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 2vfx_1_K DATA FIRST_RESID 0 DATA SEQUENCE GMALQLSREQ GITARGSAEI VAEFFSFGIN SILYQRGIYP SETFTRVQKY DATA SEQUENCE GLTLLVTTDL ELIKYLNNVV EQLKDWLYKS SVQKLVVVIS NIESGEVLER DATA SEQUENCE WQFDIESDKT AKDDSAPREK SQKAIQDEIR SVIRQITATV TFLPLLEVSC DATA SEQUENCE SFDLLIYTDK DLVVPEKWEE SGPQFITNSE EVRLRSFTTT IHKVNSMVAY DATA SEQUENCE KIPVND 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 0 G C 0.000 174.901 174.900 0.002 0.000 0.946 0 G CA 0.000 45.101 45.100 0.001 0.000 0.502 1 M N 1.992 121.593 119.600 0.002 0.000 2.120 1 M HA 0.703 5.182 4.480 -0.001 0.000 0.354 1 M C 0.317 176.618 176.300 0.002 0.000 1.287 1 M CA -0.391 54.910 55.300 0.002 0.000 1.103 1 M CB 0.928 33.529 32.600 0.002 0.000 1.623 1 M HN 0.276 nan 8.290 nan 0.000 0.471 2 A N 7.363 130.184 122.820 0.002 0.000 2.302 2 A HA 0.603 4.922 4.320 -0.001 0.000 0.295 2 A C -0.922 176.664 177.584 0.003 0.000 1.235 2 A CA -0.558 51.480 52.037 0.002 0.000 0.876 2 A CB -0.006 18.996 19.000 0.003 0.000 1.133 2 A HN 0.946 nan 8.150 nan 0.000 0.533 3 L N 1.975 123.199 121.223 0.003 0.000 2.334 3 L HA 0.636 4.976 4.340 -0.001 0.000 0.273 3 L C 0.085 176.957 176.870 0.003 0.000 1.013 3 L CA -0.486 54.355 54.840 0.003 0.000 0.816 3 L CB 1.885 43.946 42.059 0.003 0.000 1.278 3 L HN 0.835 nan 8.230 nan 0.000 0.431 4 Q N 1.861 121.663 119.800 0.004 0.000 2.331 4 Q HA 0.414 4.754 4.340 -0.001 0.000 0.272 4 Q C -1.580 174.423 176.000 0.004 0.000 1.062 4 Q CA -0.958 54.847 55.803 0.004 0.000 0.806 4 Q CB 2.835 31.575 28.738 0.004 0.000 1.312 4 Q HN 0.512 nan 8.270 nan 0.000 0.431 5 L N 2.998 124.223 121.223 0.004 0.000 2.369 5 L HA 0.290 4.629 4.340 -0.001 0.000 0.279 5 L C -0.677 176.196 176.870 0.005 0.000 1.108 5 L CA 0.614 55.457 54.840 0.004 0.000 0.852 5 L CB 0.900 42.961 42.059 0.003 0.000 1.169 5 L HN 0.613 nan 8.230 nan 0.000 0.452 6 S N 5.836 121.539 115.700 0.006 0.000 2.558 6 S HA 0.355 4.825 4.470 -0.001 0.000 0.287 6 S C -0.042 174.562 174.600 0.007 0.000 1.321 6 S CA -0.117 58.087 58.200 0.007 0.000 1.048 6 S CB 0.111 63.316 63.200 0.007 0.000 0.844 6 S HN 0.751 nan 8.310 nan 0.000 0.512 7 R N 0.665 121.170 120.500 0.009 0.000 2.579 7 R HA 0.317 4.657 4.340 -0.001 0.000 0.260 7 R C -1.720 174.587 176.300 0.012 0.000 1.103 7 R CA -0.801 55.305 56.100 0.009 0.000 0.942 7 R CB 0.844 31.148 30.300 0.008 0.000 1.251 7 R HN 0.500 nan 8.270 nan 0.000 0.450 8 E N 2.002 122.210 120.200 0.013 0.000 2.493 8 E HA -0.084 4.265 4.350 -0.001 0.000 0.255 8 E C -0.104 176.507 176.600 0.018 0.000 0.999 8 E CA 0.388 56.798 56.400 0.017 0.000 0.934 8 E CB 0.772 30.483 29.700 0.019 0.000 0.940 8 E HN 0.485 nan 8.360 nan 0.000 0.473 9 Q N 1.552 121.365 119.800 0.020 0.000 2.459 9 Q HA 0.130 4.470 4.340 -0.001 0.000 0.260 9 Q C 0.786 176.801 176.000 0.025 0.000 0.828 9 Q CA 0.366 56.181 55.803 0.020 0.000 0.987 9 Q CB 1.065 29.813 28.738 0.017 0.000 1.216 9 Q HN 0.586 nan 8.270 nan 0.000 0.558 10 G N 0.651 109.467 108.800 0.028 0.000 2.543 10 G HA2 0.495 4.455 3.960 -0.001 0.000 0.267 10 G HA3 0.495 4.455 3.960 -0.001 0.000 0.267 10 G C -0.272 174.654 174.900 0.043 0.000 1.406 10 G CA -0.348 44.772 45.100 0.033 0.000 1.048 10 G HN 0.008 nan 8.290 nan 0.000 0.548 11 I N 1.249 121.848 120.570 0.049 0.000 2.362 11 I HA 0.314 4.484 4.170 -0.001 0.000 0.289 11 I C 0.780 176.939 176.117 0.070 0.000 0.994 11 I CA -0.392 60.948 61.300 0.065 0.000 1.158 11 I CB 0.673 38.715 38.000 0.071 0.000 1.315 11 I HN 0.601 nan 8.210 nan 0.000 0.451 12 T N 1.873 116.478 114.554 0.086 0.000 2.936 12 T HA 0.626 4.976 4.350 -0.001 0.000 0.282 12 T C 1.208 175.995 174.700 0.144 0.000 1.003 12 T CA -0.194 61.967 62.100 0.101 0.000 1.005 12 T CB 1.916 70.843 68.868 0.097 0.000 1.097 12 T HN 0.543 nan 8.240 nan 0.000 0.532 13 A N 0.697 123.625 122.820 0.180 0.000 1.933 13 A HA -0.042 4.278 4.320 -0.001 0.000 0.218 13 A C 2.484 180.301 177.584 0.388 0.000 1.175 13 A CA 0.807 52.993 52.037 0.248 0.000 0.628 13 A CB -0.648 18.462 19.000 0.184 0.000 0.814 13 A HN 0.709 nan 8.150 nan 0.000 0.444 14 R N -0.631 120.067 120.500 0.330 0.000 2.075 14 R HA -0.089 4.251 4.340 -0.001 0.000 0.232 14 R C 2.382 178.769 176.300 0.146 0.000 1.126 14 R CA 1.322 57.529 56.100 0.178 0.000 0.963 14 R CB -1.395 28.908 30.300 0.004 0.000 0.858 14 R HN 0.529 nan 8.270 nan 0.000 0.435 15 G N -0.158 108.724 108.800 0.136 0.000 2.422 15 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.218 15 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.218 15 G C 1.582 176.571 174.900 0.149 0.000 1.146 15 G CA 0.982 46.152 45.100 0.117 0.000 0.769 15 G HN 0.377 nan 8.290 nan 0.000 0.547 16 S N 0.667 116.485 115.700 0.198 0.000 2.368 16 S HA 0.062 4.531 4.470 -0.001 0.000 0.224 16 S C 2.761 177.486 174.600 0.208 0.000 1.029 16 S CA 1.556 59.907 58.200 0.252 0.000 0.988 16 S CB -0.474 62.952 63.200 0.376 0.000 0.838 16 S HN 0.532 nan 8.310 nan 0.000 0.462 17 A N 0.955 123.904 122.820 0.215 0.000 1.908 17 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 17 A C 2.064 179.714 177.584 0.110 0.000 1.181 17 A CA 1.914 54.020 52.037 0.116 0.000 0.627 17 A CB -0.864 18.261 19.000 0.208 0.000 0.818 17 A HN 0.742 nan 8.150 nan 0.000 0.445 18 E N -0.366 119.906 120.200 0.120 0.000 2.047 18 E HA -0.158 4.192 4.350 -0.001 0.000 0.191 18 E C 1.907 178.592 176.600 0.140 0.000 0.987 18 E CA 1.215 57.680 56.400 0.109 0.000 0.799 18 E CB -0.210 29.542 29.700 0.087 0.000 0.752 18 E HN 0.665 nan 8.360 nan 0.000 0.449 19 I N 0.368 121.029 120.570 0.151 0.000 2.163 19 I HA -0.288 3.881 4.170 -0.001 0.000 0.243 19 I C 2.362 178.610 176.117 0.219 0.000 1.085 19 I CA 0.871 62.279 61.300 0.180 0.000 1.347 19 I CB -0.160 37.942 38.000 0.170 0.000 1.044 19 I HN 0.073 nan 8.210 nan 0.000 0.408 20 V N 0.846 120.878 119.914 0.197 0.000 2.358 20 V HA -0.266 3.854 4.120 -0.001 0.000 0.246 20 V C 2.661 178.923 176.094 0.279 0.000 1.047 20 V CA 1.917 64.340 62.300 0.205 0.000 1.035 20 V CB -1.028 30.831 31.823 0.060 0.000 0.658 20 V HN 0.497 nan 8.190 nan 0.000 0.452 21 A N -0.374 122.611 122.820 0.274 0.000 1.933 21 A HA -0.266 4.054 4.320 -0.001 0.000 0.218 21 A C 2.293 180.038 177.584 0.269 0.000 1.175 21 A CA 1.951 54.178 52.037 0.317 0.000 0.628 21 A CB -0.479 18.633 19.000 0.187 0.000 0.814 21 A HN 0.634 nan 8.150 nan 0.000 0.444 22 E N -1.025 119.319 120.200 0.239 0.000 2.077 22 E HA -0.211 4.139 4.350 -0.001 0.000 0.193 22 E C 1.787 178.611 176.600 0.375 0.000 0.989 22 E CA 1.394 57.954 56.400 0.266 0.000 0.800 22 E CB -0.298 29.575 29.700 0.289 0.000 0.746 22 E HN 0.647 nan 8.360 nan 0.000 0.452 23 F N 0.337 120.397 119.950 0.183 0.000 2.126 23 F HA -0.202 4.324 4.527 -0.001 0.000 0.299 23 F C 1.706 177.498 175.800 -0.013 0.000 1.096 23 F CA 1.575 59.601 58.000 0.043 0.000 1.255 23 F CB -0.453 38.386 39.000 -0.268 0.000 0.997 23 F HN 0.007 nan 8.300 nan 0.000 0.479 24 F N -0.128 119.764 119.950 -0.096 0.000 2.134 24 F HA -0.210 4.316 4.527 -0.001 0.000 0.299 24 F C 2.973 178.611 175.800 -0.270 0.000 1.097 24 F CA 1.329 59.141 58.000 -0.313 0.000 1.264 24 F CB -0.953 38.010 39.000 -0.063 0.000 1.001 24 F HN 0.088 nan 8.300 nan 0.000 0.479 25 S N 0.003 115.711 115.700 0.014 0.000 2.359 25 