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 1aib_1_A DATA FIRST_RESID 5 DATA SEQUENCE MFENITAAPA DPILGLADLF RADERPGKIN LGIGVYKDET GKTPVLTSVK DATA SEQUENCE KAEQYLLENE XTTKNYLGID GIPEFGRCTQ ELLFGKGSAL INDKRARTAQ DATA SEQUENCE TPGGTGALRV AADFLAKNTS VKXXRXXXVW VSNPSWPNHK SVFNSAGLXE DATA SEQUENCE VREYAYYDAE NHTLDFDALI NSLNEAQAGD VVLFHGCCHN PTGIDPTLEQ DATA SEQUENCE WQTLAQLSVE KGWLPLFDFA YQGFARGXLE EDAEGLRAFA AMHKELIVAS DATA SEQUENCE SYSHNFGLYN ERVGACTLVA ADSETVDRAF SQMKAAIRAN YSNPPAHGAS DATA SEQUENCE VVATILSNDA LRAIWEQELT DMRQRIQRMR QLFVNTLQEK GANRDFSFII DATA SEQUENCE KQNGMFSFSG LTKEQVLRLR EEFGVYAVAS GRVNVAGMTP DNMAPLCEAI DATA SEQUENCE VXAVL 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.227 176.300 -0.122 0.000 1.140 5 M CA 0.000 55.119 55.300 -0.302 0.000 0.988 5 M CB 0.000 32.288 32.600 -0.521 0.000 1.302 6 F N 0.901 120.850 119.950 -0.002 0.000 2.695 6 F HA 0.360 4.882 4.527 -0.009 0.000 0.303 6 F C 1.462 177.261 175.800 -0.002 0.000 1.091 6 F CA 0.249 58.248 58.000 -0.002 0.000 1.300 6 F CB -0.501 38.498 39.000 -0.001 0.000 1.071 6 F HN 0.087 nan 8.300 nan 0.000 0.578 7 E N 0.498 120.767 120.200 0.116 0.000 2.130 7 E HA -0.238 4.107 4.350 -0.009 0.000 0.196 7 E C 1.477 178.113 176.600 0.060 0.000 0.998 7 E CA 1.426 57.868 56.400 0.069 0.000 0.806 7 E CB -0.209 29.506 29.700 0.026 0.000 0.738 7 E HN 0.238 nan 8.360 nan 0.000 0.459 8 N N 0.232 118.968 118.700 0.061 0.000 2.497 8 N HA 0.083 4.817 4.740 -0.009 0.000 0.284 8 N C -0.859 174.680 175.510 0.048 0.000 1.459 8 N CA -0.078 52.998 53.050 0.043 0.000 0.899 8 N CB 0.405 38.909 38.487 0.029 0.000 1.316 8 N HN 0.020 nan 8.380 nan 0.000 0.500 9 I N 2.113 122.723 120.570 0.065 0.000 2.441 9 I HA 0.057 4.221 4.170 -0.009 0.000 0.287 9 I C 0.875 177.009 176.117 0.027 0.000 1.049 9 I CA -0.182 61.149 61.300 0.052 0.000 1.381 9 I CB 1.385 39.424 38.000 0.064 0.000 1.409 9 I HN 0.121 nan 8.210 nan 0.000 0.523 10 T N 2.395 116.959 114.554 0.015 0.000 2.922 10 T HA 0.365 4.710 4.350 -0.009 0.000 0.285 10 T C 1.232 175.931 174.700 -0.002 0.000 1.005 10 T CA -0.404 61.700 62.100 0.007 0.000 1.061 10 T CB 1.825 70.696 68.868 0.005 0.000 1.007 10 T HN 0.672 nan 8.240 nan 0.000 0.502 11 A N 2.212 125.030 122.820 -0.003 0.000 2.117 11 A HA 0.231 4.546 4.320 -0.009 0.000 0.224 11 A C 1.521 179.097 177.584 -0.014 0.000 1.167 11 A CA 1.391 53.423 52.037 -0.008 0.000 0.664 11 A CB -1.832 17.165 19.000 -0.005 0.000 0.811 11 A HN 2.526 nan 8.150 nan 0.000 0.470 12 A N -1.331 121.479 122.820 -0.016 0.000 1.935 12 A HA 0.104 4.419 4.320 -0.009 0.000 0.488 12 A C -1.107 176.466 177.584 -0.019 0.000 0.501 12 A CA 0.076 52.100 52.037 -0.021 0.000 0.379 12 A CB -1.841 17.143 19.000 -0.027 0.000 2.852 12 A HN 0.831 nan 8.150 nan 0.000 0.390 13 P HA 0.492 nan 4.420 nan 0.000 0.270 13 P C 0.212 177.502 177.300 -0.017 0.000 1.223 13 P CA 0.374 63.464 63.100 -0.017 0.000 0.785 13 P CB 0.689 32.377 31.700 -0.020 0.000 0.923 14 A N 1.687 124.502 122.820 -0.010 0.000 2.440 14 A HA 0.083 4.398 4.320 -0.009 0.000 0.251 14 A C 0.560 178.136 177.584 -0.013 0.000 1.089 14 A CA -0.319 51.714 52.037 -0.006 0.000 0.779 14 A CB -0.305 18.699 19.000 0.006 0.000 1.022 14 A HN 0.661 nan 8.150 nan 0.000 0.492 15 D N 3.442 123.832 120.400 -0.017 0.000 2.424 15 D HA 0.062 4.696 4.640 -0.009 0.000 0.244 15 D C -1.021 175.270 176.300 -0.014 0.000 1.134 15 D CA -1.104 52.878 54.000 -0.030 0.000 0.881 15 D CB 1.066 41.847 40.800 -0.031 0.000 1.191 15 D HN 0.316 nan 8.370 nan 0.000 0.445 16 P HA -0.183 nan 4.420 nan 0.000 0.216 16 P C 1.604 178.913 177.300 0.015 0.000 1.153 16 P CA 0.906 64.004 63.100 -0.003 0.000 0.858 16 P CB 0.447 32.138 31.700 -0.016 0.000 0.789 17 I N -1.316 119.261 120.570 0.011 0.000 2.270 17 I HA -0.087 4.078 4.170 -0.009 0.000 0.239 17 I C 2.533 178.673 176.117 0.038 0.000 1.080 17 I CA 0.752 62.072 61.300 0.034 0.000 1.383 17 I CB -1.850 36.186 38.000 0.061 0.000 1.097 17 I HN -0.122 nan 8.210 nan 0.000 0.420 18 L N 1.265 122.507 121.223 0.030 0.000 2.083 18 L HA -0.070 4.265 4.340 -0.009 0.000 0.209 18 L C 2.529 179.420 176.870 0.034 0.000 1.083 18 L CA 1.906 56.764 54.840 0.029 0.000 0.752 18 L CB -1.748 40.323 42.059 0.019 0.000 0.899 18 L HN 0.280 nan 8.230 nan 0.000 0.433 19 G N -1.230 107.590 108.800 0.034 0.000 2.534 19 G HA2 -0.143 3.812 3.960 -0.009 0.000 0.217 19 G HA3 -0.143 3.812 3.960 -0.009 0.000 0.217 19 G C 1.519 176.463 174.900 0.072 0.000 1.128 19 G CA 0.126 45.252 45.100 0.043 0.000 0.784 19 G HN 0.300 nan 8.290 nan 0.000 0.542 20 L N 0.739 122.013 121.223 0.084 0.000 2.240 20 L HA 0.169 4.503 4.340 -0.009 0.000 0.211 20 L C 2.812 179.777 176.870 0.159 0.000 1.106 20 L CA 1.682 56.605 54.840 0.139 0.000 0.793 20 L CB -0.839 41.298 42.059 0.130 0.000 0.927 20 L HN 0.278 nan 8.230 nan 0.000 0.446 21 A N 0.280 123.154 122.820 0.090 0.000 1.873 21 A HA -0.279 4.036 4.320 -0.009 0.000 0.218 21 A C 1.935 179.591 177.584 0.120 0.000 1.193 21 A CA 2.114 54.193 52.037 0.070 0.000 0.629 21 A CB -0.769 18.252 19.000 0.035 0.000 0.826 21 A HN 0.547 nan 8.150 nan 0.000 0.447 22 D N -0.420 120.038 120.400 0.096 0.000 2.123 22 D HA -0.153 4.481 4.640 -0.009 0.000 0.196 22 D C 1.932 178.296 176.300 0.106 0.000 0.992 22 D CA 1.345 55.396 54.000 0.085 0.000 0.833 22 D CB -0.252 40.585 40.800 0.062 0.000 0.954 22 D HN 0.433 nan 8.370 nan 0.000 0.455 23 L N 0.095 121.410 121.223 0.154 0.000 2.127 23 L HA -0.205 4.130 4.340 -0.009 0.000 0.211 23 L C 2.262 179.288 176.870 0.259 0.000 1.089 23 L CA 0.865 55.837 54.840 0.220 0.000 0.757 23 L CB -0.156 42.073 42.059 0.283 0.000 0.899 23 L HN -0.005 nan 8.230 nan 0.000 0.434 24 F N 0.121 120.041 119.950 -0.049 0.000 2.074 24 F HA -0.144 4.378 4.527 -0.009 0.000 0.290 24 F C 2.785 178.430 175.800 -0.258 0.000 1.118 24 F CA 1.496 59.204 58.000 -0.486 0.000 1.199 24 F CB -0.429 38.208 39.000 -0.605 0.000 1.012 24 F HN -0.124 nan 8.300 nan 0.000 0.472 25 R N 0.920 121.431 120.500 0.018 0.000 2.115 25 R HA -0.230 4.105 4.340 -0.009 0.000 0.239 25 R C 2.016 178.225 176.300 -0.152 0.000 1.133 25 R CA 1.927 57.983 56.100 -0.073 0.000 0.935 25 R CB -1.067 29.271 30.300 0.063 0.000 0.853 25 R HN 0.401 nan 8.270 nan 0.000 0.433 26 A N 1.197 123.979 122.820 -0.063 0.000 2.248 26 A HA -0.111 4.204 4.320 -0.009 0.000 0.210 26 A C 1.531 179.081 177.584 -0.057 0.000 1.174 26 A CA 1.291 53.300 52.037 -0.047 0.000 0.750 26 A CB -0.407 18.594 19.000 0.001 0.000 0.780 26 A HN 0.740 nan 8.150 nan 0.000 0.478 27 D N 0.915 121.252 120.400 -0.104 0.000 2.333 27 D HA -0.148 4.486 4.640 -0.009 0.000 0.208 27 D C 0.440 176.689 176.300 -0.085 0.000 0.984 27 D CA 0.751 54.724 54.000 -0.045 0.000 0.873 27 D CB -0.554 40.281 40.800 0.057 0.000 0.935 27 D HN 0.647 nan 8.370 nan 0.000 0.521 28 E N 0.390 120.492 120.200 -0.163 0.000 2.103 28 E HA -0.312 4.032 4.350 -0.009 0.000 0.186 28 E C -0.268 176.273 176.600 -0.098 0.000 1.392 28 E CA 0.372 56.686 56.400 -0.144 0.000 0.691 28 E CB -1.865 27.778 29.700 -0.096 0.000 1.068 28 E HN 0.241 nan 8.360 nan 0.000 0.328 29 R N 1.091 121.524 120.500 -0.112 0.000 2.532 29 R HA 0.375 4.710 4.340 -0.009 0.000 0.272 29 R C -1.449 174.812 176.300 -0.066 0.000 1.032 29 R CA -1.419 54.646 56.100 -0.058 0.000 1.089 29 R CB 0.468 30.760 30.300 -0.014 0.000 1.098 29 R HN -0.058 nan 8.270 nan 0.000 0.526 30 P HA -0.173 nan 4.420 nan 0.000 0.223 30 P C 0.079 177.383 177.300 0.006 0.000 1.031 30 P CA 1.518 64.613 63.100 -0.009 0.000 0.993 30 P CB -0.055 31.651 31.700 0.010 0.000 0.599 31 G N -0.588 108.236 108.800 0.040 0.000 3.295 31 G HA2 -0.006 3.949 3.960 -0.009 0.000 0.231 31 G HA3 -0.006 3.949 3.960 -0.009 0.000 0.231 31 G C 0.006 174.966 174.900 0.100 0.000 1.277 31 G CA -0.241 44.896 45.100 0.061 0.000 1.013 31 G HN 0.489 nan 8.290 nan 0.000 0.509 32 K N -0.056 120.404 120.400 0.101 0.000 2.559 32 K HA 0.196 4.511 4.320 -0.009 0.000 0.279 32 K C -0.516 176.259 176.600 0.293 0.000 0.967 32 K CA 0.294 56.696 56.287 0.192 0.000 1.000 32 K CB 0.793 33.331 32.500 0.063 0.000 0.890 32 K HN 0.082 nan 8.250 nan 0.000 0.501 33 I N 1.387 122.181 120.570 0.374 0.000 2.569 33 I HA 0.181 4.345 4.170 -0.009 0.000 0.296 33 I C -0.792 175.433 176.117 0.180 0.000 1.028 33 I CA -1.163 60.287 61.300 0.249 0.000 1.082 33 I CB 2.032 40.128 38.000 0.159 0.000 1.264 33 I HN 0.683 nan 8.210 nan 0.000 0.429 34 N N 5.837 124.442 118.700 -0.158 0.000 2.524 34 N HA 0.427 5.162 4.740 -0.009 0.000 0.261 34 N C -0.359 175.023 175.510 -0.214 0.000 0.998 34 N CA -0.392 52.393 53.050 -0.442 0.000 0.915 34 N CB 1.310 39.040 38.487 -1.262 0.000 1.187 34 N HN 0.587 nan 8.380 nan 0.000 0.507 35 L N 1.507 122.688 121.223 -0.070 0.000 2.640 35 L HA 0.389 4.723 4.340 -0.009 0.000 0.230 35 L C 1.748 178.630 176.870 0.020 0.000 1.123 35 L CA -0.028 54.793 54.840 -0.031 0.000 0.900 35 L CB 0.578 42.630 42.059 -0.011 0.000 1.146 35 L HN 0.562 nan 8.230 nan 0.000 0.484 36 G N 1.096 109.901 108.800 0.008 0.000 3.181 36 G HA2 0.100 4.055 3.960 -0.009 0.000 0.219 36 G HA3 0.100 4.055 3.960 -0.009 0.000 0.219 36 G C 0.872 175.787 174.900 0.026 0.000 1.182 36 G CA -0.250 44.876 45.100 0.043 0.000 0.791 36 G HN 0.224 nan 8.290 nan 0.000 0.537 37 I N -2.291 118.277 120.570 -0.004 0.000 2.764 37 I HA 0.614 4.778 4.170 -0.009 0.000 0.294 37 I C 0.678 176.880 176.117 0.143 0.000 1.045 37 I CA -0.444 60.858 61.300 0.003 0.000 1.340 37 I CB 1.515 39.471 38.000 -0.073 0.000 1.436 37 I HN -0.066 nan 8.210 nan 0.000 0.567 38 G N 4.099 112.994 108.800 0.158 0.000 4.044 38 G HA2 0.456 4.410 3.960 -0.009 0.000 0.297 38 G HA3 0.456 4.410 3.960 -0.009 0.000 0.297 38 G C -0.310 174.772 174.900 0.303 0.000 1.101 38 G CA -0.049 45.272 45.100 0.368 0.000 0.884 38 G HN 0.404 nan 8.290 nan 0.000 0.538 39 V N 0.362 120.328 119.914 0.087 0.000 2.769 39 V HA 0.452 4.567 4.120 -0.009 0.000 0.312 39 V C -0.523 175.641 176.094 0.116 0.000 1.061 39 V CA -1.337 60.935 62.300 -0.047 0.000 0.931 39 V CB 2.125 33.711 31.823 -0.395 0.000 1.010 39 V HN 0.375 nan 8.190 nan 0.000 0.433 40 Y N 4.837 125.259 120.300 0.203 0.000 2.511 40 Y HA 0.358 4.902 4.550 -0.009 0.000 0.347 40 Y C 0.170 176.138 175.900 0.113 0.000 1.257 40 Y CA 0.341 58.554 58.100 0.190 0.000 1.469 40 Y CB 0.435 39.106 38.460 0.352 0.000 1.353 40 Y HN 0.475 nan 8.280 nan 0.000 0.617 41 K N 4.166 124.064 120.400 -0.837 0.000 2.565 41 K HA 0.164 4.479 4.320 -0.009 0.000 0.251 41 K C -1.634 174.477 176.600 -0.815 0.000 0.956 41 K CA -0.606 55.370 56.287 -0.518 0.000 0.809 41 K CB 1.134 33.458 32.500 -0.293 0.000 1.267 41 K HN 0.909 nan 8.250 nan 0.000 0.438 42 D N 1.042 121.175 120.400 -0.446 0.000 2.478 42 D HA 0.028 4.662 4.640 -0.009 0.000 0.269 42 D C 0.923 177.139 176.300 -0.141 0.000 1.232 42 D CA -0.267 53.585 54.000 -0.247 0.000 1.059 42 D CB 0.514 41.319 40.800 0.008 0.000 1.104 42 D HN 0.623 nan 8.370 nan 0.000 0.566 43 E N -1.310 118.857 120.200 -0.054 0.000 2.233 43 E HA -0.258 4.087 4.350 -0.009 0.000 0.199 43 E C 1.428 178.010 176.600 -0.029 0.000 1.004 43 E CA 1.903 58.283 56.400 -0.034 0.000 0.819 43 E CB -0.072 29.625 29.700 -0.005 0.000 0.738 43 E HN 0.640 nan 8.360 nan 0.000 0.478 44 T N -3.949 110.590 114.554 -0.025 0.000 3.057 44 T HA 0.215 4.560 4.350 -0.009 0.000 0.254 44 T C 1.245 175.932 174.700 -0.021 0.000 1.094 44 T CA 0.672 62.764 62.100 -0.013 0.000 1.088 44 T CB 0.632 69.499 68.868 -0.001 0.000 0.934 44 T HN 0.275 nan 8.240 nan 0.000 0.497 45 G N 1.814 110.587 108.800 -0.046 0.000 2.226 45 G HA2 -0.090 3.865 3.960 -0.009 0.000 0.176 45 G HA3 -0.090 3.865 3.960 -0.009 0.000 0.176 45 G C -0.306 174.569 174.900 -0.041 0.000 1.042 45 G CA -0.051 45.019 45.100 -0.049 0.000 0.732 45 G HN 0.990 nan 8.290 nan 0.000 0.494 46 K N -1.688 118.686 120.400 -0.044 0.000 2.555 46 K HA 0.755 5.070 4.320 -0.009 0.000 0.279 46 K C -0.874 175.733 176.600 0.011 0.000 0.986 46 K CA -0.911 55.371 56.287 -0.010 0.000 0.880 46 K CB 1.226 33.735 32.500 0.015 0.000 1.474 46 K HN 0.065 nan 8.250 nan 0.000 0.433 47 T N 2.680 117.269 114.554 0.058 0.000 3.254 47 T HA 0.312 4.657 4.350 -0.009 0.000 0.385 47 T C -2.374 172.428 174.700 0.170 0.000 1.528 47 T CA -1.039 61.149 62.100 0.147 0.000 1.212 47 T CB 0.383 69.336 68.868 0.143 0.000 1.145 47 T HN 0.419 nan 8.240 nan 0.000 0.631 48 P HA 0.355 nan 4.420 nan 0.000 0.275 48 P C -0.647 176.741 177.300 0.147 0.000 1.266 48 P CA -0.717 62.463 63.100 0.133 0.000 0.793 48 P CB 0.604 32.373 31.700 0.114 0.000 1.074 49 V N 1.828 121.808 119.914 0.110 0.000 2.385 49 V HA 0.091 4.205 4.120 -0.009 0.000 0.269 49 V C 0.377 176.523 176.094 0.087 0.000 1.043 49 V CA -0.673 61.685 62.300 0.098 0.000 0.906 49 V CB 0.478 32.350 31.823 0.082 0.000 0.995 49 V HN 0.362 nan 8.190 nan 0.000 0.467 50 L N 4.861 126.137 121.223 0.088 0.000 2.559 50 L HA 0.019 4.353 4.340 -0.009 0.000 0.282 50 L C 1.838 178.747 176.870 0.064 0.000 1.232 50 L CA 1.089 55.975 54.840 0.077 0.000 0.885 50 L CB 0.428 42.544 42.059 0.094 0.000 1.131 50 L HN 0.795 nan 8.230 nan 0.000 0.498 51 T N 0.341 114.925 114.554 0.050 0.000 2.759 51 T HA -0.177 4.167 4.350 -0.009 0.000 0.269 51 T C 1.802 176.528 174.700 0.042 0.000 1.042 51 T CA 1.756 63.880 62.100 0.041 0.000 1.140 51 T CB -0.091 68.793 68.868 0.027 0.000 0.864 51 T HN 0.858 nan 8.240 nan 0.000 0.455 52 S N 0.865 116.596 115.700 0.052 0.000 2.423 52 S HA -0.031 4.434 4.470 -0.009 0.000 0.231 52 S C 2.121 176.745 174.600 0.041 0.000 1.014 52 S CA 0.514 58.744 58.200 0.051 0.000 0.965 52 S CB -0.730 62.523 63.200 0.088 0.000 0.785 52 S HN 0.282 nan 8.310 nan 