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 2iua_1_C DATA FIRST_RESID 3 DATA SEQUENCE QSTYSLEQLA DFLKVEFQGN GATLLSGVEE IEEAKTAHIT FLDNEKYAKH DATA SEQUENCE LKSSEAGAII ISRTQFQKYR DLNKNFLITS ESPSLVFQKC LELFITPVDS DATA SEQUENCE GFPGIHPTAV IHPTAIIEDH VCIEPYAVVC QHAHVGSACH IGSGSVIGAY DATA SEQUENCE STVGEHSYIH PRVVIRERVS IGKRVIIQPG AVIGSCGFGY VTSAFGQHKH DATA SEQUENCE LKHLGKVIIE DDVEIGANTT IDRGRFKHSV VREGSKIDNL VQIAHQVEVG DATA SEQUENCE QHSMIVAQAG IAGSTKIGNH VIIGGQAGIT GHICIADHVI MMAQTGVTKS DATA SEQUENCE ITSPGIYGGA PARPYQEIHR QVAKVRNLPR LEERIAALEK LVQKLE 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.078 176.000 0.130 0.000 1.003 3 Q CA 0.000 55.944 55.803 0.235 0.000 1.022 3 Q CB 0.000 28.823 28.738 0.141 0.000 1.108 4 S N 1.159 116.964 115.700 0.174 0.000 3.605 4 S HA 0.928 5.398 4.470 0.000 0.000 0.301 4 S C -1.024 173.548 174.600 -0.047 0.000 1.083 4 S CA 0.238 58.412 58.200 -0.042 0.000 1.109 4 S CB 1.177 64.231 63.200 -0.243 0.000 1.364 4 S HN 1.114 nan 8.310 nan 0.000 0.758 5 T N -0.112 114.273 114.554 -0.282 0.000 2.909 5 T HA 0.791 5.141 4.350 0.000 0.000 0.299 5 T C -1.791 172.613 174.700 -0.493 0.000 1.073 5 T CA -0.430 61.545 62.100 -0.208 0.000 0.999 5 T CB 1.166 69.955 68.868 -0.131 0.000 1.098 5 T HN 0.492 nan 8.240 nan 0.000 0.477 6 Y N 0.082 120.413 120.300 0.050 0.000 2.609 6 Y HA 0.673 5.223 4.550 0.000 0.000 0.342 6 Y C 0.584 176.474 175.900 -0.017 0.000 1.058 6 Y CA -1.168 56.930 58.100 -0.002 0.000 1.055 6 Y CB 2.147 40.591 38.460 -0.026 0.000 1.292 6 Y HN 0.970 nan 8.280 nan 0.000 0.476 7 S N 0.503 116.277 115.700 0.124 0.000 2.687 7 S HA 0.298 4.768 4.470 0.000 0.000 0.283 7 S C 0.643 175.225 174.600 -0.030 0.000 1.170 7 S CA -0.677 57.533 58.200 0.017 0.000 1.008 7 S CB 1.322 64.507 63.200 -0.025 0.000 1.026 7 S HN 0.708 nan 8.310 nan 0.000 0.541 8 L N 1.319 122.465 121.223 -0.128 0.000 1.997 8 L HA -0.133 4.207 4.340 0.000 0.000 0.216 8 L C 2.679 179.325 176.870 -0.373 0.000 1.074 8 L CA 2.521 57.210 54.840 -0.251 0.000 0.763 8 L CB -1.161 40.672 42.059 -0.378 0.000 0.890 8 L HN 1.049 nan 8.230 nan 0.000 0.434 9 E N -1.249 118.672 120.200 -0.465 0.000 2.058 9 E HA -0.297 4.053 4.350 0.000 0.000 0.194 9 E C 2.140 178.705 176.600 -0.059 0.000 0.997 9 E CA 1.748 57.954 56.400 -0.324 0.000 0.801 9 E CB -0.145 29.458 29.700 -0.161 0.000 0.746 9 E HN 0.648 nan 8.360 nan 0.000 0.450 10 Q N -0.169 119.620 119.800 -0.018 0.000 2.084 10 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 10 Q C 2.293 178.316 176.000 0.037 0.000 0.978 10 Q CA 1.370 57.203 55.803 0.049 0.000 0.844 10 Q CB -0.169 28.634 28.738 0.108 0.000 0.898 10 Q HN 0.272 nan 8.270 nan 0.000 0.426 11 L N 0.656 121.874 121.223 -0.008 0.000 1.989 11 L HA -0.187 4.153 4.340 0.000 0.000 0.211 11 L C 2.235 179.146 176.870 0.068 0.000 1.071 11 L CA 2.084 56.913 54.840 -0.020 0.000 0.749 11 L CB -0.941 41.103 42.059 -0.025 0.000 0.890 11 L HN 0.189 nan 8.230 nan 0.000 0.431 12 A N -0.757 122.099 122.820 0.060 0.000 1.903 12 A HA -0.308 4.012 4.320 0.000 0.000 0.219 12 A C 1.990 179.647 177.584 0.122 0.000 1.191 12 A CA 2.363 54.480 52.037 0.133 0.000 0.638 12 A CB -1.043 18.122 19.000 0.275 0.000 0.823 12 A HN 0.540 nan 8.150 nan 0.000 0.451 13 D N -1.614 118.858 120.400 0.120 0.000 2.117 13 D HA -0.073 4.567 4.640 0.000 0.000 0.198 13 D C 1.592 177.944 176.300 0.088 0.000 0.982 13 D CA 1.138 55.198 54.000 0.100 0.000 0.828 13 D CB -0.359 40.502 40.800 0.101 0.000 0.967 13 D HN 0.510 nan 8.370 nan 0.000 0.464 14 F N 0.639 120.558 119.950 -0.051 0.000 2.069 14 F HA -0.198 4.329 4.527 0.000 0.000 0.298 14 F C 1.710 177.461 175.800 -0.080 0.000 1.113 14 F CA 1.023 58.970 58.000 -0.090 0.000 1.214 14 F CB 0.023 38.918 39.000 -0.175 0.000 0.978 14 F HN -0.094 nan 8.300 nan 0.000 0.474 15 L N 0.858 122.071 121.223 -0.017 0.000 2.465 15 L HA -0.066 4.274 4.340 0.000 0.000 0.224 15 L C 0.940 177.744 176.870 -0.108 0.000 1.145 15 L CA 1.036 55.818 54.840 -0.097 0.000 0.834 15 L CB -1.321 40.758 42.059 0.033 0.000 0.944 15 L HN 0.166 nan 8.230 nan 0.000 0.451 16 K N -1.155 119.200 120.400 -0.077 0.000 3.150 16 K HA -0.159 4.161 4.320 0.000 0.000 0.267 16 K C -0.616 175.971 176.600 -0.021 0.000 1.028 16 K CA 0.087 56.343 56.287 -0.051 0.000 0.753 16 K CB -1.623 30.825 32.500 -0.087 0.000 1.288 16 K HN 0.074 nan 8.250 nan 0.000 0.473 17 V N 0.410 120.333 119.914 0.014 0.000 2.876 17 V HA 0.206 4.326 4.120 0.000 0.000 0.312 17 V C 0.168 176.296 176.094 0.057 0.000 1.085 17 V CA -0.892 61.422 62.300 0.023 0.000 0.945 17 V CB 1.956 33.797 31.823 0.031 0.000 1.017 17 V HN 0.300 nan 8.190 nan 0.000 0.428 18 E N 2.947 123.156 120.200 0.015 0.000 2.366 18 E HA 0.373 4.723 4.350 0.000 0.000 0.266 18 E C -1.374 175.265 176.600 0.065 0.000 1.051 18 E CA -0.345 56.054 56.400 -0.002 0.000 0.884 18 E CB 1.041 30.691 29.700 -0.084 0.000 1.006 18 E HN 0.516 nan 8.360 nan 0.000 0.417 19 F N 1.351 121.295 119.950 -0.009 0.000 2.561 19 F HA 0.484 5.011 4.527 0.000 0.000 0.321 19 F C -0.993 174.843 175.800 0.059 0.000 1.065 19 F CA -0.960 57.055 58.000 0.025 0.000 0.934 19 F CB 1.371 40.402 39.000 0.051 0.000 1.215 19 F HN 0.385 nan 8.300 nan 0.000 0.471 20 Q N 2.627 122.620 119.800 0.321 0.000 2.331 20 Q HA 0.644 4.984 4.340 0.000 0.000 0.272 20 Q C -0.497 175.781 176.000 0.464 0.000 1.062 20 Q CA -0.267 55.721 55.803 0.308 0.000 0.806 20 Q CB 2.191 31.143 28.738 0.358 0.000 1.312 20 Q HN 1.563 nan 8.270 nan 0.000 0.431 21 G N 2.530 111.562 108.800 0.386 0.000 2.331 21 G HA2 -0.160 3.800 3.960 0.000 0.000 0.479 21 G HA3 -0.160 3.800 3.960 0.000 0.000 0.479 21 G C -1.448 173.649 174.900 0.328 0.000 1.262 21 G CA -0.497 44.778 45.100 0.292 0.000 1.029 21 G HN 0.963 nan 8.290 nan 0.000 0.487 22 N N 0.121 118.932 118.700 0.186 0.000 2.414 22 N HA 0.511 5.251 4.740 0.000 0.000 0.256 22 N C 1.154 176.676 175.510 0.020 0.000 1.029 22 N CA 0.567 53.705 53.050 0.146 0.000 0.948 22 N CB 1.610 40.148 38.487 0.084 0.000 1.102 22 N HN 1.135 nan 8.380 nan 0.000 0.496 23 G N 1.655 110.440 108.800 -0.024 0.000 3.061 23 G HA2 0.084 4.044 3.960 0.000 0.000 0.208 23 G HA3 0.084 4.044 3.960 0.000 0.000 0.208 23 G C 0.919 175.691 174.900 -0.213 0.000 1.175 23 G CA 0.184 45.009 45.100 -0.458 0.000 0.812 23 G HN 0.753 nan 8.290 nan 0.000 0.523 24 A N -0.230 122.539 122.820 -0.084 0.000 2.195 24 A HA 0.289 4.609 4.320 0.000 0.000 0.210 24 A C 1.382 178.934 177.584 -0.053 0.000 1.165 24 A CA 0.256 52.264 52.037 -0.048 0.000 0.806 24 A CB -0.030 18.964 19.000 -0.011 0.000 0.847 24 A HN 0.184 nan 8.150 nan 0.000 0.482 25 T N 1.791 116.306 114.554 -0.065 0.000 2.792 25 T HA 0.267 4.617 4.350 0.000 0.000 0.286 25 T C 0.040 174.712 174.700 -0.046 0.000 0.970 25 T CA 0.391 62.460 62.100 -0.052 0.000 1.187 25 T CB -0.053 68.784 68.868 -0.052 0.000 0.915 25 T HN 0.236 nan 8.240 nan 0.000 0.529 26 L N 4.773 125.973 121.223 -0.038 0.000 2.367 26 L HA 0.420 4.760 4.340 0.000 0.000 0.275 26 L C -0.354 176.500 176.870 -0.026 0.000 1.129 26 L CA -0.381 54.442 54.840 -0.028 0.000 0.839 26 L CB 0.320 42.355 42.059 -0.040 0.000 1.133 26 L HN 0.511 nan 8.230 nan 0.000 0.453 27 L N 1.292 122.523 121.223 0.013 0.000 2.424 27 L HA 0.634 4.974 4.340 0.000 0.000 0.258 27 L C 0.235 177.132 176.870 0.044 0.000 0.995 27 L CA -0.348 54.500 54.840 0.013 0.000 0.821 27 L CB 1.930 44.017 42.059 0.046 0.000 1.383 27 L HN 0.436 nan 8.230 nan 0.000 0.410 28 S N -1.972 113.661 115.700 -0.112 0.000 2.744 28 S HA 0.733 5.204 4.470 0.000 0.000 0.265 28 S C 0.400 174.387 174.600 -1.022 0.000 1.065 28 S CA 0.233 58.257 58.200 -0.293 0.000 1.191 28 S CB 0.554 63.648 63.200 -0.176 0.000 1.150 28 S HN 1.205 nan 8.310 nan 0.000 0.646 29 G N 1.054 109.349 108.800 -0.841 0.000 2.749 29 G HA2 0.652 4.612 3.960 0.000 0.000 0.300 29 G HA3 0.652 4.612 3.960 0.000 0.000 0.300 29 G C -1.236 173.468 174.900 -0.327 0.000 1.352 29 G CA -0.125 44.410 45.100 -0.941 0.000 0.789 29 G HN 0.960 nan 8.290 nan 0.000 0.509 30 V N -2.609 117.202 119.914 -0.171 0.000 3.046 30 V HA 1.001 5.121 4.120 0.000 0.000 0.316 30 V C -0.741 175.275 176.094 -0.129 0.000 1.104 30 V CA -0.956 61.365 62.300 0.036 0.000 1.006 30 V CB 1.780 33.680 31.823 0.129 0.000 1.058 30 V HN 1.137 nan 8.190 nan 0.000 0.440 31 E N -0.042 120.164 120.200 0.010 0.000 2.431 31 E HA 0.280 4.630 4.350 0.000 0.000 0.287 31 E C -0.954 175.615 176.600 -0.052 0.000 1.032 31 E CA -0.391 55.921 56.400 -0.146 0.000 0.839 31 E CB 1.673 31.070 29.700 -0.504 0.000 1.218 31 E HN 0.950 nan 8.360 nan 0.000 0.424 32 E N 2.724 122.850 120.200 -0.122 0.000 2.459 32 E HA -0.019 4.332 4.350 0.000 0.000 0.264 32 E C 1.082 177.521 176.600 -0.268 0.000 1.055 32 E CA 0.609 56.867 56.400 -0.236 0.000 0.957 32 E CB 0.492 30.026 29.700 -0.278 0.000 0.952 32 E HN 0.653 nan 8.360 nan 0.000 0.448 33 I N 2.802 123.154 120.570 -0.363 0.000 2.248 33 I HA -0.347 3.823 4.170 0.000 0.000 0.248 33 I C 1.507 177.477 176.117 -0.246 0.000 1.107 33 I CA 1.704 62.833 61.300 -0.286 0.000 1.373 33 I CB 0.098 37.925 38.000 -0.290 0.000 1.055 33 I HN 0.585 nan 8.210 nan 0.000 0.418 34 E N 1.130 121.095 120.200 -0.391 0.000 1.996 34 E HA -0.242 4.108 4.350 0.000 0.000 0.197 34 E C 1.551 178.045 176.600 -0.176 0.000 1.002 34 E CA 1.683 57.868 56.400 -0.357 0.000 0.840 34 E CB -0.449 28.903 29.700 -0.580 0.000 0.786 34 E HN 0.568 nan 8.360 nan 0.000 0.469 35 E N 1.100 121.200 120.200 -0.166 0.000 2.301 35 E HA 0.189 4.539 4.350 0.000 0.000 0.195 35 E C -0.605 176.004 176.600 0.016 0.000 1.171 35 E CA 0.004 56.361 56.400 -0.071 0.000 1.142 35 E CB -0.077 29.578 29.700 -0.075 0.000 1.218 35 E HN 0.152 nan 8.360 nan 0.000 0.448 36 A N 2.081 124.914 122.820 0.022 0.000 2.328 36 A HA 0.350 4.670 4.320 0.000 0.000 0.284 36 A C 0.373 178.015 177.584 0.095 0.000 1.160 36 A CA -0.667 51.465 52.037 0.158 0.000 0.818 36 A CB 0.466 19.517 19.000 0.085 0.000 1.087 36 A HN 0.416 nan 8.150 nan 0.000 0.504 37 K N 0.720 121.150 120.400 0.051 0.000 2.416 37 K HA 0.485 4.805 4.320 0.000 0.000 0.244 37 K C 0.477 176.964 176.600 -0.188 0.000 1.044 37 K CA 0.015 56.212 56.287 -0.151 0.000 0.972 37 K CB 0.248 32.590 32.500 -0.264 0.000 1.286 37 K HN 0.364 nan 8.250 nan 0.000 0.500 38 T N -0.789 113.664 114.554 -0.168 0.000 2.996 38 T HA -0.108 4.242 4.350 0.000 0.000 0.271 38 T C 1.564 176.170 174.700 -0.156 0.000 1.126 38 T CA 1.150 63.172 62.100 -0.129 0.000 1.103 38 T CB -0.347 68.460 68.868 -0.103 0.000 0.870 38 T HN 0.623 nan 8.240 nan 0.000 0.528 39 A N 0.344 122.993 122.820 -0.286 0.000 2.267 39 A HA 0.245 4.565 4.320 0.000 0.000 0.213 39 A C 0.476 177.945 177.584 -0.192 0.000 1.192 39 A CA -0.197 51.677 52.037 -0.272 0.000 0.851 39 A CB -0.201 18.596 19.000 -0.339 0.000 0.881 39 A HN 0.649 nan 8.150 nan 0.000 0.494 40 H N -0.960 118.073 119.070 -0.062 0.000 2.458 40 H HA 0.556 5.112 4.556 0.000 0.000 0.330 40 H C -0.740 174.602 175.328 0.024 0.000 1.111 40 H CA -0.834 55.190 56.048 -0.041 0.000 1.245 40 H CB 1.513 31.257 29.762 -0.030 0.000 1.456 40 H HN 0.210 nan 8.280 nan 0.000 0.488 41 I N 1.797 122.500 120.570 0.222 0.000 2.440 41 I HA 0.214 4.384 4.170 0.000 0.000 0.294 41 I C 0.647 176.978 176.117 0.356 0.000 0.995 41 I CA 0.189 61.640 61.300 0.251 0.000 1.306 41 I CB 1.580 39.742 38.000 0.269 0.000 1.407 41 I HN 0.561 nan 8.210 nan 0.000 0.501 42 T N 4.920 119.671 114.554 0.328 0.000 2.696 42 T HA 0.771 5.121 4.350 0.000 0.000 0.291 42 T C -1.425 173.471 174.700 0.326 0.000 1.095 42 T CA -0.468 61.804 62.100 0.287 0.000 1.026 42 T CB 1.352 70.253 68.868 0.055 0.000 1.390 42 T HN 0.444 nan 8.240 nan 0.000 0.513 43 F N 0.354 120.245 119.950 -0.099 0.000 2.711 43 F HA 0.846 5.373 4.527 0.000 0.000 0.313 43 F C -2.314 173.447 175.800 -0.064 0.000 1.141 43 F CA -1.390 56.577 58.000 -0.056 0.000 0.941 43 F CB 1.223 40.171 39.000 -0.086 0.000 1.349 43 F HN 0.517 nan 8.300 nan 0.000 0.464 44 L N 2.276 123.510 121.223 0.019 0.000 2.372 44 L HA 0.589 4.929 4.340 0.000 0.000 0.273 44 L C -1.322 175.622 176.870 0.123 0.000 0.989 44 L CA 0.214 55.017 54.840 -0.061 0.000 0.841 44 L CB 1.403 43.472 42.059 0.016 0.000 1.225 44 L HN 0.774 nan 8.230 nan 0.000 