S HA -0.208 4.262 4.470 -0.001 0.000 0.224 25 S C 1.936 176.385 174.600 -0.252 0.000 1.035 25 S CA 1.540 59.652 58.200 -0.147 0.000 1.018 25 S CB -0.523 62.530 63.200 -0.246 0.000 0.876 25 S HN 0.242 nan 8.310 nan 0.000 0.448 26 F N 1.596 121.477 119.950 -0.114 0.000 2.146 26 F HA 0.123 4.650 4.527 -0.001 0.000 0.298 26 F C 2.652 178.328 175.800 -0.207 0.000 1.096 26 F CA 0.976 58.908 58.000 -0.113 0.000 1.275 26 F CB -1.143 37.858 39.000 0.001 0.000 1.008 26 F HN 0.341 nan 8.300 nan 0.000 0.480 27 G N 0.280 108.927 108.800 -0.255 0.000 2.418 27 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.217 27 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.217 27 G C 1.767 176.532 174.900 -0.226 0.000 1.158 27 G CA 1.076 45.942 45.100 -0.389 0.000 0.771 27 G HN 0.345 nan 8.290 nan 0.000 0.545 28 I N 0.760 121.217 120.570 -0.190 0.000 2.226 28 I HA -0.176 3.994 4.170 -0.001 0.000 0.245 28 I C 2.624 178.652 176.117 -0.147 0.000 1.100 28 I CA 0.756 61.972 61.300 -0.139 0.000 1.374 28 I CB -0.240 37.707 38.000 -0.089 0.000 1.057 28 I HN 0.109 nan 8.210 nan 0.000 0.413 29 N N 0.408 119.044 118.700 -0.107 0.000 2.104 29 N HA -0.161 4.579 4.740 -0.001 0.000 0.190 29 N C 2.056 177.552 175.510 -0.023 0.000 1.024 29 N CA 1.606 54.652 53.050 -0.005 0.000 0.853 29 N CB -0.139 38.357 38.487 0.015 0.000 1.008 29 N HN 0.231 nan 8.380 nan 0.000 0.424 30 S N 1.207 116.865 115.700 -0.071 0.000 2.359 30 S HA -0.047 4.423 4.470 -0.001 0.000 0.224 30 S C 2.132 176.642 174.600 -0.150 0.000 1.035 30 S CA 0.749 58.894 58.200 -0.092 0.000 1.018 30 S CB -0.139 63.021 63.200 -0.067 0.000 0.876 30 S HN 0.252 nan 8.310 nan 0.000 0.448 31 I N 1.355 121.772 120.570 -0.256 0.000 2.179 31 I HA -0.193 3.976 4.170 -0.001 0.000 0.242 31 I C 2.029 178.005 176.117 -0.235 0.000 1.088 31 I CA 1.057 62.107 61.300 -0.417 0.000 1.357 31 I CB -0.397 37.215 38.000 -0.647 0.000 1.051 31 I HN 0.241 nan 8.210 nan 0.000 0.409 32 L N -0.550 120.586 121.223 -0.146 0.000 2.042 32 L HA -0.267 4.073 4.340 -0.001 0.000 0.210 32 L C 2.691 179.582 176.870 0.034 0.000 1.076 32 L CA 1.688 56.526 54.840 -0.004 0.000 0.749 32 L CB -0.864 41.222 42.059 0.045 0.000 0.893 32 L HN 0.305 nan 8.230 nan 0.000 0.432 33 Y N 0.615 120.709 120.300 -0.343 0.000 2.133 33 Y HA -0.241 4.308 4.550 -0.001 0.000 0.287 33 Y C 2.859 178.571 175.900 -0.314 0.000 1.134 33 Y CA 1.421 59.097 58.100 -0.706 0.000 1.133 33 Y CB -0.069 37.664 38.460 -1.212 0.000 0.987 33 Y HN 0.088 nan 8.280 nan 0.000 0.502 34 Q N 0.282 119.880 119.800 -0.336 0.000 2.170 34 Q HA -0.136 4.204 4.340 -0.001 0.000 0.203 34 Q C 1.515 177.390 176.000 -0.208 0.000 0.976 34 Q CA 1.227 56.856 55.803 -0.289 0.000 0.858 34 Q CB -0.155 28.522 28.738 -0.101 0.000 0.907 34 Q HN 0.440 nan 8.270 nan 0.000 0.433 35 R N -0.595 119.825 120.500 -0.133 0.000 2.388 35 R HA 0.186 4.526 4.340 -0.001 0.000 0.247 35 R C 0.834 177.113 176.300 -0.035 0.000 0.931 35 R CA 0.317 56.400 56.100 -0.029 0.000 1.082 35 R CB -0.380 29.961 30.300 0.069 0.000 1.135 35 R HN 0.304 nan 8.270 nan 0.000 0.525 36 G N 1.972 110.705 108.800 -0.111 0.000 2.283 36 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.280 36 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.280 36 G C 0.871 175.795 174.900 0.041 0.000 1.029 36 G CA 0.353 45.417 45.100 -0.060 0.000 0.840 36 G HN 0.257 nan 8.290 nan 0.000 0.505 37 I N -1.633 119.000 120.570 0.106 0.000 2.286 37 I HA 0.040 4.209 4.170 -0.001 0.000 0.248 37 I C 1.120 177.272 176.117 0.058 0.000 1.115 37 I CA 0.964 62.343 61.300 0.132 0.000 1.392 37 I CB -0.881 37.259 38.000 0.234 0.000 1.065 37 I HN 0.293 nan 8.210 nan 0.000 0.418 38 Y N 0.084 120.489 120.300 0.174 0.000 2.485 38 Y HA 0.451 5.001 4.550 -0.001 0.000 0.345 38 Y C -2.124 173.930 175.900 0.257 0.000 0.998 38 Y CA -2.846 55.361 58.100 0.178 0.000 1.059 38 Y CB 0.980 39.503 38.460 0.105 0.000 1.234 38 Y HN -0.154 nan 8.280 nan 0.000 0.461 39 P HA -0.004 nan 4.420 nan 0.000 0.267 39 P C 0.596 178.130 177.300 0.390 0.000 1.200 39 P CA 0.290 63.530 63.100 0.234 0.000 0.772 39 P CB 0.851 32.636 31.700 0.141 0.000 0.855 40 S N 2.187 118.080 115.700 0.322 0.000 2.387 40 S HA -0.242 4.227 4.470 -0.001 0.000 0.230 40 S C 1.434 176.276 174.600 0.404 0.000 1.035 40 S CA 1.393 59.861 58.200 0.448 0.000 1.014 40 S CB -0.930 62.452 63.200 0.304 0.000 0.836 40 S HN 0.650 nan 8.310 nan 0.000 0.466 41 E N 1.964 122.308 120.200 0.240 0.000 2.472 41 E HA -0.113 4.236 4.350 -0.001 0.000 0.200 41 E C 1.470 178.139 176.600 0.114 0.000 1.046 41 E CA 1.321 57.812 56.400 0.153 0.000 0.871 41 E CB -1.016 28.741 29.700 0.095 0.000 0.806 41 E HN 0.824 nan 8.360 nan 0.000 0.533 42 T N -2.250 112.376 114.554 0.121 0.000 3.144 42 T HA 0.233 4.583 4.350 -0.001 0.000 0.249 42 T C 0.145 174.675 174.700 -0.283 0.000 1.089 42 T CA -0.488 61.566 62.100 -0.077 0.000 0.989 42 T CB -0.478 68.324 68.868 -0.110 0.000 0.992 42 T HN -0.020 nan 8.240 nan 0.000 0.540 43 F N 0.899 120.863 119.950 0.023 0.000 2.507 43 F HA 0.694 5.221 4.527 -0.001 0.000 0.327 43 F C 0.511 176.278 175.800 -0.056 0.000 1.068 43 F CA -0.897 57.083 58.000 -0.034 0.000 0.965 43 F CB 2.289 41.260 39.000 -0.048 0.000 1.192 43 F HN -0.097 nan 8.300 nan 0.000 0.476 44 T N 1.226 115.848 114.554 0.113 0.000 2.906 44 T HA 0.525 4.874 4.350 -0.001 0.000 0.295 44 T C -0.776 173.934 174.700 0.016 0.000 1.061 44 T CA -0.780 61.342 62.100 0.037 0.000 1.000 44 T CB 0.981 69.851 68.868 0.003 0.000 1.103 44 T HN 0.554 nan 8.240 nan 0.000 0.486 45 R N 1.571 122.066 120.500 -0.010 0.000 2.308 45 R HA 0.620 4.959 4.340 -0.001 0.000 0.305 45 R C -0.357 175.938 176.300 -0.008 0.000 1.053 45 R CA -0.552 55.533 56.100 -0.025 0.000 0.957 45 R CB 1.040 31.318 30.300 -0.038 0.000 1.022 45 R HN 0.511 nan 8.270 nan 0.000 0.461 46 V N -0.603 119.312 119.914 0.002 0.000 3.078 46 V HA 0.441 4.560 4.120 -0.001 0.000 0.311 46 V C -1.019 175.055 176.094 -0.034 0.000 1.138 46 V CA -1.286 61.020 62.300 0.009 0.000 1.007 46 V CB 2.393 34.261 31.823 0.075 0.000 1.045 46 V HN 0.481 nan 8.190 nan 0.000 0.432 47 Q N 2.111 121.874 119.800 -0.063 0.000 2.278 47 Q HA 0.729 5.068 4.340 -0.001 0.000 0.257 47 Q C -0.723 175.143 176.000 -0.224 0.000 0.928 47 Q CA -0.216 55.518 55.803 -0.116 0.000 0.932 47 Q CB 1.640 30.325 28.738 -0.088 0.000 1.221 47 Q HN 0.820 nan 8.270 nan 0.000 0.434 48 K N 1.706 121.903 120.400 -0.339 0.000 2.557 48 K HA 0.258 4.577 4.320 -0.001 0.000 0.257 48 K C -1.431 174.853 176.600 -0.526 0.000 0.933 48 K CA -0.460 55.423 56.287 -0.673 0.000 0.820 48 K CB 0.499 32.212 32.500 -1.311 0.000 1.330 48 K HN 0.425 nan 8.250 nan 0.000 0.432 49 Y N 1.642 121.788 120.300 -0.257 0.000 4.324 49 Y HA -0.234 4.315 4.550 -0.001 0.000 0.224 49 Y C 1.096 176.915 175.900 -0.135 0.000 1.113 49 Y CA 1.645 59.630 58.100 -0.192 0.000 1.887 49 Y CB -2.052 36.278 38.460 -0.218 0.000 1.602 49 Y HN 1.149 nan 8.280 nan 0.000 0.654 50 G N -1.206 107.574 108.800 -0.034 0.000 2.143 50 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.249 50 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.249 50 G C -0.086 174.798 174.900 -0.027 0.000 0.981 50 G CA 0.256 45.340 45.100 -0.027 0.000 0.665 50 G HN 0.550 nan 8.290 nan 0.000 0.528 51 L