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 3q10_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMLIIETLPL LRQQIRRWRQ EGKRIALVPT MGNLHEGHMT LVDEAKTRAD DATA SEQUENCE VVVVTIFVNP LQFERPDDLA HYPRTLQEDC EKLTRHGADL VFAPAAADIY DATA SEQUENCE PAGLEKQTYV DVPALSTILE GASRPGHFRG VSTIVSKLFN LIQPDVACFG DATA SEQUENCE EKDYQQLALI RKMVADMGYD INIVGVPTVR AKDGLALSSR NGYLTEEERQ DATA SEQUENCE IAPQLSKIMW ALAEKMALGE RQIDALLEEA AAQLLRVGFT PDELFIRDAE DATA SEQUENCE TLQPLTVDSQ QAVILMAAWL GKARLIDNQL VDLRH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.628 177.584 0.073 0.000 1.274 0 A CA 0.000 52.069 52.037 0.053 0.000 0.836 0 A CB 0.000 19.025 19.000 0.042 0.000 0.831 1 M N 2.742 122.384 119.600 0.070 0.000 2.239 1 M HA 0.422 4.902 4.480 -0.000 0.000 0.348 1 M C -1.048 175.303 176.300 0.085 0.000 1.239 1 M CA 0.283 55.636 55.300 0.088 0.000 1.114 1 M CB -0.028 32.616 32.600 0.074 0.000 1.641 1 M HN 0.627 nan 8.290 nan 0.000 0.453 2 L N 5.652 126.939 121.223 0.106 0.000 2.375 2 L HA 0.569 4.909 4.340 -0.000 0.000 0.268 2 L C -0.608 176.309 176.870 0.079 0.000 1.058 2 L CA -0.733 54.152 54.840 0.076 0.000 0.803 2 L CB 1.537 43.632 42.059 0.060 0.000 1.212 2 L HN 0.678 nan 8.230 nan 0.000 0.451 3 I N 2.706 123.312 120.570 0.059 0.000 2.466 3 I HA 0.449 4.619 4.170 -0.000 0.000 0.289 3 I C -0.761 175.395 176.117 0.066 0.000 1.026 3 I CA -0.269 61.071 61.300 0.066 0.000 1.078 3 I CB 2.157 40.185 38.000 0.046 0.000 1.249 3 I HN 0.397 nan 8.210 nan 0.000 0.429 4 I N 5.413 126.050 120.570 0.110 0.000 2.545 4 I HA 0.295 4.465 4.170 -0.000 0.000 0.292 4 I C 0.121 176.350 176.117 0.187 0.000 1.040 4 I CA -0.319 61.063 61.300 0.136 0.000 1.068 4 I CB 2.447 40.527 38.000 0.134 0.000 1.251 4 I HN 0.604 nan 8.210 nan 0.000 0.424 5 E N 1.443 121.713 120.200 0.115 0.000 2.330 5 E HA 0.021 4.371 4.350 -0.000 0.000 0.200 5 E C 0.492 177.167 176.600 0.126 0.000 0.922 5 E CA 0.284 56.710 56.400 0.044 0.000 0.935 5 E CB 0.501 30.199 29.700 -0.003 0.000 0.917 5 E HN 0.722 nan 8.360 nan 0.000 0.491 6 T N -1.449 113.196 114.554 0.153 0.000 2.907 6 T HA 0.253 4.603 4.350 -0.000 0.000 0.284 6 T C 0.899 175.696 174.700 0.161 0.000 1.004 6 T CA -0.656 61.518 62.100 0.124 0.000 1.063 6 T CB 1.237 70.132 68.868 0.046 0.000 0.992 6 T HN -0.173 nan 8.240 nan 0.000 0.483 7 L N 2.758 124.049 121.223 0.114 0.000 2.056 7 L HA 0.162 4.502 4.340 -0.000 0.000 0.207 7 L C -0.634 176.205 176.870 -0.051 0.000 1.078 7 L CA 1.480 56.334 54.840 0.023 0.000 0.749 7 L CB -1.645 40.426 42.059 0.019 0.000 0.901 7 L HN 0.558 nan 8.230 nan 0.000 0.433 8 P HA -0.129 nan 4.420 nan 0.000 0.217 8 P C 2.058 179.321 177.300 -0.062 0.000 1.150 8 P CA 1.270 64.343 63.100 -0.045 0.000 0.832 8 P CB 0.084 31.768 31.700 -0.028 0.000 0.787 9 L N -1.666 119.527 121.223 -0.049 0.000 2.109 9 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 9 L C 2.347 179.147 176.870 -0.117 0.000 1.086 9 L CA 0.770 55.570 54.840 -0.067 0.000 0.760 9 L CB -0.979 41.060 42.059 -0.032 0.000 0.910 9 L HN -0.014 nan 8.230 nan 0.000 0.437 10 L N 0.211 121.349 121.223 -0.142 0.000 2.012 10 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 10 L C 2.713 179.437 176.870 -0.243 0.000 1.073 10 L CA 1.803 56.483 54.840 -0.266 0.000 0.748 10 L CB -0.459 41.266 42.059 -0.557 0.000 0.891 10 L HN 0.077 nan 8.230 nan 0.000 0.431 11 R N -1.000 119.385 120.500 -0.192 0.000 2.105 11 R HA -0.187 4.153 4.340 -0.000 0.000 0.239 11 R C 2.315 178.535 176.300 -0.134 0.000 1.135 11 R CA 1.880 57.894 56.100 -0.144 0.000 0.967 11 R CB -0.365 29.873 30.300 -0.103 0.000 0.861 11 R HN 0.585 nan 8.270 nan 0.000 0.442 12 Q N -0.187 119.532 119.800 -0.136 0.000 2.096 12 Q HA -0.252 4.088 4.340 -0.000 0.000 0.204 12 Q C 2.118 177.997 176.000 -0.202 0.000 0.982 12 Q CA 1.514 57.234 55.803 -0.137 0.000 0.850 12 Q CB -0.021 28.645 28.738 -0.121 0.000 0.901 12 Q HN 0.187 nan 8.270 nan 0.000 0.422 13 Q N 0.434 120.064 119.800 -0.282 0.000 2.096 13 Q HA -0.093 4.247 4.340 -0.000 0.000 0.197 13 Q C 1.836 177.527 176.000 -0.515 0.000 0.964 13 Q CA 1.082 56.590 55.803 -0.491 0.000 0.838 13 Q CB 0.027 28.405 28.738 -0.601 0.000 0.906 13 Q HN 0.271 nan 8.270 nan 0.000 0.444 14 I N 0.481 120.884 120.570 -0.278 0.000 2.226 14 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 14 I C 2.117 178.225 176.117 -0.016 0.000 1.100 14 I CA 1.404 62.667 61.300 -0.061 0.000 1.374 14 I CB -0.942 37.038 38.000 -0.033 0.000 1.057 14 I HN 0.294 nan 8.210 nan 0.000 0.413 15 R N 0.220 120.678 120.500 -0.069 0.000 2.091 15 R HA -0.208 4.132 4.340 -0.000 0.000 0.238 15 R C 2.371 178.657 176.300 -0.023 0.000 1.136 15 R CA 1.325 57.405 56.100 -0.035 0.000 0.959 15 R CB -0.417 29.854 30.300 -0.048 0.000 0.856 15 R HN 0.164 nan 8.270 nan 0.000 0.437 16 R N 0.526 120.972 120.500 -0.090 0.000 2.081 16 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 16 R C 1.726 178.065 176.300 0.064 0.000 1.131 16 R CA 1.491 57.550 56.100 -0.070 0.000 0.960 16 R CB -0.583 29.607 30.300 -0.185 0.000 0.856 16 R HN 0.286 nan 8.270 nan 0.000 0.436 17 W N 0.989 122.277 121.300 -0.020 0.000 2.358 17 W HA -0.064 4.596 4.660 -0.000 0.000 0.303 17 W C 1.930 178.439 176.519 -0.017 0.000 1.208 17 W CA 0.780 58.115 57.345 -0.018 0.000 1.274 17 W CB -0.582 28.866 29.460 -0.020 0.000 1.138 17 W HN 0.115 nan 8.180 nan 0.000 0.515 18 R N 0.125 120.752 120.500 0.212 0.000 2.092 18 R HA -0.147 4.193 4.340 -0.000 0.000 0.231 18 R C 1.902 178.248 176.300 0.076 0.000 1.119 18 R CA 1.378 57.545 56.100 0.111 0.000 0.970 18 R CB -1.186 29.159 30.300 0.075 0.000 0.864 18 R HN 0.224 nan 8.270 nan 0.000 0.440 19 Q N 1.207 121.048 119.800 0.069 0.000 2.170 19 Q HA -0.117 4.223 4.340 -0.000 0.000 0.203 19 Q C 0.951 176.985 176.000 0.057 0.000 0.976 19 Q CA 1.543 57.374 55.803 0.047 0.000 0.858 19 Q CB 0.070 28.826 28.738 0.030 0.000 0.907 19 Q HN 0.411 nan 8.270 nan 0.000 0.433 20 E N -1.381 118.874 120.200 0.091 0.000 2.502 20 E HA 0.141 4.491 4.350 -0.000 0.000 0.194 20 E C 0.465 177.099 176.600 0.056 0.000 1.062 20 E CA 0.322 56.773 56.400 0.085 0.000 0.867 20 E CB 0.096 29.878 29.700 0.136 0.000 0.888 20 E HN 0.494 nan 8.360 nan 0.000 0.510 21 G N 2.194 111.024 108.800 0.050 0.000 2.198 21 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.260 21 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.260 21 G C -0.060 174.843 174.900 0.006 0.000 1.025 21 G CA 0.028 45.143 45.100 0.024 0.000 0.769 21 G HN -0.006 nan 8.290 nan 0.000 0.507 22 K N 0.275 120.681 120.400 0.009 0.000 2.174 22 K HA 0.368 4.688 4.320 -0.000 0.000 0.275 22 K C 0.935 177.498 176.600 -0.060 0.000 1.015 22 K CA -0.519 55.732 56.287 -0.060 0.000 0.933 22 K CB 1.008 33.419 32.500 -0.148 0.000 1.025 22 K HN 0.379 nan 8.250 nan 0.000 0.463 23 R N 2.175 122.623 120.500 -0.087 0.000 2.390 23 R HA 0.383 4.723 4.340 -0.000 0.000 0.291 23 R C 0.163 176.389 176.300 -0.122 0.000 1.070 23 R CA -0.268 55.784 56.100 -0.079 0.000 1.014 23 R CB 0.485 30.742 30.300 -0.070 0.000 1.007 23 R HN 0.474 nan 8.270 nan 0.000 0.466 24 I N 1.729 122.245 120.570 -0.090 0.000 2.433 24 I HA 0.399 4.569 4.170 -0.000 0.000 0.292 24 I C -0.188 175.884 176.117 -0.075 0.000 1.001 24 I CA -0.778 60.460 61.300 -0.103 0.000 1.119 24 I CB 2.080 40.062 38.000 -0.030 0.000 1.289 24 I HN 0.601 nan 8.210 nan 0.000 0.438 25 A N 6.304 129.073 122.820 -0.084 0.000 2.337 25 A HA 0.837 5.157 4.320 -0.000 0.000 0.329 25 A C -1.231 176.331 177.584 -0.037 0.000 1.146 25 A CA -0.476 51.524 52.037 -0.060 0.000 0.800 25 A CB 1.545 20.506 19.000 -0.065 0.000 1.220 25 A HN 0.583 nan 8.150 nan 0.000 0.472 26 L N 2.442 123.648 121.223 -0.029 0.000 2.365 26 L HA 0.746 5.086 4.340 -0.000 0.000 0.273 26 L C -1.243 175.575 176.870 -0.087 0.000 1.000 26 L CA -0.344 54.492 54.840 -0.007 0.000 0.819 26 L CB 2.147 44.247 42.059 0.067 0.000 1.284 26 L HN 0.371 nan 8.230 nan 0.000 0.418 27 V N 6.132 125.996 119.914 -0.085 0.000 2.357 27 V HA 0.468 4.588 4.120 -0.000 0.000 0.281 27 V C -2.348 173.678 176.094 -0.114 0.000 1.015 27 V CA -1.219 60.985 62.300 -0.160 0.000 0.827 27 V CB 1.338 33.105 31.823 -0.093 0.000 1.018 27 V HN 0.709 nan 8.190 nan 0.000 0.432 28 P HA 0.485 nan 4.420 nan 0.000 0.285 28 P C -0.241 177.074 177.300 0.025 0.000 1.259 28 P CA 0.065 63.148 63.100 -0.028 0.000 0.794 28 P CB 1.195 32.912 31.700 0.028 0.000 0.940 29 T N -0.730 113.851 114.554 0.045 0.000 2.841 29 T HA 0.525 4.875 4.350 -0.000 0.000 0.296 29 T C 0.187 174.913 174.700 0.044 0.000 1.166 29 T CA -0.807 61.314 62.100 0.035 0.000 1.007 29 T CB 1.050 69.833 68.868 -0.141 0.000 1.253 29 T HN 0.144 nan 8.240 nan 0.000 0.511 30 M N 1.433 121.065 119.600 0.054 0.000 2.576 30 M HA 0.389 4.869 4.480 -0.000 0.000 0.322 30 M C 1.103 177.464 176.300 0.101 0.000 1.184 30 M CA 0.063 55.396 55.300 0.054 0.000 0.967 30 M CB -0.105 32.489 32.600 -0.010 0.000 1.372 30 M HN 1.262 nan 8.290 nan 0.000 0.509 31 G N 1.777 110.556 108.800 -0.035 0.000 2.741 31 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.222 31 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.222 31 G C 0.074 174.943 174.900 -0.053 0.000 1.364 31 G CA -0.079 44.984 45.100 -0.061 0.000 0.866 31 G HN 0.741 nan 8.290 nan 0.000 0.555 32 N N -1.213 117.469 118.700 -0.031 0.000 2.696 32 N HA -0.177 4.563 4.740 -0.000 0.000 0.256 32 N C 0.330 175.828 175.510 -0.021 0.000 1.031 32 N CA 0.688 53.732 53.050 -0.010 0.000 0.730 32 N CB -1.045 37.436 38.487 -0.009 0.000 0.894 32 N HN 0.794 nan 8.380 nan 0.000 0.544 33 L N 1.650 122.801 121.223 -0.121 0.000 2.426 33 L HA 0.254 4.594 4.340 -0.000 0.000 0.271 33 L C 0.995 177.913 176.870 0.080 0.000 1.169 33 L CA -0.155 54.581 54.840 -0.173 0.000 0.836 33 L CB 0.519 42.419 42.059 -0.266 0.000 1.112 33 L HN 0.406 nan 8.230 nan 0.000 0.465 34 H N -1.056 118.234 119.070 0.366 0.000 2.927 34 H HA 0.332 4.888 4.556 -0.000 0.000 0.316 34 H C 0.278 175.647 175.328 0.068 0.000 1.403 34 H CA -0.964 55.167 56.048 0.139 0.000 1.288 34 H CB 0.496 30.301 29.762 0.071 0.000 1.944 34 H HN 0.384 nan 8.280 nan 0.000 0.629 35 E N 0.135 120.489 120.200 