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 1ft9_1_B DATA FIRST_RESID 2 DATA SEQUENCE PPRFNIANVL LSPDGETFFR GFRSKIHAKG SLVCTGEGDE NGVFVVVDGR DATA SEQUENCE LRVYLVGEER EISLFYLTSG DMFCMHSGCL VEATERTEVR FADIRTFEQK DATA SEQUENCE LQTCPSMAWG LIAILGRALT SCMRTIEDLM FHDIKQRIAG FFIDHANTTG DATA SEQUENCE XXXXXXVIVS VDFTVEEIAN LIGSSRQTTS TALNSLIKEG YISRQGRGHY DATA SEQUENCE TIPNLVRLKA AA 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.379 177.300 0.132 0.000 1.155 2 P CA 0.000 63.179 63.100 0.131 0.000 0.800 2 P CB 0.000 31.766 31.700 0.110 0.000 0.726 3 P HA 0.610 nan 4.420 nan 0.000 0.277 3 P C -0.680 176.705 177.300 0.142 0.000 1.271 3 P CA -0.755 62.413 63.100 0.113 0.000 0.795 3 P CB 0.572 32.306 31.700 0.057 0.000 1.101 4 R N -0.230 120.332 120.500 0.102 0.000 2.615 4 R HA 0.528 4.868 4.340 -0.000 0.000 0.270 4 R C -0.538 175.882 176.300 0.200 0.000 1.081 4 R CA -0.024 56.149 56.100 0.121 0.000 1.154 4 R CB -0.139 30.197 30.300 0.060 0.000 1.063 4 R HN 0.426 nan 8.270 nan 0.000 0.519 5 F N 0.795 120.773 119.950 0.047 0.000 2.507 5 F HA 0.377 4.904 4.527 -0.000 0.000 0.325 5 F C -0.609 175.211 175.800 0.033 0.000 1.116 5 F CA -1.161 56.871 58.000 0.054 0.000 0.930 5 F CB 1.600 40.664 39.000 0.108 0.000 1.146 5 F HN 0.520 nan 8.300 nan 0.000 0.447 6 N N 7.209 125.423 118.700 -0.809 0.000 2.621 6 N HA 0.217 4.957 4.740 -0.000 0.000 0.237 6 N C 1.071 175.967 175.510 -1.023 0.000 0.997 6 N CA -0.283 52.371 53.050 -0.659 0.000 0.918 6 N CB 0.791 39.073 38.487 -0.341 0.000 1.122 6 N HN 0.931 nan 8.380 nan 0.000 0.510 7 I N 3.516 123.581 120.570 -0.842 0.000 2.423 7 I HA -0.236 3.934 4.170 -0.000 0.000 0.254 7 I C 2.059 178.058 176.117 -0.197 0.000 1.151 7 I CA 1.126 62.150 61.300 -0.461 0.000 1.421 7 I CB 0.090 38.101 38.000 0.018 0.000 1.079 7 I HN 0.653 nan 8.210 nan 0.000 0.431 8 A N 0.593 123.308 122.820 -0.176 0.000 1.972 8 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 8 A C 1.879 179.413 177.584 -0.083 0.000 1.169 8 A CA 2.198 54.183 52.037 -0.086 0.000 0.635 8 A CB -0.904 18.050 19.000 -0.077 0.000 0.810 8 A HN 0.539 nan 8.150 nan 0.000 0.446 9 N N -0.312 118.299 118.700 -0.149 0.000 2.094 9 N HA -0.136 4.604 4.740 -0.000 0.000 0.191 9 N C 1.469 176.960 175.510 -0.031 0.000 1.023 9 N CA 1.757 54.747 53.050 -0.100 0.000 0.857 9 N CB -0.239 38.162 38.487 -0.142 0.000 1.013 9 N HN 0.283 nan 8.380 nan 0.000 0.426 10 V N 0.511 120.422 119.914 -0.004 0.000 2.346 10 V HA -0.065 4.055 4.120 -0.000 0.000 0.244 10 V C 2.049 178.180 176.094 0.061 0.000 1.037 10 V CA 1.050 63.390 62.300 0.066 0.000 1.029 10 V CB -0.525 31.383 31.823 0.142 0.000 0.663 10 V HN 0.280 nan 8.190 nan 0.000 0.454 11 L N -0.433 120.829 121.223 0.066 0.000 2.187 11 L HA -0.181 4.159 4.340 -0.000 0.000 0.213 11 L C 2.197 179.107 176.870 0.066 0.000 1.100 11 L CA 1.433 56.329 54.840 0.093 0.000 0.765 11 L CB -0.471 41.656 42.059 0.112 0.000 0.904 11 L HN 0.324 nan 8.230 nan 0.000 0.437 12 L N -0.838 120.407 121.223 0.037 0.000 2.509 12 L HA 0.043 4.383 4.340 -0.000 0.000 0.222 12 L C 1.343 178.230 176.870 0.028 0.000 1.123 12 L CA -0.229 54.627 54.840 0.027 0.000 0.856 12 L CB -0.077 41.987 42.059 0.008 0.000 0.985 12 L HN 0.237 nan 8.230 nan 0.000 0.456 13 S N -1.179 114.541 115.700 0.034 0.000 2.565 13 S HA 0.259 4.729 4.470 -0.000 0.000 0.274 13 S C -1.753 172.873 174.600 0.042 0.000 1.309 13 S CA -1.246 56.973 58.200 0.033 0.000 1.043 13 S CB 1.334 64.555 63.200 0.035 0.000 0.939 13 S HN -0.156 nan 8.310 nan 0.000 0.504 14 P HA -0.179 nan 4.420 nan 0.000 0.218 14 P C 0.814 178.141 177.300 0.045 0.000 1.154 14 P CA 1.489 64.611 63.100 0.036 0.000 0.872 14 P CB 0.014 31.730 31.700 0.027 0.000 0.790 15 D N -1.405 119.023 120.400 0.048 0.000 2.144 15 D HA -0.068 4.572 4.640 -0.000 0.000 0.200 15 D C 2.060 178.410 176.300 0.083 0.000 0.978 15 D CA 1.714 55.749 54.000 0.057 0.000 0.833 15 D CB -0.752 40.081 40.800 0.055 0.000 0.961 15 D HN 0.257 nan 8.370 nan 0.000 0.470 16 G N 0.493 109.347 108.800 0.091 0.000 2.887 16 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.211 16 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.211 16 G C 1.276 176.260 174.900 0.140 0.000 1.152 16 G CA -0.070 45.107 45.100 0.128 0.000 0.769 16 G HN 0.219 nan 8.290 nan 0.000 0.541 17 E N 1.207 121.469 120.200 0.103 0.000 2.147 17 E HA -0.242 4.108 4.350 -0.000 0.000 0.199 17 E C 2.251 178.922 176.600 0.118 0.000 1.005 17 E CA 1.827 58.287 56.400 0.100 0.000 0.810 17 E CB -0.073 29.668 29.700 0.070 0.000 0.736 17 E HN 0.470 nan 8.360 nan 0.000 0.460 18 T N -2.531 112.085 114.554 0.103 0.000 3.086 18 T HA 0.009 4.359 4.350 -0.000 0.000 0.250 18 T C 1.391 176.129 174.700 0.063 0.000 1.074 18 T CA -0.052 62.098 62.100 0.083 0.000 0.988 18 T CB -0.403 68.492 68.868 0.045 0.000 0.988 18 T HN 0.238 nan 8.240 nan 0.000 0.530 19 F N 1.870 121.776 119.950 -0.072 0.000 2.106 19 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 19 F C 1.119 176.688 175.800 -0.387 0.000 1.082 19 F CA 1.656 59.508 58.000 -0.247 0.000 1.244 19 F CB -0.368 38.386 39.000 -0.409 0.000 0.997 19 F HN 0.276 nan 8.300 nan 0.000 0.486 20 F N -0.536 119.440 119.950 0.044 0.000 2.727 20 F HA 0.218 4.745 4.527 -0.000 0.000 0.302 20 F C 1.068 176.871 175.800 0.005 0.000 1.097 20 F CA -0.253 57.598 58.000 -0.249 0.000 1.330 20 F CB -0.264 38.553 39.000 -0.305 0.000 1.084 20 F HN -0.375 nan 8.300 nan 0.000 0.578 21 R N 1.151 121.748 120.500 0.163 0.000 2.543 21 R HA 0.168 4.508 4.340 -0.000 0.000 0.348 21 R C 0.905 177.306 176.300 0.169 0.000 0.981 21 R CA 1.247 57.432 56.100 0.143 0.000 1.019 21 R CB -0.605 29.744 30.300 0.082 0.000 0.944 21 R HN 0.553 nan 8.270 nan 0.000 0.425 22 G N 3.748 112.668 108.800 0.201 0.000 2.480 22 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.193 22 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.193 22 G C -0.183 174.820 174.900 0.171 0.000 1.004 22 G CA -0.667 44.525 45.100 0.154 0.000 0.696 22 G HN 0.450 nan 8.290 nan 0.000 0.478 23 F N 3.308 123.262 119.950 0.007 0.000 2.506 23 F HA 0.581 5.109 4.527 0.000 0.000 0.351 23 F C 1.509 177.191 175.800 -0.198 0.000 1.136 23 F CA -0.277 57.683 58.000 -0.067 0.000 1.298 23 F CB 0.546 39.598 39.000 0.087 0.000 1.145 23 F HN -0.028 nan 8.300 nan 0.000 0.593 24 R N 0.641 120.915 120.500 -0.377 0.000 2.574 24 R HA 0.421 4.761 4.340 -0.000 0.000 0.266 24 R C -0.213 175.906 176.300 -0.301 0.000 1.157 24 R CA -0.520 55.312 56.100 -0.447 0.000 1.187 24 R CB 0.949 30.784 30.300 -0.775 0.000 1.179 24 R HN 0.585 nan 8.270 nan 0.000 0.600 25 S N -0.202 115.493 115.700 -0.008 0.000 2.513 25 S HA 0.546 5.016 4.470 -0.000 0.000 0.299 25 S C -1.293 173.529 174.600 0.370 0.000 1.087 25 S CA -0.665 57.646 58.200 0.184 0.000 1.012 25 S CB 1.079 64.344 63.200 0.108 0.000 1.044 25 S HN 0.400 nan 8.310 nan 0.000 0.485 26 K N 3.742 124.348 120.400 0.343 0.000 2.535 26 K HA 0.515 4.834 4.320 -0.000 0.000 0.251 26 K C -1.722 174.909 176.600 0.051 0.000 0.942 26 K CA -0.522 55.862 56.287 0.162 0.000 0.798 26 K CB 0.792 33.309 32.500 0.028 0.000 1.267 26 K HN 0.532 nan 8.250 nan 0.000 0.434 27 I N 4.729 125.273 120.570 -0.044 0.000 2.331 27 I HA 0.244 4.414 4.170 -0.000 0.000 0.292 27 I C -0.352 175.681 176.117 -0.139 0.000 0.998 