0.000 0.495 53 V N 1.992 121.938 119.914 0.053 0.000 2.270 53 V HA -0.117 3.998 4.120 -0.009 0.000 0.245 53 V C 2.750 178.862 176.094 0.029 0.000 1.043 53 V CA 2.119 64.442 62.300 0.037 0.000 1.014 53 V CB -0.671 31.185 31.823 0.055 0.000 0.645 53 V HN 0.418 nan 8.190 nan 0.000 0.447 54 K N -0.072 120.355 120.400 0.044 0.000 2.113 54 K HA -0.205 4.110 4.320 -0.009 0.000 0.208 54 K C 2.162 178.791 176.600 0.049 0.000 1.047 54 K CA 1.554 57.871 56.287 0.050 0.000 0.928 54 K CB -0.156 32.373 32.500 0.049 0.000 0.716 54 K HN 0.344 nan 8.250 nan 0.000 0.446 55 K N -0.793 119.632 120.400 0.042 0.000 2.148 55 K HA -0.076 4.238 4.320 -0.009 0.000 0.204 55 K C 1.985 178.621 176.600 0.060 0.000 1.050 55 K CA 1.148 57.462 56.287 0.045 0.000 0.942 55 K CB -0.001 32.515 32.500 0.026 0.000 0.724 55 K HN 0.174 nan 8.250 nan 0.000 0.446 56 A N 1.411 124.253 122.820 0.037 0.000 1.975 56 A HA -0.099 4.215 4.320 -0.009 0.000 0.215 56 A C 1.668 179.305 177.584 0.088 0.000 1.170 56 A CA 0.863 52.925 52.037 0.043 0.000 0.656 56 A CB -0.138 18.848 19.000 -0.025 0.000 0.821 56 A HN 0.244 nan 8.150 nan 0.000 0.449 57 E N -0.605 119.629 120.200 0.057 0.000 2.268 57 E HA -0.222 4.122 4.350 -0.009 0.000 0.195 57 E C 2.002 178.664 176.600 0.103 0.000 0.995 57 E CA 1.185 57.637 56.400 0.087 0.000 0.836 57 E CB -0.028 29.736 29.700 0.107 0.000 0.763 57 E HN 0.672 nan 8.360 nan 0.000 0.491 58 Q N 0.204 120.064 119.800 0.100 0.000 2.089 58 Q HA -0.150 4.184 4.340 -0.009 0.000 0.195 58 Q C 1.782 177.829 176.000 0.079 0.000 0.963 58 Q CA 1.047 56.897 55.803 0.078 0.000 0.834 58 Q CB -0.478 28.303 28.738 0.072 0.000 0.906 58 Q HN 0.334 nan 8.270 nan 0.000 0.452 59 Y N 0.523 120.826 120.300 0.004 0.000 2.102 59 Y HA -0.291 4.254 4.550 -0.008 0.000 0.280 59 Y C 1.591 177.490 175.900 -0.002 0.000 1.178 59 Y CA 2.206 60.305 58.100 -0.002 0.000 1.146 59 Y CB -0.202 38.252 38.460 -0.009 0.000 0.968 59 Y HN 0.175 nan 8.280 nan 0.000 0.504 60 L N -0.930 120.311 121.223 0.030 0.000 2.072 60 L HA -0.194 4.140 4.340 -0.009 0.000 0.205 60 L C 2.569 179.400 176.870 -0.064 0.000 1.079 60 L CA 0.887 55.705 54.840 -0.036 0.000 0.752 60 L CB -0.746 41.350 42.059 0.063 0.000 0.906 60 L HN 0.283 nan 8.230 nan 0.000 0.436 61 L N 0.182 121.395 121.223 -0.017 0.000 2.051 61 L HA -0.300 4.034 4.340 -0.009 0.000 0.214 61 L C 2.530 179.359 176.870 -0.069 0.000 1.076 61 L CA 1.776 56.599 54.840 -0.028 0.000 0.758 61 L CB -0.152 41.903 42.059 -0.006 0.000 0.890 61 L HN 0.395 nan 8.230 nan 0.000 0.433 62 E N -0.801 119.333 120.200 -0.111 0.000 2.112 62 E HA -0.162 4.183 4.350 -0.009 0.000 0.190 62 E C 1.613 178.111 176.600 -0.170 0.000 0.979 62 E CA 1.311 57.632 56.400 -0.132 0.000 0.814 62 E CB 0.049 29.661 29.700 -0.146 0.000 0.762 62 E HN 0.556 nan 8.360 nan 0.000 0.460 63 N N -0.022 118.523 118.700 -0.258 0.000 2.388 63 N HA 0.016 4.750 4.740 -0.009 0.000 0.176 63 N C 0.157 175.580 175.510 -0.146 0.000 1.062 63 N CA 0.106 53.005 53.050 -0.252 0.000 0.895 63 N CB 0.519 38.727 38.487 -0.466 0.000 1.018 63 N HN 0.058 nan 8.380 nan 0.000 0.456 67 T N 0.490 115.022 114.554 -0.036 0.000 2.894 67 T HA 0.573 4.917 4.350 -0.009 0.000 0.309 67 T C -1.510 173.160 174.700 -0.049 0.000 1.208 67 T CA -0.612 61.464 62.100 -0.040 0.000 1.016 67 T CB 2.136 70.987 68.868 -0.030 0.000 1.192 67 T HN 0.128 nan 8.240 nan 0.000 0.491 68 K N 2.266 122.625 120.400 -0.069 0.000 2.593 68 K HA 0.240 4.554 4.320 -0.009 0.000 0.208 68 K C 0.222 176.742 176.600 -0.134 0.000 1.051 68 K CA -0.497 55.736 56.287 -0.089 0.000 1.111 68 K CB 0.175 32.616 32.500 -0.098 0.000 0.849 68 K HN 0.377 nan 8.250 nan 0.000 0.479 69 N N 0.860 119.500 118.700 -0.101 0.000 2.441 69 N HA -0.074 4.661 4.740 -0.009 0.000 0.251 69 N C -0.551 174.930 175.510 -0.048 0.000 1.242 69 N CA 0.217 53.204 53.050 -0.105 0.000 0.898 69 N CB 0.296 38.776 38.487 -0.011 0.000 1.100 69 N HN -0.037 nan 8.380 nan 0.000 0.443 70 Y N 1.215 121.513 120.300 -0.004 0.000 2.993 70 Y HA -0.085 4.459 4.550 -0.009 0.000 0.340 70 Y C 0.962 176.862 175.900 -0.001 0.000 1.273 70 Y CA 0.417 58.517 58.100 -0.001 0.000 1.545 70 Y CB 0.089 38.550 38.460 0.003 0.000 1.275 70 Y HN 0.289 nan 8.280 nan 0.000 0.617 71 L N 2.310 123.653 121.223 0.201 0.000 2.466 71 L HA 0.353 4.688 4.340 -0.009 0.000 0.257 71 L C 1.335 178.261 176.870 0.093 0.000 1.189 71 L CA -0.334 54.572 54.840 0.109 0.000 0.813 71 L CB 0.221 42.319 42.059 0.067 0.000 1.118 71 L HN 0.850 nan 8.230 nan 0.000 0.471 72 G N 0.249 109.086 108.800 0.061 0.000 2.647 72 G HA2 0.127 4.082 3.960 -0.009 0.000 0.271 72 G HA3 0.127 4.082 3.960 -0.009 0.000 0.271 72 G C 0.847 175.768 174.900 0.036 0.000 1.300 72 G CA -0.391 44.733 45.100 0.041 0.000 0.997 72 G HN 0.659 nan 8.290 nan 0.000 0.533 73 I N 0.142 120.715 120.570 0.006 0.000 2.617 73 I HA -0.049 4.115 4.170 -0.009 0.000 0.256 73 I C 1.830 177.964 176.117 0.029 0.000 1.167 73 I CA 0.989 62.283 61.300 -0.009 0.000 1.469 73 I CB -0.041 37.910 38.000 -0.081 0.000 1.098 73 I HN 0.555 nan 8.210 nan 0.000 0.436 74 D N 0.582 121.015 120.400 0.054 0.000 2.340 74 D HA 0.113 4.747 4.640 -0.009 0.000 0.220 74 D C 1.183 177.571 176.300 0.147 0.000 1.039 74 D CA 0.843 54.931 54.000 0.146 0.000 0.866 74 D CB -0.042 40.922 40.800 0.273 0.000 0.913 74 D HN 0.338 nan 8.370 nan 0.000 0.523 75 G N 1.121 109.974 108.800 0.089 0.000 2.498 75 G HA2 -0.251 3.704 3.960 -0.009 0.000 0.245 75 G HA3 -0.251 3.704 3.960 -0.009 0.000 0.245 75 G C -0.455 174.473 174.900 0.047 0.000 1.204 75 G CA -0.206 44.917 45.100 0.038 0.000 0.933 75 G HN 0.306 nan 8.290 nan 0.000 0.574 76 I N 3.366 123.945 120.570 0.014 0.000 2.337 76 I HA 0.211 4.376 4.170 -0.009 0.000 0.291 76 I C -0.943 175.248 176.117 0.123 0.000 1.046 76 I CA -1.708 59.619 61.300 0.045 0.000 1.324 76 I CB 1.796 39.787 38.000 -0.015 0.000 1.409 76 I HN 0.281 nan 8.210 nan 0.000 0.494 77 P HA -0.232 nan 4.420 nan 0.000 0.217 77 P C 0.823 178.170 177.300 0.079 0.000 1.162 77 P CA 1.555 64.706 63.100 0.086 0.000 0.901 77 P CB 0.187 31.923 31.700 0.059 0.000 0.793 78 E N -1.909 118.330 120.200 0.065 0.000 2.427 78 E HA -0.067 4.278 4.350 -0.009 0.000 0.196 78 E C 1.669 178.292 176.600 0.038 0.000 1.028 78 E CA 0.328 56.746 56.400 0.030 0.000 0.864 78 E CB -1.234 28.470 29.700 0.005 0.000 0.813 78 E HN 0.305 nan 8.360 nan 0.000 0.514 79 F N 1.595 121.497 119.950 -0.079 0.000 2.084 79 F HA -0.017 4.505 4.527 -0.008 0.000 0.296 79 F C 2.201 177.960 175.800 -0.069 0.000 1.111 79 F CA 1.844 59.774 58.000 -0.117 0.000 1.224 79 F CB -0.680 38.251 39.000 -0.115 0.000 0.991 79 F HN 0.083 nan 8.300 nan 0.000 0.471 80 G N 0.870 109.776 108.800 0.178 0.000 2.586 80 G HA2 -0.352 3.602 3.960 -0.009 0.000 0.218 80 G HA3 -0.352 3.602 3.960 -0.009 0.000 0.218 80 G C 1.732 176.585 174.900 -0.078 0.000 1.216 80 G CA 1.355 46.486 45.100 0.052 0.000 0.786 80 G HN 0.422 nan 8.290 nan 0.000 0.583 81 R N -0.582 119.890 120.500 -0.047 0.000 2.091 81 R HA -0.080 4.254 4.340 -0.009 0.000 0.238 81 R C 2.668 178.911 176.300 -0.095 0.000 1.136 81 R CA 1.408 57.477 56.100 -0.053 0.000 0.959 81 R CB -1.059 29.223 30.300 -0.030 0.000 0.856 81 R HN 0.397 nan 8.270 nan 0.000 0.437 82 C N 0.271 119.486 119.300 -0.141 0.000 2.446 82 C HA -0.090 4.365 4.460 -0.009 0.000 0.277 82 C C 3.186 178.045 174.990 -0.218 0.000 1.275 82 C CA 1.504 60.419 59.018 -0.172 0.000 1.727 82 C CB -0.853 26.761 27.740 -0.210 0.000 2.010 82 C HN 0.688 nan 8.230 nan 0.000 0.486 83 T N -1.300 113.063 114.554 -0.319 0.000 2.951 83 T HA -0.171 4.174 4.350 -0.009 0.000 0.268 83 T C 1.655 176.198 174.700 -0.261 0.000 1.073 83 T CA 1.467 63.399 62.100 -0.280 0.000 1.134 83 T CB -0.383 68.283 68.868 -0.337 0.000 0.884 83 T HN 0.651 nan 8.240 nan 0.000 0.479 84 Q N 0.532 120.216 119.800 -0.193 0.000 2.084 84 Q HA -0.103 4.231 4.340 -0.009 0.000 0.202 84 Q C 2.349 178.285 176.000 -0.108 0.000 0.978 84 Q CA 1.952 57.672 55.803 -0.138 0.000 0.844 84 Q CB -0.076 28.666 28.738 0.006 0.000 0.898 84 Q HN 0.739 nan 8.270 nan 0.000 0.426 85 E N -0.090 120.064 120.200 -0.077 0.000 2.285 85 E HA -0.140 4.204 4.350 -0.009 0.000 0.194 85 E C 1.708 178.256 176.600 -0.087 0.000 0.997 85 E CA 0.298 56.672 56.400 -0.043 0.000 0.845 85 E CB 0.090 29.771 29.700 -0.031 0.000 0.782 85 E HN 0.167 nan 8.360 nan 0.000 0.491 86 L N 0.641 121.779 121.223 -0.141 0.000 2.156 86 L HA -0.100 4.234 4.340 -0.009 0.000 0.208 86 L C 1.800 178.517 176.870 -0.255 0.000 1.095 86 L CA 1.157 55.912 54.840 -0.141 0.000 0.770 86 L CB -0.027 41.968 42.059 -0.106 0.000 0.914 86 L HN 0.107 nan 8.230 nan 0.000 0.439 87 L N -1.849 119.122 121.223 -0.420 0.000 2.102 87 L HA 0.007 4.342 4.340 -0.009 0.000 0.202 87 L C 1.779 178.365 176.870 -0.473 0.000 1.076 87 L CA 1.574 56.028 54.840 -0.643 0.000 0.761 87 L CB -1.146 40.258 42.059 -1.092 0.000 0.921 87 L HN 0.160 nan 8.230 nan 0.000 0.444 88 F N -0.245 119.645 119.950 -0.099 0.000 2.664 88 F HA 0.533 5.054 4.527 -0.009 0.000 0.303 88 F C 1.368 177.136 175.800 -0.053 0.000 1.092 88 F CA -0.299 57.658 58.000 -0.072 0.000 1.305 88 F CB -0.789 38.176 39.000 -0.058 0.000 1.054 88 F HN 0.131 nan 8.300 nan 0.000 0.565 89 G N 0.776 109.616 108.800 0.066 0.000 2.785 89 G HA2 -0.305 3.649 3.960 -0.009 0.000 0.685 89 G HA3 -0.305 3.649 3.960 -0.009 0.000 0.685 89 G C 0.706 175.635 174.900 0.049 0.000 1.480 89 G CA -0.058 45.067 45.100 0.041 0.000 0.915 89 G HN 0.293 nan 8.290 nan 0.000 0.576 90 K N 0.255 120.670 120.400 0.025 0.000 2.057 90 K HA -0.008 4.306 4.320 -0.009 0.000 0.207 90 K C 2.406 179.020 176.600 0.023 0.000 1.049 90 K CA 1.929 58.228 56.287 0.020 0.000 0.931 90 K CB -0.404 32.101 32.500 0.009 0.000 0.714 90 K HN 0.859 nan 8.250 nan 0.000 0.440 91 G N 0.221 109.033 108.800 0.021 0.000 3.314 91 G HA2 -0.010 3.945 3.960 -0.009 0.000 0.238 91 G HA3 -0.010 3.945 3.960 -0.009 0.000 0.238 91 G C -0.157 174.752 174.900 0.015 0.000 1.184 91 G CA -0.309 44.800 45.100 0.015 0.000 0.806 91 G HN 0.165 nan 8.290 nan 0.000 0.536 92 S N 0.282 115.999 115.700 0.028 0.000 2.563 92 S HA 0.307 4.772 4.470 -0.009 0.000 0.294 92 S C 1.933 176.522 174.600 -0.018 0.000 1.279 92 S CA 0.240 58.447 58.200 0.012 0.000 1.069 92 S CB 0.737 63.965 63.200 0.047 0.000 0.828 92 S HN 0.526 nan 8.310 nan 0.000 0.497 93 A N 5.578 128.376 122.820 -0.036 0.000 1.917 93 A HA -0.117 4.198 4.320 -0.009 0.000 0.219 93 A C 1.985 179.528 177.584 -0.069 0.000 1.182 93 A CA 1.652 53.662 52.037 -0.044 0.000 0.633 93 A CB -0.756 18.217 19.000 -0.044 0.000 0.819 93 A HN 0.804 nan 8.150 nan 0.000 0.448 94 L N -0.505 120.638 121.223 -0.132 0.000 2.089 94 L HA -0.222 4.112 4.340 -0.009 0.000 0.213 94 L C 2.344 179.150 176.870 -0.106 0.000 1.079 94 L CA 1.737 56.461 54.840 -0.192 0.000 0.758 94 L CB -0.448 41.330 42.059 -0.467 0.000 0.891 94 L HN 0.451 nan 8.230 nan 0.000 0.433 95 I N -1.383 119.158 120.570 -0.049 0.000 2.339 95 I HA -0.192 3.973 4.170 -0.009 0.000 0.245 95 I C 1.940 178.051 176.117 -0.010 0.000 1.096 95 I CA 1.047 62.348 61.300 0.001 0.000 1.408 95 I CB -0.330 37.695 38.000 0.042 0.000 1.092 95 I HN 0.280 nan 8.210 nan 0.000 0.423 96 N N 0.917 119.609 118.700 -0.013 0.000 2.166 96 N HA -0.180 4.555 4.740 -0.009 0.000 0.186 96 N C 0.887 176.390 175.510 -0.013 0.000 1.019 96 N CA 1.208 54.252 53.050 -0.010 0.000 0.856 96 N CB -0.015 38.467 38.487 -0.009 0.000 0.993 96 N HN 0.284 nan 8.380 nan 0.000 0.426 97 D N 0.604 120.991 120.400 -0.021 0.000 2.355 97 D HA -0.031 4.604 4.640 -0.009 0.000 0.218 97 D C 0.225 176.513 176.300 -0.020 0.000 1.004 97 D CA 0.441 54.429 54.000 -0.020 0.000 0.880 97 D CB 0.111 40.895 40.800 -0.026 0.000 0.911 97 D HN 0.017 nan 8.370 nan 0.000 0.528 98 K N 0.744 121.131 120.400 -0.023 0.000 3.239 98 K HA -0.211 4.104 4.320 -0.009 0.000 0.270 98 K C 0.160 176.741 176.600 -0.032 0.000 1.049 98 K CA 0.194 56.467 56.287 -0.024 0.000 0.769 98 K CB -1.152 31.340 32.500 -0.013 0.000 1.305 98 K HN 0.314 nan 8.250 nan 0.000 0.469 99 R N -1.048 119.425 120.500 -0.045 0.000 2.362 99 R HA 0.179 4.513 4.340 -0.009 0.000 0.227 99 R C 0.665 176.932 176.300 -0.056 0.000 0.905 99 R CA 0.684 56.757 56.100 -0.046 0.000 1.067 99 R CB 0.783 31.049 30.300 -0.058 0.000 1.078 99 R HN 0.280 nan 8.270 nan 0.000 0.516 100 A N 1.437 124.221 122.820 -0.061 0.000 2.350 100 A HA 0.682 4.996 4.320 -0.009 0.000 0.324 100 A C -0.626 176.880 177.584 -0.130 0.000 1.118 100 A CA -0.729 51.282 52.037 -0.045 0.000 0.783 100 A CB 1.292 20.331 19.000 0.066 0.000 1.236 100 A HN -0.014 nan 8.150 nan 0.000 0.457 101 R N 1.080 121.421 120.500 -0.265 0.000 2.575 101 R HA 0.589 4.923 4.340 -0.009 0.000 0.293 101 R C -1.313 174.656 176.300 -0.551 0.000 0.983 101 R CA -0.371 55.375 56.100 -0.591 0.000 0.887 101 R CB 1.917 31.472 30.300 -1.241 0.000 1.184 101 R HN 0.721 nan 8.270 nan 0.000 0.445 102 T N 1.279 115.635 114.554 -0.330 0.000 2.823 102 T HA 0.655 4.999 4.350 -0.009 0.000 0.279 102 T C -0.556 174.275 174.700 0.218 0.000 0.998 102 T CA -0.539 61.542 62.100 -0.032 0.000 0.994 102 T CB 1.734 70.603 68.868 0.003 0.000 0.960 102 T HN 0.601 nan 8.240 nan 0.000 0.448 103 A N 3.038 126.079 122.820 0.368 0.000 2.318 103 A HA 0.572 4.886 4.320 -0.009 0.000 0.317 103 A C -0.087 177.663 177.584 0.276 0.000 1.159 103 A CA -0.749 51.525 52.037 0.394 0.000 0.799 103 A CB 0.953 20.160 19.000 0.344 0.000 1.194 103 A HN 0.783 nan 8.150 nan 0.000 0.479 104 Q N 1.787 121.732 119.800 0.243 0.000 2.289 104 Q HA 0.374 4.709 4.340 -0.009 0.000 0.273 104 Q C 0.058 176.115 176.000 0.096 0.000 1.029 104 Q CA 0.481 56.376 55.803 