N -0.821 120.376 121.223 -0.043 0.000 2.283 51 L HA 0.749 5.089 4.340 -0.001 0.000 0.259 51 L C 0.178 177.008 176.870 -0.066 0.000 1.027 51 L CA -1.108 53.709 54.840 -0.038 0.000 0.828 51 L CB 2.083 44.136 42.059 -0.011 0.000 1.380 51 L HN -0.004 nan 8.230 nan 0.000 0.425 52 T N 2.668 117.191 114.554 -0.052 0.000 2.753 52 T HA 0.590 4.939 4.350 -0.001 0.000 0.297 52 T C -0.311 174.352 174.700 -0.062 0.000 0.981 52 T CA -0.265 61.801 62.100 -0.058 0.000 0.956 52 T CB 0.077 68.916 68.868 -0.048 0.000 0.936 52 T HN 0.207 nan 8.240 nan 0.000 0.463 53 L N 3.423 124.611 121.223 -0.057 0.000 2.330 53 L HA 0.595 4.935 4.340 -0.001 0.000 0.271 53 L C -0.625 176.225 176.870 -0.033 0.000 1.013 53 L CA -1.410 53.410 54.840 -0.033 0.000 0.816 53 L CB 1.345 43.421 42.059 0.028 0.000 1.287 53 L HN 0.196 nan 8.230 nan 0.000 0.435 54 L N 3.115 124.278 121.223 -0.101 0.000 2.275 54 L HA 0.561 4.900 4.340 -0.001 0.000 0.288 54 L C -0.081 176.836 176.870 0.078 0.000 1.046 54 L CA -0.390 54.372 54.840 -0.131 0.000 0.805 54 L CB 1.374 43.087 42.059 -0.576 0.000 1.193 54 L HN 0.359 nan 8.230 nan 0.000 0.426 55 V N -0.014 120.008 119.914 0.179 0.000 2.876 55 V HA 0.618 4.737 4.120 -0.001 0.000 0.312 55 V C 0.151 176.291 176.094 0.077 0.000 1.085 55 V CA -0.746 61.638 62.300 0.140 0.000 0.945 55 V CB 1.662 33.469 31.823 -0.027 0.000 1.017 55 V HN 0.765 nan 8.190 nan 0.000 0.428 56 T N 1.838 116.285 114.554 -0.178 0.000 2.900 56 T HA 0.319 4.668 4.350 -0.001 0.000 0.307 56 T C 1.161 175.662 174.700 -0.331 0.000 1.065 56 T CA 0.813 62.575 62.100 -0.563 0.000 1.105 56 T CB 0.807 69.252 68.868 -0.704 0.000 0.979 56 T HN 1.375 nan 8.240 nan 0.000 0.544 57 T N 0.247 114.602 114.554 -0.331 0.000 3.044 57 T HA 0.223 4.573 4.350 -0.001 0.000 0.260 57 T C 0.488 175.081 174.700 -0.179 0.000 1.019 57 T CA -0.381 61.604 62.100 -0.192 0.000 0.921 57 T CB 0.055 68.847 68.868 -0.127 0.000 1.053 57 T HN 0.649 nan 8.240 nan 0.000 0.533 58 D N 1.862 122.113 120.400 -0.248 0.000 2.363 58 D HA 0.079 4.719 4.640 -0.001 0.000 0.263 58 D C 1.238 177.457 176.300 -0.135 0.000 1.258 58 D CA -0.074 53.821 54.000 -0.176 0.000 0.907 58 D CB 0.704 41.369 40.800 -0.224 0.000 1.107 58 D HN 0.245 nan 8.370 nan 0.000 0.495 59 L N 3.651 124.826 121.223 -0.080 0.000 2.013 59 L HA -0.215 4.124 4.340 -0.001 0.000 0.212 59 L C 2.383 179.228 176.870 -0.041 0.000 1.073 59 L CA 1.303 56.108 54.840 -0.058 0.000 0.753 59 L CB -0.328 41.708 42.059 -0.039 0.000 0.890 59 L HN 0.512 nan 8.230 nan 0.000 0.432 60 E N -0.258 119.928 120.200 -0.024 0.000 2.106 60 E HA -0.226 4.123 4.350 -0.001 0.000 0.192 60 E C 2.118 178.728 176.600 0.018 0.000 0.984 60 E CA 0.876 57.278 56.400 0.004 0.000 0.806 60 E CB -0.075 29.633 29.700 0.014 0.000 0.750 60 E HN 0.254 nan 8.360 nan 0.000 0.458 61 L N 1.048 122.246 121.223 -0.040 0.000 2.056 61 L HA -0.106 4.233 4.340 -0.001 0.000 0.207 61 L C 1.989 178.830 176.870 -0.048 0.000 1.078 61 L CA 1.342 56.139 54.840 -0.072 0.000 0.749 61 L CB -0.204 41.641 42.059 -0.355 0.000 0.901 61 L HN 0.085 nan 8.230 nan 0.000 0.433 62 I N -0.420 120.091 120.570 -0.098 0.000 2.163 62 I HA -0.346 3.824 4.170 -0.001 0.000 0.243 62 I C 2.570 178.660 176.117 -0.045 0.000 1.085 62 I CA 1.680 62.923 61.300 -0.095 0.000 1.347 62 I CB -0.402 37.535 38.000 -0.105 0.000 1.044 62 I HN 0.297 nan 8.210 nan 0.000 0.408 63 K N 0.347 120.738 120.400 -0.014 0.000 2.026 63 K HA -0.273 4.047 4.320 -0.001 0.000 0.208 63 K C 2.411 179.025 176.600 0.024 0.000 1.048 63 K CA 1.756 58.044 56.287 0.001 0.000 0.929 63 K CB -0.353 32.154 32.500 0.011 0.000 0.713 63 K HN 0.184 nan 8.250 nan 0.000 0.439 64 Y N 1.593 121.859 120.300 -0.057 0.000 2.097 64 Y HA -0.228 4.321 4.550 -0.001 0.000 0.282 64 Y C 1.826 177.700 175.900 -0.043 0.000 1.152 64 Y CA 1.840 59.910 58.100 -0.051 0.000 1.136 64 Y CB -0.254 38.199 38.460 -0.010 0.000 0.975 64 Y HN 0.024 nan 8.280 nan 0.000 0.498 65 L N 0.270 121.514 121.223 0.034 0.000 2.083 65 L HA -0.258 4.081 4.340 -0.001 0.000 0.209 65 L C 2.502 179.312 176.870 -0.101 0.000 1.083 65 L CA 1.686 56.493 54.840 -0.055 0.000 0.752 65 L CB -0.787 41.245 42.059 -0.045 0.000 0.899 65 L HN 0.418 nan 8.230 nan 0.000 0.433 66 N N 0.393 119.040 118.700 -0.088 0.000 2.166 66 N HA -0.195 4.544 4.740 -0.001 0.000 0.186 66 N C 1.549 177.011 175.510 -0.081 0.000 1.019 66 N CA 1.190 54.192 53.050 -0.080 0.000 0.856 66 N CB 0.048 38.494 38.487 -0.068 0.000 0.993 66 N HN 0.367 nan 8.380 nan 0.000 0.426 67 N N 0.701 119.336 118.700 -0.109 0.000 2.188 67 N HA -0.087 4.652 4.740 -0.001 0.000 0.184 67 N C 1.903 177.377 175.510 -0.059 0.000 1.018 67 N CA 0.653 53.645 53.050 -0.097 0.000 0.858 67 N CB -0.346 38.060 38.487 -0.135 0.000 0.989 67 N HN 0.092 nan 8.380 nan 0.000 0.426 68 V N 0.861 120.687 119.914 -0.146 0.000 2.295 68 V HA -0.154 3.966 4.120 -0.001 0.000 0.246 68 V C 2.482 178.594 176.094 0.029 0.000 1.049 68 V CA 1.132 63.431 62.300 -0.002 0.000 1.024 68 V CB -0.559 31.189 31.823 -0.125 0.000 0.648 68 V HN 0.039 nan 8.190 nan 0.000 0.447 69 V N -0.288 119.616 119.914 -0.016 0.000 2.332 69 V HA -0.219 3.900 4.120 -0.001 0.000 0.248 69 V C 2.665 178.743 176.094 -0.027 0.000 1.055 69 V CA 1.868 64.170 62.300 0.004 0.000 1.038 69 V CB -0.595 31.225 31.823 -0.005 0.000 0.651 69 V HN 0.536 nan 8.190 nan 0.000 0.450 70 E N -0.258 119.909 120.200 -0.055 0.000 2.051 70 E HA -0.260 4.090 4.350 -0.001 0.000 0.192 70 E C 2.214 178.713 176.600 -0.169 0.000 0.991 70 E CA 1.556 57.906 56.400 -0.084 0.000 0.799 70 E CB -0.275 29.381 29.700 -0.073 0.000 0.748 70 E HN 0.607 nan 8.360 nan 0.000 0.449 71 Q N 0.435 120.088 119.800 -0.244 0.000 2.119 71 Q HA -0.083 4.256 4.340 -0.001 0.000 0.201 71 Q C 2.068 177.656 176.000 -0.687 0.000 0.972 71 Q CA 0.674 56.104 55.803 -0.623 0.000 0.847 71 Q CB -0.369 27.863 28.738 -0.843 0.000 0.903 71 Q HN 0.152 nan 8.270 nan 0.000 0.433 72 L N 0.633 121.680 121.223 -0.294 0.000 2.042 72 L HA -0.168 4.171 4.340 -0.001 0.000 0.210 72 L C 1.878 178.760 176.870 0.020 0.000 1.076 72 L CA 1.902 56.717 54.840 -0.043 0.000 0.749 72 L CB -0.499 41.606 42.059 0.076 0.000 0.893 72 L HN 0.163 nan 8.230 nan 0.000 0.432 73 K N -0.887 119.507 120.400 -0.009 0.000 2.063 73 K HA -0.242 4.077 4.320 -0.001 0.000 0.208 73 K C 1.847 178.484 176.600 0.062 0.000 1.048 73 K CA 1.773 58.083 56.287 0.039 0.000 0.928 73 K CB -0.277 32.230 32.500 0.011 0.000 0.713 73 K HN 0.362 nan 8.250 nan 0.000 0.442 74 D N -0.239 120.135 120.400 -0.043 0.000 2.117 74 D HA -0.162 4.478 4.640 -0.001 0.000 0.198 74 D C 1.603 178.019 176.300 0.193 0.000 0.982 74 D CA 0.957 54.963 54.000 0.010 0.000 0.828 74 D CB 0.086 40.797 40.800 -0.148 0.000 0.967 74 D HN 0.192 nan 8.370 nan 0.000 0.464 75 W N 0.575 121.892 121.300 0.029 0.000 2.388 75 W HA 0.047 4.706 4.660 -0.001 0.000 0.294 75 W C 2.194 178.760 176.519 0.079 0.000 1.212 75 W CA 0.240 57.596 57.345 0.019 0.000 1.271 75 W CB -1.111 28.316 29.460 -0.054 0.000 1.126 75 W HN 0.127 nan 8.180 nan 0.000 0.535 76 L N -1.139 120.274 121.223 0.316 0.000 2.093 76 L HA -0.256 4.084 4.340 -0.001 0.000 0.208 76 L C 2.442 179.527 176.870 0.358 0.000 1.085 76 L CA 1.513 56.500 54.840 0.245 0.000 0.755 76 L CB -1.033 41.058 42.059 0.054 