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 3bil_1_B DATA FIRST_RESID 67 DATA SEQUENCE TIGVIVPSLI NHYFAAMVTE IQSTASKAGL ATIITNSNED ATTMSGSLEF DATA SEQUENCE LTSHGVDGII CVPNEECANQ LEDLQKQXMP VVLVDRELPG DXTIPTATSN DATA SEQUENCE PQPGIAAAVE LLAHNNALPI GYLSGPMDTS TGRERLEDFK AACANSKIGE DATA SEQUENCE QLVFLGGYEQ SVGFEGATKL LDQGAKTLFA GDSMMTIGVI EACHKAGLVI DATA SEQUENCE GKDVSVIGFD THPLFALQPH PLTVIDQNVE QLAQRAVSIL TELXXXXXXX DATA SEQUENCE XXXTTIPTAL IHRESIINS 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 67 T HA 0.000 nan 4.350 nan 0.000 0.228 67 T C 0.000 174.714 174.700 0.023 0.000 1.109 67 T CA 0.000 62.112 62.100 0.021 0.000 1.349 67 T CB 0.000 68.885 68.868 0.028 0.000 0.612 68 I N -0.698 119.886 120.570 0.023 0.000 2.846 68 I HA 0.998 5.170 4.170 0.003 0.000 0.307 68 I C 0.093 176.228 176.117 0.030 0.000 1.053 68 I CA -1.184 60.131 61.300 0.024 0.000 1.050 68 I CB 2.174 40.185 38.000 0.018 0.000 1.239 68 I HN 0.762 nan 8.210 nan 0.000 0.439 69 G N 2.870 111.690 108.800 0.034 0.000 2.368 69 G HA2 0.544 4.506 3.960 0.003 0.000 0.320 69 G HA3 0.544 4.506 3.960 0.003 0.000 0.320 69 G C -1.106 173.809 174.900 0.024 0.000 1.158 69 G CA -0.622 44.501 45.100 0.037 0.000 0.912 69 G HN 0.745 nan 8.290 nan 0.000 0.456 70 V N 3.934 123.856 119.914 0.013 0.000 2.495 70 V HA 0.781 4.903 4.120 0.003 0.000 0.298 70 V C -0.701 175.388 176.094 -0.009 0.000 1.031 70 V CA -1.005 61.298 62.300 0.004 0.000 0.871 70 V CB 1.160 32.984 31.823 0.003 0.000 0.988 70 V HN 0.564 nan 8.190 nan 0.000 0.432 71 I N 6.443 127.004 120.570 -0.016 0.000 2.436 71 I HA 0.650 4.821 4.170 0.003 0.000 0.289 71 I C -0.682 175.390 176.117 -0.076 0.000 1.010 71 I CA -0.833 60.444 61.300 -0.039 0.000 1.098 71 I CB 1.934 39.918 38.000 -0.027 0.000 1.266 71 I HN 0.478 nan 8.210 nan 0.000 0.434 72 V N 8.015 127.855 119.914 -0.123 0.000 2.925 72 V HA 0.467 4.588 4.120 0.003 0.000 0.311 72 V C -1.857 174.053 176.094 -0.308 0.000 1.104 72 V CA -1.439 60.714 62.300 -0.245 0.000 0.954 72 V CB 3.405 35.128 31.823 -0.167 0.000 1.022 72 V HN 0.568 nan 8.190 nan 0.000 0.427 73 P HA 0.094 nan 4.420 nan 0.000 0.245 73 P C 0.119 177.296 177.300 -0.205 0.000 1.206 73 P CA 0.660 63.568 63.100 -0.320 0.000 0.781 73 P CB 0.675 32.173 31.700 -0.337 0.000 0.994 74 S N -1.377 114.196 115.700 -0.212 0.000 2.578 74 S HA 0.449 4.921 4.470 0.003 0.000 0.272 74 S C -0.341 174.301 174.600 0.070 0.000 1.145 74 S CA -0.667 57.530 58.200 -0.004 0.000 0.835 74 S CB 0.361 63.639 63.200 0.131 0.000 1.104 74 S HN -0.116 nan 8.310 nan 0.000 0.458 75 L N 2.619 123.892 121.223 0.083 0.000 2.854 75 L HA 0.372 4.714 4.340 0.003 0.000 0.249 75 L C 2.085 179.011 176.870 0.094 0.000 1.091 75 L CA 0.250 55.139 54.840 0.082 0.000 0.935 75 L CB -0.033 42.045 42.059 0.030 0.000 1.367 75 L HN 0.841 nan 8.230 nan 0.000 0.524 76 I N -2.122 118.506 120.570 0.097 0.000 2.567 76 I HA -0.121 4.051 4.170 0.003 0.000 0.257 76 I C 1.041 177.249 176.117 0.151 0.000 1.184 76 I CA 0.801 62.164 61.300 0.106 0.000 1.451 76 I CB -0.452 37.602 38.000 0.090 0.000 1.089 76 I HN 0.214 nan 8.210 nan 0.000 0.441 77 N N 2.524 121.347 118.700 0.205 0.000 2.427 77 N HA -0.149 4.592 4.740 0.003 0.000 0.269 77 N C 1.148 176.778 175.510 0.201 0.000 1.235 77 N CA 0.478 53.684 53.050 0.260 0.000 0.934 77 N CB 0.072 38.820 38.487 0.435 0.000 1.121 77 N HN 0.384 nan 8.380 nan 0.000 0.480 78 H N 4.357 123.465 119.070 0.064 0.000 2.387 78 H HA -0.211 4.347 4.556 0.003 0.000 0.299 78 H C 1.036 176.343 175.328 -0.034 0.000 1.090 78 H CA 1.561 57.577 56.048 -0.054 0.000 1.332 78 H CB 0.095 29.709 29.762 -0.247 0.000 1.386 78 H HN 0.778 nan 8.280 nan 0.000 0.516 79 Y N 0.599 120.812 120.300 -0.146 0.000 2.181 79 Y HA -0.226 4.326 4.550 0.004 0.000 0.288 79 Y C 1.781 177.493 175.900 -0.314 0.000 1.146 79 Y CA 1.895 59.827 58.100 -0.279 0.000 1.164 79 Y CB -0.671 37.588 38.460 -0.334 0.000 0.982 79 Y HN 0.053 nan 8.280 nan 0.000 0.515 80 F N -0.318 119.613 119.950 -0.033 0.000 2.456 80 F HA 0.078 4.606 4.527 0.003 0.000 0.298 80 F C 2.441 178.140 175.800 -0.168 0.000 1.104 80 F CA 0.728 58.657 58.000 -0.118 0.000 1.435 80 F CB -1.001 38.026 39.000 0.044 0.000 1.078 80 F HN 0.162 nan 8.300 nan 0.000 0.546 81 A N -0.024 122.781 122.820 -0.024 0.000 1.897 81 A HA 0.067 4.389 4.320 0.003 0.000 0.215 81 A C 2.434 179.893 177.584 -0.209 0.000 1.181 81 A CA 1.406 53.383 52.037 -0.100 0.000 0.620 81 A CB -1.119 17.818 19.000 -0.106 0.000 0.821 81 A HN 0.249 nan 8.150 nan 0.000 0.443 82 A N -0.531 122.061 122.820 -0.380 0.000 1.902 82 A HA -0.128 4.194 4.320 0.003 0.000 0.217 82 A C 2.272 179.691 177.584 -0.276 0.000 1.181 82 A CA 1.824 53.640 52.037 -0.369 0.000 0.623 82 A CB -0.554 18.154 19.000 -0.486 0.000 0.818 82 A HN 0.578 nan 8.150 nan 0.000 0.443 83 M N 0.417 119.817 119.600 -0.334 0.000 2.080 83 M HA -0.164 4.318 4.480 0.003 0.000 0.260 83 M C 2.095 178.325 176.300 -0.116 0.000 1.068 83 M CA 2.496 57.645 55.300 -0.251 0.000 1.109 83 M CB -0.263 32.176 32.600 -0.268 0.000 1.342 83 M HN 0.430 nan 8.290 nan 0.000 0.405 84 V N -3.141 116.727 119.914 -0.076 0.000 2.667 84 V HA -0.105 4.016 4.120 0.003 0.000 0.252 84 V C 1.857 177.920 176.094 -0.051 0.000 1.065 84 V CA 1.988 64.263 62.300 -0.042 0.000 1.083 84 V CB -1.490 30.321 31.823 -0.020 0.000 0.692 84 V HN 0.461 nan 8.190 nan 0.000 0.468 85 T N 0.662 115.172 114.554 -0.074 0.000 2.737 85 T HA -0.109 4.243 4.350 0.003 0.000 0.265 85 T C 1.821 176.488 174.700 -0.056 0.000 1.038 85 T CA 2.050 64.111 62.100 -0.065 0.000 1.144 85 T CB -0.275 68.544 68.868 -0.082 0.000 0.866 85 T HN 0.510 nan 8.240 nan 0.000 0.434 86 E N 0.686 120.844 120.200 -0.070 0.000 2.150 86 E HA 0.066 4.418 4.350 0.003 0.000 0.193 86 E C 2.023 178.600 176.600 -0.037 0.000 0.985 86 E CA 0.465 56.833 56.400 -0.054 0.000 0.814 86 E CB -0.378 29.283 29.700 -0.065 0.000 0.752 86 E HN 0.489 nan 8.360 nan 0.000 0.466 87 I N 0.350 120.898 120.570 -0.036 0.000 2.202 87 I HA -0.307 3.864 4.170 0.003 0.000 0.242 87 I C 2.567 178.675 176.117 -0.015 0.000 1.091 87 I CA 1.211 62.499 61.300 -0.020 0.000 1.368 87 I CB -0.193 37.799 38.000 -0.014 0.000 1.058 87 I HN 0.185 nan 8.210 nan 0.000 0.410 88 Q N 0.336 120.125 119.800 -0.018 0.000 2.061 88 Q HA -0.256 4.086 4.340 0.003 0.000 0.204 88 Q C 2.319 178.312 176.000 -0.012 0.000 0.984 88 Q CA 2.388 58.183 55.803 -0.014 0.000 0.846 88 Q CB -0.083 28.645 28.738 -0.017 0.000 0.902 88 Q HN 0.403 nan 8.270 nan 0.000 0.421 89 S N -0.804 114.886 115.700 -0.017 0.000 2.343 89 S HA -0.167 4.305 4.470 0.003 0.000 0.219 89 S C 1.936 176.530 174.600 -0.010 0.000 1.033 89 S CA 1.902 60.094 58.200 -0.014 0.000 1.014 89 S CB -0.671 62.518 63.200 -0.019 0.000 0.915 89 S HN 0.604 nan 8.310 nan 0.000 0.435 90 T N 2.106 116.654 114.554 -0.010 0.000 2.699 90 T HA -0.060 4.291 4.350 0.003 0.000 0.268 90 T C 2.009 176.707 174.700 -0.002 0.000 1.036 90 T CA 1.533 63.630 62.100 -0.006 0.000 1.147 90 T CB -0.746 68.118 68.868 -0.006 0.000 0.862 90 T HN 0.567 nan 8.240 nan 0.000 0.446 91 A N 1.476 124.294 122.820 -0.002 0.000 2.014 91 A HA -0.017 4.305 4.320 0.003 0.000 0.218 91 A C 2.515 180.100 177.584 0.001 0.000 1.163 91 A CA 1.698 53.735 52.037 0.001 0.000 0.652 91 A CB -0.570 18.431 19.000 0.002 0.000 0.808 91 A HN 0.597 nan 8.150 nan 0.000 0.449 92 S N -0.357 115.343 115.700 -0.001 0.000 2.446 92 S HA -0.023 4.449 4.470 0.003 0.000 0.225 92 S C 1.655 176.255 174.600 -0.000 0.000 1.016 92 S CA 1.033 59.232 58.200 -0.001 0.000 0.943 92 S CB -0.242 62.957 63.200 -0.002 0.000 0.786 92 S HN 0.547 nan 8.310 nan 0.000 0.508 93 K N 1.273 121.673 120.400 -0.001 0.000 2.362 93 K HA 0.204 4.526 4.320 0.003 0.000 0.200 93 K C 1.327 177.928 176.600 0.001 0.000 1.046 93 K CA 0.883 57.170 56.287 -0.000 0.000 0.952 93 K CB -0.146 32.353 32.500 -0.001 0.000 0.753 93 K HN 0.513 nan 8.250 nan 0.000 0.466 94 A N 0.202 123.023 122.820 0.002 0.000 2.574 94 A HA 0.366 4.688 4.320 0.003 0.000 0.283 94 A C 0.706 178.292 177.584 0.003 0.000 1.270 94 A CA 0.199 52.238 52.037 0.003 0.000 0.945 94 A CB 0.064 19.066 19.000 0.004 0.000 1.127 94 A HN 0.251 nan 8.150 nan 0.000 0.522 95 G N -0.257 108.545 108.800 0.003 0.000 2.256 95 G HA2 -0.181 3.781 3.960 0.003 0.000 0.272 95 G HA3 -0.181 3.781 3.960 0.003 0.000 0.272 95 G C -0.330 174.573 174.900 0.005 0.000 1.076 95 G CA 0.508 45.610 45.100 0.003 0.000 0.882 95 G HN 0.650 nan 8.290 nan 0.000 0.497 96 L N -0.416 120.810 121.223 0.004 0.000 2.438 96 L HA 0.750 5.092 4.340 0.003 0.000 0.270 96 L C 0.702 177.576 176.870 0.006 0.000 0.972 96 L CA -0.575 54.269 54.840 0.006 0.000 0.831 96 L CB 1.843 43.907 42.059 0.007 0.000 1.273 96 L HN 0.388 nan 8.230 nan 0.000 0.405 97 A N 2.054 124.879 122.820 0.008 0.000 2.292 97 A HA 0.802 5.124 4.320 0.003 