0.000 2.759 293 S HA 0.669 5.140 4.470 0.000 0.000 0.310 293 S C -0.424 174.207 174.600 0.052 0.000 1.123 293 S CA -0.461 57.802 58.200 0.105 0.000 0.959 293 S CB 1.824 65.072 63.200 0.080 0.000 1.172 293 S HN 0.331 nan 8.310 nan 0.000 0.539 294 c N 0.000 118.618 118.600 0.030 0.000 2.653 294 c HA 0.000 4.570 4.570 0.000 0.000 0.325 294 c CA 0.000 56.334 56.329 0.008 0.000 1.963 294 c CB 0.000 42.500 42.510 -0.016 0.000 2.134 294 c HN 0.000 nan 8.230 nan 0.000 0.568