0.414 45 D N 2.694 123.144 120.400 0.083 0.000 2.760 45 D HA 0.261 4.901 4.640 0.000 0.000 0.314 45 D C -0.357 176.005 176.300 0.104 0.000 1.464 45 D CA 0.139 54.261 54.000 0.202 0.000 0.797 45 D CB 0.513 41.569 40.800 0.427 0.000 1.149 45 D HN 0.739 nan 8.370 nan 0.000 0.455 46 N N -1.065 117.660 118.700 0.041 0.000 2.687 46 N HA 0.174 4.914 4.740 0.000 0.000 0.181 46 N C 0.489 176.000 175.510 0.002 0.000 1.782 46 N CA -0.138 52.914 53.050 0.002 0.000 1.256 46 N CB 1.124 39.577 38.487 -0.056 0.000 2.068 46 N HN -0.169 nan 8.380 nan 0.000 0.467 47 E N -0.576 119.603 120.200 -0.036 0.000 2.370 47 E HA 0.070 4.420 4.350 0.000 0.000 0.195 47 E C 0.918 177.496 176.600 -0.036 0.000 1.001 47 E CA 0.451 56.848 56.400 -0.006 0.000 1.531 47 E CB 0.455 30.161 29.700 0.010 0.000 2.982 47 E HN 0.602 nan 8.360 nan 0.000 1.057 48 K N 0.116 120.435 120.400 -0.136 0.000 2.442 48 K HA -0.044 4.276 4.320 0.000 0.000 0.198 48 K C 1.206 177.737 176.600 -0.115 0.000 1.044 48 K CA 1.285 57.462 56.287 -0.182 0.000 0.948 48 K CB -0.229 32.097 32.500 -0.290 0.000 0.762 48 K HN 0.185 nan 8.250 nan 0.000 0.472 49 Y N -0.082 120.244 120.300 0.044 0.000 2.467 49 Y HA 0.309 4.859 4.550 0.000 0.000 0.250 49 Y C 2.287 178.233 175.900 0.077 0.000 1.155 49 Y CA -0.430 57.746 58.100 0.127 0.000 1.249 49 Y CB 0.494 38.964 38.460 0.016 0.000 1.146 49 Y HN 0.108 nan 8.280 nan 0.000 0.524 50 A N 1.698 124.599 122.820 0.136 0.000 1.940 50 A HA -0.274 4.046 4.320 0.000 0.000 0.219 50 A C 2.186 179.795 177.584 0.042 0.000 1.176 50 A CA 2.049 54.128 52.037 0.069 0.000 0.631 50 A CB -0.475 18.594 19.000 0.115 0.000 0.814 50 A HN 0.577 nan 8.150 nan 0.000 0.446 51 K N -0.895 119.522 120.400 0.028 0.000 2.218 51 K HA -0.233 4.087 4.320 0.000 0.000 0.205 51 K C 1.389 177.930 176.600 -0.099 0.000 1.046 51 K CA 1.932 58.190 56.287 -0.049 0.000 0.933 51 K CB -0.655 31.770 32.500 -0.125 0.000 0.728 51 K HN 0.650 nan 8.250 nan 0.000 0.454 52 H N -0.413 118.665 119.070 0.014 0.000 2.556 52 H HA 0.057 4.613 4.556 0.000 0.000 0.268 52 H C 1.527 176.821 175.328 -0.057 0.000 0.996 52 H CA 0.317 56.352 56.048 -0.022 0.000 1.157 52 H CB 0.302 30.038 29.762 -0.044 0.000 1.355 52 H HN 0.092 nan 8.280 nan 0.000 0.597 53 L N 0.999 122.223 121.223 0.002 0.000 2.034 53 L HA -0.047 4.293 4.340 0.000 0.000 0.203 53 L C 2.280 179.129 176.870 -0.034 0.000 1.074 53 L CA 1.637 56.425 54.840 -0.086 0.000 0.748 53 L CB -0.507 41.356 42.059 -0.326 0.000 0.905 53 L HN 0.021 nan 8.230 nan 0.000 0.439 54 K N -0.625 119.778 120.400 0.005 0.000 2.127 54 K HA -0.240 4.080 4.320 0.000 0.000 0.212 54 K C 1.517 178.142 176.600 0.041 0.000 1.050 54 K CA 2.200 58.526 56.287 0.065 0.000 0.929 54 K CB -0.241 32.309 32.500 0.083 0.000 0.715 54 K HN 0.580 nan 8.250 nan 0.000 0.457 55 S N -1.025 114.691 115.700 0.027 0.000 2.559 55 S HA 0.135 4.605 4.470 0.000 0.000 0.226 55 S C 0.391 175.001 174.600 0.017 0.000 1.000 55 S CA -0.399 57.816 58.200 0.023 0.000 0.948 55 S CB 0.538 63.754 63.200 0.026 0.000 0.870 55 S HN 0.242 nan 8.310 nan 0.000 0.497 56 S N 1.237 116.942 115.700 0.008 0.000 2.579 56 S HA 0.208 4.678 4.470 0.000 0.000 0.275 56 S C 0.479 175.062 174.600 -0.029 0.000 1.345 56 S CA -0.181 58.011 58.200 -0.012 0.000 1.031 56 S CB 0.736 63.917 63.200 -0.031 0.000 0.892 56 S HN 0.515 nan 8.310 nan 0.000 0.529 57 E N 1.338 121.519 120.200 -0.032 0.000 2.603 57 E HA 0.314 4.664 4.350 0.000 0.000 0.211 57 E C 0.220 176.792 176.600 -0.045 0.000 0.995 57 E CA -0.324 56.053 56.400 -0.039 0.000 0.990 57 E CB 0.731 30.410 29.700 -0.034 0.000 1.036 57 E HN 0.749 nan 8.360 nan 0.000 0.475 58 A N 0.463 123.260 122.820 -0.038 0.000 2.586 58 A HA 0.155 4.475 4.320 0.000 0.000 0.231 58 A C 1.511 179.071 177.584 -0.040 0.000 1.055 58 A CA 0.789 52.816 52.037 -0.016 0.000 0.756 58 A CB 0.242 19.239 19.000 -0.005 0.000 0.988 58 A HN 0.389 nan 8.150 nan 0.000 0.509 59 G N 0.616 109.402 108.800 -0.022 0.000 2.484 59 G HA2 0.397 4.357 3.960 0.000 0.000 0.218 59 G HA3 0.397 4.357 3.960 0.000 0.000 0.218 59 G C 0.505 175.391 174.900 -0.023 0.000 1.130 59 G CA 1.230 46.310 45.100 -0.034 0.000 0.784 59 G HN 1.887 nan 8.290 nan 0.000 0.543 60 A N -0.436 122.388 122.820 0.007 0.000 2.532 60 A HA 0.643 4.963 4.320 0.000 0.000 0.296 60 A C -1.323 176.301 177.584 0.067 0.000 1.058 60 A CA -0.609 51.445 52.037 0.030 0.000 0.729 60 A CB 0.908 19.953 19.000 0.075 0.000 1.285 60 A HN 0.148 nan 8.150 nan 0.000 0.396 61 I N 3.315 123.919 120.570 0.056 0.000 2.411 61 I HA 0.340 4.510 4.170 0.000 0.000 0.284 61 I C -0.474 175.807 176.117 0.273 0.000 1.012 61 I CA -0.401 60.987 61.300 0.147 0.000 1.119 61 I CB 1.550 39.604 38.000 0.091 0.000 1.261 61 I HN 0.532 nan 8.210 nan 0.000 0.448 62 I N 7.059 127.798 120.570 0.282 0.000 2.471 62 I HA 0.313 4.483 4.170 0.000 0.000 0.286 62 I C -0.147 176.137 176.117 0.279 0.000 1.079 62 I CA 0.197 61.660 61.300 0.271 0.000 1.398 62 I CB 0.774 38.945 38.000 0.285 0.000 1.403 62 I HN 0.522 nan 8.210 nan 0.000 0.530 63 I N 5.365 126.069 120.570 0.223 0.000 2.752 63 I HA 0.285 4.455 4.170 0.000 0.000 0.295 63 I C 0.074 176.272 176.117 0.134 0.000 1.219 63 I CA -0.372 61.058 61.300 0.217 0.000 1.030 63 I CB 2.116 40.296 38.000 0.300 0.000 1.259 63 I HN 0.667 nan 8.210 nan 0.000 0.423 64 S N 6.401 122.188 115.700 0.145 0.000 2.585 64 S HA 0.322 4.792 4.470 0.000 0.000 0.273 64 S C 1.203 175.870 174.600 0.113 0.000 1.339 64 S CA -0.470 57.794 58.200 0.105 0.000 1.028 64 S CB 1.470 64.731 63.200 0.103 0.000 0.906 64 S HN 0.744 nan 8.310 nan 0.000 0.528 65 R N 1.752 122.296 120.500 0.074 0.000 2.133 65 R HA -0.098 4.242 4.340 0.000 0.000 0.247 65 R C 2.202 178.578 176.300 0.125 0.000 1.151 65 R CA 2.089 58.245 56.100 0.094 0.000 0.971 65 R CB -1.867 28.464 30.300 0.052 0.000 0.866 65 R HN 0.851 nan 8.270 nan 0.000 0.447 66 T N 1.213 115.820 114.554 0.089 0.000 2.732 66 T HA -0.088 4.262 4.350 0.000 0.000 0.261 66 T C 1.833 176.576 174.700 0.072 0.000 1.040 66 T CA 0.873 63.012 62.100 0.064 0.000 1.145 66 T CB -0.038 68.858 68.868 0.047 0.000 0.866 66 T HN 0.155 nan 8.240 nan 0.000 0.427 67 Q N 0.294 120.166 119.800 0.120 0.000 2.167 67 Q HA 0.048 4.388 4.340 0.000 0.000 0.202 67 Q C 1.974 178.083 176.000 0.182 0.000 0.970 67 Q CA 0.975 56.878 55.803 0.167 0.000 0.855 67 Q CB -0.641 28.239 28.738 0.237 0.000 0.911 67 Q HN 0.619 nan 8.270 nan 0.000 0.438 68 F N 1.467 121.412 119.950 -0.009 0.000 2.250 68 F HA -0.296 4.231 4.527 0.000 0.000 0.301 68 F C 2.280 177.988 175.800 -0.154 0.000 1.077 68 F CA 1.079 59.005 58.000 -0.124 0.000 1.348 68 F CB 0.299 39.219 39.000 -0.133 0.000 1.040 68 F HN 0.106 nan 8.300 nan 0.000 0.509 69 Q N 0.888 120.582 119.800 -0.177 0.000 2.170 69 Q HA -0.191 4.149 4.340 0.000 0.000 0.203 69 Q C 1.864 177.656 176.000 -0.346 0.000 0.976 69 Q CA 1.679 57.316 55.803 -0.277 0.000 0.858 69 Q CB -0.132 28.522 28.738 -0.140 0.000 0.907 69 Q HN 0.339 nan 8.270 nan 0.000 0.433 70 K N -1.681 118.486 120.400 -0.389 0.000 2.400 70 K HA -0.002 4.318 4.320 0.000 0.000 0.194 70 K C 0.166 176.292 176.600 -0.791 0.000 1.033 70 K CA 0.534 56.444 56.287 -0.629 0.000 1.021 70 K CB 0.421 32.417 32.500 -0.840 0.000 0.808 70 K HN 0.274 nan 8.250 nan 0.000 0.505 71 Y N -0.839 119.338 120.300 -0.205 0.000 2.666 71 Y HA 0.142 4.692 4.550 0.000 0.000 0.260 71 Y C 1.277 177.011 175.900 -0.276 0.000 1.089 71 Y CA -0.660 57.366 58.100 -0.124 0.000 1.246 71 Y CB 0.378 38.872 38.460 0.055 0.000 1.353 71 Y HN -0.081 nan 8.280 nan 0.000 0.558 72 R N 0.712 120.890 120.500 -0.536 0.000 2.241 72 R HA -0.131 4.209 4.340 0.000 0.000 0.224 72 R C 0.873 177.063 176.300 -0.182 0.000 1.101 72 R CA 1.752 57.425 56.100 -0.713 0.000 0.995 72 R CB -0.522 28.947 30.300 -1.385 0.000 0.870 72 R HN 0.310 nan 8.270 nan 0.000 0.463 73 D N 1.889 122.226 120.400 -0.104 0.000 2.149 73 D HA -0.114 4.526 4.640 0.000 0.000 0.201 73 D C 1.020 177.383 176.300 0.106 0.000 0.972 73 D CA 0.466 54.466 54.000 -0.001 0.000 0.835 73 D CB -0.381 40.404 40.800 -0.025 0.000 0.966 73 D HN 0.242 nan 8.370 nan 0.000 0.476 74 L N 1.642 122.981 121.223 0.193 0.000 2.483 74 L HA 0.016 4.356 4.340 0.000 0.000 0.275 74 L C 1.449 178.483 176.870 0.272 0.000 1.220 74 L CA -0.153 54.831 54.840 0.240 0.000 0.833 74 L CB 0.108 42.354 42.059 0.313 0.000 1.102 74 L HN 0.096 nan 8.230 nan 0.000 0.490 75 N N 0.527 119.322 118.700 0.159 0.000 2.327 75 N HA 0.008 4.748 4.740 0.000 0.000 0.231 75 N C -0.185 175.344 175.510 0.033 0.000 1.130 75 N CA -0.344 52.779 53.050 0.121 0.000 0.845 75 N CB 0.104 38.641 38.487 0.083 0.000 1.073 75 N HN 0.358 nan 8.380 nan 0.000 0.496 76 K N 1.134 121.491 120.400 -0.072 0.000 2.382 76 K HA 0.155 4.475 4.320 0.000 0.000 0.275 76 K C 0.087 176.403 176.600 -0.475 0.000 1.009 76 K CA -0.260 55.812 56.287 -0.359 0.000 0.970 76 K CB 0.294 32.405 32.500 -0.648 0.000 0.934 76 K HN 0.163 nan 8.250 nan 0.000 0.479 77 N N 3.063 121.584 118.700 -0.298 0.000 2.438 77 N HA 0.036 4.776 4.740 0.000 0.000 0.267 77 N C -0.749 174.602 175.510 -0.265 0.000 1.222 77 N CA 0.486 53.449 53.050 -0.145 0.000 0.930 77 N CB 0.107 38.560 38.487 -0.058 0.000 1.083 77 N HN 0.267 nan 8.380 nan 0.000 0.476 78 F N 1.429 121.495 119.950 0.194 0.000 2.480 78 F HA 0.453 4.980 4.527 0.000 0.000 0.329 78 F C 0.413 176.284 175.800 0.118 0.000 1.091 78 F CA -0.945 57.152 58.000 0.162 0.000 0.972 78 F CB 1.510 40.635 39.000 0.209 0.000 1.150 78 F HN 0.068 nan 8.300 nan 0.000 0.467 79 L N 4.591 125.985 121.223 0.284 0.000 2.298 79 L HA 0.519 4.859 4.340 0.000 0.000 0.284 79 L C -1.057 175.855 176.870 0.070 0.000 1.013 79 L CA -0.600 54.346 54.840 0.176 0.000 0.824 79 L CB 1.214 43.370 42.059 0.163 0.000 1.221 79 L HN 0.441 nan 8.230 nan 0.000 0.418 80 I N 2.528 123.052 120.570 -0.077 0.000 2.339 80 I HA 0.469 4.639 4.170 0.000 0.000 0.290 80 I C 0.284 176.338 176.117 -0.106 0.000 0.994 80 I CA 0.018 61.186 61.300 -0.220 0.000 1.191 80 I CB 1.834 39.449 38.000 -0.643 0.000 1.343 80 I HN 0.413 nan 8.210 nan 0.000 0.458 81 T N 2.419 116.946 114.554 -0.046 0.000 2.907 81 T HA 0.400 4.750 4.350 0.000 0.000 0.292 81 T C 0.674 175.370 174.700 -0.006 0.000 1.043 81 T CA -0.424 61.666 62.100 -0.018 0.000 1.003 81 T CB 1.294 70.167 68.868 0.008 0.000 1.084 81 T HN 0.640 nan 8.240 nan 0.000 0.483 82 S N 1.802 117.498 115.700 -0.007 0.000 2.597 82 S HA 0.308 4.778 4.470 0.000 0.000 0.224 82 S C 0.283 174.886 174.600 0.004 0.000 0.955 82 S CA -0.488 57.714 58.200 0.003 0.000 0.933 82 S CB -0.251 62.947 63.200 -0.002 0.000 0.788 82 S HN 0.747 nan 8.310 nan 0.000 0.488 83 E N 1.195 121.398 120.200 0.003 0.000 2.284 83 E HA 0.398 4.748 4.350 0.000 0.000 0.255 83 E C -0.600 176.008 176.600 0.013 0.000 1.052 83 E CA -0.970 55.430 56.400 0.002 0.000 0.904 83 E CB 0.505 30.199 29.700 -0.011 0.000 1.217 83 E HN 0.126 nan 8.360 nan 0.000 0.438 84 S N 1.205 116.909 115.700 0.006 0.000 2.629 84 S HA -0.002 4.468 4.470 0.000 0.000 0.302 84 S C -1.755 172.846 174.600 0.002 0.000 1.244 84 S CA -1.125 57.081 58.200 0.009 0.000 1.098 84 S CB 0.128 63.325 63.200 -0.005 0.000 0.858 84 S HN 0.244 nan 8.310 nan 0.000 0.502 85 P HA -0.100 nan 4.420 nan 0.000 0.215 85 P C 1.733 178.937 177.300 -0.161 0.000 1.153 85 P CA 0.892 64.022 63.100 0.049 0.000 0.853 85 P CB 0.002 31.820 31.700 0.197 0.000 0.788 86 S N -1.201 114.329 115.700 -0.282 0.000 2.370 86 S HA -0.142 4.328 4.470 0.000 0.000 0.226 86 S C 1.825 176.281 174.600 -0.241 0.000 1.033 86 S CA 1.063 58.912 58.200 -0.584 0.000 1.011 86 S CB -1.011 62.031 63.200 -0.263 0.000 0.852 86 S HN -0.027 nan 8.310 nan 0.000 0.457 87 L N 0.797 121.953 121.223 -0.111 0.000 2.027 87 L HA -0.064 4.277 4.340 0.000 0.000 0.206 87 L C 2.512 179.351 176.870 -0.052 0.000 1.074 87 L CA 1.188 55.991 54.840 -0.061 0.000 0.745 87 L CB -0.608 41.427 42.059 -0.041 0.000 0.898 87 L HN 0.234 nan 8.230 nan 0.000 0.433 88 V N -0.366 119.526 119.914 -0.036 0.000 2.332 88 V HA -0.336 3.784 4.120 0.000 0.000 0.248 88 V C 2.237 178.335 176.094 0.007 0.000 1.055 88 V CA 1.963 64.257 62.300 -0.010 0.000 1.038 88 V CB -0.686 31.149 31.823 0.020 0.000 0.651 88 V HN 0.369 nan 8.190 nan 0.000 