0.257 0.000 2.204 35 E HA -0.031 4.319 4.350 -0.000 0.000 0.195 35 E C 2.138 178.811 176.600 0.121 0.000 0.990 35 E CA 1.717 58.187 56.400 0.116 0.000 0.821 35 E CB -0.816 28.935 29.700 0.084 0.000 0.750 35 E HN 0.810 nan 8.360 nan 0.000 0.477 36 G N -0.681 108.298 108.800 0.298 0.000 2.421 36 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.216 36 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.216 36 G C 1.219 176.107 174.900 -0.020 0.000 1.171 36 G CA 1.196 46.379 45.100 0.138 0.000 0.775 36 G HN 0.432 nan 8.290 nan 0.000 0.543 37 H N -0.396 118.614 119.070 -0.099 0.000 2.352 37 H HA -0.019 4.537 4.556 -0.000 0.000 0.299 37 H C 2.751 177.992 175.328 -0.145 0.000 1.097 37 H CA 1.523 57.465 56.048 -0.177 0.000 1.311 37 H CB -0.018 29.561 29.762 -0.305 0.000 1.377 37 H HN 0.164 nan 8.280 nan 0.000 0.504 38 M N 0.407 119.964 119.600 -0.073 0.000 2.213 38 M HA -0.130 4.350 4.480 -0.000 0.000 0.263 38 M C 2.464 178.676 176.300 -0.146 0.000 1.062 38 M CA 1.691 56.818 55.300 -0.289 0.000 1.105 38 M CB -1.168 31.012 32.600 -0.700 0.000 1.385 38 M HN 0.494 nan 8.290 nan 0.000 0.417 39 T N -1.351 113.174 114.554 -0.048 0.000 2.821 39 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 39 T C 1.889 176.597 174.700 0.014 0.000 1.046 39 T CA 0.811 62.916 62.100 0.008 0.000 1.139 39 T CB -0.453 68.431 68.868 0.028 0.000 0.871 39 T HN 0.157 nan 8.240 nan 0.000 0.454 40 L N 1.118 122.345 121.223 0.007 0.000 2.042 40 L HA -0.003 4.337 4.340 -0.000 0.000 0.210 40 L C 2.964 179.832 176.870 -0.003 0.000 1.076 40 L CA 1.186 56.028 54.840 0.003 0.000 0.749 40 L CB -0.850 41.208 42.059 -0.001 0.000 0.893 40 L HN 0.173 nan 8.230 nan 0.000 0.432 41 V N -0.482 119.430 119.914 -0.003 0.000 2.295 41 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 41 V C 2.186 178.299 176.094 0.032 0.000 1.049 41 V CA 1.820 64.125 62.300 0.009 0.000 1.024 41 V CB -0.640 31.193 31.823 0.016 0.000 0.648 41 V HN 0.419 nan 8.190 nan 0.000 0.447 42 D N -0.172 120.264 120.400 0.059 0.000 2.104 42 D HA -0.217 4.423 4.640 -0.000 0.000 0.194 42 D C 2.154 178.476 176.300 0.036 0.000 0.994 42 D CA 1.726 55.771 54.000 0.075 0.000 0.830 42 D CB -0.235 40.627 40.800 0.103 0.000 0.959 42 D HN 0.535 nan 8.370 nan 0.000 0.452 43 E N 0.995 121.210 120.200 0.026 0.000 2.058 43 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 43 E C 1.898 178.498 176.600 0.000 0.000 0.997 43 E CA 1.641 58.050 56.400 0.014 0.000 0.801 43 E CB -0.391 29.319 29.700 0.016 0.000 0.746 43 E HN 0.172 nan 8.360 nan 0.000 0.450 44 A N 0.323 123.138 122.820 -0.009 0.000 1.972 44 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 44 A C 2.137 179.702 177.584 -0.031 0.000 1.169 44 A CA 1.908 53.930 52.037 -0.025 0.000 0.635 44 A CB -0.555 18.423 19.000 -0.037 0.000 0.810 44 A HN 0.173 nan 8.150 nan 0.000 0.446 45 K N 0.174 120.562 120.400 -0.020 0.000 2.209 45 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 45 K C 1.900 178.484 176.600 -0.028 0.000 1.048 45 K CA 1.806 58.076 56.287 -0.028 0.000 0.940 45 K CB -0.605 31.889 32.500 -0.010 0.000 0.729 45 K HN 0.623 nan 8.250 nan 0.000 0.451 46 T N -2.830 111.714 114.554 -0.017 0.000 3.118 46 T HA 0.054 4.404 4.350 -0.000 0.000 0.260 46 T C 1.540 176.227 174.700 -0.022 0.000 1.139 46 T CA 0.429 62.519 62.100 -0.016 0.000 1.085 46 T CB -0.049 68.817 68.868 -0.005 0.000 0.934 46 T HN 0.157 nan 8.240 nan 0.000 0.518 47 R N 0.101 120.584 120.500 -0.030 0.000 2.446 47 R HA 0.681 5.021 4.340 -0.000 0.000 0.254 47 R C 0.352 176.624 176.300 -0.047 0.000 0.918 47 R CA 0.264 56.345 56.100 -0.032 0.000 1.069 47 R CB 1.044 31.329 30.300 -0.026 0.000 1.194 47 R HN 0.444 nan 8.270 nan 0.000 0.534 48 A N -0.311 122.472 122.820 -0.062 0.000 2.581 48 A HA 0.294 4.614 4.320 -0.000 0.000 0.290 48 A C -0.805 176.713 177.584 -0.109 0.000 1.119 48 A CA -0.763 51.223 52.037 -0.086 0.000 0.670 48 A CB 1.001 19.941 19.000 -0.100 0.000 1.280 48 A HN -0.058 nan 8.150 nan 0.000 0.425 49 D N -0.641 119.672 120.400 -0.144 0.000 2.137 49 D HA 0.094 4.734 4.640 -0.000 0.000 0.202 49 D C 0.908 177.051 176.300 -0.262 0.000 0.970 49 D CA 2.418 56.311 54.000 -0.178 0.000 0.837 49 D CB 0.050 40.739 40.800 -0.184 0.000 0.981 49 D HN 0.712 nan 8.370 nan 0.000 0.475 50 V N -1.400 118.294 119.914 -0.367 0.000 2.876 50 V HA 0.635 4.755 4.120 -0.000 0.000 0.312 50 V C -0.395 175.500 176.094 -0.332 0.000 1.085 50 V CA -0.994 61.003 62.300 -0.504 0.000 0.945 50 V CB 2.535 33.666 31.823 -1.154 0.000 1.017 50 V HN -0.242 nan 8.190 nan 0.000 0.428 51 V N 3.858 123.639 119.914 -0.222 0.000 2.448 51 V HA 0.522 4.642 4.120 -0.000 0.000 0.295 51 V C -0.109 175.971 176.094 -0.025 0.000 1.025 51 V CA -0.525 61.715 62.300 -0.100 0.000 0.859 51 V CB 1.737 33.528 31.823 -0.054 0.000 0.988 51 V HN 0.800 nan 8.190 nan 0.000 0.431 52 V N 5.857 125.787 119.914 0.026 0.000 2.370 52 V HA 0.443 4.563 4.120 -0.000 0.000 0.279 52 V C -0.056 176.084 176.094 0.078 0.000 1.029 52 V CA -0.485 61.880 62.300 0.108 0.000 0.870 52 V CB 1.698 33.609 31.823 0.148 0.000 0.984 52 V HN 0.612 nan 8.190 nan 0.000 0.451 53 V N 4.355 124.323 119.914 0.090 0.000 2.435 53 V HA 0.541 4.661 4.120 -0.000 0.000 0.290 53 V C 0.419 176.573 176.094 0.100 0.000 1.030 53 V CA -0.451 61.885 62.300 0.059 0.000 0.881 53 V CB 2.080 33.921 31.823 0.029 0.000 0.983 53 V HN 1.005 nan 8.190 nan 0.000 0.445 54 T N 2.993 117.603 114.554 0.092 0.000 2.867 54 T HA 0.794 5.144 4.350 -0.000 0.000 0.282 54 T C -0.654 174.076 174.700 0.050 0.000 1.000 54 T CA -0.534 61.640 62.100 0.123 0.000 1.042 54 T CB 1.266 70.249 68.868 0.192 0.000 0.973 54 T HN 0.396 nan 8.240 nan 0.000 0.465 55 I N 3.446 124.028 120.570 0.019 0.000 2.439 55 I HA 0.558 4.728 4.170 -0.000 0.000 0.283 55 I C -1.401 174.765 176.117 0.082 0.000 1.023 55 I CA -0.759 60.551 61.300 0.016 0.000 1.100 55 I CB 1.423 39.412 38.000 -0.018 0.000 1.238 55 I HN 0.696 nan 8.210 nan 0.000 0.445 56 F N 6.861 126.765 119.950 -0.077 0.000 2.749 56 F HA 0.366 4.893 4.527 -0.000 0.000 0.339 56 F C -1.254 174.533 175.800 -0.022 0.000 1.211 56 F CA -0.656 57.295 58.000 -0.082 0.000 1.099 56 F CB 1.213 40.141 39.000 -0.121 0.000 1.359 56 F HN -0.007 nan 8.300 nan 0.000 0.549 57 V N 5.411 125.005 119.914 -0.534 0.000 2.387 57 V HA 0.129 4.249 4.120 -0.000 0.000 0.260 57 V C 0.035 175.595 176.094 -0.891 0.000 1.054 57 V CA -0.286 61.710 62.300 -0.508 0.000 0.967 57 V CB 0.424 32.028 31.823 -0.364 0.000 1.036 57 V HN 0.641 nan 8.190 nan 0.000 0.481 58 N N 8.458 126.867 118.700 -0.486 0.000 2.437 58 N HA 0.296 5.036 4.740 -0.000 0.000 0.243 58 N C -1.433 174.114 175.510 0.061 0.000 1.041 58 N CA -2.165 50.695 53.050 -0.316 0.000 0.940 58 N CB 1.694 40.237 38.487 0.094 0.000 1.133 58 N HN 0.204 nan 8.380 nan 0.000 0.506 59 P HA -0.125 nan 4.420 nan 0.000 0.222 59 P C 1.325 178.690 177.300 0.109 0.000 1.147 59 P CA 0.402 63.526 63.100 0.039 0.000 0.790 59 P CB 0.342 32.028 31.700 -0.025 0.000 0.780 60 L N 0.600 121.862 121.223 0.064 0.000 2.275 60 L HA -0.103 4.237 4.340 -0.000 0.000 0.215 60 L C 2.086 178.972 176.870 0.027 0.000 1.119 60 L CA 1.715 56.543 54.840 -0.021 0.000 0.790 60 L CB -1.240 40.769 42.059 -0.083 0.000 0.919 60 L HN 0.050 nan 8.230 nan 0.000 0.443 61 Q N -2.261 117.585 119.800 0.076 0.000 2.360 61 Q HA 0.020 4.360 4.340 -0.000 0.000 0.202 61 Q C -0.349 175.641 176.000 -0.017 0.000 0.915 61 Q CA -0.030 55.751 55.803 -0.037 0.000 0.943 61 Q CB -0.176 28.451 28.738 -0.186 0.000 1.064 61 Q HN 0.348 nan 8.270 nan 0.000 0.511 62 F N 3.224 123.177 119.950 0.004 0.000 2.361 62 F HA 0.157 4.684 4.527 -0.000 0.000 0.364 62 F C 1.206 177.012 175.800 0.010 0.000 1.120 62 F CA -0.787 57.219 58.000 0.010 0.000 1.102 62 F CB 1.280 40.269 39.000 -0.018 0.000 1.183 62 F HN 0.145 nan 8.300 nan 0.000 0.476 63 E N 3.424 123.693 120.200 0.115 0.000 2.442 63 E HA -0.005 4.345 4.350 -0.000 0.000 0.195 63 E C -0.048 176.617 176.600 0.110 0.000 1.030 63 E CA 0.364 56.815 56.400 0.084 0.000 0.869 63 E CB 0.183 29.906 29.700 0.039 0.000 0.857 63 E HN 0.528 nan 8.360 nan 0.000 0.505 64 R N 1.327 121.928 120.500 0.169 0.000 2.310 64 R HA 0.303 4.643 4.340 -0.000 0.000 0.324 64 R C -2.072 174.337 176.300 0.183 0.000 0.955 64 R CA -1.963 54.240 56.100 0.171 0.000 0.830 64 R CB 1.514 31.938 30.300 0.206 0.000 1.154 64 R HN -0.121 nan 8.270 nan 0.000 0.458 65 P HA -0.170 nan 4.420 nan 0.000 0.220 65 P C 0.584 177.919 177.300 0.059 0.000 1.148 65 P CA 1.104 64.239 63.100 0.058 0.000 0.803 65 P CB 0.338 32.055 31.700 0.028 0.000 0.782 66 D N -0.984 119.480 120.400 0.107 0.000 2.149 66 D HA -0.151 4.489 4.640 -0.000 0.000 0.201 66 D C 1.687 178.127 176.300 0.232 0.000 0.972 66 D CA 0.963 55.055 54.000 0.154 0.000 0.835 66 D CB -0.570 40.307 40.800 0.129 0.000 0.966 66 D HN -0.031 nan 8.370 nan 0.000 0.476 67 D N -0.587 119.971 120.400 0.263 0.000 2.097 67 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 67 D C 2.105 178.607 176.300 0.336 0.000 0.984 67 D CA 0.516 54.771 54.000 0.425 0.000 0.826 67 D CB -0.316 40.809 40.800 0.541 0.000 0.973 67 D HN 0.176 nan 8.370 nan 0.000 0.460 68 L N 0.772 122.005 121.223 0.017 0.000 2.012 68 L HA -0.066 4.274 4.340 -0.000 0.000 0.210 68 L C 2.240 178.941 176.870 -0.282 0.000 1.073 68 L CA 2.335 56.826 54.840 -0.582 0.000 0.748 68 L CB -1.156 40.559 42.059 -0.573 0.000 0.891 68 L HN 0.079 nan 8.230 nan 0.000 0.431 69 A N -1.579 121.132 122.820 -0.181 0.000 1.940 69 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 69 A C 1.906 179.299 177.584 -0.319 0.000 1.176 69 A CA 2.056 53.929 52.037 -0.273 0.000 0.631 69 A CB -0.953 17.836 19.000 -0.352 0.000 0.814 69 A HN 0.738 nan 8.150 nan 0.000 0.446 70 H N -4.009 115.075 119.070 0.023 0.000 2.586 70 H HA 0.238 4.794 4.556 -0.000 0.000 0.273 70 H C -0.149 175.304 175.328 0.208 0.000 0.997 70 H CA -0.304 55.773 56.048 0.048 0.000 1.177 70 H CB 0.015 29.724 29.762 -0.089 0.000 1.471 70 H HN 0.549 nan 8.280 nan 0.000 0.538 71 Y N 3.793 124.216 120.300 0.205 0.000 2.610 71 Y HA 0.052 4.602 4.550 -0.000 0.000 0.332 71 Y C -2.139 173.856 175.900 