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 3gdu_1_C DATA FIRST_RESID 42 DATA SEQUENCE ETPASYNLAV RRAAPAVVNV YNRGLNTXXX XQLEIRTLGS GVIMDQRGYI DATA SEQUENCE ITNKHVINDA DQIIVALQDG RVFEALLVGS DSLTDLAVLK INATGGLPTI DATA SEQUENCE PINARRVPHI GDVVLAIGNP YNLGQTITQG IISATGRIGX XPTGRQNFLQ DATA SEQUENCE TDASINPGNX GGALVNSLGE LMGINTLSFD KSNXXETPEG IGFAIPFQLA DATA SEQUENCE TKIMDKLIRD GRVIRGYIGI GGREXXXXXX XXXXXXQLQG IVVNEVSPDG DATA SEQUENCE PAANAGIQVN DLIISVDNKP AISALETMAQ VAEIRPGSVI PVVVMRDDKQ DATA SEQUENCE LTLQVTIQEY PAT 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 42 E HA 0.000 nan 4.350 nan 0.000 0.291 42 E C 0.000 176.590 176.600 -0.017 0.000 1.382 42 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 42 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 43 T N 1.884 116.424 114.554 -0.022 0.000 2.797 43 T HA 0.654 5.003 4.350 -0.002 0.000 0.279 43 T C -1.821 172.857 174.700 -0.036 0.000 0.991 43 T CA -1.400 60.683 62.100 -0.027 0.000 0.979 43 T CB 1.305 70.155 68.868 -0.030 0.000 0.943 43 T HN 0.234 nan 8.240 nan 0.000 0.444 44 P HA 0.341 nan 4.420 nan 0.000 0.268 44 P C -0.099 177.157 177.300 -0.073 0.000 1.204 44 P CA -0.458 62.616 63.100 -0.043 0.000 0.768 44 P CB 0.241 31.922 31.700 -0.032 0.000 0.842 45 A N 2.352 125.119 122.820 -0.088 0.000 2.545 45 A HA 0.367 4.686 4.320 -0.002 0.000 0.253 45 A C 0.603 178.058 177.584 -0.214 0.000 1.074 45 A CA 0.428 52.371 52.037 -0.157 0.000 0.760 45 A CB -0.550 18.366 19.000 -0.140 0.000 1.005 45 A HN 0.644 nan 8.150 nan 0.000 0.506 46 S N 1.590 117.099 115.700 -0.320 0.000 2.556 46 S HA 0.621 5.090 4.470 -0.002 0.000 0.271 46 S C -0.681 173.654 174.600 -0.441 0.000 1.135 46 S CA -0.520 57.507 58.200 -0.288 0.000 0.858 46 S CB 0.739 63.872 63.200 -0.112 0.000 1.114 46 S HN 0.541 nan 8.310 nan 0.000 0.468 47 Y N 2.387 122.688 120.300 0.002 0.000 2.584 47 Y HA 0.385 4.934 4.550 -0.002 0.000 0.254 47 Y C 2.037 177.937 175.900 0.001 0.000 1.177 47 Y CA -0.334 57.766 58.100 0.001 0.000 1.216 47 Y CB -0.039 38.422 38.460 0.001 0.000 1.172 47 Y HN 0.788 nan 8.280 nan 0.000 0.529 48 N N 0.902 119.653 118.700 0.085 0.000 2.184 48 N HA -0.236 4.503 4.740 -0.002 0.000 0.190 48 N C 1.910 177.449 175.510 0.048 0.000 1.011 48 N CA 1.089 54.174 53.050 0.057 0.000 0.867 48 N CB 0.003 38.505 38.487 0.025 0.000 0.993 48 N HN 0.407 nan 8.380 nan 0.000 0.433 49 L N 1.607 122.855 121.223 0.041 0.000 1.971 49 L HA -0.148 4.191 4.340 -0.002 0.000 0.215 49 L C 2.462 179.357 176.870 0.042 0.000 1.072 49 L CA 2.282 57.142 54.840 0.033 0.000 0.758 49 L CB -1.105 40.969 42.059 0.024 0.000 0.889 49 L HN 0.209 nan 8.230 nan 0.000 0.433 50 A N -1.331 121.530 122.820 0.068 0.000 1.978 50 A HA -0.152 4.167 4.320 -0.002 0.000 0.220 50 A C 2.240 179.848 177.584 0.040 0.000 1.170 50 A CA 1.973 54.042 52.037 0.054 0.000 0.636 50 A CB -1.118 17.927 19.000 0.075 0.000 0.810 50 A HN 0.383 nan 8.150 nan 0.000 0.448 51 V N 0.138 120.083 119.914 0.053 0.000 2.237 51 V HA -0.277 3.842 4.120 -0.002 0.000 0.245 51 V C 2.563 178.674 176.094 0.027 0.000 1.046 51 V CA 2.246 64.569 62.300 0.039 0.000 1.007 51 V CB -0.820 31.032 31.823 0.048 0.000 0.638 51 V HN 0.561 nan 8.190 nan 0.000 0.445 52 R N -0.293 120.223 120.500 0.026 0.000 2.200 52 R HA -0.118 4.221 4.340 -0.002 0.000 0.234 52 R C 2.425 178.734 176.300 0.014 0.000 1.127 52 R CA 1.163 57.274 56.100 0.019 0.000 0.989 52 R CB -0.323 29.987 30.300 0.017 0.000 0.869 52 R HN 0.508 nan 8.270 nan 0.000 0.459 53 R N -0.266 120.242 120.500 0.013 0.000 2.100 53 R HA 0.058 4.397 4.340 -0.002 0.000 0.220 53 R C 1.929 178.229 176.300 0.001 0.000 1.091 53 R CA 1.262 57.365 56.100 0.006 0.000 0.986 53 R CB 0.101 30.403 30.300 0.004 0.000 0.888 53 R HN 0.164 nan 8.270 nan 0.000 0.444 54 A N 0.170 122.992 122.820 0.003 0.000 2.026 54 A HA 0.314 4.633 4.320 -0.002 0.000 0.201 54 A C 2.096 179.681 177.584 0.002 0.000 1.318 54 A CA 0.527 52.562 52.037 -0.003 0.000 0.857 54 A CB -0.105 18.890 19.000 -0.009 0.000 0.939 54 A HN 0.243 nan 8.150 nan 0.000 0.476 55 A N 1.238 124.063 122.820 0.009 0.000 1.903 55 A HA -0.101 4.218 4.320 -0.002 0.000 0.219 55 A C 0.110 177.702 177.584 0.014 0.000 1.191 55 A CA 2.265 54.309 52.037 0.012 0.000 0.638 55 A CB -1.818 17.192 19.000 0.017 0.000 0.823 55 A HN 0.406 nan 8.150 nan 0.000 0.451 56 P HA -0.181 nan 4.420 nan 0.000 0.216 56 P C 1.479 178.790 177.300 0.018 0.000 1.154 56 P CA 2.104 65.216 63.100 0.020 0.000 0.865 56 P CB -0.150 31.561 31.700 0.017 0.000 0.789 57 A N -1.332 121.494 122.820 0.009 0.000 2.206 57 A HA 0.051 4.370 4.320 -0.002 0.000 0.211 57 A C 0.860 178.446 177.584 0.004 0.000 1.158 57 A CA 0.486 52.525 52.037 0.004 0.000 0.761 57 A CB -0.757 18.242 19.000 -0.002 0.000 0.801 57 A HN 0.053 nan 8.150 nan 0.000 0.473 58 V N 1.535 121.453 119.914 0.007 0.000 2.383 58 V HA 0.395 4.514 4.120 -0.002 0.000 0.275 58 V C 0.248 176.347 176.094 0.009 0.000 1.036 58 V CA -0.301 62.001 62.300 0.003 0.000 0.889 58 V CB 0.987 32.809 31.823 -0.001 0.000 0.985 58 V HN 0.353 nan 8.190 nan 0.000 0.459 59 V N 2.823 122.739 119.914 0.003 0.000 2.994 59 V HA 0.714 4.833 4.120 -0.002 0.000 0.318 59 V C -0.320 175.762 176.094 -0.020 0.000 1.085 59 V CA -1.088 61.223 62.300 0.017 0.000 0.998 59 V CB 2.256 34.099 31.823 0.035 0.000 1.063 59 V HN 0.713 nan 8.190 nan 0.000 0.447 60 N N 1.491 120.186 118.700 -0.009 0.000 2.439 60 N HA 0.511 5.250 4.740 -0.002 0.000 0.249 60 N C -0.698 174.661 175.510 -0.252 0.000 1.003 60 N CA -0.203 52.751 53.050 -0.161 0.000 0.942 60 N CB 1.370 39.806 38.487 -0.085 0.000 1.115 60 N HN 0.642 nan 8.380 nan 0.000 0.505 61 V N 3.799 123.511 119.914 -0.336 0.000 2.383 61 V HA 0.290 4.410 4.120 -0.002 0.000 0.275 61 V C -0.738 175.133 176.094 -0.372 0.000 1.036 61 V CA -0.486 61.682 62.300 -0.220 0.000 0.889 61 V CB -0.260 31.489 31.823 -0.122 0.000 0.985 61 V HN 0.477 nan 8.190 nan 0.000 0.459 62 Y N 3.575 123.878 120.300 0.005 0.000 2.335 62 Y HA 0.455 5.004 4.550 -0.001 0.000 0.338 62 Y C 0.418 176.320 175.900 0.003 0.000 0.977 62 Y CA -0.853 57.250 58.100 0.004 0.000 1.114 62 Y CB 1.294 39.761 38.460 0.010 0.000 1.182 62 Y HN 0.582 nan 8.280 nan 0.000 0.463 63 N N 4.358 123.131 118.700 0.123 0.000 2.425 63 N HA 0.383 5.122 4.740 -0.002 0.000 0.268 63 N C -1.217 174.344 175.510 0.085 0.000 0.991 63 N CA -0.766 52.331 53.050 0.079 0.000 0.931 63 N CB 0.683 39.191 38.487 0.036 0.000 1.130 63 N HN 0.830 nan 8.380 nan 0.000 0.493 64 R N 1.454 121.996 120.500 0.070 0.000 2.750 64 R HA 0.823 5.162 4.340 -0.002 0.000 0.281 64 R C -0.186 176.136 176.300 0.036 0.000 0.972 64 R CA -1.280 54.852 56.100 0.052 0.000 0.912 64 R CB 1.477 31.803 30.300 0.044 0.000 1.187 64 R HN 0.434 nan 8.270 nan 0.000 0.464 65 G N 0.186 109.004 108.800 0.029 0.000 2.574 65 G HA2 0.647 4.606 3.960 -0.002 0.000 0.299 65 G HA3 0.647 4.606 3.960 -0.002 0.000 0.299 65 G C -1.294 173.617 174.900 0.017 0.000 1.298 65 G CA -0.791 44.323 45.100 0.023 0.000 0.952 65 G HN 0.579 nan 8.290 nan 0.000 0.477 66 L N 0.999 122.230 121.223 0.014 0.000 2.275 66 L HA 0.797 5.136 4.340 -0.002 0.000 0.288 66 L C -0.381 176.495 176.870 0.010 0.000 1.046 66 L CA -1.260 53.587 54.840 0.010 0.000 0.805 66 L CB 0.666 42.730 42.059 0.008 0.000 1.193 66 L HN 0.608 nan 8.230 nan 0.000 0.426 67 N N 1.700 120.405 118.700 0.009 0.000 2.342 67 N HA 0.608 5.348 4.740 -0.002 0.000 0.293 67 N C 0.566 176.080 175.510 0.007 0.000 1.026 67 N CA 0.257 53.312 53.050 0.009 0.000 0.857 67 N CB 1.670 40.164 38.487 0.010 0.000 1.256 67 N HN 1.022 nan 8.380 nan 0.000 0.484 74 L N 2.742 123.965 121.223 0.001 0.000 2.410 74 L HA 0.238 4.577 4.340 -0.002 0.000 0.273 74 L C -0.355 176.517 176.870 0.003 0.000 1.152 74 L CA 0.561 55.403 54.840 0.003 0.000 0.855 74 L CB 0.296 42.354 42.059 -0.002 0.000 1.129 74 L HN 0.495 nan 8.230 nan 0.000 0.463 75 E N 3.506 123.713 120.200 0.012 0.000 2.343 75 E HA 0.438 4.787 4.350 -0.002 0.000 0.278 75 E C -1.067 175.552 176.600 0.031 0.000 0.910 75 E CA -0.916 55.494 56.400 0.016 0.000 0.757 75 E CB 1.718 31.429 29.700 0.017 0.000 1.218 75 E HN 0.387 nan 8.360 nan 0.000 0.435 76 I N 3.502 124.098 120.570 0.043 0.000 2.505 76 I HA 0.039 4.208 4.170 -0.002 0.000 0.287 76 I C 1.492 177.647 176.117 0.063 0.000 1.104 76 I CA -0.042 61.302 61.300 0.073 0.000 1.387 76 I CB 0.247 38.316 38.000 0.116 0.000 1.404 76 I HN 0.651 nan 8.210 nan 0.000 0.528 77 R N 3.139 123.674 120.500 0.057 0.000 2.189 77 R HA 0.249 4.588 4.340 -0.002 0.000 0.203 77 R C -0.039 176.289 176.300 0.048 0.000 1.012 77 R CA 0.314 56.442 56.100 0.047 0.000 1.015 77 R CB 0.175 30.498 30.300 0.038 0.000 0.938 77 R HN 0.490 nan 8.270 nan 0.000 0.472 78 T N 1.440 116.025 114.554 0.051 0.000 3.097 78 T HA 0.465 4.814 4.350 -0.002 0.000 0.332 78 T C -1.686 173.027 174.700 0.022 0.000 1.269 78 T CA -0.922 61.199 62.100 0.035 0.000 1.076 78 T CB 2.027 70.910 68.868 0.026 0.000 1.209 78 T HN 0.224 nan 8.240 nan 0.000 0.474 79 L N 0.167 121.381 121.223 -0.015 0.000 2.388 79 L HA 1.117 5.456 4.340 -0.002 0.000 0.264 79 L C 0.049 176.825 176.870 -0.156 0.000 0.998 79 L CA -0.405 54.373 54.840 -0.104 0.000 0.817 79 L CB 1.717 43.721 42.059 -0.092 0.000 1.338 79 L HN 0.847 nan 8.230 nan 0.000 0.414 80 G N 0.112 108.771 108.800 -0.235 0.000 2.772 80 G HA2 0.738 4.697 3.960 -0.002 0.000 0.284 80 G HA3 0.738 4.697 3.960 -0.002 0.000 0.284 80 G C -1.476 173.292 174.900 -0.220 0.000 1.217 80 G CA -0.372 44.609 45.100 -0.198 0.000 0.831 80 G HN 0.757 nan 8.290 nan 0.000 0.523 81 S N -1.995 113.612 115.700 -0.154 0.000 2.709 81 S HA 0.908 5.377 4.470 -0.002 0.000 0.302 81 S C -0.200 174.348 174.600 -0.087 0.000 1.127 81 S CA -0.036 58.091 58.200 -0.121 0.000 0.905 81 S CB 1.855 65.005 63.200 -0.084 0.000 1.151 81 S HN 1.439 nan 8.310 nan 0.000 0.510 82 G N -0.257 108.509 108.800 -0.057 0.000 2.690 82 G HA2 0.608 4.567 3.960 -0.002 0.000 0.291 82 G HA3 0.608 4.567 3.960 -0.002 0.000 0.291 82 G C -1.994 