27 I CA -0.595 60.690 61.300 -0.025 0.000 1.267 27 I CB 0.907 38.901 38.000 -0.011 0.000 1.386 27 I HN 0.677 nan 8.210 nan 0.000 0.476 28 H N 4.009 123.050 119.070 -0.049 0.000 2.541 28 H HA 0.560 5.116 4.556 -0.000 0.000 0.316 28 H C 0.412 175.714 175.328 -0.043 0.000 1.043 28 H CA -0.299 55.710 56.048 -0.065 0.000 1.232 28 H CB 1.436 31.139 29.762 -0.099 0.000 1.406 28 H HN 0.758 nan 8.280 nan 0.000 0.469 29 A N 3.595 126.440 122.820 0.042 0.000 2.406 29 A HA 0.116 4.436 4.320 -0.000 0.000 0.243 29 A C 0.520 178.123 177.584 0.032 0.000 1.082 29 A CA -0.436 51.615 52.037 0.023 0.000 0.786 29 A CB 0.156 19.156 19.000 0.001 0.000 1.029 29 A HN 0.795 nan 8.150 nan 0.000 0.495 30 K N 0.086 120.496 120.400 0.017 0.000 2.440 30 K HA 0.300 4.620 4.320 -0.000 0.000 0.270 30 K C 1.363 177.968 176.600 0.007 0.000 0.980 30 K CA 1.145 57.438 56.287 0.010 0.000 0.953 30 K CB -0.049 32.452 32.500 0.001 0.000 0.925 30 K HN 1.566 nan 8.250 nan 0.000 0.497 31 G N 1.287 110.088 108.800 0.002 0.000 2.302 31 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.263 31 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.263 31 G C 0.213 175.120 174.900 0.011 0.000 0.995 31 G CA 0.703 45.802 45.100 -0.002 0.000 0.622 31 G HN 0.786 nan 8.290 nan 0.000 0.538 32 S N 0.021 115.735 115.700 0.025 0.000 2.552 32 S HA 0.350 4.820 4.470 -0.000 0.000 0.289 32 S C 0.342 174.972 174.600 0.050 0.000 1.304 32 S CA 0.019 58.246 58.200 0.045 0.000 1.063 32 S CB 0.759 64.005 63.200 0.078 0.000 0.848 32 S HN 1.199 nan 8.310 nan 0.000 0.499 33 L N 7.395 128.650 121.223 0.053 0.000 2.282 33 L HA 0.366 4.706 4.340 -0.000 0.000 0.287 33 L C 0.757 177.650 176.870 0.039 0.000 1.075 33 L CA 0.179 55.049 54.840 0.051 0.000 0.839 33 L CB 0.663 42.754 42.059 0.054 0.000 1.219 33 L HN 0.690 nan 8.230 nan 0.000 0.434 34 V N 3.022 122.919 119.914 -0.028 0.000 2.323 34 V HA -0.116 4.004 4.120 -0.000 0.000 0.244 34 V C 0.678 176.743 176.094 -0.048 0.000 1.041 34 V CA 0.955 63.183 62.300 -0.120 0.000 1.025 34 V CB -0.226 31.320 31.823 -0.462 0.000 0.656 34 V HN 0.785 nan 8.190 nan 0.000 0.451 35 C N 0.241 119.527 119.300 -0.022 0.000 2.396 35 C HA 0.601 5.061 4.460 -0.000 0.000 0.321 35 C C 0.500 175.478 174.990 -0.021 0.000 1.233 35 C CA -0.723 58.299 59.018 0.008 0.000 1.440 35 C CB 1.040 28.818 27.740 0.063 0.000 2.110 35 C HN 0.425 nan 8.230 nan 0.000 0.473 36 T N 1.665 116.210 114.554 -0.014 0.000 2.907 36 T HA 0.356 4.706 4.350 -0.000 0.000 0.284 36 T C 1.402 176.078 174.700 -0.041 0.000 1.004 36 T CA 0.056 62.140 62.100 -0.027 0.000 1.063 36 T CB 1.657 70.520 68.868 -0.008 0.000 0.992 36 T HN 0.913 nan 8.240 nan 0.000 0.483 37 G N 0.682 109.444 108.800 -0.063 0.000 2.485 37 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.221 37 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.221 37 G C 0.550 175.435 174.900 -0.026 0.000 1.115 37 G CA 0.628 45.692 45.100 -0.060 0.000 0.751 37 G HN 0.747 nan 8.290 nan 0.000 0.567 38 E N -0.105 120.085 120.200 -0.016 0.000 3.108 38 E HA 0.398 4.748 4.350 -0.000 0.000 0.228 38 E C 1.138 177.738 176.600 0.001 0.000 1.176 38 E CA -0.140 56.257 56.400 -0.004 0.000 0.881 38 E CB 0.419 30.116 29.700 -0.004 0.000 1.354 38 E HN 0.104 nan 8.360 nan 0.000 0.400 39 G N 2.313 111.117 108.800 0.007 0.000 2.545 39 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.212 39 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.212 39 G C 0.520 175.428 174.900 0.014 0.000 1.144 39 G CA 0.813 45.919 45.100 0.011 0.000 0.813 39 G HN 0.644 nan 8.290 nan 0.000 0.531 40 D N -0.430 119.981 120.400 0.019 0.000 2.884 40 D HA -0.196 4.444 4.640 -0.000 0.000 0.186 40 D C 1.071 177.385 176.300 0.023 0.000 1.520 40 D CA 1.810 55.820 54.000 0.017 0.000 1.997 40 D CB -1.017 39.788 40.800 0.009 0.000 1.362 40 D HN 0.692 nan 8.370 nan 0.000 0.474 41 E N 1.401 121.617 120.200 0.025 0.000 2.391 41 E HA 0.445 4.795 4.350 -0.000 0.000 0.255 41 E C -0.115 176.519 176.600 0.057 0.000 1.187 41 E CA -0.289 56.131 56.400 0.032 0.000 0.941 41 E CB 0.809 30.523 29.700 0.024 0.000 1.010 41 E HN 0.281 nan 8.360 nan 0.000 0.458 42 N N -1.249 117.492 118.700 0.069 0.000 2.331 42 N HA 0.606 5.346 4.740 -0.000 0.000 0.280 42 N C -1.468 174.119 175.510 0.128 0.000 1.155 42 N CA 0.125 53.241 53.050 0.109 0.000 0.822 42 N CB 2.385 40.923 38.487 0.085 0.000 1.619 42 N HN 0.780 nan 8.380 nan 0.000 0.476 43 G N -0.317 108.584 108.800 0.170 0.000 2.322 43 G HA2 0.404 4.364 3.960 -0.000 0.000 0.295 43 G HA3 0.404 4.364 3.960 -0.000 0.000 0.295 43 G C -2.065 172.926 174.900 0.152 0.000 1.369 43 G CA -0.446 44.756 45.100 0.169 0.000 0.821 43 G HN 0.457 nan 8.290 nan 0.000 0.536 44 V N 0.455 120.437 119.914 0.113 0.000 2.680 44 V HA 0.849 4.969 4.120 -0.000 0.000 0.309 44 V C -0.507 175.692 176.094 0.174 0.000 1.052 44 V CA -0.574 61.690 62.300 -0.060 0.000 0.908 44 V CB 1.169 32.733 31.823 -0.431 0.000 1.001 44 V HN 1.026 nan 8.190 nan 0.000 0.431 45 F N 2.974 122.993 119.950 0.115 0.000 2.640 45 F HA 0.933 5.460 4.527 -0.000 0.000 0.324 45 F C -0.956 174.934 175.800 0.149 0.000 1.077 45 F CA -1.549 56.591 58.000 0.232 0.000 0.965 45 F CB 1.981 41.128 39.000 0.246 0.000 1.351 45 F HN 0.335 nan 8.300 nan 0.000 0.487 46 V N 2.575 122.703 119.914 0.357 0.000 2.577 46 V HA 0.558 4.678 4.120 -0.000 0.000 0.303 46 V C -1.198 175.000 176.094 0.174 0.000 1.042 46 V CA -0.849 61.522 62.300 0.119 0.000 0.872 46 V CB 1.856 33.527 31.823 -0.253 0.000 0.998 46 V HN 0.859 nan 8.190 nan 0.000 0.423 47 V N 8.055 128.098 119.914 0.215 0.000 2.485 47 V HA 0.065 4.185 4.120 -0.000 0.000 0.287 47 V C 1.216 177.338 176.094 0.045 0.000 1.022 47 V CA 0.673 63.067 62.300 0.156 0.000 1.067 47 V CB 1.096 33.013 31.823 0.157 0.000 0.967 47 V HN 0.826 nan 8.190 nan 0.000 0.479 48 V N 4.315 124.247 119.914 0.030 0.000 2.300 48 V HA 0.035 4.155 4.120 -0.000 0.000 0.241 48 V C 0.553 176.655 176.094 0.013 0.000 1.034 48 V CA 1.762 64.060 62.300 -0.004 0.000 1.021 48 V CB -0.220 31.604 31.823 0.002 0.000 0.662 48 V HN 1.169 nan 8.190 nan 0.000 0.458 49 D N -3.139 117.276 120.400 0.026 0.000 2.599 49 D HA 0.570 5.210 4.640 -0.000 0.000 0.252 49 D C -0.155 176.161 176.300 0.027 0.000 1.232 49 D CA 0.185 54.199 54.000 0.023 0.000 0.819 49 D CB 1.601 42.411 40.800 0.016 0.000 1.401 49 D HN 0.545 nan 8.370 nan 0.000 0.429 50 G N -0.510 108.302 108.800 0.021 0.000 2.384 50 G HA2 0.277 4.237 3.960 -0.000 0.000 0.204 50 G HA3 0.277 4.237 3.960 -0.000 0.000 0.204 50 G C -1.285 173.627 174.900 0.020 0.000 1.237 50 G CA -0.474 44.637 45.100 0.017 0.000 1.060 50 G HN 0.805 nan 8.290 nan 0.000 0.514 51 R N -0.979 119.534 120.500 0.021 0.000 2.561 51 R HA 0.646 4.986 4.340 -0.000 0.000 0.266 51 R C -1.561 174.768 176.300 0.049 0.000 1.091 51 R CA -0.772 55.352 56.100 0.041 0.000 0.927 51 R CB 1.009 31.316 30.300 0.013 0.000 1.240 51 R HN 0.716 nan 8.270 nan 0.000 0.449 52 L N 3.394 124.661 121.223 0.073 0.000 2.381 52 L HA 0.641 4.981 4.340 -0.000 0.000 0.268 52 L C -0.344 176.542 176.870 0.027 0.000 0.997 52 L CA -1.040 53.812 54.840 0.020 0.000 0.818 52 L CB 2.211 44.241 42.059 -0.049 0.000 1.310 52 L HN 0.562 nan 8.230 nan 0.000 0.416 53 R N 1.513 121.994 120.500 -0.031 0.000 2.474 53 R HA 0.713 5.053 4.340 -0.000 