0.000 0.265 97 A C -0.090 177.499 177.584 0.009 0.000 1.133 97 A CA -0.019 52.022 52.037 0.007 0.000 0.807 97 A CB 0.529 19.535 19.000 0.010 0.000 1.102 97 A HN 0.622 nan 8.150 nan 0.000 0.502 98 T N 0.719 115.278 114.554 0.008 0.000 3.071 98 T HA 0.462 4.814 4.350 0.003 0.000 0.311 98 T C -1.053 173.651 174.700 0.007 0.000 1.042 98 T CA -0.243 61.861 62.100 0.007 0.000 1.028 98 T CB 0.772 69.640 68.868 0.000 0.000 1.068 98 T HN 0.396 nan 8.240 nan 0.000 0.451 99 I N 3.991 124.570 120.570 0.013 0.000 2.378 99 I HA 0.526 4.698 4.170 0.003 0.000 0.291 99 I C -0.293 175.825 176.117 0.001 0.000 0.992 99 I CA -1.050 60.257 61.300 0.011 0.000 1.154 99 I CB 1.221 39.243 38.000 0.037 0.000 1.315 99 I HN 0.577 nan 8.210 nan 0.000 0.448 100 I N 5.152 125.712 120.570 -0.016 0.000 2.493 100 I HA 0.487 4.659 4.170 0.003 0.000 0.298 100 I C 0.550 176.643 176.117 -0.040 0.000 0.998 100 I CA -0.146 61.140 61.300 -0.023 0.000 1.137 100 I CB 2.118 40.103 38.000 -0.026 0.000 1.310 100 I HN 0.688 nan 8.210 nan 0.000 0.445 101 T N 1.841 116.370 114.554 -0.042 0.000 2.916 101 T HA 0.613 4.965 4.350 0.003 0.000 0.292 101 T C -0.955 173.706 174.700 -0.065 0.000 1.055 101 T CA -0.813 61.250 62.100 -0.061 0.000 1.009 101 T CB 1.801 70.628 68.868 -0.067 0.000 1.118 101 T HN 0.492 nan 8.240 nan 0.000 0.497 102 N N 0.506 119.163 118.700 -0.072 0.000 2.461 102 N HA 0.340 5.082 4.740 0.003 0.000 0.284 102 N C 0.362 175.827 175.510 -0.076 0.000 1.049 102 N CA -0.322 52.684 53.050 -0.075 0.000 0.889 102 N CB 2.058 40.511 38.487 -0.058 0.000 1.365 102 N HN 0.707 nan 8.380 nan 0.000 0.499 103 S N 2.294 117.942 115.700 -0.088 0.000 2.556 103 S HA 0.083 4.555 4.470 0.003 0.000 0.216 103 S C -0.038 174.515 174.600 -0.079 0.000 0.970 103 S CA -0.222 57.931 58.200 -0.079 0.000 0.912 103 S CB -0.909 62.244 63.200 -0.078 0.000 0.790 103 S HN 0.699 nan 8.310 nan 0.000 0.504 104 N N 3.377 122.032 118.700 -0.076 0.000 2.702 104 N HA -0.182 4.560 4.740 0.003 0.000 0.255 104 N C -0.594 174.849 175.510 -0.112 0.000 0.983 104 N CA 0.763 53.768 53.050 -0.074 0.000 0.768 104 N CB -1.211 37.238 38.487 -0.063 0.000 0.918 104 N HN 0.478 nan 8.380 nan 0.000 0.540 105 E N -2.768 117.362 120.200 -0.116 0.000 2.660 105 E HA -0.269 4.083 4.350 0.003 0.000 0.260 105 E C -0.569 175.936 176.600 -0.158 0.000 1.122 105 E CA 1.352 57.660 56.400 -0.154 0.000 0.755 105 E CB -1.320 28.189 29.700 -0.318 0.000 1.345 105 E HN 0.764 nan 8.360 nan 0.000 0.421 106 D N -1.376 118.959 120.400 -0.109 0.000 2.502 106 D HA 0.539 5.181 4.640 0.003 0.000 0.249 106 D C 0.760 177.025 176.300 -0.058 0.000 1.092 106 D CA 0.310 54.258 54.000 -0.087 0.000 0.839 106 D CB 1.281 42.034 40.800 -0.078 0.000 1.264 106 D HN -0.013 nan 8.370 nan 0.000 0.511 107 A N 2.458 125.252 122.820 -0.044 0.000 1.968 107 A HA -0.069 4.253 4.320 0.003 0.000 0.217 107 A C 1.938 179.510 177.584 -0.020 0.000 1.169 107 A CA 1.408 53.429 52.037 -0.027 0.000 0.638 107 A CB -0.536 18.455 19.000 -0.016 0.000 0.812 107 A HN 0.654 nan 8.150 nan 0.000 0.446 108 T N 0.405 114.945 114.554 -0.022 0.000 2.652 108 T HA -0.156 4.196 4.350 0.003 0.000 0.267 108 T C 2.044 176.734 174.700 -0.016 0.000 1.039 108 T CA 2.127 64.217 62.100 -0.016 0.000 1.153 108 T CB -0.708 68.149 68.868 -0.018 0.000 0.863 108 T HN 0.603 nan 8.240 nan 0.000 0.428 109 T N 2.367 116.904 114.554 -0.028 0.000 2.652 109 T HA -0.099 4.253 4.350 0.003 0.000 0.267 109 T C 1.972 176.657 174.700 -0.026 0.000 1.039 109 T CA 1.481 63.561 62.100 -0.033 0.000 1.153 109 T CB -0.446 68.394 68.868 -0.047 0.000 0.863 109 T HN 0.302 nan 8.240 nan 0.000 0.428 110 M N 1.133 120.717 119.600 -0.027 0.000 2.086 110 M HA -0.142 4.340 4.480 0.003 0.000 0.261 110 M C 2.552 178.854 176.300 0.003 0.000 1.067 110 M CA 1.821 57.111 55.300 -0.018 0.000 1.116 110 M CB -0.323 32.263 32.600 -0.024 0.000 1.348 110 M HN 0.289 nan 8.290 nan 0.000 0.407 111 S N 0.083 115.785 115.700 0.004 0.000 2.359 111 S HA -0.161 4.311 4.470 0.003 0.000 0.222 111 S C 1.970 176.589 174.600 0.031 0.000 1.038 111 S CA 2.032 60.241 58.200 0.015 0.000 1.051 111 S CB -1.199 62.007 63.200 0.010 0.000 0.944 111 S HN 0.730 nan 8.310 nan 0.000 0.433 112 G N 0.409 109.225 108.800 0.028 0.000 2.574 112 G HA2 -0.262 3.700 3.960 0.003 0.000 0.220 112 G HA3 -0.262 3.700 3.960 0.003 0.000 0.220 112 G C 1.754 176.703 174.900 0.081 0.000 1.173 112 G CA 1.437 46.565 45.100 0.048 0.000 0.772 112 G HN 0.581 nan 8.290 nan 0.000 0.585 113 S N 0.088 115.816 115.700 0.046 0.000 2.353 113 S HA -0.039 4.433 4.470 0.003 0.000 0.222 113 S C 2.404 177.074 174.600 0.117 0.000 1.035 113 S CA 1.145 59.382 58.200 0.061 0.000 1.025 113 S CB -0.316 62.885 63.200 0.002 0.000 0.902 113 S HN 0.339 nan 8.310 nan 0.000 0.440 114 L N 1.280 122.547 121.223 0.074 0.000 1.990 114 L HA -0.214 4.128 4.340 0.003 0.000 0.213 114 L C 2.697 179.620 176.870 0.089 0.000 1.072 114 L CA 1.867 56.749 54.840 0.069 0.000 0.755 114 L CB -0.564 41.520 42.059 0.041 0.000 0.889 114 L HN 0.424 nan 8.230 nan 0.000 0.432 115 E N -0.302 119.952 120.200 0.089 0.000 2.070 115 E HA -0.310 4.042 4.350 0.003 0.000 0.197 115 E C 2.159 178.833 176.600 0.123 0.000 1.004 115 E CA 1.883 58.334 56.400 0.086 0.000 0.805 115 E CB -0.196 29.553 29.700 0.082 0.000 0.744 115 E HN 0.380 nan 8.360 nan 0.000 0.451 116 F N 0.985 120.964 119.950 0.048 0.000 2.046 116 F HA -0.191 4.336 4.527 -0.002 0.000 0.297 116 F C 2.158 178.030 175.800 0.121 0.000 1.123 116 F CA 1.579 59.631 58.000 0.086 0.000 1.199 116 F CB -0.261 38.751 39.000 0.018 0.000 0.972 116 F HN -0.003 nan 8.300 nan 0.000 0.474 117 L N -0.691 120.706 121.223 0.291 0.000 2.191 117 L HA -0.220 4.122 4.340 0.003 0.000 0.212 117 L C 2.481 179.388 176.870 0.062 0.000 1.103 117 L CA 1.716 56.668 54.840 0.186 0.000 0.769 117 L CB -0.819 41.340 42.059 0.168 0.000 0.908 117 L HN 0.292 nan 8.230 nan 0.000 0.438 118 T N -1.663 112.911 114.554 0.034 0.000 2.896 118 T HA -0.092 4.260 4.350 0.003 0.000 0.263 118 T C 2.007 176.671 174.700 -0.061 0.000 1.050 118 T CA 1.406 63.503 62.100 -0.005 0.000 1.140 118 T CB 0.038 68.906 68.868 0.001 0.000 0.877 118 T HN 0.340 nan 8.240 nan 0.000 0.457 119 S N 0.244 115.881 115.700 -0.104 0.000 2.442 119 S HA -0.080 4.391 4.470 0.003 0.000 0.236 119 S C 1.025 175.383 174.600 -0.404 0.000 1.007 119 S CA 0.994 59.057 58.200 -0.229 0.000 0.965 119 S CB -0.332 62.714 63.200 -0.258 0.000 0.773 119 S HN 0.676 nan 8.310 nan 0.000 0.504 120 H N 0.152 119.044 119.070 -0.296 0.000 2.487 120 H HA 0.411 4.968 4.556 0.003 0.000 0.290 120 H C 1.265 176.523 175.328 -0.117 0.000 1.081 120 H CA -0.093 55.807 56.048 -0.247 0.000 1.116 120 H CB -0.167 29.372 29.762 -0.371 0.000 1.560 120 H HN 0.343 nan 8.280 nan 0.000 0.548 121 G N 1.488 110.264 108.800 -0.041 0.000 2.356 121 G HA2 -0.295 3.667 3.960 0.003 0.000 0.296 121 G HA3 -0.295 3.667 3.960 0.003 0.000 0.296 121 G C 0.509 175.415 174.900 0.010 0.000 1.022 121 G CA 0.481 45.569 45.100 -0.021 0.000 0.961 121 G HN 0.513 nan 8.290 nan 0.000 0.510 122 V N -2.924 117.007 119.914 0.029 0.000 2.811 122 V HA 0.533 4.655 4.120 0.003 0.000 0.302 122 V C 1.267 177.373 176.094 0.020 0.000 1.063 122 V CA 0.536 62.857 62.300 0.033 0.000 1.088 122 V CB 1.104 32.957 31.823 0.051 0.000 0.982 122 V HN 0.144 nan 8.190 nan 0.000 0.485 123 D N 3.364 123.775 120.400 0.018 0.000 2.077 123 D HA 0.181 4.823 4.640 0.003 0.000 0.197 123 D C 1.075 177.384 176.300 0.014 0.000 0.983 123 D CA 1.985 55.992 54.000 0.012 0.000 0.841 123 D CB -0.525 40.281 40.800 0.011 0.000 0.992 123 D HN 0.935 nan 8.370 nan 0.000 0.450 124 G N -0.777 108.033 108.800 0.017 0.000 2.552 124 G HA2 0.674 4.635 3.960 0.003 0.000 0.324 124 G HA3 0.674 4.635 3.960 0.003 0.000 0.324 124 G C -0.850 174.063 174.900 0.022 0.000 1.217 124 G CA -0.542 44.569 45.100 0.018 0.000 0.989 124 G HN 0.100 nan 8.290 nan 0.000 0.490 125 I N 0.474 121.058 120.570 0.022 0.000 2.512 125 I HA 0.315 4.486 4.170 0.003 0.000 0.287 125 I C -0.934 175.196 176.117 0.023 0.000 1.069 125 I CA -0.429 60.885 61.300 0.025 0.000 1.056 125 I CB 2.219 40.236 38.000 0.027 0.000 1.229 125 I HN 0.190 nan 8.210 nan 0.000 0.429 126 I N 5.639 126.222 120.570 0.022 0.000 2.336 126 I HA 0.412 4.584 4.170 0.003 0.000 0.292 126 I C -0.393 175.736 176.117 0.021 0.000 0.991 126 I CA -0.351 60.964 61.300 0.024 0.000 1.227 126 I CB 1.777 39.791 38.000 0.024 0.000 1.366 126 I HN 0.562 nan 8.210 nan 0.000 0.466 127 C N 6.428 125.743 119.300 0.025 0.000 2.888 127 C HA 0.651 5.113 4.460 0.003 0.000 0.308 127 C C -0.691 174.314 174.990 0.025 0.000 1.213 127 C CA -0.405 58.622 59.018 0.015 0.000 1.461 127 C CB 1.531 29.279 27.740 0.014 0.000 1.934 127 C HN 0.508 nan 8.230 nan 0.000 0.474 128 V N 7.249 127.161 119.914 -0.003 0.000 2.304 128 V HA 0.387 4.509 