0.000 0.904 76 L HN -0.059 nan 8.230 nan 0.000 0.435 77 Y N 0.955 121.375 120.300 0.199 0.000 2.242 77 Y HA -0.227 4.322 4.550 -0.001 0.000 0.291 77 Y C 2.184 178.179 175.900 0.158 0.000 1.137 77 Y CA 1.507 59.715 58.100 0.181 0.000 1.181 77 Y CB 0.092 38.621 38.460 0.115 0.000 0.989 77 Y HN -0.009 nan 8.280 nan 0.000 0.527 78 K N 0.116 120.601 120.400 0.143 0.000 2.444 78 K HA 0.077 4.397 4.320 -0.001 0.000 0.193 78 K C 0.530 177.146 176.600 0.027 0.000 1.024 78 K CA 0.734 57.043 56.287 0.036 0.000 1.077 78 K CB 0.169 32.761 32.500 0.153 0.000 0.833 78 K HN 0.151 nan 8.250 nan 0.000 0.517 79 S N 0.113 115.867 115.700 0.090 0.000 3.587 79 S HA -0.149 4.321 4.470 -0.001 0.000 0.337 79 S C 0.703 175.340 174.600 0.061 0.000 1.119 79 S CA 0.755 59.010 58.200 0.091 0.000 0.976 79 S CB -1.597 61.602 63.200 -0.002 0.000 0.922 79 S HN 0.352 nan 8.310 nan 0.000 0.503 80 S N -0.491 115.251 115.700 0.070 0.000 2.535 80 S HA 0.209 4.678 4.470 -0.001 0.000 0.214 80 S C 0.636 175.189 174.600 -0.079 0.000 0.980 80 S CA 0.071 58.250 58.200 -0.035 0.000 0.907 80 S CB 0.486 63.620 63.200 -0.110 0.000 0.790 80 S HN 0.461 nan 8.310 nan 0.000 0.510 81 V N 2.463 122.402 119.914 0.043 0.000 2.394 81 V HA 0.281 4.400 4.120 -0.001 0.000 0.282 81 V C 0.555 176.702 176.094 0.087 0.000 1.031 81 V CA -0.358 61.976 62.300 0.056 0.000 0.881 81 V CB 1.501 33.421 31.823 0.162 0.000 0.982 81 V HN 0.281 nan 8.190 nan 0.000 0.451 82 Q N 3.194 123.038 119.800 0.074 0.000 2.226 82 Q HA 0.179 4.519 4.340 -0.001 0.000 0.199 82 Q C 0.260 176.321 176.000 0.101 0.000 0.945 82 Q CA 0.660 56.510 55.803 0.079 0.000 0.861 82 Q CB 0.528 29.300 28.738 0.057 0.000 0.953 82 Q HN 0.851 nan 8.270 nan 0.000 0.490 83 K N -0.614 119.867 120.400 0.134 0.000 2.597 83 K HA 0.536 4.855 4.320 -0.001 0.000 0.282 83 K C -1.870 174.858 176.600 0.213 0.000 0.975 83 K CA -0.782 55.593 56.287 0.148 0.000 0.867 83 K CB 1.272 33.777 32.500 0.009 0.000 1.465 83 K HN -0.000 nan 8.250 nan 0.000 0.417 84 L N 1.706 123.060 121.223 0.220 0.000 2.381 84 L HA 0.658 4.997 4.340 -0.001 0.000 0.274 84 L C -1.736 175.366 176.870 0.388 0.000 0.988 84 L CA -0.816 54.132 54.840 0.179 0.000 0.824 84 L CB 2.037 43.907 42.059 -0.314 0.000 1.263 84 L HN 0.582 nan 8.230 nan 0.000 0.410 85 V N 5.269 125.422 119.914 0.398 0.000 2.531 85 V HA 0.409 4.528 4.120 -0.001 0.000 0.301 85 V C -0.449 175.901 176.094 0.426 0.000 1.034 85 V CA -0.673 61.881 62.300 0.424 0.000 0.865 85 V CB 2.013 34.059 31.823 0.372 0.000 0.995 85 V HN 0.476 nan 8.190 nan 0.000 0.424 86 V N 5.650 125.864 119.914 0.501 0.000 2.318 86 V HA 0.332 4.451 4.120 -0.001 0.000 0.271 86 V C 0.040 176.413 176.094 0.466 0.000 1.030 86 V CA -0.487 62.096 62.300 0.472 0.000 0.844 86 V CB 1.469 33.547 31.823 0.426 0.000 1.015 86 V HN 0.626 nan 8.190 nan 0.000 0.460 87 V N 6.461 126.601 119.914 0.377 0.000 2.432 87 V HA 0.412 4.531 4.120 -0.001 0.000 0.275 87 V C 0.073 176.354 176.094 0.311 0.000 1.043 87 V CA -0.382 62.101 62.300 0.306 0.000 0.925 87 V CB 1.463 33.410 31.823 0.207 0.000 0.985 87 V HN 0.558 nan 8.190 nan 0.000 0.466 88 I N 4.974 125.728 120.570 0.306 0.000 2.355 88 I HA 0.492 4.662 4.170 -0.001 0.000 0.288 88 I C 0.225 176.458 176.117 0.193 0.000 0.999 88 I CA 0.102 61.567 61.300 0.275 0.000 1.163 88 I CB 1.577 39.775 38.000 0.330 0.000 1.316 88 I HN 0.771 nan 8.210 nan 0.000 0.454 89 S N 5.116 120.905 115.700 0.149 0.000 2.548 89 S HA 0.434 4.904 4.470 -0.001 0.000 0.286 89 S C -0.419 174.229 174.600 0.080 0.000 1.098 89 S CA -0.923 57.339 58.200 0.104 0.000 0.930 89 S CB 2.354 65.602 63.200 0.079 0.000 1.070 89 S HN 0.584 nan 8.310 nan 0.000 0.480 90 N N 1.389 120.128 118.700 0.065 0.000 2.411 90 N HA 0.013 4.752 4.740 -0.001 0.000 0.265 90 N C 0.893 176.423 175.510 0.033 0.000 1.266 90 N CA 0.071 53.150 53.050 0.048 0.000 0.889 90 N CB 0.216 38.729 38.487 0.042 0.000 1.069 90 N HN 0.814 nan 8.380 nan 0.000 0.476 91 I N 2.824 123.409 120.570 0.024 0.000 2.361 91 I HA -0.201 3.968 4.170 -0.001 0.000 0.251 91 I C 2.045 178.162 176.117 0.000 0.000 1.133 91 I CA 1.191 62.495 61.300 0.007 0.000 1.413 91 I CB 0.138 38.135 38.000 -0.004 0.000 1.073 91 I HN 0.684 nan 8.210 nan 0.000 0.424 92 E N -0.281 119.922 120.200 0.005 0.000 2.190 92 E HA -0.135 4.215 4.350 -0.001 0.000 0.191 92 E C 2.088 178.692 176.600 0.006 0.000 0.978 92 E CA 1.249 57.651 56.400 0.002 0.000 0.839 92 E CB 0.237 29.939 29.700 0.003 0.000 0.787 92 E HN 0.508 nan 8.360 nan 0.000 0.473 93 S N -1.765 113.943 115.700 0.013 0.000 2.497 93 S HA 0.212 4.681 4.470 -0.001 0.000 0.218 93 S C 1.552 176.163 174.600 0.018 0.000 1.023 93 S CA 0.615 58.824 58.200 0.015 0.000 0.913 93 S CB 0.896 64.109 63.200 0.020 0.000 0.800 93 S HN 0.333 nan 8.310 nan 0.000 0.505 94 G N 1.402 110.214 108.800 0.020 0.000 2.159 94 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.256 94 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.256 94 G C -0.171 174.751 174.900 0.037 0.000 0.977 94 G CA 0.306 45.420 45.100 0.023 0.000 0.652 94 G HN 0.755 nan 8.290 nan 0.000 0.531 95 E N 0.501 120.726 120.200 0.042 0.000 2.415 95 E HA 0.347 4.696 4.350 -0.001 0.000 0.263 95 E C 0.507 177.148 176.600 0.067 0.000 0.995 95 E CA -0.410 56.021 56.400 0.052 0.000 0.915 95 E CB 0.585 30.314 29.700 0.048 0.000 0.951 95 E HN 0.138 nan 8.360 nan 0.000 0.449 96 V N 7.320 127.281 119.914 0.078 0.000 2.455 96 V HA -0.000 4.119 4.120 -0.001 0.000 0.273 96 V C 1.098 177.250 176.094 0.098 0.000 1.045 96 V CA 0.206 62.563 62.300 0.096 0.000 0.976 96 V CB 0.834 32.721 31.823 0.107 0.000 0.993 96 V HN 0.759 nan 8.190 nan 0.000 0.475 97 L N 3.557 124.849 121.223 0.115 0.000 2.470 97 L HA 0.406 4.746 4.340 -0.001 0.000 0.219 97 L C 0.621 177.573 176.870 0.137 0.000 1.071 97 L CA 0.534 55.445 54.840 0.119 0.000 0.850 97 L CB 0.290 42.422 42.059 0.122 0.000 1.040 97 L HN 0.616 nan 8.230 nan 0.000 0.475 98 E N -0.229 120.066 120.200 0.159 0.000 2.372 98 E HA 0.466 4.815 4.350 -0.001 0.000 0.279 98 E C -1.070 175.632 176.600 0.170 0.000 0.946 98 E CA -0.679 55.804 56.400 0.138 0.000 0.769 98 E CB 2.459 32.270 29.700 0.185 0.000 1.230 98 E HN -0.002 nan 8.360 nan 0.000 0.442 99 R N 1.804 122.348 120.500 0.073 0.000 2.473 99 R HA 0.276 4.615 4.340 -0.001 0.000 0.303 99 R C -1.457 174.867 176.300 0.040 0.000 1.002 99 R CA -0.632 55.554 56.100 0.145 0.000 0.884 99 R CB 1.116 31.485 30.300 0.115 0.000 1.173 99 R HN 0.416 nan 8.270 nan 0.000 0.464 100 W N 3.307 124.673 121.300 0.110 0.000 2.367 100 W HA 0.242 4.901 4.660 -0.001 0.000 0.329 100 W C 0.376 176.848 176.519 -0.079 0.000 1.066 100 W CA -0.185 57.165 57.345 0.008 0.000 1.435 100 W CB 0.844 30.406 29.460 0.170 0.000 1.296 100 W HN 0.325 nan 8.180 nan 0.000 0.401 101 Q N 3.146 122.878 119.800 -0.112 0.000 2.307 101 Q HA 0.456 4.795 4.340 -0.001 0.000 0.262 101 Q C -1.467 174.390 176.000 -0.238 0.000 0.961 101 Q CA -0.650 55.115 55.803 -0.063 0.000 0.882 101 Q CB 0.772 29.484 28.738 -0.044 0.000 1.264 101 Q HN 0.357 nan 8.270 nan 0.000 0.446 102 F N 3.124 123.244 119.950 0.284 0.000 2.366 102 F HA 0.308 4.835 4.527 -0.001 0.000 0.366 102 F C -0.240 175.708 175.800 0.247 0.000 1.096 102 F CA -0.907 57.307 58.000 0.357 0.000 1.060 102 F CB 