0.000 0.295 53 R C -1.613 174.534 176.300 -0.255 0.000 0.980 53 R CA -0.491 55.468 56.100 -0.235 0.000 0.934 53 R CB 1.757 31.992 30.300 -0.109 0.000 1.101 53 R HN 0.436 nan 8.270 nan 0.000 0.469 54 V N 6.317 125.902 119.914 -0.547 0.000 2.350 54 V HA 0.413 4.533 4.120 -0.000 0.000 0.285 54 V C -1.094 174.812 176.094 -0.314 0.000 1.014 54 V CA -0.518 61.451 62.300 -0.552 0.000 0.831 54 V CB 0.686 31.774 31.823 -1.226 0.000 1.000 54 V HN 0.823 nan 8.190 nan 0.000 0.433 55 Y N 3.763 123.884 120.300 -0.299 0.000 2.677 55 Y HA 0.907 5.457 4.550 -0.000 0.000 0.334 55 Y C -1.342 174.494 175.900 -0.106 0.000 1.154 55 Y CA -1.714 56.269 58.100 -0.196 0.000 1.070 55 Y CB 1.765 40.124 38.460 -0.168 0.000 1.294 55 Y HN 0.347 nan 8.280 nan 0.000 0.475 56 L N 2.034 123.222 121.223 -0.059 0.000 2.381 56 L HA 0.754 5.094 4.340 -0.000 0.000 0.268 56 L C -0.804 176.081 176.870 0.024 0.000 0.997 56 L CA -1.343 53.438 54.840 -0.099 0.000 0.818 56 L CB 2.065 44.099 42.059 -0.042 0.000 1.310 56 L HN 0.543 nan 8.230 nan 0.000 0.416 57 V N 0.492 120.404 119.914 -0.004 0.000 2.973 57 V HA 0.891 5.011 4.120 -0.000 0.000 0.314 57 V C 0.402 176.508 176.094 0.020 0.000 1.066 57 V CA -0.348 61.983 62.300 0.052 0.000 1.021 57 V CB 1.665 33.515 31.823 0.045 0.000 1.076 57 V HN 0.945 nan 8.190 nan 0.000 0.462 58 G N 0.898 109.711 108.800 0.022 0.000 1.885 58 G HA2 0.425 4.385 3.960 -0.000 0.000 0.309 58 G HA3 0.425 4.385 3.960 -0.000 0.000 0.309 58 G C -0.638 174.265 174.900 0.005 0.000 1.751 58 G CA -0.547 44.558 45.100 0.008 0.000 0.949 58 G HN 0.557 nan 8.290 nan 0.000 0.564 59 E N 1.456 121.659 120.200 0.005 0.000 2.240 59 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 59 E C 0.196 176.800 176.600 0.006 0.000 1.385 59 E CA 1.450 57.853 56.400 0.005 0.000 0.686 59 E CB -0.813 28.888 29.700 0.001 0.000 1.125 59 E HN 1.058 nan 8.360 nan 0.000 0.359 60 E N -0.275 119.932 120.200 0.010 0.000 2.452 60 E HA -0.270 4.080 4.350 -0.000 0.000 0.155 60 E C 0.310 176.915 176.600 0.009 0.000 1.746 60 E CA 1.469 57.876 56.400 0.012 0.000 0.636 60 E CB -0.429 29.277 29.700 0.010 0.000 1.069 60 E HN 0.497 nan 8.360 nan 0.000 0.335 61 R N 1.153 121.661 120.500 0.014 0.000 3.791 61 R HA 0.077 4.417 4.340 -0.000 0.000 0.261 61 R C -1.720 174.596 176.300 0.025 0.000 0.979 61 R CA -0.504 55.601 56.100 0.009 0.000 1.020 61 R CB 1.075 31.372 30.300 -0.006 0.000 1.256 61 R HN 0.210 nan 8.270 nan 0.000 0.563 62 E N 2.639 122.854 120.200 0.024 0.000 2.244 62 E HA 0.525 4.875 4.350 -0.000 0.000 0.266 62 E C -1.046 175.576 176.600 0.037 0.000 0.914 62 E CA -1.120 55.318 56.400 0.064 0.000 0.794 62 E CB 2.450 32.181 29.700 0.052 0.000 1.210 62 E HN 0.357 nan 8.360 nan 0.000 0.414 63 I N 0.736 121.348 120.570 0.071 0.000 2.478 63 I HA 0.209 4.379 4.170 -0.000 0.000 0.287 63 I C -1.137 175.011 176.117 0.051 0.000 1.042 63 I CA -0.267 61.055 61.300 0.037 0.000 1.067 63 I CB 1.829 39.842 38.000 0.021 0.000 1.233 63 I HN 0.286 nan 8.210 nan 0.000 0.431 64 S N 7.253 122.956 115.700 0.005 0.000 2.499 64 S HA 0.433 4.903 4.470 -0.000 0.000 0.275 64 S C 1.117 175.678 174.600 -0.065 0.000 1.257 64 S CA -0.528 57.635 58.200 -0.062 0.000 1.050 64 S CB 0.945 64.095 63.200 -0.084 0.000 0.937 64 S HN 0.640 nan 8.310 nan 0.000 0.490 65 L N 2.194 123.335 121.223 -0.136 0.000 2.185 65 L HA 0.376 4.716 4.340 -0.000 0.000 0.198 65 L C 0.107 177.032 176.870 0.092 0.000 1.079 65 L CA 0.634 55.472 54.840 -0.002 0.000 0.780 65 L CB -0.033 42.052 42.059 0.043 0.000 0.955 65 L HN 0.757 nan 8.230 nan 0.000 0.462 66 F N -3.578 116.213 119.950 -0.265 0.000 2.858 66 F HA 0.558 5.085 4.527 -0.000 0.000 0.319 66 F C -1.552 173.965 175.800 -0.471 0.000 1.166 66 F CA -1.887 55.973 58.000 -0.233 0.000 0.899 66 F CB 0.727 39.672 39.000 -0.090 0.000 1.332 66 F HN -0.270 nan 8.300 nan 0.000 0.461 67 Y N 1.361 121.720 120.300 0.098 0.000 2.562 67 Y HA 0.742 5.292 4.550 -0.000 0.000 0.343 67 Y C -0.761 175.188 175.900 0.082 0.000 1.025 67 Y CA -1.301 56.783 58.100 -0.028 0.000 1.082 67 Y CB 1.661 40.116 38.460 -0.009 0.000 1.264 67 Y HN 0.399 nan 8.280 nan 0.000 0.478 68 L N 2.227 123.536 121.223 0.142 0.000 2.329 68 L HA 0.664 5.004 4.340 -0.000 0.000 0.279 68 L C 0.161 177.110 176.870 0.131 0.000 1.014 68 L CA -0.538 54.383 54.840 0.134 0.000 0.814 68 L CB 1.130 43.239 42.059 0.083 0.000 1.257 68 L HN 0.904 nan 8.230 nan 0.000 0.424 69 T N -1.807 112.818 114.554 0.119 0.000 2.804 69 T HA 0.391 4.741 4.350 -0.000 0.000 0.290 69 T C 0.105 174.851 174.700 0.077 0.000 1.099 69 T CA -0.754 61.397 62.100 0.084 0.000 1.011 69 T CB 1.390 70.297 68.868 0.065 0.000 1.291 69 T HN 0.396 nan 8.240 nan 0.000 0.523 70 S N -0.250 115.481 115.700 0.052 0.000 2.810 70 S HA 0.322 4.792 4.470 -0.000 0.000 0.329 70 S C 1.710 176.338 174.600 0.045 0.000 1.231 70 S CA 1.623 59.847 58.200 0.040 0.000 1.042 70 S CB -1.170 62.043 63.200 0.021 0.000 0.756 70 S HN 2.310 nan 8.310 nan 0.000 0.504 71 G N 4.252 113.077 108.800 0.043 0.000 2.241 71 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.244 71 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.244 71 G C -0.276 174.697 174.900 0.122 0.000 0.998 71 G CA 0.154 45.293 45.100 0.065 0.000 0.621 71 G HN 0.717 nan 8.290 nan 0.000 0.519 72 D N 1.259 121.732 120.400 0.121 0.000 2.350 72 D HA 0.581 5.221 4.640 -0.000 0.000 0.249 72 D C 0.909 177.284 176.300 0.124 0.000 1.119 72 D CA 0.428 54.513 54.000 0.142 0.000 0.886 72 D CB 0.817 41.701 40.800 0.140 0.000 1.195 72 D HN 0.370 nan 8.370 nan 0.000 0.437 73 M N 1.695 121.362 119.600 0.112 0.000 2.537 73 M HA 0.566 5.046 4.480 -0.000 0.000 0.324 73 M C -0.726 175.557 176.300 -0.028 0.000 1.187 73 M CA -0.761 54.543 55.300 0.006 0.000 0.993 73 M CB 1.812 34.451 32.600 0.064 0.000 1.666 73 M HN 0.290 nan 8.290 nan 0.000 0.461 74 F N 0.570 120.127 119.950 -0.655 0.000 2.817 74 F HA 0.631 5.158 4.527 -0.000 0.000 0.317 74 F C -1.029 174.274 175.800 -0.828 0.000 1.168 74 F CA -1.140 56.450 58.000 -0.683 0.000 0.911 74 F CB 0.960 39.563 39.000 -0.662 0.000 1.337 74 F HN 0.869 nan 8.300 nan 0.000 0.464 75 C N 1.397 120.079 119.300 -1.030 0.000 2.710 75 C HA 0.660 5.120 4.460 -0.000 0.000 0.367 75 C C 0.297 175.084 174.990 -0.338 0.000 1.315 75 C CA -0.698 57.925 59.018 -0.658 0.000 1.764 75 C CB 1.510 28.722 27.740 -0.880 0.000 2.182 75 C HN 0.748 nan 8.230 nan 0.000 0.491 76 M N 2.139 121.665 119.600 -0.123 0.000 2.475 76 M HA 0.156 4.636 4.480 -0.000 0.000 0.283 76 M C 0.719 177.037 176.300 0.030 0.000 1.165 76 M CA 0.427 55.761 55.300 0.055 0.000 0.976 76 M CB -1.147 31.541 32.600 0.148 0.000 1.428 76 M HN 0.986 nan 8.290 nan 0.000 0.495 77 H N -2.279 116.743 119.070 -0.080 0.000 2.865 77 H HA 0.321 4.877 4.556 -0.000 0.000 0.247 77 H C 1.070 176.344 175.328 -0.090 0.000 1.181 77 H CA 0.497 56.506 56.048 -0.066 0.000 0.975 77 H CB -0.338 29.391 29.762 -0.056 0.000 1.899 77 H HN 0.185 nan 8.280 nan 0.000 0.651 78 S N 0.521 116.056 115.700 -0.275 0.000 2.402 78 S HA 0.068 4.538 4.470 -0.000 0.000 0.229 78 S C 1.990 176.577 174.600 -0.021 0.000 1.021 78 S CA 1.310 59.404 58.200 -0.178 0.000 0.974 78 S CB -0.354 62.748 63.200 -0.163 0.000 0.800 78 S HN 0.775 nan 8.310 nan 0.000 0.484 79 G N -0.000 108.796 108.800 -0.007 0.000 