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 3n99_1_k DATA FIRST_RESID 0 DATA SEQUENCE HMRTNKDRLV RISVVGEIAP AKMRSPYSVT TEGTVRVIPV LGGITYNVKV DATA SEQUENCE GDSAYGWAGD HVEPGVSVMA RRKEEEIPLM TLSCIGNEVI VMSGDAKGSR DATA SEQUENCE GFVTGKHGGV NHVLVHFEEE VLGKLMVGDK ILIKAWGQGL KLLDHPDVKV DATA SEQUENCE MNIDPDLFEK LGIQEKNGKI HVPVVAKIPA HMMGSGIGAS SSASTDYDIM DATA SEQUENCE ASNPEDLGVA DLKLGDIVAI QDHDNSYGVG KYRKGAVSIG VVVHSACVSA DATA SEQUENCE GHGPGVVVIM TGDESKILPE EVERANISDY LV 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.359 175.328 0.051 0.000 0.993 0 H CA 0.000 56.058 56.048 0.017 0.000 1.023 0 H CB 0.000 29.773 29.762 0.018 0.000 1.292 1 M N 1.332 121.072 119.600 0.232 0.000 2.255 1 M HA 0.332 4.812 4.480 0.000 0.000 0.336 1 M C 0.253 176.649 176.300 0.160 0.000 1.135 1 M CA -0.043 55.375 55.300 0.197 0.000 1.145 1 M CB 0.762 33.509 32.600 0.244 0.000 1.473 1 M HN 0.306 nan 8.290 nan 0.000 0.462 2 R N 1.284 121.856 120.500 0.121 0.000 2.347 2 R HA 0.274 4.614 4.340 0.000 0.000 0.304 2 R C -0.106 176.232 176.300 0.063 0.000 1.072 2 R CA 0.070 56.217 56.100 0.077 0.000 0.980 2 R CB 0.607 30.933 30.300 0.042 0.000 0.986 2 R HN 0.783 nan 8.270 nan 0.000 0.448 3 T N -1.181 113.397 114.554 0.040 0.000 2.887 3 T HA 0.182 4.532 4.350 0.000 0.000 0.292 3 T C 0.421 175.119 174.700 -0.003 0.000 1.087 3 T CA -1.107 60.992 62.100 -0.001 0.000 1.009 3 T CB 1.386 70.231 68.868 -0.039 0.000 1.203 3 T HN 0.583 nan 8.240 nan 0.000 0.518 4 N N 0.219 118.905 118.700 -0.023 0.000 2.346 4 N HA 0.020 4.760 4.740 0.000 0.000 0.225 4 N C 1.060 176.574 175.510 0.007 0.000 1.144 4 N CA -0.475 52.572 53.050 -0.006 0.000 0.837 4 N CB -0.181 38.297 38.487 -0.014 0.000 1.069 4 N HN 0.934 nan 8.380 nan 0.000 0.487 5 K N -0.235 120.170 120.400 0.007 0.000 2.211 5 K HA -0.121 4.199 4.320 0.000 0.000 0.204 5 K C 0.217 176.915 176.600 0.163 0.000 1.047 5 K CA 1.290 57.603 56.287 0.043 0.000 0.935 5 K CB 0.024 32.536 32.500 0.021 0.000 0.728 5 K HN -0.077 nan 8.250 nan 0.000 0.452 6 D N 0.983 121.456 120.400 0.122 0.000 2.347 6 D HA -0.023 4.617 4.640 0.000 0.000 0.215 6 D C 1.348 177.708 176.300 0.102 0.000 0.976 6 D CA 0.612 54.685 54.000 0.122 0.000 0.884 6 D CB 0.135 40.984 40.800 0.081 0.000 0.915 6 D HN 0.336 nan 8.370 nan 0.000 0.526 7 R N -0.136 120.415 120.500 0.084 0.000 2.310 7 R HA 0.202 4.542 4.340 0.000 0.000 0.202 7 R C 0.576 176.930 176.300 0.089 0.000 0.933 7 R CA -0.051 56.090 56.100 0.068 0.000 1.054 7 R CB 0.408 30.733 30.300 0.040 0.000 0.985 7 R HN 0.080 nan 8.270 nan 0.000 0.489 8 L N 1.222 122.534 121.223 0.147 0.000 2.395 8 L HA 0.202 4.542 4.340 0.000 0.000 0.269 8 L C 0.051 177.063 176.870 0.237 0.000 1.133 8 L CA -0.575 54.374 54.840 0.181 0.000 0.812 8 L CB 1.286 43.463 42.059 0.197 0.000 1.125 8 L HN -0.181 nan 8.230 nan 0.000 0.452 9 V N 3.214 123.241 119.914 0.188 0.000 2.465 9 V HA 0.318 4.438 4.120 0.000 0.000 0.279 9 V C 0.233 176.458 176.094 0.217 0.000 1.045 9 V CA -0.528 61.861 62.300 0.148 0.000 0.938 9 V CB 1.326 33.202 31.823 0.089 0.000 0.986 9 V HN 0.663 nan 8.190 nan 0.000 0.467 10 R N 4.503 125.068 120.500 0.109 0.000 2.294 10 R HA 0.755 5.095 4.340 0.000 0.000 0.319 10 R C -1.146 175.171 176.300 0.028 0.000 0.984 10 R CA -0.380 55.750 56.100 0.049 0.000 0.861 10 R CB 1.073 31.225 30.300 -0.246 0.000 1.104 10 R HN 0.795 nan 8.270 nan 0.000 0.451 11 I N 2.575 123.181 120.570 0.059 0.000 2.802 11 I HA 0.255 4.425 4.170 0.000 0.000 0.298 11 I C -0.709 175.431 176.117 0.039 0.000 1.176 11 I CA -0.708 60.616 61.300 0.040 0.000 1.025 11 I CB 2.462 40.491 38.000 0.048 0.000 1.243 11 I HN 0.837 nan 8.210 nan 0.000 0.424 12 S N 5.793 121.507 115.700 0.024 0.000 2.488 12 S HA 0.451 4.921 4.470 0.000 0.000 0.278 12 S C -0.625 173.993 174.600 0.031 0.000 1.259 12 S CA -0.544 57.670 58.200 0.025 0.000 1.061 12 S CB 0.799 64.007 63.200 0.015 0.000 0.910 12 S HN 0.353 nan 8.310 nan 0.000 0.491 13 V N 4.676 124.612 119.914 0.037 0.000 2.448 13 V HA 0.530 4.650 4.120 0.000 0.000 0.295 13 V C -0.050 176.064 176.094 0.034 0.000 1.025 13 V CA -0.784 61.539 62.300 0.038 0.000 0.859 13 V CB 1.644 33.495 31.823 0.047 0.000 0.988 13 V HN 0.860 nan 8.190 nan 0.000 0.431 14 V N 5.005 124.936 119.914 0.028 0.000 2.630 14 V HA 1.038 5.158 4.120 0.000 0.000 0.305 14 V C 0.378 176.486 176.094 0.024 0.000 1.046 14 V CA 0.716 63.030 62.300 0.024 0.000 0.934 14 V CB 1.535 33.368 31.823 0.017 0.000 1.003 14 V HN 1.041 nan 8.190 nan 0.000 0.451 15 G N 4.671 113.484 108.800 0.021 0.000 2.731 15 G HA2 0.679 4.639 3.960 0.000 0.000 0.309 15 G HA3 0.679 4.639 3.960 0.000 0.000 0.309 15 G C -1.364 173.539 174.900 0.006 0.000 1.273 15 G CA -0.094 45.015 45.100 0.015 0.000 0.798 15 G HN 0.999 nan 8.290 nan 0.000 0.509 16 E N -1.186 119.010 120.200 -0.007 0.000 2.390 16 E HA 0.536 4.886 4.350 0.000 0.000 0.277 16 E C -1.077 175.497 176.600 -0.043 0.000 0.939 16 E CA -1.012 55.377 56.400 -0.020 0.000 0.769 16 E CB 2.129 31.817 29.700 -0.020 0.000 1.251 16 E HN 0.416 nan 8.360 nan 0.000 0.450 17 I N 1.891 122.431 120.570 -0.049 0.000 2.587 17 I HA 0.144 4.314 4.170 0.000 0.000 0.284 17 I C 0.536 176.593 176.117 -0.099 0.000 1.134 17 I CA -0.023 61.232 61.300 -0.075 0.000 1.410 17 I CB 0.469 38.425 38.000 -0.073 0.000 1.392 17 I HN 0.624 nan 8.210 nan 0.000 0.545 18 A N 10.092 132.812 122.820 -0.167 0.000 2.407 18 A HA 0.473 4.793 4.320 0.000 0.000 0.248 18 A C -2.128 175.385 177.584 -0.119 0.000 1.082 18 A CA -1.161 50.764 52.037 -0.186 0.000 0.785 18 A CB -0.219 18.500 19.000 -0.468 0.000 1.020 18 A HN 0.481 nan 8.150 nan 0.000 0.489 19 P HA 0.289 nan 4.420 nan 0.000 0.274 19 P C -0.165 177.127 177.300 -0.014 0.000 1.246 19 P CA -0.054 63.027 63.100 -0.032 0.000 0.795 19 P CB 0.586 32.279 31.700 -0.011 0.000 1.006 20 A N 2.360 125.174 122.820 -0.010 0.000 2.546 20 A HA 0.129 4.449 4.320 0.000 0.000 0.243 20 A C 0.308 177.902 177.584 0.017 0.000 1.063 20 A CA 0.433 52.473 52.037 0.006 0.000 0.757 20 A CB -0.583 18.418 19.000 0.001 0.000 0.991 20 A HN 0.441 nan 8.150 nan 0.000 0.503 21 K N 1.694 122.111 120.400 0.029 0.000 2.316 21 K HA 0.709 5.029 4.320 0.000 0.000 0.251 21 K C -1.140 175.454 176.600 -0.010 0.000 0.934 21 K CA -0.220 56.075 56.287 0.014 0.000 0.802 21 K CB 2.111 34.627 32.500 0.027 0.000 1.171 21 K HN 0.782 nan 8.250 nan 0.000 0.426 22 M N 2.399 121.987 119.600 -0.021 0.000 2.255 22 M HA 0.321 4.801 4.480 0.000 0.000 0.275 22 M C 0.342 176.623 176.300 -0.033 0.000 1.050 22 M CA -0.515 54.767 55.300 -0.030 0.000 0.978 22 M CB 2.301 34.883 32.600 -0.030 0.000 1.761 22 M HN 0.441 nan 8.290 nan 0.000 0.479 23 R N 0.323 120.801 120.500 -0.037 0.000 2.240 23 R HA 0.160 4.500 4.340 0.000 0.000 0.203 23 R C 0.522 176.811 176.300 -0.019 0.000 1.011 23 R CA 0.397 56.479 56.100 -0.030 0.000 1.007 23 R CB 0.511 30.789 30.300 -0.036 0.000 0.911 23 R HN 0.606 nan 8.270 nan 0.000 0.468 24 S N -0.777 114.911 115.700 -0.020 0.000 2.537 24 S HA 0.286 4.756 4.470 0.000 0.000 0.270 24 S C -2.234 172.329 174.600 -0.062 0.000 1.142 24 S CA -1.477 56.714 58.200 -0.016 0.000 0.870 24 S CB 1.925 65.149 63.200 0.041 0.000 1.112 24 S HN -0.178 nan 8.310 nan 0.000 0.466 25 P HA 0.023 nan 4.420 nan 0.000 0.220 25 P C -0.380 176.768 177.300 -0.254 0.000 1.148 25 P CA 1.055 63.989 63.100 -0.277 0.000 0.803 25 P CB -0.154 31.248 31.700 -0.496 0.000 0.782 26 Y N -0.196 120.107 120.300 0.005 0.000 2.323 26 Y HA 0.360 4.910 4.550 0.000 0.000 0.331 26 Y C 0.976 176.879 175.900 0.005 0.000 1.092 26 Y CA -0.783 57.322 58.100 0.008 0.000 1.150 26 Y CB 1.013 39.478 38.460 0.009 0.000 1.200 26 Y HN -0.260 nan 8.280 nan 0.000 0.472 27 S N 2.018 117.831 115.700 0.188 0.000 2.462 27 S HA 0.523 4.993 4.470 0.000 0.000 0.294 27 S C -0.649 174.009 174.600 0.097 0.000 1.144 27 S CA -0.816 57.450 58.200 0.110 0.000 1.088 27 S CB 1.009 64.262 63.200 0.087 0.000 1.009 27 S HN 0.346 nan 8.310 nan 0.000 0.484 28 V N 3.950 123.902 119.914 0.064 0.000 2.432 28 V HA 0.359 4.479 4.120 0.000 0.000 0.275 28 V C 0.933 177.055 176.094 0.047 0.000 1.043 28 V CA -0.702 61.623 62.300 0.041 0.000 0.925 28 V CB 1.050 32.893 31.823 0.032 0.000 0.985 28 V HN 1.025 nan 8.190 nan 0.000 0.466 29 T N 0.554 115.131 114.554 0.039 0.000 2.849 29 T HA 0.151 4.501 4.350 0.000 0.000 0.284 29 T C 1.463 176.192 174.700 0.048 0.000 1.004 29 T CA 0.207 62.335 62.100 0.047 0.000 1.021 29 T CB 1.216 70.108 68.868 0.040 0.000 1.013 29 T HN 0.860 nan 8.240 nan 0.000 0.527 30 T N -1.473 113.116 114.554 0.057 0.000 2.929 30 T HA -0.082 4.268 4.350 0.000 0.000 0.271 30 T C 1.193 175.916 174.700 0.039 0.000 1.085 30 T CA 1.093 63.226 62.100 0.056 0.000 1.125 30 T CB -0.532 68.372 68.868 0.061 0.000 0.874 30 T HN 0.691 nan 8.240 nan 0.000 0.494 31 E N 1.129 121.348 120.200 0.032 0.000 2.502 31 E HA 0.359 4.709 4.350 0.000 0.000 0.194 31 E C 1.507 178.115 176.600 0.013 0.000 1.062 31 E CA 0.511 56.924 56.400 0.021 0.000 0.867 31 E CB -0.523 29.188 29.700 0.019 0.000 0.888 31 E HN 0.656 nan 8.360 nan 0.000 0.510 32 G N 1.274 110.082 108.800 0.013 0.000 2.198 32 G HA2 -0.286 3.674 3.960 0.000 0.000 0.257 32 G HA3 -0.286 3.674 3.960 0.000 0.000 0.257 32 G C 0.395 175.286 174.900 -0.016 0.000 1.042 32 G CA 0.595 45.696 45.100 0.001 0.000 0.791 32 G HN 0.386 nan 8.290 nan 0.000 0.502 33 T N -2.911 111.636 114.554 -0.013 0.000 2.948 33 T HA 0.837 5.187 4.350 0.000 0.000 0.285 33 T C 0.210 174.886 174.700 -0.040 0.000 1.019 33 T CA -0.304 61.777 62.100 -0.031 0.000 1.013 33 T CB 2.617 71.478 68.868 -0.011 0.000 1.117 33 T HN 1.621 nan 8.240 nan 0.000 0.533 34 V N -0.750 119.114 119.914 -0.082 0.000 2.628 34 V HA 0.841 4.961 4.120 0.000 0.000 0.306 34 V C -0.615 175.502 176.094 0.038 0.000 1.045 34 V CA -1.262 60.992 62.300 -0.076 0.000 0.905 34 V CB 1.289 32.882 31.823 -0.383 0.000 0.997 34 V HN 1.017 nan 8.190 nan 