4.120 0.003 0.000 0.269 128 V C -1.845 174.243 176.094 -0.009 0.000 1.036 128 V CA -0.890 61.415 62.300 0.008 0.000 0.840 128 V CB 1.073 32.859 31.823 -0.061 0.000 1.036 128 V HN 0.826 nan 8.190 nan 0.000 0.466 129 P HA 0.142 nan 4.420 nan 0.000 0.280 129 P C -0.600 176.712 177.300 0.020 0.000 1.244 129 P CA -0.353 62.758 63.100 0.018 0.000 0.784 129 P CB 0.916 32.634 31.700 0.031 0.000 0.913 130 N N 2.545 121.251 118.700 0.010 0.000 2.414 130 N HA 0.024 4.765 4.740 0.003 0.000 0.256 130 N C 0.899 176.422 175.510 0.020 0.000 1.029 130 N CA -0.098 52.961 53.050 0.016 0.000 0.948 130 N CB 0.607 39.093 38.487 -0.002 0.000 1.102 130 N HN 0.288 nan 8.380 nan 0.000 0.496 131 E N 1.977 122.195 120.200 0.030 0.000 2.284 131 E HA -0.216 4.136 4.350 0.003 0.000 0.200 131 E C 0.096 176.708 176.600 0.020 0.000 1.008 131 E CA 1.294 57.710 56.400 0.028 0.000 0.829 131 E CB 0.181 29.901 29.700 0.033 0.000 0.744 131 E HN 0.702 nan 8.360 nan 0.000 0.491 132 E N -0.954 119.256 120.200 0.016 0.000 2.365 132 E HA -0.003 4.349 4.350 0.003 0.000 0.188 132 E C 0.299 176.904 176.600 0.009 0.000 1.102 132 E CA -0.211 56.195 56.400 0.011 0.000 0.927 132 E CB 0.233 29.937 29.700 0.007 0.000 1.073 132 E HN 0.219 nan 8.360 nan 0.000 0.467 133 C N -0.507 118.799 119.300 0.011 0.000 3.785 133 C HA 0.348 4.810 4.460 0.003 0.000 0.312 133 C C 2.259 177.256 174.990 0.013 0.000 1.566 133 C CA -0.069 58.956 59.018 0.010 0.000 1.837 133 C CB -0.194 27.550 27.740 0.008 0.000 2.826 133 C HN 0.588 nan 8.230 nan 0.000 0.667 134 A N 2.331 125.160 122.820 0.014 0.000 1.884 134 A HA -0.250 4.072 4.320 0.003 0.000 0.219 134 A C 1.944 179.536 177.584 0.014 0.000 1.197 134 A CA 2.371 54.417 52.037 0.016 0.000 0.637 134 A CB -0.531 18.479 19.000 0.016 0.000 0.827 134 A HN 0.657 nan 8.150 nan 0.000 0.450 135 N N -0.665 118.042 118.700 0.012 0.000 2.058 135 N HA -0.194 4.548 4.740 0.003 0.000 0.191 135 N C 1.981 177.498 175.510 0.010 0.000 1.037 135 N CA 1.634 54.690 53.050 0.010 0.000 0.848 135 N CB -0.561 37.931 38.487 0.009 0.000 1.021 135 N HN 0.747 nan 8.380 nan 0.000 0.422 136 Q N 0.670 120.476 119.800 0.011 0.000 2.124 136 Q HA -0.058 4.284 4.340 0.003 0.000 0.202 136 Q C 2.190 178.198 176.000 0.013 0.000 0.977 136 Q CA 0.856 56.666 55.803 0.011 0.000 0.850 136 Q CB -0.033 28.713 28.738 0.013 0.000 0.901 136 Q HN 0.339 nan 8.270 nan 0.000 0.429 137 L N 0.485 121.717 121.223 0.014 0.000 2.083 137 L HA -0.193 4.148 4.340 0.003 0.000 0.209 137 L C 2.433 179.311 176.870 0.014 0.000 1.083 137 L CA 1.050 55.899 54.840 0.015 0.000 0.752 137 L CB -0.299 41.770 42.059 0.017 0.000 0.899 137 L HN 0.210 nan 8.230 nan 0.000 0.433 138 E N 0.535 120.743 120.200 0.013 0.000 2.049 138 E HA -0.254 4.098 4.350 0.003 0.000 0.198 138 E C 1.781 178.387 176.600 0.010 0.000 1.007 138 E CA 1.765 58.172 56.400 0.012 0.000 0.809 138 E CB -0.219 29.487 29.700 0.011 0.000 0.749 138 E HN 0.404 nan 8.360 nan 0.000 0.450 139 D N -0.168 120.237 120.400 0.009 0.000 2.149 139 D HA -0.173 4.469 4.640 0.003 0.000 0.198 139 D C 2.161 178.465 176.300 0.006 0.000 0.990 139 D CA 0.704 54.708 54.000 0.007 0.000 0.839 139 D CB -0.243 40.560 40.800 0.006 0.000 0.948 139 D HN 0.248 nan 8.370 nan 0.000 0.460 140 L N 0.566 121.795 121.223 0.009 0.000 2.083 140 L HA -0.209 4.133 4.340 0.003 0.000 0.209 140 L C 2.730 179.605 176.870 0.008 0.000 1.083 140 L CA 1.078 55.923 54.840 0.009 0.000 0.752 140 L CB -0.334 41.732 42.059 0.013 0.000 0.899 140 L HN 0.061 nan 8.230 nan 0.000 0.433 141 Q N 0.431 120.237 119.800 0.010 0.000 2.050 141 Q HA -0.272 4.070 4.340 0.003 0.000 0.202 141 Q C 2.164 178.168 176.000 0.007 0.000 0.980 141 Q CA 1.714 57.523 55.803 0.010 0.000 0.840 141 Q CB 0.049 28.794 28.738 0.011 0.000 0.898 141 Q HN 0.365 nan 8.270 nan 0.000 0.424 142 K N 0.021 120.424 120.400 0.006 0.000 2.218 142 K HA -0.168 4.154 4.320 0.003 0.000 0.205 142 K C 0.819 177.420 176.600 0.002 0.000 1.046 142 K CA 1.075 57.365 56.287 0.004 0.000 0.933 142 K CB 0.042 32.545 32.500 0.004 0.000 0.728 142 K HN 0.363 nan 8.250 nan 0.000 0.454 146 P HA 0.151 nan 4.420 nan 0.000 0.258 146 P C -0.480 176.830 177.300 0.015 0.000 1.214 146 P CA -0.070 63.038 63.100 0.012 0.000 0.872 146 P CB -0.164 31.543 31.700 0.011 0.000 0.890 147 V N 2.393 122.317 119.914 0.017 0.000 2.581 147 V HA 0.695 4.817 4.120 0.003 0.000 0.303 147 V C -0.298 175.809 176.094 0.022 0.000 1.041 147 V CA -0.929 61.383 62.300 0.020 0.000 0.907 147 V CB 2.319 34.153 31.823 0.020 0.000 0.994 147 V HN 0.073 nan 8.190 nan 0.000 0.442 148 V N 5.157 125.086 119.914 0.025 0.000 2.531 148 V HA 0.474 4.595 4.120 0.003 0.000 0.301 148 V C -0.169 175.947 176.094 0.036 0.000 1.034 148 V CA -0.573 61.745 62.300 0.030 0.000 0.865 148 V CB 1.672 33.513 31.823 0.030 0.000 0.995 148 V HN 0.860 nan 8.190 nan 0.000 0.424 149 L N 5.439 126.687 121.223 0.041 0.000 2.290 149 L HA 0.659 5.001 4.340 0.003 0.000 0.284 149 L C -0.021 176.889 176.870 0.067 0.000 1.078 149 L CA -0.570 54.301 54.840 0.051 0.000 0.815 149 L CB 1.202 43.291 42.059 0.049 0.000 1.162 149 L HN 0.576 nan 8.230 nan 0.000 0.435 150 V N -1.472 118.493 119.914 0.085 0.000 2.994 150 V HA 0.546 4.668 4.120 0.003 0.000 0.318 150 V C 0.294 176.491 176.094 0.172 0.000 1.085 150 V CA -0.397 61.974 62.300 0.119 0.000 0.998 150 V CB 1.587 33.482 31.823 0.121 0.000 1.063 150 V HN 0.884 nan 8.190 nan 0.000 0.447 151 D N 0.458 120.982 120.400 0.207 0.000 4.356 151 D HA -0.246 4.396 4.640 0.003 0.000 0.223 151 D C 0.794 177.209 176.300 0.191 0.000 1.133 151 D CA 2.665 56.822 54.000 0.262 0.000 2.270 151 D CB -0.547 40.528 40.800 0.459 0.000 1.185 151 D HN 0.877 nan 8.370 nan 0.000 0.408 152 R N 0.688 121.294 120.500 0.177 0.000 2.596 152 R HA 0.641 4.983 4.340 0.003 0.000 0.267 152 R C -0.235 176.120 176.300 0.092 0.000 1.026 152 R CA -0.424 55.751 56.100 0.125 0.000 1.087 152 R CB 1.317 31.689 30.300 0.120 0.000 1.132 152 R HN 0.187 nan 8.270 nan 0.000 0.531 153 E N 1.070 121.314 120.200 0.073 0.000 2.277 153 E HA 0.298 4.650 4.350 0.003 0.000 0.266 153 E C -0.844 175.785 176.600 0.047 0.000 0.901 153 E CA -0.771 55.664 56.400 0.058 0.000 0.782 153 E CB 1.745 31.477 29.700 0.053 0.000 1.228 153 E HN 0.284 nan 8.360 nan 0.000 0.424 154 L N 3.852 125.099 121.223 0.040 0.000 2.380 154 L HA 0.155 4.497 4.340 0.003 0.000 0.273 154 L C -1.215 175.673 176.870 0.030 0.000 1.138 154 L CA -1.174 53.686 54.840 0.033 0.000 0.832 154 L CB 0.537 42.613 42.059 0.028 0.000 1.124 154 L HN 0.458 nan 8.230 nan 0.000 0.454 155 P HA -0.002 nan 4.420 nan 0.000 0.233 155 P C 0.682 177.994 177.300 0.020 0.000 1.167 155 P CA 0.407 63.520 63.100 0.023 0.000 0.770 155 P CB 0.430 32.143 31.700 0.022 0.000 0.837 156 G N 0.151 108.962 108.800 0.019 0.000 3.022 156 G HA2 0.137 4.099 3.960 0.003 0.000 0.157 156 G HA3 0.137 4.099 3.960 0.003 0.000 0.157 156 G C -0.153 174.756 174.900 0.016 0.000 1.468 156 G CA -0.366 44.743 45.100 0.016 0.000 1.058 156 G HN 0.014 nan 8.290 nan 0.000 0.581 160 I N 5.054 125.636 120.570 0.020 0.000 2.598 160 I HA 0.312 4.484 4.170 0.003 0.000 0.284 160 I C -2.468 173.664 176.117 0.025 0.000 1.140 160 I CA -1.701 59.612 61.300 0.022 0.000 1.420 160 I CB -0.076 37.938 38.000 0.023 0.000 1.387 160 I HN 0.175 nan 8.210 nan 0.000 0.553 161 P HA 0.075 nan 4.420 nan 0.000 0.264 161 P C -0.614 176.706 177.300 0.033 0.000 1.193 161 P CA -0.140 62.976 63.100 0.027 0.000 0.763 161 P CB 0.351 32.065 31.700 0.025 0.000 0.810 162 T N -0.266 114.311 114.554 0.037 0.000 2.861 162 T HA 0.763 5.115 4.350 0.003 0.000 0.287 162 T C -0.763 173.967 174.700 0.050 0.000 1.003 162 T CA -1.008 61.120 62.100 0.047 0.000 0.977 162 T CB 1.799 70.697 68.868 0.050 0.000 0.996 162 T HN 0.317 nan 8.240 nan 0.000 0.448 163 A N 2.891 125.746 122.820 0.059 0.000 2.291 163 A HA 0.824 5.146 4.320 0.003 0.000 0.311 163 A C 0.410 178.044 177.584 0.084 0.000 1.224 163 A CA -0.702 51.373 52.037 0.063 0.000 0.821 163 A CB 0.575 19.609 19.000 0.057 0.000 1.172 163 A HN 1.295 nan 8.150 nan 0.000 0.494 164 T N -0.728 113.878 114.554 0.086 0.000 2.887 164 T HA 0.772 5.124 4.350 0.003 0.000 0.292 164 T C 0.154 174.917 174.700 0.106 0.000 1.087 164 T CA -0.082 62.081 62.100 0.106 0.000 1.009 164 T CB 1.310 70.236 68.868 0.097 0.000 1.203 164 T HN 1.350 nan 8.240 nan 0.000 0.518 165 S N 1.081 116.856 115.700 0.125 0.000 2.585 165 S HA 0.462 4.934 4.470 0.003 0.000 0.277 165 S C -0.263 174.403 174.600 0.110 0.000 1.241 165 S CA -0.797 57.475 58.200 0.121 0.000 1.041 165 S CB 0.543 63.833 63.200 0.150 0.000 0.987 165 S HN 0.877 nan 8.310 nan 0.000 0.512 166 N N 2.376 121.135 118.700 0.099 0.000 2.457 166 N HA 0.440 5.182 4.740 0.003 0.000 0.250 166 N C -2.034 173.544 175.510 0.113 0.000 0.982 166 N CA -2.450 50.656 53.050 0.092 0.000 