0.450 89 F N 1.128 120.969 119.950 -0.182 0.000 2.126 89 F HA -0.273 4.254 4.527 0.000 0.000 0.299 89 F C 2.506 178.238 175.800 -0.115 0.000 1.096 89 F CA 2.297 60.189 58.000 -0.180 0.000 1.255 89 F CB -0.308 38.381 39.000 -0.518 0.000 0.997 89 F HN 0.144 nan 8.300 nan 0.000 0.479 90 Q N 0.927 120.636 119.800 -0.151 0.000 2.096 90 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 90 Q C 2.098 177.983 176.000 -0.192 0.000 0.982 90 Q CA 2.093 57.789 55.803 -0.179 0.000 0.850 90 Q CB -0.262 28.437 28.738 -0.065 0.000 0.901 90 Q HN 0.433 nan 8.270 nan 0.000 0.422 91 K N -0.997 119.327 120.400 -0.127 0.000 2.152 91 K HA -0.151 4.169 4.320 0.000 0.000 0.206 91 K C 2.160 178.691 176.600 -0.115 0.000 1.048 91 K CA 1.343 57.588 56.287 -0.071 0.000 0.933 91 K CB -0.170 32.320 32.500 -0.017 0.000 0.721 91 K HN 0.321 nan 8.250 nan 0.000 0.447 92 C N 0.336 119.516 119.300 -0.201 0.000 2.518 92 C HA -0.029 4.431 4.460 0.000 0.000 0.279 92 C C 2.430 177.227 174.990 -0.322 0.000 1.279 92 C CA -0.088 58.773 59.018 -0.262 0.000 1.703 92 C CB -0.793 26.850 27.740 -0.161 0.000 2.072 92 C HN 0.476 nan 8.230 nan 0.000 0.487 93 L N 2.100 123.081 121.223 -0.403 0.000 2.034 93 L HA -0.248 4.092 4.340 0.000 0.000 0.217 93 L C 2.213 178.989 176.870 -0.157 0.000 1.077 93 L CA 2.074 56.753 54.840 -0.268 0.000 0.769 93 L CB -0.990 40.854 42.059 -0.359 0.000 0.890 93 L HN 0.437 nan 8.230 nan 0.000 0.435 94 E N -0.803 119.282 120.200 -0.190 0.000 2.418 94 E HA -0.134 4.216 4.350 0.000 0.000 0.197 94 E C 2.153 178.623 176.600 -0.216 0.000 1.026 94 E CA 0.671 56.982 56.400 -0.148 0.000 0.862 94 E CB -0.189 29.447 29.700 -0.107 0.000 0.799 94 E HN 0.578 nan 8.360 nan 0.000 0.518 95 L N -0.610 120.361 121.223 -0.420 0.000 2.313 95 L HA -0.019 4.321 4.340 0.000 0.000 0.214 95 L C 1.511 178.012 176.870 -0.615 0.000 1.119 95 L CA 0.828 55.288 54.840 -0.634 0.000 0.809 95 L CB -0.037 41.388 42.059 -1.056 0.000 0.933 95 L HN 0.147 nan 8.230 nan 0.000 0.449 96 F N -0.865 119.062 119.950 -0.039 0.000 2.602 96 F HA 0.275 4.802 4.527 0.000 0.000 0.284 96 F C 0.958 176.743 175.800 -0.026 0.000 1.111 96 F CA -0.293 57.695 58.000 -0.019 0.000 1.405 96 F CB 0.557 39.546 39.000 -0.017 0.000 1.121 96 F HN -0.221 nan 8.300 nan 0.000 0.603 97 I N 0.639 121.273 120.570 0.107 0.000 2.530 97 I HA 0.391 4.561 4.170 0.000 0.000 0.297 97 I C -0.428 175.692 176.117 0.006 0.000 1.011 97 I CA -0.811 60.521 61.300 0.054 0.000 1.107 97 I CB 2.006 40.036 38.000 0.049 0.000 1.285 97 I HN -0.104 nan 8.210 nan 0.000 0.436 98 T N 1.645 116.201 114.554 0.004 0.000 2.887 98 T HA 0.655 5.005 4.350 0.000 0.000 0.288 98 T C -2.416 172.280 174.700 -0.008 0.000 1.021 98 T CA -1.737 60.357 62.100 -0.010 0.000 1.000 98 T CB 1.303 70.165 68.868 -0.009 0.000 1.034 98 T HN 0.278 nan 8.240 nan 0.000 0.467 99 P HA 0.441 nan 4.420 nan 0.000 0.269 99 P C -0.911 176.386 177.300 -0.006 0.000 1.215 99 P CA -0.666 62.425 63.100 -0.016 0.000 0.780 99 P CB 0.375 32.054 31.700 -0.034 0.000 0.898 100 V N -0.973 118.943 119.914 0.003 0.000 2.540 100 V HA 0.473 4.593 4.120 0.000 0.000 0.302 100 V C -0.095 176.017 176.094 0.030 0.000 1.035 100 V CA -1.128 61.179 62.300 0.013 0.000 0.873 100 V CB 1.461 33.292 31.823 0.013 0.000 0.992 100 V HN 0.616 nan 8.190 nan 0.000 0.428 101 D N 3.246 123.669 120.400 0.038 0.000 2.447 101 D HA 0.274 4.914 4.640 0.000 0.000 0.265 101 D C 1.297 177.639 176.300 0.071 0.000 1.250 101 D CA 0.072 54.117 54.000 0.075 0.000 1.046 101 D CB 1.006 41.859 40.800 0.088 0.000 1.095 101 D HN 0.603 nan 8.370 nan 0.000 0.555 102 S N -2.482 113.288 115.700 0.116 0.000 2.501 102 S HA 0.269 4.739 4.470 0.000 0.000 0.220 102 S C 1.760 176.296 174.600 -0.106 0.000 0.997 102 S CA 0.295 58.557 58.200 0.104 0.000 0.919 102 S CB -0.578 62.794 63.200 0.288 0.000 0.778 102 S HN 1.394 nan 8.310 nan 0.000 0.523 103 G N 0.345 109.065 108.800 -0.134 0.000 2.141 103 G HA2 -0.212 3.748 3.960 0.000 0.000 0.242 103 G HA3 -0.212 3.748 3.960 0.000 0.000 0.242 103 G C -0.191 174.418 174.900 -0.485 0.000 0.982 103 G CA -0.016 44.893 45.100 -0.318 0.000 0.662 103 G HN 0.542 nan 8.290 nan 0.000 0.527 104 F N 2.199 122.179 119.950 0.050 0.000 2.443 104 F HA 0.458 4.985 4.527 0.000 0.000 0.369 104 F C -1.570 174.260 175.800 0.050 0.000 1.090 104 F CA -1.974 56.057 58.000 0.053 0.000 1.129 104 F CB 2.027 41.037 39.000 0.016 0.000 1.367 104 F HN -0.049 nan 8.300 nan 0.000 0.465 105 P HA 0.503 nan 4.420 nan 0.000 0.282 105 P C 0.527 177.883 177.300 0.093 0.000 1.259 105 P CA 0.092 63.263 63.100 0.118 0.000 0.826 105 P CB 1.687 33.432 31.700 0.076 0.000 1.064 106 G N 1.603 110.437 108.800 0.057 0.000 2.566 106 G HA2 -0.251 3.709 3.960 0.000 0.000 0.280 106 G HA3 -0.251 3.709 3.960 0.000 0.000 0.280 106 G C -0.455 174.444 174.900 -0.002 0.000 1.225 106 G CA 0.012 45.125 45.100 0.022 0.000 0.966 106 G HN 0.619 nan 8.290 nan 0.000 0.560 107 I N 1.455 122.015 120.570 -0.016 0.000 2.307 107 I HA 0.232 4.402 4.170 0.000 0.000 0.287 107 I C 0.853 176.958 176.117 -0.020 0.000 1.054 107 I CA -0.623 60.657 61.300 -0.034 0.000 1.218 107 I CB 1.122 39.088 38.000 -0.056 0.000 1.398 107 I HN 0.540 nan 8.210 nan 0.000 0.475 108 H N 8.603 127.612 119.070 -0.102 0.000 2.928 108 H HA 0.056 4.612 4.556 0.000 0.000 0.338 108 H C -1.685 173.563 175.328 -0.134 0.000 1.047 108 H CA -0.856 55.116 56.048 -0.127 0.000 1.435 108 H CB 1.530 31.149 29.762 -0.238 0.000 1.428 108 H HN 0.362 nan 8.280 nan 0.000 0.590 109 P HA -0.116 nan 4.420 nan 0.000 0.225 109 P C 1.288 178.513 177.300 -0.125 0.000 1.148 109 P CA 1.507 64.448 63.100 -0.265 0.000 0.779 109 P CB 0.016 31.537 31.700 -0.298 0.000 0.780 110 T N -3.789 110.761 114.554 -0.006 0.000 3.088 110 T HA 0.241 4.591 4.350 0.000 0.000 0.259 110 T C 1.018 175.730 174.700 0.020 0.000 1.122 110 T CA 0.069 62.177 62.100 0.013 0.000 1.095 110 T CB -0.811 67.910 68.868 -0.245 0.000 0.930 110 T HN 0.071 nan 8.240 nan 0.000 0.508 111 A N 1.281 124.101 122.820 -0.000 0.000 2.587 111 A HA 0.442 4.762 4.320 0.000 0.000 0.235 111 A C 0.145 177.731 177.584 0.004 0.000 1.044 111 A CA -0.181 51.848 52.037 -0.013 0.000 0.754 111 A CB -0.032 18.946 19.000 -0.038 0.000 0.968 111 A HN 0.392 nan 8.150 nan 0.000 0.509 112 V N 4.707 124.631 119.914 0.017 0.000 2.334 112 V HA 0.366 4.486 4.120 0.000 0.000 0.281 112 V C -0.209 175.889 176.094 0.008 0.000 1.016 112 V CA 0.010 62.320 62.300 0.017 0.000 0.832 112 V CB 0.744 32.589 31.823 0.037 0.000 0.999 112 V HN 0.664 nan 8.190 nan 0.000 0.439 113 I N 4.491 125.057 120.570 -0.007 0.000 2.406 113 I HA 0.393 4.563 4.170 0.000 0.000 0.290 113 I C 0.204 176.323 176.117 0.004 0.000 0.999 113 I CA -0.637 60.660 61.300 -0.004 0.000 1.124 113 I CB 1.423 39.403 38.000 -0.033 0.000 1.289 113 I HN 0.557 nan 8.210 nan 0.000 0.441 114 H N 7.885 126.916 119.070 -0.066 0.000 2.848 114 H HA 0.087 4.643 4.556 0.000 0.000 0.341 114 H C -1.760 173.505 175.328 -0.105 0.000 1.060 114 H CA -0.961 55.040 56.048 -0.078 0.000 1.444 114 H CB 1.582 31.293 29.762 -0.086 0.000 1.446 114 H HN 0.368 nan 8.280 nan 0.000 0.583 115 P HA -0.168 nan 4.420 nan 0.000 0.217 115 P C 1.179 178.415 177.300 -0.106 0.000 1.148 115 P CA 2.152 65.131 63.100 -0.201 0.000 0.834 115 P CB 0.045 31.587 31.700 -0.264 0.000 0.783 116 T N -4.680 109.864 114.554 -0.016 0.000 3.144 116 T HA 0.455 4.805 4.350 0.000 0.000 0.249 116 T C 0.692 175.203 174.700 -0.314 0.000 1.089 116 T CA -0.251 61.700 62.100 -0.248 0.000 0.989 116 T CB -0.471 68.014 68.868 -0.639 0.000 0.992 116 T HN 0.013 nan 8.240 nan 0.000 0.540 117 A N 1.050 123.791 122.820 -0.133 0.000 2.293 117 A HA 0.758 5.078 4.320 0.000 0.000 0.302 117 A C -0.305 177.239 177.584 -0.067 0.000 1.119 117 A CA -0.890 51.084 52.037 -0.105 0.000 0.823 117 A CB 0.434 19.397 19.000 -0.061 0.000 1.097 117 A HN 0.550 nan 8.150 nan 0.000 0.491 118 I N 2.003 122.554 120.570 -0.032 0.000 2.433 118 I HA 0.360 4.530 4.170 0.000 0.000 0.292 118 I C -0.869 175.178 176.117 -0.116 0.000 1.001 118 I CA -0.342 60.950 61.300 -0.014 0.000 1.119 118 I CB 1.728 39.812 38.000 0.141 0.000 1.289 118 I HN 0.359 nan 8.210 nan 0.000 0.438 119 I N 5.493 125.988 120.570 -0.125 0.000 2.418 119 I HA 0.363 4.533 4.170 0.000 0.000 0.287 119 I C 0.317 176.335 176.117 -0.165 0.000 1.008 119 I CA -0.724 60.471 61.300 -0.175 0.000 1.104 119 I CB 1.241 39.165 38.000 -0.128 0.000 1.264 119 I HN 0.509 nan 8.210 nan 0.000 0.438 120 E N 3.302 123.373 120.200 -0.215 0.000 2.816 120 E HA 0.137 4.487 4.350 0.000 0.000 0.260 120 E C -0.428 176.079 176.600 -0.155 0.000 1.414 120 E CA -0.367 55.941 56.400 -0.153 0.000 1.074 120 E CB 0.718 30.334 29.700 -0.140 0.000 1.123 120 E HN 0.386 nan 8.360 nan 0.000 0.664 121 D N -0.342 119.951 120.400 -0.178 0.000 2.361 121 D HA 0.035 4.675 4.640 0.000 0.000 0.239 121 D C -0.359 175.791 176.300 -0.249 0.000 1.200 121 D CA 0.315 54.121 54.000 -0.324 0.000 0.915 121 D CB -0.019 40.471 40.800 -0.516 0.000 1.170 121 D HN 0.398 nan 8.370 nan 0.000 0.444 122 H N -2.331 116.709 119.070 -0.051 0.000 2.506 122 H HA -0.081 4.475 4.556 0.000 0.000 0.323 122 H C -0.399 174.890 175.328 -0.065 0.000 1.076 122 H CA -0.141 55.878 56.048 -0.048 0.000 1.108 122 H CB -1.053 28.684 29.762 -0.042 0.000 1.569 122 H HN 0.006 nan 8.280 nan 0.000 0.399 123 V N 0.959 120.873 119.914 0.000 0.000 2.638 123 V HA 0.444 4.564 4.120 0.000 0.000 0.306 123 V C -0.340 175.718 176.094 -0.060 0.000 1.052 123 V CA -0.697 61.574 62.300 -0.048 0.000 0.885 123 V CB 1.990 33.754 31.823 -0.099 0.000 0.999 123 V HN 0.606 nan 8.190 nan 0.000 0.424 124 C N 8.065 127.313 119.300 -0.087 0.000 2.307 124 C HA 0.734 5.194 4.460 0.000 0.000 0.340 124 C C -0.229 174.604 174.990 -0.263 0.000 1.275 124 C CA -0.496 58.440 59.018 -0.137 0.000 1.811 124 C CB -0.928 26.754 27.740 -0.097 0.000 2.372 124 C HN 0.784 nan 8.230 nan 0.000 0.531 125 I N 6.500 126.955 120.570 -0.192 0.000 2.476 125 I HA 0.317 4.487 4.170 0.000 0.000 0.281 125 I C 0.080 176.095 176.117 -0.170 0.000 1.040 125 I CA -0.105 61.069 61.300 -0.210 0.000 1.094 125 I CB 1.169 39.081 38.000 -0.147 0.000 1.219 125 I HN 0.681 nan 8.210 nan 0.000 0.450 126 E N 6.400 126.457 120.200 -0.239 0.000 2.342 126 E HA 0.294 4.644 4.350 0.000 0.000 0.257 126 E C -2.339 174.039 176.600 -0.370 0.000 1.150 126 E CA -1.788 54.458 56.400 -0.256 0.000 0.926 126 E CB 0.387 29.964 29.700 -0.205 0.000 1.074 126 E HN 0.232 nan 8.360 nan 0.000 0.449 127 P HA -0.167 nan 4.420 nan 0.000 0.263 127 P C -0.897 176.103 177.300 -0.501 0.000 1.168 127 P CA 1.060 63.555 63.100 -1.008 0.000 0.759 127 P CB -0.053 30.775 31.700 -1.454 0.000 0.782 128 Y N -1.736 118.460 120.300 -0.174 0.000 4.604 128 Y HA -0.303 4.247 4.550 0.000 0.000 0.230 128 Y C 1.009 176.857 175.900 -0.086 0.000 1.066 128 Y CA -0.114 57.924 58.100 -0.103 0.000 1.990 128 Y CB -2.103 36.293 38.460 -0.107 0.000 1.619 128 Y HN 0.437 nan 8.280 nan 0.000 0.649 129 A N 0.390 123.209 122.820 -0.000 0.000 2.386 129 A HA 0.580 4.900 4.320 0.000 0.000 0.248 129 A C 0.094 177.682 177.584 0.007 0.000 1.082 129 A CA 0.042 52.071 52.037 -0.013 0.000 0.789 129 A CB 0.598 19.555 19.000 -0.071 0.000 1.025 129 A HN 0.289 nan 8.150 nan 0.000 0.490 130 V N 2.711 122.628 119.914 0.005 0.000 2.409 130 V HA 0.327 4.447 4.120 0.000 0.000 0.290 130 V C -0.594 175.501 176.094 0.002 0.000 1.017 130 V CA -0.434 61.874 62.300 0.013 0.000 0.841 130 V CB 1.392 33.230 31.823 0.024 0.000 1.003 130 V HN 0.610 nan 8.190 nan 0.000 0.426 131 V N 4.511 124.424 119.914 -0.001 0.000 2.328 131 V HA 0.340 4.460 4.120 0.000 0.000 0.278 131 V C 0.367 176.464 176.094 0.006 0.000 1.021 131 V CA -0.328 61.966 62.300 -0.010 0.000 0.838 131 V CB 1.195 32.999 31.823 -0.032 0.000 0.999 131 V HN 0.984 nan 8.190 nan 0.000 0.447 132 C N 3.656 122.950 119.300 -0.011 0.000 2.411 132 C HA 0.413 4.873 4.460 0.000 0.000 0.358 132 C C 0.815 175.716 174.990 -0.147 0.000 1.349 132 C CA -0.867 58.123 59.018 -0.047 0.000 2.326 132 C CB 0.602 28.317 27.740 -0.041 0.000 2.166 132 C HN 0.957 nan 8.230 nan 0.000 0.609 133 Q N -0.280 119.288 119.800 -0.387 0.000 2.330 133 Q HA 0.158 4.498 4.340 0.000 0.000 0.279 133 