0.000 0.436 35 R N 2.368 122.951 120.500 0.138 0.000 2.750 35 R HA 0.766 5.106 4.340 0.000 0.000 0.281 35 R C -1.527 174.905 176.300 0.219 0.000 0.972 35 R CA -0.886 55.311 56.100 0.162 0.000 0.912 35 R CB 2.698 33.061 30.300 0.104 0.000 1.187 35 R HN 0.638 nan 8.270 nan 0.000 0.464 36 V N 5.137 125.152 119.914 0.169 0.000 2.304 36 V HA 0.376 4.496 4.120 0.000 0.000 0.269 36 V C 0.007 176.137 176.094 0.060 0.000 1.036 36 V CA -0.213 62.139 62.300 0.085 0.000 0.840 36 V CB 0.089 31.927 31.823 0.025 0.000 1.036 36 V HN 0.566 nan 8.190 nan 0.000 0.466 37 I N 2.931 123.535 120.570 0.057 0.000 2.969 37 I HA 0.756 4.926 4.170 0.000 0.000 0.307 37 I C -2.836 173.306 176.117 0.042 0.000 1.149 37 I CA -2.811 58.523 61.300 0.057 0.000 1.008 37 I CB 2.383 40.429 38.000 0.076 0.000 1.232 37 I HN 0.252 nan 8.210 nan 0.000 0.435 38 P HA 0.307 nan 4.420 nan 0.000 0.270 38 P C -0.293 177.025 177.300 0.029 0.000 1.223 38 P CA -0.208 62.909 63.100 0.028 0.000 0.785 38 P CB 1.216 32.932 31.700 0.027 0.000 0.923 39 V N 0.296 120.221 119.914 0.018 0.000 6.943 39 V HA 0.358 4.478 4.120 0.000 0.000 0.278 39 V C 0.352 176.458 176.094 0.020 0.000 1.688 39 V CA -0.427 61.886 62.300 0.023 0.000 0.601 39 V CB -0.502 31.325 31.823 0.006 0.000 1.621 39 V HN 0.391 nan 8.190 nan 0.000 0.359 40 L N -0.205 121.033 121.223 0.024 0.000 2.397 40 L HA 1.062 5.402 4.340 0.000 0.000 0.266 40 L C 0.413 177.340 176.870 0.095 0.000 1.040 40 L CA 0.177 55.054 54.840 0.063 0.000 0.800 40 L CB 0.048 42.151 42.059 0.073 0.000 1.324 40 L HN 1.192 nan 8.230 nan 0.000 0.469 41 G N -1.918 106.987 108.800 0.176 0.000 2.725 41 G HA2 0.419 4.379 3.960 0.000 0.000 0.220 41 G HA3 0.419 4.379 3.960 0.000 0.000 0.220 41 G C 0.236 175.120 174.900 -0.026 0.000 1.357 41 G CA -0.231 44.932 45.100 0.105 0.000 0.866 41 G HN 2.680 nan 8.290 nan 0.000 0.548 42 G N -1.814 106.934 108.800 -0.086 0.000 2.796 42 G HA2 0.186 4.146 3.960 0.000 0.000 0.226 42 G HA3 0.186 4.146 3.960 0.000 0.000 0.226 42 G C -0.082 174.723 174.900 -0.159 0.000 1.381 42 G CA 0.131 45.166 45.100 -0.108 0.000 0.867 42 G HN 1.756 nan 8.290 nan 0.000 0.552 43 I N 1.241 121.668 120.570 -0.238 0.000 2.301 43 I HA 0.339 4.509 4.170 0.000 0.000 0.292 43 I C 0.681 176.456 176.117 -0.570 0.000 1.046 43 I CA -0.127 60.931 61.300 -0.403 0.000 1.282 43 I CB 1.316 38.999 38.000 -0.529 0.000 1.409 43 I HN 0.425 nan 8.210 nan 0.000 0.484 44 T N 6.222 120.543 114.554 -0.389 0.000 2.738 44 T HA 0.206 4.556 4.350 0.000 0.000 0.298 44 T C 0.676 175.204 174.700 -0.286 0.000 0.962 44 T CA -0.106 61.816 62.100 -0.297 0.000 0.972 44 T CB 0.393 69.143 68.868 -0.196 0.000 0.928 44 T HN 0.322 nan 8.240 nan 0.000 0.474 45 Y N 2.138 122.402 120.300 -0.060 0.000 2.420 45 Y HA 0.046 4.596 4.550 0.000 0.000 0.292 45 Y C 2.081 177.958 175.900 -0.037 0.000 1.119 45 Y CA 0.307 58.384 58.100 -0.038 0.000 1.229 45 Y CB 0.208 38.654 38.460 -0.024 0.000 1.026 45 Y HN 0.593 nan 8.280 nan 0.000 0.554 46 N N -0.973 117.762 118.700 0.058 0.000 2.299 46 N HA 0.148 4.888 4.740 0.000 0.000 0.246 46 N C -1.137 174.294 175.510 -0.132 0.000 1.254 46 N CA 0.188 53.258 53.050 0.032 0.000 0.879 46 N CB 0.167 38.708 38.487 0.091 0.000 1.214 46 N HN -0.042 nan 8.380 nan 0.000 0.510 47 V N 1.332 121.097 119.914 -0.247 0.000 2.525 47 V HA 0.472 4.592 4.120 0.000 0.000 0.299 47 V C -0.446 175.560 176.094 -0.147 0.000 1.034 47 V CA -0.763 61.292 62.300 -0.409 0.000 0.863 47 V CB 1.880 33.232 31.823 -0.785 0.000 0.999 47 V HN 0.382 nan 8.190 nan 0.000 0.423 48 K N 2.773 123.162 120.400 -0.018 0.000 2.509 48 K HA 0.763 5.083 4.320 0.000 0.000 0.266 48 K C -1.063 175.586 176.600 0.083 0.000 0.987 48 K CA -0.903 55.428 56.287 0.073 0.000 0.868 48 K CB 2.440 35.031 32.500 0.151 0.000 1.421 48 K HN 0.305 nan 8.250 nan 0.000 0.444 49 V N 1.323 121.294 119.914 0.094 0.000 2.617 49 V HA 0.274 4.394 4.120 0.000 0.000 0.304 49 V C 1.043 177.144 176.094 0.012 0.000 1.040 49 V CA 2.505 64.826 62.300 0.035 0.000 1.149 49 V CB -0.184 31.639 31.823 -0.001 0.000 0.914 49 V HN 1.138 nan 8.190 nan 0.000 0.487 50 G N 4.522 113.332 108.800 0.017 0.000 2.259 50 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 50 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 50 G C 0.021 174.962 174.900 0.069 0.000 1.001 50 G CA 0.139 45.250 45.100 0.018 0.000 0.627 50 G HN 0.730 nan 8.290 nan 0.000 0.501 51 D N 0.767 121.242 120.400 0.125 0.000 2.358 51 D HA 0.505 5.145 4.640 0.000 0.000 0.244 51 D C 0.749 177.181 176.300 0.219 0.000 1.163 51 D CA 0.471 54.600 54.000 0.215 0.000 0.945 51 D CB 1.266 42.286 40.800 0.366 0.000 1.152 51 D HN 0.189 nan 8.370 nan 0.000 0.451 52 S N -0.331 115.508 115.700 0.231 0.000 2.560 52 S HA 0.197 4.667 4.470 0.000 0.000 0.284 52 S C 1.095 175.879 174.600 0.308 0.000 1.327 52 S CA -0.155 58.164 58.200 0.198 0.000 1.055 52 S CB 0.720 63.973 63.200 0.088 0.000 0.868 52 S HN 0.426 nan 8.310 nan 0.000 0.506 53 A N 4.654 127.590 122.820 0.193 0.000 2.066 53 A HA 0.160 4.481 4.320 0.000 0.000 0.218 53 A C 0.190 177.746 177.584 -0.046 0.000 1.157 53 A CA 0.880 52.947 52.037 0.050 0.000 0.670 53 A CB -0.304 18.604 19.000 -0.155 0.000 0.804 53 A HN 0.817 nan 8.150 nan 0.000 0.453 54 Y N -2.209 118.149 120.300 0.098 0.000 2.496 54 Y HA 0.503 5.053 4.550 0.000 0.000 0.331 54 Y C 1.447 177.268 175.900 -0.130 0.000 1.140 54 Y CA -0.160 57.953 58.100 0.022 0.000 1.166 54 Y CB 1.343 39.794 38.460 -0.015 0.000 1.249 54 Y HN 0.263 nan 8.280 nan 0.000 0.479 55 G N -0.316 108.509 108.800 0.042 0.000 2.143 55 G HA2 -0.278 3.682 3.960 0.000 0.000 0.249 55 G HA3 -0.278 3.682 3.960 0.000 0.000 0.249 55 G C -0.619 174.108 174.900 -0.289 0.000 0.981 55 G CA -0.436 44.574 45.100 -0.150 0.000 0.665 55 G HN 0.559 nan 8.290 nan 0.000 0.528 56 W N 0.067 121.394 121.300 0.045 0.000 2.376 56 W HA 0.666 5.326 4.660 0.000 0.000 0.322 56 W C 0.624 177.163 176.519 0.033 0.000 1.160 56 W CA -0.428 56.937 57.345 0.034 0.000 1.218 56 W CB 1.350 30.823 29.460 0.022 0.000 1.205 56 W HN 0.453 nan 8.180 nan 0.000 0.559 57 A N 3.137 126.125 122.820 0.280 0.000 2.990 57 A HA 0.620 4.940 4.320 0.000 0.000 0.282 57 A C 0.253 177.941 177.584 0.173 0.000 1.688 57 A CA 0.328 52.471 52.037 0.176 0.000 1.391 57 A CB -0.930 18.149 19.000 0.133 0.000 1.112 57 A HN 0.761 nan 8.150 nan 0.000 0.588 58 G N -0.057 108.843 108.800 0.166 0.000 2.523 58 G HA2 0.487 4.447 3.960 0.000 0.000 0.291 58 G HA3 0.487 4.447 3.960 0.000 0.000 0.291 58 G C -2.133 172.823 174.900 0.094 0.000 1.450 58 G CA -0.498 44.673 45.100 0.119 0.000 0.790 58 G HN 0.382 nan 8.290 nan 0.000 0.496 59 D N -1.822 118.620 120.400 0.071 0.000 2.787 59 D HA 0.528 5.168 4.640 0.000 0.000 0.246 59 D C 0.210 176.566 176.300 0.093 0.000 1.150 59 D CA -0.366 53.677 54.000 0.071 0.000 0.864 59 D CB 0.882 41.747 40.800 0.108 0.000 1.481 59 D HN 0.669 nan 8.370 nan 0.000 0.509 60 H N 0.567 119.584 119.070 -0.089 0.000 2.776 60 H HA -0.158 4.398 4.556 0.000 0.000 0.300 60 H C -0.262 174.952 175.328 -0.190 0.000 1.161 60 H CA 0.642 56.533 56.048 -0.261 0.000 1.147 60 H CB -1.329 28.262 29.762 -0.286 0.000 1.366 60 H HN 0.086 nan 8.280 nan 0.000 0.397 61 V N 0.828 120.731 119.914 -0.018 0.000 2.585 61 V HA -0.020 4.100 4.120 0.000 0.000 0.296 61 V C 0.999 177.069 176.094 -0.040 0.000 1.035 61 V CA 0.539 62.810 62.300 -0.048 0.000 1.084 61 V CB 1.009 32.755 31.823 -0.127 0.000 0.953 61 V HN 0.337 nan 8.190 nan 0.000 0.483 62 E N 7.044 127.232 120.200 -0.020 0.000 2.109 62 E HA 0.324 4.674 4.350 0.000 0.000 0.278 62 E C -2.405 174.177 176.600 -0.030 0.000 0.954 62 E CA -1.867 54.548 56.400 0.025 0.000 0.779 62 E CB 1.441 31.201 29.700 0.099 0.000 1.093 62 E HN 0.520 nan 8.360 nan 0.000 0.401 63 P HA -0.004 nan 4.420 nan 0.000 0.269 63 P C 0.721 178.011 177.300 -0.017 0.000 1.209 63 P CA 0.503 63.575 63.100 -0.046 0.000 0.776 63 P CB 0.903 32.603 31.700 0.001 0.000 0.876 64 G N 1.676 110.454 108.800 -0.037 0.000 2.527 64 G HA2 -0.217 3.744 3.960 0.000 0.000 0.268 64 G HA3 -0.217 3.744 3.960 0.000 0.000 0.268 64 G C -0.799 174.075 174.900 -0.044 0.000 1.175 64 G CA 0.031 45.119 45.100 -0.019 0.000 0.962 64 G HN 0.579 nan 8.290 nan 0.000 0.560 65 V N 1.150 121.076 119.914 0.020 0.000 2.370 65 V HA 0.594 4.714 4.120 0.000 0.000 0.283 65 V C 0.416 176.512 176.094 0.004 0.000 1.023 65 V CA 0.018 62.331 62.300 0.021 0.000 0.857 65 V CB 1.403 33.332 31.823 0.176 0.000 0.985 65 V HN 0.837 nan 8.190 nan 0.000 0.443 66 S N 3.995 119.656 115.700 -0.064 0.000 2.513 66 S HA 0.567 5.037 4.470 0.000 0.000 0.276 66 S C -0.211 174.271 174.600 -0.196 0.000 1.254 66 S CA -0.450 57.673 58.200 -0.129 0.000 1.053 66 S CB 1.388 64.454 63.200 -0.224 0.000 0.958 66 S HN 0.485 nan 8.310 nan 0.000 0.491 67 V N 5.483 125.308 119.914 -0.149 0.000 2.448 67 V HA 0.479 4.599 4.120 0.000 0.000 0.295 67 V C 0.084 176.113 176.094 -0.109 0.000 1.025 67 V CA -0.723 61.516 62.300 -0.102 0.000 0.859 67 V CB 1.215 33.037 31.823 -0.002 0.000 0.988 67 V HN 0.959 nan 8.190 nan 0.000 0.431 68 M N 3.650 123.185 119.600 -0.108 0.000 2.706 68 M HA 0.969 5.449 4.480 0.000 0.000 0.304 68 M C 0.043 176.358 176.300 0.025 0.000 1.217 68 M CA -0.530 54.778 55.300 0.013 0.000 0.922 68 M CB 1.712 34.332 32.600 0.033 0.000 1.637 68 M HN 0.532 nan 8.290 nan 0.000 0.492 69 A N 0.930 123.778 122.820 0.048 0.000 2.366 69 A HA 0.368 4.688 4.320 0.000 0.000 0.249 69 A C 0.784 178.380 177.584 0.020 0.000 1.084 69 A CA -0.552 51.503 52.037 0.031 0.000 0.794 69 A CB 0.287 19.307 19.000 0.033 0.000 1.034 69 A HN 1.012 nan 8.150 nan 0.000 0.491 70 R N -0.080 120.428 120.500 0.014 0.000 2.189 70 R HA -0.027 4.313 4.340 0.000 0.000 0.223 70 R C 0.395 176.700 176.300 0.009 0.000 1.092 70 R CA 1.548 57.653 56.100 0.008 0.000 0.989 70 R CB -0.155 30.148 30.300 0.006 0.000 0.876 70 R HN 0.830 nan 8.270 nan 0.000 0.457 71 R