1.187 40.596 39.000 0.683 0.000 1.282 102 F HN 0.373 nan 8.300 nan 0.000 0.450 103 D N 4.627 125.183 120.400 0.260 0.000 2.312 103 D HA 0.337 4.976 4.640 -0.001 0.000 0.252 103 D C 0.014 176.418 176.300 0.174 0.000 1.150 103 D CA 0.230 54.324 54.000 0.158 0.000 0.870 103 D CB 2.024 42.863 40.800 0.065 0.000 1.153 103 D HN 0.350 nan 8.370 nan 0.000 0.457 104 I N 2.138 122.809 120.570 0.169 0.000 2.354 104 I HA 0.156 4.325 4.170 -0.001 0.000 0.292 104 I C 0.401 176.584 176.117 0.109 0.000 0.989 104 I CA -0.552 60.844 61.300 0.160 0.000 1.188 104 I CB 1.418 39.556 38.000 0.230 0.000 1.342 104 I HN 0.062 nan 8.210 nan 0.000 0.457 105 E N 4.785 125.031 120.200 0.076 0.000 2.171 105 E HA 0.563 4.912 4.350 -0.001 0.000 0.271 105 E C -1.130 175.498 176.600 0.046 0.000 0.916 105 E CA -0.670 55.754 56.400 0.041 0.000 0.774 105 E CB 2.035 31.736 29.700 0.002 0.000 1.128 105 E HN 0.483 nan 8.360 nan 0.000 0.403 106 S N 1.504 117.210 115.700 0.009 0.000 2.536 106 S HA 0.244 4.713 4.470 -0.001 0.000 0.298 106 S C -0.994 173.528 174.600 -0.131 0.000 1.083 106 S CA -0.913 57.231 58.200 -0.093 0.000 0.995 106 S CB 1.521 64.703 63.200 -0.030 0.000 1.058 106 S HN 0.509 nan 8.310 nan 0.000 0.488 107 D N 1.172 121.444 120.400 -0.214 0.000 2.428 107 D HA 0.249 4.888 4.640 -0.001 0.000 0.221 107 D C 0.472 176.682 176.300 -0.150 0.000 1.123 107 D CA -0.336 53.574 54.000 -0.149 0.000 0.869 107 D CB 0.629 41.345 40.800 -0.140 0.000 1.032 107 D HN 0.368 nan 8.370 nan 0.000 0.506 108 K N 1.167 121.503 120.400 -0.106 0.000 2.439 108 K HA -0.057 4.262 4.320 -0.001 0.000 0.197 108 K C 1.649 178.195 176.600 -0.090 0.000 1.041 108 K CA 1.039 57.267 56.287 -0.099 0.000 0.970 108 K CB 0.214 32.672 32.500 -0.070 0.000 0.773 108 K HN 0.479 nan 8.250 nan 0.000 0.479 109 T N -2.389 112.118 114.554 -0.078 0.000 3.081 109 T HA 0.162 4.511 4.350 -0.001 0.000 0.255 109 T C 1.998 176.662 174.700 -0.059 0.000 1.113 109 T CA 0.476 62.540 62.100 -0.059 0.000 1.082 109 T CB 0.160 69.002 68.868 -0.044 0.000 0.939 109 T HN 0.082 nan 8.240 nan 0.000 0.506 110 A N 2.502 125.274 122.820 -0.079 0.000 1.883 110 A HA -0.107 4.212 4.320 -0.001 0.000 0.217 110 A C 2.375 179.933 177.584 -0.044 0.000 1.186 110 A CA 1.855 53.854 52.037 -0.063 0.000 0.624 110 A CB -0.748 18.200 19.000 -0.087 0.000 0.822 110 A HN 0.556 nan 8.150 nan 0.000 0.444 111 K N -0.475 119.875 120.400 -0.083 0.000 2.218 111 K HA -0.178 4.141 4.320 -0.001 0.000 0.205 111 K C 1.708 178.301 176.600 -0.013 0.000 1.046 111 K CA 1.392 57.639 56.287 -0.065 0.000 0.933 111 K CB -0.137 32.261 32.500 -0.170 0.000 0.728 111 K HN 0.572 nan 8.250 nan 0.000 0.454 112 D N 1.122 121.507 120.400 -0.024 0.000 2.269 112 D HA -0.108 4.531 4.640 -0.001 0.000 0.208 112 D C -0.309 175.992 176.300 0.002 0.000 0.963 112 D CA 0.481 54.476 54.000 -0.009 0.000 0.864 112 D CB 0.044 40.833 40.800 -0.018 0.000 0.936 112 D HN 0.099 nan 8.370 nan 0.000 0.505 113 D N 0.493 120.894 120.400 0.002 0.000 2.520 113 D HA -0.074 4.565 4.640 -0.001 0.000 0.243 113 D C 1.079 177.390 176.300 0.018 0.000 1.160 113 D CA 0.280 54.285 54.000 0.009 0.000 0.877 113 D CB 1.085 41.892 40.800 0.011 0.000 1.150 113 D HN 0.081 nan 8.370 nan 0.000 0.494 114 S N 0.871 116.579 115.700 0.014 0.000 2.710 114 S HA 0.415 4.884 4.470 -0.001 0.000 0.224 114 S C 0.339 174.950 174.600 0.017 0.000 0.948 114 S CA -0.442 57.768 58.200 0.016 0.000 0.949 114 S CB 0.305 63.513 63.200 0.012 0.000 0.778 114 S HN 0.537 nan 8.310 nan 0.000 0.498 115 A N 1.215 124.046 122.820 0.019 0.000 2.555 115 A HA 0.692 5.012 4.320 -0.001 0.000 0.297 115 A C -3.277 174.321 177.584 0.024 0.000 1.060 115 A CA -1.414 50.635 52.037 0.020 0.000 0.710 115 A CB 0.418 19.427 19.000 0.015 0.000 1.282 115 A HN 0.217 nan 8.150 nan 0.000 0.399 116 P HA 0.250 nan 4.420 nan 0.000 0.269 116 P C -0.399 176.917 177.300 0.027 0.000 1.215 116 P CA -0.237 62.883 63.100 0.033 0.000 0.780 116 P CB 0.409 32.130 31.700 0.036 0.000 0.898 117 R N 1.738 122.256 120.500 0.029 0.000 2.679 117 R HA 0.054 4.394 4.340 -0.001 0.000 0.268 117 R C 0.401 176.715 176.300 0.024 0.000 1.044 117 R CA 0.199 56.313 56.100 0.023 0.000 1.105 117 R CB -0.028 30.286 30.300 0.024 0.000 0.989 117 R HN 0.555 nan 8.270 nan 0.000 0.447 118 E N 2.316 122.527 120.200 0.019 0.000 1.924 118 E HA 0.091 4.441 4.350 -0.001 0.000 0.261 118 E C -0.671 175.941 176.600 0.019 0.000 1.088 118 E CA -0.061 56.350 56.400 0.018 0.000 0.909 118 E CB 0.267 29.976 29.700 0.014 0.000 1.112 118 E HN 0.246 nan 8.360 nan 0.000 0.425 119 K N 2.218 122.633 120.400 0.025 0.000 2.565 119 K HA 0.187 4.507 4.320 -0.001 0.000 0.251 119 K C -0.820 175.798 176.600 0.030 0.000 0.956 119 K CA -0.670 55.633 56.287 0.027 0.000 0.809 119 K CB 1.307 33.827 32.500 0.033 0.000 1.267 119 K HN 0.401 nan 8.250 nan 0.000 0.438 120 S N 2.727 118.442 115.700 0.025 0.000 2.579 120 S HA 0.039 4.508 4.470 -0.001 0.000 0.275 120 S C 0.964 175.581 174.600 0.029 0.000 1.345 120 S CA -0.376 57.839 58.200 0.024 0.000 1.031 120 S CB 1.368 64.579 63.200 0.018 0.000 0.892 120 S HN 0.689 nan 8.310 nan 0.000 0.529 121 Q N 1.176 120.994 119.800 0.030 0.000 2.124 121 Q HA -0.130 4.209 4.340 -0.001 0.000 0.202 121 Q C 1.972 177.989 176.000 0.029 0.000 0.977 121 Q CA 1.769 57.594 55.803 0.035 0.000 0.850 121 Q CB -0.525 28.233 28.738 0.033 0.000 0.901 121 Q HN 0.883 nan 8.270 nan 0.000 0.429 122 K N 1.146 121.558 120.400 0.020 0.000 2.057 122 K HA -0.067 4.252 4.320 -0.001 0.000 0.207 122 K C 1.856 178.461 176.600 0.008 0.000 1.049 122 K CA 1.609 57.904 56.287 0.014 0.000 0.931 122 K CB -0.597 31.909 32.500 0.009 0.000 0.714 122 K HN 0.094 nan 8.250 nan 0.000 0.440 123 A N 0.636 123.462 122.820 0.010 0.000 1.902 123 A HA -0.081 4.238 4.320 -0.001 0.000 0.217 123 A C 2.314 179.898 177.584 0.001 0.000 1.181 123 A CA 1.757 53.798 52.037 0.007 0.000 0.623 123 A CB -0.660 18.349 19.000 0.014 0.000 0.818 123 A HN 0.370 nan 8.150 nan 0.000 0.443 124 I N -0.834 119.742 120.570 0.010 0.000 2.252 124 I HA -0.296 3.873 4.170 -0.001 0.000 0.245 124 I C 2.772 178.835 176.117 -0.089 0.000 1.102 124 I CA 1.503 62.803 61.300 0.000 0.000 1.385 124 I CB -0.389 37.636 38.000 0.042 0.000 1.064 124 I HN 0.398 nan 8.210 nan 0.000 0.414 125 Q N 0.437 120.209 119.800 -0.047 0.000 2.124 125 Q HA -0.229 4.111 4.340 -0.001 0.000 0.202 125 Q C 1.787 177.725 176.000 -0.103 0.000 0.977 125 Q CA 1.583 57.359 55.803 -0.045 0.000 0.850 125 Q CB -0.063 28.723 28.738 0.079 0.000 0.901 125 Q HN 0.452 nan 8.270 nan 0.000 0.429 126 D N 0.471 120.835 120.400 -0.061 0.000 2.117 126 D HA -0.156 4.483 4.640 -0.001 0.000 0.197 126 D C 1.570 177.816 176.300 -0.089 0.000 0.987 126 D CA 1.111 55.078 54.000 -0.054 0.000 0.829 126 D CB -0.020 40.765 40.800 -0.024 0.000 0.961 126 D HN 0.339 nan 8.370 nan 0.000 0.460 127 E N 0.106 120.245 120.200 -0.102 0.000 2.072 127 E HA -0.089 4.260 4.350 -0.001 0.000 0.191 127 E C 2.384 178.839 176.600 -0.242 0.000 0.985 127 E CA 0.419 56.762 56.400 -0.095 0.000 0.801 127 E CB 0.002 29.700 29.700 -0.004 0.000 0.750 127 E HN 0.299 nan 8.360 nan 0.000 0.452 128 I N 0.948 121.210 120.570 -0.513 0.000 2.226 128 I HA -0.278 3.892 4.170 -0.001 0.000 0.245 128 I C 2.745 178.546 176.117 -0.527 