0.154 0.000 0.896 104 Q CB 0.429 29.123 28.738 -0.074 0.000 1.182 104 Q HN 0.830 nan 8.270 nan 0.000 0.385 105 T N 0.808 115.401 114.554 0.066 0.000 2.916 105 T HA 0.556 4.901 4.350 -0.009 0.000 0.292 105 T C -2.597 172.023 174.700 -0.133 0.000 1.064 105 T CA -2.128 59.986 62.100 0.024 0.000 1.011 105 T CB 1.750 70.681 68.868 0.105 0.000 1.152 105 T HN 0.470 nan 8.240 nan 0.000 0.510 106 P HA 0.351 nan 4.420 nan 0.000 0.244 106 P C 0.742 177.975 177.300 -0.112 0.000 1.723 106 P CA 0.755 63.706 63.100 -0.247 0.000 1.110 106 P CB -0.849 30.620 31.700 -0.386 0.000 1.972 107 G N 1.791 110.551 108.800 -0.066 0.000 2.710 107 G HA2 -0.093 3.862 3.960 -0.009 0.000 0.668 107 G HA3 -0.093 3.862 3.960 -0.009 0.000 0.668 107 G C 0.836 175.723 174.900 -0.023 0.000 1.320 107 G CA -0.515 44.565 45.100 -0.034 0.000 0.860 107 G HN 0.362 nan 8.290 nan 0.000 0.538 108 G N -1.326 107.446 108.800 -0.047 0.000 2.402 108 G HA2 0.084 4.039 3.960 -0.009 0.000 0.216 108 G HA3 0.084 4.039 3.960 -0.009 0.000 0.216 108 G C 1.864 176.768 174.900 0.005 0.000 1.162 108 G CA 2.445 47.512 45.100 -0.055 0.000 0.777 108 G HN 1.337 nan 8.290 nan 0.000 0.539 109 T N 0.969 115.544 114.554 0.035 0.000 2.788 109 T HA -0.035 4.310 4.350 -0.009 0.000 0.268 109 T C 2.462 177.194 174.700 0.055 0.000 1.044 109 T CA 1.345 63.509 62.100 0.106 0.000 1.139 109 T CB -0.403 68.563 68.868 0.164 0.000 0.867 109 T HN 0.345 nan 8.240 nan 0.000 0.454 110 G N 0.820 109.641 108.800 0.036 0.000 2.422 110 G HA2 0.064 4.019 3.960 -0.009 0.000 0.218 110 G HA3 0.064 4.019 3.960 -0.009 0.000 0.218 110 G C 1.731 176.683 174.900 0.086 0.000 1.140 110 G CA 0.706 45.836 45.100 0.051 0.000 0.775 110 G HN 0.575 nan 8.290 nan 0.000 0.545 111 A N -0.003 122.860 122.820 0.073 0.000 2.014 111 A HA 0.244 4.559 4.320 -0.009 0.000 0.218 111 A C 2.246 179.890 177.584 0.101 0.000 1.163 111 A CA 0.907 53.002 52.037 0.096 0.000 0.652 111 A CB -0.221 18.829 19.000 0.083 0.000 0.808 111 A HN 0.301 nan 8.150 nan 0.000 0.449 112 L N -0.420 120.848 121.223 0.076 0.000 2.007 112 L HA -0.038 4.297 4.340 -0.009 0.000 0.205 112 L C 2.471 179.317 176.870 -0.040 0.000 1.073 112 L CA 2.083 56.948 54.840 0.042 0.000 0.744 112 L CB -0.859 41.218 42.059 0.030 0.000 0.898 112 L HN 0.412 nan 8.230 nan 0.000 0.435 113 R N -0.567 119.900 120.500 -0.055 0.000 2.080 113 R HA -0.146 4.188 4.340 -0.009 0.000 0.236 113 R C 2.156 178.486 176.300 0.051 0.000 1.137 113 R CA 2.106 58.183 56.100 -0.038 0.000 0.943 113 R CB -1.167 29.129 30.300 -0.007 0.000 0.846 113 R HN 0.217 nan 8.270 nan 0.000 0.431 114 V N 0.888 120.859 119.914 0.095 0.000 2.380 114 V HA -0.272 3.843 4.120 -0.009 0.000 0.251 114 V C 2.344 178.530 176.094 0.153 0.000 1.063 114 V CA 2.007 64.376 62.300 0.116 0.000 1.055 114 V CB -0.971 30.929 31.823 0.128 0.000 0.657 114 V HN 0.579 nan 8.190 nan 0.000 0.455 115 A N -0.231 122.691 122.820 0.170 0.000 1.877 115 A HA -0.110 4.204 4.320 -0.009 0.000 0.216 115 A C 2.453 180.231 177.584 0.323 0.000 1.186 115 A CA 2.096 54.283 52.037 0.250 0.000 0.620 115 A CB -0.879 18.276 19.000 0.258 0.000 0.822 115 A HN 0.573 nan 8.150 nan 0.000 0.443 116 A N 0.288 123.259 122.820 0.252 0.000 1.865 116 A HA -0.238 4.077 4.320 -0.009 0.000 0.217 116 A C 1.799 179.499 177.584 0.194 0.000 1.191 116 A CA 1.968 54.159 52.037 0.256 0.000 0.623 116 A CB -0.763 18.316 19.000 0.132 0.000 0.826 116 A HN 0.507 nan 8.150 nan 0.000 0.444 117 D N -1.138 119.350 120.400 0.147 0.000 2.144 117 D HA -0.137 4.497 4.640 -0.009 0.000 0.199 117 D C 1.674 178.065 176.300 0.152 0.000 0.984 117 D CA 1.486 55.554 54.000 0.115 0.000 0.834 117 D CB -0.453 40.396 40.800 0.081 0.000 0.955 117 D HN 0.554 nan 8.370 nan 0.000 0.465 118 F N 1.559 121.544 119.950 0.058 0.000 2.134 118 F HA -0.127 4.395 4.527 -0.009 0.000 0.299 118 F C 2.064 177.909 175.800 0.075 0.000 1.097 118 F CA 1.066 59.102 58.000 0.060 0.000 1.264 118 F CB -0.281 38.765 39.000 0.076 0.000 1.001 118 F HN -0.153 nan 8.300 nan 0.000 0.479 119 L N 0.388 121.660 121.223 0.081 0.000 1.988 119 L HA -0.138 4.197 4.340 -0.009 0.000 0.207 119 L C 2.959 179.780 176.870 -0.082 0.000 1.071 119 L CA 1.228 56.026 54.840 -0.070 0.000 0.744 119 L CB -1.381 40.777 42.059 0.165 0.000 0.893 119 L HN 0.246 nan 8.230 nan 0.000 0.433 120 A N 0.009 122.839 122.820 0.016 0.000 1.958 120 A HA -0.213 4.102 4.320 -0.009 0.000 0.221 120 A C 2.104 179.666 177.584 -0.036 0.000 1.178 120 A CA 1.831 53.872 52.037 0.007 0.000 0.642 120 A CB -0.285 18.740 19.000 0.042 0.000 0.816 120 A HN 0.317 nan 8.150 nan 0.000 0.453 121 K N -0.965 119.397 120.400 -0.064 0.000 2.353 121 K HA 0.167 4.482 4.320 -0.009 0.000 0.195 121 K C 0.212 176.743 176.600 -0.116 0.000 1.031 121 K CA 0.199 56.447 56.287 -0.066 0.000 1.079 121 K CB 0.166 32.645 32.500 -0.034 0.000 0.857 121 K HN 0.502 nan 8.250 nan 0.000 0.535 122 N N 0.285 118.849 118.700 -0.226 0.000 2.143 122 N HA 0.060 4.795 4.740 -0.009 0.000 0.229 122 N C -0.429 174.927 175.510 -0.256 0.000 1.294 122 N CA 0.146 53.031 53.050 -0.274 0.000 0.883 122 N CB 1.733 39.937 38.487 -0.471 0.000 1.148 122 N HN -0.064 nan 8.380 nan 0.000 0.511 123 T N -0.789 113.644 114.554 -0.201 0.000 2.787 123 T HA 0.159 4.503 4.350 -0.009 0.000 0.297 123 T C 0.578 175.246 174.700 -0.054 0.000 1.221 123 T CA -0.360 61.668 62.100 -0.120 0.000 1.006 123 T CB 1.546 70.317 68.868 -0.162 0.000 1.328 123 T HN -0.005 nan 8.240 nan 0.000 0.509 124 S N 0.017 115.708 115.700 -0.015 0.000 2.631 124 S HA 0.198 4.663 4.470 -0.009 0.000 0.217 124 S C 0.647 175.259 174.600 0.021 0.000 0.958 124 S CA -0.328 57.876 58.200 0.007 0.000 0.920 124 S CB -0.292 62.921 63.200 0.021 0.000 0.776 124 S HN 0.421 nan 8.310 nan 0.000 0.517 125 V N 2.704 122.632 119.914 0.023 0.000 2.637 125 V HA 0.320 4.435 4.120 -0.009 0.000 0.296 125 V C 0.398 176.502 176.094 0.017 0.000 1.046 125 V CA 0.122 62.443 62.300 0.035 0.000 1.066 125 V CB 1.057 32.907 31.823 0.046 0.000 0.968 125 V HN 0.429 nan 8.190 nan 0.000 0.483 134 W N 6.078 127.213 121.300 -0.275 0.000 2.287 134 W HA 0.648 5.302 4.660 -0.009 0.000 0.313 134 W C 0.257 176.676 176.519 -0.167 0.000 1.267 134 W CA 0.182 57.422 57.345 -0.175 0.000 1.201 134 W CB 1.694 31.036 29.460 -0.197 0.000 1.196 134 W HN 0.705 nan 8.180 nan 0.000 0.536 135 V N 0.956 120.818 119.914 -0.086 0.000 3.040 135 V HA 0.723 4.837 4.120 -0.009 0.000 0.312 135 V C 0.158 175.873 176.094 -0.631 0.000 1.115 135 V CA -1.247 60.896 62.300 -0.262 0.000 0.998 135 V CB 1.177 32.867 31.823 -0.221 0.000 1.042 135 V HN 0.538 nan 8.190 nan 0.000 0.433 136 S N 2.073 117.267 115.700 -0.843 0.000 2.608 136 S HA 0.326 4.791 4.470 -0.009 0.000 0.261 136 S C -0.003 174.351 174.600 -0.411 0.000 1.314 136 S CA -0.304 57.268 58.200 -1.046 0.000 0.992 136 S CB 0.503 63.208 63.200 -0.825 0.000 0.935 136 S HN 1.112 nan 8.310 nan 0.000 0.564 137 N N 2.169 120.734 118.700 -0.226 0.000 2.479 137 N HA 0.489 5.224 4.740 -0.009 0.000 0.261 137 N C -2.838 172.749 175.510 0.127 0.000 0.979 137 N CA -1.859 51.185 53.050 -0.010 0.000 0.930 137 N CB 1.633 40.144 38.487 0.040 0.000 1.172 137 N HN 0.465 nan 8.380 nan 0.000 0.499 138 P HA 0.410 nan 4.420 nan 0.000 0.287 138 P C -0.703 176.644 177.300 0.078 0.000 1.296 138 P CA -0.396 62.785 63.100 0.135 0.000 0.811 138 P CB 1.723 33.570 31.700 0.247 0.000 1.211 139 S N -1.830 113.911 115.700 0.068 0.000 2.776 139 S HA 0.442 4.907 4.470 -0.009 0.000 0.292 139 S C -1.865 172.846 174.600 0.185 0.000 1.187 139 S CA -0.654 57.607 58.200 0.102 0.000 0.834 139 S CB 0.052 63.369 63.200 0.195 0.000 1.199 139 S HN 0.448 nan 8.310 nan 0.000 0.514 140 W N 4.621 125.971 121.300 0.083 0.000 2.489 140 W HA 0.327 4.982 4.660 -0.008 0.000 0.327 140 W C -1.756 174.750 176.519 -0.021 0.000 1.436 140 W CA -1.779 55.531 57.345 -0.058 0.000 1.315 140 W CB 0.236 29.577 29.460 -0.198 0.000 1.373 140 W HN 0.502 nan 8.180 nan 0.000 0.557 141 P HA -0.315 nan 4.420 nan 0.000 0.217 141 P C 1.039 178.014 177.300 -0.541 0.000 1.151 141 P CA 2.039 64.960 63.100 -0.299 0.000 0.849 141 P CB 0.187 31.762 31.700 -0.210 0.000 0.787 142 N N -1.333 116.662 118.700 -1.176 0.000 2.571 142 N HA -0.110 4.624 4.740 -0.009 0.000 0.189 142 N C 1.553 176.537 175.510 -0.877 0.000 1.154 142 N CA 0.408 52.777 53.050 -1.135 0.000 0.907 142 N CB -0.684 36.867 38.487 -1.560 0.000 0.977 142 N HN 0.317 nan 8.380 nan 0.000 0.449 143 H N -0.678 118.057 119.070 -0.559 0.000 2.333 143 H HA 0.006 4.557 4.556 -0.009 0.000 0.302 143 H C 1.928 177.276 175.328 0.032 0.000 1.075 143 H CA 1.099 57.075 56.048 -0.119 0.000 1.348 143 H CB 0.225 30.073 29.762 0.143 0.000 1.393 143 H HN 0.115 nan 8.280 nan 0.000 0.509 144 K N 0.493 120.964 120.400 0.118 0.000 2.074 144 K HA -0.168 4.146 4.320 -0.009 0.000 0.209 144 K C 2.140 178.761 176.600 0.034 0.000 1.048 144 K CA 1.840 58.175 56.287 0.081 0.000 0.926 144 K CB 0.058 32.553 32.500 -0.008 0.000 0.713 144 K HN 0.158 nan 8.250 nan 0.000 0.444 145 S N 0.342 115.996 115.700 -0.077 0.000 2.371 145 S HA -0.104 4.361 4.470 -0.009 0.000 0.224 145 S C 2.013 176.535 174.600 -0.130 0.000 1.029 145 S CA 1.218 59.355 58.200 -0.105 0.000 0.978 145 S CB -0.214 62.892 63.200 -0.157 0.000 0.833 145 S HN 0.367 nan 8.310 nan 0.000 0.466 146 V N -0.549 119.223 119.914 -0.238 0.000 2.427 146 V HA -0.080 4.035 4.120 -0.009 0.000 0.248 146 V C 1.883 177.784 176.094 -0.322 0.000 1.051 146 V CA 1.462 63.575 62.300 -0.311 0.000 1.048 146 V CB -1.363 30.198 31.823 -0.438 0.000 0.666 146 V HN 0.304 nan 8.190 nan 0.000 0.456 147 F N 1.478 121.430 119.950 0.004 0.000 2.146 147 F HA 0.036 4.558 4.527 -0.009 0.000 0.298 147 F C 2.415 178.201 175.800 -0.024 0.000 1.096 147 F CA 1.588 59.585 58.000 -0.005 0.000 1.275 147 F CB -1.081 37.906 39.000 -0.023 0.000 1.008 147 F HN 0.176 nan 8.300 nan 0.000 0.480 148 N N -0.241 118.528 118.700 0.115 0.000 2.244 148 N HA -0.119 4.616 4.740 -0.009 0.000 0.183 148 N C 1.803 177.325 175.510 0.020 0.000 1.016 148 N CA 1.179 54.257 53.050 0.047 0.000 0.866 148 N CB -0.493 38.001 38.487 0.011 0.000 0.980 148 N HN 0.060 nan 8.380 nan 0.000 0.430 149 S N -0.258 115.440 115.700 -0.003 0.000 2.515 149 S HA 0.106 4.570 4.470 -0.009 0.000 0.231 149 S C 1.563 176.166 174.600 0.005 0.000 0.987 149 S CA 0.582 58.775 58.200 -0.011 0.000 0.936 149 S CB 0.091 63.271 63.200 -0.033 0.000 0.766 149 S HN 0.456 nan 8.310 nan 0.000 0.528 150 A N 0.330 123.166 122.820 0.027 0.000 2.308 150 A HA 0.556 4.870 4.320 -0.009 0.000 0.217 150 A C 1.313 178.924 177.584 0.044 0.000 1.216 150 A CA 0.414 52.477 52.037 0.043 0.000 0.864 150 A CB -0.333 18.713 19.000 0.077 0.000 0.902 150 A HN 0.767 nan 8.150 nan 0.000 0.499 151 G N -0.876 107.947 108.800 0.038 0.000 2.303 151 G HA2 -0.093 3.861 3.960 -0.009 0.000 0.260 151 G HA3 -0.093 3.861 3.960 -0.009 0.000 0.260 151 G C -0.412 174.505 174.900 0.027 0.000 1.106 151 G CA 0.306 45.421 45.100 0.025 0.000 0.900 151 G HN 0.354 nan 8.290 nan 0.000 0.495 155 V N 2.942 122.727 119.914 -0.215 0.000 2.435 155 V HA 0.737 4.851 4.120 -0.009 0.000 0.290 155 V C -0.716 175.145 176.094 -0.390 0.000 1.030 155 V CA -0.488 61.625 62.300 -0.311 0.000 0.881 155 V CB 1.403 33.120 31.823 -0.177 0.000 0.983 155 V HN 0.522 nan 8.190 nan 0.000 0.445 156 R N 3.823 123.930 120.500 -0.654 0.000 2.732 156 R HA 0.601 4.936 4.340 -0.009 0.000 0.278 156 R C -0.852 175.144 176.300 -0.506 0.000 0.976 156 R CA -0.547 55.058 56.100 -0.826 0.000 0.963 156 R CB 2.255 31.435 30.300 -1.867 0.000 1.150 156 R HN 0.871 nan 8.270 nan 0.000 0.478 157 E N 1.702 121.794 120.200 -0.180 0.000 2.151 157 E HA 0.236 4.581 4.350 -0.009 0.000 0.275 157 E C -0.944 175.846 176.600 0.316 0.000 0.936 157 E CA -0.557 55.857 56.400 0.022 0.000 0.777 157 E CB 1.311 30.995 29.700 -0.027 0.000 1.108 157 E HN 0.394 nan 8.360 nan 0.000 0.401 158 Y N 0.959 121.410 120.300 0.252 0.000 2.432 158 Y HA 0.756 5.300 4.550 -0.009 0.000 0.322 158 Y C 0.130 176.114 175.900 0.139 0.000 1.246 158 Y CA -1.500 56.705 58.100 0.176 0.000 1.268 158 Y CB 0.539 39.035 38.460 0.060 0.000 1.276 158 Y HN 0.429 nan 8.280 nan 0.000 0.499 159 A N 0.917 123.937 122.820 0.334 0.000 2.313 159 A HA 0.457 4.772 4.320 -0.009 0.000 0.261 159 A C -0.673 177.154 177.584 0.405 0.000 1.090 159 A CA 0.127 52.317 52.037 0.254 0.000 0.807 159 A CB 0.113 19.209 19.000 0.160 0.000 1.055 159 A HN 1.056 nan 8.150 nan 0.000 0.492 160 Y N -1.287 119.090 120.300 0.129 0.000 3.032 160 Y HA 0.190 4.734 4.550 -0.010 0.000 0.232 160 Y C -0.496 175.480 175.900 0.126 0.000 1.107 160 Y CA 0.179 58.356 58.100 0.128 0.000 1.355 160 Y CB 0.103 38.588 38.460 0.042 0.000 1.413 160 Y HN 0.707 nan 8.280 nan 0.000 0.447 161 Y N 2.387 122.783 120.300 0.160 0.000 2.420 161 Y HA 0.532 5.077 4.550 -0.009 0.000 0.334 161 Y C -1.026 174.894 175.900 0.033 0.000 1.094 161 Y CA -1.303 56.843 58.100 0.076 0.000 1.126 161 Y CB 1.255 39.850 38.460 0.225 0.000 1.217 161 Y HN 0.090 nan 8.280 nan 0.000 0.462 162 D N 4.381 124.281 120.400 -0.834 0.000 2.443 162 D HA 0.324 4.959 4.640 -0.009 0.000 0.221 162 D C 0.463 176.070 176.300 -1.154 0.000 1.097 162 D CA 0.171 53.729 54.000 -0.736 0.000 0.865 162 D CB 1.405 41.951 40.800 -0.423 0.000 1.034 162 D HN 0.821 nan 8.370 nan 0.000 0.511 163 A N 4.015 126.312 122.820 -0.871 0.000 2.070 163 A HA -0.140 4.175 4.320 -0.009 0.000 0.220 163 A C 1.792 179.050 177.584 -0.542 0.000 1.159 163 A CA 1.134 52.844 52.037 -0.546 0.000 0.656 163 A CB -0.139 18.758 19.000 -0.172 0.000 0.800 163 A HN 0.652 nan 8.150 nan 0.000 0.453 164 E N -0.281 119.617 120.200 -0.503 