Q C -0.330 175.451 176.000 -0.365 0.000 1.024 133 Q CA 0.413 55.861 55.803 -0.591 0.000 0.900 133 Q CB -0.340 27.887 28.738 -0.852 0.000 1.221 133 Q HN 0.857 nan 8.270 nan 0.000 0.396 134 H N -0.909 117.921 119.070 -0.399 0.000 2.899 134 H HA -0.189 4.367 4.556 0.000 0.000 0.282 134 H C -0.480 174.658 175.328 -0.316 0.000 1.198 134 H CA 0.664 56.400 56.048 -0.520 0.000 1.140 134 H CB -1.710 27.292 29.762 -1.266 0.000 1.317 134 H HN 0.823 nan 8.280 nan 0.000 0.375 135 A N 0.576 123.329 122.820 -0.112 0.000 2.302 135 A HA 0.529 4.849 4.320 0.000 0.000 0.285 135 A C 0.050 177.657 177.584 0.039 0.000 1.105 135 A CA -0.260 51.768 52.037 -0.015 0.000 0.816 135 A CB 0.687 19.672 19.000 -0.025 0.000 1.067 135 A HN 0.502 nan 8.150 nan 0.000 0.489 136 H N 1.268 120.319 119.070 -0.032 0.000 2.689 136 H HA 0.521 5.077 4.556 0.000 0.000 0.346 136 H C -2.042 173.272 175.328 -0.024 0.000 1.037 136 H CA -0.399 55.632 56.048 -0.028 0.000 1.234 136 H CB 1.611 31.365 29.762 -0.014 0.000 1.572 136 H HN 0.343 nan 8.280 nan 0.000 0.524 137 V N 5.259 124.881 119.914 -0.487 0.000 2.334 137 V HA 0.298 4.418 4.120 0.000 0.000 0.281 137 V C 1.175 176.998 176.094 -0.452 0.000 1.016 137 V CA -0.443 61.655 62.300 -0.338 0.000 0.832 137 V CB 1.058 32.756 31.823 -0.209 0.000 0.999 137 V HN 0.913 nan 8.190 nan 0.000 0.439 138 G N 3.798 112.440 108.800 -0.262 0.000 2.699 138 G HA2 0.308 4.268 3.960 0.000 0.000 0.246 138 G HA3 0.308 4.268 3.960 0.000 0.000 0.246 138 G C 0.481 175.304 174.900 -0.129 0.000 1.219 138 G CA 0.156 45.178 45.100 -0.130 0.000 0.866 138 G HN 0.900 nan 8.290 nan 0.000 0.572 139 S N -0.752 114.893 115.700 -0.091 0.000 2.593 139 S HA 0.440 4.910 4.470 0.000 0.000 0.269 139 S C 1.213 175.689 174.600 -0.206 0.000 1.334 139 S CA 0.575 58.708 58.200 -0.112 0.000 1.015 139 S CB 1.245 64.412 63.200 -0.055 0.000 0.912 139 S HN 2.415 nan 8.310 nan 0.000 0.541 140 A N -0.522 122.193 122.820 -0.175 0.000 2.847 140 A HA -0.168 4.152 4.320 0.000 0.000 0.263 140 A C 0.589 178.081 177.584 -0.154 0.000 1.391 140 A CA 0.509 52.395 52.037 -0.252 0.000 0.866 140 A CB -2.664 15.886 19.000 -0.751 0.000 1.057 140 A HN 0.954 nan 8.150 nan 0.000 0.673 141 C N 0.670 119.913 119.300 -0.096 0.000 2.466 141 C HA 0.630 5.090 4.460 0.000 0.000 0.379 141 C C 0.574 175.542 174.990 -0.037 0.000 1.251 141 C CA -0.159 58.830 59.018 -0.048 0.000 2.263 141 C CB 0.714 28.407 27.740 -0.078 0.000 2.511 141 C HN 0.595 nan 8.230 nan 0.000 0.573 142 H N 3.731 122.694 119.070 -0.178 0.000 2.539 142 H HA 0.457 5.013 4.556 0.000 0.000 0.332 142 H C -1.217 173.886 175.328 -0.374 0.000 1.031 142 H CA -0.520 55.331 56.048 -0.328 0.000 1.206 142 H CB 0.860 30.250 29.762 -0.621 0.000 1.446 142 H HN 0.457 nan 8.280 nan 0.000 0.496 143 I N 5.075 125.290 120.570 -0.591 0.000 2.371 143 I HA 0.183 4.353 4.170 0.000 0.000 0.282 143 I C 1.291 177.138 176.117 -0.449 0.000 1.031 143 I CA -0.429 60.643 61.300 -0.379 0.000 1.180 143 I CB 0.564 38.425 38.000 -0.232 0.000 1.336 143 I HN 0.648 nan 8.210 nan 0.000 0.467 144 G N 3.836 112.487 108.800 -0.249 0.000 2.554 144 G HA2 0.121 4.081 3.960 0.000 0.000 0.238 144 G HA3 0.121 4.081 3.960 0.000 0.000 0.238 144 G C 0.326 175.184 174.900 -0.069 0.000 1.259 144 G CA -0.182 44.875 45.100 -0.071 0.000 0.843 144 G HN 0.601 nan 8.290 nan 0.000 0.582 145 S N -0.182 115.495 115.700 -0.039 0.000 2.573 145 S HA 0.325 4.795 4.470 0.000 0.000 0.297 145 S C 1.797 176.395 174.600 -0.003 0.000 1.280 145 S CA 1.279 59.444 58.200 -0.058 0.000 1.061 145 S CB -0.128 63.038 63.200 -0.057 0.000 0.812 145 S HN 2.233 nan 8.310 nan 0.000 0.500 146 G N 3.528 112.335 108.800 0.011 0.000 2.180 146 G HA2 -0.262 3.698 3.960 0.000 0.000 0.263 146 G HA3 -0.262 3.698 3.960 0.000 0.000 0.263 146 G C 0.271 175.184 174.900 0.021 0.000 0.989 146 G CA 0.569 45.691 45.100 0.037 0.000 0.692 146 G HN 0.875 nan 8.290 nan 0.000 0.526 147 S N -1.281 114.423 115.700 0.007 0.000 2.603 147 S HA 0.583 5.053 4.470 0.000 0.000 0.268 147 S C 0.301 174.903 174.600 0.002 0.000 1.317 147 S CA -0.269 57.935 58.200 0.007 0.000 1.012 147 S CB 2.232 65.430 63.200 -0.003 0.000 0.926 147 S HN 0.627 nan 8.310 nan 0.000 0.539 148 V N 3.335 123.253 119.914 0.008 0.000 2.444 148 V HA 0.377 4.497 4.120 0.000 0.000 0.294 148 V C -0.699 175.400 176.094 0.008 0.000 1.022 148 V CA -0.614 61.691 62.300 0.009 0.000 0.850 148 V CB 1.460 33.293 31.823 0.016 0.000 0.992 148 V HN 0.675 nan 8.190 nan 0.000 0.426 149 I N 4.716 125.287 120.570 0.001 0.000 2.330 149 I HA 0.401 4.571 4.170 0.000 0.000 0.286 149 I C 1.038 177.162 176.117 0.011 0.000 1.025 149 I CA 0.146 61.448 61.300 0.004 0.000 1.197 149 I CB 0.951 38.944 38.000 -0.012 0.000 1.358 149 I HN 0.682 nan 8.210 nan 0.000 0.467 150 G N 4.390 113.206 108.800 0.027 0.000 2.651 150 G HA2 0.416 4.376 3.960 0.000 0.000 0.260 150 G HA3 0.416 4.376 3.960 0.000 0.000 0.260 150 G C 0.268 175.202 174.900 0.057 0.000 1.216 150 G CA -0.417 44.706 45.100 0.039 0.000 0.913 150 G HN 0.790 nan 8.290 nan 0.000 0.535 151 A N -0.593 122.277 122.820 0.083 0.000 2.584 151 A HA 0.308 4.628 4.320 0.000 0.000 0.239 151 A C 0.227 177.990 177.584 0.299 0.000 1.043 151 A CA 0.535 52.671 52.037 0.164 0.000 0.756 151 A CB -0.713 18.440 19.000 0.254 0.000 0.963 151 A HN 1.353 nan 8.150 nan 0.000 0.511 152 Y N 0.383 120.714 120.300 0.053 0.000 4.324 152 Y HA -0.222 4.328 4.550 0.000 0.000 0.224 152 Y C 0.914 176.838 175.900 0.041 0.000 1.113 152 Y CA 0.974 59.110 58.100 0.059 0.000 1.887 152 Y CB -2.354 36.120 38.460 0.024 0.000 1.602 152 Y HN 0.556 nan 8.280 nan 0.000 0.654 153 S N 0.171 115.953 115.700 0.137 0.000 2.541 153 S HA 0.647 5.118 4.470 0.000 0.000 0.283 153 S C 0.508 175.157 174.600 0.082 0.000 1.196 153 S CA -0.214 58.043 58.200 0.095 0.000 1.062 153 S CB 1.524 64.766 63.200 0.069 0.000 1.009 153 S HN 0.355 nan 8.310 nan 0.000 0.502 154 T N -0.622 113.981 114.554 0.082 0.000 2.885 154 T HA 0.749 5.099 4.350 0.000 0.000 0.285 154 T C -0.752 173.994 174.700 0.076 0.000 1.019 154 T CA -0.757 61.405 62.100 0.103 0.000 1.010 154 T CB 1.104 70.042 68.868 0.117 0.000 1.022 154 T HN 0.254 nan 8.240 nan 0.000 0.466 155 V N 1.985 121.944 119.914 0.076 0.000 2.443 155 V HA 0.685 4.805 4.120 0.000 0.000 0.293 155 V C 1.053 177.186 176.094 0.065 0.000 1.021 155 V CA -0.873 61.455 62.300 0.047 0.000 0.848 155 V CB 1.309 33.134 31.823 0.004 0.000 0.998 155 V HN 1.284 nan 8.190 nan 0.000 0.424 156 G N 3.376 112.219 108.800 0.071 0.000 2.594 156 G HA2 0.348 4.308 3.960 0.000 0.000 0.243 156 G HA3 0.348 4.308 3.960 0.000 0.000 0.243 156 G C 0.139 175.085 174.900 0.077 0.000 1.229 156 G CA -0.338 44.812 45.100 0.084 0.000 0.843 156 G HN 0.946 nan 8.290 nan 0.000 0.578 157 E N -0.058 120.197 120.200 0.092 0.000 2.437 157 E HA -0.005 4.345 4.350 0.000 0.000 0.263 157 E C -0.064 176.633 176.600 0.161 0.000 1.030 157 E CA -0.095 56.347 56.400 0.071 0.000 0.934 157 E CB 0.160 29.926 29.700 0.111 0.000 0.943 157 E HN 0.725 nan 8.360 nan 0.000 0.444 158 H N -0.722 118.382 119.070 0.055 0.000 2.992 158 H HA -0.139 4.417 4.556 0.000 0.000 0.266 158 H C -0.715 174.664 175.328 0.085 0.000 1.200 158 H CA 0.890 56.979 56.048 0.069 0.000 1.135 158 H CB -1.699 28.099 29.762 0.059 0.000 1.282 158 H HN 0.476 nan 8.280 nan 0.000 0.351 159 S N -0.192 115.594 115.700 0.143 0.000 2.562 159 S HA 0.337 4.807 4.470 0.000 0.000 0.275 159 S C -0.140 174.550 174.600 0.150 0.000 1.281 159 S CA -0.578 57.704 58.200 0.137 0.000 1.045 159 S CB 1.366 64.619 63.200 0.089 0.000 0.962 159 S HN 0.320 nan 8.310 nan 0.000 0.503 160 Y N 3.602 123.921 120.300 0.032 0.000 2.491 160 Y HA 0.403 4.953 4.550 0.000 0.000 0.334 160 Y C -0.792 175.098 175.900 -0.016 0.000 0.969 160 Y CA -0.874 57.217 58.100 -0.014 0.000 1.241 160 Y CB 0.286 38.675 38.460 -0.118 0.000 1.105 160 Y HN 0.414 nan 8.280 nan 0.000 0.503 161 I N 6.069 126.554 120.570 -0.141 0.000 2.304 161 I HA 0.151 4.321 4.170 0.000 0.000 0.291 161 I C 0.688 176.754 176.117 -0.086 0.000 1.018 161 I CA -0.526 60.753 61.300 -0.036 0.000 1.260 161 I CB -0.010 37.974 38.000 -0.027 0.000 1.390 161 I HN 0.595 nan 8.210 nan 0.000 0.475 162 H N 6.835 125.982 119.070 0.128 0.000 2.639 162 H HA 0.212 4.769 4.556 0.000 0.000 0.373 162 H C -1.986 173.400 175.328 0.096 0.000 1.372 162 H CA -1.008 55.137 56.048 0.162 0.000 1.448 162 H CB 0.463 30.344 29.762 0.198 0.000 1.544 162 H HN 0.256 nan 8.280 nan 0.000 0.615 163 P HA -0.017 nan 4.420 nan 0.000 0.270 163 P C -0.167 177.197 177.300 0.107 0.000 1.223 163 P CA 0.004 63.188 63.100 0.140 0.000 0.785 163 P CB 0.513 32.297 31.700 0.139 0.000 0.923 164 R N -1.919 118.621 120.500 0.067 0.000 3.405 164 R HA -0.129 4.211 4.340 0.000 0.000 0.258 164 R C -0.827 175.505 176.300 0.053 0.000 1.030 164 R CA 0.227 56.357 56.100 0.050 0.000 0.691 164 R CB -3.143 27.183 30.300 0.044 0.000 1.093 164 R HN 0.248 nan 8.270 nan 0.000 0.448 165 V N 0.442 120.390 119.914 0.057 0.000 2.481 165 V HA 0.400 4.520 4.120 0.000 0.000 0.286 165 V C 0.798 176.914 176.094 0.037 0.000 1.042 165 V CA -0.761 61.572 62.300 0.054 0.000 0.928 165 V CB 2.254 34.119 31.823 0.070 0.000 0.986 165 V HN 0.050 nan 8.190 nan 0.000 0.462 166 V N 6.401 126.335 119.914 0.035 0.000 2.417 166 V HA 0.505 4.625 4.120 0.000 0.000 0.291 166 V C -0.268 175.844 176.094 0.031 0.000 1.024 166 V CA -0.327 61.991 62.300 0.029 0.000 0.861 166 V CB 1.592 33.431 31.823 0.028 0.000 0.985 166 V HN 0.659 nan 8.190 nan 0.000 0.436 167 I N 5.974 126.562 120.570 0.029 0.000 2.418 167 I HA 0.501 4.671 4.170 0.000 0.000 0.287 167 I C 0.503 176.641 176.117 0.035 0.000 1.008 167 I CA -0.546 60.773 61.300 0.032 0.000 1.104 167 I CB 1.347 39.364 38.000 0.029 0.000 1.264 167 I HN 0.518 nan 8.210 nan 0.000 0.438 168 R N 3.519 124.042 120.500 0.038 0.000 2.584 168 R HA 0.315 4.655 4.340 0.000 0.000 0.253 168 R C -0.228 176.104 176.300 0.053 0.000 1.251 168 R CA -0.808 55.319 56.100 0.044 0.000 1.129 168 R CB 0.331 30.657 30.300 0.043 0.000 1.239 168 R HN 0.476 nan 8.270 nan 0.000 0.595 169 E N 1.193 121.429 120.200 0.060 0.000 2.437 169 E HA -0.005 4.345 4.350 0.000 0.000 0.263 169 E C -0.219 176.423 176.600 0.070 0.000 1.030 169 E CA 0.154 56.600 56.400 0.077 0.000 0.934 169 E CB 0.115 29.855 29.700 0.067 0.000 0.943 169 E HN 0.285 nan 8.360 nan 0.000 0.444 170 R N -0.782 119.774 120.500 0.093 0.000 3.264 170 R HA -0.152 4.188 4.340 0.000 0.000 0.251 170 R C -1.155 175.170 176.300 0.040 0.000 0.971 170 R CA 0.240 56.379 56.100 0.066 0.000 0.658 170 R CB -2.084 28.228 30.300 0.021 0.000 1.095 170 R HN 0.272 nan 8.270 nan 0.000 0.443 171 V N 0.945 120.887 119.914 0.048 0.000 2.495 171 V HA 0.380 4.500 4.120 0.000 0.000 0.298 171 V C 0.439 176.552 176.094 0.031 0.000 1.031 171 V CA -0.361 61.958 62.300 0.031 0.000 0.871 171 V CB 2.127 33.971 31.823 0.035 0.000 0.988 171 V HN 0.395 nan 8.190 nan 0.000 0.432 172 S N 5.895 121.604 115.700 0.015 0.000 2.520 172 S HA 0.588 5.058 4.470 0.000 0.000 0.324 172 S C -0.722 173.890 174.600 0.021 0.000 1.069 172 S CA -0.680 57.532 58.200 0.020 0.000 1.121 172 S CB 0.566 63.767 63.200 0.002 0.000 0.971 172 S HN 0.413 nan 8.310 nan 0.000 0.463 173 I N 4.107 124.697 120.570 0.033 0.000 2.371 173 I HA 0.358 4.528 4.170 0.000 0.000 0.290 173 I C 1.434 177.574 176.117 0.039 0.000 1.028 173 I CA -0.116 61.205 61.300 0.034 0.000 1.345 173 I CB 0.203 38.227 38.000 0.040 0.000 1.407 173 I HN 0.871 nan 8.210 nan 0.000 0.501 174 G N 5.777 114.596 108.800 0.033 0.000 2.570 174 G HA2 0.186 4.146 3.960 0.000 0.000 0.276 174 G HA3 0.186 4.146 3.960 0.000 0.000 0.276 174 G C 0.004 174.937 174.900 0.055 0.000 1.346 174 G CA -0.460 44.662 45.100 0.037 0.000 1.034 174 G HN 0.453 nan 8.290 nan 0.000 0.512 175 K N 0.443 120.879 120.400 0.059 0.000 2.412 175 K HA 0.148 4.468 4.320 0.000 0.000 0.281 175 K C 1.020 177.671 176.600 0.085 0.000 1.027 175 K CA 0.063 56.400 56.287 0.084 0.000 0.989 175 K CB 0.438 32.985 32.500 0.078 0.000 0.935 175 K HN 0.724 nan 8.250 nan 0.000 0.475 176 R N 0.103 120.677 120.500 0.123 0.000 3.205 176 R HA -0.173 4.167 4.340 0.000 0.000 0.249 176 R C -1.443 174.913 176.300 0.092 0.000 