0.159 0.000 1.201 71 Y CA -2.625 55.631 58.100 0.259 0.000 1.465 71 Y CB 0.602 39.133 38.460 0.118 0.000 1.283 71 Y HN 0.075 nan 8.280 nan 0.000 0.563 72 P HA 0.132 nan 4.420 nan 0.000 0.276 72 P C -1.291 176.041 177.300 0.053 0.000 1.230 72 P CA -0.124 62.955 63.100 -0.036 0.000 0.776 72 P CB 0.819 32.440 31.700 -0.132 0.000 0.888 73 R N 2.027 122.561 120.500 0.057 0.000 2.388 73 R HA 0.438 4.778 4.340 -0.000 0.000 0.314 73 R C 0.159 176.477 176.300 0.030 0.000 0.959 73 R CA -0.502 55.630 56.100 0.054 0.000 0.851 73 R CB 0.267 30.591 30.300 0.041 0.000 1.168 73 R HN 0.500 nan 8.270 nan 0.000 0.472 74 T N -0.681 113.887 114.554 0.023 0.000 3.866 74 T HA 0.074 4.424 4.350 -0.000 0.000 0.241 74 T C 0.849 175.554 174.700 0.010 0.000 1.017 74 T CA -0.504 61.605 62.100 0.015 0.000 1.300 74 T CB 0.018 68.894 68.868 0.014 0.000 0.968 74 T HN 0.233 nan 8.240 nan 0.000 0.595 75 L N 2.166 123.394 121.223 0.010 0.000 2.012 75 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 75 L C 2.750 179.624 176.870 0.006 0.000 1.073 75 L CA 2.431 57.274 54.840 0.004 0.000 0.748 75 L CB -0.616 41.445 42.059 0.004 0.000 0.891 75 L HN 0.695 nan 8.230 nan 0.000 0.431 76 Q N -1.274 118.532 119.800 0.010 0.000 2.084 76 Q HA -0.256 4.084 4.340 -0.000 0.000 0.202 76 Q C 1.796 177.805 176.000 0.016 0.000 0.978 76 Q CA 1.893 57.704 55.803 0.013 0.000 0.844 76 Q CB -0.623 28.123 28.738 0.014 0.000 0.898 76 Q HN 0.480 nan 8.270 nan 0.000 0.426 77 E N 1.557 121.766 120.200 0.015 0.000 2.077 77 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 77 E C 1.752 178.361 176.600 0.016 0.000 0.989 77 E CA 1.553 57.964 56.400 0.019 0.000 0.800 77 E CB -0.177 29.535 29.700 0.020 0.000 0.746 77 E HN 0.444 nan 8.360 nan 0.000 0.452 78 D N -0.141 120.261 120.400 0.003 0.000 2.104 78 D HA -0.153 4.487 4.640 -0.000 0.000 0.194 78 D C 1.949 178.249 176.300 0.001 0.000 0.994 78 D CA 1.072 55.063 54.000 -0.015 0.000 0.830 78 D CB -0.622 40.156 40.800 -0.037 0.000 0.959 78 D HN 0.230 nan 8.370 nan 0.000 0.452 79 C N 1.288 120.594 119.300 0.010 0.000 2.429 79 C HA -0.068 4.392 4.460 -0.000 0.000 0.277 79 C C 2.505 177.516 174.990 0.035 0.000 1.262 79 C CA 0.348 59.380 59.018 0.023 0.000 1.733 79 C CB -0.605 27.149 27.740 0.024 0.000 2.010 79 C HN 0.358 nan 8.230 nan 0.000 0.483 80 E N 1.210 121.431 120.200 0.034 0.000 2.110 80 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 80 E C 2.070 178.706 176.600 0.060 0.000 0.988 80 E CA 1.100 57.525 56.400 0.042 0.000 0.804 80 E CB -0.356 29.365 29.700 0.035 0.000 0.745 80 E HN 0.670 nan 8.360 nan 0.000 0.458 81 K N 0.584 121.023 120.400 0.065 0.000 2.057 81 K HA -0.052 4.268 4.320 -0.000 0.000 0.207 81 K C 2.381 179.073 176.600 0.154 0.000 1.049 81 K CA 0.785 57.138 56.287 0.110 0.000 0.931 81 K CB -0.178 32.364 32.500 0.071 0.000 0.714 81 K HN 0.067 nan 8.250 nan 0.000 0.440 82 L N 0.741 122.018 121.223 0.090 0.000 2.131 82 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 82 L C 2.275 179.211 176.870 0.110 0.000 1.092 82 L CA 1.079 55.977 54.840 0.098 0.000 0.759 82 L CB -0.639 41.451 42.059 0.051 0.000 0.903 82 L HN 0.225 nan 8.230 nan 0.000 0.435 83 T N -0.661 113.942 114.554 0.082 0.000 2.833 83 T HA -0.177 4.173 4.350 -0.000 0.000 0.269 83 T C 1.953 176.683 174.700 0.049 0.000 1.054 83 T CA 1.214 63.351 62.100 0.061 0.000 1.135 83 T CB -0.137 68.759 68.868 0.046 0.000 0.869 83 T HN 0.321 nan 8.240 nan 0.000 0.466 84 R N -0.158 120.379 120.500 0.060 0.000 2.240 84 R HA 0.088 4.428 4.340 -0.000 0.000 0.203 84 R C 1.582 177.780 176.300 -0.171 0.000 1.011 84 R CA 0.582 56.662 56.100 -0.034 0.000 1.007 84 R CB 0.047 30.325 30.300 -0.037 0.000 0.911 84 R HN 0.512 nan 8.270 nan 0.000 0.468 85 H N -0.895 118.186 119.070 0.017 0.000 2.549 85 H HA 0.156 4.712 4.556 -0.000 0.000 0.279 85 H C 0.950 176.283 175.328 0.009 0.000 1.018 85 H CA 0.669 56.726 56.048 0.015 0.000 1.175 85 H CB 1.148 30.921 29.762 0.019 0.000 1.485 85 H HN 0.411 nan 8.280 nan 0.000 0.543 86 G N 1.372 110.211 108.800 0.066 0.000 2.143 86 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.248 86 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.248 86 G C 0.614 175.538 174.900 0.039 0.000 0.991 86 G CA 0.248 45.369 45.100 0.035 0.000 0.689 86 G HN 0.648 nan 8.290 nan 0.000 0.522 87 A N -0.327 122.531 122.820 0.062 0.000 2.555 87 A HA 0.433 4.753 4.320 -0.000 0.000 0.233 87 A C 1.228 178.847 177.584 0.058 0.000 1.060 87 A CA 1.141 53.209 52.037 0.052 0.000 0.759 87 A CB 0.284 19.322 19.000 0.064 0.000 0.995 87 A HN 0.317 nan 8.150 nan 0.000 0.506 88 D N -0.463 119.973 120.400 0.060 0.000 2.338 88 D HA 0.195 4.835 4.640 -0.000 0.000 0.208 88 D C -0.214 176.234 176.300 0.247 0.000 0.997 88 D CA 0.720 54.788 54.000 0.114 0.000 0.880 88 D CB 0.438 41.230 40.800 -0.012 0.000 0.980 88 D HN 0.357 nan 8.370 nan 0.000 0.509 89 L N 0.612 121.974 121.223 0.231 0.000 2.513 89 L HA 0.337 4.677 4.340 -0.000 0.000 0.261 89 L C -1.806 175.170 176.870 0.176 0.000 0.945 89 L CA -0.714 54.273 54.840 0.244 0.000 0.848 89 L CB 2.366 44.649 42.059 0.373 0.000 1.334 89 L HN -0.354 nan 8.230 nan 0.000 0.407 90 V N 4.719 124.723 119.914 0.149 0.000 2.417 90 V HA 0.461 4.581 4.120 -0.000 0.000 0.291 90 V C -0.862 175.348 176.094 0.194 0.000 1.024 90 V CA -0.372 62.009 62.300 0.134 0.000 0.861 90 V CB 1.378 33.249 31.823 0.079 0.000 0.985 90 V HN 0.630 nan 8.190 nan 0.000 0.436 91 F N 5.126 125.092 119.950 0.026 0.000 2.388 91 F HA 0.759 5.286 4.527 -0.000 0.000 0.358 91 F C 0.251 176.055 175.800 0.008 0.000 1.122 91 F CA -1.323 56.681 58.000 0.006 0.000 1.056 91 F CB 1.147 40.146 39.000 -0.002 0.000 1.155 91 F HN 0.500 nan 8.300 nan 0.000 0.461 92 A N 8.848 131.457 122.820 -0.351 0.000 2.978 92 A HA 0.510 4.830 4.320 -0.000 0.000 0.341 92 A C -2.884 174.455 177.584 -0.409 0.000 1.105 92 A CA -1.278 50.570 52.037 -0.316 0.000 0.819 92 A CB -0.309 18.629 19.000 -0.103 0.000 1.080 92 A HN 0.494 nan 8.150 nan 0.000 0.476 93 P HA 0.459 nan 4.420 nan 0.000 0.281 93 P C 0.039 177.216 177.300 -0.204 0.000 1.249 93 P CA -0.075 62.702 63.100 -0.538 0.000 0.810 93 P CB 1.512 32.687 31.700 -0.875 0.000 1.008 94 A N 1.986 124.739 122.820 -0.111 0.000 2.371 94 A HA 0.432 4.752 4.320 -0.000 0.000 0.257 94 A C 1.689 179.311 177.584 0.063 0.000 1.089 94 A CA 0.179 52.226 52.037 0.016 0.000 0.794 94 A CB -0.222 18.781 19.000 0.005 0.000 1.029 94 A HN 0.593 nan 8.150 nan 0.000 0.488 95 A N 2.089 125.067 122.820 0.263 0.000 1.948 95 A HA 0.055 4.375 4.320 -0.000 0.000 0.220 95 A C 2.256 179.939 177.584 0.166 0.000 1.177 95 A CA 2.421 54.668 52.037 0.350 0.000 0.636 95 A CB -0.884 18.307 19.000 0.319 0.000 0.815 95 A HN 1.725 nan 8.150 nan 0.000 0.449 96 A N -0.659 122.222 122.820 0.101 0.000 2.067 96 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 96 A C 1.627 179.232 177.584 0.035 0.000 1.158 96 A CA 1.717 53.800 52.037 0.076 0.000 0.661 96 A CB -0.350 18.681 19.000 0.052 0.000 0.801 96 A HN 0.453 nan 8.150 nan 0.000 0.452 97 D N -0.400 119.991 120.400 -0.014 0.000 2.213 97 D HA -0.003 4.637 4.640 -0.000 0.000 0.205 97 D C 1.764 177.992 176.300 -0.120 0.000 0.961 97 D CA 0.514 54.483 54.000 -0.051 0.000 0.853 97 D CB -0.058 40.707 40.800 -0.058 0.000 0.967 97 D HN 0.310 nan 8.370 nan 0.000 0.496 98 I N -0.218 120.196 120.570 -0.260 0.000 2.406 98 I HA -0.163 4.007 4.170 -0.000 0.000 0.249 98 I C 0.163 176.003 176.117 -0.460 0.000 1.122 98 I CA 1.061 62.050 61.300 -0.518 0.000 1.431 98 I CB -0.336 37.042 38.000 -1.036 0.000 1.087 98 I HN -0.012 nan 8.210 nan 0.000 0.424 99 Y N 0.673 120.994 120.300 0.035 0.000 2.511 99 Y HA 0.332 4.882 4.550 -0.000 0.000 0.356 99 Y C -1.636 174.292 175.900 0.047 0.000 1.002 99 Y CA -2.908 55.227 58.100 0.059 0.000 1.127 99 Y CB -0.197 38.322 38.460 0.098 0.000 1.137 99 Y HN 0.029 nan 8.280 nan 0.000 0.652 100 P HA -0.131 nan 4.420 nan 0.000 0.219 100 P C 1.126 178.479 177.300 0.089 0.000 1.146 100 P CA 1.525 64.679 63.100 0.091 0.000 0.808 100 P CB 0.468 32.202 31.700 0.057 0.000 0.779 101 A N -1.275 121.605 122.820 0.100 0.000 2.460 101 A HA 0.583 4.903 4.320 -0.000 0.000 0.258 101 A C 1.063 178.691 177.584 0.073 0.000 1.300 101 A CA 0.299 52.381 52.037 0.075 0.000 0.913 101 A CB -0.892 18.146 19.000 0.064 0.000 1.031 101 A HN 0.322 nan 8.150 nan 0.000 0.512 102 G N -0.776 108.083 108.800 0.099 0.000 2.693 102 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.226 102 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.226 102 G C 0.483 175.387 174.900 0.006 0.000 1.354 102 G CA -0.062 45.074 45.100 0.060 0.000 0.873 102 G HN 0.534 nan 8.290 nan 0.000 0.562 103 L N 0.124 121.307 121.223 -0.066 0.000 2.513 103 L HA 0.174 4.514 4.340 -0.000 0.000 0.222 103 L C 2.594 179.425 176.870 -0.064 0.000 1.096 103 L CA 1.185 55.934 54.840 -0.150 0.000 0.857 103 L CB -0.315 41.619 42.059 -0.209 0.000 1.026 103 L HN 0.718 nan 8.230 nan 0.000 0.469 104 E N 1.060 121.246 120.200 -0.024 0.000 2.118 104 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 104 E C 1.322 177.940 176.600 0.030 0.000 0.992 104 E CA 1.153 57.552 56.400 -0.002 0.000 0.804 104 E CB -0.025 29.678 29.700 0.005 0.000 0.741 104 E HN 0.295 nan 8.360 nan 0.000 0.458 105 K N 0.234 120.659 120.400 0.042 0.000 2.438 105 K HA 0.116 4.436 4.320 -0.000 0.000 0.205 105 K C 0.022 176.673 176.600 0.085 0.000 1.033 105 K CA -0.258 56.067 56.287 0.064 0.000 1.089 105 K CB 0.665 33.195 32.500 0.050 0.000 0.857 105 K HN -0.024 nan 8.250 nan 0.000 0.522 106 Q N 1.868 121.722 119.800 0.090 0.000 2.297 106 Q HA 0.040 4.380 4.340 -0.000 0.000 0.267 106 Q C -0.640 175.465 176.000 0.176 0.000 1.006 106 Q CA 0.544 56.423 55.803 0.126 0.000 0.896 106 Q CB 0.681 29.469 28.738 0.083 0.000 1.186 106 Q HN -0.045 nan 8.270 nan 0.000 0.392 107 T N 5.602 120.233 114.554 0.128 0.000 2.908 107 T HA 0.191 4.541 4.350 -0.000 0.000 0.301 107 T C -0.611 174.166 174.700 0.129 0.000 1.019 107 T CA 0.617 62.750 62.100 0.055 0.000 1.152 107 T CB -0.323 68.559 68.868 0.023 0.000 0.966 107 T HN 0.523 nan 8.240 nan 0.000 0.540 108 Y N 0.071 