0.000 2.028 164 E HA -0.079 4.265 4.350 -0.009 0.000 0.190 164 E C 1.168 177.390 176.600 -0.629 0.000 0.984 164 E CA 1.005 57.137 56.400 -0.446 0.000 0.800 164 E CB -0.151 29.383 29.700 -0.277 0.000 0.758 164 E HN 0.583 nan 8.360 nan 0.000 0.448 165 N N 0.081 118.444 118.700 -0.562 0.000 2.280 165 N HA -0.001 4.733 4.740 -0.009 0.000 0.192 165 N C -0.822 174.478 175.510 -0.349 0.000 1.109 165 N CA 0.128 52.929 53.050 -0.414 0.000 0.855 165 N CB 0.379 38.728 38.487 -0.229 0.000 0.974 165 N HN 0.220 nan 8.380 nan 0.000 0.482 166 H N 0.157 119.051 119.070 -0.293 0.000 2.591 166 H HA -0.160 4.391 4.556 -0.009 0.000 0.325 166 H C -0.052 175.285 175.328 0.014 0.000 1.096 166 H CA 0.796 56.742 56.048 -0.171 0.000 1.108 166 H CB -1.738 27.573 29.762 -0.752 0.000 1.590 166 H HN 0.295 nan 8.280 nan 0.000 0.399 167 T N -2.338 112.249 114.554 0.055 0.000 2.665 167 T HA 0.399 4.743 4.350 -0.009 0.000 0.303 167 T C -0.531 174.154 174.700 -0.025 0.000 1.334 167 T CA -1.277 60.848 62.100 0.041 0.000 1.011 167 T CB 1.728 70.574 68.868 -0.037 0.000 1.573 167 T HN 0.217 nan 8.240 nan 0.000 0.492 168 L N 2.961 124.102 121.223 -0.137 0.000 2.295 168 L HA 0.347 4.682 4.340 -0.009 0.000 0.288 168 L C -0.610 176.144 176.870 -0.193 0.000 1.079 168 L CA -0.282 54.355 54.840 -0.339 0.000 0.830 168 L CB -0.011 41.788 42.059 -0.435 0.000 1.200 168 L HN 0.869 nan 8.230 nan 0.000 0.438 169 D N 3.765 124.084 120.400 -0.134 0.000 2.373 169 D HA -0.027 4.608 4.640 -0.009 0.000 0.227 169 D C 0.638 176.961 176.300 0.038 0.000 1.091 169 D CA -0.516 53.460 54.000 -0.039 0.000 0.840 169 D CB 1.364 42.126 40.800 -0.063 0.000 1.060 169 D HN 0.376 nan 8.370 nan 0.000 0.502 170 F N 2.888 122.765 119.950 -0.121 0.000 2.146 170 F HA -0.143 4.379 4.527 -0.008 0.000 0.298 170 F C 1.591 177.363 175.800 -0.046 0.000 1.096 170 F CA 1.054 58.998 58.000 -0.094 0.000 1.275 170 F CB 0.006 38.952 39.000 -0.090 0.000 1.008 170 F HN 0.351 nan 8.300 nan 0.000 0.480 171 D N 0.275 120.693 120.400 0.030 0.000 2.088 171 D HA -0.220 4.415 4.640 -0.009 0.000 0.191 171 D C 2.311 178.566 176.300 -0.075 0.000 0.992 171 D CA 1.814 55.780 54.000 -0.056 0.000 0.831 171 D CB -0.693 40.101 40.800 -0.010 0.000 0.973 171 D HN 0.331 nan 8.370 nan 0.000 0.447 172 A N 0.978 123.780 122.820 -0.031 0.000 2.019 172 A HA -0.139 4.175 4.320 -0.009 0.000 0.219 172 A C 2.167 179.753 177.584 0.004 0.000 1.164 172 A CA 0.989 53.019 52.037 -0.013 0.000 0.644 172 A CB -0.504 18.500 19.000 0.007 0.000 0.805 172 A HN 0.275 nan 8.150 nan 0.000 0.449 173 L N -0.869 120.355 121.223 0.002 0.000 2.072 173 L HA 0.057 4.391 4.340 -0.009 0.000 0.205 173 L C 2.023 178.826 176.870 -0.111 0.000 1.079 173 L CA 1.876 56.748 54.840 0.054 0.000 0.752 173 L CB -0.538 41.602 42.059 0.135 0.000 0.906 173 L HN 0.321 nan 8.230 nan 0.000 0.436 174 I N -0.320 120.110 120.570 -0.234 0.000 2.617 174 I HA -0.155 4.010 4.170 -0.009 0.000 0.256 174 I C 1.831 177.863 176.117 -0.142 0.000 1.167 174 I CA 0.631 61.780 61.300 -0.252 0.000 1.469 174 I CB -0.197 37.544 38.000 -0.432 0.000 1.098 174 I HN 0.383 nan 8.210 nan 0.000 0.436 175 N N 0.329 118.962 118.700 -0.112 0.000 2.216 175 N HA -0.132 4.602 4.740 -0.009 0.000 0.183 175 N C 2.007 177.473 175.510 -0.073 0.000 1.017 175 N CA 1.686 54.693 53.050 -0.073 0.000 0.861 175 N CB -0.348 38.110 38.487 -0.049 0.000 0.986 175 N HN 0.390 nan 8.380 nan 0.000 0.428 176 S N 0.444 116.104 115.700 -0.067 0.000 2.428 176 S HA 0.057 4.522 4.470 -0.009 0.000 0.230 176 S C 1.700 176.141 174.600 -0.265 0.000 1.014 176 S CA 0.363 58.520 58.200 -0.071 0.000 0.957 176 S CB -0.376 62.855 63.200 0.052 0.000 0.784 176 S HN 0.204 nan 8.310 nan 0.000 0.499 177 L N 1.584 122.621 121.223 -0.310 0.000 2.645 177 L HA 0.244 4.579 4.340 -0.009 0.000 0.234 177 L C 0.545 177.305 176.870 -0.183 0.000 1.165 177 L CA -0.104 54.424 54.840 -0.519 0.000 0.944 177 L CB -0.524 41.176 42.059 -0.597 0.000 1.149 177 L HN 0.355 nan 8.230 nan 0.000 0.446 178 N N 0.287 118.911 118.700 -0.127 0.000 2.495 178 N HA 0.074 4.808 4.740 -0.009 0.000 0.280 178 N C 0.666 176.140 175.510 -0.060 0.000 1.168 178 N CA -0.079 52.955 53.050 -0.027 0.000 0.978 178 N CB 1.792 40.261 38.487 -0.029 0.000 1.191 178 N HN 0.046 nan 8.380 nan 0.000 0.497 179 E N 1.682 121.885 120.200 0.005 0.000 3.414 179 E HA -0.381 3.964 4.350 -0.009 0.000 0.386 179 E C -0.347 176.285 176.600 0.053 0.000 1.447 179 E CA 2.351 58.769 56.400 0.029 0.000 1.430 179 E CB -1.490 28.229 29.700 0.032 0.000 1.533 179 E HN 0.945 nan 8.360 nan 0.000 0.423 180 A N 1.450 124.242 122.820 -0.047 0.000 2.154 180 A HA -0.269 4.045 4.320 -0.009 0.000 0.274 180 A C 0.308 178.012 177.584 0.199 0.000 1.373 180 A CA 1.715 53.668 52.037 -0.140 0.000 0.751 180 A CB -1.810 16.656 19.000 -0.890 0.000 1.149 180 A HN 0.500 nan 8.150 nan 0.000 0.337 181 Q N -0.679 119.252 119.800 0.218 0.000 2.475 181 Q HA 0.112 4.446 4.340 -0.009 0.000 0.375 181 Q C 0.798 176.946 176.000 0.246 0.000 1.282 181 Q CA 0.826 56.748 55.803 0.199 0.000 1.078 181 Q CB -0.059 28.779 28.738 0.166 0.000 1.227 181 Q HN 1.756 nan 8.270 nan 0.000 0.444 182 A N 1.136 124.048 122.820 0.154 0.000 2.511 182 A HA 0.403 4.718 4.320 -0.009 0.000 0.242 182 A C 1.343 179.024 177.584 0.163 0.000 1.069 182 A CA 0.602 52.721 52.037 0.137 0.000 0.763 182 A CB -0.354 18.679 19.000 0.056 0.000 1.001 182 A HN 1.279 nan 8.150 nan 0.000 0.498 183 G N 1.850 110.766 108.800 0.194 0.000 2.159 183 G HA2 -0.188 3.767 3.960 -0.009 0.000 0.256 183 G HA3 -0.188 3.767 3.960 -0.009 0.000 0.256 183 G C -0.114 174.900 174.900 0.190 0.000 0.977 183 G CA 0.350 45.554 45.100 0.173 0.000 0.652 183 G HN 0.850 nan 8.290 nan 0.000 0.531 184 D N -0.157 120.397 120.400 0.257 0.000 2.341 184 D HA 0.475 5.109 4.640 -0.009 0.000 0.245 184 D C 0.585 177.015 176.300 0.216 0.000 1.106 184 D CA -0.179 53.969 54.000 0.247 0.000 0.905 184 D CB 1.751 42.773 40.800 0.370 0.000 1.202 184 D HN 0.065 nan 8.370 nan 0.000 0.426 185 V N 2.676 122.662 119.914 0.121 0.000 2.461 185 V HA 0.177 4.291 4.120 -0.009 0.000 0.275 185 V C 0.109 176.190 176.094 -0.021 0.000 1.047 185 V CA -0.456 61.878 62.300 0.058 0.000 0.955 185 V CB 1.551 33.364 31.823 -0.017 0.000 0.988 185 V HN 0.224 nan 8.190 nan 0.000 0.471 186 V N 6.910 126.771 119.914 -0.088 0.000 2.398 186 V HA 0.398 4.512 4.120 -0.009 0.000 0.286 186 V C -0.043 175.775 176.094 -0.460 0.000 1.026 186 V CA -0.566 61.539 62.300 -0.325 0.000 0.868 186 V CB 1.714 33.165 31.823 -0.621 0.000 0.982 186 V HN 0.660 nan 8.190 nan 0.000 0.443 187 L N 5.524 126.494 121.223 -0.421 0.000 2.265 187 L HA 0.529 4.863 4.340 -0.009 0.000 0.288 187 L C -1.171 175.408 176.870 -0.485 0.000 1.058 187 L CA -0.125 54.482 54.840 -0.389 0.000 0.809 187 L CB 0.470 42.359 42.059 -0.282 0.000 1.179 187 L HN 0.490 nan 8.230 nan 0.000 0.429 188 F N 2.458 122.279 119.950 -0.215 0.000 2.436 188 F HA 0.324 4.846 4.527 -0.009 0.000 0.340 188 F C 0.156 175.972 175.800 0.027 0.000 1.113 188 F CA -0.717 57.206 58.000 -0.129 0.000 1.022 188 F CB 0.957 39.598 39.000 -0.598 0.000 1.128 188 F HN 0.387 nan 8.300 nan 0.000 0.466 189 H N 1.725 120.966 119.070 0.285 0.000 2.878 189 H HA 0.219 4.770 4.556 -0.009 0.000 0.290 189 H C 1.294 176.797 175.328 0.292 0.000 1.065 189 H CA -0.013 56.177 56.048 0.236 0.000 1.477 189 H CB 0.939 30.844 29.762 0.239 0.000 1.484 189 H HN 0.829 nan 8.280 nan 0.000 0.504 190 G N 2.327 111.141 108.800 0.024 0.000 2.450 190 G HA2 -0.126 3.829 3.960 -0.009 0.000 0.220 190 G HA3 -0.126 3.829 3.960 -0.009 0.000 0.220 190 G C 0.204 175.038 174.900 -0.110 0.000 1.130 190 G CA 1.025 45.824 45.100 -0.502 0.000 0.760 190 G HN 0.805 nan 8.290 nan 0.000 0.557 191 C N -4.969 114.407 119.300 0.128 0.000 3.303 191 C HA 0.504 4.958 4.460 -0.009 0.000 0.340 191 C C 0.302 175.488 174.990 0.326 0.000 1.274 191 C CA -0.986 58.221 59.018 0.315 0.000 1.234 191 C CB 0.652 28.590 27.740 0.330 0.000 1.532 191 C HN 0.885 nan 8.230 nan 0.000 0.483 192 C N 2.346 121.805 119.300 0.264 0.000 4.067 192 C HA -0.130 4.324 4.460 -0.009 0.000 0.305 192 C C 0.518 175.612 174.990 0.174 0.000 1.305 192 C CA 1.094 60.191 59.018 0.131 0.000 2.111 192 C CB -3.333 24.367 27.740 -0.066 0.000 1.339 192 C HN 1.331 nan 8.230 nan 0.000 0.668 193 H N 1.926 121.092 119.070 0.160 0.000 3.237 193 H HA 0.029 4.579 4.556 -0.010 0.000 0.270 193 H C 0.555 175.891 175.328 0.013 0.000 0.900 193 H CA 1.230 57.307 56.048 0.050 0.000 1.415 193 H CB 0.421 30.146 29.762 -0.062 0.000 1.484 193 H HN 0.710 nan 8.280 nan 0.000 0.540 194 N N 7.492 126.053 118.700 -0.232 0.000 2.422 194 N HA 0.097 4.831 4.740 -0.009 0.000 0.264 194 N C -2.008 173.208 175.510 -0.489 0.000 1.063 194 N CA -2.237 50.667 53.050 -0.242 0.000 0.959 194 N CB 1.306 39.752 38.487 -0.068 0.000 1.087 194 N HN 0.397 nan 8.380 nan 0.000 0.483 195 P HA 0.099 nan 4.420 nan 0.000 0.267 195 P C 0.566 177.551 177.300 -0.525 0.000 1.289 195 P CA 0.382 63.179 63.100 -0.506 0.000 0.866 195 P CB 0.265 31.585 31.700 -0.633 0.000 1.309 196 T N -5.008 109.427 114.554 -0.198 0.000 3.054 196 T HA 0.231 4.575 4.350 -0.009 0.000 0.259 196 T C 1.735 176.437 174.700 0.003 0.000 1.092 196 T CA 0.979 62.927 62.100 -0.252 0.000 1.121 196 T CB -1.117 67.664 68.868 -0.145 0.000 0.912 196 T HN 0.147 nan 8.240 nan 0.000 0.489 197 G N 1.631 110.501 108.800 0.117 0.000 2.196 197 G HA2 -0.251 3.704 3.960 -0.009 0.000 0.268 197 G HA3 -0.251 3.704 3.960 -0.009 0.000 0.268 197 G C 0.075 175.079 174.900 0.174 0.000 0.975 197 G CA 0.434 45.616 45.100 0.136 0.000 0.648 197 G HN 0.695 nan 8.290 nan 0.000 0.538 198 I N 1.337 122.020 120.570 0.190 0.000 2.395 198 I HA 0.418 4.582 4.170 -0.009 0.000 0.289 198 I C -0.507 175.724 176.117 0.190 0.000 1.023 198 I CA -0.525 60.870 61.300 0.158 0.000 1.350 198 I CB 1.069 39.142 38.000 0.121 0.000 1.409 198 I HN -0.087 nan 8.210 nan 0.000 0.507 199 D N 6.992 127.475 120.400 0.138 0.000 2.575 199 D HA 0.421 5.056 4.640 -0.009 0.000 0.236 199 D C -2.430 173.847 176.300 -0.039 0.000 1.075 199 D CA -1.419 52.679 54.000 0.163 0.000 0.860 199 D CB 1.710 42.665 40.800 0.258 0.000 1.475 199 D HN 0.159 nan 8.370 nan 0.000 0.474 200 P HA 0.090 nan 4.420 nan 0.000 0.267 200 P C 0.156 177.233 177.300 -0.370 0.000 1.200 200 P CA -0.173 62.587 63.100 -0.567 0.000 0.772 200 P CB 0.304 31.288 31.700 -1.194 0.000 0.855 201 T N -0.148 114.231 114.554 -0.292 0.000 2.726 201 T HA 0.056 4.401 4.350 -0.009 0.000 0.294 201 T C 1.113 175.822 174.700 0.015 0.000 1.013 201 T CA -0.723 61.319 62.100 -0.096 0.000 0.996 201 T CB 0.258 69.057 68.868 -0.114 0.000 1.016 201 T HN 0.266 nan 8.240 nan 0.000 0.529 202 L N -0.058 121.250 121.223 0.141 0.000 2.465 202 L HA 0.036 4.371 4.340 -0.009 0.000 0.224 202 L C 2.096 179.052 176.870 0.143 0.000 1.145 202 L CA 1.583 56.565 54.840 0.236 0.000 0.834 202 L CB -0.951 41.217 42.059 0.183 0.000 0.944 202 L HN 0.826 nan 8.230 nan 0.000 0.451 203 E N -0.625 119.597 120.200 0.037 0.000 2.060 203 E HA -0.186 4.159 4.350 -0.009 0.000 0.189 203 E C 2.012 178.606 176.600 -0.010 0.000 0.974 203 E CA 0.733 57.141 56.400 0.014 0.000 0.808 203 E CB 0.095 29.779 29.700 -0.026 0.000 0.768 203 E HN 0.602 nan 8.360 nan 0.000 0.453 204 Q N -0.309 119.385 119.800 -0.176 0.000 2.135 204 Q HA -0.188 4.146 4.340 -0.009 0.000 0.204 204 Q C 1.819 177.822 176.000 0.005 0.000 0.981 204 Q CA 1.424 57.026 55.803 -0.335 0.000 0.856 204 Q CB -0.174 28.043 28.738 -0.868 0.000 0.902 204 Q HN 0.406 nan 8.270 nan 0.000 0.425 205 W N 1.092 122.450 121.300 0.097 0.000 2.381 205 W HA -0.155 4.499 4.660 -0.011 0.000 0.301 205 W C 2.357 178.969 176.519 0.155 0.000 1.205 205 W CA 0.660 58.130 57.345 0.208 0.000 1.285 205 W CB 0.081 29.677 29.460 0.227 0.000 1.133 205 W HN 0.208 nan 8.180 nan 0.000 0.521 206 Q N -0.596 119.392 119.800 0.314 0.000 2.170 206 Q HA -0.170 4.165 4.340 -0.009 0.000 0.203 206 Q C 2.013 178.073 176.000 0.099 0.000 0.976 206 Q CA 2.126 58.024 55.803 0.158 0.000 0.858 206 Q CB -0.330 28.480 28.738 0.121 0.000 0.907 206 Q HN 0.189 nan 8.270 nan 0.000 0.433 207 T N 0.806 115.456 114.554 0.161 0.000 2.668 207 T HA -0.090 4.254 4.350 -0.009 0.000 0.262 207 T C 1.747 176.528 174.700 0.135 0.000 1.045 207 T CA 0.870 63.072 62.100 0.170 0.000 1.152 207 T CB -0.254 68.815 68.868 0.335 0.000 0.864 207 T HN 0.198 nan 8.240 nan 0.000 0.419 208 L N 0.863 122.225 121.223 0.231 0.000 2.189 208 L HA -0.153 4.181 4.340 -0.009 0.000 0.214 208 L C 2.932 179.728 176.870 -0.125 0.000 1.097 208 L CA 1.118 56.092 54.840 0.223 0.000 0.764 208 L CB -0.645 41.654 42.059 0.401 0.000 0.900 208 L HN 0.266 nan 8.230 nan 0.000 0.436 209 A N -0.750 121.785 122.820 -0.475 0.000 1.897 209 A HA -0.224 4.091 4.320 -0.009 0.000 0.215 209 A C 2.224 179.660 177.584 -0.247 0.000 1.181 209 A CA 1.382 52.919 52.037 -0.834 0.000 0.620 209 A CB -0.334 18.317 19.000 -0.581 0.000 0.821 209 A HN 0.390 nan 8.150 nan 0.000 0.443 210 Q N -1.031 118.689 119.800 -0.133 0.000 1.990 210 Q HA -0.107 4.227 4.340 -0.009 0.000 0.200 210 Q C 2.039 177.968 176.000 -0.118 0.000 0.980 210 Q CA 1.610 57.359 55.803 -0.090 0.000 0.832 210 Q CB -0.284 28.426 28.738 -0.047 0.000 0.897 210 Q HN 0.548 nan 8.270 nan 0.000 0.427 211 L N 0.018 121.181 121.223 -0.100 0.000 2.127 211 L HA -0.181 4.154 4.340 -0.009 0.000 0.211 211 L C 2.251 178.908 176.870 -0.356 0.000 1.089 211 L CA 1.756 56.489 54.840 -0.178 0.000 0.757 211 L CB -0.606 41.408 42.059 -0.076 0.000 0.899 211 L HN 0.147 nan 8.230 nan 0.000 0.434 212 S N -1.327 114.299 115.700 -0.122 0.000 2.382 212 S HA -0.138 