0.941 166 N CB 1.535 40.065 38.487 0.071 0.000 1.120 166 N HN 0.383 nan 8.380 nan 0.000 0.505 167 P HA -0.015 nan 4.420 nan 0.000 0.255 167 P C 0.903 178.304 177.300 0.168 0.000 1.248 167 P CA 0.256 63.476 63.100 0.200 0.000 0.807 167 P CB 0.591 32.445 31.700 0.257 0.000 1.150 168 Q N 1.056 120.924 119.800 0.112 0.000 2.050 168 Q HA -0.085 4.256 4.340 0.003 0.000 0.202 168 Q C -0.841 175.209 176.000 0.084 0.000 0.980 168 Q CA 2.312 58.168 55.803 0.087 0.000 0.840 168 Q CB -1.782 26.989 28.738 0.055 0.000 0.898 168 Q HN 0.212 nan 8.270 nan 0.000 0.424 169 P HA -0.064 nan 4.420 nan 0.000 0.216 169 P C 1.280 178.622 177.300 0.070 0.000 1.153 169 P CA 1.929 65.067 63.100 0.064 0.000 0.848 169 P CB -0.613 31.119 31.700 0.054 0.000 0.787 170 G N 0.037 108.880 108.800 0.072 0.000 2.421 170 G HA2 -0.238 3.724 3.960 0.003 0.000 0.216 170 G HA3 -0.238 3.724 3.960 0.003 0.000 0.216 170 G C 1.566 176.537 174.900 0.118 0.000 1.171 170 G CA 0.670 45.801 45.100 0.051 0.000 0.775 170 G HN 0.219 nan 8.290 nan 0.000 0.543 171 I N 1.487 122.187 120.570 0.217 0.000 2.163 171 I HA -0.220 3.952 4.170 0.003 0.000 0.243 171 I C 3.334 179.588 176.117 0.228 0.000 1.085 171 I CA 1.056 62.562 61.300 0.343 0.000 1.347 171 I CB -0.305 37.884 38.000 0.315 0.000 1.044 171 I HN 0.254 nan 8.210 nan 0.000 0.408 172 A N 0.761 123.654 122.820 0.121 0.000 1.908 172 A HA -0.214 4.108 4.320 0.003 0.000 0.218 172 A C 2.516 180.142 177.584 0.069 0.000 1.181 172 A CA 2.143 54.219 52.037 0.064 0.000 0.627 172 A CB -0.865 18.159 19.000 0.039 0.000 0.818 172 A HN 0.462 nan 8.150 nan 0.000 0.445 173 A N -0.526 122.340 122.820 0.077 0.000 1.929 173 A HA 0.281 4.603 4.320 0.003 0.000 0.216 173 A C 2.467 180.076 177.584 0.042 0.000 1.176 173 A CA 1.755 53.831 52.037 0.065 0.000 0.628 173 A CB -0.875 18.170 19.000 0.076 0.000 0.816 173 A HN 0.996 nan 8.150 nan 0.000 0.444 174 A N -0.325 122.532 122.820 0.061 0.000 1.877 174 A HA -0.006 4.316 4.320 0.003 0.000 0.216 174 A C 2.220 179.898 177.584 0.157 0.000 1.186 174 A CA 1.805 53.868 52.037 0.043 0.000 0.620 174 A CB -0.995 18.012 19.000 0.012 0.000 0.822 174 A HN 0.368 nan 8.150 nan 0.000 0.443 175 V N 0.162 120.225 119.914 0.248 0.000 2.255 175 V HA -0.247 3.874 4.120 0.003 0.000 0.247 175 V C 2.630 178.733 176.094 0.015 0.000 1.051 175 V CA 2.200 64.591 62.300 0.152 0.000 1.018 175 V CB -0.807 31.041 31.823 0.042 0.000 0.641 175 V HN 0.510 nan 8.190 nan 0.000 0.445 176 E N -0.093 120.092 120.200 -0.025 0.000 2.086 176 E HA -0.268 4.084 4.350 0.003 0.000 0.200 176 E C 2.109 178.603 176.600 -0.177 0.000 1.012 176 E CA 1.674 57.994 56.400 -0.132 0.000 0.812 176 E CB -0.495 29.173 29.700 -0.053 0.000 0.743 176 E HN 0.471 nan 8.360 nan 0.000 0.453 177 L N 0.518 121.733 121.223 -0.014 0.000 2.093 177 L HA -0.107 4.235 4.340 0.003 0.000 0.208 177 L C 2.318 179.209 176.870 0.035 0.000 1.085 177 L CA 1.252 56.125 54.840 0.054 0.000 0.755 177 L CB -0.464 41.608 42.059 0.022 0.000 0.904 177 L HN 0.085 nan 8.230 nan 0.000 0.435 178 L N -0.548 120.692 121.223 0.028 0.000 2.046 178 L HA -0.192 4.150 4.340 0.003 0.000 0.208 178 L C 2.713 179.593 176.870 0.017 0.000 1.077 178 L CA 1.281 56.150 54.840 0.048 0.000 0.747 178 L CB -1.101 41.026 42.059 0.113 0.000 0.896 178 L HN 0.356 nan 8.230 nan 0.000 0.432 179 A N -0.402 122.390 122.820 -0.047 0.000 1.883 179 A HA -0.262 4.059 4.320 0.003 0.000 0.217 179 A C 2.021 179.571 177.584 -0.057 0.000 1.186 179 A CA 1.896 53.879 52.037 -0.090 0.000 0.624 179 A CB -1.051 17.845 19.000 -0.173 0.000 0.822 179 A HN 0.512 nan 8.150 nan 0.000 0.444 180 H N -0.460 118.627 119.070 0.028 0.000 2.421 180 H HA -0.032 4.526 4.556 0.003 0.000 0.298 180 H C 1.274 176.616 175.328 0.024 0.000 1.087 180 H CA 1.115 57.179 56.048 0.026 0.000 1.330 180 H CB 0.065 29.846 29.762 0.032 0.000 1.388 180 H HN 0.443 nan 8.280 nan 0.000 0.526 181 N N 0.855 119.636 118.700 0.135 0.000 2.322 181 N HA -0.077 4.665 4.740 0.003 0.000 0.194 181 N C -0.011 175.532 175.510 0.055 0.000 1.126 181 N CA 0.124 53.225 53.050 0.085 0.000 0.845 181 N CB 0.260 38.788 38.487 0.067 0.000 0.976 181 N HN 0.321 nan 8.380 nan 0.000 0.475 182 N N 1.031 119.762 118.700 0.051 0.000 2.714 182 N HA -0.232 4.509 4.740 0.003 0.000 0.252 182 N C -0.582 174.947 175.510 0.032 0.000 1.014 182 N CA 0.561 53.632 53.050 0.035 0.000 0.735 182 N CB -1.015 37.491 38.487 0.032 0.000 0.924 182 N HN 0.280 nan 8.380 nan 0.000 0.540 183 A N 0.754 123.596 122.820 0.037 0.000 3.293 183 A HA 0.517 4.839 4.320 0.003 0.000 0.282 183 A C 0.116 177.728 177.584 0.047 0.000 1.394 183 A CA -0.397 51.662 52.037 0.036 0.000 1.118 183 A CB 0.042 19.063 19.000 0.036 0.000 1.133 183 A HN 0.347 nan 8.150 nan 0.000 0.627 184 L N 0.637 121.884 121.223 0.040 0.000 2.301 184 L HA 0.561 4.902 4.340 0.003 0.000 0.264 184 L C -2.178 174.715 176.870 0.038 0.000 1.016 184 L CA -2.494 52.374 54.840 0.047 0.000 0.821 184 L CB 2.244 44.325 42.059 0.035 0.000 1.346 184 L HN 0.208 nan 8.230 nan 0.000 0.429 185 P HA 0.273 nan 4.420 nan 0.000 0.274 185 P C -0.935 176.420 177.300 0.091 0.000 1.237 185 P CA -0.165 62.973 63.100 0.063 0.000 0.793 185 P CB 0.958 32.691 31.700 0.055 0.000 0.977 186 I N 0.288 120.941 120.570 0.138 0.000 2.385 186 I HA 0.398 4.570 4.170 0.003 0.000 0.294 186 I C 1.047 177.264 176.117 0.167 0.000 0.988 186 I CA -0.484 60.931 61.300 0.191 0.000 1.265 186 I CB 1.481 39.673 38.000 0.319 0.000 1.388 186 I HN 0.335 nan 8.210 nan 0.000 0.480 187 G N 5.240 114.110 108.800 0.117 0.000 2.415 187 G HA2 0.337 4.299 3.960 0.003 0.000 0.317 187 G HA3 0.337 4.299 3.960 0.003 0.000 0.317 187 G C -1.320 173.586 174.900 0.011 0.000 1.152 187 G CA -0.260 44.879 45.100 0.065 0.000 0.956 187 G HN 0.511 nan 8.290 nan 0.000 0.458 188 Y N 3.524 123.676 120.300 -0.247 0.000 2.326 188 Y HA 0.563 5.115 4.550 0.003 0.000 0.337 188 Y C -0.495 175.243 175.900 -0.269 0.000 1.023 188 Y CA -1.142 56.644 58.100 -0.522 0.000 1.143 188 Y CB 1.438 38.966 38.460 -1.554 0.000 1.183 188 Y HN 0.345 nan 8.280 nan 0.000 0.485 189 L N 7.699 128.469 121.223 -0.755 0.000 2.297 189 L HA 0.325 4.667 4.340 0.003 0.000 0.277 189 L C 0.102 176.538 176.870 -0.723 0.000 1.040 189 L CA -0.444 54.118 54.840 -0.463 0.000 0.867 189 L CB 0.345 42.219 42.059 -0.308 0.000 1.244 189 L HN 0.885 nan 8.230 nan 0.000 0.433 190 S N 2.715 118.118 115.700 -0.494 0.000 2.596 190 S HA 0.496 4.968 4.470 0.003 0.000 0.260 190 S C 0.475 174.942 174.600 -0.220 0.000 1.336 190 S CA -0.097 57.905 58.200 -0.329 0.000 0.993 190 S CB 1.462 64.662 63.200 0.000 0.000 0.923 190 S HN 0.566 nan 8.310 nan 0.000 0.567 191 G N 0.052 108.736 108.800 -0.192 0.000 2.568 191 G HA2 0.593 4.555 3.960 0.003 0.000 0.293 191 G HA3 0.593 4.555 3.960 0.003 0.000 0.293 191 G C -2.861 171.928 174.900 -0.186 0.000 1.347 191 G CA -2.033 42.945 45.100 -0.204 0.000 1.039 191 G HN 0.675 nan 8.290 nan 0.000 0.523 192 P HA -0.007 nan 4.420 nan 0.000 0.263 192 P C 0.528 177.768 177.300 -0.100 0.000 1.175 192 P CA 0.240 63.190 63.100 -0.249 0.000 0.761 192 P CB 0.586 32.013 31.700 -0.456 0.000 0.794 193 M N 1.920 121.491 119.600 -0.049 0.000 2.561 193 M HA -0.018 4.464 4.480 0.003 0.000 0.238 193 M C 0.440 176.743 176.300 0.006 0.000 1.131 193 M CA 0.961 56.249 55.300 -0.020 0.000 1.046 193 M CB -1.018 31.569 32.600 -0.021 0.000 1.532 193 M HN 0.328 nan 8.290 nan 0.000 0.497 194 D N -0.850 119.566 120.400 0.028 0.000 2.363 194 D HA 0.034 4.676 4.640 0.003 0.000 0.214 194 D C 0.495 176.831 176.300 0.060 0.000 1.093 194 D CA 0.032 54.062 54.000 0.051 0.000 0.837 194 D CB -0.317 40.530 40.800 0.078 0.000 0.948 194 D HN 0.173 nan 8.370 nan 0.000 0.507 195 T N -2.538 112.043 114.554 0.045 0.000 2.859 195 T HA 0.383 4.735 4.350 0.003 0.000 0.281 195 T C 1.360 176.081 174.700 0.034 0.000 1.005 195 T CA -0.262 61.868 62.100 0.051 0.000 1.025 195 T CB 1.933 70.832 68.868 0.053 0.000 0.977 195 T HN -0.030 nan 8.240 nan 0.000 0.458 196 S N 1.866 117.592 115.700 0.043 0.000 2.420 196 S HA -0.183 4.289 4.470 0.003 0.000 0.237 196 S C 1.951 176.570 174.600 0.031 0.000 1.023 196 S CA 1.648 59.870 58.200 0.037 0.000 0.991 196 S CB -1.224 62.004 63.200 0.047 0.000 0.792 196 S HN 0.799 nan 8.310 nan 0.000 0.488 197 T N 1.487 116.060 114.554 0.031 0.000 2.770 197 T HA 0.092 4.444 4.350 0.003 0.000 0.263 197 T C 1.928 176.611 174.700 -0.028 0.000 1.039 197 T CA 1.514 63.618 62.100 0.008 0.000 1.142 197 T CB -1.110 67.768 68.868 0.017 0.000 0.868 197 T HN 0.628 nan 8.240 nan 0.000 0.435 198 G N 1.081 109.861 108.800 -0.034 0.000 2.422 198 G HA2 -0.189 3.773 3.960 0.003 0.000 0.218 198 G HA3 -0.189 3.773 3.960 0.003 0.000 0.218 198 G C 1.744 176.640 174.900 -0.006 0.000 1.146 198 G CA 0.546 45.620 45.100 -0.044 0.000 0.769 198 G HN 0.481 nan 8.290 nan 0.000 