120.403 120.300 0.054 0.000 2.576 108 Y HA 0.786 5.335 4.550 -0.000 0.000 0.346 108 Y C -1.109 174.822 175.900 0.052 0.000 1.018 108 Y CA -1.668 56.464 58.100 0.054 0.000 1.050 108 Y CB 0.928 39.408 38.460 0.033 0.000 1.280 108 Y HN 0.274 nan 8.280 nan 0.000 0.474 109 V N 2.282 122.339 119.914 0.238 0.000 2.495 109 V HA 0.409 4.529 4.120 -0.000 0.000 0.298 109 V C -1.182 175.046 176.094 0.224 0.000 1.031 109 V CA -0.396 61.999 62.300 0.158 0.000 0.871 109 V CB 1.421 33.318 31.823 0.122 0.000 0.988 109 V HN 0.865 nan 8.190 nan 0.000 0.432 110 D N 3.240 123.756 120.400 0.192 0.000 2.646 110 D HA 0.492 5.132 4.640 -0.000 0.000 0.245 110 D C -1.018 175.332 176.300 0.084 0.000 1.099 110 D CA -0.406 53.688 54.000 0.157 0.000 0.849 110 D CB 2.451 43.375 40.800 0.206 0.000 1.448 110 D HN 0.234 nan 8.370 nan 0.000 0.489 111 V N 6.360 126.302 119.914 0.046 0.000 2.239 111 V HA 0.288 4.408 4.120 -0.000 0.000 0.267 111 V C -1.395 174.694 176.094 -0.007 0.000 1.056 111 V CA -1.091 61.212 62.300 0.003 0.000 0.830 111 V CB 1.133 32.932 31.823 -0.041 0.000 1.090 111 V HN 0.552 nan 8.190 nan 0.000 0.459 112 P HA -0.034 nan 4.420 nan 0.000 0.233 112 P C 1.362 178.654 177.300 -0.013 0.000 1.167 112 P CA 0.814 63.920 63.100 0.009 0.000 0.770 112 P CB 0.535 32.248 31.700 0.022 0.000 0.837 113 A N -0.263 122.540 122.820 -0.029 0.000 2.019 113 A HA -0.037 4.283 4.320 -0.000 0.000 0.219 113 A C 2.031 179.573 177.584 -0.070 0.000 1.164 113 A CA 1.267 53.278 52.037 -0.043 0.000 0.644 113 A CB -0.912 18.062 19.000 -0.043 0.000 0.805 113 A HN 0.251 nan 8.150 nan 0.000 0.449 114 L N -1.618 119.544 121.223 -0.102 0.000 3.327 114 L HA 0.050 4.390 4.340 -0.000 0.000 0.299 114 L C 2.027 178.781 176.870 -0.194 0.000 1.201 114 L CA 0.761 55.500 54.840 -0.168 0.000 1.059 114 L CB 0.419 42.334 42.059 -0.239 0.000 1.488 114 L HN 0.378 nan 8.230 nan 0.000 0.609 115 S N -1.469 114.174 115.700 -0.095 0.000 2.496 115 S HA -0.073 4.397 4.470 -0.000 0.000 0.224 115 S C 1.576 176.270 174.600 0.157 0.000 0.996 115 S CA 1.028 59.248 58.200 0.034 0.000 0.927 115 S CB -0.324 62.924 63.200 0.080 0.000 0.774 115 S HN 0.443 nan 8.310 nan 0.000 0.524 116 T N -0.110 114.487 114.554 0.070 0.000 3.040 116 T HA 0.456 4.806 4.350 -0.000 0.000 0.266 116 T C 0.563 175.292 174.700 0.049 0.000 1.005 116 T CA -0.456 61.689 62.100 0.074 0.000 0.906 116 T CB -0.604 68.292 68.868 0.046 0.000 1.082 116 T HN 0.625 nan 8.240 nan 0.000 0.531 117 I N -0.782 119.795 120.570 0.011 0.000 2.947 117 I HA 0.648 4.818 4.170 -0.000 0.000 0.314 117 I C 0.641 176.709 176.117 -0.083 0.000 1.028 117 I CA -1.547 59.726 61.300 -0.046 0.000 1.077 117 I CB 1.014 38.958 38.000 -0.093 0.000 1.274 117 I HN 0.049 nan 8.210 nan 0.000 0.485 118 L N -0.794 120.274 121.223 -0.258 0.000 6.079 118 L HA -0.339 4.001 4.340 -0.000 0.000 0.053 118 L C 1.830 178.667 176.870 -0.055 0.000 2.483 118 L CA 1.481 56.013 54.840 -0.513 0.000 1.581 118 L CB -1.400 40.348 42.059 -0.518 0.000 2.843 118 L HN 0.901 nan 8.230 nan 0.000 1.020 119 E N 0.607 120.854 120.200 0.078 0.000 2.204 119 E HA -0.093 4.257 4.350 -0.000 0.000 0.195 119 E C 1.729 178.462 176.600 0.222 0.000 0.990 119 E CA 1.747 58.263 56.400 0.195 0.000 0.821 119 E CB -0.356 29.499 29.700 0.257 0.000 0.750 119 E HN 0.607 nan 8.360 nan 0.000 0.477 120 G N -0.206 108.817 108.800 0.372 0.000 2.448 120 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.218 120 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.218 120 G C 1.619 176.618 174.900 0.165 0.000 1.135 120 G CA 0.607 45.922 45.100 0.358 0.000 0.784 120 G HN 0.406 nan 8.290 nan 0.000 0.543 121 A N 0.941 123.836 122.820 0.125 0.000 1.898 121 A HA 0.064 4.384 4.320 -0.000 0.000 0.216 121 A C 2.642 180.288 177.584 0.105 0.000 1.181 121 A CA 2.095 54.194 52.037 0.103 0.000 0.620 121 A CB -0.441 18.621 19.000 0.103 0.000 0.819 121 A HN 0.281 nan 8.150 nan 0.000 0.442 122 S N -0.508 115.264 115.700 0.119 0.000 2.428 122 S HA 0.012 4.482 4.470 -0.000 0.000 0.230 122 S C 0.973 175.602 174.600 0.049 0.000 1.014 122 S CA 0.586 58.847 58.200 0.101 0.000 0.957 122 S CB -0.033 63.237 63.200 0.117 0.000 0.784 122 S HN 0.546 nan 8.310 nan 0.000 0.499 123 R N 1.672 122.175 120.500 0.005 0.000 2.564 123 R HA 0.271 4.611 4.340 -0.000 0.000 0.282 123 R C -3.099 173.200 176.300 -0.003 0.000 1.573 123 R CA -1.734 54.334 56.100 -0.053 0.000 1.588 123 R CB 0.874 31.027 30.300 -0.245 0.000 1.154 123 R HN 0.175 nan 8.270 nan 0.000 0.606 124 P HA -0.003 nan 4.420 nan 0.000 0.268 124 P C 0.922 178.235 177.300 0.021 0.000 1.204 124 P CA 0.900 64.022 63.100 0.036 0.000 0.768 124 P CB 1.127 32.848 31.700 0.034 0.000 0.842 125 G N 2.270 111.079 108.800 0.015 0.000 2.284 125 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.247 125 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.247 125 G C 1.123 176.009 174.900 -0.025 0.000 1.012 125 G CA 0.798 45.888 45.100 -0.017 0.000 0.618 125 G HN 0.670 nan 8.290 nan 0.000 0.521 126 H N 0.062 119.044 119.070 -0.146 0.000 2.293 126 H HA 0.114 4.670 4.556 -0.000 0.000 0.300 126 H C 2.281 177.480 175.328 -0.216 0.000 1.082 126 H CA 2.398 58.289 56.048 -0.262 0.000 1.308 126 H CB -0.403 29.081 29.762 -0.465 0.000 1.375 126 H HN 0.414 nan 8.280 nan 0.000 0.495 127 F N 0.615 120.443 119.950 -0.202 0.000 2.325 127 F HA 0.035 4.562 4.527 -0.000 0.000 0.299 127 F C 2.823 178.511 175.800 -0.187 0.000 1.090 127 F CA 1.187 59.025 58.000 -0.271 0.000 1.392 127 F CB -0.450 38.490 39.000 -0.100 0.000 1.053 127 F HN 0.191 nan 8.300 nan 0.000 0.521 128 R N 0.485 121.007 120.500 0.037 0.000 2.096 128 R HA -0.116 4.223 4.340 -0.000 0.000 0.235 128 R C 2.445 178.744 176.300 -0.002 0.000 1.127 128 R CA 1.528 57.639 56.100 0.020 0.000 0.968 128 R CB -0.881 29.385 30.300 -0.055 0.000 0.861 128 R HN 0.342 nan 8.270 nan 0.000 0.440 129 G N 0.137 108.893 108.800 -0.072 0.000 2.422 129 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 129 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 129 G C 1.382 176.262 174.900 -0.032 0.000 1.146 129 G CA 0.809 45.882 45.100 -0.045 0.000 0.769 129 G HN 0.216 nan 8.290 nan 0.000 0.547 130 V N 1.937 121.772 119.914 -0.133 0.000 2.244 130 V HA -0.203 3.917 4.120 -0.000 0.000 0.244 130 V C 3.281 179.359 176.094 -0.026 0.000 1.042 130 V CA 2.424 64.675 62.300 -0.082 0.000 1.006 130 V CB -0.721 31.046 31.823 -0.094 0.000 0.641 130 V HN 0.590 nan 8.190 nan 0.000 0.446 131 S N -0.385 115.311 115.700 -0.006 0.000 2.383 131 S HA -0.240 4.230 4.470 -0.000 0.000 0.229 131 S C 1.911 176.522 174.600 0.018 0.000 1.030 131 S CA 1.978 60.170 58.200 -0.012 0.000 1.002 131 S CB -0.939 62.272 63.200 0.019 0.000 0.829 131 S HN 0.598 nan 8.310 nan 0.000 0.467 132 T N 2.431 117.031 114.554 0.076 0.000 2.674 132 T HA 0.031 4.381 4.350 -0.000 0.000 0.265 132 T C 1.712 176.477 174.700 0.108 0.000 1.039 132 T CA 1.383 63.560 62.100 0.128 0.000 1.150 132 T CB -0.498 68.489 68.868 0.198 0.000 0.864 132 T HN 0.342 nan 8.240 nan 0.000 0.427 133 I N 1.090 121.732 120.570 0.121 0.000 2.315 133 I HA -0.064 4.106 4.170 -0.000 0.000 0.248 133 I C 2.243 178.345 176.117 -0.026 0.000 1.117 133 I CA 0.886 62.255 61.300 0.115 0.000 1.404 133 I CB -0.371 37.764 38.000 0.225 0.000 1.071 133 I HN 0.025 nan 8.210 nan 0.000 0.419 134 V N -0.452 119.391 119.914 -0.119 0.000 2.358 134 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 134 V C 2.655 178.345 176.094 -0.674 0.000 1.047 134 V CA 1.896 63.957 62.300 -0.399 0.000 1.035 134 V CB -0.940 30.634 31.823 -0.414 0.000 0.658 134 V HN 0.560 nan 8.190 nan 0.000 0.452 135 S N -0.286 115.206 115.700 -0.346 0.000 2.359 135 S HA -0.306 4.164 4.470 -0.000 0.000 0.224 135 S C 2.148 176.735 174.600 -0.021 0.000 1.035 135 S CA 2.318 60.430 58.200 -0.146 0.000 1.018 135 S CB -0.273 62.984 63.200 0.097 0.000 0.876 135 S HN 0.612 nan 8.310 nan 0.000 0.448 136 K N 0.347 120.743 120.400 -0.007 0.000 2.057 136 K HA -0.004 4.316 4.320 -0.000 0.000 0.207 136 K C 2.155 178.766 176.600 0.019 0.000 1.049 136 K CA 1.462 57.766 56.287 0.028 0.000 0.931 136 K CB -0.301 32.208 32.500 0.015 0.000 0.714 136 K HN 0.423 nan 8.250 nan 0.000 0.440 137 L N 0.147 121.357 121.223 -0.023 0.000 2.046 137 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 137 L C 2.352 179.303 176.870 0.135 0.000 1.077 137 L CA 0.943 55.802 54.840 0.033 0.000 0.747 137 L CB -0.564 41.513 42.059 0.029 0.000 0.896 137 L HN 0.144 nan 8.230 nan 0.000 0.432 138 F N 0.809 120.730 119.950 -0.049 0.000 2.126 138 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 138 F C 2.489 178.294 175.800 0.007 0.000 1.096 138 F CA 0.971 58.906 58.000 -0.108 0.000 1.255 138 F CB -1.190 37.541 39.000 -0.448 0.000 0.997 138 F HN 0.209 nan 8.300 nan 0.000 0.479 139 N N 0.304 119.158 118.700 0.258 0.000 2.188 139 N HA -0.101 4.639 4.740 -0.000 0.000 0.184 139 N C 2.126 177.696 175.510 0.101 0.000 1.018 139 N CA 0.789 53.963 53.050 0.206 0.000 0.858 139 N CB -0.629 37.966 38.487 0.180 0.000 0.989 139 N HN 0.280 nan 8.380 nan 0.000 0.426 140 L N 0.122 121.378 121.223 0.055 0.000 2.109 140 L HA 0.026 4.366 4.340 -0.000 0.000 0.207 140 L C 1.781 178.622 176.870 -0.049 0.000 1.086 140 L CA 0.928 55.747 54.840 -0.035 0.000 0.760 140 L CB -0.074 41.920 42.059 -0.107 0.000 0.910 140 L HN 0.078 nan 8.230 nan 0.000 0.437 141 I N -1.884 118.690 120.570 0.006 0.000 3.790 141 I HA -0.035 4.135 4.170 -0.000 0.000 0.305 141 I C 0.420 176.565 176.117 0.046 0.000 1.253 141 I CA 0.072 61.379 61.300 0.011 0.000 1.355 141 I CB 0.310 38.326 38.000 0.027 0.000 1.137 141 I HN 0.157 nan 8.210 nan 0.000 0.435 142 Q N 1.409 121.250 119.800 0.067 0.000 2.439 142 Q HA -0.158 4.182 4.340 -0.000 0.000 0.325 142 Q C -2.154 173.852 176.000 0.010 0.000 1.372 142 Q CA -0.284 55.549 55.803 0.050 0.000 0.909 142 Q CB -1.578 27.192 28.738 0.052 0.000 1.167 142 Q HN 0.359 nan 8.270 nan 0.000 0.418 143 P HA -0.034 nan 4.420 nan 0.000 0.272 143 P C 0.027 177.278 177.300 -0.083 0.000 1.230 143 P CA -0.025 63.050 63.100 -0.043 0.000 0.788 143 P CB 0.722 32.399 31.700 -0.039 0.000 