N -1.822 118.685 120.500 0.011 0.000 2.728 71 R HA 0.176 4.516 4.340 0.000 0.000 0.274 71 R C -0.291 176.016 176.300 0.011 0.000 1.032 71 R CA -0.839 55.266 56.100 0.009 0.000 0.866 71 R CB 0.686 30.990 30.300 0.007 0.000 1.263 71 R HN -0.287 nan 8.270 nan 0.000 0.475 72 K N 1.032 121.437 120.400 0.008 0.000 2.074 72 K HA -0.190 4.131 4.320 0.000 0.000 0.209 72 K C 0.854 177.459 176.600 0.008 0.000 1.048 72 K CA 2.515 58.807 56.287 0.007 0.000 0.926 72 K CB -0.022 32.480 32.500 0.003 0.000 0.713 72 K HN 0.649 nan 8.250 nan 0.000 0.444 73 E N 0.428 120.632 120.200 0.008 0.000 2.338 73 E HA -0.126 4.224 4.350 0.000 0.000 0.197 73 E C 1.062 177.669 176.600 0.011 0.000 1.007 73 E CA 1.211 57.616 56.400 0.008 0.000 0.849 73 E CB 0.104 29.808 29.700 0.007 0.000 0.774 73 E HN 0.478 nan 8.360 nan 0.000 0.506 74 E N 0.173 120.381 120.200 0.013 0.000 2.479 74 E HA 0.001 4.351 4.350 0.000 0.000 0.193 74 E C 1.118 177.731 176.600 0.022 0.000 1.049 74 E CA -0.054 56.357 56.400 0.017 0.000 0.870 74 E CB 0.245 29.956 29.700 0.017 0.000 0.944 74 E HN 0.328 nan 8.360 nan 0.000 0.492 75 E N 0.705 120.917 120.200 0.021 0.000 2.046 75 E HA -0.130 4.220 4.350 0.000 0.000 0.190 75 E C 1.926 178.541 176.600 0.025 0.000 0.982 75 E CA 0.741 57.156 56.400 0.025 0.000 0.800 75 E CB 0.085 29.795 29.700 0.017 0.000 0.756 75 E HN 0.266 nan 8.360 nan 0.000 0.449 76 I N 1.546 122.128 120.570 0.020 0.000 2.179 76 I HA -0.189 3.981 4.170 0.000 0.000 0.242 76 I C -0.721 175.411 176.117 0.025 0.000 1.088 76 I CA 0.950 62.262 61.300 0.020 0.000 1.357 76 I CB -1.110 36.899 38.000 0.016 0.000 1.051 76 I HN 0.121 nan 8.210 nan 0.000 0.409 77 P HA -0.157 nan 4.420 nan 0.000 0.217 77 P C 1.914 179.235 177.300 0.035 0.000 1.151 77 P CA 1.105 64.222 63.100 0.029 0.000 0.828 77 P CB -0.060 31.656 31.700 0.027 0.000 0.788 78 L N -0.726 120.519 121.223 0.037 0.000 1.990 78 L HA -0.153 4.187 4.340 0.000 0.000 0.213 78 L C 2.299 179.199 176.870 0.050 0.000 1.072 78 L CA 2.268 57.135 54.840 0.045 0.000 0.755 78 L CB -1.288 40.799 42.059 0.047 0.000 0.889 78 L HN -0.148 nan 8.230 nan 0.000 0.432 79 M N -1.742 117.887 119.600 0.047 0.000 2.388 79 M HA -0.028 4.452 4.480 0.000 0.000 0.265 79 M C 2.024 178.351 176.300 0.045 0.000 1.088 79 M CA 1.346 56.678 55.300 0.052 0.000 1.134 79 M CB -1.253 31.375 32.600 0.046 0.000 1.384 79 M HN 0.290 nan 8.290 nan 0.000 0.447 80 T N 0.678 115.254 114.554 0.036 0.000 2.901 80 T HA 0.127 4.478 4.350 0.000 0.000 0.252 80 T C 1.986 176.704 174.700 0.029 0.000 1.035 80 T CA 0.737 62.855 62.100 0.029 0.000 1.142 80 T CB 0.014 68.896 68.868 0.024 0.000 0.869 80 T HN 0.264 nan 8.240 nan 0.000 0.442 81 L N 0.971 122.216 121.223 0.037 0.000 2.270 81 L HA 0.154 4.494 4.340 0.000 0.000 0.210 81 L C 0.843 177.743 176.870 0.051 0.000 1.104 81 L CA 0.189 55.055 54.840 0.042 0.000 0.804 81 L CB -0.278 41.812 42.059 0.050 0.000 0.937 81 L HN 0.061 nan 8.230 nan 0.000 0.450 82 S N -0.022 115.711 115.700 0.055 0.000 2.498 82 S HA 0.132 4.602 4.470 0.000 0.000 0.281 82 S C -0.066 174.567 174.600 0.055 0.000 1.265 82 S CA -0.445 57.794 58.200 0.064 0.000 1.071 82 S CB 0.330 63.570 63.200 0.066 0.000 0.894 82 S HN 0.193 nan 8.310 nan 0.000 0.491 83 C N 3.827 123.161 119.300 0.057 0.000 2.454 83 C HA 0.498 4.958 4.460 0.000 0.000 0.336 83 C C 0.753 175.775 174.990 0.053 0.000 1.189 83 C CA -1.079 57.959 59.018 0.033 0.000 1.877 83 C CB 0.223 27.957 27.740 -0.009 0.000 2.348 83 C HN 0.761 nan 8.230 nan 0.000 0.508 84 I N 2.691 123.286 120.570 0.041 0.000 2.668 84 I HA 0.322 4.492 4.170 0.000 0.000 0.285 84 I C 1.376 177.524 176.117 0.051 0.000 1.168 84 I CA 1.765 63.096 61.300 0.051 0.000 1.424 84 I CB 0.031 38.055 38.000 0.039 0.000 1.377 84 I HN 1.100 nan 8.210 nan 0.000 0.560 85 G N 4.396 113.246 108.800 0.084 0.000 2.213 85 G HA2 -0.250 3.710 3.960 0.000 0.000 0.226 85 G HA3 -0.250 3.710 3.960 0.000 0.000 0.226 85 G C 0.214 175.259 174.900 0.241 0.000 0.992 85 G CA -0.391 44.761 45.100 0.087 0.000 0.632 85 G HN 0.659 nan 8.290 nan 0.000 0.511 86 N N 1.108 119.941 118.700 0.222 0.000 2.479 86 N HA 0.361 5.101 4.740 0.000 0.000 0.257 86 N C 0.145 175.814 175.510 0.266 0.000 1.232 86 N CA 0.064 53.266 53.050 0.253 0.000 0.920 86 N CB 0.602 39.202 38.487 0.187 0.000 1.105 86 N HN 0.509 nan 8.380 nan 0.000 0.444 87 E N 1.411 121.742 120.200 0.220 0.000 2.360 87 E HA 0.175 4.525 4.350 0.000 0.000 0.269 87 E C -1.221 175.373 176.600 -0.010 0.000 1.022 87 E CA -0.437 56.000 56.400 0.063 0.000 0.887 87 E CB 0.679 30.413 29.700 0.058 0.000 0.990 87 E HN 0.140 nan 8.360 nan 0.000 0.426 88 V N 5.857 125.701 119.914 -0.117 0.000 2.656 88 V HA 0.448 4.568 4.120 0.000 0.000 0.307 88 V C -0.357 175.739 176.094 0.004 0.000 1.051 88 V CA -0.725 61.541 62.300 -0.057 0.000 0.893 88 V CB 1.590 33.340 31.823 -0.123 0.000 0.999 88 V HN 0.581 nan 8.190 nan 0.000 0.426 89 I N 3.631 124.240 120.570 0.065 0.000 2.498 89 I HA 0.454 4.624 4.170 0.000 0.000 0.290 89 I C -0.346 175.825 176.117 0.091 0.000 1.032 89 I CA -0.902 60.446 61.300 0.080 0.000 1.073 89 I CB 2.217 40.232 38.000 0.026 0.000 1.251 89 I HN 0.271 nan 8.210 nan 0.000 0.426 90 V N 6.654 126.610 119.914 0.070 0.000 2.508 90 V HA 0.155 4.275 4.120 0.000 0.000 0.281 90 V C 0.854 176.934 176.094 -0.023 0.000 1.041 90 V CA 0.039 62.329 62.300 -0.016 0.000 1.016 90 V CB 1.164 32.893 31.823 -0.157 0.000 0.984 90 V HN 0.705 nan 8.190 nan 0.000 0.478 91 M N 3.501 123.089 119.600 -0.020 0.000 2.313 91 M HA 0.232 4.712 4.480 0.000 0.000 0.273 91 M C 0.455 176.740 176.300 -0.025 0.000 1.049 91 M CA 0.272 55.562 55.300 -0.017 0.000 1.004 91 M CB 0.259 32.856 32.600 -0.005 0.000 1.461 91 M HN 0.837 nan 8.290 nan 0.000 0.514 92 S N -1.666 114.012 115.700 -0.037 0.000 2.688 92 S HA 0.850 5.320 4.470 0.000 0.000 0.275 92 S C 0.146 174.715 174.600 -0.051 0.000 1.175 92 S CA -0.054 58.123 58.200 -0.037 0.000 0.818 92 S CB 1.620 64.802 63.200 -0.030 0.000 1.157 92 S HN 0.568 nan 8.310 nan 0.000 0.482 93 G N 0.986 109.759 108.800 -0.045 0.000 2.693 93 G HA2 -0.152 3.808 3.960 0.000 0.000 0.226 93 G HA3 -0.152 3.808 3.960 0.000 0.000 0.226 93 G C -0.159 174.708 174.900 -0.055 0.000 1.354 93 G CA 0.385 45.455 45.100 -0.050 0.000 0.873 93 G HN 0.787 nan 8.290 nan 0.000 0.562 94 D N 0.269 120.634 120.400 -0.059 0.000 2.269 94 D HA 0.163 4.803 4.640 0.000 0.000 0.208 94 D C 2.319 178.576 176.300 -0.071 0.000 0.963 94 D CA 1.498 55.465 54.000 -0.056 0.000 0.864 94 D CB -0.187 40.584 40.800 -0.049 0.000 0.936 94 D HN 0.885 nan 8.370 nan 0.000 0.505 95 A N 0.428 123.186 122.820 -0.103 0.000 2.379 95 A HA 0.043 4.363 4.320 0.000 0.000 0.236 95 A C 0.913 178.427 177.584 -0.117 0.000 1.272 95 A CA -0.343 51.615 52.037 -0.132 0.000 0.886 95 A CB -0.247 18.617 19.000 -0.226 0.000 0.962 95 A HN -0.043 nan 8.150 nan 0.000 0.504 96 K N 0.124 120.473 120.400 -0.084 0.000 2.548 96 K HA 0.128 4.448 4.320 0.000 0.000 0.277 96 K C 1.339 177.909 176.600 -0.048 0.000 1.001 96 K CA 1.340 57.590 56.287 -0.061 0.000 1.102 96 K CB -0.153 32.320 32.500 -0.044 0.000 0.848 96 K HN 0.868 nan 8.250 nan 0.000 0.487 97 G N 2.121 110.900 108.800 -0.036 0.000 2.253 97 G HA2 -0.281 3.679 3.960 0.000 0.000 0.251 97 G HA3 -0.281 3.679 3.960 0.000 0.000 0.251 97 G C 0.052 174.944 174.900 -0.014 0.000 0.998 97 G CA 0.268 45.356 45.100 -0.021 0.000 0.621 97 G HN 0.666 nan 8.290 nan 0.000 0.524 98 S N 1.078 116.760 115.700 -0.031 0.000 2.568 98 S HA 0.507 4.977 4.470 0.000 0.000 0.282 98 S C 0.655 175.313 174.600 0.097 0.000 1.338 98 S CA 0.163 58.362 58.200 -0.002 0.000 1.045 98 S CB 0.752 63.894 63.200 -0.097 0.000 0.873 98 S HN 0.580 nan 8.310 nan 0.000 0.516 99 R N 0.650 121.218 120.500 0.114 0.000 2.637 99 R HA 0.713 5.053 4.340 0.000 0.000 0.291 99 R C 0.303 176.571 176.300 -0.053 0.000 0.963 99 R CA -0.667 55.453 56.100 0.033 0.000 0.901 99 R CB 2.019 32.258 30.300 -0.101 0.000 1.160 99 R HN 0.724 nan 8.270 nan 0.000 0.457 100 G N 1.126 109.681 108.800 -0.408 0.000 2.870 100 G HA2 0.684 4.644 3.960 0.000 0.000 0.299 100 G HA3 0.684 4.644 3.960 0.000 0.000 0.299 100 G C -1.687 172.649 174.900 -0.940 0.000 1.324 100 G CA -0.439 44.150 45.100 -0.851 0.000 0.808 100 G HN 0.274 nan 8.290 nan 0.000 0.535 101 F N -0.578 119.226 119.950 -0.244 0.000 2.565 101 F HA 0.518 5.045 4.527 0.000 0.000 0.313 101 F C 0.265 176.001 175.800 -0.107 0.000 1.091 101 F CA -0.899 57.040 58.000 -0.102 0.000 0.915 101 F CB 2.349 41.337 39.000 -0.020 0.000 1.208 101 F HN 0.227 nan 8.300 nan 0.000 0.453 102 V N 1.849 121.864 119.914 0.169 0.000 2.521 102 V HA 0.129 4.249 4.120 0.000 0.000 0.286 102 V C 0.924 177.086 176.094 0.113 0.000 1.034 102 V CA 0.676 63.035 62.300 0.099 0.000 1.045 102 V CB 0.894 32.773 31.823 0.094 0.000 0.974 102 V HN 1.025 nan 8.190 nan 0.000 0.480 103 T N 0.905 115.512 114.554 0.088 0.000 3.014 103 T HA 0.496 4.846 4.350 0.000 0.000 0.250 103 T C 0.680 175.417 174.700 0.062 0.000 1.060 103 T CA 0.481 62.625 62.100 0.073 0.000 1.040 103 T CB 0.562 69.474 68.868 0.074 0.000 0.971 103 T HN 1.111 nan 8.240 nan 0.000 0.497 104 G N 0.733 109.577 108.800 0.074 0.000 2.340 104 G HA2 0.520 4.480 3.960 0.000 0.000 0.299 104 G HA3 0.520 4.480 3.960 0.000 0.000 0.299 104 G C -2.301 172.663 174.900 0.107 0.000 1.291 104 G CA -0.750 44.399 45.100 0.080 0.000 0.841 104 G HN 0.580 nan 8.290 nan 0.000 0.500 105 K N -0.797 119.683 120.400 0.133 0.000 2.562 105 K HA 0.591 4.911 4.320 0.000 0.000 0.267 105 K C -1.989 174.763 176.600 0.253 0.000 0.938 105 K CA -1.003 55.388 56.287 0.174 0.000 0.840 105 K CB 2.269 34.848 32.500 0.130 0.000 1.390 105 K HN 0.760 nan 8.250 nan 0.000 0.428 106 H N 0.755 119.909 119.070 0.140 0.000 2.823 106 H HA 0.352 4.908 4.556 0.000 0.000 0.332 106 H C -0.543 174.832 175.328 0.080 0.000 0.980 106 H CA -0.781 55.357 56.048 0.151 0.000 1.286 106 H CB 