172.897 174.900 -0.015 0.000 1.403 82 G CA -0.523 44.557 45.100 -0.032 0.000 0.864 82 G HN 0.618 nan 8.290 nan 0.000 0.480 83 V N 1.512 121.424 119.914 -0.003 0.000 2.409 83 V HA 0.343 4.462 4.120 -0.002 0.000 0.290 83 V C 0.076 176.174 176.094 0.007 0.000 1.017 83 V CA -0.571 61.731 62.300 0.003 0.000 0.841 83 V CB 1.318 33.148 31.823 0.010 0.000 1.003 83 V HN 0.669 nan 8.190 nan 0.000 0.426 84 I N 6.051 126.620 120.570 -0.000 0.000 2.494 84 I HA 0.063 4.232 4.170 -0.002 0.000 0.289 84 I C 1.321 177.443 176.117 0.008 0.000 1.106 84 I CA 0.125 61.423 61.300 -0.003 0.000 1.369 84 I CB 0.796 38.782 38.000 -0.023 0.000 1.410 84 I HN 0.617 nan 8.210 nan 0.000 0.523 85 M N 3.869 123.486 119.600 0.028 0.000 2.325 85 M HA 0.066 4.545 4.480 -0.002 0.000 0.265 85 M C 0.382 176.699 176.300 0.028 0.000 1.094 85 M CA 1.077 56.394 55.300 0.028 0.000 1.161 85 M CB -0.923 31.701 32.600 0.039 0.000 1.358 85 M HN 0.593 nan 8.290 nan 0.000 0.446 86 D N -1.346 119.083 120.400 0.049 0.000 2.533 86 D HA 0.219 4.858 4.640 -0.002 0.000 0.247 86 D C 0.573 176.891 176.300 0.029 0.000 1.056 86 D CA -0.549 53.480 54.000 0.048 0.000 1.054 86 D CB 0.667 41.515 40.800 0.080 0.000 1.400 86 D HN -0.192 nan 8.370 nan 0.000 0.533 87 Q N -0.271 119.541 119.800 0.019 0.000 2.291 87 Q HA -0.003 4.336 4.340 -0.002 0.000 0.205 87 Q C 1.668 177.650 176.000 -0.030 0.000 0.970 87 Q CA 0.882 56.680 55.803 -0.008 0.000 0.876 87 Q CB -0.169 28.567 28.738 -0.003 0.000 0.935 87 Q HN 0.520 nan 8.270 nan 0.000 0.455 88 R N -0.626 119.879 120.500 0.007 0.000 2.293 88 R HA -0.075 4.264 4.340 -0.002 0.000 0.219 88 R C 1.285 177.447 176.300 -0.230 0.000 1.091 88 R CA 0.786 56.857 56.100 -0.049 0.000 1.004 88 R CB -0.032 30.339 30.300 0.117 0.000 0.865 88 R HN 0.400 nan 8.270 nan 0.000 0.469 89 G N -0.697 107.995 108.800 -0.179 0.000 2.176 89 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.232 89 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.232 89 G C -0.148 174.604 174.900 -0.247 0.000 0.986 89 G CA -0.421 44.521 45.100 -0.263 0.000 0.643 89 G HN 0.297 nan 8.290 nan 0.000 0.522 90 Y N 0.442 120.701 120.300 -0.069 0.000 2.610 90 Y HA 0.502 5.051 4.550 -0.001 0.000 0.332 90 Y C 1.306 177.178 175.900 -0.047 0.000 1.201 90 Y CA 0.205 58.275 58.100 -0.050 0.000 1.465 90 Y CB 0.484 38.924 38.460 -0.034 0.000 1.283 90 Y HN 0.145 nan 8.280 nan 0.000 0.563 91 I N 4.874 125.512 120.570 0.113 0.000 2.533 91 I HA 0.329 4.498 4.170 -0.002 0.000 0.290 91 I C -0.669 175.477 176.117 0.048 0.000 1.056 91 I CA -0.705 60.624 61.300 0.049 0.000 1.057 91 I CB 1.787 39.789 38.000 0.004 0.000 1.240 91 I HN 0.421 nan 8.210 nan 0.000 0.423 92 I N 4.470 125.060 120.570 0.034 0.000 2.396 92 I HA 0.443 4.612 4.170 -0.002 0.000 0.292 92 I C 0.297 176.418 176.117 0.007 0.000 0.999 92 I CA 0.096 61.410 61.300 0.023 0.000 1.310 92 I CB 1.782 39.798 38.000 0.027 0.000 1.404 92 I HN 0.594 nan 8.210 nan 0.000 0.496 93 T N 4.029 118.581 114.554 -0.003 0.000 2.711 93 T HA 0.298 4.647 4.350 -0.002 0.000 0.302 93 T C -1.020 173.657 174.700 -0.038 0.000 1.373 93 T CA -0.776 61.306 62.100 -0.030 0.000 1.000 93 T CB 1.259 70.095 68.868 -0.052 0.000 1.483 93 T HN 0.639 nan 8.240 nan 0.000 0.499 94 N N 1.595 120.238 118.700 -0.095 0.000 2.514 94 N HA 0.249 4.988 4.740 -0.002 0.000 0.277 94 N C 1.097 176.519 175.510 -0.147 0.000 1.126 94 N CA -0.473 52.508 53.050 -0.115 0.000 0.978 94 N CB 1.196 39.523 38.487 -0.266 0.000 1.106 94 N HN 0.554 nan 8.380 nan 0.000 0.461 95 K N 1.844 122.227 120.400 -0.028 0.000 2.147 95 K HA -0.206 4.113 4.320 -0.002 0.000 0.205 95 K C 1.637 178.234 176.600 -0.006 0.000 1.049 95 K CA 1.189 57.473 56.287 -0.005 0.000 0.936 95 K CB -0.036 32.487 32.500 0.038 0.000 0.722 95 K HN 0.712 nan 8.250 nan 0.000 0.446 96 H N -0.897 118.181 119.070 0.013 0.000 2.563 96 H HA 0.007 4.562 4.556 -0.002 0.000 0.272 96 H C 1.384 176.713 175.328 0.002 0.000 1.005 96 H CA 0.647 56.700 56.048 0.008 0.000 1.171 96 H CB 0.111 29.879 29.762 0.009 0.000 1.351 96 H HN 0.048 nan 8.280 nan 0.000 0.602 97 V N 1.585 121.260 119.914 -0.399 0.000 2.825 97 V HA -0.092 4.027 4.120 -0.002 0.000 0.246 97 V C 1.847 177.876 176.094 -0.109 0.000 1.068 97 V CA 1.202 63.336 62.300 -0.277 0.000 1.088 97 V CB -0.079 31.554 31.823 -0.317 0.000 0.733 97 V HN 0.482 nan 8.190 nan 0.000 0.468 98 I N -2.871 117.652 120.570 -0.078 0.000 3.927 98 I HA 0.397 4.566 4.170 -0.002 0.000 0.332 98 I C 0.232 176.348 176.117 -0.002 0.000 1.485 98 I CA -0.655 60.629 61.300 -0.027 0.000 1.131 98 I CB -0.602 37.385 38.000 -0.021 0.000 1.092 98 I HN -0.073 nan 8.210 nan 0.000 0.410 99 N N 2.951 121.655 118.700 0.007 0.000 2.468 99 N HA -0.000 4.739 4.740 -0.002 0.000 0.265 99 N C -0.041 175.483 175.510 0.023 0.000 1.199 99 N CA 0.626 53.690 53.050 0.023 0.000 0.928 99 N CB 0.187 38.698 38.487 0.041 0.000 1.059 99 N HN 0.222 nan 8.380 nan 0.000 0.467 100 D N -0.576 119.837 120.400 0.022 0.000 2.772 100 D HA -0.190 4.449 4.640 -0.002 0.000 0.233 100 D C -0.507 175.806 176.300 0.022 0.000 1.143 100 D CA 0.667 54.680 54.000 0.021 0.000 0.700 100 D CB -1.243 39.570 40.800 0.022 0.000 1.076 100 D HN 0.582 nan 8.370 nan 0.000 0.430 101 A N 0.507 123.340 122.820 0.022 0.000 2.350 101 A HA 0.263 4.582 4.320 -0.002 0.000 0.293 101 A C 1.261 178.860 177.584 0.025 0.000 1.231 101 A CA -0.345 51.707 52.037 0.025 0.000 0.883 101 A CB 0.584 19.600 19.000 0.026 0.000 1.133 101 A HN -0.052 nan 8.150 nan 0.000 0.533 102 D N 0.880 121.295 120.400 0.025 0.000 2.117 102 D HA -0.084 4.555 4.640 -0.002 0.000 0.197 102 D C 0.762 177.076 176.300 0.024 0.000 0.987 102 D CA 1.558 55.571 54.000 0.022 0.000 0.829 102 D CB 0.308 41.119 40.800 0.019 0.000 0.961 102 D HN 0.760 nan 8.370 nan 0.000 0.460 103 Q N 0.106 119.924 119.800 0.030 0.000 2.305 103 Q HA 0.447 4.787 4.340 -0.002 0.000 0.271 103 Q C -1.464 174.565 176.000 0.049 0.000 1.046 103 Q CA -0.427 55.397 55.803 0.034 0.000 0.798 103 Q CB 1.744 30.499 28.738 0.028 0.000 1.286 103 Q HN -0.018 nan 8.270 nan 0.000 0.435 104 I N 4.995 125.598 120.570 0.054 0.000 2.328 104 I HA 0.320 4.489 4.170 -0.002 0.000 0.287 104 I C -0.452 175.723 176.117 0.097 0.000 1.012 104 I CA -0.752 60.591 61.300 0.071 0.000 1.195 104 I CB 1.061 39.091 38.000 0.051 0.000 1.350 104 I HN 0.493 nan 8.210 nan 0.000 0.464 105 I N 7.343 127.999 120.570 0.143 0.000 2.315 105 I HA 0.270 4.439 4.170 -0.002 0.000 0.291 105 I C 0.077 176.351 176.117 0.260 0.000 1.006 105 I CA -0.566 60.836 61.300 0.170 0.000 1.265 105 I CB 1.656 39.723 38.000 0.112 0.000 1.387 105 I HN 0.150 nan 8.210 nan 0.000 0.475 106 V N 6.488 126.533 119.914 0.219 0.000 2.347 106 V HA 0.568 4.687 4.120 -0.002 0.000 0.280 106 V C 0.439 176.691 176.094 0.263 0.000 1.021 106 V CA -0.621 61.809 62.300 0.217 0.000 0.847 106 V CB 1.475 33.388 31.823 0.150 0.000 0.990 106 V HN 0.850 nan 8.190 nan 0.000 0.444 107 A N 6.349 129.335 122.820 0.276 0.000 2.288 107 A HA 0.831 5.150 4.320 -0.002 0.000 0.320 107 A C -0.751 176.941 177.584 0.180 0.000 1.217 107 A CA -0.411 51.771 52.037 0.241 0.000 0.840 107 A CB 0.636 19.832 19.000 0.325 0.000 1.179 107 A HN 0.658 nan 8.150 nan 0.000 0.504 108 L N 1.022 122.346 121.223 0.170 0.000 2.431 108 L HA 0.334 4.673 4.340 -0.002 0.000 0.260 108 L C 1.546 178.473 176.870 0.095 0.000 1.098 108 L CA 0.014 54.933 54.840 0.132 0.000 0.800 108 L CB 0.534 42.692 42.059 0.166 0.000 1.210 108 L HN 0.717 nan 8.230 nan 0.000 0.465 109 Q N 0.372 120.216 119.800 0.073 0.000 2.311 109 Q HA -0.082 4.257 4.340 -0.002 0.000 0.203 109 Q C 0.887 176.916 176.000 0.048 0.000 0.954 109 Q CA 0.757 56.593 55.803 0.056 0.000 0.885 109 Q CB -0.230 28.534 28.738 0.044 0.000 0.963 109 Q HN 0.789 nan 8.270 nan 0.000 0.471 110 D N -0.955 119.477 120.400 0.054 0.000 2.363 110 D HA 0.060 4.699 4.640 -0.002 0.000 0.226 110 D C 1.214 177.534 176.300 0.033 0.000 1.020 110 D CA 0.890 54.916 54.000 0.043 0.000 0.892 110 D CB 0.042 40.872 40.800 0.050 0.000 0.900 110 D HN 0.256 nan 8.370 nan 0.000 0.531 111 G N 0.107 108.928 108.800 0.035 0.000 2.313 111 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.215 111 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.215 111 G C 0.383 175.276 174.900 -0.011 0.000 1.023 111 G CA -0.237 44.870 45.100 0.012 0.000 0.626 111 G HN 0.414 nan 8.290 nan 0.000 0.503 112 R N 0.334 120.830 120.500 -0.007 0.000 2.585 112 R HA 0.397 4.736 4.340 -0.002 0.000 0.275 112 R C -0.406 175.825 176.300 -0.114 0.000 1.018 112 R CA 0.544 56.581 56.100 -0.104 0.000 1.072 112 R CB 0.941 31.229 30.300 -0.019 0.000 0.953 112 R HN 0.160 nan 8.270 nan 0.000 0.419 113 V N 5.084 124.810 119.914 -0.313 0.000 2.483 113 V HA 0.408 4.527 4.120 -0.002 0.000 0.297 113 V C -0.672 175.202 176.094 -0.366 0.000 1.027 113 V CA -0.587 61.604 62.300 -0.181 0.000 0.855 113 V CB 1.173 32.931 31.823 -0.109 0.000 0.995 113 V HN 0.516 nan 8.190 nan 0.000 0.424 114 F N 1.371 121.330 119.950 0.015 0.000 2.613 114 F HA 0.568 5.094 4.527 -0.001 0.000 0.342 114 F C 0.497 176.304 175.800 0.011 0.000 1.066 114 F CA -0.927 57.076 58.000 0.005 0.000 1.002 114 F CB 1.373 40.372 39.000 -0.001 0.000 1.319 114 F HN 0.396 nan 8.300 nan 0.000 0.495 115 E N 1.139 121.468 120.200 0.215 0.000 2.073 115 E HA 0.572 4.921 4.350 -0.002 0.000 0.269 115 E C -0.978 175.685 176.600 0.104 0.000 0.917 115 E CA -0.708 55.765 56.400 0.122 0.000 0.757 115 E CB 1.050 30.794 29.700 0.073 0.000 1.111 115 E HN 0.712 nan 8.360 nan 0.000 0.410 116 A N 4.786 127.658 122.820 0.087 0.000 2.445 116 A HA 0.288 4.607 4.320 -0.002 0.000 0.242 116 A C -0.312 177.290 177.584 0.030 0.000 1.075 116 A CA -0.073 51.991 52.037 0.046 0.000 0.777 116 A CB 0.262 19.287 19.000 0.042 0.000 1.013 116 A HN 0.713 nan 8.150 nan 0.000 0.493 117 L N 2.521 123.751 121.223 0.011 0.000 2.287 117 L HA 0.288 4.627 4.340 -0.002 0.000 0.287 117 L C -0.283 176.603 176.870 0.027 0.000 1.022 117 L CA -0.909 53.941 54.840 0.015 0.000 0.814 