0.547 199 R N 0.030 120.530 120.500 0.001 0.000 2.051 199 R HA 0.091 4.433 4.340 0.003 0.000 0.225 199 R C 2.391 178.696 176.300 0.008 0.000 1.155 199 R CA 0.868 56.972 56.100 0.007 0.000 0.945 199 R CB -0.595 29.710 30.300 0.008 0.000 0.840 199 R HN 0.225 nan 8.270 nan 0.000 0.432 200 E N 1.036 121.244 120.200 0.013 0.000 2.136 200 E HA -0.280 4.072 4.350 0.003 0.000 0.208 200 E C 2.041 178.653 176.600 0.019 0.000 1.035 200 E CA 1.783 58.195 56.400 0.020 0.000 0.838 200 E CB -0.048 29.672 29.700 0.033 0.000 0.748 200 E HN 0.318 nan 8.360 nan 0.000 0.459 201 R N -0.257 120.254 120.500 0.019 0.000 2.153 201 R HA -0.057 4.285 4.340 0.003 0.000 0.218 201 R C 2.434 178.704 176.300 -0.050 0.000 1.072 201 R CA 0.426 56.544 56.100 0.029 0.000 0.990 201 R CB -0.171 30.148 30.300 0.032 0.000 0.889 201 R HN 0.116 nan 8.270 nan 0.000 0.452 202 L N 1.500 122.708 121.223 -0.025 0.000 2.044 202 L HA -0.065 4.277 4.340 0.003 0.000 0.205 202 L C 1.783 178.615 176.870 -0.063 0.000 1.075 202 L CA 1.711 56.503 54.840 -0.081 0.000 0.747 202 L CB -0.174 41.907 42.059 0.038 0.000 0.903 202 L HN 0.050 nan 8.230 nan 0.000 0.435 203 E N -0.126 120.054 120.200 -0.032 0.000 2.048 203 E HA -0.276 4.076 4.350 0.003 0.000 0.202 203 E C 1.805 178.372 176.600 -0.056 0.000 1.021 203 E CA 1.777 58.156 56.400 -0.035 0.000 0.825 203 E CB -0.321 29.368 29.700 -0.018 0.000 0.756 203 E HN 0.552 nan 8.360 nan 0.000 0.454 204 D N 0.084 120.460 120.400 -0.040 0.000 2.149 204 D HA -0.164 4.478 4.640 0.003 0.000 0.198 204 D C 1.717 177.968 176.300 -0.083 0.000 0.990 204 D CA 0.791 54.770 54.000 -0.035 0.000 0.839 204 D CB -0.379 40.434 40.800 0.021 0.000 0.948 204 D HN 0.139 nan 8.370 nan 0.000 0.460 205 F N 1.676 121.437 119.950 -0.314 0.000 2.186 205 F HA -0.102 4.427 4.527 0.003 0.000 0.299 205 F C 2.006 177.604 175.800 -0.337 0.000 1.090 205 F CA 1.204 58.928 58.000 -0.460 0.000 1.307 205 F CB 0.090 38.473 39.000 -1.027 0.000 1.019 205 F HN -0.216 nan 8.300 nan 0.000 0.489 206 K N 0.467 120.668 120.400 -0.332 0.000 2.026 206 K HA -0.097 4.225 4.320 0.003 0.000 0.208 206 K C 2.371 178.788 176.600 -0.304 0.000 1.048 206 K CA 1.338 57.423 56.287 -0.337 0.000 0.929 206 K CB -0.583 31.840 32.500 -0.127 0.000 0.713 206 K HN 0.350 nan 8.250 nan 0.000 0.439 207 A N 1.306 124.002 122.820 -0.207 0.000 1.902 207 A HA -0.121 4.201 4.320 0.003 0.000 0.217 207 A C 2.357 179.833 177.584 -0.179 0.000 1.181 207 A CA 1.856 53.801 52.037 -0.154 0.000 0.623 207 A CB -0.812 18.131 19.000 -0.095 0.000 0.818 207 A HN 0.336 nan 8.150 nan 0.000 0.443 208 A N -0.931 121.759 122.820 -0.216 0.000 1.908 208 A HA -0.198 4.124 4.320 0.003 0.000 0.218 208 A C 2.289 179.723 177.584 -0.250 0.000 1.181 208 A CA 1.753 53.674 52.037 -0.193 0.000 0.627 208 A CB -1.306 17.599 19.000 -0.158 0.000 0.818 208 A HN 0.611 nan 8.150 nan 0.000 0.445 209 C N -1.160 117.896 119.300 -0.406 0.000 2.425 209 C HA 0.094 4.555 4.460 0.003 0.000 0.277 209 C C 3.283 178.142 174.990 -0.219 0.000 1.280 209 C CA 0.675 59.476 59.018 -0.362 0.000 1.744 209 C CB -1.349 26.081 27.740 -0.517 0.000 1.989 209 C HN 0.707 nan 8.230 nan 0.000 0.491 210 A N 1.106 123.810 122.820 -0.193 0.000 1.855 210 A HA -0.212 4.110 4.320 0.003 0.000 0.215 210 A C 1.906 179.430 177.584 -0.100 0.000 1.191 210 A CA 2.012 53.974 52.037 -0.125 0.000 0.613 210 A CB -1.033 17.903 19.000 -0.107 0.000 0.829 210 A HN 0.663 nan 8.150 nan 0.000 0.442 211 N N -0.279 118.361 118.700 -0.100 0.000 2.258 211 N HA -0.123 4.619 4.740 0.003 0.000 0.187 211 N C 1.254 176.721 175.510 -0.071 0.000 1.012 211 N CA 1.651 54.657 53.050 -0.074 0.000 0.870 211 N CB -0.102 38.346 38.487 -0.066 0.000 0.977 211 N HN 0.320 nan 8.380 nan 0.000 0.434 212 S N -0.424 115.219 115.700 -0.094 0.000 2.556 212 S HA 0.151 4.623 4.470 0.003 0.000 0.216 212 S C -0.207 174.344 174.600 -0.082 0.000 0.970 212 S CA -0.270 57.873 58.200 -0.094 0.000 0.912 212 S CB 0.185 63.312 63.200 -0.121 0.000 0.790 212 S HN 0.310 nan 8.310 nan 0.000 0.504 213 K N 1.077 121.431 120.400 -0.076 0.000 3.257 213 K HA -0.182 4.140 4.320 0.003 0.000 0.270 213 K C 0.454 177.019 176.600 -0.059 0.000 0.984 213 K CA 0.784 57.035 56.287 -0.060 0.000 0.739 213 K CB -2.133 30.343 32.500 -0.040 0.000 1.351 213 K HN 0.638 nan 8.250 nan 0.000 0.463 214 I N -4.179 116.345 120.570 -0.076 0.000 4.070 214 I HA 0.339 4.511 4.170 0.003 0.000 0.328 214 I C 1.021 177.105 176.117 -0.056 0.000 1.298 214 I CA -0.035 61.228 61.300 -0.061 0.000 1.173 214 I CB 0.770 38.731 38.000 -0.064 0.000 1.051 214 I HN 0.352 nan 8.210 nan 0.000 0.409 215 G N 1.635 110.392 108.800 -0.071 0.000 2.631 215 G HA2 -0.156 3.806 3.960 0.003 0.000 0.504 215 G HA3 -0.156 3.806 3.960 0.003 0.000 0.504 215 G C -0.900 173.953 174.900 -0.078 0.000 1.306 215 G CA -0.719 44.345 45.100 -0.060 0.000 0.897 215 G HN 0.386 nan 8.290 nan 0.000 0.520 216 E N 0.702 120.871 120.200 -0.052 0.000 2.338 216 E HA 0.411 4.763 4.350 0.003 0.000 0.272 216 E C 0.494 177.091 176.600 -0.005 0.000 1.029 216 E CA -0.175 56.200 56.400 -0.043 0.000 0.872 216 E CB 0.686 30.373 29.700 -0.022 0.000 1.015 216 E HN 0.430 nan 8.360 nan 0.000 0.417 217 Q N 1.465 121.286 119.800 0.035 0.000 2.576 217 Q HA 0.455 4.797 4.340 0.003 0.000 0.249 217 Q C -0.285 175.806 176.000 0.151 0.000 1.041 217 Q CA -0.856 55.018 55.803 0.117 0.000 0.928 217 Q CB 0.786 29.655 28.738 0.219 0.000 1.302 217 Q HN 0.457 nan 8.270 nan 0.000 0.504 218 L N 0.636 121.950 121.223 0.151 0.000 2.349 218 L HA 0.444 4.786 4.340 0.003 0.000 0.275 218 L C -0.204 176.749 176.870 0.137 0.000 1.115 218 L CA -0.700 54.211 54.840 0.119 0.000 0.820 218 L CB 0.654 42.768 42.059 0.090 0.000 1.135 218 L HN 0.091 nan 8.230 nan 0.000 0.445 219 V N 3.271 123.255 119.914 0.117 0.000 2.604 219 V HA 0.416 4.538 4.120 0.003 0.000 0.305 219 V C -0.745 175.417 176.094 0.114 0.000 1.043 219 V CA -0.509 61.859 62.300 0.114 0.000 0.888 219 V CB 2.117 34.004 31.823 0.105 0.000 0.995 219 V HN 0.469 nan 8.190 nan 0.000 0.429 220 F N 4.830 124.746 119.950 -0.056 0.000 2.495 220 F HA 0.640 5.168 4.527 0.003 0.000 0.327 220 F C -0.391 175.356 175.800 -0.088 0.000 1.103 220 F CA -0.736 57.220 58.000 -0.073 0.000 0.949 220 F CB 1.459 40.401 39.000 -0.098 0.000 1.142 220 F HN 0.297 nan 8.300 nan 0.000 0.457 221 L N 6.886 127.849 121.223 -0.433 0.000 2.270 221 L HA 0.409 4.750 4.340 0.003 0.000 0.286 221 L C 0.750 177.548 176.870 -0.121 0.000 1.059 221 L CA -0.394 54.313 54.840 -0.221 0.000 0.839 221 L CB 0.214 42.136 42.059 -0.228 0.000 1.221 221 L HN 0.832 nan 8.230 nan 0.000 0.431 222 G N 1.618 110.485 108.800 0.111 0.000 2.666 222 G HA2 0.715 4.677 3.960 0.003 0.000 0.207 222 G HA3 0.715 4.677 3.960 0.003 0.000 0.207 222 G C 0.228 175.127 174.900 -0.002 0.000 1.481 222 G CA 0.404 45.619 45.100 0.191 0.000 1.071 222 G HN 0.690 nan 8.290 nan 0.000 0.572 223 G N -2.548 106.207 108.800 -0.074 0.000 3.078 223 G HA2 0.337 4.299 3.960 0.003 0.000 0.131 223 G HA3 0.337 4.299 3.960 0.003 0.000 0.131 223 G C 0.083 174.772 174.900 -0.351 0.000 1.219 223 G CA 0.170 45.117 45.100 -0.256 0.000 1.319 223 G HN 0.385 nan 8.290 nan 0.000 0.653 224 Y N 0.521 120.855 120.300 0.056 0.000 2.594 224 Y HA 0.422 4.974 4.550 0.003 0.000 0.283 224 Y C 0.788 176.726 175.900 0.062 0.000 1.140 224 Y CA 0.003 58.138 58.100 0.058 0.000 1.261 224 Y CB 0.261 38.752 38.460 0.051 0.000 1.358 224 Y HN 0.174 nan 8.280 nan 0.000 0.513 225 E N 1.896 122.226 120.200 0.215 0.000 2.376 225 E HA -0.046 4.306 4.350 0.003 0.000 0.266 225 E C 1.038 177.706 176.600 0.113 0.000 1.009 225 E CA 0.085 56.571 56.400 0.144 0.000 0.902 225 E CB 0.741 30.516 29.700 0.124 0.000 0.972 225 E HN 0.233 nan 8.360 nan 0.000 0.439 226 Q N 2.468 122.329 119.800 0.101 0.000 2.268 226 Q HA -0.346 3.996 4.340 0.003 0.000 0.213 226 Q C 1.602 177.668 176.000 0.110 0.000 0.995 226 Q CA 2.059 57.916 55.803 0.089 0.000 0.901 226 Q CB -0.013 28.767 28.738 0.070 0.000 0.921 226 Q HN 0.534 nan 8.270 nan 0.000 0.421 227 S N -1.050 114.720 115.700 0.117 0.000 2.348 227 S HA -0.131 4.341 4.470 0.003 0.000 0.221 227 S C 1.856 176.539 174.600 0.138 0.000 1.033 227 S CA 1.262 59.559 58.200 0.160 0.000 1.010 227 S CB -0.274 63.003 63.200 0.129 0.000 0.891 227 S HN 0.397 nan 8.310 nan 0.000 0.442 228 V N 1.506 121.478 119.914 0.097 0.000 2.278 228 V HA -0.215 3.907 4.120 0.003 0.000 0.251 228 V C 2.620 178.673 176.094 -0.067 0.000 1.062 228 V CA 2.125 64.462 62.300 0.062 0.000 1.038 228 V CB -1.574 30.317 31.823 0.113 0.000 0.646 228 V HN 0.623 nan 8.190 nan 0.000 0.447 229 G N -0.917 107.859 108.800 -0.040 0.000 2.421 229 G HA2 -0.330 3.632 3.960 0.003 0.000 0.216 229 G HA3 -0.330 3.632 3.960 0.003 0.000 0.216 229 G C 1.536 176.362 174.900 -0.122 0.000 1.171 229 G CA 1.050 46.083 45.100 -0.111 