0.949 144 D N -0.393 119.969 120.400 -0.063 0.000 2.194 144 D HA 0.014 4.654 4.640 -0.000 0.000 0.204 144 D C 0.481 176.733 176.300 -0.081 0.000 0.964 144 D CA 1.162 55.122 54.000 -0.066 0.000 0.846 144 D CB 0.515 41.286 40.800 -0.048 0.000 0.962 144 D HN 0.101 nan 8.370 nan 0.000 0.490 145 V N -0.345 119.522 119.914 -0.077 0.000 2.971 145 V HA 0.659 4.779 4.120 -0.000 0.000 0.309 145 V C -1.799 174.263 176.094 -0.055 0.000 1.130 145 V CA -0.696 61.567 62.300 -0.063 0.000 0.964 145 V CB 2.140 33.939 31.823 -0.040 0.000 1.029 145 V HN 0.068 nan 8.190 nan 0.000 0.427 146 A N 4.483 127.294 122.820 -0.014 0.000 2.393 146 A HA 0.804 5.124 4.320 -0.000 0.000 0.306 146 A C -0.817 176.761 177.584 -0.009 0.000 1.050 146 A CA -0.413 51.629 52.037 0.008 0.000 0.724 146 A CB 1.421 20.554 19.000 0.222 0.000 1.248 146 A HN 1.002 nan 8.150 nan 0.000 0.424 147 C N 1.404 120.577 119.300 -0.211 0.000 2.382 147 C HA 0.880 5.340 4.460 -0.000 0.000 0.327 147 C C -0.533 174.212 174.990 -0.408 0.000 1.250 147 C CA -0.433 58.496 59.018 -0.149 0.000 1.707 147 C CB -0.434 27.254 27.740 -0.088 0.000 2.272 147 C HN 0.686 nan 8.230 nan 0.000 0.506 148 F N 0.380 120.362 119.950 0.053 0.000 2.613 148 F HA 0.637 5.164 4.527 -0.000 0.000 0.314 148 F C 0.695 176.520 175.800 0.041 0.000 1.075 148 F CA -0.394 57.639 58.000 0.054 0.000 0.945 148 F CB 1.359 40.389 39.000 0.049 0.000 1.310 148 F HN 0.720 nan 8.300 nan 0.000 0.467 149 G N 0.430 109.376 108.800 0.244 0.000 2.372 149 G HA2 0.275 4.235 3.960 -0.000 0.000 0.283 149 G HA3 0.275 4.235 3.960 -0.000 0.000 0.283 149 G C 0.256 175.242 174.900 0.142 0.000 1.177 149 G CA -0.306 44.884 45.100 0.150 0.000 0.842 149 G HN 0.828 nan 8.290 nan 0.000 0.503 150 E N 0.935 121.208 120.200 0.122 0.000 2.338 150 E HA -0.143 4.207 4.350 -0.000 0.000 0.197 150 E C 2.138 178.852 176.600 0.190 0.000 1.007 150 E CA 0.598 57.086 56.400 0.148 0.000 0.849 150 E CB 0.203 30.008 29.700 0.175 0.000 0.774 150 E HN 0.601 nan 8.360 nan 0.000 0.506 151 K N 1.333 121.813 120.400 0.134 0.000 2.089 151 K HA -0.162 4.157 4.320 -0.000 0.000 0.210 151 K C 0.226 176.901 176.600 0.125 0.000 1.048 151 K CA 1.443 57.792 56.287 0.104 0.000 0.926 151 K CB 0.150 32.691 32.500 0.068 0.000 0.714 151 K HN -0.041 nan 8.250 nan 0.000 0.448 152 D N 0.196 120.683 120.400 0.145 0.000 2.557 152 D HA 0.001 4.641 4.640 -0.000 0.000 0.236 152 D C -0.109 176.292 176.300 0.169 0.000 1.154 152 D CA -0.185 53.913 54.000 0.164 0.000 0.985 152 D CB 0.371 41.274 40.800 0.171 0.000 1.010 152 D HN 0.229 nan 8.370 nan 0.000 0.516 153 Y N 1.935 122.270 120.300 0.058 0.000 2.163 153 Y HA -0.248 4.302 4.550 -0.000 0.000 0.288 153 Y C 2.537 178.436 175.900 -0.003 0.000 1.136 153 Y CA 1.811 59.929 58.100 0.030 0.000 1.147 153 Y CB 0.356 38.831 38.460 0.024 0.000 0.987 153 Y HN 0.218 nan 8.280 nan 0.000 0.509 154 Q N -0.043 119.869 119.800 0.186 0.000 2.119 154 Q HA -0.276 4.064 4.340 -0.000 0.000 0.201 154 Q C 2.382 178.278 176.000 -0.172 0.000 0.972 154 Q CA 1.678 57.486 55.803 0.008 0.000 0.847 154 Q CB -0.212 28.550 28.738 0.039 0.000 0.903 154 Q HN 0.683 nan 8.270 nan 0.000 0.433 155 Q N 0.070 119.866 119.800 -0.007 0.000 2.096 155 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 155 Q C 2.090 177.961 176.000 -0.216 0.000 0.982 155 Q CA 1.597 57.382 55.803 -0.030 0.000 0.850 155 Q CB -0.210 28.653 28.738 0.209 0.000 0.901 155 Q HN 0.455 nan 8.270 nan 0.000 0.422 156 L N 0.670 121.774 121.223 -0.199 0.000 2.046 156 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 156 L C 2.256 178.959 176.870 -0.278 0.000 1.077 156 L CA 2.318 56.995 54.840 -0.270 0.000 0.747 156 L CB -0.915 41.026 42.059 -0.196 0.000 0.896 156 L HN 0.292 nan 8.230 nan 0.000 0.432 157 A N -0.776 121.877 122.820 -0.279 0.000 1.930 157 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 157 A C 2.325 179.778 177.584 -0.219 0.000 1.175 157 A CA 1.686 53.584 52.037 -0.232 0.000 0.627 157 A CB -0.920 17.957 19.000 -0.204 0.000 0.815 157 A HN 0.536 nan 8.150 nan 0.000 0.443 158 L N -0.433 120.619 121.223 -0.285 0.000 2.046 158 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 158 L C 2.104 178.846 176.870 -0.213 0.000 1.077 158 L CA 1.351 56.015 54.840 -0.294 0.000 0.747 158 L CB -0.167 41.608 42.059 -0.473 0.000 0.896 158 L HN 0.290 nan 8.230 nan 0.000 0.432 159 I N -0.170 120.246 120.570 -0.258 0.000 2.252 159 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 159 I C 2.661 178.717 176.117 -0.102 0.000 1.102 159 I CA 1.302 62.464 61.300 -0.230 0.000 1.385 159 I CB -1.228 36.470 38.000 -0.505 0.000 1.064 159 I HN 0.327 nan 8.210 nan 0.000 0.414 160 R N 0.789 121.217 120.500 -0.121 0.000 2.091 160 R HA -0.230 4.110 4.340 -0.000 0.000 0.238 160 R C 2.240 178.525 176.300 -0.026 0.000 1.136 160 R CA 1.576 57.643 56.100 -0.055 0.000 0.959 160 R CB -0.306 29.951 30.300 -0.071 0.000 0.856 160 R HN 0.172 nan 8.270 nan 0.000 0.437 161 K N 1.152 121.520 120.400 -0.053 0.000 2.057 161 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 161 K C 1.995 178.602 176.600 0.011 0.000 1.050 161 K CA 1.409 57.676 56.287 -0.032 0.000 0.935 161 K CB -0.205 32.258 32.500 -0.062 0.000 0.715 161 K HN 0.062 nan 8.250 nan 0.000 0.439 162 M N -0.155 119.458 119.600 0.022 0.000 2.108 162 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 162 M C 1.613 178.030 176.300 0.196 0.000 1.066 162 M CA 1.669 57.025 55.300 0.094 0.000 1.107 162 M CB -0.014 32.638 32.600 0.087 0.000 1.356 162 M HN 0.058 nan 8.290 nan 0.000 0.406 163 V N 0.710 120.742 119.914 0.198 0.000 2.358 163 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 163 V C 2.668 178.857 176.094 0.157 0.000 1.047 163 V CA 1.887 64.344 62.300 0.262 0.000 1.035 163 V CB -1.282 30.640 31.823 0.165 0.000 0.658 163 V HN 0.660 nan 8.190 nan 0.000 0.452 164 A N -0.207 122.662 122.820 0.081 0.000 1.898 164 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 164 A C 1.975 179.578 177.584 0.032 0.000 1.181 164 A CA 2.076 54.138 52.037 0.041 0.000 0.620 164 A CB -0.567 18.443 19.000 0.017 0.000 0.819 164 A HN 0.531 nan 8.150 nan 0.000 0.442 165 D N -0.930 119.492 120.400 0.038 0.000 2.162 165 D HA -0.028 4.612 4.640 -0.000 0.000 0.203 165 D C 1.536 177.841 176.300 0.009 0.000 0.967 165 D CA 0.917 54.929 54.000 0.021 0.000 0.840 165 D CB -0.116 40.698 40.800 0.024 0.000 0.972 165 D HN 0.249 nan 8.370 nan 0.000 0.482 166 M N -0.715 118.902 119.600 0.029 0.000 2.431 166 M HA 0.268 4.748 4.480 -0.000 0.000 0.237 166 M C 0.941 177.126 176.300 -0.193 0.000 1.130 166 M CA 0.098 55.364 55.300 -0.057 0.000 1.002 166 M CB 0.040 32.642 32.600 0.003 0.000 1.524 166 M HN 0.074 nan 8.290 nan 0.000 0.482 167 G N 0.821 109.564 108.800 -0.095 0.000 2.176 167 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.252 167 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.252 167 G C -0.406 174.399 174.900 -0.158 0.000 1.024 167 G CA -0.136 44.892 45.100 -0.119 0.000 0.755 167 G HN 0.444 nan 8.290 nan 0.000 0.507 168 Y N 0.383 120.685 120.300 0.004 0.000 2.377 168 Y HA 0.380 4.930 4.550 -0.000 0.000 0.330 168 Y C 0.924 176.785 175.900 -0.066 0.000 1.108 168 Y CA -0.372 57.711 58.100 -0.029 0.000 1.308 168 Y CB 1.073 39.511 38.460 -0.036 0.000 1.216 168 Y HN 0.133 nan 8.280 nan 0.000 0.518 169 D N 4.763 125.219 120.400 0.094 0.000 2.767 169 D HA 0.272 4.912 4.640 -0.000 0.000 0.241 169 D C -0.986 175.299 176.300 -0.025 0.000 1.187 169 D CA 0.168 54.179 54.000 0.020 0.000 0.999 169 D CB -0.789 40.014 40.800 0.006 0.000 1.042 169 D HN 0.406 nan 8.370 nan 0.000 0.510 170 I N 1.317 121.850 120.570 -0.062 0.000 2.534 170 I HA 0.223 4.393 4.170 -0.000 0.000 0.288 170 I C -0.119 175.934 176.117 -0.105 0.000 1.077 170 I CA -1.186 60.014 61.300 -0.167 0.000 1.051 170 I CB 1.882 39.607 38.000 -0.458 0.000 1.234 170 I HN -0.077 nan 8.210 nan 0.000 0.425 171 N N 6.901 125.555 118.700 -0.076 0.000 2.458 171 N HA 0.304 5.044 4.740 -0.000 0.000 0.270 171 N C -0.963 174.546 175.510 -0.002 0.000 1.102 171 N CA -0.168 52.864 53.050 -0.030 0.000 0.967 171 N CB 0.781 39.255 38.487 -0.022 0.000 1.078 171 N HN 0.356 nan 8.380 nan 0.000 0.471 172 I N 4.215 124.807 120.570 0.036 0.000 2.312 172 I HA 0.268 4.438 4.170 -0.000 0.000 0.290 172 I C -0.279 175.901 176.117 0.105 0.000 1.008 172 I CA -0.761 60.610 61.300 0.117 0.000 1.226 172 I CB 0.830 38.898 38.000 0.113 0.000 1.371 172 I HN 0.170 nan 8.210 nan 0.000 0.468 173 V N 5.488 125.487 119.914 0.141 0.000 2.495 173 V HA 0.655 4.775 4.120 -0.000 0.000 0.298 173 V C 0.621 176.792 176.094 0.128 0.000 1.031 173 V CA -0.623 61.733 62.300 0.094 0.000 0.871 173 V CB 1.900 33.754 31.823 0.053 0.000 0.988 173 V HN 0.898 nan 8.190 nan 0.000 0.432 174 G N 3.250 112.101 108.800 0.086 0.000 2.367 174 G HA2 0.592 4.551 3.960 -0.000 0.000 0.314 174 G HA3 0.592 4.551 3.960 -0.000 0.000 0.314 174 G C -1.011 173.932 174.900 0.072 0.000 1.130 174 G CA -0.364 44.787 45.100 0.085 0.000 0.864 174 G HN 0.551 nan 8.290 nan 0.000 0.486 175 V N 4.017 123.980 119.914 0.082 0.000 2.540 175 V HA 0.357 4.477 4.120 -0.000 0.000 0.302 175 V C -2.097 174.043 176.094 0.076 0.000 1.035 175 V CA -1.643 60.697 62.300 0.067 0.000 0.873 175 V CB 2.303 34.160 31.823 0.056 0.000 0.992 175 V HN 0.596 nan 8.190 nan 0.000 0.428 176 P HA 0.127 nan 4.420 nan 0.000 0.269 176 P C 0.021 177.366 177.300 0.076 0.000 1.215 176 P CA 0.029 63.178 63.100 0.082 0.000 0.780 176 P CB 0.227 31.971 31.700 0.073 0.000 0.898 177 T N 1.554 116.160 114.554 0.085 0.000 2.916 177 T HA 0.175 4.525 4.350 -0.000 0.000 0.303 177 T C 0.217 174.953 174.700 0.060 0.000 1.025 177 T CA -0.021 62.121 62.100 0.069 0.000 1.142 177 T CB -0.033 68.878 68.868 0.071 0.000 0.947 177 T HN 0.043 nan 8.240 nan 0.000 0.544 178 V N 5.219 125.155 119.914 0.036 0.000 2.472 178 V HA 0.514 4.634 4.120 -0.000 0.000 0.290 178 V C 0.363 176.459 176.094 0.003 0.000 1.037 178 V CA -0.784 61.534 62.300 0.030 0.000 0.908 178 V CB 1.486 33.328 31.823 0.032 0.000 0.985 178 V HN 0.747 nan 8.190 nan 0.000 0.454 179 R N 2.136 122.652 120.500 0.025 0.000 2.803 179 R