117 L CB 1.383 43.444 42.059 0.003 0.000 1.217 117 L HN 0.646 nan 8.230 nan 0.000 0.420 118 L N 4.807 126.048 121.223 0.030 0.000 2.678 118 L HA 0.037 4.376 4.340 -0.002 0.000 0.276 118 L C 0.858 177.754 176.870 0.045 0.000 1.142 118 L CA 0.701 55.561 54.840 0.034 0.000 0.961 118 L CB 0.886 42.961 42.059 0.026 0.000 1.291 118 L HN 0.475 nan 8.230 nan 0.000 0.476 119 V N 4.510 124.464 119.914 0.067 0.000 2.667 119 V HA 0.298 4.417 4.120 -0.002 0.000 0.252 119 V C 1.259 177.383 176.094 0.049 0.000 1.065 119 V CA 1.078 63.431 62.300 0.088 0.000 1.083 119 V CB -1.125 30.796 31.823 0.164 0.000 0.692 119 V HN 1.015 nan 8.190 nan 0.000 0.468 120 G N -0.690 108.130 108.800 0.033 0.000 2.340 120 G HA2 0.459 4.418 3.960 -0.002 0.000 0.300 120 G HA3 0.459 4.418 3.960 -0.002 0.000 0.300 120 G C -0.989 173.917 174.900 0.010 0.000 1.488 120 G CA 0.044 45.154 45.100 0.016 0.000 0.878 120 G HN 0.579 nan 8.290 nan 0.000 0.618 121 S N -0.515 115.188 115.700 0.004 0.000 2.564 121 S HA 0.774 5.243 4.470 -0.002 0.000 0.274 121 S C -2.059 172.538 174.600 -0.005 0.000 1.124 121 S CA -0.703 57.498 58.200 0.002 0.000 0.869 121 S CB 2.841 66.046 63.200 0.008 0.000 1.105 121 S HN 0.809 nan 8.310 nan 0.000 0.472 122 D N 0.934 121.329 120.400 -0.008 0.000 2.469 122 D HA 0.399 5.038 4.640 -0.002 0.000 0.251 122 D C 1.037 177.330 176.300 -0.013 0.000 1.173 122 D CA -0.363 53.623 54.000 -0.023 0.000 0.882 122 D CB 1.875 42.649 40.800 -0.043 0.000 1.129 122 D HN 0.534 nan 8.370 nan 0.000 0.549 123 S N 2.852 118.548 115.700 -0.007 0.000 2.515 123 S HA -0.112 4.357 4.470 -0.002 0.000 0.231 123 S C 1.679 176.272 174.600 -0.011 0.000 0.987 123 S CA 0.111 58.317 58.200 0.009 0.000 0.936 123 S CB 0.044 63.255 63.200 0.019 0.000 0.766 123 S HN 0.420 nan 8.310 nan 0.000 0.528 124 L N 2.657 123.846 121.223 -0.056 0.000 2.131 124 L HA 0.148 4.487 4.340 -0.002 0.000 0.206 124 L C 2.322 179.137 176.870 -0.091 0.000 1.087 124 L CA 2.002 56.781 54.840 -0.101 0.000 0.767 124 L CB -0.714 41.219 42.059 -0.210 0.000 0.917 124 L HN 0.667 nan 8.230 nan 0.000 0.441 125 T N -5.599 108.909 114.554 -0.076 0.000 3.129 125 T HA 0.163 4.512 4.350 -0.002 0.000 0.267 125 T C 0.676 175.373 174.700 -0.004 0.000 1.018 125 T CA 0.251 62.304 62.100 -0.079 0.000 0.903 125 T CB -0.081 68.728 68.868 -0.098 0.000 1.067 125 T HN 0.195 nan 8.240 nan 0.000 0.549 126 D N 0.466 120.887 120.400 0.034 0.000 2.751 126 D HA -0.149 4.490 4.640 -0.002 0.000 0.233 126 D C -0.447 175.907 176.300 0.090 0.000 1.149 126 D CA 0.484 54.546 54.000 0.104 0.000 0.682 126 D CB -1.723 39.191 40.800 0.191 0.000 1.068 126 D HN 0.610 nan 8.370 nan 0.000 0.429 127 L N -0.804 120.441 121.223 0.036 0.000 2.313 127 L HA 0.886 5.225 4.340 -0.002 0.000 0.268 127 L C 0.374 177.248 176.870 0.007 0.000 1.010 127 L CA -0.364 54.489 54.840 0.020 0.000 0.814 127 L CB 1.861 43.922 42.059 0.003 0.000 1.304 127 L HN 0.158 nan 8.230 nan 0.000 0.441 128 A N 1.199 124.020 122.820 0.002 0.000 2.594 128 A HA 0.718 5.037 4.320 -0.002 0.000 0.296 128 A C -1.716 175.874 177.584 0.009 0.000 1.061 128 A CA -0.428 51.610 52.037 0.001 0.000 0.689 128 A CB 1.723 20.719 19.000 -0.006 0.000 1.280 128 A HN 0.286 nan 8.150 nan 0.000 0.406 129 V N 2.211 122.138 119.914 0.021 0.000 2.495 129 V HA 0.599 4.718 4.120 -0.002 0.000 0.298 129 V C -0.435 175.701 176.094 0.071 0.000 1.031 129 V CA -0.384 61.946 62.300 0.049 0.000 0.871 129 V CB 1.413 33.267 31.823 0.051 0.000 0.988 129 V HN 0.747 nan 8.190 nan 0.000 0.432 130 L N 3.517 124.784 121.223 0.073 0.000 2.346 130 L HA 0.723 5.062 4.340 -0.002 0.000 0.274 130 L C -0.461 176.434 176.870 0.042 0.000 1.007 130 L CA -0.896 53.974 54.840 0.051 0.000 0.818 130 L CB 1.969 44.040 42.059 0.020 0.000 1.284 130 L HN 0.478 nan 8.230 nan 0.000 0.424 131 K N 3.453 123.843 120.400 -0.018 0.000 2.207 131 K HA 0.780 5.099 4.320 -0.002 0.000 0.255 131 K C -1.105 175.387 176.600 -0.180 0.000 0.941 131 K CA -0.421 55.755 56.287 -0.185 0.000 0.825 131 K CB 1.485 33.846 32.500 -0.233 0.000 1.119 131 K HN 0.603 nan 8.250 nan 0.000 0.430 132 I N 0.366 120.769 120.570 -0.278 0.000 2.571 132 I HA 0.505 4.674 4.170 -0.002 0.000 0.289 132 I C -1.260 174.661 176.117 -0.327 0.000 1.115 132 I CA -1.055 60.079 61.300 -0.276 0.000 1.045 132 I CB 2.138 39.893 38.000 -0.408 0.000 1.238 132 I HN 0.328 nan 8.210 nan 0.000 0.424 133 N N 5.085 123.680 118.700 -0.175 0.000 2.399 133 N HA 0.505 5.244 4.740 -0.002 0.000 0.259 133 N C -0.378 175.087 175.510 -0.074 0.000 1.160 133 N CA -0.051 52.931 53.050 -0.113 0.000 0.946 133 N CB 1.509 39.983 38.487 -0.021 0.000 1.156 133 N HN 0.797 nan 8.380 nan 0.000 0.489 134 A N 1.441 124.176 122.820 -0.142 0.000 2.277 134 A HA 0.330 4.649 4.320 -0.002 0.000 0.318 134 A C 1.324 178.924 177.584 0.028 0.000 1.339 134 A CA -0.707 51.303 52.037 -0.045 0.000 0.875 134 A CB 0.078 18.943 19.000 -0.225 0.000 1.158 134 A HN 0.636 nan 8.150 nan 0.000 0.514 135 T N 0.786 115.395 114.554 0.092 0.000 2.867 135 T HA 0.089 4.438 4.350 -0.002 0.000 0.268 135 T C 1.110 175.839 174.700 0.048 0.000 1.057 135 T CA 1.105 63.239 62.100 0.056 0.000 1.136 135 T CB -0.290 68.612 68.868 0.057 0.000 0.874 135 T HN 0.854 nan 8.240 nan 0.000 0.466 136 G N 0.320 109.166 108.800 0.075 0.000 2.543 136 G HA2 0.543 4.502 3.960 -0.002 0.000 0.290 136 G HA3 0.543 4.502 3.960 -0.002 0.000 0.290 136 G C 0.256 175.181 174.900 0.041 0.000 1.310 136 G CA -0.549 44.586 45.100 0.059 0.000 1.025 136 G HN 0.538 nan 8.290 nan 0.000 0.502 137 G N -1.365 107.455 108.800 0.033 0.000 2.483 137 G HA2 0.456 4.416 3.960 -0.002 0.000 0.248 137 G HA3 0.456 4.416 3.960 -0.002 0.000 0.248 137 G C -0.490 174.420 174.900 0.017 0.000 1.248 137 G CA -0.398 44.713 45.100 0.018 0.000 0.838 137 G HN 0.454 nan 8.290 nan 0.000 0.566 138 L N 2.646 123.866 121.223 -0.005 0.000 2.341 138 L HA 0.343 4.682 4.340 -0.002 0.000 0.278 138 L C -2.151 174.714 176.870 -0.009 0.000 1.005 138 L CA -1.963 52.866 54.840 -0.018 0.000 0.818 138 L CB 2.866 44.886 42.059 -0.066 0.000 1.259 138 L HN 0.337 nan 8.230 nan 0.000 0.418 139 P HA 0.166 nan 4.420 nan 0.000 0.276 139 P C -0.729 176.567 177.300 -0.006 0.000 1.235 139 P CA -0.225 62.877 63.100 0.002 0.000 0.772 139 P CB 0.881 32.588 31.700 0.012 0.000 0.871 140 T N 0.516 115.066 114.554 -0.006 0.000 2.940 140 T HA 0.575 4.924 4.350 -0.002 0.000 0.288 140 T C -0.023 174.671 174.700 -0.010 0.000 1.033 140 T CA -0.963 61.132 62.100 -0.008 0.000 1.033 140 T CB 0.954 69.818 68.868 -0.006 0.000 1.079 140 T HN 0.136 nan 8.240 nan 0.000 0.496 141 I N 2.482 123.045 120.570 -0.012 0.000 2.441 141 I HA 0.377 4.546 4.170 -0.002 0.000 0.287 141 I C -2.411 173.682 176.117 -0.039 0.000 1.049 141 I CA -2.441 58.846 61.300 -0.022 0.000 1.381 141 I CB 0.613 38.602 38.000 -0.019 0.000 1.409 141 I HN 0.468 nan 8.210 nan 0.000 0.523 142 P HA 0.224 nan 4.420 nan 0.000 0.263 142 P C -1.083 176.144 177.300 -0.121 0.000 1.195 142 P CA 0.469 63.527 63.100 -0.069 0.000 0.762 142 P CB 0.165 31.828 31.700 -0.062 0.000 0.799 143 I N 3.021 123.511 120.570 -0.133 0.000 2.478 143 I HA 0.297 4.466 4.170 -0.002 0.000 0.287 143 I C -0.149 175.838 176.117 -0.218 0.000 1.042 143 I CA -0.639 60.528 61.300 -0.221 0.000 1.067 143 I CB 2.058 39.976 38.000 -0.136 0.000 1.233 143 I HN 0.176 nan 8.210 nan 0.000 0.431 144 N N 4.673 123.160 118.700 -0.356 0.000 2.564 144 N HA 0.433 5.172 4.740 -0.002 0.000 0.248 144 N C 0.477 175.895 175.510 -0.154 0.000 0.986 144 N CA -0.293 52.630 53.050 -0.212 0.000 0.921 144 N CB 1.926 40.315 38.487 -0.163 0.000 1.136 144 N HN 0.732 nan 8.380 nan 0.000 0.509 145 A N 3.926 126.774 122.820 0.046 0.000 2.015 145 A HA -0.074 4.245 4.320 -0.002 0.000 0.219 145 A C 1.842 179.569 177.584 0.237 0.000 1.163 145 A CA 1.059 53.258 52.037 0.270 0.000 0.646 145 A CB -0.054 19.045 19.000 0.164 0.000 0.806 145 A HN 0.725 nan 8.150 nan 0.000 0.448 146 R N -1.087 119.486 120.500 0.123 0.000 2.240 146 R HA 0.052 4.391 4.340 -0.002 0.000 0.203 146 R C 0.752 177.113 176.300 0.102 0.000 1.011 146 R CA 0.114 56.270 56.100 0.092 0.000 1.007 146 R CB -0.128 30.203 30.300 0.051 0.000 0.911 146 R HN 0.279 nan 8.270 nan 0.000 0.468 147 R N 1.773 122.341 120.500 0.113 0.000 2.458 147 R HA 0.028 4.367 4.340 -0.002 0.000 0.303 147 R C -0.945 175.432 176.300 0.130 0.000 1.013 147 R CA 0.281 56.430 56.100 0.082 0.000 1.026 147 R CB 0.467 30.765 30.300 -0.003 0.000 0.948 147 R HN -0.172 nan 8.270 nan 0.000 0.417 148 V N 9.305 129.207 119.914 -0.020 0.000 2.311 148 V HA 0.317 4.436 4.120 -0.002 0.000 0.275 148 V C -2.025 173.824 176.094 -0.409 0.000 1.022 148 V CA -2.042 60.169 62.300 -0.148 0.000 0.830 148 V CB 1.380 33.110 31.823 -0.154 0.000 1.012 148 V HN 0.823 nan 8.190 nan 0.000 0.452 149 P HA 0.178 nan 4.420 nan 0.000 0.266 149 P C -0.604 176.553 177.300 -0.238 0.000 1.215 149 P CA 0.263 63.271 63.100 -0.154 0.000 0.763 149 P CB 0.058 31.763 31.700 0.008 0.000 0.806 150 H N 1.559 120.657 119.070 0.046 0.000 2.479 150 H HA 0.374 4.929 4.556 -0.002 0.000 0.335 150 H C 0.553 175.896 175.328 0.025 0.000 1.142 150 H CA -0.997 55.070 56.048 0.032 0.000 1.234 150 H CB 0.788 30.566 29.762 0.027 0.000 1.503 150 H HN 0.312 nan 8.280 nan 0.000 0.510 151 I N 2.175 122.834 120.570 0.149 0.000 2.668 151 I HA -0.003 4.166 4.170 -0.002 0.000 0.285 151 I C 1.223 177.383 176.117 0.071 0.000 1.168 151 I CA 1.234 62.582 61.300 0.081 0.000 1.424 151 I CB 0.268 38.303 38.000 0.058 0.000 1.377 151 I HN 1.103 nan 8.210 nan 0.000 0.560 152 G N 4.107 112.934 108.800 0.046 0.000 2.218 152 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.216 152 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.216 152 G C -0.098 174.825 174.900 0.038 0.000 0.994 152 G CA -0.581 44.539 45.100 0.034 0.000 0.637 152 G HN 0.589 nan 8.290 nan 0.000 0.505 153 D N 1.081 121.514 120.400 0.055 0.000 2.458 153 D HA 0.386 5.025 4.640 -0.002 0.000 0.243 153 D C 0.865 177.170 176.300 0.007 0.000 1.146 