4.327 4.470 -0.009 0.000 0.228 212 S C 1.876 176.393 174.600 -0.138 0.000 1.027 212 S CA 1.499 59.717 58.200 0.030 0.000 0.991 212 S CB -0.375 63.100 63.200 0.459 0.000 0.823 212 S HN 0.488 nan 8.310 nan 0.000 0.469 213 V N -0.772 119.010 119.914 -0.219 0.000 3.052 213 V HA 0.154 4.269 4.120 -0.009 0.000 0.254 213 V C 2.173 178.111 176.094 -0.260 0.000 1.100 213 V CA 1.301 63.416 62.300 -0.308 0.000 1.112 213 V CB -0.706 30.908 31.823 -0.349 0.000 0.738 213 V HN 0.405 nan 8.190 nan 0.000 0.469 214 E N 1.355 121.393 120.200 -0.269 0.000 2.031 214 E HA -0.273 4.071 4.350 -0.009 0.000 0.193 214 E C 2.085 178.503 176.600 -0.303 0.000 0.994 214 E CA 1.650 57.904 56.400 -0.244 0.000 0.800 214 E CB 0.015 29.580 29.700 -0.224 0.000 0.752 214 E HN 0.522 nan 8.360 nan 0.000 0.447 215 K N -0.800 119.298 120.400 -0.504 0.000 2.288 215 K HA -0.003 4.311 4.320 -0.009 0.000 0.201 215 K C 0.958 177.255 176.600 -0.505 0.000 1.048 215 K CA 0.882 56.779 56.287 -0.651 0.000 0.956 215 K CB -0.027 31.644 32.500 -1.382 0.000 0.746 215 K HN 0.366 nan 8.250 nan 0.000 0.461 216 G N -0.215 108.358 108.800 -0.378 0.000 2.149 216 G HA2 -0.174 3.780 3.960 -0.009 0.000 0.235 216 G HA3 -0.174 3.780 3.960 -0.009 0.000 0.235 216 G C -0.481 174.449 174.900 0.049 0.000 1.018 216 G CA -0.176 44.844 45.100 -0.133 0.000 0.728 216 G HN 0.051 nan 8.290 nan 0.000 0.508 217 W N -0.983 120.386 121.300 0.115 0.000 2.215 217 W HA 0.676 5.331 4.660 -0.010 0.000 0.342 217 W C 0.340 176.996 176.519 0.228 0.000 1.237 217 W CA -1.443 55.994 57.345 0.153 0.000 1.283 217 W CB 0.555 30.110 29.460 0.158 0.000 1.131 217 W HN 0.186 nan 8.180 nan 0.000 0.606 218 L N 6.038 127.520 121.223 0.432 0.000 2.277 218 L HA 0.419 4.754 4.340 -0.009 0.000 0.284 218 L C -2.037 175.026 176.870 0.321 0.000 1.028 218 L CA -2.066 52.988 54.840 0.357 0.000 0.835 218 L CB 0.788 43.006 42.059 0.264 0.000 1.215 218 L HN -0.016 nan 8.230 nan 0.000 0.425 219 P HA 0.162 nan 4.420 nan 0.000 0.280 219 P C -1.230 176.171 177.300 0.169 0.000 1.244 219 P CA -0.335 62.934 63.100 0.282 0.000 0.784 219 P CB 1.596 33.543 31.700 0.411 0.000 0.913 220 L N 4.472 125.710 121.223 0.025 0.000 2.377 220 L HA 0.441 4.776 4.340 -0.009 0.000 0.270 220 L C -0.944 175.932 176.870 0.010 0.000 0.991 220 L CA -0.999 53.897 54.840 0.094 0.000 0.851 220 L CB 0.537 42.650 42.059 0.090 0.000 1.218 220 L HN 0.178 nan 8.230 nan 0.000 0.420 221 F N 2.956 122.962 119.950 0.093 0.000 2.445 221 F HA 0.193 4.715 4.527 -0.009 0.000 0.359 221 F C 0.618 176.444 175.800 0.042 0.000 1.101 221 F CA 0.001 58.020 58.000 0.032 0.000 1.177 221 F CB 0.769 39.734 39.000 -0.059 0.000 1.110 221 F HN 0.417 nan 8.300 nan 0.000 0.522 222 D N 4.099 124.587 120.400 0.147 0.000 2.359 222 D HA 0.150 4.785 4.640 -0.009 0.000 0.230 222 D C -1.166 175.165 176.300 0.051 0.000 1.118 222 D CA -0.206 53.852 54.000 0.097 0.000 0.844 222 D CB 0.299 41.110 40.800 0.018 0.000 1.059 222 D HN 0.182 nan 8.370 nan 0.000 0.493 223 F N 3.154 123.119 119.950 0.026 0.000 2.371 223 F HA 0.431 4.953 4.527 -0.010 0.000 0.343 223 F C 0.886 176.609 175.800 -0.128 0.000 1.150 223 F CA -0.905 57.089 58.000 -0.010 0.000 1.220 223 F CB 0.807 39.772 39.000 -0.057 0.000 1.475 223 F HN 0.507 nan 8.300 nan 0.000 0.521 224 A N 1.964 124.794 122.820 0.017 0.000 2.195 224 A HA 0.079 4.393 4.320 -0.009 0.000 0.210 224 A C 0.168 177.490 177.584 -0.436 0.000 1.165 224 A CA 0.662 52.483 52.037 -0.360 0.000 0.806 224 A CB -0.306 18.207 19.000 -0.812 0.000 0.847 224 A HN 0.526 nan 8.150 nan 0.000 0.482 225 Y N -0.312 120.049 120.300 0.100 0.000 2.666 225 Y HA 0.296 4.841 4.550 -0.009 0.000 0.264 225 Y C 0.447 176.513 175.900 0.278 0.000 1.054 225 Y CA -0.860 57.269 58.100 0.048 0.000 1.121 225 Y CB -0.113 38.251 38.460 -0.161 0.000 1.190 225 Y HN 0.311 nan 8.280 nan 0.000 0.587 226 Q N 1.100 121.113 119.800 0.354 0.000 2.239 226 Q HA 0.309 4.643 4.340 -0.009 0.000 0.286 226 Q C 1.101 177.271 176.000 0.284 0.000 1.102 226 Q CA 1.580 57.535 55.803 0.254 0.000 0.936 226 Q CB 0.198 28.877 28.738 -0.098 0.000 1.127 226 Q HN 0.855 nan 8.270 nan 0.000 0.380 227 G N 3.372 112.311 108.800 0.233 0.000 2.211 227 G HA2 -0.240 3.715 3.960 -0.009 0.000 0.201 227 G HA3 -0.240 3.715 3.960 -0.009 0.000 0.201 227 G C 0.091 175.010 174.900 0.033 0.000 0.997 227 G CA -0.067 45.082 45.100 0.081 0.000 0.652 227 G HN 0.644 nan 8.290 nan 0.000 0.500 228 F N 1.432 121.416 119.950 0.057 0.000 2.727 228 F HA 0.620 5.143 4.527 -0.006 0.000 0.302 228 F C 2.287 178.092 175.800 0.009 0.000 1.097 228 F CA 1.142 59.150 58.000 0.014 0.000 1.330 228 F CB 0.374 39.386 39.000 0.019 0.000 1.084 228 F HN 0.367 nan 8.300 nan 0.000 0.578 229 A N 0.434 123.376 122.820 0.203 0.000 2.054 229 A HA 0.155 4.470 4.320 -0.009 0.000 0.221 229 A C 2.030 179.665 177.584 0.086 0.000 1.587 229 A CA 0.773 52.899 52.037 0.148 0.000 0.664 229 A CB -0.157 18.949 19.000 0.177 0.000 1.248 229 A HN 0.244 nan 8.150 nan 0.000 0.527 230 R N -1.535 119.011 120.500 0.075 0.000 2.517 230 R HA 0.405 4.740 4.340 -0.009 0.000 0.265 230 R C 0.389 176.691 176.300 0.003 0.000 0.921 230 R CA 0.948 57.070 56.100 0.037 0.000 1.054 230 R CB 0.903 31.239 30.300 0.061 0.000 1.340 230 R HN 0.912 nan 8.270 nan 0.000 0.551 234 E N 0.151 120.346 120.200 -0.009 0.000 2.166 234 E HA 0.015 4.360 4.350 -0.009 0.000 0.192 234 E C 1.342 177.956 176.600 0.022 0.000 0.967 234 E CA 0.880 57.279 56.400 -0.003 0.000 0.840 234 E CB 0.377 30.075 29.700 -0.004 0.000 0.795 234 E HN 0.475 nan 8.360 nan 0.000 0.470 235 E N 1.332 121.552 120.200 0.034 0.000 2.153 235 E HA -0.154 4.191 4.350 -0.009 0.000 0.194 235 E C 1.277 177.935 176.600 0.097 0.000 0.988 235 E CA 1.168 57.604 56.400 0.059 0.000 0.811 235 E CB 0.006 29.739 29.700 0.054 0.000 0.746 235 E HN 0.127 nan 8.360 nan 0.000 0.466 236 D N -0.269 120.202 120.400 0.118 0.000 2.348 236 D HA -0.034 4.601 4.640 -0.009 0.000 0.216 236 D C 1.078 177.534 176.300 0.259 0.000 0.970 236 D CA 0.874 54.998 54.000 0.205 0.000 0.889 236 D CB 0.089 41.034 40.800 0.241 0.000 0.912 236 D HN 0.198 nan 8.370 nan 0.000 0.524 237 A N 0.194 123.100 122.820 0.143 0.000 2.348 237 A HA 0.093 4.408 4.320 -0.009 0.000 0.224 237 A C 1.614 179.190 177.584 -0.014 0.000 1.227 237 A CA -0.138 51.971 52.037 0.120 0.000 0.885 237 A CB -0.053 18.930 19.000 -0.027 0.000 0.933 237 A HN 0.051 nan 8.150 nan 0.000 0.506 238 E N 0.272 120.469 120.200 -0.004 0.000 2.118 238 E HA -0.156 4.189 4.350 -0.009 0.000 0.195 238 E C 2.003 178.536 176.600 -0.111 0.000 0.992 238 E CA 1.148 57.541 56.400 -0.012 0.000 0.804 238 E CB -0.295 29.437 29.700 0.053 0.000 0.741 238 E HN 0.556 nan 8.360 nan 0.000 0.458 239 G N 1.783 110.372 108.800 -0.351 0.000 2.511 239 G HA2 -0.287 3.667 3.960 -0.009 0.000 0.216 239 G HA3 -0.287 3.667 3.960 -0.009 0.000 0.216 239 G C 1.572 176.042 174.900 -0.717 0.000 1.218 239 G CA 0.915 45.438 45.100 -0.963 0.000 0.788 239 G HN 0.224 nan 8.290 nan 0.000 0.560 240 L N 0.486 121.181 121.223 -0.881 0.000 2.043 240 L HA -0.031 4.304 4.340 -0.009 0.000 0.212 240 L C 2.801 179.473 176.870 -0.330 0.000 1.075 240 L CA 2.038 56.247 54.840 -1.051 0.000 0.752 240 L CB -0.426 41.190 42.059 -0.737 0.000 0.891 240 L HN 0.135 nan 8.230 nan 0.000 0.432 241 R N -0.601 119.818 120.500 -0.135 0.000 2.148 241 R HA 0.002 4.336 4.340 -0.009 0.000 0.227 241 R C 2.258 178.590 176.300 0.053 0.000 1.103 241 R CA 1.089 57.202 56.100 0.022 0.000 0.983 241 R CB -0.485 29.837 30.300 0.037 0.000 0.874 241 R HN 0.591 nan 8.270 nan 0.000 0.451 242 A N -0.192 122.671 122.820 0.072 0.000 1.897 242 A HA -0.078 4.236 4.320 -0.009 0.000 0.215 242 A C 1.714 179.412 177.584 0.189 0.000 1.181 242 A CA 0.895 53.011 52.037 0.132 0.000 0.620 242 A CB -0.444 18.663 19.000 0.180 0.000 0.821 242 A HN 0.196 nan 8.150 nan 0.000 0.443 243 F N 0.387 120.352 119.950 0.025 0.000 2.134 243 F HA -0.065 4.456 4.527 -0.010 0.000 0.299 243 F C 2.747 178.577 175.800 0.050 0.000 1.097 243 F CA 0.972 59.003 58.000 0.051 0.000 1.264 243 F CB -0.529 38.517 39.000 0.077 0.000 1.001 243 F HN 0.244 nan 8.300 nan 0.000 0.479 244 A N -0.356 122.586 122.820 0.202 0.000 2.121 244 A HA 0.033 4.347 4.320 -0.009 0.000 0.218 244 A C 2.329 179.948 177.584 0.057 0.000 1.154 244 A CA 1.367 53.455 52.037 0.084 0.000 0.679 244 A CB -1.087 17.884 19.000 -0.048 0.000 0.795 244 A HN 0.298 nan 8.150 nan 0.000 0.458 245 A N -0.473 122.397 122.820 0.083 0.000 1.929 245 A HA 0.005 4.320 4.320 -0.009 0.000 0.216 245 A C 2.137 179.764 177.584 0.072 0.000 1.176 245 A CA 1.569 53.638 52.037 0.054 0.000 0.628 245 A CB -0.358 18.672 19.000 0.051 0.000 0.816 245 A HN 0.507 nan 8.150 nan 0.000 0.444 246 M N -1.242 118.440 119.600 0.136 0.000 2.510 246 M HA 0.135 4.610 4.480 -0.009 0.000 0.256 246 M C 0.047 176.432 176.300 0.142 0.000 1.132 246 M CA 0.265 55.636 55.300 0.119 0.000 1.105 246 M CB -0.071 32.591 32.600 0.103 0.000 1.375 246 M HN 0.338 nan 8.290 nan 0.000 0.477 247 H N 0.326 119.437 119.070 0.067 0.000 2.496 247 H HA 0.299 4.850 4.556 -0.009 0.000 0.342 247 H C 0.765 176.128 175.328 0.058 0.000 1.170 247 H CA -0.226 55.877 56.048 0.092 0.000 1.274 247 H CB 1.122 30.997 29.762 0.188 0.000 1.538 247 H HN -0.172 nan 8.280 nan 0.000 0.542 248 K N 0.710 121.205 120.400 0.158 0.000 2.202 248 K HA 0.121 4.435 4.320 -0.009 0.000 0.201 248 K C -0.267 176.412 176.600 0.132 0.000 1.051 248 K CA 0.796 57.142 56.287 0.099 0.000 0.977 248 K CB 0.539 33.077 32.500 0.063 0.000 0.792 248 K HN 0.660 nan 8.250 nan 0.000 0.469 249 E N 0.209 120.533 120.200 0.207 0.000 2.317 249 E HA 0.578 4.923 4.350 -0.009 0.000 0.270 249 E C -1.253 175.520 176.600 0.288 0.000 0.885 249 E CA -0.597 55.932 56.400 0.215 0.000 0.760 249 E CB 2.669 32.493 29.700 0.207 0.000 1.227 249 E HN -0.083 nan 8.360 nan 0.000 0.434 250 L N 2.079 123.453 121.223 0.251 0.000 2.789 250 L HA 0.519 4.854 4.340 -0.009 0.000 0.258 250 L C -2.108 174.914 176.870 0.254 0.000 0.966 250 L CA -0.391 54.615 54.840 0.276 0.000 0.916 250 L CB 1.682 43.898 42.059 0.262 0.000 1.475 250 L HN 0.610 nan 8.230 nan 0.000 0.418 251 I N 3.574 124.310 120.570 0.277 0.000 2.534 251 I HA 0.525 4.690 4.170 -0.009 0.000 0.288 251 I C -1.114 175.171 176.117 0.280 0.000 1.077 251 I CA -0.793 60.653 61.300 0.244 0.000 1.051 251 I CB 2.159 40.294 38.000 0.226 0.000 1.234 251 I HN 0.186 nan 8.210 nan 0.000 0.425 252 V N 4.767 124.826 119.914 0.242 0.000 2.495 252 V HA 0.746 4.861 4.120 -0.009 0.000 0.298 252 V C 0.025 176.218 176.094 0.165 0.000 1.031 252 V CA -0.589 61.852 62.300 0.235 0.000 0.871 252 V CB 1.698 33.616 31.823 0.158 0.000 0.988 252 V HN 0.797 nan 8.190 nan 0.000 0.432 253 A N 3.609 126.533 122.820 0.174 0.000 2.310 253 A HA 0.828 5.142 4.320 -0.009 0.000 0.304 253 A C 0.016 177.649 177.584 0.081 0.000 1.231 253 A CA -0.402 51.706 52.037 0.117 0.000 0.799 253 A CB 0.982 20.067 19.000 0.142 0.000 1.162 253 A HN 0.989 nan 8.150 nan 0.000 0.486 254 S N 1.145 116.831 115.700 -0.023 0.000 2.600 254 S HA 0.861 5.325 4.470 -0.009 0.000 0.300 254 S C -0.232 174.218 174.600 -0.251 0.000 1.087 254 S CA -0.582 57.535 58.200 -0.139 0.000 0.965 254 S CB 1.796 64.810 63.200 -0.310 0.000 1.089 254 S HN 1.301 nan 8.310 nan 0.000 0.496 255 S N 0.185 115.684 115.700 -0.335 0.000 2.538 255 S HA 0.557 5.021 4.470 -0.009 0.000 0.288 255 S C -1.290 173.070 174.600 -0.401 0.000 1.108 255 S CA -0.619 57.401 58.200 -0.301 0.000 0.971 255 S CB 0.659 63.738 63.200 -0.202 0.000 1.041 255 S HN 0.663 nan 8.310 nan 0.000 0.483 256 Y N 2.637 122.902 120.300 -0.058 0.000 2.493 256 Y HA 0.288 4.832 4.550 -0.010 0.000 0.275 256 Y C 2.197 178.066 175.900 -0.051 0.000 1.183 256 Y CA -0.139 57.930 58.100 -0.052 0.000 1.258 256 Y CB 0.093 38.364 38.460 -0.315 0.000 1.108 256 Y HN 0.615 nan 8.280 nan 0.000 0.521 257 S N -0.774 114.915 115.700 -0.019 0.000 2.383 257 S HA -0.168 4.297 4.470 -0.009 0.000 0.227 257 S C 1.308 175.608 174.600 -0.501 0.000 1.026 257 S CA 1.602 59.670 58.200 -0.220 0.000 0.981 257 S CB -0.127 62.989 63.200 -0.140 0.000 0.818 257 S HN 0.599 nan 8.310 nan 0.000 0.472 258 H N 1.539 120.554 119.070 -0.093 0.000 2.388 258 H HA 0.148 4.698 4.556 -0.009 0.000 0.304 258 H C 2.038 177.518 175.328 0.254 0.000 1.049 258 H CA 1.290 57.335 56.048 -0.004 0.000 1.371 258 H CB -0.209 29.506 29.762 -0.079 0.000 1.436 258 H HN 0.535 nan 8.280 nan 0.000 0.544 259 N N -0.126 118.914 118.700 0.566 0.000 2.512 259 N HA -0.102 4.633 4.740 -0.009 0.000 0.183 259 N C 0.284 176.063 175.510 0.447 0.000 1.073 259 N CA 0.632 54.045 53.050 0.606 0.000 0.911 259 N CB 0.074 38.937 38.487 0.627 0.000 0.964 259 N HN 0.189 nan 8.380 nan 0.000 0.447 260 F N 0.355 120.413 119.950 0.180 0.000 2.682 260 F HA 0.374 4.897 4.527 -0.007 0.000 0.308 260 F C 1.462 177.229 175.800 -0.055 0.000 1.093 260 F CA -0.260 57.779 58.000 0.065 0.000 1.244 260 F CB 0.531 39.461 39.000 -0.117 0.000 1.052 260 F HN 0.075 nan 8.300 nan 0.000 0.573 261 G N 1.414 110.182 108.800 -0.052 0.000 2.356 261 G HA2 -0.298 3.656 3.960 -0.009 0.000 0.296 261 G HA3 -0.298 3.656 3.960 -0.009 0.000 0.296 261 G C 0.398 175.146 174.900 -0.252 0.000 1.022 261 G CA 0.238 45.168 45.100 -0.283 0.000 0.961 261 G HN 0.266 nan 8.290 nan 0.000 0.510 262 L N -0.380 120.666 121.223 -0.294 0.000 3.017 262 L HA 0.448 4.782 4.340 -0.009 0.000 0.255 262 L C 1.891 178.691 176.870 -0.116 0.000 1.247 262 L CA -1.089 53.676 54.840 -0.124 0.000 1.038 262 L CB -0.802 41.214 42.059 -0.073 0.000 1.380 262 L HN 0.343 nan 8.230 nan 0.000 0.548 263 Y N 0.425 120.713 120.300 -0.021 