1.623 31.482 29.762 0.161 0.000 1.541 106 H HN 0.906 nan 8.280 nan 0.000 0.521 107 G N 1.944 110.852 108.800 0.180 0.000 2.572 107 G HA2 0.435 4.395 3.960 0.000 0.000 0.261 107 G HA3 0.435 4.395 3.960 0.000 0.000 0.261 107 G C 0.668 175.456 174.900 -0.187 0.000 1.197 107 G CA 0.381 45.479 45.100 -0.003 0.000 0.870 107 G HN 1.035 nan 8.290 nan 0.000 0.548 108 G N -0.828 107.879 108.800 -0.155 0.000 4.045 108 G HA2 -0.214 3.746 3.960 0.000 0.000 0.261 108 G HA3 -0.214 3.746 3.960 0.000 0.000 0.261 108 G C 1.585 176.334 174.900 -0.251 0.000 1.772 108 G CA 1.360 46.347 45.100 -0.189 0.000 1.264 108 G HN 1.966 nan 8.290 nan 0.000 0.609 109 V N -0.906 118.750 119.914 -0.429 0.000 2.913 109 V HA 0.164 4.284 4.120 0.000 0.000 0.260 109 V C 1.052 176.925 176.094 -0.369 0.000 1.098 109 V CA 1.860 63.883 62.300 -0.461 0.000 1.121 109 V CB -1.028 30.326 31.823 -0.782 0.000 0.714 109 V HN 1.361 nan 8.190 nan 0.000 0.487 110 N N 0.972 119.501 118.700 -0.285 0.000 2.699 110 N HA -0.186 4.554 4.740 0.000 0.000 0.257 110 N C -0.310 175.264 175.510 0.107 0.000 1.077 110 N CA 1.129 54.138 53.050 -0.069 0.000 0.702 110 N CB -2.136 36.339 38.487 -0.021 0.000 0.886 110 N HN 0.907 nan 8.380 nan 0.000 0.549 111 H N -1.281 117.788 119.070 -0.003 0.000 2.472 111 H HA 0.569 5.125 4.556 0.000 0.000 0.338 111 H C -0.021 175.353 175.328 0.076 0.000 1.133 111 H CA -1.072 54.999 56.048 0.038 0.000 1.216 111 H CB 1.648 31.441 29.762 0.051 0.000 1.497 111 H HN -0.085 nan 8.280 nan 0.000 0.500 112 V N 4.954 124.973 119.914 0.175 0.000 2.472 112 V HA 0.219 4.339 4.120 0.000 0.000 0.290 112 V C -0.119 176.035 176.094 0.099 0.000 1.037 112 V CA -0.627 61.747 62.300 0.124 0.000 0.908 112 V CB 1.416 33.291 31.823 0.086 0.000 0.985 112 V HN 0.475 nan 8.190 nan 0.000 0.454 113 L N 5.336 126.619 121.223 0.101 0.000 2.317 113 L HA 0.764 5.104 4.340 0.000 0.000 0.281 113 L C -0.789 176.109 176.870 0.048 0.000 1.024 113 L CA -0.745 54.142 54.840 0.078 0.000 0.810 113 L CB 1.842 43.961 42.059 0.100 0.000 1.240 113 L HN 0.321 nan 8.230 nan 0.000 0.427 114 V N 0.844 120.766 119.914 0.014 0.000 2.638 114 V HA 0.273 4.393 4.120 0.000 0.000 0.306 114 V C -0.895 175.133 176.094 -0.110 0.000 1.052 114 V CA -0.707 61.542 62.300 -0.084 0.000 0.885 114 V CB 1.925 33.636 31.823 -0.187 0.000 0.999 114 V HN 0.705 nan 8.190 nan 0.000 0.424 115 H N 3.917 122.866 119.070 -0.201 0.000 2.552 115 H HA 0.678 5.234 4.556 0.000 0.000 0.311 115 H C -1.330 173.776 175.328 -0.370 0.000 1.071 115 H CA -0.169 55.798 56.048 -0.136 0.000 1.307 115 H CB 0.668 30.440 29.762 0.017 0.000 1.416 115 H HN 0.443 nan 8.280 nan 0.000 0.464 116 F N 1.919 121.568 119.950 -0.502 0.000 2.575 116 F HA 0.275 4.802 4.527 0.000 0.000 0.330 116 F C 0.434 175.897 175.800 -0.562 0.000 1.056 116 F CA -1.157 56.610 58.000 -0.389 0.000 0.964 116 F CB 1.091 39.961 39.000 -0.217 0.000 1.258 116 F HN 0.463 nan 8.300 nan 0.000 0.484 117 E N 0.935 121.140 120.200 0.009 0.000 2.415 117 E HA -0.054 4.296 4.350 0.000 0.000 0.262 117 E C 1.058 177.674 176.600 0.026 0.000 1.038 117 E CA 0.235 56.665 56.400 0.050 0.000 0.921 117 E CB 0.585 30.348 29.700 0.106 0.000 0.950 117 E HN 0.736 nan 8.360 nan 0.000 0.438 118 E N 1.989 122.219 120.200 0.049 0.000 2.114 118 E HA -0.280 4.070 4.350 0.000 0.000 0.199 118 E C 0.951 177.577 176.600 0.042 0.000 1.008 118 E CA 1.844 58.275 56.400 0.053 0.000 0.810 118 E CB 0.226 29.970 29.700 0.073 0.000 0.739 118 E HN 0.418 nan 8.360 nan 0.000 0.456 119 E N -0.372 119.849 120.200 0.035 0.000 2.153 119 E HA -0.155 4.195 4.350 0.000 0.000 0.194 119 E C 2.005 178.602 176.600 -0.005 0.000 0.988 119 E CA 1.070 57.481 56.400 0.018 0.000 0.811 119 E CB -0.010 29.701 29.700 0.018 0.000 0.746 119 E HN 0.133 nan 8.360 nan 0.000 0.466 120 V N 0.887 120.789 119.914 -0.020 0.000 2.453 120 V HA -0.193 3.927 4.120 0.000 0.000 0.247 120 V C 2.121 178.154 176.094 -0.101 0.000 1.048 120 V CA 1.204 63.449 62.300 -0.091 0.000 1.049 120 V CB -0.428 31.313 31.823 -0.137 0.000 0.672 120 V HN 0.286 nan 8.190 nan 0.000 0.457 121 L N 0.640 121.842 121.223 -0.035 0.000 2.081 121 L HA -0.151 4.189 4.340 0.000 0.000 0.212 121 L C 2.543 179.481 176.870 0.113 0.000 1.080 121 L CA 1.864 56.713 54.840 0.014 0.000 0.754 121 L CB -1.116 41.000 42.059 0.095 0.000 0.893 121 L HN 0.498 nan 8.230 nan 0.000 0.433 122 G N -0.334 108.520 108.800 0.090 0.000 2.534 122 G HA2 -0.158 3.802 3.960 0.000 0.000 0.217 122 G HA3 -0.158 3.802 3.960 0.000 0.000 0.217 122 G C 1.626 176.540 174.900 0.023 0.000 1.128 122 G CA 0.166 45.307 45.100 0.069 0.000 0.784 122 G HN 0.352 nan 8.290 nan 0.000 0.542 123 K N -0.450 119.940 120.400 -0.017 0.000 2.356 123 K HA 0.258 4.578 4.320 0.000 0.000 0.195 123 K C 0.583 177.147 176.600 -0.061 0.000 1.037 123 K CA -0.210 56.050 56.287 -0.044 0.000 1.014 123 K CB 0.254 32.714 32.500 -0.068 0.000 0.815 123 K HN 0.241 nan 8.250 nan 0.000 0.507 124 L N 1.323 122.503 121.223 -0.073 0.000 2.436 124 L HA 0.240 4.580 4.340 0.000 0.000 0.265 124 L C -0.180 176.661 176.870 -0.049 0.000 1.168 124 L CA -0.513 54.262 54.840 -0.108 0.000 0.815 124 L CB 0.602 42.554 42.059 -0.178 0.000 1.109 124 L HN 0.033 nan 8.230 nan 0.000 0.462 125 M N 1.671 121.234 119.600 -0.062 0.000 2.446 125 M HA 0.388 4.868 4.480 0.000 0.000 0.294 125 M C -0.971 175.300 176.300 -0.048 0.000 1.158 125 M CA -0.529 54.749 55.300 -0.036 0.000 0.899 125 M CB 1.852 34.434 32.600 -0.030 0.000 1.687 125 M HN 0.120 nan 8.290 nan 0.000 0.455 126 V N 5.156 125.046 119.914 -0.039 0.000 2.720 126 V HA 0.349 4.470 4.120 0.000 0.000 0.307 126 V C 1.362 177.433 176.094 -0.039 0.000 1.071 126 V CA 1.888 64.161 62.300 -0.045 0.000 1.199 126 V CB 0.029 31.831 31.823 -0.035 0.000 0.900 126 V HN 1.209 nan 8.190 nan 0.000 0.494 127 G N 3.515 112.290 108.800 -0.042 0.000 2.241 127 G HA2 -0.198 3.762 3.960 0.000 0.000 0.244 127 G HA3 -0.198 3.762 3.960 0.000 0.000 0.244 127 G C -0.045 174.834 174.900 -0.035 0.000 0.998 127 G CA 0.048 45.128 45.100 -0.033 0.000 0.621 127 G HN 0.701 nan 8.290 nan 0.000 0.519 128 D N 1.635 122.008 120.400 -0.045 0.000 2.472 128 D HA 0.373 5.013 4.640 0.000 0.000 0.237 128 D C 0.874 177.151 176.300 -0.037 0.000 1.141 128 D CA 0.473 54.444 54.000 -0.049 0.000 0.875 128 D CB 0.612 41.368 40.800 -0.074 0.000 1.192 128 D HN 0.408 nan 8.370 nan 0.000 0.450 129 K N 1.685 122.068 120.400 -0.029 0.000 2.218 129 K HA 0.369 4.689 4.320 0.000 0.000 0.276 129 K C -0.218 176.380 176.600 -0.005 0.000 1.022 129 K CA -0.412 55.866 56.287 -0.015 0.000 0.946 129 K CB 1.147 33.639 32.500 -0.012 0.000 1.000 129 K HN 0.290 nan 8.250 nan 0.000 0.468 130 I N 3.731 124.308 120.570 0.013 0.000 2.499 130 I HA 0.217 4.387 4.170 0.000 0.000 0.288 130 I C -1.011 175.129 176.117 0.038 0.000 1.048 130 I CA -0.859 60.465 61.300 0.041 0.000 1.062 130 I CB 1.521 39.558 38.000 0.061 0.000 1.238 130 I HN 0.459 nan 8.210 nan 0.000 0.426 131 L N 7.898 129.146 121.223 0.043 0.000 2.287 131 L HA 0.603 4.943 4.340 0.000 0.000 0.287 131 L C -0.783 176.112 176.870 0.040 0.000 1.022 131 L CA -0.001 54.860 54.840 0.034 0.000 0.814 131 L CB 1.005 43.078 42.059 0.023 0.000 1.217 131 L HN 0.384 nan 8.230 nan 0.000 0.420 132 I N 5.170 125.765 120.570 0.042 0.000 2.321 132 I HA 0.300 4.470 4.170 0.000 0.000 0.291 132 I C 0.068 176.218 176.117 0.054 0.000 0.998 132 I CA -0.550 60.779 61.300 0.048 0.000 1.227 132 I CB 1.060 39.093 38.000 0.055 0.000 1.368 132 I HN 0.493 nan 8.210 nan 0.000 0.466 133 K N 6.346 126.781 120.400 0.058 0.000 2.150 133 K HA 0.434 4.754 4.320 0.000 0.000 0.261 133 K C -0.042 176.633 176.600 0.125 0.000 1.127 133 K CA -0.318 56.006 56.287 0.062 0.000 0.989 133 K CB 0.578 33.096 32.500 0.030 0.000 1.475 133 K HN 0.682 nan 8.250 nan 0.000 0.391 134 A N 2.713 125.608 122.820 0.126 0.000 2.409 134 A HA 0.315 4.635 4.320 0.000 0.000 0.262 134 A C -1.153 176.595 177.584 0.274 0.000 1.113 134 A CA -0.117 52.018 52.037 0.164 0.000 0.790 134 A CB 0.039 19.105 19.000 0.110 0.000 1.046 134 A HN 0.764 nan 8.150 nan 0.000 0.496 135 W N 1.638 122.948 121.300 0.017 0.000 3.827 135 W HA 0.506 5.166 4.660 0.000 0.000 0.307 135 W C 0.250 176.768 176.519 -0.001 0.000 1.204 135 W CA 0.028 57.378 57.345 0.008 0.000 1.250 135 W CB 0.945 30.414 29.460 0.015 0.000 1.281 135 W HN 1.513 nan 8.180 nan 0.000 0.494 136 G N 2.935 111.554 108.800 -0.301 0.000 3.382 136 G HA2 -0.111 3.849 3.960 0.000 0.000 0.214 136 G HA3 -0.111 3.849 3.960 0.000 0.000 0.214 136 G C -0.130 174.628 174.900 -0.236 0.000 1.025 136 G CA -0.640 44.222 45.100 -0.398 0.000 0.869 136 G HN 0.298 nan 8.290 nan 0.000 0.458 137 Q N 0.890 120.621 119.800 -0.115 0.000 2.297 137 Q HA 0.476 4.816 4.340 0.000 0.000 0.267 137 Q C 1.170 177.124 176.000 -0.076 0.000 1.006 137 Q CA 1.147 56.900 55.803 -0.084 0.000 0.896 137 Q CB 1.069 29.787 28.738 -0.034 0.000 1.186 137 Q HN 1.471 nan 8.270 nan 0.000 0.392 138 G N 1.681 110.427 108.800 -0.090 0.000 2.211 138 G HA2 -0.246 3.714 3.960 0.000 0.000 0.201 138 G HA3 -0.246 3.714 3.960 0.000 0.000 0.201 138 G C -0.192 174.643 174.900 -0.108 0.000 0.997 138 G CA -0.169 44.887 45.100 -0.072 0.000 0.652 138 G HN 0.479 nan 8.290 nan 0.000 0.500 139 L N 1.733 122.850 121.223 -0.177 0.000 2.540 139 L HA 0.579 4.919 4.340 0.000 0.000 0.276 139 L C 0.328 177.079 176.870 -0.198 0.000 1.212 139 L CA 0.631 55.332 54.840 -0.231 0.000 0.893 139 L CB 0.337 42.174 42.059 -0.369 0.000 1.138 139 L HN 0.218 nan 8.230 nan 0.000 0.491 140 K N 5.405 125.712 120.400 -0.154 0.000 2.371 140 K HA 0.492 4.812 4.320 0.000 0.000 0.251 140 K C -1.317 175.233 176.600 -0.083 0.000 0.934 140 K CA -0.789 55.434 56.287 -0.106 0.000 0.798 140 K CB 1.729 34.194 32.500 -0.059 0.000 1.204 140 K HN 0.527 nan 8.250 nan 0.000 0.427 141 L N 5.218 126.417 121.223 -0.040 0.000 2.283 141 L HA 0.209 4.549 4.340 0.000 0.000 