0.000 1.100 128 I CA 0.938 61.726 61.300 -0.853 0.000 1.374 128 I CB -0.303 36.901 38.000 -1.325 0.000 1.057 128 I HN 0.052 nan 8.210 nan 0.000 0.413 129 R N 0.976 121.251 120.500 -0.374 0.000 2.103 129 R HA -0.204 4.136 4.340 -0.001 0.000 0.242 129 R C 2.335 178.587 176.300 -0.080 0.000 1.142 129 R CA 2.229 58.231 56.100 -0.162 0.000 0.960 129 R CB -0.200 30.062 30.300 -0.064 0.000 0.858 129 R HN 0.268 nan 8.270 nan 0.000 0.439 130 S N 0.008 115.666 115.700 -0.069 0.000 2.368 130 S HA -0.096 4.374 4.470 -0.001 0.000 0.225 130 S C 1.980 176.601 174.600 0.035 0.000 1.030 130 S CA 1.363 59.559 58.200 -0.005 0.000 0.999 130 S CB -0.141 63.060 63.200 0.002 0.000 0.844 130 S HN 0.188 nan 8.310 nan 0.000 0.459 131 V N 2.458 122.387 119.914 0.024 0.000 2.295 131 V HA -0.145 3.974 4.120 -0.001 0.000 0.246 131 V C 2.218 178.429 176.094 0.195 0.000 1.049 131 V CA 1.246 63.630 62.300 0.140 0.000 1.024 131 V CB -0.649 31.275 31.823 0.168 0.000 0.648 131 V HN 0.417 nan 8.190 nan 0.000 0.447 132 I N 0.024 120.663 120.570 0.115 0.000 2.226 132 I HA -0.202 3.968 4.170 -0.001 0.000 0.245 132 I C 2.666 178.844 176.117 0.101 0.000 1.100 132 I CA 1.673 63.039 61.300 0.111 0.000 1.374 132 I CB -1.129 36.893 38.000 0.037 0.000 1.057 132 I HN 0.326 nan 8.210 nan 0.000 0.413 133 R N 0.335 120.881 120.500 0.077 0.000 2.081 133 R HA -0.174 4.165 4.340 -0.001 0.000 0.235 133 R C 2.203 178.574 176.300 0.118 0.000 1.131 133 R CA 1.182 57.329 56.100 0.078 0.000 0.960 133 R CB -0.236 30.098 30.300 0.058 0.000 0.856 133 R HN 0.512 nan 8.270 nan 0.000 0.436 134 Q N 0.142 120.028 119.800 0.144 0.000 2.291 134 Q HA -0.072 4.267 4.340 -0.001 0.000 0.205 134 Q C 2.050 178.202 176.000 0.253 0.000 0.970 134 Q CA 0.870 56.784 55.803 0.184 0.000 0.876 134 Q CB 0.066 28.907 28.738 0.170 0.000 0.935 134 Q HN 0.411 nan 8.270 nan 0.000 0.455 135 I N -0.008 120.723 120.570 0.269 0.000 2.163 135 I HA -0.266 3.903 4.170 -0.001 0.000 0.240 135 I C 2.153 178.421 176.117 0.252 0.000 1.081 135 I CA 1.206 62.704 61.300 0.330 0.000 1.353 135 I CB -0.287 37.846 38.000 0.221 0.000 1.054 135 I HN 0.156 nan 8.210 nan 0.000 0.407 136 T N 0.664 115.311 114.554 0.155 0.000 2.746 136 T HA -0.130 4.220 4.350 -0.001 0.000 0.267 136 T C 1.995 176.780 174.700 0.142 0.000 1.039 136 T CA 1.409 63.581 62.100 0.121 0.000 1.142 136 T CB -0.245 68.672 68.868 0.082 0.000 0.866 136 T HN 0.466 nan 8.240 nan 0.000 0.444 137 A N 1.144 124.062 122.820 0.163 0.000 1.902 137 A HA -0.117 4.203 4.320 -0.001 0.000 0.217 137 A C 2.543 180.284 177.584 0.262 0.000 1.181 137 A CA 2.051 54.196 52.037 0.179 0.000 0.623 137 A CB -1.257 17.866 19.000 0.204 0.000 0.818 137 A HN 0.455 nan 8.150 nan 0.000 0.443 138 T N -0.105 114.634 114.554 0.307 0.000 2.737 138 T HA -0.151 4.198 4.350 -0.001 0.000 0.269 138 T C 1.825 176.680 174.700 0.258 0.000 1.040 138 T CA 1.603 63.896 62.100 0.321 0.000 1.142 138 T CB -0.484 68.547 68.868 0.272 0.000 0.861 138 T HN 0.166 nan 8.240 nan 0.000 0.456 139 V N 2.226 122.294 119.914 0.256 0.000 2.469 139 V HA -0.208 3.911 4.120 -0.001 0.000 0.251 139 V C 2.959 179.072 176.094 0.032 0.000 1.064 139 V CA 2.173 64.574 62.300 0.169 0.000 1.066 139 V CB -1.354 30.569 31.823 0.167 0.000 0.667 139 V HN 0.770 nan 8.190 nan 0.000 0.461 140 T N -2.627 111.901 114.554 -0.042 0.000 3.007 140 T HA -0.122 4.228 4.350 -0.001 0.000 0.270 140 T C 1.444 175.924 174.700 -0.367 0.000 1.107 140 T CA 1.293 63.251 62.100 -0.237 0.000 1.118 140 T CB -0.478 68.164 68.868 -0.376 0.000 0.889 140 T HN 0.447 nan 8.240 nan 0.000 0.506 141 F N 0.674 120.598 119.950 -0.044 0.000 2.746 141 F HA 0.482 5.008 4.527 -0.001 0.000 0.297 141 F C 1.005 176.699 175.800 -0.177 0.000 1.113 141 F CA -0.694 57.257 58.000 -0.081 0.000 1.367 141 F CB 0.156 39.115 39.000 -0.067 0.000 1.111 141 F HN 0.060 nan 8.300 nan 0.000 0.590 142 L N 0.793 121.964 121.223 -0.087 0.000 2.456 142 L HA 0.283 4.622 4.340 -0.001 0.000 0.257 142 L C -1.880 174.905 176.870 -0.142 0.000 1.162 142 L CA -2.119 52.544 54.840 -0.294 0.000 0.808 142 L CB -0.141 41.756 42.059 -0.271 0.000 1.136 142 L HN -0.228 nan 8.230 nan 0.000 0.466 143 P HA -0.016 nan 4.420 nan 0.000 0.268 143 P C -0.568 176.729 177.300 -0.005 0.000 1.208 143 P CA -0.441 62.655 63.100 -0.006 0.000 0.777 143 P CB 0.330 32.065 31.700 0.059 0.000 0.875 144 L N 2.801 124.026 121.223 0.003 0.000 2.499 144 L HA 0.063 4.403 4.340 -0.001 0.000 0.273 144 L C -0.064 176.816 176.870 0.016 0.000 1.195 144 L CA -0.129 54.712 54.840 0.001 0.000 0.882 144 L CB -0.259 41.799 42.059 -0.002 0.000 1.133 144 L HN 0.294 nan 8.230 nan 0.000 0.483 145 L N 5.529 126.762 121.223 0.016 0.000 2.255 145 L HA 0.269 4.608 4.340 -0.001 0.000 0.289 145 L C 0.687 177.567 176.870 0.016 0.000 1.046 145 L CA 0.550 55.406 54.840 0.028 0.000 0.816 145 L CB 0.586 42.670 42.059 0.042 0.000 1.197 145 L HN 0.676 nan 8.230 nan 0.000 0.427 146 E N 4.222 124.433 120.200 0.019 0.000 2.693 146 E HA 0.189 4.538 4.350 -0.001 0.000 0.214 146 E C -0.740 175.869 176.600 0.014 0.000 0.990 146 E CA -0.046 56.361 56.400 0.012 0.000 1.047 146 E CB 0.945 30.651 29.700 0.010 0.000 1.039 146 E HN 0.502 nan 8.360 nan 0.000 0.475 147 V N -2.008 117.918 119.914 0.021 0.000 2.769 147 V HA 0.551 4.671 4.120 -0.001 0.000 0.312 147 V C 0.102 176.209 176.094 0.022 0.000 1.061 147 V CA -1.051 61.262 62.300 0.021 0.000 0.931 147 V CB 1.988 33.827 31.823 0.028 0.000 1.010 147 V HN -0.097 nan 8.190 nan 0.000 0.433 148 S N 1.734 117.443 115.700 0.015 0.000 2.548 148 S HA 0.531 5.001 4.470 -0.001 0.000 0.277 148 S C -0.137 174.477 174.600 0.023 0.000 1.315 148 S CA -0.279 57.928 58.200 0.011 0.000 1.050 148 S CB 0.486 63.684 63.200 -0.003 0.000 0.918 148 S HN 0.962 nan 8.310 nan 0.000 0.497 149 C N 2.255 121.576 119.300 0.035 0.000 2.848 149 C HA 0.868 5.327 4.460 -0.001 0.000 0.317 149 C C 0.619 175.649 174.990 0.066 0.000 1.260 149 C CA -0.850 58.204 59.018 0.060 0.000 1.656 149 C CB 1.677 29.474 27.740 0.094 0.000 2.174 149 C HN 0.978 nan 8.230 nan 0.000 0.479 150 S N 0.358 116.110 115.700 0.086 0.000 2.726 150 S HA 0.927 5.397 4.470 -0.001 0.000 0.308 150 S C -0.904 173.823 174.600 0.211 0.000 1.115 150 S CA -0.534 57.728 58.200 0.103 0.000 0.965 150 S CB 1.509 64.714 63.200 0.008 0.000 1.145 150 S HN 0.942 nan 8.310 nan 0.000 0.532 151 F N -0.953 119.029 119.950 0.053 0.000 2.593 151 F HA 0.835 5.362 4.527 -0.001 0.000 0.320 151 F C -1.356 174.487 175.800 0.072 0.000 1.060 151 F CA -0.825 57.231 58.000 0.093 0.000 0.940 151 F CB 1.715 40.792 39.000 0.129 0.000 1.268 151 F HN 0.477 nan 8.300 nan 0.000 0.475 152 D N 3.004 123.370 120.400 -0.056 0.000 2.896 152 D HA 0.306 4.946 4.640 -0.001 0.000 0.241 152 D C -1.819 174.576 176.300 0.157 0.000 1.188 152 D CA -0.290 53.617 54.000 -0.155 0.000 0.879 152 D CB 3.002 43.772 40.800 -0.051 0.000 1.553 152 D HN 0.565 nan 8.370 nan 0.000 0.515 153 L N 3.653 124.984 121.223 0.180 0.000 2.276 153 L HA 0.426 4.766 4.340 -0.001 0.000 0.286 153 L C -1.389 175.618 176.870 0.229 0.000 1.024 153 L CA -0.371 54.668 54.840 0.331 0.000 0.826 153 L CB 0.670 43.011 42.059 0.469 0.000 1.211 153 L HN 0.279 nan 8.230 nan 0.000 0.422 154 L N 6.201 127.567 121.223 0.239 0.000 2.296 154 L HA 