HA 0.793 5.133 4.340 -0.000 0.000 0.276 179 R C -0.154 176.155 176.300 0.014 0.000 0.978 179 R CA -0.635 55.477 56.100 0.020 0.000 0.939 179 R CB 1.939 32.295 30.300 0.093 0.000 1.179 179 R HN 0.836 nan 8.270 nan 0.000 0.472 180 A N 1.561 124.379 122.820 -0.002 0.000 2.475 180 A HA 0.031 4.351 4.320 -0.000 0.000 0.239 180 A C 0.854 178.461 177.584 0.038 0.000 1.087 180 A CA 0.046 52.089 52.037 0.009 0.000 0.779 180 A CB 0.275 19.273 19.000 -0.003 0.000 1.036 180 A HN 0.694 nan 8.150 nan 0.000 0.506 181 K N 0.449 120.869 120.400 0.034 0.000 2.160 181 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 181 K C 0.926 177.559 176.600 0.055 0.000 1.047 181 K CA 1.894 58.205 56.287 0.040 0.000 0.930 181 K CB -0.304 32.214 32.500 0.030 0.000 0.720 181 K HN 0.908 nan 8.250 nan 0.000 0.450 182 D N -1.367 119.067 120.400 0.056 0.000 2.328 182 D HA 0.049 4.689 4.640 -0.000 0.000 0.226 182 D C 1.091 177.459 176.300 0.114 0.000 1.066 182 D CA 0.764 54.807 54.000 0.072 0.000 0.861 182 D CB 0.138 40.969 40.800 0.051 0.000 0.912 182 D HN 0.252 nan 8.370 nan 0.000 0.521 183 G N -0.109 108.773 108.800 0.137 0.000 2.213 183 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.236 183 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.236 183 G C 0.022 174.963 174.900 0.068 0.000 0.991 183 G CA 0.028 45.263 45.100 0.225 0.000 0.629 183 G HN 0.476 nan 8.290 nan 0.000 0.517 184 L N 2.309 123.542 121.223 0.017 0.000 2.513 184 L HA 0.651 4.991 4.340 -0.000 0.000 0.272 184 L C 1.034 177.871 176.870 -0.055 0.000 1.187 184 L CA 0.272 55.089 54.840 -0.037 0.000 0.895 184 L CB 0.320 42.363 42.059 -0.026 0.000 1.147 184 L HN 0.996 nan 8.230 nan 0.000 0.483 185 A N 6.640 129.408 122.820 -0.088 0.000 2.492 185 A HA 0.291 4.611 4.320 -0.000 0.000 0.254 185 A C 0.092 177.585 177.584 -0.152 0.000 1.091 185 A CA -0.388 51.591 52.037 -0.096 0.000 0.768 185 A CB -0.443 18.501 19.000 -0.095 0.000 1.028 185 A HN 0.792 nan 8.150 nan 0.000 0.498 186 L N 2.206 123.297 121.223 -0.220 0.000 2.456 186 L HA 0.394 4.734 4.340 -0.000 0.000 0.272 186 L C 0.812 177.358 176.870 -0.539 0.000 1.189 186 L CA 0.286 54.860 54.840 -0.444 0.000 0.846 186 L CB 0.788 42.469 42.059 -0.629 0.000 1.111 186 L HN 0.777 nan 8.230 nan 0.000 0.475 187 S N 0.271 115.667 115.700 -0.507 0.000 2.556 187 S HA 0.183 4.653 4.470 -0.000 0.000 0.280 187 S C 0.420 174.978 174.600 -0.071 0.000 1.141 187 S CA -0.573 57.508 58.200 -0.198 0.000 0.883 187 S CB 1.739 64.863 63.200 -0.126 0.000 1.103 187 S HN 0.573 nan 8.310 nan 0.000 0.453 188 S N 2.761 118.530 115.700 0.116 0.000 2.400 188 S HA -0.055 4.415 4.470 -0.000 0.000 0.232 188 S C 1.664 176.080 174.600 -0.306 0.000 1.025 188 S CA 0.924 59.115 58.200 -0.015 0.000 0.993 188 S CB -0.220 62.975 63.200 -0.008 0.000 0.808 188 S HN 0.677 nan 8.310 nan 0.000 0.478 189 R N 1.223 121.510 120.500 -0.354 0.000 2.307 189 R HA 0.141 4.481 4.340 -0.000 0.000 0.199 189 R C 1.218 177.275 176.300 -0.406 0.000 1.000 189 R CA 0.239 55.942 56.100 -0.662 0.000 1.023 189 R CB -0.217 29.767 30.300 -0.527 0.000 0.908 189 R HN 0.311 nan 8.270 nan 0.000 0.473 190 N N 0.618 119.189 118.700 -0.216 0.000 2.289 190 N HA -0.112 4.628 4.740 -0.000 0.000 0.184 190 N C 1.726 177.196 175.510 -0.067 0.000 1.016 190 N CA 1.320 54.303 53.050 -0.113 0.000 0.872 190 N CB -0.466 37.962 38.487 -0.099 0.000 0.973 190 N HN 0.309 nan 8.380 nan 0.000 0.433 191 G N -0.505 108.239 108.800 -0.094 0.000 2.501 191 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 191 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 191 G C 0.854 175.838 174.900 0.140 0.000 1.114 191 G CA 0.317 45.416 45.100 -0.002 0.000 0.757 191 G HN 0.294 nan 8.290 nan 0.000 0.559 192 Y N 0.264 120.546 120.300 -0.030 0.000 2.571 192 Y HA 0.245 4.795 4.550 -0.000 0.000 0.294 192 Y C 1.584 177.473 175.900 -0.019 0.000 1.141 192 Y CA -0.859 57.229 58.100 -0.019 0.000 1.308 192 Y CB -0.528 37.937 38.460 0.008 0.000 1.002 192 Y HN 0.038 nan 8.280 nan 0.000 0.551 193 L N 0.812 122.111 121.223 0.127 0.000 2.397 193 L HA 0.172 4.512 4.340 -0.000 0.000 0.271 193 L C 1.109 177.994 176.870 0.025 0.000 1.148 193 L CA -0.496 54.376 54.840 0.052 0.000 0.825 193 L CB 0.606 42.674 42.059 0.015 0.000 1.117 193 L HN 0.052 nan 8.230 nan 0.000 0.456 194 T N -1.816 112.739 114.554 0.001 0.000 2.748 194 T HA 0.055 4.405 4.350 -0.000 0.000 0.304 194 T C 1.067 175.759 174.700 -0.013 0.000 1.041 194 T CA -0.347 61.747 62.100 -0.009 0.000 1.033 194 T CB 0.655 69.510 68.868 -0.021 0.000 0.995 194 T HN 0.775 nan 8.240 nan 0.000 0.536 195 E N 0.565 120.758 120.200 -0.011 0.000 2.110 195 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 195 E C 1.727 178.316 176.600 -0.018 0.000 0.988 195 E CA 1.258 57.652 56.400 -0.011 0.000 0.804 195 E CB -0.258 29.437 29.700 -0.007 0.000 0.745 195 E HN 0.734 nan 8.360 nan 0.000 0.458 196 E N 1.344 121.529 120.200 -0.024 0.000 2.072 196 E HA -0.115 4.235 4.350 -0.000 0.000 0.190 196 E C 1.865 178.436 176.600 -0.047 0.000 0.982 196 E CA 1.150 57.532 56.400 -0.031 0.000 0.803 196 E CB -0.026 29.655 29.700 -0.031 0.000 0.755 196 E HN 0.377 nan 8.360 nan 0.000 0.453 197 E N 0.108 120.274 120.200 -0.057 0.000 2.153 197 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 197 E C 1.971 178.525 176.600 -0.077 0.000 0.988 197 E CA 0.768 57.113 56.400 -0.092 0.000 0.811 197 E CB -0.004 29.642 29.700 -0.089 0.000 0.746 197 E HN -0.061 nan 8.360 nan 0.000 0.466 198 R N 1.051 121.526 120.500 -0.041 0.000 2.120 198 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 198 R C 1.888 178.177 176.300 -0.018 0.000 1.123 198 R CA 1.369 57.454 56.100 -0.025 0.000 0.975 198 R CB -0.102 30.189 30.300 -0.014 0.000 0.866 198 R HN 0.078 nan 8.270 nan 0.000 0.446 199 Q N -0.204 119.584 119.800 -0.020 0.000 2.297 199 Q HA 0.026 4.366 4.340 -0.000 0.000 0.204 199 Q C 2.029 178.025 176.000 -0.006 0.000 0.962 199 Q CA 1.052 56.850 55.803 -0.008 0.000 0.879 199 Q CB 0.079 28.812 28.738 -0.008 0.000 0.947 199 Q HN 0.452 nan 8.270 nan 0.000 0.462 200 I N 0.133 120.681 120.570 -0.036 0.000 2.716 200 I HA -0.097 4.072 4.170 -0.000 0.000 0.259 200 I C 2.143 178.277 176.117 0.029 0.000 1.172 200 I CA 0.569 61.844 61.300 -0.042 0.000 1.478 200 I CB -0.264 37.639 38.000 -0.162 0.000 1.104 200 I HN -0.005 nan 8.210 nan 0.000 0.439 201 A N 1.814 124.643 122.820 0.014 0.000 1.940 201 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 201 A C -0.128 177.561 177.584 0.174 0.000 1.176 201 A CA 1.631 53.748 52.037 0.133 0.000 0.631 201 A CB -1.841 17.187 19.000 0.047 0.000 0.814 201 A HN 0.266 nan 8.150 nan 0.000 0.446 202 P HA -0.140 nan 4.420 nan 0.000 0.225 202 P C 1.236 178.560 177.300 0.040 0.000 1.148 202 P CA 0.842 63.971 63.100 0.047 0.000 0.779 202 P CB -0.043 31.689 31.700 0.054 0.000 0.780 203 Q N -0.925 118.947 119.800 0.120 0.000 2.226 203 Q HA -0.143 4.196 4.340 -0.000 0.000 0.204 203 Q C 1.997 177.962 176.000 -0.058 0.000 0.975 203 Q CA 0.927 56.786 55.803 0.094 0.000 0.866 203 Q CB -1.004 27.862 28.738 0.214 0.000 0.915 203 Q HN 0.297 nan 8.270 nan 0.000 0.440 204 L N 1.141 122.283 121.223 -0.135 0.000 1.994 204 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 204 L C 2.384 179.021 176.870 -0.389 0.000 1.071 204 L CA 2.431 57.027 54.840 -0.407 0.000 0.745 204 L CB -0.994 40.809 42.059 -0.426 0.000 0.892 204 L HN 0.248 nan 8.230 nan 0.000 0.431 205 S N -0.944 114.501 115.700 -0.425 0.000 2.370 205 S HA -0.257 4.213 4.470 -0.000 0.000 0.226 205 S C 2.003 176.194 174.600 -0.682 0.000 1.033 205 S CA 1.390 59.098 58.200 -0.819 0.000 1.011 205 S CB -0.713 61.882 63.200 -1.009 0.000 0.852 205 S HN 0.539 nan 8.310 nan 0.000 0.457 206 K N 1.001 121.271 120.400 -0.216 0.000 2.032 206 K HA 0.007 4.327 4.320 -0.000 0.000 0.209 206 K C 2.146 178.753 176.600 0.013 0.000 1.048 206 K CA 1.830 58.152 56.287 0.058 0.000 0.927 206 K CB -0.498 32.052 32.500 0.083 0.000 0.712 206 K HN 0.433 nan 8.250 nan 0.000 0.441 207 I N 0.906 121.421 120.570 -0.093 0.000 2.252 207 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 207 I C 2.649 178.703 176.117 -0.103 0.000 1.102 207 I CA 0.916 62.163 61.300 -0.088 0.000 1.385 207 I CB -0.129 37.790 38.000 -0.135 0.000 1.064 207 I HN 0.233 nan 8.210 nan 0.000 0.414 208 M N 0.083 119.556 119.600 -0.212 0.000 2.108 208 M HA -0.251 4.229 4.480 -0.000 0.000 0.261 208 M C 2.126 178.391 176.300 -0.059 0.000 1.066 208 M CA 2.051 57.221 55.300 -0.216 0.000 1.107 208 M CB -0.162 32.198 32.600 -0.399 0.000 1.356 208 M HN 0.261 nan 8.290 nan 0.000 0.406 209 W N 0.275 121.546 121.300 -0.049 0.000 2.436 209 W HA 0.049 4.709 4.660 -0.000 0.000 0.284 209 W C 2.663 179.162 176.519 -0.034 0.000 1.225 209 W CA 1.139 58.462 57.345 -0.037 0.000 1.271 209 W CB -1.247 28.195 29.460 -0.030 0.000 1.114 209 W HN 0.412 nan 8.180 nan 0.000 0.559 210 A N 0.344 123.276 122.820 0.186 0.000 1.902 210 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 210 A C 2.103 179.720 177.584 0.054 0.000 1.181 210 A CA 1.581 53.672 52.037 0.091 0.000 0.623 210 A CB -1.010 18.022 19.000 0.054 0.000 0.818 210 A HN 0.264 nan 8.150 nan 0.000 0.443 211 L N -0.736 120.508 121.223 0.036 0.000 2.017 211 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 211 L C 2.852 179.740 176.870 0.031 0.000 1.073 211 L CA 1.497 56.345 54.840 0.014 0.000 0.745 211 L CB -0.401 41.648 42.059 -0.017 0.000 0.894 211 L HN 0.391 nan 8.230 nan 0.000 0.432 212 A N -0.508 122.351 122.820 0.066 0.000 1.940 212 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 212 A C 2.090 179.702 177.584 0.047 0.000 1.176 212 A CA 1.738 53.818 52.037 0.072 0.000 0.631 212 A CB -0.488 18.598 19.000 0.145 0.000 0.814 212 A HN 0.523 nan 8.150 nan 0.000 0.446 213 E N 0.248 120.478 120.200 0.050 0.000 2.072 213 E HA -0.151 4.198 4.350 -0.000 0.000 0.191 213 E C 1.951 178.553 176.600 0.003 0.000 0.985 213 E CA 1.209 57.619 56.400 0.017 0.000 0.801 213 E CB -0.328 29.381 29.700 0.016 0.000 0.750 213 E HN 0.671 nan 8.360 nan 0.000 0.452 214 K N 0.230 120.634 120.400 0.008 0.000 2.063 214 K HA -0.056 