0.000 0.775 229 G HN 0.518 nan 8.290 nan 0.000 0.543 230 F N 1.671 121.544 119.950 -0.127 0.000 2.161 230 F HA -0.018 4.511 4.527 0.003 0.000 0.300 230 F C 2.379 178.085 175.800 -0.156 0.000 1.089 230 F CA 1.897 59.830 58.000 -0.113 0.000 1.282 230 F CB -0.144 38.823 39.000 -0.055 0.000 1.010 230 F HN 0.213 nan 8.300 nan 0.000 0.485 231 E N 0.194 120.131 120.200 -0.439 0.000 2.028 231 E HA 0.016 4.367 4.350 0.003 0.000 0.190 231 E C 2.538 178.755 176.600 -0.638 0.000 0.984 231 E CA 1.444 57.527 56.400 -0.529 0.000 0.800 231 E CB -1.138 28.422 29.700 -0.233 0.000 0.758 231 E HN 0.395 nan 8.360 nan 0.000 0.448 232 G N 0.279 108.507 108.800 -0.954 0.000 2.469 232 G HA2 -0.295 3.667 3.960 0.003 0.000 0.220 232 G HA3 -0.295 3.667 3.960 0.003 0.000 0.220 232 G C 1.625 176.062 174.900 -0.771 0.000 1.136 232 G CA 1.235 45.340 45.100 -1.658 0.000 0.759 232 G HN 0.415 nan 8.290 nan 0.000 0.562 233 A N -0.097 122.417 122.820 -0.511 0.000 1.968 233 A HA 0.099 4.420 4.320 0.003 0.000 0.217 233 A C 2.508 179.934 177.584 -0.264 0.000 1.169 233 A CA 2.184 54.040 52.037 -0.301 0.000 0.638 233 A CB -0.572 18.317 19.000 -0.184 0.000 0.812 233 A HN 0.280 nan 8.150 nan 0.000 0.446 234 T N -0.197 114.137 114.554 -0.366 0.000 2.857 234 T HA -0.067 4.285 4.350 0.003 0.000 0.266 234 T C 1.975 176.541 174.700 -0.224 0.000 1.048 234 T CA 1.657 63.569 62.100 -0.313 0.000 1.139 234 T CB -0.115 68.451 68.868 -0.503 0.000 0.874 234 T HN 0.336 nan 8.240 nan 0.000 0.455 235 K N 1.170 121.421 120.400 -0.248 0.000 2.057 235 K HA 0.140 4.462 4.320 0.003 0.000 0.207 235 K C 2.019 178.580 176.600 -0.065 0.000 1.049 235 K CA 0.854 57.066 56.287 -0.125 0.000 0.931 235 K CB -0.629 31.829 32.500 -0.068 0.000 0.714 235 K HN 0.278 nan 8.250 nan 0.000 0.440 236 L N 0.024 121.196 121.223 -0.086 0.000 2.083 236 L HA -0.161 4.181 4.340 0.003 0.000 0.209 236 L C 2.074 178.926 176.870 -0.030 0.000 1.083 236 L CA 0.982 55.802 54.840 -0.033 0.000 0.752 236 L CB -0.395 41.641 42.059 -0.040 0.000 0.899 236 L HN 0.123 nan 8.230 nan 0.000 0.433 237 L N -0.617 120.572 121.223 -0.056 0.000 2.093 237 L HA -0.207 4.135 4.340 0.003 0.000 0.208 237 L C 2.242 179.092 176.870 -0.033 0.000 1.085 237 L CA 0.980 55.796 54.840 -0.041 0.000 0.755 237 L CB -0.633 41.395 42.059 -0.052 0.000 0.904 237 L HN 0.273 nan 8.230 nan 0.000 0.435 238 D N -0.016 120.359 120.400 -0.042 0.000 2.149 238 D HA -0.208 4.433 4.640 0.003 0.000 0.198 238 D C 1.979 178.272 176.300 -0.013 0.000 0.990 238 D CA 1.221 55.204 54.000 -0.029 0.000 0.839 238 D CB -0.183 40.596 40.800 -0.035 0.000 0.948 238 D HN 0.447 nan 8.370 nan 0.000 0.460 239 Q N -0.614 119.183 119.800 -0.006 0.000 2.466 239 Q HA 0.233 4.575 4.340 0.003 0.000 0.210 239 Q C 0.935 176.941 176.000 0.010 0.000 0.961 239 Q CA 0.461 56.269 55.803 0.008 0.000 0.953 239 Q CB 0.573 29.323 28.738 0.021 0.000 1.011 239 Q HN 0.350 nan 8.270 nan 0.000 0.516 240 G N 0.141 108.943 108.800 0.004 0.000 2.179 240 G HA2 -0.261 3.701 3.960 0.003 0.000 0.220 240 G HA3 -0.261 3.701 3.960 0.003 0.000 0.220 240 G C 0.246 175.153 174.900 0.012 0.000 0.990 240 G CA -0.239 44.865 45.100 0.007 0.000 0.646 240 G HN 0.517 nan 8.290 nan 0.000 0.517 241 A N -0.005 122.823 122.820 0.014 0.000 2.540 241 A HA 0.554 4.876 4.320 0.003 0.000 0.239 241 A C 1.126 178.721 177.584 0.017 0.000 1.061 241 A CA 1.415 53.466 52.037 0.023 0.000 0.758 241 A CB 0.212 19.226 19.000 0.022 0.000 0.991 241 A HN 0.443 nan 8.150 nan 0.000 0.502 242 K N 0.313 120.730 120.400 0.028 0.000 2.374 242 K HA 0.143 4.465 4.320 0.003 0.000 0.202 242 K C -0.475 176.139 176.600 0.024 0.000 1.040 242 K CA 0.502 56.800 56.287 0.019 0.000 1.085 242 K CB 0.698 33.209 32.500 0.019 0.000 0.873 242 K HN 0.706 nan 8.250 nan 0.000 0.539 243 T N 0.763 115.345 114.554 0.046 0.000 2.952 243 T HA 0.449 4.801 4.350 0.003 0.000 0.305 243 T C -1.179 173.567 174.700 0.076 0.000 1.064 243 T CA -0.642 61.494 62.100 0.060 0.000 1.008 243 T CB 1.844 70.773 68.868 0.103 0.000 1.078 243 T HN -0.069 nan 8.240 nan 0.000 0.459 244 L N 3.010 124.263 121.223 0.051 0.000 2.322 244 L HA 0.662 5.004 4.340 0.003 0.000 0.281 244 L C -0.987 175.948 176.870 0.108 0.000 1.014 244 L CA -0.847 54.022 54.840 0.048 0.000 0.815 244 L CB 1.711 43.759 42.059 -0.018 0.000 1.247 244 L HN 0.680 nan 8.230 nan 0.000 0.421 245 F N 3.322 123.227 119.950 -0.075 0.000 2.771 245 F HA 0.666 5.195 4.527 0.003 0.000 0.365 245 F C 0.190 175.881 175.800 -0.183 0.000 1.169 245 F CA -0.842 57.138 58.000 -0.034 0.000 1.093 245 F CB 0.868 39.921 39.000 0.088 0.000 1.363 245 F HN 0.569 nan 8.300 nan 0.000 0.496 246 A N 2.778 125.697 122.820 0.165 0.000 2.366 246 A HA 0.506 4.828 4.320 0.003 0.000 0.249 246 A C 1.027 178.648 177.584 0.062 0.000 1.084 246 A CA 0.245 52.271 52.037 -0.019 0.000 0.794 246 A CB 0.649 19.638 19.000 -0.017 0.000 1.034 246 A HN 1.036 nan 8.150 nan 0.000 0.491 247 G N -0.212 108.431 108.800 -0.262 0.000 3.192 247 G HA2 0.428 4.390 3.960 0.003 0.000 0.239 247 G HA3 0.428 4.390 3.960 0.003 0.000 0.239 247 G C -0.302 174.230 174.900 -0.613 0.000 1.084 247 G CA 0.121 44.970 45.100 -0.418 0.000 0.784 247 G HN 0.625 nan 8.290 nan 0.000 0.540 248 D N -1.575 118.668 120.400 -0.262 0.000 2.596 248 D HA 0.318 4.960 4.640 0.003 0.000 0.262 248 D C 0.882 177.224 176.300 0.069 0.000 1.210 248 D CA -0.493 53.421 54.000 -0.144 0.000 0.873 248 D CB 1.547 42.271 40.800 -0.127 0.000 1.408 248 D HN -0.135 nan 8.370 nan 0.000 0.441 249 S N 0.092 115.857 115.700 0.109 0.000 2.353 249 S HA -0.164 4.308 4.470 0.003 0.000 0.222 249 S C 1.954 176.672 174.600 0.197 0.000 1.035 249 S CA 1.168 59.503 58.200 0.225 0.000 1.025 249 S CB -0.078 63.242 63.200 0.201 0.000 0.902 249 S HN 0.488 nan 8.310 nan 0.000 0.440 250 M N 0.908 120.583 119.600 0.125 0.000 2.086 250 M HA 0.050 4.531 4.480 0.003 0.000 0.261 250 M C 2.127 178.469 176.300 0.069 0.000 1.067 250 M CA 1.272 56.639 55.300 0.111 0.000 1.116 250 M CB -1.355 31.309 32.600 0.107 0.000 1.348 250 M HN 0.283 nan 8.290 nan 0.000 0.407 251 M N -0.292 119.317 119.600 0.016 0.000 2.149 251 M HA -0.141 4.340 4.480 0.003 0.000 0.261 251 M C 2.039 178.332 176.300 -0.011 0.000 1.064 251 M CA 1.587 56.869 55.300 -0.030 0.000 1.102 251 M CB -2.026 30.510 32.600 -0.107 0.000 1.369 251 M HN 0.285 nan 8.290 nan 0.000 0.408 252 T N 0.990 115.564 114.554 0.033 0.000 2.867 252 T HA -0.014 4.338 4.350 0.003 0.000 0.268 252 T C 1.970 176.669 174.700 -0.003 0.000 1.057 252 T CA 0.930 63.018 62.100 -0.020 0.000 1.136 252 T CB -0.188 68.661 68.868 -0.031 0.000 0.874 252 T HN 0.272 nan 8.240 nan 0.000 0.466 253 I N 1.419 122.061 120.570 0.120 0.000 2.113 253 I HA -0.107 4.065 4.170 0.003 0.000 0.238 253 I C 2.957 179.107 176.117 0.055 0.000 1.070 253 I CA 1.442 62.807 61.300 0.109 0.000 1.332 253 I CB -0.815 37.264 38.000 0.132 0.000 1.044 253 I HN 0.303 nan 8.210 nan 0.000 0.402 254 G N 0.346 109.183 108.800 0.061 0.000 2.469 254 G HA2 -0.235 3.727 3.960 0.003 0.000 0.219 254 G HA3 -0.235 3.727 3.960 0.003 0.000 0.219 254 G C 1.715 176.667 174.900 0.086 0.000 1.150 254 G CA 1.162 46.318 45.100 0.094 0.000 0.763 254 G HN 0.268 nan 8.290 nan 0.000 0.561 255 V N 0.997 120.915 119.914 0.007 0.000 2.332 255 V HA -0.185 3.936 4.120 0.003 0.000 0.248 255 V C 2.796 178.889 176.094 -0.001 0.000 1.055 255 V CA 1.743 64.030 62.300 -0.021 0.000 1.038 255 V CB -0.354 31.425 31.823 -0.073 0.000 0.651 255 V HN 0.427 nan 8.190 nan 0.000 0.450 256 I N -0.196 120.362 120.570 -0.019 0.000 2.202 256 I HA -0.252 3.920 4.170 0.003 0.000 0.242 256 I C 2.598 178.744 176.117 0.048 0.000 1.091 256 I CA 1.916 63.208 61.300 -0.013 0.000 1.368 256 I CB -0.391 37.582 38.000 -0.046 0.000 1.058 256 I HN 0.392 nan 8.210 nan 0.000 0.410 257 E N 1.327 121.559 120.200 0.054 0.000 2.085 257 E HA -0.281 4.070 4.350 0.003 0.000 0.194 257 E C 2.268 178.991 176.600 0.204 0.000 0.994 257 E CA 1.478 57.904 56.400 0.044 0.000 0.801 257 E CB -0.056 29.588 29.700 -0.093 0.000 0.743 257 E HN 0.490 nan 8.360 nan 0.000 0.453 258 A N 0.392 123.425 122.820 0.355 0.000 1.908 258 A HA -0.213 4.109 4.320 0.003 0.000 0.218 258 A C 2.456 180.146 177.584 0.176 0.000 1.181 258 A CA 1.569 53.821 52.037 0.359 0.000 0.627 258 A CB -0.846 18.232 19.000 0.130 0.000 0.818 258 A HN 0.550 nan 8.150 nan 0.000 0.445 259 C N -1.971 117.394 119.300 0.108 0.000 2.450 259 C HA 0.030 4.492 4.460 0.003 0.000 0.279 259 C C 2.559 177.601 174.990 0.086 0.000 1.335 259 C CA 1.014 60.072 59.018 0.066 0.000 1.749 259 C CB -1.530 26.230 27.740 0.033 0.000 1.963 259 C HN 0.835 nan 8.230 nan 0.000 0.501 260 H N 1.592 120.675 119.070 0.022 0.000 2.276 260 H HA -0.063 4.494 4.556 0.003 0.000 0.301 260 H C 2.261 177.601 175.328 0.020 0.000 1.073 260 H CA 1.635 57.687 56.048 0.007 0.000 1.311 260 H