153 D CA 0.035 54.064 54.000 0.049 0.000 0.877 153 D CB 1.548 42.384 40.800 0.059 0.000 1.176 153 D HN 0.197 nan 8.370 nan 0.000 0.461 154 V N 3.284 123.196 119.914 -0.003 0.000 2.479 154 V HA 0.169 4.288 4.120 -0.002 0.000 0.281 154 V C 0.582 176.603 176.094 -0.121 0.000 1.031 154 V CA -0.151 62.102 62.300 -0.078 0.000 1.038 154 V CB 0.676 32.448 31.823 -0.086 0.000 0.981 154 V HN 0.384 nan 8.190 nan 0.000 0.478 155 V N 4.379 124.204 119.914 -0.147 0.000 3.001 155 V HA 0.736 4.855 4.120 -0.002 0.000 0.314 155 V C -0.739 175.255 176.094 -0.168 0.000 1.099 155 V CA -1.014 61.211 62.300 -0.124 0.000 0.989 155 V CB 2.174 33.958 31.823 -0.064 0.000 1.040 155 V HN 0.579 nan 8.190 nan 0.000 0.434 156 L N 2.795 123.942 121.223 -0.127 0.000 2.341 156 L HA 0.842 5.181 4.340 -0.002 0.000 0.278 156 L C 0.235 177.068 176.870 -0.060 0.000 1.005 156 L CA -0.842 53.932 54.840 -0.110 0.000 0.818 156 L CB 1.969 43.970 42.059 -0.097 0.000 1.259 156 L HN 0.948 nan 8.230 nan 0.000 0.418 157 A N 5.544 128.333 122.820 -0.052 0.000 2.294 157 A HA 0.656 4.975 4.320 -0.002 0.000 0.316 157 A C -0.355 177.215 177.584 -0.024 0.000 1.359 157 A CA -0.341 51.676 52.037 -0.033 0.000 0.956 157 A CB -0.146 18.833 19.000 -0.036 0.000 1.155 157 A HN 0.645 nan 8.150 nan 0.000 0.544 158 I N 2.829 123.388 120.570 -0.017 0.000 2.331 158 I HA 0.644 4.813 4.170 -0.002 0.000 0.292 158 I C 0.851 176.958 176.117 -0.017 0.000 0.998 158 I CA 0.023 61.316 61.300 -0.012 0.000 1.267 158 I CB 1.646 39.642 38.000 -0.007 0.000 1.386 158 I HN 0.738 nan 8.210 nan 0.000 0.476 159 G N 4.239 113.027 108.800 -0.020 0.000 2.490 159 G HA2 0.164 4.123 3.960 -0.002 0.000 0.308 159 G HA3 0.164 4.123 3.960 -0.002 0.000 0.308 159 G C -1.575 173.303 174.900 -0.036 0.000 1.286 159 G CA -0.485 44.593 45.100 -0.036 0.000 0.825 159 G HN 0.458 nan 8.290 nan 0.000 0.479 160 N N 1.497 120.160 118.700 -0.063 0.000 2.813 160 N HA 0.392 5.131 4.740 -0.002 0.000 0.282 160 N C -2.588 172.881 175.510 -0.070 0.000 1.748 160 N CA -1.719 51.298 53.050 -0.055 0.000 0.860 160 N CB 1.315 39.749 38.487 -0.088 0.000 1.204 160 N HN 0.214 nan 8.380 nan 0.000 0.490 161 P HA -0.018 nan 4.420 nan 0.000 0.262 161 P C -0.473 176.822 177.300 -0.009 0.000 1.199 161 P CA 0.466 63.480 63.100 -0.144 0.000 0.763 161 P CB -0.029 31.660 31.700 -0.019 0.000 0.790 162 Y N 0.933 121.238 120.300 0.009 0.000 3.978 162 Y HA -0.313 4.236 4.550 -0.002 0.000 0.219 162 Y C 1.239 177.157 175.900 0.030 0.000 1.153 162 Y CA 0.894 59.005 58.100 0.019 0.000 1.718 162 Y CB -2.884 35.587 38.460 0.017 0.000 1.541 162 Y HN 0.474 nan 8.280 nan 0.000 0.640 163 N N -0.188 118.577 118.700 0.108 0.000 2.727 163 N HA -0.223 4.516 4.740 -0.002 0.000 0.249 163 N C 0.224 175.809 175.510 0.125 0.000 1.048 163 N CA 1.332 54.452 53.050 0.117 0.000 0.714 163 N CB -1.086 37.496 38.487 0.159 0.000 0.959 163 N HN 0.741 nan 8.380 nan 0.000 0.544 164 L N -1.355 119.938 121.223 0.117 0.000 2.509 164 L HA 0.333 4.672 4.340 -0.002 0.000 0.222 164 L C 1.519 178.435 176.870 0.077 0.000 1.123 164 L CA 0.588 55.486 54.840 0.097 0.000 0.856 164 L CB -0.228 41.893 42.059 0.103 0.000 0.985 164 L HN 0.524 nan 8.230 nan 0.000 0.456 165 G N -0.082 108.763 108.800 0.075 0.000 2.423 165 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.684 165 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.684 165 G C -0.951 173.976 174.900 0.044 0.000 1.309 165 G CA -0.820 44.319 45.100 0.064 0.000 0.950 165 G HN -0.012 nan 8.290 nan 0.000 0.587 166 Q N 0.331 120.153 119.800 0.037 0.000 2.244 166 Q HA 0.402 4.742 4.340 -0.002 0.000 0.276 166 Q C -0.130 175.885 176.000 0.024 0.000 1.122 166 Q CA 0.580 56.397 55.803 0.023 0.000 0.920 166 Q CB 0.039 28.791 28.738 0.024 0.000 1.186 166 Q HN 0.510 nan 8.270 nan 0.000 0.393 167 T N 5.208 119.773 114.554 0.019 0.000 2.829 167 T HA 0.451 4.800 4.350 -0.002 0.000 0.282 167 T C -0.266 174.442 174.700 0.013 0.000 0.990 167 T CA -0.570 61.543 62.100 0.022 0.000 1.028 167 T CB 0.660 69.546 68.868 0.031 0.000 0.951 167 T HN 0.432 nan 8.240 nan 0.000 0.460 168 I N 4.485 125.064 120.570 0.016 0.000 2.354 168 I HA 0.306 4.475 4.170 -0.002 0.000 0.286 168 I C 0.836 176.955 176.117 0.003 0.000 1.007 168 I CA -0.702 60.602 61.300 0.008 0.000 1.167 168 I CB 0.664 38.674 38.000 0.017 0.000 1.320 168 I HN 0.682 nan 8.210 nan 0.000 0.458 169 T N 3.169 117.715 114.554 -0.013 0.000 2.888 169 T HA 0.520 4.869 4.350 -0.002 0.000 0.284 169 T C -0.347 174.320 174.700 -0.055 0.000 1.017 169 T CA -0.770 61.318 62.100 -0.021 0.000 1.022 169 T CB 2.894 71.752 68.868 -0.017 0.000 1.013 169 T HN 0.535 nan 8.240 nan 0.000 0.465 170 Q N 0.965 120.725 119.800 -0.067 0.000 2.309 170 Q HA 0.674 5.013 4.340 -0.002 0.000 0.264 170 Q C -0.487 175.446 176.000 -0.112 0.000 1.008 170 Q CA -0.546 55.177 55.803 -0.134 0.000 0.853 170 Q CB 1.663 30.302 28.738 -0.166 0.000 1.314 170 Q HN 1.143 nan 8.270 nan 0.000 0.448 171 G N 2.336 111.052 108.800 -0.139 0.000 2.664 171 G HA2 0.579 4.538 3.960 -0.002 0.000 0.303 171 G HA3 0.579 4.538 3.960 -0.002 0.000 0.303 171 G C -1.153 173.685 174.900 -0.104 0.000 1.243 171 G CA -0.255 44.784 45.100 -0.100 0.000 0.826 171 G HN 0.738 nan 8.290 nan 0.000 0.498 172 I N -2.636 117.890 120.570 -0.073 0.000 3.322 172 I HA 0.674 4.843 4.170 -0.002 0.000 0.313 172 I C -0.778 175.314 176.117 -0.043 0.000 1.129 172 I CA -1.547 59.721 61.300 -0.053 0.000 0.963 172 I CB 2.275 40.256 38.000 -0.031 0.000 1.273 172 I HN 0.370 nan 8.210 nan 0.000 0.473 173 I N 2.521 123.080 120.570 -0.019 0.000 2.329 173 I HA 0.112 4.281 4.170 -0.002 0.000 0.295 173 I C 0.983 177.094 176.117 -0.010 0.000 1.109 173 I CA 0.120 61.416 61.300 -0.007 0.000 1.297 173 I CB 1.065 39.077 38.000 0.020 0.000 1.433 173 I HN 0.670 nan 8.210 nan 0.000 0.509 174 S N 4.667 120.346 115.700 -0.035 0.000 2.368 174 S HA 0.038 4.507 4.470 -0.002 0.000 0.225 174 S C 0.775 175.367 174.600 -0.014 0.000 1.030 174 S CA 1.065 59.240 58.200 -0.042 0.000 0.999 174 S CB 0.076 63.222 63.200 -0.090 0.000 0.844 174 S HN 0.818 nan 8.310 nan 0.000 0.459 175 A N 0.193 123.017 122.820 0.006 0.000 2.586 175 A HA 0.632 4.951 4.320 -0.002 0.000 0.290 175 A C -0.497 177.125 177.584 0.064 0.000 1.086 175 A CA -0.520 51.539 52.037 0.037 0.000 0.665 175 A CB 0.795 19.821 19.000 0.043 0.000 1.279 175 A HN 0.244 nan 8.150 nan 0.000 0.423 176 T N -2.622 111.972 114.554 0.066 0.000 2.916 176 T HA 0.659 5.008 4.350 -0.002 0.000 0.292 176 T C 0.817 175.558 174.700 0.068 0.000 1.064 176 T CA 0.264 62.406 62.100 0.070 0.000 1.011 176 T CB 1.247 70.142 68.868 0.044 0.000 1.152 176 T HN 2.644 nan 8.240 nan 0.000 0.510 177 G N 1.461 110.296 108.800 0.057 0.000 2.273 177 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.280 177 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.280 177 G C 0.084 175.020 174.900 0.060 0.000 1.047 177 G CA -0.246 44.875 45.100 0.034 0.000 0.869 177 G HN 0.782 nan 8.290 nan 0.000 0.502 178 R N -0.136 120.440 120.500 0.126 0.000 2.267 178 R HA 0.429 4.768 4.340 -0.002 0.000 0.319 178 R C 0.743 177.112 176.300 0.115 0.000 1.067 178 R CA -0.569 55.627 56.100 0.159 0.000 0.936 178 R CB 0.595 31.087 30.300 0.319 0.000 1.006 178 R HN 0.690 nan 8.270 nan 0.000 0.452 179 I N -0.713 119.887 120.570 0.049 0.000 2.336 179 I HA 0.607 4.776 4.170 -0.002 0.000 0.292 179 I C 0.672 176.792 176.117 0.005 0.000 0.991 179 I CA 0.005 61.313 61.300 0.013 0.000 1.227 179 I CB 1.621 39.611 38.000 -0.017 0.000 1.366 179 I HN 0.750 nan 8.210 nan 0.000 0.466 184 T N -1.705 112.848 114.554 -0.001 0.000 2.759 184 T HA 0.137 4.486 4.350 -0.002 0.000 0.269 184 T C 1.763 176.447 174.700 -0.026 0.000 1.042 184 T CA 2.116 64.214 62.100 -0.003 0.000 1.140 184 T CB -0.988 67.870 68.868 -0.017 0.000 0.864 184 T HN 0.657 nan 8.240 nan 0.000 0.455 185 G N 1.268 110.039 108.800 -0.049 0.000 2.184 185 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.264 185 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.264 185 G C 1.073 175.908 174.900 -0.107 0.000 0.975 185 G CA 0.451 45.511 45.100 -0.067 0.000 0.642 185 G HN 0.563 nan 8.290 nan 0.000 0.536 186 R N -0.364 120.060 120.500 -0.127 0.000 2.153 186 R HA 0.065 4.404 4.340 -0.002 0.000 0.218 186 R C 2.553 178.711 176.300 -0.237 0.000 1.072 186 R CA 1.375 57.380 56.100 -0.158 0.000 0.990 186 R CB -0.132 30.076 30.300 -0.153 0.000 0.889 186 R HN 0.592 nan 8.270 nan 0.000 0.452 187 Q N 0.413 120.010 119.800 -0.339 0.000 2.083 187 Q HA -0.108 4.231 4.340 -0.002 0.000 0.198 187 Q C 0.241 175.843 176.000 -0.663 0.000 0.969 187 Q CA 0.660 56.072 55.803 -0.652 0.000 0.838 187 Q CB -0.092 27.984 28.738 -1.103 0.000 0.900 187 Q HN 0.196 nan 8.270 nan 0.000 0.436 188 N N -0.267 118.175 118.700 -0.429 0.000 2.688 188 N HA -0.196 4.543 4.740 -0.002 0.000 0.258 188 N C -1.395 174.010 175.510 -0.175 0.000 1.016 188 N CA -0.047 52.866 53.050 -0.229 0.000 0.747 188 N CB -0.967 37.420 38.487 -0.166 0.000 0.895 188 N HN 0.051 nan 8.380 nan 0.000 0.543 189 F N 0.310 120.266 119.950 0.009 0.000 2.539 189 F HA 0.207 4.734 4.527 -0.002 0.000 0.340 189 F C 1.335 177.212 175.800 0.127 0.000 1.185 189 F CA -0.087 57.965 58.000 0.088 0.000 1.333 189 F CB 0.429 39.515 39.000 0.144 0.000 1.152 189 F HN 0.043 nan 8.300 nan 0.000 0.602 190 L N 2.478 123.925 121.223 0.374 0.000 2.272 190 L HA 0.324 4.663 4.340 -0.002 0.000 0.289 190 L C -0.009 176.994 176.870 0.221 0.000 1.032 190 L CA -0.649 54.330 54.840 0.231 0.000 0.810 190 L CB 1.250 43.395 42.059 0.144 0.000 1.205 190 L HN 0.602 nan 8.230 nan 0.000 0.422 191 Q N 1.967 121.856 119.800 0.149 0.000 2.340 191 Q HA 0.351 4.690 4.340 -0.002 0.000 0.249 191 Q C -0.581 175.350 176.000 -0.115 0.000 0.957 191 Q CA 0.084 55.841 55.803 -0.077 0.000 0.882 191 Q CB 1.460 30.151 28.738 -0.079 0.000 1.235 191 Q HN 0.617 nan 8.270 nan 0.000 0.439 192 T N 0.923 115.346 114.554 -0.219 0.000 2.932 192 T HA 0.144 4.493 4.350 -0.002 0.000 0.318 192 T C -0.765 173.832 174.700 -0.173 0.000 1.265 192 T CA -0.612 61.401 62.100 -0.146 0.000 1.036 192 T CB 0.956 69.767 68.868 -0.095 0.000 1.209 192 T HN 0.794 nan 8.240 nan 0.000 0.484 193 D N 2.062 122.389 120.400 -0.123 0.000 2.340 193 D HA 0.236 4.875 4.640 -0.002 0.000 0.217 193 D C 0.778 177.028 176.300 -0.085 0.000 1.081 193 D CA -0.293 53.642 54.000 -0.109 0.000 0.842 193 D CB -0.036 40.713 40.800 -0.086 0.000 0.934 193 D HN 0.624 nan 8.370 nan 0.000 0.511 194 A N 0.651 123.420 122.820 -0.085 0.000 2.492 194 A HA 0.266 4.586 4.320 -0.002 0.000 0.254 194 A C 0.614 178.162 177.584 -0.059 0.000 1.091 194 A CA -0.290 51.705 52.037 -0.071 0.000 0.768 194 A CB 0.068 19.023 19.000 -0.074 0.000 1.028 194 A HN 0.151 nan 8.150 nan 0.000 0.498 195 S N 2.352 118.029 115.700 -0.040 0.000 2.887 195 S HA 0.087 4.556 4.470 -0.002 0.000 0.337 195 S C 0.128 174.715 174.600 -0.022 0.000 1.209 195 S CA 0.356 58.543 58.200 -0.021 0.000 1.186 195 S CB -0.545 62.655 63.200 0.000 0.000 0.925 195 S HN 0.459 nan 8.310 nan 0.000 0.522 196 I N 4.841 125.394 120.570 -0.029 0.000 2.404 196 I HA 0.437 4.606 4.170 -0.002 0.000 0.293 196 I C 0.338 176.436 176.117 -0.032 0.000 0.992 196 I CA -0.472 60.806 61.300 -0.037 0.000 1.149 196 I CB 1.425 39.394 38.000 -0.052 0.000 1.315 196 I HN 0.565 nan 8.210 nan 0.000 0.446 197 N N 6.537 125.195 118.700 -0.070 0.000 2.455 197 N HA 0.429 5.168 4.740 -0.002 0.000 0.278 197 N C -2.746 172.600 175.510 -0.273 0.000 1.291 197 N CA -1.457 51.506 53.050 -0.146 0.000 0.780 197 N CB 2.155 40.562 38.487 -0.135 0.000 1.520 197 N HN 0.133 nan 8.380 nan 0.000 0.486 198 P HA 0.046 nan 4.420 nan 0.000 0.257 198 P C 0.597 177.652 177.300 -0.408 0.000 1.189 198 P CA 1.112 64.001 63.100 -0.351 0.000 0.780 198 P CB -0.173 31.311 31.700 -0.361 0.000 0.772 199 G N 2.296 110.966 108.800 -0.217 0.000 2.260 199 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.179 199 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.179 199 G C 0.304 175.122 174.900 -0.138 0.000 1.002 199 G CA -0.508 44.481 45.100 -0.185 0.000 0.677 199 G HN 0.506 nan 8.290 nan 0.000 0.486 203 G N 0.300 109.091 108.800 -0.016 0.000 2.599 203 G HA2 0.638 4.597 3.960 -0.002 0.000 0.264 203 G HA3 0.638 4.597 3.960 -0.002 0.000 0.264 203 G C 0.255 175.159 174.900 0.006 0.000 1.200 203 G CA 0.447 45.538 45.100 -0.015 0.000 0.896 203 G HN 1.025 nan 8.290 nan 0.000 0.536 204 A N -0.472 122.350 122.820 0.003 0.000 2.309 204 A HA 0.597 4.916 4.320 -0.002 0.000 0.298 204 A C -0.674 176.915 177.584 0.008 0.000 1.165 204 A CA -0.452 51.591 52.037 0.011 0.000 0.821 204 A CB 1.220 20.222 19.000 0.003 0.000 1.102 204 A HN 0.777 nan 8.150 nan 0.000 0.500 205 L N 4.362 125.597 121.223 0.020 0.000 2.295 205 L HA 0.605 4.944 4.340 -0.002 0.000 0.281 205 L C -0.219 176.654 176.870 0.005 0.000 1.018 205 L CA -0.279 54.567 54.840 0.011 0.000 0.841 205 L CB 1.270 43.346 42.059 0.028 0.000 1.218 205 L HN 0.702 nan 8.230 nan 0.000 0.424 206 V N 2.389 122.292 119.914 -0.017 0.000 2.919 206 V HA 0.765 4.884 4.120 -0.002 0.000 0.316 206 V C -0.152 175.919 176.094 -0.037 0.000 1.077 206 V CA -0.777 61.506 62.300 -0.028 0.000 0.977 206 V CB 1.740 33.545 31.823 -0.030 0.000 1.039 206 V HN 0.856 nan 8.190 nan 0.000 0.441 207 N N 1.195 119.876 118.700 -0.033 0.000 2.431 207 N HA 0.226 4.965 4.740 -0.002 0.000 0.289 207 N C 1.189 176.696 175.510 -0.005 0.000 1.277 207 N CA 0.025 53.060 53.050 -0.025 0.000 0.972 207 N CB 0.084 38.566 38.487 -0.008 0.000 1.143 207 N HN 0.930 nan 8.380 nan 0.000 0.578 208 S N -1.376 114.347 115.700 0.037 0.000 2.500 208 S HA -0.043 4.426 4.470 -0.002 0.000 0.239 208 S C 1.374 176.037 174.600 0.106 0.000 0.989 208 S CA 0.481 58.768 58.200 0.145 0.000 0.951 208 S CB -0.743 62.608 63.200 0.252 0.000 0.759 208 S HN 0.523 nan 8.310 nan 0.000 0.523 209 L N 0.487 121.739 121.223 0.048 0.000 2.607 209 L HA 0.368 4.707 4.340 -0.002 0.000 0.228 209 L C 1.964 178.838 176.870 0.006 0.000 1.123 209 L CA 0.328 55.183 54.840 0.025 0.000 0.890 209 L CB -0.534 41.529 42.059 0.007 0.000 1.103 209 L HN 0.551 nan 8.230 nan 0.000 0.468 210 G N 0.241 109.043 108.800 0.004 0.000 2.205 210 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.261 210 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.261 210 G C 0.169 175.044 174.900 -0.042 0.000 0.980 210 G CA -0.130 44.964 45.100 -0.011 0.000 0.632 210 G HN 0.460 nan 8.290 nan 0.000 0.533 211 E N 0.205 120.368 120.200 -0.063 0.000 2.415 211 E HA 0.351 4.700 4.350 -0.002 0.000 0.263 211 E C 0.507 177.022 176.600 -0.141 0.000 0.995 211 E CA -0.580 55.746 56.400 -0.123 0.000 0.915 211 E CB 1.061 30.672 29.700 -0.149 0.000 0.951 211 E HN 0.308 nan 8.360 nan 0.000 0.449 212 L N 4.005 125.117 121.223 -0.185 0.000 2.513 212 L HA -0.076 4.263 4.340 -0.002 0.000 0.272 212 L C 0.562 177.337 176.870 -0.157 0.000 1.187 212 L CA 0.768 55.526 54.840 -0.138 0.000 0.895 212 L CB 0.408 42.402 42.059 -0.108 0.000 1.147 212 L HN 0.715 nan 8.230 nan 0.000 0.483 213 M N 3.318 122.933 119.600 0.026 0.000 2.730 213 M HA 0.415 4.894 4.480 -0.002 0.000 0.258 213 M C 0.741 177.208 176.300 0.279 0.000 1.279 213 M CA 0.687 56.096 55.300 0.182 0.000 1.183 213 M CB 0.026 32.684 32.600 0.097 0.000 1.291 213 M HN 0.712 nan 8.290 nan 0.000 0.518 214 G N 0.111 109.015 108.800 0.173 0.000 2.550 214 G HA2 0.518 4.477 3.960 -0.002 0.000 0.293 214 G HA3 0.518 4.477 3.960 -0.002 0.000 0.293 214 G C -1.609 173.364 174.900 0.122 0.000 1.402 214 G CA -0.560 44.637 45.100 0.162 0.000 0.784 214 G HN -0.008 nan 8.290 nan 0.000 0.482 215 I N 2.207 122.854 120.570 0.129 0.000 2.371 215 I HA 0.234 4.403 4.170 -0.002 0.000 0.282 215 I C -0.441 175.752 176.117 0.127 0.000 1.031 215 I CA -1.226 60.138 61.300 0.106 0.000 1.180 215 I CB 0.733 38.791 38.000 0.097 0.000 1.336 215 I HN 0.303 nan 8.210 nan 0.000 0.467 216 N N 4.982 123.733 118.700 0.086 0.000 2.315 216 N HA -0.014 4.725 4.740 -0.002 0.000 0.270 216 N C 0.900 176.469 175.510 0.100 0.000 1.329 216 N CA 0.468 53.562 53.050 0.073 0.000 0.860 216 N CB 0.713 39.215 38.487 0.026 0.000 1.095 216 N HN 0.537 nan 8.380 nan 0.000 0.487 217 T N 1.166 115.790 114.554 0.117 0.000 3.010 217 T HA 0.264 4.613 4.350 -0.002 0.000 0.252 217 T C 0.613 175.346 174.700 0.054 0.000 0.963 217 T CA 0.115 62.314 62.100 0.164 0.000 0.952 217 T CB 0.638 69.690 68.868 0.307 0.000 1.182 217 T HN 0.231 nan 8.240 nan 0.000 0.495 218 L N 0.819 122.010 121.223 -0.053 0.000 2.388 218 L HA 0.704 5.043 4.340 -0.002 0.000 0.264 218 L C -0.994 175.900 176.870 0.040 0.000 0.998 218 L CA -0.733 54.077 54.840 -0.051 0.000 0.817 218 L CB 2.463 44.408 42.059 -0.189 0.000 1.338 218 L HN 0.021 nan 8.230 nan 0.000 0.414 219 S N 1.507 117.236 115.700 0.048 0.000 2.519 219 S HA 0.471 4.940 4.470 -0.002 0.000 0.309 219 S C -0.813 173.875 174.600 0.147 0.000 1.100 219 S CA -0.503 57.732 58.200 0.059 0.000 1.059 219 S CB 0.670 63.877 63.200 0.011 0.000 1.008 219 S HN 0.373 nan 8.310 nan 0.000 0.478 220 F N 3.891 123.878 119.950 0.061 0.000 2.571 220 F HA 0.148 4.674 4.527 -0.002 0.000 0.384 220 F C 0.963 176.789 175.800 0.043 0.000 1.058 220 F CA 0.731 58.804 58.000 0.121 0.000 1.200 220 F CB 0.639 39.708 39.000 0.115 0.000 1.077 220 F HN 0.687 nan 8.300 nan 0.000 0.558 221 D N 4.022 124.221 120.400 -0.334 0.000 2.479 221 D HA 0.026 4.665 4.640 -0.002 0.000 0.216 221 D C 0.072 176.214 176.300 -0.263 0.000 1.110 221 D CA 0.285 54.162 54.000 -0.205 0.000 0.841 221 D CB 0.305 41.011 40.800 -0.157 0.000 1.040 221 D HN 0.457 nan 8.370 nan 0.000 0.505 222 K N 1.328 121.383 120.400 -0.574 0.000 2.447 222 K HA 0.140 4.459 4.320 -0.002 0.000 0.281 222 K C 0.493 177.051 176.600 -0.070 0.000 1.031 222 K CA 0.071 56.146 56.287 -0.354 0.000 1.019 222 K CB 1.108 33.310 32.500 -0.497 0.000 0.918 222 K HN -0.145 nan 8.250 nan 0.000 0.476 223 S N 3.622 119.305 115.700 -0.029 0.000 2.614 223 S HA 0.119 4.588 4.470 -0.002 0.000 0.265 223 S C -0.080 174.552 174.600 0.053 0.000 1.303 223 S CA -0.353 57.862 58.200 0.024 0.000 1.000 223 S CB 0.212 63.416 63.200 0.007 0.000 0.935 223 S HN 0.796 nan 8.310 nan 0.000 0.551 228 T N 2.388 116.966 114.554 0.041 0.000 2.809 228 T HA 0.572 4.921 4.350 -0.002 0.000 0.296 228 T C -2.567 172.173 174.700 0.068 0.000 1.015 228 T CA -1.058 61.071 62.100 0.049 0.000 0.954 228 T CB 1.068 69.958 68.868 0.036 0.000 0.950 228 T HN 0.194 nan 8.240 nan 0.000 0.450 229 P HA 0.168 nan 4.420 nan 0.000 0.263 229 P C -0.286 177.063 177.300 0.081 0.000 1.195 229 P CA -0.122 63.064 63.100 0.144 0.000 0.762 229 P CB 0.603 32.506 31.700 0.338 0.000 0.799 230 E N 2.038 122.260 120.200 0.036 0.000 2.187 230 E HA 0.434 4.783 4.350 -0.002 0.000 0.268 230 E C 0.367 176.951 176.600 -0.026 0.000 0.896 230 E CA -0.726 55.679 56.400 0.009 0.000 0.766 230 E CB 0.652 30.355 29.700 0.005 0.000 1.142 230 E HN 0.666 nan 8.360 nan 0.000 0.408 231 G N 4.730 113.507 108.800 -0.039 0.000 2.246 231 G HA2 -0.222 3.738 3.960 -0.002 0.000 0.273 231 G HA3 -0.222 3.738 3.960 -0.002 0.000 0.273 231 G C -0.060 174.761 174.900 -0.132 0.000 1.055 231 G CA 0.429 45.485 45.100 -0.073 0.000 0.851 231 G HN 0.521 nan 8.290 nan 0.000 0.500 232 I N 0.841 121.320 120.570 -0.151 0.000 2.521 232 I HA 0.544 4.713 4.170 -0.002 0.000 0.277 232 I C 0.723 176.610 176.117 -0.383 0.000 1.054 232 I CA -0.338 60.782 61.300 -0.300 0.000 1.117 232 I CB 1.334 39.155 38.000 -0.298 0.000 1.217 232 I HN 0.221 nan 8.210 nan 0.000 0.469 233 G N 4.507 112.998 108.800 -0.516 0.000 2.537 233 G HA2 0.827 4.786 3.960 -0.002 0.000 0.308 233 G HA3 0.827 4.786 3.960 -0.002 0.000 0.308 233 G C -1.393 173.038 174.900 -0.782 0.000 1.237 233 G CA -0.389 44.420 45.100 -0.485 0.000 0.968 233 G HN 0.243 nan 8.290 nan 0.000 0.481 234 F N -0.349 119.502 119.950 -0.165 0.000 2.577 234 F HA 0.809 5.335 4.527 -0.002 0.000 0.318 234 F C 0.426 176.143 175.800 -0.138 0.000 1.065 234 F CA -0.758 57.099 58.000 -0.238 0.000 0.929 234 F CB 