4.263 4.320 -0.000 0.000 0.208 214 K C 2.279 178.874 176.600 -0.007 0.000 1.048 214 K CA 1.298 57.584 56.287 -0.002 0.000 0.928 214 K CB -0.166 32.334 32.500 -0.000 0.000 0.713 214 K HN 0.113 nan 8.250 nan 0.000 0.442 215 M N 0.155 119.755 119.600 -0.001 0.000 2.229 215 M HA -0.120 4.360 4.480 -0.000 0.000 0.264 215 M C 2.370 178.663 176.300 -0.012 0.000 1.063 215 M CA 1.326 56.624 55.300 -0.003 0.000 1.114 215 M CB -0.289 32.314 32.600 0.005 0.000 1.387 215 M HN 0.198 nan 8.290 nan 0.000 0.420 216 A N 0.329 123.140 122.820 -0.016 0.000 1.969 216 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 216 A C 1.924 179.469 177.584 -0.066 0.000 1.169 216 A CA 1.155 53.172 52.037 -0.035 0.000 0.635 216 A CB -0.747 18.235 19.000 -0.031 0.000 0.810 216 A HN 0.487 nan 8.150 nan 0.000 0.445 217 L N -1.389 119.801 121.223 -0.054 0.000 2.599 217 L HA 0.201 4.541 4.340 -0.000 0.000 0.230 217 L C 1.601 178.435 176.870 -0.061 0.000 1.141 217 L CA 0.560 55.360 54.840 -0.067 0.000 0.877 217 L CB -0.107 41.926 42.059 -0.044 0.000 1.009 217 L HN 0.589 nan 8.230 nan 0.000 0.447 218 G N -0.545 108.228 108.800 -0.045 0.000 2.184 218 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.206 218 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.206 218 G C 0.070 174.964 174.900 -0.009 0.000 0.995 218 G CA -0.544 44.541 45.100 -0.025 0.000 0.651 218 G HN 0.395 nan 8.290 nan 0.000 0.511 219 E N 0.307 120.502 120.200 -0.010 0.000 2.384 219 E HA 0.415 4.765 4.350 -0.000 0.000 0.266 219 E C 0.775 177.375 176.600 0.000 0.000 1.012 219 E CA -0.047 56.351 56.400 -0.004 0.000 0.901 219 E CB 0.577 30.274 29.700 -0.005 0.000 0.967 219 E HN 0.204 nan 8.360 nan 0.000 0.435 220 R N 1.487 121.989 120.500 0.003 0.000 2.538 220 R HA 0.045 4.385 4.340 -0.000 0.000 0.372 220 R C -0.433 175.870 176.300 0.006 0.000 0.950 220 R CA -0.118 55.985 56.100 0.006 0.000 1.168 220 R CB 0.667 30.972 30.300 0.010 0.000 1.542 220 R HN 0.408 nan 8.270 nan 0.000 0.536 221 Q N 1.757 121.559 119.800 0.003 0.000 2.513 221 Q HA 0.138 4.478 4.340 -0.000 0.000 0.227 221 Q C 1.395 177.394 176.000 -0.001 0.000 1.257 221 Q CA 0.014 55.818 55.803 0.002 0.000 0.915 221 Q CB 0.415 29.153 28.738 -0.000 0.000 1.507 221 Q HN 0.036 nan 8.270 nan 0.000 0.543 222 I N 0.912 121.484 120.570 0.003 0.000 2.179 222 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 222 I C 1.228 177.340 176.117 -0.007 0.000 1.088 222 I CA 1.242 62.543 61.300 0.002 0.000 1.357 222 I CB -0.546 37.462 38.000 0.014 0.000 1.051 222 I HN 0.365 nan 8.210 nan 0.000 0.409 223 D N 0.913 121.310 120.400 -0.005 0.000 2.144 223 D HA -0.074 4.566 4.640 -0.000 0.000 0.200 223 D C 2.268 178.556 176.300 -0.020 0.000 0.978 223 D CA 1.439 55.431 54.000 -0.015 0.000 0.833 223 D CB -0.076 40.720 40.800 -0.008 0.000 0.961 223 D HN 0.304 nan 8.370 nan 0.000 0.470 224 A N 0.661 123.473 122.820 -0.014 0.000 1.898 224 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 224 A C 2.362 179.934 177.584 -0.020 0.000 1.181 224 A CA 0.750 52.778 52.037 -0.015 0.000 0.620 224 A CB -0.752 18.243 19.000 -0.009 0.000 0.819 224 A HN 0.178 nan 8.150 nan 0.000 0.442 225 L N -0.663 120.549 121.223 -0.019 0.000 2.042 225 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 225 L C 2.529 179.377 176.870 -0.038 0.000 1.076 225 L CA 1.207 56.033 54.840 -0.023 0.000 0.749 225 L CB -0.433 41.615 42.059 -0.018 0.000 0.893 225 L HN 0.381 nan 8.230 nan 0.000 0.432 226 L N -1.055 120.140 121.223 -0.046 0.000 2.131 226 L HA -0.144 4.196 4.340 -0.000 0.000 0.206 226 L C 2.571 179.398 176.870 -0.072 0.000 1.087 226 L CA 0.515 55.312 54.840 -0.071 0.000 0.767 226 L CB -0.390 41.614 42.059 -0.091 0.000 0.917 226 L HN 0.194 nan 8.230 nan 0.000 0.441 227 E N 0.766 120.934 120.200 -0.054 0.000 2.118 227 E HA -0.276 4.074 4.350 -0.000 0.000 0.195 227 E C 1.928 178.503 176.600 -0.040 0.000 0.992 227 E CA 1.475 57.848 56.400 -0.046 0.000 0.804 227 E CB 0.066 29.746 29.700 -0.032 0.000 0.741 227 E HN 0.360 nan 8.360 nan 0.000 0.458 228 E N -0.194 119.984 120.200 -0.036 0.000 2.072 228 E HA -0.030 4.320 4.350 -0.000 0.000 0.191 228 E C 1.831 178.407 176.600 -0.040 0.000 0.985 228 E CA 1.447 57.829 56.400 -0.030 0.000 0.801 228 E CB -0.512 29.175 29.700 -0.023 0.000 0.750 228 E HN 0.240 nan 8.360 nan 0.000 0.452 229 A N 0.850 123.637 122.820 -0.056 0.000 1.933 229 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 229 A C 2.442 179.973 177.584 -0.087 0.000 1.175 229 A CA 1.967 53.958 52.037 -0.077 0.000 0.628 229 A CB -1.000 17.941 19.000 -0.098 0.000 0.814 229 A HN 0.396 nan 8.150 nan 0.000 0.444 230 A N -0.065 122.707 122.820 -0.080 0.000 1.902 230 A HA 0.164 4.484 4.320 -0.000 0.000 0.217 230 A C 2.512 180.074 177.584 -0.037 0.000 1.181 230 A CA 2.053 54.049 52.037 -0.069 0.000 0.623 230 A CB -1.043 17.918 19.000 -0.064 0.000 0.818 230 A HN 1.062 nan 8.150 nan 0.000 0.443 231 A N -1.009 121.794 122.820 -0.028 0.000 1.908 231 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 231 A C 2.120 179.703 177.584 -0.001 0.000 1.181 231 A CA 1.727 53.758 52.037 -0.010 0.000 0.627 231 A CB -0.479 18.515 19.000 -0.011 0.000 0.818 231 A HN 0.519 nan 8.150 nan 0.000 0.445 232 Q N -0.321 119.471 119.800 -0.013 0.000 2.119 232 Q HA -0.068 4.272 4.340 -0.000 0.000 0.201 232 Q C 2.198 178.209 176.000 0.017 0.000 0.972 232 Q CA 1.161 56.963 55.803 -0.002 0.000 0.847 232 Q CB -0.480 28.248 28.738 -0.017 0.000 0.903 232 Q HN 0.734 nan 8.270 nan 0.000 0.433 233 L N 0.169 121.382 121.223 -0.018 0.000 2.017 233 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 233 L C 2.480 179.449 176.870 0.164 0.000 1.073 233 L CA 0.911 55.760 54.840 0.014 0.000 0.745 233 L CB -0.595 41.369 42.059 -0.158 0.000 0.894 233 L HN 0.167 nan 8.230 nan 0.000 0.432 234 L N -0.467 120.811 121.223 0.092 0.000 2.042 234 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 234 L C 2.847 179.766 176.870 0.082 0.000 1.076 234 L CA 1.372 56.267 54.840 0.091 0.000 0.749 234 L CB -0.522 41.566 42.059 0.048 0.000 0.893 234 L HN 0.265 nan 8.230 nan 0.000 0.432 235 R N 0.254 120.793 120.500 0.064 0.000 2.105 235 R HA -0.163 4.177 4.340 -0.000 0.000 0.239 235 R C 1.877 178.215 176.300 0.063 0.000 1.135 235 R CA 1.963 58.093 56.100 0.051 0.000 0.967 235 R CB -0.106 30.217 30.300 0.037 0.000 0.861 235 R HN 0.426 nan 8.270 nan 0.000 0.442 236 V N -3.631 116.347 119.914 0.107 0.000 3.647 236 V HA 0.446 4.566 4.120 -0.000 0.000 0.279 236 V C 0.876 177.005 176.094 0.058 0.000 1.314 236 V CA 0.519 62.880 62.300 0.101 0.000 1.125 236 V CB 0.438 32.347 31.823 0.144 0.000 0.907 236 V HN 0.451 nan 8.190 nan 0.000 0.434 237 G N -0.459 108.384 108.800 0.071 0.000 2.175 237 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.182 237 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.182 237 G C -0.303 174.563 174.900 -0.057 0.000 1.003 237 G CA -0.152 44.937 45.100 -0.018 0.000 0.666 237 G HN 0.447 nan 8.290 nan 0.000 0.506 238 F N 1.219 121.181 119.950 0.021 0.000 2.378 238 F HA 0.600 5.127 4.527 -0.000 0.000 0.319 238 F C 1.058 176.891 175.800 0.054 0.000 1.155 238 F CA 0.255 58.281 58.000 0.043 0.000 1.157 238 F CB 1.429 40.444 39.000 0.025 0.000 1.252 238 F HN -0.082 nan 8.300 nan 0.000 0.550 239 T N 3.706 118.458 114.554 0.330 0.000 2.874 239 T HA 0.289 4.639 4.350 -0.000 0.000 0.321 239 T C -2.622 172.239 174.700 0.268 0.000 1.075 239 T CA -1.587 60.654 62.100 0.235 0.000 0.966 239 T CB 0.793 69.761 68.868 0.167 0.000 1.001 239 T HN 0.122 nan 8.240 nan 0.000 0.476 240 P HA 0.157 nan 4.420 nan 0.000 0.266 240 P C 0.060 177.422 177.300 0.103 0.000 1.195 240 P CA -0.152 62.989 63.100 0.069 0.000 0.768 240 P CB 0.720 32.411 31.700 -0.014 0.000 0.838 241 D N 1.045 121.486 120.400 0.069 0.000 2.507 241 D HA 0.127 4.767 4.640 -0.000 0.000 0.280 241 D C -0.058 176.208 176.300 -0.056 0.000 1.219 241 D CA -0.571 53.467 54.000 0.063 0.000 1.085 241 D CB 0.580 41.417 40.800 0.062 0.000 1.134 241 D HN 0.299 nan 8.370 nan 0.000 0.583 242 E N 0.109 120.257 120.200 -0.086 0.000 2.376 242 E HA 0.211 4.561 4.350 -0.000 0.000 0.266 242 E C -0.457 175.817 176.600 -0.544 0.000 1.009 242 E CA 0.084 56.302 56.400 -0.304 0.000 0.902 242 E CB 0.864 30.426 29.700 -0.230 0.000 0.972 242 E HN 0.250 nan 8.360 nan 0.000 0.439 243 L N 3.296 124.108 121.223 -0.686 0.000 2.330 243 L HA 0.592 4.932 4.340 -0.000 0.000 0.271 243 L C -0.547 175.784 176.870 -0.898 0.000 1.013 243 L CA -0.816 53.680 54.840 -0.573 0.000 0.816 243 L CB 0.691 42.570 42.059 -0.299 0.000 1.287 243 L HN 0.455 nan 8.230 nan 0.000 0.435 244 F N 1.321 121.245 119.950 -0.044 0.000 2.613 244 F HA 0.612 5.139 4.527 -0.000 0.000 0.310 244 F C -0.402 175.368 175.800 -0.049 0.000 1.085 244 F CA -0.606 57.372 58.000 -0.036 0.000 0.945 244 F CB 1.858 40.844 39.000 -0.024 0.000 1.298 244 F HN 0.109 nan 8.300 nan 0.000 0.455 245 I N 3.318 123.983 120.570 0.158 0.000 2.468 245 I HA 0.549 4.719 4.170 -0.000 0.000 0.285 245 I C -0.688 175.469 176.117 0.066 0.000 1.039 245 I CA -0.665 60.677 61.300 0.071 0.000 1.074 245 I CB 1.535 39.552 38.000 0.027 0.000 1.228 245 I HN 0.466 nan 8.210 nan 0.000 0.436 246 R N 3.080 123.598 120.500 0.031 0.000 2.888 246 R HA 0.343 4.683 4.340 -0.000 0.000 0.264 246 R C -0.955 175.351 176.300 0.010 0.000 1.045 246 R CA -0.982 55.130 56.100 0.020 0.000 0.962 246 R CB 1.466 31.767 30.300 0.002 0.000 1.210 246 R HN 0.588 nan 8.270 nan 0.000 0.479 247 D N 0.861 121.272 120.400 0.017 0.000 2.458 247 D HA 0.020 4.660 4.640 -0.000 0.000 0.243 247 D C 0.702 177.029 176.300 0.044 0.000 1.146 247 D CA 0.292 54.307 54.000 0.025 0.000 0.877 247 D CB 1.234 42.049 40.800 0.024 0.000 1.176 247 D HN 0.528 nan 8.370 nan 0.000 0.461 248 A N 4.162 127.015 122.820 0.056 0.000 2.015 248 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 248 A C 1.936 179.628 177.584 0.180 0.000 1.163 248 A CA 1.344 53.454 52.037 0.121 0.000 0.646 248 A CB -0.196 18.870 19.000 0.109 0.000 0.806 248 A HN 0.808 nan 8.150 nan 0.000 0.448 249 E N -0.705 119.553 120.200 0.098 0.000 2.140 249 