0.548 4.888 4.340 -0.001 0.000 0.286 154 L C -0.619 176.402 176.870 0.252 0.000 1.023 154 L CA -0.649 54.300 54.840 0.181 0.000 0.812 154 L CB 1.808 43.943 42.059 0.128 0.000 1.223 154 L HN 0.422 nan 8.230 nan 0.000 0.421 155 I N 3.174 123.872 120.570 0.214 0.000 2.382 155 I HA 0.255 4.425 4.170 -0.001 0.000 0.285 155 I C -0.729 175.447 176.117 0.099 0.000 1.007 155 I CA -0.523 60.925 61.300 0.246 0.000 1.142 155 I CB 1.094 39.314 38.000 0.366 0.000 1.289 155 I HN 0.421 nan 8.210 nan 0.000 0.453 156 Y N 4.662 124.976 120.300 0.024 0.000 2.365 156 Y HA 0.366 4.915 4.550 -0.001 0.000 0.340 156 Y C 1.318 177.151 175.900 -0.112 0.000 1.016 156 Y CA -0.383 57.698 58.100 -0.032 0.000 1.196 156 Y CB 1.095 39.560 38.460 0.008 0.000 1.167 156 Y HN 0.586 nan 8.280 nan 0.000 0.509 157 T N -1.218 113.271 114.554 -0.107 0.000 2.927 157 T HA 0.410 4.759 4.350 -0.001 0.000 0.286 157 T C -0.511 174.093 174.700 -0.159 0.000 1.040 157 T CA -1.260 60.687 62.100 -0.255 0.000 1.010 157 T CB 1.273 69.758 68.868 -0.639 0.000 1.177 157 T HN 0.256 nan 8.240 nan 0.000 0.546 158 D N 0.988 121.283 120.400 -0.175 0.000 2.443 158 D HA 0.145 4.785 4.640 -0.001 0.000 0.239 158 D C 1.223 177.453 176.300 -0.117 0.000 1.136 158 D CA -0.086 53.849 54.000 -0.109 0.000 0.879 158 D CB 0.897 41.637 40.800 -0.100 0.000 1.195 158 D HN 0.554 nan 8.370 nan 0.000 0.443 159 K N 1.106 121.465 120.400 -0.067 0.000 2.211 159 K HA -0.146 4.174 4.320 -0.001 0.000 0.204 159 K C 0.563 177.125 176.600 -0.064 0.000 1.047 159 K CA 0.906 57.159 56.287 -0.058 0.000 0.935 159 K CB 0.179 32.663 32.500 -0.026 0.000 0.728 159 K HN 0.369 nan 8.250 nan 0.000 0.452 160 D N 0.487 120.849 120.400 -0.064 0.000 2.349 160 D HA 0.005 4.644 4.640 -0.001 0.000 0.215 160 D C 0.295 176.555 176.300 -0.067 0.000 1.016 160 D CA 0.044 54.013 54.000 -0.053 0.000 0.870 160 D CB 0.058 40.836 40.800 -0.037 0.000 0.917 160 D HN -0.013 nan 8.370 nan 0.000 0.524 161 L N 1.216 122.372 121.223 -0.113 0.000 2.506 161 L HA -0.043 4.296 4.340 -0.001 0.000 0.281 161 L C -0.043 176.773 176.870 -0.090 0.000 1.228 161 L CA 0.211 54.969 54.840 -0.138 0.000 0.850 161 L CB 0.901 42.780 42.059 -0.300 0.000 1.110 161 L HN -0.255 nan 8.230 nan 0.000 0.496 162 V N 5.407 125.299 119.914 -0.038 0.000 2.455 162 V HA 0.128 4.247 4.120 -0.001 0.000 0.273 162 V C 0.019 176.129 176.094 0.027 0.000 1.045 162 V CA -0.760 61.542 62.300 0.004 0.000 0.976 162 V CB 1.162 33.002 31.823 0.027 0.000 0.993 162 V HN 0.459 nan 8.190 nan 0.000 0.475 163 V N 8.769 128.702 119.914 0.032 0.000 2.446 163 V HA 0.135 4.254 4.120 -0.001 0.000 0.276 163 V C -1.613 174.554 176.094 0.121 0.000 1.030 163 V CA -1.033 61.315 62.300 0.080 0.000 1.033 163 V CB 0.248 32.125 31.823 0.090 0.000 0.993 163 V HN 0.805 nan 8.190 nan 0.000 0.477 164 P HA 0.254 nan 4.420 nan 0.000 0.272 164 P C -0.245 177.194 177.300 0.231 0.000 1.240 164 P CA -0.652 62.523 63.100 0.126 0.000 0.791 164 P CB 0.561 32.261 31.700 0.001 0.000 0.978 165 E N 0.751 121.059 120.200 0.180 0.000 2.442 165 E HA 0.018 4.368 4.350 -0.001 0.000 0.262 165 E C 0.404 177.147 176.600 0.239 0.000 1.004 165 E CA 0.622 57.123 56.400 0.168 0.000 0.928 165 E CB 0.005 29.767 29.700 0.103 0.000 0.937 165 E HN 0.318 nan 8.360 nan 0.000 0.446 166 K N -0.570 119.925 120.400 0.158 0.000 3.609 166 K HA -0.189 4.131 4.320 -0.001 0.000 0.277 166 K C -0.705 175.901 176.600 0.010 0.000 1.196 166 K CA 1.049 57.377 56.287 0.069 0.000 1.022 166 K CB -1.044 31.469 32.500 0.021 0.000 1.292 166 K HN 0.503 nan 8.250 nan 0.000 0.484 167 W N 2.023 123.350 121.300 0.044 0.000 2.509 167 W HA 0.409 5.069 4.660 -0.001 0.000 0.351 167 W C 0.182 176.731 176.519 0.051 0.000 1.107 167 W CA -0.342 57.042 57.345 0.066 0.000 1.264 167 W CB 0.924 30.458 29.460 0.123 0.000 1.312 167 W HN 0.077 nan 8.180 nan 0.000 0.608 168 E N -0.021 120.341 120.200 0.269 0.000 2.390 168 E HA 0.343 4.693 4.350 -0.001 0.000 0.277 168 E C -1.259 175.412 176.600 0.118 0.000 0.939 168 E CA -0.991 55.497 56.400 0.147 0.000 0.769 168 E CB 1.681 31.421 29.700 0.067 0.000 1.251 168 E HN 0.389 nan 8.360 nan 0.000 0.450 169 E N 1.243 121.479 120.200 0.060 0.000 2.290 169 E HA 0.173 4.522 4.350 -0.001 0.000 0.277 169 E C -0.454 176.135 176.600 -0.019 0.000 1.035 169 E CA -0.021 56.384 56.400 0.008 0.000 0.873 169 E CB 1.258 30.953 29.700 -0.009 0.000 1.029 169 E HN 0.529 nan 8.360 nan 0.000 0.419 170 S N 2.044 117.709 115.700 -0.057 0.000 2.689 170 S HA 0.667 5.136 4.470 -0.001 0.000 0.306 170 S C 0.365 174.894 174.600 -0.118 0.000 1.104 170 S CA -0.557 57.599 58.200 -0.075 0.000 0.973 170 S CB 1.722 64.881 63.200 -0.068 0.000 1.121 170 S HN 0.458 nan 8.310 nan 0.000 0.523 171 G N 0.542 109.273 108.800 -0.114 0.000 2.634 171 G HA2 0.468 4.428 3.960 -0.001 0.000 0.255 171 G HA3 0.468 4.428 3.960 -0.001 0.000 0.255 171 G C -1.833 172.929 174.900 -0.230 0.000 1.205 171 G CA -1.313 43.691 45.100 -0.159 0.000 0.884 171 G HN 0.637 nan 8.290 nan 0.000 0.549 172 P HA 0.046 nan 4.420 nan 0.000 0.240 172 P C 0.022 177.121 177.300 -0.335 0.000 1.190 172 P CA 0.014 62.860 63.100 -0.422 0.000 0.781 172 P CB 0.380 31.568 31.700 -0.854 0.000 0.931 173 Q N -0.991 118.624 119.800 -0.308 0.000 2.459 173 Q HA -0.165 4.174 4.340 -0.001 0.000 0.322 173 Q C -0.725 175.272 176.000 -0.005 0.000 1.427 173 Q CA 0.576 56.320 55.803 -0.100 0.000 0.861 173 Q CB -2.558 26.179 28.738 -0.002 0.000 1.137 173 Q HN 0.271 nan 8.270 nan 0.000 0.394 174 F N 0.431 120.424 119.950 0.070 0.000 2.572 174 F HA 0.187 4.714 4.527 -0.001 0.000 0.370 174 F C 1.386 177.213 175.800 0.046 0.000 1.103 174 F CA -0.230 57.805 58.000 0.058 0.000 1.286 174 F CB 0.295 39.320 39.000 0.042 0.000 1.105 174 F HN 0.287 nan 8.300 nan 0.000 0.583 175 I N 2.238 122.960 120.570 0.254 0.000 2.676 175 I HA 0.558 4.728 4.170 -0.001 0.000 0.309 175 I C -0.054 176.111 176.117 0.081 0.000 0.990 175 I CA -0.181 61.200 61.300 0.134 0.000 1.168 175 I CB 1.647 39.703 38.000 0.093 0.000 1.343 175 I HN 0.767 nan 8.210 nan 0.000 0.482 176 T N 1.170 115.745 114.554 0.036 0.000 2.865 176 T HA 0.358 4.707 4.350 -0.001 0.000 0.294 176 T C -0.048 174.636 174.700 -0.027 0.000 1.119 176 T CA -0.669 61.427 62.100 -0.007 0.000 1.007 176 T CB 1.329 70.191 68.868 -0.010 0.000 1.225 176 T HN 0.727 nan 8.240 nan 0.000 0.515 177 N N 0.259 118.931 118.700 -0.048 0.000 2.727 177 N HA -0.184 4.555 4.740 -0.001 0.000 0.249 177 N C -0.217 175.228 175.510 -0.107 0.000 1.048 177 N CA 1.000 54.012 53.050 -0.064 0.000 0.714 177 N CB -1.328 37.136 38.487 -0.039 0.000 0.959 177 N HN 1.115 nan 8.380 nan 0.000 0.544 178 S N -1.375 114.245 115.700 -0.134 0.000 2.638 178 S HA 0.762 5.231 4.470 -0.001 0.000 0.298 178 S C -0.219 174.195 174.600 -0.311 0.000 1.111 178 S CA -0.760 57.301 58.200 -0.231 0.000 1.027 178 S CB 2.548 65.647 63.200 -0.168 0.000 1.064 178 S HN 0.158 nan 8.310 nan 0.000 0.525 179 E N 0.696 120.556 120.200 -0.567 0.000 2.320 179 E HA 0.513 4.862 4.350 -0.001 0.000 0.264 179 E C -0.857 175.485 176.600 -0.431 0.000 0.923 179 E CA -0.668 55.421 56.400 -0.517 0.000 0.796 179 E CB 1.842 31.164 29.700 -0.630 0.000 1.262 179 E HN 0.811 nan 8.360 nan 0.000 0.428 180 E N 0.202 120.299 120.200 -0.172 0.000 2.288 180 E