CB -0.119 29.632 29.762 -0.018 0.000 1.379 260 H HN 0.149 nan 8.280 nan 0.000 0.494 261 K N 0.130 120.539 120.400 0.015 0.000 2.074 261 K HA -0.130 4.192 4.320 0.003 0.000 0.209 261 K C 2.220 178.806 176.600 -0.024 0.000 1.048 261 K CA 1.175 57.452 56.287 -0.016 0.000 0.926 261 K CB -0.462 32.148 32.500 0.184 0.000 0.713 261 K HN 0.443 nan 8.250 nan 0.000 0.444 262 A N 0.112 122.948 122.820 0.025 0.000 2.119 262 A HA 0.102 4.424 4.320 0.003 0.000 0.217 262 A C 1.395 178.958 177.584 -0.035 0.000 1.153 262 A CA 1.264 53.302 52.037 0.002 0.000 0.692 262 A CB -0.303 18.706 19.000 0.015 0.000 0.799 262 A HN 0.444 nan 8.150 nan 0.000 0.458 263 G N -1.301 107.457 108.800 -0.070 0.000 2.160 263 G HA2 -0.198 3.764 3.960 0.003 0.000 0.244 263 G HA3 -0.198 3.764 3.960 0.003 0.000 0.244 263 G C -0.105 174.779 174.900 -0.028 0.000 1.022 263 G CA 0.306 45.365 45.100 -0.068 0.000 0.741 263 G HN 0.480 nan 8.290 nan 0.000 0.508 264 L N 0.348 121.564 121.223 -0.011 0.000 2.289 264 L HA 0.543 4.885 4.340 0.003 0.000 0.285 264 L C 0.772 177.643 176.870 0.002 0.000 1.049 264 L CA -1.274 53.561 54.840 -0.007 0.000 0.804 264 L CB 1.909 43.962 42.059 -0.010 0.000 1.195 264 L HN -0.066 nan 8.230 nan 0.000 0.428 265 V N 4.835 124.745 119.914 -0.007 0.000 2.397 265 V HA 0.135 4.256 4.120 0.003 0.000 0.262 265 V C 0.738 176.799 176.094 -0.055 0.000 1.047 265 V CA -0.263 62.032 62.300 -0.008 0.000 1.003 265 V CB 0.060 31.882 31.823 -0.002 0.000 1.037 265 V HN 0.489 nan 8.190 nan 0.000 0.480 266 I N 4.706 125.251 120.570 -0.041 0.000 2.775 266 I HA 0.201 4.373 4.170 0.003 0.000 0.290 266 I C 1.616 177.624 176.117 -0.181 0.000 1.203 266 I CA 1.479 62.733 61.300 -0.077 0.000 1.433 266 I CB 0.065 38.037 38.000 -0.046 0.000 1.354 266 I HN 0.885 nan 8.210 nan 0.000 0.579 267 G N 4.667 113.334 108.800 -0.222 0.000 2.417 267 G HA2 -0.376 3.586 3.960 0.003 0.000 0.233 267 G HA3 -0.376 3.586 3.960 0.003 0.000 0.233 267 G C 1.042 175.690 174.900 -0.420 0.000 1.103 267 G CA 0.715 45.574 45.100 -0.403 0.000 0.647 267 G HN 0.644 nan 8.290 nan 0.000 0.512 268 K N -0.277 119.907 120.400 -0.359 0.000 2.225 268 K HA 0.253 4.575 4.320 0.003 0.000 0.204 268 K C 1.653 178.192 176.600 -0.102 0.000 1.047 268 K CA 1.279 57.445 56.287 -0.202 0.000 0.970 268 K CB 0.201 32.611 32.500 -0.150 0.000 0.939 268 K HN 0.195 nan 8.250 nan 0.000 0.472 269 D N -0.416 119.936 120.400 -0.081 0.000 2.388 269 D HA 0.079 4.721 4.640 0.003 0.000 0.208 269 D C -0.424 175.851 176.300 -0.041 0.000 1.035 269 D CA 0.296 54.268 54.000 -0.047 0.000 0.875 269 D CB 1.324 42.104 40.800 -0.032 0.000 0.984 269 D HN 0.039 nan 8.370 nan 0.000 0.508 270 V N -0.344 119.538 119.914 -0.052 0.000 3.147 270 V HA 0.421 4.543 4.120 0.003 0.000 0.306 270 V C -1.321 174.742 176.094 -0.052 0.000 1.209 270 V CA -0.554 61.722 62.300 -0.040 0.000 1.023 270 V CB 2.407 34.212 31.823 -0.030 0.000 1.059 270 V HN -0.133 nan 8.190 nan 0.000 0.435 271 S N 2.190 117.869 115.700 -0.035 0.000 2.525 271 S HA 0.831 5.303 4.470 0.003 0.000 0.290 271 S C -0.844 173.730 174.600 -0.044 0.000 1.152 271 S CA -0.482 57.693 58.200 -0.041 0.000 1.072 271 S CB 1.627 64.815 63.200 -0.019 0.000 1.027 271 S HN 0.708 nan 8.310 nan 0.000 0.500 272 V N 3.948 123.818 119.914 -0.075 0.000 2.656 272 V HA 0.512 4.633 4.120 0.003 0.000 0.307 272 V C -0.855 175.146 176.094 -0.156 0.000 1.051 272 V CA -0.729 61.510 62.300 -0.102 0.000 0.893 272 V CB 1.799 33.546 31.823 -0.127 0.000 0.999 272 V HN 0.718 nan 8.190 nan 0.000 0.426 273 I N 3.472 123.914 120.570 -0.213 0.000 2.378 273 I HA 0.626 4.798 4.170 0.003 0.000 0.291 273 I C 0.674 176.584 176.117 -0.345 0.000 0.992 273 I CA 0.075 61.148 61.300 -0.379 0.000 1.154 273 I CB 1.505 39.028 38.000 -0.796 0.000 1.315 273 I HN 0.748 nan 8.210 nan 0.000 0.448 274 G N 4.862 113.480 108.800 -0.303 0.000 2.552 274 G HA2 0.661 4.623 3.960 0.003 0.000 0.324 274 G HA3 0.661 4.623 3.960 0.003 0.000 0.324 274 G C -1.699 173.158 174.900 -0.073 0.000 1.217 274 G CA -0.374 44.596 45.100 -0.218 0.000 0.989 274 G HN 0.343 nan 8.290 nan 0.000 0.490 275 F N 0.645 120.562 119.950 -0.054 0.000 2.520 275 F HA 0.389 4.918 4.527 0.003 0.000 0.322 275 F C -0.099 175.768 175.800 0.113 0.000 1.103 275 F CA -0.069 57.940 58.000 0.014 0.000 0.926 275 F CB 1.601 40.605 39.000 0.007 0.000 1.154 275 F HN 0.591 nan 8.300 nan 0.000 0.453 276 D N 1.008 121.493 120.400 0.142 0.000 10.852 276 D HA -0.171 4.471 4.640 0.003 0.000 0.361 276 D C -0.255 176.187 176.300 0.238 0.000 3.101 276 D CA 0.927 55.038 54.000 0.184 0.000 2.575 276 D CB -0.247 40.682 40.800 0.215 0.000 1.168 276 D HN 0.619 nan 8.370 nan 0.000 0.953 277 T N -1.909 112.758 114.554 0.188 0.000 3.213 277 T HA 0.076 4.428 4.350 0.003 0.000 0.240 277 T C 0.405 175.109 174.700 0.005 0.000 1.033 277 T CA -0.567 61.613 62.100 0.133 0.000 1.087 277 T CB -0.085 68.845 68.868 0.103 0.000 1.119 277 T HN 0.475 nan 8.240 nan 0.000 0.571 278 H N 3.116 121.964 119.070 -0.370 0.000 3.034 278 H HA 0.088 4.646 4.556 0.003 0.000 0.324 278 H C -1.668 173.353 175.328 -0.512 0.000 1.015 278 H CA -1.462 54.099 56.048 -0.812 0.000 1.429 278 H CB 1.396 30.271 29.762 -1.479 0.000 1.429 278 H HN 0.104 nan 8.280 nan 0.000 0.585 279 P HA -0.162 nan 4.420 nan 0.000 0.217 279 P C 1.894 179.216 177.300 0.037 0.000 1.148 279 P CA 1.027 64.121 63.100 -0.011 0.000 0.828 279 P CB 0.231 31.906 31.700 -0.041 0.000 0.783 280 L N -2.483 118.766 121.223 0.043 0.000 2.201 280 L HA -0.092 4.250 4.340 0.003 0.000 0.212 280 L C 2.395 179.286 176.870 0.036 0.000 1.105 280 L CA 0.960 55.738 54.840 -0.104 0.000 0.775 280 L CB -0.636 41.217 42.059 -0.344 0.000 0.913 280 L HN -0.034 nan 8.230 nan 0.000 0.440 281 F N -0.102 119.790 119.950 -0.096 0.000 2.126 281 F HA -0.254 4.275 4.527 0.004 0.000 0.299 281 F C 2.518 178.298 175.800 -0.033 0.000 1.096 281 F CA 0.400 58.364 58.000 -0.061 0.000 1.255 281 F CB -0.318 38.666 39.000 -0.028 0.000 0.997 281 F HN 0.108 nan 8.300 nan 0.000 0.479 282 A N -0.062 122.861 122.820 0.172 0.000 2.248 282 A HA 0.012 4.334 4.320 0.003 0.000 0.210 282 A C 1.844 179.462 177.584 0.056 0.000 1.174 282 A CA 0.956 53.048 52.037 0.093 0.000 0.750 282 A CB -0.650 18.389 19.000 0.065 0.000 0.780 282 A HN 0.468 nan 8.150 nan 0.000 0.478 283 L N -1.746 119.510 121.223 0.055 0.000 2.577 283 L HA 0.079 4.421 4.340 0.003 0.000 0.225 283 L C 0.332 177.210 176.870 0.013 0.000 1.053 283 L CA -0.422 54.431 54.840 0.023 0.000 0.866 283 L CB -0.333 41.732 42.059 0.011 0.000 1.132 283 L HN 0.205 nan 8.230 nan 0.000 0.486 284 Q N 1.762 121.578 119.800 0.026 0.000 2.821 284 Q HA -0.163 4.179 4.340 0.003 0.000 0.401 284 Q C -1.504 174.500 176.000 0.006 0.000 1.310 284 Q CA 0.089 55.903 55.803 0.019 0.000 1.077 284 Q CB -0.291 28.464 28.738 0.028 0.000 1.228 284 Q HN 0.080 nan 8.270 nan 0.000 0.513 285 P HA -0.177 nan 4.420 nan 0.000 0.216 285 P C -0.190 177.027 177.300 -0.137 0.000 1.154 285 P CA 1.754 64.831 63.100 -0.039 0.000 0.865 285 P CB 0.116 31.829 31.700 0.021 0.000 0.789 286 H N -0.370 118.695 119.070 -0.008 0.000 2.638 286 H HA 0.379 4.937 4.556 0.003 0.000 0.303 286 H C -2.214 173.104 175.328 -0.017 0.000 1.034 286 H CA -2.023 54.019 56.048 -0.011 0.000 1.225 286 H CB 0.433 30.187 29.762 -0.014 0.000 1.394 286 H HN 0.051 nan 8.280 nan 0.000 0.477 287 P HA -0.052 nan 4.420 nan 0.000 0.270 287 P C -0.626 176.690 177.300 0.027 0.000 1.227 287 P CA -0.416 62.708 63.100 0.041 0.000 0.788 287 P CB 0.849 32.567 31.700 0.031 0.000 0.926 288 L N 1.445 122.665 121.223 -0.004 0.000 2.264 288 L HA 0.247 4.589 4.340 0.003 0.000 0.289 288 L C 0.163 176.990 176.870 -0.071 0.000 1.044 288 L CA 0.308 55.103 54.840 -0.076 0.000 0.807 288 L CB 0.403 42.347 42.059 -0.192 0.000 1.192 288 L HN 0.277 nan 8.230 nan 0.000 0.425 289 T N 4.076 118.572 114.554 -0.096 0.000 2.831 289 T HA 0.370 4.722 4.350 0.003 0.000 0.291 289 T C 0.006 174.596 174.700 -0.184 0.000 0.981 289 T CA -0.048 61.973 62.100 -0.132 0.000 1.174 289 T CB 0.049 68.818 68.868 -0.165 0.000 0.929 289 T HN 0.466 nan 8.240 nan 0.000 0.532 290 V N 1.535 121.352 119.914 -0.162 0.000 3.130 290 V HA 0.677 4.799 4.120 0.003 0.000 0.310 290 V C -0.558 175.381 176.094 -0.259 0.000 1.158 290 V CA -1.401 60.781 62.300 -0.198 0.000 1.029 290 V CB 1.995 33.779 31.823 -0.066 0.000 1.057 290 V HN 0.750 nan 8.190 nan 0.000 0.436 291 I N 2.770 123.079 120.570 -0.433 0.000 2.304 291 I HA 0.370 4.542 4.170 0.003 0.000 0.291 291 I C -0.454 175.377 176.117 -0.477 0.000 1.018 291 I CA 0.059 61.022 61.300 -0.561 0.000 1.260 291 I CB 1.086 38.485 38.000 -1.001 0.000 1.390 291 I HN 0.833 nan 8.210 nan 0.000 0.475 292 D N 5.480 125.740 120.400 -0.234 0.000 2.210 292 D HA 0.138 4.779 4.640 0.003 0.000 0.249 292 D C 0.231 176.491 176.300 -0.067 0.000 