2.254 79 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.225 79 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.225 79 G C 0.231 175.111 174.900 -0.033 0.000 1.003 79 G CA -0.172 44.925 45.100 -0.005 0.000 0.622 79 G HN 0.739 nan 8.290 nan 0.000 0.507 80 C N 1.577 120.866 119.300 -0.018 0.000 2.595 80 C HA 0.731 5.191 4.460 -0.000 0.000 0.384 80 C C 0.828 175.716 174.990 -0.171 0.000 1.289 80 C CA -0.764 58.198 59.018 -0.093 0.000 2.372 80 C CB 0.416 28.143 27.740 -0.022 0.000 2.593 80 C HN 0.445 nan 8.230 nan 0.000 0.639 81 L N 2.090 123.051 121.223 -0.438 0.000 2.334 81 L HA 0.569 4.909 4.340 -0.000 0.000 0.277 81 L C 0.005 176.622 176.870 -0.421 0.000 1.075 81 L CA 0.360 54.884 54.840 -0.526 0.000 0.804 81 L CB 0.825 42.287 42.059 -0.996 0.000 1.174 81 L HN 0.456 nan 8.230 nan 0.000 0.438 82 V N 2.170 122.007 119.914 -0.128 0.000 2.409 82 V HA 0.419 4.539 4.120 -0.000 0.000 0.290 82 V C -0.274 175.841 176.094 0.036 0.000 1.017 82 V CA -0.728 61.556 62.300 -0.027 0.000 0.841 82 V CB 1.337 33.163 31.823 0.005 0.000 1.003 82 V HN 0.868 nan 8.190 nan 0.000 0.426 83 E N 4.092 124.366 120.200 0.125 0.000 2.221 83 E HA 0.864 5.214 4.350 -0.000 0.000 0.268 83 E C -0.502 176.093 176.600 -0.009 0.000 0.933 83 E CA -0.976 55.462 56.400 0.064 0.000 0.809 83 E CB 2.375 32.129 29.700 0.090 0.000 1.190 83 E HN 0.638 nan 8.360 nan 0.000 0.406 84 A N 1.477 124.282 122.820 -0.025 0.000 2.289 84 A HA 0.316 4.636 4.320 -0.000 0.000 0.298 84 A C 0.676 178.261 177.584 0.001 0.000 1.208 84 A CA -0.306 51.717 52.037 -0.024 0.000 0.845 84 A CB 0.492 19.481 19.000 -0.018 0.000 1.125 84 A HN 0.761 nan 8.150 nan 0.000 0.517 85 T N -0.682 113.881 114.554 0.014 0.000 3.188 85 T HA 0.404 4.754 4.350 -0.000 0.000 0.250 85 T C 0.062 174.759 174.700 -0.006 0.000 1.077 85 T CA 0.464 62.568 62.100 0.007 0.000 0.967 85 T CB -0.936 67.944 68.868 0.020 0.000 1.006 85 T HN 0.917 nan 8.240 nan 0.000 0.552 86 E N -0.616 119.584 120.200 -0.000 0.000 2.382 86 E HA 0.212 4.562 4.350 -0.000 0.000 0.280 86 E C -1.035 175.571 176.600 0.010 0.000 1.161 86 E CA -1.332 55.068 56.400 -0.001 0.000 0.905 86 E CB 0.272 29.968 29.700 -0.008 0.000 1.268 86 E HN 0.065 nan 8.360 nan 0.000 0.426 87 R N 1.227 121.734 120.500 0.011 0.000 2.513 87 R HA 0.088 4.428 4.340 -0.000 0.000 0.333 87 R C -1.019 175.297 176.300 0.027 0.000 0.925 87 R CA 1.023 57.136 56.100 0.021 0.000 1.072 87 R CB -0.022 30.287 30.300 0.014 0.000 0.914 87 R HN 0.507 nan 8.270 nan 0.000 0.408 88 T N 4.343 118.923 114.554 0.044 0.000 2.841 88 T HA 0.201 4.551 4.350 -0.000 0.000 0.283 88 T C -0.941 173.805 174.700 0.078 0.000 1.000 88 T CA -0.674 61.452 62.100 0.044 0.000 0.977 88 T CB 1.674 70.549 68.868 0.011 0.000 0.979 88 T HN 0.594 nan 8.240 nan 0.000 0.446 89 E N 2.416 122.656 120.200 0.068 0.000 2.158 89 E HA 0.590 4.940 4.350 -0.000 0.000 0.271 89 E C -0.748 175.913 176.600 0.100 0.000 0.911 89 E CA -0.822 55.633 56.400 0.091 0.000 0.767 89 E CB 1.052 30.791 29.700 0.064 0.000 1.120 89 E HN 0.501 nan 8.360 nan 0.000 0.405 90 V N 1.718 121.725 119.914 0.155 0.000 2.960 90 V HA 0.698 4.818 4.120 -0.000 0.000 0.315 90 V C -0.623 175.634 176.094 0.272 0.000 1.087 90 V CA -1.083 61.329 62.300 0.185 0.000 0.982 90 V CB 1.914 33.801 31.823 0.107 0.000 1.039 90 V HN 0.603 nan 8.190 nan 0.000 0.437 91 R N 2.612 123.270 120.500 0.264 0.000 2.393 91 R HA 0.605 4.945 4.340 -0.000 0.000 0.315 91 R C -1.192 175.440 176.300 0.554 0.000 0.952 91 R CA -0.084 56.180 56.100 0.272 0.000 0.842 91 R CB 1.689 31.995 30.300 0.010 0.000 1.163 91 R HN 0.907 nan 8.270 nan 0.000 0.450 92 F N 0.109 120.322 119.950 0.438 0.000 2.598 92 F HA 0.945 5.472 4.527 -0.000 0.000 0.327 92 F C -0.724 175.133 175.800 0.094 0.000 1.057 92 F CA -1.143 57.088 58.000 0.384 0.000 0.957 92 F CB 1.786 40.938 39.000 0.253 0.000 1.278 92 F HN 0.556 nan 8.300 nan 0.000 0.484 93 A N 0.956 123.753 122.820 -0.038 0.000 2.566 93 A HA 0.539 4.859 4.320 -0.000 0.000 0.290 93 A C -1.964 175.575 177.584 -0.075 0.000 1.071 93 A CA -0.726 51.076 52.037 -0.391 0.000 0.658 93 A CB 0.755 18.965 19.000 -1.317 0.000 1.285 93 A HN 0.948 nan 8.150 nan 0.000 0.427 94 D N 0.092 120.449 120.400 -0.071 0.000 2.329 94 D HA 0.424 5.064 4.640 -0.000 0.000 0.246 94 D C 1.163 177.497 176.300 0.056 0.000 1.111 94 D CA -0.671 53.345 54.000 0.027 0.000 0.941 94 D CB 0.415 41.228 40.800 0.021 0.000 1.169 94 D HN 0.231 nan 8.370 nan 0.000 0.441 95 I N 0.197 120.829 120.570 0.102 0.000 2.143 95 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 95 I C 2.376 178.571 176.117 0.129 0.000 1.068 95 I CA 1.554 62.948 61.300 0.157 0.000 1.326 95 I CB -0.986 37.078 38.000 0.105 0.000 1.028 95 I HN 0.694 nan 8.210 nan 0.000 0.412 96 R N 0.514 121.047 120.500 0.056 0.000 2.096 96 R HA -0.194 4.146 4.340 -0.000 0.000 0.240 96 R C 2.273 178.582 176.300 0.015 0.000 1.139 96 R CA 2.493 58.606 56.100 0.022 0.000 0.952 96 R CB -0.280 30.020 30.300 -0.001 0.000 0.854 96 R HN 0.341 nan 8.270 nan 0.000 0.436 97 T N 0.786 115.340 114.554 -0.002 0.000 2.746 97 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 97 T C 1.358 176.082 174.700 0.041 0.000 1.039 97 T CA 1.404 63.480 62.100 -0.040 0.000 1.142 97 T CB -0.411 68.361 68.868 -0.161 0.000 0.866 97 T HN 0.237 nan 8.240 nan 0.000 0.444 98 F N 2.044 121.975 119.950 -0.032 0.000 2.102 98 F HA -0.058 4.469 4.527 -0.000 0.000 0.298 98 F C 2.435 178.282 175.800 0.079 0.000 1.105 98 F CA 1.530 59.601 58.000 0.118 0.000 1.239 98 F CB -0.541 38.586 39.000 0.211 0.000 0.991 98 F HN 0.199 nan 8.300 nan 0.000 0.474 99 E N -0.399 119.783 120.200 -0.031 0.000 2.110 99 E HA -0.331 4.019 4.350 -0.000 0.000 0.193 99 E C 2.206 178.725 176.600 -0.136 0.000 0.988 99 E CA 1.350 57.664 56.400 -0.144 0.000 0.804 99 E CB -0.267 29.405 29.700 -0.047 0.000 0.745 99 E HN 0.492 nan 8.360 nan 0.000 0.458 100 Q N 0.907 120.652 119.800 -0.091 0.000 2.050 100 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 100 Q C 1.893 177.816 176.000 -0.130 0.000 0.980 100 Q CA 1.841 57.590 55.803 -0.090 0.000 0.840 100 Q CB -0.003 28.693 28.738 -0.070 0.000 0.898 100 Q HN 0.042 nan 8.270 nan 0.000 0.424 101 K N 0.157 120.436 120.400 -0.202 0.000 2.057 101 K HA -0.077 4.243 4.320 -0.000 0.000 0.207 101 K C 2.154 178.669 176.600 -0.141 0.000 1.049 101 K CA 1.156 57.232 56.287 -0.352 0.000 0.931 101 K CB -0.495 31.473 32.500 -0.887 0.000 0.714 101 K HN 0.334 nan 8.250 nan 0.000 0.440 102 L N 1.381 122.530 121.223 -0.123 0.000 2.131 102 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 102 L C 2.551 179.383 176.870 -0.063 0.000 1.092 102 L CA 0.976 55.776 54.840 -0.066 0.000 0.759 102 L CB -0.327 41.544 42.059 -0.315 0.000 0.903 102 L HN 0.182 nan 8.230 nan 0.000 0.435 103 Q N -0.465 119.285 119.800 -0.084 0.000 2.046 103 Q HA -0.167 4.173 4.340 -0.000 0.000 0.200 103 Q C 2.323 178.305 176.000 -0.031 0.000 0.975 103 Q CA 2.187 57.954 55.803 -0.060 0.000 0.836 103 Q CB -0.763 27.938 28.738 -0.061 0.000 0.896 103 Q HN 0.609 nan 8.270 nan 0.000 0.428 104 T N -3.510 111.028 114.554 -0.027 0.000 3.067 104 T HA 0.037 4.387 4.350 -0.000 0.000 0.261 104 T C 1.243 175.961 174.700 0.031 0.000 1.110 104 T CA 0.206 62.302 62.100 -0.007 0.000 1.113 104 T CB -0.094 68.761 