0.937 176 R CA 0.187 56.361 56.100 0.123 0.000 0.641 176 R CB -2.564 27.787 30.300 0.086 0.000 1.114 176 R HN 0.149 nan 8.270 nan 0.000 0.451 177 V N 3.242 123.215 119.914 0.099 0.000 2.547 177 V HA 0.567 4.687 4.120 0.000 0.000 0.299 177 V C 0.845 177.012 176.094 0.121 0.000 1.040 177 V CA -0.715 61.637 62.300 0.088 0.000 0.913 177 V CB 1.830 33.696 31.823 0.071 0.000 0.992 177 V HN 0.368 nan 8.190 nan 0.000 0.449 178 I N 5.386 126.026 120.570 0.118 0.000 2.404 178 I HA 0.528 4.698 4.170 0.000 0.000 0.293 178 I C -0.654 175.566 176.117 0.172 0.000 0.992 178 I CA -0.378 61.024 61.300 0.170 0.000 1.149 178 I CB 1.594 39.683 38.000 0.148 0.000 1.315 178 I HN 0.353 nan 8.210 nan 0.000 0.446 179 I N 5.337 126.043 120.570 0.227 0.000 2.418 179 I HA 0.288 4.459 4.170 0.000 0.000 0.287 179 I C -0.213 176.087 176.117 0.304 0.000 1.008 179 I CA -0.865 60.554 61.300 0.198 0.000 1.104 179 I CB 1.567 39.648 38.000 0.136 0.000 1.264 179 I HN 0.505 nan 8.210 nan 0.000 0.438 180 Q N 5.732 125.652 119.800 0.200 0.000 2.382 180 Q HA 0.350 4.690 4.340 0.000 0.000 0.229 180 Q C -2.280 173.781 176.000 0.102 0.000 1.006 180 Q CA -1.645 54.218 55.803 0.100 0.000 0.916 180 Q CB 0.331 29.064 28.738 -0.008 0.000 1.235 180 Q HN 0.290 nan 8.270 nan 0.000 0.512 181 P HA -0.030 nan 4.420 nan 0.000 0.267 181 P C 0.621 177.949 177.300 0.048 0.000 1.201 181 P CA 1.212 64.355 63.100 0.072 0.000 0.775 181 P CB 0.301 32.023 31.700 0.037 0.000 0.854 182 G N 0.562 109.392 108.800 0.050 0.000 2.284 182 G HA2 -0.252 3.708 3.960 0.000 0.000 0.247 182 G HA3 -0.252 3.708 3.960 0.000 0.000 0.247 182 G C 0.555 175.476 174.900 0.034 0.000 1.012 182 G CA 0.158 45.279 45.100 0.035 0.000 0.618 182 G HN 0.865 nan 8.290 nan 0.000 0.521 183 A N -0.564 122.281 122.820 0.042 0.000 2.492 183 A HA 0.544 4.864 4.320 0.000 0.000 0.236 183 A C 0.324 177.929 177.584 0.035 0.000 1.078 183 A CA 1.133 53.193 52.037 0.038 0.000 0.773 183 A CB 0.756 19.784 19.000 0.048 0.000 1.023 183 A HN 1.306 nan 8.150 nan 0.000 0.504 184 V N 3.572 123.503 119.914 0.029 0.000 2.462 184 V HA 0.249 4.369 4.120 0.000 0.000 0.288 184 V C -0.880 175.230 176.094 0.027 0.000 1.020 184 V CA -0.348 61.969 62.300 0.028 0.000 0.857 184 V CB 1.283 33.121 31.823 0.024 0.000 1.013 184 V HN 0.670 nan 8.190 nan 0.000 0.431 185 I N 4.097 124.685 120.570 0.030 0.000 2.328 185 I HA 0.592 4.762 4.170 0.000 0.000 0.287 185 I C 1.071 177.207 176.117 0.032 0.000 1.012 185 I CA 0.054 61.372 61.300 0.029 0.000 1.195 185 I CB 0.707 38.726 38.000 0.031 0.000 1.350 185 I HN 0.881 nan 8.210 nan 0.000 0.464 186 G N 4.352 113.171 108.800 0.032 0.000 2.173 186 G HA2 -0.195 3.766 3.960 0.000 0.000 0.174 186 G HA3 -0.195 3.766 3.960 0.000 0.000 0.174 186 G C 0.222 175.143 174.900 0.035 0.000 1.025 186 G CA 0.082 45.204 45.100 0.037 0.000 0.706 186 G HN 0.705 nan 8.290 nan 0.000 0.499 187 S N -1.109 114.608 115.700 0.028 0.000 2.596 187 S HA 0.530 5.000 4.470 0.000 0.000 0.260 187 S C 0.990 175.589 174.600 -0.002 0.000 1.336 187 S CA -0.093 58.120 58.200 0.023 0.000 0.993 187 S CB 1.246 64.460 63.200 0.024 0.000 0.923 187 S HN 0.873 nan 8.310 nan 0.000 0.567 188 C N 1.928 121.211 119.300 -0.027 0.000 2.593 188 C HA 0.622 5.082 4.460 0.000 0.000 0.409 188 C C 1.608 176.407 174.990 -0.319 0.000 1.304 188 C CA -0.601 58.315 59.018 -0.171 0.000 2.007 188 C CB -0.910 26.754 27.740 -0.127 0.000 2.614 188 C HN 0.999 nan 8.230 nan 0.000 0.585 189 G N 1.041 109.409 108.800 -0.720 0.000 2.614 189 G HA2 0.270 4.230 3.960 0.000 0.000 0.239 189 G HA3 0.270 4.230 3.960 0.000 0.000 0.239 189 G C -0.445 174.124 174.900 -0.552 0.000 1.240 189 G CA -0.233 44.519 45.100 -0.580 0.000 0.842 189 G HN 0.713 nan 8.290 nan 0.000 0.584 190 F N 1.946 121.746 119.950 -0.249 0.000 2.606 190 F HA 0.506 5.033 4.527 0.000 0.000 0.347 190 F C 0.828 176.560 175.800 -0.114 0.000 1.207 190 F CA -0.756 57.187 58.000 -0.095 0.000 1.306 190 F CB 0.133 39.199 39.000 0.109 0.000 1.657 190 F HN 0.440 nan 8.300 nan 0.000 0.606 191 G N 2.441 110.959 108.800 -0.470 0.000 2.530 191 G HA2 0.511 4.472 3.960 0.000 0.000 0.316 191 G HA3 0.511 4.472 3.960 0.000 0.000 0.316 191 G C -1.978 172.547 174.900 -0.625 0.000 1.298 191 G CA -0.334 44.575 45.100 -0.319 0.000 0.948 191 G HN 0.287 nan 8.290 nan 0.000 0.486 192 Y N 0.404 120.636 120.300 -0.113 0.000 2.553 192 Y HA 0.482 5.032 4.550 0.000 0.000 0.347 192 Y C -0.014 175.880 175.900 -0.009 0.000 1.019 192 Y CA -1.018 57.038 58.100 -0.072 0.000 1.032 192 Y CB 2.604 40.997 38.460 -0.112 0.000 1.284 192 Y HN 0.395 nan 8.280 nan 0.000 0.466 193 V N 1.677 121.695 119.914 0.173 0.000 2.406 193 V HA 0.261 4.381 4.120 0.000 0.000 0.272 193 V C -0.229 175.963 176.094 0.163 0.000 1.043 193 V CA -0.582 61.791 62.300 0.122 0.000 0.915 193 V CB 0.851 32.715 31.823 0.068 0.000 0.988 193 V HN 0.835 nan 8.190 nan 0.000 0.466 194 T N 3.863 118.508 114.554 0.152 0.000 3.005 194 T HA 0.158 4.508 4.350 0.000 0.000 0.323 194 T C 0.514 175.248 174.700 0.057 0.000 1.131 194 T CA 0.031 62.221 62.100 0.149 0.000 0.977 194 T CB 0.477 69.482 68.868 0.228 0.000 1.055 194 T HN 0.834 nan 8.240 nan 0.000 0.562 195 S N 2.836 118.552 115.700 0.027 0.000 2.631 195 S HA 0.030 4.500 4.470 0.000 0.000 0.311 195 S C 0.730 175.337 174.600 0.010 0.000 1.254 195 S CA -0.405 57.797 58.200 0.003 0.000 1.039 195 S CB 0.024 63.246 63.200 0.036 0.000 0.753 195 S HN 0.830 nan 8.310 nan 0.000 0.494 196 A N 4.975 127.769 122.820 -0.044 0.000 2.527 196 A HA 0.684 5.004 4.320 0.000 0.000 0.313 196 A C 0.342 177.977 177.584 0.085 0.000 1.410 196 A CA -0.468 51.563 52.037 -0.010 0.000 1.060 196 A CB -0.973 17.990 19.000 -0.062 0.000 1.137 196 A HN 1.177 nan 8.150 nan 0.000 0.542 197 F N 0.449 120.376 119.950 -0.038 0.000 2.134 197 F HA -0.011 4.516 4.527 0.000 0.000 0.328 197 F C 1.556 177.308 175.800 -0.079 0.000 0.923 197 F CA 0.175 58.146 58.000 -0.048 0.000 2.142 197 F CB -0.614 38.358 39.000 -0.046 0.000 3.077 197 F HN 0.968 nan 8.300 nan 0.000 0.272 198 G N 1.270 110.117 108.800 0.078 0.000 2.241 198 G HA2 -0.311 3.649 3.960 0.000 0.000 0.244 198 G HA3 -0.311 3.649 3.960 0.000 0.000 0.244 198 G C -0.008 174.679 174.900 -0.355 0.000 0.998 198 G CA 0.340 45.386 45.100 -0.091 0.000 0.621 198 G HN 0.308 nan 8.290 nan 0.000 0.519 199 Q N 1.483 121.151 119.800 -0.220 0.000 2.361 199 Q HA 0.464 4.804 4.340 0.000 0.000 0.276 199 Q C 0.017 175.803 176.000 -0.356 0.000 1.022 199 Q CA 0.410 56.045 55.803 -0.279 0.000 0.898 199 Q CB 0.309 29.015 28.738 -0.053 0.000 1.246 199 Q HN 0.605 nan 8.270 nan 0.000 0.410 200 H N 2.297 121.356 119.070 -0.017 0.000 2.587 200 H HA 0.377 4.933 4.556 0.000 0.000 0.325 200 H C -0.734 174.630 175.328 0.059 0.000 1.012 200 H CA -0.803 55.223 56.048 -0.037 0.000 1.213 200 H CB 1.156 30.756 29.762 -0.270 0.000 1.431 200 H HN 0.260 nan 8.280 nan 0.000 0.492 201 K N 1.681 122.241 120.400 0.266 0.000 2.185 201 K HA 0.161 4.481 4.320 0.000 0.000 0.269 201 K C -0.221 176.597 176.600 0.363 0.000 0.987 201 K CA -0.691 55.751 56.287 0.258 0.000 0.865 201 K CB 0.806 33.395 32.500 0.148 0.000 1.090 201 K HN 0.530 nan 8.250 nan 0.000 0.450 202 H N 2.186 121.397 119.070 0.236 0.000 2.897 202 H HA 0.192 4.748 4.556 0.000 0.000 0.347 202 H C -0.855 174.475 175.328 0.004 0.000 1.068 202 H CA 0.587 56.702 56.048 0.112 0.000 1.426 202 H CB 0.324 30.152 29.762 0.110 0.000 1.410 202 H HN 0.372 nan 8.280 nan 0.000 0.597 203 L N 5.501 126.370 121.223 -0.590 0.000 2.415 203 L HA 0.268 4.608 4.340 0.000 0.000 0.268 203 L C -0.232 176.354 176.870 -0.472 0.000 0.984 203 L CA -0.891 53.703 54.840 -0.410 0.000 0.853 203 L CB 1.470 43.352 42.059 -0.295 0.000 1.215 203 L HN 0.611 nan 8.230 nan 0.000 0.419 204 K N 2.345 122.555 120.400 -0.316 0.000 2.473 204 K HA 0.013 4.333 4.320 0.000 0.000 0.277 204 K C -0.529 176.041 176.600 -0.049 0.000 1.052 204 K CA 0.179 56.400 56.287 -0.110 0.000 1.114 204 K CB 0.055 32.562 32.500 0.013 0.000 0.869 204 K HN 0.365 nan 8.250 nan 0.000 0.481 205 H N 2.309 121.291 119.070 -0.146 0.000 2.580 205 H HA 0.133 4.689 4.556 0.000 0.000 0.322 205 H C 0.741 176.056 175.328 -0.022 0.000 1.082 205 H CA -0.197 55.796 56.048 -0.091 0.000 1.383 205 H CB 0.696 30.393 29.762 -0.108 0.000 1.450 205 H HN 0.455 nan 8.280 nan 0.000 0.505 206 L N 1.880 123.148 121.223 0.075 0.000 3.039 206 L HA 0.292 4.632 4.340 0.000 0.000 0.269 206 L C 1.460 178.387 176.870 0.095 0.000 1.169 206 L CA -0.039 54.843 54.840 0.070 0.000 0.986 206 L CB 0.513 42.599 42.059 0.046 0.000 1.377 206 L HN 0.686 nan 8.230 nan 0.000 0.575 207 G N 1.223 110.089 108.800 0.110 0.000 2.647 207 G HA2 0.096 4.056 3.960 0.000 0.000 0.234 207 G HA3 0.096 4.056 3.960 0.000 0.000 0.234 207 G C -0.190 174.793 174.900 0.139 0.000 1.252 207 G CA -0.186 45.001 45.100 0.145 0.000 0.846 207 G HN 0.149 nan 8.290 nan 0.000 0.589 208 K N -0.653 119.856 120.400 0.181 0.000 2.090 208 K HA 0.597 4.917 4.320 0.000 0.000 0.249 208 K C -0.689 175.941 176.600 0.050 0.000 0.995 208 K CA -0.797 55.517 56.287 0.045 0.000 0.914 208 K CB 2.069 34.496 32.500 -0.121 0.000 1.057 208 K HN 0.183 nan 8.250 nan 0.000 0.462 209 V N 2.420 122.343 119.914 0.016 0.000 2.604 209 V HA 0.436 4.556 4.120 0.000 0.000 0.305 209 V C -0.701 175.390 176.094 -0.005 0.000 1.043 209 V CA -0.804 61.509 62.300 0.021 0.000 0.888 209 V CB 1.494 33.335 31.823 0.030 0.000 0.995 209 V HN 0.582 nan 8.190 nan 0.000 0.429 210 I N 5.421 125.987 120.570 -0.006 0.000 2.466 210 I HA 0.479 4.649 4.170 0.000 0.000 0.289 210 I C -0.974 175.138 176.117 -0.008 0.000 1.026 210 I CA -0.432 60.858 61.300 -0.017 0.000 1.078 210 I CB 1.962 39.942 38.000 -0.035 0.000 1.249 210 I HN 0.312 nan 8.210 nan 0.000 0.429 211 I N 5.835 126.403 120.570 -0.003 0.000 2.405 211 I HA 0.355 4.526 4.170 0.000 0.000 0.280 211 I C 0.415 176.529 176.117 -0.004 0.000 1.027 211 I CA -0.457 60.842 61.300 -0.002 0.000 1.161 211 I CB 0.641 38.648 38.000 0.011 0.000 1.300 211 I HN 0.640 nan 8.210 nan 0.000 0.463 212 E N 3.858 124.047 120.200 -0.019 0.000 2.391 212 E HA 0.081 4.431 4.350 0.000 0.000 0.255 212 E C -0.406 176.185 176.600 -0.015 0.000 1.187 212 E CA -0.588 55.799 56.400 -0.022 0.000 0.941 212 E CB 0.893 30.567 29.700 -0.043 0.000 1.010 212 E HN 0.406 nan 8.360 nan 0.000 0.458 213 D N 1.758 122.154 120.400 -0.008 0.000 2.449 213 D HA -0.072 4.568 4.640 0.000 0.000 0.236 213 D C 0.079 176.378 176.300 -0.002 0.000 1.149 213 D CA 0.713 54.718 54.000 0.008 0.000 0.878 213 D CB 0.330 41.139 40.800 0.016 0.000 1.198 213 D HN 0.442 nan 8.370 nan 0.000 0.446 214 D N -1.212 119.199 120.400 0.018 0.000 3.006 214 D HA -0.162 4.478 4.640 0.000 0.000 0.205 214 D C -0.094 176.214 176.300 0.013 0.000 1.075 214 D CA 0.393 54.405 54.000 0.021 0.000 1.000 214 D CB -1.128 39.687 40.800 0.024 0.000 1.097 214 D HN 0.154 nan 8.370 nan 0.000 0.426 215 V N 0.954 120.871 119.914 0.005 0.000 2.715 215 V HA 0.125 4.245 4.120 0.000 0.000 0.299 215 V C 0.756 176.868 176.094 0.029 0.000 1.054 215 V CA 0.606 62.908 62.300 0.003 0.000 1.077 215 V CB 1.506 33.324 31.823 -0.007 0.000 0.972 215 V HN 0.006 nan 8.190 nan 0.000 0.484 216 E N 3.825 124.043 120.200 0.030 0.000 2.210 216 E HA 0.597 4.947 4.350 0.000 0.000 0.266 216 E C -1.239 175.386 176.600 0.042 0.000 0.883 216 E CA -0.554 55.875 56.400 0.048 0.000 0.761 216 E CB 2.399 32.128 29.700 0.048 0.000 1.156 216 E HN 0.508 nan 8.360 nan 0.000 0.412 217 I N 2.095 122.699 120.570 0.056 0.000 2.436 217 I HA 0.333 4.503 4.170 0.000 0.000 0.289 217 I C 0.660 176.808 176.117 0.051 0.000 1.010 217 I CA -0.437 60.891 61.300 0.046 0.000 1.098 217 I CB 1.889 39.916 38.000 0.044 0.000 1.266 217 I HN 0.541 nan 8.210 nan 0.000 0.434 218 G N 3.842 112.662 108.800 0.033 0.000 2.651 218 G HA2 0.520 4.480 3.960 0.000 0.000 0.260 218 G HA3 0.520 4.480 3.960 0.000 0.000 0.260 218 G C -0.149 174.764 174.900 0.022 0.000 1.216 218 G CA -0.466 44.648 45.100 0.024 0.000 0.913 218 G HN 0.779 nan 8.290 nan 0.000 0.535 219 A N 0.107 122.932 122.820 0.008 0.000 2.488 219 A HA 0.396 4.716 4.320 0.000 0.000 0.249 219 A C 1.108 178.698 177.584 0.009 0.000 1.083 219 A CA 0.225 52.265 52.037 0.005 