HA 0.527 4.876 4.350 -0.001 0.000 0.268 180 E C -1.039 175.582 176.600 0.036 0.000 0.885 180 E CA -0.896 55.472 56.400 -0.053 0.000 0.767 180 E CB 2.564 32.219 29.700 -0.075 0.000 1.220 180 E HN 0.020 nan 8.360 nan 0.000 0.427 181 V N 2.482 122.412 119.914 0.026 0.000 2.407 181 V HA 0.349 4.468 4.120 -0.001 0.000 0.291 181 V C -0.341 175.725 176.094 -0.046 0.000 1.018 181 V CA -0.802 61.492 62.300 -0.010 0.000 0.842 181 V CB 1.324 33.126 31.823 -0.036 0.000 0.996 181 V HN 0.509 nan 8.190 nan 0.000 0.426 182 R N 4.483 124.963 120.500 -0.034 0.000 2.297 182 R HA 0.665 5.005 4.340 -0.001 0.000 0.308 182 R C -1.073 175.229 176.300 0.003 0.000 1.029 182 R CA -0.154 55.933 56.100 -0.023 0.000 0.929 182 R CB 0.780 31.067 30.300 -0.022 0.000 1.046 182 R HN 0.548 nan 8.270 nan 0.000 0.461 183 L N 2.330 123.574 121.223 0.036 0.000 2.376 183 L HA 0.556 4.896 4.340 -0.001 0.000 0.267 183 L C 0.753 177.672 176.870 0.081 0.000 1.035 183 L CA -0.699 54.191 54.840 0.084 0.000 0.800 183 L CB 0.559 42.715 42.059 0.162 0.000 1.290 183 L HN 0.576 nan 8.230 nan 0.000 0.462 184 R N 0.075 120.632 120.500 0.095 0.000 2.643 184 R HA 0.293 4.633 4.340 -0.001 0.000 0.270 184 R C -0.320 176.043 176.300 0.105 0.000 1.061 184 R CA -0.040 56.109 56.100 0.081 0.000 1.107 184 R CB 0.700 31.046 30.300 0.076 0.000 0.999 184 R HN 0.862 nan 8.270 nan 0.000 0.460 185 S N 2.893 118.633 115.700 0.067 0.000 2.713 185 S HA 0.647 5.117 4.470 -0.001 0.000 0.283 185 S C -0.457 174.189 174.600 0.076 0.000 1.161 185 S CA -0.828 57.394 58.200 0.036 0.000 0.999 185 S CB 1.186 64.372 63.200 -0.023 0.000 1.039 185 S HN 0.529 nan 8.310 nan 0.000 0.548 186 F N -1.757 118.120 119.950 -0.121 0.000 2.626 186 F HA 0.854 5.380 4.527 -0.001 0.000 0.311 186 F C -0.655 175.073 175.800 -0.119 0.000 1.088 186 F CA -0.671 57.240 58.000 -0.149 0.000 0.949 186 F CB 1.592 40.442 39.000 -0.250 0.000 1.322 186 F HN 0.735 nan 8.300 nan 0.000 0.461 187 T N -0.216 114.347 114.554 0.014 0.000 2.900 187 T HA 0.451 4.800 4.350 -0.001 0.000 0.303 187 T C 0.149 174.904 174.700 0.092 0.000 1.142 187 T CA 0.118 62.184 62.100 -0.056 0.000 1.007 187 T CB 1.617 70.456 68.868 -0.049 0.000 1.156 187 T HN 1.060 nan 8.240 nan 0.000 0.490 188 T N -0.868 113.734 114.554 0.080 0.000 3.054 188 T HA 0.218 4.568 4.350 -0.001 0.000 0.255 188 T C 1.331 176.068 174.700 0.062 0.000 1.035 188 T CA 1.120 63.286 62.100 0.111 0.000 0.941 188 T CB -0.400 68.566 68.868 0.163 0.000 1.026 188 T HN 1.467 nan 8.240 nan 0.000 0.533 189 T N -0.296 114.273 114.554 0.025 0.000 7.990 189 T HA -0.237 4.113 4.350 -0.001 0.000 0.305 189 T C 0.985 175.666 174.700 -0.032 0.000 2.080 189 T CA 0.900 62.998 62.100 -0.002 0.000 3.423 189 T CB -2.375 66.496 68.868 0.005 0.000 1.630 189 T HN 0.508 nan 8.240 nan 0.000 0.911 190 I N 0.331 120.881 120.570 -0.034 0.000 2.927 190 I HA 0.310 4.480 4.170 -0.001 0.000 0.268 190 I C 1.091 177.016 176.117 -0.320 0.000 1.153 190 I CA 0.212 61.423 61.300 -0.147 0.000 1.459 190 I CB 0.114 38.054 38.000 -0.100 0.000 1.149 190 I HN 0.381 nan 8.210 nan 0.000 0.443 191 H N 0.120 119.178 119.070 -0.020 0.000 2.690 191 H HA 0.468 5.023 4.556 -0.001 0.000 0.368 191 H C -0.773 174.472 175.328 -0.139 0.000 1.150 191 H CA -0.752 55.266 56.048 -0.051 0.000 1.174 191 H CB 1.998 31.747 29.762 -0.023 0.000 1.684 191 H HN -0.179 nan 8.280 nan 0.000 0.538 192 K N 2.201 122.577 120.400 -0.040 0.000 2.426 192 K HA 0.519 4.839 4.320 -0.001 0.000 0.254 192 K C -1.617 174.833 176.600 -0.250 0.000 0.936 192 K CA -0.677 55.497 56.287 -0.188 0.000 0.801 192 K CB 1.418 33.852 32.500 -0.111 0.000 1.139 192 K HN 0.345 nan 8.250 nan 0.000 0.424 193 V N 4.763 124.334 119.914 -0.571 0.000 2.357 193 V HA 0.295 4.415 4.120 -0.001 0.000 0.284 193 V C -0.382 175.585 176.094 -0.210 0.000 1.018 193 V CA -0.981 61.060 62.300 -0.432 0.000 0.841 193 V CB 1.336 32.649 31.823 -0.849 0.000 0.991 193 V HN 0.780 nan 8.190 nan 0.000 0.437 194 N N 2.712 121.423 118.700 0.018 0.000 2.473 194 N HA 0.543 5.283 4.740 -0.001 0.000 0.291 194 N C -0.648 174.969 175.510 0.179 0.000 1.083 194 N CA -0.295 52.792 53.050 0.063 0.000 0.951 194 N CB 2.056 40.565 38.487 0.037 0.000 1.164 194 N HN 0.577 nan 8.380 nan 0.000 0.480 195 S N 1.220 117.009 115.700 0.148 0.000 2.538 195 S HA 0.730 5.199 4.470 -0.001 0.000 0.288 195 S C -0.402 174.179 174.600 -0.032 0.000 1.108 195 S CA -0.728 57.526 58.200 0.091 0.000 0.971 195 S CB 1.510 64.929 63.200 0.366 0.000 1.041 195 S HN 0.661 nan 8.310 nan 0.000 0.483 196 M N 1.111 120.599 119.600 -0.187 0.000 2.732 196 M HA 0.810 5.289 4.480 -0.001 0.000 0.272 196 M C -2.022 174.121 176.300 -0.263 0.000 1.203 196 M CA -0.882 54.328 55.300 -0.151 0.000 0.841 196 M CB 1.543 34.081 32.600 -0.104 0.000 1.685 196 M HN 0.322 nan 8.290 nan 0.000 0.492 197 V N 1.393 121.121 119.914 -0.309 0.000 2.577 197 V HA 0.969 5.088 4.120 -0.001 0.000 0.303 197 V C -1.195 174.750 176.094 -0.248 0.000 1.042 197 V CA -0.220 61.771 62.300 -0.516 0.000 0.872 197 V CB 1.656 32.730 31.823 -1.248 0.000 0.998 197 V HN 1.338 nan 8.190 nan 0.000 0.423 198 A N 7.037 129.740 122.820 -0.195 0.000 2.260 198 A HA 0.817 5.137 4.320 -0.001 0.000 0.314 198 A C -0.973 176.581 177.584 -0.049 0.000 1.257 198 A CA -0.414 51.558 52.037 -0.107 0.000 0.871 198 A CB 0.369 19.319 19.000 -0.084 0.000 1.166 198 A HN 1.426 nan 8.150 nan 0.000 0.522 199 Y N 0.538 120.758 120.300 -0.133 0.000 2.446 199 Y HA 0.690 5.240 4.550 -0.001 0.000 0.345 199 Y C -0.187 175.690 175.900 -0.039 0.000 0.984 199 Y CA -1.263 56.784 58.100 -0.089 0.000 1.058 199 Y CB 1.375 39.776 38.460 -0.099 0.000 1.220 199 Y HN 0.590 nan 8.280 nan 0.000 0.455 200 K N 4.054 124.479 120.400 0.041 0.000 2.276 200 K HA 0.316 4.636 4.320 -0.001 0.000 0.283 200 K C -0.717 175.909 176.600 0.042 0.000 1.044 200 K CA -0.579 55.702 56.287 -0.011 0.000 0.944 200 K CB 0.511 33.032 32.500 0.035 0.000 1.012 200 K HN 0.734 nan 8.250 nan 0.000 0.472 201 I N 6.819 127.372 120.570 -0.029 0.000 2.416 201 I HA 0.161 4.331 4.170 -0.001 0.000 0.288 201 I C -1.805 174.338 176.117 0.045 0.000 1.051 201 I CA -2.467 58.852 61.300 0.031 0.000 1.375 201 I CB 0.296 38.286 38.000 -0.017 0.000 1.407 201 I HN 0.584 nan 8.210 nan 0.000 0.516 202 P HA 0.240 nan 4.420 nan 0.000 0.274 202 P C -0.320 177.001 177.300 0.035 0.000 1.260 202 P CA -0.390 62.741 63.100 0.051 0.000 0.793 202 P CB 0.706 32.441 31.700 0.058 0.000 1.048 203 V N 1.004 120.935 119.914 0.029 0.000 2.834 203 V HA 0.224 4.343 4.120 -0.001 0.000 0.313 203 V C 0.587 176.693 176.094 0.021 0.000 1.060 203 V CA -0.547 61.766 62.300 0.021 0.000 0.989 203 V CB 1.096 32.930 31.823 0.018 0.000 1.041 203 V HN 0.427 nan 8.190 nan 0.000 0.459 204 N N 3.404 122.114 118.700 0.017 0.000 2.968 204 N HA 0.188 4.928 4.740 -0.001 0.000 0.271 204 N C -0.641 174.877 175.510 0.013 0.000 1.174 204 N CA -0.216 52.844 53.050 0.016 0.000 1.096 204 N CB -0.020 38.475 38.487 0.014 0.000 1.403 204 N HN 0.853 nan 8.380 nan 0.000 0.522 205 D N 0.000 120.409 120.400 0.014 0.000 6.856 205 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 205 D CA 0.000 54.007 54.000 0.012 0.000 0.868 205 D CB 0.000 40.808 40.800 0.013 0.000 0.688 205 D HN 0.000 nan 8.370 nan 0.000 0.683