0.287 141 L C 1.245 178.141 176.870 0.042 0.000 1.073 141 L CA -0.254 54.613 54.840 0.045 0.000 0.822 141 L CB 0.402 42.545 42.059 0.140 0.000 1.186 141 L HN 0.605 nan 8.230 nan 0.000 0.436 142 L N 2.055 123.290 121.223 0.020 0.000 2.201 142 L HA -0.104 4.236 4.340 0.000 0.000 0.212 142 L C 1.232 178.068 176.870 -0.058 0.000 1.105 142 L CA 0.913 55.745 54.840 -0.012 0.000 0.775 142 L CB -0.130 41.924 42.059 -0.009 0.000 0.913 142 L HN 0.688 nan 8.230 nan 0.000 0.440 143 D N -1.637 118.691 120.400 -0.120 0.000 2.339 143 D HA 0.033 4.673 4.640 0.000 0.000 0.217 143 D C 0.371 176.307 176.300 -0.606 0.000 1.050 143 D CA 0.569 54.365 54.000 -0.339 0.000 0.856 143 D CB 0.266 40.823 40.800 -0.404 0.000 0.922 143 D HN 0.389 nan 8.370 nan 0.000 0.518 144 H N 0.047 119.124 119.070 0.013 0.000 2.514 144 H HA 0.145 4.702 4.556 0.000 0.000 0.226 144 H C -1.755 173.573 175.328 -0.001 0.000 1.421 144 H CA -1.069 54.986 56.048 0.011 0.000 1.394 144 H CB 1.400 31.175 29.762 0.021 0.000 1.701 144 H HN -0.000 nan 8.280 nan 0.000 0.515 145 P HA -0.102 nan 4.420 nan 0.000 0.222 145 P C 0.594 177.914 177.300 0.034 0.000 1.147 145 P CA 0.942 64.061 63.100 0.031 0.000 0.790 145 P CB 0.531 32.238 31.700 0.011 0.000 0.780 146 D N -0.484 119.944 120.400 0.047 0.000 2.339 146 D HA 0.067 4.707 4.640 0.000 0.000 0.217 146 D C 0.239 176.551 176.300 0.021 0.000 1.050 146 D CA 0.247 54.266 54.000 0.031 0.000 0.856 146 D CB 0.506 41.325 40.800 0.032 0.000 0.922 146 D HN 0.085 nan 8.370 nan 0.000 0.518 147 V N 2.421 122.356 119.914 0.034 0.000 2.328 147 V HA 0.137 4.257 4.120 0.000 0.000 0.278 147 V C 0.278 176.359 176.094 -0.021 0.000 1.021 147 V CA -0.798 61.506 62.300 0.007 0.000 0.838 147 V CB 1.641 33.474 31.823 0.015 0.000 0.999 147 V HN -0.181 nan 8.190 nan 0.000 0.447 148 K N 4.167 124.532 120.400 -0.058 0.000 2.205 148 K HA 0.589 4.909 4.320 0.000 0.000 0.279 148 K C -0.273 176.264 176.600 -0.104 0.000 1.027 148 K CA -0.280 55.949 56.287 -0.097 0.000 0.932 148 K CB 2.118 34.528 32.500 -0.149 0.000 1.032 148 K HN 0.593 nan 8.250 nan 0.000 0.466 149 V N 0.360 120.186 119.914 -0.147 0.000 2.815 149 V HA 0.818 4.938 4.120 0.000 0.000 0.314 149 V C -0.405 175.572 176.094 -0.194 0.000 1.064 149 V CA -1.013 61.170 62.300 -0.194 0.000 0.952 149 V CB 1.685 33.280 31.823 -0.381 0.000 1.020 149 V HN 0.927 nan 8.190 nan 0.000 0.439 150 M N 1.383 120.883 119.600 -0.167 0.000 2.790 150 M HA 0.614 5.094 4.480 0.000 0.000 0.272 150 M C -0.426 175.816 176.300 -0.098 0.000 1.168 150 M CA -0.598 54.623 55.300 -0.133 0.000 0.829 150 M CB 1.880 34.419 32.600 -0.101 0.000 1.675 150 M HN 0.638 nan 8.290 nan 0.000 0.505 151 N N -0.118 118.536 118.700 -0.078 0.000 2.753 151 N HA -0.159 4.581 4.740 0.000 0.000 0.251 151 N C -1.038 174.449 175.510 -0.039 0.000 1.097 151 N CA 1.479 54.506 53.050 -0.038 0.000 0.786 151 N CB -1.245 37.238 38.487 -0.006 0.000 1.137 151 N HN 0.807 nan 8.380 nan 0.000 0.566 152 I N 0.197 120.713 120.570 -0.090 0.000 2.569 152 I HA 0.174 4.344 4.170 0.000 0.000 0.290 152 I C -0.446 175.578 176.117 -0.154 0.000 1.088 152 I CA -0.732 60.525 61.300 -0.073 0.000 1.047 152 I CB 1.526 39.523 38.000 -0.005 0.000 1.237 152 I HN -0.085 nan 8.210 nan 0.000 0.421 153 D N 8.998 129.335 120.400 -0.103 0.000 2.487 153 D HA 0.036 4.676 4.640 0.000 0.000 0.243 153 D C -1.819 174.332 176.300 -0.250 0.000 1.154 153 D CA -0.988 52.909 54.000 -0.172 0.000 0.876 153 D CB 1.757 42.567 40.800 0.017 0.000 1.161 153 D HN 0.307 nan 8.370 nan 0.000 0.478 154 P HA -0.112 nan 4.420 nan 0.000 0.216 154 P C 0.691 177.912 177.300 -0.133 0.000 1.150 154 P CA 0.842 63.703 63.100 -0.399 0.000 0.837 154 P CB 0.333 31.620 31.700 -0.687 0.000 0.786 155 D N -0.866 119.497 120.400 -0.061 0.000 2.144 155 D HA -0.111 4.529 4.640 0.000 0.000 0.200 155 D C 1.876 178.151 176.300 -0.043 0.000 0.978 155 D CA 0.797 54.814 54.000 0.029 0.000 0.833 155 D CB -0.789 40.106 40.800 0.159 0.000 0.961 155 D HN 0.066 nan 8.370 nan 0.000 0.470 156 L N 0.203 121.400 121.223 -0.043 0.000 2.046 156 L HA -0.088 4.252 4.340 0.000 0.000 0.208 156 L C 2.061 178.852 176.870 -0.132 0.000 1.077 156 L CA 1.243 56.020 54.840 -0.104 0.000 0.747 156 L CB -0.817 41.199 42.059 -0.071 0.000 0.896 156 L HN -0.089 nan 8.230 nan 0.000 0.432 157 F N 0.995 120.817 119.950 -0.213 0.000 2.120 157 F HA -0.267 4.260 4.527 0.000 0.000 0.300 157 F C 2.294 177.951 175.800 -0.237 0.000 1.095 157 F CA 2.175 60.050 58.000 -0.208 0.000 1.249 157 F CB -0.259 38.623 39.000 -0.196 0.000 0.995 157 F HN 0.266 nan 8.300 nan 0.000 0.480 158 E N -0.439 119.606 120.200 -0.258 0.000 2.418 158 E HA -0.147 4.203 4.350 0.000 0.000 0.197 158 E C 1.492 177.847 176.600 -0.409 0.000 1.026 158 E CA 0.668 56.788 56.400 -0.468 0.000 0.862 158 E CB -0.068 29.288 29.700 -0.573 0.000 0.799 158 E HN 0.459 nan 8.360 nan 0.000 0.518 159 K N 0.081 120.235 120.400 -0.410 0.000 2.358 159 K HA 0.162 4.482 4.320 0.000 0.000 0.197 159 K C 1.156 177.302 176.600 -0.757 0.000 1.025 159 K CA -0.065 55.924 56.287 -0.498 0.000 1.104 159 K CB 0.540 32.715 32.500 -0.542 0.000 0.855 159 K HN 0.083 nan 8.250 nan 0.000 0.531 160 L N 0.039 120.903 121.223 -0.599 0.000 2.591 160 L HA 0.114 4.454 4.340 0.000 0.000 0.228 160 L C 0.932 177.643 176.870 -0.264 0.000 1.133 160 L CA 0.303 54.851 54.840 -0.486 0.000 0.880 160 L CB -0.137 41.694 42.059 -0.380 0.000 1.033 160 L HN 0.400 nan 8.230 nan 0.000 0.450 161 G N 1.229 109.894 108.800 -0.225 0.000 2.147 161 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 161 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 161 G C 0.157 174.986 174.900 -0.118 0.000 1.005 161 G CA -0.144 44.886 45.100 -0.116 0.000 0.713 161 G HN 0.309 nan 8.290 nan 0.000 0.515 162 I N 0.283 120.734 120.570 -0.198 0.000 2.474 162 I HA 0.393 4.563 4.170 0.000 0.000 0.287 162 I C 0.631 176.684 176.117 -0.106 0.000 1.048 162 I CA 0.234 61.426 61.300 -0.181 0.000 1.383 162 I CB 1.107 38.897 38.000 -0.350 0.000 1.412 162 I HN 0.173 nan 8.210 nan 0.000 0.531 163 Q N 5.671 125.444 119.800 -0.046 0.000 2.284 163 Q HA 0.247 4.587 4.340 0.000 0.000 0.269 163 Q C -1.238 174.768 176.000 0.009 0.000 1.026 163 Q CA -0.824 54.963 55.803 -0.027 0.000 0.831 163 Q CB 2.641 31.347 28.738 -0.054 0.000 1.322 163 Q HN 0.609 nan 8.270 nan 0.000 0.419 164 E N 3.376 123.585 120.200 0.014 0.000 2.223 164 E HA 0.353 4.703 4.350 0.000 0.000 0.282 164 E C -0.835 175.785 176.600 0.033 0.000 1.046 164 E CA -0.417 56.008 56.400 0.041 0.000 0.857 164 E CB 0.594 30.359 29.700 0.108 0.000 1.055 164 E HN 0.416 nan 8.360 nan 0.000 0.409 165 K N 2.969 123.395 120.400 0.044 0.000 2.561 165 K HA 0.235 4.555 4.320 0.000 0.000 0.254 165 K C -0.606 176.003 176.600 0.015 0.000 0.942 165 K CA -0.987 55.279 56.287 -0.035 0.000 0.818 165 K CB 1.104 33.492 32.500 -0.186 0.000 1.306 165 K HN 0.450 nan 8.250 nan 0.000 0.435 166 N N 1.307 120.017 118.700 0.018 0.000 2.754 166 N HA -0.176 4.564 4.740 0.000 0.000 0.248 166 N C 0.529 176.090 175.510 0.087 0.000 1.093 166 N CA 2.036 55.112 53.050 0.043 0.000 0.699 166 N CB -1.310 37.196 38.487 0.032 0.000 1.016 166 N HN 1.399 nan 8.380 nan 0.000 0.552 167 G N -0.829 108.025 108.800 0.090 0.000 2.249 167 G HA2 -0.319 3.641 3.960 0.000 0.000 0.273 167 G HA3 -0.319 3.641 3.960 0.000 0.000 0.273 167 G C -0.144 174.818 174.900 0.103 0.000 1.036 167 G CA 1.051 46.212 45.100 0.102 0.000 0.824 167 G HN 0.729 nan 8.290 nan 0.000 0.504 168 K N -1.010 119.463 120.400 0.121 0.000 2.536 168 K HA 0.548 4.868 4.320 0.000 0.000 0.269 168 K C -0.384 176.243 176.600 0.046 0.000 0.965 168 K CA -1.281 55.032 56.287 0.044 0.000 0.860 168 K CB 1.485 33.961 32.500 -0.040 0.000 1.423 168 K HN -0.031 nan 8.250 nan 0.000 0.438 169 I N 2.842 123.352 120.570 -0.100 0.000 2.352 169 I HA 0.130 4.300 4.170 0.000 0.000 0.290 169 I C 0.272 176.348 176.117 -0.068 0.000 1.036 169 I CA 0.012 61.256 61.300 -0.093 0.000 1.336 169 I CB -0.017 37.879 38.000 -0.174 0.000 1.407 169 I HN 0.376 nan 8.210 nan 0.000 0.497 170 H N 5.484 124.506 119.070 -0.079 0.000 2.489 170 H HA 0.495 5.051 4.556 0.000 0.000 0.322 170 H C -0.722 174.562 175.328 -0.072 0.000 1.091 170 H CA -0.534 55.477 56.048 -0.062 0.000 1.291 170 H CB 2.338 32.070 29.762 -0.051 0.000 1.436 170 H HN 0.241 nan 8.280 nan 0.000 0.480 171 V N 6.119 126.029 119.914 -0.007 0.000 2.482 171 V HA 0.188 4.308 4.120 0.000 0.000 0.295 171 V C -2.324 173.757 176.094 -0.022 0.000 1.026 171 V CA -1.894 60.386 62.300 -0.034 0.000 0.856 171 V CB 1.865 33.658 31.823 -0.050 0.000 1.001 171 V HN 0.646 nan 8.190 nan 0.000 0.424 172 P HA 0.360 nan 4.420 nan 0.000 0.276 172 P C -0.777 176.516 177.300 -0.011 0.000 1.235 172 P CA 0.021 63.117 63.100 -0.008 0.000 0.772 172 P CB 1.141 32.840 31.700 -0.001 0.000 0.871 173 V N 0.873 120.780 119.914 -0.011 0.000 3.049 173 V HA 0.416 4.536 4.120 0.000 0.000 0.309 173 V C 0.904 176.990 176.094 -0.013 0.000 1.148 173 V CA -0.726 61.565 62.300 -0.014 0.000 0.990 173 V CB 1.686 33.495 31.823 -0.024 0.000 1.039 173 V HN 0.310 nan 8.190 nan 0.000 0.430 174 V N -1.150 118.755 119.914 -0.014 0.000 3.406 174 V HA 0.783 4.904 4.120 0.000 0.000 0.263 174 V C 0.744 176.825 176.094 -0.022 0.000 1.172 174 V CA 1.051 63.342 62.300 -0.015 0.000 1.140 174 V CB -0.444 31.372 31.823 -0.012 0.000 0.784 174 V HN 2.164 nan 8.190 nan 0.000 0.467 175 A N -0.354 122.450 122.820 -0.028 0.000 2.599 175 A HA 0.683 5.003 4.320 0.000 0.000 0.294 175 A C -1.030 176.526 177.584 -0.046 0.000 1.055 175 A CA -0.903 51.112 52.037 -0.037 0.000 0.683 175 A CB 1.229 20.206 19.000 -0.038 0.000 1.278 175 A HN 0.241 nan 8.150 nan 0.000 0.412 176 K N 1.590 121.959 120.400 -0.052 0.000 2.339 176 K HA 0.571 4.891 4.320 0.000 0.000 0.264 176 K C -1.172 175.377 176.600 -0.084 0.000 0.986 176 K CA -0.141 56.109 56.287 -0.062 0.000 0.866 176 K CB 1.484 