2.768 41.348 39.000 -0.700 0.000 1.237 234 F HN 0.711 nan 8.300 nan 0.000 0.468 235 A N 1.833 124.835 122.820 0.303 0.000 2.549 235 A HA 0.747 5.066 4.320 -0.002 0.000 0.297 235 A C -1.413 176.463 177.584 0.486 0.000 1.061 235 A CA -0.695 51.538 52.037 0.326 0.000 0.690 235 A CB 1.202 20.305 19.000 0.172 0.000 1.287 235 A HN 0.583 nan 8.150 nan 0.000 0.402 236 I N 2.288 123.074 120.570 0.361 0.000 2.452 236 I HA 0.205 4.374 4.170 -0.002 0.000 0.287 236 I C -2.201 173.976 176.117 0.100 0.000 1.079 236 I CA -1.779 59.623 61.300 0.169 0.000 1.387 236 I CB 0.426 38.481 38.000 0.093 0.000 1.404 236 I HN 0.290 nan 8.210 nan 0.000 0.522 237 P HA -0.073 nan 4.420 nan 0.000 0.264 237 P C 0.843 178.108 177.300 -0.059 0.000 1.183 237 P CA 0.073 63.155 63.100 -0.029 0.000 0.763 237 P CB 0.212 31.829 31.700 -0.139 0.000 0.807 238 F N 2.546 122.496 119.950 -0.001 0.000 2.202 238 F HA -0.238 4.289 4.527 -0.002 0.000 0.301 238 F C 1.664 177.453 175.800 -0.018 0.000 1.082 238 F CA 1.276 59.272 58.000 -0.007 0.000 1.313 238 F CB -1.444 37.551 39.000 -0.008 0.000 1.024 238 F HN 0.189 nan 8.300 nan 0.000 0.495 239 Q N 0.705 119.929 119.800 -0.959 0.000 2.135 239 Q HA -0.124 4.215 4.340 -0.002 0.000 0.204 239 Q C 2.134 177.978 176.000 -0.261 0.000 0.981 239 Q CA 1.894 57.318 55.803 -0.631 0.000 0.856 239 Q CB -0.567 27.776 28.738 -0.659 0.000 0.902 239 Q HN 0.575 nan 8.270 nan 0.000 0.425 240 L N -0.240 120.854 121.223 -0.215 0.000 2.127 240 L HA 0.157 4.496 4.340 -0.002 0.000 0.203 240 L C 1.957 178.779 176.870 -0.079 0.000 1.080 240 L CA 1.716 56.475 54.840 -0.136 0.000 0.768 240 L CB -0.949 41.023 42.059 -0.144 0.000 0.924 240 L HN 0.127 nan 8.230 nan 0.000 0.444 241 A N -1.184 121.612 122.820 -0.040 0.000 1.908 241 A HA -0.209 4.110 4.320 -0.002 0.000 0.218 241 A C 2.239 179.830 177.584 0.011 0.000 1.181 241 A CA 2.412 54.453 52.037 0.007 0.000 0.627 241 A CB -1.211 17.824 19.000 0.058 0.000 0.818 241 A HN 0.505 nan 8.150 nan 0.000 0.445 242 T N -0.547 114.024 114.554 0.028 0.000 2.737 242 T HA -0.117 4.232 4.350 -0.002 0.000 0.265 242 T C 1.989 176.681 174.700 -0.014 0.000 1.038 242 T CA 1.537 63.655 62.100 0.030 0.000 1.144 242 T CB -0.187 68.730 68.868 0.082 0.000 0.866 242 T HN 0.614 nan 8.240 nan 0.000 0.434 243 K N 0.599 120.977 120.400 -0.035 0.000 2.074 243 K HA -0.123 4.196 4.320 -0.002 0.000 0.209 243 K C 2.039 178.607 176.600 -0.052 0.000 1.048 243 K CA 1.284 57.541 56.287 -0.049 0.000 0.926 243 K CB -0.157 32.303 32.500 -0.068 0.000 0.713 243 K HN 0.198 nan 8.250 nan 0.000 0.444 244 I N 1.175 121.714 120.570 -0.052 0.000 2.406 244 I HA -0.216 3.953 4.170 -0.002 0.000 0.249 244 I C 2.442 178.529 176.117 -0.051 0.000 1.122 244 I CA 1.022 62.291 61.300 -0.053 0.000 1.431 244 I CB -0.942 37.028 38.000 -0.051 0.000 1.087 244 I HN 0.411 nan 8.210 nan 0.000 0.424 245 M N 0.974 120.548 119.600 -0.044 0.000 2.059 245 M HA -0.257 4.222 4.480 -0.002 0.000 0.259 245 M C 1.690 177.930 176.300 -0.099 0.000 1.072 245 M CA 2.075 57.340 55.300 -0.059 0.000 1.117 245 M CB -0.300 32.276 32.600 -0.040 0.000 1.320 245 M HN 0.091 nan 8.290 nan 0.000 0.408 246 D N 0.274 120.622 120.400 -0.087 0.000 2.221 246 D HA -0.196 4.443 4.640 -0.002 0.000 0.204 246 D C 1.817 178.059 176.300 -0.097 0.000 0.982 246 D CA 1.303 55.242 54.000 -0.102 0.000 0.857 246 D CB -0.312 40.448 40.800 -0.068 0.000 0.934 246 D HN 0.472 nan 8.370 nan 0.000 0.475 247 K N -0.002 120.353 120.400 -0.076 0.000 2.211 247 K HA 0.085 4.404 4.320 -0.002 0.000 0.201 247 K C 2.128 178.690 176.600 -0.064 0.000 1.052 247 K CA 0.106 56.355 56.287 -0.063 0.000 0.973 247 K CB 0.160 32.628 32.500 -0.052 0.000 0.766 247 K HN 0.048 nan 8.250 nan 0.000 0.466 248 L N 0.836 122.018 121.223 -0.069 0.000 2.072 248 L HA -0.108 4.231 4.340 -0.002 0.000 0.205 248 L C 2.204 179.029 176.870 -0.075 0.000 1.079 248 L CA 0.994 55.799 54.840 -0.058 0.000 0.752 248 L CB -0.258 41.774 42.059 -0.045 0.000 0.906 248 L HN 0.194 nan 8.230 nan 0.000 0.436 249 I N -0.564 119.920 120.570 -0.144 0.000 2.394 249 I HA -0.251 3.918 4.170 -0.002 0.000 0.251 249 I C 2.743 178.778 176.117 -0.135 0.000 1.136 249 I CA 1.091 62.259 61.300 -0.221 0.000 1.425 249 I CB -0.267 37.425 38.000 -0.513 0.000 1.079 249 I HN 0.237 nan 8.210 nan 0.000 0.425 250 R N 0.536 120.971 120.500 -0.108 0.000 2.127 250 R HA -0.073 4.266 4.340 -0.002 0.000 0.217 250 R C 0.845 177.122 176.300 -0.040 0.000 1.074 250 R CA 1.186 57.245 56.100 -0.069 0.000 0.991 250 R CB 0.285 30.547 30.300 -0.064 0.000 0.895 250 R HN 0.251 nan 8.270 nan 0.000 0.450 251 D N -1.861 118.517 120.400 -0.036 0.000 2.500 251 D HA 0.185 4.824 4.640 -0.002 0.000 0.217 251 D C 0.804 177.097 176.300 -0.013 0.000 1.159 251 D CA 0.746 54.734 54.000 -0.021 0.000 0.828 251 D CB 1.342 42.130 40.800 -0.019 0.000 1.039 251 D HN 0.384 nan 8.370 nan 0.000 0.512 252 G N 2.301 111.092 108.800 -0.015 0.000 2.220 252 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.269 252 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.269 252 G C 0.541 175.438 174.900 -0.005 0.000 0.977 252 G CA 0.997 46.095 45.100 -0.003 0.000 0.634 252 G HN 0.566 nan 8.290 nan 0.000 0.539 253 R N -2.389 118.103 120.500 -0.013 0.000 2.741 253 R HA 0.623 4.962 4.340 -0.002 0.000 0.274 253 R C -1.438 174.849 176.300 -0.023 0.000 1.029 253 R CA -0.769 55.323 56.100 -0.014 0.000 0.880 253 R CB 0.794 31.091 30.300 -0.005 0.000 1.264 253 R HN 0.335 nan 8.270 nan 0.000 0.465 254 V N 2.414 122.311 119.914 -0.029 0.000 2.385 254 V HA 0.328 4.447 4.120 -0.002 0.000 0.269 254 V C 0.183 176.261 176.094 -0.027 0.000 1.043 254 V CA -0.399 61.879 62.300 -0.038 0.000 0.906 254 V CB 0.885 32.672 31.823 -0.060 0.000 0.995 254 V HN 0.440 nan 8.190 nan 0.000 0.467 255 I N 6.544 127.104 120.570 -0.017 0.000 2.315 255 I HA 0.487 4.656 4.170 -0.002 0.000 0.291 255 I C 0.378 176.500 176.117 0.009 0.000 1.006 255 I CA -0.270 61.032 61.300 0.003 0.000 1.265 255 I CB 0.696 38.700 38.000 0.006 0.000 1.387 255 I HN 0.469 nan 8.210 nan 0.000 0.475 256 R N 3.844 124.367 120.500 0.039 0.000 2.599 256 R HA 0.521 4.860 4.340 -0.002 0.000 0.295 256 R C 0.058 176.435 176.300 0.128 0.000 0.963 256 R CA -0.764 55.372 56.100 0.059 0.000 0.883 256 R CB 2.168 32.483 30.300 0.025 0.000 1.171 256 R HN 0.789 nan 8.270 nan 0.000 0.450 257 G N 1.127 109.993 108.800 0.110 0.000 2.544 257 G HA2 0.144 4.103 3.960 -0.002 0.000 0.242 257 G HA3 0.144 4.103 3.960 -0.002 0.000 0.242 257 G C -1.361 173.682 174.900 0.240 0.000 1.247 257 G CA 0.209 45.389 45.100 0.134 0.000 0.840 257 G HN 0.584 nan 8.290 nan 0.000 0.578 258 Y N 2.323 122.663 120.300 0.066 0.000 2.330 258 Y HA 0.361 4.910 4.550 -0.002 0.000 0.324 258 Y C 0.726 176.638 175.900 0.019 0.000 1.093 258 Y CA -1.214 56.926 58.100 0.067 0.000 1.103 258 Y CB 1.305 39.793 38.460 0.046 0.000 1.183 258 Y HN 0.515 nan 8.280 nan 0.000 0.433 259 I N 2.126 122.420 120.570 -0.460 0.000 3.883 259 I HA 0.441 4.610 4.170 -0.002 0.000 0.326 259 I C 1.198 176.935 176.117 -0.633 0.000 1.283 259 I CA 0.337 61.400 61.300 -0.396 0.000 1.161 259 I CB 0.181 38.052 38.000 -0.215 0.000 1.012 259 I HN 0.934 nan 8.210 nan 0.000 0.421 260 G N 3.130 111.052 108.800 -1.462 0.000 2.338 260 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.296 260 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.296 260 G C -0.189 174.485 174.900 -0.376 0.000 1.040 260 G CA 0.601 45.068 45.100 -1.055 0.000 1.004 260 G HN 0.572 nan 8.290 nan 0.000 0.509 261 I N -0.553 119.831 120.570 -0.309 0.000 2.608 261 I HA 0.668 4.837 4.170 -0.002 0.000 0.295 261 I C 0.597 176.669 176.117 -0.075 0.000 1.049 261 I CA -0.912 60.302 61.300 -0.142 0.000 1.063 261 I CB 2.495 40.422 38.000 -0.121 0.000 1.248 261 I HN 0.193 nan 8.210 nan 0.000 0.424 262 G N 2.707 111.485 108.800 -0.038 0.000 2.557 262 G HA2 0.734 4.693 3.960 -0.002 0.000 0.310 262 G HA3 0.734 4.693 3.960 -0.002 0.000 0.310 262 G C -0.702 174.190 174.900 -0.013 0.000 1.328 262 G CA -0.659 44.434 45.100 -0.011 0.000 0.945 262 G HN 0.934 nan 8.290 nan 0.000 0.494 263 G N 0.742 109.536 108.800 -0.010 0.000 2.703 263 G HA2 0.623 4.582 3.960 -0.002 0.000 0.294 263 G HA3 0.623 4.582 3.960 -0.002 0.000 0.294 263 G C -1.516 173.380 174.900 -0.007 0.000 1.451 263 G CA -0.901 44.193 45.100 -0.011 0.000 0.869 263 G HN 0.665 nan 8.290 nan 0.000 0.516 264 R N 0.386 120.882 120.500 -0.006 0.000 2.534 264 R HA 0.404 4.743 4.340 -0.002 0.000 0.301 264 R C 0.768 177.064 176.300 -0.006 0.000 0.961 264 R CA -0.655 55.442 56.100 -0.005 0.000 0.871 264 R CB 1.556 31.855 30.300 -0.002 0.000 1.170 264 R HN 0.836 nan 8.270 nan 0.000 0.446 279 L N 1.618 122.838 121.223 -0.005 0.000 2.453 279 L HA 0.228 4.567 4.340 -0.002 0.000 0.261 279 L C -0.109 176.757 176.870 -0.005 0.000 1.179 279 L CA -0.455 54.382 54.840 -0.005 0.000 0.813 279 L CB 0.476 42.532 42.059 -0.006 0.000 1.110 279 L HN 0.390 nan 8.230 nan 0.000 0.466 280 Q N 1.860 121.656 119.800 -0.006 0.000 2.331 280 Q HA 0.525 4.864 4.340 -0.002 0.000 0.257 280 Q C -0.124 175.872 176.000 -0.008 0.000 0.957 280 Q CA -0.164 55.635 55.803 -0.006 0.000 0.923 280 Q CB 1.814 30.548 28.738 -0.006 0.000 1.212 280 Q HN 0.826 nan 8.270 nan 0.000 0.443 281 G N 1.579 110.374 108.800 -0.008 0.000 2.660 281 G HA2 0.519 4.478 3.960 -0.002 0.000 0.290 281 G HA3 0.519 4.478 3.960 -0.002 0.000 0.290 281 G C -0.991 173.903 174.900 -0.011 0.000 1.432 281 G CA -0.821 44.273 45.100 -0.010 0.000 0.807 281 G HN 0.478 nan 8.290 nan 0.000 0.485 282 I N 0.953 121.515 120.570 -0.013 0.000 2.416 282 I HA 0.212 4.381 4.170 -0.002 0.000 0.288 282 I C 0.248 176.356 176.117 -0.014 0.000 1.051 282 I CA -0.548 60.744 61.300 -0.013 0.000 1.375 282 I CB 1.368 39.358 38.000 -0.016 0.000 1.407 282 I HN -0.005 nan 8.210 nan 0.000 0.516 283 V N 7.611 127.518 119.914 -0.012 0.000 2.530 283 V HA 0.126 4.245 4.120 -0.002 0.000 0.282 283 V C 0.402 176.488 176.094 -0.014 0.000 1.048 283 V CA -0.597 61.696 