0.000 0.768 219 A CB -0.152 18.840 19.000 -0.012 0.000 1.017 219 A HN 0.953 nan 8.150 nan 0.000 0.496 220 N N 0.055 118.764 118.700 0.015 0.000 2.732 220 N HA -0.139 4.601 4.740 0.000 0.000 0.250 220 N C 0.115 175.631 175.510 0.010 0.000 1.097 220 N CA 1.762 54.820 53.050 0.013 0.000 0.812 220 N CB -1.709 36.782 38.487 0.008 0.000 1.148 220 N HN 0.740 nan 8.380 nan 0.000 0.572 221 T N 0.959 115.520 114.554 0.012 0.000 2.919 221 T HA 0.326 4.676 4.350 0.000 0.000 0.302 221 T C 0.759 175.465 174.700 0.009 0.000 1.031 221 T CA 0.386 62.490 62.100 0.008 0.000 1.127 221 T CB 0.793 69.668 68.868 0.010 0.000 0.952 221 T HN 0.321 nan 8.240 nan 0.000 0.540 222 T N 1.493 116.048 114.554 0.002 0.000 2.786 222 T HA 0.689 5.039 4.350 0.000 0.000 0.283 222 T C -0.418 174.283 174.700 0.001 0.000 0.992 222 T CA -0.824 61.278 62.100 0.004 0.000 0.954 222 T CB 0.272 69.139 68.868 -0.002 0.000 0.934 222 T HN 0.416 nan 8.240 nan 0.000 0.440 223 I N 3.174 123.749 120.570 0.009 0.000 2.382 223 I HA 0.350 4.520 4.170 0.000 0.000 0.286 223 I C -0.466 175.662 176.117 0.019 0.000 1.002 223 I CA -0.863 60.442 61.300 0.009 0.000 1.135 223 I CB 1.432 39.438 38.000 0.010 0.000 1.288 223 I HN 0.584 nan 8.210 nan 0.000 0.448 224 D N 5.950 126.365 120.400 0.024 0.000 2.283 224 D HA 0.270 4.910 4.640 0.000 0.000 0.248 224 D C 0.030 176.369 176.300 0.066 0.000 1.072 224 D CA -0.336 53.689 54.000 0.041 0.000 0.929 224 D CB 1.286 42.124 40.800 0.064 0.000 1.182 224 D HN 0.421 nan 8.370 nan 0.000 0.433 225 R N 0.431 120.973 120.500 0.070 0.000 2.536 225 R HA 0.627 4.967 4.340 0.000 0.000 0.279 225 R C 0.214 176.623 176.300 0.181 0.000 1.001 225 R CA -0.708 55.454 56.100 0.104 0.000 1.027 225 R CB 0.757 31.112 30.300 0.090 0.000 1.096 225 R HN 0.357 nan 8.270 nan 0.000 0.502 226 G N 1.443 110.335 108.800 0.154 0.000 2.634 226 G HA2 0.036 3.996 3.960 0.000 0.000 0.255 226 G HA3 0.036 3.996 3.960 0.000 0.000 0.255 226 G C 0.533 175.472 174.900 0.066 0.000 1.205 226 G CA -0.565 44.612 45.100 0.127 0.000 0.884 226 G HN 0.823 nan 8.290 nan 0.000 0.549 227 R N -0.108 120.264 120.500 -0.212 0.000 2.080 227 R HA -0.105 4.235 4.340 0.000 0.000 0.236 227 R C 1.730 177.972 176.300 -0.096 0.000 1.137 227 R CA 2.578 58.384 56.100 -0.489 0.000 0.943 227 R CB -0.201 29.809 30.300 -0.485 0.000 0.846 227 R HN 0.725 nan 8.270 nan 0.000 0.431 228 F N -2.933 116.941 119.950 -0.126 0.000 2.828 228 F HA 0.445 4.972 4.527 0.000 0.000 0.368 228 F C -0.098 175.662 175.800 -0.067 0.000 0.877 228 F CA -0.894 57.061 58.000 -0.076 0.000 1.071 228 F CB 0.052 38.995 39.000 -0.094 0.000 1.006 228 F HN -0.329 nan 8.300 nan 0.000 0.598 229 K N 1.142 121.123 120.400 -0.699 0.000 2.102 229 K HA 0.317 4.637 4.320 0.000 0.000 0.244 229 K C -0.727 175.733 176.600 -0.233 0.000 1.021 229 K CA -0.539 55.435 56.287 -0.521 0.000 0.913 229 K CB 0.440 32.587 32.500 -0.587 0.000 1.062 229 K HN 0.282 nan 8.250 nan 0.000 0.485 230 H N -0.674 118.349 119.070 -0.078 0.000 2.505 230 H HA 0.212 4.768 4.556 0.000 0.000 0.351 230 H C -0.532 174.774 175.328 -0.038 0.000 1.151 230 H CA -0.760 55.266 56.048 -0.038 0.000 1.339 230 H CB 1.249 31.000 29.762 -0.018 0.000 1.483 230 H HN 0.326 nan 8.280 nan 0.000 0.558 231 S N 1.609 117.376 115.700 0.113 0.000 2.454 231 S HA 0.443 4.913 4.470 0.000 0.000 0.306 231 S C -0.706 173.915 174.600 0.035 0.000 1.100 231 S CA -0.844 57.384 58.200 0.047 0.000 1.087 231 S CB 1.546 64.768 63.200 0.036 0.000 1.019 231 S HN 0.299 nan 8.310 nan 0.000 0.480 232 V N 3.117 123.038 119.914 0.011 0.000 2.577 232 V HA 0.397 4.517 4.120 0.000 0.000 0.303 232 V C -0.654 175.427 176.094 -0.021 0.000 1.042 232 V CA -0.735 61.564 62.300 -0.001 0.000 0.872 232 V CB 2.037 33.862 31.823 0.003 0.000 0.998 232 V HN 0.707 nan 8.190 nan 0.000 0.423 233 V N 5.946 125.845 119.914 -0.025 0.000 2.288 233 V HA 0.409 4.529 4.120 0.000 0.000 0.266 233 V C 0.612 176.672 176.094 -0.057 0.000 1.048 233 V CA -0.773 61.503 62.300 -0.040 0.000 0.842 233 V CB 0.771 32.575 31.823 -0.031 0.000 1.064 233 V HN 0.745 nan 8.190 nan 0.000 0.472 234 R N 3.019 123.473 120.500 -0.078 0.000 2.827 234 R HA 0.122 4.462 4.340 0.000 0.000 0.269 234 R C 0.802 177.009 176.300 -0.155 0.000 1.048 234 R CA -0.227 55.810 56.100 -0.105 0.000 1.173 234 R CB 0.672 30.902 30.300 -0.117 0.000 1.070 234 R HN 0.936 nan 8.270 nan 0.000 0.498 235 E N -0.351 119.740 120.200 -0.182 0.000 2.436 235 E HA 0.050 4.400 4.350 0.000 0.000 0.262 235 E C 0.595 176.976 176.600 -0.366 0.000 1.063 235 E CA 0.407 56.681 56.400 -0.211 0.000 0.944 235 E CB 0.195 29.794 29.700 -0.168 0.000 0.950 235 E HN 0.722 nan 8.360 nan 0.000 0.444 236 G N 2.138 110.806 108.800 -0.220 0.000 2.245 236 G HA2 -0.337 3.623 3.960 0.000 0.000 0.264 236 G HA3 -0.337 3.623 3.960 0.000 0.000 0.264 236 G C 0.270 175.125 174.900 -0.074 0.000 0.985 236 G CA 0.368 45.382 45.100 -0.144 0.000 0.625 236 G HN 0.605 nan 8.290 nan 0.000 0.536 237 S N 1.473 117.101 115.700 -0.120 0.000 2.562 237 S HA 0.477 4.947 4.470 0.000 0.000 0.281 237 S C 0.267 174.856 174.600 -0.018 0.000 1.333 237 S CA 0.102 58.263 58.200 -0.066 0.000 1.052 237 S CB 0.917 64.068 63.200 -0.081 0.000 0.884 237 S HN 0.365 nan 8.310 nan 0.000 0.506 238 K N 3.025 123.426 120.400 0.001 0.000 2.358 238 K HA 0.523 4.843 4.320 0.000 0.000 0.260 238 K C -0.787 175.819 176.600 0.010 0.000 0.956 238 K CA -0.222 56.074 56.287 0.014 0.000 0.834 238 K CB 1.416 33.932 32.500 0.027 0.000 1.102 238 K HN 0.480 nan 8.250 nan 0.000 0.431 239 I N 1.405 121.982 120.570 0.012 0.000 2.474 239 I HA 0.211 4.381 4.170 0.000 0.000 0.294 239 I C 0.429 176.555 176.117 0.015 0.000 1.005 239 I CA -0.750 60.556 61.300 0.010 0.000 1.113 239 I CB 1.799 39.802 38.000 0.005 0.000 1.289 239 I HN 0.476 nan 8.210 nan 0.000 0.436 240 D N 3.679 124.086 120.400 0.012 0.000 2.507 240 D HA 0.266 4.906 4.640 0.000 0.000 0.280 240 D C -0.350 175.955 176.300 0.009 0.000 1.219 240 D CA -0.294 53.713 54.000 0.012 0.000 1.085 240 D CB 0.766 41.573 40.800 0.012 0.000 1.134 240 D HN 0.338 nan 8.370 nan 0.000 0.583 241 N N 0.211 118.915 118.700 0.007 0.000 2.513 241 N HA 0.186 4.926 4.740 0.000 0.000 0.274 241 N C -0.096 175.415 175.510 0.003 0.000 1.189 241 N CA -0.389 52.664 53.050 0.005 0.000 0.975 241 N CB 0.519 39.008 38.487 0.002 0.000 1.157 241 N HN 0.310 nan 8.380 nan 0.000 0.465 242 L N -0.391 120.833 121.223 0.001 0.000 3.717 242 L HA -0.179 4.161 4.340 0.000 0.000 0.414 242 L C -0.985 175.881 176.870 -0.006 0.000 1.228 242 L CA 0.541 55.380 54.840 -0.002 0.000 0.918 242 L CB -2.051 40.007 42.059 -0.002 0.000 1.865 242 L HN 0.322 nan 8.230 nan 0.000 0.922 243 V N -0.048 119.863 119.914 -0.005 0.000 2.532 243 V HA 0.560 4.680 4.120 0.000 0.000 0.295 243 V C 0.527 176.612 176.094 -0.015 0.000 1.041 243 V CA -0.593 61.702 62.300 -0.010 0.000 0.926 243 V CB 1.953 33.773 31.823 -0.006 0.000 0.992 243 V HN 0.426 nan 8.190 nan 0.000 0.457 244 Q N 4.614 124.400 119.800 -0.024 0.000 2.325 244 Q HA 0.468 4.808 4.340 0.000 0.000 0.262 244 Q C -1.272 174.706 176.000 -0.036 0.000 0.968 244 Q CA -0.218 55.565 55.803 -0.032 0.000 0.877 244 Q CB 1.222 29.932 28.738 -0.047 0.000 1.253 244 Q HN 0.567 nan 8.270 nan 0.000 0.448 245 I N 4.068 124.618 120.570 -0.032 0.000 2.405 245 I HA 0.498 4.668 4.170 0.000 0.000 0.280 245 I C 0.187 176.276 176.117 -0.046 0.000 1.027 245 I CA -0.617 60.659 61.300 -0.041 0.000 1.161 245 I CB 0.273 38.256 38.000 -0.029 0.000 1.300 245 I HN 0.795 nan 8.210 nan 0.000 0.463 246 A N 6.975 129.748 122.820 -0.079 0.000 2.292 246 A HA 0.271 4.591 4.320 0.000 0.000 0.265 246 A C 0.668 178.186 177.584 -0.110 0.000 1.133 246 A CA -0.246 51.739 52.037 -0.087 0.000 0.807 246 A CB 0.027 18.940 19.000 -0.145 0.000 1.102 246 A HN 0.804 nan 8.150 nan 0.000 0.502 247 H N -0.990 118.069 119.070 -0.019 0.000 3.016 247 H HA 0.034 4.590 4.556 0.000 0.000 0.345 247 H C 0.238 175.541 175.328 -0.040 0.000 1.066 247 H CA 1.063 57.105 56.048 -0.010 0.000 1.390 247 H CB 0.188 29.972 29.762 0.037 0.000 1.344 247 H HN 0.801 nan 8.280 nan 0.000 0.605 248 Q N -0.056 119.771 119.800 0.045 0.000 2.481 248 Q HA -0.158 4.182 4.340 0.000 0.000 0.272 248 Q C -1.360 174.584 176.000 -0.093 0.000 1.157 248 Q CA 0.544 56.331 55.803 -0.027 0.000 0.935 248 Q CB -1.011 27.718 28.738 -0.015 0.000 1.338 248 Q HN 0.538 nan 8.270 nan 0.000 0.494 249 V N 1.231 121.094 119.914 -0.085 0.000 2.509 249 V HA 0.271 4.391 4.120 0.000 0.000 0.284 249 V C 0.320 176.380 176.094 -0.057 0.000 1.047 249 V CA 0.049 62.294 62.300 -0.092 0.000 0.952 249 V CB 1.615 33.380 31.823 -0.096 0.000 0.988 249 V HN 0.293 nan 8.190 nan 0.000 0.469 250 E N 3.437 123.602 120.200 -0.058 0.000 2.113 250 E HA 0.457 4.807 4.350 0.000 0.000 0.273 250 E C -1.376 175.193 176.600 -0.052 0.000 0.924 250 E CA -0.500 55.873 56.400 -0.045 0.000 0.764 250 E CB 1.592 31.268 29.700 -0.039 0.000 1.104 250 E HN 0.508 nan 8.360 nan 0.000 0.406 251 V N 4.914 124.797 119.914 -0.053 0.000 2.364 251 V HA 0.332 4.452 4.120 0.000 0.000 0.272 251 V C 1.121 177.170 176.094 -0.075 0.000 1.036 251 V CA -0.330 61.933 62.300 -0.061 0.000 0.880 251 V CB 0.961 32.750 31.823 -0.056 0.000 0.991 251 V HN 0.828 nan 8.190 nan 0.000 0.460 252 G N 4.588 113.339 108.800 -0.082 0.000 2.527 252 G HA2 0.230 4.190 3.960 0.000 0.000 0.279 252 G HA3 0.230 4.190 3.960 0.000 0.000 0.279 252 G C -0.005 174.801 174.900 -0.157 0.000 1.374 252 G CA -0.400 44.639 45.100 -0.103 0.000 1.053 252 G HN 0.830 nan 8.290 nan 0.000 0.539 253 Q N -1.674 117.998 119.800 -0.213 0.000 2.222 253 Q HA 0.348 4.688 4.340 0.000 0.000 0.252 253 Q C -0.456 175.292 176.000 -0.420 0.000 0.926 253 Q CA -0.833 54.758 55.803 -0.354 0.000 0.899 253 Q CB 0.992 29.499 28.738 -0.385 0.000 1.250 253 Q HN 0.729 nan 8.270 nan 0.000 0.441 254 H N -0.801 118.121 119.070 -0.247 0.000 2.791 254 H HA -0.124 4.432 4.556 0.000 0.000 0.302 254 H C -0.849 174.366 175.328 -0.188 0.000 1.198 254 H CA 0.908 56.820 56.048 -0.227 0.000 1.145 254 H CB -1.752 27.829 29.762 -0.302 0.000 1.385 254 H HN 0.630 nan 8.280 nan 0.000 0.409 255 S N 0.422 116.072 115.700 -0.085 0.000 2.646 255 S HA 0.613 5.083 4.470 0.000 0.000 0.276 255 S C 0.950 175.544 174.600 -0.010 0.000 1.222 255 S CA -0.710 57.463 58.200 -0.045 0.000 1.014 255 S CB 1.590 64.751 63.200 -0.065 0.000 0.991 255 S HN 0.205 nan 8.310 nan 0.000 0.533 256 M N 2.806 122.410 119.600 0.006 0.000 2.253 256 M HA 0.495 4.975 4.480 0.000 0.000 0.314 256 M C -1.267 175.037 176.300 0.008 0.000 1.019 256 M CA -0.194 55.114 55.300 0.014 0.000 0.932 256 M CB 1.273 33.891 32.600 0.029 0.000 1.606 256 M HN 0.436 nan 8.290 nan 0.000 0.430 257 I N 3.293 123.866 120.570 0.005 0.000 2.418 257 I HA 0.448 4.618 4.170 0.000 0.000 0.287 257 I C -0.259 175.862 176.117 0.008 0.000 1.008 257 I CA -0.947 60.355 61.300 0.003 0.000 1.104 257 I CB 1.988 39.984 38.000 -0.006 0.000 1.264 257 I HN 0.332 nan 8.210 nan 0.000 0.438 258 V N 4.638 124.559 119.914 0.010 0.000 2.863 258 V HA 0.477 4.597 4.120 0.000 0.000 0.307 258 V C 0.860 176.960 176.094 0.009 0.000 1.061 258 V CA -0.816 61.491 62.300 0.013 0.000 1.024 258 V CB 1.635 33.468 31.823 0.017 0.000 1.049 258 V HN 0.868 nan 8.190 nan 0.000 0.471 259 A N 2.239 125.065 122.820 0.010 0.000 2.603 259 A HA 0.146 4.466 4.320 0.000 0.000 0.235 259 A C 0.916 178.502 177.584 0.004 0.000 1.035 259 A CA 0.766 52.807 52.037 0.007 0.000 0.755 259 A CB -0.590 18.415 19.000 0.008 0.000 0.954 259 A HN 1.126 nan 8.150 nan 0.000 0.511 260 Q N -1.268 118.533 119.800 0.000 0.000 2.362 260 Q HA -0.267 4.073 4.340 0.000 0.000 0.220 260 Q C 0.583 176.579 176.000 -0.005 0.000 0.713 260 Q CA 0.674 56.475 55.803 -0.003 0.000 1.345 260 Q CB -2.446 26.291 28.738 -0.001 0.000 1.570 260 Q HN 1.545 nan 8.270 nan 0.000 0.701 261 A N 0.309 123.126 122.820 -0.004 0.000 2.366 261 A HA 0.633 4.953 4.320 0.000 0.000 0.250 261 A C 0.735 178.309 177.584 -0.016 0.000 1.099 261 A CA 0.687 52.719 52.037 -0.007 0.000 0.794 261 A CB 0.486 19.483 19.000 -0.005 0.000 1.056 261 A HN 0.483 nan 8.150 nan 0.000 0.499 262 G N -0.618 108.169 108.800 -0.021 0.000 2.753 262 G HA2 0.546 4.506 3.960 0.000 