33.953 32.500 -0.051 0.000 1.103 176 K HN 0.577 nan 8.250 nan 0.000 0.441 177 I N 5.370 125.873 120.570 -0.112 0.000 2.315 177 I HA 0.214 4.384 4.170 0.000 0.000 0.291 177 I C -2.144 173.851 176.117 -0.203 0.000 1.006 177 I CA -2.552 58.653 61.300 -0.159 0.000 1.265 177 I CB 1.040 38.936 38.000 -0.175 0.000 1.387 177 I HN 0.253 nan 8.210 nan 0.000 0.475 178 P HA 0.029 nan 4.420 nan 0.000 0.269 178 P C 0.532 177.613 177.300 -0.364 0.000 1.209 178 P CA -0.072 62.849 63.100 -0.298 0.000 0.776 178 P CB 0.898 32.293 31.700 -0.509 0.000 0.876 179 A N 3.494 126.189 122.820 -0.208 0.000 1.927 179 A HA -0.265 4.055 4.320 0.000 0.000 0.220 179 A C 1.849 179.371 177.584 -0.104 0.000 1.185 179 A CA 2.052 53.968 52.037 -0.201 0.000 0.639 179 A CB -1.842 17.332 19.000 0.290 0.000 0.820 179 A HN 0.807 nan 8.150 nan 0.000 0.451 180 H N -2.363 116.708 119.070 0.002 0.000 2.546 180 H HA 0.099 4.655 4.556 0.000 0.000 0.277 180 H C 1.233 176.556 175.328 -0.008 0.000 1.004 180 H CA 1.081 57.133 56.048 0.008 0.000 1.231 180 H CB -0.404 29.355 29.762 -0.005 0.000 1.382 180 H HN 0.387 nan 8.280 nan 0.000 0.580 181 M N 0.687 120.113 119.600 -0.290 0.000 2.561 181 M HA 0.160 4.640 4.480 0.000 0.000 0.238 181 M C 0.198 176.426 176.300 -0.120 0.000 1.131 181 M CA 0.172 55.374 55.300 -0.163 0.000 1.046 181 M CB -0.052 32.412 32.600 -0.227 0.000 1.532 181 M HN 0.149 nan 8.290 nan 0.000 0.497 182 M N -0.305 119.224 119.600 -0.117 0.000 2.249 182 M HA 0.472 4.952 4.480 0.000 0.000 0.351 182 M C 1.005 177.343 176.300 0.064 0.000 1.180 182 M CA -0.052 55.197 55.300 -0.084 0.000 1.127 182 M CB 0.769 33.325 32.600 -0.073 0.000 1.546 182 M HN 0.161 nan 8.290 nan 0.000 0.461 183 G N 0.504 109.334 108.800 0.049 0.000 3.259 183 G HA2 0.194 4.154 3.960 0.000 0.000 0.193 183 G HA3 0.194 4.154 3.960 0.000 0.000 0.193 183 G C -0.567 174.382 174.900 0.082 0.000 1.457 183 G CA -0.267 44.868 45.100 0.059 0.000 0.771 183 G HN 0.617 nan 8.290 nan 0.000 0.765 184 S N 0.308 115.974 115.700 -0.055 0.000 2.593 184 S HA 0.371 4.841 4.470 0.000 0.000 0.300 184 S C 1.424 176.099 174.600 0.124 0.000 1.267 184 S CA 1.737 59.889 58.200 -0.079 0.000 1.065 184 S CB -0.164 62.778 63.200 -0.430 0.000 0.807 184 S HN 2.202 nan 8.310 nan 0.000 0.499 185 G N 4.116 112.991 108.800 0.125 0.000 2.232 185 G HA2 -0.212 3.748 3.960 0.000 0.000 0.226 185 G HA3 -0.212 3.748 3.960 0.000 0.000 0.226 185 G C 0.265 175.200 174.900 0.059 0.000 0.996 185 G CA -0.105 45.081 45.100 0.144 0.000 0.626 185 G HN 0.777 nan 8.290 nan 0.000 0.509 186 I N 1.671 122.310 120.570 0.115 0.000 2.826 186 I HA 0.278 4.448 4.170 0.000 0.000 0.295 186 I C 1.794 177.891 176.117 -0.033 0.000 1.213 186 I CA 2.177 63.480 61.300 0.004 0.000 1.436 186 I CB 0.421 38.481 38.000 0.100 0.000 1.348 186 I HN 1.154 nan 8.210 nan 0.000 0.570 187 G N 4.043 112.790 108.800 -0.089 0.000 2.194 187 G HA2 -0.201 3.759 3.960 0.000 0.000 0.236 187 G HA3 -0.201 3.759 3.960 0.000 0.000 0.236 187 G C 0.443 175.315 174.900 -0.047 0.000 0.987 187 G CA -0.095 44.972 45.100 -0.054 0.000 0.635 187 G HN 1.030 nan 8.290 nan 0.000 0.520 188 A N 0.682 123.468 122.820 -0.058 0.000 2.507 188 A HA 0.596 4.916 4.320 0.000 0.000 0.235 188 A C 1.853 179.416 177.584 -0.035 0.000 1.070 188 A CA 1.418 53.434 52.037 -0.035 0.000 0.768 188 A CB 0.262 19.245 19.000 -0.028 0.000 1.011 188 A HN 1.720 nan 8.150 nan 0.000 0.502 189 S N 0.342 116.033 115.700 -0.014 0.000 2.428 189 S HA 0.085 4.555 4.470 0.000 0.000 0.230 189 S C 0.812 175.416 174.600 0.006 0.000 1.014 189 S CA 0.894 59.091 58.200 -0.004 0.000 0.957 189 S CB -0.183 63.018 63.200 0.002 0.000 0.784 189 S HN 1.296 nan 8.310 nan 0.000 0.499 190 S N 0.683 116.382 115.700 -0.001 0.000 2.677 190 S HA 0.456 4.926 4.470 0.000 0.000 0.283 190 S C 0.723 175.311 174.600 -0.020 0.000 1.159 190 S CA -0.175 58.027 58.200 0.003 0.000 1.001 190 S CB 1.533 64.744 63.200 0.018 0.000 1.032 190 S HN 0.401 nan 8.310 nan 0.000 0.487 191 S N 3.799 119.472 115.700 -0.046 0.000 2.465 191 S HA -0.063 4.407 4.470 0.000 0.000 0.241 191 S C 1.756 176.344 174.600 -0.020 0.000 1.000 191 S CA 0.831 59.000 58.200 -0.052 0.000 0.964 191 S CB -0.445 62.708 63.200 -0.080 0.000 0.763 191 S HN 0.973 nan 8.310 nan 0.000 0.512 192 A N 1.470 124.280 122.820 -0.017 0.000 2.168 192 A HA 0.193 4.513 4.320 0.000 0.000 0.215 192 A C 2.034 179.626 177.584 0.013 0.000 1.152 192 A CA 0.992 53.025 52.037 -0.007 0.000 0.716 192 A CB -0.396 18.599 19.000 -0.009 0.000 0.794 192 A HN 0.827 nan 8.150 nan 0.000 0.465 193 S N -2.943 112.769 115.700 0.021 0.000 2.900 193 S HA 0.403 4.873 4.470 0.000 0.000 0.253 193 S C 0.111 174.741 174.600 0.049 0.000 1.029 193 S CA 0.416 58.636 58.200 0.033 0.000 1.096 193 S CB 0.030 63.245 63.200 0.025 0.000 1.067 193 S HN 0.383 nan 8.310 nan 0.000 0.610 194 T N 1.922 116.512 114.554 0.061 0.000 2.786 194 T HA 0.446 4.796 4.350 0.000 0.000 0.316 194 T C -2.428 172.352 174.700 0.133 0.000 1.503 194 T CA -0.517 61.642 62.100 0.099 0.000 1.019 194 T CB 1.594 70.511 68.868 0.081 0.000 1.415 194 T HN 0.360 nan 8.240 nan 0.000 0.496 195 D N 0.881 121.403 120.400 0.203 0.000 2.440 195 D HA 0.568 5.208 4.640 0.000 0.000 0.258 195 D C -0.737 175.760 176.300 0.329 0.000 1.092 195 D CA -0.288 53.853 54.000 0.235 0.000 1.016 195 D CB 0.980 41.900 40.800 0.200 0.000 1.141 195 D HN 0.617 nan 8.370 nan 0.000 0.552 196 Y N -2.506 117.833 120.300 0.065 0.000 2.615 196 Y HA 0.570 5.120 4.550 0.000 0.000 0.341 196 Y C -1.711 174.203 175.900 0.023 0.000 1.089 196 Y CA -1.600 56.541 58.100 0.068 0.000 1.049 196 Y CB 0.721 39.222 38.460 0.068 0.000 1.296 196 Y HN 0.043 nan 8.280 nan 0.000 0.470 197 D N 2.203 122.611 120.400 0.012 0.000 2.198 197 D HA 0.373 5.013 4.640 0.000 0.000 0.245 197 D C -0.288 175.892 176.300 -0.200 0.000 1.079 197 D CA -0.020 53.924 54.000 -0.093 0.000 0.854 197 D CB 1.543 42.354 40.800 0.018 0.000 1.148 197 D HN 0.617 nan 8.370 nan 0.000 0.456 198 I N 2.453 122.897 120.570 -0.210 0.000 2.436 198 I HA 0.026 4.196 4.170 0.000 0.000 0.289 198 I C 1.197 177.275 176.117 -0.066 0.000 1.083 198 I CA -0.071 61.134 61.300 -0.158 0.000 1.372 198 I CB 0.292 38.216 38.000 -0.127 0.000 1.408 198 I HN 0.281 nan 8.210 nan 0.000 0.516 199 M N 5.558 125.135 119.600 -0.038 0.000 3.242 199 M HA 0.548 5.028 4.480 0.000 0.000 0.250 199 M C -0.010 176.320 176.300 0.049 0.000 1.239 199 M CA -0.257 55.054 55.300 0.018 0.000 1.205 199 M CB 0.108 32.721 32.600 0.023 0.000 1.189 199 M HN 0.465 nan 8.290 nan 0.000 0.531 200 A N 0.751 123.615 122.820 0.073 0.000 2.276 200 A HA 0.569 4.889 4.320 0.000 0.000 0.300 200 A C 1.025 178.723 177.584 0.191 0.000 1.235 200 A CA -0.679 51.417 52.037 0.098 0.000 0.867 200 A CB 0.462 19.512 19.000 0.083 0.000 1.137 200 A HN 0.709 nan 8.150 nan 0.000 0.527 201 S N 2.472 118.250 115.700 0.130 0.000 2.453 201 S HA 0.007 4.477 4.470 0.000 0.000 0.231 201 S C 0.610 175.306 174.600 0.161 0.000 1.005 201 S CA 0.467 58.770 58.200 0.171 0.000 0.949 201 S CB -0.185 63.072 63.200 0.095 0.000 0.774 201 S HN 0.728 nan 8.310 nan 0.000 0.510 202 N N 0.693 119.348 118.700 -0.075 0.000 2.308 202 N HA 0.282 5.022 4.740 0.000 0.000 0.283 202 N C -2.694 172.465 175.510 -0.584 0.000 1.105 202 N CA -1.476 51.343 53.050 -0.386 0.000 0.840 202 N CB 2.311 40.687 38.487 -0.185 0.000 1.633 202 N HN -0.121 nan 8.380 nan 0.000 0.476 203 P HA -0.120 nan 4.420 nan 0.000 0.218 203 P C 0.579 177.727 177.300 -0.252 0.000 1.148 203 P CA 1.468 64.246 63.100 -0.537 0.000 0.822 203 P CB 0.609 32.042 31.700 -0.446 0.000 0.784 204 E N 0.173 120.245 120.200 -0.213 0.000 2.110 204 E HA -0.160 4.190 4.350 0.000 0.000 0.193 204 E C 1.699 178.243 176.600 -0.093 0.000 0.988 204 E CA 1.099 57.425 56.400 -0.124 0.000 0.804 204 E CB -0.945 28.694 29.700 -0.102 0.000 0.745 204 E HN 0.310 nan 8.360 nan 0.000 0.458 205 D N -0.001 120.340 120.400 -0.098 0.000 2.311 205 D HA -0.141 4.499 4.640 0.000 0.000 0.212 205 D C 1.209 177.480 176.300 -0.049 0.000 0.972 205 D CA 0.857 54.824 54.000 -0.055 0.000 0.887 205 D CB 0.077 40.853 40.800 -0.039 0.000 0.915 205 D HN 0.275 nan 8.370 nan 0.000 0.497 206 L N -0.911 120.269 121.223 -0.071 0.000 2.640 206 L HA 0.253 4.593 4.340 0.000 0.000 0.230 206 L C 1.373 178.209 176.870 -0.057 0.000 1.123 206 L CA 0.083 54.885 54.840 -0.063 0.000 0.900 206 L CB 0.269 42.290 42.059 -0.063 0.000 1.146 206 L HN -0.009 nan 8.230 nan 0.000 0.484 207 G N 1.275 110.041 108.800 -0.056 0.000 2.147 207 G HA2 -0.237 3.723 3.960 0.000 0.000 0.244 207 G HA3 -0.237 3.723 3.960 0.000 0.000 0.244 207 G C 0.119 174.990 174.900 -0.049 0.000 1.005 207 G CA 0.314 45.386 45.100 -0.046 0.000 0.713 207 G HN 0.292 nan 8.290 nan 0.000 0.515 208 V N -4.254 115.622 119.914 -0.062 0.000 3.001 208 V HA 0.944 5.064 4.120 0.000 0.000 0.314 208 V C 1.094 177.143 176.094 -0.073 0.000 1.099 208 V CA -0.092 62.174 62.300 -0.057 0.000 0.989 208 V CB 1.294 33.089 31.823 -0.046 0.000 1.040 208 V HN 1.259 nan 8.190 nan 0.000 0.434 209 A N 0.801 123.585 122.820 -0.060 0.000 2.014 209 A HA 0.225 4.545 4.320 0.000 0.000 0.218 209 A C 0.715 178.252 177.584 -0.078 0.000 1.163 209 A CA 1.818 53.814 52.037 -0.067 0.000 0.652 209 A CB -0.514 18.457 19.000 -0.048 0.000 0.808 209 A HN 1.060 nan 8.150 nan 0.000 0.449 210 D N -2.795 117.571 120.400 -0.057 0.000 2.655 210 D HA 0.532 5.172 4.640 0.000 0.000 0.229 210 D C -1.786 174.523 176.300 0.014 0.000 1.229 210 D CA -0.359 53.625 54.000 -0.027 0.000 0.807 210 D CB 1.484 42.283 40.800 -0.002 0.000 1.514 210 D HN 0.021 nan 8.370 nan 0.000 0.444 211 L N 1.657 122.940 121.223 0.100 0.000 2.410 211 L HA 0.591 4.931 4.340 0.000 0.000 0.270 211 L C -1.138 175.821 176.870 0.147 0.000 0.983 211 L CA -0.294 54.624 54.840 0.131 0.000 0.822 211 L CB 1.554 43.743 42.059 0.217 0.000 1.285 211 L HN 0.323 nan 8.230 nan 0.000 0.409 212 