62.300 -0.012 0.000 0.997 283 V CB 1.406 33.224 31.823 -0.009 0.000 0.987 283 V HN 0.384 nan 8.190 nan 0.000 0.477 284 V N 5.540 125.445 119.914 -0.016 0.000 2.530 284 V HA 0.222 4.341 4.120 -0.002 0.000 0.282 284 V C 0.768 176.854 176.094 -0.014 0.000 1.048 284 V CA -0.113 62.176 62.300 -0.019 0.000 0.997 284 V CB 1.150 32.959 31.823 -0.024 0.000 0.987 284 V HN 0.935 nan 8.190 nan 0.000 0.477 285 N N 1.848 120.541 118.700 -0.013 0.000 2.564 285 N HA 0.135 4.874 4.740 -0.002 0.000 0.202 285 N C 0.309 175.814 175.510 -0.008 0.000 1.052 285 N CA 0.342 53.387 53.050 -0.008 0.000 0.872 285 N CB 0.546 39.031 38.487 -0.004 0.000 1.303 285 N HN 0.619 nan 8.380 nan 0.000 0.440 286 E N 0.357 120.552 120.200 -0.010 0.000 2.288 286 E HA 0.458 4.807 4.350 -0.002 0.000 0.268 286 E C -0.980 175.608 176.600 -0.019 0.000 0.885 286 E CA -0.642 55.753 56.400 -0.009 0.000 0.767 286 E CB 3.225 32.925 29.700 -0.001 0.000 1.220 286 E HN -0.278 nan 8.360 nan 0.000 0.427 287 V N 1.490 121.393 119.914 -0.018 0.000 2.380 287 V HA 0.156 4.275 4.120 -0.002 0.000 0.286 287 V C 0.297 176.381 176.094 -0.016 0.000 1.015 287 V CA -0.804 61.479 62.300 -0.029 0.000 0.834 287 V CB 1.545 33.350 31.823 -0.028 0.000 1.009 287 V HN 0.649 nan 8.190 nan 0.000 0.428 288 S N 7.088 122.780 115.700 -0.014 0.000 2.596 288 S HA 0.150 4.619 4.470 -0.002 0.000 0.298 288 S C -2.108 172.504 174.600 0.021 0.000 1.255 288 S CA -0.559 57.657 58.200 0.026 0.000 1.083 288 S CB 0.293 63.553 63.200 0.100 0.000 0.837 288 S HN 0.572 nan 8.310 nan 0.000 0.499 289 P HA 0.112 nan 4.420 nan 0.000 0.265 289 P C 0.106 177.417 177.300 0.018 0.000 1.193 289 P CA 0.424 63.531 63.100 0.011 0.000 0.765 289 P CB 0.227 31.931 31.700 0.006 0.000 0.823 290 D N 0.126 120.533 120.400 0.012 0.000 3.077 290 D HA -0.140 4.499 4.640 -0.002 0.000 0.217 290 D C 0.764 177.083 176.300 0.031 0.000 1.162 290 D CA 1.677 55.686 54.000 0.015 0.000 0.943 290 D CB -1.304 39.503 40.800 0.012 0.000 1.122 290 D HN 0.581 nan 8.370 nan 0.000 0.413 291 G N -0.011 108.809 108.800 0.034 0.000 2.537 291 G HA2 0.402 4.361 3.960 -0.002 0.000 0.273 291 G HA3 0.402 4.361 3.960 -0.002 0.000 0.273 291 G C -1.433 173.466 174.900 -0.003 0.000 1.189 291 G CA -0.914 44.215 45.100 0.048 0.000 0.881 291 G HN -0.135 nan 8.290 nan 0.000 0.535 292 P HA -0.211 nan 4.420 nan 0.000 0.217 292 P C 2.013 179.282 177.300 -0.051 0.000 1.151 292 P CA 2.268 65.349 63.100 -0.033 0.000 0.849 292 P CB 0.236 31.904 31.700 -0.053 0.000 0.787 293 A N -0.104 122.667 122.820 -0.082 0.000 1.841 293 A HA -0.078 4.242 4.320 -0.002 0.000 0.214 293 A C 2.373 179.932 177.584 -0.043 0.000 1.195 293 A CA 2.198 54.194 52.037 -0.069 0.000 0.611 293 A CB -1.655 17.290 19.000 -0.091 0.000 0.835 293 A HN 0.181 nan 8.150 nan 0.000 0.443 294 A N 0.398 123.196 122.820 -0.037 0.000 1.892 294 A HA -0.291 4.028 4.320 -0.002 0.000 0.218 294 A C 1.906 179.480 177.584 -0.016 0.000 1.188 294 A CA 2.021 54.045 52.037 -0.022 0.000 0.631 294 A CB -1.163 17.829 19.000 -0.014 0.000 0.822 294 A HN 0.750 nan 8.150 nan 0.000 0.447 295 N N -0.013 118.679 118.700 -0.014 0.000 2.104 295 N HA -0.120 4.619 4.740 -0.002 0.000 0.190 295 N C 1.882 177.385 175.510 -0.011 0.000 1.024 295 N CA 1.104 54.148 53.050 -0.009 0.000 0.853 295 N CB -0.271 38.213 38.487 -0.004 0.000 1.008 295 N HN 0.524 nan 8.380 nan 0.000 0.424 296 A N 0.278 123.088 122.820 -0.017 0.000 2.067 296 A HA 0.192 4.511 4.320 -0.002 0.000 0.219 296 A C 1.687 179.261 177.584 -0.016 0.000 1.158 296 A CA 1.339 53.366 52.037 -0.017 0.000 0.661 296 A CB -0.312 18.675 19.000 -0.022 0.000 0.801 296 A HN 0.431 nan 8.150 nan 0.000 0.452 297 G N -1.523 107.267 108.800 -0.017 0.000 2.143 297 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.175 297 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.175 297 G C 0.052 174.942 174.900 -0.018 0.000 1.004 297 G CA -0.057 45.034 45.100 -0.015 0.000 0.671 297 G HN 0.397 nan 8.290 nan 0.000 0.512 298 I N 0.868 121.424 120.570 -0.023 0.000 2.634 298 I HA 0.320 4.489 4.170 -0.002 0.000 0.284 298 I C 0.797 176.899 176.117 -0.024 0.000 1.124 298 I CA 0.216 61.501 61.300 -0.026 0.000 1.417 298 I CB 0.876 38.855 38.000 -0.035 0.000 1.396 298 I HN 0.203 nan 8.210 nan 0.000 0.571 299 Q N 3.249 123.037 119.800 -0.021 0.000 2.399 299 Q HA 0.280 4.619 4.340 -0.002 0.000 0.276 299 Q C 0.919 176.908 176.000 -0.018 0.000 1.098 299 Q CA -0.769 55.024 55.803 -0.018 0.000 0.827 299 Q CB 2.539 31.269 28.738 -0.013 0.000 1.386 299 Q HN 0.611 nan 8.270 nan 0.000 0.443 300 V N -0.644 119.261 119.914 -0.015 0.000 2.233 300 V HA -0.272 3.847 4.120 -0.002 0.000 0.247 300 V C 1.295 177.382 176.094 -0.013 0.000 1.050 300 V CA 2.189 64.480 62.300 -0.014 0.000 1.010 300 V CB -0.592 31.224 31.823 -0.011 0.000 0.637 300 V HN 0.697 nan 8.190 nan 0.000 0.444 301 N N 1.672 120.366 118.700 -0.010 0.000 2.205 301 N HA -0.102 4.637 4.740 -0.002 0.000 0.186 301 N C 0.435 175.939 175.510 -0.010 0.000 1.015 301 N CA 1.335 54.380 53.050 -0.009 0.000 0.862 301 N CB -0.892 37.590 38.487 -0.008 0.000 0.986 301 N HN 0.975 nan 8.380 nan 0.000 0.429 302 D N 0.016 120.409 120.400 -0.012 0.000 2.423 302 D HA 0.086 4.725 4.640 -0.002 0.000 0.238 302 D C -0.111 176.181 176.300 -0.013 0.000 1.142 302 D CA -0.324 53.669 54.000 -0.012 0.000 0.884 302 D CB 0.563 41.355 40.800 -0.014 0.000 1.199 302 D HN -0.026 nan 8.370 nan 0.000 0.438 303 L N 1.936 123.152 121.223 -0.012 0.000 2.287 303 L HA 0.400 4.739 4.340 -0.002 0.000 0.287 303 L C -0.715 176.147 176.870 -0.014 0.000 1.022 303 L CA -0.672 54.160 54.840 -0.013 0.000 0.814 303 L CB 0.868 42.921 42.059 -0.010 0.000 1.217 303 L HN 0.484 nan 8.230 nan 0.000 0.420 304 I N 7.073 127.633 120.570 -0.016 0.000 2.406 304 I HA 0.060 4.229 4.170 -0.002 0.000 0.293 304 I C 1.139 177.247 176.117 -0.015 0.000 1.101 304 I CA 0.182 61.472 61.300 -0.018 0.000 1.334 304 I CB 0.478 38.465 38.000 -0.022 0.000 1.421 304 I HN 0.766 nan 8.210 nan 0.000 0.513 305 I N 3.272 123.833 120.570 -0.014 0.000 2.333 305 I HA -0.090 4.079 4.170 -0.002 0.000 0.246 305 I C 1.169 177.279 176.117 -0.012 0.000 1.106 305 I CA 1.041 62.334 61.300 -0.012 0.000 1.411 305 I CB -0.014 37.980 38.000 -0.010 0.000 1.082 305 I HN 0.555 nan 8.210 nan 0.000 0.420 306 S N -0.298 115.394 115.700 -0.013 0.000 2.546 306 S HA 0.618 5.087 4.470 -0.002 0.000 0.274 306 S C -1.079 173.511 174.600 -0.016 0.000 1.121 306 S CA -0.546 57.646 58.200 -0.013 0.000 0.887 306 S CB 1.930 65.124 63.200 -0.011 0.000 1.094 306 S HN -0.130 nan 8.310 nan 0.000 0.474 307 V N 3.775 123.679 119.914 -0.016 0.000 2.525 307 V HA 0.450 4.569 4.120 -0.002 0.000 0.299 307 V C -0.518 175.567 176.094 -0.015 0.000 1.034 307 V CA -0.463 61.827 62.300 -0.018 0.000 0.863 307 V CB 1.412 33.223 31.823 -0.021 0.000 0.999 307 V HN 1.122 nan 8.190 nan 0.000 0.423 308 D N 4.927 125.319 120.400 -0.014 0.000 2.735 308 D HA -0.223 4.416 4.640 -0.002 0.000 0.235 308 D C 0.854 177.148 176.300 -0.010 0.000 1.175 308 D CA 1.221 55.215 54.000 -0.011 0.000 0.683 308 D CB -0.834 39.960 40.800 -0.010 0.000 1.008 308 D HN 0.853 nan 8.370 nan 0.000 0.416 309 N N -0.734 117.960 118.700 -0.009 0.000 2.714 309 N HA -0.250 4.489 4.740 -0.002 0.000 0.250 309 N C -0.619 174.885 175.510 -0.009 0.000 1.117 309 N CA 1.459 54.504 53.050 -0.008 0.000 0.719 309 N CB -0.758 37.725 38.487 -0.007 0.000 1.081 309 N HN 0.652 nan 8.380 nan 0.000 0.557 310 K N 0.037 120.431 120.400 -0.010 0.000 2.443 310 K HA 0.422 4.741 4.320 -0.002 0.000 0.252 310 K C -2.714 173.879 176.600 -0.011 0.000 0.933 310 K CA -1.728 54.553 56.287 -0.010 0.000 0.792 310 K CB 2.245 34.739 32.500 -0.011 0.000 1.185 310 K HN -0.227 nan 8.250 nan 0.000 0.425 311 P HA -0.037 nan 4.420 nan 0.000 0.263 311 P C -0.843 176.450 177.300 -0.012 0.000 1.195 311 P CA -0.079 63.015 63.100 -0.010 0.000 0.762 311 P CB 0.576 32.271 31.700 -0.009 0.000 0.799 312 A N 4.510 127.323 122.820 -0.012 0.000 2.990 312 A HA 0.155 4.474 4.320 -0.002 0.000 0.282 312 A C 1.289 178.866 177.584 -0.012 0.000 1.688 312 A CA -0.284 51.745 52.037 -0.014 0.000 1.391 312 A CB -1.380 17.611 19.000 -0.015 0.000 1.112 312 A HN 0.732 nan 8.150 nan 0.000 0.588 313 I N -0.475 120.088 120.570 -0.012 0.000 2.703 313 I HA 0.122 4.291 4.170 -0.002 0.000 0.259 313 I C 0.605 176.715 176.117 -0.011 0.000 1.151 313 I CA 0.725 62.019 61.300 -0.010 0.000 1.470 313 I CB 0.133 38.127 38.000 -0.009 0.000 1.112 313 I HN 0.419 nan 8.210 nan 0.000 0.437 314 S N 0.417 116.109 115.700 -0.013 0.000 2.614 314 S HA 0.720 5.189 4.470 -0.002 0.000 0.288 314 S C 0.517 175.107 174.600 -0.015 0.000 1.137 314 S CA -0.299 57.893 58.200 -0.014 0.000 0.992 314 S CB 1.962 65.154 63.200 -0.015 0.000 1.026 314 S HN 0.282 nan 8.310 nan 0.000 0.486 315 A N 2.542 125.353 122.820 -0.014 0.000 2.024 315 A HA -0.012 4.307 4.320 -0.002 0.000 0.220 315 A C 1.713 179.287 177.584 -0.017 0.000 1.164 315 A CA 1.456 53.484 52.037 -0.015 0.000 0.643 315 A CB -0.579 18.414 19.000 -0.012 0.000 0.806 315 A HN 0.943 nan 8.150 nan 0.000 0.451 316 L N -1.456 119.755 121.223 -0.020 0.000 2.253 316 L HA 0.053 4.392 4.340 -0.002 0.000 0.205 316 L C 2.390 179.242 176.870 -0.031 0.000 1.078 316 L CA 1.272 56.096 54.840 -0.027 0.000 0.805 316 L CB -0.179 41.861 42.059 -0.031 0.000 0.963 316 L HN 0.535 nan 8.230 nan 0.000 0.459 317 E N -0.921 119.263 120.200 -0.027 0.000 2.268 317 E HA -0.176 4.173 4.350 -0.002 0.000 0.195 317 E C 1.577 178.162 176.600 -0.025 0.000 0.995 317 E CA 1.454 57.837 56.400 -0.028 0.000 0.836 317 E CB 0.203 29.888 29.700 -0.025 0.000 0.763 317 E HN 0.461 nan 8.360 nan 0.000 0.491 318 T N 1.353 115.894 114.554 -0.022 0.000 2.809 318 T HA -0.133 4.216 4.350 -0.002 0.000 0.260 318 T C 1.908 176.597 174.700 -0.018 0.000 1.039 318 T CA 1.467 63.555 62.100 -0.020 0.000 1.141 318 T CB -0.189 68.668 68.868 -0.019 0.000 0.869 318 T HN 0.399 nan 8.240 nan 0.000 0.437 319 M N 1.035 120.624 119.600 -0.017 0.000 2.358 