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 249 E C 1.875 178.500 176.600 0.041 0.000 0.973 249 E CA 1.434 57.873 56.400 0.064 0.000 0.829 249 E CB 0.098 29.822 29.700 0.039 0.000 0.781 249 E HN 0.673 nan 8.360 nan 0.000 0.466 250 T N -2.313 112.262 114.554 0.036 0.000 2.990 250 T HA 0.183 4.533 4.350 -0.000 0.000 0.250 250 T C 1.239 175.944 174.700 0.008 0.000 1.041 250 T CA 0.159 62.267 62.100 0.013 0.000 1.010 250 T CB 0.120 68.992 68.868 0.006 0.000 1.003 250 T HN 0.270 nan 8.240 nan 0.000 0.499 251 L N -0.301 120.940 121.223 0.029 0.000 4.696 251 L HA -0.187 4.153 4.340 -0.000 0.000 0.425 251 L C -0.012 176.843 176.870 -0.025 0.000 1.115 251 L CA 0.354 55.199 54.840 0.008 0.000 0.996 251 L CB -1.751 40.307 42.059 -0.002 0.000 2.077 251 L HN 0.420 nan 8.230 nan 0.000 0.792 252 Q N -0.095 119.698 119.800 -0.011 0.000 2.249 252 Q HA 0.456 4.796 4.340 -0.000 0.000 0.226 252 Q C -1.982 174.018 176.000 0.001 0.000 0.983 252 Q CA -1.802 53.994 55.803 -0.012 0.000 0.930 252 Q CB 0.197 28.931 28.738 -0.006 0.000 1.193 252 Q HN -0.066 nan 8.270 nan 0.000 0.508 253 P HA -0.016 nan 4.420 nan 0.000 0.267 253 P C -0.288 177.023 177.300 0.019 0.000 1.200 253 P CA 0.199 63.311 63.100 0.021 0.000 0.772 253 P CB 0.342 32.057 31.700 0.025 0.000 0.855 254 L N 1.744 122.980 121.223 0.022 0.000 2.483 254 L HA 0.197 4.537 4.340 -0.000 0.000 0.276 254 L C 1.246 178.127 176.870 0.017 0.000 1.213 254 L CA 0.750 55.602 54.840 0.019 0.000 0.843 254 L CB -0.207 41.864 42.059 0.020 0.000 1.107 254 L HN 0.527 nan 8.230 nan 0.000 0.487 255 T N -2.251 112.312 114.554 0.016 0.000 2.804 255 T HA 0.338 4.688 4.350 -0.000 0.000 0.290 255 T C 1.008 175.716 174.700 0.015 0.000 1.099 255 T CA -0.276 61.832 62.100 0.014 0.000 1.011 255 T CB 1.317 70.192 68.868 0.012 0.000 1.291 255 T HN 0.314 nan 8.240 nan 0.000 0.523 256 V N -1.101 118.820 119.914 0.013 0.000 2.469 256 V HA -0.096 4.024 4.120 -0.000 0.000 0.251 256 V C 1.653 177.755 176.094 0.013 0.000 1.064 256 V CA 1.953 64.261 62.300 0.013 0.000 1.066 256 V CB -1.041 30.788 31.823 0.011 0.000 0.667 256 V HN 0.826 nan 8.190 nan 0.000 0.461 257 D N 0.545 120.952 120.400 0.013 0.000 2.317 257 D HA 0.051 4.691 4.640 -0.000 0.000 0.211 257 D C 1.093 177.402 176.300 0.015 0.000 0.966 257 D CA 0.653 54.661 54.000 0.013 0.000 0.876 257 D CB 0.018 40.824 40.800 0.011 0.000 0.927 257 D HN 0.534 nan 8.370 nan 0.000 0.519 258 S N 0.779 116.489 115.700 0.017 0.000 2.533 258 S HA 0.060 4.530 4.470 -0.000 0.000 0.282 258 S C 1.227 175.840 174.600 0.022 0.000 1.304 258 S CA 0.025 58.237 58.200 0.020 0.000 1.063 258 S CB 1.575 64.787 63.200 0.020 0.000 0.881 258 S HN 0.187 nan 8.310 nan 0.000 0.493 259 Q N 0.903 120.717 119.800 0.024 0.000 2.353 259 Q HA 0.194 4.534 4.340 -0.000 0.000 0.240 259 Q C 0.313 176.331 176.000 0.030 0.000 0.868 259 Q CA 0.251 56.070 55.803 0.027 0.000 0.944 259 Q CB 0.640 29.393 28.738 0.025 0.000 1.104 259 Q HN 0.684 nan 8.270 nan 0.000 0.531 260 Q N -0.108 119.711 119.800 0.031 0.000 2.315 260 Q HA 0.640 4.980 4.340 -0.000 0.000 0.273 260 Q C -1.918 174.098 176.000 0.027 0.000 1.053 260 Q CA -0.491 55.332 55.803 0.033 0.000 0.817 260 Q CB 2.144 30.908 28.738 0.044 0.000 1.326 260 Q HN 0.147 nan 8.270 nan 0.000 0.423 261 A N 2.312 125.142 122.820 0.016 0.000 2.311 261 A HA 0.772 5.092 4.320 -0.000 0.000 0.334 261 A C -1.321 176.242 177.584 -0.034 0.000 1.139 261 A CA -0.595 51.441 52.037 -0.001 0.000 0.830 261 A CB 1.909 20.910 19.000 0.001 0.000 1.234 261 A HN 0.503 nan 8.150 nan 0.000 0.483 262 V N 2.960 122.826 119.914 -0.080 0.000 2.487 262 V HA 0.524 4.644 4.120 -0.000 0.000 0.298 262 V C -0.772 175.245 176.094 -0.129 0.000 1.028 262 V CA -0.626 61.563 62.300 -0.185 0.000 0.860 262 V CB 1.149 32.695 31.823 -0.462 0.000 0.991 262 V HN 0.690 nan 8.190 nan 0.000 0.427 263 I N 7.578 128.081 120.570 -0.111 0.000 2.371 263 I HA 0.342 4.512 4.170 -0.000 0.000 0.290 263 I C -0.452 175.606 176.117 -0.097 0.000 1.028 263 I CA -0.033 61.223 61.300 -0.074 0.000 1.345 263 I CB 0.986 38.948 38.000 -0.063 0.000 1.407 263 I HN 0.387 nan 8.210 nan 0.000 0.501 264 L N 7.510 128.714 121.223 -0.032 0.000 2.316 264 L HA 0.498 4.838 4.340 -0.000 0.000 0.280 264 L C -0.377 176.495 176.870 0.003 0.000 1.006 264 L CA -0.361 54.482 54.840 0.004 0.000 0.836 264 L CB 0.929 43.056 42.059 0.113 0.000 1.221 264 L HN 0.482 nan 8.230 nan 0.000 0.418 265 M N 2.991 122.550 119.600 -0.068 0.000 2.472 265 M HA 0.788 5.268 4.480 -0.000 0.000 0.331 265 M C -0.307 175.924 176.300 -0.115 0.000 1.170 265 M CA -0.495 54.731 55.300 -0.123 0.000 1.009 265 M CB 1.914 34.397 32.600 -0.195 0.000 1.672 265 M HN 0.602 nan 8.290 nan 0.000 0.453 266 A N 1.931 124.669 122.820 -0.136 0.000 2.517 266 A HA 0.942 5.262 4.320 -0.000 0.000 0.297 266 A C -1.479 176.012 177.584 -0.155 0.000 1.050 266 A CA -0.479 51.469 52.037 -0.148 0.000 0.694 266 A CB 1.601 20.539 19.000 -0.105 0.000 1.277 266 A HN 1.061 nan 8.150 nan 0.000 0.400 267 A N 0.905 123.627 122.820 -0.164 0.000 2.555 267 A HA 0.639 4.959 4.320 -0.000 0.000 0.297 267 A C -1.690 175.942 177.584 0.080 0.000 1.060 267 A CA -0.483 51.542 52.037 -0.020 0.000 0.710 267 A CB 0.502 19.429 19.000 -0.121 0.000 1.282 267 A HN 1.014 nan 8.150 nan 0.000 0.399 268 W N 1.095 122.496 121.300 0.168 0.000 2.272 268 W HA 0.567 5.227 4.660 -0.000 0.000 0.318 268 W C -0.129 176.489 176.519 0.165 0.000 1.255 268 W CA 0.092 57.523 57.345 0.144 0.000 1.200 268 W CB 1.386 30.891 29.460 0.075 0.000 1.170 268 W HN 0.526 nan 8.180 nan 0.000 0.549 269 L N 4.398 125.797 121.223 0.293 0.000 2.446 269 L HA 0.665 5.005 4.340 -0.000 0.000 0.268 269 L C 0.625 177.538 176.870 0.071 0.000 0.975 269 L CA 0.369 55.206 54.840 -0.006 0.000 0.848 269 L CB 0.810 42.691 42.059 -0.298 0.000 1.225 269 L HN 0.765 nan 8.230 nan 0.000 0.410 270 G N 4.533 113.358 108.800 0.041 0.000 2.685 270 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.329 270 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.329 270 G C 0.801 175.792 174.900 0.151 0.000 1.271 270 G CA 0.791 45.920 45.100 0.049 0.000 1.003 270 G HN 0.674 nan 8.290 nan 0.000 0.549 271 K N 1.382 121.868 120.400 0.143 0.000 2.418 271 K HA 0.510 4.830 4.320 -0.000 0.000 0.195 271 K C 1.166 178.029 176.600 0.439 0.000 1.035 271 K CA 0.613 57.019 56.287 0.199 0.000 1.003 271 K CB 0.284 32.782 32.500 -0.002 0.000 0.793 271 K HN 0.708 nan 8.250 nan 0.000 0.494 272 A N 1.876 124.925 122.820 0.381 0.000 2.289 272 A HA 0.295 4.615 4.320 -0.000 0.000 0.298 272 A C -0.615 176.997 177.584 0.046 0.000 1.208 272 A CA -0.467 51.740 52.037 0.283 0.000 0.845 272 A CB 0.365 19.465 19.000 0.165 0.000 1.125 272 A HN 0.185 nan 8.150 nan 0.000 0.517 273 R N 3.723 123.994 120.500 -0.381 0.000 2.230 273 R HA 0.458 4.798 4.340 -0.000 0.000 0.337 273 R C -1.089 174.969 176.300 -0.403 0.000 1.063 273 R CA -0.245 55.338 56.100 -0.863 0.000 0.935 273 R CB -0.033 29.344 30.300 -1.538 0.000 1.121 273 R HN 0.754 nan 8.270 nan 0.000 0.486 274 L N 6.444 127.529 121.223 -0.230 0.000 2.357 274 L HA 0.508 4.848 4.340 -0.000 0.000 0.273 274 L C 0.396 177.164 176.870 -0.169 0.000 1.080 274 L CA -0.817 53.941 54.840 -0.137 0.000 0.803 274 L CB 1.236 43.288 42.059 -0.011 0.000 1.174 274 L HN 0.600 nan 8.230 nan 0.000 0.443 275 I N -1.701 118.782 120.570 -0.144 0.000 2.934 275 I HA 0.768 4.938 4.170 -0.000 0.000 0.306 275 I C -1.419 174.627 176.117 -0.119 0.000 1.110 275 I CA -0.549 60.673 61.300 -0.130 0.000 1.019 275 I CB 2.519 40.458 38.000 -0.100 0.000 1.227 275 I HN 0.447 nan 8.210 nan 0.000 0.434 276 D N 1.745 122.070 120.400 -0.126 0.000 2.639 276 D HA 0.514 5.154 4.640 -0.000 0.000 0.271 276 D C -1.912 174.315 176.300 -0.121 0.000 1.254 276 D CA -0.277 53.642 54.000 -0.135 0.000 0.810 276 D CB 2.542 43.209 40.800 -0.222 0.000 1.351 276 D HN 0.976 nan 8.370 nan 0.000 0.427 277 N N -0.151 118.481 118.700 -0.113 0.000 2.927 277 N HA 0.583 5.323 4.740 -0.000 0.000 0.248 277 N C -1.880 173.579 175.510 -0.085 0.000 1.443 277 N CA -0.716 52.264 53.050 -0.117 0.000 0.870 277 N CB 1.812 40.220 38.487 -0.132 0.000 1.444 277 N HN 0.213 nan 8.380 nan 0.000 0.519 278 Q N 0.365 120.114 119.800 -0.084 0.000 2.327 278 Q HA 0.486 4.826 4.340 -0.000 0.000 0.265 278 Q C -2.095 173.888 176.000 -0.027 0.000 0.993 278 Q CA -0.374 55.436 55.803 0.011 0.000 0.885 278 Q CB 1.496 30.292 28.738 0.096 0.000 1.379 278 Q HN 0.738 nan 8.270 nan 0.000 0.408 279 L N 3.004 124.232 121.223 0.008 0.000 2.371 279 L HA 0.652 4.992 4.340 -0.000 0.000 0.272 279 L C -0.554 176.334 176.870 0.030 0.000 1.124 279 L CA -0.787 54.056 54.840 0.005 0.000 0.816 279 L CB 1.151 43.238 42.059 0.046 0.000 1.129 279 L HN 0.447 nan 8.230 nan 0.000 0.448 280 V N 1.696 121.621 119.914 0.018 0.000 2.482 280 V HA 0.184 4.304 4.120 -0.000 0.000 0.295 280 V C -0.671 175.437 176.094 0.024 0.000 1.026 280 V CA -0.753 61.561 62.300 0.024 0.000 0.856 280 V CB 1.764 33.598 31.823 0.018 0.000 1.001 280 V HN 0.586 nan 8.190 nan 0.000 0.424 281 D N 3.405 123.821 120.400 0.026 0.000 2.339 281 D HA 0.296 4.936 4.640 -0.000 0.000 0.256 281 D C 0.883 177.201 176.300 0.030 0.000 1.214 281 D CA 0.183 54.200 54.000 0.030 0.000 0.877 281 D CB 1.323 42.141 40.800 0.030 0.000 1.111 281 D HN 0.455 nan 8.370 nan 0.000 0.478 282 L N 2.764 124.007 121.223 0.033 0.000 2.591 282 L HA 0.170 4.510 4.340 -0.000 0.000 0.228 282 L C 0.891 177.795 176.870 0.056 0.000 1.133 282 L CA 0.149 55.011 54.840 0.037 0.000 0.880 282 L CB -0.062 42.016 42.059 0.031 0.000 1.033 282 L HN 0.095 nan 8.230 nan 0.000 0.450 283 R N -0.336 120.199 120.500 0.059 0.000 2.390 283 R HA 0.426 4.766 4.340 -0.000 0.000 0.291 283 R C -0.566 175.814 176.300 0.133 0.000 1.070 283 R CA -0.288 55.856 56.100 0.072 0.000 1.014 283 R CB 0.824 31.152 30.300 0.047 0.000 1.007 283 R HN 0.011 nan 8.270 nan 0.000 0.466 284 H N 0.000 119.073 119.070 0.005 0.000 2.539 284 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 284 H CA 0.000 56.050 56.048 0.003 0.000 1.023 284 H CB 0.000 29.764 29.762 0.003 0.000 1.292 284 H HN 0.000 nan 8.280 nan 0.000 0.496