K N 4.588 125.036 120.400 0.080 0.000 2.203 212 K HA 0.592 4.912 4.320 0.000 0.000 0.251 212 K C -1.060 175.567 176.600 0.045 0.000 0.944 212 K CA -0.772 55.560 56.287 0.074 0.000 0.829 212 K CB 1.796 34.327 32.500 0.051 0.000 1.125 212 K HN 0.515 nan 8.250 nan 0.000 0.430 213 L N 1.816 123.072 121.223 0.056 0.000 2.540 213 L HA -0.008 4.332 4.340 0.000 0.000 0.276 213 L C 1.323 178.200 176.870 0.013 0.000 1.212 213 L CA 1.016 55.872 54.840 0.027 0.000 0.893 213 L CB -0.120 41.966 42.059 0.044 0.000 1.138 213 L HN 1.110 nan 8.230 nan 0.000 0.491 214 G N 1.559 110.358 108.800 -0.002 0.000 2.195 214 G HA2 -0.229 3.731 3.960 0.000 0.000 0.246 214 G HA3 -0.229 3.731 3.960 0.000 0.000 0.246 214 G C 0.105 175.002 174.900 -0.005 0.000 0.984 214 G CA -0.235 44.862 45.100 -0.006 0.000 0.633 214 G HN 0.610 nan 8.290 nan 0.000 0.525 215 D N 0.528 120.925 120.400 -0.005 0.000 2.399 215 D HA 0.427 5.067 4.640 0.000 0.000 0.241 215 D C 1.131 177.429 176.300 -0.004 0.000 1.133 215 D CA 0.170 54.168 54.000 -0.004 0.000 0.890 215 D CB 0.630 41.430 40.800 -0.001 0.000 1.201 215 D HN 0.367 nan 8.370 nan 0.000 0.432 216 I N 1.957 122.528 120.570 0.002 0.000 2.331 216 I HA 0.246 4.416 4.170 0.000 0.000 0.292 216 I C 0.278 176.387 176.117 -0.013 0.000 0.998 216 I CA -0.795 60.505 61.300 -0.000 0.000 1.267 216 I CB 1.061 39.067 38.000 0.010 0.000 1.386 216 I HN 0.051 nan 8.210 nan 0.000 0.476 217 V N 2.789 122.690 119.914 -0.023 0.000 3.001 217 V HA 0.943 5.063 4.120 0.000 0.000 0.314 217 V C -0.277 175.795 176.094 -0.037 0.000 1.099 217 V CA -0.766 61.512 62.300 -0.036 0.000 0.989 217 V CB 1.748 33.538 31.823 -0.054 0.000 1.040 217 V HN 0.776 nan 8.190 nan 0.000 0.434 218 A N 2.997 125.789 122.820 -0.046 0.000 2.324 218 A HA 0.910 5.230 4.320 0.000 0.000 0.330 218 A C -0.581 176.962 177.584 -0.069 0.000 1.165 218 A CA -0.744 51.265 52.037 -0.046 0.000 0.813 218 A CB 0.761 19.733 19.000 -0.046 0.000 1.197 218 A HN 0.914 nan 8.150 nan 0.000 0.484 219 I N 2.027 122.560 120.570 -0.062 0.000 2.355 219 I HA 0.202 4.372 4.170 0.000 0.000 0.288 219 I C 0.028 176.099 176.117 -0.076 0.000 0.999 219 I CA -0.189 61.049 61.300 -0.103 0.000 1.163 219 I CB 1.706 39.649 38.000 -0.095 0.000 1.316 219 I HN 0.688 nan 8.210 nan 0.000 0.454 220 Q N 5.275 125.013 119.800 -0.103 0.000 2.314 220 Q HA 0.134 4.474 4.340 0.000 0.000 0.258 220 Q C -0.405 175.573 176.000 -0.037 0.000 0.954 220 Q CA -0.262 55.505 55.803 -0.061 0.000 0.890 220 Q CB 0.678 29.385 28.738 -0.052 0.000 1.210 220 Q HN 0.544 nan 8.270 nan 0.000 0.410 221 D N 0.989 121.376 120.400 -0.021 0.000 2.870 221 D HA -0.187 4.453 4.640 0.000 0.000 0.228 221 D C -0.782 175.564 176.300 0.077 0.000 1.147 221 D CA 1.175 55.130 54.000 -0.075 0.000 0.757 221 D CB -1.300 39.441 40.800 -0.098 0.000 1.091 221 D HN 0.610 nan 8.370 nan 0.000 0.429 222 H N 0.109 119.151 119.070 -0.047 0.000 2.547 222 H HA 0.354 4.910 4.556 0.000 0.000 0.342 222 H C -0.519 174.803 175.328 -0.010 0.000 1.048 222 H CA -0.879 55.176 56.048 0.012 0.000 1.204 222 H CB 1.735 31.573 29.762 0.128 0.000 1.493 222 H HN -0.084 nan 8.280 nan 0.000 0.511 223 D N 1.775 122.186 120.400 0.019 0.000 2.177 223 D HA 0.110 4.750 4.640 0.000 0.000 0.247 223 D C -0.015 176.258 176.300 -0.046 0.000 1.063 223 D CA -0.367 53.622 54.000 -0.019 0.000 0.867 223 D CB 0.894 41.671 40.800 -0.039 0.000 1.168 223 D HN 0.466 nan 8.370 nan 0.000 0.445 224 N N 2.290 120.956 118.700 -0.057 0.000 2.451 224 N HA 0.054 4.794 4.740 0.000 0.000 0.271 224 N C 0.310 175.717 175.510 -0.171 0.000 1.410 224 N CA -0.066 52.925 53.050 -0.098 0.000 0.884 224 N CB 0.955 39.413 38.487 -0.048 0.000 1.332 224 N HN 0.225 nan 8.380 nan 0.000 0.498 225 S N -0.101 115.459 115.700 -0.232 0.000 2.382 225 S HA -0.040 4.430 4.470 0.000 0.000 0.228 225 S C 0.714 174.724 174.600 -0.982 0.000 1.027 225 S CA 1.420 59.291 58.200 -0.547 0.000 0.991 225 S CB 0.163 63.036 63.200 -0.545 0.000 0.823 225 S HN 0.430 nan 8.310 nan 0.000 0.469 226 Y N -0.073 120.199 120.300 -0.047 0.000 3.147 226 Y HA 0.475 5.025 4.550 0.000 0.000 0.153 226 Y C 1.655 177.519 175.900 -0.059 0.000 0.875 226 Y CA -0.484 57.588 58.100 -0.046 0.000 1.849 226 Y CB -0.866 37.570 38.460 -0.040 0.000 1.322 226 Y HN 0.171 nan 8.280 nan 0.000 0.348 227 G N 0.810 109.677 108.800 0.112 0.000 2.651 227 G HA2 0.395 4.355 3.960 0.000 0.000 0.260 227 G HA3 0.395 4.355 3.960 0.000 0.000 0.260 227 G C -0.966 173.877 174.900 -0.095 0.000 1.216 227 G CA -0.284 44.813 45.100 -0.004 0.000 0.913 227 G HN 0.046 nan 8.290 nan 0.000 0.535 228 V N 0.637 120.449 119.914 -0.171 0.000 2.432 228 V HA 0.559 4.679 4.120 0.000 0.000 0.275 228 V C 1.149 177.009 176.094 -0.389 0.000 1.043 228 V CA 0.940 63.027 62.300 -0.355 0.000 0.925 228 V CB 0.556 32.098 31.823 -0.467 0.000 0.985 228 V HN 1.758 nan 8.190 nan 0.000 0.466 229 G N 3.946 112.482 108.800 -0.441 0.000 2.212 229 G HA2 -0.239 3.721 3.960 0.000 0.000 0.255 229 G HA3 -0.239 3.721 3.960 0.000 0.000 0.255 229 G C 0.038 174.640 174.900 -0.497 0.000 1.062 229 G CA 0.206 45.022 45.100 -0.474 0.000 0.815 229 G HN 0.856 nan 8.290 nan 0.000 0.497 230 K N 0.397 120.616 120.400 -0.302 0.000 2.382 230 K HA 0.325 4.645 4.320 0.000 0.000 0.286 230 K C 0.412 176.889 176.600 -0.205 0.000 1.062 230 K CA -0.712 55.465 56.287 -0.183 0.000 1.000 230 K CB -0.262 32.189 32.500 -0.082 0.000 0.954 230 K HN 0.379 nan 8.250 nan 0.000 0.470 231 Y N 4.880 125.062 120.300 -0.196 0.000 2.544 231 Y HA 0.142 4.692 4.550 0.000 0.000 0.330 231 Y C -0.256 175.659 175.900 0.025 0.000 1.136 231 Y CA 0.462 58.562 58.100 -0.001 0.000 1.417 231 Y CB 0.458 38.960 38.460 0.070 0.000 1.229 231 Y HN 0.578 nan 8.280 nan 0.000 0.532 232 R N 5.853 125.936 120.500 -0.695 0.000 2.549 232 R HA 0.153 4.493 4.340 0.000 0.000 0.291 232 R C -1.290 174.663 176.300 -0.578 0.000 1.164 232 R CA -1.074 54.734 56.100 -0.486 0.000 0.973 232 R CB 1.086 31.271 30.300 -0.192 0.000 1.210 232 R HN 0.673 nan 8.270 nan 0.000 0.422 233 K N 1.492 121.586 120.400 -0.510 0.000 2.466 233 K HA 0.058 4.378 4.320 0.000 0.000 0.278 233 K C 0.965 177.482 176.600 -0.138 0.000 1.048 233 K CA 2.019 58.158 56.287 -0.247 0.000 1.088 233 K CB 0.168 32.644 32.500 -0.040 0.000 0.884 233 K HN 0.782 nan 8.250 nan 0.000 0.478 234 G N 2.042 110.780 108.800 -0.103 0.000 2.217 234 G HA2 -0.276 3.684 3.960 0.000 0.000 0.246 234 G HA3 -0.276 3.684 3.960 0.000 0.000 0.246 234 G C 0.288 175.149 174.900 -0.066 0.000 0.990 234 G CA 0.065 45.126 45.100 -0.065 0.000 0.627 234 G HN 0.975 nan 8.290 nan 0.000 0.522 235 A N -0.495 122.271 122.820 -0.090 0.000 2.366 235 A HA 0.720 5.040 4.320 0.000 0.000 0.249 235 A C 0.262 177.823 177.584 -0.038 0.000 1.084 235 A CA 0.757 52.758 52.037 -0.059 0.000 0.794 235 A CB 1.064 20.027 19.000 -0.061 0.000 1.034 235 A HN 1.294 nan 8.150 nan 0.000 0.491 236 V N 0.852 120.753 119.914 -0.022 0.000 2.841 236 V HA 0.610 4.730 4.120 0.000 0.000 0.310 236 V C -0.088 176.008 176.094 0.004 0.000 1.090 236 V CA -0.486 61.805 62.300 -0.015 0.000 0.930 236 V CB 2.222 34.024 31.823 -0.035 0.000 1.014 236 V HN 0.976 nan 8.190 nan 0.000 0.425 237 S N 3.993 119.706 115.700 0.022 0.000 2.599 237 S HA 0.783 5.253 4.470 0.000 0.000 0.294 237 S C -1.115 173.496 174.600 0.017 0.000 1.094 237 S CA -0.602 57.619 58.200 0.034 0.000 0.931 237 S CB 1.883 65.139 63.200 0.094 0.000 1.093 237 S HN 0.481 nan 8.310 nan 0.000 0.488 238 I N 1.554 122.135 120.570 0.020 0.000 2.509 238 I HA 0.757 4.927 4.170 0.000 0.000 0.293 238 I C 0.533 176.665 176.117 0.026 0.000 1.020 238 I CA -0.257 61.050 61.300 0.012 0.000 1.088 238 I CB 1.232 39.238 38.000 0.011 0.000 1.267 238 I HN 0.834 nan 8.210 nan 0.000 0.430 239 G N 4.110 112.918 108.800 0.013 0.000 2.687 239 G HA2 0.669 4.630 3.960 0.000 0.000 0.291 239 G HA3 0.669 4.630 3.960 0.000 0.000 0.291 239 G C -1.865 173.036 174.900 0.002 0.000 1.420 239 G CA -0.427 44.684 45.100 0.019 0.000 0.796 239 G HN 0.279 nan 8.290 nan 0.000 0.485 240 V N 0.185 120.101 119.914 0.003 0.000 2.495 240 V HA 0.473 4.593 4.120 0.000 0.000 0.298 240 V C 0.104 176.181 176.094 -0.030 0.000 1.031 240 V CA -0.766 61.531 62.300 -0.005 0.000 0.871 240 V CB 1.625 33.455 31.823 0.012 0.000 0.988 240 V HN 0.586 nan 8.190 nan 0.000 0.432 241 V N 5.524 125.412 119.914 -0.045 0.000 2.508 241 V HA 0.164 4.284 4.120 0.000 0.000 0.281 241 V C 0.935 176.984 176.094 -0.075 0.000 1.041 241 V CA 0.628 62.877 62.300 -0.085 0.000 1.016 241 V CB 1.345 33.124 31.823 -0.073 0.000 0.984 241 V HN 0.868 nan 8.190 nan 0.000 0.478 242 V N 1.455 121.294 119.914 -0.125 0.000 3.562 242 V HA 0.410 4.530 4.120 0.000 0.000 0.270 242 V C 0.253 176.340 176.094 -0.011 0.000 1.418 242 V CA 0.706 62.975 62.300 -0.051 0.000 1.033 242 V CB -0.256 31.565 31.823 -0.003 0.000 0.820 242 V HN 1.017 nan 8.190 nan 0.000 0.441 243 H N -0.390 118.624 119.070 -0.093 0.000 2.977 243 H HA 0.818 5.374 4.556 0.000 0.000 0.350 243 H C -0.076 175.165 175.328 -0.145 0.000 1.238 243 H CA -0.282 55.693 56.048 -0.122 0.000 1.124 243 H CB 1.033 30.680 29.762 -0.191 0.000 1.866 243 H HN 0.239 nan 8.280 nan 0.000 0.550 244 S N 0.956 116.740 115.700 0.139 0.000 2.617 244 S HA 0.578 5.048 4.470 0.000 0.000 0.259 244 S C 0.662 175.226 174.600 -0.060 0.000 1.301 244 S CA -0.405 57.803 58.200 0.013 0.000 0.984 244 S CB 0.113 63.332 63.200 0.032 0.000 0.954 244 S HN 1.117 nan 8.310 nan 0.000 0.572 245 A N 0.001 122.668 122.820 -0.255 0.000 2.475 245 A HA 0.467 4.787 4.320 0.000 0.000 0.239 245 A C 0.300 177.786 177.584 -0.164 0.000 1.087 245 A CA -0.297 51.539 52.037 -0.333 0.000 0.779 245 A CB -0.916 17.771 19.000 -0.521 0.000 1.036 245 A HN 0.997 nan 8.150 nan 0.000 0.506 246 C N -0.217 119.002 119.300 -0.135 0.000 2.802 246 C HA 0.536 4.996 4.460 0.000 0.000 0.307 246 C C 1.677 176.671 174.990 0.006 0.000 1.222 246 C CA -0.004 