0.000 0.295 262 G HA3 0.546 4.506 3.960 0.000 0.000 0.295 262 G C -1.132 173.745 174.900 -0.039 0.000 1.437 262 G CA -0.484 44.596 45.100 -0.033 0.000 1.094 262 G HN 0.628 nan 8.290 nan 0.000 0.540 263 I N 2.103 122.642 120.570 -0.051 0.000 2.378 263 I HA 0.542 4.712 4.170 0.000 0.000 0.291 263 I C 0.845 176.908 176.117 -0.090 0.000 0.992 263 I CA -0.769 60.492 61.300 -0.064 0.000 1.154 263 I CB 1.965 39.925 38.000 -0.067 0.000 1.315 263 I HN 0.615 nan 8.210 nan 0.000 0.448 264 A N 4.489 127.252 122.820 -0.095 0.000 2.280 264 A HA 0.653 4.973 4.320 0.000 0.000 0.268 264 A C 0.740 178.183 177.584 -0.235 0.000 1.111 264 A CA -0.127 51.833 52.037 -0.129 0.000 0.814 264 A CB 0.026 18.980 19.000 -0.077 0.000 1.093 264 A HN 0.822 nan 8.150 nan 0.000 0.498 265 G N -0.203 108.380 108.800 -0.361 0.000 2.368 265 G HA2 0.420 4.380 3.960 0.000 0.000 0.233 265 G HA3 0.420 4.380 3.960 0.000 0.000 0.233 265 G C 0.669 175.224 174.900 -0.576 0.000 1.267 265 G CA 0.729 45.405 45.100 -0.706 0.000 0.873 265 G HN 2.317 nan 8.290 nan 0.000 0.539 266 S N -0.200 115.200 115.700 -0.501 0.000 3.378 266 S HA -0.198 4.273 4.470 0.000 0.000 0.365 266 S C 0.337 174.766 174.600 -0.285 0.000 0.951 266 S CA 1.012 59.008 58.200 -0.341 0.000 1.274 266 S CB -2.095 60.905 63.200 -0.335 0.000 0.915 266 S HN 0.956 nan 8.310 nan 0.000 0.513 267 T N 1.548 115.975 114.554 -0.212 0.000 2.885 267 T HA 0.569 4.919 4.350 0.000 0.000 0.285 267 T C -0.299 174.345 174.700 -0.094 0.000 1.019 267 T CA -0.778 61.243 62.100 -0.132 0.000 1.010 267 T CB 1.577 70.374 68.868 -0.117 0.000 1.022 267 T HN 0.448 nan 8.240 nan 0.000 0.466 268 K N 2.943 123.303 120.400 -0.066 0.000 2.307 268 K HA 0.523 4.843 4.320 0.000 0.000 0.263 268 K C -1.245 175.324 176.600 -0.051 0.000 0.973 268 K CA -0.633 55.621 56.287 -0.054 0.000 0.846 268 K CB 0.850 33.327 32.500 -0.039 0.000 1.100 268 K HN 0.403 nan 8.250 nan 0.000 0.438 269 I N 2.935 123.473 120.570 -0.053 0.000 2.354 269 I HA 0.225 4.395 4.170 0.000 0.000 0.292 269 I C 0.981 177.067 176.117 -0.052 0.000 0.989 269 I CA -0.034 61.235 61.300 -0.053 0.000 1.188 269 I CB 1.720 39.687 38.000 -0.054 0.000 1.342 269 I HN 0.699 nan 8.210 nan 0.000 0.457 270 G N 5.203 113.975 108.800 -0.046 0.000 2.529 270 G HA2 0.100 4.060 3.960 0.000 0.000 0.277 270 G HA3 0.100 4.060 3.960 0.000 0.000 0.277 270 G C -0.026 174.830 174.900 -0.073 0.000 1.383 270 G CA -0.556 44.518 45.100 -0.043 0.000 1.050 270 G HN 0.614 nan 8.290 nan 0.000 0.526 271 N N -0.718 117.934 118.700 -0.080 0.000 2.508 271 N HA 0.221 4.961 4.740 0.000 0.000 0.285 271 N C -0.460 174.936 175.510 -0.190 0.000 1.144 271 N CA -0.256 52.692 53.050 -0.170 0.000 0.978 271 N CB 0.621 39.039 38.487 -0.114 0.000 1.180 271 N HN 0.625 nan 8.380 nan 0.000 0.484 272 H N -2.192 116.790 119.070 -0.147 0.000 2.626 272 H HA -0.124 4.432 4.556 0.000 0.000 0.317 272 H C -0.748 174.489 175.328 -0.152 0.000 1.140 272 H CA 0.094 56.033 56.048 -0.181 0.000 1.134 272 H CB -1.556 27.949 29.762 -0.428 0.000 1.486 272 H HN 0.134 nan 8.280 nan 0.000 0.417 273 V N 1.448 121.347 119.914 -0.026 0.000 2.532 273 V HA 0.377 4.497 4.120 0.000 0.000 0.295 273 V C 0.892 176.996 176.094 0.017 0.000 1.041 273 V CA -0.587 61.712 62.300 -0.002 0.000 0.926 273 V CB 1.967 33.775 31.823 -0.025 0.000 0.992 273 V HN 0.306 nan 8.190 nan 0.000 0.457 274 I N 5.460 126.051 120.570 0.035 0.000 2.389 274 I HA 0.479 4.649 4.170 0.000 0.000 0.288 274 I C -0.704 175.431 176.117 0.031 0.000 0.999 274 I CA -0.332 60.989 61.300 0.035 0.000 1.129 274 I CB 1.655 39.683 38.000 0.046 0.000 1.288 274 I HN 0.405 nan 8.210 nan 0.000 0.444 275 I N 5.459 126.041 120.570 0.020 0.000 2.330 275 I HA 0.365 4.535 4.170 0.000 0.000 0.289 275 I C 0.948 177.078 176.117 0.021 0.000 1.001 275 I CA -0.416 60.894 61.300 0.017 0.000 1.193 275 I CB 1.547 39.548 38.000 0.002 0.000 1.345 275 I HN 0.599 nan 8.210 nan 0.000 0.461 276 G N 3.942 112.760 108.800 0.029 0.000 2.606 276 G HA2 0.381 4.341 3.960 0.000 0.000 0.252 276 G HA3 0.381 4.341 3.960 0.000 0.000 0.252 276 G C 0.453 175.367 174.900 0.023 0.000 1.206 276 G CA -0.424 44.693 45.100 0.029 0.000 0.861 276 G HN 0.781 nan 8.290 nan 0.000 0.561 277 G N -1.008 107.805 108.800 0.021 0.000 2.321 277 G HA2 0.325 4.285 3.960 0.000 0.000 0.237 277 G HA3 0.325 4.285 3.960 0.000 0.000 0.237 277 G C 0.565 175.475 174.900 0.016 0.000 1.282 277 G CA 0.490 45.600 45.100 0.017 0.000 0.886 277 G HN 0.910 nan 8.290 nan 0.000 0.528 278 Q N -1.138 118.668 119.800 0.010 0.000 2.348 278 Q HA -0.253 4.087 4.340 0.000 0.000 0.221 278 Q C 1.103 177.108 176.000 0.009 0.000 0.735 278 Q CA 0.672 56.480 55.803 0.008 0.000 1.351 278 Q CB -1.744 26.999 28.738 0.010 0.000 1.640 278 Q HN 1.137 nan 8.270 nan 0.000 0.667 279 A N 0.365 123.193 122.820 0.012 0.000 2.425 279 A HA 0.595 4.915 4.320 0.000 0.000 0.242 279 A C 0.726 178.311 177.584 0.003 0.000 1.077 279 A CA 0.687 52.732 52.037 0.014 0.000 0.781 279 A CB 0.529 19.540 19.000 0.019 0.000 1.020 279 A HN 0.376 nan 8.150 nan 0.000 0.494 280 G N -0.350 108.451 108.800 0.002 0.000 2.524 280 G HA2 0.600 4.560 3.960 0.000 0.000 0.310 280 G HA3 0.600 4.560 3.960 0.000 0.000 0.310 280 G C -1.069 173.826 174.900 -0.008 0.000 1.279 280 G CA -0.516 44.580 45.100 -0.007 0.000 0.974 280 G HN 0.667 nan 8.290 nan 0.000 0.484 281 I N 1.529 122.087 120.570 -0.020 0.000 2.499 281 I HA 0.283 4.453 4.170 0.000 0.000 0.288 281 I C 0.660 176.760 176.117 -0.028 0.000 1.048 281 I CA -0.779 60.507 61.300 -0.025 0.000 1.062 281 I CB 2.537 40.515 38.000 -0.036 0.000 1.238 281 I HN 0.603 nan 8.210 nan 0.000 0.426 282 T N 2.211 116.755 114.554 -0.016 0.000 2.726 282 T HA 0.380 4.730 4.350 0.000 0.000 0.294 282 T C 0.656 175.342 174.700 -0.024 0.000 1.013 282 T CA -0.614 61.482 62.100 -0.007 0.000 0.996 282 T CB 0.760 69.640 68.868 0.019 0.000 1.016 282 T HN 0.672 nan 8.240 nan 0.000 0.529 283 G N -1.552 107.240 108.800 -0.013 0.000 2.572 283 G HA2 0.391 4.351 3.960 0.000 0.000 0.261 283 G HA3 0.391 4.351 3.960 0.000 0.000 0.261 283 G C -0.351 174.557 174.900 0.012 0.000 1.197 283 G CA -0.672 44.380 45.100 -0.081 0.000 0.870 283 G HN 1.051 nan 8.290 nan 0.000 0.548 284 H N -2.556 116.491 119.070 -0.038 0.000 2.862 284 H HA -0.219 4.337 4.556 0.000 0.000 0.290 284 H C 0.573 175.887 175.328 -0.024 0.000 1.211 284 H CA 1.116 57.149 56.048 -0.025 0.000 1.140 284 H CB -2.082 27.676 29.762 -0.008 0.000 1.341 284 H HN 0.713 nan 8.280 nan 0.000 0.392 285 I N -4.885 115.705 120.570 0.034 0.000 3.445 285 I HA 0.707 4.877 4.170 0.000 0.000 0.303 285 I C -0.395 175.714 176.117 -0.014 0.000 1.129 285 I CA -1.209 60.100 61.300 0.015 0.000 0.989 285 I CB 2.299 40.302 38.000 0.004 0.000 1.314 285 I HN 0.095 nan 8.210 nan 0.000 0.488 286 C N 2.503 121.790 119.300 -0.021 0.000 2.547 286 C HA 0.721 5.181 4.460 0.000 0.000 0.313 286 C C -0.837 174.125 174.990 -0.048 0.000 1.191 286 C CA -0.398 58.603 59.018 -0.030 0.000 1.474 286 C CB 1.100 28.830 27.740 -0.017 0.000 2.081 286 C HN 0.537 nan 8.230 nan 0.000 0.476 287 I N 5.141 125.679 120.570 -0.052 0.000 2.382 287 I HA 0.408 4.578 4.170 0.000 0.000 0.286 287 I C 0.822 176.910 176.117 -0.049 0.000 1.002 287 I CA -0.196 61.062 61.300 -0.070 0.000 1.135 287 I CB 0.734 38.689 38.000 -0.074 0.000 1.288 287 I HN 0.835 nan 8.210 nan 0.000 0.448 288 A N 5.167 127.959 122.820 -0.047 0.000 2.448 288 A HA 0.186 4.506 4.320 0.000 0.000 0.239 288 A C 0.050 177.644 177.584 0.015 0.000 1.080 288 A CA -0.225 51.809 52.037 -0.005 0.000 0.779 288 A CB 0.019 19.026 19.000 0.012 0.000 1.026 288 A HN 0.685 nan 8.150 nan 0.000 0.499 289 D N 0.141 120.569 120.400 0.047 0.000 2.478 289 D HA 0.271 4.911 4.640 0.000 0.000 0.234 289 D C 0.482 176.864 176.300 0.136 0.000 1.154 289 D CA 1.547 55.579 54.000 0.053 0.000 0.874 289 D CB -0.134 40.741 40.800 0.125 0.000 1.198 289 D HN 0.721 nan 8.370 nan 0.000 0.455 290 H N -2.099 117.033 119.070 0.102 0.000 2.958 290 H HA -0.157 4.399 4.556 0.000 0.000 0.274 290 H C -0.351 175.027 175.328 0.083 0.000 1.184 290 H CA 0.192 56.294 56.048 0.090 0.000 1.143 290 H CB -1.452 28.343 29.762 0.056 0.000 1.297 290 H HN 0.064 nan 8.280 nan 0.000 0.356 291 V N 1.250 121.242 119.914 0.130 0.000 2.546 291 V HA 0.255 4.375 4.120 0.000 0.000 0.284 291 V C 0.886 177.046 176.094 0.110 0.000 1.050 291 V CA 0.042 62.412 62.300 0.116 0.000 0.981 291 V CB 1.308 33.126 31.823 -0.009 0.000 0.990 291 V HN 0.218 nan 8.190 nan 0.000 0.474 292 I N 5.374 126.043 120.570 0.165 0.000 2.410 292 I HA 0.410 4.580 4.170 0.000 0.000 0.286 292 I C -0.229 175.981 176.117 0.156 0.000 1.009 292 I CA -0.272 61.104 61.300 0.126 0.000 1.111 292 I CB 1.687 39.746 38.000 0.097 0.000 1.262 292 I HN 0.498 nan 8.210 nan 0.000 0.443 293 M N 6.142 125.804 119.600 0.103 0.000 2.277 293 M HA 0.481 4.961 4.480 0.000 0.000 0.350 293 M C -0.194 176.160 176.300 0.090 0.000 1.180 293 M CA 0.239 55.603 55.300 0.108 0.000 1.103 293 M CB 1.404 34.041 32.600 0.062 0.000 1.577 293 M HN 0.466 nan 8.290 nan 0.000 0.459 294 M N 1.512 121.174 119.600 0.104 0.000 2.368 294 M HA 0.558 5.038 4.480 0.000 0.000 0.311 294 M C 0.155 176.494 176.300 0.065 0.000 1.168 294 M CA -0.792 54.558 55.300 0.084 0.000 1.044 294 M CB 1.368 34.034 32.600 0.110 0.000 1.506 294 M HN 0.784 nan 8.290 nan 0.000 0.475 295 A N 1.473 124.325 122.820 0.053 0.000 2.587 295 A HA -0.007 4.313 4.320 0.000 0.000 0.235 295 A C 0.529 178.138 177.584 0.043 0.000 1.044 295 A CA 0.459 52.521 52.037 0.041 0.000 0.754 295 A CB -0.213 18.808 19.000 0.035 0.000 0.968 295 A HN 0.971 nan 8.150 nan 0.000 0.509 296 Q N -0.466 119.354 119.800 0.033 0.000 2.424 296 Q HA -0.158 4.182 4.340 0.000 0.000 0.234 296 Q C 0.178 176.200 176.000 0.036 0.000 0.748 296 Q CA 1.169 56.990 55.803 0.030 0.000 1.286 296 Q CB -2.606 26.149 28.738 0.028 0.000 1.494 296 Q HN 0.905 nan 8.270 nan 0.000 0.683 297 T N 0.427 115.008 114.554 0.045 0.000 2.932 297 T HA 0.347 4.697 4.350 0.000 0.000 0.312 297 T C 0.705 175.428 174.700 0.038 0.000 1.071 297 T CA 0.581 62.714 62.100 0.054 0.000 1.128 297 T CB 1.040 69.951 68.868 0.070 0.000 0.984 297 T HN 0.373 nan 8.240 nan 0.000 0.549 298 G N 1.545 110.368 108.800 0.039 0.000 2.744 298 G HA2 0.526 4.486 3.960 0.000 0.000 0.309 298 G HA3 0.526 4.486 3.960 0.000 0.000 0.309 298 G C -0.638 174.279 174.900 0.028 0.000 1.328 298 G CA -0.501 44.615 45.100 0.027 0.000 1.034 298 G HN 0.681 nan 8.290 nan 0.000 0.518 299 V N 2.415 122.338 119.914 0.016 0.000 2.432 299 V HA 0.438 4.558 4.120 0.000 0.000 0.275 299 V C 1.282 177.378 176.094 0.005 0.000 1.043 299 V CA 0.352 62.656 62.300 0.006 0.000 0.925 299 V CB 1.270 33.082 31.823 -0.019 0.000 0.985 299 V HN 0.883 nan 8.190 nan 0.000 0.466 300 T N 0.872 115.432 114.554 0.010 0.000 3.004 300 T HA 0.377 4.727 4.350 0.000 0.000 0.266 300 T C 0.310 175.018 174.700 0.013 0.000 0.986 300 T CA -0.191 61.918 62.100 0.015 0.000 0.902 300 T CB 0.262 69.143 68.868 0.022 0.000 1.118 300 T HN 0.525 nan 8.240 nan 0.000 0.522 301 K N 0.951 121.353 120.400 0.005 0.000 2.482 301 K HA 0.670 4.990 4.320 0.000 0.000 0.257 301 K C -0.777 175.812 176.600 -0.019 0.000 0.969 301 K CA -0.769 55.519 56.287 0.002 0.000 0.842 301 K CB 2.162 34.667 32.500 0.009 0.000 1.359 301 K HN -0.045 nan 8.250 nan 0.000 0.441 302 S N 0.996 116.686 115.700 -0.017 0.000 2.563 302 S HA 0.119 4.589 4.470 0.000 0.000 0.284 302 S C 0.151 174.712 174.600 -0.065 0.000 1.331 302 S CA -0.037 58.141 58.200 -0.036 0.000 1.047 302 S CB 0.005 63.194 63.200 -0.019 0.000 0.859 302 S HN 0.293 nan 8.310 nan 0.000 0.514 303 I N 1.821 122.323 120.570 -0.113 0.000 2.433 303 I HA 0.287 4.457 4.170 0.000 0.000 0.292 303 I C 1.120 177.169 176.117 -0.112 0.000 1.001 303 I CA -0.372 60.816 61.300 -0.187 0.000 1.119 303 I CB 2.123 39.860 38.000 -0.438 0.000 1.289 303 I HN 0.837 nan 8.210 nan 0.000 0.438 304 T N -0.962 113.559 114.554 -0.055 0.000 2.964 304 T HA 0.176 4.526 4.350 0.000 0.000 0.250 304 T C 0.685 175.408 174.700 0.039 0.000 0.982 304 T CA -0.069 62.031 62.100 -0.001 0.000 0.959 304 T CB 0.279 69.156 68.868 0.015 0.000 1.141 304 T HN 0.344 nan 8.240 nan 0.000 0.494 305 S N 