68.868 -0.022 0.000 0.917 104 T HN 0.185 nan 8.240 nan 0.000 0.499 105 C N 2.576 121.917 119.300 0.068 0.000 3.414 105 C HA 0.542 5.002 4.460 -0.000 0.000 0.208 105 C C -1.790 173.249 174.990 0.082 0.000 1.422 105 C CA -1.844 57.245 59.018 0.117 0.000 1.437 105 C CB 0.066 27.957 27.740 0.252 0.000 1.850 105 C HN 0.247 nan 8.230 nan 0.000 0.481 106 P HA -0.196 nan 4.420 nan 0.000 0.218 106 P C 1.839 179.172 177.300 0.054 0.000 1.152 106 P CA 2.318 65.427 63.100 0.016 0.000 0.857 106 P CB 0.114 31.834 31.700 0.032 0.000 0.787 107 S N -1.598 114.171 115.700 0.116 0.000 2.419 107 S HA -0.196 4.274 4.470 -0.000 0.000 0.235 107 S C 1.854 176.552 174.600 0.164 0.000 1.019 107 S CA 1.406 59.735 58.200 0.216 0.000 0.982 107 S CB -1.203 62.097 63.200 0.166 0.000 0.789 107 S HN 0.009 nan 8.310 nan 0.000 0.490 108 M N 2.124 121.705 119.600 -0.032 0.000 2.476 108 M HA 0.363 4.843 4.480 -0.000 0.000 0.262 108 M C 1.962 178.047 176.300 -0.357 0.000 1.079 108 M CA 0.727 55.876 55.300 -0.252 0.000 1.104 108 M CB -0.885 31.287 32.600 -0.713 0.000 1.409 108 M HN 0.410 nan 8.290 nan 0.000 0.467 109 A N -0.887 121.770 122.820 -0.272 0.000 2.019 109 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 109 A C 1.751 179.027 177.584 -0.513 0.000 1.164 109 A CA 1.416 53.231 52.037 -0.370 0.000 0.644 109 A CB -1.406 17.365 19.000 -0.383 0.000 0.805 109 A HN 0.786 nan 8.150 nan 0.000 0.449 110 W N -0.083 120.922 121.300 -0.492 0.000 2.421 110 W HA 0.037 4.697 4.660 0.000 0.000 0.270 110 W C 2.342 178.299 176.519 -0.937 0.000 1.233 110 W CA 0.899 57.903 57.345 -0.568 0.000 1.226 110 W CB -0.376 28.859 29.460 -0.376 0.000 1.121 110 W HN 0.377 nan 8.180 nan 0.000 0.579 111 G N 0.074 108.119 108.800 -1.257 0.000 2.403 111 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 111 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 111 G C 1.397 176.164 174.900 -0.222 0.000 1.154 111 G CA 0.934 45.534 45.100 -0.834 0.000 0.784 111 G HN 0.216 nan 8.290 nan 0.000 0.538 112 L N 0.626 121.736 121.223 -0.188 0.000 2.056 112 L HA 0.184 4.524 4.340 -0.000 0.000 0.207 112 L C 2.582 179.393 176.870 -0.099 0.000 1.078 112 L CA 1.277 56.086 54.840 -0.051 0.000 0.749 112 L CB -0.385 41.672 42.059 -0.003 0.000 0.901 112 L HN 0.215 nan 8.230 nan 0.000 0.433 113 I N -0.217 120.235 120.570 -0.195 0.000 2.286 113 I HA -0.298 3.872 4.170 -0.000 0.000 0.248 113 I C 2.550 178.631 176.117 -0.060 0.000 1.115 113 I CA 1.233 62.428 61.300 -0.175 0.000 1.392 113 I CB -0.528 37.279 38.000 -0.321 0.000 1.065 113 I HN 0.390 nan 8.210 nan 0.000 0.418 114 A N 0.386 123.197 122.820 -0.016 0.000 1.898 114 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 114 A C 2.253 179.844 177.584 0.012 0.000 1.181 114 A CA 1.362 53.432 52.037 0.055 0.000 0.620 114 A CB -0.676 18.421 19.000 0.161 0.000 0.819 114 A HN 0.339 nan 8.150 nan 0.000 0.442 115 I N -0.110 120.469 120.570 0.015 0.000 2.286 115 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 115 I C 2.172 178.257 176.117 -0.053 0.000 1.115 115 I CA 1.091 62.390 61.300 -0.001 0.000 1.392 115 I CB -0.231 37.834 38.000 0.107 0.000 1.065 115 I HN 0.320 nan 8.210 nan 0.000 0.418 116 L N -0.225 120.980 121.223 -0.030 0.000 2.083 116 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 116 L C 2.505 179.335 176.870 -0.067 0.000 1.083 116 L CA 1.426 56.242 54.840 -0.040 0.000 0.752 116 L CB -1.282 40.752 42.059 -0.042 0.000 0.899 116 L HN 0.376 nan 8.230 nan 0.000 0.433 117 G N -0.378 108.385 108.800 -0.060 0.000 2.408 117 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 117 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 117 G C 1.705 176.546 174.900 -0.098 0.000 1.150 117 G CA 0.688 45.755 45.100 -0.054 0.000 0.776 117 G HN 0.234 nan 8.290 nan 0.000 0.542 118 R N 0.645 121.051 120.500 -0.158 0.000 2.075 118 R HA 0.127 4.467 4.340 -0.000 0.000 0.232 118 R C 2.755 178.793 176.300 -0.437 0.000 1.126 118 R CA 1.662 57.603 56.100 -0.265 0.000 0.963 118 R CB -0.455 29.651 30.300 -0.323 0.000 0.858 118 R HN 0.236 nan 8.270 nan 0.000 0.435 119 A N 0.787 123.298 122.820 -0.515 0.000 1.898 119 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 119 A C 2.011 179.525 177.584 -0.116 0.000 1.181 119 A CA 1.286 53.060 52.037 -0.438 0.000 0.620 119 A CB -0.708 18.209 19.000 -0.138 0.000 0.819 119 A HN 0.389 nan 8.150 nan 0.000 0.442 120 L N -0.070 121.103 121.223 -0.083 0.000 1.989 120 L HA -0.141 4.199 4.340 -0.000 0.000 0.211 120 L C 2.390 179.244 176.870 -0.027 0.000 1.071 120 L CA 2.958 57.779 54.840 -0.031 0.000 0.749 120 L CB -1.320 40.722 42.059 -0.029 0.000 0.890 120 L HN 0.355 nan 8.230 nan 0.000 0.431 121 T N -0.664 113.860 114.554 -0.050 0.000 2.684 121 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 121 T C 1.963 176.656 174.700 -0.012 0.000 1.036 121 T CA 1.755 63.836 62.100 -0.031 0.000 1.148 121 T CB -0.393 68.451 68.868 -0.041 0.000 0.863 121 T HN 0.457 nan 8.240 nan 0.000 0.436 122 S N 0.534 116.222 115.700 -0.021 0.000 2.370 122 S HA -0.151 4.319 4.470 -0.000 0.000 0.226 122 S C 2.448 177.089 174.600 0.068 0.000 1.033 122 S CA 1.208 59.438 58.200 0.052 0.000 1.011 122 S CB -0.679 62.607 63.200 0.144 0.000 0.852 122 S HN 0.599 nan 8.310 nan 0.000 0.457 123 C N 1.298 120.636 119.300 0.063 0.000 2.440 123 C HA 0.060 4.520 4.460 -0.000 0.000 0.278 123 C C 2.626 177.639 174.990 0.038 0.000 1.295 123 C CA 0.550 59.603 59.018 0.059 0.000 1.738 123 C CB -1.208 26.567 27.740 0.058 0.000 1.987 123 C HN 0.578 nan 8.230 nan 0.000 0.492 124 M N 0.266 119.881 119.600 0.025 0.000 2.229 124 M HA -0.121 4.359 4.480 -0.000 0.000 0.264 124 M C 2.559 178.871 176.300 0.019 0.000 1.063 124 M CA 1.279 56.589 55.300 0.018 0.000 1.114 124 M CB -0.547 32.058 32.600 0.009 0.000 1.387 124 M HN 0.454 nan 8.290 nan 0.000 0.420 125 R N -0.008 120.505 120.500 0.022 0.000 2.073 125 R HA -0.092 4.248 4.340 -0.000 0.000 0.229 125 R C 1.657 177.974 176.300 0.029 0.000 1.120 125 R CA 1.869 57.981 56.100 0.020 0.000 0.967 125 R CB -0.532 29.782 30.300 0.024 0.000 0.862 125 R HN 0.165 nan 8.270 nan 0.000 0.436 126 T N 1.537 116.114 114.554 0.039 0.000 2.833 126 T HA -0.053 4.297 4.350 -0.000 0.000 0.269 126 T C 1.868 176.590 174.700 0.037 0.000 1.054 126 T CA 1.483 63.606 62.100 0.040 0.000 1.135 126 T CB -0.096 68.798 68.868 0.043 0.000 0.869 126 T HN 0.219 nan 8.240 nan 0.000 0.466 127 I N 0.774 121.364 120.570 0.035 0.000 2.286 127 I HA -0.109 4.060 4.170 -0.000 0.000 0.245 127 I C 2.604 178.749 176.117 0.046 0.000 1.104 127 I CA 1.226 62.548 61.300 0.035 0.000 1.397 127 I CB -0.321 37.696 38.000 0.029 0.000 1.072 127 I HN 0.279 nan 8.210 nan 0.000 0.417 128 E N 0.804 121.027 120.200 0.040 0.000 2.118 128 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 128 E C 1.649 178.300 176.600 0.084 0.000 0.992 128 E CA 1.355 57.782 56.400 0.044 0.000 0.804 128 E CB -0.075 29.629 29.700 0.005 0.000 0.741 128 E HN 0.474 nan 8.360 nan 0.000 0.458 129 D N 0.513 120.960 120.400 0.077 0.000 2.097 129 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 129 D C 1.970 178.369 176.300 0.166 0.000 0.984 129 D CA 0.680 54.755 54.000 0.125 0.000 0.826 129 D CB -0.230 40.619 40.800 0.083 0.000 0.973 129 D HN 0.036 nan 8.370 nan 0.000 0.460 130 L N 0.781 122.060 