0.000 1.997 263 Y HA -0.366 4.179 4.550 -0.009 0.000 0.265 263 Y C 2.089 177.969 175.900 -0.033 0.000 1.193 263 Y CA 2.185 60.245 58.100 -0.066 0.000 1.106 263 Y CB -0.852 37.565 38.460 -0.071 0.000 0.940 263 Y HN 0.568 nan 8.280 nan 0.000 0.494 264 N N -0.368 118.429 118.700 0.161 0.000 2.314 264 N HA -0.041 4.694 4.740 -0.009 0.000 0.200 264 N C 0.514 176.054 175.510 0.050 0.000 1.135 264 N CA 0.456 53.558 53.050 0.088 0.000 0.835 264 N CB -0.201 38.333 38.487 0.079 0.000 0.989 264 N HN 0.365 nan 8.380 nan 0.000 0.478 265 E N 0.757 120.978 120.200 0.036 0.000 2.481 265 E HA 0.103 4.447 4.350 -0.009 0.000 0.198 265 E C -0.313 176.271 176.600 -0.027 0.000 1.027 265 E CA -0.161 56.251 56.400 0.020 0.000 0.900 265 E CB 0.266 29.985 29.700 0.031 0.000 0.993 265 E HN 0.194 nan 8.360 nan 0.000 0.482 266 R N 0.026 120.510 120.500 -0.027 0.000 2.873 266 R HA -0.111 4.224 4.340 -0.009 0.000 0.281 266 R C -0.870 175.386 176.300 -0.073 0.000 0.933 266 R CA 0.216 56.286 56.100 -0.051 0.000 0.712 266 R CB -2.668 27.585 30.300 -0.079 0.000 1.780 266 R HN -0.088 nan 8.270 nan 0.000 0.488 267 V N 0.605 120.498 119.914 -0.035 0.000 2.487 267 V HA 0.935 5.050 4.120 -0.009 0.000 0.298 267 V C 0.914 177.071 176.094 0.105 0.000 1.028 267 V CA 0.006 62.311 62.300 0.009 0.000 0.860 267 V CB 2.323 34.152 31.823 0.011 0.000 0.991 267 V HN 0.810 nan 8.190 nan 0.000 0.427 268 G N 2.568 111.464 108.800 0.159 0.000 2.506 268 G HA2 0.853 4.807 3.960 -0.009 0.000 0.292 268 G HA3 0.853 4.807 3.960 -0.009 0.000 0.292 268 G C -1.553 173.463 174.900 0.193 0.000 1.425 268 G CA 0.026 45.181 45.100 0.091 0.000 0.788 268 G HN 1.197 nan 8.290 nan 0.000 0.490 269 A N -1.398 121.478 122.820 0.093 0.000 2.539 269 A HA 0.712 5.027 4.320 -0.009 0.000 0.296 269 A C -1.113 176.523 177.584 0.086 0.000 1.073 269 A CA -0.373 51.751 52.037 0.145 0.000 0.700 269 A CB 1.665 20.739 19.000 0.123 0.000 1.296 269 A HN 1.850 nan 8.150 nan 0.000 0.405 270 C N 2.071 121.447 119.300 0.128 0.000 2.335 270 C HA 0.732 5.187 4.460 -0.009 0.000 0.318 270 C C 0.180 175.244 174.990 0.122 0.000 1.150 270 C CA -0.013 59.079 59.018 0.123 0.000 1.466 270 C CB -0.793 27.031 27.740 0.140 0.000 2.024 270 C HN 0.820 nan 8.230 nan 0.000 0.429 271 T N 6.080 120.685 114.554 0.084 0.000 2.875 271 T HA 0.452 4.797 4.350 -0.009 0.000 0.284 271 T C -0.626 174.129 174.700 0.090 0.000 0.995 271 T CA -0.400 61.739 62.100 0.065 0.000 1.060 271 T CB 1.286 70.184 68.868 0.050 0.000 0.967 271 T HN 0.598 nan 8.240 nan 0.000 0.476 272 L N 4.197 125.441 121.223 0.036 0.000 2.342 272 L HA 0.664 4.999 4.340 -0.009 0.000 0.276 272 L C -0.808 176.088 176.870 0.044 0.000 0.997 272 L CA -0.824 54.037 54.840 0.034 0.000 0.838 272 L CB 1.277 43.319 42.059 -0.028 0.000 1.224 272 L HN 0.533 nan 8.230 nan 0.000 0.416 273 V N 4.508 124.478 119.914 0.093 0.000 2.495 273 V HA 0.923 5.037 4.120 -0.009 0.000 0.298 273 V C -0.290 175.847 176.094 0.072 0.000 1.031 273 V CA -0.101 62.226 62.300 0.044 0.000 0.871 273 V CB 1.601 33.415 31.823 -0.015 0.000 0.988 273 V HN 0.892 nan 8.190 nan 0.000 0.432 274 A N 4.737 127.587 122.820 0.051 0.000 2.350 274 A HA 0.907 5.222 4.320 -0.009 0.000 0.318 274 A C 1.215 178.829 177.584 0.050 0.000 1.132 274 A CA -0.258 51.823 52.037 0.074 0.000 0.811 274 A CB 1.616 20.665 19.000 0.081 0.000 1.313 274 A HN 2.041 nan 8.150 nan 0.000 0.454 275 A N -0.060 122.793 122.820 0.056 0.000 2.076 275 A HA 0.216 4.531 4.320 -0.009 0.000 0.220 275 A C 0.524 178.120 177.584 0.020 0.000 1.160 275 A CA 2.252 54.311 52.037 0.037 0.000 0.653 275 A CB -0.810 18.214 19.000 0.040 0.000 0.801 275 A HN 1.138 nan 8.150 nan 0.000 0.455 276 D N -5.298 115.116 120.400 0.023 0.000 2.671 276 D HA 0.280 4.914 4.640 -0.009 0.000 0.273 276 D C 0.506 176.817 176.300 0.018 0.000 1.264 276 D CA 0.097 54.105 54.000 0.014 0.000 0.788 276 D CB 0.191 41.001 40.800 0.017 0.000 1.324 276 D HN -0.167 nan 8.370 nan 0.000 0.424 277 S N -0.652 115.054 115.700 0.011 0.000 2.369 277 S HA -0.319 4.146 4.470 -0.009 0.000 0.225 277 S C 1.500 176.117 174.600 0.028 0.000 1.043 277 S CA 2.178 60.385 58.200 0.013 0.000 1.074 277 S CB -0.505 62.701 63.200 0.011 0.000 0.962 277 S HN 0.564 nan 8.310 nan 0.000 0.433 278 E N -0.780 119.440 120.200 0.033 0.000 2.118 278 E HA -0.144 4.201 4.350 -0.009 0.000 0.195 278 E C 1.862 178.497 176.600 0.060 0.000 0.992 278 E CA 1.663 58.089 56.400 0.043 0.000 0.804 278 E CB -0.222 29.500 29.700 0.037 0.000 0.741 278 E HN 0.638 nan 8.360 nan 0.000 0.458 279 T N 0.342 114.933 114.554 0.061 0.000 2.896 279 T HA -0.083 4.262 4.350 -0.009 0.000 0.263 279 T C 2.002 176.762 174.700 0.100 0.000 1.050 279 T CA 1.240 63.389 62.100 0.081 0.000 1.140 279 T CB -0.099 68.815 68.868 0.078 0.000 0.877 279 T HN 0.131 nan 8.240 nan 0.000 0.457 280 V N 1.473 121.432 119.914 0.074 0.000 2.515 280 V HA -0.101 4.014 4.120 -0.009 0.000 0.250 280 V C 2.013 178.170 176.094 0.104 0.000 1.058 280 V CA 1.453 63.793 62.300 0.067 0.000 1.064 280 V CB -0.746 31.069 31.823 -0.012 0.000 0.675 280 V HN 0.248 nan 8.190 nan 0.000 0.461 281 D N 0.209 120.668 120.400 0.098 0.000 2.149 281 D HA -0.071 4.563 4.640 -0.009 0.000 0.201 281 D C 2.330 178.729 176.300 0.165 0.000 0.972 281 D CA 1.175 55.258 54.000 0.138 0.000 0.835 281 D CB -0.212 40.644 40.800 0.094 0.000 0.966 281 D HN 0.341 nan 8.370 nan 0.000 0.476 282 R N 0.363 120.944 120.500 0.135 0.000 2.066 282 R HA -0.029 4.305 4.340 -0.009 0.000 0.232 282 R C 2.087 178.495 176.300 0.179 0.000 1.131 282 R CA 1.366 57.545 56.100 0.132 0.000 0.955 282 R CB -0.145 30.218 30.300 0.106 0.000 0.851 282 R HN 0.111 nan 8.270 nan 0.000 0.432 283 A N -0.061 122.893 122.820 0.224 0.000 1.902 283 A HA -0.180 4.135 4.320 -0.009 0.000 0.217 283 A C 1.942 179.730 177.584 0.339 0.000 1.181 283 A CA 1.113 53.355 52.037 0.341 0.000 0.623 283 A CB -0.673 18.535 19.000 0.346 0.000 0.818 283 A HN 0.451 nan 8.150 nan 0.000 0.443 284 F N 1.764 121.752 119.950 0.064 0.000 2.293 284 F HA -0.115 4.407 4.527 -0.009 0.000 0.300 284 F C 2.723 178.543 175.800 0.033 0.000 1.086 284 F CA 1.242 59.240 58.000 -0.003 0.000 1.375 284 F CB -0.309 38.691 39.000 -0.002 0.000 1.045 284 F HN 0.344 nan 8.300 nan 0.000 0.516 285 S N -0.753 114.996 115.700 0.080 0.000 2.383 285 S HA -0.190 4.275 4.470 -0.009 0.000 0.227 285 S C 1.847 176.436 174.600 -0.018 0.000 1.026 285 S CA 0.847 59.036 58.200 -0.017 0.000 0.981 285 S CB -0.582 62.646 63.200 0.046 0.000 0.818 285 S HN 0.414 nan 8.310 nan 0.000 0.472 286 Q N 0.434 120.293 119.800 0.098 0.000 2.230 286 Q HA 0.130 4.464 4.340 -0.009 0.000 0.202 286 Q C 2.053 178.163 176.000 0.183 0.000 0.963 286 Q CA 0.961 56.853 55.803 0.149 0.000 0.866 286 Q CB -0.397 28.479 28.738 0.229 0.000 0.931 286 Q HN 0.703 nan 8.270 nan 0.000 0.452 287 M N 0.414 120.069 119.600 0.092 0.000 2.175 287 M HA -0.150 4.325 4.480 -0.009 0.000 0.264 287 M C 1.750 177.909 176.300 -0.236 0.000 1.063 287 M CA 1.381 56.622 55.300 -0.099 0.000 1.119 287 M CB 0.139 32.530 32.600 -0.349 0.000 1.377 287 M HN -0.025 nan 8.290 nan 0.000 0.415 288 K N 0.112 120.286 120.400 -0.377 0.000 2.057 288 K HA -0.105 4.209 4.320 -0.009 0.000 0.207 288 K C 1.985 178.473 176.600 -0.187 0.000 1.049 288 K CA 1.423 57.508 56.287 -0.337 0.000 0.931 288 K CB -0.331 31.963 32.500 -0.343 0.000 0.714 288 K HN 0.419 nan 8.250 nan 0.000 0.440 289 A N 1.716 124.466 122.820 -0.117 0.000 1.940 289 A HA -0.159 4.155 4.320 -0.009 0.000 0.219 289 A C 2.390 179.929 177.584 -0.075 0.000 1.176 289 A CA 1.916 53.907 52.037 -0.076 0.000 0.631 289 A CB -0.628 18.353 19.000 -0.031 0.000 0.814 289 A HN 0.349 nan 8.150 nan 0.000 0.446 290 A N -0.162 122.629 122.820 -0.048 0.000 1.940 290 A HA -0.106 4.208 4.320 -0.009 0.000 0.219 290 A C 2.110 179.617 177.584 -0.128 0.000 1.176 290 A CA 1.640 53.654 52.037 -0.037 0.000 0.631 290 A CB -0.559 18.467 19.000 0.043 0.000 0.814 290 A HN 0.528 nan 8.150 nan 0.000 0.446 291 I N -1.413 119.035 120.570 -0.204 0.000 2.193 291 I HA -0.162 4.002 4.170 -0.009 0.000 0.240 291 I C 2.533 178.383 176.117 -0.445 0.000 1.084 291 I CA 1.375 62.428 61.300 -0.411 0.000 1.365 291 I CB -0.242 37.571 38.000 -0.312 0.000 1.064 291 I HN 0.219 nan 8.210 nan 0.000 0.410 292 R N 1.845 122.186 120.500 -0.265 0.000 2.211 292 R HA -0.119 4.216 4.340 -0.009 0.000 0.240 292 R C 1.567 177.766 176.300 -0.168 0.000 1.144 292 R CA 1.709 57.691 56.100 -0.198 0.000 0.992 292 R CB -0.496 29.718 30.300 -0.143 0.000 0.869 292 R HN 0.406 nan 8.270 nan 0.000 0.462 293 A N -0.990 121.733 122.820 -0.162 0.000 2.390 293 A HA 0.207 4.521 4.320 -0.009 0.000 0.232 293 A C 1.341 178.853 177.584 -0.119 0.000 1.233 293 A CA -0.038 51.931 52.037 -0.113 0.000 0.907 293 A CB -0.189 18.766 19.000 -0.075 0.000 0.967 293 A HN 0.333 nan 8.150 nan 0.000 0.512 294 N N -0.166 118.406 118.700 -0.214 0.000 2.518 294 N HA 0.033 4.768 4.740 -0.009 0.000 0.230 294 N C 0.975 176.398 175.510 -0.144 0.000 1.022 294 N CA 1.731 54.673 53.050 -0.180 0.000 1.172 294 N CB -0.078 38.256 38.487 -0.255 0.000 1.498 294 N HN 0.433 nan 8.380 nan 0.000 0.602 295 Y N -1.748 118.548 120.300 -0.007 0.000 2.588 295 Y HA 0.576 5.121 4.550 -0.009 0.000 0.247 295 Y C 1.218 177.117 175.900 -0.002 0.000 1.157 295 Y CA 0.260 58.359 58.100 -0.001 0.000 1.215 295 Y CB -0.057 38.404 38.460 0.001 0.000 1.245 295 Y HN 0.157 nan 8.280 nan 0.000 0.534 296 S N 0.783 116.366 115.700 -0.196 0.000 1.467 296 S HA -0.276 4.189 4.470 -0.009 0.000 0.243 296 S C -0.220 174.349 174.600 -0.053 0.000 0.713 296 S CA 1.751 59.883 58.200 -0.113 0.000 1.248 296 S CB -1.826 61.354 63.200 -0.033 0.000 1.485 296 S HN 0.979 nan 8.310 nan 0.000 0.508 297 N N 0.921 119.716 118.700 0.159 0.000 2.859 297 N HA 0.672 5.406 4.740 -0.009 0.000 0.250 297 N C -3.323 172.375 175.510 0.313 0.000 1.341 297 N CA -1.071 52.097 53.050 0.198 0.000 0.881 297 N CB 1.302 39.865 38.487 0.125 0.000 1.516 297 N HN 0.289 nan 8.380 nan 0.000 0.503 298 P HA 0.423 nan 4.420 nan 0.000 0.282 298 P C -2.710 174.555 177.300 -0.057 0.000 1.259 298 P CA -1.476 61.630 63.100 0.010 0.000 0.826 298 P CB 0.246 31.937 31.700 -0.016 0.000 1.064 299 P HA 0.131 nan 4.420 nan 0.000 0.275 299 P C 0.750 177.979 177.300 -0.118 0.000 1.276 299 P CA 0.049 63.090 63.100 -0.098 0.000 0.782 299 P CB 0.117 31.755 31.700 -0.104 0.000 0.851 300 A N 3.443 126.216 122.820 -0.079 0.000 1.917 300 A HA -0.285 4.029 4.320 -0.009 0.000 0.219 300 A C 2.080 179.623 177.584 -0.068 0.000 1.182 300 A CA 1.910 53.895 52.037 -0.085 0.000 0.633 300 A CB -1.552 17.422 19.000 -0.043 0.000 0.819 300 A HN 0.588 nan 8.150 nan 0.000 0.448 301 H N -0.464 118.535 119.070 -0.118 0.000 2.280 301 H HA -0.082 4.469 4.556 -0.009 0.000 0.294 301 H C 2.329 177.580 175.328 -0.128 0.000 1.064 301 H CA 2.353 58.340 56.048 -0.103 0.000 1.208 301 H CB -0.895 28.820 29.762 -0.079 0.000 1.365 301 H HN 0.312 nan 8.280 nan 0.000 0.511 302 G N -0.352 108.328 108.800 -0.199 0.000 2.476 302 G HA2 -0.283 3.672 3.960 -0.009 0.000 0.218 302 G HA3 -0.283 3.672 3.960 -0.009 0.000 0.218 302 G C 1.775 176.471 174.900 -0.340 0.000 1.164 302 G CA 1.292 46.222 45.100 -0.282 0.000 0.768 302 G HN 0.650 nan 8.290 nan 0.000 0.560 303 A N -0.029 122.554 122.820 -0.395 0.000 2.167 303 A HA 0.303 4.617 4.320 -0.009 0.000 0.214 303 A C 2.536 179.915 177.584 -0.341 0.000 1.151 303 A CA 1.692 53.388 52.037 -0.569 0.000 0.735 303 A CB -0.183 18.114 19.000 -1.172 0.000 0.802 303 A HN 0.288 nan 8.150 nan 0.000 0.467 304 S N -0.763 114.782 115.700 -0.259 0.000 2.377 304 S HA -0.072 4.392 4.470 -0.009 0.000 0.223 304 S C 1.894 176.394 174.600 -0.166 0.000 1.030 304 S CA 1.178 59.284 58.200 -0.157 0.000 0.970 304 S CB -0.189 62.947 63.200 -0.106 0.000 0.830 304 S HN 0.348 nan 8.310 nan 0.000 0.473 305 V N 1.527 121.287 119.914 -0.257 0.000 2.295 305 V HA -0.127 3.988 4.120 -0.009 0.000 0.246 305 V C 2.264 178.201 176.094 -0.261 0.000 1.049 305 V CA 1.491 63.647 62.300 -0.239 0.000 1.024 305 V CB -0.570 31.075 31.823 -0.297 0.000 0.648 305 V HN 0.328 nan 8.190 nan 0.000 0.447 306 V N 0.143 119.815 119.914 -0.403 0.000 2.515 306 V HA -0.206 3.908 4.120 -0.009 0.000 0.250 306 V C 2.566 178.429 176.094 -0.384 0.000 1.058 306 V CA 1.805 63.714 62.300 -0.651 0.000 1.064 306 V CB -0.947 30.230 31.823 -1.077 0.000 0.675 306 V HN 0.560 nan 8.190 nan 0.000 0.461 307 A N -0.573 122.149 122.820 -0.163 0.000 1.929 307 A HA -0.150 4.165 4.320 -0.009 0.000 0.216 307 A C 2.398 179.912 177.584 -0.116 0.000 1.176 307 A CA 2.101 54.078 52.037 -0.101 0.000 0.628 307 A CB -0.758 18.242 19.000 0.001 0.000 0.816 307 A HN 0.458 nan 8.150 nan 0.000 0.444 308 T N 0.479 114.965 114.554 -0.114 0.000 2.708 308 T HA -0.086 4.259 4.350 -0.009 0.000 0.266 308 T C 1.809 176.420 174.700 -0.147 0.000 1.037 308 T CA 1.479 63.501 62.100 -0.129 0.000 1.146 308 T CB -0.398 68.408 68.868 -0.103 0.000 0.865 308 T HN 0.401 nan 8.240 nan 0.000 0.435 309 I N 0.856 121.347 120.570 -0.132 0.000 2.076 309 I HA -0.179 3.986 4.170 -0.009 0.000 0.237 309 I C 2.294 178.360 176.117 -0.085 0.000 1.059 309 I CA 1.496 62.739 61.300 -0.095 0.000 1.317 309 I CB -0.469 37.485 38.000 -0.077 0.000 1.037 309 I HN 0.197 nan 8.210 nan 0.000 0.398 310 L N 0.554 121.697 121.223 -0.133 0.000 2.265 310 L HA -0.179 4.156 4.340 -0.009 0.000 0.215 310 L C 2.539 179.368 176.870 -0.068 0.000 1.117 310 L CA 1.484 56.263 54.840 -0.102 0.000 0.782 310 L CB -0.574 41.375 42.059 -0.184 0.000 0.914 310 L HN 0.414 nan 8.230 nan 0.000 0.441 311 S N -2.441 113.209 115.700 -0.083 0.000 2.503 311 S HA 