1.062 292 D CA -0.018 53.920 54.000 -0.103 0.000 0.891 292 D CB 1.581 42.363 40.800 -0.030 0.000 1.186 292 D HN 0.464 nan 8.370 nan 0.000 0.432 293 Q N 1.510 121.327 119.800 0.028 0.000 2.281 293 Q HA 0.090 4.432 4.340 0.003 0.000 0.215 293 Q C -0.235 175.840 176.000 0.125 0.000 0.867 293 Q CA -0.255 55.608 55.803 0.102 0.000 0.940 293 Q CB 0.198 29.054 28.738 0.197 0.000 1.111 293 Q HN 0.538 nan 8.270 nan 0.000 0.513 294 N N 0.906 119.663 118.700 0.095 0.000 2.671 294 N HA -0.153 4.589 4.740 0.003 0.000 0.261 294 N C 0.509 176.061 175.510 0.069 0.000 1.053 294 N CA 0.285 53.377 53.050 0.070 0.000 0.732 294 N CB -0.747 37.771 38.487 0.052 0.000 0.887 294 N HN 0.079 nan 8.380 nan 0.000 0.546 295 V N 0.213 120.162 119.914 0.058 0.000 2.332 295 V HA -0.244 3.878 4.120 0.003 0.000 0.248 295 V C 2.301 178.367 176.094 -0.047 0.000 1.055 295 V CA 2.436 64.715 62.300 -0.036 0.000 1.038 295 V CB -0.438 31.261 31.823 -0.207 0.000 0.651 295 V HN 0.592 nan 8.190 nan 0.000 0.450 296 E N 0.140 120.321 120.200 -0.031 0.000 2.097 296 E HA -0.315 4.037 4.350 0.003 0.000 0.196 296 E C 2.355 178.950 176.600 -0.008 0.000 1.000 296 E CA 1.902 58.286 56.400 -0.026 0.000 0.804 296 E CB -0.152 29.538 29.700 -0.016 0.000 0.740 296 E HN 0.701 nan 8.360 nan 0.000 0.454 297 Q N -0.143 119.662 119.800 0.009 0.000 2.083 297 Q HA -0.096 4.246 4.340 0.003 0.000 0.198 297 Q C 2.376 178.391 176.000 0.025 0.000 0.969 297 Q CA 0.888 56.702 55.803 0.019 0.000 0.838 297 Q CB 0.031 28.786 28.738 0.028 0.000 0.900 297 Q HN 0.353 nan 8.270 nan 0.000 0.436 298 L N -0.007 121.237 121.223 0.034 0.000 1.990 298 L HA -0.265 4.077 4.340 0.003 0.000 0.213 298 L C 2.455 179.342 176.870 0.027 0.000 1.072 298 L CA 1.422 56.289 54.840 0.045 0.000 0.755 298 L CB -0.532 41.568 42.059 0.069 0.000 0.889 298 L HN 0.273 nan 8.230 nan 0.000 0.432 299 A N -0.931 121.891 122.820 0.003 0.000 1.908 299 A HA -0.294 4.028 4.320 0.003 0.000 0.218 299 A C 2.150 179.735 177.584 0.002 0.000 1.181 299 A CA 1.929 53.962 52.037 -0.006 0.000 0.627 299 A CB -0.511 18.469 19.000 -0.034 0.000 0.818 299 A HN 0.527 nan 8.150 nan 0.000 0.445 300 Q N -1.123 118.680 119.800 0.003 0.000 2.046 300 Q HA -0.124 4.218 4.340 0.003 0.000 0.200 300 Q C 2.426 178.434 176.000 0.013 0.000 0.975 300 Q CA 1.206 57.013 55.803 0.007 0.000 0.836 300 Q CB -0.160 28.582 28.738 0.006 0.000 0.896 300 Q HN 0.400 nan 8.270 nan 0.000 0.428 301 R N 0.407 120.918 120.500 0.019 0.000 2.096 301 R HA -0.144 4.198 4.340 0.003 0.000 0.240 301 R C 2.139 178.454 176.300 0.024 0.000 1.139 301 R CA 1.642 57.757 56.100 0.023 0.000 0.952 301 R CB -1.122 29.197 30.300 0.031 0.000 0.854 301 R HN 0.329 nan 8.270 nan 0.000 0.436 302 A N 0.210 123.046 122.820 0.027 0.000 1.972 302 A HA -0.083 4.239 4.320 0.003 0.000 0.219 302 A C 2.476 180.073 177.584 0.021 0.000 1.169 302 A CA 1.474 53.528 52.037 0.028 0.000 0.635 302 A CB -0.341 18.679 19.000 0.034 0.000 0.810 302 A HN 0.133 nan 8.150 nan 0.000 0.446 303 V N -1.015 118.908 119.914 0.016 0.000 2.488 303 V HA -0.129 3.992 4.120 0.003 0.000 0.246 303 V C 2.704 178.806 176.094 0.012 0.000 1.046 303 V CA 1.963 64.270 62.300 0.012 0.000 1.053 303 V CB -0.464 31.363 31.823 0.007 0.000 0.679 303 V HN 0.537 nan 8.190 nan 0.000 0.458 304 S N -0.047 115.661 115.700 0.013 0.000 2.368 304 S HA -0.111 4.361 4.470 0.003 0.000 0.225 304 S C 1.812 176.421 174.600 0.014 0.000 1.030 304 S CA 1.563 59.771 58.200 0.013 0.000 0.999 304 S CB -0.308 62.900 63.200 0.013 0.000 0.844 304 S HN 0.528 nan 8.310 nan 0.000 0.459 305 I N 0.551 121.131 120.570 0.017 0.000 2.676 305 I HA -0.106 4.066 4.170 0.003 0.000 0.259 305 I C 1.969 178.096 176.117 0.017 0.000 1.194 305 I CA 0.478 61.789 61.300 0.018 0.000 1.473 305 I CB -0.084 37.929 38.000 0.022 0.000 1.096 305 I HN 0.234 nan 8.210 nan 0.000 0.443 306 L N 0.259 121.492 121.223 0.016 0.000 2.102 306 L HA -0.112 4.230 4.340 0.003 0.000 0.202 306 L C 2.784 179.661 176.870 0.012 0.000 1.076 306 L CA 2.094 56.943 54.840 0.015 0.000 0.761 306 L CB -0.691 41.378 42.059 0.015 0.000 0.921 306 L HN 0.367 nan 8.230 nan 0.000 0.444 307 T N -2.986 111.575 114.554 0.011 0.000 2.708 307 T HA -0.181 4.171 4.350 0.003 0.000 0.266 307 T C 1.115 175.820 174.700 0.009 0.000 1.037 307 T CA 1.075 63.181 62.100 0.009 0.000 1.146 307 T CB -0.619 68.254 68.868 0.008 0.000 0.865 307 T HN 0.389 nan 8.240 nan 0.000 0.435 308 E N 1.417 121.623 120.200 0.010 0.000 2.594 308 E HA 0.496 4.848 4.350 0.003 0.000 0.300 308 E C -0.759 175.847 176.600 0.010 0.000 1.568 308 E CA -0.285 56.121 56.400 0.009 0.000 1.811 308 E CB -0.154 29.552 29.700 0.010 0.000 1.458 308 E HN 0.316 nan 8.360 nan 0.000 0.470 321 T N 2.533 117.115 114.554 0.046 0.000 2.901 321 T HA 0.844 5.196 4.350 0.003 0.000 0.293 321 T C -1.022 173.710 174.700 0.054 0.000 1.084 321 T CA -0.970 61.163 62.100 0.055 0.000 1.008 321 T CB 1.626 70.527 68.868 0.054 0.000 1.170 321 T HN 0.545 nan 8.240 nan 0.000 0.509 322 I N 2.710 123.318 120.570 0.063 0.000 2.447 322 I HA 0.423 4.595 4.170 0.003 0.000 0.287 322 I C -2.355 173.800 176.117 0.064 0.000 1.023 322 I CA -2.748 58.588 61.300 0.060 0.000 1.083 322 I CB 1.851 39.891 38.000 0.068 0.000 1.245 322 I HN 0.528 nan 8.210 nan 0.000 0.434 323 P HA 0.014 nan 4.420 nan 0.000 0.267 323 P C -0.053 177.282 177.300 0.058 0.000 1.201 323 P CA 0.168 63.301 63.100 0.054 0.000 0.775 323 P CB 1.018 32.744 31.700 0.044 0.000 0.854 324 T N 0.152 114.741 114.554 0.058 0.000 2.945 324 T HA 0.655 5.006 4.350 0.003 0.000 0.286 324 T C -0.760 173.951 174.700 0.019 0.000 1.025 324 T CA -0.313 61.812 62.100 0.042 0.000 1.039 324 T CB 0.560 69.469 68.868 0.069 0.000 1.068 324 T HN 0.547 nan 8.240 nan 0.000 0.497 325 A N 2.457 125.266 122.820 -0.017 0.000 2.539 325 A HA 0.744 5.066 4.320 0.003 0.000 0.296 325 A C -1.531 176.025 177.584 -0.046 0.000 1.073 325 A CA -0.700 51.333 52.037 -0.008 0.000 0.700 325 A CB 1.395 20.403 19.000 0.014 0.000 1.296 325 A HN 0.756 nan 8.150 nan 0.000 0.405 326 L N 2.679 123.893 121.223 -0.015 0.000 2.265 326 L HA 0.501 4.842 4.340 0.003 0.000 0.288 326 L C -0.791 176.097 176.870 0.030 0.000 1.058 326 L CA -0.319 54.486 54.840 -0.058 0.000 0.809 326 L CB 0.642 42.637 42.059 -0.105 0.000 1.179 326 L HN 0.517 nan 8.230 nan 0.000 0.429 327 I N 5.130 125.688 120.570 -0.021 0.000 2.291 327 I HA 0.149 4.321 4.170 0.003 0.000 0.292 327 I C 0.336 176.472 176.117 0.032 0.000 1.064 327 I CA -0.183 61.141 61.300 0.041 0.000 1.269 327 I CB -0.050 37.959 38.000 0.014 0.000 1.418 327 I HN 0.512 nan 8.210 nan 0.000 0.485 328 H N 7.080 126.137 119.070 -0.021 0.000 3.086 328 H HA 0.234 4.792 4.556 0.003 0.000 0.265 328 H C 0.535 175.858 175.328 -0.008 0.000 1.092 328 H CA 0.184 56.223 56.048 -0.015 0.000 1.487 328 H CB 1.338 31.098 29.762 -0.003 0.000 1.514 328 H HN 0.540 nan 8.280 nan 0.000 0.497 329 R N 2.157 122.691 120.500 0.056 0.000 2.328 329 R HA 0.153 4.495 4.340 0.003 0.000 0.114 329 R C 0.093 176.425 176.300 0.054 0.000 1.543 329 R CA -0.436 55.694 56.100 0.050 0.000 1.352 329 R CB 0.326 30.643 30.300 0.028 0.000 1.142 329 R HN 0.421 nan 8.270 nan 0.000 0.443 330 E N 0.197 120.429 120.200 0.053 0.000 2.968 330 E HA 0.073 4.425 4.350 0.003 0.000 0.202 330 E C -0.358 176.290 176.600 0.079 0.000 0.979 330 E CA -0.128 56.326 56.400 0.090 0.000 1.192 330 E CB 1.150 30.936 29.700 0.143 0.000 1.059 330 E HN 0.400 nan 8.360 nan 0.000 0.470 331 S N -0.170 115.534 115.700 0.007 0.000 2.614 331 S HA 0.250 4.721 4.470 0.003 0.000 0.230 331 S C 0.496 175.057 174.600 -0.066 0.000 0.952 331 S CA -0.400 57.774 58.200 -0.043 0.000 0.949 331 S CB 0.112 63.272 63.200 -0.068 0.000 0.786 331 S HN 0.015 nan 8.310 nan 0.000 0.478 332 I N 2.410 122.953 120.570 -0.046 0.000 2.378 332 I HA 0.468 4.640 4.170 0.003 0.000 0.291 332 I C 0.114 176.214 176.117 -0.028 0.000 0.992 332 I CA -1.570 59.709 61.300 -0.036 0.000 1.154 332 I CB 1.246 39.234 38.000 -0.021 0.000 1.315 332 I HN 0.174 nan 8.210 nan 0.000 0.448 333 I N 5.356 125.907 120.570 -0.032 0.000 2.779 333 I HA 0.091 4.262 4.170 0.003 0.000 0.285 333 I C 0.974 177.092 176.117 0.001 0.000 1.134 333 I CA -0.064 61.220 61.300 -0.026 0.000 1.398 333 I CB 0.416 38.397 38.000 -0.032 0.000 1.404 333 I HN 0.549 nan 8.210 nan 0.000 0.587 334 N N 3.886 122.591 118.700 0.008 0.000 2.527 334 N HA 0.214 4.956 4.740 0.003 0.000 0.236 334 N C -0.900 174.619 175.510 0.015 0.000 0.999 334 N CA -0.099 52.963 53.050 0.019 0.000 0.935 334 N CB 0.865 39.368 38.487 0.026 0.000 1.132 334 N HN 0.554 nan 8.380 nan 0.000 0.511 335 S N 0.000 115.710 115.700 0.017 0.000 2.498 335 S HA 0.000 4.472 4.470 0.003 0.000 0.327 335 S CA 0.000 58.208 58.200 0.013 0.000 1.107 335 S CB 0.000 63.207 63.200 0.012 0.000 0.593 335 S HN 0.000 nan 8.310 nan 0.000 0.517