121.223 0.093 0.000 1.971 130 L HA -0.161 4.179 4.340 -0.000 0.000 0.215 130 L C 2.578 179.523 176.870 0.125 0.000 1.072 130 L CA 1.562 56.443 54.840 0.067 0.000 0.758 130 L CB -0.982 41.093 42.059 0.026 0.000 0.889 130 L HN 0.105 nan 8.230 nan 0.000 0.433 131 M N -2.493 117.178 119.600 0.119 0.000 2.159 131 M HA -0.255 4.225 4.480 -0.000 0.000 0.263 131 M C 2.318 178.713 176.300 0.157 0.000 1.063 131 M CA 1.640 57.010 55.300 0.116 0.000 1.110 131 M CB -0.616 32.041 32.600 0.095 0.000 1.374 131 M HN 0.170 nan 8.290 nan 0.000 0.411 132 F N 0.660 120.634 119.950 0.041 0.000 2.186 132 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 132 F C 2.670 178.488 175.800 0.030 0.000 1.090 132 F CA 1.663 59.677 58.000 0.023 0.000 1.307 132 F CB -0.580 38.431 39.000 0.019 0.000 1.019 132 F HN 0.231 nan 8.300 nan 0.000 0.489 133 H N -0.098 118.976 119.070 0.007 0.000 2.389 133 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 133 H C 1.365 176.614 175.328 -0.132 0.000 1.081 133 H CA 2.095 58.088 56.048 -0.091 0.000 1.345 133 H CB -0.268 29.493 29.762 -0.002 0.000 1.393 133 H HN 0.240 nan 8.280 nan 0.000 0.520 134 D N 0.796 121.254 120.400 0.098 0.000 2.103 134 D HA -0.096 4.544 4.640 -0.000 0.000 0.199 134 D C 2.401 178.645 176.300 -0.093 0.000 0.978 134 D CA 0.942 54.963 54.000 0.035 0.000 0.829 134 D CB -0.320 40.521 40.800 0.068 0.000 0.981 134 D HN 0.399 nan 8.370 nan 0.000 0.464 135 I N 0.500 120.998 120.570 -0.119 0.000 2.335 135 I HA -0.294 3.876 4.170 -0.000 0.000 0.251 135 I C 1.797 177.766 176.117 -0.246 0.000 1.129 135 I CA 1.295 62.502 61.300 -0.156 0.000 1.402 135 I CB 0.122 38.041 38.000 -0.136 0.000 1.069 135 I HN -0.053 nan 8.210 nan 0.000 0.424 136 K N 0.236 120.409 120.400 -0.378 0.000 2.026 136 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 136 K C 2.082 178.498 176.600 -0.307 0.000 1.048 136 K CA 1.767 57.800 56.287 -0.424 0.000 0.929 136 K CB -0.142 32.019 32.500 -0.564 0.000 0.713 136 K HN 0.499 nan 8.250 nan 0.000 0.439 137 Q N 0.028 119.659 119.800 -0.283 0.000 2.170 137 Q HA -0.193 4.147 4.340 -0.000 0.000 0.203 137 Q C 2.137 178.078 176.000 -0.098 0.000 0.976 137 Q CA 1.225 56.916 55.803 -0.187 0.000 0.858 137 Q CB -0.113 28.534 28.738 -0.152 0.000 0.907 137 Q HN 0.128 nan 8.270 nan 0.000 0.433 138 R N 1.105 121.549 120.500 -0.093 0.000 2.070 138 R HA -0.085 4.255 4.340 -0.000 0.000 0.233 138 R C 1.961 178.262 176.300 0.002 0.000 1.137 138 R CA 1.399 57.475 56.100 -0.039 0.000 0.945 138 R CB -0.273 29.989 30.300 -0.063 0.000 0.845 138 R HN 0.232 nan 8.270 nan 0.000 0.430 139 I N 0.215 120.747 120.570 -0.064 0.000 2.493 139 I HA -0.192 3.977 4.170 -0.000 0.000 0.254 139 I C 2.224 178.367 176.117 0.044 0.000 1.160 139 I CA 0.974 62.269 61.300 -0.010 0.000 1.445 139 I CB -0.392 37.510 38.000 -0.163 0.000 1.086 139 I HN 0.304 nan 8.210 nan 0.000 0.433 140 A N 1.193 123.972 122.820 -0.067 0.000 1.841 140 A HA -0.094 4.226 4.320 -0.000 0.000 0.214 140 A C 2.473 180.103 177.584 0.076 0.000 1.195 140 A CA 1.795 53.796 52.037 -0.060 0.000 0.611 140 A CB -1.472 17.465 19.000 -0.105 0.000 0.835 140 A HN 0.406 nan 8.150 nan 0.000 0.443 141 G N -1.409 107.432 108.800 0.068 0.000 2.450 141 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 141 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 141 G C 1.437 176.421 174.900 0.141 0.000 1.130 141 G CA 1.174 46.326 45.100 0.087 0.000 0.760 141 G HN 0.464 nan 8.290 nan 0.000 0.557 142 F N 0.990 120.968 119.950 0.047 0.000 2.069 142 F HA -0.005 4.522 4.527 -0.000 0.000 0.298 142 F C 2.205 178.031 175.800 0.044 0.000 1.113 142 F CA 1.176 59.165 58.000 -0.017 0.000 1.214 142 F CB -0.333 38.600 39.000 -0.112 0.000 0.978 142 F HN 0.110 nan 8.300 nan 0.000 0.474 143 F N 0.265 120.145 119.950 -0.116 0.000 2.250 143 F HA -0.221 4.306 4.527 -0.000 0.000 0.301 143 F C 2.265 178.003 175.800 -0.103 0.000 1.077 143 F CA 0.655 58.570 58.000 -0.141 0.000 1.348 143 F CB -0.803 38.193 39.000 -0.007 0.000 1.040 143 F HN 0.013 nan 8.300 nan 0.000 0.509 144 I N 0.008 120.641 120.570 0.105 0.000 2.193 144 I HA -0.223 3.947 4.170 -0.000 0.000 0.240 144 I C 1.615 177.722 176.117 -0.017 0.000 1.084 144 I CA 1.427 62.757 61.300 0.050 0.000 1.365 144 I CB -1.208 36.822 38.000 0.051 0.000 1.064 144 I HN 0.046 nan 8.210 nan 0.000 0.410 145 D N -0.248 120.133 120.400 -0.031 0.000 2.363 145 D HA -0.078 4.562 4.640 -0.000 0.000 0.226 145 D C 0.412 176.496 176.300 -0.360 0.000 1.020 145 D CA 0.712 54.637 54.000 -0.125 0.000 0.892 145 D CB -0.219 40.529 40.800 -0.087 0.000 0.900 145 D HN 0.465 nan 8.370 nan 0.000 0.531 146 H N -0.722 118.120 119.070 -0.381 0.000 2.790 146 H HA 0.494 5.050 4.556 -0.000 0.000 0.232 146 H C -0.333 174.875 175.328 -0.199 0.000 1.313 146 H CA -0.571 55.251 56.048 -0.377 0.000 1.011 146 H CB 0.384 29.622 29.762 -0.873 0.000 2.105 146 H HN -0.036 nan 8.280 nan 0.000 0.580 147 A N 0.807 123.602 122.820 -0.042 0.000 2.301 147 A HA 0.383 4.703 4.320 -0.000 0.000 0.298 147 A C 0.087 177.682 177.584 0.020 0.000 1.185 147 A CA -0.733 51.309 52.037 0.009 0.000 0.830 147 A CB 0.386 19.399 19.000 0.021 0.000 1.112 147 A HN 0.420 nan 8.150 nan 0.000 0.508 148 N N 2.443 121.170 118.700 0.045 0.000 3.194 148 N HA 0.127 4.867 4.740 -0.000 0.000 0.271 148 N C -0.704 174.827 175.510 0.035 0.000 1.308 148 N CA 0.083 53.156 53.050 0.039 0.000 1.042 148 N CB 0.846 39.364 38.487 0.052 0.000 1.310 148 N HN 0.596 nan 8.380 nan 0.000 0.502 149 T N 0.398 114.967 114.554 0.025 0.000 2.784 149 T HA 0.104 4.454 4.350 -0.000 0.000 0.291 149 T C 1.002 175.712 174.700 0.016 0.000 0.942 149 T CA 0.623 62.737 62.100 0.023 0.000 1.161 149 T CB 1.051 69.928 68.868 0.016 0.000 0.885 149 T HN 0.313 nan 8.240 nan 0.000 0.534 150 T N 1.549 116.114 114.554 0.017 0.000 2.606 150 T HA 0.787 5.137 4.350 -0.000 0.000 0.232 150 T C -0.396 174.309 174.700 0.009 0.000 0.853 150 T CA 0.251 62.358 62.100 0.011 0.000 1.301 150 T CB 1.030 69.904 68.868 0.010 0.000 1.633 150 T HN 0.861 nan 8.240 nan 0.000 0.448 159 I N 7.040 127.620 120.570 0.018 0.000 2.750 159 I HA 0.321 4.491 4.170 -0.000 0.000 0.279 159 I C 0.143 176.284 176.117 0.039 0.000 1.206 159 I CA -0.678 60.638 61.300 0.026 0.000 1.101 159 I CB 1.565 39.576 38.000 0.019 0.000 1.431 159 I HN 0.516 nan 8.210 nan 0.000 0.551 160 V N 4.885 124.826 119.914 0.046 0.000 2.872 160 V HA 0.350 4.470 4.120 -0.000 0.000 0.307 160 V C 0.516 176.663 176.094 0.088 0.000 1.072 160 V CA 0.783 63.118 62.300 0.058 0.000 1.148 160 V CB 1.278 33.136 31.823 0.057 0.000 0.954 160 V HN 0.859 nan 8.190 nan 0.000 0.490 161 S N 4.491 120.250 115.700 0.099 0.000 2.843 161 S HA 0.828 5.298 4.470 -0.000 0.000 0.301 161 S C -1.092 173.589 174.600 0.135 0.000 1.206 161 S CA -0.628 57.657 58.200 0.142 0.000 0.875 161 S CB 1.947 65.231 63.200 0.139 0.000 1.248 161 S HN 1.074 nan 8.310 nan 0.000 0.555 162 V N 1.398 121.414 119.914 0.170 0.000 2.653 162 V HA 0.401 4.521 4.120 -0.000 0.000 0.298 162 V C -1.794 174.441 176.094 0.237 0.000 1.097 162 V CA -0.602 61.770 62.300 0.119 0.000 0.908 162 V CB 1.955 33.627 31.823 -0.251 0.000 1.024 162 V HN 0.963 nan 8.190 nan 0.000 0.435 163 D N 5.398 125.915 120.400 0.196 0.000 2.540 163 D HA 0.474 5.114 4.640 -0.000 0.000 0.251 163 