0.034 4.498 4.470 -0.009 0.000 0.217 311 S C 0.746 175.308 174.600 -0.064 0.000 0.999 311 S CA -0.327 57.833 58.200 -0.066 0.000 0.914 311 S CB -0.179 62.981 63.200 -0.066 0.000 0.782 311 S HN 0.406 nan 8.310 nan 0.000 0.520 312 N N 2.235 120.889 118.700 -0.076 0.000 2.511 312 N HA 0.205 4.940 4.740 -0.009 0.000 0.249 312 N C -0.728 174.756 175.510 -0.043 0.000 0.971 312 N CA -0.358 52.645 53.050 -0.079 0.000 0.938 312 N CB 1.297 39.704 38.487 -0.133 0.000 1.131 312 N HN 0.136 nan 8.380 nan 0.000 0.505 313 D N 1.913 122.296 120.400 -0.029 0.000 2.292 313 D HA -0.210 4.425 4.640 -0.009 0.000 0.205 313 D C 1.625 177.918 176.300 -0.011 0.000 0.994 313 D CA 1.079 55.072 54.000 -0.013 0.000 0.897 313 D CB 0.291 41.082 40.800 -0.015 0.000 0.907 313 D HN 0.608 nan 8.370 nan 0.000 0.467 314 A N 0.327 123.134 122.820 -0.022 0.000 1.878 314 A HA 0.014 4.328 4.320 -0.009 0.000 0.213 314 A C 2.382 179.960 177.584 -0.010 0.000 1.192 314 A CA 0.322 52.347 52.037 -0.019 0.000 0.619 314 A CB -0.540 18.443 19.000 -0.027 0.000 0.837 314 A HN 0.140 nan 8.150 nan 0.000 0.446 315 L N -0.899 120.313 121.223 -0.017 0.000 2.109 315 L HA -0.084 4.251 4.340 -0.009 0.000 0.207 315 L C 2.737 179.647 176.870 0.067 0.000 1.086 315 L CA 1.340 56.182 54.840 0.004 0.000 0.760 315 L CB -0.358 41.680 42.059 -0.036 0.000 0.910 315 L HN 0.445 nan 8.230 nan 0.000 0.437 316 R N 0.368 120.913 120.500 0.075 0.000 2.120 316 R HA -0.190 4.145 4.340 -0.009 0.000 0.234 316 R C 2.274 178.661 176.300 0.144 0.000 1.123 316 R CA 1.355 57.564 56.100 0.182 0.000 0.975 316 R CB -0.171 30.203 30.300 0.122 0.000 0.866 316 R HN 0.345 nan 8.270 nan 0.000 0.446 317 A N 1.047 123.893 122.820 0.043 0.000 1.877 317 A HA -0.141 4.174 4.320 -0.009 0.000 0.216 317 A C 2.118 179.675 177.584 -0.045 0.000 1.186 317 A CA 1.456 53.483 52.037 -0.017 0.000 0.620 317 A CB -0.442 18.545 19.000 -0.022 0.000 0.822 317 A HN 0.347 nan 8.150 nan 0.000 0.443 318 I N -2.512 118.051 120.570 -0.010 0.000 2.163 318 I HA -0.236 3.929 4.170 -0.009 0.000 0.240 318 I C 2.423 178.507 176.117 -0.055 0.000 1.081 318 I CA 1.489 62.772 61.300 -0.029 0.000 1.353 318 I CB -0.481 37.519 38.000 -0.000 0.000 1.054 318 I HN 0.701 nan 8.210 nan 0.000 0.407 319 W N 2.559 123.770 121.300 -0.148 0.000 2.302 319 W HA -0.276 4.381 4.660 -0.004 0.000 0.320 319 W C 2.373 178.744 176.519 -0.246 0.000 1.241 319 W CA 1.945 59.152 57.345 -0.230 0.000 1.264 319 W CB -0.546 28.735 29.460 -0.298 0.000 1.154 319 W HN 0.099 nan 8.180 nan 0.000 0.483 320 E N -0.689 119.090 120.200 -0.701 0.000 2.130 320 E HA -0.311 4.033 4.350 -0.009 0.000 0.196 320 E C 2.214 178.463 176.600 -0.585 0.000 0.998 320 E CA 1.563 57.449 56.400 -0.858 0.000 0.806 320 E CB -0.362 29.046 29.700 -0.487 0.000 0.738 320 E HN 0.311 nan 8.360 nan 0.000 0.459 321 Q N 0.409 119.990 119.800 -0.366 0.000 2.119 321 Q HA -0.160 4.175 4.340 -0.009 0.000 0.201 321 Q C 1.860 177.685 176.000 -0.291 0.000 0.972 321 Q CA 1.131 56.770 55.803 -0.273 0.000 0.847 321 Q CB 0.029 28.663 28.738 -0.174 0.000 0.903 321 Q HN 0.441 nan 8.270 nan 0.000 0.433 322 E N 0.194 120.206 120.200 -0.314 0.000 2.110 322 E HA -0.177 4.168 4.350 -0.009 0.000 0.193 322 E C 2.010 178.371 176.600 -0.398 0.000 0.988 322 E CA 0.618 56.854 56.400 -0.273 0.000 0.804 322 E CB -0.108 29.482 29.700 -0.185 0.000 0.745 322 E HN 0.128 nan 8.360 nan 0.000 0.458 323 L N 1.236 122.088 121.223 -0.619 0.000 2.056 323 L HA -0.106 4.229 4.340 -0.009 0.000 0.207 323 L C 2.193 178.724 176.870 -0.565 0.000 1.078 323 L CA 1.855 56.297 54.840 -0.665 0.000 0.749 323 L CB -0.708 40.833 42.059 -0.862 0.000 0.901 323 L HN -0.012 nan 8.230 nan 0.000 0.433 324 T N -0.541 113.739 114.554 -0.457 0.000 2.833 324 T HA -0.137 4.208 4.350 -0.009 0.000 0.269 324 T C 1.401 175.939 174.700 -0.270 0.000 1.054 324 T CA 1.468 63.369 62.100 -0.332 0.000 1.135 324 T CB -0.282 68.428 68.868 -0.263 0.000 0.869 324 T HN 0.369 nan 8.240 nan 0.000 0.466 325 D N 0.829 121.077 120.400 -0.254 0.000 2.149 325 D HA 0.069 4.703 4.640 -0.009 0.000 0.201 325 D C 2.061 178.257 176.300 -0.172 0.000 0.972 325 D CA 0.807 54.706 54.000 -0.168 0.000 0.835 325 D CB -0.215 40.512 40.800 -0.121 0.000 0.966 325 D HN 0.389 nan 8.370 nan 0.000 0.476 326 M N -0.087 119.318 119.600 -0.325 0.000 2.132 326 M HA -0.070 4.404 4.480 -0.009 0.000 0.263 326 M C 2.324 178.414 176.300 -0.351 0.000 1.065 326 M CA 0.944 55.965 55.300 -0.465 0.000 1.122 326 M CB -0.110 31.943 32.600 -0.913 0.000 1.365 326 M HN -0.097 nan 8.290 nan 0.000 0.411 327 R N 0.765 120.996 120.500 -0.449 0.000 2.080 327 R HA -0.206 4.129 4.340 -0.009 0.000 0.236 327 R C 2.023 178.248 176.300 -0.125 0.000 1.137 327 R CA 1.977 57.901 56.100 -0.294 0.000 0.943 327 R CB -0.213 29.906 30.300 -0.302 0.000 0.846 327 R HN 0.441 nan 8.270 nan 0.000 0.431 328 Q N -0.470 119.261 119.800 -0.114 0.000 2.224 328 Q HA -0.136 4.199 4.340 -0.009 0.000 0.203 328 Q C 2.168 178.160 176.000 -0.014 0.000 0.970 328 Q CA 1.180 56.949 55.803 -0.057 0.000 0.865 328 Q CB -0.037 28.663 28.738 -0.064 0.000 0.922 328 Q HN 0.284 nan 8.270 nan 0.000 0.445 329 R N 0.591 121.098 120.500 0.012 0.000 2.075 329 R HA -0.128 4.207 4.340 -0.009 0.000 0.232 329 R C 1.973 178.318 176.300 0.075 0.000 1.126 329 R CA 1.183 57.323 56.100 0.067 0.000 0.963 329 R CB -0.122 30.277 30.300 0.165 0.000 0.858 329 R HN 0.250 nan 8.270 nan 0.000 0.435 330 I N 0.843 121.472 120.570 0.097 0.000 2.163 330 I HA -0.292 3.872 4.170 -0.009 0.000 0.240 330 I C 2.501 178.639 176.117 0.036 0.000 1.081 330 I CA 1.413 62.762 61.300 0.082 0.000 1.353 330 I CB -0.339 37.733 38.000 0.119 0.000 1.054 330 I HN 0.293 nan 8.210 nan 0.000 0.407 331 Q N 0.212 120.025 119.800 0.023 0.000 2.112 331 Q HA -0.279 4.055 4.340 -0.009 0.000 0.206 331 Q C 2.345 178.355 176.000 0.017 0.000 0.987 331 Q CA 1.604 57.417 55.803 0.016 0.000 0.858 331 Q CB -0.209 28.532 28.738 0.004 0.000 0.905 331 Q HN 0.278 nan 8.270 nan 0.000 0.420 332 R N 0.032 120.541 120.500 0.015 0.000 2.083 332 R HA -0.091 4.244 4.340 -0.009 0.000 0.237 332 R C 2.081 178.394 176.300 0.022 0.000 1.137 332 R CA 1.521 57.630 56.100 0.015 0.000 0.951 332 R CB -0.264 30.044 30.300 0.013 0.000 0.851 332 R HN 0.257 nan 8.270 nan 0.000 0.434 333 M N 0.052 119.665 119.600 0.022 0.000 2.254 333 M HA -0.048 4.427 4.480 -0.009 0.000 0.265 333 M C 1.893 178.223 176.300 0.049 0.000 1.066 333 M CA 1.454 56.768 55.300 0.023 0.000 1.123 333 M CB -0.650 31.945 32.600 -0.008 0.000 1.388 333 M HN 0.107 nan 8.290 nan 0.000 0.425 334 R N -0.120 120.405 120.500 0.041 0.000 2.066 334 R HA -0.154 4.180 4.340 -0.009 0.000 0.232 334 R C 2.209 178.559 176.300 0.084 0.000 1.131 334 R CA 1.302 57.444 56.100 0.069 0.000 0.955 334 R CB -0.463 29.862 30.300 0.043 0.000 0.851 334 R HN 0.379 nan 8.270 nan 0.000 0.432 335 Q N 0.760 120.588 119.800 0.047 0.000 2.061 335 Q HA -0.152 4.183 4.340 -0.009 0.000 0.204 335 Q C 2.025 178.039 176.000 0.023 0.000 0.984 335 Q CA 1.335 57.154 55.803 0.028 0.000 0.846 335 Q CB -0.208 28.540 28.738 0.016 0.000 0.902 335 Q HN 0.179 nan 8.270 nan 0.000 0.421 336 L N -0.545 120.700 121.223 0.037 0.000 2.291 336 L HA -0.011 4.324 4.340 -0.009 0.000 0.214 336 L C 1.767 178.664 176.870 0.045 0.000 1.120 336 L CA 1.216 56.071 54.840 0.026 0.000 0.799 336 L CB -0.287 41.788 42.059 0.027 0.000 0.925 336 L HN 0.207 nan 8.230 nan 0.000 0.446 337 F N -0.326 119.576 119.950 -0.080 0.000 2.163 337 F HA -0.106 4.414 4.527 -0.010 0.000 0.297 337 F C 2.303 178.008 175.800 -0.157 0.000 1.094 337 F CA 1.824 59.752 58.000 -0.120 0.000 1.290 337 F CB -0.645 38.283 39.000 -0.120 0.000 1.017 337 F HN 0.027 nan 8.300 nan 0.000 0.483 338 V N -0.676 119.116 119.914 -0.203 0.000 2.453 338 V HA -0.212 3.903 4.120 -0.009 0.000 0.247 338 V C 1.867 177.821 176.094 -0.233 0.000 1.048 338 V CA 2.370 64.480 62.300 -0.317 0.000 1.049 338 V CB -1.248 30.497 31.823 -0.131 0.000 0.672 338 V HN 0.448 nan 8.190 nan 0.000 0.457 339 N N 0.764 119.385 118.700 -0.131 0.000 2.039 339 N HA -0.155 4.579 4.740 -0.009 0.000 0.193 339 N C 1.866 177.305 175.510 -0.118 0.000 1.044 339 N CA 2.196 55.189 53.050 -0.095 0.000 0.847 339 N CB -0.441 38.015 38.487 -0.053 0.000 1.030 339 N HN 0.533 nan 8.380 nan 0.000 0.422 340 T N 1.195 115.674 114.554 -0.124 0.000 2.849 340 T HA -0.095 4.249 4.350 -0.009 0.000 0.270 340 T C 1.718 176.302 174.700 -0.193 0.000 1.066 340 T CA 0.596 62.623 62.100 -0.121 0.000 1.130 340 T CB -0.150 68.668 68.868 -0.083 0.000 0.864 340 T HN 0.061 nan 8.240 nan 0.000 0.481 341 L N 0.918 121.941 121.223 -0.334 0.000 2.044 341 L HA 0.049 4.383 4.340 -0.009 0.000 0.205 341 L C 2.482 179.207 176.870 -0.241 0.000 1.075 341 L CA 1.701 56.287 54.840 -0.423 0.000 0.747 341 L CB -1.091 40.481 42.059 -0.812 0.000 0.903 341 L HN 0.063 nan 8.230 nan 0.000 0.435 342 Q N -0.130 119.565 119.800 -0.174 0.000 2.096 342 Q HA -0.212 4.123 4.340 -0.009 0.000 0.204 342 Q C 2.190 178.153 176.000 -0.062 0.000 0.982 342 Q CA 1.836 57.592 55.803 -0.080 0.000 0.850 342 Q CB -0.194 28.512 28.738 -0.053 0.000 0.901 342 Q HN 0.541 nan 8.270 nan 0.000 0.422 343 E N -0.305 119.852 120.200 -0.072 0.000 2.077 343 E HA -0.159 4.186 4.350 -0.009 0.000 0.193 343 E C 1.469 178.037 176.600 -0.053 0.000 0.989 343 E CA 0.906 57.274 56.400 -0.053 0.000 0.800 343 E CB 0.053 29.722 29.700 -0.051 0.000 0.746 343 E HN 0.040 nan 8.360 nan 0.000 0.452 344 K N -0.597 119.758 120.400 -0.076 0.000 2.555 344 K HA 0.007 4.321 4.320 -0.009 0.000 0.193 344 K C 1.017 177.585 176.600 -0.053 0.000 1.032 344 K CA 0.787 57.033 56.287 -0.068 0.000 1.004 344 K CB 0.255 32.700 32.500 -0.092 0.000 0.804 344 K HN 0.327 nan 8.250 nan 0.000 0.496 345 G N -0.483 108.289 108.800 -0.046 0.000 2.159 345 G HA2 -0.179 3.775 3.960 -0.009 0.000 0.170 345 G HA3 -0.179 3.775 3.960 -0.009 0.000 0.170 345 G C 0.107 175.001 174.900 -0.010 0.000 1.007 345 G CA -0.167 44.920 45.100 -0.022 0.000 0.672 345 G HN 0.412 nan 8.290 nan 0.000 0.507 346 A N 0.496 123.302 122.820 -0.023 0.000 2.526 346 A HA 0.473 4.788 4.320 -0.009 0.000 0.267 346 A C 1.288 178.929 177.584 0.095 0.000 1.095 346 A CA 1.183 53.245 52.037 0.042 0.000 0.775 346 A CB -0.276 18.736 19.000 0.021 0.000 1.036 346 A HN 1.031 nan 8.150 nan 0.000 0.510 347 N N 2.209 120.970 118.700 0.101 0.000 2.334 347 N HA -0.149 4.586 4.740 -0.009 0.000 0.187 347 N C 0.757 176.319 175.510 0.086 0.000 1.016 347 N CA 1.618 54.718 53.050 0.083 0.000 0.879 347 N CB 0.045 38.577 38.487 0.075 0.000 0.965 347 N HN 0.738 nan 8.380 nan 0.000 0.438 348 R N -0.465 120.120 120.500 0.142 0.000 2.803 348 R HA 0.210 4.545 4.340 -0.009 0.000 0.276 348 R C -1.626 174.709 176.300 0.059 0.000 0.978 348 R CA -0.828 55.278 56.100 0.010 0.000 0.939 348 R CB 1.165 31.338 30.300 -0.211 0.000 1.179 348 R HN 0.127 nan 8.270 nan 0.000 0.472 349 D N 1.553 121.945 120.400 -0.013 0.000 2.317 349 D HA 0.078 4.713 4.640 -0.009 0.000 0.252 349 D C -0.613 175.679 176.300 -0.013 0.000 1.174 349 D CA 0.003 54.037 54.000 0.057 0.000 0.866 349 D CB 0.442 41.284 40.800 0.071 0.000 1.127 349 D HN 0.388 nan 8.370 nan 0.000 0.467 350 F N 2.035 121.957 119.950 -0.046 0.000 2.708 350 F HA 0.114 4.635 4.527 -0.010 0.000 0.300 350 F C 2.225 177.801 175.800 -0.373 0.000 1.118 350 F CA -0.283 57.562 58.000 -0.259 0.000 1.307 350 F CB 0.099 38.888 39.000 -0.351 0.000 0.986 350 F HN 0.455 nan 8.300 nan 0.000 0.522 351 S N 0.268 115.979 115.700 0.017 0.000 2.442 351 S HA -0.263 4.202 4.470 -0.009 0.000 0.236 351 S C 2.060 176.658 174.600 -0.002 0.000 1.007 351 S CA 1.160 59.365 58.200 0.009 0.000 0.965 351 S CB -1.195 62.047 63.200 0.070 0.000 0.773 351 S HN 0.504 nan 8.310 nan 0.000 0.504 352 F N 1.550 121.560 119.950 0.101 0.000 2.333 352 F HA 0.120 4.642 4.527 -0.009 0.000 0.300 352 F C 1.796 177.673 175.800 0.129 0.000 1.083 352 F CA 0.058 58.124 58.000 0.111 0.000 1.395 352 F CB -0.794 38.280 39.000 0.123 0.000 1.056 352 F HN 0.098 nan 8.300 nan 0.000 0.529 353 I N 1.518 121.764 120.570 -0.540 0.000 2.399 353 I HA -0.283 3.881 4.170 -0.009 0.000 0.254 353 I C 2.276 178.394 176.117 0.002 0.000 1.146 353 I CA 1.478 62.652 61.300 -0.210 0.000 1.412 353 I CB -0.978 36.929 38.000 -0.156 0.000 1.076 353 I HN 0.356 nan 8.210 nan 0.000 0.432 354 I N -0.042 120.537 120.570 0.015 0.000 3.226 354 I HA -0.160 4.005 4.170 -0.009 0.000 0.277 354 I C 2.113 178.274 176.117 0.073 0.000 1.243 354 I CA 0.496 61.823 61.300 0.046 0.000 1.459 354 I CB -0.191 37.829 38.000 0.033 0.000 1.093 354 I HN 0.107 nan 8.210 nan 0.000 0.453 355 K N 0.565 121.030 120.400 0.108 0.000 2.228 355 K HA -0.021 4.293 4.320 -0.009 0.000 0.202 355 K C 0.756 177.429 176.600 0.121 0.000 1.051 355 K CA 0.583 56.941 56.287 0.119 0.000 0.960 355 K CB 0.055 32.649 32.500 0.156 0.000 0.743 355 K HN 0.364 nan 8.250 nan 0.000 0.458 356 Q N 0.382 120.265 119.800 0.138 0.000 2.316 356 Q HA 0.191 4.526 4.340 -0.009 0.000 0.215 356 Q C -0.724 175.335 176.000 0.099 0.000 1.020 356 Q CA -0.184 55.701 55.803 0.136 0.000 0.970 356 Q CB 1.015 29.854 28.738 0.169 0.000 1.187 356 Q HN 0.131 nan 8.270 nan 0.000 0.546 357 N N -1.246 117.510 118.700 0.092 0.000 2.312 357 N HA 0.623 5.358 4.740 -0.009 0.000 0.296 357 N C -0.577 174.938 175.510 0.008 0.000 1.193 357 N CA -0.237 52.856 53.050 0.071 0.000 0.773 357 N CB 1.956 40.509 38.487 0.111 0.000 1.435 357 N HN 0.744 nan 8.380 nan 0.000 0.484 358 G N 0.400 109.205 108.800 0.009 0.000 2.601 358 G HA2 -0.324 3.631 3.960 -0.009 0.000 0.252 358 G HA3 -0.324 3.631 3.960 -0.009 0.000 0.252 358 G C 0.516 175.282 