4.251 120.000 115.700 0.082 0.000 2.475 305 S HA 0.533 5.003 4.470 0.000 0.000 0.281 305 S C -2.466 172.255 174.600 0.201 0.000 1.198 305 S CA -1.051 57.235 58.200 0.143 0.000 1.063 305 S CB 1.081 64.391 63.200 0.185 0.000 0.972 305 S HN 0.374 nan 8.310 nan 0.000 0.486 306 P HA 0.479 nan 4.420 nan 0.000 0.272 306 P C 0.270 177.716 177.300 0.243 0.000 1.223 306 P CA 0.090 63.309 63.100 0.199 0.000 0.784 306 P CB 0.551 32.342 31.700 0.152 0.000 0.923 307 G N 0.529 109.490 108.800 0.269 0.000 2.369 307 G HA2 0.118 4.078 3.960 0.000 0.000 0.307 307 G HA3 0.118 4.078 3.960 0.000 0.000 0.307 307 G C -1.419 173.622 174.900 0.235 0.000 1.327 307 G CA -0.925 44.282 45.100 0.179 0.000 0.963 307 G HN 0.430 nan 8.290 nan 0.000 0.590 308 I N 0.672 121.268 120.570 0.043 0.000 2.441 308 I HA 0.473 4.643 4.170 0.000 0.000 0.287 308 I C -0.522 175.586 176.117 -0.015 0.000 1.049 308 I CA -0.318 61.020 61.300 0.063 0.000 1.381 308 I CB 0.706 38.659 38.000 -0.077 0.000 1.409 308 I HN 0.401 nan 8.210 nan 0.000 0.523 309 Y N 3.754 124.110 120.300 0.093 0.000 2.499 309 Y HA 0.792 5.342 4.550 0.000 0.000 0.347 309 Y C 0.506 176.469 175.900 0.106 0.000 0.987 309 Y CA -0.752 57.409 58.100 0.101 0.000 1.044 309 Y CB 2.320 40.820 38.460 0.068 0.000 1.245 309 Y HN 0.609 nan 8.280 nan 0.000 0.461 310 G N -0.339 108.601 108.800 0.234 0.000 2.645 310 G HA2 0.600 4.560 3.960 0.000 0.000 0.292 310 G HA3 0.600 4.560 3.960 0.000 0.000 0.292 310 G C -0.497 174.476 174.900 0.122 0.000 1.415 310 G CA -0.319 44.882 45.100 0.168 0.000 0.785 310 G HN 1.220 nan 8.290 nan 0.000 0.483 311 G N -1.691 107.162 108.800 0.089 0.000 2.756 311 G HA2 0.500 4.460 3.960 0.000 0.000 0.678 311 G HA3 0.500 4.460 3.960 0.000 0.000 0.678 311 G C -0.153 174.781 174.900 0.058 0.000 1.349 311 G CA 0.322 45.459 45.100 0.061 0.000 0.847 311 G HN 2.371 nan 8.290 nan 0.000 0.548 312 A N 1.157 124.002 122.820 0.042 0.000 2.599 312 A HA 0.793 5.113 4.320 0.000 0.000 0.281 312 A C -1.377 176.225 177.584 0.030 0.000 1.137 312 A CA -0.276 51.783 52.037 0.036 0.000 0.767 312 A CB 0.980 19.997 19.000 0.029 0.000 1.266 312 A HN 1.232 nan 8.150 nan 0.000 0.420 313 P HA 0.449 nan 4.420 nan 0.000 0.269 313 P C 0.217 177.553 177.300 0.059 0.000 1.209 313 P CA -0.048 63.077 63.100 0.041 0.000 0.776 313 P CB 0.912 32.635 31.700 0.037 0.000 0.876 314 A N 3.593 126.457 122.820 0.074 0.000 2.462 314 A HA 0.397 4.717 4.320 0.000 0.000 0.243 314 A C 0.434 178.117 177.584 0.164 0.000 1.076 314 A CA -0.029 52.081 52.037 0.122 0.000 0.773 314 A CB 0.040 19.113 19.000 0.121 0.000 1.010 314 A HN 0.528 nan 8.150 nan 0.000 0.493 315 R N 1.404 122.022 120.500 0.197 0.000 2.707 315 R HA 0.419 4.759 4.340 0.000 0.000 0.272 315 R C -3.161 173.190 176.300 0.084 0.000 1.011 315 R CA -1.853 54.340 56.100 0.156 0.000 0.893 315 R CB 1.718 32.058 30.300 0.067 0.000 1.233 315 R HN 0.415 nan 8.270 nan 0.000 0.464 316 P HA -0.014 nan 4.420 nan 0.000 0.269 316 P C 0.430 177.621 177.300 -0.181 0.000 1.217 316 P CA 0.062 62.886 63.100 -0.461 0.000 0.783 316 P CB 0.404 31.876 31.700 -0.380 0.000 0.898 317 Y N 1.870 122.006 120.300 -0.275 0.000 2.014 317 Y HA -0.376 4.174 4.550 0.000 0.000 0.270 317 Y C 2.659 178.518 175.900 -0.068 0.000 1.145 317 Y CA 2.363 60.386 58.100 -0.127 0.000 1.106 317 Y CB -0.643 37.741 38.460 -0.127 0.000 0.968 317 Y HN 0.304 nan 8.280 nan 0.000 0.484 318 Q N 0.740 120.421 119.800 -0.198 0.000 2.152 318 Q HA -0.270 4.070 4.340 0.000 0.000 0.206 318 Q C 2.074 177.974 176.000 -0.165 0.000 0.985 318 Q CA 2.350 58.007 55.803 -0.243 0.000 0.863 318 Q CB -0.548 28.137 28.738 -0.088 0.000 0.904 318 Q HN 0.691 nan 8.270 nan 0.000 0.422 319 E N -0.485 119.644 120.200 -0.118 0.000 2.106 319 E HA -0.160 4.190 4.350 0.000 0.000 0.192 319 E C 1.852 178.410 176.600 -0.071 0.000 0.984 319 E CA 1.471 57.827 56.400 -0.073 0.000 0.806 319 E CB -0.167 29.504 29.700 -0.048 0.000 0.750 319 E HN 0.697 nan 8.360 nan 0.000 0.458 320 I N -1.856 118.659 120.570 -0.091 0.000 2.500 320 I HA -0.147 4.023 4.170 0.000 0.000 0.252 320 I C 2.517 178.577 176.117 -0.094 0.000 1.142 320 I CA 1.127 62.386 61.300 -0.068 0.000 1.451 320 I CB -0.783 37.200 38.000 -0.030 0.000 1.093 320 I HN 0.062 nan 8.210 nan 0.000 0.430 321 H N 2.291 121.180 119.070 -0.301 0.000 2.265 321 H HA -0.245 4.311 4.556 0.000 0.000 0.295 321 H C 2.489 177.714 175.328 -0.171 0.000 1.084 321 H CA 2.697 58.565 56.048 -0.301 0.000 1.261 321 H CB -0.003 29.464 29.762 -0.491 0.000 1.360 321 H HN 0.340 nan 8.280 nan 0.000 0.487 322 R N 0.781 121.260 120.500 -0.036 0.000 2.117 322 R HA -0.181 4.159 4.340 0.000 0.000 0.243 322 R C 2.488 178.750 176.300 -0.064 0.000 1.143 322 R CA 2.064 58.138 56.100 -0.044 0.000 0.968 322 R CB -0.299 29.985 30.300 -0.025 0.000 0.863 322 R HN 0.453 nan 8.270 nan 0.000 0.444 323 Q N 0.080 119.842 119.800 -0.064 0.000 2.016 323 Q HA -0.119 4.221 4.340 0.000 0.000 0.200 323 Q C 2.104 178.064 176.000 -0.066 0.000 0.978 323 Q CA 1.974 57.746 55.803 -0.053 0.000 0.833 323 Q CB 0.065 28.780 28.738 -0.039 0.000 0.895 323 Q HN 0.314 nan 8.270 nan 0.000 0.427 324 V N 1.291 121.149 119.914 -0.092 0.000 2.324 324 V HA -0.349 3.771 4.120 0.000 0.000 0.250 324 V C 2.386 178.414 176.094 -0.111 0.000 1.060 324 V CA 1.960 64.198 62.300 -0.104 0.000 1.042 324 V CB -1.198 30.539 31.823 -0.144 0.000 0.650 324 V HN 0.536 nan 8.190 nan 0.000 0.450 325 A N -0.509 122.227 122.820 -0.140 0.000 1.883 325 A HA -0.217 4.103 4.320 0.000 0.000 0.217 325 A C 2.270 179.812 177.584 -0.069 0.000 1.186 325 A CA 1.785 53.752 52.037 -0.116 0.000 0.624 325 A CB -0.404 18.525 19.000 -0.119 0.000 0.822 325 A HN 0.450 nan 8.150 nan 0.000 0.444 326 K N -0.345 120.021 120.400 -0.056 0.000 2.288 326 K HA 0.045 4.365 4.320 0.000 0.000 0.201 326 K C 1.893 178.473 176.600 -0.033 0.000 1.048 326 K CA 0.889 57.153 56.287 -0.038 0.000 0.956 326 K CB -0.317 32.165 32.500 -0.030 0.000 0.746 326 K HN 0.379 nan 8.250 nan 0.000 0.461 327 V N 1.204 121.095 119.914 -0.038 0.000 2.346 327 V HA -0.161 3.960 4.120 0.000 0.000 0.244 327 V C 2.360 178.436 176.094 -0.030 0.000 1.037 327 V CA 1.329 63.611 62.300 -0.030 0.000 1.029 327 V CB -0.346 31.458 31.823 -0.031 0.000 0.663 327 V HN 0.268 nan 8.190 nan 0.000 0.454 328 R N 0.301 120.778 120.500 -0.038 0.000 2.117 328 R HA -0.215 4.125 4.340 0.000 0.000 0.243 328 R C 2.096 178.380 176.300 -0.028 0.000 1.143 328 R CA 1.820 57.900 56.100 -0.035 0.000 0.968 328 R CB -0.535 29.738 30.300 -0.045 0.000 0.863 328 R HN 0.444 nan 8.270 nan 0.000 0.444 329 N N 0.875 119.558 118.700 -0.029 0.000 2.519 329 N HA -0.073 4.667 4.740 0.000 0.000 0.186 329 N C 1.510 177.010 175.510 -0.017 0.000 1.062 329 N CA 0.495 53.532 53.050 -0.023 0.000 0.910 329 N CB -0.059 38.414 38.487 -0.024 0.000 0.958 329 N HN 0.173 nan 8.380 nan 0.000 0.445 330 L N 0.431 121.644 121.223 -0.017 0.000 2.042 330 L HA -0.137 4.203 4.340 0.000 0.000 0.210 330 L C -0.617 176.247 176.870 -0.010 0.000 1.076 330 L CA 1.235 56.067 54.840 -0.013 0.000 0.749 330 L CB -1.364 40.688 42.059 -0.012 0.000 0.893 330 L HN 0.195 nan 8.230 nan 0.000 0.432 331 P HA -0.157 nan 4.420 nan 0.000 0.215 331 P C 1.451 178.746 177.300 -0.008 0.000 1.153 331 P CA 1.193 64.288 63.100 -0.008 0.000 0.853 331 P CB -0.084 31.611 31.700 -0.008 0.000 0.788 332 R N -0.860 119.635 120.500 -0.009 0.000 2.081 332 R HA -0.089 4.251 4.340 0.000 0.000 0.235 332 R C 2.200 178.495 176.300 -0.008 0.000 1.131 332 R CA 1.018 57.113 56.100 -0.008 0.000 0.960 332 R CB -1.467 28.827 30.300 -0.010 0.000 0.856 332 R HN 0.238 nan 8.270 nan 0.000 0.436 333 L N 1.599 122.817 121.223 -0.009 0.000 2.156 333 L HA -0.079 4.261 4.340 0.000 0.000 0.208 333 L C 1.996 178.863 176.870 -0.006 0.000 1.095 333 L CA 1.605 56.441 54.840 -0.008 0.000 0.770 333 L CB -0.188 41.865 42.059 -0.009 0.000 0.914 333 L HN 0.107 nan 8.230 nan 0.000 0.439 334 E N -0.617 119.579 120.200 -0.006 0.000 2.153 334 E HA -0.251 4.099 4.350 0.000 0.000 0.194 334 E C 1.896 178.493 176.600 -0.004 0.000 0.988 334 E CA 1.073 57.470 56.400 -0.005 0.000 0.811 334 E CB 0.131 29.829 29.700 -0.005 0.000 0.746 334 E HN 0.542 nan 8.360 nan 0.000 0.466 335 E N 0.818 121.016 120.200 -0.005 0.000 2.012 335 E HA -0.145 4.205 4.350 0.000 0.000 0.197 335 E C 1.887 178.485 176.600 -0.004 0.000 1.007 335 E CA 1.135 57.533 56.400 -0.004 0.000 0.816 335 E CB 0.017 29.714 29.700 -0.004 0.000 0.762 335 E HN 0.095 nan 8.360 nan 0.000 0.451 336 R N 0.053 120.550 120.500 -0.004 0.000 2.316 336 R HA -0.131 4.209 4.340 0.000 0.000 0.232 336 R C 1.943 178.241 176.300 -0.003 0.000 1.137 336 R CA 0.900 56.998 56.100 -0.004 0.000 1.012 336 R CB -0.317 29.980 30.300 -0.004 0.000 0.859 336 R HN 0.336 nan 8.270 nan 0.000 0.474 337 I N -0.247 120.321 120.570 -0.003 0.000 2.900 337 I HA -0.025 4.145 4.170 0.000 0.000 0.251 337 I C 2.513 178.628 176.117 -0.002 0.000 1.102 337 I CA 0.541 61.839 61.300 -0.003 0.000 1.457 337 I CB -0.427 37.571 38.000 -0.003 0.000 1.285 337 I HN 0.015 nan 8.210 nan 0.000 0.459 338 A N 1.214 124.033 122.820 -0.003 0.000 1.884 338 A HA -0.290 4.030 4.320 0.000 0.000 0.219 338 A C 2.409 179.992 177.584 -0.002 0.000 1.197 338 A CA 2.588 54.623 52.037 -0.002 0.000 0.637 338 A CB -1.060 17.939 19.000 -0.002 0.000 0.827 338 A HN 0.456 nan 8.150 nan 0.000 0.450 339 A N -1.367 121.452 122.820 -0.002 0.000 2.066 339 A HA 0.162 4.482 4.320 0.000 0.000 0.218 339 A C 2.031 179.614 177.584 -0.002 0.000 1.157 339 A CA 1.170 53.205 52.037 -0.002 0.000 0.670 339 A CB -0.344 18.655 19.000 -0.002 0.000 0.804 339 A HN 0.480 nan 8.150 nan 0.000 0.453 340 L N -0.033 121.189 121.223 -0.002 0.000 2.156 340 L HA -0.093 4.247 4.340 0.000 0.000 0.208 340 L C 2.028 178.897 176.870 -0.001 0.000 1.095 340 L CA 1.899 56.738 54.840 -0.002 0.000 0.770 340 L CB -0.809 41.249 42.059 -0.002 0.000 0.914 340 L HN 0.528 nan 8.230 nan 0.000 0.439 341 E N -0.387 119.812 120.200 -0.001 0.000 2.152 341 E HA -0.216 4.134 4.350 0.000 0.000 0.192 341 E C 1.480 178.080 176.600 -0.001 0.000 0.983 341 E CA 0.450 56.849 56.400 -0.001 0.000 0.818 341 E CB 0.051 29.750 29.700 -0.001 0.000 0.758 341 E HN 0.252 nan 8.360 nan 0.000 0.467 342 K N 1.171 121.570 120.400 -0.001 0.000 2.630 342 K HA 0.007 4.327 4.320 0.000 0.000 0.204 342 K C 0.198 176.798 176.600 -0.001 0.000 1.024 342 K CA 0.079 56.365 56.287 -0.001 0.000 1.157 342 K CB -0.012 32.488 32.500 -0.001 0.000 0.899 342 K HN 0.114 nan 8.250 nan 0.000 0.501 343 L N 1.438 122.660 121.223 -0.001 0.000 3.094 343 L HA 0.089 4.429 4.340 0.000 0.000 0.254 343 L C 1.140 178.010 176.870 -0.001 0.000 1.298 343 L CA -0.339 54.500 54.840 -0.001 0.000 1.050 343 L CB 0.886 42.944 42.059 -0.001 0.000 1.420 343 L HN -0.020 nan 8.230 nan 0.000 0.548 344 V N -3.820 116.093 119.914 -0.001 0.000 3.510 344 V HA -0.106 4.014 4.120 0.000 0.000 0.270 344 V C 1.834 177.928 176.094 -0.000 0.000 1.201 344 V CA 0.753 63.053 62.300 -0.001 0.000 1.166 344 V CB -0.485 31.337 31.823 -0.000 0.000 0.825 344 V HN 0.590 nan 8.190 nan 0.000 0.484 345 Q N 0.765 120.565 119.800 -0.001 0.000 2.291 345 Q HA -0.056 4.284 4.340 0.000 0.000 0.206 345 Q C 0.911 176.911 176.000 -0.001 0.000 0.976 345 Q CA 0.910 56.713 55.803 -0.001 0.000 0.875 345 Q CB -0.096 28.641 28.738 -0.001 0.000 0.927 345 Q HN 0.626 nan 8.270 nan 0.000 0.450 346 K N 1.727 122.127 120.400 -0.001 0.000 3.233 346 K HA 0.002 4.322 4.320 0.000 0.000 0.283 346 K C 1.284 177.884 176.600 -0.000 0.000 1.209 346 K CA 0.162 56.448 56.287 -0.000 0.000 1.197 346 K CB -0.215 32.285 32.500 -0.001 0.000 1.431 346 K HN 0.343 nan 8.250 nan 0.000 0.326 347 L N -2.045 119.178 121.223 -0.000 0.000 2.354 347 L HA 0.181 4.521 4.340 0.000 0.000 0.212 347 L C 1.031 177.901 176.870 -0.000 0.000 1.091 347 L CA 0.090 54.930 54.840 -0.000 0.000 0.828 347 L CB -0.026 42.033 42.059 -0.000 0.000 0.973 347 L HN -0.007 nan 8.230 nan 0.000 0.461 348 E N 0.000 120.200 120.200 -0.000 0.000 2.725 348 E HA 0.000 4.350 4.350 0.000 0.000 0.291 348 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 348 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 348 E HN 0.000 nan 8.360 nan 0.000 0.440