D C -1.034 175.083 176.300 -0.306 0.000 1.159 163 D CA 0.287 54.277 54.000 -0.017 0.000 0.974 163 D CB 0.679 41.427 40.800 -0.086 0.000 0.996 163 D HN 0.272 nan 8.370 nan 0.000 0.512 164 F N 0.209 120.154 119.950 -0.008 0.000 2.581 164 F HA 0.159 4.686 4.527 0.000 0.000 0.311 164 F C 0.946 176.771 175.800 0.042 0.000 1.113 164 F CA -1.049 56.949 58.000 -0.003 0.000 0.935 164 F CB 1.548 40.558 39.000 0.017 0.000 1.232 164 F HN -0.176 nan 8.300 nan 0.000 0.445 165 T N -1.417 113.244 114.554 0.179 0.000 2.766 165 T HA 0.268 4.618 4.350 -0.000 0.000 0.295 165 T C 1.142 175.921 174.700 0.132 0.000 1.024 165 T CA -0.689 61.503 62.100 0.154 0.000 1.018 165 T CB 1.003 69.917 68.868 0.076 0.000 1.002 165 T HN 0.351 nan 8.240 nan 0.000 0.532 166 V N 1.378 121.366 119.914 0.124 0.000 2.490 166 V HA -0.137 3.983 4.120 -0.000 0.000 0.250 166 V C 2.633 178.725 176.094 -0.003 0.000 1.061 166 V CA 2.032 64.367 62.300 0.058 0.000 1.064 166 V CB -1.194 30.679 31.823 0.084 0.000 0.670 166 V HN 0.913 nan 8.190 nan 0.000 0.461 167 E N -0.069 120.141 120.200 0.016 0.000 2.208 167 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 167 E C 2.187 178.773 176.600 -0.022 0.000 0.988 167 E CA 1.048 57.445 56.400 -0.005 0.000 0.828 167 E CB -0.081 29.626 29.700 0.012 0.000 0.763 167 E HN 0.699 nan 8.360 nan 0.000 0.478 168 E N 0.611 120.816 120.200 0.008 0.000 2.051 168 E HA -0.088 4.262 4.350 -0.000 0.000 0.189 168 E C 2.140 178.652 176.600 -0.147 0.000 0.979 168 E CA 0.626 57.045 56.400 0.033 0.000 0.803 168 E CB -0.021 29.811 29.700 0.220 0.000 0.761 168 E HN 0.241 nan 8.360 nan 0.000 0.451 169 I N 1.712 122.114 120.570 -0.279 0.000 2.127 169 I HA -0.306 3.864 4.170 -0.000 0.000 0.241 169 I C 2.687 178.448 176.117 -0.593 0.000 1.075 169 I CA 1.106 61.933 61.300 -0.788 0.000 1.334 169 I CB -0.520 37.125 38.000 -0.592 0.000 1.040 169 I HN 0.069 nan 8.210 nan 0.000 0.405 170 A N 1.264 123.900 122.820 -0.307 0.000 1.859 170 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 170 A C 2.075 179.550 177.584 -0.181 0.000 1.198 170 A CA 2.652 54.565 52.037 -0.206 0.000 0.629 170 A CB -0.993 17.941 19.000 -0.111 0.000 0.830 170 A HN 0.437 nan 8.150 nan 0.000 0.446 171 N N -0.022 118.595 118.700 -0.138 0.000 2.069 171 N HA -0.110 4.630 4.740 -0.000 0.000 0.191 171 N C 1.589 177.033 175.510 -0.110 0.000 1.031 171 N CA 1.615 54.610 53.050 -0.091 0.000 0.852 171 N CB -0.520 37.939 38.487 -0.046 0.000 1.018 171 N HN 0.511 nan 8.380 nan 0.000 0.423 172 L N 0.091 121.211 121.223 -0.172 0.000 2.141 172 L HA -0.065 4.275 4.340 -0.000 0.000 0.209 172 L C 1.606 178.369 176.870 -0.178 0.000 1.094 172 L CA 0.532 55.281 54.840 -0.150 0.000 0.763 172 L CB -0.273 41.678 42.059 -0.180 0.000 0.908 172 L HN 0.182 nan 8.230 nan 0.000 0.437 173 I N 0.073 120.464 120.570 -0.299 0.000 2.830 173 I HA -0.033 4.137 4.170 -0.000 0.000 0.263 173 I C 1.547 177.593 176.117 -0.118 0.000 1.230 173 I CA 1.094 62.258 61.300 -0.226 0.000 1.480 173 I CB -1.442 36.381 38.000 -0.296 0.000 1.095 173 I HN 0.445 nan 8.210 nan 0.000 0.455 174 G N 1.307 110.045 108.800 -0.102 0.000 2.248 174 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.263 174 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.263 174 G C 0.317 175.184 174.900 -0.055 0.000 1.082 174 G CA 0.559 45.623 45.100 -0.059 0.000 0.863 174 G HN 0.485 nan 8.290 nan 0.000 0.495 175 S N -1.766 113.892 115.700 -0.070 0.000 2.840 175 S HA 0.838 5.308 4.470 -0.000 0.000 0.307 175 S C 0.134 174.706 174.600 -0.047 0.000 1.180 175 S CA 0.554 58.722 58.200 -0.053 0.000 0.846 175 S CB 1.800 64.962 63.200 -0.063 0.000 1.233 175 S HN 1.289 nan 8.310 nan 0.000 0.548 176 S N 0.248 115.930 115.700 -0.030 0.000 2.578 176 S HA 0.370 4.840 4.470 -0.000 0.000 0.283 176 S C 1.183 175.771 174.600 -0.021 0.000 1.195 176 S CA -0.478 57.710 58.200 -0.020 0.000 1.050 176 S CB 0.992 64.189 63.200 -0.005 0.000 1.012 176 S HN 0.724 nan 8.310 nan 0.000 0.511 177 R N 1.808 122.298 120.500 -0.017 0.000 2.133 177 R HA -0.166 4.174 4.340 -0.000 0.000 0.247 177 R C 1.930 178.233 176.300 0.004 0.000 1.151 177 R CA 1.798 57.892 56.100 -0.010 0.000 0.971 177 R CB -0.233 30.066 30.300 -0.000 0.000 0.866 177 R HN 0.685 nan 8.270 nan 0.000 0.447 178 Q N -0.094 119.712 119.800 0.010 0.000 1.994 178 Q HA -0.090 4.250 4.340 -0.000 0.000 0.198 178 Q C 1.886 177.905 176.000 0.032 0.000 0.976 178 Q CA 2.364 58.180 55.803 0.021 0.000 0.828 178 Q CB -0.462 28.287 28.738 0.019 0.000 0.894 178 Q HN 0.390 nan 8.270 nan 0.000 0.432 179 T N 0.797 115.368 114.554 0.028 0.000 2.570 179 T HA -0.228 4.122 4.350 -0.000 0.000 0.266 179 T C 1.931 176.657 174.700 0.045 0.000 1.071 179 T CA 3.006 65.135 62.100 0.048 0.000 1.172 179 T CB -1.161 67.724 68.868 0.029 0.000 0.864 179 T HN 0.657 nan 8.240 nan 0.000 0.421 180 T N 0.361 114.911 114.554 -0.007 0.000 2.759 180 T HA -0.150 4.200 4.350 -0.000 0.000 0.269 180 T C 2.215 176.905 174.700 -0.018 0.000 1.042 180 T CA 1.862 63.934 62.100 -0.047 0.000 1.140 180 T CB -0.802 68.011 68.868 -0.092 0.000 0.864 180 T HN 0.296 nan 8.240 nan 0.000 0.455 181 S N 1.500 117.208 115.700 0.014 0.000 2.359 181 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 181 S C 2.374 177.014 174.600 0.068 0.000 1.035 181 S CA 2.400 60.625 58.200 0.042 0.000 1.018 181 S CB -1.148 62.081 63.200 0.048 0.000 0.876 181 S HN 0.930 nan 8.310 nan 0.000 0.448 182 T N -0.620 113.994 114.554 0.100 0.000 2.904 182 T HA 0.241 4.591 4.350 -0.000 0.000 0.267 182 T C 1.869 176.729 174.700 0.267 0.000 1.059 182 T CA 1.074 63.272 62.100 0.162 0.000 1.137 182 T CB -0.571 68.392 68.868 0.158 0.000 0.879 182 T HN 0.384 nan 8.240 nan 0.000 0.467 183 A N 1.268 124.200 122.820 0.186 0.000 1.929 183 A HA 0.256 4.576 4.320 -0.000 0.000 0.216 183 A C 2.240 179.733 177.584 -0.152 0.000 1.176 183 A CA 1.127 53.089 52.037 -0.124 0.000 0.628 183 A CB -0.770 18.019 19.000 -0.351 0.000 0.816 183 A HN 0.436 nan 8.150 nan 0.000 0.444 184 L N 0.732 121.902 121.223 -0.089 0.000 1.961 184 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 184 L C 1.817 178.666 176.870 -0.034 0.000 1.072 184 L CA 2.291 57.066 54.840 -0.109 0.000 0.749 184 L CB -0.932 41.089 42.059 -0.065 0.000 0.889 184 L HN 0.347 nan 8.230 nan 0.000 0.432 185 N N -0.673 118.054 118.700 0.044 0.000 2.258 185 N HA -0.210 4.530 4.740 -0.000 0.000 0.187 185 N C 2.015 177.563 175.510 0.064 0.000 1.012 185 N CA 1.416 54.511 53.050 0.075 0.000 0.870 185 N CB -0.386 38.153 38.487 0.087 0.000 0.977 185 N HN 0.505 nan 8.380 nan 0.000 0.434 186 S N 0.832 116.573 115.700 0.069 0.000 2.345 186 S HA 0.057 4.527 4.470 -0.000 0.000 0.220 186 S C 2.001 176.594 174.600 -0.012 0.000 1.031 186 S CA 0.434 58.682 58.200 0.080 0.000 0.996 186 S CB -0.184 63.130 63.200 0.190 0.000 0.882 186 S HN 0.221 nan 8.310 nan 0.000 0.445 187 L N 1.025 122.188 121.223 -0.099 0.000 2.261 187 L HA -0.097 4.243 4.340 -0.000 0.000 0.216 187 L C 2.174 179.029 176.870 -0.024 0.000 1.114 187 L CA 0.928 55.676 54.840 -0.152 0.000 0.777 187 L CB -0.482 41.426 42.059 -0.253 0.000 0.910 187 L HN 0.409 nan 8.230 nan 0.000 0.440 188 I N -0.510 120.070 120.570 0.017 0.000 2.235 188 I HA -0.227 3.943 4.170 -0.000 0.000 0.241 188 I C 2.413 178.584 176.117 0.089 0.000 