319 M HA 0.147 4.626 4.480 -0.002 0.000 0.264 319 M C 2.258 178.549 176.300 -0.015 0.000 1.064 319 M CA 1.554 56.849 55.300 -0.009 0.000 1.093 319 M CB -0.349 32.247 32.600 -0.006 0.000 1.401 319 M HN 0.139 nan 8.290 nan 0.000 0.440 320 A N 0.440 123.243 122.820 -0.028 0.000 1.930 320 A HA -0.134 4.185 4.320 -0.002 0.000 0.215 320 A C 2.242 179.810 177.584 -0.026 0.000 1.176 320 A CA 1.458 53.474 52.037 -0.036 0.000 0.632 320 A CB -0.753 18.220 19.000 -0.046 0.000 0.819 320 A HN 0.748 nan 8.150 nan 0.000 0.445 321 Q N 0.039 119.826 119.800 -0.021 0.000 2.119 321 Q HA -0.105 4.234 4.340 -0.002 0.000 0.201 321 Q C 1.832 177.827 176.000 -0.008 0.000 0.972 321 Q CA 1.828 57.622 55.803 -0.016 0.000 0.847 321 Q CB -0.153 28.575 28.738 -0.016 0.000 0.903 321 Q HN 0.380 nan 8.270 nan 0.000 0.433 322 V N 1.267 121.179 119.914 -0.004 0.000 2.358 322 V HA -0.220 3.899 4.120 -0.002 0.000 0.246 322 V C 2.393 178.503 176.094 0.026 0.000 1.047 322 V CA 1.709 64.014 62.300 0.009 0.000 1.035 322 V CB -0.960 30.869 31.823 0.009 0.000 0.658 322 V HN 0.500 nan 8.190 nan 0.000 0.452 323 A N -0.898 121.934 122.820 0.020 0.000 2.178 323 A HA -0.153 4.166 4.320 -0.002 0.000 0.218 323 A C 2.029 179.617 177.584 0.006 0.000 1.157 323 A CA 1.291 53.339 52.037 0.018 0.000 0.689 323 A CB -0.270 18.719 19.000 -0.019 0.000 0.787 323 A HN 0.522 nan 8.150 nan 0.000 0.465 324 E N -0.600 119.600 120.200 -0.000 0.000 2.474 324 E HA 0.174 4.523 4.350 -0.002 0.000 0.195 324 E C -0.119 176.483 176.600 0.003 0.000 1.039 324 E CA -0.019 56.378 56.400 -0.005 0.000 0.881 324 E CB 0.147 29.839 29.700 -0.014 0.000 0.970 324 E HN 0.644 nan 8.360 nan 0.000 0.486 325 I N 2.184 122.761 120.570 0.012 0.000 2.396 325 I HA 0.098 4.267 4.170 -0.002 0.000 0.289 325 I C 0.904 177.033 176.117 0.021 0.000 1.056 325 I CA -0.358 60.950 61.300 0.014 0.000 1.365 325 I CB 0.527 38.536 38.000 0.015 0.000 1.407 325 I HN -0.285 nan 8.210 nan 0.000 0.509 326 R N 8.302 128.811 120.500 0.015 0.000 2.473 326 R HA 0.120 4.459 4.340 -0.002 0.000 0.315 326 R C -2.269 174.045 176.300 0.023 0.000 0.972 326 R CA -1.175 54.935 56.100 0.016 0.000 1.047 326 R CB 0.271 30.577 30.300 0.010 0.000 0.932 326 R HN 0.269 nan 8.270 nan 0.000 0.411 327 P HA -0.044 nan 4.420 nan 0.000 0.263 327 P C 0.257 177.574 177.300 0.027 0.000 1.175 327 P CA 1.197 64.320 63.100 0.039 0.000 0.761 327 P CB 0.699 32.425 31.700 0.042 0.000 0.794 328 G N 1.267 110.083 108.800 0.027 0.000 2.179 328 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.220 328 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.220 328 G C 0.170 175.078 174.900 0.014 0.000 0.990 328 G CA -0.236 44.875 45.100 0.019 0.000 0.646 328 G HN 0.559 nan 8.290 nan 0.000 0.517 329 S N 0.211 115.919 115.700 0.015 0.000 2.489 329 S HA 0.551 5.020 4.470 -0.002 0.000 0.277 329 S C 0.462 175.066 174.600 0.006 0.000 1.230 329 S CA -0.386 57.820 58.200 0.009 0.000 1.053 329 S CB 2.109 65.314 63.200 0.009 0.000 0.955 329 S HN 0.619 nan 8.310 nan 0.000 0.488 330 V N 5.914 125.830 119.914 0.003 0.000 2.408 330 V HA 0.372 4.491 4.120 -0.002 0.000 0.267 330 V C 0.239 176.331 176.094 -0.003 0.000 1.047 330 V CA -0.382 61.918 62.300 -0.000 0.000 0.937 330 V CB -0.228 31.595 31.823 -0.001 0.000 0.999 330 V HN 0.770 nan 8.190 nan 0.000 0.472 331 I N 3.646 124.213 120.570 -0.006 0.000 2.740 331 I HA 0.757 4.926 4.170 -0.002 0.000 0.303 331 I C -2.874 173.237 176.117 -0.011 0.000 1.044 331 I CA -3.023 58.273 61.300 -0.008 0.000 1.064 331 I CB 2.610 40.605 38.000 -0.009 0.000 1.249 331 I HN 0.304 nan 8.210 nan 0.000 0.433 332 P HA 0.277 nan 4.420 nan 0.000 0.280 332 P C -0.920 176.371 177.300 -0.015 0.000 1.244 332 P CA -0.289 62.804 63.100 -0.012 0.000 0.784 332 P CB 1.301 32.995 31.700 -0.010 0.000 0.913 333 V N 4.650 124.554 119.914 -0.017 0.000 2.398 333 V HA 0.139 4.258 4.120 -0.002 0.000 0.282 333 V C -0.039 176.045 176.094 -0.018 0.000 1.014 333 V CA -0.679 61.609 62.300 -0.020 0.000 0.838 333 V CB 1.837 33.644 31.823 -0.026 0.000 1.018 333 V HN 0.232 nan 8.190 nan 0.000 0.432 334 V N 6.250 126.154 119.914 -0.015 0.000 2.530 334 V HA 0.518 4.637 4.120 -0.002 0.000 0.282 334 V C 0.396 176.481 176.094 -0.014 0.000 1.048 334 V CA 0.038 62.330 62.300 -0.013 0.000 0.997 334 V CB 1.437 33.253 31.823 -0.011 0.000 0.987 334 V HN 0.727 nan 8.190 nan 0.000 0.477 335 V N 3.072 122.977 119.914 -0.014 0.000 3.139 335 V HA 0.714 4.833 4.120 -0.002 0.000 0.310 335 V C -0.599 175.488 176.094 -0.011 0.000 1.260 335 V CA -1.056 61.235 62.300 -0.014 0.000 1.064 335 V CB 2.593 34.406 31.823 -0.016 0.000 1.160 335 V HN 0.593 nan 8.190 nan 0.000 0.470 336 M N 1.977 121.571 119.600 -0.011 0.000 2.007 336 M HA 0.538 5.017 4.480 -0.002 0.000 0.285 336 M C -0.803 175.492 176.300 -0.009 0.000 0.893 336 M CA -0.099 55.196 55.300 -0.009 0.000 0.925 336 M CB 1.178 33.773 32.600 -0.008 0.000 1.568 336 M HN 0.750 nan 8.290 nan 0.000 0.414 337 R N 1.193 121.688 120.500 -0.008 0.000 2.387 337 R HA 0.291 4.630 4.340 -0.002 0.000 0.314 337 R C -0.247 176.049 176.300 -0.006 0.000 0.958 337 R CA -0.369 55.726 56.100 -0.008 0.000 0.846 337 R CB 1.082 31.377 30.300 -0.008 0.000 1.147 337 R HN 0.699 nan 8.270 nan 0.000 0.447 338 D N 2.477 122.874 120.400 -0.006 0.000 2.723 338 D HA -0.185 4.455 4.640 -0.002 0.000 0.236 338 D C -0.752 175.546 176.300 -0.005 0.000 1.138 338 D CA 1.176 55.173 54.000 -0.005 0.000 0.676 338 D CB -0.728 40.069 40.800 -0.005 0.000 1.069 338 D HN 0.798 nan 8.370 nan 0.000 0.430 339 D N -1.213 119.184 120.400 -0.005 0.000 2.837 339 D HA -0.224 4.415 4.640 -0.002 0.000 0.230 339 D C -0.377 175.920 176.300 -0.005 0.000 1.152 339 D CA 1.328 55.325 54.000 -0.005 0.000 0.736 339 D CB -0.960 39.837 40.800 -0.004 0.000 1.084 339 D HN 0.646 nan 8.370 nan 0.000 0.429 340 K N 0.323 120.720 120.400 -0.005 0.000 2.426 340 K HA 0.329 4.648 4.320 -0.002 0.000 0.254 340 K C 0.095 176.691 176.600 -0.006 0.000 0.936 340 K CA -0.597 55.687 56.287 -0.006 0.000 0.801 340 K CB 2.129 34.626 32.500 -0.005 0.000 1.139 340 K HN -0.050 nan 8.250 nan 0.000 0.424 341 Q N 2.472 122.268 119.800 -0.006 0.000 2.289 341 Q HA 0.144 4.483 4.340 -0.002 0.000 0.273 341 Q C -0.879 175.116 176.000 -0.007 0.000 1.029 341 Q CA -0.064 55.735 55.803 -0.007 0.000 0.896 341 Q CB 0.478 29.212 28.738 -0.007 0.000 1.182 341 Q HN 0.187 nan 8.270 nan 0.000 0.385 342 L N 2.646 123.864 121.223 -0.009 0.000 2.349 342 L HA 0.305 4.644 4.340 -0.002 0.000 0.278 342 L C -0.170 176.694 176.870 -0.010 0.000 0.996 342 L CA -0.094 54.740 54.840 -0.009 0.000 0.825 342 L CB 2.070 44.123 42.059 -0.009 0.000 1.243 342 L HN 0.456 nan 8.230 nan 0.000 0.412 343 T N 5.135 119.683 114.554 -0.009 0.000 2.727 343 T HA 0.580 4.929 4.350 -0.002 0.000 0.298 343 T C -0.085 174.608 174.700 -0.011 0.000 0.942 343 T CA -0.164 61.930 62.100 -0.010 0.000 0.997 343 T CB 0.035 68.898 68.868 -0.009 0.000 0.917 343 T HN 0.247 nan 8.240 nan 0.000 0.487 344 L N 4.029 125.245 121.223 -0.013 0.000 2.319 344 L HA 0.379 4.718 4.340 -0.002 0.000 0.281 344 L C 0.357 177.218 176.870 -0.014 0.000 1.005 344 L CA -1.115 53.716 54.840 -0.014 0.000 0.828 344 L CB 1.348 43.397 42.059 -0.016 0.000 1.227 344 L HN 0.359 nan 8.230 nan 0.000 0.415 345 Q N 3.534 123.327 119.800 -0.012 0.000 2.311 345 Q HA 0.296 4.635 4.340 -0.002 0.000 0.272 345 Q C -0.224 175.769 176.000 -0.013 0.000 1.012 345 Q CA 0.004 55.800 55.803 -0.011 0.000 0.891 345 Q CB 2.088 30.821 28.738 -0.008 0.000 1.201 345 Q HN 0.541 nan 8.270 nan 0.000 0.391 346 V N -0.820 119.085 119.914 -0.014 0.000 2.823 346 V HA 0.780 4.899 4.120 -0.002 0.000 0.312 346 V C -0.182 175.906 176.094 -0.011 0.000 1.072 346 V CA -0.996 61.294 62.300 -0.017 0.000 0.937 346 V CB 1.985 33.791 31.823 -0.029 0.000 1.013 346 V HN 0.796 nan 8.190 nan 0.000 0.430 347 T N 2.184 116.734 114.554 -0.007 0.000 2.758 347 T HA 0.650 4.999 4.350 -0.002 0.000 0.285 347 T C -0.233 174.473 174.700 0.010 0.000 0.981 347 T CA -0.579 61.523 62.100 0.003 0.000 0.965 347 T CB 0.959 69.831 68.868 0.007 0.000 0.927 347 T HN 0.640 nan 8.240 nan 0.000 0.448 348 I N 3.722 124.302 120.570 0.017 0.000 2.452 348 I HA 0.173 4.342 4.170 -0.002 0.000 0.287 348 I C 1.028 177.183 176.117 0.063 0.000 1.079 348 I CA 0.018 61.340 61.300 0.036 0.000 1.387 348 I CB 0.303 38.324 38.000 0.034 0.000 1.404 348 I HN 0.802 nan 8.210 nan 0.000 0.522 349 Q N 4.091 123.956 119.800 0.109 0.000 2.214 349 Q HA 0.339 4.678 4.340 -0.002 0.000 0.168 349 Q C -0.175 175.904 176.000 0.132 0.000 1.047 349 Q CA -0.618 55.258 55.803 0.123 0.000 1.102 349 Q CB 0.919 29.763 28.738 0.177 0.000 1.458 349 Q HN 0.536 nan 8.270 nan 0.000 0.561 350 E N -0.303 119.951 120.200 0.089 0.000 2.195 350 E HA 0.147 4.497 4.350 -0.002 0.000 0.271 350 E C -1.616 174.992 176.600 0.013 0.000 0.923 350 E CA -0.586 55.862 56.400 0.079 0.000 0.790 350 E CB 0.855 30.580 29.700 0.041 0.000 1.155 350 E HN 0.425 nan 8.360 nan 0.000 0.402 351 Y N 4.478 124.741 120.300 -0.061 0.000 2.721 351 Y HA 0.079 4.628 4.550 -0.002 0.000 0.329 351 Y C -1.946 173.789 175.900 -0.274 0.000 1.211 351 Y CA -0.997 56.970 58.100 -0.223 0.000 1.512 351 Y CB 0.421 38.836 38.460 -0.074 0.000 1.249 351 Y HN 0.469 nan 8.280 nan 0.000 0.549 352 P HA 0.072 nan 4.420 nan 0.000 0.265 352 P C -1.099 176.115 177.300 -0.144 0.000 1.193 352 P CA 0.092 62.918 63.100 -0.456 0.000 0.765 352 P CB 0.510 31.831 31.700 -0.633 0.000 0.823 353 A N 3.304 126.086 122.820 -0.065 0.000 2.498 353 A HA 0.239 4.558 4.320 -0.002 0.000 0.239 353 A C 0.767 178.360 177.584 0.015 0.000 1.068 353 A CA 0.122 52.164 52.037 0.008 0.000 0.766 353 A CB -0.603 18.393 19.000 -0.007 0.000 1.003 353 A HN 0.579 nan 8.150 nan 0.000 0.497 354 T N 0.000 114.586 114.554 0.053 0.000 3.816 354 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 354 T CA 0.000 62.130 62.100 0.051 0.000 1.349 354 T CB 0.000 68.896 68.868 0.047 0.000 0.612 354 T HN 0.000 nan 8.240 nan 0.000 0.658