174.900 -0.223 0.000 1.294 358 G CA 0.150 45.199 45.100 -0.085 0.000 0.912 358 G HN 0.525 nan 8.290 nan 0.000 0.574 359 M N -0.282 118.981 119.600 -0.561 0.000 2.492 359 M HA 0.265 4.739 4.480 -0.009 0.000 0.262 359 M C 0.274 176.149 176.300 -0.707 0.000 1.090 359 M CA 1.027 55.924 55.300 -0.671 0.000 1.110 359 M CB 0.016 32.028 32.600 -0.979 0.000 1.407 359 M HN 0.241 nan 8.290 nan 0.000 0.470 360 F N -1.025 118.810 119.950 -0.191 0.000 2.523 360 F HA 0.577 5.099 4.527 -0.008 0.000 0.329 360 F C 0.164 175.900 175.800 -0.108 0.000 1.061 360 F CA -1.090 56.818 58.000 -0.154 0.000 0.967 360 F CB 1.565 40.445 39.000 -0.200 0.000 1.218 360 F HN -0.341 nan 8.300 nan 0.000 0.480 361 S N 0.676 116.457 115.700 0.135 0.000 2.535 361 S HA 0.487 4.951 4.470 -0.009 0.000 0.272 361 S C -1.669 173.042 174.600 0.185 0.000 1.149 361 S CA -0.614 57.660 58.200 0.124 0.000 0.888 361 S CB 0.934 64.230 63.200 0.160 0.000 1.110 361 S HN 0.300 nan 8.310 nan 0.000 0.463 362 F N 3.350 123.382 119.950 0.137 0.000 2.466 362 F HA 0.180 4.702 4.527 -0.009 0.000 0.363 362 F C 1.991 177.945 175.800 0.258 0.000 1.109 362 F CA -0.998 57.072 58.000 0.117 0.000 1.161 362 F CB 0.639 39.627 39.000 -0.020 0.000 1.117 362 F HN 0.702 nan 8.300 nan 0.000 0.539 363 S N 1.805 117.779 115.700 0.456 0.000 2.500 363 S HA 0.010 4.475 4.470 -0.009 0.000 0.239 363 S C 1.491 176.383 174.600 0.488 0.000 0.989 363 S CA 0.482 58.971 58.200 0.481 0.000 0.951 363 S CB -0.714 62.719 63.200 0.389 0.000 0.759 363 S HN 1.253 nan 8.310 nan 0.000 0.523 364 G N 0.430 109.421 108.800 0.320 0.000 2.291 364 G HA2 -0.130 3.824 3.960 -0.009 0.000 0.271 364 G HA3 -0.130 3.824 3.960 -0.009 0.000 0.271 364 G C -0.551 174.451 174.900 0.169 0.000 1.099 364 G CA 0.078 45.299 45.100 0.203 0.000 0.919 364 G HN 0.443 nan 8.290 nan 0.000 0.496 365 L N -0.249 121.059 121.223 0.140 0.000 2.341 365 L HA 0.765 5.099 4.340 -0.009 0.000 0.267 365 L C 0.900 177.803 176.870 0.055 0.000 1.009 365 L CA -0.501 54.411 54.840 0.120 0.000 0.819 365 L CB 1.899 44.050 42.059 0.154 0.000 1.323 365 L HN 0.150 nan 8.230 nan 0.000 0.425 366 T N 1.465 116.050 114.554 0.051 0.000 2.868 366 T HA 0.090 4.435 4.350 -0.009 0.000 0.292 366 T C 1.232 175.945 174.700 0.022 0.000 1.028 366 T CA -0.269 61.846 62.100 0.026 0.000 1.059 366 T CB 0.751 69.640 68.868 0.034 0.000 0.991 366 T HN 0.516 nan 8.240 nan 0.000 0.531 367 K N 1.475 121.879 120.400 0.008 0.000 2.103 367 K HA -0.163 4.151 4.320 -0.009 0.000 0.207 367 K C 1.397 178.008 176.600 0.018 0.000 1.048 367 K CA 1.786 58.079 56.287 0.009 0.000 0.930 367 K CB 0.023 32.525 32.500 0.003 0.000 0.716 367 K HN 0.501 nan 8.250 nan 0.000 0.444 368 E N 0.242 120.455 120.200 0.022 0.000 2.358 368 E HA -0.054 4.291 4.350 -0.009 0.000 0.195 368 E C 1.921 178.546 176.600 0.042 0.000 1.010 368 E CA 0.640 57.056 56.400 0.026 0.000 0.856 368 E CB 0.141 29.856 29.700 0.024 0.000 0.795 368 E HN 0.375 nan 8.360 nan 0.000 0.504 369 Q N -0.225 119.605 119.800 0.052 0.000 2.163 369 Q HA -0.001 4.333 4.340 -0.009 0.000 0.198 369 Q C 2.004 178.050 176.000 0.076 0.000 0.954 369 Q CA 0.839 56.686 55.803 0.074 0.000 0.851 369 Q CB 0.227 29.015 28.738 0.084 0.000 0.928 369 Q HN 0.157 nan 8.270 nan 0.000 0.459 370 V N 1.355 121.305 119.914 0.059 0.000 2.515 370 V HA -0.220 3.895 4.120 -0.009 0.000 0.250 370 V C 2.027 178.133 176.094 0.020 0.000 1.058 370 V CA 1.385 63.715 62.300 0.049 0.000 1.064 370 V CB -0.389 31.459 31.823 0.042 0.000 0.675 370 V HN 0.361 nan 8.190 nan 0.000 0.461 371 L N -1.212 120.020 121.223 0.015 0.000 2.179 371 L HA -0.016 4.318 4.340 -0.009 0.000 0.208 371 L C 2.756 179.633 176.870 0.012 0.000 1.096 371 L CA 0.924 55.759 54.840 -0.008 0.000 0.779 371 L CB -0.665 41.391 42.059 -0.005 0.000 0.922 371 L HN 0.204 nan 8.230 nan 0.000 0.443 372 R N 0.637 121.171 120.500 0.058 0.000 2.073 372 R HA -0.108 4.226 4.340 -0.009 0.000 0.234 372 R C 2.305 178.720 176.300 0.192 0.000 1.134 372 R CA 1.273 57.435 56.100 0.104 0.000 0.952 372 R CB -0.538 29.854 30.300 0.153 0.000 0.850 372 R HN 0.352 nan 8.270 nan 0.000 0.433 373 L N 0.270 121.623 121.223 0.217 0.000 1.990 373 L HA -0.257 4.078 4.340 -0.009 0.000 0.213 373 L C 2.776 179.742 176.870 0.160 0.000 1.072 373 L CA 1.677 56.690 54.840 0.287 0.000 0.755 373 L CB -0.525 41.625 42.059 0.151 0.000 0.889 373 L HN 0.223 nan 8.230 nan 0.000 0.432 374 R N -0.256 120.214 120.500 -0.050 0.000 2.070 374 R HA -0.144 4.190 4.340 -0.009 0.000 0.232 374 R C 2.229 178.447 176.300 -0.135 0.000 1.138 374 R CA 1.316 57.256 56.100 -0.267 0.000 0.936 374 R CB -0.440 29.583 30.300 -0.462 0.000 0.839 374 R HN 0.403 nan 8.270 nan 0.000 0.429 375 E N 0.760 120.903 120.200 -0.096 0.000 2.058 375 E HA -0.187 4.158 4.350 -0.009 0.000 0.194 375 E C 1.936 178.452 176.600 -0.141 0.000 0.997 375 E CA 1.266 57.613 56.400 -0.088 0.000 0.801 375 E CB -0.019 29.640 29.700 -0.069 0.000 0.746 375 E HN 0.441 nan 8.360 nan 0.000 0.450 376 E N -0.392 119.660 120.200 -0.248 0.000 2.102 376 E HA 0.032 4.377 4.350 -0.009 0.000 0.190 376 E C 0.844 176.975 176.600 -0.782 0.000 0.971 376 E CA 0.470 56.509 56.400 -0.601 0.000 0.821 376 E CB -0.012 29.072 29.700 -1.027 0.000 0.777 376 E HN 0.105 nan 8.360 nan 0.000 0.460 377 F N -0.325 119.645 119.950 0.035 0.000 2.611 377 F HA 0.493 5.015 4.527 -0.008 0.000 0.374 377 F C 1.728 177.589 175.800 0.101 0.000 1.110 377 F CA -0.641 57.395 58.000 0.060 0.000 1.090 377 F CB 0.473 39.509 39.000 0.059 0.000 1.388 377 F HN -0.143 nan 8.300 nan 0.000 0.501 378 G N -0.265 108.747 108.800 0.353 0.000 3.042 378 G HA2 0.240 4.195 3.960 -0.009 0.000 0.212 378 G HA3 0.240 4.195 3.960 -0.009 0.000 0.212 378 G C -0.341 174.852 174.900 0.489 0.000 1.166 378 G CA 0.007 45.325 45.100 0.362 0.000 0.767 378 G HN 0.236 nan 8.290 nan 0.000 0.546 379 V N 1.345 121.479 119.914 0.367 0.000 2.479 379 V HA 0.192 4.306 4.120 -0.009 0.000 0.281 379 V C -0.663 175.602 176.094 0.284 0.000 1.031 379 V CA -0.452 62.036 62.300 0.312 0.000 1.038 379 V CB -0.076 31.861 31.823 0.190 0.000 0.981 379 V HN 0.224 nan 8.190 nan 0.000 0.478 380 Y N 3.554 123.936 120.300 0.137 0.000 2.356 380 Y HA 0.693 5.237 4.550 -0.009 0.000 0.334 380 Y C 0.433 176.358 175.900 0.043 0.000 0.958 380 Y CA -0.398 57.765 58.100 0.105 0.000 1.196 380 Y CB 1.541 40.072 38.460 0.118 0.000 1.137 380 Y HN 0.759 nan 8.280 nan 0.000 0.485 381 A N 2.406 125.306 122.820 0.133 0.000 2.346 381 A HA 0.813 5.127 4.320 -0.009 0.000 0.313 381 A C -0.935 176.708 177.584 0.098 0.000 1.140 381 A CA -0.812 51.291 52.037 0.109 0.000 0.826 381 A CB 0.840 19.901 19.000 0.101 0.000 1.332 381 A HN 0.424 nan 8.150 nan 0.000 0.457 382 V N 1.222 121.196 119.914 0.099 0.000 2.715 382 V HA 0.274 4.389 4.120 -0.009 0.000 0.299 382 V C 1.759 177.902 176.094 0.082 0.000 1.054 382 V CA 0.752 63.104 62.300 0.087 0.000 1.077 382 V CB 1.076 32.950 31.823 0.084 0.000 0.972 382 V HN 1.200 nan 8.190 nan 0.000 0.484 383 A N 3.452 126.308 122.820 0.059 0.000 2.131 383 A HA -0.126 4.189 4.320 -0.009 0.000 0.220 383 A C 2.192 179.796 177.584 0.032 0.000 1.158 383 A CA 1.768 53.829 52.037 0.040 0.000 0.665 383 A CB -0.551 18.465 19.000 0.026 0.000 0.795 383 A HN 1.081 nan 8.150 nan 0.000 0.460 384 S N -1.881 113.857 115.700 0.064 0.000 2.555 384 S HA 0.299 4.763 4.470 -0.009 0.000 0.230 384 S C 1.513 176.081 174.600 -0.053 0.000 0.978 384 S CA 1.070 59.283 58.200 0.022 0.000 0.934 384 S CB -0.503 62.839 63.200 0.236 0.000 0.766 384 S HN 1.895 nan 8.310 nan 0.000 0.533 385 G N 1.235 110.089 108.800 0.090 0.000 2.176 385 G HA2 -0.298 3.657 3.960 -0.009 0.000 0.253 385 G HA3 -0.298 3.657 3.960 -0.009 0.000 0.253 385 G C 0.114 175.214 174.900 0.332 0.000 0.979 385 G CA 0.017 45.205 45.100 0.148 0.000 0.641 385 G HN 0.669 nan 8.290 nan 0.000 0.530 386 R N 0.500 121.246 120.500 0.410 0.000 2.449 386 R HA 0.432 4.766 4.340 -0.009 0.000 0.296 386 R C 0.508 176.925 176.300 0.194 0.000 1.047 386 R CA 0.614 56.900 56.100 0.310 0.000 1.018 386 R CB 0.474 30.861 30.300 0.145 0.000 0.962 386 R HN 0.696 nan 8.270 nan 0.000 0.428 387 V N 1.418 121.435 119.914 0.172 0.000 2.680 387 V HA 0.401 4.516 4.120 -0.009 0.000 0.309 387 V C -0.509 175.656 176.094 0.117 0.000 1.052 387 V CA -1.088 61.267 62.300 0.091 0.000 0.908 387 V CB 1.867 33.677 31.823 -0.022 0.000 1.001 387 V HN 0.847 nan 8.190 nan 0.000 0.431 388 N N 2.502 121.253 118.700 0.085 0.000 2.462 388 N HA 0.357 5.092 4.740 -0.009 0.000 0.242 388 N C 0.691 176.125 175.510 -0.127 0.000 1.010 388 N CA -0.513 52.541 53.050 0.007 0.000 0.939 388 N CB 1.789 40.306 38.487 0.051 0.000 1.127 388 N HN 0.617 nan 8.380 nan 0.000 0.509 389 V N 3.636 123.444 119.914 -0.177 0.000 2.594 389 V HA -0.219 3.895 4.120 -0.009 0.000 0.253 389 V C 2.191 178.200 176.094 -0.141 0.000 1.069 389 V CA 2.108 64.295 62.300 -0.189 0.000 1.082 389 V CB -0.657 31.067 31.823 -0.165 0.000 0.680 389 V HN 0.860 nan 8.190 nan 0.000 0.469 390 A N 0.200 122.944 122.820 -0.127 0.000 2.125 390 A HA -0.044 4.270 4.320 -0.009 0.000 0.219 390 A C 2.195 179.665 177.584 -0.189 0.000 1.156 390 A CA 1.514 53.474 52.037 -0.128 0.000 0.671 390 A CB -0.671 18.278 19.000 -0.085 0.000 0.794 390 A HN 0.563 nan 8.150 nan 0.000 0.459 391 G N -1.412 107.297 108.800 -0.152 0.000 2.985 391 G HA2 0.321 4.276 3.960 -0.009 0.000 0.209 391 G HA3 0.321 4.276 3.960 -0.009 0.000 0.209 391 G C 0.480 175.311 174.900 -0.114 0.000 1.165 391 G CA -0.209 44.809 45.100 -0.136 0.000 0.776 391 G HN 0.456 nan 8.290 nan 0.000 0.541 392 M N 1.765 121.294 119.600 -0.119 0.000 2.300 392 M HA 0.394 4.868 4.480 -0.009 0.000 0.348 392 M C -0.017 176.244 176.300 -0.066 0.000 1.151 392 M CA -0.326 54.921 55.300 -0.088 0.000 1.046 392 M CB 2.105 34.640 32.600 -0.108 0.000 1.647 392 M HN 0.059 nan 8.290 nan 0.000 0.451 393 T N -1.209 113.321 114.554 -0.040 0.000 2.908 393 T HA 0.513 4.857 4.350 -0.009 0.000 0.290 393 T C -2.073 172.622 174.700 -0.009 0.000 1.034 393 T CA -1.903 60.180 62.100 -0.029 0.000 1.010 393 T CB 1.642 70.494 68.868 -0.027 0.000 1.068 393 T HN 0.447 nan 8.240 nan 0.000 0.481 394 P HA -0.125 nan 4.420 nan 0.000 0.218 394 P C 0.393 177.696 177.300 0.005 0.000 1.146 394 P CA 1.260 64.362 63.100 0.003 0.000 0.813 394 P CB 0.136 31.838 31.700 0.002 0.000 0.778 395 D N 0.333 120.735 120.400 0.003 0.000 2.103 395 D HA -0.126 4.509 4.640 -0.009 0.000 0.199 395 D C 1.659 177.966 176.300 0.012 0.000 0.978 395 D CA 1.378 55.382 54.000 0.007 0.000 0.829 395 D CB -0.568 40.236 40.800 0.006 0.000 0.981 395 D HN 0.294 nan 8.370 nan 0.000 0.464 396 N N -0.145 118.563 118.700 0.013 0.000 2.412 396 N HA -0.045 4.690 4.740 -0.009 0.000 0.184 396 N C 1.365 176.890 175.510 0.026 0.000 1.101 396 N CA 0.207 53.271 53.050 0.023 0.000 0.881 396 N CB -0.238 38.265 38.487 0.026 0.000 0.969 396 N HN 0.023 nan 8.380 nan 0.000 0.459 397 M N 1.047 120.661 119.600 0.024 0.000 2.088 397 M HA -0.125 4.349 4.480 -0.009 0.000 0.256 397 M C 1.934 178.251 176.300 0.028 0.000 1.071 397 M CA 1.849 57.172 55.300 0.040 0.000 1.097 397 M CB -0.737 31.884 32.600 0.035 0.000 1.315 397 M HN 0.347 nan 8.290 nan 0.000 0.406 398 A N 0.205 123.030 122.820 0.010 0.000 1.855 398 A HA -0.044 4.271 4.320 -0.009 0.000 0.215 398 A C -0.233 177.347 177.584 -0.007 0.000 1.191 398 A CA 1.549 53.582 52.037 -0.006 0.000 0.613 398 A CB -2.319 16.677 19.000 -0.006 0.000 0.829 398 A HN 0.497 nan 8.150 nan 0.000 0.442 399 P HA -0.191 nan 4.420 nan 0.000 0.216 399 P C 1.700 178.997 177.300 -0.006 0.000 1.150 399 P CA 1.518 64.626 63.100 0.013 0.000 0.843 399 P CB -0.235 31.490 31.700 0.043 0.000 0.787 400 L N 0.355 121.586 121.223 0.013 0.000 1.976 400 L HA -0.106 4.229 4.340 -0.009 0.000 0.209 400 L C 2.415 179.273 176.870 -0.019 0.000 1.071 400 L CA 1.908 56.758 54.840 0.018 0.000 0.746 400 L CB -1.675 40.417 42.059 0.056 0.000 0.890 400 L HN -0.059 nan 8.230 nan 0.000 0.432 401 C N 0.347 119.640 119.300 -0.012 0.000 2.411 401 C HA -0.118 4.337 4.460 -0.009 0.000 0.279 401 C C 2.605 177.513 174.990 -0.136 0.000 1.288 401 C CA 0.951 59.913 59.018 -0.092 0.000 1.764 401 C CB -1.118 26.543 27.740 -0.132 0.000 1.974 401 C HN 0.616 nan 8.230 nan 0.000 0.498 402 E N 0.793 120.921 120.200 -0.119 0.000 2.106 402 E HA -0.141 4.203 4.350 -0.009 0.000 0.192 402 E C 2.382 178.824 176.600 -0.264 0.000 0.984 402 E CA 1.298 57.614 56.400 -0.140 0.000 0.806 402 E CB -0.209 29.440 29.700 -0.086 0.000 0.750 402 E HN 0.711 nan 8.360 nan 0.000 0.458 403 A N 1.532 124.115 122.820 -0.394 0.000 1.873 403 A HA -0.134 4.181 4.320 -0.009 0.000 0.215 403 A C 2.189 179.478 177.584 -0.492 0.000 1.186 403 A CA 0.804 52.334 52.037 -0.845 0.000 0.616 403 A CB -0.565 17.960 19.000 -0.792 0.000 0.823 403 A HN 0.103 nan 8.150 nan 0.000 0.442 404 I N -0.152 120.280 120.570 -0.230 0.000 2.151 404 I HA -0.193 3.972 4.170 -0.009 0.000 0.243 404 I C 1.291 177.350 176.117 -0.096 0.000 1.080 404 I CA 0.718 61.958 61.300 -0.101 0.000 1.339 404 I CB -0.459 37.501 38.000 -0.067 0.000 1.039 404 I HN 0.095 nan 8.210 nan 0.000 0.409 408 V N -0.965 118.958 119.914 0.014 0.000 3.644 408 V HA 0.445 4.560 4.120 -0.009 0.000 0.267 408 V C 1.083 177.222 176.094 0.075 0.000 1.277 408 V CA -0.042 62.303 62.300 0.076 0.000 1.096 408 V CB -0.719 31.163 31.823 0.097 0.000 0.828 408 V HN 0.357 nan 8.190 nan 0.000 0.446 409 L N 0.000 121.267 121.223 0.074 0.000 2.949 409 L HA 0.000 4.335 4.340 -0.009 0.000 0.249 409 L CA 0.000 54.899 54.840 0.098 0.000 0.813 409 L CB 0.000 42.134 42.059 0.124 0.000 0.961 409 L HN 0.000 nan 8.230 nan 0.000 0.502