58.941 59.018 -0.123 0.000 1.580 246 C CB 1.198 28.758 27.740 -0.300 0.000 2.119 246 C HN 1.013 nan 8.230 nan 0.000 0.479 247 V N -0.278 119.658 119.914 0.036 0.000 3.052 247 V HA 0.099 4.219 4.120 0.000 0.000 0.254 247 V C 0.843 176.985 176.094 0.080 0.000 1.100 247 V CA 1.004 63.342 62.300 0.064 0.000 1.112 247 V CB -0.499 31.363 31.823 0.065 0.000 0.738 247 V HN 0.730 nan 8.190 nan 0.000 0.469 248 S N 1.401 117.156 115.700 0.092 0.000 2.601 248 S HA 0.719 5.189 4.470 0.000 0.000 0.271 248 S C 0.539 175.257 174.600 0.197 0.000 1.305 248 S CA 0.062 58.338 58.200 0.127 0.000 1.022 248 S CB 1.181 64.440 63.200 0.098 0.000 0.940 248 S HN 0.966 nan 8.310 nan 0.000 0.525 249 A N 1.218 124.139 122.820 0.169 0.000 2.567 249 A HA 0.461 4.781 4.320 0.000 0.000 0.240 249 A C 1.511 179.207 177.584 0.188 0.000 1.053 249 A CA 0.362 52.487 52.037 0.147 0.000 0.755 249 A CB -1.172 17.890 19.000 0.104 0.000 0.978 249 A HN 1.821 nan 8.150 nan 0.000 0.507 250 G N 1.529 110.396 108.800 0.113 0.000 2.179 250 G HA2 -0.193 3.767 3.960 0.000 0.000 0.260 250 G HA3 -0.193 3.767 3.960 0.000 0.000 0.260 250 G C 0.227 175.087 174.900 -0.067 0.000 0.977 250 G CA 0.575 45.688 45.100 0.022 0.000 0.641 250 G HN 1.065 nan 8.290 nan 0.000 0.533 251 H N -0.104 119.017 119.070 0.085 0.000 2.651 251 H HA 0.696 5.252 4.556 0.000 0.000 0.353 251 H C 0.608 175.940 175.328 0.007 0.000 1.178 251 H CA 0.299 56.393 56.048 0.078 0.000 1.224 251 H CB 1.908 31.742 29.762 0.120 0.000 1.702 251 H HN 0.875 nan 8.280 nan 0.000 0.550 252 G N 0.446 109.300 108.800 0.091 0.000 2.325 252 G HA2 0.129 4.089 3.960 0.000 0.000 0.295 252 G HA3 0.129 4.089 3.960 0.000 0.000 0.295 252 G C -3.180 171.659 174.900 -0.102 0.000 1.274 252 G CA -1.008 44.077 45.100 -0.024 0.000 0.857 252 G HN 0.231 nan 8.290 nan 0.000 0.499 253 P HA 0.326 nan 4.420 nan 0.000 0.264 253 P C 0.619 177.615 177.300 -0.508 0.000 1.193 253 P CA 0.597 63.470 63.100 -0.378 0.000 0.763 253 P CB 0.808 32.330 31.700 -0.295 0.000 0.810 254 G N 2.191 110.339 108.800 -1.087 0.000 2.539 254 G HA2 0.466 4.426 3.960 0.000 0.000 0.258 254 G HA3 0.466 4.426 3.960 0.000 0.000 0.258 254 G C -0.991 173.695 174.900 -0.356 0.000 1.202 254 G CA -0.263 44.422 45.100 -0.692 0.000 0.851 254 G HN 0.367 nan 8.290 nan 0.000 0.556 255 V N 1.101 120.912 119.914 -0.172 0.000 2.623 255 V HA 0.329 4.449 4.120 0.000 0.000 0.304 255 V C -0.337 175.785 176.094 0.047 0.000 1.054 255 V CA -0.698 61.549 62.300 -0.089 0.000 0.882 255 V CB 1.930 33.666 31.823 -0.146 0.000 1.002 255 V HN 0.545 nan 8.190 nan 0.000 0.424 256 V N 5.441 125.385 119.914 0.049 0.000 2.350 256 V HA 0.335 4.455 4.120 0.000 0.000 0.276 256 V C 0.201 176.341 176.094 0.077 0.000 1.028 256 V CA -0.564 61.787 62.300 0.085 0.000 0.860 256 V CB 1.803 33.666 31.823 0.067 0.000 0.990 256 V HN 0.649 nan 8.190 nan 0.000 0.453 257 V N 7.016 126.992 119.914 0.103 0.000 2.655 257 V HA 0.095 4.215 4.120 0.000 0.000 0.300 257 V C 1.159 177.274 176.094 0.036 0.000 1.044 257 V CA 0.650 62.998 62.300 0.079 0.000 1.095 257 V CB 0.984 32.859 31.823 0.086 0.000 0.952 257 V HN 0.894 nan 8.190 nan 0.000 0.485 258 I N 1.622 122.211 120.570 0.031 0.000 4.288 258 I HA 0.504 4.674 4.170 0.000 0.000 0.331 258 I C 0.298 176.424 176.117 0.015 0.000 1.322 258 I CA 0.303 61.616 61.300 0.022 0.000 1.149 258 I CB 0.497 38.532 38.000 0.058 0.000 1.112 258 I HN 0.591 nan 8.210 nan 0.000 0.403 259 M N 1.017 120.627 119.600 0.016 0.000 2.414 259 M HA 0.498 4.978 4.480 0.000 0.000 0.287 259 M C -1.725 174.570 176.300 -0.009 0.000 1.181 259 M CA -0.112 55.193 55.300 0.007 0.000 0.933 259 M CB 2.512 35.147 32.600 0.057 0.000 1.732 259 M HN 0.019 nan 8.290 nan 0.000 0.486 260 T N 2.348 116.883 114.554 -0.032 0.000 2.932 260 T HA 0.903 5.253 4.350 0.000 0.000 0.318 260 T C -0.807 173.867 174.700 -0.043 0.000 1.265 260 T CA 0.470 62.549 62.100 -0.036 0.000 1.036 260 T CB 1.829 70.665 68.868 -0.053 0.000 1.209 260 T HN 1.212 nan 8.240 nan 0.000 0.484 261 G N 2.640 111.420 108.800 -0.034 0.000 2.392 261 G HA2 0.403 4.363 3.960 0.000 0.000 0.260 261 G HA3 0.403 4.363 3.960 0.000 0.000 0.260 261 G C -1.838 173.045 174.900 -0.028 0.000 1.226 261 G CA -0.460 44.622 45.100 -0.031 0.000 0.913 261 G HN 0.805 nan 8.290 nan 0.000 0.483 262 D N -0.480 119.905 120.400 -0.025 0.000 2.229 262 D HA 0.427 5.067 4.640 0.000 0.000 0.249 262 D C 1.670 177.948 176.300 -0.035 0.000 1.027 262 D CA 0.051 54.034 54.000 -0.028 0.000 0.923 262 D CB 1.583 42.372 40.800 -0.018 0.000 1.174 262 D HN 0.547 nan 8.370 nan 0.000 0.443 263 E N 0.398 120.574 120.200 -0.039 0.000 2.265 263 E HA -0.189 4.161 4.350 0.000 0.000 0.196 263 E C 1.245 177.817 176.600 -0.046 0.000 0.996 263 E CA 1.007 57.379 56.400 -0.048 0.000 0.832 263 E CB -0.200 29.474 29.700 -0.043 0.000 0.756 263 E HN 0.312 nan 8.360 nan 0.000 0.491 264 S N 0.170 115.852 115.700 -0.030 0.000 2.515 264 S HA 0.031 4.501 4.470 0.000 0.000 0.231 264 S C 1.558 176.148 174.600 -0.017 0.000 0.987 264 S CA 0.206 58.394 58.200 -0.019 0.000 0.936 264 S CB 0.168 63.365 63.200 -0.006 0.000 0.766 264 S HN 0.103 nan 8.310 nan 0.000 0.528 265 K N 0.228 120.612 120.400 -0.027 0.000 2.425 265 K HA 0.470 4.790 4.320 0.000 0.000 0.201 265 K C -0.028 176.528 176.600 -0.074 0.000 1.128 265 K CA 0.148 56.420 56.287 -0.026 0.000 1.000 265 K CB 0.790 33.291 32.500 0.000 0.000 0.961 265 K HN 0.432 nan 8.250 nan 0.000 0.555 266 I N 1.723 122.239 120.570 -0.091 0.000 2.499 266 I HA 0.247 4.417 4.170 0.000 0.000 0.288 266 I C -1.363 174.657 176.117 -0.161 0.000 1.048 266 I CA -1.155 60.073 61.300 -0.120 0.000 1.062 266 I CB 2.297 40.248 38.000 -0.081 0.000 1.238 266 I HN -0.239 nan 8.210 nan 0.000 0.426 267 L N 9.444 130.512 121.223 -0.258 0.000 2.377 267 L HA 0.626 4.966 4.340 0.000 0.000 0.270 267 L C -2.612 174.122 176.870 -0.225 0.000 0.991 267 L CA -2.110 52.545 54.840 -0.307 0.000 0.851 267 L CB 1.234 42.938 42.059 -0.592 0.000 1.218 267 L HN 0.197 nan 8.230 nan 0.000 0.420 268 P HA 0.222 nan 4.420 nan 0.000 0.276 268 P C -1.130 176.137 177.300 -0.056 0.000 1.230 268 P CA -0.019 63.035 63.100 -0.077 0.000 0.776 268 P CB 0.606 32.270 31.700 -0.059 0.000 0.888 269 E N 2.097 122.282 120.200 -0.025 0.000 2.145 269 E HA 0.146 4.496 4.350 0.000 0.000 0.262 269 E C -0.338 176.260 176.600 -0.004 0.000 0.883 269 E CA -0.550 55.851 56.400 0.002 0.000 0.748 269 E CB 1.586 31.309 29.700 0.039 0.000 1.140 269 E HN 0.489 nan 8.360 nan 0.000 0.417 270 E N 2.846 123.041 120.200 -0.009 0.000 2.299 270 E HA 0.222 4.572 4.350 0.000 0.000 0.272 270 E C -0.302 176.294 176.600 -0.007 0.000 1.043 270 E CA -0.413 55.980 56.400 -0.012 0.000 0.895 270 E CB 0.657 30.347 29.700 -0.016 0.000 1.011 270 E HN 0.323 nan 8.360 nan 0.000 0.432 271 V N 0.998 120.908 119.914 -0.008 0.000 3.158 271 V HA 0.365 4.485 4.120 0.000 0.000 0.311 271 V C 0.655 176.743 176.094 -0.010 0.000 1.181 271 V CA -0.623 61.673 62.300 -0.006 0.000 1.054 271 V CB 1.807 33.629 31.823 -0.002 0.000 1.085 271 V HN 0.789 nan 8.190 nan 0.000 0.446 272 E N 0.029 120.223 120.200 -0.010 0.000 2.152 272 E HA 0.035 4.385 4.350 0.000 0.000 0.192 272 E C 0.608 177.199 176.600 -0.014 0.000 0.983 272 E CA 0.898 57.291 56.400 -0.013 0.000 0.818 272 E CB 0.261 29.952 29.700 -0.014 0.000 0.758 272 E HN 0.553 nan 8.360 nan 0.000 0.467 273 R N -0.110 120.382 120.500 -0.013 0.000 2.515 273 R HA 0.493 4.833 4.340 0.000 0.000 0.291 273 R C -1.982 174.312 176.300 -0.010 0.000 1.046 273 R CA -0.196 55.893 56.100 -0.019 0.000 0.914 273 R CB 1.773 32.056 30.300 -0.029 0.000 1.191 273 R HN -0.045 nan 8.270 nan 0.000 0.435 274 A N 4.611 127.426 122.820 -0.008 0.000 2.611 274 A HA 0.458 4.778 4.320 0.000 0.000 0.282 274 A C -1.664 175.925 177.584 0.008 0.000 1.114 274 A CA -0.687 51.360 52.037 0.017 0.000 0.800 274 A CB 0.847 19.860 19.000 0.021 0.000 1.325 274 A HN 0.641 nan 8.150 nan 0.000 0.411 275 N N 2.651 121.342 118.700 -0.015 0.000 2.425 275 N HA 0.234 4.974 4.740 0.000 0.000 0.289 275 N C 0.749 176.210 175.510 -0.083 0.000 1.074 275 N CA -0.386 52.637 53.050 -0.046 0.000 0.905 275 N CB 1.684 40.125 38.487 -0.077 0.000 1.586 275 N HN 0.666 nan 8.380 nan 0.000 0.490 276 I N 1.087 121.657 120.570 -0.001 0.000 2.567 276 I HA -0.132 4.038 4.170 0.000 0.000 0.257 276 I C 1.800 177.856 176.117 -0.102 0.000 1.184 276 I CA 1.246 62.580 61.300 0.056 0.000 1.451 276 I CB -0.220 37.810 38.000 0.051 0.000 1.089 276 I HN 0.414 nan 8.210 nan 0.000 0.441 277 S N 0.812 116.415 115.700 -0.162 0.000 2.442 277 S HA -0.181 4.289 4.470 0.000 0.000 0.236 277 S C 1.438 175.866 174.600 -0.287 0.000 1.007 277 S CA 1.222 59.295 58.200 -0.211 0.000 0.965 277 S CB -0.649 62.448 63.200 -0.170 0.000 0.773 277 S HN 0.505 nan 8.310 nan 0.000 0.504 278 D N 0.639 120.765 120.400 -0.457 0.000 2.310 278 D HA -0.021 4.619 4.640 0.000 0.000 0.212 278 D C 0.575 176.498 176.300 -0.629 0.000 0.965 278 D CA 0.966 54.608 54.000 -0.596 0.000 0.879 278 D CB -0.186 40.127 40.800 -0.812 0.000 0.921 278 D HN 0.681 nan 8.370 nan 0.000 0.510 279 Y N -0.831 119.390 120.300 -0.132 0.000 2.481 279 Y HA 0.314 4.864 4.550 0.000 0.000 0.247 279 Y C 1.761 177.512 175.900 -0.249 0.000 1.151 279 Y CA -0.174 57.832 58.100 -0.157 0.000 1.238 279 Y CB 0.381 38.749 38.460 -0.154 0.000 1.179 279 Y HN -0.135 nan 8.280 nan 0.000 0.524 280 L N -1.737 119.364 121.223 -0.202 0.000 3.087 280 L HA 0.217 4.557 4.340 0.000 0.000 0.169 280 L C 0.804 177.604 176.870 -0.117 0.000 1.276 280 L CA -0.235 54.379 54.840 -0.376 0.000 0.865 280 L CB -0.580 41.215 42.059 -0.440 0.000 1.368 280 L HN -0.268 nan 8.230 nan 0.000 0.548 281 V N 0.000 119.823 119.914 -0.151 0.000 2.409 281 V HA 0.000 4.120 4.120 0.000 0.000 0.244 281 V CA 0.000 62.243 62.300 -0.095 0.000 1.235 281 V CB 0.000 31.683 31.823 -0.233 0.000 1.184 281 V HN 0.000 nan 8.190 nan 0.000 0.556