1.085 188 I CA 1.046 62.392 61.300 0.077 0.000 1.378 188 I CB -0.242 37.819 38.000 0.101 0.000 1.076 188 I HN 0.133 nan 8.210 nan 0.000 0.415 189 K N 1.063 121.507 120.400 0.073 0.000 2.113 189 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 189 K C 1.559 178.213 176.600 0.090 0.000 1.047 189 K CA 1.569 57.899 56.287 0.072 0.000 0.928 189 K CB -0.229 32.308 32.500 0.062 0.000 0.716 189 K HN 0.430 nan 8.250 nan 0.000 0.446 190 E N 0.036 120.300 120.200 0.106 0.000 2.502 190 E HA 0.031 4.381 4.350 -0.000 0.000 0.194 190 E C 0.315 177.124 176.600 0.348 0.000 1.062 190 E CA 0.129 56.634 56.400 0.175 0.000 0.867 190 E CB 0.194 29.930 29.700 0.060 0.000 0.888 190 E HN 0.421 nan 8.360 nan 0.000 0.510 191 G N 1.215 110.159 108.800 0.241 0.000 2.370 191 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.295 191 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.295 191 G C -0.167 174.794 174.900 0.101 0.000 1.045 191 G CA 0.216 45.407 45.100 0.153 0.000 1.199 191 G HN 0.335 nan 8.290 nan 0.000 0.513 192 Y N -1.107 119.183 120.300 -0.017 0.000 2.476 192 Y HA 0.478 5.028 4.550 -0.000 0.000 0.261 192 Y C 1.196 177.075 175.900 -0.034 0.000 1.077 192 Y CA -0.382 57.697 58.100 -0.034 0.000 1.240 192 Y CB 0.784 39.201 38.460 -0.072 0.000 1.317 192 Y HN 0.397 nan 8.280 nan 0.000 0.540 193 I N -0.932 119.712 120.570 0.124 0.000 2.842 193 I HA 0.313 4.483 4.170 -0.000 0.000 0.297 193 I C -0.937 175.286 176.117 0.178 0.000 1.380 193 I CA -0.853 60.520 61.300 0.121 0.000 1.018 193 I CB 2.413 40.378 38.000 -0.059 0.000 1.311 193 I HN -0.271 nan 8.210 nan 0.000 0.439 194 S N 4.050 119.896 115.700 0.242 0.000 2.561 194 S HA 0.469 4.939 4.470 -0.000 0.000 0.303 194 S C -0.698 174.013 174.600 0.185 0.000 1.110 194 S CA -0.674 57.637 58.200 0.185 0.000 1.034 194 S CB 1.309 64.577 63.200 0.113 0.000 1.010 194 S HN 0.636 nan 8.310 nan 0.000 0.482 195 R N 4.131 124.676 120.500 0.074 0.000 2.408 195 R HA 0.258 4.598 4.340 -0.000 0.000 0.308 195 R C -0.361 175.821 176.300 -0.196 0.000 1.210 195 R CA -0.096 55.843 56.100 -0.268 0.000 1.115 195 R CB 0.039 30.235 30.300 -0.173 0.000 1.127 195 R HN 0.675 nan 8.270 nan 0.000 0.523 196 Q N 3.075 122.767 119.800 -0.179 0.000 2.936 196 Q HA 0.270 4.610 4.340 -0.000 0.000 0.383 196 Q C -0.321 175.640 176.000 -0.066 0.000 1.167 196 Q CA -0.114 55.642 55.803 -0.079 0.000 1.038 196 Q CB 1.472 30.194 28.738 -0.026 0.000 1.409 196 Q HN 0.932 nan 8.270 nan 0.000 0.448 197 G N 1.011 109.751 108.800 -0.100 0.000 2.674 197 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.686 197 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.686 197 G C -0.932 173.928 174.900 -0.067 0.000 1.195 197 G CA -1.231 43.852 45.100 -0.029 0.000 0.776 197 G HN 0.410 nan 8.290 nan 0.000 0.654 198 R N 0.483 120.972 120.500 -0.019 0.000 2.486 198 R HA 0.365 4.705 4.340 -0.000 0.000 0.303 198 R C 1.625 177.875 176.300 -0.084 0.000 0.958 198 R CA 1.676 57.764 56.100 -0.020 0.000 1.077 198 R CB 0.171 30.478 30.300 0.012 0.000 0.921 198 R HN 2.329 nan 8.270 nan 0.000 0.406 199 G N 2.344 111.129 108.800 -0.025 0.000 2.143 199 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.249 199 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.249 199 G C -0.350 174.331 174.900 -0.365 0.000 0.981 199 G CA -0.195 44.825 45.100 -0.133 0.000 0.665 199 G HN 0.714 nan 8.290 nan 0.000 0.528 200 H N -1.117 117.991 119.070 0.063 0.000 3.013 200 H HA 0.557 5.113 4.556 -0.000 0.000 0.326 200 H C -1.084 174.189 175.328 -0.091 0.000 0.973 200 H CA -0.632 55.443 56.048 0.045 0.000 1.369 200 H CB 1.004 30.753 29.762 -0.023 0.000 1.598 200 H HN 0.253 nan 8.280 nan 0.000 0.518 201 Y N 0.701 121.143 120.300 0.236 0.000 2.512 201 Y HA 0.386 4.936 4.550 0.000 0.000 0.348 201 Y C 0.640 176.673 175.900 0.222 0.000 0.990 201 Y CA -0.860 57.392 58.100 0.254 0.000 1.033 201 Y CB 2.141 40.846 38.460 0.410 0.000 1.259 201 Y HN 0.457 nan 8.280 nan 0.000 0.461 202 T N -0.565 114.190 114.554 0.335 0.000 2.885 202 T HA 0.700 5.050 4.350 -0.000 0.000 0.285 202 T C -0.579 174.267 174.700 0.243 0.000 1.019 202 T CA -0.730 61.510 62.100 0.232 0.000 1.010 202 T CB 1.069 70.020 68.868 0.137 0.000 1.022 202 T HN 0.511 nan 8.240 nan 0.000 0.466 203 I N 2.889 123.578 120.570 0.198 0.000 2.417 203 I HA 0.267 4.437 4.170 -0.000 0.000 0.283 203 I C -2.393 173.779 176.117 0.090 0.000 1.121 203 I CA -2.238 59.164 61.300 0.171 0.000 1.211 203 I CB 0.390 38.502 38.000 0.187 0.000 1.492 203 I HN 0.353 nan 8.210 nan 0.000 0.522 204 P HA -0.028 nan 4.420 nan 0.000 0.267 204 P C 0.029 177.314 177.300 -0.025 0.000 1.205 204 P CA 0.271 63.379 63.100 0.013 0.000 0.765 204 P CB 0.308 32.007 31.700 -0.002 0.000 0.828 205 N N 2.495 121.179 118.700 -0.026 0.000 2.497 205 N HA -0.175 4.565 4.740 -0.000 0.000 0.289 205 N C -0.171 175.328 175.510 -0.017 0.000 1.565 205 N CA 0.203 53.227 53.050 -0.043 0.000 0.887 205 N CB -0.310 38.112 38.487 -0.108 0.000 0.952 205 N HN 0.261 nan 8.380 nan 0.000 0.465 206 L N 4.964 126.191 121.223 0.007 0.000 2.354 206 L HA 0.181 4.521 4.340 -0.000 0.000 0.212 206 L C 2.034 178.921 176.870 0.029 0.000 1.091 206 L CA 0.970 55.828 54.840 0.030 0.000 0.828 206 L CB 0.039 42.118 42.059 0.034 0.000 0.973 206 L HN 0.534 nan 8.230 nan 0.000 0.461 207 V N 0.217 120.139 119.914 0.013 0.000 2.427 207 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 207 V C 3.157 179.271 176.094 0.032 0.000 1.051 207 V CA 2.113 64.424 62.300 0.019 0.000 1.048 207 V CB -1.349 30.479 31.823 0.008 0.000 0.666 207 V HN 0.570 nan 8.190 nan 0.000 0.456 208 R N 0.070 120.579 120.500 0.014 0.000 2.081 208 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 208 R C 2.161 178.569 176.300 0.180 0.000 1.131 208 R CA 2.033 58.164 56.100 0.051 0.000 0.960 208 R CB -1.209 28.993 30.300 -0.164 0.000 0.856 208 R HN 0.502 nan 8.270 nan 0.000 0.436 209 L N 0.602 121.911 121.223 0.144 0.000 2.027 209 L HA 0.033 4.373 4.340 -0.000 0.000 0.206 209 L C 2.394 179.317 176.870 0.088 0.000 1.074 209 L CA 2.418 57.351 54.840 0.155 0.000 0.745 209 L CB -0.334 41.795 42.059 0.116 0.000 0.898 209 L HN 0.418 nan 8.230 nan 0.000 0.433 210 K N -0.883 119.558 120.400 0.068 0.000 2.574 210 K HA -0.040 4.280 4.320 -0.000 0.000 0.193 210 K C 1.633 178.258 176.600 0.042 0.000 1.035 210 K CA 0.757 57.072 56.287 0.047 0.000 0.982 210 K CB 0.021 32.544 32.500 0.038 0.000 0.795 210 K HN 0.497 nan 8.250 nan 0.000 0.491 211 A N 0.507 123.362 122.820 0.058 0.000 1.911 211 A HA 0.138 4.458 4.320 -0.000 0.000 0.212 211 A C 2.217 179.821 177.584 0.033 0.000 1.189 211 A CA 0.931 52.999 52.037 0.053 0.000 0.639 211 A CB -0.506 18.541 19.000 0.078 0.000 0.839 211 A HN 0.351 nan 8.150 nan 0.000 0.449 212 A N 0.783 123.616 122.820 0.022 0.000 1.841 212 A HA 0.265 4.585 4.320 -0.000 0.000 0.216 212 A C 1.925 179.476 177.584 -0.055 0.000 1.199 212 A CA 1.564 53.566 52.037 -0.058 0.000 0.621 212 A CB -1.549 17.376 19.000 -0.126 0.000 0.835 212 A HN 1.504 nan 8.150 nan 0.000 0.445 213 A N 0.000 122.800 122.820 -0.034 0.000 2.254 213 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 213 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 213 A CB 0.000 19.006 19.000 0.010 0.000 0.831 213 A HN 0.000 nan 8.150 nan 0.000 0.486